# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_nj871cu
_database_code_depnum_ccdc_archive 'CCDC 2154518'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2022-02-24 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_audit_creation_date             2022-02-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H162 O25 Rb2 Si6 U2, 2(C3 H7)'
_chemical_formula_sum            'C78 H176 O25 Rb2 Si6 U2'
_chemical_formula_weight         2329.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C78 H176 O25 Si6 Rb2 U2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.4688 1.6079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.04416(15)
_cell_length_b                   29.0153(3)
_cell_length_c                   27.5170(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.0486(9)
_cell_angle_gamma                90
_cell_volume                     11211.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27315
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.5750
_cell_measurement_theta_min      3.4880
_shelx_estimated_absorpt_T_max   0.604
_shelx_estimated_absorpt_T_min   0.077
_exptl_absorpt_coefficient_mu    10.209
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.046
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4744
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0463
2 0 -1 0.1832
0 -2 -1 0.1722
0 2 1 0.2327
1 0 0 0.1870
-2 -1 0 0.2456
-1 0 0 0.2637
1 -1 0 0.1771
5 -12 -9 0.1516
6 4 13 0.1247
0 12 14 0.1603
5 -8 13 0.1062
1 -2 -18 0.0527
6 4 -14 0.1339
0 15 -11 0.2224
-6 -2 14 0.1540
0 -3 -18 0.0579
-2 0 -17 0.0847
0 0 18 0.0060

_exptl_crystal_size_max          0.518
_exptl_crystal_size_mid          0.437
_exptl_crystal_size_min          0.055
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -0.0001 -1.0000 -0.0528 0.0063 0.0175
2.0000 -0.0004 -1.0002 -0.0125 -0.1382 0.1779
-0.0000 -1.9999 -1.0000 -0.0221 0.0854 0.0812
0.0000 1.9999 1.0000 0.0221 -0.0854 -0.0812
1.0000 -0.0002 -0.0001 0.0201 -0.0722 0.0802
-2.0000 -0.9996 0.0002 -0.0249 0.1841 -0.1285
-1.0000 0.0002 0.0001 -0.0201 0.0722 -0.0802
1.0000 -1.0001 -0.0000 0.0355 -0.0327 0.1121
5.1515 -12.4163 -9.0525 -0.1839 0.1757 0.9671
6.0267 4.2470 12.5686 0.7199 -0.6821 0.1281
-0.4895 11.7842 13.9422 0.5456 -0.5182 -0.6586
4.9824 -8.1529 12.6035 0.8909 -0.1163 0.4391
0.9108 -1.8186 -17.7275 -0.8899 0.1171 0.4409
5.6083 3.6560 -13.8447 -0.6742 -0.4632 0.5752
0.1752 15.1161 -10.6413 -0.7902 -0.5442 -0.2818
-5.9170 -2.3866 13.6060 0.6359 0.4368 -0.6362
-0.0537 -2.5212 -17.7062 -0.8974 0.2145 0.3856
-1.8356 0.2924 -17.4293 -0.9618 0.2301 0.1482
0.1002 0.1082 17.8603 0.9435 -0.1233 -0.3077

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            57578
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.781
_diffrn_reflns_theta_min         3.046
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  18.00   1.00    2.00    --  -40.91  71.00 -45.00   29
  2  ω   -115.00 -15.00   1.00    2.00    --  -40.91 -71.00-176.00  100
  3  ω    -47.00 -21.00   1.00    2.00    --  -40.91  71.00 -45.00   26
  4  ω     45.00 126.00   1.00    8.00    --  105.15 -71.00-176.00   81
  5  ω     74.00 178.00   1.00    8.00    --  105.15  71.00 -45.00  104
  6  ω     62.00  95.00   1.00    2.00    --   40.91  71.00 -45.00   33
  7  ω      7.00  77.00   1.00    2.00    --   40.91 -99.00  30.00   70
  8  ω      8.00  52.00   1.00    2.00    --   40.91 -99.00   0.00   44
  9  ω     27.00  96.00   1.00    2.00    --   40.91-125.00-150.00   69
 10  ω     30.00  57.00   1.00    8.00    --  105.15-111.00  30.00   27
 11  ω    115.00 177.00   1.00    8.00    --  105.15  77.00-150.00   62
 12  ω    103.00 171.00   1.00    8.00    --  105.15  77.00   0.00   68
 13  ω     76.00 166.00   1.00    8.00    --  105.15  61.00 -90.00   90
 14  ω    106.00 132.00   1.00    8.00    --  105.15 111.00 150.00   26
 15  ω    141.00 166.00   1.00    8.00    --  105.15 111.00 150.00   25
 16  ω     80.00 107.00   1.00    8.00    --  105.15-111.00  30.00   27
 17  ω     91.00 122.00   1.00    8.00    --  105.15 178.00-150.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0201352000
_diffrn_orient_matrix_UB_12      -0.0153380000
_diffrn_orient_matrix_UB_13      0.0528053000
_diffrn_orient_matrix_UB_21      -0.0722514000
_diffrn_orient_matrix_UB_22      -0.0395683000
_diffrn_orient_matrix_UB_23      -0.0062587000
_diffrn_orient_matrix_UB_31      0.0801842000
_diffrn_orient_matrix_UB_32      -0.0318765000
_diffrn_orient_matrix_UB_33      -0.0174823000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19605
_reflns_number_total             21687
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.154
_refine_diff_density_min         -1.551
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1145
_refine_ls_number_reflns         21687
_refine_ls_number_restraints     1446
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0872P)²+50.7878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1592
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C123-C122 = C122-C121
 1.54 with sigma of 0.02
 C33-C20 = C34-C33
 1.54 with sigma of 0.02
 C7-C5 \\sim C5-C14 \\sim C8-C5 \\sim C5-C15 \\sim C6-C5 \\sim C5-C13
 with sigma of 0.02
 C7-C6 \\sim C6-C8 \\sim C7-C8
 with sigma of 0.02
 C14-C13 \\sim C13-C15 \\sim C14-C15
 with sigma of 0.02
 C18-C19 \\sim C19-C17 \\sim C17-C18
 with sigma of 0.02
 C71-C72 \\sim C72-C70 \\sim C70-C71
 with sigma of 0.02
 C71-C69 \\sim C72-C69 \\sim C70-C69 \\sim C18-C16 \\sim C17-C16 \\sim C19-C16
 with sigma of 0.02
 C106-C105 \\sim C107-C105 \\sim C108-C105
 with sigma of 0.02
 C106-C108 \\sim C108-C107 \\sim C106-C107
 with sigma of 0.02
 O64-C69 \\sim O64-C16
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim C7 \\sim C8 \\sim C13 \\sim C14 \\sim C15: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C105 \\sim C106 \\sim C107 \\sim C108: within 2A with sigma of 0.01 and sigma
for terminal atoms of 2 within 2A
C16 \\sim C17 \\sim C18 \\sim C19 \\sim C69 \\sim C70 \\sim C71 \\sim C72:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C91) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C110) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C63) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(1)
 Sof(C16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=1-FVAR(2)
 Sof(C69)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C71)=Sof(H71A)=Sof(H71B)=
 Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C121(H12D,H12E), C122(H12F,H12G)
6.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C),
 C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,H90B,
 H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C102(H10D,H10E,H10F),
 C103(H10G,H10H,H10I), C104(H10J,H10K,H10L), C106(H10M,H10N,H10O), C107(H10P,
 H10Q,H10R), C108(H10S,H10T,H10U), C110(H11D,H11E,H11F), C111(H11G,H11H,H11I),
 C112(H11J,H11K,H11L), C20(H20A,H20B,H20C), C123(H12H,H12I,H12J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.55087(2) 0.68053(2) 0.19529(2) 0.02904(8) Uani 1 1 d . . . . .
U2 U 0.44858(2) 0.60214(2) 0.31142(2) 0.02828(8) Uani 1 1 d . . . . .
Rb1 Rb 0.44708(7) 0.56178(3) 0.17307(3) 0.0556(2) Uani 1 1 d . . . . .
Rb2 Rb 0.61854(5) 0.70185(2) 0.34214(3) 0.03977(16) Uani 1 1 d . . . . .
Si1 Si 0.34788(16) 0.69347(8) 0.10900(8) 0.0429(5) Uani 1 1 d . . . . .
Si2 Si 0.66532(15) 0.59465(7) 0.10961(8) 0.0351(4) Uani 1 1 d . . . . .
Si3 Si 0.68674(13) 0.78096(6) 0.24425(8) 0.0338(4) Uani 1 1 d . . . . .
Si4 Si 0.69730(14) 0.58030(7) 0.35743(8) 0.0362(4) Uani 1 1 d . . . . .
Si5 Si 0.37694(15) 0.68797(8) 0.40615(8) 0.0386(4) Uani 1 1 d . . . . .
Si6 Si 0.32652(14) 0.49223(7) 0.26693(8) 0.0344(4) Uani 1 1 d . . . . .
O1 O 0.4888(4) 0.63550(18) 0.2473(2) 0.0409(10) Uani 1 1 d . . . . .
O2 O 0.4232(4) 0.6983(2) 0.1526(2) 0.0479(12) Uani 1 1 d . . . . .
O3 O 0.3839(4) 0.7153(2) 0.0579(2) 0.0499(11) Uani 1 1 d . . . . .
O4 O 0.3355(5) 0.6378(2) 0.0987(2) 0.0523(11) Uani 1 1 d . . . . .
O5 O 0.2459(4) 0.7174(2) 0.1200(2) 0.0514(12) Uani 1 1 d . . . . .
O21 O 0.6186(4) 0.62630(19) 0.1494(2) 0.0426(10) Uani 1 1 d . . . . .
O22 O 0.7789(4) 0.5995(2) 0.1067(2) 0.0476(12) Uani 1 1 d . . . . .
O23 O 0.6254(4) 0.6033(2) 0.0538(2) 0.0445(11) Uani 1 1 d . . . . .
O24 O 0.6295(4) 0.54215(19) 0.1214(2) 0.0461(11) Uani 1 1 d . . . . .
O41 O 0.6269(4) 0.73414(17) 0.2426(2) 0.0370(9) Uani 1 1 d . . . . .
O42 O 0.7408(4) 0.78161(19) 0.2976(2) 0.0447(10) Uani 1 1 d . . . . .
O43 O 0.7690(4) 0.78524(19) 0.2035(2) 0.0432(10) Uani 1 1 d . . . . .
O44 O 0.6217(4) 0.82693(18) 0.2362(2) 0.0417(11) Uani 1 1 d . . . . .
O61 O 0.5892(4) 0.59450(19) 0.3475(2) 0.0410(10) Uani 1 1 d . . . . .
O62 O 0.7131(4) 0.5561(2) 0.4102(2) 0.0547(14) Uani 1 1 d . . . . .
O63 O 0.7595(4) 0.62810(18) 0.3544(2) 0.0422(10) Uani 1 1 d . . . . .
O64 O 0.7422(4) 0.54516(19) 0.3183(2) 0.0476(12) Uani 1 1 d D . . . .
O81 O 0.3986(4) 0.6600(2) 0.3580(2) 0.0431(10) Uani 1 1 d . . . . .
O82 O 0.2763(4) 0.7159(2) 0.4032(2) 0.0437(11) Uani 1 1 d . . . . .
O83 O 0.3716(5) 0.6574(2) 0.4550(2) 0.0533(13) Uani 1 1 d . . . . .
O84 O 0.4682(4) 0.7233(2) 0.4150(2) 0.0457(10) Uani 1 1 d . . . . .
O101 O 0.3828(4) 0.53938(18) 0.2756(2) 0.0415(11) Uani 1 1 d . . . . .
O102 O 0.3428(4) 0.47822(18) 0.2104(2) 0.0414(10) Uani 1 1 d . . . . .
O103 O 0.2138(4) 0.49612(18) 0.2793(2) 0.0427(11) Uani 1 1 d . . . . .
O104 O 0.3648(4) 0.4481(2) 0.2983(2) 0.0479(11) Uani 1 1 d . . . . .
C1 C 0.3862(7) 0.7627(3) 0.0419(4) 0.0553(17) Uani 1 1 d . . . . .
C2 C 0.4085(10) 0.7955(4) 0.0843(5) 0.077(3) Uani 1 1 d . . . . .
H2A H 0.470965 0.787822 0.098606 0.115 Uiso 1 1 calc R U . . .
H2B H 0.359618 0.792257 0.109053 0.115 Uiso 1 1 calc R U . . .
H2C H 0.409215 0.827317 0.072434 0.115 Uiso 1 1 calc R U . . .
C3 C 0.4617(7) 0.7656(4) 0.0031(5) 0.072(3) Uani 1 1 d . . . . .
H3A H 0.458727 0.795956 -0.012569 0.107 Uiso 1 1 calc R U . . .
H3B H 0.450199 0.741576 -0.021339 0.107 Uiso 1 1 calc R U . . .
H3C H 0.524878 0.761238 0.018093 0.107 Uiso 1 1 calc R U . . .
C4 C 0.2896(7) 0.7725(5) 0.0191(5) 0.077(3) Uani 1 1 d . . . . .
H4A H 0.241215 0.772224 0.044268 0.116 Uiso 1 1 calc R U . . .
H4B H 0.274537 0.748745 -0.005223 0.116 Uiso 1 1 calc R U . . .
H4C H 0.290482 0.802771 0.003342 0.116 Uiso 1 1 calc R U . . .
C5 C 0.2786(7) 0.6144(3) 0.0622(4) 0.0620(19) Uani 1 1 d D U . . .
C6 C 0.3305(15) 0.6164(6) 0.0156(6) 0.080(4) Uani 0.625(13) 1 d D U P A 1
H6A H 0.312899 0.589724 -0.004476 0.119 Uiso 0.625(13) 1 calc R U P A 1
H6B H 0.399272 0.615922 0.022342 0.119 Uiso 0.625(13) 1 calc R U P A 1
H6C H 0.313580 0.644817 -0.001737 0.119 Uiso 0.625(13) 1 calc R U P A 1
C7 C 0.1828(10) 0.6392(6) 0.0531(7) 0.074(4) Uani 0.625(13) 1 d D U P A 1
H7A H 0.193429 0.672507 0.051649 0.111 Uiso 0.625(13) 1 calc R U P A 1
H7B H 0.139517 0.632083 0.079583 0.111 Uiso 0.625(13) 1 calc R U P A 1
H7C H 0.154639 0.628591 0.022198 0.111 Uiso 0.625(13) 1 calc R U P A 1
C8 C 0.2584(13) 0.5667(5) 0.0767(7) 0.079(4) Uani 0.625(13) 1 d D U P A 1
H8A H 0.318534 0.550308 0.082565 0.119 Uiso 0.625(13) 1 calc R U P A 1
H8B H 0.222151 0.551271 0.050644 0.119 Uiso 0.625(13) 1 calc R U P A 1
H8C H 0.221219 0.566785 0.106443 0.119 Uiso 0.625(13) 1 calc R U P A 1
C9 C 0.1907(7) 0.7218(4) 0.1625(4) 0.0582(18) Uani 1 1 d . . . . .
C10 C 0.0899(8) 0.7301(5) 0.1470(5) 0.083(3) Uani 1 1 d . . . . .
H10A H 0.087690 0.754791 0.122613 0.125 Uiso 1 1 calc R U . . .
H10B H 0.052818 0.739289 0.175188 0.125 Uiso 1 1 calc R U . . .
H10C H 0.063054 0.701868 0.132879 0.125 Uiso 1 1 calc R U . . .
C11 C 0.1965(10) 0.6787(4) 0.1933(5) 0.077(3) Uani 1 1 d . . . . .
H11A H 0.163124 0.653482 0.176572 0.115 Uiso 1 1 calc R U . . .
H11B H 0.166637 0.684521 0.224646 0.115 Uiso 1 1 calc R U . . .
H11C H 0.263391 0.670299 0.198721 0.115 Uiso 1 1 calc R U . . .
C12 C 0.2286(10) 0.7629(5) 0.1913(5) 0.087(3) Uani 1 1 d . . . . .
H12A H 0.291967 0.755673 0.204675 0.131 Uiso 1 1 calc R U . . .
H12B H 0.185387 0.769787 0.217923 0.131 Uiso 1 1 calc R U . . .
H12C H 0.232726 0.789780 0.169843 0.131 Uiso 1 1 calc R U . . .
C13 C 0.2680(18) 0.6371(9) 0.0147(7) 0.065(4) Uani 0.375(13) 1 d D U P A 2
H13A H 0.330424 0.647515 0.003861 0.098 Uiso 0.375(13) 1 calc R U P A 2
H13B H 0.225323 0.663641 0.017601 0.098 Uiso 0.375(13) 1 calc R U P A 2
H13C H 0.241049 0.615219 -0.008916 0.098 Uiso 0.375(13) 1 calc R U P A 2
C14 C 0.1871(14) 0.6008(9) 0.0826(10) 0.071(4) Uani 0.375(13) 1 d D U P A 2
H14A H 0.144751 0.627659 0.083561 0.107 Uiso 0.375(13) 1 calc R U P A 2
H14B H 0.197468 0.589006 0.115636 0.107 Uiso 0.375(13) 1 calc R U P A 2
H14C H 0.157923 0.576778 0.062268 0.107 Uiso 0.375(13) 1 calc R U P A 2
C15 C 0.3375(18) 0.5708(7) 0.0550(9) 0.067(4) Uani 0.375(13) 1 d D U P A 2
H15A H 0.322732 0.548461 0.080499 0.100 Uiso 0.375(13) 1 calc R U P A 2
H15B H 0.405375 0.578471 0.056725 0.100 Uiso 0.375(13) 1 calc R U P A 2
H15C H 0.321997 0.557403 0.023104 0.100 Uiso 0.375(13) 1 calc R U P A 2
C16 C 0.7362(16) 0.4965(6) 0.3137(10) 0.062(3) Uani 0.295(13) 1 d D U P B 2
C17 C 0.6345(17) 0.4809(13) 0.3223(13) 0.066(4) Uani 0.295(13) 1 d D U P B 2
H17A H 0.594130 0.489586 0.294330 0.098 Uiso 0.295(13) 1 calc R U P B 2
H17B H 0.610700 0.495685 0.351665 0.098 Uiso 0.295(13) 1 calc R U P B 2
H17C H 0.633264 0.447355 0.326329 0.098 Uiso 0.295(13) 1 calc R U P B 2
C18 C 0.765(2) 0.4827(14) 0.2623(11) 0.067(4) Uani 0.295(13) 1 d D U P B 2
H18A H 0.810590 0.457021 0.264275 0.100 Uiso 0.295(13) 1 calc R U P B 2
H18B H 0.795092 0.508986 0.246315 0.100 Uiso 0.295(13) 1 calc R U P B 2
H18C H 0.708661 0.473082 0.243572 0.100 Uiso 0.295(13) 1 calc R U P B 2
C19 C 0.804(2) 0.4735(10) 0.3500(11) 0.065(4) Uani 0.295(13) 1 d D U P B 2
H19A H 0.772959 0.470126 0.381348 0.098 Uiso 0.295(13) 1 calc R U P B 2
H19B H 0.861553 0.492490 0.354206 0.098 Uiso 0.295(13) 1 calc R U P B 2
H19C H 0.822196 0.443001 0.337843 0.098 Uiso 0.295(13) 1 calc R U P B 2
C21 C 0.8540(7) 0.6038(4) 0.1435(4) 0.0600(19) Uani 1 1 d . . . . .
C22 C 0.8375(10) 0.5695(5) 0.1844(5) 0.080(3) Uani 1 1 d . . . . .
H22A H 0.890904 0.570782 0.207782 0.119 Uiso 1 1 calc R U . . .
H22B H 0.832511 0.538298 0.170887 0.119 Uiso 1 1 calc R U . . .
H22C H 0.778299 0.577241 0.200891 0.119 Uiso 1 1 calc R U . . .
C23 C 0.8555(10) 0.6512(4) 0.1621(5) 0.083(3) Uani 1 1 d . . . . .
H23A H 0.798923 0.656517 0.181647 0.124 Uiso 1 1 calc R U . . .
H23B H 0.855492 0.672807 0.134699 0.124 Uiso 1 1 calc R U . . .
H23C H 0.912881 0.655898 0.182213 0.124 Uiso 1 1 calc R U . . .
C24 C 0.9440(8) 0.5916(6) 0.1168(6) 0.098(4) Uani 1 1 d . . . . .
H24A H 0.999130 0.594693 0.138892 0.148 Uiso 1 1 calc R U . . .
H24B H 0.951332 0.612562 0.089126 0.148 Uiso 1 1 calc R U . . .
H24C H 0.939739 0.559825 0.104990 0.148 Uiso 1 1 calc R U . . .
C25 C 0.6543(6) 0.6350(3) 0.0175(3) 0.0475(15) Uani 1 1 d . . . . .
C26 C 0.6727(8) 0.6825(3) 0.0394(4) 0.058(2) Uani 1 1 d . . . . .
H26A H 0.737026 0.683470 0.053717 0.086 Uiso 1 1 calc R U . . .
H26B H 0.625993 0.688644 0.064607 0.086 Uiso 1 1 calc R U . . .
H26C H 0.666828 0.705942 0.013848 0.086 Uiso 1 1 calc R U . . .
C27 C 0.7399(8) 0.6168(4) -0.0085(4) 0.059(2) Uani 1 1 d . . . . .
H27A H 0.754959 0.637389 -0.035526 0.088 Uiso 1 1 calc R U . . .
H27B H 0.726124 0.585897 -0.021035 0.088 Uiso 1 1 calc R U . . .
H27C H 0.794384 0.615416 0.014246 0.088 Uiso 1 1 calc R U . . .
C28 C 0.5704(8) 0.6379(4) -0.0180(4) 0.071(3) Uani 1 1 d . . . . .
H28A H 0.514353 0.649280 -0.000973 0.107 Uiso 1 1 calc R U . . .
H28B H 0.556946 0.607290 -0.031390 0.107 Uiso 1 1 calc R U . . .
H28C H 0.585842 0.659137 -0.044390 0.107 Uiso 1 1 calc R U . . .
C29 C 0.6441(8) 0.5000(3) 0.0951(4) 0.0584(18) Uani 1 1 d . . . . .
C30 C 0.7361(8) 0.4991(4) 0.0682(4) 0.068(2) Uani 1 1 d . . . . .
H30A H 0.741279 0.469993 0.050424 0.102 Uiso 1 1 calc R U . . .
H30B H 0.789516 0.501924 0.091407 0.102 Uiso 1 1 calc R U . . .
H30C H 0.737438 0.524898 0.045212 0.102 Uiso 1 1 calc R U . . .
C31 C 0.5607(9) 0.4968(5) 0.0578(5) 0.079(3) Uani 1 1 d . . . . .
H31A H 0.562025 0.523605 0.036146 0.118 Uiso 1 1 calc R U . . .
H31B H 0.500201 0.496178 0.074947 0.118 Uiso 1 1 calc R U . . .
H31C H 0.567035 0.468549 0.038551 0.118 Uiso 1 1 calc R U . . .
C32 C 0.6396(12) 0.4618(4) 0.1314(5) 0.090(3) Uani 1 1 d . . . . .
H32A H 0.642964 0.432128 0.114543 0.135 Uiso 1 1 calc R U . . .
H32B H 0.579601 0.463805 0.148897 0.135 Uiso 1 1 calc R U . . .
H32C H 0.693216 0.464530 0.154477 0.135 Uiso 1 1 calc R U . . .
C41 C 0.8201(7) 0.8116(3) 0.3136(4) 0.0583(18) Uani 1 1 d . . . . .
C42 C 0.8145(10) 0.8140(4) 0.3682(5) 0.078(3) Uani 1 1 d . . . . .
H42A H 0.822828 0.783035 0.381933 0.117 Uiso 1 1 calc R U . . .
H42B H 0.752210 0.826161 0.377293 0.117 Uiso 1 1 calc R U . . .
H42C H 0.864816 0.834294 0.380964 0.117 Uiso 1 1 calc R U . . .
C43 C 0.9126(7) 0.7901(4) 0.2974(5) 0.072(2) Uani 1 1 d . . . . .
H43A H 0.966342 0.808674 0.309521 0.109 Uiso 1 1 calc R U . . .
H43B H 0.913504 0.789049 0.261835 0.109 Uiso 1 1 calc R U . . .
H43C H 0.917864 0.758775 0.310439 0.109 Uiso 1 1 calc R U . . .
C44 C 0.8091(8) 0.8603(3) 0.2914(5) 0.070(3) Uani 1 1 d . . . . .
H44A H 0.745547 0.872263 0.298307 0.105 Uiso 1 1 calc R U . . .
H44B H 0.817452 0.858637 0.256206 0.105 Uiso 1 1 calc R U . . .
H44C H 0.857439 0.880794 0.305774 0.105 Uiso 1 1 calc R U . . .
C45 C 0.7653(6) 0.7990(3) 0.1535(4) 0.0496(15) Uani 1 1 d . . . . .
C46 C 0.7577(9) 0.8518(3) 0.1507(4) 0.067(3) Uani 1 1 d . . . . .
H46A H 0.807262 0.865722 0.171472 0.101 Uiso 1 1 calc R U . . .
H46B H 0.694894 0.861542 0.161763 0.101 Uiso 1 1 calc R U . . .
H46C H 0.766087 0.861822 0.117014 0.101 Uiso 1 1 calc R U . . .
C47 C 0.8561(9) 0.7832(4) 0.1305(5) 0.080(3) Uani 1 1 d . . . . .
H47A H 0.864646 0.799640 0.099789 0.119 Uiso 1 1 calc R U . . .
H47B H 0.852638 0.750022 0.124324 0.119 Uiso 1 1 calc R U . . .
H47C H 0.910011 0.789794 0.152545 0.119 Uiso 1 1 calc R U . . .
C48 C 0.6809(9) 0.7766(4) 0.1282(4) 0.073(3) Uani 1 1 d . . . . .
H48A H 0.621907 0.788068 0.142352 0.110 Uiso 1 1 calc R U . . .
H48B H 0.684631 0.743113 0.132413 0.110 Uiso 1 1 calc R U . . .
H48C H 0.681459 0.784098 0.093499 0.110 Uiso 1 1 calc R U . . .
C49 C 0.5300(6) 0.8408(3) 0.2541(4) 0.0464(16) Uani 1 1 d . . . . .
C50 C 0.5262(9) 0.8925(3) 0.2496(7) 0.091(4) Uani 1 1 d . . . . .
H50A H 0.541030 0.901548 0.216309 0.137 Uiso 1 1 calc R U . . .
H50B H 0.572795 0.906354 0.272229 0.137 Uiso 1 1 calc R U . . .
H50C H 0.462189 0.903380 0.257525 0.137 Uiso 1 1 calc R U . . .
C51 C 0.4541(8) 0.8189(5) 0.2260(6) 0.084(3) Uani 1 1 d . . . . .
H51A H 0.393486 0.834144 0.232772 0.126 Uiso 1 1 calc R U . . .
H51B H 0.449972 0.786271 0.235098 0.126 Uiso 1 1 calc R U . . .
H51C H 0.467451 0.821388 0.191311 0.126 Uiso 1 1 calc R U . . .
C52 C 0.5221(9) 0.8262(5) 0.3077(5) 0.079(3) Uani 1 1 d . . . . .
H52A H 0.532814 0.792962 0.310548 0.118 Uiso 1 1 calc R U . . .
H52B H 0.458409 0.833771 0.319290 0.118 Uiso 1 1 calc R U . . .
H52C H 0.570035 0.842712 0.327319 0.118 Uiso 1 1 calc R U . . .
C61 C 0.6725(8) 0.5658(5) 0.4569(4) 0.074(2) Uani 1 1 d . . . . .
C62 C 0.5861(8) 0.5349(5) 0.4623(5) 0.082(3) Uani 1 1 d . . . . .
H62A H 0.605052 0.502646 0.457791 0.122 Uiso 1 1 calc R U . . .
H62B H 0.537642 0.543135 0.437762 0.122 Uiso 1 1 calc R U . . .
H62C H 0.560034 0.538793 0.494812 0.122 Uiso 1 1 calc R U . . .
C63 C 0.7486(11) 0.5529(7) 0.4944(5) 0.107(4) Uani 1 1 d . U . . .
H63A H 0.722215 0.555045 0.527025 0.161 Uiso 1 1 calc R U . . .
H63B H 0.802695 0.574102 0.491833 0.161 Uiso 1 1 calc R U . . .
H63C H 0.770150 0.521323 0.488490 0.161 Uiso 1 1 calc R U . . .
C64 C 0.6435(10) 0.6159(5) 0.4614(5) 0.083(3) Uani 1 1 d . . . . .
H64A H 0.594491 0.623076 0.436731 0.125 Uiso 1 1 calc R U . . .
H64B H 0.699134 0.635643 0.456558 0.125 Uiso 1 1 calc R U . . .
H64C H 0.618085 0.621377 0.493821 0.125 Uiso 1 1 calc R U . . .
C65 C 0.8600(6) 0.6365(3) 0.3546(3) 0.0474(15) Uani 1 1 d . . . . .
C66 C 0.9154(7) 0.5974(4) 0.3799(5) 0.073(3) Uani 1 1 d . . . . .
H66A H 0.982262 0.606381 0.384136 0.109 Uiso 1 1 calc R U . . .
H66B H 0.911207 0.569445 0.360005 0.109 Uiso 1 1 calc R U . . .
H66C H 0.887933 0.591385 0.411808 0.109 Uiso 1 1 calc R U . . .
C67 C 0.8744(8) 0.6804(4) 0.3830(5) 0.072(3) Uani 1 1 d . . . . .
H67A H 0.831506 0.704273 0.370075 0.108 Uiso 1 1 calc R U . . .
H67B H 0.940527 0.690692 0.380161 0.108 Uiso 1 1 calc R U . . .
H67C H 0.860459 0.674911 0.417308 0.108 Uiso 1 1 calc R U . . .
C68 C 0.8903(8) 0.6416(5) 0.3033(4) 0.071(3) Uani 1 1 d . . . . .
H68A H 0.959935 0.643597 0.302392 0.106 Uiso 1 1 calc R U . . .
H68B H 0.862399 0.669752 0.289462 0.106 Uiso 1 1 calc R U . . .
H68C H 0.868604 0.614895 0.284387 0.106 Uiso 1 1 calc R U . . .
C69 C 0.7081(8) 0.5007(4) 0.3032(5) 0.062(2) Uani 0.705(13) 1 d D U P B 1
C70 C 0.7952(10) 0.4750(5) 0.2843(6) 0.063(3) Uani 0.705(13) 1 d D U P B 1
H70A H 0.775886 0.444404 0.272742 0.095 Uiso 0.705(13) 1 calc R U P B 1
H70B H 0.842678 0.471697 0.310681 0.095 Uiso 0.705(13) 1 calc R U P B 1
H70C H 0.822884 0.492415 0.257552 0.095 Uiso 0.705(13) 1 calc R U P B 1
C71 C 0.6338(9) 0.5057(5) 0.2624(6) 0.074(3) Uani 0.705(13) 1 d D U P B 1
H71A H 0.659984 0.524326 0.236127 0.111 Uiso 0.705(13) 1 calc R U P B 1
H71B H 0.576873 0.520764 0.274968 0.111 Uiso 0.705(13) 1 calc R U P B 1
H71C H 0.616718 0.475091 0.249854 0.111 Uiso 0.705(13) 1 calc R U P B 1
C72 C 0.6660(12) 0.4737(5) 0.3451(6) 0.077(3) Uani 0.705(13) 1 d D U P B 1
H72A H 0.637402 0.445101 0.332638 0.115 Uiso 0.705(13) 1 calc R U P B 1
H72B H 0.616994 0.492279 0.360717 0.115 Uiso 0.705(13) 1 calc R U P B 1
H72C H 0.716407 0.466201 0.368901 0.115 Uiso 0.705(13) 1 calc R U P B 1
C81 C 0.2245(6) 0.7371(3) 0.3639(3) 0.0454(15) Uani 1 1 d . . . . .
C82 C 0.2919(8) 0.7635(4) 0.3316(5) 0.073(3) Uani 1 1 d . . . . .
H82A H 0.331650 0.741713 0.313845 0.109 Uiso 1 1 calc R U . . .
H82B H 0.332598 0.783585 0.351705 0.109 Uiso 1 1 calc R U . . .
H82C H 0.254965 0.782270 0.308424 0.109 Uiso 1 1 calc R U . . .
C83 C 0.1711(7) 0.7003(4) 0.3347(4) 0.061(2) Uani 1 1 d . . . . .
H83A H 0.132633 0.715113 0.309005 0.092 Uiso 1 1 calc R U . . .
H83B H 0.129325 0.683017 0.356241 0.092 Uiso 1 1 calc R U . . .
H83C H 0.216855 0.679244 0.320025 0.092 Uiso 1 1 calc R U . . .
C84 C 0.1560(8) 0.7701(4) 0.3871(4) 0.069(2) Uani 1 1 d . . . . .
H84A H 0.191573 0.792263 0.407250 0.103 Uiso 1 1 calc R U . . .
H84B H 0.111739 0.752910 0.407390 0.103 Uiso 1 1 calc R U . . .
H84C H 0.120094 0.786663 0.361670 0.103 Uiso 1 1 calc R U . . .
C85 C 0.2983(8) 0.6287(4) 0.4749(4) 0.065(2) Uani 1 1 d . . . . .
C86 C 0.2560(12) 0.5976(5) 0.4357(5) 0.097(4) Uani 1 1 d . . . . .
H86A H 0.204853 0.579002 0.449465 0.145 Uiso 1 1 calc R U . . .
H86B H 0.305643 0.577235 0.423322 0.145 Uiso 1 1 calc R U . . .
H86C H 0.230165 0.616513 0.409068 0.145 Uiso 1 1 calc R U . . .
C87 C 0.2215(9) 0.6595(5) 0.4962(5) 0.077(3) Uani 1 1 d . . . . .
H87A H 0.195762 0.679950 0.470856 0.115 Uiso 1 1 calc R U . . .
H87B H 0.249346 0.678115 0.522649 0.115 Uiso 1 1 calc R U . . .
H87C H 0.170211 0.640370 0.508965 0.115 Uiso 1 1 calc R U . . .
C88 C 0.3470(11) 0.6022(5) 0.5156(5) 0.090(3) Uani 1 1 d . . . . .
H88A H 0.301846 0.580285 0.529582 0.135 Uiso 1 1 calc R U . . .
H88B H 0.368997 0.623693 0.540846 0.135 Uiso 1 1 calc R U . . .
H88C H 0.401553 0.585299 0.502844 0.135 Uiso 1 1 calc R U . . .
C89 C 0.4895(8) 0.7532(4) 0.4552(4) 0.067(2) Uani 1 1 d . . . . .
C90 C 0.5714(10) 0.7828(5) 0.4390(5) 0.092(3) Uani 1 1 d . . . . .
H90A H 0.620141 0.763191 0.424468 0.138 Uiso 1 1 calc R U . . .
H90B H 0.598906 0.799143 0.467023 0.138 Uiso 1 1 calc R U . . .
H90C H 0.548315 0.805160 0.414824 0.138 Uiso 1 1 calc R U . . .
C91 C 0.4031(11) 0.7811(6) 0.4706(6) 0.112(4) Uani 1 1 d . U . . .
H91A H 0.420764 0.800767 0.498291 0.168 Uiso 1 1 calc R U . . .
H91B H 0.351968 0.760136 0.479920 0.168 Uiso 1 1 calc R U . . .
H91C H 0.381147 0.800441 0.443391 0.168 Uiso 1 1 calc R U . . .
C92 C 0.5276(10) 0.7253(6) 0.4994(5) 0.091(3) Uani 1 1 d . . . . .
H92A H 0.586291 0.709335 0.490563 0.137 Uiso 1 1 calc R U . . .
H92B H 0.479721 0.702608 0.508923 0.137 Uiso 1 1 calc R U . . .
H92C H 0.540836 0.746244 0.526603 0.137 Uiso 1 1 calc R U . . .
C101 C 0.3211(7) 0.4356(3) 0.1851(4) 0.0517(17) Uani 1 1 d . . . . .
C102 C 0.3113(9) 0.4475(4) 0.1326(4) 0.076(3) Uani 1 1 d . . . . .
H10D H 0.255552 0.467301 0.127529 0.115 Uiso 1 1 calc R U . . .
H10E H 0.303385 0.419148 0.113538 0.115 Uiso 1 1 calc R U . . .
H10F H 0.368588 0.463739 0.122174 0.115 Uiso 1 1 calc R U . . .
C103 C 0.4017(8) 0.4022(3) 0.1938(5) 0.071(2) Uani 1 1 d . . . . .
H10G H 0.460083 0.414471 0.179759 0.107 Uiso 1 1 calc R U . . .
H10H H 0.385992 0.372566 0.178468 0.107 Uiso 1 1 calc R U . . .
H10I H 0.411469 0.397668 0.228833 0.107 Uiso 1 1 calc R U . . .
C104 C 0.2278(7) 0.4151(4) 0.2039(4) 0.062(2) Uani 1 1 d . . . . .
H10J H 0.236877 0.405671 0.237883 0.094 Uiso 1 1 calc R U . . .
H10K H 0.209755 0.388316 0.184189 0.094 Uiso 1 1 calc R U . . .
H10L H 0.177322 0.438409 0.201731 0.094 Uiso 1 1 calc R U . . .
C105 C 0.1459(6) 0.5327(3) 0.2724(4) 0.0566(18) Uani 1 1 d D U . . .
C106 C 0.1576(8) 0.5539(4) 0.2225(5) 0.089(3) Uani 1 1 d D U . . .
H10M H 0.222268 0.566205 0.219796 0.134 Uiso 1 1 calc R U . . .
H10N H 0.111405 0.578976 0.218055 0.134 Uiso 1 1 calc R U . . .
H10O H 0.146589 0.530375 0.197559 0.134 Uiso 1 1 calc R U . . .
C107 C 0.1595(8) 0.5683(4) 0.3122(5) 0.095(4) Uani 1 1 d D U . . .
H10P H 0.158277 0.553006 0.343998 0.142 Uiso 1 1 calc R U . . .
H10Q H 0.108180 0.591076 0.310103 0.142 Uiso 1 1 calc R U . . .
H10R H 0.221000 0.583713 0.308397 0.142 Uiso 1 1 calc R U . . .
C108 C 0.0487(6) 0.5107(4) 0.2764(5) 0.071(3) Uani 1 1 d D U . . .
H10S H 0.039732 0.488102 0.250289 0.107 Uiso 1 1 calc R U . . .
H10T H -0.000531 0.534573 0.273557 0.107 Uiso 1 1 calc R U . . .
H10U H 0.043921 0.495316 0.307947 0.107 Uiso 1 1 calc R U . . .
C109 C 0.3514(9) 0.4347(4) 0.3474(4) 0.068(2) Uani 1 1 d . . . . .
C110 C 0.3666(13) 0.4759(5) 0.3800(5) 0.103(4) Uani 1 1 d . U . . .
H11D H 0.420759 0.493885 0.368533 0.154 Uiso 1 1 calc R U . . .
H11E H 0.379715 0.465408 0.413338 0.154 Uiso 1 1 calc R U . . .
H11F H 0.309232 0.495112 0.379397 0.154 Uiso 1 1 calc R U . . .
C111 C 0.4262(10) 0.3984(5) 0.3582(6) 0.099(4) Uani 1 1 d . . . . .
H11G H 0.420958 0.373651 0.334104 0.148 Uiso 1 1 calc R U . . .
H11H H 0.416523 0.385712 0.390768 0.148 Uiso 1 1 calc R U . . .
H11I H 0.489650 0.412368 0.356812 0.148 Uiso 1 1 calc R U . . .
C112 C 0.2561(9) 0.4126(4) 0.3532(5) 0.077(3) Uani 1 1 d . . . . .
H11J H 0.206069 0.434228 0.342952 0.116 Uiso 1 1 calc R U . . .
H11K H 0.247561 0.404261 0.387334 0.116 Uiso 1 1 calc R U . . .
H11L H 0.252303 0.384782 0.333022 0.116 Uiso 1 1 calc R U . . .
C20 C 0.9761(17) 0.4287(7) 0.4150(10) 0.175(9) Uani 1 1 d D . . . .
H20A H 0.960684 0.408365 0.442170 0.262 Uiso 1 1 calc R U . . .
H20B H 1.022580 0.413603 0.394228 0.262 Uiso 1 1 calc R U . . .
H20C H 0.918063 0.435440 0.396009 0.262 Uiso 1 1 calc R U . . .
C33 C 1.0180(19) 0.4735(8) 0.4347(9) 0.178(10) Uani 1 1 d D . . . .
H33A H 1.088315 0.472805 0.433196 0.214 Uiso 1 1 calc R U . . .
H33B H 0.994233 0.499998 0.415353 0.214 Uiso 1 1 calc R U . . .
C34 C 0.9868(16) 0.4775(8) 0.4865(9) 0.174(10) Uani 1 1 d D . . . .
H34A H 1.014666 0.451377 0.505047 0.208 Uiso 1 1 calc R U . . .
H34B H 0.916751 0.473964 0.486968 0.208 Uiso 1 1 calc R U . . .
C121 C -0.0112(11) 0.4800(6) 0.0120(6) 0.104(4) Uani 1 1 d D . . . .
H12D H -0.010285 0.454733 -0.012128 0.125 Uiso 1 1 calc R U . . .
H12E H -0.077818 0.483012 0.022789 0.125 Uiso 1 1 calc R U . . .
C122 C 0.0475(13) 0.4647(6) 0.0552(7) 0.118(5) Uani 1 1 d D . . . .
H12F H 0.113565 0.459184 0.044628 0.142 Uiso 1 1 calc R U . . .
H12G H 0.049483 0.489973 0.079343 0.142 Uiso 1 1 calc R U . . .
C123 C 0.0122(16) 0.4222(7) 0.0794(9) 0.154(8) Uani 1 1 d D . . . .
H12H H 0.010760 0.396751 0.055953 0.231 Uiso 1 1 calc R U . . .
H12I H -0.052116 0.427635 0.091315 0.231 Uiso 1 1 calc R U . . .
H12J H 0.054805 0.414290 0.106715 0.231 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 Rb1 3.7867(8) . ?
U1 Rb2 4.1800(8) . ?
U1 O1 2.135(5) . ?
U1 O2 2.188(5) . ?
U1 O21 2.240(5) . ?
U1 O41 2.281(5) . ?
U2 Rb1 3.9825(8) . ?
U2 Rb2 3.8352(8) . ?
U2 O1 2.100(5) . ?
U2 O61 2.205(5) . ?
U2 O81 2.234(5) . ?
U2 O101 2.260(5) . ?
Rb1 Si2 3.681(2) . ?
Rb1 Si6 3.711(2) . ?
Rb1 O1 3.007(6) . ?
Rb1 O4 3.376(6) . ?
Rb1 O21 3.129(6) . ?
Rb1 O24 3.007(6) . ?
Rb1 O101 3.047(6) . ?
Rb1 O102 3.023(5) . ?
Rb2 Si3 3.679(2) . ?
Rb2 Si4 3.718(2) . ?
Rb2 Si5 3.872(2) . ?
Rb2 O41 2.899(6) . ?
Rb2 O42 3.144(6) . ?
Rb2 O61 3.146(6) . ?
Rb2 O63 2.931(5) . ?
Rb2 O81 3.354(6) . ?
Rb2 O84 3.003(6) . ?
Si1 O2 1.591(6) . ?
Si1 O3 1.630(6) . ?
Si1 O4 1.649(7) . ?
Si1 O5 1.626(7) . ?
Si2 O21 1.581(6) . ?
Si2 O22 1.605(6) . ?
Si2 O23 1.645(6) . ?
Si2 O24 1.638(6) . ?
Si3 O41 1.598(5) . ?
Si3 O42 1.639(6) . ?
Si3 O43 1.629(6) . ?
Si3 O44 1.630(5) . ?
Si4 O61 1.592(6) . ?
Si4 O62 1.624(6) . ?
Si4 O63 1.642(6) . ?
Si4 O64 1.619(6) . ?
Si5 O81 1.588(6) . ?
Si5 O82 1.629(6) . ?
Si5 O83 1.613(7) . ?
Si5 O84 1.655(6) . ?
Si6 O101 1.596(5) . ?
Si6 O102 1.627(6) . ?
Si6 O103 1.629(5) . ?
Si6 O104 1.630(6) . ?
O3 C1 1.444(11) . ?
O4 C5 1.441(11) . ?
O5 C9 1.420(12) . ?
O22 C21 1.455(11) . ?
O23 C25 1.422(10) . ?
O24 C29 1.438(11) . ?
O42 C41 1.475(10) . ?
O43 C45 1.433(11) . ?
O44 C49 1.443(9) . ?
O62 C61 1.443(13) . ?
O63 C65 1.432(10) . ?
O64 C16 1.419(18) . ?
O64 C69 1.434(12) . ?
O82 C81 1.431(10) . ?
O83 C85 1.441(13) . ?
O84 C89 1.434(11) . ?
O102 C101 1.449(9) . ?
O103 C105 1.437(10) . ?
O104 C109 1.423(12) . ?
C1 C2 1.533(16) . ?
C1 C3 1.522(15) . ?
C1 C4 1.511(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.487(14) . ?
C5 C7 1.541(14) . ?
C5 C8 1.470(13) . ?
C5 C13 1.467(16) . ?
C5 C14 1.466(16) . ?
C5 C15 1.528(16) . ?
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 1.490(15) . ?
C9 C11 1.511(15) . ?
C9 C12 1.525(16) . ?
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 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.520(16) . ?
C16 C18 1.532(16) . ?
C16 C19 1.526(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.524(16) . ?
C21 C23 1.467(16) . ?
C21 C24 1.516(16) . ?
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 1.525(13) . ?
C25 C27 1.505(13) . ?
C25 C28 1.518(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.501(15) . ?
C29 C31 1.546(16) . ?
C29 C32 1.492(16) . ?
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 1.508(17) . ?
C41 C43 1.515(16) . ?
C41 C44 1.545(14) . ?
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 1.537(12) . ?
C45 C47 1.504(13) . ?
C45 C48 1.510(15) . ?
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 1.508(12) . ?
C49 C51 1.452(15) . ?
C49 C52 1.540(15) . ?
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 1.519(17) . ?
C61 C63 1.520(18) . ?
C61 C64 1.514(19) . ?
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 1.534(14) . ?
C65 C67 1.507(13) . ?
C65 C68 1.490(14) . ?
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 1.532(13) . ?
C69 C71 1.527(14) . ?
C69 C72 1.523(13) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C81 C82 1.518(14) . ?
C81 C83 1.525(12) . ?
C81 C84 1.508(13) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.517(19) . ?
C85 C87 1.528(14) . ?
C85 C88 1.513(17) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.509(18) . ?
C89 C91 1.525(17) . ?
C89 C92 1.547(18) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C101 C102 1.488(15) . ?
C101 C103 1.507(15) . ?
C101 C104 1.538(12) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 C106 1.516(12) . ?
C105 C107 1.515(11) . ?
C105 C108 1.512(10) . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C109 C110 1.507(18) . ?
C109 C111 1.514(18) . ?
C109 C112 1.494(16) . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C112 H11L 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C33 1.520(18) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.503(18) . ?
C34 C34 1.54(5) 3_766 ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C121 C121 1.37(3) 3_565 ?
C121 H12D 0.9900 . ?
C121 H12E 0.9900 . ?
C121 C122 1.502(16) . ?
C122 H12F 0.9900 . ?
C122 H12G 0.9900 . ?
C122 C123 1.489(16) . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C123 H12J 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
Rb1 U1 Rb2 111.764(18) . . ?
O1 U1 Rb1 52.44(15) . . ?
O1 U1 Rb2 62.07(15) . . ?
O1 U1 O2 99.4(2) . . ?
O1 U1 O21 97.5(2) . . ?
O1 U1 O41 103.2(2) . . ?
O2 U1 Rb1 79.54(17) . . ?
O2 U1 Rb2 130.85(17) . . ?
O2 U1 O21 102.4(2) . . ?
O2 U1 O41 121.1(2) . . ?
O21 U1 Rb1 55.67(15) . . ?
O21 U1 Rb2 123.88(15) . . ?
O21 U1 O41 127.0(2) . . ?
O41 U1 Rb1 152.55(14) . . ?
O41 U1 Rb2 41.54(14) . . ?
Rb2 U2 Rb1 115.144(17) . . ?
O1 U2 Rb1 47.83(15) . . ?
O1 U2 Rb2 70.23(16) . . ?
O1 U2 O61 99.9(2) . . ?
O1 U2 O81 103.2(2) . . ?
O1 U2 O101 96.8(2) . . ?
O61 U2 Rb1 112.92(15) . . ?
O61 U2 Rb2 55.11(15) . . ?
O61 U2 O81 96.1(2) . . ?
O61 U2 O101 118.1(2) . . ?
O81 U2 Rb1 140.63(15) . . ?
O81 U2 Rb2 60.45(15) . . ?
O81 U2 O101 136.6(2) . . ?
O101 U2 Rb1 49.53(15) . . ?
O101 U2 Rb2 162.11(14) . . ?
U1 Rb1 U2 65.343(13) . . ?
Si2 Rb1 U1 61.28(3) . . ?
Si2 Rb1 U2 112.79(4) . . ?
Si2 Rb1 Si6 149.95(6) . . ?
Si6 Rb1 U1 124.17(4) . . ?
Si6 Rb1 U2 59.28(3) . . ?
O1 Rb1 U1 34.25(10) . . ?
O1 Rb1 U2 31.17(10) . . ?
O1 Rb1 Si2 89.09(10) . . ?
O1 Rb1 Si6 90.01(10) . . ?
O1 Rb1 O4 91.67(15) . . ?
O1 Rb1 O21 64.81(14) . . ?
O1 Rb1 O24 107.37(15) . . ?
O1 Rb1 O101 65.21(13) . . ?
O1 Rb1 O102 115.43(14) . . ?
O4 Rb1 U1 71.11(11) . . ?
O4 Rb1 U2 112.44(11) . . ?
O4 Rb1 Si2 85.66(12) . . ?
O4 Rb1 Si6 124.38(12) . . ?
O21 Rb1 U1 36.25(10) . . ?
O21 Rb1 U2 91.85(10) . . ?
O21 Rb1 Si2 25.22(10) . . ?
O21 Rb1 Si6 146.42(11) . . ?
O21 Rb1 O4 80.41(15) . . ?
O24 Rb1 U1 85.40(11) . . ?
O24 Rb1 U2 121.19(12) . . ?
O24 Rb1 Si2 25.94(11) . . ?
O24 Rb1 Si6 129.02(12) . . ?
O24 Rb1 O4 103.13(17) . . ?
O24 Rb1 O21 49.39(15) . . ?
O24 Rb1 O101 131.80(17) . . ?
O24 Rb1 O102 115.55(15) . . ?
O101 Rb1 U1 99.46(9) . . ?
O101 Rb1 U2 34.35(9) . . ?
O101 Rb1 Si2 139.26(11) . . ?
O101 Rb1 Si6 24.93(10) . . ?
O101 Rb1 O4 123.96(16) . . ?
O101 Rb1 O21 124.22(14) . . ?
O102 Rb1 U1 149.60(11) . . ?
O102 Rb1 U2 84.54(11) . . ?
O102 Rb1 Si2 141.46(11) . . ?
O102 Rb1 Si6 25.43(11) . . ?
O102 Rb1 O4 120.53(16) . . ?
O102 Rb1 O21 158.52(16) . . ?
O102 Rb1 O101 50.25(14) . . ?
U2 Rb2 U1 62.983(12) . . ?
U2 Rb2 Si5 58.32(3) . . ?
Si3 Rb2 U1 56.10(3) . . ?
Si3 Rb2 U2 118.59(4) . . ?
Si3 Rb2 Si4 126.43(5) . . ?
Si3 Rb2 Si5 129.79(5) . . ?
Si4 Rb2 U1 91.77(4) . . ?
Si4 Rb2 U2 59.47(3) . . ?
Si4 Rb2 Si5 96.38(5) . . ?
Si5 Rb2 U1 103.81(4) . . ?
O41 Rb2 U1 31.46(10) . . ?
O41 Rb2 U2 94.09(10) . . ?
O41 Rb2 Si3 24.65(10) . . ?
O41 Rb2 Si4 113.35(11) . . ?
O41 Rb2 Si5 120.94(11) . . ?
O41 Rb2 O42 50.34(14) . . ?
O41 Rb2 O61 111.81(14) . . ?
O41 Rb2 O63 107.80(16) . . ?
O41 Rb2 O81 107.02(14) . . ?
O41 Rb2 O84 127.24(16) . . ?
O42 Rb2 U1 81.25(11) . . ?
O42 Rb2 U2 144.23(11) . . ?
O42 Rb2 Si3 26.34(11) . . ?
O42 Rb2 Si4 125.37(12) . . ?
O42 Rb2 Si5 138.02(12) . . ?
O42 Rb2 O61 145.07(15) . . ?
O42 Rb2 O81 145.86(15) . . ?
O61 Rb2 U1 82.57(10) . . ?
O61 Rb2 U2 35.09(10) . . ?
O61 Rb2 Si3 133.46(11) . . ?
O61 Rb2 Si4 25.09(10) . . ?
O61 Rb2 Si5 76.07(11) . . ?
O61 Rb2 O81 60.93(14) . . ?
O63 Rb2 U1 98.29(12) . . ?
O63 Rb2 U2 83.74(11) . . ?
O63 Rb2 Si3 110.81(12) . . ?
O63 Rb2 Si4 25.22(11) . . ?
O63 Rb2 Si5 117.87(12) . . ?
O63 Rb2 O42 102.10(16) . . ?
O63 Rb2 O61 50.24(15) . . ?
O63 Rb2 O81 110.05(15) . . ?
O63 Rb2 O84 123.77(17) . . ?
O81 Rb2 U1 83.02(10) . . ?
O81 Rb2 U2 35.40(9) . . ?
O81 Rb2 Si3 124.99(11) . . ?
O81 Rb2 Si4 85.12(10) . . ?
O81 Rb2 Si5 24.04(9) . . ?
O84 Rb2 U1 121.73(11) . . ?
O84 Rb2 U2 82.00(11) . . ?
O84 Rb2 Si3 123.75(12) . . ?
O84 Rb2 Si4 109.38(12) . . ?
O84 Rb2 Si5 23.83(11) . . ?
O84 Rb2 O42 120.27(16) . . ?
O84 Rb2 O61 94.55(16) . . ?
O84 Rb2 O81 47.77(14) . . ?
O2 Si1 O3 113.7(3) . . ?
O2 Si1 O4 106.4(3) . . ?
O2 Si1 O5 113.5(4) . . ?
O3 Si1 O4 105.5(4) . . ?
O5 Si1 O3 106.4(3) . . ?
O5 Si1 O4 111.1(4) . . ?
O21 Si2 Rb1 57.5(2) . . ?
O21 Si2 O22 114.2(3) . . ?
O21 Si2 O23 114.8(3) . . ?
O21 Si2 O24 105.7(3) . . ?
O22 Si2 Rb1 152.0(3) . . ?
O22 Si2 O23 105.2(3) . . ?
O22 Si2 O24 113.5(3) . . ?
O23 Si2 Rb1 102.1(2) . . ?
O24 Si2 Rb1 53.4(2) . . ?
O24 Si2 O23 103.1(3) . . ?
O41 Si3 Rb2 49.2(2) . . ?
O41 Si3 O42 105.7(3) . . ?
O41 Si3 O43 115.1(3) . . ?
O41 Si3 O44 113.5(3) . . ?
O42 Si3 Rb2 58.3(2) . . ?
O43 Si3 Rb2 138.5(2) . . ?
O43 Si3 O42 107.0(3) . . ?
O43 Si3 O44 104.3(3) . . ?
O44 Si3 Rb2 117.2(2) . . ?
O44 Si3 O42 111.2(3) . . ?
O61 Si4 Rb2 56.9(2) . . ?
O61 Si4 O62 112.3(3) . . ?
O61 Si4 O63 106.2(3) . . ?
O61 Si4 O64 115.5(3) . . ?
O62 Si4 Rb2 123.2(3) . . ?
O62 Si4 O63 110.3(4) . . ?
O63 Si4 Rb2 49.51(19) . . ?
O64 Si4 Rb2 129.9(2) . . ?
O64 Si4 O62 105.9(4) . . ?
O64 Si4 O63 106.5(3) . . ?
O81 Si5 Rb2 59.4(2) . . ?
O81 Si5 O82 113.0(3) . . ?
O81 Si5 O83 115.3(3) . . ?
O81 Si5 O84 106.2(3) . . ?
O82 Si5 Rb2 133.8(2) . . ?
O82 Si5 O84 111.7(3) . . ?
O83 Si5 Rb2 119.4(2) . . ?
O83 Si5 O82 105.1(3) . . ?
O83 Si5 O84 105.3(4) . . ?
O84 Si5 Rb2 47.2(2) . . ?
O101 Si6 Rb1 53.6(2) . . ?
O101 Si6 O102 106.2(3) . . ?
O101 Si6 O103 113.0(3) . . ?
O101 Si6 O104 115.9(3) . . ?
O102 Si6 Rb1 52.92(19) . . ?
O102 Si6 O103 111.8(3) . . ?
O102 Si6 O104 105.0(3) . . ?
O103 Si6 Rb1 124.4(2) . . ?
O103 Si6 O104 104.8(3) . . ?
O104 Si6 Rb1 130.2(2) . . ?
U1 O1 Rb1 93.31(18) . . ?
U2 O1 U1 164.7(3) . . ?
U2 O1 Rb1 101.00(19) . . ?
Si1 O2 U1 155.7(4) . . ?
C1 O3 Si1 130.0(6) . . ?
Si1 O4 Rb1 119.3(3) . . ?
C5 O4 Rb1 111.1(5) . . ?
C5 O4 Si1 129.5(6) . . ?
C9 O5 Si1 133.4(6) . . ?
U1 O21 Rb1 88.09(17) . . ?
Si2 O21 U1 169.8(4) . . ?
Si2 O21 Rb1 97.3(3) . . ?
C21 O22 Si2 133.0(6) . . ?
C25 O23 Si2 131.1(5) . . ?
Si2 O24 Rb1 100.6(3) . . ?
C29 O24 Rb1 122.0(5) . . ?
C29 O24 Si2 130.1(6) . . ?
U1 O41 Rb2 107.00(18) . . ?
Si3 O41 U1 146.8(3) . . ?
Si3 O41 Rb2 106.2(3) . . ?
Si3 O42 Rb2 95.4(2) . . ?
C41 O42 Rb2 137.1(5) . . ?
C41 O42 Si3 127.6(6) . . ?
C45 O43 Si3 131.9(5) . . ?
C49 O44 Si3 133.1(5) . . ?
U2 O61 Rb2 89.80(17) . . ?
Si4 O61 U2 161.3(4) . . ?
Si4 O61 Rb2 98.0(2) . . ?
C61 O62 Si4 131.4(7) . . ?
Si4 O63 Rb2 105.3(3) . . ?
C65 O63 Rb2 122.7(5) . . ?
C65 O63 Si4 131.9(5) . . ?
C16 O64 Si4 131.5(11) . . ?
C69 O64 Si4 128.8(6) . . ?
U2 O81 Rb2 84.15(16) . . ?
Si5 O81 U2 158.4(4) . . ?
Si5 O81 Rb2 96.6(2) . . ?
C81 O82 Si5 132.8(5) . . ?
C85 O83 Si5 132.7(7) . . ?
Si5 O84 Rb2 109.0(3) . . ?
C89 O84 Rb2 120.1(6) . . ?
C89 O84 Si5 129.7(6) . . ?
U2 O101 Rb1 96.12(17) . . ?
Si6 O101 U2 162.4(4) . . ?
Si6 O101 Rb1 101.5(3) . . ?
Si6 O102 Rb1 101.7(2) . . ?
C101 O102 Rb1 128.2(5) . . ?
C101 O102 Si6 129.9(5) . . ?
C105 O103 Si6 131.9(5) . . ?
C109 O104 Si6 132.0(7) . . ?
O3 C1 C2 111.3(8) . . ?
O3 C1 C3 106.7(9) . . ?
O3 C1 C4 106.3(8) . . ?
C3 C1 C2 111.4(9) . . ?
C4 C1 C2 111.7(10) . . ?
C4 C1 C3 109.2(9) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 C6 108.0(10) . . ?
O4 C5 C7 111.5(9) . . ?
O4 C5 C8 111.2(10) . . ?
O4 C5 C13 117.1(13) . . ?
O4 C5 C14 109.8(13) . . ?
O4 C5 C15 100.7(12) . . ?
C6 C5 C7 106.4(10) . . ?
C8 C5 C6 111.7(10) . . ?
C8 C5 C7 108.1(9) . . ?
C13 C5 C15 107.6(11) . . ?
C14 C5 C13 112.7(12) . . ?
C14 C5 C15 107.9(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 C10 108.0(9) . . ?
O5 C9 C11 111.4(9) . . ?
O5 C9 C12 107.9(9) . . ?
C10 C9 C11 109.7(10) . . ?
C10 C9 C12 110.0(11) . . ?
C11 C9 C12 109.9(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C15 H15A 109.5 . . ?
C5 C15 H15B 109.5 . . ?
C5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O64 C16 C17 110(2) . . ?
O64 C16 C18 109(2) . . ?
O64 C16 C19 110.0(19) . . ?
C17 C16 C18 109.4(14) . . ?
C17 C16 C19 110.3(14) . . ?
C19 C16 C18 108.3(14) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O22 C21 C22 109.8(8) . . ?
O22 C21 C23 109.2(9) . . ?
O22 C21 C24 104.0(9) . . ?
C23 C21 C22 110.9(11) . . ?
C23 C21 C24 112.4(11) . . ?
C24 C21 C22 110.3(11) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 110.8(7) . . ?
O23 C25 C27 110.4(8) . . ?
O23 C25 C28 105.1(7) . . ?
C27 C25 C26 111.9(8) . . ?
C27 C25 C28 109.4(9) . . ?
C28 C25 C26 109.1(9) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C30 113.2(8) . . ?
O24 C29 C31 105.8(9) . . ?
O24 C29 C32 106.6(9) . . ?
C30 C29 C31 108.6(10) . . ?
C32 C29 C30 111.4(11) . . ?
C32 C29 C31 111.0(10) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C42 105.8(9) . . ?
O42 C41 C43 108.4(8) . . ?
O42 C41 C44 110.6(7) . . ?
C42 C41 C43 111.9(10) . . ?
C42 C41 C44 110.2(9) . . ?
C43 C41 C44 109.9(10) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C46 109.1(8) . . ?
O43 C45 C47 107.6(8) . . ?
O43 C45 C48 109.7(7) . . ?
C47 C45 C46 109.9(8) . . ?
C47 C45 C48 109.9(10) . . ?
C48 C45 C46 110.7(9) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C50 106.3(7) . . ?
O44 C49 C51 110.4(8) . . ?
O44 C49 C52 109.3(8) . . ?
C50 C49 C52 110.3(11) . . ?
C51 C49 C50 111.6(11) . . ?
C51 C49 C52 108.9(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O62 C61 C62 107.5(11) . . ?
O62 C61 C63 105.8(10) . . ?
O62 C61 C64 111.9(10) . . ?
C62 C61 C63 109.9(12) . . ?
C64 C61 C62 110.1(10) . . ?
C64 C61 C63 111.6(13) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C66 111.6(8) . . ?
O63 C65 C67 105.6(7) . . ?
O63 C65 C68 108.1(8) . . ?
C67 C65 C66 109.2(10) . . ?
C68 C65 C66 110.7(9) . . ?
C68 C65 C67 111.6(10) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O64 C69 C70 105.8(9) . . ?
O64 C69 C71 110.4(10) . . ?
O64 C69 C72 112.1(11) . . ?
C71 C69 C70 109.7(10) . . ?
C72 C69 C70 109.2(9) . . ?
C72 C69 C71 109.6(10) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O82 C81 C82 110.2(7) . . ?
O82 C81 C83 109.6(7) . . ?
O82 C81 C84 105.9(7) . . ?
C82 C81 C83 110.5(9) . . ?
C84 C81 C82 109.7(9) . . ?
C84 C81 C83 110.8(8) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O83 C85 C86 110.4(9) . . ?
O83 C85 C87 108.7(9) . . ?
O83 C85 C88 105.0(10) . . ?
C86 C85 C87 110.6(12) . . ?
C88 C85 C86 113.0(12) . . ?
C88 C85 C87 108.9(10) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O84 C89 C90 105.4(9) . . ?
O84 C89 C91 112.3(9) . . ?
O84 C89 C92 110.6(10) . . ?
C90 C89 C91 113.3(12) . . ?
C90 C89 C92 106.0(11) . . ?
C91 C89 C92 109.0(12) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O102 C101 C102 106.6(8) . . ?
O102 C101 C103 108.8(8) . . ?
O102 C101 C104 109.8(7) . . ?
C102 C101 C103 111.1(9) . . ?
C102 C101 C104 110.6(9) . . ?
C103 C101 C104 109.8(9) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C101 C104 H10J 109.5 . . ?
C101 C104 H10K 109.5 . . ?
C101 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
O103 C105 C106 109.7(8) . . ?
O103 C105 C107 109.4(8) . . ?
O103 C105 C108 106.1(7) . . ?
C107 C105 C106 111.3(8) . . ?
C108 C105 C106 110.5(8) . . ?
C108 C105 C107 109.7(8) . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C105 C107 H10P 109.5 . . ?
C105 C107 H10Q 109.5 . . ?
C105 C107 H10R 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C105 C108 H10S 109.5 . . ?
C105 C108 H10T 109.5 . . ?
C105 C108 H10U 109.5 . . ?
H10S C108 H10T 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
O104 C109 C110 109.2(9) . . ?
O104 C109 C111 105.8(11) . . ?
O104 C109 C112 110.7(9) . . ?
C110 C109 C111 110.1(13) . . ?
C112 C109 C110 113.3(12) . . ?
C112 C109 C111 107.5(10) . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11H 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C109 C112 H11J 109.5 . . ?
C109 C112 H11K 109.5 . . ?
C109 C112 H11L 109.5 . . ?
H11J C112 H11K 109.5 . . ?
H11J C112 H11L 109.5 . . ?
H11K C112 H11L 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C33 C20 H20A 109.5 . . ?
C33 C20 H20B 109.5 . . ?
C33 C20 H20C 109.5 . . ?
C20 C33 H33A 110.4 . . ?
C20 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
C34 C33 C20 107(2) . . ?
C34 C33 H33A 110.4 . . ?
C34 C33 H33B 110.4 . . ?
C33 C34 C34 117(3) . 3_766 ?
C33 C34 H34A 108.1 . . ?
C33 C34 H34B 108.1 . . ?
C34 C34 H34A 108.1 3_766 . ?
C34 C34 H34B 108.1 3_766 . ?
H34A C34 H34B 107.3 . . ?
C121 C121 H12D 107.3 3_565 . ?
C121 C121 H12E 107.3 3_565 . ?
C121 C121 C122 120.2(19) 3_565 . ?
H12D C121 H12E 106.9 . . ?
C122 C121 H12D 107.3 . . ?
C122 C121 H12E 107.3 . . ?
C121 C122 H12F 108.6 . . ?
C121 C122 H12G 108.6 . . ?
H12F C122 H12G 107.6 . . ?
C123 C122 C121 114.6(17) . . ?
C123 C122 H12F 108.6 . . ?
C123 C122 H12G 108.6 . . ?
C122 C123 H12H 109.5 . . ?
C122 C123 H12I 109.5 . . ?
C122 C123 H12J 109.5 . . ?
H12H C123 H12I 109.5 . . ?
H12H C123 H12J 109.5 . . ?
H12I C123 H12J 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
Rb1 Si2 O21 U1 -122(2) . . . . ?
Rb1 Si2 O22 C21 -25.1(11) . . . . ?
Rb1 Si2 O23 C25 146.4(7) . . . . ?
Rb1 Si2 O24 C29 149.6(9) . . . . ?
Rb1 Si6 O101 U2 179.4(13) . . . . ?
Rb1 Si6 O102 C101 175.2(8) . . . . ?
Rb1 Si6 O103 C105 -23.7(8) . . . . ?
Rb1 Si6 O104 C109 142.2(7) . . . . ?
Rb1 O4 C5 C6 -103.5(9) . . . . ?
Rb1 O4 C5 C7 140.0(8) . . . . ?
Rb1 O4 C5 C8 19.3(10) . . . . ?
Rb1 O4 C5 C13 -148.3(12) . . . . ?
Rb1 O4 C5 C14 81.5(12) . . . . ?
Rb1 O4 C5 C15 -32.1(11) . . . . ?
Rb1 O24 C29 C30 174.5(7) . . . . ?
Rb1 O24 C29 C31 55.7(10) . . . . ?
Rb1 O24 C29 C32 -62.6(11) . . . . ?
Rb1 O102 C101 C102 -29.5(11) . . . . ?
Rb1 O102 C101 C103 90.3(9) . . . . ?
Rb1 O102 C101 C104 -149.4(7) . . . . ?
Rb2 Si3 O41 U1 -176.0(7) . . . . ?
Rb2 Si3 O42 C41 179.6(8) . . . . ?
Rb2 Si3 O43 C45 138.9(6) . . . . ?
Rb2 Si3 O44 C49 -12.8(8) . . . . ?
Rb2 Si4 O61 U2 113.8(12) . . . . ?
Rb2 Si4 O62 C61 25.1(10) . . . . ?
Rb2 Si4 O63 C65 -177.0(8) . . . . ?
Rb2 Si4 O64 C16 -148.7(14) . . . . ?
Rb2 Si4 O64 C69 -122.5(8) . . . . ?
Rb2 Si5 O81 U2 90.8(9) . . . . ?
Rb2 Si5 O82 C81 37.2(8) . . . . ?
Rb2 Si5 O83 C85 -147.2(7) . . . . ?
Rb2 Si5 O84 C89 -167.1(9) . . . . ?
Rb2 O42 C41 C42 -25.0(12) . . . . ?
Rb2 O42 C41 C43 95.1(10) . . . . ?
Rb2 O42 C41 C44 -144.3(7) . . . . ?
Rb2 O63 C65 C66 158.6(7) . . . . ?
Rb2 O63 C65 C67 40.1(10) . . . . ?
Rb2 O63 C65 C68 -79.5(8) . . . . ?
Rb2 O84 C89 C90 24.0(12) . . . . ?
Rb2 O84 C89 C91 147.8(10) . . . . ?
Rb2 O84 C89 C92 -90.2(10) . . . . ?
Si1 O3 C1 C2 34.8(11) . . . . ?
Si1 O3 C1 C3 156.6(7) . . . . ?
Si1 O3 C1 C4 -87.0(10) . . . . ?
Si1 O4 C5 C6 79.2(11) . . . . ?
Si1 O4 C5 C7 -37.3(11) . . . . ?
Si1 O4 C5 C8 -158.0(9) . . . . ?
Si1 O4 C5 C13 34.4(15) . . . . ?
Si1 O4 C5 C14 -95.8(13) . . . . ?
Si1 O4 C5 C15 150.6(11) . . . . ?
Si1 O5 C9 C10 -157.8(8) . . . . ?
Si1 O5 C9 C11 -37.3(13) . . . . ?
Si1 O5 C9 C12 83.4(12) . . . . ?
Si2 O22 C21 C22 44.6(13) . . . . ?
Si2 O22 C21 C23 -77.2(12) . . . . ?
Si2 O22 C21 C24 162.6(9) . . . . ?
Si2 O23 C25 C26 -42.8(11) . . . . ?
Si2 O23 C25 C27 81.7(9) . . . . ?
Si2 O23 C25 C28 -160.4(7) . . . . ?
Si2 O24 C29 C30 30.4(13) . . . . ?
Si2 O24 C29 C31 -88.4(10) . . . . ?
Si2 O24 C29 C32 153.3(9) . . . . ?
Si3 O42 C41 C42 155.5(7) . . . . ?
Si3 O42 C41 C43 -84.3(10) . . . . ?
Si3 O42 C41 C44 36.3(13) . . . . ?
Si3 O43 C45 C46 77.0(10) . . . . ?
Si3 O43 C45 C47 -163.8(7) . . . . ?
Si3 O43 C45 C48 -44.3(11) . . . . ?
Si3 O44 C49 C50 158.9(9) . . . . ?
Si3 O44 C49 C51 -79.9(12) . . . . ?
Si3 O44 C49 C52 39.8(12) . . . . ?
Si4 O62 C61 C62 94.0(12) . . . . ?
Si4 O62 C61 C63 -148.6(10) . . . . ?
Si4 O62 C61 C64 -27.0(15) . . . . ?
Si4 O63 C65 C66 -24.9(12) . . . . ?
Si4 O63 C65 C67 -143.4(8) . . . . ?
Si4 O63 C65 C68 97.0(10) . . . . ?
Si4 O64 C16 C17 43(2) . . . . ?
Si4 O64 C16 C18 162.7(13) . . . . ?
Si4 O64 C16 C19 -78.6(18) . . . . ?
Si4 O64 C69 C70 -156.0(8) . . . . ?
Si4 O64 C69 C71 85.4(11) . . . . ?
Si4 O64 C69 C72 -37.0(13) . . . . ?
Si5 O82 C81 C82 -42.8(11) . . . . ?
Si5 O82 C81 C83 79.1(10) . . . . ?
Si5 O82 C81 C84 -161.3(7) . . . . ?
Si5 O83 C85 C86 46.0(13) . . . . ?
Si5 O83 C85 C87 -75.4(12) . . . . ?
Si5 O83 C85 C88 168.1(8) . . . . ?
Si5 O84 C89 C90 -170.1(8) . . . . ?
Si5 O84 C89 C91 -46.3(15) . . . . ?
Si5 O84 C89 C92 75.7(11) . . . . ?
Si6 O102 C101 C102 156.5(7) . . . . ?
Si6 O102 C101 C103 -83.7(9) . . . . ?
Si6 O102 C101 C104 36.6(12) . . . . ?
Si6 O103 C105 C106 43.4(10) . . . . ?
Si6 O103 C105 C107 -79.0(10) . . . . ?
Si6 O103 C105 C108 162.8(7) . . . . ?
Si6 O104 C109 C110 -46.1(14) . . . . ?
Si6 O104 C109 C111 -164.7(8) . . . . ?
Si6 O104 C109 C112 79.2(12) . . . . ?
O2 Si1 O3 C1 -79.2(8) . . . . ?
O2 Si1 O4 Rb1 5.2(4) . . . . ?
O2 Si1 O4 C5 -177.7(7) . . . . ?
O2 Si1 O5 C9 -36.4(9) . . . . ?
O3 Si1 O2 U1 -78.3(10) . . . . ?
O3 Si1 O4 Rb1 126.4(3) . . . . ?
O3 Si1 O4 C5 -56.5(8) . . . . ?
O3 Si1 O5 C9 -162.2(8) . . . . ?
O4 Si1 O2 U1 37.4(11) . . . . ?
O4 Si1 O3 C1 164.5(7) . . . . ?
O4 Si1 O5 C9 83.5(9) . . . . ?
O5 Si1 O2 U1 159.9(9) . . . . ?
O5 Si1 O3 C1 46.4(8) . . . . ?
O5 Si1 O4 Rb1 -118.8(3) . . . . ?
O5 Si1 O4 C5 58.3(8) . . . . ?
O21 Si2 O22 C21 40.6(9) . . . . ?
O21 Si2 O23 C25 86.9(8) . . . . ?
O21 Si2 O24 Rb1 25.3(3) . . . . ?
O21 Si2 O24 C29 174.9(8) . . . . ?
O22 Si2 O21 U1 89(2) . . . . ?
O22 Si2 O21 Rb1 -149.5(3) . . . . ?
O22 Si2 O23 C25 -39.5(8) . . . . ?
O22 Si2 O24 Rb1 151.2(3) . . . . ?
O22 Si2 O24 C29 -59.2(9) . . . . ?
O23 Si2 O21 U1 -33(2) . . . . ?
O23 Si2 O21 Rb1 88.8(3) . . . . ?
O23 Si2 O22 C21 167.3(8) . . . . ?
O23 Si2 O24 Rb1 -95.5(3) . . . . ?
O23 Si2 O24 C29 54.1(8) . . . . ?
O24 Si2 O21 U1 -146(2) . . . . ?
O24 Si2 O21 Rb1 -24.0(3) . . . . ?
O24 Si2 O22 C21 -80.7(9) . . . . ?
O24 Si2 O23 C25 -158.7(7) . . . . ?
O41 Si3 O42 Rb2 -13.9(3) . . . . ?
O41 Si3 O42 C41 165.7(7) . . . . ?
O41 Si3 O43 C45 82.9(7) . . . . ?
O41 Si3 O44 C49 41.9(9) . . . . ?
O42 Si3 O41 U1 -160.3(5) . . . . ?
O42 Si3 O41 Rb2 15.6(3) . . . . ?
O42 Si3 O43 C45 -160.1(7) . . . . ?
O42 Si3 O44 C49 -77.0(8) . . . . ?
O43 Si3 O41 U1 -42.5(7) . . . . ?
O43 Si3 O41 Rb2 133.5(3) . . . . ?
O43 Si3 O42 Rb2 -137.0(2) . . . . ?
O43 Si3 O42 C41 42.6(8) . . . . ?
O43 Si3 O44 C49 168.0(8) . . . . ?
O44 Si3 O41 U1 77.6(6) . . . . ?
O44 Si3 O41 Rb2 -106.4(3) . . . . ?
O44 Si3 O42 Rb2 109.7(3) . . . . ?
O44 Si3 O42 C41 -70.7(8) . . . . ?
O44 Si3 O43 C45 -42.2(8) . . . . ?
O61 Si4 O62 C61 -39.0(10) . . . . ?
O61 Si4 O63 Rb2 5.2(3) . . . . ?
O61 Si4 O63 C65 -171.8(7) . . . . ?
O61 Si4 O64 C16 -81.7(15) . . . . ?
O61 Si4 O64 C69 -55.5(10) . . . . ?
O62 Si4 O61 U2 -130.2(11) . . . . ?
O62 Si4 O61 Rb2 116.0(3) . . . . ?
O62 Si4 O63 Rb2 -116.8(3) . . . . ?
O62 Si4 O63 C65 66.2(8) . . . . ?
O62 Si4 O64 C16 43.3(15) . . . . ?
O62 Si4 O64 C69 69.5(9) . . . . ?
O63 Si4 O61 U2 109.1(11) . . . . ?
O63 Si4 O61 Rb2 -4.7(3) . . . . ?
O63 Si4 O62 C61 79.3(10) . . . . ?
O63 Si4 O64 C16 160.7(14) . . . . ?
O63 Si4 O64 C69 -173.1(9) . . . . ?
O64 Si4 O61 U2 -8.7(13) . . . . ?
O64 Si4 O61 Rb2 -122.5(3) . . . . ?
O64 Si4 O62 C61 -165.9(9) . . . . ?
O64 Si4 O63 Rb2 128.8(3) . . . . ?
O64 Si4 O63 C65 -48.2(8) . . . . ?
O81 Si5 O82 C81 -31.7(8) . . . . ?
O81 Si5 O83 C85 -79.6(8) . . . . ?
O81 Si5 O84 Rb2 -6.7(4) . . . . ?
O81 Si5 O84 C89 -173.9(8) . . . . ?
O82 Si5 O81 U2 -140.7(9) . . . . ?
O82 Si5 O81 Rb2 128.5(3) . . . . ?
O82 Si5 O83 C85 45.6(9) . . . . ?
O82 Si5 O84 Rb2 -130.4(3) . . . . ?
O82 Si5 O84 C89 62.5(9) . . . . ?
O83 Si5 O81 U2 -19.7(11) . . . . ?
O83 Si5 O81 Rb2 -110.5(3) . . . . ?
O83 Si5 O82 C81 -158.3(7) . . . . ?
O83 Si5 O84 Rb2 116.1(3) . . . . ?
O83 Si5 O84 C89 -51.1(9) . . . . ?
O84 Si5 O81 U2 96.5(10) . . . . ?
O84 Si5 O81 Rb2 5.7(3) . . . . ?
O84 Si5 O82 C81 88.0(7) . . . . ?
O84 Si5 O83 C85 163.7(8) . . . . ?
O101 Si6 O102 Rb1 -6.1(3) . . . . ?
O101 Si6 O102 C101 169.0(7) . . . . ?
O101 Si6 O103 C105 36.8(9) . . . . ?
O101 Si6 O104 C109 79.2(9) . . . . ?
O102 Si6 O101 U2 -174.6(11) . . . . ?
O102 Si6 O101 Rb1 6.1(3) . . . . ?
O102 Si6 O103 C105 -82.9(8) . . . . ?
O102 Si6 O104 C109 -164.0(8) . . . . ?
O103 Si6 O101 U2 62.6(13) . . . . ?
O103 Si6 O101 Rb1 -116.8(3) . . . . ?
O103 Si6 O102 Rb1 117.5(3) . . . . ?
O103 Si6 O102 C101 -67.4(8) . . . . ?
O103 Si6 O104 C109 -46.1(9) . . . . ?
O104 Si6 O101 U2 -58.4(12) . . . . ?
O104 Si6 O101 Rb1 122.2(3) . . . . ?
O104 Si6 O102 Rb1 -129.4(3) . . . . ?
O104 Si6 O102 C101 45.8(8) . . . . ?
O104 Si6 O103 C105 163.9(7) . . . . ?
C20 C33 C34 C34 -175(2) . . . 3_766 ?
C121 C121 C122 C123 177(2) 3_565 . . . ?

_olex2_date_sample_data_collection 2022-01-19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 6.904
_oxdiff_exptl_absorpt_empirical_full_min 0.631

# start Validation Reply Form
_vrf_PLAT971_nj871cu             
;
PROBLEM: Check Calcd Resid. Dens.  0.80Ang From U2              3.12 eA-3  
RESPONSE: These residual densities close to very heavy metal are quite
normal and are mostly due to absorption effects.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_nj68
_database_code_depnum_ccdc_archive 'CCDC 2154521'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2022-02-24 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT026_nj68                
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        33% Check 
RESPONSE: The crystal was small and its diffraction pattern weak.
;
_vrf_PLAT241_nj68                
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O62 Check 
RESPONSE: Some ligands are very disordered and in order to get reasonable
ADP's, RIGU and ISOR have been applied to all light atoms. However,
these restraints cannot completely adjust the thermal parameters of all 
C's or O's.
;
_vrf_PLAT242_nj68                
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C9 Check 
RESPONSE: Some ligands are very disordered and in order to get reasonable
ADP's, RIGU and ISOR have been applied to all light atoms. However,
these restraints cannot completely adjust the thermal parameters of all 
C's or O's.
;
_vrf_PLAT342_nj68                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04241 Ang.  
RESPONSE: The crystal was small and its diffraction pattern weak.
Besides that, several ligands display severe disorder and this causes
low bond precision.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H162 O25 Rb Si6 U2'
_chemical_formula_sum            'C72 H162 O25 Rb Si6 U2'
_chemical_formula_weight         2158.08

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.4688 1.6079 '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                   13.7997(11)
_cell_length_b                   16.5080(11)
_cell_length_c                   25.0252(18)
_cell_angle_alpha                71.888(6)
_cell_angle_beta                 81.133(6)
_cell_angle_gamma                71.005(6)
_cell_volume                     5114.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    140.00(10)
_cell_measurement_reflns_used    2529
_cell_measurement_theta_min      5.0890
_cell_measurement_theta_max      71.1280

_exptl_crystal_description       irregular
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             2198
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.057
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -8 5 0.0525
-2 6 13 0.0213
3 8 -6 0.0181
2 -7 -13 0.0411
-3 -8 6 0.0526
-6 -9 -6 0.0406
6 10 5 0.0151
8 -2 -1 0.0345
-8 -2 3 0.0462
5 1 14 0.0384
-8 -5 2 0.0348
_exptl_absorpt_coefficient_mu    10.590
_shelx_estimated_absorpt_T_min   0.349
_shelx_estimated_absorpt_T_max   0.584
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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 home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.2665
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00 -11.00   1.00   10.00    --  -43.13 125.00 120.00   35
  2  ω    -71.00  30.00   1.00   10.00    --  -43.13  57.00  30.00  101
  3  ω   -107.00 -22.00   1.00   10.00    --  -43.13 -57.00-120.00   85
  4  ω   -107.00 -80.00   1.00   10.00    --  -43.13 -99.00   0.00   27
  5  ω   -123.00 -84.00   1.00   10.00    --  -43.13 -99.00 -60.00   39
  6  ω     27.00  91.00   1.00   10.00    --   43.13-125.00-180.00   64
  7  ω     40.00 116.00   1.00   40.00    --  105.68-125.00  30.00   76
  8  ω     34.00  65.00   1.00   40.00    --  105.68 -61.00-150.00   31
  9  ω     38.00 112.00   1.00   40.00    --  105.68 -77.00   0.00   74
 10  ω     60.00 131.00   1.00   40.00    --  105.68 -45.00  90.00   71
 11  ω     44.00 129.00   1.00   40.00    --  105.68 -45.00   0.00   85
 12  ω     55.00  82.00   1.00   40.00    --  105.68 -94.00 -60.00   27
 13  ω     42.00 118.00   1.00   40.00    --  105.68-125.00-180.00   76
 14  ω    110.00 178.00   1.00   40.00    --  105.68  77.00 150.00   68
 15  ω     48.00 109.00   1.00   40.00    --  105.68 -94.00-150.00   61
 16  ω     48.00 117.00   1.00   40.00    --  105.68 -45.00-150.00   69
 17  ω     18.00 174.00   1.00   40.00    --  105.68   0.00 -30.00  156
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            22172
_diffrn_reflns_av_unetI/netI     0.3321
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.393
_diffrn_reflns_theta_max         74.332
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             22172
_reflns_number_gt                7384
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 4.1.3 (CCDC, 2019)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_refine_special_details          
;
 Refined as a 4-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)+(0.0692P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22172
_refine_ls_number_parameters     958
_refine_ls_number_restraints     1619
_refine_ls_R_factor_all          0.2321
_refine_ls_R_factor_gt           0.0858
_refine_ls_wR_factor_ref         0.2326
_refine_ls_wR_factor_gt          0.1870
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_restrained_S_all      0.908
_refine_ls_shift/su_max          0.001
_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 0.65576(6) 0.85234(5) 0.28706(3) 0.0531(3) Uani 1 1 d . . . . .
U2 U 0.75881(6) 0.63972(5) 0.21447(3) 0.0439(2) Uani 1 1 d . . . . .
Rb1 Rb 0.97348(18) 0.69545(15) 0.25356(10) 0.0577(6) Uani 1 1 d . . . . .
Si1 Si 0.8412(5) 0.9088(4) 0.3177(3) 0.0494(15) Uani 1 1 d . . . . .
Si2 Si 0.5219(6) 1.0146(6) 0.1803(3) 0.084(2) Uani 1 1 d . . . . .
Si3 Si 0.4792(5) 0.8149(4) 0.4148(2) 0.0503(14) Uani 1 1 d . . . . .
Si4 Si 0.6383(5) 0.5184(4) 0.1526(3) 0.0564(15) Uani 1 1 d . . . . .
Si5 Si 0.9379(5) 0.4719(4) 0.3258(3) 0.0526(15) Uani 1 1 d . . . . .
Si6 Si 0.9677(5) 0.6977(4) 0.1077(2) 0.0462(13) Uani 1 1 d . . . . .
O1 O 0.8279(10) 0.8341(8) 0.2970(5) 0.047(3) Uani 1 1 d . U . . .
O2 O 0.8912(12) 0.8808(9) 0.3761(6) 0.063(4) Uani 1 1 d . U . . .
O3 O 0.8994(11) 0.9700(10) 0.2710(6) 0.062(4) Uani 1 1 d . U . . .
O4 O 0.7181(11) 0.9671(9) 0.3166(6) 0.058(3) Uani 1 1 d D U . . .
O21 O 0.5397(18) 0.9434(14) 0.2395(9) 0.118(5) Uani 1 1 d . U . . .
O22 O 0.6440(16) 0.9789(15) 0.1773(9) 0.116(5) Uani 1 1 d D U . . .
O23 O 0.4686(17) 1.1061(13) 0.1852(9) 0.102(5) Uani 1 1 d . U . . .
O24 O 0.4729(14) 0.9946(10) 0.1331(7) 0.074(4) Uani 1 1 d . U . . .
O41 O 0.5650(11) 0.8274(8) 0.3619(6) 0.049(3) Uani 1 1 d . U . . .
O42 O 0.4213(12) 0.9076(10) 0.4327(7) 0.065(4) Uani 1 1 d . U . . .
O43 O 0.3870(12) 0.7855(10) 0.4030(7) 0.068(4) Uani 1 1 d . U . . .
O44 O 0.5429(11) 0.7426(9) 0.4687(6) 0.057(3) Uani 1 1 d . U . . .
O61 O 0.6806(13) 0.5755(10) 0.1774(7) 0.071(4) Uani 1 1 d . U . . .
O62 O 0.575(2) 0.5738(17) 0.1019(11) 0.139(7) Uani 1 1 d . U . . .
O63 O 0.5638(16) 0.4721(12) 0.1966(9) 0.101(5) Uani 1 1 d . U . . .
O64 O 0.7319(15) 0.4395(12) 0.1377(9) 0.095(5) Uani 1 1 d . U . . .
O81 O 0.8593(11) 0.5481(8) 0.2804(6) 0.052(3) Uani 1 1 d . U . . .
O82 O 0.8817(11) 0.4467(9) 0.3875(6) 0.056(3) Uani 1 1 d . U . . .
O83 O 0.9914(12) 0.3812(9) 0.3092(7) 0.063(4) Uani 1 1 d . U . . .
O84 O 1.0298(11) 0.5153(9) 0.3264(6) 0.056(3) Uani 1 1 d . U . . .
O101 O 0.8788(11) 0.6858(9) 0.1585(6) 0.053(3) Uani 1 1 d . U . . .
O102 O 1.0293(11) 0.6125(9) 0.0869(6) 0.058(3) Uani 1 1 d . U . . .
O103 O 1.0449(12) 0.7338(10) 0.1319(6) 0.062(3) Uani 1 1 d . U . . .
O104 O 0.9293(13) 0.7766(10) 0.0516(7) 0.074(4) Uani 1 1 d . U . . .
O105 O 0.6886(12) 0.7517(10) 0.2557(6) 0.057(3) Uani 1 1 d . U . . .
C1 C 0.896(2) 0.8069(16) 0.4267(11) 0.068(5) Uani 1 1 d . U . . .
C2 C 0.7919(19) 0.7951(17) 0.4446(11) 0.079(7) Uani 1 1 d . U . . .
H2A H 0.796160 0.745108 0.478733 0.119 Uiso 1 1 calc R U . . .
H2B H 0.744927 0.849766 0.452279 0.119 Uiso 1 1 calc R U . . .
H2C H 0.766287 0.782740 0.414437 0.119 Uiso 1 1 calc R U . . .
C3 C 0.9673(19) 0.7263(15) 0.4148(11) 0.077(6) Uani 1 1 d . U . . .
H3A H 0.971569 0.675757 0.448622 0.115 Uiso 1 1 calc R U . . .
H3B H 0.942528 0.714330 0.384186 0.115 Uiso 1 1 calc R U . . .
H3C H 1.035448 0.734547 0.403547 0.115 Uiso 1 1 calc R U . . .
C4 C 0.935(2) 0.8355(18) 0.4697(12) 0.094(8) Uani 1 1 d . U . . .
H4A H 0.941049 0.789024 0.505793 0.141 Uiso 1 1 calc R U . . .
H4B H 1.002373 0.844392 0.456326 0.141 Uiso 1 1 calc R U . . .
H4C H 0.886447 0.891372 0.474774 0.141 Uiso 1 1 calc R U . . .
C5 C 1.0070(17) 0.9676(14) 0.2614(9) 0.056(4) Uani 1 1 d . U . . .
C6 C 1.0716(18) 0.8781(14) 0.2574(10) 0.067(6) Uani 1 1 d . U . . .
H6A H 1.143843 0.876952 0.250938 0.100 Uiso 1 1 calc R U . . .
H6B H 1.062707 0.833102 0.292536 0.100 Uiso 1 1 calc R U . . .
H6C H 1.050957 0.864983 0.225967 0.100 Uiso 1 1 calc R U . . .
C7 C 1.0376(17) 0.9943(14) 0.3097(9) 0.062(5) Uani 1 1 d . U . . .
H7A H 1.109995 0.992819 0.303511 0.094 Uiso 1 1 calc R U . . .
H7B H 0.994778 1.054665 0.309792 0.094 Uiso 1 1 calc R U . . .
H7C H 1.027329 0.952201 0.345965 0.094 Uiso 1 1 calc R U . . .
C8 C 1.0136(19) 1.0373(15) 0.2051(10) 0.072(6) Uani 1 1 d . U . . .
H8A H 1.084681 1.039067 0.196082 0.108 Uiso 1 1 calc R U . . .
H8B H 0.991154 1.021425 0.175443 0.108 Uiso 1 1 calc R U . . .
H8C H 0.969177 1.096014 0.207732 0.108 Uiso 1 1 calc R U . . .
C9 C 0.6693(15) 1.0499(12) 0.3338(9) 0.072(5) Uani 1 1 d D U . . .
C10 C 0.652(3) 1.037(2) 0.3951(11) 0.168(12) Uani 1 1 d D U . . .
H10A H 0.613278 0.993430 0.411034 0.253 Uiso 1 1 calc R U . . .
H10B H 0.718458 1.013889 0.412263 0.253 Uiso 1 1 calc R U . . .
H10C H 0.613307 1.093540 0.402720 0.253 Uiso 1 1 calc R U . . .
C11 C 0.567(2) 1.0933(19) 0.3123(13) 0.125(9) Uani 1 1 d D U . . .
H11A H 0.525935 1.051420 0.325255 0.187 Uiso 1 1 calc R U . . .
H11B H 0.533232 1.145757 0.326178 0.187 Uiso 1 1 calc R U . . .
H11C H 0.572551 1.111980 0.271023 0.187 Uiso 1 1 calc R U . . .
C12 C 0.727(3) 1.114(2) 0.3136(15) 0.169(13) Uani 1 1 d D U . . .
H12A H 0.796232 1.086906 0.327398 0.254 Uiso 1 1 calc R U . . .
H12B H 0.731427 1.132652 0.272351 0.254 Uiso 1 1 calc R U . . .
H12C H 0.692108 1.166428 0.327505 0.254 Uiso 1 1 calc R U . . .
C21 C 0.703(2) 1.0215(14) 0.1285(11) 0.118(7) Uani 1 1 d D U . . .
C22 C 0.795(2) 0.9370(15) 0.1370(10) 0.092(7) Uani 1 1 d D U . . .
H22A H 0.849596 0.947202 0.108159 0.138 Uiso 1 1 calc R U . . .
H22B H 0.820174 0.921915 0.174419 0.138 Uiso 1 1 calc R U . . .
H22C H 0.773277 0.887676 0.133934 0.138 Uiso 1 1 calc R U . . .
C23 C 0.743(3) 1.0938(17) 0.1346(17) 0.174(13) Uani 1 1 d D U . . .
H23A H 0.780390 1.116478 0.099690 0.261 Uiso 1 1 calc R U . . .
H23B H 0.684409 1.142630 0.142394 0.261 Uiso 1 1 calc R U . . .
H23C H 0.788325 1.068917 0.165845 0.261 Uiso 1 1 calc R U . . .
C24 C 0.677(2) 1.0467(17) 0.0679(12) 0.119(9) Uani 1 1 d D U . . .
H24A H 0.727242 1.073820 0.043187 0.178 Uiso 1 1 calc R U . . .
H24B H 0.678444 0.993188 0.058188 0.178 Uiso 1 1 calc R U . . .
H24C H 0.608236 1.089519 0.062953 0.178 Uiso 1 1 calc R U . . .
C25 C 0.385(3) 1.182(2) 0.1719(16) 0.107(7) Uani 1 1 d . U . . .
C26 C 0.404(3) 1.254(2) 0.1814(19) 0.167(13) Uani 1 1 d . U . . .
H26A H 0.467353 1.262964 0.160180 0.251 Uiso 1 1 calc R U . . .
H26B H 0.346529 1.307806 0.168968 0.251 Uiso 1 1 calc R U . . .
H26C H 0.411379 1.241976 0.221673 0.251 Uiso 1 1 calc R U . . .
C27 C 0.359(3) 1.204(2) 0.1110(16) 0.143(11) Uani 1 1 d . U . . .
H27A H 0.416939 1.217713 0.085764 0.215 Uiso 1 1 calc R U . . .
H27B H 0.345692 1.152918 0.104965 0.215 Uiso 1 1 calc R U . . .
H27C H 0.297928 1.255945 0.103177 0.215 Uiso 1 1 calc R U . . .
C28 C 0.299(3) 1.165(3) 0.200(2) 0.188(13) Uani 1 1 d . U . . .
H28A H 0.240286 1.219267 0.190043 0.282 Uiso 1 1 calc R U . . .
H28B H 0.286038 1.117148 0.189424 0.282 Uiso 1 1 calc R U . . .
H28C H 0.306488 1.147223 0.240557 0.282 Uiso 1 1 calc R U . . .
C29 C 0.435(2) 0.9249(18) 0.1328(12) 0.077(6) Uani 1 1 d . U . . .
C30 C 0.414(2) 0.9465(19) 0.0715(13) 0.104(9) Uani 1 1 d . U . . .
H30A H 0.386849 0.901380 0.066544 0.156 Uiso 1 1 calc R U . . .
H30B H 0.363491 1.005396 0.060046 0.156 Uiso 1 1 calc R U . . .
H30C H 0.477846 0.946499 0.048124 0.156 Uiso 1 1 calc R U . . .
C31 C 0.332(3) 0.938(2) 0.1687(15) 0.138(11) Uani 1 1 d . U . . .
H31A H 0.301893 0.891174 0.170026 0.207 Uiso 1 1 calc R U . . .
H31B H 0.344651 0.934281 0.206989 0.207 Uiso 1 1 calc R U . . .
H31C H 0.284838 0.996517 0.151807 0.207 Uiso 1 1 calc R U . . .
C32 C 0.516(2) 0.8397(16) 0.1494(13) 0.090(7) Uani 1 1 d . U . . .
H32A H 0.490386 0.790872 0.149289 0.135 Uiso 1 1 calc R U . . .
H32B H 0.575805 0.840793 0.122690 0.135 Uiso 1 1 calc R U . . .
H32C H 0.535817 0.830470 0.187279 0.135 Uiso 1 1 calc R U . . .
C41 C 0.323(2) 0.9761(16) 0.4178(11) 0.069(5) Uani 1 1 d . U . . .
C42 C 0.336(2) 1.0554(16) 0.4334(12) 0.091(8) Uani 1 1 d . U . . .
H42A H 0.273724 1.106097 0.425126 0.136 Uiso 1 1 calc R U . . .
H42B H 0.347333 1.037909 0.473680 0.136 Uiso 1 1 calc R U . . .
H42C H 0.394948 1.072518 0.411419 0.136 Uiso 1 1 calc R U . . .
C43 C 0.3155(19) 1.0038(16) 0.3540(10) 0.073(6) Uani 1 1 d . U . . .
H43A H 0.249988 1.049630 0.343880 0.109 Uiso 1 1 calc R U . . .
H43B H 0.372199 1.027804 0.335285 0.109 Uiso 1 1 calc R U . . .
H43C H 0.319515 0.951761 0.341813 0.109 Uiso 1 1 calc R U . . .
C44 C 0.236(2) 0.948(2) 0.4525(13) 0.108(9) Uani 1 1 d . U . . .
H44A H 0.171337 0.994617 0.441715 0.163 Uiso 1 1 calc R U . . .
H44B H 0.233856 0.892569 0.446198 0.163 Uiso 1 1 calc R U . . .
H44C H 0.244802 0.937186 0.492444 0.163 Uiso 1 1 calc R U . . .
C45 C 0.384(2) 0.7243(18) 0.3745(12) 0.078(6) Uani 1 1 d . U . . .
C46 C 0.385(3) 0.768(2) 0.3103(13) 0.114(9) Uani 1 1 d . U . . .
H46A H 0.332447 0.826365 0.302053 0.171 Uiso 1 1 calc R U . . .
H46B H 0.452313 0.775419 0.296216 0.171 Uiso 1 1 calc R U . . .
H46C H 0.369034 0.729674 0.291728 0.171 Uiso 1 1 calc R U . . .
C47 C 0.272(2) 0.720(2) 0.3871(16) 0.125(10) Uani 1 1 d . U . . .
H47A H 0.224423 0.779160 0.372766 0.187 Uiso 1 1 calc R U . . .
H47B H 0.262359 0.678754 0.368487 0.187 Uiso 1 1 calc R U . . .
H47C H 0.258633 0.697806 0.427801 0.187 Uiso 1 1 calc R U . . .
C48 C 0.451(3) 0.6433(19) 0.3938(15) 0.118(9) Uani 1 1 d . U . . .
H48A H 0.446608 0.603446 0.372900 0.177 Uiso 1 1 calc R U . . .
H48B H 0.521062 0.648452 0.388503 0.177 Uiso 1 1 calc R U . . .
H48C H 0.434879 0.618857 0.433917 0.177 Uiso 1 1 calc R U . . .
C49 C 0.5201(18) 0.7165(15) 0.5263(9) 0.059(5) Uani 1 1 d . U . . .
C50 C 0.552(2) 0.7720(17) 0.5522(11) 0.082(7) Uani 1 1 d . U . . .
H50A H 0.536735 0.754681 0.593022 0.124 Uiso 1 1 calc R U . . .
H50B H 0.626130 0.763296 0.544510 0.124 Uiso 1 1 calc R U . . .
H50C H 0.514934 0.834990 0.536374 0.124 Uiso 1 1 calc R U . . .
C51 C 0.4026(19) 0.7292(17) 0.5422(11) 0.081(7) Uani 1 1 d . U . . .
H51A H 0.391424 0.709581 0.583278 0.122 Uiso 1 1 calc R U . . .
H51B H 0.364188 0.792289 0.528195 0.122 Uiso 1 1 calc R U . . .
H51C H 0.378784 0.693546 0.525191 0.122 Uiso 1 1 calc R U . . .
C52 C 0.580(2) 0.6206(16) 0.5470(12) 0.095(8) Uani 1 1 d . U . . .
H52A H 0.565871 0.599293 0.587769 0.143 Uiso 1 1 calc R U . . .
H52B H 0.559602 0.585390 0.528032 0.143 Uiso 1 1 calc R U . . .
H52C H 0.653354 0.614076 0.538954 0.143 Uiso 1 1 calc R U . . .
C61 C 0.531(2) 0.6189(16) 0.0533(13) 0.098(7) Uani 1 1 d D U . . .
C62 C 0.606(3) 0.604(2) 0.0075(17) 0.186(14) Uani 1 1 d D U . . .
H62A H 0.574605 0.637472 -0.028532 0.279 Uiso 1 1 calc R U . . .
H62B H 0.664009 0.625100 0.009764 0.279 Uiso 1 1 calc R U . . .
H62C H 0.631101 0.540518 0.010064 0.279 Uiso 1 1 calc R U . . .
C63 C 0.495(3) 0.709(2) 0.0590(17) 0.156(12) Uani 1 1 d D U . . .
H63A H 0.460949 0.749866 0.025119 0.235 Uiso 1 1 calc R U . . .
H63B H 0.447130 0.710945 0.091970 0.235 Uiso 1 1 calc R U . . .
H63C H 0.554128 0.726594 0.063649 0.235 Uiso 1 1 calc R U . . .
C64 C 0.451(2) 0.574(2) 0.0619(16) 0.146(12) Uani 1 1 d D U . . .
H64A H 0.409356 0.599511 0.029033 0.219 Uiso 1 1 calc R U . . .
H64B H 0.483781 0.510261 0.066608 0.219 Uiso 1 1 calc R U . . .
H64C H 0.407678 0.583106 0.095605 0.219 Uiso 1 1 calc R U . . .
C65 C 0.491(3) 0.481(2) 0.2411(14) 0.096(7) Uani 1 1 d . U . . .
C66 C 0.454(3) 0.577(2) 0.2377(16) 0.139(11) Uani 1 1 d . U . . .
H66A H 0.402660 0.586416 0.268540 0.209 Uiso 1 1 calc R U . . .
H66B H 0.511898 0.597193 0.240805 0.209 Uiso 1 1 calc R U . . .
H66C H 0.423457 0.610608 0.201567 0.209 Uiso 1 1 calc R U . . .
C67 C 0.536(4) 0.421(3) 0.2918(19) 0.209(14) Uani 1 1 d . U . . .
H67A H 0.485175 0.426608 0.323601 0.313 Uiso 1 1 calc R U . . .
H67B H 0.555801 0.359584 0.288931 0.313 Uiso 1 1 calc R U . . .
H67C H 0.596245 0.434799 0.297741 0.313 Uiso 1 1 calc R U . . .
C68 C 0.409(3) 0.453(3) 0.2279(19) 0.169(12) Uani 1 1 d . U . . .
H68A H 0.353558 0.457656 0.257494 0.253 Uiso 1 1 calc R U . . .
H68B H 0.382320 0.492393 0.191642 0.253 Uiso 1 1 calc R U . . .
H68C H 0.436183 0.391606 0.225937 0.253 Uiso 1 1 calc R U . . .
C69 C 0.748(2) 0.3609(18) 0.1261(13) 0.084(6) Uani 1 1 d . U . . .
C70 C 0.832(3) 0.353(2) 0.0822(16) 0.153(12) Uani 1 1 d . U . . .
H70A H 0.845006 0.296164 0.073166 0.229 Uiso 1 1 calc R U . . .
H70B H 0.812915 0.402435 0.048353 0.229 Uiso 1 1 calc R U . . .
H70C H 0.894334 0.353473 0.096018 0.229 Uiso 1 1 calc R U . . .
C71 C 0.778(3) 0.288(2) 0.1807(18) 0.176(12) Uani 1 1 d . U . . .
H71A H 0.790630 0.229633 0.174536 0.263 Uiso 1 1 calc R U . . .
H71B H 0.840875 0.290995 0.192858 0.263 Uiso 1 1 calc R U . . .
H71C H 0.722676 0.296692 0.209817 0.263 Uiso 1 1 calc R U . . .
C72 C 0.654(3) 0.341(2) 0.1152(17) 0.133(11) Uani 1 1 d . U . . .
H72A H 0.675207 0.283060 0.107410 0.200 Uiso 1 1 calc R U . . .
H72B H 0.606247 0.340029 0.148443 0.200 Uiso 1 1 calc R U . . .
H72C H 0.620829 0.387622 0.082710 0.200 Uiso 1 1 calc R U . . .
C81 C 0.7976(19) 0.4906(16) 0.4208(11) 0.069(5) Uani 1 1 d . U . . .
C82 C 0.787(2) 0.5898(15) 0.4039(11) 0.078(7) Uani 1 1 d . U . . .
H82A H 0.730086 0.619450 0.426442 0.117 Uiso 1 1 calc R U . . .
H82B H 0.850831 0.598262 0.410441 0.117 Uiso 1 1 calc R U . . .
H82C H 0.773334 0.615645 0.363866 0.117 Uiso 1 1 calc R U . . .
C83 C 0.698(2) 0.4801(18) 0.4059(13) 0.095(8) Uani 1 1 d . U . . .
H83A H 0.639482 0.509131 0.427761 0.143 Uiso 1 1 calc R U . . .
H83B H 0.688478 0.507960 0.365631 0.143 Uiso 1 1 calc R U . . .
H83C H 0.704237 0.416570 0.415024 0.143 Uiso 1 1 calc R U . . .
C84 C 0.817(3) 0.446(2) 0.4798(12) 0.114(9) Uani 1 1 d . U . . .
H84A H 0.761639 0.474643 0.503424 0.170 Uiso 1 1 calc R U . . .
H84B H 0.821687 0.383200 0.488074 0.170 Uiso 1 1 calc R U . . .
H84C H 0.882538 0.451051 0.487611 0.170 Uiso 1 1 calc R U . . .
C85 C 0.962(2) 0.2999(16) 0.3161(12) 0.080(6) Uani 1 1 d . U . . .
C86 C 0.848(2) 0.3307(18) 0.3045(14) 0.109(8) Uani 1 1 d . U . . .
H86A H 0.825353 0.278787 0.308564 0.164 Uiso 1 1 calc R U . . .
H86B H 0.808435 0.363217 0.331299 0.164 Uiso 1 1 calc R U . . .
H86C H 0.838570 0.370113 0.266011 0.164 Uiso 1 1 calc R U . . .
C87 C 0.980(2) 0.2385(16) 0.3735(12) 0.095(8) Uani 1 1 d . U . . .
H87A H 0.960142 0.185306 0.377121 0.143 Uiso 1 1 calc R U . . .
H87B H 1.053583 0.220850 0.380062 0.143 Uiso 1 1 calc R U . . .
H87C H 0.940077 0.268737 0.401362 0.143 Uiso 1 1 calc R U . . .
C88 C 1.033(3) 0.2592(18) 0.2721(13) 0.109(9) Uani 1 1 d . U . . .
H88A H 1.019517 0.203960 0.272981 0.164 Uiso 1 1 calc R U . . .
H88B H 1.020527 0.301464 0.234675 0.164 Uiso 1 1 calc R U . . .
H88C H 1.104374 0.245839 0.280525 0.164 Uiso 1 1 calc R U . . .
C89 C 1.124(2) 0.4714(16) 0.3577(11) 0.069(5) Uani 1 1 d . U . . .
C90 C 1.174(2) 0.5444(17) 0.3472(11) 0.083(7) Uani 1 1 d . U . . .
H90A H 1.237589 0.520642 0.366764 0.124 Uiso 1 1 calc R U . . .
H90B H 1.188876 0.566689 0.306648 0.124 Uiso 1 1 calc R U . . .
H90C H 1.126886 0.593313 0.361260 0.124 Uiso 1 1 calc R U . . .
C91 C 1.100(2) 0.4378(18) 0.4210(11) 0.092(7) Uani 1 1 d . U . . .
H91A H 1.164887 0.409191 0.440167 0.138 Uiso 1 1 calc R U . . .
H91B H 1.059137 0.488127 0.435431 0.138 Uiso 1 1 calc R U . . .
H91C H 1.062219 0.394384 0.428114 0.138 Uiso 1 1 calc R U . . .
C92 C 1.195(2) 0.3966(18) 0.3342(14) 0.102(8) Uani 1 1 d . U . . .
H92A H 1.256920 0.368176 0.355452 0.152 Uiso 1 1 calc R U . . .
H92B H 1.159485 0.352339 0.337638 0.152 Uiso 1 1 calc R U . . .
H92C H 1.213687 0.421250 0.294478 0.152 Uiso 1 1 calc R U . . .
C101 C 1.0635(19) 0.5155(14) 0.1179(10) 0.063(5) Uani 1 1 d . U . . .
C102 C 0.982(2) 0.4736(18) 0.1249(14) 0.110(9) Uani 1 1 d . U . . .
H10D H 0.957798 0.483361 0.088027 0.166 Uiso 1 1 calc R U . . .
H10E H 1.009057 0.409432 0.142720 0.166 Uiso 1 1 calc R U . . .
H10F H 0.925042 0.499981 0.148822 0.166 Uiso 1 1 calc R U . . .
C103 C 1.154(2) 0.4800(18) 0.0778(12) 0.105(9) Uani 1 1 d . U . . .
H10G H 1.207083 0.509682 0.074279 0.158 Uiso 1 1 calc R U . . .
H10H H 1.184080 0.415458 0.093361 0.158 Uiso 1 1 calc R U . . .
H10I H 1.129533 0.492372 0.040656 0.158 Uiso 1 1 calc R U . . .
C104 C 1.104(2) 0.5030(18) 0.1727(11) 0.088(7) Uani 1 1 d . U . . .
H10J H 1.157751 0.531923 0.166164 0.132 Uiso 1 1 calc R U . . .
H10K H 1.047711 0.529630 0.197010 0.132 Uiso 1 1 calc R U . . .
H10L H 1.131726 0.439081 0.190908 0.132 Uiso 1 1 calc R U . . .
C105 C 1.128(2) 0.7663(17) 0.1049(12) 0.076(5) Uani 1 1 d . U . . .
C106 C 1.1714(18) 0.7361(17) 0.0528(11) 0.077(6) Uani 1 1 d . U . . .
H10M H 1.228609 0.760288 0.035583 0.116 Uiso 1 1 calc R U . . .
H10N H 1.196104 0.670806 0.063097 0.116 Uiso 1 1 calc R U . . .
H10O H 1.117844 0.757662 0.025889 0.116 Uiso 1 1 calc R U . . .
C107 C 1.205(2) 0.7372(19) 0.1468(12) 0.094(7) Uani 1 1 d . U . . .
H10P H 1.264183 0.758541 0.129508 0.140 Uiso 1 1 calc R U . . .
H10Q H 1.174974 0.761648 0.178634 0.140 Uiso 1 1 calc R U . . .
H10R H 1.227502 0.671860 0.160121 0.140 Uiso 1 1 calc R U . . .
C108 C 1.086(2) 0.8657(17) 0.0882(13) 0.101(8) Uani 1 1 d . U . . .
H10S H 1.140638 0.891980 0.069095 0.151 Uiso 1 1 calc R U . . .
H10T H 1.030589 0.884299 0.062690 0.151 Uiso 1 1 calc R U . . .
H10U H 1.058862 0.886061 0.121900 0.151 Uiso 1 1 calc R U . . .
C109 C 0.870(2) 0.785(2) 0.0055(14) 0.092(6) Uani 1 1 d . U . . .
C110 C 0.869(3) 0.868(2) -0.0358(13) 0.118(9) Uani 1 1 d . U . . .
H11D H 0.845768 0.916637 -0.017597 0.178 Uiso 1 1 calc R U . . .
H11E H 0.938544 0.864851 -0.052946 0.178 Uiso 1 1 calc R U . . .
H11F H 0.822406 0.880096 -0.064952 0.178 Uiso 1 1 calc R U . . .
C111 C 0.758(2) 0.790(2) 0.0328(13) 0.105(8) Uani 1 1 d . U . . .
H11G H 0.734613 0.837697 0.051467 0.158 Uiso 1 1 calc R U . . .
H11H H 0.711869 0.802171 0.003444 0.158 Uiso 1 1 calc R U . . .
H11I H 0.759005 0.732834 0.060561 0.158 Uiso 1 1 calc R U . . .
C112 C 0.904(3) 0.716(2) -0.0216(17) 0.150(12) Uani 1 1 d . U . . .
H11J H 0.904335 0.658769 0.006283 0.225 Uiso 1 1 calc R U . . .
H11K H 0.856890 0.728041 -0.050779 0.225 Uiso 1 1 calc R U . . .
H11L H 0.973029 0.712796 -0.038773 0.225 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 O105 1.948(14) . ?
U1 O21 2.04(2) . ?
U1 O41 2.093(13) . ?
U1 O1 2.338(13) . ?
U1 O4 2.647(13) . ?
U1 O22 2.88(2) . ?
U1 Si1 3.258(6) . ?
U1 Si2 3.403(8) . ?
U1 Rb1 4.411(3) . ?
U2 O81 2.172(14) . ?
U2 O101 2.174(14) . ?
U2 O61 2.194(14) . ?
U2 O105 2.265(14) . ?
U2 Rb1 3.716(2) . ?
Rb1 O1 2.886(14) . ?
Rb1 O84 2.887(14) . ?
Rb1 O101 2.954(14) . ?
Rb1 O103 2.986(15) . ?
Rb1 O81 3.163(12) . ?
Rb1 Si6 3.653(6) . ?
Rb1 Si5 3.727(6) . ?
Rb1 Si1 4.092(7) . ?
Si1 O1 1.550(13) . ?
Si1 O2 1.582(15) . ?
Si1 O3 1.593(14) . ?
Si1 O4 1.658(16) . ?
Si2 O23 1.48(2) . ?
Si2 O21 1.58(2) . ?
Si2 O22 1.59(2) . ?
Si2 O24 1.610(17) . ?
Si3 O43 1.596(15) . ?
Si3 O42 1.643(16) . ?
Si3 O41 1.643(15) . ?
Si3 O44 1.645(15) . ?
Si4 O62 1.52(2) . ?
Si4 O61 1.565(15) . ?
Si4 O63 1.577(19) . ?
Si4 O64 1.601(19) . ?
Si5 O83 1.591(15) . ?
Si5 O82 1.611(15) . ?
Si5 O81 1.630(15) . ?
Si5 O84 1.651(14) . ?
Si6 O102 1.585(15) . ?
Si6 O104 1.608(16) . ?
Si6 O101 1.637(15) . ?
Si6 O103 1.644(15) . ?
O2 C1 1.45(3) . ?
O3 C5 1.46(2) . ?
O4 C9 1.477(17) . ?
O22 C21 1.481(19) . ?
O23 C25 1.39(3) . ?
O24 C29 1.41(3) . ?
O42 C41 1.47(3) . ?
O43 C45 1.42(3) . ?
O44 C49 1.39(2) . ?
O62 C61 1.33(3) . ?
O63 C65 1.39(3) . ?
O64 C69 1.36(3) . ?
O82 C81 1.45(3) . ?
O83 C85 1.48(3) . ?
O84 C89 1.48(3) . ?
O102 C101 1.50(2) . ?
O103 C105 1.41(3) . ?
O104 C109 1.46(3) . ?
C1 C3 1.46(3) . ?
C1 C2 1.50(3) . ?
C1 C4 1.53(3) . ?
C5 C6 1.48(3) . ?
C5 C8 1.53(3) . ?
C5 C7 1.56(3) . ?
C9 C12 1.45(2) . ?
C9 C11 1.46(2) . ?
C9 C10 1.47(2) . ?
C21 C24 1.51(2) . ?
C21 C23 1.52(2) . ?
C21 C22 1.53(2) . ?
C25 C28 1.35(5) . ?
C25 C26 1.39(4) . ?
C25 C27 1.52(4) . ?
C29 C32 1.47(3) . ?
C29 C30 1.51(4) . ?
C29 C31 1.55(4) . ?
C41 C44 1.49(3) . ?
C41 C43 1.53(3) . ?
C41 C42 1.55(3) . ?
C45 C48 1.34(3) . ?
C45 C46 1.54(4) . ?
C45 C47 1.55(4) . ?
C49 C50 1.48(3) . ?
C49 C52 1.49(3) . ?
C49 C51 1.57(3) . ?
C61 C62 1.45(2) . ?
C61 C63 1.45(2) . ?
C61 C64 1.47(2) . ?
C65 C67 1.43(5) . ?
C65 C68 1.47(4) . ?
C65 C66 1.47(4) . ?
C69 C70 1.47(4) . ?
C69 C72 1.51(4) . ?
C69 C71 1.52(4) . ?
C81 C84 1.45(4) . ?
C81 C82 1.52(3) . ?
C81 C83 1.55(3) . ?
C85 C87 1.48(4) . ?
C85 C86 1.52(4) . ?
C85 C88 1.52(4) . ?
C89 C90 1.51(3) . ?
C89 C92 1.52(3) . ?
C89 C91 1.53(4) . ?
C101 C102 1.46(3) . ?
C101 C104 1.49(3) . ?
C101 C103 1.56(3) . ?
C105 C107 1.47(3) . ?
C105 C108 1.49(3) . ?
C105 C106 1.51(3) . ?
C109 C112 1.42(4) . ?
C109 C110 1.43(4) . ?
C109 C111 1.57(4) . ?

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
O105 U1 O21 102.3(7) . . ?
O105 U1 O41 109.0(5) . . ?
O21 U1 O41 96.0(8) . . ?
O105 U1 O1 93.4(6) . . ?
O21 U1 O1 137.4(8) . . ?
O41 U1 O1 116.1(5) . . ?
O105 U1 O4 149.1(5) . . ?
O21 U1 O4 97.2(7) . . ?
O41 U1 O4 92.5(4) . . ?
O1 U1 O4 56.5(4) . . ?
O105 U1 O22 92.6(6) . . ?
O21 U1 O22 44.9(8) . . ?
O41 U1 O22 139.5(6) . . ?
O1 U1 O22 95.6(5) . . ?
O4 U1 O22 84.3(5) . . ?
O105 U1 Si1 119.4(5) . . ?
O21 U1 Si1 121.7(6) . . ?
O41 U1 Si1 105.6(4) . . ?
O1 U1 Si1 26.1(3) . . ?
O4 U1 Si1 30.4(3) . . ?
O22 U1 Si1 91.7(4) . . ?
O105 U1 Si2 99.0(5) . . ?
O21 U1 Si2 17.1(7) . . ?
O41 U1 Si2 112.7(4) . . ?
O1 U1 Si2 121.9(4) . . ?
O4 U1 Si2 92.6(3) . . ?
O22 U1 Si2 27.8(4) . . ?
Si1 U1 Si2 111.3(2) . . ?
O105 U1 Rb1 57.1(4) . . ?
O21 U1 Rb1 135.9(7) . . ?
O41 U1 Rb1 126.6(4) . . ?
O1 U1 Rb1 36.4(3) . . ?
O4 U1 Rb1 92.4(3) . . ?
O22 U1 Rb1 93.9(4) . . ?
Si1 U1 Rb1 62.38(12) . . ?
Si2 U1 Rb1 120.12(15) . . ?
O81 U2 O101 95.7(5) . . ?
O81 U2 O61 114.2(5) . . ?
O101 U2 O61 113.4(6) . . ?
O81 U2 O105 98.0(5) . . ?
O101 U2 O105 101.4(5) . . ?
O61 U2 O105 128.5(6) . . ?
O81 U2 Rb1 58.1(3) . . ?
O101 U2 Rb1 52.6(4) . . ?
O61 U2 Rb1 158.8(4) . . ?
O105 U2 Rb1 72.6(4) . . ?
O1 Rb1 O84 118.7(4) . . ?
O1 Rb1 O101 106.5(4) . . ?
O84 Rb1 O101 104.9(4) . . ?
O1 Rb1 O103 120.4(4) . . ?
O84 Rb1 O103 120.5(4) . . ?
O101 Rb1 O103 51.7(4) . . ?
O1 Rb1 O81 103.1(4) . . ?
O84 Rb1 O81 50.7(4) . . ?
O101 Rb1 O81 63.5(4) . . ?
O103 Rb1 O81 108.3(4) . . ?
O1 Rb1 Si6 120.0(3) . . ?
O84 Rb1 Si6 111.1(3) . . ?
O101 Rb1 Si6 26.0(3) . . ?
O103 Rb1 Si6 26.3(3) . . ?
O81 Rb1 Si6 83.6(3) . . ?
O1 Rb1 U2 90.1(3) . . ?
O84 Rb1 U2 86.1(3) . . ?
O101 Rb1 U2 35.8(3) . . ?
O103 Rb1 U2 87.5(3) . . ?
O81 Rb1 U2 35.7(3) . . ?
Si6 Rb1 U2 61.50(9) . . ?
O1 Rb1 Si5 112.1(3) . . ?
O84 Rb1 Si5 25.0(3) . . ?
O101 Rb1 Si5 84.9(3) . . ?
O103 Rb1 Si5 118.2(3) . . ?
O81 Rb1 Si5 25.7(3) . . ?
Si6 Rb1 Si5 99.06(14) . . ?
U2 Rb1 Si5 61.34(11) . . ?
O1 Rb1 Si1 16.3(3) . . ?
O84 Rb1 Si1 121.2(3) . . ?
O101 Rb1 Si1 118.4(3) . . ?
O103 Rb1 Si1 117.4(3) . . ?
O81 Rb1 Si1 117.8(3) . . ?
Si6 Rb1 Si1 125.47(14) . . ?
U2 Rb1 Si1 106.21(10) . . ?
Si5 Rb1 Si1 121.92(14) . . ?
O1 Rb1 U1 28.8(3) . . ?
O84 Rb1 U1 113.7(3) . . ?
O101 Rb1 U1 81.5(3) . . ?
O103 Rb1 U1 114.2(3) . . ?
O81 Rb1 U1 79.4(3) . . ?
Si6 Rb1 U1 101.48(11) . . ?
U2 Rb1 U1 61.38(4) . . ?
Si5 Rb1 U1 96.38(11) . . ?
Si1 Rb1 U1 44.86(9) . . ?
O1 Si1 O2 117.8(8) . . ?
O1 Si1 O3 111.8(8) . . ?
O2 Si1 O3 109.3(8) . . ?
O1 Si1 O4 95.4(8) . . ?
O2 Si1 O4 115.6(9) . . ?
O3 Si1 O4 105.9(8) . . ?
O1 Si1 U1 41.6(5) . . ?
O2 Si1 U1 129.1(6) . . ?
O3 Si1 U1 121.6(6) . . ?
O4 Si1 U1 54.0(5) . . ?
O1 Si1 Rb1 31.5(5) . . ?
O2 Si1 Rb1 104.7(6) . . ?
O3 Si1 Rb1 92.5(6) . . ?
O4 Si1 Rb1 125.7(5) . . ?
U1 Si1 Rb1 72.76(11) . . ?
O23 Si2 O21 112.2(13) . . ?
O23 Si2 O22 120.1(13) . . ?
O21 Si2 O22 79.8(11) . . ?
O23 Si2 O24 110.8(10) . . ?
O21 Si2 O24 118.7(12) . . ?
O22 Si2 O24 112.5(11) . . ?
O23 Si2 U1 121.5(8) . . ?
O21 Si2 U1 22.4(9) . . ?
O22 Si2 U1 57.4(8) . . ?
O24 Si2 U1 123.6(7) . . ?
O43 Si3 O42 103.8(9) . . ?
O43 Si3 O41 114.9(8) . . ?
O42 Si3 O41 112.7(7) . . ?
O43 Si3 O44 112.0(8) . . ?
O42 Si3 O44 107.3(8) . . ?
O41 Si3 O44 106.0(8) . . ?
O62 Si4 O61 112.9(12) . . ?
O62 Si4 O63 104.8(14) . . ?
O61 Si4 O63 112.0(10) . . ?
O62 Si4 O64 111.3(13) . . ?
O61 Si4 O64 109.2(10) . . ?
O63 Si4 O64 106.3(11) . . ?
O83 Si5 O82 107.1(8) . . ?
O83 Si5 O81 114.5(8) . . ?
O82 Si5 O81 111.9(8) . . ?
O83 Si5 O84 106.9(9) . . ?
O82 Si5 O84 111.4(8) . . ?
O81 Si5 O84 105.0(7) . . ?
O83 Si5 Rb1 127.8(6) . . ?
O82 Si5 Rb1 124.1(6) . . ?
O81 Si5 Rb1 57.4(5) . . ?
O84 Si5 Rb1 47.7(5) . . ?
O102 Si6 O104 105.7(9) . . ?
O102 Si6 O101 117.1(7) . . ?
O104 Si6 O101 115.0(9) . . ?
O102 Si6 O103 111.2(8) . . ?
O104 Si6 O103 102.8(9) . . ?
O101 Si6 O103 104.3(8) . . ?
O102 Si6 Rb1 120.6(6) . . ?
O104 Si6 Rb1 132.8(7) . . ?
O101 Si6 Rb1 52.4(5) . . ?
O103 Si6 Rb1 53.6(6) . . ?
Si1 O1 U1 112.3(7) . . ?
Si1 O1 Rb1 132.2(7) . . ?
U1 O1 Rb1 114.8(5) . . ?
C1 O2 Si1 133.9(14) . . ?
C5 O3 Si1 132.0(14) . . ?
C9 O4 Si1 127.4(12) . . ?
C9 O4 U1 136.7(11) . . ?
Si1 O4 U1 95.6(6) . . ?
Si2 O21 U1 140.5(16) . . ?
C21 O22 Si2 119.6(18) . . ?
C21 O22 U1 145.3(16) . . ?
Si2 O22 U1 94.8(10) . . ?
C25 O23 Si2 147(2) . . ?
C29 O24 Si2 133.7(17) . . ?
Si3 O41 U1 171.5(9) . . ?
C41 O42 Si3 131.9(15) . . ?
C45 O43 Si3 132.0(17) . . ?
C49 O44 Si3 134.4(15) . . ?
Si4 O61 U2 172.1(10) . . ?
C61 O62 Si4 172(3) . . ?
C65 O63 Si4 144.2(19) . . ?
C69 O64 Si4 138.9(19) . . ?
Si5 O81 U2 173.9(9) . . ?
Si5 O81 Rb1 96.9(6) . . ?
U2 O81 Rb1 86.2(4) . . ?
C81 O82 Si5 137.6(14) . . ?
C85 O83 Si5 134.4(16) . . ?
C89 O84 Si5 127.2(13) . . ?
C89 O84 Rb1 125.5(12) . . ?
Si5 O84 Rb1 107.3(7) . . ?
Si6 O101 U2 162.6(8) . . ?
Si6 O101 Rb1 101.6(6) . . ?
U2 O101 Rb1 91.6(5) . . ?
C101 O102 Si6 131.6(14) . . ?
C105 O103 Si6 130.6(16) . . ?
C105 O103 Rb1 129.1(14) . . ?
Si6 O103 Rb1 100.1(7) . . ?
C109 O104 Si6 133.1(17) . . ?
U1 O105 U2 168.2(8) . . ?
O2 C1 C3 109(2) . . ?
O2 C1 C2 110.1(19) . . ?
C3 C1 C2 110(2) . . ?
O2 C1 C4 103.6(19) . . ?
C3 C1 C4 113(2) . . ?
C2 C1 C4 111(2) . . ?
O3 C5 C6 109.9(16) . . ?
O3 C5 C8 105.3(18) . . ?
C6 C5 C8 110(2) . . ?
O3 C5 C7 109.0(18) . . ?
C6 C5 C7 112.4(19) . . ?
C8 C5 C7 110.1(17) . . ?
C12 C9 C11 107.6(16) . . ?
C12 C9 C10 106.0(15) . . ?
C11 C9 C10 104.5(15) . . ?
C12 C9 O4 113(2) . . ?
C11 C9 O4 110.1(18) . . ?
C10 C9 O4 115(2) . . ?
O22 C21 C24 124(2) . . ?
O22 C21 C23 117(3) . . ?
C24 C21 C23 107.3(17) . . ?
O22 C21 C22 91.9(18) . . ?
C24 C21 C22 106.3(17) . . ?
C23 C21 C22 106.1(17) . . ?
C28 C25 O23 110(3) . . ?
C28 C25 C26 113(4) . . ?
O23 C25 C26 111(3) . . ?
C28 C25 C27 101(3) . . ?
O23 C25 C27 111(3) . . ?
C26 C25 C27 110(3) . . ?
O24 C29 C32 109(2) . . ?
O24 C29 C30 103(2) . . ?
C32 C29 C30 110(2) . . ?
O24 C29 C31 106(2) . . ?
C32 C29 C31 119(3) . . ?
C30 C29 C31 110(2) . . ?
O42 C41 C44 111(2) . . ?
O42 C41 C43 109(2) . . ?
C44 C41 C43 116(2) . . ?
O42 C41 C42 102(2) . . ?
C44 C41 C42 110(2) . . ?
C43 C41 C42 107(2) . . ?
C48 C45 O43 112(2) . . ?
C48 C45 C46 118(3) . . ?
O43 C45 C46 110(2) . . ?
C48 C45 C47 111(3) . . ?
O43 C45 C47 103(2) . . ?
C46 C45 C47 100(2) . . ?
O44 C49 C50 108.0(17) . . ?
O44 C49 C52 107(2) . . ?
C50 C49 C52 111(2) . . ?
O44 C49 C51 113(2) . . ?
C50 C49 C51 108(2) . . ?
C52 C49 C51 110.3(19) . . ?
O62 C61 C62 109(3) . . ?
O62 C61 C63 101(3) . . ?
C62 C61 C63 116.1(17) . . ?
O62 C61 C64 97(2) . . ?
C62 C61 C64 114.9(16) . . ?
C63 C61 C64 115.4(16) . . ?
O63 C65 C67 109(3) . . ?
O63 C65 C68 104(3) . . ?
C67 C65 C68 110(3) . . ?
O63 C65 C66 107(3) . . ?
C67 C65 C66 118(3) . . ?
C68 C65 C66 110(3) . . ?
O64 C69 C70 108(3) . . ?
O64 C69 C72 117(3) . . ?
C70 C69 C72 115(3) . . ?
O64 C69 C71 106(3) . . ?
C70 C69 C71 111(3) . . ?
C72 C69 C71 100(3) . . ?
O82 C81 C84 108(2) . . ?
O82 C81 C82 109.6(19) . . ?
C84 C81 C82 114(2) . . ?
O82 C81 C83 107(2) . . ?
C84 C81 C83 111(2) . . ?
C82 C81 C83 108(2) . . ?
O83 C85 C87 111(2) . . ?
O83 C85 C86 107(2) . . ?
C87 C85 C86 111(2) . . ?
O83 C85 C88 102(2) . . ?
C87 C85 C88 111(2) . . ?
C86 C85 C88 114(3) . . ?
O84 C89 C90 104.1(19) . . ?
O84 C89 C92 110(2) . . ?
C90 C89 C92 110(2) . . ?
O84 C89 C91 112(2) . . ?
C90 C89 C91 109(2) . . ?
C92 C89 C91 111(2) . . ?
C102 C101 C104 112(2) . . ?
C102 C101 O102 112(2) . . ?
C104 C101 O102 110.3(19) . . ?
C102 C101 C103 112(2) . . ?
C104 C101 C103 109(2) . . ?
O102 C101 C103 101.0(19) . . ?
O103 C105 C107 107(2) . . ?
O103 C105 C108 106(2) . . ?
C107 C105 C108 110(2) . . ?
O103 C105 C106 112.5(19) . . ?
C107 C105 C106 112(3) . . ?
C108 C105 C106 109(2) . . ?
C112 C109 C110 109(3) . . ?
C112 C109 O104 117(3) . . ?
C110 C109 O104 107(2) . . ?
C112 C109 C111 109(3) . . ?
C110 C109 C111 110(3) . . ?
O104 C109 C111 105(2) . . ?

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
O2 Si1 O1 U1 118.6(9) . . . . ?
O3 Si1 O1 U1 -113.6(8) . . . . ?
O4 Si1 O1 U1 -4.1(8) . . . . ?
Rb1 Si1 O1 U1 -169.5(13) . . . . ?
O2 Si1 O1 Rb1 -71.9(12) . . . . ?
O3 Si1 O1 Rb1 55.9(12) . . . . ?
O4 Si1 O1 Rb1 165.4(9) . . . . ?
U1 Si1 O1 Rb1 169.5(13) . . . . ?
O1 Si1 O2 C1 -27(3) . . . . ?
O3 Si1 O2 C1 -156(2) . . . . ?
O4 Si1 O2 C1 85(2) . . . . ?
U1 Si1 O2 C1 22(3) . . . . ?
Rb1 Si1 O2 C1 -58(2) . . . . ?
O1 Si1 O3 C5 -95.4(19) . . . . ?
O2 Si1 O3 C5 37(2) . . . . ?
O4 Si1 O3 C5 161.9(18) . . . . ?
U1 Si1 O3 C5 -141.0(17) . . . . ?
Rb1 Si1 O3 C5 -69.7(19) . . . . ?
O1 Si1 O4 C9 177.6(15) . . . . ?
O2 Si1 O4 C9 53.2(17) . . . . ?
O3 Si1 O4 C9 -67.9(16) . . . . ?
U1 Si1 O4 C9 174.3(17) . . . . ?
Rb1 Si1 O4 C9 -173.0(12) . . . . ?
O1 Si1 O4 U1 3.4(7) . . . . ?
O2 Si1 O4 U1 -121.1(7) . . . . ?
O3 Si1 O4 U1 117.8(7) . . . . ?
Rb1 Si1 O4 U1 12.7(8) . . . . ?
O23 Si2 O21 U1 -119.5(19) . . . . ?
O22 Si2 O21 U1 -1(2) . . . . ?
O24 Si2 O21 U1 109(2) . . . . ?
O23 Si2 O22 C21 -65(2) . . . . ?
O21 Si2 O22 C21 -175(2) . . . . ?
O24 Si2 O22 C21 68(2) . . . . ?
U1 Si2 O22 C21 -175(2) . . . . ?
O23 Si2 O22 U1 110.3(12) . . . . ?
O21 Si2 O22 U1 0.4(9) . . . . ?
O24 Si2 O22 U1 -116.5(9) . . . . ?
O21 Si2 O23 C25 -123(4) . . . . ?
O22 Si2 O23 C25 146(4) . . . . ?
O24 Si2 O23 C25 12(5) . . . . ?
U1 Si2 O23 C25 -146(4) . . . . ?
O23 Si2 O24 C29 -128(2) . . . . ?
O21 Si2 O24 C29 4(3) . . . . ?
O22 Si2 O24 C29 94(3) . . . . ?
U1 Si2 O24 C29 29(3) . . . . ?
O43 Si3 O42 C41 -28(2) . . . . ?
O41 Si3 O42 C41 96.7(19) . . . . ?
O44 Si3 O42 C41 -146.9(18) . . . . ?
O42 Si3 O43 C45 164(2) . . . . ?
O41 Si3 O43 C45 40(2) . . . . ?
O44 Si3 O43 C45 -81(2) . . . . ?
O43 Si3 O44 C49 -68(2) . . . . ?
O42 Si3 O44 C49 45(2) . . . . ?
O41 Si3 O44 C49 166.0(18) . . . . ?
O62 Si4 O63 C65 -90(4) . . . . ?
O61 Si4 O63 C65 33(4) . . . . ?
O64 Si4 O63 C65 152(4) . . . . ?
O62 Si4 O64 C69 -71(3) . . . . ?
O61 Si4 O64 C69 164(3) . . . . ?
O63 Si4 O64 C69 43(3) . . . . ?
O83 Si5 O81 Rb1 -120.5(7) . . . . ?
O82 Si5 O81 Rb1 117.4(6) . . . . ?
O84 Si5 O81 Rb1 -3.6(8) . . . . ?
O83 Si5 O82 C81 -156(2) . . . . ?
O81 Si5 O82 C81 -30(2) . . . . ?
O84 Si5 O82 C81 87(2) . . . . ?
Rb1 Si5 O82 C81 34(2) . . . . ?
O82 Si5 O83 C85 40(2) . . . . ?
O81 Si5 O83 C85 -84(2) . . . . ?
O84 Si5 O83 C85 160(2) . . . . ?
Rb1 Si5 O83 C85 -151.1(19) . . . . ?
O83 Si5 O84 C89 -54(2) . . . . ?
O82 Si5 O84 C89 63(2) . . . . ?
O81 Si5 O84 C89 -175.7(18) . . . . ?
Rb1 Si5 O84 C89 -180(2) . . . . ?
O83 Si5 O84 Rb1 126.1(8) . . . . ?
O82 Si5 O84 Rb1 -117.2(8) . . . . ?
O81 Si5 O84 Rb1 4.1(9) . . . . ?
O102 Si6 O101 U2 -29(3) . . . . ?
O104 Si6 O101 U2 96(3) . . . . ?
O103 Si6 O101 U2 -152(3) . . . . ?
Rb1 Si6 O101 U2 -138(3) . . . . ?
O102 Si6 O101 Rb1 109.1(8) . . . . ?
O104 Si6 O101 Rb1 -125.9(8) . . . . ?
O103 Si6 O101 Rb1 -14.2(8) . . . . ?
O104 Si6 O102 C101 -164.5(18) . . . . ?
O101 Si6 O102 C101 -35(2) . . . . ?
O103 Si6 O102 C101 84.7(19) . . . . ?
Rb1 Si6 O102 C101 25(2) . . . . ?
O102 Si6 O103 C105 62(2) . . . . ?
O104 Si6 O103 C105 -51(2) . . . . ?
O101 Si6 O103 C105 -171(2) . . . . ?
Rb1 Si6 O103 C105 175(2) . . . . ?
O102 Si6 O103 Rb1 -113.1(7) . . . . ?
O104 Si6 O103 Rb1 134.3(8) . . . . ?
O101 Si6 O103 Rb1 13.9(8) . . . . ?
O102 Si6 O104 C109 55(3) . . . . ?
O101 Si6 O104 C109 -76(2) . . . . ?
O103 Si6 O104 C109 171(2) . . . . ?
Rb1 Si6 O104 C109 -137(2) . . . . ?
Si1 O2 C1 C3 73(3) . . . . ?
Si1 O2 C1 C2 -48(3) . . . . ?
Si1 O2 C1 C4 -167.4(18) . . . . ?
Si1 O3 C5 C6 54(3) . . . . ?
Si1 O3 C5 C8 172.8(16) . . . . ?
Si1 O3 C5 C7 -69(2) . . . . ?
Si1 O4 C9 C12 44(2) . . . . ?
U1 O4 C9 C12 -144.5(17) . . . . ?
Si1 O4 C9 C11 164.4(16) . . . . ?
U1 O4 C9 C11 -24(2) . . . . ?
Si1 O4 C9 C10 -78(2) . . . . ?
U1 O4 C9 C10 94(2) . . . . ?
Si2 O22 C21 C24 -44(3) . . . . ?
U1 O22 C21 C24 144(2) . . . . ?
Si2 O22 C21 C23 95(2) . . . . ?
U1 O22 C21 C23 -76(3) . . . . ?
Si2 O22 C21 C22 -155.3(17) . . . . ?
U1 O22 C21 C22 33(3) . . . . ?
Si2 O23 C25 C28 70(6) . . . . ?
Si2 O23 C25 C26 -164(4) . . . . ?
Si2 O23 C25 C27 -41(6) . . . . ?
Si2 O24 C29 C32 -57(3) . . . . ?
Si2 O24 C29 C30 -173.3(19) . . . . ?
Si2 O24 C29 C31 72(3) . . . . ?
Si3 O42 C41 C44 81(3) . . . . ?
Si3 O42 C41 C43 -49(3) . . . . ?
Si3 O42 C41 C42 -162.3(17) . . . . ?
Si3 O43 C45 C48 53(3) . . . . ?
Si3 O43 C45 C46 -81(3) . . . . ?
Si3 O43 C45 C47 172.1(18) . . . . ?
Si3 O44 C49 C50 -92(2) . . . . ?
Si3 O44 C49 C52 148.6(18) . . . . ?
Si3 O44 C49 C51 27(3) . . . . ?
Si4 O63 C65 C67 -108(4) . . . . ?
Si4 O63 C65 C68 135(3) . . . . ?
Si4 O63 C65 C66 19(5) . . . . ?
Si4 O64 C69 C70 142(3) . . . . ?
Si4 O64 C69 C72 11(5) . . . . ?
Si4 O64 C69 C71 -99(4) . . . . ?
Si5 O82 C81 C84 -153(2) . . . . ?
Si5 O82 C81 C82 -29(3) . . . . ?
Si5 O82 C81 C83 88(2) . . . . ?
Si5 O83 C85 C87 -81(3) . . . . ?
Si5 O83 C85 C86 40(3) . . . . ?
Si5 O83 C85 C88 160.5(19) . . . . ?
Si5 O84 C89 C90 -174.6(16) . . . . ?
Rb1 O84 C89 C90 6(3) . . . . ?
Si5 O84 C89 C92 68(3) . . . . ?
Rb1 O84 C89 C92 -112.1(19) . . . . ?
Si5 O84 C89 C91 -57(3) . . . . ?
Rb1 O84 C89 C91 123.0(18) . . . . ?
Si6 O102 C101 C102 84(3) . . . . ?
Si6 O102 C101 C104 -42(3) . . . . ?
Si6 O102 C101 C103 -156.9(18) . . . . ?
Si6 O103 C105 C107 -145.2(18) . . . . ?
Rb1 O103 C105 C107 28(3) . . . . ?
Si6 O103 C105 C108 97(2) . . . . ?
Rb1 O103 C105 C108 -89(2) . . . . ?
Si6 O103 C105 C106 -21(3) . . . . ?
Rb1 O103 C105 C106 152.0(17) . . . . ?
Si6 O104 C109 C112 -52(4) . . . . ?
Si6 O104 C109 C110 -174(2) . . . . ?
Si6 O104 C109 C111 69(3) . . . . ?

_refine_diff_density_max         5.654
_refine_diff_density_min         -4.529
_refine_diff_density_rms         0.282



####################################################################### 
# 
# 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_nj599_2_twin1_hklf5_sq
_database_code_depnum_ccdc_archive 'CCDC 2154525'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;EPFL
Switzerland
;
_audit_update_record             
;
2022-02-24 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_audit_creation_date             2021-06-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'

# start Validation Reply Form
_vrf_PLAT412_nj599_2_twin1_hklf5_sq 
;
PROBLEM: Short Intra XH3 .. XHn     H42C     ..H52C     .       1.63 Ang.  
RESPONSE: Very likely, this problem stems from different orientations of 
          the ligands and subsequent disorder. Due to twinning effects,
		  any attempt to model it failed, unfortunately.
		  The RIGU and SIMU restraints have been applied to all the atoms.
		  So, this alert could be due to the disordered moieties in the structure.
;
_vrf_PLAT342_nj599_2_twin1_hklf5_sq 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0437 Ang.  
RESPONSE: Very likely, this problem stems from different orientations of 
          the ligands and subsequent disorder. Due to twinning effects,
		  any attempt to model it failed, unfortunately.
		  The RIGU and SIMU restraints have been applied to all the atoms.
		  So, this alert could be due to the disordered moieties in the structure.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H162 Na O25 Si6 U2, 1.25[C4 H10 O]'
_chemical_formula_sum            'C72 H162 Na O25 Si6 U2'
_chemical_formula_weight         2095.60
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H162 Na O25 Si6 U2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.8302(3)
_cell_length_b                   31.0949(4)
_cell_length_c                   14.0653(4)
_cell_angle_alpha                90
_cell_angle_beta                 118.148(3)
_cell_angle_gamma                90
_cell_volume                     5333.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    47479
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.2510
_cell_measurement_theta_min      3.4310
_shelx_estimated_absorpt_T_max   0.595
_shelx_estimated_absorpt_T_min   0.214
_exptl_absorpt_coefficient_mu    9.643
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.168
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2146
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0230
0 -1 0 0.0374
-1 0 0 0.1073
1 0 -1 0.0380
-1 0 1 0.0561
-1 0 -2 0.1188
1 0 2 0.1005
-1 -2 -1 0.1099
-1 2 2 0.0771

_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0091 0.9994 -0.0154 -0.0153 0.0180 0.0435
-0.0091 -0.9994 0.0154 0.0153 -0.0180 -0.0435
-1.0029 0.0168 0.0057 0.1193 0.0017 0.0414
0.9970 -0.0865 -1.0033 -0.0758 -0.1031 0.0160
-0.9970 0.0865 1.0033 0.0758 0.1031 -0.0160
-1.0147 -0.1227 -1.9895 0.2065 -0.2011 0.1561
1.0147 0.1227 1.9895 -0.2065 0.2011 -0.1561
-1.0269 -2.0518 -0.9611 0.1935 -0.1357 0.0117
-0.9729 2.1550 1.9701 0.0016 0.2405 0.0138

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29907
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.888
_diffrn_reflns_theta_min         3.564
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -82.00   1.00    2.50    --  -43.01 -39.00-130.00   34
  2  ω    -68.00  30.00   1.00    2.50    --  -43.01  39.00  24.00   98
  3  ω    -73.00 -23.00   1.00    2.50    --  -43.01 -39.00-130.00   50
  4  ω     18.00 117.00   1.00    2.50    --   43.01  39.00  24.00   99
  5  ω     58.00 129.00   1.00   10.00    --  103.80 -39.00-130.00   71
  6  ω    104.00 129.00   1.00   10.00    --  103.80  39.00  24.00   25
  7  ω     -1.00  24.00   1.00    2.50    --   34.00  86.00 133.17   25
  8  ω     -5.00  20.00   1.00    2.50    --   34.00  94.00  35.17   25
  9  ω     -1.00  24.00   1.00    2.50    --   34.00  86.00 -47.53   25
 10  ω      0.00  28.00   1.00    2.50    --   34.00  90.00   6.83   28
 11  ω      8.00  33.00   1.00    2.50    --   42.00  83.00  62.32   25
 12  ω     28.00  95.00   1.00    2.50    --   43.01-125.00  90.00   67
 13  ω    -29.00  31.00   1.00    2.50    --   43.01 -39.00-130.00   60
 14  ω      3.00  75.00   1.00    2.50    --   43.01  19.00 -60.00   72
 15  ω     93.00 122.00   1.00    2.50    --   43.01  19.00 -60.00   29
 16  ω     28.00  96.00   1.00    2.50    --   43.01-125.00-150.00   68
 17  ω     16.00  41.00   1.00    2.50    --   50.00  81.00  35.49   25
 18  ω     16.00  42.00   1.00    2.50    --   50.00  81.00 -48.66   26
 19  ω     16.00  41.00   1.00    2.50    --   50.00  81.00  77.30   25
 20  ω     16.00  41.00   1.00    2.50    --   50.00  82.00 122.17   25
 21  ω     16.00  41.00   1.00    2.50    --   50.00  82.00-141.62   25
 22  ω     16.00  41.00   1.00    2.50    --   50.00  82.00 173.55   25
 23  ω     16.00  41.00   1.00    2.50    --   50.00  82.00-105.65   25
 24  ω     27.00  97.00   1.00    2.50    --   58.00  71.00-154.09   70
 25  ω    104.00 129.00   1.00    2.50    --   62.00  71.00  -1.42   25
 26  ω     31.00  57.00   1.00    2.50    --   62.00  71.00  -1.42   26
 27  ω     31.00  69.00   1.00    2.50    --   62.00  69.00 -40.28   38
 28  ω     35.00  62.00   1.00    2.50    --   66.00  71.00 -84.66   27
 29  ω     39.00  67.00   1.00    2.50    --   70.00  71.00  93.76   28
 30  ω     40.00  66.00   1.00    2.50    --   70.00  69.00 120.36   26
 31  ω     39.00  70.00   1.00    2.50    --   70.00  71.00 153.93   31
 32  ω     39.00  65.00   1.00    2.50    --   70.00  69.00  15.25   26
 33  ω     39.00  66.00   1.00    2.50    --   70.00  71.00-115.87   27
 34  ω     40.00  65.00   1.00    2.50    --   70.00  69.00  57.32   25
 35  ω     43.00  76.00   1.00   10.00    --   74.00  69.00  76.76   33
 36  ω    112.00 141.00   1.00   10.00    --   78.00  68.00 -66.69   29
 37  ω     49.00  74.00   1.00   10.00    --   78.00  68.00 -66.69   25
 38  ω     47.00  89.00   1.00   10.00    --   78.00  70.00-150.82   42
 39  ω     47.00  74.00   1.00   10.00    --   78.00  69.00-176.49   27
 40  ω     51.00  77.00   1.00   10.00    --   82.00  70.00 -53.94   26
 41  ω     52.00  79.00   1.00   10.00    --   82.00  65.00  32.06   27
 42  ω     55.00  81.00   1.00   10.00    --   86.00  70.00 -46.58   26
 43  ω     57.00  82.00   1.00   10.00    --   86.00  66.00 124.05   25
 44  ω     56.00  90.00   1.00   10.00    --   86.00  66.00  58.49   34
 45  ω     57.00  84.00   1.00   10.00    --   86.00  61.00 103.27   27
 46  ω     59.00  86.00   1.00   10.00    --   90.00  70.00 144.23   27
 47  ω     62.00  88.00   1.00   10.00    --   90.00  58.00-141.91   26
 48  ω    117.00 144.00   1.00   10.00    --   90.00  66.00 177.68   27
 49  ω     59.00  85.00   1.00   10.00    --   90.00  70.00-128.15   26
 50  ω     61.00  86.00   1.00   10.00    --   90.00  66.00 177.68   25
 51  ω     65.00  92.00   1.00   10.00    --   94.00  63.00   9.47   27
 52  ω     63.00  89.00   1.00   10.00    --   94.00  70.00-103.45   26
 53  ω     66.00 167.00   1.00   10.00    --   94.00  67.00-117.60  101
 54  ω    112.00 168.00   1.00   10.00    --   94.00  71.00 -12.57   56
 55  ω     63.00 102.00   1.00   10.00    --   94.00  71.00 -12.57   39
 56  ω     63.00 152.00   1.00   10.00    --   94.00  69.00 -31.12   89
 57  ω    107.00 137.00   1.00   10.00    --   98.00  69.00  90.73   30
 58  ω     67.00  93.00   1.00   10.00    --   98.00  69.00  90.73   26
 59  ω     41.00  93.00   1.00   10.00    --  103.80 -94.00 -90.00   52
 60  ω     29.00 108.00   1.00   10.00    --  103.80-111.00  60.00   79
 61  ω     22.00 104.00   1.00   10.00    --  103.80 -94.00 150.00   82
 62  ω     22.00  70.00   1.00   10.00    --  103.80 -94.00-150.00   48
 63  ω     77.00 146.00   1.00   10.00    --  103.80  55.00 -74.03   69
 64  ω     60.00 108.00   1.00   10.00    --  103.80-111.00   0.00   48
 65  ω     75.00 152.00   1.00   10.00    --  103.80  61.00 150.00   77
 66  ω     76.00 152.00   1.00   10.00    --  103.80  61.00-150.00   76
 67  ω     75.00 176.00   1.00   10.00    --  103.80  61.00  60.00  101
 68  ω    118.00 156.00   1.00   10.00    --  103.80  66.00 110.51   38
 69  ω     74.00 102.00   1.00   10.00    --  103.80  66.00 110.51   28
 70  ω     75.00 144.00   1.00   10.00    --  103.80  61.00  30.00   69
 71  ω     28.00 108.00   1.00   10.00    --  103.80-111.00 -90.00   80
 72  ω     73.00 176.00   1.00   10.00    --  103.80  68.00 -65.30  103
 73  ω    127.00 172.00   1.00   10.00    --  103.80  61.00-180.00   45
 74  ω     76.00 120.00   1.00   10.00    --  103.80  61.00-180.00   44
 75  ω     22.00 107.00   1.00   10.00    --  103.80 -94.00  90.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1194851000
_diffrn_orient_matrix_UB_12      -0.0148629000
_diffrn_orient_matrix_UB_13      -0.0419295000
_diffrn_orient_matrix_UB_21      -0.0007840000
_diffrn_orient_matrix_UB_22      0.0195758000
_diffrn_orient_matrix_UB_23      0.1002652000
_diffrn_orient_matrix_UB_31      -0.0409037000
_diffrn_orient_matrix_UB_32      0.0429981000
_diffrn_orient_matrix_UB_33      -0.0602493000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                26324
_reflns_number_total             29907
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         2.665
_refine_diff_density_min         -1.980
_refine_diff_density_rms         0.205
_refine_ls_abs_structure_details 
;
 Flack x determined using 7738 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(7)
_refine_ls_extinction_coef       0.00084(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         29907
_refine_ls_number_restraints     1694
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0809
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1501P)²+19.9122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2189
_refine_ls_wR_factor_ref         0.2285
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.552(2)
 0.448(2)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C68-C65 = C66-C65 = C67-C65 = C62-C61 = C64-C61 = C63-C61 = C71-C69 = C70-C69
 = C72-C69 = C101-C103 = C101-C104 = C101-C102 = C110-C109 = C111-C109 = C112-
 C109 = C107-C105 = C108-C105 = C106-C105 = C87-C85 = C86-C85 = C88-C85 = C89-
 C90 = C91-C89 = C92-C89 = C83-C81 = C81-C84 = C82-C81 = C1-C3 = C1-C2 = C1-C4 =
  C5-C6 = C7-C5 = C8-C5 = C10-C9 = C11-C9 = C12-C9 = C49-C51 = C49-C52 = C49-
 C50 = C42-C41 = C41-C44 = C41-C43 = C47-C45 = C46-C45 = C48-C45 = C28-C25 =
 C27-C25 = C26-C25 = C29-C32 = C30-C29 = C29-C31 = C23-C21 = C24-C21 = C22-C21
 1.54 with sigma of 0.02
 O42-C41
 1.45 with sigma of 0.01
 Si3-O44 = Si3-O43 = Si3-O42
 1.6 with sigma of 0.02
 O44-C49
 1.45 with sigma of 0.01
 C50-C52 = C52-C51 = C51-C50
 2.5 with sigma of 0.01
 C23-C24 \\sim C24-C22 \\sim C22-C23
 with sigma of 0.02
 C88-C87 \\sim C87-C86 \\sim C86-C88
 with sigma of 0.02
 C112-C110 \\sim C110-C111 \\sim C111-C112
 with sigma of 0.02
 C66-C68 \\sim C68-C67 \\sim C67-C66
 with sigma of 0.02
 C91-C92 \\sim C92-C90 \\sim C90-C91
 with sigma of 0.02
 C26-C27 \\sim C27-C28 \\sim C28-C26
 with sigma of 0.02
 C46-C48 \\sim C48-C47 \\sim C47-C46
 with sigma of 0.02
 C83-C84 \\sim C84-C82 \\sim C82-C83
 with sigma of 0.02
 C30-C31 \\sim C31-C32 \\sim C32-C30
 with sigma of 0.02
 C71-C72 \\sim C72-C70 \\sim C70-C71
 with sigma of 0.02
 C51-C50 \\sim C50-C52 \\sim C52-C51
 with sigma of 0.02
 C103-C102 \\sim C102-C104 \\sim C104-C103
 with sigma of 0.02
 C12-C10 \\sim C10-C11 \\sim C11-C12
 with sigma of 0.02
 C106-C108 \\sim C108-C107 \\sim C107-C106
 with sigma of 0.02
 C4-C2 \\sim C2-C3 \\sim C3-C4
 with sigma of 0.02
 C43-C44 \\sim C44-C42 \\sim C42-C43
 with sigma of 0.02
 C8-C7 \\sim C7-C6 \\sim C6-C8
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Me refined with riding coordinates:
 C22(H22A,H22B,H22C)
6.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C),
 C72(H72A,H72B,H72C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,
 H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,
 H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C102(H10D,H10E,H10F),
 C103(H10G,H10H,H10I), C104(H10J,H10K,H10L), C106(H10M,H10N,H10O), C107(H10P,
 H10Q,H10R), C108(H10S,H10T,H10U), C110(H11D,H11E,H11F), C111(H11G,H11H,H11I),
 C112(H11J,H11K,H11L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.67726(7) 0.42895(3) 0.41454(8) 0.0695(3) Uani 1 1 d . . . . .
U2 U 0.61316(5) 0.54401(2) 0.37298(6) 0.0507(2) Uani 1 1 d . . . . .
Si1 Si 0.4484(8) 0.4506(3) 0.4184(9) 0.0844(15) Uani 1 1 d . U . . .
Si2 Si 0.8984(9) 0.3901(4) 0.6825(10) 0.109(2) Uani 1 1 d . U . . .
Si3 Si 0.6983(9) 0.3535(4) 0.2218(10) 0.1045(19) Uani 1 1 d D U . . .
Si4 Si 0.6304(5) 0.5941(2) 0.1365(6) 0.0622(11) Uani 1 1 d . U . . .
Si5 Si 0.8458(6) 0.6147(4) 0.5645(7) 0.0956(18) Uani 1 1 d . U . . .
Si6 Si 0.4265(6) 0.6353(2) 0.3567(7) 0.0714(12) Uani 1 1 d . U . . .
Na1 Na 0.6581(6) 0.6498(3) 0.3393(8) 0.063(2) Uani 1 1 d . . . . .
O1 O 0.7139(15) 0.4945(6) 0.3807(16) 0.072(5) Uani 1 1 d . . . . .
O2 O 0.5342(19) 0.4819(6) 0.4071(19) 0.0831(19) Uani 1 1 d . U . . .
O3 O 0.3214(19) 0.4538(7) 0.321(2) 0.0873(18) Uani 1 1 d . U . . .
O4 O 0.4391(19) 0.4513(6) 0.527(2) 0.0872(18) Uani 1 1 d . U . . .
O5 O 0.5078(18) 0.4035(6) 0.422(2) 0.0876(18) Uani 1 1 d . U . . .
O21 O 0.807(2) 0.4070(9) 0.564(2) 0.108(2) Uani 1 1 d . U . . .
O22 O 0.860(2) 0.4095(9) 0.769(2) 0.112(2) Uani 1 1 d . U . . .
O23 O 0.890(2) 0.3399(9) 0.688(2) 0.111(2) Uani 1 1 d . U . . .
O24 O 0.988(2) 0.4202(9) 0.717(2) 0.113(2) Uani 1 1 d . U . . .
O41 O 0.678(2) 0.3895(8) 0.291(2) 0.104(2) Uani 1 1 d . U . . .
O42 O 0.667(2) 0.3078(6) 0.253(2) 0.105(2) Uani 1 1 d D U . . .
O43 O 0.8282(18) 0.3465(8) 0.260(2) 0.106(2) Uani 1 1 d D U . . .
O44 O 0.6403(18) 0.3653(8) 0.0989(18) 0.108(2) Uani 1 1 d D U . . .
O61 O 0.6108(13) 0.5788(5) 0.2340(14) 0.0614(16) Uani 1 1 d . U . . .
O62 O 0.7354(13) 0.5727(5) 0.1333(15) 0.0644(15) Uani 1 1 d . U . . .
O63 O 0.5274(14) 0.5860(5) 0.0188(15) 0.0675(15) Uani 1 1 d . U . . .
O64 O 0.6599(13) 0.6459(5) 0.1610(14) 0.0634(15) Uani 1 1 d . U . . .
O81 O 0.7468(15) 0.5860(9) 0.4819(17) 0.095(2) Uani 1 1 d . U . . .
O82 O 0.9635(15) 0.5984(9) 0.5830(17) 0.096(2) Uani 1 1 d . U . . .
O83 O 0.8174(15) 0.6633(9) 0.5098(17) 0.098(2) Uani 1 1 d . U . . .
O84 O 0.8602(16) 0.6198(9) 0.6847(18) 0.099(2) Uani 1 1 d . U . . .
O101 O 0.4975(14) 0.5938(6) 0.3729(17) 0.0716(17) Uani 1 1 d . U . . .
O102 O 0.4880(15) 0.6738(6) 0.3206(17) 0.0740(16) Uani 1 1 d . U . . .
O103 O 0.4107(15) 0.6497(6) 0.4584(17) 0.0737(16) Uani 1 1 d . U . . .
O104 O 0.3005(15) 0.6314(6) 0.2539(17) 0.0732(16) Uani 1 1 d . U . . .
C1 C 0.270(2) 0.4582(8) 0.206(3) 0.090(2) Uani 1 1 d D U . . .
C2 C 0.333(3) 0.4907(9) 0.171(3) 0.093(3) Uani 1 1 d D U . . .
H2A H 0.332108 0.519178 0.201146 0.139 Uiso 1 1 calc R U . . .
H2B H 0.296695 0.492427 0.092494 0.139 Uiso 1 1 calc R U . . .
H2C H 0.408424 0.481026 0.198421 0.139 Uiso 1 1 calc R U . . .
C3 C 0.151(2) 0.4725(9) 0.165(3) 0.093(3) Uani 1 1 d D U . . .
H3A H 0.122574 0.460763 0.211844 0.140 Uiso 1 1 calc R U . . .
H3B H 0.106124 0.461999 0.091365 0.140 Uiso 1 1 calc R U . . .
H3C H 0.147541 0.504005 0.165646 0.140 Uiso 1 1 calc R U . . .
C4 C 0.279(3) 0.4131(8) 0.175(3) 0.094(3) Uani 1 1 d D U . . .
H4A H 0.352707 0.402053 0.221814 0.142 Uiso 1 1 calc R U . . .
H4B H 0.265626 0.412715 0.099629 0.142 Uiso 1 1 calc R U . . .
H4C H 0.224584 0.394875 0.181209 0.142 Uiso 1 1 calc R U . . .
C5 C 0.399(2) 0.4792(9) 0.584(2) 0.090(2) Uani 1 1 d D U . . .
C6 C 0.453(2) 0.5234(8) 0.603(3) 0.093(3) Uani 1 1 d D U . . .
H6A H 0.422612 0.539389 0.534913 0.140 Uiso 1 1 calc R U . . .
H6B H 0.532258 0.519947 0.631175 0.140 Uiso 1 1 calc R U . . .
H6C H 0.438890 0.539331 0.655364 0.140 Uiso 1 1 calc R U . . .
C7 C 0.273(2) 0.4804(10) 0.509(3) 0.093(3) Uani 1 1 d D U . . .
H7A H 0.238017 0.495609 0.545364 0.140 Uiso 1 1 calc R U . . .
H7B H 0.245039 0.450978 0.492291 0.140 Uiso 1 1 calc R U . . .
H7C H 0.257664 0.495461 0.441982 0.140 Uiso 1 1 calc R U . . .
C8 C 0.430(3) 0.4558(9) 0.692(2) 0.092(3) Uani 1 1 d D U . . .
H8A H 0.509512 0.456732 0.737706 0.138 Uiso 1 1 calc R U . . .
H8B H 0.405538 0.425795 0.677583 0.138 Uiso 1 1 calc R U . . .
H8C H 0.393905 0.470144 0.729029 0.138 Uiso 1 1 calc R U . . .
C9 C 0.485(2) 0.3591(9) 0.448(2) 0.090(2) Uani 1 1 d D U . . .
C10 C 0.363(2) 0.3570(10) 0.424(3) 0.093(3) Uani 1 1 d D U . . .
H10A H 0.341586 0.384489 0.442569 0.140 Uiso 1 1 calc R U . . .
H10B H 0.353533 0.333885 0.466062 0.140 Uiso 1 1 calc R U . . .
H10C H 0.315997 0.351288 0.346640 0.140 Uiso 1 1 calc R U . . .
C11 C 0.562(2) 0.3559(10) 0.571(2) 0.093(3) Uani 1 1 d D U . . .
H11A H 0.620520 0.377471 0.592464 0.140 Uiso 1 1 calc R U . . .
H11B H 0.595128 0.327101 0.588464 0.140 Uiso 1 1 calc R U . . .
H11C H 0.520451 0.360957 0.609963 0.140 Uiso 1 1 calc R U . . .
C12 C 0.510(3) 0.3279(10) 0.382(3) 0.094(3) Uani 1 1 d D U . . .
H12A H 0.469112 0.336072 0.305380 0.140 Uiso 1 1 calc R U . . .
H12B H 0.488167 0.298912 0.391184 0.140 Uiso 1 1 calc R U . . .
H12C H 0.588709 0.328348 0.404473 0.140 Uiso 1 1 calc R U . . .
C21 C 0.865(3) 0.3961(10) 0.860(3) 0.113(3) Uani 1 1 d D U . . .
C22 C 0.870(3) 0.4395(10) 0.914(3) 0.116(4) Uani 1 1 d D U . . .
H22A H 0.874369 0.434733 0.984268 0.173 Uiso 1 1 calc R U . . .
H22B H 0.935645 0.455344 0.922986 0.173 Uiso 1 1 calc R U . . .
H22C H 0.804617 0.456322 0.868184 0.173 Uiso 1 1 calc R U . . .
C23 C 0.776(3) 0.3678(11) 0.860(4) 0.116(4) Uani 1 1 d D U . . .
H23A H 0.706467 0.373870 0.795612 0.173 Uiso 1 1 calc R U . . .
H23B H 0.768902 0.373660 0.924650 0.173 Uiso 1 1 calc R U . . .
H23C H 0.795582 0.337488 0.859464 0.173 Uiso 1 1 calc R U . . .
C24 C 0.980(3) 0.3744(12) 0.933(3) 0.116(4) Uani 1 1 d D U . . .
H24A H 1.012580 0.364879 0.887787 0.174 Uiso 1 1 calc R U . . .
H24B H 0.970338 0.349598 0.970482 0.174 Uiso 1 1 calc R U . . .
H24C H 1.028993 0.395334 0.986010 0.174 Uiso 1 1 calc R U . . .
C25 C 0.923(2) 0.3031(13) 0.654(3) 0.112(3) Uani 1 1 d D U . . .
C26 C 0.809(2) 0.2839(14) 0.619(3) 0.115(4) Uani 1 1 d D U . . .
H26A H 0.808480 0.253666 0.598798 0.172 Uiso 1 1 calc R U . . .
H26B H 0.754415 0.299888 0.556207 0.172 Uiso 1 1 calc R U . . .
H26C H 0.790911 0.285928 0.677979 0.172 Uiso 1 1 calc R U . . .
C27 C 1.023(3) 0.2885(14) 0.752(3) 0.115(4) Uani 1 1 d D U . . .
H27A H 1.013585 0.293060 0.816104 0.173 Uiso 1 1 calc R U . . .
H27B H 1.086832 0.304917 0.759385 0.173 Uiso 1 1 calc R U . . .
H27C H 1.035322 0.257797 0.745483 0.173 Uiso 1 1 calc R U . . .
C28 C 0.941(3) 0.3144(14) 0.555(3) 0.113(3) Uani 1 1 d D U . . .
H28A H 0.973180 0.289654 0.537477 0.170 Uiso 1 1 calc R U . . .
H28B H 0.990507 0.339103 0.573242 0.170 Uiso 1 1 calc R U . . .
H28C H 0.870317 0.321573 0.493304 0.170 Uiso 1 1 calc R U . . .
C29 C 1.096(3) 0.4249(11) 0.754(3) 0.116(3) Uani 1 1 d D U . . .
C30 C 1.148(4) 0.3942(12) 0.850(3) 0.119(4) Uani 1 1 d D U . . .
H30A H 1.226739 0.391404 0.872476 0.179 Uiso 1 1 calc R U . . .
H30B H 1.113140 0.365951 0.828676 0.179 Uiso 1 1 calc R U . . .
H30C H 1.138329 0.405633 0.909445 0.179 Uiso 1 1 calc R U . . .
C31 C 1.106(4) 0.4709(10) 0.793(3) 0.119(4) Uani 1 1 d D U . . .
H31A H 1.132912 0.471079 0.871087 0.178 Uiso 1 1 calc R U . . .
H31B H 1.034566 0.484992 0.756698 0.178 Uiso 1 1 calc R U . . .
H31C H 1.158401 0.486489 0.776625 0.178 Uiso 1 1 calc R U . . .
C32 C 1.135(3) 0.4177(12) 0.673(3) 0.118(4) Uani 1 1 d D U . . .
H32A H 1.201101 0.399585 0.704397 0.177 Uiso 1 1 calc R U . . .
H32B H 1.153069 0.445456 0.651668 0.177 Uiso 1 1 calc R U . . .
H32C H 1.077815 0.403433 0.609157 0.177 Uiso 1 1 calc R U . . .
C41 C 0.675(2) 0.2637(8) 0.226(2) 0.106(2) Uani 1 1 d D U . . .
C42 C 0.559(2) 0.2474(12) 0.186(3) 0.108(3) Uani 1 1 d D U . . .
H42A H 0.533751 0.255082 0.237728 0.162 Uiso 1 1 calc R U . . .
H42B H 0.558388 0.216019 0.178223 0.162 Uiso 1 1 calc R U . . .
H42C H 0.511100 0.260391 0.115766 0.162 Uiso 1 1 calc R U . . .
C43 C 0.756(3) 0.2420(13) 0.329(3) 0.107(4) Uani 1 1 d D U . . .
H43A H 0.813326 0.262521 0.373541 0.161 Uiso 1 1 calc R U . . .
H43B H 0.789201 0.217388 0.311827 0.161 Uiso 1 1 calc R U . . .
H43C H 0.717711 0.232056 0.368401 0.161 Uiso 1 1 calc R U . . .
C44 C 0.709(3) 0.2605(13) 0.137(3) 0.108(3) Uani 1 1 d D U . . .
H44A H 0.697907 0.288347 0.100993 0.162 Uiso 1 1 calc R U . . .
H44B H 0.663796 0.238651 0.084492 0.162 Uiso 1 1 calc R U . . .
H44C H 0.786233 0.252298 0.168982 0.162 Uiso 1 1 calc R U . . .
C45 C 0.917(3) 0.3728(10) 0.274(3) 0.107(2) Uani 1 1 d D U . . .
C46 C 1.025(3) 0.3478(12) 0.338(3) 0.109(4) Uani 1 1 d D U . . .
H46A H 1.013803 0.324449 0.378778 0.164 Uiso 1 1 calc R U . . .
H46B H 1.081862 0.367360 0.388799 0.164 Uiso 1 1 calc R U . . .
H46C H 1.049211 0.335713 0.288510 0.164 Uiso 1 1 calc R U . . .
C47 C 0.907(3) 0.3838(12) 0.165(3) 0.109(3) Uani 1 1 d D U . . .
H47A H 0.941357 0.360909 0.142571 0.163 Uiso 1 1 calc R U . . .
H47B H 0.944794 0.411062 0.169527 0.163 Uiso 1 1 calc R U . . .
H47C H 0.829794 0.386362 0.111401 0.163 Uiso 1 1 calc R U . . .
C48 C 0.922(3) 0.4138(10) 0.334(3) 0.109(4) Uani 1 1 d D U . . .
H48A H 0.871203 0.434908 0.284193 0.163 Uiso 1 1 calc R U . . .
H48B H 0.997147 0.425333 0.366579 0.163 Uiso 1 1 calc R U . . .
H48C H 0.902653 0.407553 0.391220 0.163 Uiso 1 1 calc R U . . .
C49 C 0.529(2) 0.3688(10) 0.013(2) 0.111(2) Uani 1 1 d D U . . .
C50 C 0.486(3) 0.3537(11) -0.106(2) 0.114(4) Uani 1 1 d D U . . .
H50A H 0.411667 0.342105 -0.133053 0.171 Uiso 1 1 calc R U . . .
H50B H 0.534521 0.331260 -0.108087 0.171 Uiso 1 1 calc R U . . .
H50C H 0.484749 0.378103 -0.150116 0.171 Uiso 1 1 calc R U . . .
C51 C 0.482(3) 0.4139(8) 0.010(3) 0.114(4) Uani 1 1 d D U . . .
H51A H 0.487209 0.431305 -0.045151 0.172 Uiso 1 1 calc R U . . .
H51B H 0.523376 0.427619 0.080694 0.172 Uiso 1 1 calc R U . . .
H51C H 0.404626 0.411349 -0.006824 0.172 Uiso 1 1 calc R U . . .
C52 C 0.463(3) 0.3383(10) 0.056(3) 0.114(3) Uani 1 1 d D U . . .
H52A H 0.387909 0.334142 -0.001023 0.170 Uiso 1 1 calc R U . . .
H52B H 0.461914 0.352006 0.118564 0.170 Uiso 1 1 calc R U . . .
H52C H 0.500121 0.310415 0.078031 0.170 Uiso 1 1 calc R U . . .
C61 C 0.7561(17) 0.5336(7) 0.0968(19) 0.0672(18) Uani 1 1 d D U . . .
C62 C 0.704(2) 0.4991(8) 0.135(2) 0.071(3) Uani 1 1 d D U . . .
H62A H 0.754325 0.474580 0.163135 0.107 Uiso 1 1 calc R U . . .
H62B H 0.635081 0.489691 0.074040 0.107 Uiso 1 1 calc R U . . .
H62C H 0.690027 0.510867 0.191639 0.107 Uiso 1 1 calc R U . . .
C63 C 0.8786(18) 0.5268(9) 0.145(2) 0.071(3) Uani 1 1 d D U . . .
H63A H 0.909637 0.521225 0.222544 0.106 Uiso 1 1 calc R U . . .
H63B H 0.912674 0.552540 0.133697 0.106 Uiso 1 1 calc R U . . .
H63C H 0.892906 0.502077 0.110173 0.106 Uiso 1 1 calc R U . . .
C64 C 0.709(2) 0.5332(8) -0.0259(19) 0.070(3) Uani 1 1 d D U . . .
H64A H 0.718445 0.504479 -0.049226 0.106 Uiso 1 1 calc R U . . .
H64B H 0.747839 0.554370 -0.047041 0.106 Uiso 1 1 calc R U . . .
H64C H 0.630884 0.540360 -0.060007 0.106 Uiso 1 1 calc R U . . .
C65 C 0.409(2) 0.5862(7) -0.032(2) 0.0723(18) Uani 1 1 d D U . . .
C66 C 0.371(2) 0.5465(8) -0.101(2) 0.081(3) Uani 1 1 d D U . . .
H66A H 0.290422 0.544977 -0.135828 0.121 Uiso 1 1 calc R U . . .
H66B H 0.402115 0.520983 -0.056553 0.121 Uiso 1 1 calc R U . . .
H66C H 0.394190 0.547827 -0.157062 0.121 Uiso 1 1 calc R U . . .
C67 C 0.364(2) 0.6263(7) -0.104(2) 0.077(3) Uani 1 1 d D U . . .
H67A H 0.382266 0.624578 -0.163924 0.115 Uiso 1 1 calc R U . . .
H67B H 0.397853 0.652206 -0.061654 0.115 Uiso 1 1 calc R U . . .
H67C H 0.284650 0.627678 -0.133469 0.115 Uiso 1 1 calc R U . . .
C68 C 0.363(2) 0.5864(8) 0.047(2) 0.077(3) Uani 1 1 d D U . . .
H68A H 0.299540 0.567247 0.020611 0.116 Uiso 1 1 calc R U . . .
H68B H 0.340806 0.615705 0.053498 0.116 Uiso 1 1 calc R U . . .
H68C H 0.419551 0.576463 0.117561 0.116 Uiso 1 1 calc R U . . .
C69 C 0.7059(17) 0.6739(7) 0.1111(18) 0.0654(17) Uani 1 1 d D U . . .
C70 C 0.6726(19) 0.7195(7) 0.125(2) 0.068(3) Uani 1 1 d D U . . .
H70A H 0.709304 0.727091 0.201892 0.102 Uiso 1 1 calc R U . . .
H70B H 0.592939 0.720750 0.097213 0.102 Uiso 1 1 calc R U . . .
H70C H 0.694185 0.739903 0.085464 0.102 Uiso 1 1 calc R U . . .
C71 C 0.8312(16) 0.6696(8) 0.169(2) 0.067(3) Uani 1 1 d D U . . .
H71A H 0.862025 0.686367 0.131109 0.101 Uiso 1 1 calc R U . . .
H71B H 0.851242 0.639233 0.170831 0.101 Uiso 1 1 calc R U . . .
H71C H 0.860476 0.680255 0.243357 0.101 Uiso 1 1 calc R U . . .
C72 C 0.6618(18) 0.6636(8) -0.0097(17) 0.067(3) Uani 1 1 d D U . . .
H72A H 0.582838 0.657943 -0.042819 0.101 Uiso 1 1 calc R U . . .
H72B H 0.699485 0.638240 -0.017351 0.101 Uiso 1 1 calc R U . . .
H72C H 0.675007 0.688216 -0.045679 0.101 Uiso 1 1 calc R U . . .
C81 C 1.0013(19) 0.5839(10) 0.512(2) 0.097(2) Uani 1 1 d D U . . .
C82 C 0.953(2) 0.6086(11) 0.406(2) 0.097(3) Uani 1 1 d D U . . .
H82A H 0.910313 0.633147 0.410169 0.146 Uiso 1 1 calc R U . . .
H82B H 0.904372 0.589599 0.346995 0.146 Uiso 1 1 calc R U . . .
H82C H 1.011876 0.619045 0.392318 0.146 Uiso 1 1 calc R U . . .
C83 C 1.1273(18) 0.5910(11) 0.575(2) 0.098(3) Uani 1 1 d D U . . .
H83A H 1.163290 0.573145 0.543558 0.147 Uiso 1 1 calc R U . . .
H83B H 1.154134 0.583013 0.650696 0.147 Uiso 1 1 calc R U . . .
H83C H 1.143891 0.621365 0.570593 0.147 Uiso 1 1 calc R U . . .
C84 C 0.979(2) 0.5351(9) 0.496(2) 0.100(3) Uani 1 1 d D U . . .
H84A H 0.901122 0.529551 0.469446 0.150 Uiso 1 1 calc R U . . .
H84B H 1.021995 0.520269 0.564786 0.150 Uiso 1 1 calc R U . . .
H84C H 1.001229 0.524434 0.443186 0.150 Uiso 1 1 calc R U . . .
C85 C 0.8692(19) 0.7033(12) 0.568(2) 0.100(2) Uani 1 1 d D U . . .
C86 C 0.807(2) 0.7240(12) 0.621(2) 0.101(3) Uani 1 1 d D U . . .
H86A H 0.826527 0.754479 0.634778 0.152 Uiso 1 1 calc R U . . .
H86B H 0.826624 0.709487 0.690070 0.152 Uiso 1 1 calc R U . . .
H86C H 0.727908 0.721217 0.573937 0.152 Uiso 1 1 calc R U . . .
C87 C 0.862(2) 0.7305(12) 0.473(2) 0.103(3) Uani 1 1 d D U . . .
H87A H 0.825067 0.713900 0.405637 0.154 Uiso 1 1 calc R U . . .
H87B H 0.936536 0.737839 0.485713 0.154 Uiso 1 1 calc R U . . .
H87C H 0.821133 0.756919 0.466177 0.154 Uiso 1 1 calc R U . . .
C88 C 0.9920(19) 0.6953(13) 0.652(2) 0.102(3) Uani 1 1 d D U . . .
H88A H 1.033687 0.721967 0.663462 0.153 Uiso 1 1 calc R U . . .
H88B H 1.022769 0.672905 0.625364 0.153 Uiso 1 1 calc R U . . .
H88C H 0.996289 0.685978 0.720707 0.153 Uiso 1 1 calc R U . . .
C89 C 0.898(2) 0.5922(11) 0.780(3) 0.102(2) Uani 1 1 d D U . . .
C90 C 0.861(2) 0.6136(12) 0.850(3) 0.104(3) Uani 1 1 d D U . . .
H90A H 0.871980 0.644718 0.850202 0.156 Uiso 1 1 calc R U . . .
H90B H 0.902306 0.602592 0.924112 0.156 Uiso 1 1 calc R U . . .
H90C H 0.782398 0.607726 0.823668 0.156 Uiso 1 1 calc R U . . .
C91 C 1.0218(19) 0.5891(13) 0.826(3) 0.104(3) Uani 1 1 d D U . . .
H91A H 1.041099 0.591760 0.767344 0.156 Uiso 1 1 calc R U . . .
H91B H 1.047276 0.561321 0.861798 0.156 Uiso 1 1 calc R U . . .
H91C H 1.056842 0.612373 0.878004 0.156 Uiso 1 1 calc R U . . .
C92 C 0.843(2) 0.5487(11) 0.737(3) 0.107(3) Uani 1 1 d D U . . .
H92A H 0.763695 0.551958 0.704468 0.161 Uiso 1 1 calc R U . . .
H92B H 0.868733 0.527952 0.796038 0.161 Uiso 1 1 calc R U . . .
H92C H 0.862596 0.538343 0.681882 0.161 Uiso 1 1 calc R U . . .
C101 C 0.4444(19) 0.7131(8) 0.270(2) 0.0763(19) Uani 1 1 d D U . . .
C102 C 0.397(2) 0.7062(10) 0.148(2) 0.079(3) Uani 1 1 d D U . . .
H10D H 0.456546 0.701078 0.130537 0.118 Uiso 1 1 calc R U . . .
H10E H 0.355554 0.731800 0.109496 0.118 Uiso 1 1 calc R U . . .
H10F H 0.347601 0.681232 0.125814 0.118 Uiso 1 1 calc R U . . .
C103 C 0.536(2) 0.7469(9) 0.302(2) 0.079(3) Uani 1 1 d D U . . .
H10G H 0.566727 0.753025 0.379574 0.119 Uiso 1 1 calc R U . . .
H10H H 0.504988 0.773325 0.261124 0.119 Uiso 1 1 calc R U . . .
H10I H 0.593157 0.735808 0.287087 0.119 Uiso 1 1 calc R U . . .
C104 C 0.355(2) 0.7329(9) 0.292(2) 0.078(3) Uani 1 1 d D U . . .
H10J H 0.296691 0.711927 0.275067 0.117 Uiso 1 1 calc R U . . .
H10K H 0.325251 0.758582 0.247161 0.117 Uiso 1 1 calc R U . . .
H10L H 0.387465 0.741004 0.368356 0.117 Uiso 1 1 calc R U . . .
C105 C 0.4791(19) 0.6575(7) 0.567(2) 0.0763(19) Uani 1 1 d D U . . .
C106 C 0.588(2) 0.6329(8) 0.608(3) 0.080(3) Uani 1 1 d D U . . .
H10M H 0.576469 0.602735 0.620305 0.119 Uiso 1 1 calc R U . . .
H10N H 0.642711 0.645772 0.675420 0.119 Uiso 1 1 calc R U . . .
H10O H 0.613339 0.634480 0.553750 0.119 Uiso 1 1 calc R U . . .
C107 C 0.503(2) 0.7061(7) 0.582(3) 0.080(3) Uani 1 1 d D U . . .
H10P H 0.535702 0.715297 0.536690 0.120 Uiso 1 1 calc R U . . .
H10Q H 0.553736 0.712220 0.657550 0.120 Uiso 1 1 calc R U . . .
H10R H 0.434184 0.721823 0.560244 0.120 Uiso 1 1 calc R U . . .
C108 C 0.415(2) 0.6438(8) 0.624(3) 0.078(3) Uani 1 1 d D U . . .
H10S H 0.337019 0.648699 0.577012 0.117 Uiso 1 1 calc R U . . .
H10T H 0.439642 0.660547 0.690518 0.117 Uiso 1 1 calc R U . . .
H10U H 0.428123 0.613125 0.642107 0.117 Uiso 1 1 calc R U . . .
C109 C 0.199(2) 0.6158(7) 0.246(2) 0.0750(19) Uani 1 1 d D U . . .
C110 C 0.142(2) 0.6527(8) 0.268(2) 0.077(3) Uani 1 1 d D U . . .
H11D H 0.187101 0.662801 0.341596 0.116 Uiso 1 1 calc R U . . .
H11E H 0.070653 0.643184 0.258054 0.116 Uiso 1 1 calc R U . . .
H11F H 0.131956 0.676112 0.217053 0.116 Uiso 1 1 calc R U . . .
C111 C 0.224(2) 0.5794(8) 0.326(2) 0.076(3) Uani 1 1 d D U . . .
H11G H 0.264347 0.556669 0.311503 0.114 Uiso 1 1 calc R U . . .
H11H H 0.155792 0.567769 0.320187 0.114 Uiso 1 1 calc R U . . .
H11I H 0.269517 0.590429 0.399665 0.114 Uiso 1 1 calc R U . . .
C112 C 0.138(2) 0.5988(8) 0.131(2) 0.079(3) Uani 1 1 d D U . . .
H11J H 0.181775 0.604266 0.094330 0.119 Uiso 1 1 calc R U . . .
H11K H 0.067240 0.613476 0.092875 0.119 Uiso 1 1 calc R U . . .
H11L H 0.126153 0.567844 0.132845 0.119 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 U2 3.6659(10) . ?
U1 Si1 3.262(9) . ?
U1 O1 2.205(17) . ?
U1 O2 2.54(2) . ?
U1 O5 2.52(2) . ?
U1 O21 2.13(3) . ?
U1 O41 2.13(3) . ?
U2 Na1 3.421(9) . ?
U2 O1 2.046(17) . ?
U2 O2 2.377(19) . ?
U2 O61 2.220(17) . ?
U2 O81 2.19(2) . ?
U2 O101 2.226(17) . ?
Si1 O2 1.60(2) . ?
Si1 O3 1.64(3) . ?
Si1 O4 1.59(2) . ?
Si1 O5 1.67(2) . ?
Si2 O21 1.63(3) . ?
Si2 O22 1.65(3) . ?
Si2 O23 1.57(3) . ?
Si2 O24 1.45(3) . ?
Si3 O41 1.59(3) . ?
Si3 O42 1.61(2) . ?
Si3 O43 1.63(2) . ?
Si3 O44 1.57(2) . ?
Si4 Na1 3.203(12) . ?
Si4 O61 1.592(18) . ?
Si4 O62 1.616(17) . ?
Si4 O63 1.614(19) . ?
Si4 O64 1.659(17) . ?
Si5 Na1 3.195(13) . ?
Si5 O81 1.59(2) . ?
Si5 O82 1.60(2) . ?
Si5 O83 1.66(3) . ?
Si5 O84 1.61(2) . ?
Si6 Na1 3.356(11) . ?
Si6 O101 1.574(19) . ?
Si6 O102 1.68(2) . ?
Si6 O103 1.61(2) . ?
Si6 O104 1.66(2) . ?
Na1 O61 2.565(19) . ?
Na1 O64 2.52(2) . ?
Na1 O81 2.67(3) . ?
Na1 O83 2.41(2) . ?
Na1 O102 2.362(19) . ?
O3 C1 1.43(4) . ?
O4 C5 1.46(4) . ?
O5 C9 1.50(4) . ?
O22 C21 1.32(5) . ?
O23 C25 1.40(5) . ?
O24 C29 1.34(5) . ?
O42 C41 1.441(16) . ?
O43 C45 1.41(4) . ?
O44 C49 1.447(16) . ?
O62 C61 1.40(3) . ?
O63 C65 1.44(3) . ?
O64 C69 1.44(3) . ?
O82 C81 1.40(4) . ?
O83 C85 1.47(4) . ?
O84 C89 1.46(4) . ?
O102 C101 1.40(3) . ?
O103 C105 1.39(4) . ?
O104 C109 1.44(3) . ?
C1 C2 1.56(3) . ?
C1 C3 1.53(3) . ?
C1 C4 1.50(3) . ?
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 1.53(3) . ?
C5 C7 1.55(3) . ?
C5 C8 1.56(3) . ?
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 1.56(3) . ?
C9 C11 1.55(3) . ?
C9 C12 1.50(3) . ?
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 1.54(3) . ?
C21 C23 1.51(3) . ?
C21 C24 1.58(3) . ?
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 1.53(3) . ?
C25 C27 1.49(3) . ?
C25 C28 1.56(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.53(3) . ?
C29 C31 1.52(3) . ?
C29 C32 1.49(3) . ?
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 1.51(3) . ?
C41 C43 1.51(3) . ?
C41 C44 1.52(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 1.55(3) . ?
C45 C47 1.52(3) . ?
C45 C48 1.51(3) . ?
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 1.55(3) . ?
C49 C51 1.54(3) . ?
C49 C52 1.62(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 1.52(2) . ?
C61 C63 1.51(2) . ?
C61 C64 1.53(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 C66 1.51(3) . ?
C65 C67 1.54(3) . ?
C65 C68 1.52(3) . ?
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 1.53(2) . ?
C69 C71 1.54(2) . ?
C69 C72 1.54(3) . ?
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 1.52(3) . ?
C81 C83 1.55(3) . ?
C81 C84 1.54(3) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.53(3) . ?
C85 C87 1.55(3) . ?
C85 C88 1.57(3) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.48(3) . ?
C89 C91 1.51(3) . ?
C89 C92 1.53(3) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C101 C102 1.54(3) . ?
C101 C103 1.54(3) . ?
C101 C104 1.53(3) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 C106 1.54(3) . ?
C105 C107 1.54(3) . ?
C105 C108 1.51(3) . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C109 C110 1.50(3) . ?
C109 C111 1.52(3) . ?
C109 C112 1.52(3) . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C112 H11L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 U1 U2 68.74(15) . . ?
O1 U1 U2 29.2(5) . . ?
O1 U1 Si1 97.9(5) . . ?
O1 U1 O2 69.3(7) . . ?
O1 U1 O5 127.7(6) . . ?
O2 U1 U2 40.1(4) . . ?
O2 U1 Si1 28.7(5) . . ?
O5 U1 U2 98.8(5) . . ?
O5 U1 Si1 30.2(5) . . ?
O5 U1 O2 58.9(7) . . ?
O21 U1 U2 119.8(8) . . ?
O21 U1 Si1 115.1(7) . . ?
O21 U1 O1 109.6(9) . . ?
O21 U1 O2 121.9(9) . . ?
O21 U1 O5 103.2(9) . . ?
O41 U1 U2 121.8(7) . . ?
O41 U1 Si1 120.8(7) . . ?
O41 U1 O1 105.4(9) . . ?
O41 U1 O2 130.2(9) . . ?
O41 U1 O5 102.5(9) . . ?
O41 U1 O21 106.9(10) . . ?
Na1 U2 U1 156.10(14) . . ?
O1 U2 U1 31.7(5) . . ?
O1 U2 Na1 124.6(5) . . ?
O1 U2 O2 75.2(7) . . ?
O1 U2 O61 98.0(6) . . ?
O1 U2 O81 94.7(9) . . ?
O1 U2 O101 174.5(7) . . ?
O2 U2 U1 43.5(5) . . ?
O2 U2 Na1 160.1(5) . . ?
O61 U2 U1 121.2(4) . . ?
O61 U2 Na1 48.6(5) . . ?
O61 U2 O2 139.1(7) . . ?
O61 U2 O101 87.1(7) . . ?
O81 U2 U1 114.1(7) . . ?
O81 U2 Na1 51.4(7) . . ?
O81 U2 O2 131.3(9) . . ?
O81 U2 O61 89.0(7) . . ?
O81 U2 O101 87.5(8) . . ?
O101 U2 U1 143.0(5) . . ?
O101 U2 Na1 60.6(5) . . ?
O101 U2 O2 99.6(7) . . ?
O2 Si1 U1 49.6(8) . . ?
O2 Si1 O3 115.5(13) . . ?
O2 Si1 O5 99.1(11) . . ?
O3 Si1 U1 131.4(9) . . ?
O3 Si1 O5 113.2(13) . . ?
O4 Si1 U1 122.4(9) . . ?
O4 Si1 O2 119.2(13) . . ?
O4 Si1 O3 105.2(12) . . ?
O4 Si1 O5 104.1(12) . . ?
O5 Si1 U1 49.5(7) . . ?
O21 Si2 O22 105.9(15) . . ?
O23 Si2 O21 109.3(16) . . ?
O23 Si2 O22 105.6(16) . . ?
O24 Si2 O21 105.1(17) . . ?
O24 Si2 O22 92.1(16) . . ?
O24 Si2 O23 134.6(17) . . ?
O41 Si3 O42 107.8(14) . . ?
O41 Si3 O43 112.0(15) . . ?
O42 Si3 O43 101.0(14) . . ?
O44 Si3 O41 111.4(15) . . ?
O44 Si3 O42 116.3(16) . . ?
O44 Si3 O43 107.9(15) . . ?
O61 Si4 Na1 52.5(6) . . ?
O61 Si4 O62 114.9(9) . . ?
O61 Si4 O63 114.3(9) . . ?
O61 Si4 O64 103.7(9) . . ?
O62 Si4 Na1 121.0(7) . . ?
O62 Si4 O64 105.6(9) . . ?
O63 Si4 Na1 132.4(7) . . ?
O63 Si4 O62 106.1(10) . . ?
O63 Si4 O64 112.1(9) . . ?
O64 Si4 Na1 51.3(7) . . ?
O81 Si5 Na1 56.6(10) . . ?
O81 Si5 O82 113.6(14) . . ?
O81 Si5 O83 103.9(13) . . ?
O81 Si5 O84 117.4(12) . . ?
O82 Si5 Na1 123.8(9) . . ?
O82 Si5 O83 111.2(13) . . ?
O82 Si5 O84 104.3(12) . . ?
O83 Si5 Na1 47.5(7) . . ?
O84 Si5 Na1 130.2(10) . . ?
O84 Si5 O83 106.4(14) . . ?
O101 Si6 Na1 64.4(7) . . ?
O101 Si6 O102 105.0(10) . . ?
O101 Si6 O103 115.9(11) . . ?
O101 Si6 O104 113.0(11) . . ?
O102 Si6 Na1 41.0(6) . . ?
O103 Si6 Na1 124.2(8) . . ?
O103 Si6 O102 111.9(10) . . ?
O103 Si6 O104 105.6(10) . . ?
O104 Si6 Na1 126.2(8) . . ?
O104 Si6 O102 105.1(11) . . ?
Si4 Na1 U2 69.5(2) . . ?
Si4 Na1 Si6 106.0(3) . . ?
Si5 Na1 U2 69.5(3) . . ?
Si5 Na1 Si4 113.5(4) . . ?
Si5 Na1 Si6 103.8(4) . . ?
Si6 Na1 U2 67.6(2) . . ?
O61 Na1 U2 40.5(4) . . ?
O61 Na1 Si4 29.5(4) . . ?
O61 Na1 Si5 98.3(5) . . ?
O61 Na1 Si6 86.3(4) . . ?
O61 Na1 O81 72.3(7) . . ?
O64 Na1 U2 100.3(5) . . ?
O64 Na1 Si4 30.9(4) . . ?
O64 Na1 Si5 125.8(5) . . ?
O64 Na1 Si6 121.6(5) . . ?
O64 Na1 O61 60.3(6) . . ?
O64 Na1 O81 119.6(7) . . ?
O81 Na1 U2 39.8(5) . . ?
O81 Na1 Si4 95.0(6) . . ?
O81 Na1 Si5 29.7(5) . . ?
O81 Na1 Si6 87.8(5) . . ?
O83 Na1 U2 99.8(7) . . ?
O83 Na1 Si4 130.5(7) . . ?
O83 Na1 Si5 30.5(7) . . ?
O83 Na1 Si6 114.0(6) . . ?
O83 Na1 O61 126.1(9) . . ?
O83 Na1 O64 124.4(7) . . ?
O83 Na1 O81 60.1(8) . . ?
O102 Na1 U2 94.8(5) . . ?
O102 Na1 Si4 112.2(6) . . ?
O102 Na1 Si5 121.3(7) . . ?
O102 Na1 Si6 27.9(5) . . ?
O102 Na1 O61 103.8(6) . . ?
O102 Na1 O64 112.4(7) . . ?
O102 Na1 O81 113.6(7) . . ?
O102 Na1 O83 116.8(8) . . ?
U2 O1 U1 119.1(8) . . ?
U2 O2 U1 96.4(7) . . ?
Si1 O2 U1 101.7(10) . . ?
Si1 O2 U2 161.3(13) . . ?
C1 O3 Si1 135.9(18) . . ?
C5 O4 Si1 139.3(18) . . ?
Si1 O5 U1 100.2(9) . . ?
C9 O5 U1 127.3(15) . . ?
C9 O5 Si1 131.0(17) . . ?
Si2 O21 U1 174.4(16) . . ?
C21 O22 Si2 135(2) . . ?
C25 O23 Si2 139(2) . . ?
C29 O24 Si2 146(3) . . ?
Si3 O41 U1 166.9(17) . . ?
C41 O42 Si3 135(2) . . ?
C45 O43 Si3 136(2) . . ?
C49 O44 Si3 137(2) . . ?
U2 O61 Na1 91.0(6) . . ?
Si4 O61 U2 165.2(10) . . ?
Si4 O61 Na1 98.0(8) . . ?
C61 O62 Si4 135.1(14) . . ?
C65 O63 Si4 138.9(17) . . ?
Si4 O64 Na1 97.8(8) . . ?
C69 O64 Si4 127.4(14) . . ?
C69 O64 Na1 132.0(13) . . ?
U2 O81 Na1 88.9(7) . . ?
Si5 O81 U2 177.5(17) . . ?
Si5 O81 Na1 93.7(13) . . ?
C81 O82 Si5 132.5(17) . . ?
Si5 O83 Na1 102.0(11) . . ?
C85 O83 Si5 124.5(18) . . ?
C85 O83 Na1 132.5(19) . . ?
C89 O84 Si5 135(2) . . ?
Si6 O101 U2 166.1(12) . . ?
Si6 O102 Na1 111.1(9) . . ?
C101 O102 Si6 128.2(15) . . ?
C101 O102 Na1 120.1(14) . . ?
C105 O103 Si6 136.0(15) . . ?
C109 O104 Si6 132.5(17) . . ?
O3 C1 C2 111(3) . . ?
O3 C1 C3 110(3) . . ?
O3 C1 C4 100(3) . . ?
C3 C1 C2 111(2) . . ?
C4 C1 C2 112(2) . . ?
C4 C1 C3 113(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 C6 111(2) . . ?
O4 C5 C7 104(2) . . ?
O4 C5 C8 105(2) . . ?
C6 C5 C7 113(2) . . ?
C6 C5 C8 111(2) . . ?
C7 C5 C8 112(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 C10 108(2) . . ?
O5 C9 C11 103(2) . . ?
C11 C9 C10 111(2) . . ?
C12 C9 O5 108(2) . . ?
C12 C9 C10 112(2) . . ?
C12 C9 C11 115(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O22 C21 C22 100(3) . . ?
O22 C21 C23 121(3) . . ?
O22 C21 C24 110(3) . . ?
C22 C21 C24 105(2) . . ?
C23 C21 C22 111(3) . . ?
C23 C21 C24 109(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 89(3) . . ?
O23 C25 C27 104(3) . . ?
O23 C25 C28 110(3) . . ?
C26 C25 C28 112(2) . . ?
C27 C25 C26 123(2) . . ?
C27 C25 C28 115(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C30 104(3) . . ?
O24 C29 C31 98(3) . . ?
O24 C29 C32 116(3) . . ?
C31 C29 C30 110(2) . . ?
C32 C29 C30 113(2) . . ?
C32 C29 C31 114(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C42 102(2) . . ?
O42 C41 C43 106(3) . . ?
O42 C41 C44 112(3) . . ?
C42 C41 C44 111(2) . . ?
C43 C41 C42 112(2) . . ?
C43 C41 C44 112(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C46 109(3) . . ?
O43 C45 C47 110(3) . . ?
O43 C45 C48 112(3) . . ?
C47 C45 C46 108(2) . . ?
C48 C45 C46 108(2) . . ?
C48 C45 C47 110(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C50 126(3) . . ?
O44 C49 C51 111(3) . . ?
O44 C49 C52 102(3) . . ?
C50 C49 C52 103.3(17) . . ?
C51 C49 C50 107.9(18) . . ?
C51 C49 C52 103.6(17) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O62 C61 C62 105.8(18) . . ?
O62 C61 C63 109.7(19) . . ?
O62 C61 C64 111.8(19) . . ?
C62 C61 C64 112(2) . . ?
C63 C61 C62 111(2) . . ?
C63 C61 C64 107(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C66 106.9(19) . . ?
O63 C65 C67 109.9(19) . . ?
O63 C65 C68 114(2) . . ?
C66 C65 C67 109.1(18) . . ?
C66 C65 C68 109.5(18) . . ?
C68 C65 C67 107.6(18) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O64 C69 C70 105.5(18) . . ?
O64 C69 C71 109.4(18) . . ?
O64 C69 C72 112.0(18) . . ?
C70 C69 C71 110.2(17) . . ?
C70 C69 C72 110.3(17) . . ?
C71 C69 C72 109.2(17) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O82 C81 C82 113(3) . . ?
O82 C81 C83 104(2) . . ?
O82 C81 C84 108(2) . . ?
C82 C81 C83 110(2) . . ?
C82 C81 C84 113(2) . . ?
C84 C81 C83 108(2) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O83 C85 C86 113(2) . . ?
O83 C85 C87 100(2) . . ?
O83 C85 C88 111(3) . . ?
C86 C85 C87 112(2) . . ?
C86 C85 C88 111(2) . . ?
C87 C85 C88 110.1(19) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O84 C89 C90 105(3) . . ?
O84 C89 C91 106(3) . . ?
O84 C89 C92 105(2) . . ?
C90 C89 C91 115(2) . . ?
C90 C89 C92 113(2) . . ?
C91 C89 C92 111(2) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O102 C101 C102 108(2) . . ?
O102 C101 C103 110(2) . . ?
O102 C101 C104 116(2) . . ?
C102 C101 C103 106.7(19) . . ?
C104 C101 C102 108.7(19) . . ?
C104 C101 C103 106.8(18) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C101 C104 H10J 109.5 . . ?
C101 C104 H10K 109.5 . . ?
C101 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
O103 C105 C106 111(2) . . ?
O103 C105 C107 108(2) . . ?
O103 C105 C108 106(2) . . ?
C106 C105 C107 109.3(19) . . ?
C108 C105 C106 112(2) . . ?
C108 C105 C107 110.3(19) . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C105 C107 H10P 109.5 . . ?
C105 C107 H10Q 109.5 . . ?
C105 C107 H10R 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C105 C108 H10S 109.5 . . ?
C105 C108 H10T 109.5 . . ?
C105 C108 H10U 109.5 . . ?
H10S C108 H10T 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
O104 C109 C110 108(2) . . ?
O104 C109 C111 108(2) . . ?
O104 C109 C112 103(2) . . ?
C110 C109 C111 112.2(18) . . ?
C110 C109 C112 113.7(19) . . ?
C112 C109 C111 110.6(18) . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11H 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C109 C112 H11J 109.5 . . ?
C109 C112 H11K 109.5 . . ?
C109 C112 H11L 109.5 . . ?
H11J C112 H11K 109.5 . . ?
H11J C112 H11L 109.5 . . ?
H11K C112 H11L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 Si1 O2 U2 166(5) . . . . ?
U1 Si1 O3 C1 -17(3) . . . . ?
U1 Si1 O4 C5 130(3) . . . . ?
U1 Si1 O5 C9 167(3) . . . . ?
U1 O5 C9 C10 -170.5(17) . . . . ?
U1 O5 C9 C11 72(2) . . . . ?
U1 O5 C9 C12 -49(3) . . . . ?
Si1 O3 C1 C2 -41(3) . . . . ?
Si1 O3 C1 C3 -163(2) . . . . ?
Si1 O3 C1 C4 78(3) . . . . ?
Si1 O4 C5 C6 -56(4) . . . . ?
Si1 O4 C5 C7 66(3) . . . . ?
Si1 O4 C5 C8 -176(2) . . . . ?
Si1 O5 C9 C10 26(3) . . . . ?
Si1 O5 C9 C11 -91(3) . . . . ?
Si1 O5 C9 C12 147(2) . . . . ?
Si2 O22 C21 C22 152(3) . . . . ?
Si2 O22 C21 C23 -86(4) . . . . ?
Si2 O22 C21 C24 42(4) . . . . ?
Si2 O23 C25 C26 -137(3) . . . . ?
Si2 O23 C25 C27 99(4) . . . . ?
Si2 O23 C25 C28 -24(4) . . . . ?
Si2 O24 C29 C30 -51(5) . . . . ?
Si2 O24 C29 C31 -165(4) . . . . ?
Si2 O24 C29 C32 73(5) . . . . ?
Si3 O42 C41 C42 -127(3) . . . . ?
Si3 O42 C41 C43 115(3) . . . . ?
Si3 O42 C41 C44 -9(4) . . . . ?
Si3 O43 C45 C46 167(3) . . . . ?
Si3 O43 C45 C47 -76(4) . . . . ?
Si3 O43 C45 C48 46(4) . . . . ?
Si3 O44 C49 C50 -139(3) . . . . ?
Si3 O44 C49 C51 87(4) . . . . ?
Si3 O44 C49 C52 -23(4) . . . . ?
Si4 O62 C61 C62 -44(3) . . . . ?
Si4 O62 C61 C63 -163.4(19) . . . . ?
Si4 O62 C61 C64 78(3) . . . . ?
Si4 O63 C65 C66 -135(2) . . . . ?
Si4 O63 C65 C67 107(2) . . . . ?
Si4 O63 C65 C68 -14(3) . . . . ?
Si4 O64 C69 C70 157.0(15) . . . . ?
Si4 O64 C69 C71 -84(2) . . . . ?
Si4 O64 C69 C72 37(2) . . . . ?
Si5 O82 C81 C82 38(4) . . . . ?
Si5 O82 C81 C83 158(2) . . . . ?
Si5 O82 C81 C84 -87(3) . . . . ?
Si5 O83 C85 C86 -90(3) . . . . ?
Si5 O83 C85 C87 150.8(18) . . . . ?
Si5 O83 C85 C88 35(3) . . . . ?
Si5 O84 C89 C90 -164.8(19) . . . . ?
Si5 O84 C89 C91 73(3) . . . . ?
Si5 O84 C89 C92 -45(3) . . . . ?
Si6 O102 C101 C102 -93(2) . . . . ?
Si6 O102 C101 C103 150.8(18) . . . . ?
Si6 O102 C101 C104 29(3) . . . . ?
Si6 O103 C105 C106 -25(3) . . . . ?
Si6 O103 C105 C107 95(2) . . . . ?
Si6 O103 C105 C108 -147(2) . . . . ?
Si6 O104 C109 C110 89(2) . . . . ?
Si6 O104 C109 C111 -33(3) . . . . ?
Si6 O104 C109 C112 -150.0(18) . . . . ?
Na1 Si4 O61 U2 -127(4) . . . . ?
Na1 Si4 O62 C61 141.3(19) . . . . ?
Na1 Si4 O63 C65 -26(3) . . . . ?
Na1 Si4 O64 C69 163(2) . . . . ?
Na1 Si5 O82 C81 -21(3) . . . . ?
Na1 Si5 O83 C85 170(2) . . . . ?
Na1 Si5 O84 C89 142(2) . . . . ?
Na1 Si6 O101 U2 -24(5) . . . . ?
Na1 Si6 O102 C101 170(3) . . . . ?
Na1 Si6 O103 C105 -23(3) . . . . ?
Na1 Si6 O104 C109 163.4(16) . . . . ?
Na1 O64 C69 C70 -46(2) . . . . ?
Na1 O64 C69 C71 72(2) . . . . ?
Na1 O64 C69 C72 -166.2(13) . . . . ?
Na1 O83 C85 C86 76(3) . . . . ?
Na1 O83 C85 C87 -43(3) . . . . ?
Na1 O83 C85 C88 -158.9(17) . . . . ?
Na1 O102 C101 C102 77(2) . . . . ?
Na1 O102 C101 C103 -39(2) . . . . ?
Na1 O102 C101 C104 -161.3(16) . . . . ?
O2 Si1 O3 C1 40(3) . . . . ?
O2 Si1 O4 C5 71(3) . . . . ?
O2 Si1 O5 U1 2.5(13) . . . . ?
O2 Si1 O5 C9 169(3) . . . . ?
O3 Si1 O2 U1 -123.8(12) . . . . ?
O3 Si1 O2 U2 42(5) . . . . ?
O3 Si1 O4 C5 -60(3) . . . . ?
O3 Si1 O5 U1 125.4(11) . . . . ?
O3 Si1 O5 C9 -68(3) . . . . ?
O4 Si1 O2 U1 109.4(12) . . . . ?
O4 Si1 O2 U2 -85(5) . . . . ?
O4 Si1 O3 C1 174(2) . . . . ?
O4 Si1 O5 U1 -120.8(11) . . . . ?
O4 Si1 O5 C9 46(3) . . . . ?
O5 Si1 O2 U1 -2.5(13) . . . . ?
O5 Si1 O2 U2 163(4) . . . . ?
O5 Si1 O3 C1 -73(3) . . . . ?
O5 Si1 O4 C5 -180(3) . . . . ?
O21 Si2 O22 C21 146(3) . . . . ?
O21 Si2 O23 C25 79(4) . . . . ?
O21 Si2 O24 C29 -127(5) . . . . ?
O22 Si2 O23 C25 -167(3) . . . . ?
O22 Si2 O24 C29 126(5) . . . . ?
O23 Si2 O22 C21 30(4) . . . . ?
O23 Si2 O24 C29 12(6) . . . . ?
O24 Si2 O22 C21 -108(4) . . . . ?
O24 Si2 O23 C25 -58(5) . . . . ?
O41 Si3 O42 C41 -174(3) . . . . ?
O41 Si3 O43 C45 -55(4) . . . . ?
O41 Si3 O44 C49 -69(3) . . . . ?
O42 Si3 O41 U1 57(8) . . . . ?
O42 Si3 O43 C45 -169(3) . . . . ?
O42 Si3 O44 C49 55(4) . . . . ?
O43 Si3 O41 U1 -53(8) . . . . ?
O43 Si3 O42 C41 -56(3) . . . . ?
O43 Si3 O44 C49 168(3) . . . . ?
O44 Si3 O41 U1 -174(7) . . . . ?
O44 Si3 O42 C41 60(3) . . . . ?
O44 Si3 O43 C45 68(4) . . . . ?
O61 Si4 O62 C61 82(2) . . . . ?
O61 Si4 O63 C65 35(3) . . . . ?
O61 Si4 O64 Na1 3.7(9) . . . . ?
O61 Si4 O64 C69 166.6(16) . . . . ?
O62 Si4 O61 U2 -16(4) . . . . ?
O62 Si4 O61 Na1 111.1(9) . . . . ?
O62 Si4 O63 C65 162(2) . . . . ?
O62 Si4 O64 Na1 -117.5(8) . . . . ?
O62 Si4 O64 C69 45.4(19) . . . . ?
O63 Si4 O61 U2 107(4) . . . . ?
O63 Si4 O61 Na1 -125.9(9) . . . . ?
O63 Si4 O62 C61 -46(2) . . . . ?
O63 Si4 O64 Na1 127.4(9) . . . . ?
O63 Si4 O64 C69 -69.7(19) . . . . ?
O64 Si4 O61 U2 -131(4) . . . . ?
O64 Si4 O61 Na1 -3.6(9) . . . . ?
O64 Si4 O62 C61 -165(2) . . . . ?
O64 Si4 O63 C65 -83(2) . . . . ?
O81 Si5 O82 C81 43(3) . . . . ?
O81 Si5 O83 Na1 -5.6(13) . . . . ?
O81 Si5 O83 C85 164(2) . . . . ?
O81 Si5 O84 C89 74(3) . . . . ?
O82 Si5 O81 Na1 -116.0(13) . . . . ?
O82 Si5 O83 Na1 116.9(11) . . . . ?
O82 Si5 O83 C85 -73(2) . . . . ?
O82 Si5 O84 C89 -53(3) . . . . ?
O83 Si5 O81 Na1 4.9(12) . . . . ?
O83 Si5 O82 C81 -73(3) . . . . ?
O83 Si5 O84 C89 -170(2) . . . . ?
O84 Si5 O81 Na1 122.0(14) . . . . ?
O84 Si5 O82 C81 172(3) . . . . ?
O84 Si5 O83 Na1 -130.1(10) . . . . ?
O84 Si5 O83 C85 40(2) . . . . ?
O101 Si6 O102 Na1 -8.9(14) . . . . ?
O101 Si6 O102 C101 162(2) . . . . ?
O101 Si6 O103 C105 52(3) . . . . ?
O101 Si6 O104 C109 89(2) . . . . ?
O102 Si6 O101 U2 -17(6) . . . . ?
O102 Si6 O103 C105 -68(3) . . . . ?
O102 Si6 O104 C109 -156.9(19) . . . . ?
O103 Si6 O101 U2 -141(5) . . . . ?
O103 Si6 O102 Na1 117.5(11) . . . . ?
O103 Si6 O102 C101 -72(2) . . . . ?
O103 Si6 O104 C109 -39(2) . . . . ?
O104 Si6 O101 U2 97(5) . . . . ?
O104 Si6 O102 Na1 -128.4(10) . . . . ?
O104 Si6 O102 C101 42(2) . . . . ?
O104 Si6 O103 C105 178(2) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.070 0.257 0.069 202 52 '1.25 ether'
2 -0.070 0.757 -0.069 202 52 '1.25 ether'
3 0.028 0.032 0.000 7 1 ' '
4 0.081 0.702 0.435 16 1 ' '
5 0.265 0.331 0.641 47 3 ' '
6 0.315 0.966 0.344 15 4 ' '
7 0.735 0.831 0.359 47 3 ' '
8 0.684 0.466 0.656 15 4 ' '
9 0.919 0.202 0.565 16 1 ' '
10 0.972 0.532 0.000 7 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.051
_oxdiff_exptl_absorpt_empirical_full_min 0.331
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.552(2) 60767 46441 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.448(2) 0 46441 nmt -1.0024 0.0095 -0.0058 0.0171 0.9992 -0.0697 0.0058
-0.0154 -0.9971

_twin_special_details            
;
Component 2 rotated by -179.7060° 
around [0.01 1.00 -0.01] (reciprocal) or [0.01 1.00 -0.04] (direct)
;
####################################################################### 
# 
# 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_nj845
_database_code_depnum_ccdc_archive 'CCDC 2154520'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2022-02-24 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_audit_creation_date             2022-02-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C36 H81 Cs O13 Si3 U), C7 H8'
_chemical_formula_sum            'C79 H170 Cs2 O26 Si6 U2'
_chemical_formula_weight         2446.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C158 H322 O52 Si12 Cs4 U4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.3992(5)
_cell_length_b                   14.5329(5)
_cell_length_c                   30.7352(7)
_cell_angle_alpha                88.132(2)
_cell_angle_beta                 79.130(2)
_cell_angle_gamma                60.661(3)
_cell_volume                     5492.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24336
_cell_measurement_temperature    140.0(3)
_cell_measurement_theta_max      30.1230
_cell_measurement_theta_min      2.8120
_shelx_estimated_absorpt_T_max   0.730
_shelx_estimated_absorpt_T_min   0.418
_exptl_absorpt_coefficient_mu    3.724
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2460
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 -2 0.0646
-2 1 1 0.0633
0 0 1 0.0315
0 0 -1 0.0594
-2 1 2 0.0639
-2 1 -1 0.0645
-2 0 -1 0.0777
-1 0 2 0.0638
1 0 0 0.1297
0 -1 2 0.0433
0 1 -2 0.0656
-11 -20 -10 0.0608
-9 -2 -41 0.0669
-13 -14 -32 0.0674
13 17 25 0.1328
1 4 -42 0.0564
0 -18 9 0.0528
1 18 -1 0.0732
6 16 26 0.0880
3 -15 -8 0.0691
3 10 37 0.0545
-1 4 -42 0.0430
-1 17 0 0.0648

_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0001 1.0000 -1.9996 -0.0170 0.1194 -0.0893
-2.0001 1.0000 1.0003 -0.0260 0.1524 -0.0274
0.0000 -0.0000 1.0000 -0.0030 0.0110 0.0206
-0.0000 0.0000 -1.0000 0.0030 -0.0110 -0.0206
-2.0001 1.0000 2.0003 -0.0290 0.1633 -0.0068
-2.0001 1.0000 -0.9996 -0.0200 0.1304 -0.0686
-2.0001 -0.0000 -0.9996 -0.0504 0.0857 -0.0538
-1.0000 -0.0000 2.0001 -0.0328 0.0703 0.0247
1.0000 0.0000 -0.0002 0.0267 -0.0483 0.0166
0.0000 -1.0000 1.9999 -0.0365 -0.0228 0.0561
-0.0000 1.0000 -1.9999 0.0365 0.0228 -0.0561
-11.2837 -20.0758 -9.7682 -0.8832 -0.4602 -0.0897
-9.1014 -1.5823 -41.4547 -0.1664 -0.0860 -0.9823
-12.7856 -13.7265 -31.7996 -0.6637 -0.3454 -0.6635
12.8496 16.6464 25.4071 0.7735 0.4028 0.4893
1.0758 4.2204 -41.6551 0.2828 -0.3203 -0.9041
0.1671 -17.6208 8.6300 -0.5580 -0.7018 0.4430
1.2417 18.4332 -1.1580 0.5978 0.7520 -0.2776
5.9846 16.0591 26.2308 0.5697 0.7172 0.4012
2.9676 -15.4053 -8.4625 -0.3641 -0.9255 0.1039
3.3162 9.5451 37.4483 0.2663 0.6778 0.6853
-1.3495 3.5482 -42.3991 0.1998 -0.2414 -0.9496
-0.9131 17.3305 0.1754 0.5026 0.8214 -0.2694

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            53255
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.678
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  56.00   1.00   20.00    --  -17.94  38.00   2.00   65
  2  ω    -46.00  22.00   1.00   20.00    --   19.03 -38.00-151.00   68
  3  ω     -5.00  61.00   1.00   20.00    --   19.03  38.00   2.00   66
  4  ω    -37.00   8.00   1.00   20.00    --  -17.94 -77.00 -30.00   45
  5  ω    -48.00  20.00   1.00   20.00    --  -17.94  77.00 120.00   68
  6  ω    -46.00  19.00   1.00   20.00    --  -17.94  77.00  60.00   65
  7  ω    -39.00   8.00   1.00   20.00    --  -17.94 -77.00-150.00   47
  8  ω    -66.00 -39.00   1.00   20.00    --  -17.94 -37.00 -90.00   27
  9  ω    -39.00  -6.00   1.00   20.00    --  -17.94 -77.00 150.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0267253000
_diffrn_orient_matrix_UB_12      0.0304416000
_diffrn_orient_matrix_UB_13      -0.0030152000
_diffrn_orient_matrix_UB_21      -0.0483177000
_diffrn_orient_matrix_UB_22      0.0447423000
_diffrn_orient_matrix_UB_23      0.0109750000
_diffrn_orient_matrix_UB_31      0.0165732000
_diffrn_orient_matrix_UB_32      -0.0148801000
_diffrn_orient_matrix_UB_33      0.0206250000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16944
_reflns_number_total             19362
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.276
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.00018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1278
_refine_ls_number_reflns         19362
_refine_ls_number_restraints     1886
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0186P)²+43.3170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1074
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O9-C38
 2.45 with sigma of 0.02
 O9-C39 \\sim O103-C105 \\sim O8-C20 \\sim O102-C101 \\sim O35-C17 \\sim
O104-C109
 with sigma of 0.02
 C18-C17 \\sim C17-C16 \\sim C19-C17 \\sim C111-C109 \\sim C112-C109 \\sim
C110-C109 \\sim C103-C101 ~
 C33-C20 \\sim C35-C20 \\sim C102-C101 \\sim C104-C101 \\sim C34-C20 \\sim
C39-C36 \\sim C39-C37 \\sim C39-
 C38 \\sim C108-C105 \\sim C107-C105 \\sim C106-C105
 with sigma of 0.02
 C111-C110 \\sim C110-C112
 with sigma of 0.02
 C16-C18 \\sim C18-C19
 with sigma of 0.02
 C37-C36 \\sim C36-C38
 with sigma of 0.02
 C34-C35 \\sim C35-C33
 with sigma of 0.02
 C104-C102 \\sim C102-C103
 with sigma of 0.02
 Si6-O102 \\sim Si6-O8 \\sim Si6-O103 \\sim Si6-O9 \\sim Si6-O104 \\sim Si6-O35
 with sigma of 0.02
 C37-C38 \\sim C38-C36
 with sigma of 0.02
 C107-C106 \\sim C106-C108
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O8 \\sim O102 \\sim C20 \\sim C101 \\sim C104 \\sim C34 \\sim C33 \\sim C103
\\sim C102 \\sim C35 \\sim C105 \\sim C39 \\sim C107 \\sim C37 \\sim C106 \\sim
C36 \\sim C38 \\sim C17 \\sim C16 \\sim C111 \\sim C109 \\sim C110 \\sim C112
\\sim C19 \\sim C18 \\sim O103 \\sim O9 \\sim O104 \\sim O35: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C70) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C121) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C112) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O7)=1-FVAR(1)
 Sof(O6)=FVAR(1)
 Sof(C10)=Sof(H10S)=Sof(H10T)=Sof(H10U)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=1-FVAR(2)
 Sof(C11)=Sof(H11J)=Sof(H11K)=Sof(H11L)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(2)
 Sof(O8)=Sof(O9)=Sof(O35)=Sof(C17)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C20)=Sof(C36)=Sof(H36A)=Sof(H36B)=
 Sof(H36C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C37)=Sof(H37A)=Sof(H37B)=
 Sof(H37C)=Sof(C39)=1-FVAR(3)
 Sof(O102)=Sof(O103)=Sof(O104)=Sof(C101)=Sof(C102)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(C103)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C104)=Sof(H10G)=
 Sof(H10H)=Sof(H10I)=Sof(C105)=Sof(C106)=Sof(H10J)=Sof(H10K)=Sof(H10L)=
 Sof(C107)=Sof(H10M)=Sof(H10N)=Sof(H10O)=Sof(C108)=Sof(H10P)=Sof(H10Q)=
 Sof(H10R)=Sof(C109)=Sof(C110)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C111)=
 Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C112)=Sof(H11G)=Sof(H11H)=Sof(H11I)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C122(H122), C123(H123), C124(H124), C125(H125), C126(H126)
6.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10S,H10T,H10U), C11(H11J,H11K,H11L), C12(H12A,
 H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C),
 C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,H71B,
 H71C), C72(H72A,H72B,H72C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,
 H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C),
 C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C102(H10A,H10B,
 H10C), C103(H10D,H10E,H10F), C104(H10G,H10H,H10I), C106(H10J,H10K,H10L),
 C107(H10M,H10N,H10O), C108(H10P,H10Q,H10R), C110(H11A,H11B,H11C), C111(H11D,
 H11E,H11F), C112(H11G,H11H,H11I), C127(H12D,H12E,H12F), C19(H19A,H19B,H19C),
 C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C35(H35A,H35B,H35C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C37(H37A,
 H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.55069(2) 0.48435(2) 0.94260(2) 0.01949(8) Uani 1 1 d . . . . .
Cs1 Cs 0.79392(4) 0.43847(4) 0.99675(2) 0.03213(13) Uani 1 1 d . . . . .
Si1 Si 0.82994(17) 0.25958(16) 0.88936(7) 0.0245(4) Uani 1 1 d . . . . .
Si2 Si 0.63092(18) 0.69774(17) 0.93387(7) 0.0282(5) Uani 1 1 d . . . . .
Si3 Si 0.35914(19) 0.50981(18) 0.86977(7) 0.0294(5) Uani 1 1 d . . . . .
O1 O 0.5931(4) 0.4370(4) 1.00806(16) 0.0302(11) Uani 1 1 d . . . . .
O2 O 0.7122(4) 0.3523(4) 0.91155(17) 0.0310(11) Uani 1 1 d . . . . .
O3 O 0.9108(4) 0.2467(4) 0.92329(16) 0.0292(10) Uani 1 1 d . . . . .
O4 O 0.8408(4) 0.1432(4) 0.88433(17) 0.0297(10) Uani 1 1 d . . . . .
O5 O 0.8750(4) 0.2814(4) 0.83988(16) 0.0323(11) Uani 1 1 d . . . . .
O21 O 0.5993(4) 0.6060(4) 0.93514(16) 0.0289(10) Uani 1 1 d . . . . .
O22 O 0.6459(5) 0.7414(5) 0.88539(18) 0.0397(13) Uani 1 1 d . . . . .
O23 O 0.5436(5) 0.7999(4) 0.96750(18) 0.0364(12) Uani 1 1 d . . . . .
O24 O 0.7533(4) 0.6425(4) 0.94663(17) 0.0307(10) Uani 1 1 d . . . . .
O41 O 0.4584(4) 0.4929(4) 0.89122(17) 0.0317(11) Uani 1 1 d . . . . .
O42 O 0.3493(5) 0.4034(5) 0.87700(19) 0.0403(12) Uani 1 1 d . . . . .
O43 O 0.3687(5) 0.5371(5) 0.81821(17) 0.0409(13) Uani 1 1 d . . . . .
O44 O 0.2404(4) 0.6070(4) 0.89556(17) 0.0333(11) Uani 1 1 d . . . . .
C1 C 1.0173(7) 0.1598(7) 0.9254(3) 0.0354(15) Uani 1 1 d . . . . .
C2 C 1.0710(8) 0.2042(8) 0.9501(3) 0.046(2) Uani 1 1 d . . . . .
H2A H 1.072248 0.263942 0.934894 0.069 Uiso 1 1 calc R U . . .
H2B H 1.145545 0.148867 0.950792 0.069 Uiso 1 1 calc R U . . .
H2C H 1.029613 0.228159 0.980605 0.069 Uiso 1 1 calc R U . . .
C3 C 1.0034(8) 0.0741(7) 0.9514(3) 0.049(2) Uani 1 1 d . . . . .
H3A H 0.962323 0.103146 0.981565 0.074 Uiso 1 1 calc R U . . .
H3B H 1.075049 0.014101 0.952927 0.074 Uiso 1 1 calc R U . . .
H3C H 0.963916 0.050176 0.936393 0.074 Uiso 1 1 calc R U . . .
C4 C 1.0868(7) 0.1132(8) 0.8797(3) 0.051(2) Uani 1 1 d . . . . .
H4A H 1.051153 0.086688 0.863627 0.076 Uiso 1 1 calc R U . . .
H4B H 1.158131 0.054817 0.882819 0.076 Uiso 1 1 calc R U . . .
H4C H 1.096143 0.167960 0.863269 0.076 Uiso 1 1 calc R U . . .
C5 C 0.8175(7) 0.0921(7) 0.8519(3) 0.0387(16) Uani 1 1 d . . . . .
C6 C 0.8207(8) -0.0056(7) 0.8726(3) 0.051(2) Uani 1 1 d . . . . .
H6A H 0.805266 -0.043634 0.851841 0.076 Uiso 1 1 calc R U . . .
H6B H 0.765974 0.015839 0.900170 0.076 Uiso 1 1 calc R U . . .
H6C H 0.892962 -0.051868 0.879189 0.076 Uiso 1 1 calc R U . . .
C7 C 0.9053(8) 0.0590(8) 0.8099(3) 0.050(2) Uani 1 1 d . . . . .
H7A H 0.976900 0.014979 0.817478 0.076 Uiso 1 1 calc R U . . .
H7B H 0.902232 0.122140 0.796321 0.076 Uiso 1 1 calc R U . . .
H7C H 0.893325 0.018492 0.788853 0.076 Uiso 1 1 calc R U . . .
C8 C 0.7067(8) 0.1667(9) 0.8420(3) 0.059(2) Uani 1 1 d . . . . .
H8A H 0.688568 0.130091 0.821650 0.088 Uiso 1 1 calc R U . . .
H8B H 0.707374 0.228162 0.828110 0.088 Uiso 1 1 calc R U . . .
H8C H 0.652268 0.190345 0.869647 0.088 Uiso 1 1 calc R U . . .
C9 C 0.8779(7) 0.3718(7) 0.8204(3) 0.0376(16) Uani 1 1 d . . . . .
C10 C 0.963(2) 0.3372(17) 0.7823(7) 0.053(5) Uani 0.466(13) 1 d . . P A 2
H10S H 0.953404 0.293601 0.761760 0.079 Uiso 0.466(13) 1 calc R U P A 2
H10T H 1.033079 0.295421 0.791238 0.079 Uiso 0.466(13) 1 calc R U P A 2
H10U H 0.960631 0.398844 0.767457 0.079 Uiso 0.466(13) 1 calc R U P A 2
C11 C 0.8956(18) 0.3498(15) 0.7696(5) 0.048(4) Uani 0.534(13) 1 d . . P A 1
H11J H 0.891730 0.411416 0.754297 0.072 Uiso 0.534(13) 1 calc R U P A 1
H11K H 0.839064 0.336166 0.763235 0.072 Uiso 0.534(13) 1 calc R U P A 1
H11L H 0.967173 0.287819 0.759194 0.072 Uiso 0.534(13) 1 calc R U P A 1
C12 C 0.7640(17) 0.4410(18) 0.8080(8) 0.053(5) Uani 0.466(13) 1 d . . P A 2
H12A H 0.757741 0.507658 0.797255 0.080 Uiso 0.466(13) 1 calc R U P A 2
H12B H 0.706967 0.455891 0.834217 0.080 Uiso 0.466(13) 1 calc R U P A 2
H12C H 0.755996 0.402664 0.784565 0.080 Uiso 0.466(13) 1 calc R U P A 2
C13 C 0.7827(16) 0.4742(13) 0.8365(7) 0.055(5) Uani 0.534(13) 1 d . . P A 1
H13A H 0.784977 0.528801 0.817444 0.082 Uiso 0.534(13) 1 calc R U P A 1
H13B H 0.782473 0.491557 0.867025 0.082 Uiso 0.534(13) 1 calc R U P A 1
H13C H 0.716590 0.470985 0.835649 0.082 Uiso 0.534(13) 1 calc R U P A 1
C14 C 0.8875(19) 0.4379(16) 0.8547(7) 0.050(5) Uani 0.466(13) 1 d . . P A 2
H14A H 0.958045 0.397293 0.863579 0.074 Uiso 0.466(13) 1 calc R U P A 2
H14B H 0.829118 0.456284 0.880814 0.074 Uiso 0.466(13) 1 calc R U P A 2
H14C H 0.881544 0.502802 0.841950 0.074 Uiso 0.466(13) 1 calc R U P A 2
C15 C 0.9849(15) 0.3647(16) 0.8287(6) 0.053(4) Uani 0.534(13) 1 d . . P A 1
H15A H 1.047469 0.299612 0.813430 0.079 Uiso 0.534(13) 1 calc R U P A 1
H15B H 0.984267 0.363952 0.860597 0.079 Uiso 0.534(13) 1 calc R U P A 1
H15C H 0.990021 0.426022 0.817096 0.079 Uiso 0.534(13) 1 calc R U P A 1
C21 C 0.5702(8) 0.8188(8) 0.8602(3) 0.0437(17) Uani 1 1 d . . . . .
C22 C 0.6271(10) 0.7862(10) 0.8118(3) 0.077(3) Uani 1 1 d . . . . .
H22A H 0.638786 0.715880 0.804099 0.116 Uiso 1 1 calc R U . . .
H22B H 0.697295 0.784128 0.807377 0.116 Uiso 1 1 calc R U . . .
H22C H 0.581786 0.837450 0.792842 0.116 Uiso 1 1 calc R U . . .
C23 C 0.4681(9) 0.8167(12) 0.8691(4) 0.083(3) Uani 1 1 d . . . . .
H23A H 0.416680 0.871044 0.852917 0.124 Uiso 1 1 calc R U . . .
H23B H 0.437458 0.830587 0.901044 0.124 Uiso 1 1 calc R U . . .
H23C H 0.481530 0.746920 0.859364 0.124 Uiso 1 1 calc R U . . .
C24 C 0.5585(11) 0.9214(9) 0.8720(5) 0.083(3) Uani 1 1 d . . . . .
H24A H 0.630414 0.915745 0.867155 0.124 Uiso 1 1 calc R U . . .
H24B H 0.523251 0.942449 0.903310 0.124 Uiso 1 1 calc R U . . .
H24C H 0.513965 0.974659 0.853382 0.124 Uiso 1 1 calc R U . . .
C25 C 0.4769(8) 0.8106(7) 1.0106(3) 0.0428(17) Uani 1 1 d . . . . .
C26 C 0.5318(8) 0.7149(7) 1.0366(3) 0.048(2) Uani 1 1 d . . . . .
H26A H 0.544905 0.651564 1.020164 0.071 Uiso 1 1 calc R U . . .
H26B H 0.484864 0.724427 1.065578 0.071 Uiso 1 1 calc R U . . .
H26C H 0.601238 0.706569 1.040786 0.071 Uiso 1 1 calc R U . . .
C27 C 0.3690(8) 0.8282(8) 1.0038(3) 0.053(2) Uani 1 1 d . . . . .
H27A H 0.334400 0.892491 0.988007 0.079 Uiso 1 1 calc R U . . .
H27B H 0.322224 0.836147 1.032656 0.079 Uiso 1 1 calc R U . . .
H27C H 0.379817 0.767456 0.986162 0.079 Uiso 1 1 calc R U . . .
C28 C 0.4648(9) 0.9067(8) 1.0349(3) 0.058(2) Uani 1 1 d . . . . .
H28A H 0.536932 0.896387 1.035795 0.087 Uiso 1 1 calc R U . . .
H28B H 0.423938 0.915498 1.065226 0.087 Uiso 1 1 calc R U . . .
H28C H 0.425745 0.970007 1.019218 0.087 Uiso 1 1 calc R U . . .
C29 C 0.8279(7) 0.6827(7) 0.9420(3) 0.0381(15) Uani 1 1 d . . . . .
C30 C 0.9153(8) 0.6098(8) 0.9673(3) 0.051(2) Uani 1 1 d . . . . .
H30A H 0.883086 0.617200 0.998988 0.077 Uiso 1 1 calc R U . . .
H30B H 0.972732 0.628863 0.963402 0.077 Uiso 1 1 calc R U . . .
H30C H 0.946347 0.536288 0.955929 0.077 Uiso 1 1 calc R U . . .
C31 C 0.7726(8) 0.7943(8) 0.9609(3) 0.052(2) Uani 1 1 d . . . . .
H31A H 0.715716 0.839375 0.944566 0.078 Uiso 1 1 calc R U . . .
H31B H 0.825909 0.818661 0.958264 0.078 Uiso 1 1 calc R U . . .
H31C H 0.740018 0.798291 0.992278 0.078 Uiso 1 1 calc R U . . .
C32 C 0.8807(8) 0.6712(9) 0.8934(3) 0.056(2) Uani 1 1 d . . . . .
H32A H 0.916249 0.596857 0.882378 0.084 Uiso 1 1 calc R U . . .
H32B H 0.934956 0.694374 0.890274 0.084 Uiso 1 1 calc R U . . .
H32C H 0.825151 0.714771 0.876293 0.084 Uiso 1 1 calc R U . . .
C41 C 0.2796(10) 0.3705(9) 0.8643(4) 0.059(2) Uani 1 1 d . . . . .
C42 C 0.3435(14) 0.2568(11) 0.8527(6) 0.116(4) Uani 1 1 d . . . . .
H42A H 0.302230 0.234262 0.838219 0.174 Uiso 1 1 calc R U . . .
H42B H 0.359518 0.219183 0.879767 0.174 Uiso 1 1 calc R U . . .
H42C H 0.411755 0.240517 0.832479 0.174 Uiso 1 1 calc R U . . .
C43 C 0.2229(12) 0.4295(11) 0.8284(4) 0.087(3) Uani 1 1 d . . . . .
H43A H 0.276133 0.413191 0.800645 0.130 Uiso 1 1 calc R U . . .
H43B H 0.185381 0.505639 0.836519 0.130 Uiso 1 1 calc R U . . .
H43C H 0.169771 0.408463 0.824385 0.130 Uiso 1 1 calc R U . . .
C44 C 0.1882(11) 0.3999(13) 0.9053(4) 0.096(4) Uani 1 1 d . . . . .
H44A H 0.134622 0.382366 0.898541 0.144 Uiso 1 1 calc R U . . .
H44B H 0.152897 0.475874 0.913410 0.144 Uiso 1 1 calc R U . . .
H44C H 0.218877 0.360085 0.930170 0.144 Uiso 1 1 calc R U . . .
C45 C 0.4577(9) 0.5034(8) 0.7809(3) 0.055(2) Uani 1 1 d . . . . .
C46 C 0.5035(11) 0.5773(10) 0.7815(4) 0.082(3) Uani 1 1 d . . . . .
H46A H 0.546892 0.558794 0.804715 0.123 Uiso 1 1 calc R U . . .
H46B H 0.443705 0.650411 0.787741 0.123 Uiso 1 1 calc R U . . .
H46C H 0.549545 0.570703 0.752614 0.123 Uiso 1 1 calc R U . . .
C47 C 0.5413(10) 0.3929(9) 0.7834(4) 0.084(3) Uani 1 1 d . . . . .
H47A H 0.601054 0.371959 0.757694 0.126 Uiso 1 1 calc R U . . .
H47B H 0.509444 0.346831 0.783499 0.126 Uiso 1 1 calc R U . . .
H47C H 0.569151 0.386443 0.810765 0.126 Uiso 1 1 calc R U . . .
C48 C 0.4095(11) 0.5199(12) 0.7409(3) 0.092(4) Uani 1 1 d . . . . .
H48A H 0.354860 0.594589 0.740900 0.138 Uiso 1 1 calc R U . . .
H48B H 0.374975 0.476085 0.741106 0.138 Uiso 1 1 calc R U . . .
H48C H 0.466635 0.499894 0.714248 0.138 Uiso 1 1 calc R U . . .
C49 C 0.1926(8) 0.7185(7) 0.8891(3) 0.0439(17) Uani 1 1 d . . . . .
C50 C 0.2722(9) 0.7548(8) 0.8866(4) 0.064(3) Uani 1 1 d . . . . .
H50A H 0.237866 0.830263 0.881430 0.096 Uiso 1 1 calc R U . . .
H50B H 0.333631 0.714711 0.862113 0.096 Uiso 1 1 calc R U . . .
H50C H 0.298370 0.743540 0.914586 0.096 Uiso 1 1 calc R U . . .
C51 C 0.0993(8) 0.7714(8) 0.9282(3) 0.055(2) Uani 1 1 d . . . . .
H51A H 0.127822 0.761461 0.955594 0.083 Uiso 1 1 calc R U . . .
H51B H 0.052212 0.739918 0.930230 0.083 Uiso 1 1 calc R U . . .
H51C H 0.057404 0.847211 0.924250 0.083 Uiso 1 1 calc R U . . .
C52 C 0.1435(9) 0.7395(8) 0.8473(3) 0.062(2) Uani 1 1 d . . . . .
H52A H 0.114689 0.814290 0.841295 0.093 Uiso 1 1 calc R U . . .
H52B H 0.084671 0.722364 0.851811 0.093 Uiso 1 1 calc R U . . .
H52C H 0.199920 0.695338 0.821945 0.093 Uiso 1 1 calc R U . . .
U2 U 0.52565(2) 0.96480(2) 0.55247(2) 0.02667(9) Uani 1 1 d . . . . .
Cs2 Cs 0.58964(5) 0.86705(4) 0.66838(2) 0.03792(14) Uani 1 1 d . . . . .
Si4 Si 0.6440(2) 0.67421(19) 0.57435(8) 0.0425(6) Uani 1 1 d . . . . .
Si5 Si 0.7153(2) 1.01840(19) 0.60538(7) 0.0347(5) Uani 1 1 d . . . . .
Si6 Si 0.30493(19) 1.06154(19) 0.65677(7) 0.0359(5) Uani 1 1 d D . . . .
O6 O 0.4300(14) 0.9701(15) 0.5093(4) 0.062(4) Uani 0.57(2) 1 d . . P B 1
O7 O 0.4015(14) 1.055(2) 0.5121(5) 0.078(8) Uani 0.43(2) 1 d . . P B 2
O61 O 0.5948(5) 0.7985(4) 0.56940(18) 0.0408(12) Uani 1 1 d . . . . .
O62 O 0.5603(6) 0.6325(5) 0.5732(2) 0.0592(15) Uani 1 1 d . . . . .
O63 O 0.7497(6) 0.6018(5) 0.5363(2) 0.0609(16) Uani 1 1 d . . . . .
O64 O 0.6893(6) 0.6511(5) 0.6211(2) 0.0507(13) Uani 1 1 d . . . . .
O81 O 0.6390(5) 0.9845(5) 0.58702(17) 0.0385(11) Uani 1 1 d . . . . .
O82 O 0.8418(5) 0.9570(5) 0.58061(19) 0.0418(12) Uani 1 1 d . . . . .
O83 O 0.6782(5) 1.1426(5) 0.6039(2) 0.0475(13) Uani 1 1 d . . . . .
O84 O 0.7038(5) 0.9954(5) 0.65843(17) 0.0389(11) Uani 1 1 d . . . . .
O101 O 0.4030(5) 1.0231(5) 0.61573(18) 0.0431(12) Uani 1 1 d . . . . .
O102 O 0.2057(6) 1.0500(7) 0.6447(3) 0.0445(15) Uani 0.752(6) 1 d D U P C 1
O103 O 0.2538(7) 1.1827(6) 0.6757(3) 0.0501(16) Uani 0.752(6) 1 d D U P C 1
O104 O 0.3483(8) 0.9795(8) 0.6953(3) 0.0474(17) Uani 0.752(6) 1 d D U P C 1
C61 C 0.4461(9) 0.6697(8) 0.5904(4) 0.061(2) Uani 1 1 d . . . . .
C62 C 0.4132(11) 0.6182(11) 0.5589(5) 0.096(4) Uani 1 1 d . . . . .
H62A H 0.333788 0.654021 0.563341 0.144 Uiso 1 1 calc R U . . .
H62B H 0.441231 0.543417 0.564643 0.144 Uiso 1 1 calc R U . . .
H62C H 0.443403 0.623856 0.528175 0.144 Uiso 1 1 calc R U . . .
C63 C 0.3756(11) 0.7866(9) 0.5891(5) 0.091(4) Uani 1 1 d . . . . .
H63A H 0.391138 0.807774 0.559231 0.137 Uiso 1 1 calc R U . . .
H63B H 0.390463 0.823599 0.610597 0.137 Uiso 1 1 calc R U . . .
H63C H 0.299025 0.804897 0.596679 0.137 Uiso 1 1 calc R U . . .
C64 C 0.4368(12) 0.6267(12) 0.6331(5) 0.107(4) Uani 1 1 d . . . . .
H64A H 0.363637 0.635731 0.642213 0.161 Uiso 1 1 calc R U . . .
H64B H 0.449714 0.664017 0.655200 0.161 Uiso 1 1 calc R U . . .
H64C H 0.490650 0.551225 0.630854 0.161 Uiso 1 1 calc R U . . .
C65 C 0.7614(10) 0.5746(10) 0.4912(4) 0.072(3) Uani 1 1 d . . . . .
C66 C 0.8697(12) 0.5552(15) 0.4670(5) 0.122(5) Uani 1 1 d . . . . .
H66A H 0.926726 0.495558 0.479063 0.182 Uiso 1 1 calc R U . . .
H66B H 0.875874 0.618605 0.470547 0.182 Uiso 1 1 calc R U . . .
H66C H 0.877845 0.538577 0.435361 0.182 Uiso 1 1 calc R U . . .
C67 C 0.7585(17) 0.4726(13) 0.4888(6) 0.147(6) Uani 1 1 d . . . . .
H67A H 0.762466 0.453651 0.457939 0.220 Uiso 1 1 calc R U . . .
H67B H 0.690751 0.481638 0.507177 0.220 Uiso 1 1 calc R U . . .
H67C H 0.820549 0.416249 0.499755 0.220 Uiso 1 1 calc R U . . .
C68 C 0.6757(13) 0.6525(14) 0.4696(5) 0.123(5) Uani 1 1 d . . . . .
H68A H 0.679488 0.718070 0.468069 0.184 Uiso 1 1 calc R U . . .
H68B H 0.604650 0.667054 0.486686 0.184 Uiso 1 1 calc R U . . .
H68C H 0.685475 0.624609 0.439441 0.184 Uiso 1 1 calc R U . . .
C69 C 0.7613(10) 0.5536(8) 0.6386(4) 0.065(2) Uani 1 1 d . . . . .
C70 C 0.7356(12) 0.4684(9) 0.6307(5) 0.097(4) Uani 1 1 d . U . . .
H70A H 0.755768 0.447176 0.598888 0.146 Uiso 1 1 calc R U . . .
H70B H 0.657553 0.494921 0.640966 0.146 Uiso 1 1 calc R U . . .
H70C H 0.776551 0.407258 0.647080 0.146 Uiso 1 1 calc R U . . .
C71 C 0.8756(10) 0.5241(10) 0.6185(4) 0.082(3) Uani 1 1 d . . . . .
H71A H 0.925353 0.462845 0.632556 0.123 Uiso 1 1 calc R U . . .
H71B H 0.887250 0.583841 0.622997 0.123 Uiso 1 1 calc R U . . .
H71C H 0.889502 0.506215 0.586555 0.123 Uiso 1 1 calc R U . . .
C72 C 0.7402(12) 0.5813(10) 0.6874(4) 0.099(4) Uani 1 1 d . . . . .
H72A H 0.662560 0.610380 0.699906 0.148 Uiso 1 1 calc R U . . .
H72B H 0.761721 0.634052 0.691971 0.148 Uiso 1 1 calc R U . . .
H72C H 0.782378 0.517566 0.702241 0.148 Uiso 1 1 calc R U . . .
C81 C 0.9144(9) 0.8503(8) 0.5628(3) 0.0543(19) Uani 1 1 d . . . . .
C82 C 0.8927(9) 0.7725(8) 0.5915(4) 0.069(3) Uani 1 1 d . . . . .
H82A H 0.824372 0.777631 0.587512 0.104 Uiso 1 1 calc R U . . .
H82B H 0.887287 0.789471 0.622786 0.104 Uiso 1 1 calc R U . . .
H82C H 0.952426 0.700303 0.582598 0.104 Uiso 1 1 calc R U . . .
C83 C 0.9045(11) 0.8384(10) 0.5158(4) 0.079(3) Uani 1 1 d . . . . .
H83A H 0.955406 0.765451 0.503678 0.119 Uiso 1 1 calc R U . . .
H83B H 0.921611 0.887013 0.497748 0.119 Uiso 1 1 calc R U . . .
H83C H 0.830116 0.854908 0.515226 0.119 Uiso 1 1 calc R U . . .
C84 C 1.0282(9) 0.8306(9) 0.5636(4) 0.067(3) Uani 1 1 d . . . . .
H84A H 1.036169 0.833246 0.594381 0.100 Uiso 1 1 calc R U . . .
H84B H 1.039469 0.885112 0.547778 0.100 Uiso 1 1 calc R U . . .
H84C H 1.082122 0.760757 0.548958 0.100 Uiso 1 1 calc R U . . .
C85 C 0.6986(9) 1.2028(8) 0.5688(4) 0.058(2) Uani 1 1 d . . . . .
C86 C 0.7065(13) 1.1573(11) 0.5235(4) 0.091(4) Uani 1 1 d . . . . .
H86A H 0.727962 1.194710 0.500204 0.136 Uiso 1 1 calc R U . . .
H86B H 0.635717 1.165892 0.521232 0.136 Uiso 1 1 calc R U . . .
H86C H 0.760926 1.081884 0.519893 0.136 Uiso 1 1 calc R U . . .
C87 C 0.8052(10) 1.1969(10) 0.5707(4) 0.076(3) Uani 1 1 d . . . . .
H87A H 0.863495 1.122976 0.565647 0.113 Uiso 1 1 calc R U . . .
H87B H 0.800936 1.225232 0.599906 0.113 Uiso 1 1 calc R U . . .
H87C H 0.820439 1.238559 0.547626 0.113 Uiso 1 1 calc R U . . .
C88 C 0.6080(10) 1.3145(9) 0.5792(5) 0.089(3) Uani 1 1 d . . . . .
H88A H 0.621276 1.360037 0.557696 0.133 Uiso 1 1 calc R U . . .
H88B H 0.604486 1.338597 0.609226 0.133 Uiso 1 1 calc R U . . .
H88C H 0.539054 1.317997 0.577626 0.133 Uiso 1 1 calc R U . . .
C89 C 0.7453(9) 1.0196(9) 0.6932(3) 0.054(2) Uani 1 1 d . . . . .
C90 C 0.8616(10) 0.9925(11) 0.6777(4) 0.079(3) Uani 1 1 d . . . . .
H90A H 0.884815 1.017101 0.700697 0.118 Uiso 1 1 calc R U . . .
H90B H 0.868514 1.026954 0.650337 0.118 Uiso 1 1 calc R U . . .
H90C H 0.907461 0.915604 0.672074 0.118 Uiso 1 1 calc R U . . .
C91 C 0.7342(11) 0.9557(11) 0.7308(3) 0.077(3) Uani 1 1 d . . . . .
H91A H 0.774650 0.880494 0.720694 0.116 Uiso 1 1 calc R U . . .
H91B H 0.657314 0.977332 0.741314 0.116 Uiso 1 1 calc R U . . .
H91C H 0.763496 0.967296 0.755120 0.116 Uiso 1 1 calc R U . . .
C92 C 0.6779(13) 1.1369(10) 0.7069(4) 0.093(4) Uani 1 1 d . . . . .
H92A H 0.706441 1.153980 0.730128 0.140 Uiso 1 1 calc R U . . .
H92B H 0.602196 1.155278 0.718356 0.140 Uiso 1 1 calc R U . . .
H92C H 0.681613 1.177342 0.681138 0.140 Uiso 1 1 calc R U . . .
C101 C 0.1199(9) 1.1147(10) 0.6220(4) 0.052(2) Uani 0.752(6) 1 d D U P C 1
C102 C 0.0975(11) 1.0388(11) 0.5988(5) 0.062(3) Uani 0.752(6) 1 d D U P C 1
H10A H 0.031741 1.079223 0.586498 0.092 Uiso 0.752(6) 1 calc R U P C 1
H10B H 0.087196 0.991572 0.620181 0.092 Uiso 0.752(6) 1 calc R U P C 1
H10C H 0.159306 0.996824 0.574702 0.092 Uiso 0.752(6) 1 calc R U P C 1
C103 C 0.1524(12) 1.1789(12) 0.5891(5) 0.062(3) Uani 0.752(6) 1 d D U P C 1
H10D H 0.220741 1.131395 0.568902 0.093 Uiso 0.752(6) 1 calc R U P C 1
H10E H 0.162246 1.229693 0.605132 0.093 Uiso 0.752(6) 1 calc R U P C 1
H10F H 0.095370 1.217153 0.571870 0.093 Uiso 0.752(6) 1 calc R U P C 1
C104 C 0.0185(13) 1.1928(13) 0.6546(5) 0.066(4) Uani 0.752(6) 1 d D U P C 1
H10G H -0.040118 1.234124 0.638475 0.099 Uiso 0.752(6) 1 calc R U P C 1
H10H H 0.034572 1.240549 0.669436 0.099 Uiso 0.752(6) 1 calc R U P C 1
H10I H -0.004027 1.154004 0.676790 0.099 Uiso 0.752(6) 1 calc R U P C 1
C105 C 0.3011(10) 1.2449(10) 0.6845(4) 0.065(2) Uani 0.752(6) 1 d D U P C 1
C106 C 0.3339(15) 1.2785(14) 0.6407(5) 0.092(4) Uani 0.752(6) 1 d D U P C 1
H10J H 0.277037 1.298690 0.623315 0.137 Uiso 0.752(6) 1 calc R U P C 1
H10K H 0.402129 1.219735 0.624596 0.137 Uiso 0.752(6) 1 calc R U P C 1
H10L H 0.344145 1.339048 0.645286 0.137 Uiso 0.752(6) 1 calc R U P C 1
C107 C 0.2113(14) 1.3328(13) 0.7160(5) 0.084(4) Uani 0.752(6) 1 d D U P C 1
H10M H 0.229515 1.388714 0.718835 0.126 Uiso 0.752(6) 1 calc R U P C 1
H10N H 0.201602 1.305665 0.745140 0.126 Uiso 0.752(6) 1 calc R U P C 1
H10O H 0.143737 1.361572 0.704695 0.126 Uiso 0.752(6) 1 calc R U P C 1
C108 C 0.3936(16) 1.1831(14) 0.7080(7) 0.109(5) Uani 0.752(6) 1 d D . P C 1
H10P H 0.442814 1.113702 0.692115 0.163 Uiso 0.752(6) 1 calc R U P C 1
H10Q H 0.365015 1.173730 0.738389 0.163 Uiso 0.752(6) 1 calc R U P C 1
H10R H 0.433216 1.221634 0.708960 0.163 Uiso 0.752(6) 1 calc R U P C 1
C109 C 0.2816(9) 0.9560(10) 0.7318(4) 0.057(2) Uani 0.752(6) 1 d D U P C 1
C110 C 0.2424(12) 0.8842(12) 0.7188(5) 0.074(3) Uani 0.752(6) 1 d D U P C 1
H11A H 0.205135 0.867970 0.745445 0.111 Uiso 0.752(6) 1 calc R U P C 1
H11B H 0.304600 0.818504 0.703877 0.111 Uiso 0.752(6) 1 calc R U P C 1
H11C H 0.191934 0.919423 0.698611 0.111 Uiso 0.752(6) 1 calc R U P C 1
C111 C 0.1870(12) 1.0596(12) 0.7544(6) 0.065(4) Uani 0.752(6) 1 d D U P C 1
H11D H 0.139452 1.097327 0.733489 0.097 Uiso 0.752(6) 1 calc R U P C 1
H11E H 0.214773 1.103308 0.764235 0.097 Uiso 0.752(6) 1 calc R U P C 1
H11F H 0.145830 1.044924 0.780218 0.097 Uiso 0.752(6) 1 calc R U P C 1
C112 C 0.3573(12) 0.9060(13) 0.7642(4) 0.066(3) Uani 0.752(6) 1 d D U P C 1
H11G H 0.318136 0.893920 0.791492 0.099 Uiso 0.752(6) 1 calc R U P C 1
H11H H 0.383569 0.953388 0.771344 0.099 Uiso 0.752(6) 1 calc R U P C 1
H11I H 0.419271 0.838341 0.750841 0.099 Uiso 0.752(6) 1 calc R U P C 1
C121 C 1.0709(15) 0.6412(15) 0.6905(6) 0.117(4) Uani 1 1 d . U . . .
C122 C 1.0000(16) 0.6089(16) 0.7120(7) 0.138(5) Uani 1 1 d . . . . .
H122 H 0.988332 0.560399 0.697067 0.166 Uiso 1 1 calc R U . . .
C123 C 0.9447(15) 0.6472(14) 0.7562(6) 0.122(5) Uani 1 1 d . . . . .
H123 H 0.897608 0.624504 0.772651 0.147 Uiso 1 1 calc R U . . .
C124 C 0.9654(16) 0.7210(16) 0.7732(7) 0.131(5) Uani 1 1 d . . . . .
H124 H 0.930279 0.751033 0.802607 0.158 Uiso 1 1 calc R U . . .
C125 C 1.0329(15) 0.7519(14) 0.7499(6) 0.116(5) Uani 1 1 d . . . . .
H125 H 1.041271 0.803695 0.764036 0.139 Uiso 1 1 calc R U . . .
C126 C 1.0884(16) 0.7167(15) 0.7091(6) 0.129(5) Uani 1 1 d . . . . .
H126 H 1.135793 0.740326 0.693732 0.155 Uiso 1 1 calc R U . . .
C127 C 1.147(2) 0.599(2) 0.6458(7) 0.211(10) Uani 1 1 d . . . . .
H12D H 1.220474 0.548185 0.650234 0.316 Uiso 1 1 calc R U . . .
H12E H 1.148714 0.657413 0.629659 0.316 Uiso 1 1 calc R U . . .
H12F H 1.121626 0.563158 0.628569 0.316 Uiso 1 1 calc R U . . .
O8 O 0.1765(12) 1.135(2) 0.6589(8) 0.050(3) Uani 0.248(6) 1 d D U P C 2
O9 O 0.339(2) 1.1201(19) 0.6891(7) 0.0518(17) Uani 0.248(6) 1 d D U P C 2
O35 O 0.326(3) 0.967(2) 0.6904(9) 0.049(2) Uani 0.248(6) 1 d D U P C 2
C17 C 0.298(3) 0.979(2) 0.7394(9) 0.058(3) Uani 0.248(6) 1 d D U P C 2
C19 C 0.348(4) 0.860(2) 0.7460(13) 0.059(4) Uani 0.248(6) 1 d D U P C 2
H19A H 0.334521 0.825519 0.723069 0.089 Uiso 0.248(6) 1 calc R U P C 2
H19B H 0.315755 0.849637 0.775382 0.089 Uiso 0.248(6) 1 calc R U P C 2
H19C H 0.426923 0.828995 0.743701 0.089 Uiso 0.248(6) 1 calc R U P C 2
C18 C 0.334(3) 1.029(3) 0.7704(12) 0.064(5) Uani 0.248(6) 1 d D U P C 2
H18A H 0.413247 0.986358 0.767854 0.096 Uiso 0.248(6) 1 calc R U P C 2
H18B H 0.298233 1.030574 0.801091 0.096 Uiso 0.248(6) 1 calc R U P C 2
H18C H 0.314814 1.100679 0.762406 0.096 Uiso 0.248(6) 1 calc R U P C 2
C16 C 0.175(3) 1.038(4) 0.747(2) 0.061(5) Uani 0.248(6) 1 d D U P C 2
H16A H 0.148299 1.113399 0.743614 0.092 Uiso 0.248(6) 1 calc R U P C 2
H16B H 0.144704 1.027884 0.777018 0.092 Uiso 0.248(6) 1 calc R U P C 2
H16C H 0.150981 1.010216 0.725191 0.092 Uiso 0.248(6) 1 calc R U P C 2
C35 C 0.136(3) 1.045(3) 0.6101(13) 0.052(4) Uani 0.248(6) 1 d D U P C 2
H35A H 0.214720 1.001403 0.607500 0.078 Uiso 0.248(6) 1 calc R U P C 2
H35B H 0.118164 1.053899 0.580456 0.078 Uiso 0.248(6) 1 calc R U P C 2
H35C H 0.099522 1.010555 0.627990 0.078 Uiso 0.248(6) 1 calc R U P C 2
C33 C 0.108(4) 1.224(3) 0.5975(15) 0.059(5) Uani 0.248(6) 1 d D U P C 2
H33A H 0.127094 1.271675 0.610181 0.088 Uiso 0.248(6) 1 calc R U P C 2
H33B H 0.038550 1.264915 0.587892 0.088 Uiso 0.248(6) 1 calc R U P C 2
H33C H 0.164833 1.181199 0.572002 0.088 Uiso 0.248(6) 1 calc R U P C 2
C34 C -0.001(4) 1.179(4) 0.6677(15) 0.058(5) Uani 0.248(6) 1 d D U P C 2
H34A H 0.015853 1.122952 0.688428 0.087 Uiso 0.248(6) 1 calc R U P C 2
H34B H -0.060419 1.186134 0.653929 0.087 Uiso 0.248(6) 1 calc R U P C 2
H34C H -0.024143 1.246163 0.683873 0.087 Uiso 0.248(6) 1 calc R U P C 2
C20 C 0.098(2) 1.152(3) 0.6321(9) 0.055(3) Uani 0.248(6) 1 d D U P C 2
C36 C 0.409(3) 1.222(3) 0.6535(11) 0.063(4) Uani 0.248(6) 1 d D U P C 2
H36A H 0.478430 1.160087 0.655807 0.095 Uiso 0.248(6) 1 calc R U P C 2
H36B H 0.414305 1.286334 0.655486 0.095 Uiso 0.248(6) 1 calc R U P C 2
H36C H 0.390272 1.216333 0.625016 0.095 Uiso 0.248(6) 1 calc R U P C 2
C38 C 0.361(4) 1.244(3) 0.7311(12) 0.082(5) Uani 0.248(6) 1 d D U P C 2
H38A H 0.309153 1.249597 0.758220 0.123 Uiso 0.248(6) 1 calc R U P C 2
H38B H 0.365599 1.308521 0.728910 0.123 Uiso 0.248(6) 1 calc R U P C 2
H38C H 0.432307 1.183103 0.731979 0.123 Uiso 0.248(6) 1 calc R U P C 2
C37 C 0.229(3) 1.338(3) 0.6884(14) 0.076(5) Uani 0.248(6) 1 d D U P C 2
H37A H 0.226383 1.353472 0.657216 0.115 Uiso 0.248(6) 1 calc R U P C 2
H37B H 0.240349 1.389653 0.703060 0.115 Uiso 0.248(6) 1 calc R U P C 2
H37C H 0.159873 1.343211 0.703312 0.115 Uiso 0.248(6) 1 calc R U P C 2
C39 C 0.321(3) 1.2276(19) 0.6909(9) 0.062(3) Uani 0.248(6) 1 d D U P C 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
U1 U1 3.5071(5) 2_667 ?
U1 Cs1 4.5332(6) 2_667 ?
U1 Cs1 3.9139(6) . ?
U1 O1 2.204(5) . ?
U1 O1 2.122(5) 2_667 ?
U1 O2 2.216(5) . ?
U1 O21 2.190(5) . ?
U1 O41 2.212(5) . ?
Cs1 Si1 4.064(2) . ?
Cs1 Si2 4.001(2) . ?
Cs1 Si3 4.174(2) 2_667 ?
Cs1 O1 2.857(5) . ?
Cs1 O2 3.554(6) . ?
Cs1 O3 3.175(5) . ?
Cs1 O21 3.518(5) . ?
Cs1 O24 3.139(5) . ?
Cs1 O44 3.346(5) 2_667 ?
Si1 O2 1.594(5) . ?
Si1 O3 1.646(5) . ?
Si1 O4 1.630(5) . ?
Si1 O5 1.622(5) . ?
Si2 O21 1.602(5) . ?
Si2 O22 1.619(5) . ?
Si2 O23 1.624(6) . ?
Si2 O24 1.661(6) . ?
Si3 O41 1.593(6) . ?
Si3 O42 1.625(6) . ?
Si3 O43 1.618(6) . ?
Si3 O44 1.656(6) . ?
O3 C1 1.445(9) . ?
O4 C5 1.441(9) . ?
O5 C9 1.442(9) . ?
O22 C21 1.453(10) . ?
O23 C25 1.444(10) . ?
O24 C29 1.437(10) . ?
O42 C41 1.420(11) . ?
O43 C45 1.437(11) . ?
O44 C49 1.440(10) . ?
C1 C2 1.526(12) . ?
C1 C3 1.533(12) . ?
C1 C4 1.517(12) . ?
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 1.520(12) . ?
C5 C7 1.525(12) . ?
C5 C8 1.511(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.42(2) . ?
C9 C11 1.553(19) . ?
C9 C12 1.56(2) . ?
C9 C13 1.459(18) . ?
C9 C14 1.52(2) . ?
C9 C15 1.56(2) . ?
C10 H10S 0.9800 . ?
C10 H10T 0.9800 . ?
C10 H10U 0.9800 . ?
C11 H11J 0.9800 . ?
C11 H11K 0.9800 . ?
C11 H11L 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C21 C22 1.521(14) . ?
C21 C23 1.461(13) . ?
C21 C24 1.465(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.513(12) . ?
C25 C27 1.502(13) . ?
C25 C28 1.522(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.524(12) . ?
C29 C31 1.491(13) . ?
C29 C32 1.516(12) . ?
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 1.459(16) . ?
C41 C43 1.488(15) . ?
C41 C44 1.536(16) . ?
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 1.513(16) . ?
C45 C47 1.472(14) . ?
C45 C48 1.480(15) . ?
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 1.468(14) . ?
C49 C51 1.509(12) . ?
C49 C52 1.535(13) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
U2 U2 3.4549(5) 2_676 ?
U2 Cs2 3.8968(6) . ?
U2 O6 2.059(12) . ?
U2 O6 2.220(12) 2_676 ?
U2 O7 2.211(16) . ?
U2 O7 2.019(17) 2_676 ?
U2 O61 2.204(5) . ?
U2 O81 2.237(6) . ?
U2 O101 2.228(5) . ?
Cs2 Si4 3.787(3) . ?
Cs2 Si5 3.763(2) . ?
Cs2 Si6 3.749(2) . ?
Cs2 O61 3.209(6) . ?
Cs2 O64 3.020(6) . ?
Cs2 O81 3.148(5) . ?
Cs2 O84 3.009(6) . ?
Cs2 O101 3.227(6) . ?
Cs2 O104 2.978(10) . ?
Cs2 O9 3.64(3) . ?
Cs2 O35 3.27(3) . ?
Cs2 C17 3.89(3) . ?
Si4 O61 1.599(6) . ?
Si4 O62 1.598(8) . ?
Si4 O63 1.622(7) . ?
Si4 O64 1.645(7) . ?
Si5 O81 1.597(6) . ?
Si5 O82 1.620(6) . ?
Si5 O83 1.614(6) . ?
Si5 O84 1.647(6) . ?
Si6 O101 1.580(6) . ?
Si6 O102 1.626(7) . ?
Si6 O103 1.617(8) . ?
Si6 O104 1.634(7) . ?
Si6 O8 1.609(14) . ?
Si6 O9 1.613(14) . ?
Si6 O35 1.637(14) . ?
O62 C61 1.447(13) . ?
O63 C65 1.412(13) . ?
O64 C69 1.447(11) . ?
O82 C81 1.430(11) . ?
O83 C85 1.443(11) . ?
O84 C89 1.448(10) . ?
O102 C101 1.430(11) . ?
O103 C105 1.430(12) . ?
O104 C109 1.479(11) . ?
C61 C62 1.514(16) . ?
C61 C63 1.497(15) . ?
C61 C64 1.447(15) . ?
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 1.486(18) . ?
C65 C67 1.507(19) . ?
C65 C68 1.461(18) . ?
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 1.493(16) . ?
C69 C71 1.489(16) . ?
C69 C72 1.501(16) . ?
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 1.527(14) . ?
C81 C83 1.503(14) . ?
C81 C84 1.523(15) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.522(16) . ?
C85 C87 1.507(15) . ?
C85 C88 1.497(15) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.501(15) . ?
C89 C91 1.492(14) . ?
C89 C92 1.516(15) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C101 C102 1.521(12) . ?
C101 C103 1.518(12) . ?
C101 C104 1.523(12) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 C106 1.489(13) . ?
C105 C107 1.494(12) . ?
C105 C108 1.500(13) . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
C109 C110 1.503(12) . ?
C109 C111 1.518(12) . ?
C109 C112 1.515(12) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C121 C122 1.38(3) . ?
C121 C126 1.40(3) . ?
C121 C127 1.52(2) . ?
C122 H122 0.9500 . ?
C122 C123 1.41(2) . ?
C123 H123 0.9500 . ?
C123 C124 1.39(2) . ?
C124 H124 0.9500 . ?
C124 C125 1.34(2) . ?
C125 H125 0.9500 . ?
C125 C126 1.32(2) . ?
C126 H126 0.9500 . ?
C127 H12D 0.9800 . ?
C127 H12E 0.9800 . ?
C127 H12F 0.9800 . ?
O8 C20 1.442(16) . ?
O9 C39 1.455(16) . ?
O35 C17 1.475(16) . ?
C17 C19 1.534(15) . ?
C17 C18 1.520(15) . ?
C17 C16 1.522(15) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C20 1.500(15) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C20 1.504(15) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C20 1.512(15) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C39 1.509(15) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C39 1.519(15) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C39 1.516(15) . ?

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
U1 U1 Cs1 75.080(12) 2_667 . ?
U1 U1 Cs1 56.542(10) 2_667 2_667 ?
Cs1 U1 Cs1 131.622(9) . 2_667 ?
O1 U1 U1 36.63(14) 2_667 2_667 ?
O1 U1 U1 35.07(14) . 2_667 ?
O1 U1 Cs1 45.86(14) . . ?
O1 U1 Cs1 88.17(14) . 2_667 ?
O1 U1 Cs1 28.62(14) 2_667 2_667 ?
O1 U1 Cs1 107.32(14) 2_667 . ?
O1 U1 O1 71.7(2) 2_667 . ?
O1 U1 O2 156.11(19) 2_667 . ?
O1 U1 O2 88.46(19) . . ?
O1 U1 O21 100.03(19) 2_667 . ?
O1 U1 O41 92.3(2) 2_667 . ?
O1 U1 O41 150.2(2) . . ?
O2 U1 U1 122.44(13) . 2_667 ?
O2 U1 Cs1 142.48(14) . 2_667 ?
O2 U1 Cs1 64.02(14) . . ?
O21 U1 U1 100.55(13) . 2_667 ?
O21 U1 Cs1 122.09(13) . 2_667 ?
O21 U1 Cs1 63.18(14) . . ?
O21 U1 O1 97.11(19) . . ?
O21 U1 O2 95.40(19) . . ?
O21 U1 O41 110.6(2) . . ?
O41 U1 U1 124.72(14) . 2_667 ?
O41 U1 Cs1 160.05(14) . . ?
O41 U1 Cs1 68.22(14) . 2_667 ?
O41 U1 O2 99.3(2) . . ?
U1 Cs1 U1 48.379(9) . 2_667 ?
U1 Cs1 Si1 57.01(3) . . ?
U1 Cs1 Si2 57.20(3) . . ?
U1 Cs1 Si3 99.11(3) . 2_667 ?
Si1 Cs1 U1 96.37(3) . 2_667 ?
Si1 Cs1 Si3 136.46(4) . 2_667 ?
Si2 Cs1 U1 80.61(3) . 2_667 ?
Si2 Cs1 Si1 88.79(4) . . ?
Si2 Cs1 Si3 108.91(4) . 2_667 ?
Si3 Cs1 U1 50.75(3) 2_667 2_667 ?
O1 Cs1 U1 20.84(10) . 2_667 ?
O1 Cs1 U1 33.62(10) . . ?
O1 Cs1 Si1 75.57(10) . . ?
O1 Cs1 Si2 81.64(11) . . ?
O1 Cs1 Si3 68.53(10) . 2_667 ?
O1 Cs1 O2 56.22(13) . . ?
O1 Cs1 O3 92.19(14) . . ?
O1 Cs1 O21 61.17(13) . . ?
O1 Cs1 O24 104.65(14) . . ?
O1 Cs1 O44 79.83(13) . 2_667 ?
O2 Cs1 U1 76.29(8) . 2_667 ?
O2 Cs1 U1 34.09(8) . . ?
O2 Cs1 Si1 22.92(8) . . ?
O2 Cs1 Si2 74.84(9) . . ?
O2 Cs1 Si3 123.67(9) . 2_667 ?
O3 Cs1 U1 78.84(10) . . ?
O3 Cs1 U1 112.59(10) . 2_667 ?
O3 Cs1 Si1 22.23(10) . . ?
O3 Cs1 Si2 105.95(10) . . ?
O3 Cs1 Si3 136.57(10) . 2_667 ?
O3 Cs1 O2 44.86(12) . . ?
O3 Cs1 O21 94.14(12) . . ?
O3 Cs1 O44 120.07(13) . 2_667 ?
O21 Cs1 U1 33.75(8) . . ?
O21 Cs1 U1 65.91(8) . 2_667 ?
O21 Cs1 Si1 73.29(9) . . ?
O21 Cs1 Si2 23.50(9) . . ?
O21 Cs1 Si3 107.95(9) . 2_667 ?
O21 Cs1 O2 54.87(12) . . ?
O24 Cs1 U1 101.41(10) . 2_667 ?
O24 Cs1 U1 79.13(10) . . ?
O24 Cs1 Si1 96.32(10) . . ?
O24 Cs1 Si2 23.10(10) . . ?
O24 Cs1 Si3 115.66(10) . 2_667 ?
O24 Cs1 O2 89.50(13) . . ?
O24 Cs1 O3 106.60(13) . . ?
O24 Cs1 O21 45.61(13) . . ?
O24 Cs1 O44 133.03(13) . 2_667 ?
O44 Cs1 U1 113.25(9) 2_667 . ?
O44 Cs1 U1 66.59(9) 2_667 2_667 ?
O44 Cs1 Si1 129.12(10) 2_667 . ?
O44 Cs1 Si2 130.62(10) 2_667 . ?
O44 Cs1 Si3 22.13(10) 2_667 2_667 ?
O44 Cs1 O2 126.92(13) 2_667 . ?
O44 Cs1 O21 129.22(12) 2_667 . ?
O2 Si1 Cs1 60.3(2) . . ?
O2 Si1 O3 106.2(3) . . ?
O2 Si1 O4 115.4(3) . . ?
O2 Si1 O5 113.6(3) . . ?
O3 Si1 Cs1 46.88(18) . . ?
O4 Si1 Cs1 132.1(2) . . ?
O4 Si1 O3 105.1(3) . . ?
O5 Si1 Cs1 120.3(2) . . ?
O5 Si1 O3 111.0(3) . . ?
O5 Si1 O4 105.2(3) . . ?
O21 Si2 Cs1 61.1(2) . . ?
O21 Si2 O22 114.8(3) . . ?
O21 Si2 O23 113.0(3) . . ?
O21 Si2 O24 105.9(3) . . ?
O22 Si2 Cs1 137.7(2) . . ?
O22 Si2 O23 106.8(3) . . ?
O22 Si2 O24 104.7(3) . . ?
O23 Si2 Cs1 113.2(2) . . ?
O23 Si2 O24 111.4(3) . . ?
O24 Si2 Cs1 47.85(18) . . ?
O41 Si3 Cs1 81.5(2) . 2_667 ?
O41 Si3 O42 106.5(3) . . ?
O41 Si3 O43 114.6(3) . . ?
O41 Si3 O44 113.4(3) . . ?
O42 Si3 Cs1 79.2(2) . 2_667 ?
O42 Si3 O44 104.9(3) . . ?
O43 Si3 Cs1 154.7(2) . 2_667 ?
O43 Si3 O42 112.0(3) . . ?
O43 Si3 O44 105.1(3) . . ?
O44 Si3 Cs1 49.56(19) . 2_667 ?
U1 O1 U1 108.3(2) 2_667 . ?
U1 O1 Cs1 130.5(2) 2_667 . ?
U1 O1 Cs1 100.52(18) . . ?
U1 O2 Cs1 81.89(15) . . ?
Si1 O2 U1 178.2(4) . . ?
Si1 O2 Cs1 96.8(2) . . ?
Si1 O3 Cs1 110.9(2) . . ?
C1 O3 Cs1 119.6(4) . . ?
C1 O3 Si1 129.2(5) . . ?
C5 O4 Si1 133.5(5) . . ?
C9 O5 Si1 133.8(5) . . ?
U1 O21 Cs1 83.08(15) . . ?
Si2 O21 U1 175.4(3) . . ?
Si2 O21 Cs1 95.4(2) . . ?
C21 O22 Si2 133.4(5) . . ?
C25 O23 Si2 132.4(5) . . ?
Si2 O24 Cs1 109.1(2) . . ?
C29 O24 Cs1 121.8(4) . . ?
C29 O24 Si2 128.7(5) . . ?
Si3 O41 U1 159.5(3) . . ?
C41 O42 Si3 133.0(6) . . ?
C45 O43 Si3 133.9(6) . . ?
Si3 O44 Cs1 108.3(2) . 2_667 ?
C49 O44 Cs1 111.7(4) . 2_667 ?
C49 O44 Si3 128.0(5) . . ?
O3 C1 C2 106.6(7) . . ?
O3 C1 C3 108.4(7) . . ?
O3 C1 C4 112.3(7) . . ?
C2 C1 C3 110.3(7) . . ?
C4 C1 C2 109.6(8) . . ?
C4 C1 C3 109.6(8) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 C6 106.0(7) . . ?
O4 C5 C7 109.4(7) . . ?
O4 C5 C8 109.5(7) . . ?
C6 C5 C7 109.7(8) . . ?
C8 C5 C6 111.2(8) . . ?
C8 C5 C7 110.9(8) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 C11 105.0(9) . . ?
O5 C9 C12 105.2(10) . . ?
O5 C9 C13 115.4(9) . . ?
O5 C9 C14 110.5(9) . . ?
O5 C9 C15 105.6(9) . . ?
C10 C9 O5 109.4(10) . . ?
C10 C9 C12 111.5(14) . . ?
C10 C9 C14 113.2(15) . . ?
C11 C9 C15 105.9(12) . . ?
C13 C9 C11 112.0(12) . . ?
C13 C9 C15 112.2(14) . . ?
C14 C9 C12 106.7(14) . . ?
C9 C10 H10S 109.5 . . ?
C9 C10 H10T 109.5 . . ?
C9 C10 H10U 109.5 . . ?
H10S C10 H10T 109.5 . . ?
H10S C10 H10U 109.5 . . ?
H10T C10 H10U 109.5 . . ?
C9 C11 H11J 109.5 . . ?
C9 C11 H11K 109.5 . . ?
C9 C11 H11L 109.5 . . ?
H11J C11 H11K 109.5 . . ?
H11J C11 H11L 109.5 . . ?
H11K C11 H11L 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O22 C21 C22 105.0(8) . . ?
O22 C21 C23 110.1(8) . . ?
O22 C21 C24 106.9(8) . . ?
C23 C21 C22 111.5(10) . . ?
C23 C21 C24 113.9(11) . . ?
C24 C21 C22 108.9(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 111.3(7) . . ?
O23 C25 C27 108.2(8) . . ?
O23 C25 C28 105.6(7) . . ?
C26 C25 C28 108.7(8) . . ?
C27 C25 C26 111.7(8) . . ?
C27 C25 C28 111.3(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C30 105.0(7) . . ?
O24 C29 C31 111.3(7) . . ?
O24 C29 C32 109.0(7) . . ?
C31 C29 C30 111.0(8) . . ?
C31 C29 C32 112.1(8) . . ?
C32 C29 C30 108.2(8) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C42 107.7(10) . . ?
O42 C41 C43 114.7(9) . . ?
O42 C41 C44 104.8(8) . . ?
C42 C41 C43 112.0(11) . . ?
C42 C41 C44 112.9(12) . . ?
C43 C41 C44 104.5(11) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C46 107.0(8) . . ?
O43 C45 C47 111.1(8) . . ?
O43 C45 C48 105.9(9) . . ?
C47 C45 C46 111.0(11) . . ?
C47 C45 C48 113.0(10) . . ?
C48 C45 C46 108.5(10) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C50 111.5(8) . . ?
O44 C49 C51 104.9(7) . . ?
O44 C49 C52 108.3(8) . . ?
C50 C49 C51 112.4(9) . . ?
C50 C49 C52 112.2(9) . . ?
C51 C49 C52 107.2(8) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Cs1 C51 H51A 42.9 2_667 . ?
Cs1 C51 H51B 76.3 2_667 . ?
Cs1 C51 H51C 148.4 2_667 . ?
C49 C51 Cs1 96.8(5) . 2_667 ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
U2 U2 Cs2 176.393(16) 2_676 . ?
O6 U2 U2 37.8(3) . 2_676 ?
O6 U2 U2 34.6(3) 2_676 2_676 ?
O6 U2 Cs2 140.5(4) . . ?
O6 U2 Cs2 146.8(3) 2_676 . ?
O6 U2 O6 72.4(6) . 2_676 ?
O6 U2 O61 100.9(5) . . ?
O6 U2 O81 165.5(4) . . ?
O6 U2 O81 93.5(3) 2_676 . ?
O6 U2 O101 100.2(5) . . ?
O6 U2 O101 138.4(5) 2_676 . ?
O7 U2 Cs2 141.2(5) 2_676 . ?
O7 U2 Cs2 147.9(5) . . ?
O7 U2 O7 70.6(8) 2_676 . ?
O7 U2 O61 100.2(8) 2_676 . ?
O7 U2 O81 139.5(9) . . ?
O7 U2 O81 102.7(7) 2_676 . ?
O7 U2 O101 162.8(5) 2_676 . ?
O7 U2 O101 92.5(5) . . ?
O61 U2 U2 120.97(14) . 2_676 ?
O61 U2 Cs2 55.42(14) . . ?
O61 U2 O6 128.7(5) . 2_676 ?
O61 U2 O7 130.0(9) . . ?
O61 U2 O81 90.3(2) . . ?
O61 U2 O101 92.7(2) . . ?
O81 U2 U2 128.01(14) . 2_676 ?
O81 U2 Cs2 53.87(14) . . ?
O101 U2 U2 125.89(15) . 2_676 ?
O101 U2 Cs2 55.90(15) . . ?
O101 U2 O81 88.3(2) . . ?
Si4 Cs2 C17 111.9(5) . . ?
Si5 Cs2 Si4 98.46(5) . . ?
Si5 Cs2 C17 128.0(5) . . ?
Si6 Cs2 Si4 95.81(6) . . ?
Si6 Cs2 Si5 95.08(5) . . ?
Si6 Cs2 C17 42.6(4) . . ?
O61 Cs2 Si4 24.68(10) . . ?
O61 Cs2 Si5 81.39(11) . . ?
O61 Cs2 Si6 79.71(11) . . ?
O61 Cs2 O101 59.81(14) . . ?
O61 Cs2 O9 101.3(3) . . ?
O61 Cs2 O35 89.2(5) . . ?
O61 Cs2 C17 109.9(4) . . ?
O64 Cs2 Si4 24.85(12) . . ?
O64 Cs2 Si5 108.76(13) . . ?
O64 Cs2 Si6 116.27(14) . . ?
O64 Cs2 O61 48.99(15) . . ?
O64 Cs2 O81 97.80(16) . . ?
O64 Cs2 O101 105.07(16) . . ?
O64 Cs2 O9 141.4(3) . . ?
O64 Cs2 O35 107.9(6) . . ?
O64 Cs2 C17 116.6(5) . . ?
O81 Cs2 Si4 80.39(11) . . ?
O81 Cs2 Si5 24.73(11) . . ?
O81 Cs2 Si6 80.27(12) . . ?
O81 Cs2 O61 59.38(14) . . ?
O81 Cs2 O101 58.39(15) . . ?
O81 Cs2 O9 80.4(4) . . ?
O81 Cs2 O35 105.7(3) . . ?
O81 Cs2 C17 121.3(4) . . ?
O84 Cs2 Si4 119.95(11) . . ?
O84 Cs2 Si5 25.14(10) . . ?
O84 Cs2 Si6 104.11(12) . . ?
O84 Cs2 O61 106.02(15) . . ?
O84 Cs2 O64 122.33(17) . . ?
O84 Cs2 O81 49.48(14) . . ?
O84 Cs2 O101 94.67(16) . . ?
O84 Cs2 O9 85.8(3) . . ?
O84 Cs2 O35 124.7(5) . . ?
O84 Cs2 C17 121.0(5) . . ?
O101 Cs2 Si4 80.87(11) . . ?
O101 Cs2 Si5 77.91(12) . . ?
O101 Cs2 Si6 24.76(10) . . ?
O101 Cs2 O9 41.5(3) . . ?
O101 Cs2 O35 48.0(3) . . ?
O101 Cs2 C17 67.1(4) . . ?
O104 Cs2 Si4 102.8(2) . . ?
O104 Cs2 Si5 116.97(16) . . ?
O104 Cs2 Si6 24.90(14) . . ?
O104 Cs2 O61 95.0(2) . . ?
O104 Cs2 O64 115.0(2) . . ?
O104 Cs2 O81 104.97(18) . . ?
O104 Cs2 O84 118.6(2) . . ?
O104 Cs2 O101 48.95(17) . . ?
O9 Cs2 Si4 120.3(2) . . ?
O9 Cs2 Si5 85.6(4) . . ?
O9 Cs2 Si6 25.2(2) . . ?
O9 Cs2 C17 42.8(6) . . ?
O35 Cs2 Si4 95.8(6) . . ?
O35 Cs2 Si5 120.4(3) . . ?
O35 Cs2 Si6 25.8(3) . . ?
O35 Cs2 O9 38.9(6) . . ?
O35 Cs2 C17 21.6(4) . . ?
O61 Si4 Cs2 56.9(2) . . ?
O61 Si4 O63 113.6(4) . . ?
O61 Si4 O64 105.9(3) . . ?
O62 Si4 Cs2 119.6(3) . . ?
O62 Si4 O61 114.3(4) . . ?
O62 Si4 O63 105.8(4) . . ?
O62 Si4 O64 112.0(4) . . ?
O63 Si4 Cs2 133.5(3) . . ?
O63 Si4 O64 104.9(4) . . ?
O64 Si4 Cs2 50.5(2) . . ?
O81 Si5 Cs2 55.5(2) . . ?
O81 Si5 O82 115.1(3) . . ?
O81 Si5 O83 114.9(3) . . ?
O81 Si5 O84 105.3(3) . . ?
O82 Si5 Cs2 120.1(2) . . ?
O82 Si5 O84 110.3(3) . . ?
O83 Si5 Cs2 133.5(3) . . ?
O83 Si5 O82 105.2(3) . . ?
O83 Si5 O84 105.6(3) . . ?
O84 Si5 Cs2 50.9(2) . . ?
O101 Si6 Cs2 58.8(2) . . ?
O101 Si6 O102 111.2(4) . . ?
O101 Si6 O103 115.3(4) . . ?
O101 Si6 O104 106.8(4) . . ?
O101 Si6 O8 130.0(9) . . ?
O101 Si6 O9 101.0(10) . . ?
O101 Si6 O35 110.3(12) . . ?
O102 Si6 Cs2 133.8(3) . . ?
O102 Si6 O104 105.3(4) . . ?
O103 Si6 Cs2 118.2(3) . . ?
O103 Si6 O102 106.8(4) . . ?
O103 Si6 O104 111.1(5) . . ?
O104 Si6 Cs2 50.1(3) . . ?
O8 Si6 Cs2 169.9(10) . . ?
O8 Si6 O9 106.9(13) . . ?
O8 Si6 O35 109.6(15) . . ?
O9 Si6 Cs2 73.5(10) . . ?
O9 Si6 O35 91.4(14) . . ?
O35 Si6 Cs2 60.3(11) . . ?
U2 O6 U2 107.6(6) . 2_676 ?
U2 O7 U2 109.4(8) 2_676 . ?
U2 O61 Cs2 90.13(17) . . ?
Si4 O61 U2 171.5(4) . . ?
Si4 O61 Cs2 98.4(3) . . ?
C61 O62 Si4 136.7(7) . . ?
C65 O63 Si4 132.3(7) . . ?
Si4 O64 Cs2 104.7(3) . . ?
C69 O64 Cs2 123.8(6) . . ?
C69 O64 Si4 131.5(7) . . ?
U2 O81 Cs2 91.11(18) . . ?
Si5 O81 U2 168.2(3) . . ?
Si5 O81 Cs2 99.7(2) . . ?
C81 O82 Si5 133.0(6) . . ?
C85 O83 Si5 131.5(6) . . ?
Si5 O84 Cs2 104.0(3) . . ?
C89 O84 Cs2 125.0(5) . . ?
C89 O84 Si5 130.8(6) . . ?
U2 O101 Cs2 89.23(18) . . ?
Si6 O101 U2 171.5(4) . . ?
Si6 O101 Cs2 96.4(2) . . ?
C101 O102 Si6 132.7(8) . . ?
C105 O103 Si6 133.0(8) . . ?
Si6 O104 Cs2 105.0(4) . . ?
C109 O104 Cs2 127.5(6) . . ?
C109 O104 Si6 127.0(8) . . ?
O62 C61 C62 104.9(9) . . ?
O62 C61 C63 113.6(9) . . ?
C63 C61 C62 106.3(11) . . ?
C64 C61 O62 107.7(10) . . ?
C64 C61 C62 107.3(12) . . ?
C64 C61 C63 116.2(11) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C66 108.6(11) . . ?
O63 C65 C67 107.5(12) . . ?
O63 C65 C68 114.6(10) . . ?
C66 C65 C67 108.1(13) . . ?
C68 C65 C66 110.4(13) . . ?
C68 C65 C67 107.3(14) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O64 C69 C70 110.9(10) . . ?
O64 C69 C71 108.6(9) . . ?
O64 C69 C72 104.3(9) . . ?
C70 C69 C72 110.7(11) . . ?
C71 C69 C70 112.6(11) . . ?
C71 C69 C72 109.4(11) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O82 C81 C82 111.0(8) . . ?
O82 C81 C83 110.0(9) . . ?
O82 C81 C84 105.8(8) . . ?
C83 C81 C82 110.9(10) . . ?
C83 C81 C84 109.6(9) . . ?
C84 C81 C82 109.4(9) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O83 C85 C86 111.2(8) . . ?
O83 C85 C87 107.6(8) . . ?
O83 C85 C88 106.2(9) . . ?
C87 C85 C86 109.0(11) . . ?
C88 C85 C86 112.9(10) . . ?
C88 C85 C87 109.8(10) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O84 C89 C90 111.4(8) . . ?
O84 C89 C91 106.0(8) . . ?
O84 C89 C92 109.1(9) . . ?
C90 C89 C92 108.5(10) . . ?
C91 C89 C90 111.0(10) . . ?
C91 C89 C92 110.9(10) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O102 C101 C102 105.8(10) . . ?
O102 C101 C103 111.0(10) . . ?
O102 C101 C104 110.9(11) . . ?
C102 C101 C104 110.6(10) . . ?
C103 C101 C102 111.4(10) . . ?
C103 C101 C104 107.2(12) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C101 C104 H10G 109.5 . . ?
C101 C104 H10H 109.5 . . ?
C101 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
O103 C105 C106 106.0(12) . . ?
O103 C105 C107 103.2(12) . . ?
O103 C105 C108 110.6(12) . . ?
C106 C105 C107 114.8(12) . . ?
C106 C105 C108 113.6(12) . . ?
C107 C105 C108 108.1(14) . . ?
C105 C106 H10J 109.5 . . ?
C105 C106 H10K 109.5 . . ?
C105 C106 H10L 109.5 . . ?
H10J C106 H10K 109.5 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?
C105 C107 H10M 109.5 . . ?
C105 C107 H10N 109.5 . . ?
C105 C107 H10O 109.5 . . ?
H10M C107 H10N 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
C105 C108 H10P 109.5 . . ?
C105 C108 H10Q 109.5 . . ?
C105 C108 H10R 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
O104 C109 C110 115.4(10) . . ?
O104 C109 C111 108.9(12) . . ?
O104 C109 C112 102.7(10) . . ?
C110 C109 C111 110.9(10) . . ?
C110 C109 C112 111.2(11) . . ?
C112 C109 C111 107.1(12) . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C109 C112 H11G 109.5 . . ?
C109 C112 H11H 109.5 . . ?
C109 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C122 C121 C126 124(2) . . ?
C122 C121 C127 128(2) . . ?
C126 C121 C127 109(2) . . ?
C121 C122 H122 119.8 . . ?
C121 C122 C123 120(2) . . ?
C123 C122 H122 119.8 . . ?
C122 C123 H123 123.2 . . ?
C124 C123 C122 114(2) . . ?
C124 C123 H123 123.2 . . ?
C123 C124 H124 118.5 . . ?
C125 C124 C123 123(2) . . ?
C125 C124 H124 118.5 . . ?
C124 C125 H125 117.1 . . ?
C126 C125 C124 126(2) . . ?
C126 C125 H125 117.1 . . ?
C121 C126 H126 123.3 . . ?
C125 C126 C121 113(2) . . ?
C125 C126 H126 123.3 . . ?
C121 C127 H12D 109.5 . . ?
C121 C127 H12E 109.5 . . ?
C121 C127 H12F 109.5 . . ?
H12D C127 H12E 109.5 . . ?
H12D C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
C20 O8 Si6 138(2) . . ?
Si6 O9 Cs2 81.3(9) . . ?
C39 O9 Cs2 130.7(18) . . ?
C39 O9 Si6 131(2) . . ?
Si6 O35 Cs2 93.8(12) . . ?
C17 O35 Cs2 103.7(19) . . ?
C17 O35 Si6 126(2) . . ?
O35 C17 Cs2 54.7(16) . . ?
O35 C17 C19 96(2) . . ?
O35 C17 C18 128(3) . . ?
O35 C17 C16 101(3) . . ?
C19 C17 Cs2 77.9(19) . . ?
C18 C17 Cs2 85.7(19) . . ?
C18 C17 C19 109(2) . . ?
C18 C17 C16 109(2) . . ?
C16 C17 Cs2 155(3) . . ?
C16 C17 C19 114(4) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C20 C35 H35A 109.5 . . ?
C20 C35 H35B 109.5 . . ?
C20 C35 H35C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C20 C33 H33A 109.5 . . ?
C20 C33 H33B 109.5 . . ?
C20 C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C20 C34 H34A 109.5 . . ?
C20 C34 H34B 109.5 . . ?
C20 C34 H34C 109.5 . . ?
O8 C20 C35 106(3) . . ?
O8 C20 C33 105(3) . . ?
O8 C20 C34 101(3) . . ?
C35 C20 C33 109(2) . . ?
C35 C20 C34 108(2) . . ?
C33 C20 C34 125(4) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C36 H36A 109.5 . . ?
C39 C36 H36B 109.5 . . ?
C39 C36 H36C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C37 H37A 109.5 . . ?
C39 C37 H37B 109.5 . . ?
C39 C37 H37C 109.5 . . ?
O9 C39 C36 102(3) . . ?
O9 C39 C38 108.5(16) . . ?
O9 C39 C37 137(4) . . ?
C36 C39 C38 101(2) . . ?
C36 C39 C37 102(2) . . ?
C37 C39 C38 100.9(19) . . ?

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
Cs1 Si1 O3 C1 174.5(7) . . . . ?
Cs1 Si1 O4 C5 155.1(6) . . . . ?
Cs1 Si1 O5 C9 -22.7(8) . . . . ?
Cs1 Si2 O22 C21 156.4(6) . . . . ?
Cs1 Si2 O23 C25 -33.1(8) . . . . ?
Cs1 Si2 O24 C29 -172.4(7) . . . . ?
Cs1 Si3 O41 U1 -2.4(9) 2_667 . . . ?
Cs1 Si3 O42 C41 104.2(8) 2_667 . . . ?
Cs1 Si3 O43 C45 162.4(7) 2_667 . . . ?
Cs1 Si3 O44 C49 138.9(8) 2_667 . . . ?
Cs1 O3 C1 C2 -26.2(8) . . . . ?
Cs1 O3 C1 C3 92.6(7) . . . . ?
Cs1 O3 C1 C4 -146.3(6) . . . . ?
Cs1 O24 C29 C30 -2.6(9) . . . . ?
Cs1 O24 C29 C31 -122.8(6) . . . . ?
Cs1 O24 C29 C32 113.1(7) . . . . ?
Cs1 O44 C49 C50 93.0(8) 2_667 . . . ?
Cs1 O44 C49 C51 -28.9(8) 2_667 . . . ?
Cs1 O44 C49 C52 -143.1(6) 2_667 . . . ?
Si1 O3 C1 C2 159.7(6) . . . . ?
Si1 O3 C1 C3 -81.5(8) . . . . ?
Si1 O3 C1 C4 39.7(10) . . . . ?
Si1 O4 C5 C6 -167.0(6) . . . . ?
Si1 O4 C5 C7 74.8(9) . . . . ?
Si1 O4 C5 C8 -46.9(10) . . . . ?
Si1 O5 C9 C10 156.3(13) . . . . ?
Si1 O5 C9 C11 -161.2(10) . . . . ?
Si1 O5 C9 C12 -83.8(13) . . . . ?
Si1 O5 C9 C13 -37.4(15) . . . . ?
Si1 O5 C9 C14 31.0(14) . . . . ?
Si1 O5 C9 C15 87.2(11) . . . . ?
Si2 O22 C21 C22 -154.5(8) . . . . ?
Si2 O22 C21 C23 -34.3(13) . . . . ?
Si2 O22 C21 C24 90.0(10) . . . . ?
Si2 O23 C25 C26 31.0(12) . . . . ?
Si2 O23 C25 C27 -92.1(9) . . . . ?
Si2 O23 C25 C28 148.7(7) . . . . ?
Si2 O24 C29 C30 168.9(6) . . . . ?
Si2 O24 C29 C31 48.8(9) . . . . ?
Si2 O24 C29 C32 -75.3(9) . . . . ?
Si3 O42 C41 C42 143.4(10) . . . . ?
Si3 O42 C41 C43 17.9(15) . . . . ?
Si3 O42 C41 C44 -96.2(11) . . . . ?
Si3 O43 C45 C46 -87.9(11) . . . . ?
Si3 O43 C45 C47 33.3(14) . . . . ?
Si3 O43 C45 C48 156.4(8) . . . . ?
Si3 O44 C49 C50 -44.7(11) . . . . ?
Si3 O44 C49 C51 -166.7(6) . . . . ?
Si3 O44 C49 C52 79.1(9) . . . . ?
O2 Si1 O3 Cs1 -11.5(3) . . . . ?
O2 Si1 O3 C1 163.0(6) . . . . ?
O2 Si1 O4 C5 83.2(7) . . . . ?
O2 Si1 O5 C9 45.4(8) . . . . ?
O3 Si1 O2 Cs1 9.6(3) . . . . ?
O3 Si1 O4 C5 -160.1(7) . . . . ?
O3 Si1 O5 C9 -74.1(8) . . . . ?
O4 Si1 O2 Cs1 125.7(2) . . . . ?
O4 Si1 O3 Cs1 -134.3(2) . . . . ?
O4 Si1 O3 C1 40.2(7) . . . . ?
O4 Si1 O5 C9 172.6(7) . . . . ?
O5 Si1 O2 Cs1 -112.6(3) . . . . ?
O5 Si1 O3 Cs1 112.5(3) . . . . ?
O5 Si1 O3 C1 -73.1(7) . . . . ?
O5 Si1 O4 C5 -42.9(7) . . . . ?
O21 Si2 O22 C21 82.9(8) . . . . ?
O21 Si2 O23 C25 33.9(9) . . . . ?
O21 Si2 O24 Cs1 -20.8(3) . . . . ?
O21 Si2 O24 C29 166.8(6) . . . . ?
O22 Si2 O21 Cs1 132.5(3) . . . . ?
O22 Si2 O23 C25 161.1(8) . . . . ?
O22 Si2 O24 Cs1 -142.5(3) . . . . ?
O22 Si2 O24 C29 45.1(7) . . . . ?
O23 Si2 O21 Cs1 -104.7(3) . . . . ?
O23 Si2 O22 C21 -43.2(9) . . . . ?
O23 Si2 O24 Cs1 102.4(3) . . . . ?
O23 Si2 O24 C29 -70.0(7) . . . . ?
O24 Si2 O21 Cs1 17.5(3) . . . . ?
O24 Si2 O22 C21 -161.5(8) . . . . ?
O24 Si2 O23 C25 -85.1(8) . . . . ?
O41 Si3 O42 C41 -178.0(8) . . . . ?
O41 Si3 O43 C45 36.3(10) . . . . ?
O41 Si3 O44 Cs1 -54.6(3) . . . 2_667 ?
O41 Si3 O44 C49 84.3(7) . . . . ?
O42 Si3 O41 U1 -78.3(10) . . . . ?
O42 Si3 O43 C45 -85.2(9) . . . . ?
O42 Si3 O44 Cs1 61.2(3) . . . 2_667 ?
O42 Si3 O44 C49 -159.9(7) . . . . ?
O43 Si3 O41 U1 157.2(9) . . . . ?
O43 Si3 O42 C41 -52.0(9) . . . . ?
O43 Si3 O44 Cs1 179.5(3) . . . 2_667 ?
O43 Si3 O44 C49 -41.7(7) . . . . ?
O44 Si3 O41 U1 36.5(11) . . . . ?
O44 Si3 O42 C41 61.5(9) . . . . ?
O44 Si3 O43 C45 161.5(8) . . . . ?
O44 C49 C51 Cs1 24.5(7) . . . 2_667 ?
C50 C49 C51 Cs1 -96.8(8) . . . 2_667 ?
C52 C49 C51 Cs1 139.5(7) . . . 2_667 ?
Cs2 Si4 O62 C61 25.1(11) . . . . ?
Cs2 Si4 O63 C65 -141.9(9) . . . . ?
Cs2 Si4 O64 C69 -179.3(10) . . . . ?
Cs2 Si5 O81 U2 156(2) . . . . ?
Cs2 Si5 O82 C81 26.1(9) . . . . ?
Cs2 Si5 O83 C85 -149.7(7) . . . . ?
Cs2 Si5 O84 C89 174.6(9) . . . . ?
Cs2 Si6 O102 C101 -147.8(8) . . . . ?
Cs2 Si6 O103 C105 23.0(12) . . . . ?
Cs2 Si6 O104 C109 -172.3(13) . . . . ?
Cs2 Si6 O8 C20 -111(5) . . . . ?
Cs2 Si6 O9 C39 138(3) . . . . ?
Cs2 Si6 O35 C17 110(3) . . . . ?
Cs2 O64 C69 C70 138.7(9) . . . . ?
Cs2 O64 C69 C71 -97.1(10) . . . . ?
Cs2 O64 C69 C72 19.5(12) . . . . ?
Cs2 O84 C89 C90 128.9(8) . . . . ?
Cs2 O84 C89 C91 8.1(11) . . . . ?
Cs2 O84 C89 C92 -111.3(9) . . . . ?
Cs2 O104 C109 C110 -93.7(11) . . . . ?
Cs2 O104 C109 C111 140.8(9) . . . . ?
Cs2 O104 C109 C112 27.5(14) . . . . ?
Cs2 O9 C39 C36 40(3) . . . . ?
Cs2 O9 C39 C38 -67(3) . . . . ?
Cs2 O9 C39 C37 162(2) . . . . ?
Cs2 O35 C17 C19 -71(2) . . . . ?
Cs2 O35 C17 C18 48(3) . . . . ?
Cs2 O35 C17 C16 173(3) . . . . ?
Si4 O62 C61 C62 153.2(9) . . . . ?
Si4 O62 C61 C63 37.5(15) . . . . ?
Si4 O62 C61 C64 -92.7(13) . . . . ?
Si4 O63 C65 C66 151.5(10) . . . . ?
Si4 O63 C65 C67 -91.7(13) . . . . ?
Si4 O63 C65 C68 27.5(18) . . . . ?
Si4 O64 C69 C70 -42.2(14) . . . . ?
Si4 O64 C69 C71 82.0(12) . . . . ?
Si4 O64 C69 C72 -161.4(9) . . . . ?
Si5 O82 C81 C82 -36.3(13) . . . . ?
Si5 O82 C81 C83 86.8(11) . . . . ?
Si5 O82 C81 C84 -154.9(7) . . . . ?
Si5 O83 C85 C86 32.6(13) . . . . ?
Si5 O83 C85 C87 -86.7(11) . . . . ?
Si5 O83 C85 C88 155.7(8) . . . . ?
Si5 O84 C89 C90 -44.7(12) . . . . ?
Si5 O84 C89 C91 -165.5(8) . . . . ?
Si5 O84 C89 C92 75.0(12) . . . . ?
Si6 O102 C101 C102 147.9(9) . . . . ?
Si6 O102 C101 C103 26.9(15) . . . . ?
Si6 O102 C101 C104 -92.2(13) . . . . ?
Si6 O103 C105 C106 79.0(13) . . . . ?
Si6 O103 C105 C107 -160.0(10) . . . . ?
Si6 O103 C105 C108 -44.6(17) . . . . ?
Si6 O104 C109 C110 76.9(13) . . . . ?
Si6 O104 C109 C111 -48.6(15) . . . . ?
Si6 O104 C109 C112 -161.9(10) . . . . ?
Si6 O8 C20 C35 34(4) . . . . ?
Si6 O8 C20 C33 -82(4) . . . . ?
Si6 O8 C20 C34 147(4) . . . . ?
Si6 O9 C39 C36 -79(3) . . . . ?
Si6 O9 C39 C38 174(2) . . . . ?
Si6 O9 C39 C37 43(5) . . . . ?
Si6 O35 C17 Cs2 -105(3) . . . . ?
Si6 O35 C17 C19 -176(3) . . . . ?
Si6 O35 C17 C18 -57(4) . . . . ?
Si6 O35 C17 C16 68(4) . . . . ?
O61 Si4 O62 C61 -39.4(11) . . . . ?
O61 Si4 O63 C65 -75.8(10) . . . . ?
O61 Si4 O64 Cs2 14.2(4) . . . . ?
O61 Si4 O64 C69 -165.0(9) . . . . ?
O62 Si4 O61 Cs2 110.7(3) . . . . ?
O62 Si4 O63 C65 50.4(10) . . . . ?
O62 Si4 O64 Cs2 -110.9(3) . . . . ?
O62 Si4 O64 C69 69.8(10) . . . . ?
O63 Si4 O61 Cs2 -127.7(3) . . . . ?
O63 Si4 O62 C61 -165.2(9) . . . . ?
O63 Si4 O64 Cs2 134.7(3) . . . . ?
O63 Si4 O64 C69 -44.5(10) . . . . ?
O64 Si4 O61 Cs2 -13.1(4) . . . . ?
O64 Si4 O62 C61 81.0(10) . . . . ?
O64 Si4 O63 C65 169.0(10) . . . . ?
O81 Si5 O82 C81 -37.1(9) . . . . ?
O81 Si5 O83 C85 -84.5(8) . . . . ?
O81 Si5 O84 Cs2 11.9(3) . . . . ?
O81 Si5 O84 C89 -173.4(8) . . . . ?
O82 Si5 O81 U2 -93.2(18) . . . . ?
O82 Si5 O81 Cs2 110.5(3) . . . . ?
O82 Si5 O83 C85 43.2(9) . . . . ?
O82 Si5 O84 Cs2 -112.8(3) . . . . ?
O82 Si5 O84 C89 61.8(8) . . . . ?
O83 Si5 O81 U2 29.3(19) . . . . ?
O83 Si5 O81 Cs2 -127.0(3) . . . . ?
O83 Si5 O82 C81 -164.7(8) . . . . ?
O83 Si5 O84 Cs2 134.0(3) . . . . ?
O83 Si5 O84 C89 -51.4(8) . . . . ?
O84 Si5 O81 U2 145.1(18) . . . . ?
O84 Si5 O81 Cs2 -11.2(3) . . . . ?
O84 Si5 O82 C81 81.9(8) . . . . ?
O84 Si5 O83 C85 159.9(8) . . . . ?
O101 Si6 O102 C101 -81.3(10) . . . . ?
O101 Si6 O103 C105 -43.6(12) . . . . ?
O101 Si6 O104 Cs2 16.8(5) . . . . ?
O101 Si6 O104 C109 -155.5(10) . . . . ?
O101 Si6 O8 C20 37(4) . . . . ?
O101 Si6 O9 Cs2 -52.6(5) . . . . ?
O101 Si6 O9 C39 85(3) . . . . ?
O101 Si6 O35 Cs2 32.1(11) . . . . ?
O101 Si6 O35 C17 142(3) . . . . ?
O102 Si6 O101 Cs2 -129.3(4) . . . . ?
O102 Si6 O103 C105 -167.6(11) . . . . ?
O102 Si6 O104 Cs2 135.0(4) . . . . ?
O102 Si6 O104 C109 -37.3(11) . . . . ?
O103 Si6 O101 Cs2 109.0(4) . . . . ?
O103 Si6 O102 C101 45.2(11) . . . . ?
O103 Si6 O104 Cs2 -109.7(5) . . . . ?
O103 Si6 O104 C109 78.0(11) . . . . ?
O104 Si6 O101 Cs2 -15.0(4) . . . . ?
O104 Si6 O102 C101 163.4(10) . . . . ?
O104 Si6 O103 C105 78.0(12) . . . . ?
C121 C122 C123 C124 3(3) . . . . ?
C122 C121 C126 C125 2(3) . . . . ?
C122 C123 C124 C125 -1(3) . . . . ?
C123 C124 C125 C126 -1(3) . . . . ?
C124 C125 C126 C121 0(3) . . . . ?
C126 C121 C122 C123 -4(3) . . . . ?
C127 C121 C122 C123 171.8(18) . . . . ?
C127 C121 C126 C125 -174.3(16) . . . . ?
O8 Si6 O101 Cs2 -173.8(13) . . . . ?
O8 Si6 O9 Cs2 169.4(10) . . . . ?
O8 Si6 O9 C39 -53(3) . . . . ?
O8 Si6 O35 Cs2 -178.6(10) . . . . ?
O8 Si6 O35 C17 -68(3) . . . . ?
O9 Si6 O101 Cs2 62.9(10) . . . . ?
O9 Si6 O8 C20 158(3) . . . . ?
O9 Si6 O35 Cs2 -70.1(12) . . . . ?
O9 Si6 O35 C17 40(3) . . . . ?
O35 Si6 O101 Cs2 -32.7(12) . . . . ?
O35 Si6 O8 C20 -104(4) . . . . ?
O35 Si6 O9 Cs2 58.5(12) . . . . ?
O35 Si6 O9 C39 -164(3) . . . . ?

_olex2_date_sample_data_collection 2022-01-11
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.455
_oxdiff_exptl_absorpt_empirical_full_min 0.656

# start Validation Reply Form
_vrf_PLAT910_nj845               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         21 Note  
RESPONSE: These missing reflections are affected by the beamstop.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_nj844
_database_code_depnum_ccdc_archive 'CCDC 2154523'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2022-02-24 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_audit_creation_date             2022-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H162 O26 Rb2 Si6 U2, 2(C7 H8)'
_chemical_formula_sum            'C86 H178 O26 Rb2 Si6 U2'
_chemical_formula_weight         2443.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C86 H172 O26 Si6 Rb2 U2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.4688 1.6079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.4840(2)
_cell_length_b                   17.5730(3)
_cell_length_c                   25.4883(4)
_cell_angle_alpha                79.6962(13)
_cell_angle_beta                 89.4157(13)
_cell_angle_gamma                67.0260(16)
_cell_volume                     5863.85(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    42188
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      75.9620
_cell_measurement_theta_min      3.4940
_shelx_estimated_absorpt_T_max   0.180
_shelx_estimated_absorpt_T_min   0.107
_exptl_absorpt_coefficient_mu    9.795
_exptl_absorpt_correction_T_max  0.280
_exptl_absorpt_correction_T_min  0.104
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale green'
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2488
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 1 0.1125
-1 -1 0 0.1305
-2 -1 1 0.1365
0 1 1 0.1806
-2 0 1 0.1522
-2 -2 -1 0.1509
5 11 8 0.1118
8 9 5 0.1297
-9 -5 0 0.1464
-9 0 4 0.1522
-8 -4 -8 0.1773
-7 3 -2 0.1924
2 -10 -5 0.1171
7 8 9 0.1212
5 10 9 0.1111
0 0 -16 0.1630
1 5 -13 0.1717
-4 -11 -3 0.1299
-1 -3 -16 0.1585
3 10 -4 0.1747
-2 -7 12 0.0940
0 2 17 0.1186
0 0 -16 0.1570
2 5 -14 0.1694
2 -5 -14 0.1317
6 2 -12 0.1622
7 10 0 0.1425
1 -9 -9 0.1089
1 -10 0 0.1142
-6 -2 -12 0.1827
-5 4 -8 0.1996
3 -1 -16 0.1447
4 4 -13 0.1578

_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.267
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0027 2.0019 0.9990 -0.0342 -0.0382 -0.1759
-1.0010 -1.0013 0.0009 0.0465 0.0749 0.0788
-2.0002 -1.0021 1.0017 0.1051 0.1865 0.0604
0.0017 1.0005 0.9999 0.0122 0.0367 -0.0971
-1.9987 -0.0015 1.0019 0.0599 0.2272 -0.0151
-2.0021 -2.0025 -0.9979 0.0354 0.1539 0.1791
4.9846 10.6112 7.7385 -0.0406 -0.1742 -0.9839
7.6118 9.3409 5.3442 -0.1237 -0.5205 -0.8448
-9.4002 -4.6218 -0.0791 0.2149 0.8993 0.3808
-8.5130 0.0295 3.9039 0.2325 0.9708 -0.0590
-8.3402 -4.1510 -7.7013 -0.2459 0.8263 0.5067
-6.9451 3.2216 -2.4743 -0.2804 0.9453 -0.1669
1.5656 -9.5624 -4.6538 0.1634 -0.5533 0.8168
7.0479 8.1935 9.2716 0.1547 -0.5179 -0.8414
5.1444 10.0493 9.1673 0.0668 -0.2213 -0.9729
-0.4979 -0.0236 -16.1620 -0.9278 0.1212 0.3529
1.1109 5.0252 -13.1844 -0.9868 0.1294 -0.0975
-3.5252 -11.4048 -3.1358 0.3396 -0.0455 0.9395
-1.4779 -3.2643 -16.3366 -0.7901 0.1029 0.6043
2.9599 10.2770 -4.3091 -0.7161 0.0946 -0.6916
-2.4992 -6.5554 11.6200 0.9676 -0.0250 0.2513
0.3718 2.1485 16.5376 0.8534 -0.0213 -0.5209
0.3419 -0.0472 -16.2852 -0.9347 0.0235 0.3546
1.9037 4.6868 -13.6228 -0.9976 0.0256 -0.0651
2.1321 -5.2752 -14.3233 -0.5873 -0.4051 0.7007
6.0812 2.1816 -12.4401 -0.8208 -0.5649 0.0847
6.5889 10.4399 -0.1592 -0.4888 -0.3353 -0.8054
1.3165 -8.9760 -9.0320 -0.1147 -0.4831 0.8680
1.2266 -9.5852 0.4614 0.4589 -0.5355 0.7090
-6.2568 -2.3254 -12.0050 -0.5782 0.6770 0.4553
-4.7311 4.2548 -7.9444 -0.6442 0.7531 -0.1338
2.5811 -0.6760 -15.8619 -0.8844 -0.2630 0.3856
4.4001 4.2098 -13.2571 -0.9577 -0.2842 -0.0451

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            68433
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.112
_diffrn_reflns_theta_min         2.999
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  18.00   1.00    3.00    --  -40.41  96.00  50.00   90
  2  ω     40.00  79.00   1.00    3.00    --   40.41 -96.00 -58.00   39
  3  ω    114.00 141.00   1.00   12.00    --  112.00  96.00  50.00   27
  4  ω     79.00 106.00   1.00   12.00    --  112.00 -96.00 -58.00   27
  5  ω   -113.00 -22.00   1.00    3.00    --  -40.41 -38.00 -30.00   91
  6  ω    -63.00  26.00   1.00    3.00    --  -40.41  38.00 -30.00   89
  7  ω     17.00 112.00   1.00    3.00    --   40.41  57.00-180.00   95
  8  ω     17.00  42.00   1.00    3.00    --   40.41  38.00 -60.00   25
  9  ω     29.00  75.00   1.00    3.00    --   40.41-125.00-120.00   46
 10  ω     29.00  72.00   1.00   12.00    --  112.00 -94.00 -30.00   43
 11  ω    134.00 177.00   1.00   12.00    --  112.00  30.00 120.00   43
 12  ω     82.00 128.00   1.00   12.00    --  112.00 -45.00 -60.00   46
 13  ω     58.00 108.00   1.00   12.00    --  112.00-111.00-180.00   50
 14  ω    128.00 178.00   1.00   12.00    --  112.00  30.00   0.00   50
 15  ω     51.00 109.00   1.00   12.00    --  112.00-111.00  60.00   58
 16  ω     59.00 104.00   1.00   12.00    --  112.00 -94.00-150.00   45
 17  ω     63.00 111.00   1.00   12.00    --  112.00 -45.00  30.00   48
 18  ω     38.00  70.00   1.00   12.00    --  112.00-111.00 -60.00   32
 19  ω    101.00 128.00   1.00   12.00    --  112.00  30.00 120.00   27
 20  ω    109.00 169.00   1.00   12.00    --  112.00 111.00-120.00   60
 21  ω     80.00 109.00   1.00   12.00    --  112.00-111.00-150.00   29
 22  ω     99.00 126.00   1.00   12.00    --  112.00  30.00   0.00   27
 23  ω    105.00 166.00   1.00   12.00    --  112.00 111.00-180.00   61
 24  ω    105.00 150.00   1.00   12.00    --  112.00 111.00 120.00   45
 25  ω     41.00  66.00   1.00   12.00    --  112.00 -61.00-180.00   25
 26  ω     87.00 137.00   1.00   12.00    --  112.00 -61.00-180.00   50
 27  ω     47.00  77.00   1.00   12.00    --  112.00 -94.00-180.00   30
 28  ω     63.00 133.00   1.00   12.00    --  112.00 178.00-120.00   70
 29  ω     84.00 171.00   1.00   12.00    --  112.00  30.00  60.00   87
 30  ω    103.00 137.00   1.00   12.00    --  112.00  77.00 -90.00   34
 31  ω     29.00  79.00   1.00   12.00    --  112.00 -94.00-120.00   50
 32  ω     76.00 109.00   1.00   12.00    --  112.00-111.00  90.00   33
 33  ω     46.00 107.00   1.00   12.00    --  112.00-111.00  30.00   61
 34  ω     83.00 109.00   1.00   12.00    --  112.00-111.00 -60.00   26
 35  ω    132.00 174.00   1.00   12.00    --  112.00  77.00  30.00   42
 36  ω     65.00  90.00   1.00   12.00    --  112.00 178.00 -30.00   25
 37  ω    128.00 166.00   1.00   12.00    --  112.00  45.00-180.00   38
 38  ω     68.00 107.00   1.00   12.00    --  112.00-111.00   0.00   39
 39  ω     45.00  70.00   1.00   12.00    --  112.00 -45.00 -60.00   25
 40  ω     37.00  64.00   1.00   12.00    --  112.00-111.00 -90.00   27
 41  ω     66.00 109.00   1.00   12.00    --  112.00-111.00 -90.00   43
 42  ω     53.00  78.00   1.00   12.00    --  112.00-111.00 150.00   25
 43  ω     31.00 107.00   1.00   12.00    --  112.00 -94.00  90.00   76
 44  ω     61.00  88.00   1.00   12.00    --  112.00 -94.00 120.00   27
 45  ω     43.00 139.00   1.00   12.00    --  112.00 -30.00  60.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0011001000
_diffrn_orient_matrix_UB_12      -0.0452503000
_diffrn_orient_matrix_UB_13      0.0575050000
_diffrn_orient_matrix_UB_21      -0.1157263000
_diffrn_orient_matrix_UB_22      0.0408613000
_diffrn_orient_matrix_UB_23      -0.0039933000
_diffrn_orient_matrix_UB_31      -0.0032484000
_diffrn_orient_matrix_UB_32      -0.0754245000
_diffrn_orient_matrix_UB_33      -0.0216245000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21871
_reflns_number_total             23858
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.019
_refine_diff_density_min         -2.322
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.000048(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1228
_refine_ls_number_reflns         23858
_refine_ls_number_restraints     1603
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0566P)²+17.4889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1093
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 U1-O7 \\sim U1-O5 \\sim U1-O6 \\sim U2-O6 \\sim U2-O5 \\sim U2-O7 \\sim U2-O8
\\sim U1-O8
 with sigma of 0.02
 C50-C51 \\sim C51-C52 \\sim C50-C52
 with sigma of 0.02
 O44-C16 \\sim O44-C49
 with sigma of 0.02
 C19-C16 \\sim C17-C16 \\sim C37-C16 \\sim C50-C49 \\sim C51-C49 \\sim C52-C49
 with sigma of 0.02
 C17-C19 \\sim C19-C37 \\sim C17-C37
 with sigma of 0.02
 C13-C15 \\sim C15-C14 \\sim C13-C14
 with sigma of 0.02
 C110-C111 \\sim C111-C112 \\sim C110-C112
 with sigma of 0.02
 C110-C109 \\sim C13-C109 \\sim C111-C109 \\sim C14-C109 \\sim C112-C109 \\sim
C15-C109
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O5 \\sim O6 \\sim O7 \\sim O8: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C128 \\sim C129 \\sim C130 \\sim C131 \\sim C132 \\sim C133 \\sim C134: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C16 \\sim C17 \\sim C19 \\sim C37 \\sim C49 \\sim C50 \\sim C51 \\sim C52:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C13 \\sim C14 \\sim C15 \\sim C109 \\sim C110 \\sim C111 \\sim C112: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O6)=Sof(O8)=1-FVAR(1)
 Sof(O5)=Sof(O7)=FVAR(1)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=1-FVAR(2)
 Sof(C110)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C111)=Sof(H11G)=Sof(H11H)=
 Sof(H11I)=Sof(C112)=Sof(H11J)=Sof(H11K)=Sof(H11L)=FVAR(2)
 Sof(C16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=1-FVAR(3)
 Sof(C49)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C51)=Sof(H51A)=Sof(H51B)=
 Sof(H51C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=FVAR(3)
 Fixed X: U1(0.737889) U2(0.69263)
 Fixed Y: U1(0.3807) U2(0.58012)
 Fixed Z: U1(0.28168) U2(0.21527)
6.a Aromatic/amide H refined with riding coordinates:
 C122(H122), C123(H123), C124(H124), C125(H125), C126(H126), C129(H129),
 C130(H130), C131(H131), C132(H132), C133(H133)
6.b Fitted hexagon refined as free rotating group:
 C121(C122,C123,C124,C125,C126)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C37(H37A,H37B,H37C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C),
 C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,H90B,
 H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C102(H10D,H10E,H10F),
 C103(H10G,H10H,H10I), C104(H10J,H10K,H10L), C106(H10M,H10N,H10O), C107(H10P,
 H10Q,H10R), C108(H10S,H10T,H10U), C110(H11D,H11E,H11F), C111(H11G,H11H,H11I),
 C112(H11J,H11K,H11L), C127(H12D,H12E,H12F), C134(H13D,H13E,H13F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.737889 0.380700 0.281680 0.02500(5) Uani 1 1 d D . . . .
U2 U 0.692630 0.580120 0.215270 0.02582(5) Uani 1 1 d D . . . .
Rb1 Rb 0.79658(3) 0.16149(3) 0.35148(2) 0.03192(9) Uani 1 1 d . . . . .
Rb2 Rb 0.64167(4) 0.79843(3) 0.14714(2) 0.03442(10) Uani 1 1 d . . . . .
Si1 Si 0.98131(10) 0.19798(8) 0.26490(5) 0.0334(3) Uani 1 1 d . . . . .
Si2 Si 0.57339(10) 0.26115(8) 0.26229(5) 0.0327(3) Uani 1 1 d . . . . .
Si3 Si 0.75063(11) 0.31668(8) 0.43336(5) 0.0336(3) Uani 1 1 d . . . . .
Si4 Si 0.46504(10) 0.76988(8) 0.24124(5) 0.0326(3) Uani 1 1 d . . . . .
Si5 Si 0.87523(10) 0.68403(9) 0.22596(6) 0.0370(3) Uani 1 1 d . . . . .
Si6 Si 0.64854(11) 0.65272(9) 0.06359(5) 0.0357(3) Uani 1 1 d . . . . .
O1 O 0.8795(3) 0.2716(2) 0.27507(15) 0.0382(7) Uani 1 1 d . . . . .
O2 O 0.9700(3) 0.1102(2) 0.29340(14) 0.0366(6) Uani 1 1 d . . . . .
O3 O 0.9992(3) 0.1908(2) 0.20263(14) 0.0407(7) Uani 1 1 d . . . . .
O4 O 1.0820(3) 0.2025(3) 0.28860(16) 0.0460(8) Uani 1 1 d . . . . .
O5 O 0.7140(5) 0.4534(3) 0.2047(2) 0.0482(13) Uani 0.664(6) 1 d D U P A 1
O6 O 0.6297(9) 0.4882(6) 0.2248(4) 0.0454(17) Uani 0.336(6) 1 d D U P A 2
O7 O 0.7158(5) 0.5075(3) 0.2924(2) 0.0471(13) Uani 0.664(6) 1 d D U P A 1
O8 O 0.7969(10) 0.4759(6) 0.2750(5) 0.0481(18) Uani 0.336(6) 1 d D U P A 2
O21 O 0.6431(3) 0.3076(2) 0.27423(14) 0.0379(7) Uani 1 1 d . . . . .
O22 O 0.4556(3) 0.3066(2) 0.27304(16) 0.0415(7) Uani 1 1 d . . . . .
O23 O 0.6160(3) 0.1712(2) 0.30555(14) 0.0363(6) Uani 1 1 d . . . . .
O24 O 0.5766(3) 0.2446(2) 0.20151(14) 0.0399(7) Uani 1 1 d . . . . .
O41 O 0.7471(3) 0.3359(2) 0.36962(13) 0.0347(6) Uani 1 1 d . . . . .
O42 O 0.8303(3) 0.3408(2) 0.46358(14) 0.0418(7) Uani 1 1 d . . . . .
O43 O 0.6426(3) 0.3624(2) 0.45726(14) 0.0383(7) Uani 1 1 d . . . . .
O44 O 0.7914(3) 0.2133(2) 0.44999(14) 0.0445(8) Uani 1 1 d D . . . .
O61 O 0.5626(3) 0.6939(2) 0.22887(15) 0.0381(7) Uani 1 1 d . . . . .
O62 O 0.3591(3) 0.7626(2) 0.23039(15) 0.0410(7) Uani 1 1 d . . . . .
O63 O 0.4656(3) 0.7859(2) 0.30197(14) 0.0399(7) Uani 1 1 d . . . . .
O64 O 0.4616(3) 0.8531(2) 0.19783(14) 0.0379(7) Uani 1 1 d . . . . .
O81 O 0.7997(3) 0.6440(2) 0.21663(14) 0.0359(7) Uani 1 1 d . . . . .
O82 O 0.9009(3) 0.6861(3) 0.28748(17) 0.0514(9) Uani 1 1 d . . . . .
O83 O 0.8185(3) 0.7839(2) 0.19747(17) 0.0444(7) Uani 1 1 d . . . . .
O84 O 0.9832(3) 0.6405(2) 0.20086(15) 0.0406(7) Uani 1 1 d . . . . .
O101 O 0.6675(3) 0.6283(2) 0.12721(13) 0.0376(7) Uani 1 1 d . . . . .
O102 O 0.5469(3) 0.6470(3) 0.04099(14) 0.0426(7) Uani 1 1 d . . . . .
O103 O 0.7390(3) 0.5992(3) 0.03031(14) 0.0432(7) Uani 1 1 d . . . . .
O104 O 0.6423(3) 0.7500(2) 0.04877(14) 0.0441(8) Uani 1 1 d . . . . .
C1 C 1.0347(4) 0.0228(3) 0.2949(2) 0.0414(10) Uani 1 1 d . . . . .
C2 C 1.1355(5) 0.0019(4) 0.3234(3) 0.0559(14) Uani 1 1 d . . . . .
H2A H 1.176347 -0.058464 0.327251 0.084 Uiso 1 1 calc R U . . .
H2B H 1.124915 0.016987 0.358864 0.084 Uiso 1 1 calc R U . . .
H2C H 1.170345 0.033850 0.302560 0.084 Uiso 1 1 calc R U . . .
C3 C 0.9807(6) -0.0268(4) 0.3274(3) 0.0660(17) Uani 1 1 d . . . . .
H3A H 0.974636 -0.014864 0.363660 0.099 Uiso 1 1 calc R U . . .
H3B H 1.019188 -0.087104 0.328954 0.099 Uiso 1 1 calc R U . . .
H3C H 0.913573 -0.010258 0.310397 0.099 Uiso 1 1 calc R U . . .
C4 C 1.0468(6) 0.0037(4) 0.2391(3) 0.0559(14) Uani 1 1 d . . . . .
H4A H 1.087218 -0.056388 0.241037 0.084 Uiso 1 1 calc R U . . .
H4B H 1.080460 0.036763 0.218346 0.084 Uiso 1 1 calc R U . . .
H4C H 0.980440 0.018452 0.221647 0.084 Uiso 1 1 calc R U . . .
C5 C 1.0282(5) 0.2405(4) 0.1604(2) 0.0490(11) Uani 1 1 d . . . . .
C6 C 0.9918(7) 0.2259(5) 0.1088(3) 0.0721(19) Uani 1 1 d . . . . .
H6A H 1.025992 0.166383 0.106391 0.108 Uiso 1 1 calc R U . . .
H6B H 1.006865 0.260742 0.078235 0.108 Uiso 1 1 calc R U . . .
H6C H 0.919107 0.241077 0.108595 0.108 Uiso 1 1 calc R U . . .
C7 C 1.1416(6) 0.2108(6) 0.1644(3) 0.078(2) Uani 1 1 d . . . . .
H7A H 1.163414 0.217608 0.198928 0.117 Uiso 1 1 calc R U . . .
H7B H 1.162378 0.244347 0.135459 0.117 Uiso 1 1 calc R U . . .
H7C H 1.172336 0.151358 0.161473 0.117 Uiso 1 1 calc R U . . .
C8 C 0.9783(8) 0.3327(4) 0.1638(3) 0.078(2) Uani 1 1 d . . . . .
H8A H 0.905217 0.349874 0.162878 0.117 Uiso 1 1 calc R U . . .
H8B H 0.995602 0.366491 0.133470 0.117 Uiso 1 1 calc R U . . .
H8C H 1.001686 0.341543 0.197257 0.117 Uiso 1 1 calc R U . . .
C9 C 1.1019(5) 0.2300(5) 0.3354(3) 0.0603(13) Uani 1 1 d . . . . .
C10 C 1.0446(6) 0.2077(6) 0.3821(3) 0.0680(17) Uani 1 1 d . . . . .
H10A H 1.060805 0.226265 0.413520 0.102 Uiso 1 1 calc R U . . .
H10B H 1.063968 0.146601 0.390228 0.102 Uiso 1 1 calc R U . . .
H10C H 0.972217 0.235845 0.372548 0.102 Uiso 1 1 calc R U . . .
C11 C 1.2147(6) 0.1861(6) 0.3479(4) 0.079(2) Uani 1 1 d . . . . .
H11A H 1.249371 0.199945 0.316707 0.119 Uiso 1 1 calc R U . . .
H11B H 1.233859 0.125059 0.356535 0.119 Uiso 1 1 calc R U . . .
H11C H 1.233757 0.204945 0.378436 0.119 Uiso 1 1 calc R U . . .
C12 C 1.0719(7) 0.3259(5) 0.3205(4) 0.0787(19) Uani 1 1 d . . . . .
H12A H 1.094138 0.345302 0.349803 0.118 Uiso 1 1 calc R U . . .
H12B H 0.998676 0.354262 0.314277 0.118 Uiso 1 1 calc R U . . .
H12C H 1.103726 0.338967 0.287978 0.118 Uiso 1 1 calc R U . . .
C13 C 0.656(2) 0.7613(16) -0.0509(8) 0.066(4) Uani 0.249(9) 1 d D U P B 2
H13A H 0.632271 0.804979 -0.083211 0.099 Uiso 0.249(9) 1 calc R U P B 2
H13B H 0.618914 0.725040 -0.048393 0.099 Uiso 0.249(9) 1 calc R U P B 2
H13C H 0.728158 0.727307 -0.052632 0.099 Uiso 0.249(9) 1 calc R U P B 2
C14 C 0.702(2) 0.8540(16) -0.0040(11) 0.074(4) Uani 0.249(9) 1 d D U P B 2
H14A H 0.770204 0.818043 0.011187 0.112 Uiso 0.249(9) 1 calc R U P B 2
H14B H 0.671473 0.898925 0.016462 0.112 Uiso 0.249(9) 1 calc R U P B 2
H14C H 0.704292 0.878775 -0.041317 0.112 Uiso 0.249(9) 1 calc R U P B 2
C15 C 0.5281(13) 0.8654(14) -0.0102(10) 0.067(4) Uani 0.249(9) 1 d D U P B 2
H15A H 0.517573 0.904097 -0.044491 0.100 Uiso 0.249(9) 1 calc R U P B 2
H15B H 0.510633 0.897589 0.018749 0.100 Uiso 0.249(9) 1 calc R U P B 2
H15C H 0.485541 0.833686 -0.010263 0.100 Uiso 0.249(9) 1 calc R U P B 2
C16 C 0.8146(19) 0.1583(12) 0.5022(6) 0.057(3) Uani 0.39(4) 1 d D U P C 2
C17 C 0.754(2) 0.2076(18) 0.5430(11) 0.063(4) Uani 0.39(4) 1 d D U P C 2
H17A H 0.764053 0.260088 0.540441 0.094 Uiso 0.39(4) 1 calc R U P C 2
H17B H 0.776011 0.173824 0.579044 0.094 Uiso 0.39(4) 1 calc R U P C 2
H17C H 0.682383 0.220731 0.535904 0.094 Uiso 0.39(4) 1 calc R U P C 2
C19 C 0.788(3) 0.0842(14) 0.4982(10) 0.066(4) Uani 0.39(4) 1 d D U P C 2
H19A H 0.813428 0.062819 0.465788 0.100 Uiso 0.39(4) 1 calc R U P C 2
H19B H 0.714373 0.102446 0.496779 0.100 Uiso 0.39(4) 1 calc R U P C 2
H19C H 0.817571 0.039519 0.529598 0.100 Uiso 0.39(4) 1 calc R U P C 2
C21 C 0.3730(4) 0.3739(4) 0.2411(3) 0.0460(11) Uani 1 1 d . . . . .
C22 C 0.3001(5) 0.4160(4) 0.2806(3) 0.0633(16) Uani 1 1 d . . . . .
H22A H 0.280177 0.374422 0.303243 0.095 Uiso 1 1 calc R U . . .
H22B H 0.240435 0.461421 0.261090 0.095 Uiso 1 1 calc R U . . .
H22C H 0.332788 0.439381 0.303077 0.095 Uiso 1 1 calc R U . . .
C23 C 0.3244(5) 0.3361(5) 0.2059(3) 0.0625(16) Uani 1 1 d . . . . .
H23A H 0.371527 0.311005 0.179924 0.094 Uiso 1 1 calc R U . . .
H23B H 0.263209 0.380437 0.186990 0.094 Uiso 1 1 calc R U . . .
H23C H 0.307213 0.292607 0.228289 0.094 Uiso 1 1 calc R U . . .
C24 C 0.4091(5) 0.4359(4) 0.2070(3) 0.0600(15) Uani 1 1 d . . . . .
H24A H 0.445999 0.455170 0.229900 0.090 Uiso 1 1 calc R U . . .
H24B H 0.351085 0.484257 0.188334 0.090 Uiso 1 1 calc R U . . .
H24C H 0.453408 0.408181 0.180748 0.090 Uiso 1 1 calc R U . . .
C25 C 0.5741(4) 0.1086(3) 0.3195(2) 0.0426(10) Uani 1 1 d . . . . .
C26 C 0.4957(5) 0.1364(4) 0.3602(3) 0.0572(14) Uani 1 1 d . . . . .
H26A H 0.441455 0.189996 0.344215 0.086 Uiso 1 1 calc R U . . .
H26B H 0.527127 0.143624 0.391772 0.086 Uiso 1 1 calc R U . . .
H26C H 0.467982 0.093600 0.370703 0.086 Uiso 1 1 calc R U . . .
C27 C 0.6618(5) 0.0283(4) 0.3452(3) 0.0546(13) Uani 1 1 d . . . . .
H27A H 0.688959 0.037488 0.377445 0.082 Uiso 1 1 calc R U . . .
H27B H 0.714406 0.013208 0.319877 0.082 Uiso 1 1 calc R U . . .
H27C H 0.638486 -0.017463 0.354750 0.082 Uiso 1 1 calc R U . . .
C28 C 0.5291(6) 0.0948(4) 0.2709(3) 0.0629(17) Uani 1 1 d . . . . .
H28A H 0.506905 0.048468 0.281133 0.094 Uiso 1 1 calc R U . . .
H28B H 0.579586 0.080720 0.244419 0.094 Uiso 1 1 calc R U . . .
H28C H 0.471354 0.146274 0.255463 0.094 Uiso 1 1 calc R U . . .
C29 C 0.6581(4) 0.2210(4) 0.1666(2) 0.0440(10) Uani 1 1 d . . . . .
C30 C 0.7569(5) 0.1621(4) 0.1976(2) 0.0527(13) Uani 1 1 d . . . . .
H30A H 0.774988 0.190953 0.222766 0.079 Uiso 1 1 calc R U . . .
H30B H 0.809855 0.145553 0.172638 0.079 Uiso 1 1 calc R U . . .
H30C H 0.749465 0.111794 0.217396 0.079 Uiso 1 1 calc R U . . .
C31 C 0.6276(6) 0.1771(5) 0.1277(3) 0.0601(16) Uani 1 1 d . . . . .
H31A H 0.619734 0.127084 0.147532 0.090 Uiso 1 1 calc R U . . .
H31B H 0.679685 0.160369 0.102281 0.090 Uiso 1 1 calc R U . . .
H31C H 0.563775 0.215768 0.108233 0.090 Uiso 1 1 calc R U . . .
C32 C 0.6668(6) 0.3014(4) 0.1367(2) 0.0574(14) Uani 1 1 d . . . . .
H32A H 0.605121 0.336088 0.114180 0.086 Uiso 1 1 calc R U . . .
H32B H 0.724229 0.286516 0.114299 0.086 Uiso 1 1 calc R U . . .
H32C H 0.676748 0.333144 0.162562 0.086 Uiso 1 1 calc R U . . .
C37 C 0.927(2) 0.1302(18) 0.5144(11) 0.068(4) Uani 0.39(4) 1 d D U P C 2
H37A H 0.963406 0.103939 0.485555 0.102 Uiso 0.39(4) 1 calc R U P C 2
H37B H 0.947312 0.089465 0.548189 0.102 Uiso 0.39(4) 1 calc R U P C 2
H37C H 0.941494 0.179160 0.517458 0.102 Uiso 0.39(4) 1 calc R U P C 2
C41 C 0.8235(5) 0.4199(4) 0.4759(2) 0.0486(11) Uani 1 1 d . . . . .
C42 C 0.9311(6) 0.4138(5) 0.4761(4) 0.0727(18) Uani 1 1 d . . . . .
H42A H 0.956159 0.408104 0.440574 0.109 Uiso 1 1 calc R U . . .
H42B H 0.973412 0.364540 0.502430 0.109 Uiso 1 1 calc R U . . .
H42C H 0.933175 0.464798 0.485574 0.109 Uiso 1 1 calc R U . . .
C43 C 0.7574(5) 0.4934(4) 0.4336(3) 0.0515(13) Uani 1 1 d . . . . .
H43A H 0.688816 0.495442 0.433133 0.077 Uiso 1 1 calc R U . . .
H43B H 0.784037 0.486253 0.398471 0.077 Uiso 1 1 calc R U . . .
H43C H 0.756670 0.546014 0.441806 0.077 Uiso 1 1 calc R U . . .
C44 C 0.7822(7) 0.4260(5) 0.5306(3) 0.0688(18) Uani 1 1 d . . . . .
H44A H 0.779029 0.478300 0.540590 0.103 Uiso 1 1 calc R U . . .
H44B H 0.826221 0.377789 0.557019 0.103 Uiso 1 1 calc R U . . .
H44C H 0.714556 0.425990 0.529687 0.103 Uiso 1 1 calc R U . . .
C45 C 0.5425(4) 0.3764(4) 0.4393(2) 0.0422(10) Uani 1 1 d . . . . .
C46 C 0.5002(5) 0.4585(4) 0.3987(3) 0.0542(13) Uani 1 1 d . . . . .
H46A H 0.538974 0.452760 0.366853 0.081 Uiso 1 1 calc R U . . .
H46B H 0.504550 0.504073 0.414443 0.081 Uiso 1 1 calc R U . . .
H46C H 0.429712 0.471685 0.388650 0.081 Uiso 1 1 calc R U . . .
C47 C 0.4822(5) 0.3825(5) 0.4886(3) 0.0570(14) Uani 1 1 d . . . . .
H47A H 0.486411 0.426789 0.505727 0.085 Uiso 1 1 calc R U . . .
H47B H 0.509445 0.328517 0.513688 0.085 Uiso 1 1 calc R U . . .
H47C H 0.411786 0.396057 0.478147 0.085 Uiso 1 1 calc R U . . .
C48 C 0.5426(5) 0.3040(4) 0.4136(3) 0.0533(13) Uani 1 1 d . . . . .
H48A H 0.473409 0.313945 0.403028 0.080 Uiso 1 1 calc R U . . .
H48B H 0.572365 0.250962 0.439417 0.080 Uiso 1 1 calc R U . . .
H48C H 0.582084 0.300881 0.382044 0.080 Uiso 1 1 calc R U . . .
C49 C 0.8329(12) 0.1593(8) 0.5015(4) 0.054(2) Uani 0.61(4) 1 d D U P C 1
C50 C 0.7679(15) 0.1903(12) 0.5469(7) 0.068(3) Uani 0.61(4) 1 d D U P C 1
H50A H 0.767743 0.244730 0.551029 0.102 Uiso 0.61(4) 1 calc R U P C 1
H50B H 0.795027 0.149371 0.580227 0.102 Uiso 0.61(4) 1 calc R U P C 1
H50C H 0.698973 0.196712 0.538667 0.102 Uiso 0.61(4) 1 calc R U P C 1
C51 C 0.835(2) 0.0746(8) 0.4945(6) 0.067(3) Uani 0.61(4) 1 d D U P C 1
H51A H 0.881989 0.053040 0.467666 0.100 Uiso 0.61(4) 1 calc R U P C 1
H51B H 0.767379 0.081366 0.482724 0.100 Uiso 0.61(4) 1 calc R U P C 1
H51C H 0.856210 0.034792 0.528642 0.100 Uiso 0.61(4) 1 calc R U P C 1
C52 C 0.9391(12) 0.1538(13) 0.5119(7) 0.071(3) Uani 0.61(4) 1 d D U P C 1
H52A H 0.978743 0.137177 0.481399 0.107 Uiso 0.61(4) 1 calc R U P C 1
H52B H 0.970686 0.111938 0.544276 0.107 Uiso 0.61(4) 1 calc R U P C 1
H52C H 0.936062 0.208877 0.516622 0.107 Uiso 0.61(4) 1 calc R U P C 1
C61 C 0.3148(4) 0.7084(4) 0.2597(2) 0.0446(10) Uani 1 1 d . . . . .
C62 C 0.2437(6) 0.7004(5) 0.2196(3) 0.0666(17) Uani 1 1 d . . . . .
H62A H 0.209651 0.665601 0.237647 0.100 Uiso 1 1 calc R U . . .
H62B H 0.281988 0.674100 0.191099 0.100 Uiso 1 1 calc R U . . .
H62C H 0.193658 0.756487 0.204144 0.100 Uiso 1 1 calc R U . . .
C63 C 0.3957(6) 0.6229(4) 0.2821(4) 0.0693(18) Uani 1 1 d . . . . .
H63A H 0.439068 0.628457 0.309123 0.104 Uiso 1 1 calc R U . . .
H63B H 0.436122 0.600004 0.253139 0.104 Uiso 1 1 calc R U . . .
H63C H 0.364475 0.584750 0.298388 0.104 Uiso 1 1 calc R U . . .
C64 C 0.2574(6) 0.7504(5) 0.3041(3) 0.0648(17) Uani 1 1 d . . . . .
H64A H 0.225047 0.715352 0.323705 0.097 Uiso 1 1 calc R U . . .
H64B H 0.206128 0.805802 0.288514 0.097 Uiso 1 1 calc R U . . .
H64C H 0.304181 0.757136 0.328598 0.097 Uiso 1 1 calc R U . . .
C65 C 0.5433(5) 0.7820(4) 0.3382(2) 0.0478(11) Uani 1 1 d . . . . .
C66 C 0.5959(6) 0.6917(5) 0.3680(3) 0.0631(16) Uani 1 1 d . . . . .
H66A H 0.626893 0.655078 0.342361 0.095 Uiso 1 1 calc R U . . .
H66B H 0.546820 0.673516 0.387081 0.095 Uiso 1 1 calc R U . . .
H66C H 0.647987 0.688343 0.393597 0.095 Uiso 1 1 calc R U . . .
C67 C 0.6188(5) 0.8118(5) 0.3085(3) 0.0577(14) Uani 1 1 d . . . . .
H67A H 0.666945 0.813834 0.334430 0.087 Uiso 1 1 calc R U . . .
H67B H 0.583170 0.868033 0.286920 0.087 Uiso 1 1 calc R U . . .
H67C H 0.654791 0.772519 0.285224 0.087 Uiso 1 1 calc R U . . .
C68 C 0.4906(6) 0.8395(5) 0.3768(3) 0.0683(18) Uani 1 1 d . . . . .
H68A H 0.440145 0.821277 0.394370 0.102 Uiso 1 1 calc R U . . .
H68B H 0.457609 0.897453 0.357150 0.102 Uiso 1 1 calc R U . . .
H68C H 0.540020 0.836699 0.403851 0.102 Uiso 1 1 calc R U . . .
C69 C 0.3855(4) 0.9374(3) 0.1851(2) 0.0448(10) Uani 1 1 d . . . . .
C70 C 0.3053(6) 0.9383(4) 0.1467(3) 0.073(2) Uani 1 1 d . . . . .
H70A H 0.250642 0.994342 0.139604 0.109 Uiso 1 1 calc R U . . .
H70B H 0.278778 0.896528 0.162545 0.109 Uiso 1 1 calc R U . . .
H70C H 0.334802 0.924551 0.113053 0.109 Uiso 1 1 calc R U . . .
C71 C 0.4389(6) 0.9926(4) 0.1595(3) 0.0653(17) Uani 1 1 d . . . . .
H71A H 0.462290 0.977726 0.125097 0.098 Uiso 1 1 calc R U . . .
H71B H 0.496574 0.983907 0.183132 0.098 Uiso 1 1 calc R U . . .
H71C H 0.392254 1.051888 0.153890 0.098 Uiso 1 1 calc R U . . .
C72 C 0.3390(5) 0.9676(4) 0.2354(3) 0.0549(14) Uani 1 1 d . . . . .
H72A H 0.291976 1.026685 0.226047 0.082 Uiso 1 1 calc R U . . .
H72B H 0.392157 0.962399 0.260971 0.082 Uiso 1 1 calc R U . . .
H72C H 0.302866 0.933244 0.251509 0.082 Uiso 1 1 calc R U . . .
C81 C 0.9618(5) 0.6223(5) 0.3302(3) 0.0625(14) Uani 1 1 d . . . . .
C82 C 1.0688(7) 0.6193(8) 0.3269(4) 0.094(3) Uani 1 1 d . . . . .
H82A H 1.112592 0.575736 0.355821 0.141 Uiso 1 1 calc R U . . .
H82B H 1.068319 0.674095 0.330408 0.141 Uiso 1 1 calc R U . . .
H82C H 1.093853 0.606219 0.292378 0.141 Uiso 1 1 calc R U . . .
C83 C 0.9637(8) 0.5363(6) 0.3253(3) 0.083(2) Uani 1 1 d . . . . .
H83A H 0.991543 0.521898 0.291529 0.125 Uiso 1 1 calc R U . . .
H83B H 0.895149 0.538263 0.326111 0.125 Uiso 1 1 calc R U . . .
H83C H 1.005608 0.493633 0.355198 0.125 Uiso 1 1 calc R U . . .
C84 C 0.9178(8) 0.6460(7) 0.3813(3) 0.091(3) Uani 1 1 d . . . . .
H84A H 0.961353 0.606130 0.411703 0.136 Uiso 1 1 calc R U . . .
H84B H 0.850880 0.644513 0.382822 0.136 Uiso 1 1 calc R U . . .
H84C H 0.912376 0.702942 0.382773 0.136 Uiso 1 1 calc R U . . .
C85 C 0.8445(5) 0.8543(4) 0.1997(3) 0.0555(12) Uani 1 1 d . . . . .
C86 C 0.9568(5) 0.8304(4) 0.1972(3) 0.0637(16) Uani 1 1 d . . . . .
H86A H 0.978938 0.809163 0.164254 0.096 Uiso 1 1 calc R U . . .
H86B H 0.992162 0.786518 0.228134 0.096 Uiso 1 1 calc R U . . .
H86C H 0.971928 0.879996 0.197617 0.096 Uiso 1 1 calc R U . . .
C87 C 0.7876(7) 0.9185(5) 0.1521(4) 0.0742(18) Uani 1 1 d . . . . .
H87A H 0.715963 0.929675 0.153554 0.111 Uiso 1 1 calc R U . . .
H87B H 0.812322 0.897180 0.119433 0.111 Uiso 1 1 calc R U . . .
H87C H 0.797348 0.970660 0.151935 0.111 Uiso 1 1 calc R U . . .
C88 C 0.8066(7) 0.8875(5) 0.2503(4) 0.077(2) Uani 1 1 d . . . . .
H88A H 0.846389 0.846696 0.281518 0.116 Uiso 1 1 calc R U . . .
H88B H 0.735825 0.896022 0.252930 0.116 Uiso 1 1 calc R U . . .
H88C H 0.813239 0.941169 0.249229 0.116 Uiso 1 1 calc R U . . .
C89 C 1.0070(4) 0.6091(4) 0.1520(2) 0.0454(10) Uani 1 1 d . . . . .
C90 C 1.1095(5) 0.6110(5) 0.1398(3) 0.0574(14) Uani 1 1 d . . . . .
H90A H 1.130727 0.590031 0.106652 0.086 Uiso 1 1 calc R U . . .
H90B H 1.158770 0.575195 0.169259 0.086 Uiso 1 1 calc R U . . .
H90C H 1.104954 0.668895 0.135606 0.086 Uiso 1 1 calc R U . . .
C91 C 0.9292(5) 0.6638(5) 0.1071(3) 0.0567(14) Uani 1 1 d . . . . .
H91A H 0.920377 0.722645 0.104273 0.085 Uiso 1 1 calc R U . . .
H91B H 0.865044 0.658821 0.114507 0.085 Uiso 1 1 calc R U . . .
H91C H 0.951653 0.645483 0.073342 0.085 Uiso 1 1 calc R U . . .
C92 C 1.0141(6) 0.5195(4) 0.1615(3) 0.0626(16) Uani 1 1 d . . . . .
H92A H 1.032287 0.496688 0.128743 0.094 Uiso 1 1 calc R U . . .
H92B H 0.948999 0.518596 0.171656 0.094 Uiso 1 1 calc R U . . .
H92C H 1.065501 0.485098 0.190323 0.094 Uiso 1 1 calc R U . . .
C101 C 0.4519(4) 0.6610(4) 0.0635(2) 0.0457(10) Uani 1 1 d . . . . .
C102 C 0.4177(5) 0.7378(5) 0.0903(3) 0.0619(15) Uani 1 1 d . . . . .
H10D H 0.412111 0.787601 0.063874 0.093 Uiso 1 1 calc R U . . .
H10E H 0.466872 0.728510 0.119345 0.093 Uiso 1 1 calc R U . . .
H10F H 0.352107 0.746581 0.104723 0.093 Uiso 1 1 calc R U . . .
C103 C 0.4595(6) 0.5830(5) 0.1032(3) 0.0625(16) Uani 1 1 d . . . . .
H10G H 0.510138 0.571391 0.132073 0.094 Uiso 1 1 calc R U . . .
H10H H 0.479160 0.534911 0.085021 0.094 Uiso 1 1 calc R U . . .
H10I H 0.394251 0.592369 0.118180 0.094 Uiso 1 1 calc R U . . .
C104 C 0.3783(5) 0.6763(5) 0.0162(3) 0.0624(17) Uani 1 1 d . . . . .
H10J H 0.312205 0.682924 0.029263 0.094 Uiso 1 1 calc R U . . .
H10K H 0.403139 0.628327 -0.002107 0.094 Uiso 1 1 calc R U . . .
H10L H 0.372403 0.727622 -0.008748 0.094 Uiso 1 1 calc R U . . .
C105 C 0.7638(5) 0.5190(4) 0.0147(2) 0.0475(11) Uani 1 1 d . . . . .
C106 C 0.7400(6) 0.4585(4) 0.0580(3) 0.0587(14) Uani 1 1 d . . . . .
H10M H 0.773431 0.454595 0.092223 0.088 Uiso 1 1 calc R U . . .
H10N H 0.763995 0.402695 0.048430 0.088 Uiso 1 1 calc R U . . .
H10O H 0.667161 0.479324 0.061254 0.088 Uiso 1 1 calc R U . . .
C107 C 0.7050(6) 0.5324(5) -0.0375(3) 0.0628(16) Uani 1 1 d . . . . .
H10P H 0.633067 0.561421 -0.033328 0.094 Uiso 1 1 calc R U . . .
H10Q H 0.717937 0.477799 -0.047158 0.094 Uiso 1 1 calc R U . . .
H10R H 0.726237 0.566712 -0.065768 0.094 Uiso 1 1 calc R U . . .
C108 C 0.8764(5) 0.4868(5) 0.0070(3) 0.0652(16) Uani 1 1 d . . . . .
H10S H 0.889824 0.526992 -0.020716 0.098 Uiso 1 1 calc R U . . .
H10T H 0.898657 0.432067 -0.003959 0.098 Uiso 1 1 calc R U . . .
H10U H 0.912898 0.480837 0.040648 0.098 Uiso 1 1 calc R U . . .
C109 C 0.6409(5) 0.8029(4) -0.0013(2) 0.0578(13) Uani 1 1 d D U . . .
C110 C 0.5832(9) 0.7913(7) -0.0445(3) 0.073(2) Uani 0.751(9) 1 d D U P B 1
H11D H 0.585108 0.828035 -0.077943 0.109 Uiso 0.751(9) 1 calc R U P B 1
H11E H 0.513359 0.805755 -0.035220 0.109 Uiso 0.751(9) 1 calc R U P B 1
H11F H 0.612918 0.732499 -0.048957 0.109 Uiso 0.751(9) 1 calc R U P B 1
C111 C 0.7532(7) 0.7793(7) -0.0144(4) 0.073(2) Uani 0.751(9) 1 d D U P B 1
H11G H 0.783527 0.720143 -0.017967 0.109 Uiso 0.751(9) 1 calc R U P B 1
H11H H 0.789721 0.788062 0.014598 0.109 Uiso 0.751(9) 1 calc R U P B 1
H11I H 0.756725 0.815065 -0.047924 0.109 Uiso 0.751(9) 1 calc R U P B 1
C112 C 0.6010(9) 0.8923(5) 0.0093(4) 0.076(2) Uani 0.751(9) 1 d D U P B 1
H11J H 0.649490 0.897861 0.033336 0.113 Uiso 0.751(9) 1 calc R U P B 1
H11K H 0.536806 0.904556 0.026003 0.113 Uiso 0.751(9) 1 calc R U P B 1
H11L H 0.591075 0.932051 -0.024491 0.113 Uiso 0.751(9) 1 calc R U P B 1
C121 C 0.7436(5) 0.7529(3) 0.5082(3) 0.086(2) Uani 1 1 d G . . . .
C122 C 0.8063(3) 0.7926(4) 0.4880(3) 0.092(2) Uani 1 1 d G . . . .
H122 H 0.872978 0.760111 0.480402 0.111 Uiso 1 1 calc R U . . .
C123 C 0.7712(4) 0.8799(4) 0.4789(3) 0.104(3) Uani 1 1 d G . . . .
H123 H 0.814040 0.907070 0.465031 0.125 Uiso 1 1 calc R U . . .
C124 C 0.6736(5) 0.9275(3) 0.4900(3) 0.113(4) Uani 1 1 d G . . . .
H124 H 0.649685 0.987141 0.483720 0.135 Uiso 1 1 calc R U . . .
C125 C 0.6110(4) 0.8877(4) 0.5102(3) 0.089(2) Uani 1 1 d G . . . .
H125 H 0.544267 0.920254 0.517781 0.107 Uiso 1 1 calc R U . . .
C126 C 0.6460(4) 0.8004(4) 0.5193(3) 0.088(2) Uani 1 1 d G . . . .
H126 H 0.603203 0.773294 0.533152 0.105 Uiso 1 1 calc R U . . .
C127 C 0.7820(10) 0.6595(7) 0.5247(6) 0.129(4) Uani 1 1 d . . . . .
H12D H 0.733424 0.639485 0.512117 0.194 Uiso 1 1 calc R U . . .
H12E H 0.791490 0.644025 0.563792 0.194 Uiso 1 1 calc R U . . .
H12F H 0.846407 0.633520 0.509153 0.194 Uiso 1 1 calc R U . . .
C128 C 0.8939(12) 0.9739(11) 0.0338(6) 0.127(3) Uani 1 1 d . U . . .
C129 C 0.9384(13) 0.8947(11) 0.0214(6) 0.134(3) Uani 1 1 d . U . . .
H129 H 0.902898 0.876000 -0.001007 0.160 Uiso 1 1 calc R U . . .
C130 C 1.0391(14) 0.8405(12) 0.0427(6) 0.151(3) Uani 1 1 d . U . . .
H130 H 1.070324 0.786564 0.033370 0.182 Uiso 1 1 calc R U . . .
C131 C 1.0904(14) 0.8653(13) 0.0759(7) 0.154(4) Uani 1 1 d . U . . .
H131 H 1.156725 0.829153 0.089842 0.185 Uiso 1 1 calc R U . . .
C132 C 1.0404(13) 0.9500(12) 0.0897(6) 0.144(3) Uani 1 1 d . U . . .
H132 H 1.073899 0.968717 0.113185 0.173 Uiso 1 1 calc R U . . .
C133 C 0.9451(11) 1.0007(11) 0.0681(5) 0.127(3) Uani 1 1 d . U . . .
H133 H 0.913078 1.055199 0.076531 0.152 Uiso 1 1 calc R U . . .
C134 C 0.7910(11) 1.0302(11) 0.0133(6) 0.146(4) Uani 1 1 d . U . . .
H13D H 0.773888 1.013768 -0.018840 0.219 Uiso 1 1 calc R U . . .
H13E H 0.786323 1.088296 0.004368 0.219 Uiso 1 1 calc R U . . .
H13F H 0.744208 1.026264 0.040609 0.219 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 U2 3.41805(6) . ?
U1 Rb1 3.7082(4) . ?
U1 O1 2.224(3) . ?
U1 O5 2.092(5) . ?
U1 O6 2.209(9) . ?
U1 O7 2.191(5) . ?
U1 O8 2.137(9) . ?
U1 O21 2.245(3) . ?
U1 O41 2.226(3) . ?
U2 Rb2 3.7027(5) . ?
U2 O5 2.192(5) . ?
U2 O6 2.122(9) . ?
U2 O7 2.095(5) . ?
U2 O8 2.201(9) . ?
U2 O61 2.227(3) . ?
U2 O81 2.245(3) . ?
U2 O101 2.232(3) . ?
Rb1 Si1 3.6268(14) . ?
Rb1 Si2 3.6043(14) . ?
Rb1 Si3 3.5814(13) . ?
Rb1 O1 3.066(4) . ?
Rb1 O2 2.819(4) . ?
Rb1 O21 3.040(4) . ?
Rb1 O23 2.808(4) . ?
Rb1 O41 2.984(3) . ?
Rb1 O44 2.810(4) . ?
Rb2 Si4 3.6048(14) . ?
Rb2 Si5 3.5926(15) . ?
Rb2 Si6 3.5844(14) . ?
Rb2 O61 3.042(3) . ?
Rb2 O64 2.796(4) . ?
Rb2 O81 3.043(4) . ?
Rb2 O83 2.776(4) . ?
Rb2 O101 3.000(3) . ?
Rb2 O104 2.787(4) . ?
Si1 O1 1.594(3) . ?
Si1 O2 1.653(4) . ?
Si1 O3 1.625(4) . ?
Si1 O4 1.620(4) . ?
Si2 O21 1.586(4) . ?
Si2 O22 1.621(4) . ?
Si2 O23 1.650(4) . ?
Si2 O24 1.624(4) . ?
Si3 O41 1.596(3) . ?
Si3 O42 1.619(4) . ?
Si3 O43 1.625(4) . ?
Si3 O44 1.650(4) . ?
Si4 O61 1.597(3) . ?
Si4 O62 1.620(4) . ?
Si4 O63 1.623(4) . ?
Si4 O64 1.652(4) . ?
Si5 O81 1.554(3) . ?
Si5 O82 1.625(4) . ?
Si5 O83 1.647(4) . ?
Si5 O84 1.632(4) . ?
Si6 O101 1.599(3) . ?
Si6 O102 1.631(4) . ?
Si6 O103 1.619(4) . ?
Si6 O104 1.650(4) . ?
O2 C1 1.446(6) . ?
O3 C5 1.429(7) . ?
O4 C9 1.435(7) . ?
O22 C21 1.436(7) . ?
O23 C25 1.443(6) . ?
O24 C29 1.443(7) . ?
O42 C41 1.444(7) . ?
O43 C45 1.438(7) . ?
O44 C16 1.453(14) . ?
O44 C49 1.453(10) . ?
O62 C61 1.445(6) . ?
O63 C65 1.437(7) . ?
O64 C69 1.440(6) . ?
O82 C81 1.426(8) . ?
O83 C85 1.438(7) . ?
O84 C89 1.436(6) . ?
O102 C101 1.434(7) . ?
O103 C105 1.440(7) . ?
O104 C109 1.433(7) . ?
C1 C2 1.518(8) . ?
C1 C3 1.521(9) . ?
C1 C4 1.513(8) . ?
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 1.520(10) . ?
C5 C7 1.515(10) . ?
C5 C8 1.514(9) . ?
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 1.525(10) . ?
C9 C11 1.519(10) . ?
C9 C12 1.541(11) . ?
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 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C109 1.543(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C109 1.478(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C109 1.563(15) . ?
C16 C17 1.523(14) . ?
C16 C19 1.517(14) . ?
C16 C37 1.518(14) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.521(9) . ?
C21 C23 1.527(9) . ?
C21 C24 1.521(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 1.526(8) . ?
C25 C27 1.523(8) . ?
C25 C28 1.506(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 C30 1.523(8) . ?
C29 C31 1.524(7) . ?
C29 C32 1.532(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 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C42 1.521(10) . ?
C41 C43 1.518(8) . ?
C41 C44 1.519(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 1.522(8) . ?
C45 C47 1.519(8) . ?
C45 C48 1.530(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 C50 1.524(11) . ?
C49 C51 1.521(11) . ?
C49 C52 1.525(12) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C62 1.520(9) . ?
C61 C63 1.513(9) . ?
C61 C64 1.522(8) . ?
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 1.520(9) . ?
C65 C67 1.527(9) . ?
C65 C68 1.519(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 C70 1.520(9) . ?
C69 C71 1.522(9) . ?
C69 C72 1.526(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 . ?
C81 C82 1.532(11) . ?
C81 C83 1.527(12) . ?
C81 C84 1.498(10) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.517(9) . ?
C85 C87 1.493(11) . ?
C85 C88 1.520(10) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.526(9) . ?
C89 C91 1.514(8) . ?
C89 C92 1.513(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 C102 1.527(9) . ?
C101 C103 1.516(9) . ?
C101 C104 1.533(8) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 C106 1.525(9) . ?
C105 C107 1.519(8) . ?
C105 C108 1.527(9) . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C109 C110 1.477(9) . ?
C109 C111 1.561(10) . ?
C109 C112 1.522(10) . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C112 H11L 0.9800 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C121 C127 1.492(12) . ?
C122 H122 0.9500 . ?
C122 C123 1.3900 . ?
C123 H123 0.9500 . ?
C123 C124 1.3900 . ?
C124 H124 0.9500 . ?
C124 C125 1.3900 . ?
C125 H125 0.9500 . ?
C125 C126 1.3900 . ?
C126 H126 0.9500 . ?
C127 H12D 0.9800 . ?
C127 H12E 0.9800 . ?
C127 H12F 0.9800 . ?
C128 C129 1.38(2) . ?
C128 C133 1.404(19) . ?
C128 C134 1.47(2) . ?
C129 H129 0.9500 . ?
C129 C130 1.44(2) . ?
C130 H130 0.9500 . ?
C130 C131 1.36(2) . ?
C131 H131 0.9500 . ?
C131 C132 1.49(2) . ?
C132 H132 0.9500 . ?
C132 C133 1.37(2) . ?
C133 H133 0.9500 . ?
C134 H13D 0.9800 . ?
C134 H13E 0.9800 . ?
C134 H13F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
U2 U1 Rb1 177.787(7) . . ?
O1 U1 U2 122.10(9) . . ?
O1 U1 Rb1 55.69(9) . . ?
O1 U1 O21 92.55(13) . . ?
O1 U1 O41 90.25(13) . . ?
O5 U1 U2 38.09(14) . . ?
O5 U1 Rb1 140.99(14) . . ?
O5 U1 O1 101.8(2) . . ?
O5 U1 O7 74.2(2) . . ?
O5 U1 O21 100.65(19) . . ?
O5 U1 O41 165.16(18) . . ?
O6 U1 U2 37.0(2) . . ?
O6 U1 Rb1 144.2(2) . . ?
O6 U1 O1 135.3(4) . . ?
O6 U1 O21 89.2(2) . . ?
O6 U1 O41 134.4(4) . . ?
O7 U1 U2 36.15(14) . . ?
O7 U1 Rb1 144.70(14) . . ?
O7 U1 O1 129.6(2) . . ?
O7 U1 O21 137.9(2) . . ?
O7 U1 O41 91.45(16) . . ?
O8 U1 U2 38.7(3) . . ?
O8 U1 Rb1 140.2(3) . . ?
O8 U1 O1 98.7(4) . . ?
O8 U1 O6 75.6(4) . . ?
O8 U1 O21 164.8(3) . . ?
O8 U1 O41 102.7(3) . . ?
O21 U1 U2 126.21(9) . . ?
O21 U1 Rb1 55.00(9) . . ?
O41 U1 U2 127.51(9) . . ?
O41 U1 Rb1 53.57(9) . . ?
O41 U1 O21 87.27(13) . . ?
U1 U2 Rb2 178.286(7) . . ?
O5 U2 U1 36.08(14) . . ?
O5 U2 Rb2 145.57(14) . . ?
O5 U2 O61 135.5(2) . . ?
O5 U2 O81 132.3(2) . . ?
O5 U2 O101 91.46(16) . . ?
O6 U2 U1 38.8(2) . . ?
O6 U2 Rb2 141.7(3) . . ?
O6 U2 O8 76.1(4) . . ?
O6 U2 O61 101.9(4) . . ?
O6 U2 O81 162.8(3) . . ?
O6 U2 O101 101.6(3) . . ?
O7 U2 U1 38.09(15) . . ?
O7 U2 Rb2 140.24(15) . . ?
O7 U2 O5 74.2(2) . . ?
O7 U2 O61 98.8(2) . . ?
O7 U2 O81 102.9(2) . . ?
O7 U2 O101 165.54(17) . . ?
O8 U2 U1 37.3(2) . . ?
O8 U2 Rb2 142.0(2) . . ?
O8 U2 O61 128.4(4) . . ?
O8 U2 O81 87.6(3) . . ?
O8 U2 O101 141.3(4) . . ?
O61 U2 U1 123.56(9) . . ?
O61 U2 Rb2 55.18(9) . . ?
O61 U2 O81 92.23(13) . . ?
O61 U2 O101 90.18(13) . . ?
O81 U2 U1 124.49(9) . . ?
O81 U2 Rb2 55.19(9) . . ?
O101 U2 U1 127.53(9) . . ?
O101 U2 Rb2 54.11(9) . . ?
O101 U2 O81 87.94(13) . . ?
Si1 Rb1 U1 62.65(2) . . ?
Si2 Rb1 U1 63.07(2) . . ?
Si2 Rb1 Si1 100.72(3) . . ?
Si3 Rb1 U1 63.06(2) . . ?
Si3 Rb1 Si1 102.09(3) . . ?
Si3 Rb1 Si2 99.91(3) . . ?
O1 Rb1 U1 36.82(6) . . ?
O1 Rb1 Si1 25.85(6) . . ?
O1 Rb1 Si2 85.05(7) . . ?
O1 Rb1 Si3 84.77(7) . . ?
O2 Rb1 U1 88.17(7) . . ?
O2 Rb1 Si1 26.06(7) . . ?
O2 Rb1 Si2 110.66(8) . . ?
O2 Rb1 Si3 121.72(8) . . ?
O2 Rb1 O1 51.66(9) . . ?
O2 Rb1 O21 103.95(10) . . ?
O2 Rb1 O41 109.84(10) . . ?
O21 Rb1 U1 37.23(7) . . ?
O21 Rb1 Si1 85.19(7) . . ?
O21 Rb1 Si2 25.88(7) . . ?
O21 Rb1 Si3 83.11(7) . . ?
O21 Rb1 O1 63.88(10) . . ?
O23 Rb1 U1 89.06(7) . . ?
O23 Rb1 Si1 119.13(8) . . ?
O23 Rb1 Si2 26.26(7) . . ?
O23 Rb1 Si3 111.10(8) . . ?
O23 Rb1 O1 109.36(10) . . ?
O23 Rb1 O2 118.27(10) . . ?
O23 Rb1 O21 51.86(10) . . ?
O23 Rb1 O41 103.47(10) . . ?
O23 Rb1 O44 117.98(12) . . ?
O41 Rb1 U1 36.89(6) . . ?
O41 Rb1 Si1 85.12(7) . . ?
O41 Rb1 Si2 83.73(7) . . ?
O41 Rb1 Si3 26.17(6) . . ?
O41 Rb1 O1 62.83(9) . . ?
O41 Rb1 O21 61.62(9) . . ?
O44 Rb1 U1 89.41(7) . . ?
O44 Rb1 Si1 114.50(9) . . ?
O44 Rb1 Si2 117.88(9) . . ?
O44 Rb1 Si3 26.59(8) . . ?
O44 Rb1 O1 105.24(11) . . ?
O44 Rb1 O2 123.63(12) . . ?
O44 Rb1 O21 107.22(10) . . ?
O44 Rb1 O41 52.62(10) . . ?
Si4 Rb2 U2 63.01(2) . . ?
Si5 Rb2 U2 62.58(2) . . ?
Si5 Rb2 Si4 101.11(3) . . ?
Si6 Rb2 U2 63.30(2) . . ?
Si6 Rb2 Si4 100.66(3) . . ?
Si6 Rb2 Si5 101.10(3) . . ?
O61 Rb2 U2 36.94(6) . . ?
O61 Rb2 Si4 26.07(6) . . ?
O61 Rb2 Si5 84.13(7) . . ?
O61 Rb2 Si6 84.74(7) . . ?
O61 Rb2 O81 63.97(9) . . ?
O64 Rb2 U2 88.94(7) . . ?
O64 Rb2 Si4 26.23(7) . . ?
O64 Rb2 Si5 119.68(8) . . ?
O64 Rb2 Si6 111.83(8) . . ?
O64 Rb2 O61 52.15(9) . . ?
O64 Rb2 O81 110.71(10) . . ?
O64 Rb2 O101 104.37(10) . . ?
O81 Rb2 U2 37.28(6) . . ?
O81 Rb2 Si4 86.33(7) . . ?
O81 Rb2 Si5 25.39(6) . . ?
O81 Rb2 Si6 83.75(7) . . ?
O83 Rb2 U2 88.41(8) . . ?
O83 Rb2 Si4 112.24(9) . . ?
O83 Rb2 Si5 26.18(8) . . ?
O83 Rb2 Si6 119.74(8) . . ?
O83 Rb2 O61 103.63(11) . . ?
O83 Rb2 O64 120.04(11) . . ?
O83 Rb2 O81 51.49(10) . . ?
O83 Rb2 O101 108.37(10) . . ?
O83 Rb2 O104 120.91(12) . . ?
O101 Rb2 U2 37.07(6) . . ?
O101 Rb2 Si4 84.59(7) . . ?
O101 Rb2 Si5 84.06(7) . . ?
O101 Rb2 Si6 26.24(7) . . ?
O101 Rb2 O61 63.02(9) . . ?
O101 Rb2 O81 61.90(9) . . ?
O104 Rb2 U2 89.48(8) . . ?
O104 Rb2 Si4 118.78(9) . . ?
O104 Rb2 Si5 113.04(9) . . ?
O104 Rb2 Si6 26.43(8) . . ?
O104 Rb2 O61 109.01(11) . . ?
O104 Rb2 O64 118.95(12) . . ?
O104 Rb2 O81 103.59(11) . . ?
O104 Rb2 O101 52.47(10) . . ?
O1 Si1 Rb1 57.01(13) . . ?
O1 Si1 O2 104.88(19) . . ?
O1 Si1 O3 115.2(2) . . ?
O1 Si1 O4 114.3(2) . . ?
O2 Si1 Rb1 48.53(12) . . ?
O3 Si1 Rb1 131.03(16) . . ?
O3 Si1 O2 105.62(19) . . ?
O4 Si1 Rb1 121.73(16) . . ?
O4 Si1 O2 110.9(2) . . ?
O4 Si1 O3 105.7(2) . . ?
O21 Si2 Rb1 56.77(13) . . ?
O21 Si2 O22 116.1(2) . . ?
O21 Si2 O23 104.85(19) . . ?
O21 Si2 O24 113.3(2) . . ?
O22 Si2 Rb1 131.98(15) . . ?
O22 Si2 O23 105.3(2) . . ?
O22 Si2 O24 106.2(2) . . ?
O23 Si2 Rb1 48.84(13) . . ?
O24 Si2 Rb1 120.21(15) . . ?
O24 Si2 O23 110.7(2) . . ?
O41 Si3 Rb1 55.52(13) . . ?
O41 Si3 O42 115.7(2) . . ?
O41 Si3 O43 113.5(2) . . ?
O41 Si3 O44 104.82(18) . . ?
O42 Si3 Rb1 129.24(15) . . ?
O42 Si3 O43 106.32(19) . . ?
O42 Si3 O44 105.0(2) . . ?
O43 Si3 Rb1 123.27(14) . . ?
O43 Si3 O44 111.3(2) . . ?
O44 Si3 Rb1 49.66(13) . . ?
O61 Si4 Rb2 56.86(13) . . ?
O61 Si4 O62 115.3(2) . . ?
O61 Si4 O63 114.3(2) . . ?
O61 Si4 O64 104.87(19) . . ?
O62 Si4 Rb2 129.27(15) . . ?
O62 Si4 O63 105.9(2) . . ?
O62 Si4 O64 105.3(2) . . ?
O63 Si4 Rb2 123.29(15) . . ?
O63 Si4 O64 110.8(2) . . ?
O64 Si4 Rb2 48.40(13) . . ?
O81 Si5 Rb2 57.11(14) . . ?
O81 Si5 O82 116.8(2) . . ?
O81 Si5 O83 104.9(2) . . ?
O81 Si5 O84 113.4(2) . . ?
O82 Si5 Rb2 128.09(17) . . ?
O82 Si5 O83 104.4(2) . . ?
O82 Si5 O84 106.1(2) . . ?
O83 Si5 Rb2 48.04(13) . . ?
O84 Si5 Rb2 123.93(15) . . ?
O84 Si5 O83 110.8(2) . . ?
O101 Si6 Rb2 56.05(13) . . ?
O101 Si6 O102 114.2(2) . . ?
O101 Si6 O103 115.6(2) . . ?
O101 Si6 O104 104.27(19) . . ?
O102 Si6 Rb2 122.45(16) . . ?
O102 Si6 O104 110.9(2) . . ?
O103 Si6 Rb2 129.82(15) . . ?
O103 Si6 O102 106.2(2) . . ?
O103 Si6 O104 105.2(2) . . ?
O104 Si6 Rb2 48.72(13) . . ?
U1 O1 Rb1 87.49(11) . . ?
Si1 O1 U1 174.7(2) . . ?
Si1 O1 Rb1 97.14(16) . . ?
Si1 O2 Rb1 105.41(16) . . ?
C1 O2 Rb1 123.2(3) . . ?
C1 O2 Si1 131.2(3) . . ?
C5 O3 Si1 131.7(4) . . ?
C9 O4 Si1 131.8(4) . . ?
U1 O5 U2 105.8(2) . . ?
U2 O6 U1 104.2(4) . . ?
U2 O7 U1 105.8(2) . . ?
U1 O8 U2 104.0(4) . . ?
U1 O21 Rb1 87.77(11) . . ?
Si2 O21 U1 173.7(2) . . ?
Si2 O21 Rb1 97.35(16) . . ?
C21 O22 Si2 131.9(4) . . ?
Si2 O23 Rb1 104.90(16) . . ?
C25 O23 Rb1 124.6(3) . . ?
C25 O23 Si2 130.5(3) . . ?
C29 O24 Si2 131.5(3) . . ?
U1 O41 Rb1 89.54(10) . . ?
Si3 O41 U1 172.1(2) . . ?
Si3 O41 Rb1 98.31(15) . . ?
C41 O42 Si3 131.3(4) . . ?
C45 O43 Si3 131.2(3) . . ?
Si3 O44 Rb1 103.76(16) . . ?
C16 O44 Rb1 125.5(9) . . ?
C16 O44 Si3 130.6(9) . . ?
C49 O44 Rb1 126.6(6) . . ?
C49 O44 Si3 128.7(6) . . ?
U2 O61 Rb2 87.89(11) . . ?
Si4 O61 U2 174.9(2) . . ?
Si4 O61 Rb2 97.06(15) . . ?
C61 O62 Si4 130.5(4) . . ?
C65 O63 Si4 133.0(4) . . ?
Si4 O64 Rb2 105.37(16) . . ?
C69 O64 Rb2 123.8(3) . . ?
C69 O64 Si4 130.9(4) . . ?
U2 O81 Rb2 87.53(10) . . ?
Si5 O81 U2 172.2(2) . . ?
Si5 O81 Rb2 97.49(16) . . ?
C81 O82 Si5 132.2(4) . . ?
Si5 O83 Rb2 105.78(17) . . ?
C85 O83 Rb2 123.6(4) . . ?
C85 O83 Si5 130.4(4) . . ?
C89 O84 Si5 130.7(3) . . ?
U2 O101 Rb2 88.82(10) . . ?
Si6 O101 U2 173.3(2) . . ?
Si6 O101 Rb2 97.71(16) . . ?
C101 O102 Si6 131.4(3) . . ?
C105 O103 Si6 131.7(4) . . ?
Si6 O104 Rb2 104.85(16) . . ?
C109 O104 Rb2 123.4(3) . . ?
C109 O104 Si6 131.7(4) . . ?
O2 C1 C2 110.1(5) . . ?
O2 C1 C3 104.8(5) . . ?
O2 C1 C4 110.7(4) . . ?
C2 C1 C3 109.4(6) . . ?
C4 C1 C2 111.5(5) . . ?
C4 C1 C3 110.2(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6 105.8(5) . . ?
O3 C5 C7 108.8(5) . . ?
O3 C5 C8 110.2(5) . . ?
C7 C5 C6 111.1(6) . . ?
C8 C5 C6 110.0(6) . . ?
C8 C5 C7 110.8(7) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C10 111.5(5) . . ?
O4 C9 C11 105.5(6) . . ?
O4 C9 C12 107.4(6) . . ?
C10 C9 C12 111.2(6) . . ?
C11 C9 C10 111.4(7) . . ?
C11 C9 C12 109.6(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C109 C13 H13A 109.5 . . ?
C109 C13 H13B 109.5 . . ?
C109 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C109 C14 H14A 109.5 . . ?
C109 C14 H14B 109.5 . . ?
C109 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C109 C15 H15A 109.5 . . ?
C109 C15 H15B 109.5 . . ?
C109 C15 H15C 109.5 . . ?
O44 C16 C17 108.8(17) . . ?
O44 C16 C19 107.7(15) . . ?
O44 C16 C37 106.1(16) . . ?
C19 C16 C17 111.2(11) . . ?
C19 C16 C37 111.4(11) . . ?
C37 C16 C17 111.3(12) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O22 C21 C22 105.6(5) . . ?
O22 C21 C23 108.5(5) . . ?
O22 C21 C24 110.5(5) . . ?
C22 C21 C23 110.6(6) . . ?
C22 C21 C24 110.8(5) . . ?
C24 C21 C23 110.6(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 108.8(4) . . ?
O23 C25 C27 105.5(5) . . ?
O23 C25 C28 111.4(5) . . ?
C27 C25 C26 109.8(5) . . ?
C28 C25 C26 111.0(6) . . ?
C28 C25 C27 110.3(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C30 111.7(4) . . ?
O24 C29 C31 105.4(5) . . ?
O24 C29 C32 108.3(5) . . ?
C30 C29 C31 110.5(5) . . ?
C30 C29 C32 110.5(5) . . ?
C31 C29 C32 110.4(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C16 C37 H37A 109.5 . . ?
C16 C37 H37B 109.5 . . ?
C16 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O42 C41 C42 104.5(5) . . ?
O42 C41 C43 111.0(4) . . ?
O42 C41 C44 107.7(5) . . ?
C43 C41 C42 110.4(6) . . ?
C43 C41 C44 111.4(6) . . ?
C44 C41 C42 111.6(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C46 108.5(5) . . ?
O43 C45 C47 106.1(5) . . ?
O43 C45 C48 111.1(5) . . ?
C46 C45 C48 109.7(5) . . ?
C47 C45 C46 110.8(5) . . ?
C47 C45 C48 110.6(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C50 112.3(11) . . ?
O44 C49 C51 103.4(9) . . ?
O44 C49 C52 109.1(10) . . ?
C50 C49 C52 110.5(9) . . ?
C51 C49 C50 110.5(9) . . ?
C51 C49 C52 110.9(9) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O62 C61 C62 105.9(5) . . ?
O62 C61 C63 110.2(5) . . ?
O62 C61 C64 108.3(5) . . ?
C62 C61 C64 110.8(6) . . ?
C63 C61 C62 110.3(6) . . ?
C63 C61 C64 111.2(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C66 108.5(5) . . ?
O63 C65 C67 111.2(5) . . ?
O63 C65 C68 106.1(5) . . ?
C66 C65 C67 110.2(6) . . ?
C68 C65 C66 110.4(6) . . ?
C68 C65 C67 110.3(6) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O64 C69 C70 108.6(5) . . ?
O64 C69 C71 105.9(5) . . ?
O64 C69 C72 111.1(5) . . ?
C70 C69 C71 111.6(6) . . ?
C70 C69 C72 110.4(6) . . ?
C71 C69 C72 109.1(5) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O82 C81 C82 107.6(7) . . ?
O82 C81 C83 111.0(5) . . ?
O82 C81 C84 107.3(7) . . ?
C83 C81 C82 108.9(8) . . ?
C84 C81 C82 111.8(7) . . ?
C84 C81 C83 110.2(8) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O83 C85 C86 111.4(5) . . ?
O83 C85 C87 104.1(5) . . ?
O83 C85 C88 108.8(6) . . ?
C86 C85 C88 111.4(6) . . ?
C87 C85 C86 111.4(7) . . ?
C87 C85 C88 109.5(7) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O84 C89 C90 105.0(4) . . ?
O84 C89 C91 111.3(5) . . ?
O84 C89 C92 108.6(5) . . ?
C91 C89 C90 110.8(6) . . ?
C92 C89 C90 110.1(5) . . ?
C92 C89 C91 110.9(5) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O102 C101 C102 111.1(5) . . ?
O102 C101 C103 109.6(5) . . ?
O102 C101 C104 105.3(5) . . ?
C102 C101 C104 110.0(6) . . ?
C103 C101 C102 110.7(6) . . ?
C103 C101 C104 110.0(5) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C101 C104 H10J 109.5 . . ?
C101 C104 H10K 109.5 . . ?
C101 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
O103 C105 C106 110.8(5) . . ?
O103 C105 C107 108.9(5) . . ?
O103 C105 C108 105.0(5) . . ?
C106 C105 C108 111.0(6) . . ?
C107 C105 C106 110.5(6) . . ?
C107 C105 C108 110.5(5) . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C105 C107 H10P 109.5 . . ?
C105 C107 H10Q 109.5 . . ?
C105 C107 H10R 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C105 C108 H10S 109.5 . . ?
C105 C108 H10T 109.5 . . ?
C105 C108 H10U 109.5 . . ?
H10S C108 H10T 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
O104 C109 C13 116.1(11) . . ?
O104 C109 C14 117.8(12) . . ?
O104 C109 C15 102.2(10) . . ?
O104 C109 C110 112.4(6) . . ?
O104 C109 C111 106.1(5) . . ?
O104 C109 C112 105.9(6) . . ?
C13 C109 C15 102.5(10) . . ?
C14 C109 C13 109.2(11) . . ?
C14 C109 C15 107.2(11) . . ?
C110 C109 C111 111.0(7) . . ?
C110 C109 C112 114.0(7) . . ?
C112 C109 C111 107.0(6) . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11H 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C109 C112 H11J 109.5 . . ?
C109 C112 H11K 109.5 . . ?
C109 C112 H11L 109.5 . . ?
H11J C112 H11K 109.5 . . ?
H11J C112 H11L 109.5 . . ?
H11K C112 H11L 109.5 . . ?
C122 C121 C126 120.0 . . ?
C122 C121 C127 121.5(7) . . ?
C126 C121 C127 118.1(7) . . ?
C121 C122 H122 120.0 . . ?
C121 C122 C123 120.0 . . ?
C123 C122 H122 120.0 . . ?
C122 C123 H123 120.0 . . ?
C122 C123 C124 120.0 . . ?
C124 C123 H123 120.0 . . ?
C123 C124 H124 120.0 . . ?
C123 C124 C125 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 C124 120.0 . . ?
C126 C125 H125 120.0 . . ?
C121 C126 H126 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H126 120.0 . . ?
C121 C127 H12D 109.5 . . ?
C121 C127 H12E 109.5 . . ?
C121 C127 H12F 109.5 . . ?
H12D C127 H12E 109.5 . . ?
H12D C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
C129 C128 C133 120.4(17) . . ?
C129 C128 C134 120.9(16) . . ?
C133 C128 C134 118.7(18) . . ?
C128 C129 H129 120.2 . . ?
C128 C129 C130 119.5(18) . . ?
C130 C129 H129 120.2 . . ?
C129 C130 H130 119.4 . . ?
C131 C130 C129 121(2) . . ?
C131 C130 H130 119.4 . . ?
C130 C131 H131 120.7 . . ?
C130 C131 C132 118.6(19) . . ?
C132 C131 H131 120.7 . . ?
C131 C132 H132 120.5 . . ?
C133 C132 C131 119.0(18) . . ?
C133 C132 H132 120.5 . . ?
C128 C133 H133 119.3 . . ?
C132 C133 C128 121.4(18) . . ?
C132 C133 H133 119.3 . . ?
C128 C134 H13D 109.5 . . ?
C128 C134 H13E 109.5 . . ?
C128 C134 H13F 109.5 . . ?
H13D C134 H13E 109.5 . . ?
H13D C134 H13F 109.5 . . ?
H13E C134 H13F 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
Rb1 Si1 O2 C1 -174.9(5) . . . . ?
Rb1 Si1 O3 C5 142.3(4) . . . . ?
Rb1 Si1 O4 C9 -30.9(6) . . . . ?
Rb1 Si2 O22 C21 150.2(4) . . . . ?
Rb1 Si2 O23 C25 179.3(5) . . . . ?
Rb1 Si2 O24 C29 -25.8(5) . . . . ?
Rb1 Si3 O42 C41 147.9(4) . . . . ?
Rb1 Si3 O43 C45 -24.2(5) . . . . ?
Rb1 Si3 O44 C16 -176.5(15) . . . . ?
Rb1 Si3 O44 C49 169.7(10) . . . . ?
Rb1 O2 C1 C2 -111.3(5) . . . . ?
Rb1 O2 C1 C3 6.2(6) . . . . ?
Rb1 O2 C1 C4 125.0(4) . . . . ?
Rb1 O23 C25 C26 96.9(5) . . . . ?
Rb1 O23 C25 C27 -20.8(6) . . . . ?
Rb1 O23 C25 C28 -140.4(4) . . . . ?
Rb1 O44 C16 C17 -150.3(12) . . . . ?
Rb1 O44 C16 C19 -29.6(17) . . . . ?
Rb1 O44 C16 C37 89.8(14) . . . . ?
Rb1 O44 C49 C50 -143.5(10) . . . . ?
Rb1 O44 C49 C51 -24.3(12) . . . . ?
Rb1 O44 C49 C52 93.7(10) . . . . ?
Rb2 Si4 O62 C61 139.5(4) . . . . ?
Rb2 Si4 O63 C65 -26.9(5) . . . . ?
Rb2 Si4 O64 C69 178.8(5) . . . . ?
Rb2 Si5 O82 C81 143.2(5) . . . . ?
Rb2 Si5 O83 C85 175.0(6) . . . . ?
Rb2 Si5 O84 C89 -26.8(5) . . . . ?
Rb2 Si6 O102 C101 -32.2(6) . . . . ?
Rb2 Si6 O103 C105 150.9(4) . . . . ?
Rb2 Si6 O104 C109 177.8(6) . . . . ?
Rb2 O64 C69 C70 97.2(6) . . . . ?
Rb2 O64 C69 C71 -22.8(6) . . . . ?
Rb2 O64 C69 C72 -141.2(4) . . . . ?
Rb2 O83 C85 C86 -145.3(5) . . . . ?
Rb2 O83 C85 C87 -25.2(7) . . . . ?
Rb2 O83 C85 C88 91.5(7) . . . . ?
Rb2 O104 C109 C13 171.7(12) . . . . ?
Rb2 O104 C109 C14 39.5(14) . . . . ?
Rb2 O104 C109 C15 -77.7(11) . . . . ?
Rb2 O104 C109 C110 -145.5(6) . . . . ?
Rb2 O104 C109 C111 93.1(6) . . . . ?
Rb2 O104 C109 C112 -20.4(7) . . . . ?
Si1 O2 C1 C2 62.9(6) . . . . ?
Si1 O2 C1 C3 -179.6(4) . . . . ?
Si1 O2 C1 C4 -60.9(7) . . . . ?
Si1 O3 C5 C6 -157.6(5) . . . . ?
Si1 O3 C5 C7 83.0(7) . . . . ?
Si1 O3 C5 C8 -38.7(8) . . . . ?
Si1 O4 C9 C10 35.7(9) . . . . ?
Si1 O4 C9 C11 156.8(5) . . . . ?
Si1 O4 C9 C12 -86.3(7) . . . . ?
Si2 O22 C21 C22 -152.2(4) . . . . ?
Si2 O22 C21 C23 89.2(6) . . . . ?
Si2 O22 C21 C24 -32.2(7) . . . . ?
Si2 O23 C25 C26 -82.4(6) . . . . ?
Si2 O23 C25 C27 159.9(4) . . . . ?
Si2 O23 C25 C28 40.3(7) . . . . ?
Si2 O24 C29 C30 34.6(7) . . . . ?
Si2 O24 C29 C31 154.6(4) . . . . ?
Si2 O24 C29 C32 -87.3(6) . . . . ?
Si3 O42 C41 C42 -150.6(5) . . . . ?
Si3 O42 C41 C43 -31.5(8) . . . . ?
Si3 O42 C41 C44 90.6(6) . . . . ?
Si3 O43 C45 C46 -87.4(6) . . . . ?
Si3 O43 C45 C47 153.5(4) . . . . ?
Si3 O43 C45 C48 33.3(7) . . . . ?
Si3 O44 C16 C17 26(2) . . . . ?
Si3 O44 C16 C19 146.2(15) . . . . ?
Si3 O44 C16 C37 -94.4(17) . . . . ?
Si3 O44 C49 C50 49.0(14) . . . . ?
Si3 O44 C49 C51 168.2(10) . . . . ?
Si3 O44 C49 C52 -73.8(12) . . . . ?
Si4 O62 C61 C62 -154.8(5) . . . . ?
Si4 O62 C61 C63 -35.6(7) . . . . ?
Si4 O62 C61 C64 86.3(6) . . . . ?
Si4 O63 C65 C66 -86.2(6) . . . . ?
Si4 O63 C65 C67 35.2(7) . . . . ?
Si4 O63 C65 C68 155.1(5) . . . . ?
Si4 O64 C69 C70 -81.5(7) . . . . ?
Si4 O64 C69 C71 158.5(5) . . . . ?
Si4 O64 C69 C72 40.2(7) . . . . ?
Si5 O82 C81 C82 88.6(8) . . . . ?
Si5 O82 C81 C83 -30.4(9) . . . . ?
Si5 O82 C81 C84 -150.9(6) . . . . ?
Si5 O83 C85 C86 40.4(8) . . . . ?
Si5 O83 C85 C87 160.6(5) . . . . ?
Si5 O83 C85 C88 -82.7(7) . . . . ?
Si5 O84 C89 C90 156.9(4) . . . . ?
Si5 O84 C89 C91 37.0(7) . . . . ?
Si5 O84 C89 C92 -85.3(6) . . . . ?
Si6 O102 C101 C102 41.5(7) . . . . ?
Si6 O102 C101 C103 -81.2(6) . . . . ?
Si6 O102 C101 C104 160.5(5) . . . . ?
Si6 O103 C105 C106 -35.9(7) . . . . ?
Si6 O103 C105 C107 85.8(6) . . . . ?
Si6 O103 C105 C108 -155.8(4) . . . . ?
Si6 O104 C109 C13 -5.7(14) . . . . ?
Si6 O104 C109 C14 -137.9(13) . . . . ?
Si6 O104 C109 C15 104.9(11) . . . . ?
Si6 O104 C109 C110 37.1(9) . . . . ?
Si6 O104 C109 C111 -84.3(7) . . . . ?
Si6 O104 C109 C112 162.2(6) . . . . ?
O1 Si1 O2 Rb1 -9.4(2) . . . . ?
O1 Si1 O2 C1 175.7(4) . . . . ?
O1 Si1 O3 C5 75.2(5) . . . . ?
O1 Si1 O4 C9 34.1(7) . . . . ?
O2 Si1 O1 Rb1 8.36(19) . . . . ?
O2 Si1 O3 C5 -169.6(5) . . . . ?
O2 Si1 O4 C9 -84.2(6) . . . . ?
O3 Si1 O1 Rb1 124.02(18) . . . . ?
O3 Si1 O2 Rb1 -131.50(18) . . . . ?
O3 Si1 O2 C1 53.6(5) . . . . ?
O3 Si1 O4 C9 161.8(6) . . . . ?
O4 Si1 O1 Rb1 -113.3(2) . . . . ?
O4 Si1 O2 Rb1 114.46(19) . . . . ?
O4 Si1 O2 C1 -60.4(5) . . . . ?
O4 Si1 O3 C5 -52.0(5) . . . . ?
O21 Si2 O22 C21 82.5(5) . . . . ?
O21 Si2 O23 Rb1 -10.0(2) . . . . ?
O21 Si2 O23 C25 169.4(4) . . . . ?
O21 Si2 O24 C29 38.2(5) . . . . ?
O22 Si2 O21 Rb1 124.69(19) . . . . ?
O22 Si2 O23 Rb1 -133.00(17) . . . . ?
O22 Si2 O23 C25 46.3(5) . . . . ?
O22 Si2 O24 C29 166.9(5) . . . . ?
O23 Si2 O21 Rb1 8.97(19) . . . . ?
O23 Si2 O22 C21 -162.0(4) . . . . ?
O23 Si2 O24 C29 -79.3(5) . . . . ?
O24 Si2 O21 Rb1 -111.87(18) . . . . ?
O24 Si2 O22 C21 -44.5(5) . . . . ?
O24 Si2 O23 Rb1 112.59(18) . . . . ?
O24 Si2 O23 C25 -68.1(5) . . . . ?
O41 Si3 O42 C41 82.6(5) . . . . ?
O41 Si3 O43 C45 38.8(5) . . . . ?
O41 Si3 O44 Rb1 -6.8(2) . . . . ?
O41 Si3 O44 C16 176.7(15) . . . . ?
O41 Si3 O44 C49 162.9(9) . . . . ?
O42 Si3 O41 Rb1 121.41(18) . . . . ?
O42 Si3 O43 C45 167.1(4) . . . . ?
O42 Si3 O44 Rb1 -129.16(19) . . . . ?
O42 Si3 O44 C16 54.3(15) . . . . ?
O42 Si3 O44 C49 40.5(10) . . . . ?
O43 Si3 O41 Rb1 -115.30(18) . . . . ?
O43 Si3 O42 C41 -44.3(5) . . . . ?
O43 Si3 O44 Rb1 116.22(18) . . . . ?
O43 Si3 O44 C16 -60.3(15) . . . . ?
O43 Si3 O44 C49 -74.1(9) . . . . ?
O44 Si3 O41 Rb1 6.3(2) . . . . ?
O44 Si3 O42 C41 -162.4(5) . . . . ?
O44 Si3 O43 C45 -79.1(5) . . . . ?
O61 Si4 O62 C61 72.7(5) . . . . ?
O61 Si4 O63 C65 38.2(5) . . . . ?
O61 Si4 O64 Rb2 -7.2(2) . . . . ?
O61 Si4 O64 C69 171.6(5) . . . . ?
O62 Si4 O61 Rb2 121.82(18) . . . . ?
O62 Si4 O63 C65 166.3(5) . . . . ?
O62 Si4 O64 Rb2 -129.36(18) . . . . ?
O62 Si4 O64 C69 49.5(5) . . . . ?
O63 Si4 O61 Rb2 -115.12(18) . . . . ?
O63 Si4 O62 C61 -54.7(5) . . . . ?
O63 Si4 O64 Rb2 116.58(18) . . . . ?
O63 Si4 O64 C69 -64.6(5) . . . . ?
O64 Si4 O61 Rb2 6.4(2) . . . . ?
O64 Si4 O62 C61 -172.2(4) . . . . ?
O64 Si4 O63 C65 -80.0(5) . . . . ?
O81 Si5 O82 C81 75.4(6) . . . . ?
O81 Si5 O83 Rb2 -5.3(2) . . . . ?
O81 Si5 O83 C85 169.7(5) . . . . ?
O81 Si5 O84 C89 38.2(5) . . . . ?
O82 Si5 O81 Rb2 119.8(2) . . . . ?
O82 Si5 O83 Rb2 -128.7(2) . . . . ?
O82 Si5 O83 C85 46.3(6) . . . . ?
O82 Si5 O84 C89 167.7(5) . . . . ?
O83 Si5 O81 Rb2 4.7(2) . . . . ?
O83 Si5 O82 C81 -169.3(6) . . . . ?
O83 Si5 O84 C89 -79.5(5) . . . . ?
O84 Si5 O81 Rb2 -116.40(19) . . . . ?
O84 Si5 O82 C81 -52.1(6) . . . . ?
O84 Si5 O83 Rb2 117.46(18) . . . . ?
O84 Si5 O83 C85 -67.5(5) . . . . ?
O101 Si6 O102 C101 31.8(6) . . . . ?
O101 Si6 O103 C105 84.9(5) . . . . ?
O101 Si6 O104 Rb2 -8.1(2) . . . . ?
O101 Si6 O104 C109 169.7(5) . . . . ?
O102 Si6 O101 Rb2 -113.97(19) . . . . ?
O102 Si6 O103 C105 -43.0(5) . . . . ?
O102 Si6 O104 Rb2 115.38(19) . . . . ?
O102 Si6 O104 C109 -66.9(6) . . . . ?
O103 Si6 O101 Rb2 122.22(18) . . . . ?
O103 Si6 O102 C101 160.5(5) . . . . ?
O103 Si6 O104 Rb2 -130.15(19) . . . . ?
O103 Si6 O104 C109 47.6(6) . . . . ?
O104 Si6 O101 Rb2 7.3(2) . . . . ?
O104 Si6 O102 C101 -85.7(5) . . . . ?
O104 Si6 O103 C105 -160.7(5) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C121 C126 C125 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C124 C125 C126 C121 0.0 . . . . ?
C126 C121 C122 C123 0.0 . . . . ?
C127 C121 C122 C123 -172.5(9) . . . . ?
C127 C121 C126 C125 172.7(8) . . . . ?
C128 C129 C130 C131 2(2) . . . . ?
C129 C128 C133 C132 0.7(19) . . . . ?
C129 C130 C131 C132 0(2) . . . . ?
C130 C131 C132 C133 -1(2) . . . . ?
C131 C132 C133 C128 0.7(19) . . . . ?
C133 C128 C129 C130 -2(2) . . . . ?
C134 C128 C129 C130 -179.3(12) . . . . ?
C134 C128 C133 C132 178.2(12) . . . . ?

_olex2_date_sample_data_collection 2021-11-30
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.691
_oxdiff_exptl_absorpt_empirical_full_min 0.662

# start Validation Reply Form
_vrf_PLAT971_nj844               
;
PROBLEM: Check Calcd Resid. Dens.  1.03Ang From U1              3.45 eA-3  
RESPONSE: This alert is due to absoprtion effects of the very heavy metal.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_nj775_2
_database_code_depnum_ccdc_archive 'CCDC 2154519'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2022-02-24 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT342_nj775_2             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.  
RESPONSE: Some peripheral substituents show quite large ellipsoids 
(very likely because of disorder) and the precision of the bonds is
quite low.
;
_vrf_PLAT973_nj775_2             
;
PROBLEM: Check Calcd Positive Resid. Density on        U2       1.90 eA-3  
RESPONSE: Residual densities at the heavy metal position may occur quite 
often and they are likely due to absorption effects. 
;
# end Validation Reply Form

_audit_creation_date             2021-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C144 H324 Cs8 N4 O50 Si12 U4'
_chemical_formula_sum            'C144 H324 Cs8 N4 O50 Si12 U4'
_chemical_formula_weight         5264.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H162 O25 N2 Cs4 U2 Si6'
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'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.2492(3)
_cell_length_b                   30.7972(6)
_cell_length_c                   30.9557(5)
_cell_angle_alpha                115.8481(18)
_cell_angle_beta                 95.2709(16)
_cell_angle_gamma                98.8528(18)
_cell_volume                     11885.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22725
_cell_measurement_temperature    219.99(10)
_cell_measurement_theta_max      72.6640
_cell_measurement_theta_min      3.3230
_shelx_estimated_absorpt_T_max   0.396
_shelx_estimated_absorpt_T_min   0.033
_exptl_absorpt_coefficient_mu    18.051
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.191
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5184
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.2832
-1 -1 1 0.2584
0 0 -1 0.0363
0 2 -1 0.0418
0 -2 1 0.0210
1 -1 0 0.2832
1 1 -1 0.2470
-1 -1 -17 0.0380
0 19 -3 0.0434
0 -17 0 0.0274
0 -12 20 0.0336
-2 20 -11 0.0934
0 6 14 0.0433
-2 -15 -2 0.0526

_exptl_crystal_size_max          0.596
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.063
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9998 1.0012 0.0003 -0.0067 0.1132 0.0017
-1.0001 -1.0006 1.0011 -0.1015 0.0777 -0.0027
-0.0003 0.0003 -1.0002 0.0058 -0.0019 -0.0559
0.0003 2.0018 -1.0008 0.0949 0.0356 0.0045
-0.0003 -2.0018 1.0008 -0.0949 -0.0356 -0.0045
0.9998 -1.0012 -0.0003 0.0067 -0.1132 -0.0017
1.0001 1.0006 -1.0011 0.1015 -0.0777 0.0027
-1.0047 -0.9951 -17.0020 0.0023 0.0440 -1.0086
0.0047 19.0156 -3.0062 0.8640 0.3499 0.4056
-0.0049 -17.0131 0.0051 -0.7576 -0.3181 -0.5129
0.0016 -12.0154 20.0070 -0.6502 -0.1871 0.7556
-1.9971 20.0197 -11.0066 0.8523 0.5427 -0.0682
0.0053 6.0003 14.0006 0.1866 0.1385 0.9634
-2.0050 -15.0100 -1.9946 -0.7593 -0.0954 -0.6213

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.1121
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            105668
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.818
_diffrn_reflns_theta_min         2.871
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      219.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  32.00   1.00    3.00    --  -40.91   8.00  72.00   27
  2  ω    -45.00   3.00   1.00    3.00    --  -40.91   8.00  72.00   48
  3  ω   -120.00 -38.00   1.00    3.00    --  -40.91  -8.00-101.00   82
  4  ω    -40.00 124.00   1.00    3.00    --   40.91   8.00  72.00  164
  5  ω     23.00  98.00   1.00   12.00    --  105.15  -8.00-101.00   75
  6  ω    100.00 178.00   1.00   12.00    --  105.15   8.00  72.00   78
  7  ω     28.00  68.00   1.00    3.00    --   40.91-125.00-180.00   40
  8  ω     28.00  86.00   1.00    3.00    --   40.91-125.00 -90.00   58
  9  ω     16.00  41.00   1.00    3.00    --   40.91  -8.00-101.00   25
 10  ω     16.00  82.00   1.00    3.00    --   40.91 -99.00   0.00   66
 11  ω     38.00  66.00   1.00    3.00    --   40.91 -99.00-180.00   28
 12  ω     28.00  55.00   1.00    3.00    --   40.91-125.00  90.00   27
 13  ω     33.00 130.00   1.00   12.00    --  105.15 -45.00-120.00   97
 14  ω    105.00 165.00   1.00   12.00    --  105.15  77.00 -90.00   60
 15  ω     75.00 109.00   1.00   12.00    --  105.15-111.00-150.00   34
 16  ω    103.00 176.00   1.00   12.00    --  105.15  77.00-180.00   73
 17  ω     36.00  63.00   1.00   12.00    --  105.15-111.00  60.00   27
 18  ω     80.00 109.00   1.00   12.00    --  105.15-111.00  60.00   29
 19  ω     24.00  99.00   1.00   12.00    --  105.15 -94.00 -90.00   75
 20  ω     69.00  95.00   1.00   12.00    --  105.15 -61.00-180.00   26
 21  ω     79.00 108.00   1.00   12.00    --  105.15-111.00 120.00   29
 22  ω     32.00 114.00   1.00   12.00    --  105.15 -45.00 120.00   82
 23  ω     30.00  64.00   1.00   12.00    --  105.15-111.00 120.00   34
 24  ω     84.00 109.00   1.00   12.00    --  105.15-111.00 -60.00   25
 25  ω    113.00 173.00   1.00   12.00    --  105.15 111.00-120.00   60
 26  ω     55.00 134.00   1.00   12.00    --  105.15 -77.00 -30.00   79
 27  ω     61.00 109.00   1.00   12.00    --  105.15-111.00-180.00   48
 28  ω     35.00  62.00   1.00   12.00    --  105.15-111.00-150.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0512310000
_diffrn_orient_matrix_UB_12      0.0445109000
_diffrn_orient_matrix_UB_13      -0.0057691000
_diffrn_orient_matrix_UB_21      -0.0945027000
_diffrn_orient_matrix_UB_22      0.0187256000
_diffrn_orient_matrix_UB_23      0.0019013000
_diffrn_orient_matrix_UB_31      0.0285027000
_diffrn_orient_matrix_UB_32      0.0301581000
_diffrn_orient_matrix_UB_33      0.0558752000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                29497
_reflns_number_total             46105
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.984
_refine_diff_density_min         -2.052
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1999
_refine_ls_number_reflns         46105
_refine_ls_number_restraints     2858
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0853P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1807
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C206-C205 = C207-C205 = C208-C205
 1.54 with sigma of 0.02
 C206-C207 \\sim C207-C208
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O104) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C66)
\\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C106) \\sim Ueq,
Uanis(C109) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(O204) \\sim Ueq,
Uanis(C143) \\sim Ueq, Uanis(C182) \\sim Ueq, Uanis(C183) \\sim Ueq,
Uanis(C202) \\sim Ueq, Uanis(C222) \\sim Ueq, Uanis(C207) \\sim Ueq,
Uanis(C210) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C81(H81A,H81B,H81C), C83(H83A,H83B,
 H83C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,
 H88B,H88C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C),
 C102(H10D,H10E,H10F), C103(H10G,H10H,H10I), C104(H10J,H10K,H10L), C106(H10M,
 H10N,H10O), C107(H10P,H10Q,H10R), C108(H10S,H10T,H10U), C110(H11D,H11E,H11F),
 C111(H11G,H11H,H11I), C112(H11J,H11K,H11L), C122(H12D,H12E,H12F), C123(H12G,
 H12H,H12I), C124(H12J,H12K,H12L), C126(H12M,H12N,H12O), C127(H12P,H12Q,H12R),
 C128(H12S,H12T,H12U), C130(H13A,H13B,H13C), C131(H13D,H13E,H13F), C132(H13G,
 H13H,H13I), C142(H14A,H14B,H14C), C143(H14D,H14E,H14F), C144(H14G,H14H,H14I),
 C146(H14J,H14K,H14L), C147(H14M,H14N,H14O), C148(H14P,H14Q,H14R), C150(H15A,
 H15B,H15C), C151(H15D,H15E,H15F), C152(H15G,H15H,H15I), C162(H16A,H16B,H16C),
 C163(H16D,H16E,H16F), C164(H16G,H16H,H16I), C166(H16J,H16K,H16L), C167(H16M,
 H16N,H16O), C168(H16P,H16Q,H16R), C170(H17A,H17B,H17C), C171(H17D,H17E,H17F),
 C182(H18A,H18B,H18C), C183(H18D,H18E,H18F), C184(H18G,H18H,H18I), C186(H18J,
 H18K,H18L), C187(H18M,H18N,H18O), C188(H18P,H18Q,H18R), C190(H19A,H19B,H19C),
 C191(H19D,H19E,H19F), C192(H19G,H19H,H19I), C202(H20A,H20B,H20C), C203(H20D,
 H20E,H20F), C204(H20G,H20H,H20I), C206(H20J,H20K,H20L), C207(H20M,H20N,H20O),
 C208(H20P,H20Q,H20R), C210(H21A,H21B,H21C), C211(H21D,H21E,H21F), C212(H21G,
 H21H,H21I), C222(H22D,H22E,H22F), C223(H22G,H22H,H22I), C224(H22J,H22K,H22L),
 C226(H22M,H22N,H22O), C227(H22P,H22Q,H22R), C228(H22S,H22T,H22U), C230(H23D,
 H23E,H23F), C231(H23G,H23H,H23I), C232(H23J,H23K,H23L), C172(H17G,H17H,H17I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.78661(3) 0.28307(2) 0.19907(2) 0.03972(9) Uani 1 1 d . . . . .
U2 U 0.82664(3) 0.19087(2) 0.22258(2) 0.03844(9) Uani 1 1 d . . . . .
Cs1 Cs 0.90816(5) 0.33115(3) 0.34153(2) 0.05107(17) Uani 1 1 d . . . . .
Cs2 Cs 0.60273(6) 0.29293(3) 0.28818(3) 0.0598(2) Uani 1 1 d . . . . .
Cs3 Cs 0.79803(6) 0.43065(2) 0.30061(3) 0.05430(18) Uani 1 1 d . . . . .
Cs4 Cs 0.64635(6) 0.14071(2) 0.10429(2) 0.05473(19) Uani 1 1 d . . . . .
Si1 Si 0.8717(3) 0.08158(11) 0.11045(12) 0.0567(8) Uani 1 1 d . . . . .
Si2 Si 0.9808(3) 0.21208(13) 0.34066(11) 0.0513(7) Uani 1 1 d . . . . .
Si3 Si 0.5738(2) 0.13542(11) 0.21967(10) 0.0475(7) Uani 1 1 d . . . . .
Si4 Si 0.6864(3) 0.41999(11) 0.39761(10) 0.0499(7) Uani 1 1 d . . . . .
Si5 Si 1.0156(2) 0.38851(11) 0.25614(12) 0.0506(7) Uani 1 1 d . . . . .
Si6 Si 0.6048(3) 0.24520(12) 0.08488(11) 0.0547(8) Uani 1 1 d . . . . .
O1 O 0.8568(6) 0.1258(3) 0.1600(3) 0.0549(15) Uani 1 1 d . . . . .
O2 O 0.7785(8) 0.0683(3) 0.0683(3) 0.076(2) Uani 1 1 d . . . . .
O3 O 0.9747(7) 0.0929(3) 0.0937(3) 0.0664(19) Uani 1 1 d . . . . .
O4 O 0.8725(10) 0.0306(3) 0.1126(4) 0.093(3) Uani 1 1 d . . . . .
O5 O 0.7189(6) 0.3319(3) 0.2284(3) 0.0520(14) Uani 1 1 d . . . . .
O21 O 0.9310(6) 0.2114(3) 0.2919(3) 0.0504(15) Uani 1 1 d . . . . .
O22 O 1.0895(7) 0.2027(4) 0.3398(3) 0.075(2) Uani 1 1 d . . . . .
O23 O 0.9235(7) 0.1727(3) 0.3554(3) 0.0652(19) Uani 1 1 d . . . . .
O24 O 0.9824(7) 0.2664(3) 0.3858(3) 0.0658(19) Uani 1 1 d . . . . .
O41 O 0.6798(6) 0.1436(3) 0.2110(3) 0.0485(13) Uani 1 1 d . . . . .
O42 O 0.5309(7) 0.0797(3) 0.2100(3) 0.068(2) Uani 1 1 d . . . . .
O43 O 0.5546(7) 0.1732(3) 0.2738(3) 0.0573(16) Uani 1 1 d . . . . .
O44 O 0.5102(7) 0.1499(4) 0.1824(3) 0.0628(16) Uani 1 1 d . . . . .
O61 O 0.7558(6) 0.3890(3) 0.3674(3) 0.0558(16) Uani 1 1 d . . . . .
O62 O 0.6913(8) 0.4294(3) 0.4542(3) 0.068(2) Uani 1 1 d . . . . .
O63 O 0.5742(7) 0.3924(3) 0.3680(3) 0.0638(19) Uani 1 1 d . . . . .
O64 O 0.7010(7) 0.4753(3) 0.4004(3) 0.0576(16) Uani 1 1 d . . . . .
O81 O 0.9247(6) 0.3450(3) 0.2376(3) 0.0524(14) Uani 1 1 d . . . . .
O82 O 1.0468(6) 0.4055(3) 0.3141(3) 0.0596(15) Uani 1 1 d . . . . .
O83 O 0.9939(7) 0.4390(3) 0.2554(3) 0.0639(16) Uani 1 1 d . . . . .
O84 O 1.1065(7) 0.3776(3) 0.2273(3) 0.0629(18) Uani 1 1 d . . . . .
O101 O 0.6649(7) 0.2479(3) 0.1316(3) 0.0565(16) Uani 1 1 d . . . . .
O102 O 0.5338(10) 0.2813(5) 0.0936(4) 0.110(3) Uani 1 1 d . . . . .
O103 O 0.6671(11) 0.2639(6) 0.0532(5) 0.115(3) Uani 1 1 d . . . . .
O104 O 0.5369(9) 0.1912(4) 0.0546(4) 0.089(2) Uani 1 1 d . U . . .
N1 N 0.7715(7) 0.2546(3) 0.2497(3) 0.0419(13) Uani 1 1 d . . . . .
N2 N 0.8448(7) 0.2294(3) 0.1728(3) 0.0445(13) Uani 1 1 d . . . . .
C1 C 0.7519(15) 0.0301(7) 0.0196(6) 0.106(4) Uani 1 1 d . . . . .
C2 C 0.698(2) 0.0479(10) -0.0101(6) 0.155(7) Uani 1 1 d . . . . .
H2A H 0.678925 0.022074 -0.043510 0.233 Uiso 1 1 calc R U . . .
H2B H 0.640106 0.056658 0.003084 0.233 Uiso 1 1 calc R U . . .
H2C H 0.737797 0.076775 -0.009318 0.233 Uiso 1 1 calc R U . . .
C3 C 0.8352(17) 0.0159(8) -0.0045(6) 0.126(6) Uani 1 1 d . . . . .
H3A H 0.811974 -0.010259 -0.037481 0.189 Uiso 1 1 calc R U . . .
H3B H 0.873227 0.044354 -0.005426 0.189 Uiso 1 1 calc R U . . .
H3C H 0.874863 0.004380 0.013708 0.189 Uiso 1 1 calc R U . . .
C4 C 0.695(2) -0.0132(8) 0.0197(8) 0.181(8) Uani 1 1 d . . . . .
H4A H 0.675913 -0.039595 -0.013435 0.272 Uiso 1 1 calc R U . . .
H4B H 0.732274 -0.023796 0.039494 0.272 Uiso 1 1 calc R U . . .
H4C H 0.637103 -0.004927 0.033120 0.272 Uiso 1 1 calc R U . . .
C5 C 1.0846(12) 0.1679(5) 0.1416(5) 0.079(4) Uani 1 1 d . . . . .
H5A H 1.122638 0.197038 0.141882 0.119 Uiso 1 1 calc R U . . .
H5B H 1.040453 0.177770 0.164444 0.119 Uiso 1 1 calc R U . . .
H5C H 1.127210 0.150620 0.151079 0.119 Uiso 1 1 calc R U . . .
C6 C 1.0278(10) 0.1341(5) 0.0908(5) 0.061(2) Uani 1 1 d . . . . .
C7 C 0.9631(12) 0.1600(5) 0.0744(5) 0.076(3) Uani 1 1 d . . . . .
H7A H 1.001861 0.187897 0.072859 0.113 Uiso 1 1 calc R U . . .
H7B H 0.925812 0.137214 0.042296 0.113 Uiso 1 1 calc R U . . .
H7C H 0.919684 0.171549 0.097279 0.113 Uiso 1 1 calc R U . . .
C8 C 1.0974(13) 0.1136(6) 0.0562(6) 0.083(4) Uani 1 1 d . . . . .
H8A H 1.136178 0.140253 0.052647 0.124 Uiso 1 1 calc R U . . .
H8B H 1.139256 0.098566 0.069344 0.124 Uiso 1 1 calc R U . . .
H8C H 1.061009 0.088959 0.024564 0.124 Uiso 1 1 calc R U . . .
C9 C 0.9393(19) 0.0132(7) 0.1325(8) 0.111(4) Uani 1 1 d . . . . .
C10 C 1.016(2) 0.0560(10) 0.1748(9) 0.155(8) Uani 1 1 d . . . . .
H10A H 1.061006 0.042328 0.187721 0.233 Uiso 1 1 calc R U . . .
H10B H 1.049890 0.076827 0.162590 0.233 Uiso 1 1 calc R U . . .
H10C H 0.983302 0.075608 0.200476 0.233 Uiso 1 1 calc R U . . .
C11 C 0.996(2) -0.0141(11) 0.0963(9) 0.162(8) Uani 1 1 d . . . . .
H11A H 1.041813 -0.025853 0.111168 0.243 Uiso 1 1 calc R U . . .
H11B H 0.952487 -0.041984 0.068940 0.243 Uiso 1 1 calc R U . . .
H11C H 1.029607 0.007607 0.084953 0.243 Uiso 1 1 calc R U . . .
C12 C 0.888(2) -0.0192(11) 0.1519(11) 0.177(9) Uani 1 1 d . . . . .
H12A H 0.934154 -0.031524 0.165892 0.266 Uiso 1 1 calc R U . . .
H12B H 0.853289 -0.000084 0.176831 0.266 Uiso 1 1 calc R U . . .
H12C H 0.841830 -0.046828 0.125503 0.266 Uiso 1 1 calc R U . . .
C21 C 1.1689(13) 0.2227(9) 0.3232(7) 0.100(4) Uani 1 1 d . . . . .
C22 C 1.1730(17) 0.2774(9) 0.3382(8) 0.123(6) Uani 1 1 d . . . . .
H22A H 1.226486 0.290315 0.326810 0.185 Uiso 1 1 calc R U . . .
H22B H 1.113081 0.281062 0.323846 0.185 Uiso 1 1 calc R U . . .
H22C H 1.181932 0.295632 0.373455 0.185 Uiso 1 1 calc R U . . .
C23 C 1.1552(15) 0.1947(9) 0.2685(7) 0.114(5) Uani 1 1 d . . . . .
H23A H 1.208274 0.208054 0.257152 0.172 Uiso 1 1 calc R U . . .
H23B H 1.153567 0.160103 0.258787 0.172 Uiso 1 1 calc R U . . .
H23C H 1.094868 0.198027 0.254150 0.172 Uiso 1 1 calc R U . . .
C24 C 1.2586(14) 0.2137(11) 0.3438(9) 0.136(7) Uani 1 1 d . . . . .
H24A H 1.313719 0.226660 0.333482 0.204 Uiso 1 1 calc R U . . .
H24B H 1.267463 0.230102 0.379182 0.204 Uiso 1 1 calc R U . . .
H24C H 1.252778 0.178456 0.332294 0.204 Uiso 1 1 calc R U . . .
C25 C 0.9205(18) 0.1228(6) 0.3445(8) 0.101(4) Uani 1 1 d . . . . .
C26 C 0.920(2) 0.0940(8) 0.2946(8) 0.154(7) Uani 1 1 d . . . . .
H26A H 0.918039 0.059964 0.287923 0.231 Uiso 1 1 calc R U . . .
H26B H 0.863893 0.095441 0.275483 0.231 Uiso 1 1 calc R U . . .
H26C H 0.978186 0.106567 0.285877 0.231 Uiso 1 1 calc R U . . .
C27 C 1.0097(18) 0.1200(7) 0.3731(9) 0.127(5) Uani 1 1 d . . . . .
H27A H 1.011545 0.139700 0.407690 0.191 Uiso 1 1 calc R U . . .
H27B H 1.007670 0.085913 0.365947 0.191 Uiso 1 1 calc R U . . .
H27C H 1.066872 0.132649 0.363773 0.191 Uiso 1 1 calc R U . . .
C28 C 0.8341(19) 0.1059(8) 0.3608(10) 0.143(7) Uani 1 1 d . . . . .
H28A H 0.837925 0.126986 0.395306 0.215 Uiso 1 1 calc R U . . .
H28B H 0.776627 0.107522 0.342592 0.215 Uiso 1 1 calc R U . . .
H28C H 0.830935 0.072099 0.355040 0.215 Uiso 1 1 calc R U . . .
C29 C 1.0032(15) 0.2836(6) 0.4378(5) 0.085(3) Uani 1 1 d . . . . .
C30 C 1.0352(17) 0.3393(7) 0.4605(5) 0.109(5) Uani 1 1 d . . . . .
H30A H 1.050130 0.352902 0.495689 0.164 Uiso 1 1 calc R U . . .
H30B H 1.092147 0.347906 0.448499 0.164 Uiso 1 1 calc R U . . .
H30C H 0.983713 0.352890 0.451744 0.164 Uiso 1 1 calc R U . . .
C31 C 0.9113(16) 0.2698(8) 0.4533(6) 0.104(4) Uani 1 1 d . . . . .
H31A H 0.923067 0.280903 0.488189 0.156 Uiso 1 1 calc R U . . .
H31B H 0.862984 0.285359 0.445197 0.156 Uiso 1 1 calc R U . . .
H31C H 0.888467 0.234191 0.436386 0.156 Uiso 1 1 calc R U . . .
C32 C 1.0796(15) 0.2624(8) 0.4526(6) 0.103(5) Uani 1 1 d . . . . .
H32A H 1.090600 0.275087 0.487784 0.155 Uiso 1 1 calc R U . . .
H32B H 1.059098 0.226656 0.437150 0.155 Uiso 1 1 calc R U . . .
H32C H 1.138836 0.271543 0.442580 0.155 Uiso 1 1 calc R U . . .
C41 C 0.5539(15) 0.0323(5) 0.1810(6) 0.086(3) Uani 1 1 d . . . . .
C42 C 0.5776(18) 0.0288(6) 0.1327(6) 0.113(5) Uani 1 1 d . . . . .
H42A H 0.592861 -0.003053 0.113697 0.170 Uiso 1 1 calc R U . . .
H42B H 0.522451 0.032319 0.114602 0.170 Uiso 1 1 calc R U . . .
H42C H 0.632712 0.054901 0.138942 0.170 Uiso 1 1 calc R U . . .
C43 C 0.6416(17) 0.0299(8) 0.2082(8) 0.115(5) Uani 1 1 d . . . . .
H43A H 0.659258 -0.001395 0.189784 0.172 Uiso 1 1 calc R U . . .
H43B H 0.693949 0.056779 0.213158 0.172 Uiso 1 1 calc R U . . .
H43C H 0.629522 0.032877 0.239586 0.172 Uiso 1 1 calc R U . . .
C44 C 0.4699(17) -0.0058(6) 0.1743(7) 0.119(6) Uani 1 1 d . . . . .
H44A H 0.482274 -0.038285 0.154939 0.179 Uiso 1 1 calc R U . . .
H44B H 0.458569 -0.002593 0.205871 0.179 Uiso 1 1 calc R U . . .
H44C H 0.413406 -0.001756 0.157606 0.179 Uiso 1 1 calc R U . . .
C45 C 0.5830(12) 0.1758(6) 0.3207(5) 0.070(3) Uani 1 1 d . . . . .
C46 C 0.5364(18) 0.2147(8) 0.3546(6) 0.118(6) Uani 1 1 d . . . . .
H46A H 0.552456 0.218614 0.387467 0.176 Uiso 1 1 calc R U . . .
H46B H 0.559719 0.245782 0.354274 0.176 Uiso 1 1 calc R U . . .
H46C H 0.466905 0.204717 0.344101 0.176 Uiso 1 1 calc R U . . .
C47 C 0.6903(14) 0.1903(9) 0.3348(7) 0.111(5) Uani 1 1 d . U . . .
H47A H 0.709177 0.192037 0.366518 0.167 Uiso 1 1 calc R U . . .
H47B H 0.718537 0.165873 0.310758 0.167 Uiso 1 1 calc R U . . .
H47C H 0.712932 0.222319 0.336216 0.167 Uiso 1 1 calc R U . . .
C48 C 0.5493(17) 0.1297(7) 0.3233(6) 0.107(5) Uani 1 1 d . . . . .
H48A H 0.571096 0.134238 0.355910 0.161 Uiso 1 1 calc R U . . .
H48B H 0.479373 0.120768 0.315778 0.161 Uiso 1 1 calc R U . . .
H48C H 0.575312 0.103597 0.299914 0.161 Uiso 1 1 calc R U . . .
C49 C 0.4095(11) 0.1475(7) 0.1716(6) 0.080(3) Uani 1 1 d . . . . .
C50 C 0.3924(13) 0.1949(8) 0.1897(9) 0.123(5) Uani 1 1 d . . . . .
H50A H 0.422637 0.213803 0.223799 0.184 Uiso 1 1 calc R U . . .
H50B H 0.419213 0.210875 0.171288 0.184 Uiso 1 1 calc R U . . .
H50C H 0.323394 0.193160 0.186744 0.184 Uiso 1 1 calc R U . . .
C51 C 0.3490(15) 0.1301(11) 0.1997(9) 0.135(6) Uani 1 1 d . U . . .
H51A H 0.352183 0.096172 0.191416 0.202 Uiso 1 1 calc R U . . .
H51B H 0.372511 0.150812 0.234293 0.202 Uiso 1 1 calc R U . . .
H51C H 0.282668 0.131731 0.191636 0.202 Uiso 1 1 calc R U . . .
C52 C 0.3723(15) 0.1127(10) 0.1223(7) 0.148(8) Uani 1 1 d . . . . .
H52A H 0.390728 0.081701 0.115726 0.222 Uiso 1 1 calc R U . . .
H52B H 0.302479 0.107491 0.116497 0.222 Uiso 1 1 calc R U . . .
H52C H 0.398297 0.125206 0.101041 0.222 Uiso 1 1 calc R U . . .
C61 C 0.7173(13) 0.3995(6) 0.4772(5) 0.076(3) Uani 1 1 d . . . . .
C62 C 0.8284(14) 0.4116(8) 0.4897(6) 0.096(4) Uani 1 1 d . . . . .
H62A H 0.849057 0.392394 0.505118 0.144 Uiso 1 1 calc R U . . .
H62B H 0.854746 0.403535 0.459959 0.144 Uiso 1 1 calc R U . . .
H62C H 0.851301 0.446548 0.511734 0.144 Uiso 1 1 calc R U . . .
C63 C 0.6792(15) 0.3464(6) 0.4441(5) 0.088(5) Uani 1 1 d . . . . .
H63A H 0.697218 0.327070 0.460025 0.132 Uiso 1 1 calc R U . . .
H63B H 0.609422 0.339984 0.436149 0.132 Uiso 1 1 calc R U . . .
H63C H 0.705995 0.337191 0.414429 0.132 Uiso 1 1 calc R U . . .
C64 C 0.6765(15) 0.4182(7) 0.5236(5) 0.093(4) Uani 1 1 d . . . . .
H64A H 0.690884 0.399946 0.541209 0.139 Uiso 1 1 calc R U . . .
H64B H 0.705126 0.453068 0.543688 0.139 Uiso 1 1 calc R U . . .
H64C H 0.607069 0.413803 0.515708 0.139 Uiso 1 1 calc R U . . .
C65 C 0.4813(12) 0.4028(7) 0.3745(7) 0.089(3) Uani 1 1 d . . . . .
C66 C 0.4792(17) 0.4544(8) 0.3921(10) 0.140(6) Uani 1 1 d . U . . .
H66A H 0.524491 0.473833 0.422506 0.210 Uiso 1 1 calc R U . . .
H66B H 0.496970 0.464942 0.368096 0.210 Uiso 1 1 calc R U . . .
H66C H 0.414636 0.458948 0.397412 0.210 Uiso 1 1 calc R U . . .
C67 C 0.4153(14) 0.3739(10) 0.3299(8) 0.140(6) Uani 1 1 d . U . . .
H67A H 0.351854 0.380983 0.334328 0.210 Uiso 1 1 calc R U . . .
H67B H 0.436769 0.381945 0.304911 0.210 Uiso 1 1 calc R U . . .
H67C H 0.412193 0.339146 0.320091 0.210 Uiso 1 1 calc R U . . .
C68 C 0.4440(19) 0.3835(12) 0.4059(10) 0.155(6) Uani 1 1 d . U . . .
H68A H 0.484366 0.400840 0.437981 0.232 Uiso 1 1 calc R U . . .
H68B H 0.378584 0.388083 0.408565 0.232 Uiso 1 1 calc R U . . .
H68C H 0.444006 0.348509 0.392222 0.232 Uiso 1 1 calc R U . . .
C69 C 0.7589(12) 0.5238(5) 0.4368(5) 0.071(3) Uani 1 1 d . . . . .
C70 C 0.7046(14) 0.5440(6) 0.4806(5) 0.090(4) Uani 1 1 d . . . . .
H70A H 0.701776 0.522766 0.496316 0.135 Uiso 1 1 calc R U . . .
H70B H 0.738611 0.577226 0.503832 0.135 Uiso 1 1 calc R U . . .
H70C H 0.639577 0.544618 0.468794 0.135 Uiso 1 1 calc R U . . .
C71 C 0.7643(16) 0.5554(6) 0.4123(6) 0.096(4) Uani 1 1 d . . . . .
H71A H 0.801916 0.588120 0.434637 0.145 Uiso 1 1 calc R U . . .
H71B H 0.794772 0.541158 0.383978 0.145 Uiso 1 1 calc R U . . .
H71C H 0.699635 0.557664 0.401927 0.145 Uiso 1 1 calc R U . . .
C72 C 0.8585(13) 0.5180(6) 0.4536(6) 0.090(4) Uani 1 1 d . . . . .
H72A H 0.851519 0.496972 0.469523 0.136 Uiso 1 1 calc R U . . .
H72B H 0.889307 0.503142 0.425534 0.136 Uiso 1 1 calc R U . . .
H72C H 0.897868 0.550201 0.476296 0.136 Uiso 1 1 calc R U . . .
C81 C 1.1497(14) 0.4305(7) 0.3890(6) 0.103(4) Uani 1 1 d . . . . .
H81A H 1.197488 0.456919 0.415400 0.154 Uiso 1 1 calc R U . . .
H81B H 1.094252 0.421890 0.402006 0.154 Uiso 1 1 calc R U . . .
H81C H 1.177429 0.401799 0.373477 0.154 Uiso 1 1 calc R U . . .
C82 C 1.1186(11) 0.4472(5) 0.3525(5) 0.076(3) Uani 1 1 d . . . . .
C83 C 1.2066(11) 0.4587(7) 0.3323(6) 0.092(4) Uani 1 1 d . . . . .
H83A H 1.253313 0.486327 0.358194 0.138 Uiso 1 1 calc R U . . .
H83B H 1.235218 0.430021 0.319257 0.138 Uiso 1 1 calc R U . . .
H83C H 1.187690 0.467250 0.306595 0.138 Uiso 1 1 calc R U . . .
C84 C 1.0720(14) 0.4924(6) 0.3695(6) 0.101(5) Uani 1 1 d . . . . .
H84A H 1.117281 0.520986 0.395048 0.151 Uiso 1 1 calc R U . . .
H84B H 1.054995 0.498971 0.342142 0.151 Uiso 1 1 calc R U . . .
H84C H 1.014226 0.485881 0.381927 0.151 Uiso 1 1 calc R U . . .
C85 C 0.9924(12) 0.4557(6) 0.2180(6) 0.078(3) Uani 1 1 d . . . . .
C86 C 1.1018(14) 0.4753(8) 0.2174(8) 0.106(5) Uani 1 1 d . . . . .
H86A H 1.104547 0.486910 0.192914 0.159 Uiso 1 1 calc R U . . .
H86B H 1.131523 0.502298 0.249200 0.159 Uiso 1 1 calc R U . . .
H86C H 1.136062 0.448722 0.209727 0.159 Uiso 1 1 calc R U . . .
C87 C 0.9467(16) 0.4156(8) 0.1697(6) 0.109(6) Uani 1 1 d . . . . .
H87A H 0.947072 0.428044 0.145858 0.164 Uiso 1 1 calc R U . . .
H87B H 0.982178 0.389341 0.160843 0.164 Uiso 1 1 calc R U . . .
H87C H 0.880651 0.402760 0.170518 0.164 Uiso 1 1 calc R U . . .
C88 C 0.9464(17) 0.4994(8) 0.2371(8) 0.112(5) Uani 1 1 d . . . . .
H88A H 0.942867 0.512679 0.213883 0.168 Uiso 1 1 calc R U . . .
H88B H 0.881758 0.489336 0.241799 0.168 Uiso 1 1 calc R U . . .
H88C H 0.984598 0.524617 0.268014 0.168 Uiso 1 1 calc R U . . .
C89 C 1.1402(11) 0.3321(5) 0.2042(5) 0.069(3) Uani 1 1 d . . . . .
C90 C 1.2423(12) 0.3492(7) 0.1994(7) 0.097(4) Uani 1 1 d . . . . .
H90A H 1.271049 0.320790 0.184044 0.145 Uiso 1 1 calc R U . . .
H90B H 1.241284 0.366309 0.179495 0.145 Uiso 1 1 calc R U . . .
H90C H 1.280088 0.371394 0.231470 0.145 Uiso 1 1 calc R U . . .
C91 C 1.0776(13) 0.2999(6) 0.1550(5) 0.084(4) Uani 1 1 d . . . . .
H91A H 1.099512 0.269325 0.139136 0.125 Uiso 1 1 calc R U . . .
H91B H 1.011227 0.292630 0.158926 0.125 Uiso 1 1 calc R U . . .
H91C H 1.081826 0.317067 0.135108 0.125 Uiso 1 1 calc R U . . .
C92 C 1.1408(14) 0.3051(6) 0.2344(6) 0.086(4) Uani 1 1 d . . . . .
H92A H 1.163773 0.275004 0.217448 0.128 Uiso 1 1 calc R U . . .
H92B H 1.183083 0.325931 0.265566 0.128 Uiso 1 1 calc R U . . .
H92C H 1.075825 0.296763 0.239715 0.128 Uiso 1 1 calc R U . . .
C101 C 0.5293(16) 0.3298(7) 0.1240(7) 0.102(4) Uani 1 1 d . . . . .
C102 C 0.4963(17) 0.3296(9) 0.1684(7) 0.123(5) Uani 1 1 d . . . . .
H10D H 0.491867 0.362717 0.190990 0.185 Uiso 1 1 calc R U . . .
H10E H 0.433519 0.307487 0.159069 0.185 Uiso 1 1 calc R U . . .
H10F H 0.542340 0.318303 0.184038 0.185 Uiso 1 1 calc R U . . .
C103 C 0.6255(16) 0.3662(7) 0.1384(7) 0.115(5) Uani 1 1 d . . . . .
H10G H 0.617826 0.399253 0.159454 0.172 Uiso 1 1 calc R U . . .
H10H H 0.672805 0.357124 0.155714 0.172 Uiso 1 1 calc R U . . .
H10I H 0.647254 0.365450 0.109379 0.172 Uiso 1 1 calc R U . . .
C104 C 0.4574(18) 0.3452(9) 0.0970(8) 0.137(6) Uani 1 1 d . . . . .
H10J H 0.453277 0.379027 0.117685 0.205 Uiso 1 1 calc R U . . .
H10K H 0.478485 0.342902 0.067348 0.205 Uiso 1 1 calc R U . . .
H10L H 0.394397 0.323575 0.088906 0.205 Uiso 1 1 calc R U . . .
C105 C 0.757(2) 0.2505(10) 0.0353(8) 0.117(4) Uani 1 1 d . . . . .
C106 C 0.8355(19) 0.2854(12) 0.0740(9) 0.159(8) Uani 1 1 d . U . . .
H10M H 0.826509 0.318752 0.083598 0.239 Uiso 1 1 calc R U . . .
H10N H 0.836255 0.278681 0.101868 0.239 Uiso 1 1 calc R U . . .
H10O H 0.896365 0.282182 0.062492 0.239 Uiso 1 1 calc R U . . .
C107 C 0.750(2) 0.2616(13) -0.0064(9) 0.169(9) Uani 1 1 d . . . . .
H10P H 0.740969 0.295114 0.004357 0.254 Uiso 1 1 calc R U . . .
H10Q H 0.809127 0.258501 -0.019798 0.254 Uiso 1 1 calc R U . . .
H10R H 0.695795 0.238641 -0.031334 0.254 Uiso 1 1 calc R U . . .
C108 C 0.770(3) 0.2034(11) 0.0219(11) 0.185(9) Uani 1 1 d . . . . .
H10S H 0.717685 0.179907 -0.003994 0.277 Uiso 1 1 calc R U . . .
H10T H 0.830964 0.200200 0.010399 0.277 Uiso 1 1 calc R U . . .
H10U H 0.770853 0.196699 0.049776 0.277 Uiso 1 1 calc R U . . .
C109 C 0.4617(16) 0.1681(7) 0.0107(6) 0.103(4) Uani 1 1 d . U . . .
C110 C 0.3635(17) 0.1691(11) 0.0273(8) 0.142(6) Uani 1 1 d . . . . .
H11D H 0.357947 0.203099 0.045622 0.213 Uiso 1 1 calc R U . . .
H11E H 0.312301 0.152157 -0.001062 0.213 Uiso 1 1 calc R U . . .
H11F H 0.358237 0.152670 0.047783 0.213 Uiso 1 1 calc R U . . .
C111 C 0.4650(19) 0.2002(9) -0.0144(7) 0.140(6) Uani 1 1 d . U . . .
H11G H 0.456346 0.232617 0.007899 0.210 Uiso 1 1 calc R U . . .
H11H H 0.527034 0.203461 -0.024583 0.210 Uiso 1 1 calc R U . . .
H11I H 0.413913 0.185353 -0.042778 0.210 Uiso 1 1 calc R U . . .
C112 C 0.4732(17) 0.1190(7) -0.0163(7) 0.128(6) Uani 1 1 d . . . . .
H11J H 0.424701 0.102096 -0.045825 0.192 Uiso 1 1 calc R U . . .
H11K H 0.536966 0.119592 -0.024888 0.192 Uiso 1 1 calc R U . . .
H11L H 0.465638 0.101634 0.003275 0.192 Uiso 1 1 calc R U . . .
U3 U 0.60158(3) 0.79254(2) 0.29054(2) 0.03961(9) Uani 1 1 d . . . . .
U4 U 0.48737(3) 0.70000(2) 0.30787(2) 0.04191(9) Uani 1 1 d . . . . .
Cs5 Cs 0.33981(7) 0.55891(3) 0.20208(3) 0.0668(2) Uani 1 1 d . . . . .
Cs6 Cs 0.53613(5) 0.65382(2) 0.16929(2) 0.04766(16) Uani 1 1 d . . . . .
Cs7 Cs 0.27819(6) 0.70083(3) 0.21495(3) 0.0611(2) Uani 1 1 d . . . . .
Cs8 Cs 0.49329(7) 0.84305(3) 0.40414(3) 0.0676(2) Uani 1 1 d . . . . .
Si7 Si 0.3729(3) 0.73748(16) 0.42170(12) 0.0649(9) Uani 1 1 d . . . . .
Si8 Si 0.2346(3) 0.57359(12) 0.10388(12) 0.0575(8) Uani 1 1 d . . . . .
Si9 Si 0.6042(3) 0.58714(11) 0.24680(12) 0.0512(7) Uani 1 1 d . . . . .
Si10 Si 0.4019(3) 0.85635(12) 0.28873(11) 0.0530(7) Uani 1 1 d . . . . .
Si11 Si 0.7653(3) 0.89225(13) 0.40785(14) 0.0699(10) Uani 1 1 d . . . . .
Si12 Si 0.7083(3) 0.76743(12) 0.17650(11) 0.0509(7) Uani 1 1 d . . . . .
O6 O 0.3678(6) 0.6574(3) 0.2772(3) 0.0561(15) Uani 1 1 d . . . . .
O121 O 0.4228(7) 0.7354(4) 0.3780(3) 0.0662(18) Uani 1 1 d . . . . .
O122 O 0.4295(8) 0.7183(5) 0.4542(4) 0.081(2) Uani 1 1 d . . . . .
O123 O 0.2617(9) 0.7067(5) 0.4094(4) 0.094(3) Uani 1 1 d . . . . .
O124 O 0.3656(9) 0.7952(4) 0.4544(3) 0.079(2) Uani 1 1 d . . . . .
O141 O 0.3356(6) 0.6070(3) 0.1344(3) 0.0632(18) Uani 1 1 d . . . . .
O142 O 0.2002(8) 0.5697(4) 0.0504(3) 0.077(2) Uani 1 1 d . . . . .
O143 O 0.2210(8) 0.5165(3) 0.0947(4) 0.080(2) Uani 1 1 d . . . . .
O144 O 0.1547(7) 0.5942(3) 0.1397(3) 0.0631(17) Uani 1 1 d . . . . .
O161 O 0.5544(6) 0.6321(3) 0.2652(3) 0.0528(14) Uani 1 1 d . . . . .
O162 O 0.7047(7) 0.5936(3) 0.2807(3) 0.0584(18) Uani 1 1 d . . . . .
O163 O 0.6174(7) 0.5739(3) 0.1906(3) 0.0573(16) Uani 1 1 d . . . . .
O164 O 0.5348(7) 0.5363(3) 0.2407(3) 0.0625(16) Uani 1 1 d . . . . .
O181 O 0.5055(6) 0.8466(3) 0.2988(3) 0.0542(14) Uani 1 1 d . . . . .
O182 O 0.3367(7) 0.8421(4) 0.3238(3) 0.0737(19) Uani 1 1 d . . . . .
O183 O 0.4048(8) 0.9127(3) 0.2987(3) 0.070(2) Uani 1 1 d . . . . .
O184 O 0.3393(7) 0.8212(3) 0.2339(3) 0.0636(18) Uani 1 1 d . . . . .
O201 O 0.7033(6) 0.8546(3) 0.3560(3) 0.0626(17) Uani 1 1 d . . . . .
O202 O 0.8503(11) 0.9324(5) 0.4102(5) 0.130(4) Uani 1 1 d . . . . .
O203 O 0.6897(8) 0.9183(4) 0.4427(4) 0.093(2) Uani 1 1 d . . . . .
O204 O 0.8187(11) 0.8675(6) 0.4360(4) 0.114(3) Uani 1 1 d . U . . .
O221 O 0.6709(6) 0.7676(3) 0.2231(3) 0.0514(15) Uani 1 1 d . . . . .
O222 O 0.6858(7) 0.8114(3) 0.1639(3) 0.0634(19) Uani 1 1 d . . . . .
O223 O 0.6516(7) 0.7151(3) 0.1300(3) 0.0573(17) Uani 1 1 d . . . . .
O224 O 0.8251(7) 0.7711(4) 0.1793(4) 0.0700(19) Uani 1 1 d . . . . .
N3 N 0.5985(8) 0.7484(4) 0.3361(3) 0.0513(14) Uani 1 1 d . . . . .
N4 N 0.4812(7) 0.7332(3) 0.2600(3) 0.0443(13) Uani 1 1 d . . . . .
C121 C 0.5273(14) 0.7228(8) 0.4711(5) 0.086(3) Uani 1 1 d . . . . .
C122 C 0.5870(17) 0.7701(10) 0.4813(9) 0.137(7) Uani 1 1 d . . . . .
H12D H 0.653478 0.771364 0.492774 0.206 Uiso 1 1 calc R U . . .
H12E H 0.582924 0.773979 0.451755 0.206 Uiso 1 1 calc R U . . .
H12F H 0.564320 0.796586 0.506175 0.206 Uiso 1 1 calc R U . . .
C123 C 0.5655(17) 0.6855(10) 0.4307(7) 0.126(6) Uani 1 1 d . . . . .
H12G H 0.633020 0.687984 0.441577 0.189 Uiso 1 1 calc R U . . .
H12H H 0.529135 0.652592 0.421810 0.189 Uiso 1 1 calc R U . . .
H12I H 0.559027 0.691852 0.402639 0.189 Uiso 1 1 calc R U . . .
C124 C 0.5399(16) 0.7125(10) 0.5135(6) 0.120(6) Uani 1 1 d . . . . .
H12J H 0.607999 0.716006 0.524129 0.180 Uiso 1 1 calc R U . . .
H12K H 0.514176 0.735798 0.539930 0.180 Uiso 1 1 calc R U . . .
H12L H 0.505699 0.679142 0.504252 0.180 Uiso 1 1 calc R U . . .
C125 C 0.2097(13) 0.6584(7) 0.3756(5) 0.084(3) Uani 1 1 d . . . . .
C126 C 0.2729(14) 0.6194(7) 0.3592(7) 0.100(4) Uani 1 1 d . . . . .
H12M H 0.232882 0.587495 0.336229 0.150 Uiso 1 1 calc R U . . .
H12N H 0.322616 0.629034 0.343707 0.150 Uiso 1 1 calc R U . . .
H12O H 0.302920 0.617248 0.387428 0.150 Uiso 1 1 calc R U . . .
C127 C 0.1340(15) 0.6474(9) 0.4022(7) 0.111(5) Uani 1 1 d . . . . .
H12P H 0.094179 0.614706 0.381701 0.167 Uiso 1 1 calc R U . . .
H12Q H 0.164920 0.648769 0.432100 0.167 Uiso 1 1 calc R U . . .
H12R H 0.094079 0.671717 0.409852 0.167 Uiso 1 1 calc R U . . .
C128 C 0.1628(14) 0.6637(10) 0.3320(6) 0.114(6) Uani 1 1 d . . . . .
H12S H 0.125936 0.631721 0.307349 0.170 Uiso 1 1 calc R U . . .
H12T H 0.120243 0.686619 0.342753 0.170 Uiso 1 1 calc R U . . .
H12U H 0.212651 0.676126 0.318365 0.170 Uiso 1 1 calc R U . . .
C129 C 0.3179(15) 0.8194(8) 0.4951(5) 0.091(4) Uani 1 1 d . . . . .
C130 C 0.3711(18) 0.8733(8) 0.5206(7) 0.132(7) Uani 1 1 d . . . . .
H13A H 0.342330 0.891484 0.548434 0.199 Uiso 1 1 calc R U . . .
H13B H 0.438476 0.875420 0.531566 0.199 Uiso 1 1 calc R U . . .
H13C H 0.366606 0.887220 0.497996 0.199 Uiso 1 1 calc R U . . .
C131 C 0.3203(16) 0.7924(9) 0.5268(6) 0.114(6) Uani 1 1 d . . . . .
H13D H 0.288605 0.808065 0.554347 0.171 Uiso 1 1 calc R U . . .
H13E H 0.286891 0.758089 0.507482 0.171 Uiso 1 1 calc R U . . .
H13F H 0.386742 0.793910 0.538661 0.171 Uiso 1 1 calc R U . . .
C132 C 0.2103(15) 0.8136(10) 0.4745(7) 0.122(6) Uani 1 1 d . . . . .
H13G H 0.176970 0.829487 0.501254 0.182 Uiso 1 1 calc R U . . .
H13H H 0.207022 0.828821 0.452995 0.182 Uiso 1 1 calc R U . . .
H13I H 0.179797 0.778722 0.456436 0.182 Uiso 1 1 calc R U . . .
C141 C 0.2262(16) 0.6045(7) 0.0308(6) 0.099(4) Uani 1 1 d . . . . .
C142 C 0.3228(18) 0.5943(10) 0.0147(8) 0.129(5) Uani 1 1 d . . . . .
H14A H 0.313195 0.560323 -0.010203 0.194 Uiso 1 1 calc R U . . .
H14B H 0.347204 0.616409 0.001686 0.194 Uiso 1 1 calc R U . . .
H14C H 0.369027 0.599690 0.042573 0.194 Uiso 1 1 calc R U . . .
C143 C 0.2379(17) 0.6547(7) 0.0679(6) 0.113(5) Uani 1 1 d . U . . .
H14D H 0.255069 0.677140 0.054159 0.170 Uiso 1 1 calc R U . . .
H14E H 0.177867 0.659299 0.079975 0.170 Uiso 1 1 calc R U . . .
H14F H 0.288661 0.661571 0.094587 0.170 Uiso 1 1 calc R U . . .
C144 C 0.1518(16) 0.5912(8) -0.0124(6) 0.122(6) Uani 1 1 d . . . . .
H14G H 0.147208 0.557077 -0.035999 0.182 Uiso 1 1 calc R U . . .
H14H H 0.089895 0.595053 -0.002316 0.182 Uiso 1 1 calc R U . . .
H14I H 0.169801 0.612632 -0.027071 0.182 Uiso 1 1 calc R U . . .
C145 C 0.2435(16) 0.4727(7) 0.0575(7) 0.102(4) Uani 1 1 d . . . . .
C146 C 0.3344(17) 0.4881(8) 0.0415(7) 0.121(5) Uani 1 1 d . . . . .
H14J H 0.350479 0.459095 0.016492 0.182 Uiso 1 1 calc R U . . .
H14K H 0.324003 0.510757 0.028368 0.182 Uiso 1 1 calc R U . . .
H14L H 0.386938 0.504255 0.069193 0.182 Uiso 1 1 calc R U . . .
C147 C 0.1646(17) 0.4491(6) 0.0127(7) 0.129(7) Uani 1 1 d . . . . .
H14M H 0.180541 0.419858 -0.011919 0.193 Uiso 1 1 calc R U . . .
H14N H 0.103780 0.439985 0.021516 0.193 Uiso 1 1 calc R U . . .
H14O H 0.159096 0.472472 -0.000115 0.193 Uiso 1 1 calc R U . . .
C148 C 0.2604(19) 0.4393(7) 0.0776(7) 0.127(6) Uani 1 1 d . . . . .
H14P H 0.275516 0.409952 0.052605 0.191 Uiso 1 1 calc R U . . .
H14Q H 0.314073 0.455642 0.104802 0.191 Uiso 1 1 calc R U . . .
H14R H 0.202938 0.429881 0.088780 0.191 Uiso 1 1 calc R U . . .
C149 C 0.0523(11) 0.5821(6) 0.1344(6) 0.080(3) Uani 1 1 d . . . . .
C150 C 0.0076(15) 0.6059(11) 0.1082(8) 0.132(6) Uani 1 1 d . . . . .
H15A H -0.062027 0.597509 0.104723 0.199 Uiso 1 1 calc R U . . .
H15B H 0.030181 0.641492 0.126393 0.199 Uiso 1 1 calc R U . . .
H15C H 0.025344 0.594457 0.076115 0.199 Uiso 1 1 calc R U . . .
C151 C 0.0109(17) 0.5279(8) 0.1102(9) 0.150(8) Uani 1 1 d . . . . .
H15D H -0.058719 0.522112 0.107659 0.226 Uiso 1 1 calc R U . . .
H15E H 0.026903 0.513005 0.077781 0.226 Uiso 1 1 calc R U . . .
H15F H 0.037533 0.513257 0.129281 0.226 Uiso 1 1 calc R U . . .
C152 C 0.0264(15) 0.6050(8) 0.1853(6) 0.104(5) Uani 1 1 d . . . . .
H15G H -0.043136 0.597267 0.182735 0.156 Uiso 1 1 calc R U . . .
H15H H 0.056288 0.591640 0.204913 0.156 Uiso 1 1 calc R U . . .
H15I H 0.049617 0.640541 0.200662 0.156 Uiso 1 1 calc R U . . .
C161 C 0.7814(10) 0.6353(5) 0.3087(5) 0.064(2) Uani 1 1 d . . . . .
C162 C 0.8001(12) 0.6665(5) 0.2832(6) 0.077(3) Uani 1 1 d . . . . .
H16A H 0.852671 0.694705 0.302972 0.115 Uiso 1 1 calc R U . . .
H16B H 0.817353 0.647094 0.251881 0.115 Uiso 1 1 calc R U . . .
H16C H 0.742393 0.678069 0.278155 0.115 Uiso 1 1 calc R U . . .
C163 C 0.7598(12) 0.6650(6) 0.3575(5) 0.080(4) Uani 1 1 d . . . . .
H16D H 0.812782 0.693273 0.376163 0.120 Uiso 1 1 calc R U . . .
H16E H 0.700985 0.676302 0.354144 0.120 Uiso 1 1 calc R U . . .
H16F H 0.751471 0.644838 0.374366 0.120 Uiso 1 1 calc R U . . .
C164 C 0.8681(11) 0.6138(6) 0.3140(6) 0.081(4) Uani 1 1 d . . . . .
H16G H 0.923825 0.640484 0.332887 0.122 Uiso 1 1 calc R U . . .
H16H H 0.854603 0.593726 0.330509 0.122 Uiso 1 1 calc R U . . .
H16I H 0.881435 0.593593 0.281923 0.122 Uiso 1 1 calc R U . . .
C165 C 0.6505(12) 0.5344(5) 0.1537(5) 0.072(3) Uani 1 1 d . . . . .
C166 C 0.6849(17) 0.5535(7) 0.1197(7) 0.110(5) Uani 1 1 d . . . . .
H16J H 0.708138 0.528067 0.093974 0.165 Uiso 1 1 calc R U . . .
H16K H 0.631983 0.562261 0.105505 0.165 Uiso 1 1 calc R U . . .
H16L H 0.736852 0.582414 0.137594 0.165 Uiso 1 1 calc R U . . .
C167 C 0.5693(15) 0.4900(6) 0.1292(6) 0.109(5) Uani 1 1 d . . . . .
H16M H 0.591014 0.463113 0.104309 0.164 Uiso 1 1 calc R U . . .
H16N H 0.548303 0.480085 0.153170 0.164 Uiso 1 1 calc R U . . .
H16O H 0.515954 0.497859 0.114312 0.164 Uiso 1 1 calc R U . . .
C168 C 0.7283(14) 0.5188(7) 0.1743(6) 0.094(4) Uani 1 1 d . . . . .
H16P H 0.748125 0.492236 0.148200 0.141 Uiso 1 1 calc R U . . .
H16Q H 0.782857 0.546605 0.191436 0.141 Uiso 1 1 calc R U . . .
H16R H 0.705182 0.507458 0.196907 0.141 Uiso 1 1 calc R U . . .
C169 C 0.5214(12) 0.5162(5) 0.2755(5) 0.068(2) Uani 1 1 d . . . . .
C170 C 0.4272(13) 0.4777(6) 0.2539(6) 0.088(4) Uani 1 1 d . . . . .
H17A H 0.414400 0.463043 0.275449 0.132 Uiso 1 1 calc R U . . .
H17B H 0.374922 0.493343 0.250282 0.132 Uiso 1 1 calc R U . . .
H17C H 0.432040 0.452204 0.222251 0.132 Uiso 1 1 calc R U . . .
C171 C 0.5136(14) 0.5551(6) 0.3235(6) 0.084(4) Uani 1 1 d . . . . .
H17D H 0.504769 0.541016 0.345742 0.126 Uiso 1 1 calc R U . . .
H17E H 0.572098 0.580799 0.336298 0.126 Uiso 1 1 calc R U . . .
H17F H 0.458722 0.569186 0.319871 0.126 Uiso 1 1 calc R U . . .
C181 C 0.2410(12) 0.8481(7) 0.3340(6) 0.087(3) Uani 1 1 d . . . . .
C182 C 0.1841(14) 0.8557(11) 0.2990(7) 0.125(6) Uani 1 1 d . U . . .
H18A H 0.180753 0.828826 0.266784 0.188 Uiso 1 1 calc R U . . .
H18B H 0.119491 0.856577 0.306405 0.188 Uiso 1 1 calc R U . . .
H18C H 0.212940 0.886733 0.299874 0.188 Uiso 1 1 calc R U . . .
C183 C 0.2504(15) 0.8864(9) 0.3835(7) 0.122(6) Uani 1 1 d . U . . .
H18D H 0.290023 0.878980 0.405573 0.183 Uiso 1 1 calc R U . . .
H18E H 0.280370 0.917972 0.385841 0.183 Uiso 1 1 calc R U . . .
H18F H 0.186921 0.887816 0.392372 0.183 Uiso 1 1 calc R U . . .
C184 C 0.1905(15) 0.7995(8) 0.3257(9) 0.128(6) Uani 1 1 d . . . . .
H18G H 0.223428 0.790071 0.348077 0.192 Uiso 1 1 calc R U . . .
H18H H 0.124762 0.800631 0.331206 0.192 Uiso 1 1 calc R U . . .
H18I H 0.189632 0.775501 0.292415 0.192 Uiso 1 1 calc R U . . .
C185 C 0.4677(14) 0.9593(5) 0.3298(6) 0.086(4) Uani 1 1 d . . . . .
C186 C 0.5509(16) 0.9656(8) 0.3057(8) 0.120(5) Uani 1 1 d . . . . .
H18J H 0.594379 0.997229 0.326508 0.180 Uiso 1 1 calc R U . . .
H18K H 0.585055 0.939242 0.300201 0.180 Uiso 1 1 calc R U . . .
H18L H 0.527534 0.964462 0.274713 0.180 Uiso 1 1 calc R U . . .
C187 C 0.5082(15) 0.9616(7) 0.3779(6) 0.106(5) Uani 1 1 d . . . . .
H18M H 0.550659 0.993603 0.398347 0.158 Uiso 1 1 calc R U . . .
H18N H 0.455630 0.956743 0.394280 0.158 Uiso 1 1 calc R U . . .
H18O H 0.544251 0.935845 0.371957 0.158 Uiso 1 1 calc R U . . .
C188 C 0.4098(19) 0.9984(7) 0.3384(8) 0.130(6) Uani 1 1 d . . . . .
H18P H 0.450649 1.030746 0.359530 0.196 Uiso 1 1 calc R U . . .
H18Q H 0.385300 0.997123 0.307467 0.196 Uiso 1 1 calc R U . . .
H18R H 0.356129 0.992648 0.353756 0.196 Uiso 1 1 calc R U . . .
C189 C 0.3427(13) 0.8205(6) 0.1882(5) 0.078(3) Uani 1 1 d . . . . .
C190 C 0.3682(17) 0.8693(7) 0.1890(6) 0.109(5) Uani 1 1 d . . . . .
H19A H 0.368518 0.864761 0.156032 0.163 Uiso 1 1 calc R U . . .
H19B H 0.321115 0.888525 0.202981 0.163 Uiso 1 1 calc R U . . .
H19C H 0.431758 0.886510 0.208678 0.163 Uiso 1 1 calc R U . . .
C191 C 0.2450(14) 0.7907(8) 0.1553(6) 0.110(6) Uani 1 1 d . . . . .
H19D H 0.244913 0.789509 0.123421 0.165 Uiso 1 1 calc R U . . .
H19E H 0.234276 0.757394 0.151802 0.165 Uiso 1 1 calc R U . . .
H19F H 0.194019 0.806395 0.169738 0.165 Uiso 1 1 calc R U . . .
C192 C 0.4184(17) 0.7903(9) 0.1664(7) 0.116(6) Uani 1 1 d . . . . .
H19G H 0.423583 0.788606 0.134671 0.175 Uiso 1 1 calc R U . . .
H19H H 0.480455 0.806115 0.187914 0.175 Uiso 1 1 calc R U . . .
H19I H 0.398620 0.757134 0.162778 0.175 Uiso 1 1 calc R U . . .
C201 C 0.888(2) 0.9555(10) 0.3802(11) 0.145(5) Uani 1 1 d . . . . .
C202 C 0.961(2) 0.9969(10) 0.4151(10) 0.173(8) Uani 1 1 d . U . . .
H20A H 1.016053 0.985299 0.423178 0.260 Uiso 1 1 calc R U . . .
H20B H 0.980221 1.019088 0.401415 0.260 Uiso 1 1 calc R U . . .
H20C H 0.935071 1.014341 0.444458 0.260 Uiso 1 1 calc R U . . .
C203 C 0.800(2) 0.9678(10) 0.3649(10) 0.160(6) Uani 1 1 d . . . . .
H20D H 0.755166 0.937783 0.341442 0.240 Uiso 1 1 calc R U . . .
H20E H 0.770991 0.984574 0.393102 0.240 Uiso 1 1 calc R U . . .
H20F H 0.816141 0.989320 0.350058 0.240 Uiso 1 1 calc R U . . .
C204 C 0.918(2) 0.9148(10) 0.3394(9) 0.149(7) Uani 1 1 d . . . . .
H20G H 0.861658 0.889506 0.318796 0.223 Uiso 1 1 calc R U . . .
H20H H 0.950954 0.928058 0.320236 0.223 Uiso 1 1 calc R U . . .
H20I H 0.961470 0.900572 0.352784 0.223 Uiso 1 1 calc R U . . .
C205 C 0.7028(13) 0.9528(7) 0.4917(6) 0.122(5) Uani 1 1 d D . . . .
C206 C 0.6251(15) 0.9810(9) 0.5010(7) 0.153(7) Uani 1 1 d D . . . .
H20J H 0.636054 1.004623 0.535249 0.229 Uiso 1 1 calc R U . . .
H20K H 0.625238 0.998372 0.481341 0.229 Uiso 1 1 calc R U . . .
H20L H 0.563203 0.958353 0.492456 0.229 Uiso 1 1 calc R U . . .
C207 C 0.8023(15) 0.9829(9) 0.5137(8) 0.179(8) Uani 1 1 d D U . . .
H20M H 0.804398 1.005666 0.547589 0.269 Uiso 1 1 calc R U . . .
H20N H 0.846407 0.961298 0.511722 0.269 Uiso 1 1 calc R U . . .
H20O H 0.821142 1.001348 0.496109 0.269 Uiso 1 1 calc R U . . .
C208 C 0.677(2) 0.9219(9) 0.5198(7) 0.172(7) Uani 1 1 d D . . . .
H20P H 0.684600 0.943990 0.554347 0.259 Uiso 1 1 calc R U . . .
H20Q H 0.610386 0.903510 0.507549 0.259 Uiso 1 1 calc R U . . .
H20R H 0.719324 0.898980 0.514767 0.259 Uiso 1 1 calc R U . . .
C209 C 0.8824(15) 0.8384(7) 0.4322(6) 0.095(4) Uani 1 1 d . . . . .
C210 C 0.9716(17) 0.8669(9) 0.4621(8) 0.139(6) Uani 1 1 d . U . . .
H21A H 1.016707 0.845526 0.459046 0.209 Uiso 1 1 calc R U . . .
H21B H 0.996710 0.891470 0.452071 0.209 Uiso 1 1 calc R U . . .
H21C H 0.962968 0.883206 0.495783 0.209 Uiso 1 1 calc R U . . .
C211 C 0.8936(17) 0.8062(8) 0.3816(6) 0.117(6) Uani 1 1 d . . . . .
H21D H 0.940469 0.786728 0.382319 0.176 Uiso 1 1 calc R U . . .
H21E H 0.831930 0.784403 0.363165 0.176 Uiso 1 1 calc R U . . .
H21F H 0.915589 0.826567 0.366300 0.176 Uiso 1 1 calc R U . . .
C212 C 0.850(2) 0.8076(10) 0.4569(8) 0.149(6) Uani 1 1 d . . . . .
H21G H 0.893956 0.786082 0.454933 0.223 Uiso 1 1 calc R U . . .
H21H H 0.848925 0.829087 0.490807 0.223 Uiso 1 1 calc R U . . .
H21I H 0.785416 0.787803 0.440711 0.223 Uiso 1 1 calc R U . . .
C221 C 0.7247(16) 0.8606(6) 0.1794(7) 0.096(4) Uani 1 1 d . . . . .
C222 C 0.8280(19) 0.8673(9) 0.1715(11) 0.161(7) Uani 1 1 d . U . . .
H22D H 0.854647 0.902069 0.182536 0.242 Uiso 1 1 calc R U . . .
H22E H 0.865791 0.855219 0.189888 0.242 Uiso 1 1 calc R U . . .
H22F H 0.829805 0.848868 0.137088 0.242 Uiso 1 1 calc R U . . .
C223 C 0.730(2) 0.8855(8) 0.2312(8) 0.167(8) Uani 1 1 d . . . . .
H22G H 0.756995 0.920463 0.243433 0.251 Uiso 1 1 calc R U . . .
H22H H 0.665371 0.881282 0.238741 0.251 Uiso 1 1 calc R U . . .
H22I H 0.770236 0.871744 0.246615 0.251 Uiso 1 1 calc R U . . .
C224 C 0.6664(19) 0.8802(7) 0.1550(8) 0.135(6) Uani 1 1 d . . . . .
H22J H 0.694548 0.914886 0.166198 0.203 Uiso 1 1 calc R U . . .
H22K H 0.663492 0.862215 0.120075 0.203 Uiso 1 1 calc R U . . .
H22L H 0.601688 0.876844 0.162325 0.203 Uiso 1 1 calc R U . . .
C225 C 0.6368(13) 0.7008(6) 0.0786(4) 0.071(3) Uani 1 1 d . . . . .
C226 C 0.5490(14) 0.7167(8) 0.0645(6) 0.093(4) Uani 1 1 d . . . . .
H22M H 0.539430 0.706983 0.029848 0.140 Uiso 1 1 calc R U . . .
H22N H 0.492805 0.701100 0.072043 0.140 Uiso 1 1 calc R U . . .
H22O H 0.558347 0.752352 0.082662 0.140 Uiso 1 1 calc R U . . .
C227 C 0.7246(15) 0.7216(8) 0.0640(6) 0.102(5) Uani 1 1 d . . . . .
H22P H 0.711982 0.711246 0.029208 0.154 Uiso 1 1 calc R U . . .
H22Q H 0.738628 0.757447 0.081628 0.154 Uiso 1 1 calc R U . . .
H22R H 0.779500 0.709605 0.071832 0.154 Uiso 1 1 calc R U . . .
C228 C 0.6184(16) 0.6447(6) 0.0537(5) 0.095(5) Uani 1 1 d . . . . .
H22S H 0.607738 0.632513 0.018551 0.142 Uiso 1 1 calc R U . . .
H22T H 0.673895 0.634383 0.063608 0.142 Uiso 1 1 calc R U . . .
H22U H 0.561779 0.631537 0.062894 0.142 Uiso 1 1 calc R U . . .
C229 C 0.8873(11) 0.7499(6) 0.1970(6) 0.075(3) Uani 1 1 d . . . . .
C230 C 0.9810(13) 0.7566(8) 0.1782(7) 0.102(5) Uani 1 1 d . . . . .
H23D H 1.027092 0.742177 0.189774 0.153 Uiso 1 1 calc R U . . .
H23E H 0.968098 0.740260 0.142809 0.153 Uiso 1 1 calc R U . . .
H23F H 1.007449 0.791530 0.190040 0.153 Uiso 1 1 calc R U . . .
C231 C 0.8439(13) 0.6935(6) 0.1777(7) 0.088(4) Uani 1 1 d . . . . .
H23G H 0.888223 0.679198 0.190418 0.133 Uiso 1 1 calc R U . . .
H23H H 0.782683 0.689383 0.188347 0.133 Uiso 1 1 calc R U . . .
H23I H 0.833814 0.677069 0.142323 0.133 Uiso 1 1 calc R U . . .
C232 C 0.9082(12) 0.7749(7) 0.2518(6) 0.090(4) Uani 1 1 d . . . . .
H23J H 0.951836 0.759207 0.263021 0.135 Uiso 1 1 calc R U . . .
H23K H 0.937812 0.809517 0.263690 0.135 Uiso 1 1 calc R U . . .
H23L H 0.848412 0.772122 0.263989 0.135 Uiso 1 1 calc R U . . .
C172 C 0.6048(12) 0.4932(5) 0.2797(5) 0.073(3) Uani 1 1 d . . . . .
H17G H 0.597027 0.479734 0.302593 0.109 Uiso 1 1 calc R U . . .
H17H H 0.607066 0.466918 0.248035 0.109 Uiso 1 1 calc R U . . .
H17I H 0.664371 0.518101 0.291351 0.109 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 U2 3.3378(5) . ?
U1 Cs1 4.0929(7) . ?
U1 Cs2 3.9253(9) . ?
U1 Cs3 4.2173(7) . ?
U1 Cs4 4.1028(7) . ?
U1 O5 1.853(8) . ?
U1 O81 2.315(7) . ?
U1 O101 2.307(7) . ?
U1 N1 2.116(9) . ?
U1 N2 1.858(9) . ?
U2 Cs1 4.1677(7) . ?
U2 Cs2 4.7847(9) . ?
U2 Cs4 3.8094(8) . ?
U2 O1 2.233(7) . ?
U2 O21 2.272(7) . ?
U2 O41 2.257(8) . ?
U2 N1 2.081(9) . ?
U2 N2 2.328(9) . ?
Cs1 Cs2 4.2967(11) . ?
Cs1 Cs3 4.2376(11) . ?
Cs1 Si2 3.950(4) . ?
Cs1 Si5 4.054(4) . ?
Cs1 O21 3.405(8) . ?
Cs1 O24 3.120(10) . ?
Cs1 O61 2.966(9) . ?
Cs1 O81 3.449(8) . ?
Cs1 O82 3.237(9) . ?
Cs1 N1 3.026(7) . ?
Cs2 Cs3 4.5420(12) . ?
Cs2 Cs4 5.7485(10) . ?
Cs2 Si3 4.296(3) . ?
Cs2 Si4 3.804(3) . ?
Cs2 O5 3.080(9) . ?
Cs2 O43 3.464(9) . ?
Cs2 O61 3.199(8) . ?
Cs2 O63 3.103(8) . ?
Cs2 N1 2.961(9) . ?
Cs3 Si4 3.637(4) . ?
Cs3 Si5 3.696(4) . ?
Cs3 O5 2.841(7) . ?
Cs3 O61 2.928(9) . ?
Cs3 O64 3.318(8) . ?
Cs3 O81 3.413(9) . ?
Cs3 O82 3.768(9) . ?
Cs3 O83 3.260(10) . ?
Cs4 Si1 3.956(4) . ?
Cs4 Si3 3.871(3) . ?
Cs4 Si6 3.643(4) . ?
Cs4 O1 3.512(9) . ?
Cs4 O2 3.044(10) . ?
Cs4 O41 3.253(8) . ?
Cs4 O44 3.181(9) . ?
Cs4 O101 2.991(8) . ?
Cs4 O104 3.100(10) . ?
Cs4 N2 3.380(9) . ?
Si1 O1 1.606(7) . ?
Si1 O2 1.638(11) . ?
Si1 O3 1.638(10) . ?
Si1 O4 1.602(11) . ?
Si2 O21 1.597(8) . ?
Si2 O22 1.619(10) . ?
Si2 O23 1.611(10) . ?
Si2 O24 1.642(9) . ?
Si3 O41 1.560(9) . ?
Si3 O42 1.614(9) . ?
Si3 O43 1.649(8) . ?
Si3 O44 1.654(10) . ?
Si4 O61 1.564(9) . ?
Si4 O62 1.639(9) . ?
Si4 O63 1.659(9) . ?
Si4 O64 1.648(9) . ?
Si5 O81 1.569(8) . ?
Si5 O82 1.629(9) . ?
Si5 O83 1.642(10) . ?
Si5 O84 1.634(10) . ?
Si6 O101 1.575(8) . ?
Si6 O102 1.569(13) . ?
Si6 O103 1.607(14) . ?
Si6 O104 1.600(10) . ?
O2 C1 1.419(16) . ?
O3 C6 1.417(16) . ?
O4 C9 1.38(3) . ?
O22 C21 1.45(2) . ?
O23 C25 1.41(2) . ?
O24 C29 1.444(16) . ?
O42 C41 1.449(18) . ?
O43 C45 1.435(16) . ?
O44 C49 1.426(18) . ?
O62 C61 1.457(19) . ?
O63 C65 1.420(19) . ?
O64 C69 1.470(15) . ?
O82 C82 1.466(14) . ?
O83 C85 1.456(19) . ?
O84 C89 1.450(17) . ?
O102 C101 1.39(2) . ?
O103 C105 1.49(3) . ?
O104 C109 1.468(17) . ?
C1 C2 1.48(3) . ?
C1 C3 1.48(3) . ?
C1 C4 1.45(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C5 C6 1.514(18) . ?
C6 C7 1.49(2) . ?
C6 C8 1.527(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.56(3) . ?
C9 C11 1.47(3) . ?
C9 C12 1.51(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C21 C22 1.53(3) . ?
C21 C23 1.50(2) . ?
C21 C24 1.49(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C26 1.41(3) . ?
C25 C27 1.52(3) . ?
C25 C28 1.48(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 C30 1.52(2) . ?
C29 C31 1.50(3) . ?
C29 C32 1.49(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C41 C42 1.53(2) . ?
C41 C43 1.47(3) . ?
C41 C44 1.47(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 C46 1.50(2) . ?
C45 C47 1.49(2) . ?
C45 C48 1.47(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 C50 1.39(3) . ?
C49 C51 1.48(3) . ?
C49 C52 1.42(2) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C61 C62 1.54(2) . ?
C61 C63 1.48(2) . ?
C61 C64 1.51(2) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 C66 1.44(3) . ?
C65 C67 1.42(2) . ?
C65 C68 1.44(3) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 H66C 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 C70 1.56(2) . ?
C69 C71 1.47(2) . ?
C69 C72 1.53(2) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 H71C 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 H72C 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C81 C82 1.49(2) . ?
C82 C83 1.51(2) . ?
C82 C84 1.54(2) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 H84C 0.9700 . ?
C85 C86 1.59(2) . ?
C85 C87 1.47(2) . ?
C85 C88 1.50(2) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C89 C90 1.51(2) . ?
C89 C91 1.503(19) . ?
C89 C92 1.50(2) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 H92C 0.9700 . ?
C101 C102 1.50(3) . ?
C101 C103 1.52(3) . ?
C101 C104 1.52(2) . ?
C102 H10D 0.9700 . ?
C102 H10E 0.9700 . ?
C102 H10F 0.9700 . ?
C103 H10G 0.9700 . ?
C103 H10H 0.9700 . ?
C103 H10I 0.9700 . ?
C104 H10J 0.9700 . ?
C104 H10K 0.9700 . ?
C104 H10L 0.9700 . ?
C105 C106 1.45(3) . ?
C105 C107 1.47(3) . ?
C105 C108 1.37(4) . ?
C106 H10M 0.9700 . ?
C106 H10N 0.9700 . ?
C106 H10O 0.9700 . ?
C107 H10P 0.9700 . ?
C107 H10Q 0.9700 . ?
C107 H10R 0.9700 . ?
C108 H10S 0.9700 . ?
C108 H10T 0.9700 . ?
C108 H10U 0.9700 . ?
C109 C110 1.53(3) . ?
C109 C111 1.50(3) . ?
C109 C112 1.42(3) . ?
C110 H11D 0.9700 . ?
C110 H11E 0.9700 . ?
C110 H11F 0.9700 . ?
C111 H11G 0.9700 . ?
C111 H11H 0.9700 . ?
C111 H11I 0.9700 . ?
C112 H11J 0.9700 . ?
C112 H11K 0.9700 . ?
C112 H11L 0.9700 . ?
U3 U4 3.3354(5) . ?
U3 Cs6 4.1664(7) . ?
U3 Cs7 4.7893(8) . ?
U3 Cs8 3.7594(9) . ?
U3 O181 2.259(8) . ?
U3 O201 2.256(7) . ?
U3 O221 2.265(8) . ?
U3 N3 2.346(10) . ?
U3 N4 2.100(9) . ?
U4 Cs5 4.1882(8) . ?
U4 Cs6 4.0546(7) . ?
U4 Cs7 3.9584(9) . ?
U4 Cs8 4.0851(9) . ?
U4 O6 1.859(8) . ?
U4 O121 2.315(8) . ?
U4 O161 2.338(8) . ?
U4 N3 1.838(10) . ?
U4 N4 2.137(10) . ?
Cs5 Cs6 4.2416(12) . ?
Cs5 Cs7 4.4451(12) . ?
Cs5 Si8 3.502(4) . ?
Cs5 Si9 3.721(4) . ?
Cs5 O6 2.842(8) . ?
Cs5 O141 3.049(10) . ?
Cs5 O143 3.182(9) . ?
Cs5 O144 3.692(9) . ?
Cs5 O161 3.344(8) . ?
Cs5 O164 3.217(9) . ?
Cs6 Cs7 4.2908(12) . ?
Cs6 Si9 3.924(4) . ?
Cs6 Si12 3.859(3) . ?
Cs6 O141 2.866(9) . ?
Cs6 O161 3.312(8) . ?
Cs6 O163 3.159(9) . ?
Cs6 O221 3.315(8) . ?
Cs6 O223 3.027(9) . ?
Cs6 N4 3.079(8) . ?
Cs7 Cs8 5.7514(10) . ?
Cs7 Si8 3.831(3) . ?
Cs7 Si10 4.288(3) . ?
Cs7 O6 3.074(9) . ?
Cs7 O141 3.172(9) . ?
Cs7 O144 3.179(8) . ?
Cs7 O184 3.445(10) . ?
Cs7 N4 2.910(9) . ?
Cs8 Si7 3.715(5) . ?
Cs8 Si10 3.900(4) . ?
Cs8 Si11 3.910(4) . ?
Cs8 O121 3.024(10) . ?
Cs8 O124 3.096(12) . ?
Cs8 O181 3.329(9) . ?
Cs8 O182 3.171(10) . ?
Cs8 O201 3.501(10) . ?
Cs8 O203 3.100(12) . ?
Cs8 N3 3.429(10) . ?
Si7 O121 1.567(10) . ?
Si7 O122 1.591(12) . ?
Si7 O123 1.633(13) . ?
Si7 O124 1.645(12) . ?
Si8 O141 1.572(9) . ?
Si8 O142 1.628(10) . ?
Si8 O143 1.629(10) . ?
Si8 O144 1.664(10) . ?
Si9 O161 1.560(9) . ?
Si9 O162 1.627(9) . ?
Si9 O163 1.642(9) . ?
Si9 O164 1.642(9) . ?
Si10 O181 1.582(9) . ?
Si10 O182 1.647(11) . ?
Si10 O183 1.617(10) . ?
Si10 O184 1.633(8) . ?
Si11 O201 1.582(8) . ?
Si11 O202 1.563(14) . ?
Si11 O203 1.641(12) . ?
Si11 O204 1.600(14) . ?
Si12 O221 1.583(9) . ?
Si12 O222 1.630(10) . ?
Si12 O223 1.638(8) . ?
Si12 O224 1.641(11) . ?
O122 C121 1.41(2) . ?
O123 C125 1.42(2) . ?
O124 C129 1.450(18) . ?
O142 C141 1.46(2) . ?
O143 C145 1.45(2) . ?
O144 C149 1.426(18) . ?
O162 C161 1.421(15) . ?
O163 C165 1.439(15) . ?
O164 C169 1.471(17) . ?
O182 C181 1.448(19) . ?
O183 C185 1.426(17) . ?
O184 C189 1.412(18) . ?
O202 C201 1.48(3) . ?
O203 C205 1.393(18) . ?
O204 C209 1.35(2) . ?
O222 C221 1.375(18) . ?
O223 C225 1.440(14) . ?
O224 C229 1.386(19) . ?
C121 C122 1.45(3) . ?
C121 C123 1.50(2) . ?
C121 C124 1.48(2) . ?
C122 H12D 0.9700 . ?
C122 H12E 0.9700 . ?
C122 H12F 0.9700 . ?
C123 H12G 0.9700 . ?
C123 H12H 0.9700 . ?
C123 H12I 0.9700 . ?
C124 H12J 0.9700 . ?
C124 H12K 0.9700 . ?
C124 H12L 0.9700 . ?
C125 C126 1.55(3) . ?
C125 C127 1.50(2) . ?
C125 C128 1.53(2) . ?
C126 H12M 0.9700 . ?
C126 H12N 0.9700 . ?
C126 H12O 0.9700 . ?
C127 H12P 0.9700 . ?
C127 H12Q 0.9700 . ?
C127 H12R 0.9700 . ?
C128 H12S 0.9700 . ?
C128 H12T 0.9700 . ?
C128 H12U 0.9700 . ?
C129 C130 1.52(3) . ?
C129 C131 1.54(3) . ?
C129 C132 1.56(3) . ?
C130 H13A 0.9700 . ?
C130 H13B 0.9700 . ?
C130 H13C 0.9700 . ?
C131 H13D 0.9700 . ?
C131 H13E 0.9700 . ?
C131 H13F 0.9700 . ?
C132 H13G 0.9700 . ?
C132 H13H 0.9700 . ?
C132 H13I 0.9700 . ?
C141 C142 1.54(3) . ?
C141 C143 1.44(3) . ?
C141 C144 1.49(2) . ?
C142 H14A 0.9700 . ?
C142 H14B 0.9700 . ?
C142 H14C 0.9700 . ?
C143 H14D 0.9700 . ?
C143 H14E 0.9700 . ?
C143 H14F 0.9700 . ?
C144 H14G 0.9700 . ?
C144 H14H 0.9700 . ?
C144 H14I 0.9700 . ?
C145 C146 1.51(3) . ?
C145 C147 1.52(2) . ?
C145 C148 1.45(3) . ?
C146 H14J 0.9700 . ?
C146 H14K 0.9700 . ?
C146 H14L 0.9700 . ?
C147 H14M 0.9700 . ?
C147 H14N 0.9700 . ?
C147 H14O 0.9700 . ?
C148 H14P 0.9700 . ?
C148 H14Q 0.9700 . ?
C148 H14R 0.9700 . ?
C149 C150 1.47(3) . ?
C149 C151 1.49(3) . ?
C149 C152 1.53(2) . ?
C150 H15A 0.9700 . ?
C150 H15B 0.9700 . ?
C150 H15C 0.9700 . ?
C151 H15D 0.9700 . ?
C151 H15E 0.9700 . ?
C151 H15F 0.9700 . ?
C152 H15G 0.9700 . ?
C152 H15H 0.9700 . ?
C152 H15I 0.9700 . ?
C161 C162 1.50(2) . ?
C161 C163 1.48(2) . ?
C161 C164 1.52(2) . ?
C162 H16A 0.9700 . ?
C162 H16B 0.9700 . ?
C162 H16C 0.9700 . ?
C163 H16D 0.9700 . ?
C163 H16E 0.9700 . ?
C163 H16F 0.9700 . ?
C164 H16G 0.9700 . ?
C164 H16H 0.9700 . ?
C164 H16I 0.9700 . ?
C165 C166 1.50(2) . ?
C165 C167 1.49(2) . ?
C165 C168 1.47(2) . ?
C166 H16J 0.9700 . ?
C166 H16K 0.9700 . ?
C166 H16L 0.9700 . ?
C167 H16M 0.9700 . ?
C167 H16N 0.9700 . ?
C167 H16O 0.9700 . ?
C168 H16P 0.9700 . ?
C168 H16Q 0.9700 . ?
C168 H16R 0.9700 . ?
C169 C170 1.52(2) . ?
C169 C171 1.47(2) . ?
C169 C172 1.50(2) . ?
C170 H17A 0.9700 . ?
C170 H17B 0.9700 . ?
C170 H17C 0.9700 . ?
C171 H17D 0.9700 . ?
C171 H17E 0.9700 . ?
C171 H17F 0.9700 . ?
C181 C182 1.42(3) . ?
C181 C183 1.45(2) . ?
C181 C184 1.46(3) . ?
C182 H18A 0.9700 . ?
C182 H18B 0.9700 . ?
C182 H18C 0.9700 . ?
C183 H18D 0.9700 . ?
C183 H18E 0.9700 . ?
C183 H18F 0.9700 . ?
C184 H18G 0.9700 . ?
C184 H18H 0.9700 . ?
C184 H18I 0.9700 . ?
C185 C186 1.49(3) . ?
C185 C187 1.52(2) . ?
C185 C188 1.51(3) . ?
C186 H18J 0.9700 . ?
C186 H18K 0.9700 . ?
C186 H18L 0.9700 . ?
C187 H18M 0.9700 . ?
C187 H18N 0.9700 . ?
C187 H18O 0.9700 . ?
C188 H18P 0.9700 . ?
C188 H18Q 0.9700 . ?
C188 H18R 0.9700 . ?
C189 C190 1.48(3) . ?
C189 C191 1.53(2) . ?
C189 C192 1.54(3) . ?
C190 H19A 0.9700 . ?
C190 H19B 0.9700 . ?
C190 H19C 0.9700 . ?
C191 H19D 0.9700 . ?
C191 H19E 0.9700 . ?
C191 H19F 0.9700 . ?
C192 H19G 0.9700 . ?
C192 H19H 0.9700 . ?
C192 H19I 0.9700 . ?
C201 C202 1.44(3) . ?
C201 C203 1.45(4) . ?
C201 C204 1.50(3) . ?
C202 H20A 0.9700 . ?
C202 H20B 0.9700 . ?
C202 H20C 0.9700 . ?
C203 H20D 0.9700 . ?
C203 H20E 0.9700 . ?
C203 H20F 0.9700 . ?
C204 H20G 0.9700 . ?
C204 H20H 0.9700 . ?
C204 H20I 0.9700 . ?
C205 C206 1.483(17) . ?
C205 C207 1.483(17) . ?
C205 C208 1.574(18) . ?
C206 H20J 0.9700 . ?
C206 H20K 0.9700 . ?
C206 H20L 0.9700 . ?
C207 H20M 0.9700 . ?
C207 H20N 0.9700 . ?
C207 H20O 0.9700 . ?
C208 H20P 0.9700 . ?
C208 H20Q 0.9700 . ?
C208 H20R 0.9700 . ?
C209 C210 1.40(3) . ?
C209 C211 1.48(2) . ?
C209 C212 1.50(3) . ?
C210 H21A 0.9700 . ?
C210 H21B 0.9700 . ?
C210 H21C 0.9700 . ?
C211 H21D 0.9700 . ?
C211 H21E 0.9700 . ?
C211 H21F 0.9700 . ?
C212 H21G 0.9700 . ?
C212 H21H 0.9700 . ?
C212 H21I 0.9700 . ?
C221 C222 1.51(3) . ?
C221 C223 1.43(3) . ?
C221 C224 1.44(3) . ?
C222 H22D 0.9700 . ?
C222 H22E 0.9700 . ?
C222 H22F 0.9700 . ?
C223 H22G 0.9700 . ?
C223 H22H 0.9700 . ?
C223 H22I 0.9700 . ?
C224 H22J 0.9700 . ?
C224 H22K 0.9700 . ?
C224 H22L 0.9700 . ?
C225 C226 1.51(2) . ?
C225 C227 1.51(2) . ?
C225 C228 1.52(2) . ?
C226 H22M 0.9700 . ?
C226 H22N 0.9700 . ?
C226 H22O 0.9700 . ?
C227 H22P 0.9700 . ?
C227 H22Q 0.9700 . ?
C227 H22R 0.9700 . ?
C228 H22S 0.9700 . ?
C228 H22T 0.9700 . ?
C228 H22U 0.9700 . ?
C229 C230 1.53(2) . ?
C229 C231 1.57(2) . ?
C229 C232 1.50(2) . ?
C230 H23D 0.9700 . ?
C230 H23E 0.9700 . ?
C230 H23F 0.9700 . ?
C231 H23G 0.9700 . ?
C231 H23H 0.9700 . ?
C231 H23I 0.9700 . ?
C232 H23J 0.9700 . ?
C232 H23K 0.9700 . ?
C232 H23L 0.9700 . ?
C172 H17G 0.9700 . ?
C172 H17H 0.9700 . ?
C172 H17I 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
U2 U1 Cs1 67.349(13) . . ?
U2 U1 Cs2 81.982(17) . . ?
U2 U1 Cs3 127.556(15) . . ?
U2 U1 Cs4 60.560(13) . . ?
Cs1 U1 Cs3 61.296(16) . . ?
Cs1 U1 Cs4 125.154(18) . . ?
Cs2 U1 Cs1 64.766(17) . . ?
Cs2 U1 Cs3 67.699(17) . . ?
Cs2 U1 Cs4 91.430(18) . . ?
Cs4 U1 Cs3 153.79(2) . . ?
O5 U1 U2 130.9(3) . . ?
O5 U1 Cs1 81.3(2) . . ?
O5 U1 Cs2 50.0(3) . . ?
O5 U1 Cs3 32.7(2) . . ?
O5 U1 Cs4 121.3(2) . . ?
O5 U1 O81 86.2(3) . . ?
O5 U1 O101 88.0(3) . . ?
O5 U1 N1 94.2(4) . . ?
O5 U1 N2 172.5(4) . . ?
O81 U1 U2 105.4(2) . . ?
O81 U1 Cs1 57.4(2) . . ?
O81 U1 Cs2 111.1(2) . . ?
O81 U1 Cs3 53.9(2) . . ?
O81 U1 Cs4 152.3(2) . . ?
O101 U1 U2 105.9(2) . . ?
O101 U1 Cs1 156.6(2) . . ?
O101 U1 Cs2 92.4(2) . . ?
O101 U1 Cs3 116.7(2) . . ?
O101 U1 Cs4 45.7(2) . . ?
O101 U1 O81 142.9(3) . . ?
N1 U1 U2 37.0(2) . . ?
N1 U1 Cs1 45.8(2) . . ?
N1 U1 Cs2 48.0(3) . . ?
N1 U1 Cs3 95.1(2) . . ?
N1 U1 Cs4 80.9(2) . . ?
N1 U1 O81 101.9(3) . . ?
N1 U1 O101 115.1(3) . . ?
N2 U1 U2 42.3(3) . . ?
N2 U1 Cs1 96.4(3) . . ?
N2 U1 Cs2 122.6(3) . . ?
N2 U1 Cs3 150.5(3) . . ?
N2 U1 Cs4 54.5(3) . . ?
N2 U1 O81 98.6(4) . . ?
N2 U1 O101 91.5(4) . . ?
N2 U1 N1 79.2(4) . . ?
U1 U2 Cs1 64.997(13) . . ?
U1 U2 Cs2 54.327(14) . . ?
U1 U2 Cs4 69.707(14) . . ?
Cs1 U2 Cs2 56.862(14) . . ?
Cs4 U2 Cs1 131.498(18) . . ?
Cs4 U2 Cs2 83.130(17) . . ?
O1 U2 U1 115.4(2) . . ?
O1 U2 Cs1 153.0(2) . . ?
O1 U2 Cs2 147.5(2) . . ?
O1 U2 Cs4 65.1(2) . . ?
O1 U2 O21 110.6(3) . . ?
O1 U2 O41 87.0(3) . . ?
O1 U2 N2 84.6(3) . . ?
O21 U2 U1 117.1(2) . . ?
O21 U2 Cs1 54.7(2) . . ?
O21 U2 Cs2 100.4(2) . . ?
O21 U2 Cs4 173.1(2) . . ?
O21 U2 N2 124.5(3) . . ?
O41 U2 U1 105.9(2) . . ?
O41 U2 Cs1 119.51(18) . . ?
O41 U2 Cs2 69.79(19) . . ?
O41 U2 Cs4 58.4(2) . . ?
O41 U2 O21 117.2(3) . . ?
O41 U2 N2 116.6(3) . . ?
N1 U2 U1 37.7(2) . . ?
N1 U2 Cs1 43.7(2) . . ?
N1 U2 Cs2 22.1(3) . . ?
N1 U2 Cs4 89.0(2) . . ?
N1 U2 O1 150.6(3) . . ?
N1 U2 O21 96.4(3) . . ?
N1 U2 O41 91.0(3) . . ?
N1 U2 N2 70.1(3) . . ?
N2 U2 U1 32.5(2) . . ?
N2 U2 Cs1 87.37(19) . . ?
N2 U2 Cs2 85.9(2) . . ?
N2 U2 Cs4 61.3(2) . . ?
U1 Cs1 U2 47.654(10) . . ?
U1 Cs1 Cs2 55.730(15) . . ?
U1 Cs1 Cs3 60.800(14) . . ?
U2 Cs1 Cs2 68.823(15) . . ?
U2 Cs1 Cs3 107.736(18) . . ?
Cs3 Cs1 Cs2 64.31(2) . . ?
Si2 Cs1 U1 103.01(5) . . ?
Si2 Cs1 U2 56.11(4) . . ?
Si2 Cs1 Cs2 106.85(5) . . ?
Si2 Cs1 Cs3 163.78(5) . . ?
Si2 Cs1 Si5 120.75(7) . . ?
Si5 Cs1 U1 56.75(4) . . ?
Si5 Cs1 U2 90.85(4) . . ?
Si5 Cs1 Cs2 102.70(5) . . ?
Si5 Cs1 Cs3 52.88(5) . . ?
O21 Cs1 U1 79.40(13) . . ?
O21 Cs1 U2 33.00(12) . . ?
O21 Cs1 Cs2 93.76(13) . . ?
O21 Cs1 Cs3 140.19(13) . . ?
O21 Cs1 Si2 23.61(13) . . ?
O21 Cs1 Si5 106.64(15) . . ?
O21 Cs1 O81 95.89(19) . . ?
O24 Cs1 U1 126.05(15) . . ?
O24 Cs1 U2 78.60(15) . . ?
O24 Cs1 Cs2 115.11(19) . . ?
O24 Cs1 Cs3 172.09(17) . . ?
O24 Cs1 Si2 23.28(15) . . ?
O24 Cs1 Si5 133.0(2) . . ?
O24 Cs1 O21 46.8(2) . . ?
O24 Cs1 O81 136.3(2) . . ?
O24 Cs1 O82 124.2(3) . . ?
O61 Cs1 U1 86.39(15) . . ?
O61 Cs1 U2 116.58(14) . . ?
O61 Cs1 Cs2 48.08(15) . . ?
O61 Cs1 Cs3 43.68(18) . . ?
O61 Cs1 Si2 140.93(19) . . ?
O61 Cs1 Si5 96.30(19) . . ?
O61 Cs1 O21 139.5(2) . . ?
O61 Cs1 O24 129.5(3) . . ?
O61 Cs1 O81 93.1(2) . . ?
O61 Cs1 O82 96.7(2) . . ?
O61 Cs1 N1 89.3(2) . . ?
O81 Cs1 U1 34.43(12) . . ?
O81 Cs1 U2 72.49(12) . . ?
O81 Cs1 Cs2 84.11(14) . . ?
O81 Cs1 Cs3 51.48(15) . . ?
O81 Cs1 Si2 116.13(15) . . ?
O81 Cs1 Si5 22.33(13) . . ?
O82 Cs1 U1 79.08(14) . . ?
O82 Cs1 U2 110.33(14) . . ?
O82 Cs1 Cs2 119.40(16) . . ?
O82 Cs1 Cs3 58.73(17) . . ?
O82 Cs1 Si2 122.26(18) . . ?
O82 Cs1 Si5 22.44(14) . . ?
O82 Cs1 O21 117.1(2) . . ?
O82 Cs1 O81 44.73(18) . . ?
N1 Cs1 U1 30.10(18) . . ?
N1 Cs1 U2 28.36(18) . . ?
N1 Cs1 Cs2 43.54(18) . . ?
N1 Cs1 Cs3 82.67(18) . . ?
N1 Cs1 Si2 81.92(18) . . ?
N1 Cs1 Si5 86.05(18) . . ?
N1 Cs1 O21 60.3(2) . . ?
N1 Cs1 O24 102.3(2) . . ?
N1 Cs1 O81 63.9(2) . . ?
N1 Cs1 O82 108.5(2) . . ?
U1 Cs2 U2 43.691(11) . . ?
U1 Cs2 Cs1 59.504(16) . . ?
U1 Cs2 Cs3 59.211(16) . . ?
U1 Cs2 Cs4 45.520(12) . . ?
U1 Cs2 Si3 81.57(5) . . ?
U2 Cs2 Cs4 41.142(11) . . ?
Cs1 Cs2 U2 54.314(14) . . ?
Cs1 Cs2 Cs3 57.215(18) . . ?
Cs1 Cs2 Cs4 91.641(18) . . ?
Cs3 Cs2 U2 93.381(18) . . ?
Cs3 Cs2 Cs4 103.275(19) . . ?
Si3 Cs2 U2 47.96(5) . . ?
Si3 Cs2 Cs1 96.82(5) . . ?
Si3 Cs2 Cs3 139.79(5) . . ?
Si3 Cs2 Cs4 42.33(4) . . ?
Si4 Cs2 U1 106.69(6) . . ?
Si4 Cs2 U2 121.03(6) . . ?
Si4 Cs2 Cs1 66.72(6) . . ?
Si4 Cs2 Cs3 50.73(6) . . ?
Si4 Cs2 Cs4 152.15(6) . . ?
Si4 Cs2 Si3 151.62(7) . . ?
O5 Cs2 U1 27.43(15) . . ?
O5 Cs2 U2 70.76(16) . . ?
O5 Cs2 Cs1 67.64(15) . . ?
O5 Cs2 Cs3 38.00(13) . . ?
O5 Cs2 Cs4 66.08(13) . . ?
O5 Cs2 Si3 106.78(15) . . ?
O5 Cs2 Si4 88.73(14) . . ?
O5 Cs2 O43 127.3(2) . . ?
O5 Cs2 O61 74.8(2) . . ?
O5 Cs2 O63 99.2(2) . . ?
O43 Cs2 U1 100.83(14) . . ?
O43 Cs2 U2 61.49(15) . . ?
O43 Cs2 Cs1 98.90(16) . . ?
O43 Cs2 Cs3 153.77(15) . . ?
O43 Cs2 Cs4 63.59(13) . . ?
O43 Cs2 Si3 21.27(13) . . ?
O43 Cs2 Si4 134.27(14) . . ?
O61 Cs2 U1 86.30(15) . . ?
O61 Cs2 U2 97.71(16) . . ?
O61 Cs2 Cs1 43.64(16) . . ?
O61 Cs2 Cs3 39.91(16) . . ?
O61 Cs2 Cs4 130.03(15) . . ?
O61 Cs2 Si3 137.94(17) . . ?
O61 Cs2 Si4 23.85(16) . . ?
O61 Cs2 O43 130.5(2) . . ?
O63 Cs2 U1 123.65(19) . . ?
O63 Cs2 U2 146.28(17) . . ?
O63 Cs2 Cs1 91.98(17) . . ?
O63 Cs2 Cs3 64.48(19) . . ?
O63 Cs2 Cs4 162.0(2) . . ?
O63 Cs2 Si3 154.0(2) . . ?
O63 Cs2 Si4 25.27(17) . . ?
O63 Cs2 O43 133.0(2) . . ?
O63 Cs2 O61 48.8(2) . . ?
N1 Cs2 U1 32.08(18) . . ?
N1 Cs2 U2 15.30(17) . . ?
N1 Cs2 Cs1 44.75(14) . . ?
N1 Cs2 Cs3 78.08(17) . . ?
N1 Cs2 Cs4 46.96(14) . . ?
N1 Cs2 Si3 62.88(17) . . ?
N1 Cs2 Si4 110.05(15) . . ?
N1 Cs2 O5 57.6(2) . . ?
N1 Cs2 O43 76.7(2) . . ?
N1 Cs2 O61 86.2(2) . . ?
N1 Cs2 O63 134.8(2) . . ?
U1 Cs3 Cs1 57.904(13) . . ?
U1 Cs3 Cs2 53.090(14) . . ?
Cs1 Cs3 Cs2 58.479(18) . . ?
Si4 Cs3 U1 104.04(5) . . ?
Si4 Cs3 Cs1 68.75(6) . . ?
Si4 Cs3 Cs2 54.07(5) . . ?
Si4 Cs3 Si5 128.43(8) . . ?
Si4 Cs3 O82 106.90(15) . . ?
Si5 Cs3 U1 58.15(5) . . ?
Si5 Cs3 Cs1 61.01(6) . . ?
Si5 Cs3 Cs2 104.25(5) . . ?
Si5 Cs3 O82 25.20(13) . . ?
O5 Cs3 U1 20.64(17) . . ?
O5 Cs3 Cs1 70.23(17) . . ?
O5 Cs3 Cs2 41.88(18) . . ?
O5 Cs3 Si4 95.96(18) . . ?
O5 Cs3 Si5 78.14(18) . . ?
O5 Cs3 O61 82.8(2) . . ?
O5 Cs3 O64 118.3(2) . . ?
O5 Cs3 O81 53.6(2) . . ?
O5 Cs3 O82 92.6(2) . . ?
O5 Cs3 O83 93.9(2) . . ?
O61 Cs3 U1 84.56(14) . . ?
O61 Cs3 Cs1 44.40(17) . . ?
O61 Cs3 Cs2 44.50(15) . . ?
O61 Cs3 Si4 24.66(17) . . ?
O61 Cs3 Si5 105.11(18) . . ?
O61 Cs3 O64 50.1(2) . . ?
O61 Cs3 O81 94.5(2) . . ?
O61 Cs3 O82 86.7(2) . . ?
O61 Cs3 O83 128.6(2) . . ?
O64 Cs3 U1 130.12(15) . . ?
O64 Cs3 Cs1 91.53(16) . . ?
O64 Cs3 Cs2 77.77(15) . . ?
O64 Cs3 Si4 26.91(16) . . ?
O64 Cs3 Si5 142.57(17) . . ?
O64 Cs3 O81 143.8(2) . . ?
O64 Cs3 O82 117.4(2) . . ?
O81 Cs3 U1 33.26(13) . . ?
O81 Cs3 Cs1 52.25(14) . . ?
O81 Cs3 Cs2 80.80(14) . . ?
O81 Cs3 Si4 119.05(15) . . ?
O81 Cs3 Si5 25.10(14) . . ?
O81 Cs3 O82 41.26(17) . . ?
O82 Cs3 U1 72.10(12) . . ?
O82 Cs3 Cs1 47.26(14) . . ?
O82 Cs3 Cs2 103.13(14) . . ?
O83 Cs3 U1 76.98(15) . . ?
O83 Cs3 Cs1 86.12(17) . . ?
O83 Cs3 Cs2 128.39(15) . . ?
O83 Cs3 Si4 147.83(19) . . ?
O83 Cs3 Si5 26.36(17) . . ?
O83 Cs3 O64 144.8(2) . . ?
O83 Cs3 O81 47.7(2) . . ?
O83 Cs3 O82 42.0(2) . . ?
U2 Cs4 U1 49.733(11) . . ?
U2 Cs4 Si1 59.08(5) . . ?
U2 Cs4 Si3 57.88(5) . . ?
Si1 Cs4 U1 95.48(5) . . ?
Si3 Cs4 U1 84.76(4) . . ?
Si3 Cs4 Si1 92.76(8) . . ?
Si6 Cs4 U1 58.22(5) . . ?
Si6 Cs4 U2 107.94(5) . . ?
Si6 Cs4 Si1 134.99(8) . . ?
Si6 Cs4 Si3 117.34(8) . . ?
O1 Cs4 U1 76.66(12) . . ?
O1 Cs4 U2 35.22(11) . . ?
O1 Cs4 Si1 23.89(12) . . ?
O1 Cs4 Si3 76.61(15) . . ?
O1 Cs4 Si6 129.23(15) . . ?
O2 Cs4 U1 114.53(18) . . ?
O2 Cs4 U2 81.65(18) . . ?
O2 Cs4 Si1 22.61(18) . . ?
O2 Cs4 Si3 105.8(2) . . ?
O2 Cs4 Si6 134.2(2) . . ?
O2 Cs4 O1 46.4(2) . . ?
O2 Cs4 O41 90.7(2) . . ?
O2 Cs4 O44 127.2(3) . . ?
O2 Cs4 O104 131.9(3) . . ?
O2 Cs4 N2 88.0(2) . . ?
O41 Cs4 U1 74.71(13) . . ?
O41 Cs4 U2 36.21(13) . . ?
O41 Cs4 Si1 73.20(15) . . ?
O41 Cs4 Si3 23.29(15) . . ?
O41 Cs4 Si6 123.92(14) . . ?
O41 Cs4 O1 54.2(2) . . ?
O41 Cs4 N2 72.0(2) . . ?
O44 Cs4 U1 86.59(17) . . ?
O44 Cs4 U2 77.35(15) . . ?
O44 Cs4 Si1 117.21(19) . . ?
O44 Cs4 Si3 24.74(18) . . ?
O44 Cs4 Si6 98.4(2) . . ?
O44 Cs4 O1 101.0(2) . . ?
O44 Cs4 O41 46.9(2) . . ?
O44 Cs4 N2 102.3(2) . . ?
O101 Cs4 U1 33.54(15) . . ?
O101 Cs4 U2 83.03(14) . . ?
O101 Cs4 Si1 122.84(18) . . ?
O101 Cs4 Si3 101.69(17) . . ?
O101 Cs4 Si6 25.08(15) . . ?
O101 Cs4 O1 108.6(2) . . ?
O101 Cs4 O2 134.3(3) . . ?
O101 Cs4 O41 101.49(19) . . ?
O101 Cs4 O44 90.3(3) . . ?
O101 Cs4 O104 50.1(2) . . ?
O101 Cs4 N2 55.8(2) . . ?
O104 Cs4 U1 83.62(16) . . ?
O104 Cs4 U2 132.92(16) . . ?
O104 Cs4 Si1 146.3(3) . . ?
O104 Cs4 Si3 120.5(3) . . ?
O104 Cs4 Si6 25.87(17) . . ?
O104 Cs4 O1 152.7(3) . . ?
O104 Cs4 O41 137.4(3) . . ?
O104 Cs4 O44 96.4(3) . . ?
O104 Cs4 N2 103.0(2) . . ?
N2 Cs4 U1 26.58(16) . . ?
N2 Cs4 U2 37.19(16) . . ?
N2 Cs4 Si1 69.27(17) . . ?
N2 Cs4 Si3 90.50(16) . . ?
N2 Cs4 Si6 77.34(17) . . ?
N2 Cs4 O1 52.9(2) . . ?
O1 Si1 Cs4 62.3(3) . . ?
O1 Si1 O2 107.7(5) . . ?
O1 Si1 O3 114.0(5) . . ?
O2 Si1 Cs4 45.6(3) . . ?
O2 Si1 O3 112.6(6) . . ?
O3 Si1 Cs4 127.1(4) . . ?
O4 Si1 Cs4 127.4(5) . . ?
O4 Si1 O1 114.9(6) . . ?
O4 Si1 O2 104.5(7) . . ?
O4 Si1 O3 102.8(6) . . ?
O21 Si2 Cs1 58.7(3) . . ?
O21 Si2 O22 114.1(5) . . ?
O21 Si2 O23 115.2(5) . . ?
O21 Si2 O24 107.0(5) . . ?
O22 Si2 Cs1 123.6(5) . . ?
O22 Si2 O24 109.5(6) . . ?
O23 Si2 Cs1 128.9(4) . . ?
O23 Si2 O22 105.5(6) . . ?
O23 Si2 O24 105.1(5) . . ?
O24 Si2 Cs1 48.7(3) . . ?
Cs4 Si3 Cs2 89.32(7) . . ?
O41 Si3 Cs2 88.5(3) . . ?
O41 Si3 Cs4 55.5(3) . . ?
O41 Si3 O42 113.2(5) . . ?
O41 Si3 O43 115.8(4) . . ?
O41 Si3 O44 105.7(5) . . ?
O42 Si3 Cs2 155.2(4) . . ?
O42 Si3 Cs4 112.4(4) . . ?
O42 Si3 O43 107.5(5) . . ?
O42 Si3 O44 111.1(5) . . ?
O43 Si3 Cs2 49.7(3) . . ?
O43 Si3 Cs4 138.9(4) . . ?
O43 Si3 O44 103.0(5) . . ?
O44 Si3 Cs2 71.6(3) . . ?
O44 Si3 Cs4 53.6(3) . . ?
Cs3 Si4 Cs2 75.19(6) . . ?
O61 Si4 Cs2 55.8(3) . . ?
O61 Si4 Cs3 51.4(4) . . ?
O61 Si4 O62 117.6(5) . . ?
O61 Si4 O63 108.0(4) . . ?
O61 Si4 O64 112.5(5) . . ?
O62 Si4 Cs2 123.4(4) . . ?
O62 Si4 Cs3 151.4(4) . . ?
O62 Si4 O63 108.4(5) . . ?
O62 Si4 O64 105.3(5) . . ?
O63 Si4 Cs2 53.0(3) . . ?
O63 Si4 Cs3 100.2(4) . . ?
O64 Si4 Cs2 130.1(3) . . ?
O64 Si4 Cs3 65.7(3) . . ?
O64 Si4 O63 104.2(5) . . ?
Cs3 Si5 Cs1 66.11(6) . . ?
O81 Si5 Cs1 56.6(3) . . ?
O81 Si5 Cs3 67.3(3) . . ?
O81 Si5 O82 105.8(5) . . ?
O81 Si5 O83 114.4(5) . . ?
O81 Si5 O84 116.8(5) . . ?
O82 Si5 Cs1 49.3(3) . . ?
O82 Si5 Cs3 79.9(4) . . ?
O82 Si5 O83 103.1(5) . . ?
O82 Si5 O84 111.9(5) . . ?
O83 Si5 Cs1 124.7(4) . . ?
O83 Si5 Cs3 61.8(4) . . ?
O84 Si5 Cs1 129.5(4) . . ?
O84 Si5 Cs3 164.2(4) . . ?
O84 Si5 O83 104.0(5) . . ?
O101 Si6 Cs4 53.6(3) . . ?
O101 Si6 O103 114.9(7) . . ?
O101 Si6 O104 108.7(5) . . ?
O102 Si6 Cs4 141.6(7) . . ?
O102 Si6 O101 116.7(6) . . ?
O102 Si6 O103 96.6(9) . . ?
O102 Si6 O104 104.6(7) . . ?
O103 Si6 Cs4 121.5(7) . . ?
O104 Si6 Cs4 57.7(4) . . ?
O104 Si6 O103 114.6(7) . . ?
U2 O1 Cs4 79.7(2) . . ?
Si1 O1 U2 172.5(6) . . ?
Si1 O1 Cs4 93.8(4) . . ?
Si1 O2 Cs4 111.8(4) . . ?
C1 O2 Cs4 117.4(11) . . ?
C1 O2 Si1 130.8(12) . . ?
C6 O3 Si1 134.2(9) . . ?
C9 O4 Si1 134.6(13) . . ?
U1 O5 Cs2 102.6(3) . . ?
U1 O5 Cs3 126.6(4) . . ?
Cs3 O5 Cs2 100.1(2) . . ?
U2 O21 Cs1 92.3(3) . . ?
Si2 O21 U2 162.1(5) . . ?
Si2 O21 Cs1 97.7(3) . . ?
C21 O22 Si2 130.1(12) . . ?
C25 O23 Si2 136.3(12) . . ?
Si2 O24 Cs1 108.1(4) . . ?
C29 O24 Cs1 121.6(9) . . ?
C29 O24 Si2 130.0(10) . . ?
U2 O41 Cs4 85.4(2) . . ?
Si3 O41 U2 153.2(4) . . ?
Si3 O41 Cs4 101.2(4) . . ?
C41 O42 Si3 133.7(10) . . ?
Si3 O43 Cs2 109.1(4) . . ?
C45 O43 Cs2 107.2(7) . . ?
C45 O43 Si3 130.2(9) . . ?
Si3 O44 Cs4 101.7(4) . . ?
C49 O44 Cs4 121.6(9) . . ?
C49 O44 Si3 132.3(11) . . ?
Cs1 O61 Cs2 88.3(2) . . ?
Cs3 O61 Cs1 91.9(2) . . ?
Cs3 O61 Cs2 95.6(2) . . ?
Si4 O61 Cs1 161.0(5) . . ?
Si4 O61 Cs2 100.3(4) . . ?
Si4 O61 Cs3 104.0(4) . . ?
C61 O62 Si4 130.4(8) . . ?
Si4 O63 Cs2 101.8(4) . . ?
C65 O63 Cs2 122.2(8) . . ?
C65 O63 Si4 135.7(9) . . ?
Si4 O64 Cs3 87.4(3) . . ?
C69 O64 Cs3 111.2(8) . . ?
C69 O64 Si4 132.2(9) . . ?
U1 O81 Cs1 88.2(2) . . ?
U1 O81 Cs3 92.8(3) . . ?
Cs3 O81 Cs1 76.27(17) . . ?
Si5 O81 U1 170.6(5) . . ?
Si5 O81 Cs1 101.0(3) . . ?
Si5 O81 Cs3 87.6(3) . . ?
Cs1 O82 Cs3 74.01(18) . . ?
Si5 O82 Cs1 108.2(4) . . ?
Si5 O82 Cs3 74.9(3) . . ?
C82 O82 Cs1 119.7(8) . . ?
C82 O82 Cs3 114.5(8) . . ?
C82 O82 Si5 132.0(10) . . ?
Si5 O83 Cs3 91.8(4) . . ?
C85 O83 Cs3 117.8(9) . . ?
C85 O83 Si5 132.6(10) . . ?
C89 O84 Si5 129.6(9) . . ?
U1 O101 Cs4 100.7(3) . . ?
Si6 O101 U1 154.5(5) . . ?
Si6 O101 Cs4 101.3(3) . . ?
C101 O102 Si6 140.4(12) . . ?
C105 O103 Si6 129.1(14) . . ?
Si6 O104 Cs4 96.4(4) . . ?
C109 O104 Cs4 128.6(10) . . ?
C109 O104 Si6 133.8(11) . . ?
U1 N1 Cs1 104.1(3) . . ?
U1 N1 Cs2 99.9(3) . . ?
U2 N1 U1 105.3(4) . . ?
U2 N1 Cs1 107.9(3) . . ?
U2 N1 Cs2 142.6(4) . . ?
Cs2 N1 Cs1 91.7(2) . . ?
U1 N2 U2 105.2(4) . . ?
U1 N2 Cs4 99.0(4) . . ?
U2 N2 Cs4 81.5(3) . . ?
O2 C1 C2 108.7(16) . . ?
O2 C1 C3 113.8(16) . . ?
O2 C1 C4 108.7(17) . . ?
C2 C1 C3 105.3(19) . . ?
C4 C1 C2 112(2) . . ?
C4 C1 C3 109(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
O3 C6 C5 105.8(12) . . ?
O3 C6 C7 111.8(12) . . ?
O3 C6 C8 105.4(11) . . ?
C5 C6 C8 109.3(13) . . ?
C7 C6 C5 111.1(12) . . ?
C7 C6 C8 113.1(13) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C10 112.0(16) . . ?
O4 C9 C11 111.2(19) . . ?
O4 C9 C12 109(2) . . ?
C11 C9 C10 105(2) . . ?
C11 C9 C12 111(2) . . ?
C12 C9 C10 109(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O22 C21 C22 110.5(17) . . ?
O22 C21 C23 109.2(16) . . ?
O22 C21 C24 107.0(18) . . ?
C23 C21 C22 109(2) . . ?
C24 C21 C22 113(2) . . ?
C24 C21 C23 107.8(19) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C27 109.1(16) . . ?
O23 C25 C28 107.1(18) . . ?
C26 C25 O23 110.8(17) . . ?
C26 C25 C27 108(2) . . ?
C26 C25 C28 113(2) . . ?
C28 C25 C27 109.0(19) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C30 106.0(14) . . ?
O24 C29 C31 107.6(14) . . ?
O24 C29 C32 112.9(14) . . ?
C31 C29 C30 110.1(17) . . ?
C32 C29 C30 110.2(16) . . ?
C32 C29 C31 110.0(17) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C42 110.5(14) . . ?
O42 C41 C43 107.2(14) . . ?
O42 C41 C44 106.7(15) . . ?
C43 C41 C42 107.3(18) . . ?
C43 C41 C44 112.6(19) . . ?
C44 C41 C42 112.5(16) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C46 104.6(14) . . ?
O43 C45 C47 109.7(13) . . ?
O43 C45 C48 114.1(13) . . ?
C47 C45 C46 111.3(16) . . ?
C48 C45 C46 108.4(15) . . ?
C48 C45 C47 108.7(18) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C51 115.2(16) . . ?
C50 C49 O44 109.8(15) . . ?
C50 C49 C51 97.7(18) . . ?
C50 C49 C52 120(2) . . ?
C52 C49 O44 109.7(14) . . ?
C52 C49 C51 104.0(19) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O62 C61 C62 106.6(14) . . ?
O62 C61 C63 110.7(12) . . ?
O62 C61 C64 104.4(14) . . ?
C63 C61 C62 111.3(16) . . ?
C63 C61 C64 113.9(16) . . ?
C64 C61 C62 109.6(13) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C66 114.0(17) . . ?
O63 C65 C68 108.8(19) . . ?
C66 C65 C68 112(2) . . ?
C67 C65 O63 109.4(15) . . ?
C67 C65 C66 110(2) . . ?
C67 C65 C68 102(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O64 C69 C70 107.9(12) . . ?
O64 C69 C72 109.5(12) . . ?
C71 C69 O64 105.6(11) . . ?
C71 C69 C70 110.6(15) . . ?
C71 C69 C72 112.3(16) . . ?
C72 C69 C70 110.6(13) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
O82 C82 C81 106.3(13) . . ?
O82 C82 C83 110.5(12) . . ?
O82 C82 C84 106.8(12) . . ?
C81 C82 C83 107.6(15) . . ?
C81 C82 C84 118.3(15) . . ?
C83 C82 C84 107.4(16) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O83 C85 C86 106.4(14) . . ?
O83 C85 C87 111.8(14) . . ?
O83 C85 C88 104.8(14) . . ?
C87 C85 C86 109.6(16) . . ?
C87 C85 C88 116.2(18) . . ?
C88 C85 C86 107.5(16) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O84 C89 C90 103.6(12) . . ?
O84 C89 C91 108.7(13) . . ?
O84 C89 C92 112.6(12) . . ?
C91 C89 C90 111.1(14) . . ?
C92 C89 C90 110.0(15) . . ?
C92 C89 C91 110.6(13) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O102 C101 C102 106(2) . . ?
O102 C101 C103 113.3(18) . . ?
O102 C101 C104 108.4(15) . . ?
C102 C101 C103 110.0(17) . . ?
C102 C101 C104 111(2) . . ?
C104 C101 C103 108(2) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C101 C104 H10J 109.5 . . ?
C101 C104 H10K 109.5 . . ?
C101 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C106 C105 O103 105(2) . . ?
C106 C105 C107 111(3) . . ?
C107 C105 O103 100(2) . . ?
C108 C105 O103 119(3) . . ?
C108 C105 C106 109(3) . . ?
C108 C105 C107 112(3) . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C105 C107 H10P 109.5 . . ?
C105 C107 H10Q 109.5 . . ?
C105 C107 H10R 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C105 C108 H10S 109.5 . . ?
C105 C108 H10T 109.5 . . ?
C105 C108 H10U 109.5 . . ?
H10S C108 H10T 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
O104 C109 C110 107.8(16) . . ?
O104 C109 C111 109.7(16) . . ?
C111 C109 C110 103(2) . . ?
C112 C109 O104 106.4(17) . . ?
C112 C109 C110 112(2) . . ?
C112 C109 C111 118(2) . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11H 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C109 C112 H11J 109.5 . . ?
C109 C112 H11K 109.5 . . ?
C109 C112 H11L 109.5 . . ?
H11J C112 H11K 109.5 . . ?
H11J C112 H11L 109.5 . . ?
H11K C112 H11L 109.5 . . ?
U4 U3 Cs6 64.320(13) . . ?
U4 U3 Cs7 54.850(14) . . ?
U4 U3 Cs8 70.017(17) . . ?
Cs6 U3 Cs7 56.744(15) . . ?
Cs8 U3 Cs6 131.27(2) . . ?
Cs8 U3 Cs7 83.636(19) . . ?
O181 U3 U4 109.6(2) . . ?
O181 U3 Cs6 119.99(19) . . ?
O181 U3 Cs7 71.6(2) . . ?
O181 U3 Cs8 61.3(2) . . ?
O181 U3 O221 116.3(3) . . ?
O181 U3 N3 122.0(4) . . ?
O201 U3 U4 116.0(3) . . ?
O201 U3 Cs6 152.2(2) . . ?
O201 U3 Cs7 148.6(2) . . ?
O201 U3 Cs8 65.8(3) . . ?
O201 U3 O181 86.8(3) . . ?
O201 U3 O221 111.5(3) . . ?
O201 U3 N3 86.1(3) . . ?
O221 U3 U4 114.0(2) . . ?
O221 U3 Cs6 52.5(2) . . ?
O221 U3 Cs7 98.7(2) . . ?
O221 U3 Cs8 176.0(2) . . ?
O221 U3 N3 119.8(3) . . ?
N3 U3 U4 32.1(2) . . ?
N3 U3 Cs6 85.1(2) . . ?
N3 U3 Cs7 86.5(2) . . ?
N3 U3 Cs8 63.5(3) . . ?
N4 U3 U4 38.5(3) . . ?
N4 U3 Cs6 45.4(2) . . ?
N4 U3 Cs7 20.2(3) . . ?
N4 U3 Cs8 87.7(2) . . ?
N4 U3 O181 90.9(3) . . ?
N4 U3 O201 150.8(4) . . ?
N4 U3 O221 95.6(3) . . ?
N4 U3 N3 70.5(4) . . ?
U3 U4 Cs5 127.998(17) . . ?
U3 U4 Cs6 67.831(13) . . ?
U3 U4 Cs7 81.602(17) . . ?
U3 U4 Cs8 59.869(16) . . ?
Cs6 U4 Cs5 61.914(18) . . ?
Cs6 U4 Cs8 125.058(19) . . ?
Cs7 U4 Cs5 66.067(18) . . ?
Cs7 U4 Cs6 64.740(18) . . ?
Cs7 U4 Cs8 91.280(19) . . ?
Cs8 U4 Cs5 151.68(2) . . ?
O6 U4 U3 130.1(3) . . ?
O6 U4 Cs5 33.9(3) . . ?
O6 U4 Cs6 83.4(2) . . ?
O6 U4 Cs7 48.9(3) . . ?
O6 U4 Cs8 118.1(3) . . ?
O6 U4 O121 88.3(4) . . ?
O6 U4 O161 86.4(3) . . ?
O6 U4 N4 92.9(4) . . ?
O121 U4 U3 106.9(3) . . ?
O121 U4 Cs5 116.7(3) . . ?
O121 U4 Cs6 162.2(3) . . ?
O121 U4 Cs7 98.0(2) . . ?
O121 U4 Cs8 47.0(3) . . ?
O121 U4 O161 140.5(3) . . ?
O161 U4 U3 106.3(2) . . ?
O161 U4 Cs5 52.9(2) . . ?
O161 U4 Cs6 54.8(2) . . ?
O161 U4 Cs7 107.46(19) . . ?
O161 U4 Cs8 155.4(2) . . ?
N3 U4 U3 42.8(3) . . ?
N3 U4 Cs5 150.5(3) . . ?
N3 U4 Cs6 95.2(3) . . ?
N3 U4 Cs7 123.4(3) . . ?
N3 U4 Cs8 56.4(3) . . ?
N3 U4 O6 171.9(4) . . ?
N3 U4 O121 90.8(4) . . ?
N3 U4 O161 99.3(4) . . ?
N3 U4 N4 80.4(4) . . ?
N4 U4 U3 37.7(2) . . ?
N4 U4 Cs5 95.1(2) . . ?
N4 U4 Cs6 48.3(2) . . ?
N4 U4 Cs7 45.9(2) . . ?
N4 U4 Cs8 78.9(2) . . ?
N4 U4 O121 116.9(4) . . ?
N4 U4 O161 102.5(3) . . ?
U4 Cs5 Cs6 57.494(14) . . ?
U4 Cs5 Cs7 54.482(14) . . ?
Cs6 Cs5 Cs7 59.146(19) . . ?
Si8 Cs5 U4 106.38(6) . . ?
Si8 Cs5 Cs6 68.65(7) . . ?
Si8 Cs5 Cs7 56.13(6) . . ?
Si8 Cs5 Si9 124.62(9) . . ?
Si8 Cs5 O144 26.57(16) . . ?
Si9 Cs5 U4 58.40(5) . . ?
Si9 Cs5 Cs6 58.61(6) . . ?
Si9 Cs5 Cs7 104.66(5) . . ?
O6 Cs5 U4 21.40(18) . . ?
O6 Cs5 Cs6 70.85(18) . . ?
O6 Cs5 Cs7 43.31(18) . . ?
O6 Cs5 Si8 99.42(19) . . ?
O6 Cs5 Si9 79.22(19) . . ?
O6 Cs5 O141 84.1(2) . . ?
O6 Cs5 O143 125.8(3) . . ?
O6 Cs5 O144 84.5(2) . . ?
O6 Cs5 O161 55.1(2) . . ?
O6 Cs5 O164 96.2(2) . . ?
O141 Cs5 U4 84.22(14) . . ?
O141 Cs5 Cs6 42.49(16) . . ?
O141 Cs5 Cs7 45.51(17) . . ?
O141 Cs5 Si8 26.63(16) . . ?
O141 Cs5 Si9 100.43(18) . . ?
O141 Cs5 O143 50.9(2) . . ?
O141 Cs5 O144 43.7(2) . . ?
O141 Cs5 O161 91.2(2) . . ?
O141 Cs5 O164 122.1(3) . . ?
O143 Cs5 U4 133.95(19) . . ?
O143 Cs5 Cs6 87.9(2) . . ?
O143 Cs5 Cs7 82.78(18) . . ?
O143 Cs5 Si8 27.69(19) . . ?
O143 Cs5 Si9 130.7(2) . . ?
O143 Cs5 O144 43.0(2) . . ?
O143 Cs5 O161 137.1(3) . . ?
O143 Cs5 O164 130.8(3) . . ?
O144 Cs5 U4 99.16(13) . . ?
O144 Cs5 Cs6 83.90(15) . . ?
O144 Cs5 Cs7 44.81(13) . . ?
O144 Cs5 Si9 142.22(16) . . ?
O161 Cs5 U4 33.88(14) . . ?
O161 Cs5 Cs6 50.07(14) . . ?
O161 Cs5 Cs7 81.78(14) . . ?
O161 Cs5 Si8 117.84(16) . . ?
O161 Cs5 Si9 24.78(15) . . ?
O161 Cs5 O144 124.5(2) . . ?
O164 Cs5 U4 78.18(15) . . ?
O164 Cs5 Cs6 82.88(17) . . ?
O164 Cs5 Cs7 129.71(15) . . ?
O164 Cs5 Si8 140.48(19) . . ?
O164 Cs5 Si9 26.11(16) . . ?
O164 Cs5 O144 165.7(2) . . ?
O164 Cs5 O161 47.9(2) . . ?
U3 Cs6 Cs5 107.31(2) . . ?
U3 Cs6 Cs7 68.967(15) . . ?
U4 Cs6 U3 47.849(10) . . ?
U4 Cs6 Cs5 60.592(16) . . ?
U4 Cs6 Cs7 56.545(15) . . ?
Cs5 Cs6 Cs7 62.79(2) . . ?
Si9 Cs6 U3 93.00(5) . . ?
Si9 Cs6 U4 58.17(5) . . ?
Si9 Cs6 Cs5 54.05(5) . . ?
Si9 Cs6 Cs7 104.05(6) . . ?
Si12 Cs6 U3 56.16(5) . . ?
Si12 Cs6 U4 103.19(5) . . ?
Si12 Cs6 Cs5 163.47(5) . . ?
Si12 Cs6 Cs7 106.66(6) . . ?
Si12 Cs6 Si9 122.07(7) . . ?
O141 Cs6 U3 116.59(18) . . ?
O141 Cs6 U4 89.04(18) . . ?
O141 Cs6 Cs5 45.9(2) . . ?
O141 Cs6 Cs7 47.66(18) . . ?
O141 Cs6 Si9 99.3(2) . . ?
O141 Cs6 Si12 137.3(2) . . ?
O141 Cs6 O161 95.2(2) . . ?
O141 Cs6 O163 101.2(3) . . ?
O141 Cs6 O221 137.9(3) . . ?
O141 Cs6 O223 124.8(3) . . ?
O141 Cs6 N4 89.0(2) . . ?
O161 Cs6 U3 74.57(13) . . ?
O161 Cs6 U4 35.22(14) . . ?
O161 Cs6 Cs5 50.75(15) . . ?
O161 Cs6 Cs7 84.57(16) . . ?
O161 Cs6 Si9 22.96(15) . . ?
O161 Cs6 Si12 118.34(15) . . ?
O161 Cs6 O221 97.59(19) . . ?
O163 Cs6 U3 112.44(14) . . ?
O163 Cs6 U4 81.98(15) . . ?
O163 Cs6 Cs5 63.04(17) . . ?
O163 Cs6 Cs7 122.90(17) . . ?
O163 Cs6 Si9 23.81(16) . . ?
O163 Cs6 Si12 120.87(18) . . ?
O163 Cs6 O161 46.8(2) . . ?
O163 Cs6 O221 116.7(2) . . ?
O221 Cs6 U3 32.81(14) . . ?
O221 Cs6 U4 79.20(13) . . ?
O221 Cs6 Cs5 139.70(14) . . ?
O221 Cs6 Cs7 93.92(15) . . ?
O221 Cs6 Si9 107.88(15) . . ?
O221 Cs6 Si12 23.99(14) . . ?
O223 Cs6 U3 79.04(14) . . ?
O223 Cs6 U4 126.69(14) . . ?
O223 Cs6 Cs5 170.23(17) . . ?
O223 Cs6 Cs7 114.33(18) . . ?
O223 Cs6 Si9 134.19(19) . . ?
O223 Cs6 Si12 23.82(15) . . ?
O223 Cs6 O161 139.0(2) . . ?
O223 Cs6 O163 122.0(3) . . ?
O223 Cs6 O221 47.7(2) . . ?
O223 Cs6 N4 102.4(2) . . ?
N4 Cs6 U3 29.04(17) . . ?
N4 Cs6 U4 31.21(18) . . ?
N4 Cs6 Cs5 81.68(18) . . ?
N4 Cs6 Cs7 42.69(17) . . ?
N4 Cs6 Si9 88.90(19) . . ?
N4 Cs6 Si12 82.18(19) . . ?
N4 Cs6 O161 66.1(2) . . ?
N4 Cs6 O163 112.6(2) . . ?
N4 Cs6 O221 60.7(2) . . ?
U3 Cs7 Cs8 40.513(12) . . ?
U4 Cs7 U3 43.548(10) . . ?
U4 Cs7 Cs5 59.451(16) . . ?
U4 Cs7 Cs6 58.714(15) . . ?
U4 Cs7 Cs8 45.242(13) . . ?
U4 Cs7 Si10 81.74(5) . . ?
Cs5 Cs7 U3 94.269(19) . . ?
Cs5 Cs7 Cs8 103.01(2) . . ?
Cs6 Cs7 U3 54.289(13) . . ?
Cs6 Cs7 Cs5 58.06(2) . . ?
Cs6 Cs7 Cs8 90.772(18) . . ?
Si8 Cs7 U3 119.77(6) . . ?
Si8 Cs7 U4 104.78(6) . . ?
Si8 Cs7 Cs5 49.39(6) . . ?
Si8 Cs7 Cs6 65.48(6) . . ?
Si8 Cs7 Cs8 149.92(6) . . ?
Si8 Cs7 Si10 151.44(8) . . ?
Si10 Cs7 U3 47.83(5) . . ?
Si10 Cs7 Cs5 140.43(5) . . ?
Si10 Cs7 Cs6 96.71(5) . . ?
Si10 Cs7 Cs8 42.69(5) . . ?
O6 Cs7 U3 70.52(16) . . ?
O6 Cs7 U4 27.10(16) . . ?
O6 Cs7 Cs5 39.35(14) . . ?
O6 Cs7 Cs6 68.42(16) . . ?
O6 Cs7 Cs8 64.48(15) . . ?
O6 Cs7 Si8 88.73(15) . . ?
O6 Cs7 Si10 105.86(16) . . ?
O6 Cs7 O141 78.4(2) . . ?
O6 Cs7 O144 90.4(2) . . ?
O6 Cs7 O184 126.2(2) . . ?
O141 Cs7 U3 96.18(16) . . ?
O141 Cs7 U4 86.65(16) . . ?
O141 Cs7 Cs5 43.29(18) . . ?
O141 Cs7 Cs6 41.91(16) . . ?
O141 Cs7 Cs8 129.24(15) . . ?
O141 Cs7 Si8 23.63(16) . . ?
O141 Cs7 Si10 134.88(18) . . ?
O141 Cs7 O144 47.9(2) . . ?
O141 Cs7 O184 127.3(2) . . ?
O144 Cs7 U3 142.98(18) . . ?
O144 Cs7 U4 114.22(18) . . ?
O144 Cs7 Cs5 54.95(17) . . ?
O144 Cs7 Cs6 89.53(18) . . ?
O144 Cs7 Cs8 152.69(18) . . ?
O144 Cs7 Si8 25.34(19) . . ?
O144 Cs7 Si10 163.71(18) . . ?
O144 Cs7 O184 143.0(2) . . ?
O184 Cs7 U3 61.34(15) . . ?
O184 Cs7 U4 100.73(14) . . ?
O184 Cs7 Cs5 154.69(16) . . ?
O184 Cs7 Cs6 99.07(17) . . ?
O184 Cs7 Cs8 63.65(14) . . ?
O184 Cs7 Si8 135.07(16) . . ?
O184 Cs7 Si10 20.96(14) . . ?
N4 Cs7 U3 14.42(19) . . ?
N4 Cs7 U4 31.8(2) . . ?
N4 Cs7 Cs5 79.90(19) . . ?
N4 Cs7 Cs6 45.83(16) . . ?
N4 Cs7 Cs8 45.06(16) . . ?
N4 Cs7 Si8 109.86(18) . . ?
N4 Cs7 Si10 61.71(19) . . ?
N4 Cs7 O6 57.9(3) . . ?
N4 Cs7 O141 86.5(2) . . ?
N4 Cs7 O144 130.6(2) . . ?
N4 Cs7 O184 75.7(2) . . ?
U3 Cs8 U4 50.115(12) . . ?
U3 Cs8 Si10 57.87(5) . . ?
U3 Cs8 Si11 59.66(6) . . ?
Si7 Cs8 U3 108.30(6) . . ?
Si7 Cs8 U4 58.20(6) . . ?
Si7 Cs8 Si10 119.99(8) . . ?
Si7 Cs8 Si11 131.06(10) . . ?
Si10 Cs8 U4 85.10(5) . . ?
Si10 Cs8 Si11 94.33(9) . . ?
Si11 Cs8 U4 95.19(6) . . ?
O121 Cs8 U3 84.15(16) . . ?
O121 Cs8 U4 34.03(16) . . ?
O121 Cs8 Si7 24.22(17) . . ?
O121 Cs8 Si10 105.78(17) . . ?
O121 Cs8 Si11 119.4(2) . . ?
O121 Cs8 O124 49.9(3) . . ?
O121 Cs8 O181 105.9(2) . . ?
O121 Cs8 O182 94.8(3) . . ?
O121 Cs8 O201 108.4(2) . . ?
O121 Cs8 O203 136.6(3) . . ?
O121 Cs8 N3 54.5(3) . . ?
O124 Cs8 U3 133.97(19) . . ?
O124 Cs8 U4 83.91(19) . . ?
O124 Cs8 Si7 26.0(2) . . ?
O124 Cs8 Si10 125.1(2) . . ?
O124 Cs8 Si11 140.1(2) . . ?
O124 Cs8 O181 142.8(2) . . ?
O124 Cs8 O182 101.4(3) . . ?
O124 Cs8 O201 149.9(3) . . ?
O124 Cs8 O203 131.6(3) . . ?
O124 Cs8 N3 101.6(3) . . ?
O181 Cs8 U3 36.53(15) . . ?
O181 Cs8 U4 76.19(13) . . ?
O181 Cs8 Si7 127.21(14) . . ?
O181 Cs8 Si10 23.62(16) . . ?
O181 Cs8 Si11 73.63(16) . . ?
O181 Cs8 O201 54.0(2) . . ?
O181 Cs8 N3 73.2(2) . . ?
O182 Cs8 U3 76.82(19) . . ?
O182 Cs8 U4 86.6(2) . . ?
O182 Cs8 Si7 101.5(2) . . ?
O182 Cs8 Si10 24.2(2) . . ?
O182 Cs8 Si11 118.3(2) . . ?
O182 Cs8 O181 47.0(2) . . ?
O182 Cs8 O201 100.9(2) . . ?
O182 Cs8 N3 102.2(2) . . ?
O201 Cs8 U3 35.98(12) . . ?
O201 Cs8 U4 77.63(13) . . ?
O201 Cs8 Si7 128.44(17) . . ?
O201 Cs8 Si10 76.97(16) . . ?
O201 Cs8 Si11 23.84(13) . . ?
O203 Cs8 U3 81.5(2) . . ?
O203 Cs8 U4 118.3(2) . . ?
O203 Cs8 Si7 137.4(3) . . ?
O203 Cs8 Si10 100.6(2) . . ?
O203 Cs8 Si11 23.7(2) . . ?
O203 Cs8 O181 85.6(3) . . ?
O203 Cs8 O182 121.0(3) . . ?
O203 Cs8 O201 45.7(2) . . ?
O203 Cs8 N3 91.8(3) . . ?
N3 Cs8 U3 37.75(16) . . ?
N3 Cs8 U4 26.52(17) . . ?
N3 Cs8 Si7 76.19(19) . . ?
N3 Cs8 Si10 90.96(16) . . ?
N3 Cs8 Si11 68.95(18) . . ?
N3 Cs8 O201 53.9(2) . . ?
O121 Si7 Cs8 52.3(4) . . ?
O121 Si7 O122 112.7(6) . . ?
O121 Si7 O123 118.1(6) . . ?
O121 Si7 O124 107.0(6) . . ?
O122 Si7 Cs8 120.8(5) . . ?
O122 Si7 O123 104.1(7) . . ?
O122 Si7 O124 110.9(6) . . ?
O123 Si7 Cs8 134.5(6) . . ?
O123 Si7 O124 103.5(7) . . ?
O124 Si7 Cs8 55.5(4) . . ?
Cs5 Si8 Cs7 74.48(6) . . ?
O141 Si8 Cs5 60.4(4) . . ?
O141 Si8 Cs7 54.0(4) . . ?
O141 Si8 O142 118.8(6) . . ?
O141 Si8 O143 113.7(6) . . ?
O141 Si8 O144 105.6(5) . . ?
O142 Si8 Cs5 165.4(5) . . ?
O142 Si8 Cs7 117.7(4) . . ?
O142 Si8 O143 105.0(5) . . ?
O142 Si8 O144 110.2(6) . . ?
O143 Si8 Cs5 65.2(4) . . ?
O143 Si8 Cs7 136.2(4) . . ?
O143 Si8 O144 102.3(6) . . ?
O144 Si8 Cs5 83.1(3) . . ?
O144 Si8 Cs7 54.9(3) . . ?
Cs5 Si9 Cs6 67.34(6) . . ?
O161 Si9 Cs5 64.0(3) . . ?
O161 Si9 Cs6 55.9(3) . . ?
O161 Si9 O162 116.1(5) . . ?
O161 Si9 O163 106.9(5) . . ?
O161 Si9 O164 112.8(5) . . ?
O162 Si9 Cs5 159.0(4) . . ?
O162 Si9 Cs6 131.7(4) . . ?
O162 Si9 O163 112.1(5) . . ?
O162 Si9 O164 105.1(5) . . ?
O163 Si9 Cs5 86.6(3) . . ?
O163 Si9 Cs6 51.0(3) . . ?
O163 Si9 O164 103.2(5) . . ?
O164 Si9 Cs5 59.5(3) . . ?
O164 Si9 Cs6 122.2(4) . . ?
Cs8 Si10 Cs7 89.11(8) . . ?
O181 Si10 Cs7 91.3(3) . . ?
O181 Si10 Cs8 57.5(3) . . ?
O181 Si10 O182 107.0(5) . . ?
O181 Si10 O183 112.9(5) . . ?
O181 Si10 O184 116.1(5) . . ?
O182 Si10 Cs7 71.3(4) . . ?
O182 Si10 Cs8 52.2(4) . . ?
O183 Si10 Cs7 152.6(4) . . ?
O183 Si10 Cs8 114.3(4) . . ?
O183 Si10 O182 111.0(6) . . ?
O183 Si10 O184 106.1(5) . . ?
O184 Si10 Cs7 49.0(4) . . ?
O184 Si10 Cs8 138.1(4) . . ?
O184 Si10 O182 103.4(6) . . ?
O201 Si11 Cs8 63.4(4) . . ?
O201 Si11 O203 107.0(5) . . ?
O201 Si11 O204 114.9(6) . . ?
O202 Si11 Cs8 152.2(7) . . ?
O202 Si11 O201 117.7(7) . . ?
O202 Si11 O203 110.5(8) . . ?
O202 Si11 O204 101.7(9) . . ?
O203 Si11 Cs8 49.3(4) . . ?
O204 Si11 Cs8 102.2(7) . . ?
O204 Si11 O203 104.3(7) . . ?
O221 Si12 Cs6 58.4(3) . . ?
O221 Si12 O222 115.2(5) . . ?
O221 Si12 O223 106.4(5) . . ?
O221 Si12 O224 113.7(5) . . ?
O222 Si12 Cs6 130.4(4) . . ?
O222 Si12 O223 106.7(5) . . ?
O222 Si12 O224 105.7(6) . . ?
O223 Si12 Cs6 48.3(3) . . ?
O223 Si12 O224 108.8(5) . . ?
O224 Si12 Cs6 122.1(4) . . ?
U4 O6 Cs5 124.7(4) . . ?
U4 O6 Cs7 104.0(4) . . ?
Cs5 O6 Cs7 97.3(2) . . ?
U4 O121 Cs8 99.0(3) . . ?
Si7 O121 U4 157.2(6) . . ?
Si7 O121 Cs8 103.4(4) . . ?
C121 O122 Si7 135.0(12) . . ?
C125 O123 Si7 135.4(12) . . ?
Si7 O124 Cs8 98.5(4) . . ?
C129 O124 Cs8 128.1(11) . . ?
C129 O124 Si7 133.3(12) . . ?
Cs5 O141 Cs7 91.2(2) . . ?
Cs6 O141 Cs5 91.6(2) . . ?
Cs6 O141 Cs7 90.4(2) . . ?
Si8 O141 Cs5 93.0(5) . . ?
Si8 O141 Cs6 166.3(5) . . ?
Si8 O141 Cs7 102.4(5) . . ?
C141 O142 Si8 130.7(9) . . ?
Si8 O143 Cs5 87.1(4) . . ?
C145 O143 Cs5 116.6(9) . . ?
C145 O143 Si8 133.4(13) . . ?
Cs7 O144 Cs5 80.24(18) . . ?
Si8 O144 Cs5 70.3(3) . . ?
Si8 O144 Cs7 99.8(4) . . ?
C149 O144 Cs5 129.1(9) . . ?
C149 O144 Cs7 121.7(8) . . ?
C149 O144 Si8 135.0(9) . . ?
U4 O161 Cs5 93.3(3) . . ?
U4 O161 Cs6 90.0(3) . . ?
Cs6 O161 Cs5 79.17(17) . . ?
Si9 O161 U4 168.6(5) . . ?
Si9 O161 Cs5 91.2(3) . . ?
Si9 O161 Cs6 101.1(4) . . ?
C161 O162 Si9 131.5(8) . . ?
Si9 O163 Cs6 105.2(4) . . ?
C165 O163 Cs6 121.9(8) . . ?
C165 O163 Si9 132.7(9) . . ?
Si9 O164 Cs5 94.3(4) . . ?
C169 O164 Cs5 112.7(8) . . ?
C169 O164 Si9 131.3(8) . . ?
U3 O181 Cs8 82.2(3) . . ?
Si10 O181 U3 149.3(5) . . ?
Si10 O181 Cs8 98.9(4) . . ?
Si10 O182 Cs8 103.5(5) . . ?
C181 O182 Cs8 119.6(9) . . ?
C181 O182 Si10 132.1(12) . . ?
C185 O183 Si10 134.9(10) . . ?
Si10 O184 Cs7 110.0(4) . . ?
C189 O184 Cs7 108.1(8) . . ?
C189 O184 Si10 133.8(10) . . ?
U3 O201 Cs8 78.3(2) . . ?
Si11 O201 U3 167.9(6) . . ?
Si11 O201 Cs8 92.7(4) . . ?
C201 O202 Si11 140.9(15) . . ?
Si11 O203 Cs8 107.1(4) . . ?
C205 O203 Cs8 114.3(11) . . ?
C205 O203 Si11 132.4(11) . . ?
C209 O204 Si11 143.0(14) . . ?
U3 O221 Cs6 94.7(3) . . ?
Si12 O221 U3 159.2(5) . . ?
Si12 O221 Cs6 97.6(3) . . ?
C221 O222 Si12 137.5(12) . . ?
Si12 O223 Cs6 107.9(4) . . ?
C225 O223 Cs6 120.7(8) . . ?
C225 O223 Si12 130.3(9) . . ?
C229 O224 Si12 131.5(10) . . ?
U3 N3 Cs8 78.8(3) . . ?
U4 N3 U3 105.1(4) . . ?
U4 N3 Cs8 97.1(4) . . ?
U3 N4 U4 103.9(4) . . ?
U3 N4 Cs6 105.6(4) . . ?
U3 N4 Cs7 145.4(4) . . ?
U4 N4 Cs6 100.5(3) . . ?
U4 N4 Cs7 102.2(4) . . ?
Cs7 N4 Cs6 91.5(2) . . ?
O122 C121 C122 112.7(19) . . ?
O122 C121 C123 108.0(15) . . ?
O122 C121 C124 111.7(16) . . ?
C122 C121 C123 104.4(19) . . ?
C122 C121 C124 111.5(18) . . ?
C124 C121 C123 108.0(19) . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
C121 C123 H12H 109.5 . . ?
C121 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C121 C124 H12J 109.5 . . ?
C121 C124 H12K 109.5 . . ?
C121 C124 H12L 109.5 . . ?
H12J C124 H12K 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
O123 C125 C126 114.0(15) . . ?
O123 C125 C127 103.2(14) . . ?
O123 C125 C128 105.3(18) . . ?
C127 C125 C126 112.7(18) . . ?
C127 C125 C128 110.2(17) . . ?
C128 C125 C126 111.0(15) . . ?
C125 C126 H12M 109.5 . . ?
C125 C126 H12N 109.5 . . ?
C125 C126 H12O 109.5 . . ?
H12M C126 H12N 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
C125 C127 H12P 109.5 . . ?
C125 C127 H12Q 109.5 . . ?
C125 C127 H12R 109.5 . . ?
H12P C127 H12Q 109.5 . . ?
H12P C127 H12R 109.5 . . ?
H12Q C127 H12R 109.5 . . ?
C125 C128 H12S 109.5 . . ?
C125 C128 H12T 109.5 . . ?
C125 C128 H12U 109.5 . . ?
H12S C128 H12T 109.5 . . ?
H12S C128 H12U 109.5 . . ?
H12T C128 H12U 109.5 . . ?
O124 C129 C130 105.6(16) . . ?
O124 C129 C131 108.4(16) . . ?
O124 C129 C132 108.1(13) . . ?
C130 C129 C131 115.0(16) . . ?
C130 C129 C132 112(2) . . ?
C131 C129 C132 107.9(18) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 109.5 . . ?
C129 C132 H13H 109.5 . . ?
C129 C132 H13I 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
O142 C141 C142 103.1(18) . . ?
O142 C141 C144 108.3(15) . . ?
C143 C141 O142 110.8(15) . . ?
C143 C141 C142 110.9(19) . . ?
C143 C141 C144 113(2) . . ?
C144 C141 C142 110.0(18) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14B 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14E 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14H 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
O143 C145 C146 108.4(16) . . ?
O143 C145 C147 110.2(16) . . ?
O143 C145 C148 109.6(17) . . ?
C146 C145 C147 106.3(19) . . ?
C148 C145 C146 108.9(19) . . ?
C148 C145 C147 113.2(18) . . ?
C145 C146 H14J 109.5 . . ?
C145 C146 H14K 109.5 . . ?
C145 C146 H14L 109.5 . . ?
H14J C146 H14K 109.5 . . ?
H14J C146 H14L 109.5 . . ?
H14K C146 H14L 109.5 . . ?
C145 C147 H14M 109.5 . . ?
C145 C147 H14N 109.5 . . ?
C145 C147 H14O 109.5 . . ?
H14M C147 H14N 109.5 . . ?
H14M C147 H14O 109.5 . . ?
H14N C147 H14O 109.5 . . ?
C145 C148 H14P 109.5 . . ?
C145 C148 H14Q 109.5 . . ?
C145 C148 H14R 109.5 . . ?
H14P C148 H14Q 109.5 . . ?
H14P C148 H14R 109.5 . . ?
H14Q C148 H14R 109.5 . . ?
O144 C149 C150 110.0(16) . . ?
O144 C149 C151 113.5(17) . . ?
O144 C149 C152 107.8(12) . . ?
C150 C149 C151 110.7(18) . . ?
C150 C149 C152 105.7(17) . . ?
C151 C149 C152 108.8(19) . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C149 C151 H15D 109.5 . . ?
C149 C151 H15E 109.5 . . ?
C149 C151 H15F 109.5 . . ?
H15D C151 H15E 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
C149 C152 H15G 109.5 . . ?
C149 C152 H15H 109.5 . . ?
C149 C152 H15I 109.5 . . ?
H15G C152 H15H 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
O162 C161 C162 111.1(11) . . ?
O162 C161 C163 110.5(13) . . ?
O162 C161 C164 104.9(11) . . ?
C162 C161 C164 110.7(14) . . ?
C163 C161 C162 110.3(13) . . ?
C163 C161 C164 109.2(13) . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16B 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16E 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C164 H16G 109.5 . . ?
C161 C164 H16H 109.5 . . ?
C161 C164 H16I 109.5 . . ?
H16G C164 H16H 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
O163 C165 C166 106.1(13) . . ?
O163 C165 C167 108.9(14) . . ?
O163 C165 C168 112.5(12) . . ?
C167 C165 C166 113.1(16) . . ?
C168 C165 C166 110.7(16) . . ?
C168 C165 C167 105.7(16) . . ?
C165 C166 H16J 109.5 . . ?
C165 C166 H16K 109.5 . . ?
C165 C166 H16L 109.5 . . ?
H16J C166 H16K 109.5 . . ?
H16J C166 H16L 109.5 . . ?
H16K C166 H16L 109.5 . . ?
C165 C167 H16M 109.5 . . ?
C165 C167 H16N 109.5 . . ?
C165 C167 H16O 109.5 . . ?
H16M C167 H16N 109.5 . . ?
H16M C167 H16O 109.5 . . ?
H16N C167 H16O 109.5 . . ?
C165 C168 H16P 109.5 . . ?
C165 C168 H16Q 109.5 . . ?
C165 C168 H16R 109.5 . . ?
H16P C168 H16Q 109.5 . . ?
H16P C168 H16R 109.5 . . ?
H16Q C168 H16R 109.5 . . ?
O164 C169 C170 105.7(12) . . ?
O164 C169 C171 110.9(11) . . ?
O164 C169 C172 108.4(13) . . ?
C171 C169 C170 109.4(15) . . ?
C171 C169 C172 110.9(13) . . ?
C172 C169 C170 111.3(12) . . ?
C169 C170 H17A 109.5 . . ?
C169 C170 H17B 109.5 . . ?
C169 C170 H17C 109.5 . . ?
H17A C170 H17B 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C169 C171 H17D 109.5 . . ?
C169 C171 H17E 109.5 . . ?
C169 C171 H17F 109.5 . . ?
H17D C171 H17E 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
O182 C181 C184 105.0(17) . . ?
C182 C181 O182 113.6(16) . . ?
C182 C181 C183 114(2) . . ?
C182 C181 C184 101.7(18) . . ?
C183 C181 O182 108.5(14) . . ?
C183 C181 C184 114(2) . . ?
C181 C182 H18A 109.5 . . ?
C181 C182 H18B 109.5 . . ?
C181 C182 H18C 109.5 . . ?
H18A C182 H18B 109.5 . . ?
H18A C182 H18C 109.5 . . ?
H18B C182 H18C 109.5 . . ?
C181 C183 H18D 109.5 . . ?
C181 C183 H18E 109.5 . . ?
C181 C183 H18F 109.5 . . ?
H18D C183 H18E 109.5 . . ?
H18D C183 H18F 109.5 . . ?
H18E C183 H18F 109.5 . . ?
C181 C184 H18G 109.5 . . ?
C181 C184 H18H 109.5 . . ?
C181 C184 H18I 109.5 . . ?
H18G C184 H18H 109.5 . . ?
H18G C184 H18I 109.5 . . ?
H18H C184 H18I 109.5 . . ?
O183 C185 C186 108.6(14) . . ?
O183 C185 C187 111.2(14) . . ?
O183 C185 C188 107.4(15) . . ?
C186 C185 C187 107.3(18) . . ?
C186 C185 C188 112.4(19) . . ?
C188 C185 C187 110.1(17) . . ?
C185 C186 H18J 109.5 . . ?
C185 C186 H18K 109.5 . . ?
C185 C186 H18L 109.5 . . ?
H18J C186 H18K 109.5 . . ?
H18J C186 H18L 109.5 . . ?
H18K C186 H18L 109.5 . . ?
C185 C187 H18M 109.5 . . ?
C185 C187 H18N 109.5 . . ?
C185 C187 H18O 109.5 . . ?
H18M C187 H18N 109.5 . . ?
H18M C187 H18O 109.5 . . ?
H18N C187 H18O 109.5 . . ?
C185 C188 H18P 109.5 . . ?
C185 C188 H18Q 109.5 . . ?
C185 C188 H18R 109.5 . . ?
H18P C188 H18Q 109.5 . . ?
H18P C188 H18R 109.5 . . ?
H18Q C188 H18R 109.5 . . ?
O184 C189 C190 115.9(13) . . ?
O184 C189 C191 107.4(14) . . ?
O184 C189 C192 106.0(14) . . ?
C190 C189 C191 111.3(17) . . ?
C190 C189 C192 109.1(18) . . ?
C191 C189 C192 106.6(16) . . ?
C189 C190 H19A 109.5 . . ?
C189 C190 H19B 109.5 . . ?
C189 C190 H19C 109.5 . . ?
H19A C190 H19B 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
C189 C191 H19D 109.5 . . ?
C189 C191 H19E 109.5 . . ?
C189 C191 H19F 109.5 . . ?
H19D C191 H19E 109.5 . . ?
H19D C191 H19F 109.5 . . ?
H19E C191 H19F 109.5 . . ?
C189 C192 H19G 109.5 . . ?
C189 C192 H19H 109.5 . . ?
C189 C192 H19I 109.5 . . ?
H19G C192 H19H 109.5 . . ?
H19G C192 H19I 109.5 . . ?
H19H C192 H19I 109.5 . . ?
O202 C201 C204 104(2) . . ?
C202 C201 O202 102(2) . . ?
C202 C201 C203 115(3) . . ?
C202 C201 C204 118(3) . . ?
C203 C201 O202 100(2) . . ?
C203 C201 C204 113(3) . . ?
C201 C202 H20A 109.5 . . ?
C201 C202 H20B 109.5 . . ?
C201 C202 H20C 109.5 . . ?
H20A C202 H20B 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
C201 C203 H20D 109.5 . . ?
C201 C203 H20E 109.5 . . ?
C201 C203 H20F 109.5 . . ?
H20D C203 H20E 109.5 . . ?
H20D C203 H20F 109.5 . . ?
H20E C203 H20F 109.5 . . ?
C201 C204 H20G 109.5 . . ?
C201 C204 H20H 109.5 . . ?
C201 C204 H20I 109.5 . . ?
H20G C204 H20H 109.5 . . ?
H20G C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
O203 C205 C206 111.3(14) . . ?
O203 C205 C207 115.4(17) . . ?
O203 C205 C208 105.6(15) . . ?
C206 C205 C208 100(2) . . ?
C207 C205 C206 115.4(15) . . ?
C207 C205 C208 107.8(14) . . ?
C205 C206 H20J 109.5 . . ?
C205 C206 H20K 109.5 . . ?
C205 C206 H20L 109.5 . . ?
H20J C206 H20K 109.5 . . ?
H20J C206 H20L 109.5 . . ?
H20K C206 H20L 109.5 . . ?
C205 C207 H20M 109.5 . . ?
C205 C207 H20N 109.5 . . ?
C205 C207 H20O 109.5 . . ?
H20M C207 H20N 109.5 . . ?
H20M C207 H20O 109.5 . . ?
H20N C207 H20O 109.5 . . ?
C205 C208 H20P 109.5 . . ?
C205 C208 H20Q 109.5 . . ?
C205 C208 H20R 109.5 . . ?
H20P C208 H20Q 109.5 . . ?
H20P C208 H20R 109.5 . . ?
H20Q C208 H20R 109.5 . . ?
O204 C209 C210 110.3(18) . . ?
O204 C209 C211 115.0(15) . . ?
O204 C209 C212 107(2) . . ?
C210 C209 C211 112(2) . . ?
C210 C209 C212 101.7(19) . . ?
C211 C209 C212 110.2(19) . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21B 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C209 C211 H21D 109.5 . . ?
C209 C211 H21E 109.5 . . ?
C209 C211 H21F 109.5 . . ?
H21D C211 H21E 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
C209 C212 H21G 109.5 . . ?
C209 C212 H21H 109.5 . . ?
C209 C212 H21I 109.5 . . ?
H21G C212 H21H 109.5 . . ?
H21G C212 H21I 109.5 . . ?
H21H C212 H21I 109.5 . . ?
O222 C221 C222 110.2(18) . . ?
O222 C221 C223 107.2(17) . . ?
O222 C221 C224 110.3(16) . . ?
C223 C221 C222 106(2) . . ?
C223 C221 C224 111(2) . . ?
C224 C221 C222 112(2) . . ?
C221 C222 H22D 109.5 . . ?
C221 C222 H22E 109.5 . . ?
C221 C222 H22F 109.5 . . ?
H22D C222 H22E 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
C221 C223 H22G 109.5 . . ?
C221 C223 H22H 109.5 . . ?
C221 C223 H22I 109.5 . . ?
H22G C223 H22H 109.5 . . ?
H22G C223 H22I 109.5 . . ?
H22H C223 H22I 109.5 . . ?
C221 C224 H22J 109.5 . . ?
C221 C224 H22K 109.5 . . ?
C221 C224 H22L 109.5 . . ?
H22J C224 H22K 109.5 . . ?
H22J C224 H22L 109.5 . . ?
H22K C224 H22L 109.5 . . ?
O223 C225 C226 109.8(12) . . ?
O223 C225 C227 111.8(13) . . ?
O223 C225 C228 105.1(13) . . ?
C226 C225 C227 110.8(16) . . ?
C226 C225 C228 109.3(15) . . ?
C227 C225 C228 109.7(15) . . ?
C225 C226 H22M 109.5 . . ?
C225 C226 H22N 109.5 . . ?
C225 C226 H22O 109.5 . . ?
H22M C226 H22N 109.5 . . ?
H22M C226 H22O 109.5 . . ?
H22N C226 H22O 109.5 . . ?
C225 C227 H22P 109.5 . . ?
C225 C227 H22Q 109.5 . . ?
C225 C227 H22R 109.5 . . ?
H22P C227 H22Q 109.5 . . ?
H22P C227 H22R 109.5 . . ?
H22Q C227 H22R 109.5 . . ?
C225 C228 H22S 109.5 . . ?
C225 C228 H22T 109.5 . . ?
C225 C228 H22U 109.5 . . ?
H22S C228 H22T 109.5 . . ?
H22S C228 H22U 109.5 . . ?
H22T C228 H22U 109.5 . . ?
O224 C229 C230 106.5(14) . . ?
O224 C229 C231 110.5(13) . . ?
O224 C229 C232 111.5(14) . . ?
C230 C229 C231 109.7(15) . . ?
C232 C229 C230 109.1(14) . . ?
C232 C229 C231 109.5(15) . . ?
C229 C230 H23D 109.5 . . ?
C229 C230 H23E 109.5 . . ?
C229 C230 H23F 109.5 . . ?
H23D C230 H23E 109.5 . . ?
H23D C230 H23F 109.5 . . ?
H23E C230 H23F 109.5 . . ?
C229 C231 H23G 109.5 . . ?
C229 C231 H23H 109.5 . . ?
C229 C231 H23I 109.5 . . ?
H23G C231 H23H 109.5 . . ?
H23G C231 H23I 109.5 . . ?
H23H C231 H23I 109.5 . . ?
C229 C232 H23J 109.5 . . ?
C229 C232 H23K 109.5 . . ?
C229 C232 H23L 109.5 . . ?
H23J C232 H23K 109.5 . . ?
H23J C232 H23L 109.5 . . ?
H23K C232 H23L 109.5 . . ?
C169 C172 H17G 109.5 . . ?
C169 C172 H17H 109.5 . . ?
C169 C172 H17I 109.5 . . ?
H17G C172 H17H 109.5 . . ?
H17G C172 H17I 109.5 . . ?
H17H C172 H17I 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
U2 U1 O5 Cs2 -14.7(4) . . . . ?
U2 U1 O5 Cs3 98.3(5) . . . . ?
U2 U1 N2 Cs4 83.5(4) . . . . ?
Cs1 U1 O5 Cs2 -64.27(18) . . . . ?
Cs1 U1 O5 Cs3 48.7(4) . . . . ?
Cs1 U1 N2 U2 45.7(3) . . . . ?
Cs1 U1 N2 Cs4 129.19(18) . . . . ?
Cs1 Si2 O21 U2 -123.5(18) . . . . ?
Cs1 Si2 O22 C21 -23.3(15) . . . . ?
Cs1 Si2 O23 C25 156.6(16) . . . . ?
Cs1 Si2 O24 C29 173.8(16) . . . . ?
Cs1 Si5 O81 Cs3 75.5(2) . . . . ?
Cs1 Si5 O82 Cs3 -67.1(3) . . . . ?
Cs1 Si5 O82 C82 -176.8(14) . . . . ?
Cs1 Si5 O83 Cs3 -21.5(4) . . . . ?
Cs1 Si5 O83 C85 -153.0(11) . . . . ?
Cs1 Si5 O84 C89 34.5(13) . . . . ?
Cs1 O24 C29 C30 -30(2) . . . . ?
Cs1 O24 C29 C31 87.5(15) . . . . ?
Cs1 O24 C29 C32 -151.0(13) . . . . ?
Cs1 O82 C82 C81 31.8(17) . . . . ?
Cs1 O82 C82 C83 148.2(11) . . . . ?
Cs1 O82 C82 C84 -95.2(14) . . . . ?
Cs2 U1 O5 Cs3 113.0(5) . . . . ?
Cs2 U1 N2 U2 -18.4(5) . . . . ?
Cs2 U1 N2 Cs4 65.1(3) . . . . ?
Cs2 Si3 O41 U2 12.0(11) . . . . ?
Cs2 Si3 O41 Cs4 -90.23(19) . . . . ?
Cs2 Si3 O42 C41 -173.4(12) . . . . ?
Cs2 Si3 O43 C45 -134.6(13) . . . . ?
Cs2 Si3 O44 Cs4 103.3(3) . . . . ?
Cs2 Si3 O44 C49 -101.0(12) . . . . ?
Cs2 Si4 O61 Cs1 -115.8(16) . . . . ?
Cs2 Si4 O61 Cs3 98.5(3) . . . . ?
Cs2 Si4 O62 C61 36.6(15) . . . . ?
Cs2 Si4 O63 C65 173.8(19) . . . . ?
Cs2 Si4 O64 Cs3 -41.7(4) . . . . ?
Cs2 Si4 O64 C69 -158.2(11) . . . . ?
Cs2 O43 C45 C46 49.8(15) . . . . ?
Cs2 O43 C45 C47 -69.7(15) . . . . ?
Cs2 O43 C45 C48 168.1(14) . . . . ?
Cs2 O63 C65 C66 -148.7(16) . . . . ?
Cs2 O63 C65 C67 -25(2) . . . . ?
Cs2 O63 C65 C68 85.9(19) . . . . ?
Cs3 U1 O5 Cs2 -113.0(5) . . . . ?
Cs3 U1 N2 U2 84.1(6) . . . . ?
Cs3 U1 N2 Cs4 167.6(3) . . . . ?
Cs3 Si4 O61 Cs1 145.7(16) . . . . ?
Cs3 Si4 O61 Cs2 -98.5(3) . . . . ?
Cs3 Si4 O62 C61 -88.1(14) . . . . ?
Cs3 Si4 O63 Cs2 62.6(3) . . . . ?
Cs3 Si4 O63 C65 -123.6(17) . . . . ?
Cs3 Si4 O64 C69 -116.5(13) . . . . ?
Cs3 Si5 O81 Cs1 -75.5(2) . . . . ?
Cs3 Si5 O82 Cs1 67.1(3) . . . . ?
Cs3 Si5 O82 C82 -109.7(12) . . . . ?
Cs3 Si5 O83 C85 -131.5(13) . . . . ?
Cs3 Si5 O84 C89 -134.5(12) . . . . ?
Cs3 O64 C69 C70 175.6(10) . . . . ?
Cs3 O64 C69 C71 57.2(15) . . . . ?
Cs3 O64 C69 C72 -63.9(13) . . . . ?
Cs3 O82 C82 C81 116.8(13) . . . . ?
Cs3 O82 C82 C83 -126.8(12) . . . . ?
Cs3 O82 C82 C84 -10.3(16) . . . . ?
Cs3 O83 C85 C86 159.2(10) . . . . ?
Cs3 O83 C85 C87 -81.2(16) . . . . ?
Cs3 O83 C85 C88 45.5(16) . . . . ?
Cs4 U1 O5 Cs2 61.8(3) . . . . ?
Cs4 U1 O5 Cs3 174.7(3) . . . . ?
Cs4 U1 N2 U2 -83.5(4) . . . . ?
Cs4 Si1 O2 C1 179.5(18) . . . . ?
Cs4 Si1 O3 C6 27.8(14) . . . . ?
Cs4 Si1 O4 C9 -150.3(14) . . . . ?
Cs4 Si3 O41 U2 102.2(12) . . . . ?
Cs4 Si3 O42 C41 36.9(17) . . . . ?
Cs4 Si3 O43 Cs2 -3.0(7) . . . . ?
Cs4 Si3 O43 C45 -137.6(10) . . . . ?
Cs4 Si3 O44 C49 155.8(14) . . . . ?
Cs4 Si6 O101 U1 149.4(15) . . . . ?
Cs4 Si6 O102 C101 105(3) . . . . ?
Cs4 Si6 O103 C105 -12.0(19) . . . . ?
Cs4 Si6 O104 C109 -168(2) . . . . ?
Cs4 O2 C1 C2 29(2) . . . . ?
Cs4 O2 C1 C3 146.4(16) . . . . ?
Cs4 O2 C1 C4 -92(2) . . . . ?
Cs4 O44 C49 C50 -97.3(17) . . . . ?
Cs4 O44 C49 C51 153.7(14) . . . . ?
Cs4 O44 C49 C52 37(2) . . . . ?
Cs4 O104 C109 C110 97(2) . . . . ?
Cs4 O104 C109 C111 -151.1(15) . . . . ?
Cs4 O104 C109 C112 -23(3) . . . . ?
Si1 O2 C1 C2 -150.0(16) . . . . ?
Si1 O2 C1 C3 -33(3) . . . . ?
Si1 O2 C1 C4 88(2) . . . . ?
Si1 O3 C6 C5 83.6(16) . . . . ?
Si1 O3 C6 C7 -37.4(17) . . . . ?
Si1 O3 C6 C8 -160.6(11) . . . . ?
Si1 O4 C9 C10 23(3) . . . . ?
Si1 O4 C9 C11 -94(2) . . . . ?
Si1 O4 C9 C12 143.6(18) . . . . ?
Si2 O22 C21 C22 40(2) . . . . ?
Si2 O22 C21 C23 -80(2) . . . . ?
Si2 O22 C21 C24 163.7(15) . . . . ?
Si2 O23 C25 C26 -43(3) . . . . ?
Si2 O23 C25 C27 76(2) . . . . ?
Si2 O23 C25 C28 -166.2(14) . . . . ?
Si2 O24 C29 C30 156.6(13) . . . . ?
Si2 O24 C29 C31 -85.6(18) . . . . ?
Si2 O24 C29 C32 36(2) . . . . ?
Si3 O42 C41 C42 -39(2) . . . . ?
Si3 O42 C41 C43 78(2) . . . . ?
Si3 O42 C41 C44 -161.4(13) . . . . ?
Si3 O43 C45 C46 -175.0(12) . . . . ?
Si3 O43 C45 C47 65.5(18) . . . . ?
Si3 O43 C45 C48 -57(2) . . . . ?
Si3 O44 C49 C50 111(2) . . . . ?
Si3 O44 C49 C51 2(2) . . . . ?
Si3 O44 C49 C52 -115.1(18) . . . . ?
Si4 O62 C61 C62 82.5(15) . . . . ?
Si4 O62 C61 C63 -39(2) . . . . ?
Si4 O62 C61 C64 -161.5(11) . . . . ?
Si4 O63 C65 C66 39(3) . . . . ?
Si4 O63 C65 C67 162.1(16) . . . . ?
Si4 O63 C65 C68 -87(2) . . . . ?
Si4 O64 C69 C70 -77.9(16) . . . . ?
Si4 O64 C69 C71 163.8(12) . . . . ?
Si4 O64 C69 C72 42.6(18) . . . . ?
Si5 O82 C82 C81 -151.7(13) . . . . ?
Si5 O82 C82 C83 -35(2) . . . . ?
Si5 O82 C82 C84 81.2(17) . . . . ?
Si5 O83 C85 C86 -78.6(16) . . . . ?
Si5 O83 C85 C87 41(2) . . . . ?
Si5 O83 C85 C88 167.8(12) . . . . ?
Si5 O84 C89 C90 -161.8(11) . . . . ?
Si5 O84 C89 C91 80.0(16) . . . . ?
Si5 O84 C89 C92 -43.0(18) . . . . ?
Si6 O102 C101 C102 -86(3) . . . . ?
Si6 O102 C101 C103 35(3) . . . . ?
Si6 O102 C101 C104 155(2) . . . . ?
Si6 O103 C105 C106 -89(2) . . . . ?
Si6 O103 C105 C107 156.3(18) . . . . ?
Si6 O103 C105 C108 35(3) . . . . ?
Si6 O104 C109 C110 -99(2) . . . . ?
Si6 O104 C109 C111 13(3) . . . . ?
Si6 O104 C109 C112 141.5(18) . . . . ?
O1 Si1 O2 Cs4 6.2(7) . . . . ?
O1 Si1 O2 C1 -174.4(15) . . . . ?
O1 Si1 O3 C6 -44.7(14) . . . . ?
O1 Si1 O4 C9 -77.1(17) . . . . ?
O2 Si1 O1 Cs4 -5.0(5) . . . . ?
O2 Si1 O3 C6 78.4(13) . . . . ?
O2 Si1 O4 C9 165.1(16) . . . . ?
O3 Si1 O1 Cs4 120.8(5) . . . . ?
O3 Si1 O2 Cs4 -120.4(5) . . . . ?
O3 Si1 O2 C1 59.1(17) . . . . ?
O3 Si1 O4 C9 47.4(17) . . . . ?
O4 Si1 O1 Cs4 -120.9(6) . . . . ?
O4 Si1 O2 Cs4 128.8(5) . . . . ?
O4 Si1 O2 C1 -51.8(17) . . . . ?
O4 Si1 O3 C6 -169.8(13) . . . . ?
O21 Si2 O22 C21 43.9(16) . . . . ?
O21 Si2 O23 C25 87.6(18) . . . . ?
O21 Si2 O24 Cs1 -6.0(6) . . . . ?
O21 Si2 O24 C29 167.8(14) . . . . ?
O22 Si2 O21 U2 120.5(17) . . . . ?
O22 Si2 O21 Cs1 -116.0(5) . . . . ?
O22 Si2 O23 C25 -39.1(18) . . . . ?
O22 Si2 O24 Cs1 118.1(5) . . . . ?
O22 Si2 O24 C29 -68.1(15) . . . . ?
O23 Si2 O21 U2 -1.7(19) . . . . ?
O23 Si2 O21 Cs1 121.7(5) . . . . ?
O23 Si2 O22 C21 171.3(14) . . . . ?
O23 Si2 O24 Cs1 -129.0(5) . . . . ?
O23 Si2 O24 C29 44.9(15) . . . . ?
O24 Si2 O21 U2 -118.2(16) . . . . ?
O24 Si2 O21 Cs1 5.3(5) . . . . ?
O24 Si2 O22 C21 -76.0(15) . . . . ?
O24 Si2 O23 C25 -154.8(17) . . . . ?
O41 Si3 O42 C41 -23.8(17) . . . . ?
O41 Si3 O43 Cs2 63.3(6) . . . . ?
O41 Si3 O43 C45 -71.3(13) . . . . ?
O41 Si3 O44 Cs4 20.3(5) . . . . ?
O41 Si3 O44 C49 176.1(12) . . . . ?
O42 Si3 O41 U2 -155.8(10) . . . . ?
O42 Si3 O41 Cs4 102.0(5) . . . . ?
O42 Si3 O43 Cs2 -169.0(5) . . . . ?
O42 Si3 O43 C45 56.4(13) . . . . ?
O42 Si3 O44 Cs4 -102.9(5) . . . . ?
O42 Si3 O44 C49 52.9(13) . . . . ?
O43 Si3 O41 U2 -30.9(13) . . . . ?
O43 Si3 O41 Cs4 -133.2(4) . . . . ?
O43 Si3 O42 C41 -153.0(15) . . . . ?
O43 Si3 O44 Cs4 142.3(4) . . . . ?
O43 Si3 O44 C49 -62.0(13) . . . . ?
O44 Si3 O41 U2 82.4(12) . . . . ?
O44 Si3 O41 Cs4 -19.8(4) . . . . ?
O44 Si3 O42 C41 95.0(16) . . . . ?
O44 Si3 O43 Cs2 -51.6(5) . . . . ?
O44 Si3 O43 C45 173.8(12) . . . . ?
O61 Si4 O62 C61 -28.9(15) . . . . ?
O61 Si4 O63 Cs2 10.1(6) . . . . ?
O61 Si4 O63 C65 -176.2(17) . . . . ?
O61 Si4 O64 Cs3 21.8(4) . . . . ?
O61 Si4 O64 C69 -94.7(12) . . . . ?
O62 Si4 O61 Cs1 -2.5(17) . . . . ?
O62 Si4 O61 Cs2 113.2(5) . . . . ?
O62 Si4 O61 Cs3 -148.3(4) . . . . ?
O62 Si4 O63 Cs2 -118.4(5) . . . . ?
O62 Si4 O63 C65 55.4(18) . . . . ?
O62 Si4 O64 Cs3 151.1(4) . . . . ?
O62 Si4 O64 C69 34.6(13) . . . . ?
O63 Si4 O61 Cs1 -125.5(14) . . . . ?
O63 Si4 O61 Cs2 -9.7(6) . . . . ?
O63 Si4 O61 Cs3 88.8(5) . . . . ?
O63 Si4 O62 C61 93.8(13) . . . . ?
O63 Si4 O64 Cs3 -94.9(4) . . . . ?
O63 Si4 O64 C69 148.6(12) . . . . ?
O64 Si4 O61 Cs1 120.1(14) . . . . ?
O64 Si4 O61 Cs2 -124.1(4) . . . . ?
O64 Si4 O61 Cs3 -25.6(5) . . . . ?
O64 Si4 O62 C61 -155.2(13) . . . . ?
O64 Si4 O63 Cs2 129.9(4) . . . . ?
O64 Si4 O63 C65 -56.3(18) . . . . ?
O81 U1 O5 Cs2 -121.8(3) . . . . ?
O81 U1 O5 Cs3 -8.9(4) . . . . ?
O81 U1 N2 U2 103.5(4) . . . . ?
O81 U1 N2 Cs4 -172.9(3) . . . . ?
O81 Si5 O82 Cs1 4.4(5) . . . . ?
O81 Si5 O82 Cs3 -62.8(4) . . . . ?
O81 Si5 O82 C82 -172.4(12) . . . . ?
O81 Si5 O83 Cs3 43.6(5) . . . . ?
O81 Si5 O83 C85 -87.9(13) . . . . ?
O81 Si5 O84 C89 -33.0(13) . . . . ?
O82 Si5 O81 Cs1 -4.0(5) . . . . ?
O82 Si5 O81 Cs3 71.5(4) . . . . ?
O82 Si5 O83 Cs3 -70.8(4) . . . . ?
O82 Si5 O83 C85 157.7(12) . . . . ?
O82 Si5 O84 C89 89.2(12) . . . . ?
O83 Si5 O81 Cs1 -116.7(5) . . . . ?
O83 Si5 O81 Cs3 -41.2(5) . . . . ?
O83 Si5 O82 Cs1 124.8(4) . . . . ?
O83 Si5 O82 Cs3 57.7(4) . . . . ?
O83 Si5 O82 C82 -51.9(13) . . . . ?
O83 Si5 O84 C89 -160.2(11) . . . . ?
O84 Si5 O81 Cs1 121.4(5) . . . . ?
O84 Si5 O81 Cs3 -163.1(5) . . . . ?
O84 Si5 O82 Cs1 -123.9(4) . . . . ?
O84 Si5 O82 Cs3 169.0(4) . . . . ?
O84 Si5 O82 C82 59.3(13) . . . . ?
O84 Si5 O83 Cs3 172.3(4) . . . . ?
O84 Si5 O83 C85 40.8(13) . . . . ?
O101 U1 O5 Cs2 94.8(3) . . . . ?
O101 U1 O5 Cs3 -152.2(5) . . . . ?
O101 U1 N2 U2 -112.3(4) . . . . ?
O101 U1 N2 Cs4 -28.7(3) . . . . ?
O101 Si6 O102 C101 41(3) . . . . ?
O101 Si6 O103 C105 49.1(19) . . . . ?
O101 Si6 O104 Cs4 -17.2(7) . . . . ?
O101 Si6 O104 C109 175.1(18) . . . . ?
O102 Si6 O101 U1 -74.6(16) . . . . ?
O102 Si6 O101 Cs4 136.0(7) . . . . ?
O102 Si6 O103 C105 172.7(17) . . . . ?
O102 Si6 O104 Cs4 -142.6(6) . . . . ?
O102 Si6 O104 C109 50(2) . . . . ?
O103 Si6 O101 U1 37.5(16) . . . . ?
O103 Si6 O101 Cs4 -111.9(8) . . . . ?
O103 Si6 O102 C101 -82(3) . . . . ?
O103 Si6 O104 Cs4 112.9(7) . . . . ?
O103 Si6 O104 C109 -55(2) . . . . ?
O104 Si6 O101 U1 167.5(13) . . . . ?
O104 Si6 O101 Cs4 18.1(7) . . . . ?
O104 Si6 O102 C101 161(3) . . . . ?
O104 Si6 O103 C105 -77.9(18) . . . . ?
N1 U1 O5 Cs2 -20.2(3) . . . . ?
N1 U1 O5 Cs3 92.8(5) . . . . ?
N1 U1 N2 U2 3.0(3) . . . . ?
N1 U1 N2 Cs4 86.5(3) . . . . ?
U3 U4 O6 Cs5 100.9(5) . . . . ?
U3 U4 O6 Cs7 -8.5(4) . . . . ?
U3 U4 N3 Cs8 80.2(4) . . . . ?
Cs5 U4 O6 Cs7 -109.4(5) . . . . ?
Cs5 U4 N3 U3 86.1(7) . . . . ?
Cs5 U4 N3 Cs8 166.3(4) . . . . ?
Cs5 Si8 O141 Cs6 109(3) . . . . ?
Cs5 Si8 O141 Cs7 -91.9(3) . . . . ?
Cs5 Si8 O142 C141 -109(2) . . . . ?
Cs5 Si8 O143 C145 -124.8(15) . . . . ?
Cs5 Si8 O144 Cs7 75.8(2) . . . . ?
Cs5 Si8 O144 C149 -126.2(15) . . . . ?
Cs5 Si9 O161 U4 113(3) . . . . ?
Cs5 Si9 O161 Cs6 -79.2(2) . . . . ?
Cs5 Si9 O162 C161 -120.9(12) . . . . ?
Cs5 Si9 O163 Cs6 63.3(3) . . . . ?
Cs5 Si9 O163 C165 -112.4(12) . . . . ?
Cs5 Si9 O164 C169 -125.7(13) . . . . ?
Cs5 O143 C145 C146 -79.6(17) . . . . ?
Cs5 O143 C145 C147 164.4(14) . . . . ?
Cs5 O143 C145 C148 39(2) . . . . ?
Cs5 O144 C149 C150 177.9(12) . . . . ?
Cs5 O144 C149 C151 -57(2) . . . . ?
Cs5 O144 C149 C152 63.2(17) . . . . ?
Cs5 O164 C169 C170 44.0(13) . . . . ?
Cs5 O164 C169 C171 -74.5(13) . . . . ?
Cs5 O164 C169 C172 163.4(8) . . . . ?
Cs6 U4 O6 Cs5 47.4(4) . . . . ?
Cs6 U4 O6 Cs7 -62.0(2) . . . . ?
Cs6 U4 N3 U3 48.9(4) . . . . ?
Cs6 U4 N3 Cs8 129.16(17) . . . . ?
Cs6 Si9 O161 U4 -168(3) . . . . ?
Cs6 Si9 O161 Cs5 79.2(2) . . . . ?
Cs6 Si9 O162 C161 30.5(14) . . . . ?
Cs6 Si9 O163 C165 -175.7(14) . . . . ?
Cs6 Si9 O164 Cs5 -26.1(4) . . . . ?
Cs6 Si9 O164 C169 -151.8(11) . . . . ?
Cs6 Si12 O221 U3 -125.9(15) . . . . ?
Cs6 Si12 O222 C221 150.0(17) . . . . ?
Cs6 Si12 O223 C225 167.4(14) . . . . ?
Cs6 Si12 O224 C229 -27.2(14) . . . . ?
Cs6 O163 C165 C166 28.2(17) . . . . ?
Cs6 O163 C165 C167 -93.9(15) . . . . ?
Cs6 O163 C165 C168 149.3(12) . . . . ?
Cs6 O223 C225 C226 80.5(14) . . . . ?
Cs6 O223 C225 C227 -156.1(12) . . . . ?
Cs6 O223 C225 C228 -37.0(17) . . . . ?
Cs7 U4 O6 Cs5 109.4(5) . . . . ?
Cs7 U4 N3 U3 -14.2(6) . . . . ?
Cs7 U4 N3 Cs8 66.1(3) . . . . ?
Cs7 Si8 O141 Cs5 91.9(3) . . . . ?
Cs7 Si8 O141 Cs6 -159(3) . . . . ?
Cs7 Si8 O142 C141 35.5(18) . . . . ?
Cs7 Si8 O143 Cs5 -24.8(7) . . . . ?
Cs7 Si8 O143 C145 -149.6(12) . . . . ?
Cs7 Si8 O144 Cs5 -75.8(2) . . . . ?
Cs7 Si8 O144 C149 158.0(16) . . . . ?
Cs7 Si10 O181 U3 1.5(10) . . . . ?
Cs7 Si10 O181 Cs8 -88.11(18) . . . . ?
Cs7 Si10 O182 Cs8 104.0(4) . . . . ?
Cs7 Si10 O182 C181 -101.7(13) . . . . ?
Cs7 Si10 O183 C185 -178.1(12) . . . . ?
Cs7 Si10 O184 C189 -143.8(15) . . . . ?
Cs7 O144 C149 C150 73.7(17) . . . . ?
Cs7 O144 C149 C151 -161.7(15) . . . . ?
Cs7 O144 C149 C152 -41.1(18) . . . . ?
Cs7 O184 C189 C190 -179.9(15) . . . . ?
Cs7 O184 C189 C191 55.0(15) . . . . ?
Cs7 O184 C189 C192 -58.6(15) . . . . ?
Cs8 U4 O6 Cs5 173.8(3) . . . . ?
Cs8 U4 O6 Cs7 64.4(3) . . . . ?
Cs8 U4 N3 U3 -80.2(4) . . . . ?
Cs8 Si7 O121 U4 168.7(18) . . . . ?
Cs8 Si7 O122 C121 -19.3(17) . . . . ?
Cs8 Si7 O123 C125 109.4(17) . . . . ?
Cs8 Si7 O124 C129 -178.6(16) . . . . ?
Cs8 Si10 O181 U3 89.6(11) . . . . ?
Cs8 Si10 O182 C181 154.3(15) . . . . ?
Cs8 Si10 O183 C185 35.3(17) . . . . ?
Cs8 Si10 O184 Cs7 -2.5(7) . . . . ?
Cs8 Si10 O184 C189 -146.3(12) . . . . ?
Cs8 Si11 O201 U3 -41(3) . . . . ?
Cs8 Si11 O202 C201 -70(3) . . . . ?
Cs8 Si11 O203 C205 149(2) . . . . ?
Cs8 Si11 O204 C209 124(2) . . . . ?
Cs8 O124 C129 C130 -21(2) . . . . ?
Cs8 O124 C129 C131 -144.3(13) . . . . ?
Cs8 O124 C129 C132 99.0(18) . . . . ?
Cs8 O182 C181 C182 169.5(15) . . . . ?
Cs8 O182 C181 C183 42(2) . . . . ?
Cs8 O182 C181 C184 -80.2(16) . . . . ?
Cs8 O203 C205 C206 -57(2) . . . . ?
Cs8 O203 C205 C207 168.6(13) . . . . ?
Cs8 O203 C205 C208 49.7(17) . . . . ?
Si7 O122 C121 C122 34(2) . . . . ?
Si7 O122 C121 C123 -81(2) . . . . ?
Si7 O122 C121 C124 160.2(15) . . . . ?
Si7 O123 C125 C126 27(2) . . . . ?
Si7 O123 C125 C127 149.8(16) . . . . ?
Si7 O123 C125 C128 -95(2) . . . . ?
Si7 O124 C129 C130 157.7(15) . . . . ?
Si7 O124 C129 C131 34(2) . . . . ?
Si7 O124 C129 C132 -83(2) . . . . ?
Si8 O142 C141 C142 82.3(18) . . . . ?
Si8 O142 C141 C143 -36(3) . . . . ?
Si8 O142 C141 C144 -161.2(14) . . . . ?
Si8 O143 C145 C146 34(2) . . . . ?
Si8 O143 C145 C147 -82(2) . . . . ?
Si8 O143 C145 C148 152.7(16) . . . . ?
Si8 O144 C149 C150 -81(2) . . . . ?
Si8 O144 C149 C151 44(3) . . . . ?
Si8 O144 C149 C152 164.7(12) . . . . ?
Si9 O162 C161 C162 -37.5(18) . . . . ?
Si9 O162 C161 C163 85.3(16) . . . . ?
Si9 O162 C161 C164 -157.2(11) . . . . ?
Si9 O163 C165 C166 -156.7(13) . . . . ?
Si9 O163 C165 C167 81.3(17) . . . . ?
Si9 O163 C165 C168 -36(2) . . . . ?
Si9 O164 C169 C170 162.6(11) . . . . ?
Si9 O164 C169 C171 44.0(19) . . . . ?
Si9 O164 C169 C172 -78.0(14) . . . . ?
Si10 O182 C181 C182 18(3) . . . . ?
Si10 O182 C181 C183 -109.0(18) . . . . ?
Si10 O182 C181 C184 128.8(17) . . . . ?
Si10 O183 C185 C186 83(2) . . . . ?
Si10 O183 C185 C187 -35(2) . . . . ?
Si10 O183 C185 C188 -155.2(15) . . . . ?
Si10 O184 C189 C190 -36(2) . . . . ?
Si10 O184 C189 C191 -160.7(13) . . . . ?
Si10 O184 C189 C192 85.7(18) . . . . ?
Si11 O202 C201 C202 169(2) . . . . ?
Si11 O202 C201 C203 50(4) . . . . ?
Si11 O202 C201 C204 -67(4) . . . . ?
Si11 O203 C205 C206 154.8(18) . . . . ?
Si11 O203 C205 C207 21(3) . . . . ?
Si11 O203 C205 C208 -98(2) . . . . ?
Si11 O204 C209 C210 105(2) . . . . ?
Si11 O204 C209 C211 -22(4) . . . . ?
Si11 O204 C209 C212 -145(2) . . . . ?
Si12 O222 C221 C222 59(2) . . . . ?
Si12 O222 C221 C223 -55(3) . . . . ?
Si12 O222 C221 C224 -176.8(15) . . . . ?
Si12 O223 C225 C226 -85.5(16) . . . . ?
Si12 O223 C225 C227 38(2) . . . . ?
Si12 O223 C225 C228 157.0(12) . . . . ?
Si12 O224 C229 C230 166.2(12) . . . . ?
Si12 O224 C229 C231 47.1(19) . . . . ?
Si12 O224 C229 C232 -74.9(17) . . . . ?
O121 U4 O6 Cs5 -148.4(5) . . . . ?
O121 U4 O6 Cs7 102.2(3) . . . . ?
O121 U4 N3 U3 -114.3(4) . . . . ?
O121 U4 N3 Cs8 -34.1(3) . . . . ?
O121 Si7 O122 C121 39.3(17) . . . . ?
O121 Si7 O123 C125 46(2) . . . . ?
O121 Si7 O124 Cs8 -9.7(6) . . . . ?
O121 Si7 O124 C129 171.6(14) . . . . ?
O122 Si7 O121 U4 56.6(17) . . . . ?
O122 Si7 O121 Cs8 -112.1(6) . . . . ?
O122 Si7 O123 C125 -80.0(18) . . . . ?
O122 Si7 O124 Cs8 113.7(6) . . . . ?
O122 Si7 O124 C129 -65.0(16) . . . . ?
O123 Si7 O121 U4 -65.0(18) . . . . ?
O123 Si7 O121 Cs8 126.3(7) . . . . ?
O123 Si7 O122 C121 168.5(15) . . . . ?
O123 Si7 O124 Cs8 -135.2(5) . . . . ?
O123 Si7 O124 C129 46.2(16) . . . . ?
O124 Si7 O121 U4 178.8(14) . . . . ?
O124 Si7 O121 Cs8 10.1(6) . . . . ?
O124 Si7 O122 C121 -80.8(16) . . . . ?
O124 Si7 O123 C125 163.9(17) . . . . ?
O141 Si8 O142 C141 -26.5(19) . . . . ?
O141 Si8 O143 Cs5 37.1(6) . . . . ?
O141 Si8 O143 C145 -87.7(15) . . . . ?
O141 Si8 O144 Cs5 -56.6(4) . . . . ?
O141 Si8 O144 Cs7 19.3(5) . . . . ?
O141 Si8 O144 C149 177.3(14) . . . . ?
O142 Si8 O141 Cs5 -163.3(5) . . . . ?
O142 Si8 O141 Cs6 -54(3) . . . . ?
O142 Si8 O141 Cs7 104.8(6) . . . . ?
O142 Si8 O143 Cs5 168.6(5) . . . . ?
O142 Si8 O143 C145 43.7(15) . . . . ?
O142 Si8 O144 Cs5 173.9(4) . . . . ?
O142 Si8 O144 Cs7 -110.3(5) . . . . ?
O142 Si8 O144 C149 47.7(16) . . . . ?
O143 Si8 O141 Cs5 -39.0(6) . . . . ?
O143 Si8 O141 Cs6 70(3) . . . . ?
O143 Si8 O141 Cs7 -130.9(5) . . . . ?
O143 Si8 O142 C141 -154.9(17) . . . . ?
O143 Si8 O144 Cs5 62.6(4) . . . . ?
O143 Si8 O144 Cs7 138.5(4) . . . . ?
O143 Si8 O144 C149 -63.5(15) . . . . ?
O144 Si8 O141 Cs5 72.4(5) . . . . ?
O144 Si8 O141 Cs6 -178(2) . . . . ?
O144 Si8 O141 Cs7 -19.5(6) . . . . ?
O144 Si8 O142 C141 95.6(17) . . . . ?
O144 Si8 O143 Cs5 -76.3(4) . . . . ?
O144 Si8 O143 C145 158.9(14) . . . . ?
O161 U4 O6 Cs5 -7.5(4) . . . . ?
O161 U4 O6 Cs7 -117.0(3) . . . . ?
O161 U4 N3 U3 104.0(4) . . . . ?
O161 U4 N3 Cs8 -175.7(3) . . . . ?
O161 Si9 O162 C161 -36.0(14) . . . . ?
O161 Si9 O163 Cs6 1.8(5) . . . . ?
O161 Si9 O163 C165 -173.9(12) . . . . ?
O161 Si9 O164 Cs5 36.9(5) . . . . ?
O161 Si9 O164 C169 -88.8(13) . . . . ?
O162 Si9 O161 U4 -43(3) . . . . ?
O162 Si9 O161 Cs5 -156.6(4) . . . . ?
O162 Si9 O161 Cs6 124.2(4) . . . . ?
O162 Si9 O163 Cs6 -126.4(4) . . . . ?
O162 Si9 O163 C165 57.8(13) . . . . ?
O162 Si9 O164 Cs5 164.3(4) . . . . ?
O162 Si9 O164 C169 38.7(13) . . . . ?
O163 Si9 O161 U4 -169(3) . . . . ?
O163 Si9 O161 Cs5 77.5(4) . . . . ?
O163 Si9 O161 Cs6 -1.7(5) . . . . ?
O163 Si9 O162 C161 87.2(13) . . . . ?
O163 Si9 O164 Cs5 -78.0(4) . . . . ?
O163 Si9 O164 C169 156.3(12) . . . . ?
O164 Si9 O161 U4 78(3) . . . . ?
O164 Si9 O161 Cs5 -35.2(5) . . . . ?
O164 Si9 O161 Cs6 -114.4(4) . . . . ?
O164 Si9 O162 C161 -161.4(12) . . . . ?
O164 Si9 O163 Cs6 121.0(4) . . . . ?
O164 Si9 O163 C165 -54.8(13) . . . . ?
O181 Si10 O182 Cs8 18.5(5) . . . . ?
O181 Si10 O182 C181 172.8(13) . . . . ?
O181 Si10 O183 C185 -28.0(18) . . . . ?
O181 Si10 O184 Cs7 66.9(6) . . . . ?
O181 Si10 O184 C189 -76.9(15) . . . . ?
O182 Si10 O181 U3 72.3(11) . . . . ?
O182 Si10 O181 Cs8 -17.3(5) . . . . ?
O182 Si10 O183 C185 92.2(17) . . . . ?
O182 Si10 O184 Cs7 -49.9(6) . . . . ?
O182 Si10 O184 C189 166.3(14) . . . . ?
O183 Si10 O181 U3 -165.3(9) . . . . ?
O183 Si10 O181 Cs8 105.1(5) . . . . ?
O183 Si10 O182 Cs8 -105.1(5) . . . . ?
O183 Si10 O182 C181 49.2(14) . . . . ?
O183 Si10 O184 Cs7 -166.8(5) . . . . ?
O183 Si10 O184 C189 49.4(15) . . . . ?
O184 Si10 O181 U3 -42.5(13) . . . . ?
O184 Si10 O181 Cs8 -132.1(5) . . . . ?
O184 Si10 O182 Cs8 141.5(4) . . . . ?
O184 Si10 O182 C181 -64.1(14) . . . . ?
O184 Si10 O183 C185 -156.1(16) . . . . ?
O201 Si11 O202 C201 15(3) . . . . ?
O201 Si11 O203 Cs8 28.3(7) . . . . ?
O201 Si11 O203 C205 177.8(17) . . . . ?
O201 Si11 O204 C209 58(3) . . . . ?
O202 Si11 O201 U3 170(3) . . . . ?
O202 Si11 O201 Cs8 -148.7(8) . . . . ?
O202 Si11 O203 Cs8 157.5(7) . . . . ?
O202 Si11 O203 C205 -53(2) . . . . ?
O202 Si11 O204 C209 -70(2) . . . . ?
O203 Si11 O201 U3 -65(3) . . . . ?
O203 Si11 O201 Cs8 -23.7(6) . . . . ?
O203 Si11 O202 C201 -108(3) . . . . ?
O203 Si11 O204 C209 175(2) . . . . ?
O204 Si11 O201 U3 50(3) . . . . ?
O204 Si11 O201 Cs8 91.6(7) . . . . ?
O204 Si11 O202 C201 142(3) . . . . ?
O204 Si11 O203 Cs8 -93.9(7) . . . . ?
O204 Si11 O203 C205 55.6(19) . . . . ?
O221 Si12 O222 C221 81.1(19) . . . . ?
O221 Si12 O223 Cs6 -6.2(6) . . . . ?
O221 Si12 O223 C225 161.1(12) . . . . ?
O221 Si12 O224 C229 39.2(14) . . . . ?
O222 Si12 O221 U3 -2.4(16) . . . . ?
O222 Si12 O221 Cs6 123.5(5) . . . . ?
O222 Si12 O223 Cs6 -129.7(5) . . . . ?
O222 Si12 O223 C225 37.6(13) . . . . ?
O222 Si12 O224 C229 166.5(13) . . . . ?
O223 Si12 O221 U3 -120.4(13) . . . . ?
O223 Si12 O221 Cs6 5.5(5) . . . . ?
O223 Si12 O222 C221 -161.0(17) . . . . ?
O223 Si12 O224 C229 -79.2(14) . . . . ?
O224 Si12 O221 U3 119.8(14) . . . . ?
O224 Si12 O221 Cs6 -114.3(5) . . . . ?
O224 Si12 O222 C221 -45.3(19) . . . . ?
O224 Si12 O223 Cs6 116.6(5) . . . . ?
O224 Si12 O223 C225 -76.0(13) . . . . ?
N4 U4 O6 Cs5 94.8(5) . . . . ?
N4 U4 O6 Cs7 -14.6(3) . . . . ?
N4 U4 N3 U3 2.8(4) . . . . ?
N4 U4 N3 Cs8 83.0(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 200 electrons were 
found in a volume of 1836Å³ in 6 voids per unit cell. 
This is consistent with the presence of 
1[C7H8] per Asymmetric Unit 
which account for 200 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.079 -0.101 0.153 712.5 99.9 '2 C7H8'
2 -0.079 0.101 0.847 712.5 91.6 '2 C7H8'
3 0.149 0.331 0.560 125.4 0.0 ?
4 0.000 0.500 0.500 23.4 0.0 ?
5 0.000 0.500 0.000 11.7 0.0 ?
6 -0.149 0.669 0.440 125.4 0.0 ?
7 0.188 0.927 0.523 38.4 0.0 ?
8 0.431 0.612 0.725 7.3 0.5 ?
9 0.500 0.500 1.000 46.3 0.0 ?
10 0.500 0.500 0.500 14.5 0.0 ?
11 0.500 0.000 0.000 16.9 0.0 ?
12 0.569 0.388 0.275 7.3 0.0 ?
13 0.812 0.073 0.477 38.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-10-01
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.888
_oxdiff_exptl_absorpt_empirical_full_min 0.451
####################################################################### 
# 
# 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_nj141_sq
_database_code_depnum_ccdc_archive 'CCDC 2154522'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2022-02-24 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_audit_creation_date             2022-01-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H162 N2 O25 Rb2 Si6 U2'
_chemical_formula_sum            'C72 H162 N2 O25 Rb2 Si6 U2'
_chemical_formula_weight         2271.57
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C79 H180 N2 O25 Rb2 Si6 U2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Rb Rb -0.4688 1.6079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.0149(3)
_cell_length_b                   17.5229(3)
_cell_length_c                   24.7263(6)
_cell_angle_alpha                83.4471(18)
_cell_angle_beta                 83.4537(19)
_cell_angle_gamma                70.099(2)
_cell_volume                     5654.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31255
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      76.2870
_cell_measurement_theta_min      4.1290
_shelx_estimated_absorpt_T_max   0.665
_shelx_estimated_absorpt_T_min   0.239
_exptl_absorpt_coefficient_mu    10.115
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.323
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2300
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0276
0 -1 -1 0.0164
1 0 0 0.0416
-1 0 0 0.0475
0 -2 1 0.0631
1 1 -1 0.0710
-2 1 -2 0.0418
1 -2 2 0.0498

_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.044
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0005 1.0011 0.9996 0.0852 0.0675 -0.0024
0.0005 -1.0011 -0.9996 -0.0852 -0.0675 0.0024
1.0010 -0.0001 0.0015 -0.0761 0.0359 0.0819
-1.0010 0.0001 -0.0015 0.0761 -0.0359 -0.0819
0.0016 -1.9997 0.9994 -0.1777 0.0256 -0.0940
1.0001 0.9993 -0.9980 0.0140 -0.0036 0.1453
-2.0032 0.9987 -2.0020 0.2446 -0.1649 -0.0674
1.0029 -1.9989 2.0004 -0.2562 0.1150 -0.0450

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            143257
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.005
_diffrn_reflns_theta_min         3.365
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  28.00   1.00    2.50    --   38.00  91.00  53.13   28
  2  ω    -92.00  -2.00   1.00    2.50    --  -42.88 125.00 -60.00   90
  3  ω   -116.00 -61.00   1.00    2.50    --  -42.88 -57.00 -90.00   55
  4  ω   -116.00 -21.00   1.00    2.50    --  -42.88 -37.00 -60.00   95
  5  ω    -41.00 -15.00   1.00    2.50    --  -42.88 -57.00 -90.00   26
  6  ω   -113.00 -15.00   1.00    2.50    --  -42.88 -57.00 150.00   98
  7  ω   -117.00 -19.00   1.00    2.50    --  -42.88 -37.00  30.00   98
  8  ω     24.00  99.00   1.00    2.50    --   42.88-125.00-180.00   75
  9  ω     11.00  36.00   1.00    2.50    --   46.00  84.00-175.43   25
 10  ω     17.00  42.00   1.00    2.50    --   50.00  80.00  32.62   25
 11  ω     17.00  42.00   1.00    2.50    --   50.00  80.00 -84.85   25
 12  ω     16.00  41.00   1.00    2.50    --   50.00  81.00-147.96   25
 13  ω     17.00  42.00   1.00    2.50    --   50.00  79.00 120.41   25
 14  ω     17.00  42.00   1.00    2.50    --   50.00  79.00 -26.06   25
 15  ω     33.00  60.00   1.00    2.50    --   66.00  77.00 -23.21   27
 16  ω     37.00  63.00   1.00    2.50    --   70.00  77.00  40.82   26
 17  ω     37.00  63.00   1.00    2.50    --   70.00  77.00 153.04   26
 18  ω     78.00 146.00   1.00    2.50    --   70.00  76.00-144.72   68
 19  ω     38.00  85.00   1.00    2.50    --   70.00  76.00 118.57   47
 20  ω     98.00 125.00   1.00    2.50    --   70.00  76.00 118.57   27
 21  ω     38.00  64.00   1.00    2.50    --   70.00  75.00 -75.01   26
 22  ω     38.00  65.00   1.00    2.50    --   70.00  77.00  96.42   27
 23  ω     38.00  70.00   1.00    2.50    --   70.00  76.00-144.72   32
 24  ω     38.00  65.00   1.00    2.50    --   70.00  76.00  72.57   27
 25  ω     37.00  63.00   1.00    2.50    --   70.00  77.00  13.78   26
 26  ω    105.00 150.00   1.00    2.50    --   74.00  77.00 -64.97   45
 27  ω     44.00  70.00   1.00    2.50    --   74.00  72.00 -11.49   26
 28  ω     41.00  72.00   1.00    2.50    --   74.00  77.00 -64.97   31
 29  ω     41.00  68.00   1.00    2.50    --   74.00  77.00 171.37   27
 30  ω     46.00  77.00   1.00   10.00    --   78.00  76.00-124.94   31
 31  ω     52.00  77.00   1.00   10.00    --   82.00  69.00-172.44   25
 32  ω    114.00 156.00   1.00   10.00    --   86.00  67.00  -1.63   42
 33  ω     56.00  82.00   1.00   10.00    --   86.00  67.00  -1.63   26
 34  ω     55.00  82.00   1.00   10.00    --   86.00  71.00 -78.87   27
 35  ω     57.00  83.00   1.00   10.00    --   86.00  59.00  69.36   26
 36  ω    118.00 163.00   1.00   10.00    --   90.00  65.00  37.97   45
 37  ω     60.00  86.00   1.00   10.00    --   90.00  65.00  37.97   26
 38  ω     59.00  89.00   1.00   10.00    --   90.00  72.00-155.88   30
 39  ω     64.00  92.00   1.00   10.00    --   94.00  72.00  95.01   28
 40  ω     65.00  91.00   1.00   10.00    --   98.00  77.00  61.80   26
 41  ω     73.00  99.00   1.00   10.00    --   98.00  54.00 138.70   26
 42  ω    119.00 173.00   1.00   10.00    --  102.00  68.00 -74.84   54
 43  ω     72.00 110.00   1.00   10.00    --  102.00  68.00 -74.84   38
 44  ω     75.00 101.00   1.00   10.00    --  106.00  69.00 157.14   26
 45  ω    105.00 176.00   1.00   10.00    --  106.00  72.00 -10.78   71
 46  ω     75.00 102.00   1.00   10.00    --  106.00  72.00 -10.78   27
 47  ω    128.00 178.00   1.00   10.00    --  112.00 111.00  60.00   50
 48  ω     54.00 113.00   1.00   10.00    --  112.00-111.00  90.00   59
 49  ω     82.00 170.00   1.00   10.00    --  112.00  67.00  63.39   88
 50  ω     79.00 121.00   1.00   10.00    --  112.00  77.00  30.00   42
 51  ω     80.00 144.00   1.00   10.00    --  112.00  77.00-169.54   64
 52  ω     84.00 155.00   1.00   10.00    --  112.00  61.00 -90.00   71
 53  ω    114.00 178.00   1.00   10.00    --  112.00  77.00 150.00   64
 54  ω     79.00 108.00   1.00   10.00    --  112.00  77.00 150.00   29
 55  ω     79.00 177.00   1.00   10.00    --  112.00  77.00   0.00   98
 56  ω    123.00 174.00   1.00   10.00    --  112.00  77.00 -30.00   51
 57  ω     80.00 120.00   1.00   10.00    --  112.00  77.00 -30.00   40
 58  ω    125.00 152.00   1.00   10.00    --  112.00  77.00  30.00   27
 59  ω     51.00 113.00   1.00   10.00    --  112.00-111.00-180.00   62
 60  ω     83.00 153.00   1.00   10.00    --  112.00  61.00 -60.00   70
 61  ω     79.00 177.00   1.00   10.00    --  112.00  77.00  90.00   98
 62  ω     79.00 105.00   1.00   10.00    --  112.00  77.00-150.00   26
 63  ω     79.00 163.00   1.00   10.00    --  112.00  77.00 120.00   84
 64  ω     48.00  90.00   1.00   10.00    --  112.00-111.00  60.00   42
 65  ω     83.00 121.00   1.00   10.00    --  112.00  61.00-120.00   38
 66  ω     79.00 105.00   1.00   10.00    --  112.00  77.00-180.00   26
 67  ω     82.00 113.00   1.00   10.00    --  112.00-111.00-120.00   31
 68  ω    127.00 178.00   1.00   10.00    --  112.00  61.00  30.00   51
 69  ω     83.00 113.00   1.00   10.00    --  112.00  61.00  30.00   30
 70  ω    144.00 172.00   1.00   10.00    --  112.00  77.00 -90.00   28
 71  ω    135.00 178.00   1.00   10.00    --  112.00  77.00 -60.00   43
 72  ω     79.00 105.00   1.00   10.00    --  112.00  77.00 -90.00   26
 73  ω     79.00 105.00   1.00   10.00    --  112.00  77.00 -60.00   26
 74  ω     83.00 138.00   1.00   10.00    --  112.00  61.00 -30.00   55
 75  ω    103.00 173.00   1.00   10.00    --  112.00 111.00-150.00   70
 76  ω     84.00 124.00   1.00   10.00    --  112.00  61.00  90.00   40
 77  ω     83.00 137.00   1.00   10.00    --  112.00  61.00 150.00   54
 78  ω     37.00  62.00   1.00   10.00    --  112.00-111.00-120.00   25
 79  ω     38.00 113.00   1.00   10.00    --  112.00-111.00 -60.00   75
 80  ω    127.00 173.00   1.00   10.00    --  112.00  77.00-120.00   46
 81  ω    147.00 177.00   1.00   10.00    --  112.00  77.00-180.00   30
 82  ω     55.00 107.00   1.00   10.00    --  112.00-111.00   0.00   52
 83  ω     79.00 105.00   1.00   10.00    --  112.00  77.00-120.00   26
 84  ω     54.00 128.00   1.00   10.00    --  112.00 -61.00 150.00   74
 85  ω     38.00 113.00   1.00   10.00    --  112.00-111.00  30.00   75
 86  ω     85.00 159.00   1.00   10.00    --  112.00  61.00-180.00   74
 87  ω    122.00 159.00   1.00   10.00    --  112.00  77.00-150.00   37
 88  ω     55.00 109.00   1.00   10.00    --  112.00-111.00 150.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0759829000
_diffrn_orient_matrix_UB_12      0.0875690000
_diffrn_orient_matrix_UB_13      -0.0024786000
_diffrn_orient_matrix_UB_21      0.0358026000
_diffrn_orient_matrix_UB_22      0.0139899000
_diffrn_orient_matrix_UB_23      0.0535344000
_diffrn_orient_matrix_UB_31      0.0818559000
_diffrn_orient_matrix_UB_32      0.0305867000
_diffrn_orient_matrix_UB_33      -0.0329685000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.931
_reflns_Friedel_fraction_max     0.885
_reflns_number_gt                36591
_reflns_number_total             44789
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         1.934
_refine_diff_density_min         -2.644
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.038(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2116
_refine_ls_number_reflns         44789
_refine_ls_number_restraints     3288
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0781P)²+11.6511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1592
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.038(5)
 -0.038(5)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C46-C45 = C48-C45 = C47-C45
 1.54 with sigma of 0.02
 C65-C66 = C65-C67 = C65-C68
 1.54 with sigma of 0.02
 C101-C102 = C101-C103 = C101-C104
 1.54 with sigma of 0.02
 C105-C106 = C105-C107 = C105-C108
 1.54 with sigma of 0.02
 C125-C126 = C125-C127 = C125-C128
 1.54 with sigma of 0.02
 C181-C182 = C181-C183 = C181-C184
 1.54 with sigma of 0.02
 N1A-N2A = N1B-N2B = N4A-N3A = N4B-N3B
 1.4 with sigma of 0.01
 C46-C48 \\sim C48-C47 \\sim C47-C46
 with sigma of 0.02
 C66-C67 \\sim C66-C68 \\sim C67-C68
 with sigma of 0.02
 C102-C103 \\sim C102-C104 \\sim C103-C104
 with sigma of 0.02
 C106-C107 \\sim C106-C108 \\sim C107-C108
 with sigma of 0.02
 C126-C127 \\sim C126-C128 \\sim C127-C128
 with sigma of 0.02
 C182-C183 \\sim C182-C184 \\sim C183-C184
 with sigma of 0.02
 U1-O1A \\sim U2-O1A \\sim U1-O1B \\sim U2-O1B \\sim U3-O2A \\sim U4-O2A \\sim
U3-O2B \\sim U4-O2B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N1A \\sim N1B \\sim N2A \\sim N2B \\sim N3A \\sim N3B \\sim N4A \\sim N4B \\sim
O1A \\sim O1B \\sim O2A \\sim O2B \\sim C1 \\sim C3 \\sim C4 \\sim C5 \\sim C6
\\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C21 \\sim C22
\\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30
\\sim C31 \\sim C32 \\sim C37 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45
\\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C61
\\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69
\\sim C70 \\sim C71 \\sim C72 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85
\\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim
C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim
C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112 \\sim C121 \\sim C122 \\sim
C123 \\sim C124 \\sim C125 \\sim C126 \\sim C127 \\sim C128 \\sim C129 \\sim
C130 \\sim C131 \\sim C132 \\sim C141 \\sim C142 \\sim C143 \\sim C144 \\sim
C145 \\sim C146 \\sim C147 \\sim C148 \\sim C149 \\sim C150 \\sim C151 \\sim
C152 \\sim C161 \\sim C162 \\sim C163 \\sim C164 \\sim C165 \\sim C166 \\sim
C167 \\sim C168 \\sim C169 \\sim C170 \\sim C171 \\sim C172 \\sim C181 \\sim
C182 \\sim C183 \\sim C184 \\sim C185 \\sim C186 \\sim C187 \\sim C188 \\sim
C189 \\sim C190 \\sim C191 \\sim C192 \\sim C201 \\sim C202 \\sim C203 \\sim
C204 \\sim C205 \\sim C206 \\sim C207 \\sim C208 \\sim C209 \\sim C210 \\sim
C211 \\sim C212 \\sim C221 \\sim C222 \\sim C223 \\sim C224 \\sim C225 \\sim
C226 \\sim C227 \\sim C228 \\sim C229 \\sim C230 \\sim C231 \\sim C232: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O1B)=Sof(N1B)=Sof(N2B)=1-FVAR(1)
 Sof(O1A)=Sof(N1A)=Sof(N2A)=FVAR(1)
 Sof(O2B)=Sof(N3B)=Sof(N4B)=1-FVAR(2)
 Sof(O2A)=Sof(N3A)=Sof(N4A)=FVAR(2)
 Fixed X: U1(0.26208) U2(0.278) U3(0.654941) U4(0.697821)
 Fixed Y: U1(0.546659) U2(0.365911) U3(-0.028931) U4(-0.19509)
 Fixed Z: U1(0.70868) U2(0.781281) U3(1.279889) U4(1.209149)
7.a Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C37(H37A,H37B,H37C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,
 H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C82(H82A,H82B,H82C), C83(H83A,
 H83B,H83C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C),
 C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,
 H92C), C102(H10D,H10E,H10F), C103(H10G,H10H,H10I), C104(H10J,H10K,H10L),
 C106(H10M,H10N,H10O), C107(H10P,H10Q,H10R), C108(H10S,H10T,H10U), C110(H11D,
 H11E,H11F), C111(H11G,H11H,H11I), C112(H11J,H11K,H11L), C122(H12D,H12E,H12F),
 C123(H12G,H12H,H12I), C124(H12J,H12K,H12L), C126(H12M,H12N,H12O), C127(H12P,
 H12Q,H12R), C128(H12S,H12T,H12U), C130(H13A,H13B,H13C), C131(H13D,H13E,H13F),
 C132(H13G,H13H,H13I), C142(H14A,H14B,H14C), C143(H14D,H14E,H14F), C144(H14G,
 H14H,H14I), C146(H14J,H14K,H14L), C147(H14M,H14N,H14O), C148(H14P,H14Q,H14R),
 C150(H15A,H15B,H15C), C151(H15D,H15E,H15F), C152(H15G,H15H,H15I), C162(H16A,
 H16B,H16C), C163(H16D,H16E,H16F), C164(H16G,H16H,H16I), C166(H16J,H16K,H16L),
 C167(H16M,H16N,H16O), C168(H16P,H16Q,H16R), C170(H17A,H17B,H17C), C171(H17D,
 H17E,H17F), C172(H17G,H17H,H17I), C182(H18A,H18B,H18C), C183(H18D,H18E,H18F),
 C184(H18G,H18H,H18I), C186(H18J,H18K,H18L), C187(H18M,H18N,H18O), C188(H18P,
 H18Q,H18R), C190(H19A,H19B,H19C), C191(H19D,H19E,H19F), C192(H19G,H19H,H19I),
 C202(H20A,H20B,H20C), C203(H20D,H20E,H20F), C204(H20G,H20H,H20I), C206(H20J,
 H20K,H20L), C207(H20M,H20N,H20O), C208(H20P,H20Q,H20R), C210(H21A,H21B,H21C),
 C211(H21D,H21E,H21F), C212(H21G,H21H,H21I), C222(H22D,H22E,H22F), C223(H22G,
 H22H,H22I), C224(H22J,H22K,H22L), C226(H22M,H22N,H22O), C227(H22P,H22Q,H22R),
 C228(H22S,H22T,H22U), C230(H23D,H23E,H23F), C231(H23G,H23H,H23I), C232(H23J,
 H23K,H23L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.262080 0.546659 0.708680 0.03904(13) Uani 1 1 d D . . . .
U2 U 0.278000 0.365911 0.781281 0.04393(15) Uani 1 1 d D . . . .
Rb1 Rb 0.25119(15) 0.73716(10) 0.61921(8) 0.0498(4) Uani 1 1 d . . . . .
Rb2 Rb 0.29489(17) 0.16605(10) 0.85969(8) 0.0542(5) Uani 1 1 d . . . . .
Si1 Si 0.2592(5) 0.5613(3) 0.5546(2) 0.0508(12) Uani 1 1 d . . . . .
Si2 Si 0.0388(4) 0.7439(3) 0.7176(2) 0.0481(11) Uani 1 1 d . . . . .
Si3 Si 0.4558(4) 0.6556(3) 0.7066(2) 0.0530(12) Uani 1 1 d . . . . .
Si4 Si 0.2051(5) 0.3464(3) 0.9334(2) 0.0555(13) Uani 1 1 d . . . . .
Si5 Si 0.5246(5) 0.1882(3) 0.7957(2) 0.0565(13) Uani 1 1 d . . . . .
Si6 Si 0.1267(5) 0.2355(3) 0.7483(2) 0.0563(13) Uani 1 1 d . . . . .
O1 O 0.2611(11) 0.5653(7) 0.6183(5) 0.052(3) Uani 1 1 d . . . . .
O1A O 0.3427(17) 0.4169(8) 0.7101(8) 0.068(5) Uani 0.683(19) 1 d D U P A 1
O1B O 0.347(3) 0.4609(14) 0.7727(14) 0.056(5) Uani 0.317(19) 1 d D U P A 2
O2 O 0.3641(12) 0.5060(7) 0.5245(5) 0.058(3) Uani 1 1 d . . . . .
O3 O 0.1717(12) 0.5294(8) 0.5393(5) 0.062(3) Uani 1 1 d . . . . .
O4 O 0.2426(11) 0.6551(7) 0.5282(5) 0.055(3) Uani 1 1 d . . . . .
O21 O 0.1416(10) 0.6674(7) 0.7119(6) 0.051(3) Uani 1 1 d . . . . .
O22 O -0.0636(9) 0.7277(7) 0.7042(6) 0.056(3) Uani 1 1 d . . . . .
O23 O 0.0587(11) 0.8110(7) 0.6700(6) 0.056(3) Uani 1 1 d . . . . .
O24 O 0.0122(10) 0.7787(8) 0.7777(6) 0.056(3) Uani 1 1 d . . . . .
O41 O 0.3734(10) 0.6109(8) 0.7045(6) 0.051(3) Uani 1 1 d . . . . .
O42 O 0.4058(11) 0.7481(8) 0.6778(6) 0.057(3) Uani 1 1 d . . . . .
O43 O 0.4712(13) 0.6736(10) 0.7684(7) 0.072(4) Uani 1 1 d . . . . .
O44 O 0.5692(11) 0.6117(8) 0.6794(6) 0.063(3) Uani 1 1 d . . . . .
O61 O 0.2340(13) 0.3463(8) 0.8690(6) 0.063(4) Uani 1 1 d . . . . .
O62 O 0.0871(13) 0.3969(8) 0.9511(5) 0.064(3) Uani 1 1 d . . . . .
O63 O 0.2737(14) 0.3801(8) 0.9660(6) 0.070(4) Uani 1 1 d . . . . .
O64 O 0.2331(12) 0.2502(7) 0.9551(5) 0.057(3) Uani 1 1 d . . . . .
O81 O 0.4180(11) 0.2593(8) 0.7936(6) 0.062(3) Uani 1 1 d . . . . .
O82 O 0.6094(16) 0.2023(11) 0.8272(8) 0.093(5) Uani 1 1 d . . . . .
O83 O 0.4988(13) 0.1049(8) 0.8152(8) 0.079(4) Uani 1 1 d . . . . .
O84 O 0.5820(15) 0.1694(11) 0.7346(8) 0.089(5) Uani 1 1 d . . . . .
O101 O 0.1974(12) 0.2856(7) 0.7631(6) 0.056(3) Uani 1 1 d . . . . .
O102 O 0.1551(12) 0.1537(8) 0.7908(6) 0.065(3) Uani 1 1 d . . . . .
O103 O 0.1473(14) 0.2104(10) 0.6851(7) 0.074(4) Uani 1 1 d . . . . .
O104 O 0.0067(11) 0.2787(7) 0.7586(6) 0.057(3) Uani 1 1 d . . . . .
N1A N 0.2433(19) 0.4982(13) 0.7923(10) 0.060(4) Uani 0.683(19) 1 d D U P A 1
N1B N 0.160(5) 0.495(4) 0.784(2) 0.059(6) Uani 0.317(19) 1 d D U P A 2
N2A N 0.1719(18) 0.4869(16) 0.7603(12) 0.058(5) Uani 0.683(19) 1 d D U P A 1
N2B N 0.175(4) 0.468(3) 0.732(2) 0.053(6) Uani 0.317(19) 1 d D U P A 2
C1 C 0.410(2) 0.4176(12) 0.5233(10) 0.071(5) Uani 1 1 d . U . . .
C3 C 0.409(2) 0.3795(13) 0.5793(10) 0.084(7) Uani 1 1 d . U . . .
H3A H 0.460592 0.389544 0.598662 0.126 Uiso 1 1 calc R U . . .
H3B H 0.424954 0.320754 0.578317 0.126 Uiso 1 1 calc R U . . .
H3C H 0.341878 0.402870 0.598313 0.126 Uiso 1 1 calc R U . . .
C4 C 0.355(2) 0.3890(14) 0.4871(11) 0.087(7) Uani 1 1 d . U . . .
H4A H 0.284010 0.401850 0.501289 0.130 Uiso 1 1 calc R U . . .
H4B H 0.386766 0.329997 0.485509 0.130 Uiso 1 1 calc R U . . .
H4C H 0.359164 0.416115 0.450389 0.130 Uiso 1 1 calc R U . . .
C5 C 0.067(2) 0.5462(17) 0.5616(12) 0.082(5) Uani 1 1 d . U . . .
C6 C 0.060(3) 0.496(2) 0.6119(15) 0.108(9) Uani 1 1 d . U . . .
H6A H 0.106370 0.440386 0.607818 0.162 Uiso 1 1 calc R U . . .
H6B H -0.009704 0.495999 0.619845 0.162 Uiso 1 1 calc R U . . .
H6C H 0.079721 0.518393 0.641886 0.162 Uiso 1 1 calc R U . . .
C7 C 0.011(3) 0.532(2) 0.5146(16) 0.117(9) Uani 1 1 d . U . . .
H7A H 0.003390 0.576378 0.485695 0.175 Uiso 1 1 calc R U . . .
H7B H -0.056822 0.530646 0.529039 0.175 Uiso 1 1 calc R U . . .
H7C H 0.050176 0.480062 0.499497 0.175 Uiso 1 1 calc R U . . .
C8 C 0.018(2) 0.6377(16) 0.5693(12) 0.084(6) Uani 1 1 d . U . . .
H8A H 0.054515 0.653157 0.595268 0.125 Uiso 1 1 calc R U . . .
H8B H -0.053447 0.648945 0.583490 0.125 Uiso 1 1 calc R U . . .
H8C H 0.020876 0.669111 0.534142 0.125 Uiso 1 1 calc R U . . .
C9 C 0.254(2) 0.6854(13) 0.4718(8) 0.072(5) Uani 1 1 d . U . . .
C10 C 0.362(2) 0.6820(16) 0.4576(10) 0.085(6) Uani 1 1 d . U . . .
H10A H 0.380841 0.711651 0.483457 0.127 Uiso 1 1 calc R U . . .
H10B H 0.368280 0.707019 0.420511 0.127 Uiso 1 1 calc R U . . .
H10C H 0.406381 0.625099 0.459647 0.127 Uiso 1 1 calc R U . . .
C11 C 0.183(3) 0.7744(15) 0.4691(11) 0.096(8) Uani 1 1 d . U . . .
H11A H 0.116278 0.777023 0.487341 0.144 Uiso 1 1 calc R U . . .
H11B H 0.175541 0.795606 0.430877 0.144 Uiso 1 1 calc R U . . .
H11C H 0.211981 0.807133 0.487519 0.144 Uiso 1 1 calc R U . . .
C12 C 0.222(3) 0.6393(16) 0.4333(9) 0.089(7) Uani 1 1 d . U . . .
H12A H 0.271242 0.584199 0.431788 0.134 Uiso 1 1 calc R U . . .
H12B H 0.218667 0.667765 0.396702 0.134 Uiso 1 1 calc R U . . .
H12C H 0.154564 0.636127 0.446489 0.134 Uiso 1 1 calc R U . . .
C21 C -0.1393(16) 0.7002(13) 0.7366(10) 0.064(4) Uani 1 1 d . U . . .
C22 C -0.0890(18) 0.6349(13) 0.7794(10) 0.066(5) Uani 1 1 d . U . . .
H22A H -0.036523 0.590161 0.761686 0.099 Uiso 1 1 calc R U . . .
H22B H -0.140090 0.614398 0.800430 0.099 Uiso 1 1 calc R U . . .
H22C H -0.057542 0.657763 0.804024 0.099 Uiso 1 1 calc R U . . .
C23 C -0.1848(19) 0.6687(14) 0.6963(11) 0.071(5) Uani 1 1 d . U . . .
H23A H -0.213275 0.712370 0.668281 0.106 Uiso 1 1 calc R U . . .
H23B H -0.238902 0.649557 0.715038 0.106 Uiso 1 1 calc R U . . .
H23C H -0.132048 0.623498 0.679188 0.106 Uiso 1 1 calc R U . . .
C24 C -0.2171(17) 0.7723(13) 0.7637(10) 0.067(5) Uani 1 1 d . U . . .
H24A H -0.183179 0.793917 0.787654 0.100 Uiso 1 1 calc R U . . .
H24B H -0.269976 0.754434 0.785227 0.100 Uiso 1 1 calc R U . . .
H24C H -0.248249 0.814829 0.735510 0.100 Uiso 1 1 calc R U . . .
C25 C -0.013(2) 0.8869(12) 0.6471(11) 0.078(5) Uani 1 1 d . U . . .
C26 C -0.061(2) 0.8645(16) 0.6013(13) 0.097(7) Uani 1 1 d . U . . .
H26A H -0.007956 0.839237 0.573214 0.146 Uiso 1 1 calc R U . . .
H26B H -0.110204 0.913769 0.584957 0.146 Uiso 1 1 calc R U . . .
H26C H -0.096293 0.826056 0.616351 0.146 Uiso 1 1 calc R U . . .
C27 C -0.089(2) 0.9297(13) 0.6892(13) 0.099(8) Uani 1 1 d . U . . .
H27A H -0.122947 0.892681 0.708397 0.148 Uiso 1 1 calc R U . . .
H27B H -0.139543 0.976987 0.671885 0.148 Uiso 1 1 calc R U . . .
H27C H -0.055229 0.947808 0.715271 0.148 Uiso 1 1 calc R U . . .
C28 C 0.056(2) 0.9393(15) 0.6247(14) 0.098(7) Uani 1 1 d . U . . .
H28A H 0.079948 0.956420 0.655389 0.147 Uiso 1 1 calc R U . . .
H28B H 0.016128 0.987441 0.602773 0.147 Uiso 1 1 calc R U . . .
H28C H 0.114138 0.906850 0.601998 0.147 Uiso 1 1 calc R U . . .
C29 C 0.0759(17) 0.7863(13) 0.8177(9) 0.060(4) Uani 1 1 d . U . . .
C30 C 0.008(2) 0.8540(16) 0.8502(11) 0.079(6) Uani 1 1 d . U . . .
H30A H -0.006201 0.905651 0.827444 0.119 Uiso 1 1 calc R U . . .
H30B H 0.041779 0.856953 0.882115 0.119 Uiso 1 1 calc R U . . .
H30C H -0.055989 0.843962 0.862274 0.119 Uiso 1 1 calc R U . . .
C31 C 0.1639(18) 0.8085(14) 0.7889(9) 0.062(4) Uani 1 1 d . U . . .
H31A H 0.214635 0.760084 0.774025 0.093 Uiso 1 1 calc R U . . .
H31B H 0.194883 0.829628 0.814724 0.093 Uiso 1 1 calc R U . . .
H31C H 0.139859 0.850279 0.759021 0.093 Uiso 1 1 calc R U . . .
C32 C 0.113(2) 0.7045(16) 0.8509(10) 0.073(5) Uani 1 1 d . U . . .
H32A H 0.056383 0.683496 0.860568 0.110 Uiso 1 1 calc R U . . .
H32B H 0.139791 0.711417 0.884291 0.110 Uiso 1 1 calc R U . . .
H32C H 0.167149 0.665877 0.829186 0.110 Uiso 1 1 calc R U . . .
C37 C -0.043(2) 0.4209(14) 0.7372(12) 0.080(6) Uani 1 1 d . U . . .
H37A H -0.052333 0.433731 0.775392 0.120 Uiso 1 1 calc R U . . .
H37B H -0.086932 0.466846 0.715224 0.120 Uiso 1 1 calc R U . . .
H37C H 0.028213 0.410794 0.723494 0.120 Uiso 1 1 calc R U . . .
C41 C 0.4370(17) 0.8197(12) 0.6759(9) 0.059(4) Uani 1 1 d . U . . .
C42 C 0.3990(19) 0.8687(15) 0.6228(10) 0.071(5) Uani 1 1 d . U . . .
H42A H 0.428398 0.835147 0.592034 0.107 Uiso 1 1 calc R U . . .
H42B H 0.419749 0.917318 0.617652 0.107 Uiso 1 1 calc R U . . .
H42C H 0.324606 0.885190 0.624656 0.107 Uiso 1 1 calc R U . . .
C43 C 0.3776(18) 0.8676(13) 0.7233(10) 0.066(5) Uani 1 1 d . U . . .
H43A H 0.304545 0.879433 0.720823 0.100 Uiso 1 1 calc R U . . .
H43B H 0.391932 0.918735 0.721923 0.100 Uiso 1 1 calc R U . . .
H43C H 0.397742 0.835490 0.757784 0.100 Uiso 1 1 calc R U . . .
C44 C 0.5472(17) 0.7986(14) 0.6755(11) 0.069(5) Uani 1 1 d . U . . .
H44A H 0.569410 0.771985 0.711131 0.104 Uiso 1 1 calc R U . . .
H44B H 0.565575 0.848198 0.668040 0.104 Uiso 1 1 calc R U . . .
H44C H 0.580678 0.761458 0.647028 0.104 Uiso 1 1 calc R U . . .
C45 C 0.512(3) 0.618(2) 0.8117(13) 0.144(11) Uani 1 1 d D U . . .
C46 C 0.452(4) 0.652(3) 0.8632(15) 0.200(16) Uani 1 1 d D U . . .
H46A H 0.456549 0.705988 0.865790 0.300 Uiso 1 1 calc R U . . .
H46B H 0.480738 0.615805 0.894882 0.300 Uiso 1 1 calc R U . . .
H46C H 0.380902 0.656188 0.862285 0.300 Uiso 1 1 calc R U . . .
C47 C 0.622(3) 0.608(3) 0.8168(17) 0.172(13) Uani 1 1 d D U . . .
H47A H 0.656503 0.610832 0.780293 0.258 Uiso 1 1 calc R U . . .
H47B H 0.655146 0.555863 0.836508 0.258 Uiso 1 1 calc R U . . .
H47C H 0.624554 0.652521 0.836901 0.258 Uiso 1 1 calc R U . . .
C48 C 0.509(4) 0.531(2) 0.8127(17) 0.179(13) Uani 1 1 d D U . . .
H48A H 0.441219 0.533181 0.805554 0.268 Uiso 1 1 calc R U . . .
H48B H 0.526055 0.502784 0.848650 0.268 Uiso 1 1 calc R U . . .
H48C H 0.559337 0.502304 0.784556 0.268 Uiso 1 1 calc R U . . .
C49 C 0.5984(17) 0.5688(12) 0.6291(10) 0.065(4) Uani 1 1 d . U . . .
C50 C 0.529(2) 0.6079(15) 0.5859(10) 0.074(6) Uani 1 1 d . U . . .
H50A H 0.464169 0.598469 0.595586 0.110 Uiso 1 1 calc R U . . .
H50B H 0.559765 0.584693 0.551236 0.110 Uiso 1 1 calc R U . . .
H50C H 0.517742 0.666573 0.582125 0.110 Uiso 1 1 calc R U . . .
C51 C 0.598(2) 0.4825(14) 0.6447(12) 0.082(6) Uani 1 1 d . U . . .
H51A H 0.631983 0.461313 0.678429 0.123 Uiso 1 1 calc R U . . .
H51B H 0.633856 0.447872 0.615326 0.123 Uiso 1 1 calc R U . . .
H51C H 0.527421 0.482787 0.650523 0.123 Uiso 1 1 calc R U . . .
C52 C 0.7065(18) 0.5680(13) 0.6140(10) 0.068(5) Uani 1 1 d . U . . .
H52A H 0.706852 0.624052 0.606798 0.102 Uiso 1 1 calc R U . . .
H52B H 0.734083 0.538560 0.581240 0.102 Uiso 1 1 calc R U . . .
H52C H 0.748445 0.540815 0.644258 0.102 Uiso 1 1 calc R U . . .
C61 C -0.006(2) 0.4037(15) 0.9281(10) 0.078(5) Uani 1 1 d . U . . .
C62 C 0.003(2) 0.3267(16) 0.9020(11) 0.080(6) Uani 1 1 d . U . . .
H62A H 0.050744 0.320773 0.869504 0.121 Uiso 1 1 calc R U . . .
H62B H -0.064343 0.330389 0.891470 0.121 Uiso 1 1 calc R U . . .
H62C H 0.026876 0.279289 0.928205 0.121 Uiso 1 1 calc R U . . .
C63 C -0.086(2) 0.4182(18) 0.9753(12) 0.094(7) Uani 1 1 d . U . . .
H63A H -0.080081 0.366545 0.996787 0.141 Uiso 1 1 calc R U . . .
H63B H -0.153443 0.441395 0.961570 0.141 Uiso 1 1 calc R U . . .
H63C H -0.075581 0.456299 0.998360 0.141 Uiso 1 1 calc R U . . .
C64 C -0.028(2) 0.4764(15) 0.8855(11) 0.085(7) Uani 1 1 d . U . . .
H64A H -0.016465 0.521955 0.900013 0.128 Uiso 1 1 calc R U . . .
H64B H -0.099158 0.492796 0.876650 0.128 Uiso 1 1 calc R U . . .
H64C H 0.017099 0.461273 0.852333 0.128 Uiso 1 1 calc R U . . .
C65 C 0.274(2) 0.4599(13) 0.9731(9) 0.093(6) Uani 1 1 d D U . . .
C66 C 0.238(3) 0.5178(16) 0.9245(11) 0.114(9) Uani 1 1 d D U . . .
H66A H 0.284069 0.498435 0.892181 0.170 Uiso 1 1 calc R U . . .
H66B H 0.238949 0.571862 0.930898 0.170 Uiso 1 1 calc R U . . .
H66C H 0.169151 0.521155 0.918559 0.170 Uiso 1 1 calc R U . . .
C67 C 0.210(3) 0.4894(18) 1.0238(11) 0.124(10) Uani 1 1 d D U . . .
H67A H 0.139571 0.518699 1.015020 0.186 Uiso 1 1 calc R U . . .
H67B H 0.236499 0.526140 1.039661 0.186 Uiso 1 1 calc R U . . .
H67C H 0.211452 0.442873 1.050184 0.186 Uiso 1 1 calc R U . . .
C68 C 0.383(2) 0.4568(18) 0.9809(12) 0.111(8) Uani 1 1 d D U . . .
H68A H 0.407283 0.421531 1.013726 0.167 Uiso 1 1 calc R U . . .
H68B H 0.383311 0.511832 0.984862 0.167 Uiso 1 1 calc R U . . .
H68C H 0.428726 0.435089 0.948990 0.167 Uiso 1 1 calc R U . . .
C69 C 0.235(2) 0.2100(12) 1.0106(9) 0.066(4) Uani 1 1 d . U . . .
C70 C 0.206(2) 0.1371(14) 1.0067(10) 0.073(5) Uani 1 1 d . U . . .
H70A H 0.135107 0.154230 0.996846 0.109 Uiso 1 1 calc R U . . .
H70B H 0.211401 0.104839 1.042009 0.109 Uiso 1 1 calc R U . . .
H70C H 0.250888 0.104022 0.978673 0.109 Uiso 1 1 calc R U . . .
C71 C 0.342(2) 0.1856(16) 1.0260(10) 0.079(6) Uani 1 1 d . U . . .
H71A H 0.388512 0.152396 0.998243 0.118 Uiso 1 1 calc R U . . .
H71B H 0.348420 0.153890 1.061491 0.118 Uiso 1 1 calc R U . . .
H71C H 0.360233 0.234454 1.028189 0.118 Uiso 1 1 calc R U . . .
C72 C 0.162(3) 0.2666(15) 1.0512(10) 0.089(7) Uani 1 1 d . U . . .
H72A H 0.176215 0.318079 1.048085 0.133 Uiso 1 1 calc R U . . .
H72B H 0.172161 0.240798 1.088375 0.133 Uiso 1 1 calc R U . . .
H72C H 0.091764 0.277140 1.043164 0.133 Uiso 1 1 calc R U . . .
C81 C 0.604(2) 0.2395(17) 0.8775(12) 0.082(5) Uani 1 1 d . U . . .
C82 C 0.573(3) 0.3291(17) 0.8636(13) 0.095(7) Uani 1 1 d . U . . .
H82A H 0.606748 0.340287 0.828144 0.143 Uiso 1 1 calc R U . . .
H82B H 0.592853 0.354629 0.891743 0.143 Uiso 1 1 calc R U . . .
H82C H 0.499042 0.351363 0.861840 0.143 Uiso 1 1 calc R U . . .
C83 C 0.714(3) 0.206(2) 0.8904(15) 0.104(8) Uani 1 1 d . U . . .
H83A H 0.733724 0.147345 0.899311 0.157 Uiso 1 1 calc R U . . .
H83B H 0.722933 0.232299 0.921698 0.157 Uiso 1 1 calc R U . . .
H83C H 0.757239 0.217801 0.858667 0.157 Uiso 1 1 calc R U . . .
C84 C 0.533(3) 0.220(2) 0.9193(15) 0.112(9) Uani 1 1 d . U . . .
H84A H 0.463733 0.246203 0.908598 0.168 Uiso 1 1 calc R U . . .
H84B H 0.540021 0.238733 0.953928 0.168 Uiso 1 1 calc R U . . .
H84C H 0.548433 0.160503 0.923572 0.168 Uiso 1 1 calc R U . . .
C85 C 0.559(2) 0.0201(13) 0.8165(14) 0.090(6) Uani 1 1 d . U . . .
C86 C 0.672(2) 0.0071(14) 0.8225(13) 0.092(7) Uani 1 1 d . U . . .
H86A H 0.705364 0.017663 0.786706 0.138 Uiso 1 1 calc R U . . .
H86B H 0.705894 -0.049131 0.836646 0.138 Uiso 1 1 calc R U . . .
H86C H 0.676802 0.044587 0.847800 0.138 Uiso 1 1 calc R U . . .
C87 C 0.517(3) -0.0157(19) 0.8666(17) 0.135(11) Uani 1 1 d . U . . .
H87A H 0.486032 0.026189 0.892285 0.203 Uiso 1 1 calc R U . . .
H87B H 0.572005 -0.060099 0.883430 0.203 Uiso 1 1 calc R U . . .
H87C H 0.465622 -0.037106 0.857115 0.203 Uiso 1 1 calc R U . . .
C88 C 0.552(3) -0.0056(17) 0.7611(16) 0.107(8) Uani 1 1 d . U . . .
H88A H 0.480244 0.013125 0.752985 0.160 Uiso 1 1 calc R U . . .
H88B H 0.579460 -0.065124 0.761526 0.160 Uiso 1 1 calc R U . . .
H88C H 0.590684 0.018449 0.733062 0.160 Uiso 1 1 calc R U . . .
C89 C 0.645(2) 0.2023(16) 0.6991(11) 0.078(5) Uani 1 1 d . U . . .
C90 C 0.614(2) 0.2925(15) 0.6967(11) 0.080(6) Uani 1 1 d . U . . .
H90A H 0.544056 0.314834 0.712885 0.120 Uiso 1 1 calc R U . . .
H90B H 0.618173 0.314390 0.658577 0.120 Uiso 1 1 calc R U . . .
H90C H 0.659902 0.307733 0.717147 0.120 Uiso 1 1 calc R U . . .
C91 C 0.755(2) 0.1633(17) 0.7102(14) 0.092(7) Uani 1 1 d . U . . .
H91A H 0.761902 0.162859 0.749247 0.138 Uiso 1 1 calc R U . . .
H91B H 0.794959 0.194364 0.689096 0.138 Uiso 1 1 calc R U . . .
H91C H 0.779748 0.107253 0.699522 0.138 Uiso 1 1 calc R U . . .
C92 C 0.636(3) 0.180(2) 0.6423(13) 0.113(9) Uani 1 1 d . U . . .
H92A H 0.670096 0.121085 0.640091 0.169 Uiso 1 1 calc R U . . .
H92B H 0.669582 0.209448 0.614797 0.169 Uiso 1 1 calc R U . . .
H92C H 0.564580 0.194416 0.635675 0.169 Uiso 1 1 calc R U . . .
C101 C 0.1028(18) 0.0958(12) 0.8053(9) 0.075(5) Uani 1 1 d D U . . .
C102 C 0.1816(18) 0.0179(11) 0.8274(10) 0.079(6) Uani 1 1 d D U . . .
H10D H 0.242350 0.003770 0.801620 0.119 Uiso 1 1 calc R U . . .
H10E H 0.153014 -0.026491 0.832052 0.119 Uiso 1 1 calc R U . . .
H10F H 0.200271 0.026289 0.862729 0.119 Uiso 1 1 calc R U . . .
C103 C 0.060(2) 0.0786(16) 0.7556(10) 0.089(7) Uani 1 1 d D U . . .
H10G H 0.011617 0.129336 0.740282 0.133 Uiso 1 1 calc R U . . .
H10H H 0.024169 0.039131 0.766851 0.133 Uiso 1 1 calc R U . . .
H10I H 0.115290 0.056373 0.728016 0.133 Uiso 1 1 calc R U . . .
C104 C 0.018(2) 0.1274(15) 0.8488(10) 0.094(7) Uani 1 1 d D U . . .
H10J H 0.047075 0.124466 0.883570 0.141 Uiso 1 1 calc R U . . .
H10K H -0.026590 0.094218 0.852979 0.141 Uiso 1 1 calc R U . . .
H10L H -0.021348 0.184118 0.838288 0.141 Uiso 1 1 calc R U . . .
C105 C 0.240(2) 0.1787(13) 0.6516(10) 0.095(6) Uani 1 1 d D U . . .
C106 C 0.216(3) 0.1280(19) 0.6118(14) 0.135(10) Uani 1 1 d D U . . .
H10M H 0.214952 0.076147 0.630807 0.202 Uiso 1 1 calc R U . . .
H10N H 0.269035 0.117581 0.581287 0.202 Uiso 1 1 calc R U . . .
H10O H 0.149940 0.157950 0.597889 0.202 Uiso 1 1 calc R U . . .
C107 C 0.329(2) 0.1241(17) 0.6838(12) 0.116(10) Uani 1 1 d D U . . .
H10P H 0.349805 0.157245 0.706426 0.173 Uiso 1 1 calc R U . . .
H10Q H 0.386536 0.097244 0.658346 0.173 Uiso 1 1 calc R U . . .
H10R H 0.307825 0.082810 0.707289 0.173 Uiso 1 1 calc R U . . .
C108 C 0.262(3) 0.2506(17) 0.6220(13) 0.125(10) Uani 1 1 d D U . . .
H10S H 0.198575 0.296125 0.618322 0.188 Uiso 1 1 calc R U . . .
H10T H 0.295426 0.236605 0.585657 0.188 Uiso 1 1 calc R U . . .
H10U H 0.307618 0.266290 0.642551 0.188 Uiso 1 1 calc R U . . .
C109 C -0.0711(18) 0.3458(13) 0.7333(10) 0.065(4) Uani 1 1 d . U . . .
C110 C 0.516(2) 0.4021(15) 0.5017(14) 0.099(7) Uani 1 1 d . U . . .
H11D H 0.518818 0.418023 0.462400 0.149 Uiso 1 1 calc R U . . .
H11E H 0.554717 0.344050 0.508091 0.149 Uiso 1 1 calc R U . . .
H11F H 0.546353 0.433984 0.520212 0.149 Uiso 1 1 calc R U . . .
C111 C -0.1696(19) 0.3526(16) 0.7660(11) 0.082(6) Uani 1 1 d . U . . .
H11G H -0.187439 0.303776 0.763331 0.123 Uiso 1 1 calc R U . . .
H11H H -0.223309 0.400745 0.751905 0.123 Uiso 1 1 calc R U . . .
H11I H -0.162768 0.357700 0.804330 0.123 Uiso 1 1 calc R U . . .
C112 C -0.075(2) 0.3336(14) 0.6750(10) 0.074(6) Uani 1 1 d . U . . .
H11J H -0.012423 0.337463 0.654078 0.111 Uiso 1 1 calc R U . . .
H11K H -0.133982 0.375605 0.660186 0.111 Uiso 1 1 calc R U . . .
H11L H -0.079550 0.279711 0.672431 0.111 Uiso 1 1 calc R U . . .
U3 U 0.654941 -0.028931 1.279888 0.03831(13) Uani 1 1 d D . . . .
U4 U 0.697821 -0.195090 1.209148 0.04059(14) Uani 1 1 d D . . . .
Rb3 Rb 0.60478(14) 0.14904(9) 1.36284(7) 0.0440(4) Uani 1 1 d . . . . .
Rb4 Rb 0.74870(15) -0.37294(10) 1.12545(7) 0.0466(4) Uani 1 1 d . . . . .
Si7 Si 0.5950(4) -0.0393(3) 1.4339(2) 0.0466(11) Uani 1 1 d . . . . .
Si8 Si 0.8432(4) 0.0844(3) 1.2822(2) 0.0464(11) Uani 1 1 d . . . . .
Si9 Si 0.4431(4) 0.1726(3) 1.2558(2) 0.0432(10) Uani 1 1 d . . . . .
Si10 Si 0.7011(5) -0.1754(3) 1.0544(2) 0.0526(12) Uani 1 1 d . . . . .
Si11 Si 0.5280(4) -0.3267(3) 1.2235(2) 0.0466(11) Uani 1 1 d . . . . .
Si12 Si 0.9362(4) -0.3806(3) 1.2129(2) 0.0523(13) Uani 1 1 d . . . . .
O2A O 0.5766(14) -0.0961(12) 1.2462(11) 0.062(5) Uani 0.66(2) 1 d D U P B 1
O2B O 0.710(4) -0.1625(12) 1.2892(12) 0.065(7) Uani 0.34(2) 1 d D U P B 2
O121 O 0.6095(11) -0.0265(7) 1.3683(5) 0.056(3) Uani 1 1 d . . . . .
O122 O 0.4949(10) -0.0623(8) 1.4558(5) 0.053(3) Uani 1 1 d . . . . .
O123 O 0.6903(11) -0.1057(7) 1.4621(6) 0.059(3) Uani 1 1 d . . . . .
O124 O 0.5912(11) 0.0477(7) 1.4557(5) 0.051(3) Uani 1 1 d . . . . .
O141 O 0.7618(10) 0.0361(8) 1.2897(6) 0.052(3) Uani 1 1 d . . . . .
O142 O 0.9528(10) 0.0288(8) 1.3045(6) 0.053(3) Uani 1 1 d . . . . .
O143 O 0.7881(10) 0.1625(7) 1.3184(6) 0.050(3) Uani 1 1 d . . . . .
O144 O 0.8641(12) 0.1196(8) 1.2215(6) 0.062(3) Uani 1 1 d . . . . .
O161 O 0.5380(9) 0.0925(6) 1.2666(5) 0.044(3) Uani 1 1 d . . . . .
O162 O 0.3341(9) 0.1603(7) 1.2721(6) 0.049(3) Uani 1 1 d . . . . .
O163 O 0.4411(10) 0.2131(7) 1.1939(5) 0.048(2) Uani 1 1 d . . . . .
O164 O 0.4476(10) 0.2361(7) 1.2990(5) 0.050(3) Uani 1 1 d . . . . .
O181 O 0.7021(12) -0.1926(8) 1.1202(5) 0.057(3) Uani 1 1 d . . . . .
O182 O 0.7861(14) -0.1398(9) 1.0246(6) 0.069(4) Uani 1 1 d . . . . .
O183 O 0.5942(13) -0.1134(8) 1.0351(6) 0.066(3) Uani 1 1 d . . . . .
O184 O 0.7272(11) -0.2638(8) 1.0309(5) 0.056(3) Uani 1 1 d . . . . .
O201 O 0.6061(10) -0.2763(7) 1.2157(6) 0.049(3) Uani 1 1 d . . . . .
O202 O 0.4111(9) -0.2742(7) 1.2107(5) 0.051(3) Uani 1 1 d . . . . .
O203 O 0.5681(10) -0.3925(7) 1.1763(6) 0.052(3) Uani 1 1 d . . . . .
O204 O 0.5228(10) -0.3741(7) 1.2837(5) 0.051(3) Uani 1 1 d . . . . .
O221 O 0.8340(10) -0.3059(8) 1.2069(6) 0.054(3) Uani 1 1 d . . . . .
O222 O 0.9225(11) -0.4522(8) 1.1807(6) 0.062(4) Uani 1 1 d . . . . .
O223 O 0.9518(15) -0.4223(10) 1.2757(7) 0.084(5) Uani 1 1 d . . . . .
O224 O 1.0380(11) -0.3599(9) 1.1928(7) 0.069(3) Uani 1 1 d . . . . .
N3A N 0.767(3) -0.1503(15) 1.2715(10) 0.066(5) Uani 0.66(2) 1 d D U P B 1
N3B N 0.694(4) -0.068(3) 1.198(2) 0.057(6) Uani 0.34(2) 1 d D U P B 2
N4A N 0.766(2) -0.1079(15) 1.2197(10) 0.065(5) Uani 0.66(2) 1 d D U P B 1
N4B N 0.596(3) -0.071(3) 1.216(2) 0.056(6) Uani 0.34(2) 1 d D U P B 2
C121 C 0.3941(17) -0.0308(14) 1.4368(9) 0.063(4) Uani 1 1 d . U . . .
C122 C 0.3637(19) 0.0571(14) 1.4171(11) 0.073(5) Uani 1 1 d . U . . .
H12D H 0.380277 0.087479 1.443475 0.109 Uiso 1 1 calc R U . . .
H12E H 0.290340 0.078268 1.413095 0.109 Uiso 1 1 calc R U . . .
H12F H 0.400641 0.063506 1.381639 0.109 Uiso 1 1 calc R U . . .
C123 C 0.3250(19) -0.0471(18) 1.4850(10) 0.078(6) Uani 1 1 d . U . . .
H12G H 0.347177 -0.105553 1.496298 0.117 Uiso 1 1 calc R U . . .
H12H H 0.254894 -0.029400 1.474602 0.117 Uiso 1 1 calc R U . . .
H12I H 0.328210 -0.016986 1.515430 0.117 Uiso 1 1 calc R U . . .
C124 C 0.392(2) -0.0826(16) 1.3905(10) 0.072(6) Uani 1 1 d . U . . .
H12J H 0.434824 -0.071453 1.358507 0.108 Uiso 1 1 calc R U . . .
H12K H 0.321994 -0.068654 1.380782 0.108 Uiso 1 1 calc R U . . .
H12L H 0.418176 -0.140507 1.403050 0.108 Uiso 1 1 calc R U . . .
C125 C 0.7296(16) -0.1935(11) 1.4671(8) 0.070(5) Uani 1 1 d D U . . .
C126 C 0.697(2) -0.2208(17) 1.5232(10) 0.119(10) Uani 1 1 d D U . . .
H12M H 0.679432 -0.176078 1.546871 0.178 Uiso 1 1 calc R U . . .
H12N H 0.751806 -0.267292 1.537731 0.178 Uiso 1 1 calc R U . . .
H12O H 0.636533 -0.237042 1.521781 0.178 Uiso 1 1 calc R U . . .
C127 C 0.8452(16) -0.2182(15) 1.4604(11) 0.086(6) Uani 1 1 d D U . . .
H12P H 0.867138 -0.206000 1.422316 0.129 Uiso 1 1 calc R U . . .
H12Q H 0.875022 -0.276714 1.470389 0.129 Uiso 1 1 calc R U . . .
H12R H 0.867920 -0.187823 1.484209 0.129 Uiso 1 1 calc R U . . .
C128 C 0.694(2) -0.2290(14) 1.4241(11) 0.097(8) Uani 1 1 d D U . . .
H12S H 0.619455 -0.212124 1.427839 0.145 Uiso 1 1 calc R U . . .
H12T H 0.722478 -0.288502 1.428496 0.145 Uiso 1 1 calc R U . . .
H12U H 0.716656 -0.209387 1.387880 0.145 Uiso 1 1 calc R U . . .
C129 C 0.5958(18) 0.0670(12) 1.5114(8) 0.059(4) Uani 1 1 d . U . . .
C130 C 0.540(2) 0.1593(13) 1.5104(10) 0.079(6) Uani 1 1 d . U . . .
H13A H 0.565259 0.186359 1.477722 0.118 Uiso 1 1 calc R U . . .
H13B H 0.553561 0.179837 1.543071 0.118 Uiso 1 1 calc R U . . .
H13C H 0.467044 0.170628 1.509860 0.118 Uiso 1 1 calc R U . . .
C131 C 0.7079(19) 0.0454(15) 1.5195(10) 0.075(6) Uani 1 1 d . U . . .
H13D H 0.744437 -0.010396 1.509845 0.113 Uiso 1 1 calc R U . . .
H13E H 0.715840 0.049663 1.557760 0.113 Uiso 1 1 calc R U . . .
H13F H 0.735691 0.083102 1.496022 0.113 Uiso 1 1 calc R U . . .
C132 C 0.543(2) 0.0242(15) 1.5531(8) 0.070(5) Uani 1 1 d . U . . .
H13G H 0.469507 0.045588 1.549059 0.105 Uiso 1 1 calc R U . . .
H13H H 0.555681 0.032937 1.589698 0.105 Uiso 1 1 calc R U . . .
H13I H 0.568475 -0.034266 1.548213 0.105 Uiso 1 1 calc R U . . .
C141 C 0.9766(16) -0.0303(12) 1.3507(9) 0.061(4) Uani 1 1 d . U . . .
C142 C 0.9851(18) -0.1123(13) 1.3334(11) 0.071(5) Uani 1 1 d . U . . .
H14A H 0.917804 -0.111812 1.325690 0.106 Uiso 1 1 calc R U . . .
H14B H 1.011195 -0.154449 1.362721 0.106 Uiso 1 1 calc R U . . .
H14C H 1.031811 -0.123927 1.300381 0.106 Uiso 1 1 calc R U . . .
C143 C 0.898(2) -0.0054(14) 1.3978(10) 0.072(5) Uani 1 1 d . U . . .
H14D H 0.891317 0.049795 1.406030 0.107 Uiso 1 1 calc R U . . .
H14E H 0.919615 -0.043294 1.429964 0.107 Uiso 1 1 calc R U . . .
H14F H 0.832695 -0.006253 1.388313 0.107 Uiso 1 1 calc R U . . .
C144 C 1.0795(18) -0.0281(14) 1.3644(11) 0.071(5) Uani 1 1 d . U . . .
H14G H 1.131598 -0.050524 1.335153 0.106 Uiso 1 1 calc R U . . .
H14H H 1.098229 -0.060724 1.398919 0.106 Uiso 1 1 calc R U . . .
H14I H 1.074453 0.028279 1.367965 0.106 Uiso 1 1 calc R U . . .
C145 C 0.8129(17) 0.2362(12) 1.3214(10) 0.062(4) Uani 1 1 d . U . . .
C146 C 0.9272(17) 0.2178(13) 1.3158(12) 0.074(6) Uani 1 1 d . U . . .
H14J H 0.957782 0.178637 1.345812 0.111 Uiso 1 1 calc R U . . .
H14K H 0.942268 0.268219 1.317202 0.111 Uiso 1 1 calc R U . . .
H14L H 0.955526 0.194767 1.280873 0.111 Uiso 1 1 calc R U . . .
C147 C 0.766(2) 0.2668(13) 1.3754(11) 0.073(5) Uani 1 1 d . U . . .
H14M H 0.692379 0.279379 1.377112 0.110 Uiso 1 1 calc R U . . .
H14N H 0.781501 0.316177 1.380070 0.110 Uiso 1 1 calc R U . . .
H14O H 0.794379 0.225005 1.404636 0.110 Uiso 1 1 calc R U . . .
C148 C 0.7634(19) 0.2956(13) 1.2749(11) 0.072(5) Uani 1 1 d . U . . .
H14P H 0.788459 0.270877 1.240224 0.108 Uiso 1 1 calc R U . . .
H14Q H 0.780274 0.345538 1.274279 0.108 Uiso 1 1 calc R U . . .
H14R H 0.689318 0.308637 1.280320 0.108 Uiso 1 1 calc R U . . .
C149 C 0.9264(19) 0.0815(15) 1.1746(10) 0.070(5) Uani 1 1 d . U . . .
C150 C 0.875(2) 0.1320(18) 1.1253(11) 0.090(7) Uani 1 1 d . U . . .
H15A H 0.807645 0.126664 1.124821 0.134 Uiso 1 1 calc R U . . .
H15B H 0.916558 0.112621 1.091862 0.134 Uiso 1 1 calc R U . . .
H15C H 0.867240 0.189312 1.127538 0.134 Uiso 1 1 calc R U . . .
C151 C 0.934(2) -0.0061(15) 1.1749(11) 0.077(6) Uani 1 1 d . U . . .
H15D H 0.980507 -0.039123 1.201856 0.116 Uiso 1 1 calc R U . . .
H15E H 0.959584 -0.025165 1.138594 0.116 Uiso 1 1 calc R U . . .
H15F H 0.866327 -0.011123 1.184447 0.116 Uiso 1 1 calc R U . . .
C152 C 1.032(2) 0.086(2) 1.1755(13) 0.091(7) Uani 1 1 d . U . . .
H15G H 1.027879 0.142457 1.175423 0.136 Uiso 1 1 calc R U . . .
H15H H 1.073873 0.062016 1.143127 0.136 Uiso 1 1 calc R U . . .
H15I H 1.062159 0.054749 1.208479 0.136 Uiso 1 1 calc R U . . .
C161 C 0.2715(17) 0.1306(13) 1.2435(9) 0.061(4) Uani 1 1 d . U . . .
C162 C 0.206(2) 0.0992(17) 1.2867(11) 0.079(6) Uani 1 1 d . U . . .
H16A H 0.249505 0.052252 1.308145 0.119 Uiso 1 1 calc R U . . .
H16B H 0.157775 0.082684 1.269233 0.119 Uiso 1 1 calc R U . . .
H16C H 0.168904 0.142247 1.310779 0.119 Uiso 1 1 calc R U . . .
C163 C 0.337(2) 0.0643(17) 1.2082(13) 0.088(7) Uani 1 1 d . U . . .
H16D H 0.384772 0.084423 1.183730 0.132 Uiso 1 1 calc R U . . .
H16E H 0.293447 0.048427 1.186416 0.132 Uiso 1 1 calc R U . . .
H16F H 0.374815 0.016972 1.231371 0.132 Uiso 1 1 calc R U . . .
C164 C 0.207(2) 0.2034(17) 1.2082(12) 0.083(6) Uani 1 1 d . U . . .
H16G H 0.144043 0.231770 1.229357 0.124 Uiso 1 1 calc R U . . .
H16H H 0.191143 0.184140 1.175842 0.124 Uiso 1 1 calc R U . . .
H16I H 0.245635 0.240759 1.196845 0.124 Uiso 1 1 calc R U . . .
C165 C 0.5196(16) 0.2280(13) 1.1562(9) 0.057(4) Uani 1 1 d . U . . .
C166 C 0.5713(18) 0.1527(14) 1.1251(9) 0.067(5) Uani 1 1 d . U . . .
H16J H 0.598026 0.105290 1.150939 0.100 Uiso 1 1 calc R U . . .
H16K H 0.627481 0.160762 1.100291 0.100 Uiso 1 1 calc R U . . .
H16L H 0.521862 0.143436 1.103864 0.100 Uiso 1 1 calc R U . . .
C167 C 0.467(2) 0.2993(14) 1.1188(9) 0.069(5) Uani 1 1 d . U . . .
H16M H 0.421478 0.284369 1.097632 0.104 Uiso 1 1 calc R U . . .
H16N H 0.517151 0.315481 1.093822 0.104 Uiso 1 1 calc R U . . .
H16O H 0.426315 0.344863 1.140288 0.104 Uiso 1 1 calc R U . . .
C168 C 0.5977(18) 0.2486(15) 1.1848(10) 0.068(5) Uani 1 1 d . U . . .
H16P H 0.563193 0.296665 1.205186 0.102 Uiso 1 1 calc R U . . .
H16Q H 0.648546 0.259983 1.157522 0.102 Uiso 1 1 calc R U . . .
H16R H 0.631333 0.202419 1.210108 0.102 Uiso 1 1 calc R U . . .
C169 C 0.3736(16) 0.3142(10) 1.3131(8) 0.054(4) Uani 1 1 d . U . . .
C170 C 0.4339(18) 0.3607(12) 1.3322(10) 0.066(5) Uani 1 1 d . U . . .
H17A H 0.466639 0.331669 1.365031 0.099 Uiso 1 1 calc R U . . .
H17B H 0.388341 0.415058 1.340645 0.099 Uiso 1 1 calc R U . . .
H17C H 0.486010 0.365622 1.303366 0.099 Uiso 1 1 calc R U . . .
C171 C 0.3131(17) 0.3591(11) 1.2641(9) 0.065(5) Uani 1 1 d . U . . .
H17D H 0.359634 0.371649 1.234489 0.098 Uiso 1 1 calc R U . . .
H17E H 0.261589 0.409876 1.275180 0.098 Uiso 1 1 calc R U . . .
H17F H 0.279564 0.324501 1.251306 0.098 Uiso 1 1 calc R U . . .
C172 C 0.3042(18) 0.2932(13) 1.3592(10) 0.068(5) Uani 1 1 d . U . . .
H17G H 0.266583 0.262109 1.345834 0.102 Uiso 1 1 calc R U . . .
H17H H 0.256068 0.343355 1.373209 0.102 Uiso 1 1 calc R U . . .
H17I H 0.344932 0.260337 1.388637 0.102 Uiso 1 1 calc R U . . .
C181 C 0.803(2) -0.0628(15) 1.0196(10) 0.096(6) Uani 1 1 d D U . . .
C182 C 0.919(2) -0.077(2) 1.0186(14) 0.120(9) Uani 1 1 d D U . . .
H18A H 0.945225 -0.108070 1.052334 0.180 Uiso 1 1 calc R U . . .
H18B H 0.930088 -0.024190 1.015501 0.180 Uiso 1 1 calc R U . . .
H18C H 0.954795 -0.107204 0.987168 0.180 Uiso 1 1 calc R U . . .
C183 C 0.750(3) -0.0179(18) 1.0687(12) 0.124(9) Uani 1 1 d D U . . .
H18D H 0.679745 0.013553 1.061658 0.186 Uiso 1 1 calc R U . . .
H18E H 0.785564 0.019042 1.076070 0.186 Uiso 1 1 calc R U . . .
H18F H 0.751281 -0.057097 1.100450 0.186 Uiso 1 1 calc R U . . .
C184 C 0.764(3) -0.021(2) 0.9668(12) 0.136(10) Uani 1 1 d D U . . .
H18G H 0.809415 -0.048138 0.936531 0.204 Uiso 1 1 calc R U . . .
H18H H 0.760743 0.035994 0.964594 0.204 Uiso 1 1 calc R U . . .
H18I H 0.695602 -0.023365 0.964661 0.204 Uiso 1 1 calc R U . . .
C185 C 0.490(2) -0.1079(14) 1.0540(11) 0.075(5) Uani 1 1 d . U . . .
C186 C 0.454(2) -0.0514(15) 1.1007(11) 0.083(7) Uani 1 1 d . U . . .
H18J H 0.492339 -0.077497 1.132479 0.124 Uiso 1 1 calc R U . . .
H18K H 0.381331 -0.040702 1.110511 0.124 Uiso 1 1 calc R U . . .
H18L H 0.466302 0.000045 1.088845 0.124 Uiso 1 1 calc R U . . .
C187 C 0.427(2) -0.0755(17) 1.0054(11) 0.086(7) Uani 1 1 d . U . . .
H18M H 0.443179 -0.028413 0.986734 0.129 Uiso 1 1 calc R U . . .
H18N H 0.354413 -0.058838 1.017763 0.129 Uiso 1 1 calc R U . . .
H18O H 0.442736 -0.118066 0.980071 0.129 Uiso 1 1 calc R U . . .
C188 C 0.482(2) -0.1915(14) 1.0748(11) 0.078(6) Uani 1 1 d . U . . .
H18P H 0.495011 -0.225240 1.043944 0.117 Uiso 1 1 calc R U . . .
H18Q H 0.413772 -0.184927 1.092323 0.117 Uiso 1 1 calc R U . . .
H18R H 0.532732 -0.217978 1.101249 0.117 Uiso 1 1 calc R U . . .
C189 C 0.755(2) -0.2888(12) 0.9759(9) 0.068(5) Uani 1 1 d . U . . .
C190 C 0.869(2) -0.3112(15) 0.9654(10) 0.081(6) Uani 1 1 d . U . . .
H19A H 0.889938 -0.264987 0.971751 0.121 Uiso 1 1 calc R U . . .
H19B H 0.889715 -0.324823 0.927506 0.121 Uiso 1 1 calc R U . . .
H19C H 0.902654 -0.358267 0.990163 0.121 Uiso 1 1 calc R U . . .
C191 C 0.718(2) -0.3626(13) 0.9745(9) 0.070(5) Uani 1 1 d . U . . .
H19D H 0.748168 -0.404443 1.003317 0.105 Uiso 1 1 calc R U . . .
H19E H 0.739665 -0.385113 0.938868 0.105 Uiso 1 1 calc R U . . .
H19F H 0.643922 -0.344814 0.980422 0.105 Uiso 1 1 calc R U . . .
C192 C 0.698(3) -0.2238(15) 0.9340(10) 0.091(7) Uani 1 1 d . U . . .
H19G H 0.625478 -0.216744 0.939434 0.137 Uiso 1 1 calc R U . . .
H19H H 0.724309 -0.240507 0.897160 0.137 Uiso 1 1 calc R U . . .
H19I H 0.708285 -0.172204 0.938310 0.137 Uiso 1 1 calc R U . . .
C201 C 0.3308(16) -0.2194(12) 1.2439(9) 0.060(4) Uani 1 1 d . U . . .
C202 C 0.3716(18) -0.1758(16) 1.2785(11) 0.079(6) Uani 1 1 d . U . . .
H20A H 0.422770 -0.215388 1.300662 0.118 Uiso 1 1 calc R U . . .
H20B H 0.315955 -0.142850 1.302553 0.118 Uiso 1 1 calc R U . . .
H20C H 0.402928 -0.140239 1.255161 0.118 Uiso 1 1 calc R U . . .
C203 C 0.2604(17) -0.1596(13) 1.2046(9) 0.065(5) Uani 1 1 d . U . . .
H20D H 0.296741 -0.126221 1.182790 0.097 Uiso 1 1 calc R U . . .
H20E H 0.200967 -0.124437 1.225217 0.097 Uiso 1 1 calc R U . . .
H20F H 0.238115 -0.189612 1.180311 0.097 Uiso 1 1 calc R U . . .
C204 C 0.2758(19) -0.2707(15) 1.2798(11) 0.078(6) Uani 1 1 d . U . . .
H20G H 0.244806 -0.296147 1.256726 0.118 Uiso 1 1 calc R U . . .
H20H H 0.222559 -0.235767 1.304056 0.118 Uiso 1 1 calc R U . . .
H20I H 0.324541 -0.313043 1.301785 0.118 Uiso 1 1 calc R U . . .
C205 C 0.5215(19) -0.4463(12) 1.1577(10) 0.064(4) Uani 1 1 d . U . . .
C206 C 0.457(2) -0.3978(14) 1.1113(10) 0.073(5) Uani 1 1 d . U . . .
H20J H 0.398484 -0.354627 1.126134 0.110 Uiso 1 1 calc R U . . .
H20K H 0.434102 -0.434246 1.092985 0.110 Uiso 1 1 calc R U . . .
H20L H 0.498833 -0.373550 1.084878 0.110 Uiso 1 1 calc R U . . .
C207 C 0.455(2) -0.4757(15) 1.2030(11) 0.079(6) Uani 1 1 d . U . . .
H20M H 0.497085 -0.504858 1.233012 0.119 Uiso 1 1 calc R U . . .
H20N H 0.426849 -0.512358 1.188577 0.119 Uiso 1 1 calc R U . . .
H20O H 0.399996 -0.428800 1.216563 0.119 Uiso 1 1 calc R U . . .
C208 C 0.6084(19) -0.5182(13) 1.1360(12) 0.076(6) Uani 1 1 d . U . . .
H20P H 0.647385 -0.498662 1.105441 0.115 Uiso 1 1 calc R U . . .
H20Q H 0.580556 -0.556738 1.123412 0.115 Uiso 1 1 calc R U . . .
H20R H 0.653086 -0.545362 1.165131 0.115 Uiso 1 1 calc R U . . .
C209 C 0.6046(17) -0.4164(12) 1.3194(8) 0.059(4) Uani 1 1 d . U . . .
C210 C 0.6149(19) -0.3574(14) 1.3540(9) 0.067(5) Uani 1 1 d . U . . .
H21A H 0.628837 -0.312429 1.330941 0.101 Uiso 1 1 calc R U . . .
H21B H 0.671246 -0.384214 1.377192 0.101 Uiso 1 1 calc R U . . .
H21C H 0.551606 -0.336011 1.377119 0.101 Uiso 1 1 calc R U . . .
C211 C 0.565(2) -0.4783(14) 1.3556(10) 0.068(5) Uani 1 1 d . U . . .
H21D H 0.497169 -0.450314 1.372498 0.102 Uiso 1 1 calc R U . . .
H21E H 0.611547 -0.504462 1.384190 0.102 Uiso 1 1 calc R U . . .
H21F H 0.561461 -0.519785 1.333211 0.102 Uiso 1 1 calc R U . . .
C212 C 0.7020(17) -0.4578(14) 1.2862(9) 0.067(5) Uani 1 1 d . U . . .
H21G H 0.688952 -0.491570 1.260910 0.100 Uiso 1 1 calc R U . . .
H21H H 0.752932 -0.492096 1.310667 0.100 Uiso 1 1 calc R U . . .
H21I H 0.727359 -0.416529 1.265474 0.100 Uiso 1 1 calc R U . . .
C221 C 0.9847(19) -0.5377(13) 1.1770(11) 0.073(5) Uani 1 1 d . U . . .
C222 C 0.960(2) -0.5585(17) 1.1242(14) 0.100(8) Uani 1 1 d . U . . .
H22D H 0.889537 -0.559169 1.128005 0.150 Uiso 1 1 calc R U . . .
H22E H 1.006463 -0.612341 1.115392 0.150 Uiso 1 1 calc R U . . .
H22F H 0.966602 -0.517690 1.094928 0.150 Uiso 1 1 calc R U . . .
C223 C 0.956(3) -0.5858(16) 1.2264(15) 0.106(8) Uani 1 1 d . U . . .
H22G H 0.964618 -0.563923 1.259498 0.158 Uiso 1 1 calc R U . . .
H22H H 0.999146 -0.642990 1.225845 0.158 Uiso 1 1 calc R U . . .
H22I H 0.884303 -0.581987 1.226145 0.158 Uiso 1 1 calc R U . . .
C224 C 1.0954(18) -0.5485(13) 1.1706(11) 0.076(6) Uani 1 1 d . U . . .
H22J H 1.111151 -0.520042 1.136088 0.114 Uiso 1 1 calc R U . . .
H22K H 1.134959 -0.606593 1.170498 0.114 Uiso 1 1 calc R U . . .
H22L H 1.112928 -0.525852 1.201049 0.114 Uiso 1 1 calc R U . . .
C225 C 0.989(2) -0.4006(17) 1.3212(10) 0.090(6) Uani 1 1 d . U . . .
C226 C 0.924(3) -0.428(2) 1.3692(13) 0.122(9) Uani 1 1 d . U . . .
H22M H 0.852367 -0.393848 1.367322 0.183 Uiso 1 1 calc R U . . .
H22N H 0.947400 -0.422417 1.403923 0.183 Uiso 1 1 calc R U . . .
H22O H 0.930476 -0.485000 1.366740 0.183 Uiso 1 1 calc R U . . .
C227 C 1.101(2) -0.4500(19) 1.3232(13) 0.104(9) Uani 1 1 d . U . . .
H22P H 1.109135 -0.508083 1.328104 0.156 Uiso 1 1 calc R U . . .
H22Q H 1.127933 -0.435132 1.353827 0.156 Uiso 1 1 calc R U . . .
H22R H 1.138315 -0.438716 1.288962 0.156 Uiso 1 1 calc R U . . .
C228 C 0.973(3) -0.3123(17) 1.3195(12) 0.101(8) Uani 1 1 d . U . . .
H22S H 1.017274 -0.297386 1.289807 0.152 Uiso 1 1 calc R U . . .
H22T H 0.988339 -0.299504 1.354339 0.152 Uiso 1 1 calc R U . . .
H22U H 0.901495 -0.281503 1.313239 0.152 Uiso 1 1 calc R U . . .
C229 C 1.058(2) -0.3086(15) 1.1444(12) 0.079(5) Uani 1 1 d . U . . .
C230 C 1.173(2) -0.3455(17) 1.1360(13) 0.090(7) Uani 1 1 d . U . . .
H23D H 1.203811 -0.342561 1.169120 0.134 Uiso 1 1 calc R U . . .
H23E H 1.198698 -0.315251 1.105212 0.134 Uiso 1 1 calc R U . . .
H23F H 1.191917 -0.402581 1.128151 0.134 Uiso 1 1 calc R U . . .
C231 C 1.0290(19) -0.2248(15) 1.1636(12) 0.079(6) Uani 1 1 d . U . . .
H23G H 0.958162 -0.208064 1.179114 0.118 Uiso 1 1 calc R U . . .
H23H H 1.036370 -0.186419 1.132661 0.118 Uiso 1 1 calc R U . . .
H23I H 1.073554 -0.225286 1.191555 0.118 Uiso 1 1 calc R U . . .
C232 C 1.005(2) -0.3110(16) 1.0972(12) 0.083(6) Uani 1 1 d . U . . .
H23J H 1.016312 -0.367724 1.090816 0.125 Uiso 1 1 calc R U . . .
H23K H 1.030347 -0.283918 1.064809 0.125 Uiso 1 1 calc R U . . .
H23L H 0.931497 -0.282820 1.104551 0.125 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 U2 3.40827(9) . ?
U1 Rb1 3.7558(18) . ?
U1 O1 2.221(12) . ?
U1 O1A 2.165(13) . ?
U1 O1B 2.20(2) . ?
U1 O21 2.215(11) . ?
U1 O41 2.201(13) . ?
U1 N1A 2.17(3) . ?
U1 N1B 2.49(7) . ?
U1 N2A 2.13(3) . ?
U1 N2B 2.13(6) . ?
U2 Rb2 3.7510(19) . ?
U2 O1A 2.133(15) . ?
U2 O1B 2.18(2) . ?
U2 O61 2.208(13) . ?
U2 O81 2.224(13) . ?
U2 O101 2.192(15) . ?
U2 N1A 2.24(2) . ?
U2 N1B 2.31(6) . ?
U2 N2A 2.18(2) . ?
U2 N2B 2.22(5) . ?
Rb1 Si1 3.594(5) . ?
Rb1 Si2 3.602(6) . ?
Rb1 Si3 3.585(6) . ?
Rb1 O1 2.970(12) . ?
Rb1 O4 2.838(13) . ?
Rb1 O21 2.990(15) . ?
Rb1 O23 2.785(14) . ?
Rb1 O41 3.075(13) . ?
Rb1 O42 2.809(14) . ?
Rb2 Si4 3.603(5) . ?
Rb2 Si5 3.545(7) . ?
Rb2 Si6 3.659(6) . ?
Rb2 O61 3.007(13) . ?
Rb2 O64 2.819(12) . ?
Rb2 O81 2.998(16) . ?
Rb2 O83 2.827(18) . ?
Rb2 O101 3.101(14) . ?
Rb2 O102 2.814(16) . ?
Rb2 C101 3.75(2) . ?
Si1 O1 1.590(12) . ?
Si1 O2 1.613(15) . ?
Si1 O3 1.605(17) . ?
Si1 O4 1.647(13) . ?
Si2 O21 1.605(12) . ?
Si2 O22 1.630(14) . ?
Si2 O23 1.636(15) . ?
Si2 O24 1.626(14) . ?
Si3 O41 1.608(14) . ?
Si3 O42 1.644(14) . ?
Si3 O43 1.648(16) . ?
Si3 O44 1.617(16) . ?
Si4 O61 1.597(14) . ?
Si4 O62 1.623(16) . ?
Si4 O63 1.610(17) . ?
Si4 O64 1.635(13) . ?
Si5 O81 1.587(14) . ?
Si5 O82 1.59(2) . ?
Si5 O83 1.629(17) . ?
Si5 O84 1.64(2) . ?
Si6 O101 1.623(16) . ?
Si6 O102 1.637(15) . ?
Si6 O103 1.639(16) . ?
Si6 O104 1.595(15) . ?
O2 C1 1.46(2) . ?
O3 C5 1.45(3) . ?
O4 C9 1.45(2) . ?
O22 C21 1.44(3) . ?
O23 C25 1.47(2) . ?
O24 C29 1.45(2) . ?
O42 C41 1.46(2) . ?
O43 C45 1.40(3) . ?
O44 C49 1.47(3) . ?
O62 C61 1.45(3) . ?
O63 C65 1.43(2) . ?
O64 C69 1.47(2) . ?
O82 C81 1.45(3) . ?
O83 C85 1.44(2) . ?
O84 C89 1.39(3) . ?
O102 C101 1.44(3) . ?
O103 C105 1.43(3) . ?
O104 C109 1.44(2) . ?
N1A N2A 1.420(14) . ?
N1B N2B 1.391(14) . ?
C1 C3 1.47(3) . ?
C1 C4 1.47(4) . ?
C1 C110 1.47(4) . ?
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 1.45(4) . ?
C5 C7 1.57(4) . ?
C5 C8 1.54(4) . ?
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 1.49(4) . ?
C9 C11 1.54(3) . ?
C9 C12 1.51(4) . ?
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 1.51(3) . ?
C21 C23 1.49(3) . ?
C21 C24 1.52(3) . ?
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 1.53(4) . ?
C25 C27 1.47(4) . ?
C25 C28 1.56(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.49(3) . ?
C29 C31 1.50(3) . ?
C29 C32 1.52(3) . ?
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 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C109 1.51(3) . ?
C41 C42 1.53(3) . ?
C41 C43 1.52(3) . ?
C41 C44 1.46(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 1.50(3) . ?
C45 C47 1.51(3) . ?
C45 C48 1.52(3) . ?
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 1.47(3) . ?
C49 C51 1.52(3) . ?
C49 C52 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 1.52(4) . ?
C61 C63 1.50(4) . ?
C61 C64 1.53(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 C66 1.49(2) . ?
C65 C67 1.49(2) . ?
C65 C68 1.55(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 1.48(3) . ?
C69 C71 1.50(4) . ?
C69 C72 1.53(3) . ?
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 1.49(4) . ?
C81 C83 1.51(4) . ?
C81 C84 1.45(4) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.54(4) . ?
C85 C87 1.48(5) . ?
C85 C88 1.52(5) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.49(4) . ?
C89 C91 1.51(4) . ?
C89 C92 1.53(4) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C101 C102 1.53(2) . ?
C101 C103 1.53(2) . ?
C101 C104 1.51(2) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 C106 1.53(2) . ?
C105 C107 1.53(2) . ?
C105 C108 1.49(2) . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C109 C111 1.49(4) . ?
C109 C112 1.49(3) . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C112 H11L 0.9800 . ?
U3 U4 3.41021(8) . ?
U3 Rb3 3.7504(15) . ?
U3 O2A 2.143(15) . ?
U3 O2B 2.19(2) . ?
U3 O121 2.206(12) . ?
U3 O141 2.216(13) . ?
U3 O161 2.216(10) . ?
U3 N3A 2.19(3) . ?
U3 N3B 2.15(4) . ?
U3 N4A 2.24(2) . ?
U3 N4B 2.18(5) . ?
U4 Rb4 3.7585(16) . ?
U4 O2A 2.176(15) . ?
U4 O2B 2.16(2) . ?
U4 O181 2.190(12) . ?
U4 O201 2.201(12) . ?
U4 O221 2.212(11) . ?
U4 N3A 2.25(3) . ?
U4 N3B 2.20(5) . ?
U4 N4A 2.11(3) . ?
U4 N4B 2.16(5) . ?
Rb3 Si7 3.596(5) . ?
Rb3 Si8 3.583(6) . ?
Rb3 Si9 3.577(5) . ?
Rb3 O121 3.042(13) . ?
Rb3 O124 2.769(13) . ?
Rb3 O141 2.996(12) . ?
Rb3 O143 2.751(14) . ?
Rb3 O161 3.034(12) . ?
Rb3 O164 2.763(12) . ?
Rb3 C145 3.73(2) . ?
Rb4 Si10 3.582(5) . ?
Rb4 Si11 3.624(6) . ?
Rb4 Si12 3.548(6) . ?
Rb4 O181 2.992(13) . ?
Rb4 O184 2.822(14) . ?
Rb4 O201 3.063(12) . ?
Rb4 O203 2.805(14) . ?
Rb4 O221 2.986(13) . ?
Rb4 O222 2.783(13) . ?
Si7 O121 1.613(14) . ?
Si7 O122 1.607(16) . ?
Si7 O123 1.610(14) . ?
Si7 O124 1.657(12) . ?
Si8 O141 1.620(15) . ?
Si8 O142 1.631(14) . ?
Si8 O143 1.634(13) . ?
Si8 O144 1.592(16) . ?
Si9 O161 1.593(11) . ?
Si9 O162 1.614(14) . ?
Si9 O163 1.611(14) . ?
Si9 O164 1.648(12) . ?
Si10 O181 1.622(14) . ?
Si10 O182 1.596(18) . ?
Si10 O183 1.609(15) . ?
Si10 O184 1.626(13) . ?
Si11 O201 1.609(14) . ?
Si11 O202 1.630(13) . ?
Si11 O203 1.651(12) . ?
Si11 O204 1.627(14) . ?
Si12 O221 1.586(12) . ?
Si12 O222 1.636(14) . ?
Si12 O223 1.643(17) . ?
Si12 O224 1.602(19) . ?
O122 C121 1.44(3) . ?
O123 C125 1.44(2) . ?
O124 C129 1.47(2) . ?
O142 C141 1.44(2) . ?
O143 C145 1.46(2) . ?
O144 C149 1.45(3) . ?
O162 C161 1.44(2) . ?
O163 C165 1.43(3) . ?
O164 C169 1.459(19) . ?
O182 C181 1.44(3) . ?
O183 C185 1.46(3) . ?
O184 C189 1.45(2) . ?
O202 C201 1.45(2) . ?
O203 C205 1.45(2) . ?
O204 C209 1.47(2) . ?
O222 C221 1.46(2) . ?
O223 C225 1.43(3) . ?
O224 C229 1.47(3) . ?
N3A N4A 1.403(14) . ?
N3B N4B 1.407(14) . ?
C121 C122 1.49(3) . ?
C121 C123 1.51(4) . ?
C121 C124 1.55(3) . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C125 C126 1.49(2) . ?
C125 C127 1.52(2) . ?
C125 C128 1.50(2) . ?
C126 H12M 0.9800 . ?
C126 H12N 0.9800 . ?
C126 H12O 0.9800 . ?
C127 H12P 0.9800 . ?
C127 H12Q 0.9800 . ?
C127 H12R 0.9800 . ?
C128 H12S 0.9800 . ?
C128 H12T 0.9800 . ?
C128 H12U 0.9800 . ?
C129 C130 1.54(3) . ?
C129 C131 1.52(3) . ?
C129 C132 1.49(3) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C141 C142 1.51(3) . ?
C141 C143 1.50(3) . ?
C141 C144 1.53(3) . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
C145 C146 1.52(3) . ?
C145 C147 1.49(4) . ?
C145 C148 1.52(3) . ?
C146 H14J 0.9800 . ?
C146 H14K 0.9800 . ?
C146 H14L 0.9800 . ?
C147 H14M 0.9800 . ?
C147 H14N 0.9800 . ?
C147 H14O 0.9800 . ?
C148 H14P 0.9800 . ?
C148 H14Q 0.9800 . ?
C148 H14R 0.9800 . ?
C149 C150 1.52(4) . ?
C149 C151 1.50(3) . ?
C149 C152 1.50(4) . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C152 H15I 0.9800 . ?
C161 C162 1.50(3) . ?
C161 C163 1.51(3) . ?
C161 C164 1.53(3) . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?
C165 C166 1.52(3) . ?
C165 C167 1.49(3) . ?
C165 C168 1.53(3) . ?
C166 H16J 0.9800 . ?
C166 H16K 0.9800 . ?
C166 H16L 0.9800 . ?
C167 H16M 0.9800 . ?
C167 H16N 0.9800 . ?
C167 H16O 0.9800 . ?
C168 H16P 0.9800 . ?
C168 H16Q 0.9800 . ?
C168 H16R 0.9800 . ?
C169 C170 1.50(3) . ?
C169 C171 1.54(3) . ?
C169 C172 1.51(3) . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C172 H17G 0.9800 . ?
C172 H17H 0.9800 . ?
C172 H17I 0.9800 . ?
C181 C182 1.55(2) . ?
C181 C183 1.50(2) . ?
C181 C184 1.49(2) . ?
C182 H18A 0.9800 . ?
C182 H18B 0.9800 . ?
C182 H18C 0.9800 . ?
C183 H18D 0.9800 . ?
C183 H18E 0.9800 . ?
C183 H18F 0.9800 . ?
C184 H18G 0.9800 . ?
C184 H18H 0.9800 . ?
C184 H18I 0.9800 . ?
C185 C186 1.53(3) . ?
C185 C187 1.51(3) . ?
C185 C188 1.53(4) . ?
C186 H18J 0.9800 . ?
C186 H18K 0.9800 . ?
C186 H18L 0.9800 . ?
C187 H18M 0.9800 . ?
C187 H18N 0.9800 . ?
C187 H18O 0.9800 . ?
C188 H18P 0.9800 . ?
C188 H18Q 0.9800 . ?
C188 H18R 0.9800 . ?
C189 C190 1.51(4) . ?
C189 C191 1.55(3) . ?
C189 C192 1.52(3) . ?
C190 H19A 0.9800 . ?
C190 H19B 0.9800 . ?
C190 H19C 0.9800 . ?
C191 H19D 0.9800 . ?
C191 H19E 0.9800 . ?
C191 H19F 0.9800 . ?
C192 H19G 0.9800 . ?
C192 H19H 0.9800 . ?
C192 H19I 0.9800 . ?
C201 C202 1.48(3) . ?
C201 C203 1.52(3) . ?
C201 C204 1.52(3) . ?
C202 H20A 0.9800 . ?
C202 H20B 0.9800 . ?
C202 H20C 0.9800 . ?
C203 H20D 0.9800 . ?
C203 H20E 0.9800 . ?
C203 H20F 0.9800 . ?
C204 H20G 0.9800 . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C205 C206 1.53(3) . ?
C205 C207 1.53(4) . ?
C205 C208 1.52(3) . ?
C206 H20J 0.9800 . ?
C206 H20K 0.9800 . ?
C206 H20L 0.9800 . ?
C207 H20M 0.9800 . ?
C207 H20N 0.9800 . ?
C207 H20O 0.9800 . ?
C208 H20P 0.9800 . ?
C208 H20Q 0.9800 . ?
C208 H20R 0.9800 . ?
C209 C210 1.47(3) . ?
C209 C211 1.54(3) . ?
C209 C212 1.51(3) . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
C212 H21G 0.9800 . ?
C212 H21H 0.9800 . ?
C212 H21I 0.9800 . ?
C221 C222 1.50(4) . ?
C221 C223 1.50(4) . ?
C221 C224 1.49(4) . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
C223 H22I 0.9800 . ?
C224 H22J 0.9800 . ?
C224 H22K 0.9800 . ?
C224 H22L 0.9800 . ?
C225 C226 1.55(5) . ?
C225 C227 1.51(4) . ?
C225 C228 1.48(4) . ?
C226 H22M 0.9800 . ?
C226 H22N 0.9800 . ?
C226 H22O 0.9800 . ?
C227 H22P 0.9800 . ?
C227 H22Q 0.9800 . ?
C227 H22R 0.9800 . ?
C228 H22S 0.9800 . ?
C228 H22T 0.9800 . ?
C228 H22U 0.9800 . ?
C229 C230 1.52(4) . ?
C229 C231 1.50(3) . ?
C229 C232 1.47(4) . ?
C230 H23D 0.9800 . ?
C230 H23E 0.9800 . ?
C230 H23F 0.9800 . ?
C231 H23G 0.9800 . ?
C231 H23H 0.9800 . ?
C231 H23I 0.9800 . ?
C232 H23J 0.9800 . ?
C232 H23K 0.9800 . ?
C232 H23L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
U2 U1 Rb1 175.68(3) . . ?
O1 U1 U2 123.6(3) . . ?
O1 U1 Rb1 52.2(3) . . ?
O1 U1 N1B 135.1(15) . . ?
O1A U1 U2 37.2(4) . . ?
O1A U1 Rb1 139.0(4) . . ?
O1A U1 O1 94.8(6) . . ?
O1A U1 O21 163.7(7) . . ?
O1A U1 O41 109.0(8) . . ?
O1A U1 N1A 73.8(7) . . ?
O1B U1 U2 38.6(6) . . ?
O1B U1 Rb1 143.0(6) . . ?
O1B U1 O1 140.3(11) . . ?
O1B U1 O21 132.1(11) . . ?
O1B U1 N1B 63.3(17) . . ?
O21 U1 U2 130.4(4) . . ?
O21 U1 Rb1 52.7(4) . . ?
O21 U1 O1 87.3(5) . . ?
O21 U1 N1B 87.9(14) . . ?
O41 U1 U2 126.0(3) . . ?
O41 U1 Rb1 55.0(3) . . ?
O41 U1 O1 89.3(5) . . ?
O41 U1 O1B 88.1(7) . . ?
O41 U1 O21 87.2(5) . . ?
O41 U1 N1B 134.9(15) . . ?
N1A U1 U2 40.2(6) . . ?
N1A U1 Rb1 144.1(6) . . ?
N1A U1 O1 161.4(7) . . ?
N1A U1 O21 99.6(7) . . ?
N1A U1 O41 108.1(7) . . ?
N1B U1 U2 42.6(13) . . ?
N1B U1 Rb1 140.6(13) . . ?
N2A U1 U2 38.3(6) . . ?
N2A U1 Rb1 143.8(6) . . ?
N2A U1 O1 124.4(8) . . ?
N2A U1 O1A 72.4(8) . . ?
N2A U1 O21 93.0(7) . . ?
N2A U1 O41 146.2(8) . . ?
N2A U1 N1A 38.5(5) . . ?
N2B U1 U2 39.4(13) . . ?
N2B U1 Rb1 140.1(14) . . ?
N2B U1 O1 104.2(15) . . ?
N2B U1 O1B 76.6(15) . . ?
N2B U1 O21 100.9(13) . . ?
N2B U1 O41 164.5(14) . . ?
N2B U1 N1B 33.9(10) . . ?
U1 U2 Rb2 179.31(3) . . ?
O1A U2 U1 37.9(4) . . ?
O1A U2 Rb2 141.8(4) . . ?
O1A U2 O61 157.2(8) . . ?
O1A U2 O81 94.4(6) . . ?
O1A U2 O101 113.3(8) . . ?
O1A U2 N1A 72.9(8) . . ?
O1A U2 N2A 72.1(9) . . ?
O1B U2 U1 39.2(6) . . ?
O1B U2 Rb2 141.4(6) . . ?
O1B U2 O61 107.2(10) . . ?
O1B U2 O81 98.1(9) . . ?
O1B U2 O101 161.6(8) . . ?
O1B U2 N1B 67(2) . . ?
O1B U2 N2B 75.3(16) . . ?
O61 U2 U1 127.3(3) . . ?
O61 U2 Rb2 53.3(3) . . ?
O61 U2 O81 87.2(6) . . ?
O61 U2 N1A 89.0(7) . . ?
O61 U2 N1B 87.3(14) . . ?
O61 U2 N2B 118.8(14) . . ?
O81 U2 U1 127.0(4) . . ?
O81 U2 Rb2 53.0(4) . . ?
O81 U2 N1A 131.1(8) . . ?
O81 U2 N1B 161.7(17) . . ?
O101 U2 U1 123.7(4) . . ?
O101 U2 Rb2 55.7(4) . . ?
O101 U2 O61 89.4(6) . . ?
O101 U2 O81 90.4(5) . . ?
O101 U2 N1A 138.3(7) . . ?
O101 U2 N1B 107.0(18) . . ?
O101 U2 N2B 89.9(15) . . ?
N1A U2 U1 38.6(7) . . ?
N1A U2 Rb2 142.1(7) . . ?
N1B U2 U1 47.0(16) . . ?
N1B U2 Rb2 133.3(16) . . ?
N2A U2 U1 37.3(8) . . ?
N2A U2 Rb2 142.7(8) . . ?
N2A U2 O61 101.9(9) . . ?
N2A U2 O81 163.9(8) . . ?
N2A U2 O101 102.8(8) . . ?
N2A U2 N1A 37.4(4) . . ?
N2B U2 U1 37.5(15) . . ?
N2B U2 Rb2 142.2(15) . . ?
N2B U2 O81 154.0(14) . . ?
N2B U2 N1B 35.7(7) . . ?
Si1 Rb1 U1 62.11(8) . . ?
Si1 Rb1 Si2 97.81(13) . . ?
Si2 Rb1 U1 62.15(8) . . ?
Si3 Rb1 U1 62.42(9) . . ?
Si3 Rb1 Si1 102.49(13) . . ?
Si3 Rb1 Si2 99.75(13) . . ?
O1 Rb1 U1 36.2(2) . . ?
O1 Rb1 Si1 25.9(2) . . ?
O1 Rb1 Si2 82.2(3) . . ?
O1 Rb1 Si3 85.0(3) . . ?
O1 Rb1 O21 61.8(3) . . ?
O1 Rb1 O41 61.9(3) . . ?
O4 Rb1 U1 88.4(3) . . ?
O4 Rb1 Si1 26.5(3) . . ?
O4 Rb1 Si2 110.2(3) . . ?
O4 Rb1 Si3 121.1(3) . . ?
O4 Rb1 O1 52.3(3) . . ?
O4 Rb1 O21 104.4(4) . . ?
O4 Rb1 O41 108.5(3) . . ?
O21 Rb1 U1 36.1(2) . . ?
O21 Rb1 Si1 83.5(3) . . ?
O21 Rb1 Si2 26.1(2) . . ?
O21 Rb1 Si3 81.7(3) . . ?
O21 Rb1 O41 60.3(4) . . ?
O23 Rb1 U1 88.0(3) . . ?
O23 Rb1 Si1 111.0(3) . . ?
O23 Rb1 Si2 25.9(3) . . ?
O23 Rb1 Si3 116.4(3) . . ?
O23 Rb1 O1 103.1(4) . . ?
O23 Rb1 O4 112.0(4) . . ?
O23 Rb1 O21 52.0(3) . . ?
O23 Rb1 O41 106.7(4) . . ?
O23 Rb1 O42 111.7(4) . . ?
O41 Rb1 U1 35.9(2) . . ?
O41 Rb1 Si1 84.1(2) . . ?
O41 Rb1 Si2 83.5(3) . . ?
O41 Rb1 Si3 26.6(3) . . ?
O42 Rb1 U1 87.2(3) . . ?
O42 Rb1 Si1 125.4(3) . . ?
O42 Rb1 Si2 106.2(3) . . ?
O42 Rb1 Si3 26.4(3) . . ?
O42 Rb1 O1 111.1(4) . . ?
O42 Rb1 O4 135.9(4) . . ?
O42 Rb1 O21 97.4(4) . . ?
O42 Rb1 O41 52.1(4) . . ?
Si4 Rb2 U2 62.04(9) . . ?
Si4 Rb2 Si6 99.16(12) . . ?
Si4 Rb2 C101 118.4(3) . . ?
Si5 Rb2 U2 62.76(8) . . ?
Si5 Rb2 Si4 99.04(14) . . ?
Si5 Rb2 Si6 101.85(15) . . ?
Si5 Rb2 C101 130.2(4) . . ?
Si6 Rb2 U2 61.84(9) . . ?
Si6 Rb2 C101 44.2(3) . . ?
O61 Rb2 U2 36.1(3) . . ?
O61 Rb2 Si4 26.0(3) . . ?
O61 Rb2 Si5 83.9(3) . . ?
O61 Rb2 Si6 81.8(3) . . ?
O61 Rb2 O101 60.8(4) . . ?
O61 Rb2 C101 115.8(4) . . ?
O64 Rb2 U2 87.9(3) . . ?
O64 Rb2 Si4 26.0(3) . . ?
O64 Rb2 Si5 111.0(3) . . ?
O64 Rb2 Si6 117.1(3) . . ?
O64 Rb2 O61 52.0(4) . . ?
O64 Rb2 O81 102.1(4) . . ?
O64 Rb2 O83 124.3(5) . . ?
O64 Rb2 O101 107.5(3) . . ?
O64 Rb2 C101 117.0(5) . . ?
O81 Rb2 U2 36.4(2) . . ?
O81 Rb2 Si4 82.0(3) . . ?
O81 Rb2 Si5 26.4(3) . . ?
O81 Rb2 Si6 84.9(3) . . ?
O81 Rb2 O61 61.2(4) . . ?
O81 Rb2 O101 61.8(4) . . ?
O81 Rb2 C101 125.1(5) . . ?
O83 Rb2 U2 87.9(3) . . ?
O83 Rb2 Si4 121.5(4) . . ?
O83 Rb2 Si5 26.7(3) . . ?
O83 Rb2 Si6 109.1(4) . . ?
O83 Rb2 O61 110.2(5) . . ?
O83 Rb2 O81 52.3(4) . . ?
O83 Rb2 O101 100.3(5) . . ?
O83 Rb2 C101 117.5(5) . . ?
O101 Rb2 U2 35.7(3) . . ?
O101 Rb2 Si4 83.6(2) . . ?
O101 Rb2 Si5 83.8(3) . . ?
O101 Rb2 Si6 26.1(3) . . ?
O101 Rb2 C101 70.3(4) . . ?
O102 Rb2 U2 87.1(3) . . ?
O102 Rb2 Si4 114.2(3) . . ?
O102 Rb2 Si5 116.8(4) . . ?
O102 Rb2 Si6 25.2(3) . . ?
O102 Rb2 O61 103.3(4) . . ?
O102 Rb2 O64 122.5(4) . . ?
O102 Rb2 O81 106.6(5) . . ?
O102 Rb2 O83 112.6(5) . . ?
O102 Rb2 O101 51.4(4) . . ?
O102 Rb2 C101 19.4(5) . . ?
C101 Rb2 U2 105.7(3) . . ?
O1 Si1 Rb1 54.6(5) . . ?
O1 Si1 O2 115.3(8) . . ?
O1 Si1 O3 113.7(8) . . ?
O1 Si1 O4 104.6(7) . . ?
O2 Si1 Rb1 120.3(6) . . ?
O2 Si1 O4 105.4(8) . . ?
O3 Si1 Rb1 132.6(5) . . ?
O3 Si1 O2 106.3(8) . . ?
O3 Si1 O4 111.3(8) . . ?
O4 Si1 Rb1 50.2(5) . . ?
O21 Si2 Rb1 55.1(6) . . ?
O21 Si2 O22 114.9(7) . . ?
O21 Si2 O23 103.1(8) . . ?
O21 Si2 O24 114.5(7) . . ?
O22 Si2 Rb1 124.1(6) . . ?
O22 Si2 O23 106.8(8) . . ?
O23 Si2 Rb1 48.0(5) . . ?
O24 Si2 Rb1 129.7(6) . . ?
O24 Si2 O22 105.2(8) . . ?
O24 Si2 O23 112.3(7) . . ?
O41 Si3 Rb1 58.8(5) . . ?
O41 Si3 O42 105.8(7) . . ?
O41 Si3 O43 114.5(9) . . ?
O41 Si3 O44 116.9(8) . . ?
O42 Si3 Rb1 49.4(5) . . ?
O42 Si3 O43 102.1(8) . . ?
O43 Si3 Rb1 133.4(6) . . ?
O44 Si3 Rb1 118.6(6) . . ?
O44 Si3 O42 111.1(8) . . ?
O44 Si3 O43 105.5(9) . . ?
O61 Si4 Rb2 55.7(5) . . ?
O61 Si4 O62 114.8(8) . . ?
O61 Si4 O63 114.3(10) . . ?
O61 Si4 O64 104.7(7) . . ?
O62 Si4 Rb2 126.2(6) . . ?
O62 Si4 O64 111.0(9) . . ?
O63 Si4 Rb2 125.9(6) . . ?
O63 Si4 O62 106.7(8) . . ?
O63 Si4 O64 105.0(8) . . ?
O64 Si4 Rb2 49.1(5) . . ?
O81 Si5 Rb2 57.2(6) . . ?
O81 Si5 O82 117.3(9) . . ?
O81 Si5 O83 106.1(9) . . ?
O81 Si5 O84 112.2(9) . . ?
O82 Si5 Rb2 124.2(9) . . ?
O82 Si5 O83 115.5(11) . . ?
O82 Si5 O84 102.7(12) . . ?
O83 Si5 Rb2 51.2(6) . . ?
O83 Si5 O84 102.0(10) . . ?
O84 Si5 Rb2 132.0(8) . . ?
O101 Si6 Rb2 57.4(5) . . ?
O101 Si6 O102 104.4(8) . . ?
O101 Si6 O103 113.7(9) . . ?
O102 Si6 Rb2 47.1(6) . . ?
O102 Si6 O103 110.3(8) . . ?
O103 Si6 Rb2 129.4(6) . . ?
O104 Si6 Rb2 122.6(6) . . ?
O104 Si6 O101 116.1(7) . . ?
O104 Si6 O102 105.7(9) . . ?
O104 Si6 O103 106.2(9) . . ?
U1 O1 Rb1 91.5(4) . . ?
Si1 O1 U1 168.9(8) . . ?
Si1 O1 Rb1 99.6(6) . . ?
U2 O1A U1 104.9(7) . . ?
U2 O1B U1 102.2(10) . . ?
C1 O2 Si1 131.3(15) . . ?
C5 O3 Si1 130.8(14) . . ?
Si1 O4 Rb1 103.3(6) . . ?
C9 O4 Rb1 124.5(12) . . ?
C9 O4 Si1 129.5(12) . . ?
U1 O21 Rb1 91.1(5) . . ?
Si2 O21 U1 168.0(9) . . ?
Si2 O21 Rb1 98.7(6) . . ?
C21 O22 Si2 134.1(14) . . ?
Si2 O23 Rb1 106.2(5) . . ?
C25 O23 Rb1 122.4(14) . . ?
C25 O23 Si2 130.0(16) . . ?
C29 O24 Si2 132.3(13) . . ?
U1 O41 Rb1 89.2(4) . . ?
Si3 O41 U1 175.4(9) . . ?
Si3 O41 Rb1 94.7(6) . . ?
Si3 O42 Rb1 104.2(6) . . ?
C41 O42 Rb1 124.9(11) . . ?
C41 O42 Si3 130.6(13) . . ?
C45 O43 Si3 128.4(19) . . ?
C49 O44 Si3 127.9(14) . . ?
U2 O61 Rb2 90.7(4) . . ?
Si4 O61 U2 170.2(9) . . ?
Si4 O61 Rb2 98.3(6) . . ?
C61 O62 Si4 131.2(13) . . ?
C65 O63 Si4 133.5(15) . . ?
Si4 O64 Rb2 104.8(6) . . ?
C69 O64 Rb2 123.9(10) . . ?
C69 O64 Si4 131.1(12) . . ?
U2 O81 Rb2 90.6(5) . . ?
Si5 O81 U2 172.6(10) . . ?
Si5 O81 Rb2 96.4(7) . . ?
C81 O82 Si5 132.3(19) . . ?
Si5 O83 Rb2 102.0(6) . . ?
C85 O83 Rb2 124.8(17) . . ?
C85 O83 Si5 132.9(18) . . ?
C89 O84 Si5 134.7(18) . . ?
U2 O101 Rb2 88.5(5) . . ?
Si6 O101 U2 173.4(8) . . ?
Si6 O101 Rb2 96.5(6) . . ?
Si6 O102 Rb2 107.6(7) . . ?
C101 O102 Rb2 120.1(12) . . ?
C101 O102 Si6 129.9(14) . . ?
C105 O103 Si6 131.2(16) . . ?
C109 O104 Si6 137.0(15) . . ?
U1 N1A U2 101.2(9) . . ?
N2A N1A U1 69.5(16) . . ?
N2A N1A U2 68.9(13) . . ?
U2 N1B U1 90(2) . . ?
N2B N1B U1 59(3) . . ?
N2B N1B U2 69(3) . . ?
U1 N2A U2 104.4(10) . . ?
N1A N2A U1 71.9(16) . . ?
N1A N2A U2 73.7(13) . . ?
U1 N2B U2 103(2) . . ?
N1B N2B U1 87(4) . . ?
N1B N2B U2 75(3) . . ?
O2 C1 C3 109.2(17) . . ?
O2 C1 C4 109.0(19) . . ?
O2 C1 C110 106(2) . . ?
C3 C1 C4 113(2) . . ?
C3 C1 C110 108(2) . . ?
C110 C1 C4 111(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6 111(2) . . ?
O3 C5 C7 105(2) . . ?
O3 C5 C8 110(2) . . ?
C6 C5 C7 114(3) . . ?
C6 C5 C8 112(3) . . ?
C8 C5 C7 104(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C10 109(2) . . ?
O4 C9 C11 104.7(18) . . ?
O4 C9 C12 112(2) . . ?
C10 C9 C11 110(2) . . ?
C10 C9 C12 111(2) . . ?
C12 C9 C11 109(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O22 C21 C22 109.5(17) . . ?
O22 C21 C23 103.9(19) . . ?
O22 C21 C24 108.8(18) . . ?
C22 C21 C24 110(2) . . ?
C23 C21 C22 112(2) . . ?
C23 C21 C24 112.0(18) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 106.9(17) . . ?
O23 C25 C27 112(2) . . ?
O23 C25 C28 104(2) . . ?
C26 C25 C28 112(3) . . ?
C27 C25 C26 113(3) . . ?
C27 C25 C28 109(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C30 104.4(18) . . ?
O24 C29 C31 109.4(17) . . ?
O24 C29 C32 107.6(17) . . ?
C30 C29 C31 110(2) . . ?
C30 C29 C32 114(2) . . ?
C31 C29 C32 111(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C109 C37 H37A 109.5 . . ?
C109 C37 H37B 109.5 . . ?
C109 C37 H37C 109.5 . . ?
O42 C41 C42 104.3(17) . . ?
O42 C41 C43 106.6(18) . . ?
O42 C41 C44 112.4(17) . . ?
C43 C41 C42 108.3(19) . . ?
C44 C41 C42 111(2) . . ?
C44 C41 C43 114(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C46 107(3) . . ?
O43 C45 C47 112(3) . . ?
O43 C45 C48 119(3) . . ?
C46 C45 C47 107(2) . . ?
C46 C45 C48 107(2) . . ?
C47 C45 C48 105(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C51 107(2) . . ?
O44 C49 C52 103.1(18) . . ?
C50 C49 O44 112.9(16) . . ?
C50 C49 C51 110(2) . . ?
C50 C49 C52 114(2) . . ?
C52 C49 C51 109.9(18) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O62 C61 C62 111.8(19) . . ?
O62 C61 C63 105(2) . . ?
O62 C61 C64 107(2) . . ?
C62 C61 C64 110(2) . . ?
C63 C61 C62 111(3) . . ?
C63 C61 C64 112(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C66 111.7(19) . . ?
O63 C65 C67 109(2) . . ?
O63 C65 C68 110(2) . . ?
C66 C65 C68 107.6(18) . . ?
C67 C65 C66 111.3(18) . . ?
C67 C65 C68 106.9(17) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O64 C69 C70 105.7(18) . . ?
O64 C69 C71 107(2) . . ?
O64 C69 C72 111.6(17) . . ?
C70 C69 C71 111(2) . . ?
C70 C69 C72 112(2) . . ?
C71 C69 C72 110(2) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O82 C81 C82 107(2) . . ?
O82 C81 C83 101(2) . . ?
C82 C81 C83 110(3) . . ?
C84 C81 O82 112(3) . . ?
C84 C81 C82 111(3) . . ?
C84 C81 C83 115(3) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O83 C85 C86 112(2) . . ?
O83 C85 C87 103(2) . . ?
O83 C85 C88 105(2) . . ?
C87 C85 C86 109(3) . . ?
C87 C85 C88 120(3) . . ?
C88 C85 C86 108(3) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O84 C89 C90 114(2) . . ?
O84 C89 C91 112(2) . . ?
O84 C89 C92 106(3) . . ?
C90 C89 C91 111(3) . . ?
C90 C89 C92 107(2) . . ?
C91 C89 C92 106(2) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O102 C101 Rb2 40.5(9) . . ?
O102 C101 C102 106.2(18) . . ?
O102 C101 C103 111(2) . . ?
O102 C101 C104 109.6(18) . . ?
C102 C101 Rb2 75.3(12) . . ?
C102 C101 C103 109.5(15) . . ?
C103 C101 Rb2 148.1(17) . . ?
C104 C101 Rb2 96.8(14) . . ?
C104 C101 C102 110.1(17) . . ?
C104 C101 C103 109.9(18) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C101 C104 H10J 109.5 . . ?
C101 C104 H10K 109.5 . . ?
C101 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
O103 C105 C106 105(2) . . ?
O103 C105 C107 114(2) . . ?
O103 C105 C108 106(2) . . ?
C107 C105 C106 108.9(17) . . ?
C108 C105 C106 110.8(19) . . ?
C108 C105 C107 112(2) . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C105 C107 H10P 109.5 . . ?
C105 C107 H10Q 109.5 . . ?
C105 C107 H10R 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C105 C108 H10S 109.5 . . ?
C105 C108 H10T 109.5 . . ?
C105 C108 H10U 109.5 . . ?
H10S C108 H10T 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
O104 C109 C37 106.1(18) . . ?
O104 C109 C111 107.3(19) . . ?
O104 C109 C112 111.0(18) . . ?
C111 C109 C37 110(2) . . ?
C112 C109 C37 110(2) . . ?
C112 C109 C111 112(2) . . ?
C1 C110 H11D 109.5 . . ?
C1 C110 H11E 109.5 . . ?
C1 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11H 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C109 C112 H11J 109.5 . . ?
C109 C112 H11K 109.5 . . ?
C109 C112 H11L 109.5 . . ?
H11J C112 H11K 109.5 . . ?
H11J C112 H11L 109.5 . . ?
H11K C112 H11L 109.5 . . ?
U4 U3 Rb3 177.65(3) . . ?
O2A U3 U4 38.2(4) . . ?
O2A U3 Rb3 141.0(4) . . ?
O2A U3 O121 107.7(9) . . ?
O2A U3 O141 162.4(8) . . ?
O2A U3 O161 96.4(6) . . ?
O2A U3 N3A 75.0(10) . . ?
O2A U3 N4A 72.8(9) . . ?
O2B U3 U4 38.2(6) . . ?
O2B U3 Rb3 139.8(6) . . ?
O2B U3 O121 89.7(9) . . ?
O2B U3 O141 118.4(15) . . ?
O2B U3 O161 154.5(15) . . ?
O121 U3 U4 123.4(3) . . ?
O121 U3 Rb3 54.2(3) . . ?
O121 U3 O141 89.6(5) . . ?
O121 U3 O161 89.1(5) . . ?
O121 U3 N4A 140.8(8) . . ?
O141 U3 U4 128.3(3) . . ?
O141 U3 Rb3 53.0(3) . . ?
O141 U3 N4A 91.8(8) . . ?
O161 U3 U4 127.1(3) . . ?
O161 U3 Rb3 54.0(3) . . ?
O161 U3 O141 87.0(5) . . ?
O161 U3 N4A 130.0(8) . . ?
N3A U3 U4 40.6(8) . . ?
N3A U3 Rb3 138.7(8) . . ?
N3A U3 O121 104.2(8) . . ?
N3A U3 O141 97.9(10) . . ?
N3A U3 O161 165.7(7) . . ?
N3A U3 N4A 36.9(5) . . ?
N3B U3 U4 39.0(13) . . ?
N3B U3 Rb3 143.4(13) . . ?
N3B U3 O2B 74.2(16) . . ?
N3B U3 O121 162.3(13) . . ?
N3B U3 O141 104.4(12) . . ?
N3B U3 O161 102.2(15) . . ?
N3B U3 N4B 37.9(7) . . ?
N4A U3 U4 37.1(8) . . ?
N4A U3 Rb3 144.5(8) . . ?
N4B U3 U4 38.0(13) . . ?
N4B U3 Rb3 142.8(13) . . ?
N4B U3 O2B 72.5(16) . . ?
N4B U3 O121 130.5(15) . . ?
N4B U3 O141 139.7(15) . . ?
N4B U3 O161 89.1(14) . . ?
U3 U4 Rb4 177.37(3) . . ?
O2A U4 U3 37.5(4) . . ?
O2A U4 Rb4 143.2(4) . . ?
O2A U4 O181 115.2(8) . . ?
O2A U4 O201 94.3(6) . . ?
O2A U4 O221 156.5(8) . . ?
O2A U4 N3A 73.0(9) . . ?
O2B U4 U3 38.8(6) . . ?
O2B U4 Rb4 143.3(6) . . ?
O2B U4 O181 160.6(12) . . ?
O2B U4 O201 110.3(15) . . ?
O2B U4 O221 97.7(10) . . ?
O2B U4 N3B 73.8(15) . . ?
O181 U4 U3 124.8(3) . . ?
O181 U4 Rb4 52.7(3) . . ?
O181 U4 O201 88.3(5) . . ?
O181 U4 O221 88.3(5) . . ?
O181 U4 N3A 138.4(9) . . ?
O181 U4 N3B 87.8(13) . . ?
O201 U4 U3 127.5(3) . . ?
O201 U4 Rb4 54.6(3) . . ?
O201 U4 O221 87.1(5) . . ?
O201 U4 N3A 132.9(9) . . ?
O201 U4 N3B 145.2(13) . . ?
O221 U4 U3 127.9(3) . . ?
O221 U4 Rb4 52.6(3) . . ?
O221 U4 N3A 88.8(8) . . ?
N3A U4 U3 39.2(7) . . ?
N3A U4 Rb4 141.4(7) . . ?
N3B U4 U3 38.0(11) . . ?
N3B U4 Rb4 139.4(11) . . ?
N3B U4 O221 127.3(13) . . ?
N4A U4 U3 39.8(7) . . ?
N4A U4 Rb4 138.3(7) . . ?
N4A U4 O2A 74.7(9) . . ?
N4A U4 O181 102.8(8) . . ?
N4A U4 O201 166.8(7) . . ?
N4A U4 O221 100.0(9) . . ?
N4A U4 N3A 37.3(5) . . ?
N4B U4 U3 38.3(13) . . ?
N4B U4 Rb4 140.7(14) . . ?
N4B U4 O2B 73.4(16) . . ?
N4B U4 O181 96.1(16) . . ?
N4B U4 O201 108.7(12) . . ?
N4B U4 O221 163.6(12) . . ?
N4B U4 N3B 37.6(7) . . ?
Si7 Rb3 U3 62.32(8) . . ?
Si7 Rb3 C145 133.9(3) . . ?
Si8 Rb3 U3 62.60(8) . . ?
Si8 Rb3 Si7 102.10(13) . . ?
Si8 Rb3 C145 45.2(4) . . ?
Si9 Rb3 U3 62.40(7) . . ?
Si9 Rb3 Si7 101.26(12) . . ?
Si9 Rb3 Si8 97.48(12) . . ?
Si9 Rb3 C145 112.8(4) . . ?
O121 Rb3 U3 36.0(2) . . ?
O121 Rb3 Si7 26.5(2) . . ?
O121 Rb3 Si8 86.7(3) . . ?
O121 Rb3 Si9 82.1(3) . . ?
O121 Rb3 C145 129.7(4) . . ?
O124 Rb3 U3 88.4(2) . . ?
O124 Rb3 Si7 26.3(2) . . ?
O124 Rb3 Si8 114.5(3) . . ?
O124 Rb3 Si9 119.9(3) . . ?
O124 Rb3 O121 52.8(3) . . ?
O124 Rb3 O141 102.5(4) . . ?
O124 Rb3 O161 110.0(4) . . ?
O124 Rb3 C145 126.1(5) . . ?
O141 Rb3 U3 36.2(3) . . ?
O141 Rb3 Si7 82.4(3) . . ?
O141 Rb3 Si8 26.6(3) . . ?
O141 Rb3 Si9 83.9(3) . . ?
O141 Rb3 O121 62.1(4) . . ?
O141 Rb3 O161 60.8(3) . . ?
O141 Rb3 C145 71.8(4) . . ?
O143 Rb3 U3 88.3(3) . . ?
O143 Rb3 Si7 120.1(3) . . ?
O143 Rb3 Si8 25.9(3) . . ?
O143 Rb3 Si9 109.3(3) . . ?
O143 Rb3 O121 110.7(4) . . ?
O143 Rb3 O124 121.8(4) . . ?
O143 Rb3 O141 52.5(4) . . ?
O143 Rb3 O161 100.3(4) . . ?
O143 Rb3 O164 111.8(4) . . ?
O143 Rb3 C145 19.5(4) . . ?
O161 Rb3 U3 36.21(19) . . ?
O161 Rb3 Si7 85.5(3) . . ?
O161 Rb3 Si8 80.4(2) . . ?
O161 Rb3 Si9 26.3(2) . . ?
O161 Rb3 O121 61.4(3) . . ?
O161 Rb3 C145 112.1(5) . . ?
O164 Rb3 U3 88.7(2) . . ?
O164 Rb3 Si7 117.7(3) . . ?
O164 Rb3 Si8 111.3(3) . . ?
O164 Rb3 Si9 26.4(2) . . ?
O164 Rb3 O121 105.0(4) . . ?
O164 Rb3 O124 126.1(4) . . ?
O164 Rb3 O141 106.0(4) . . ?
O164 Rb3 O161 52.5(3) . . ?
O164 Rb3 C145 106.0(5) . . ?
C145 Rb3 U3 107.1(3) . . ?
Si10 Rb4 U4 62.30(8) . . ?
Si10 Rb4 Si11 98.83(13) . . ?
Si11 Rb4 U4 61.98(8) . . ?
Si12 Rb4 U4 62.36(7) . . ?
Si12 Rb4 Si10 102.27(14) . . ?
Si12 Rb4 Si11 98.94(13) . . ?
O181 Rb4 U4 35.6(2) . . ?
O181 Rb4 Si10 26.7(3) . . ?
O181 Rb4 Si11 82.1(3) . . ?
O181 Rb4 Si12 84.5(3) . . ?
O181 Rb4 O201 60.7(4) . . ?
O184 Rb4 U4 88.4(2) . . ?
O184 Rb4 Si10 26.1(3) . . ?
O184 Rb4 Si11 114.4(3) . . ?
O184 Rb4 Si12 117.7(3) . . ?
O184 Rb4 O181 52.8(3) . . ?
O184 Rb4 O201 105.8(4) . . ?
O184 Rb4 O221 106.8(4) . . ?
O201 Rb4 U4 35.8(2) . . ?
O201 Rb4 Si10 83.1(3) . . ?
O201 Rb4 Si11 26.2(2) . . ?
O201 Rb4 Si12 82.0(3) . . ?
O203 Rb4 U4 87.8(2) . . ?
O203 Rb4 Si10 111.2(3) . . ?
O203 Rb4 Si11 26.0(2) . . ?
O203 Rb4 Si12 116.4(3) . . ?
O203 Rb4 O181 102.6(4) . . ?
O203 Rb4 O184 115.8(4) . . ?
O203 Rb4 O201 52.1(3) . . ?
O203 Rb4 O221 106.4(4) . . ?
O221 Rb4 U4 36.0(2) . . ?
O221 Rb4 Si10 84.4(3) . . ?
O221 Rb4 Si11 82.8(3) . . ?
O221 Rb4 Si12 26.3(2) . . ?
O221 Rb4 O181 61.7(4) . . ?
O221 Rb4 O201 60.4(3) . . ?
O222 Rb4 U4 88.4(3) . . ?
O222 Rb4 Si10 122.9(4) . . ?
O222 Rb4 Si11 109.0(3) . . ?
O222 Rb4 Si12 26.6(3) . . ?
O222 Rb4 O181 110.1(4) . . ?
O222 Rb4 O184 128.4(5) . . ?
O222 Rb4 O201 100.9(4) . . ?
O222 Rb4 O203 115.5(5) . . ?
O222 Rb4 O221 52.6(3) . . ?
O121 Si7 Rb3 57.2(5) . . ?
O121 Si7 O124 105.0(7) . . ?
O122 Si7 Rb3 127.2(5) . . ?
O122 Si7 O121 113.4(8) . . ?
O122 Si7 O123 107.8(8) . . ?
O122 Si7 O124 111.8(7) . . ?
O123 Si7 Rb3 123.5(6) . . ?
O123 Si7 O121 114.9(8) . . ?
O123 Si7 O124 103.6(7) . . ?
O124 Si7 Rb3 47.8(5) . . ?
O141 Si8 Rb3 56.0(5) . . ?
O141 Si8 O142 112.3(8) . . ?
O141 Si8 O143 103.3(7) . . ?
O142 Si8 Rb3 126.2(6) . . ?
O142 Si8 O143 111.1(7) . . ?
O143 Si8 Rb3 47.3(5) . . ?
O144 Si8 Rb3 125.1(6) . . ?
O144 Si8 O141 115.2(8) . . ?
O144 Si8 O142 107.7(8) . . ?
O144 Si8 O143 107.0(8) . . ?
O161 Si9 Rb3 57.5(4) . . ?
O161 Si9 O162 114.0(7) . . ?
O161 Si9 O163 114.7(7) . . ?
O161 Si9 O164 105.3(6) . . ?
O162 Si9 Rb3 117.8(5) . . ?
O162 Si9 O164 104.1(7) . . ?
O163 Si9 Rb3 133.6(5) . . ?
O163 Si9 O162 107.0(7) . . ?
O163 Si9 O164 111.3(7) . . ?
O164 Si9 Rb3 48.1(4) . . ?
O181 Si10 Rb4 55.9(5) . . ?
O181 Si10 O184 105.8(7) . . ?
O182 Si10 Rb4 125.5(6) . . ?
O182 Si10 O181 115.8(9) . . ?
O182 Si10 O183 105.9(9) . . ?
O182 Si10 O184 105.1(8) . . ?
O183 Si10 Rb4 127.6(7) . . ?
O183 Si10 O181 113.1(8) . . ?
O183 Si10 O184 111.0(8) . . ?
O184 Si10 Rb4 49.9(5) . . ?
O201 Si11 Rb4 57.1(5) . . ?
O201 Si11 O202 115.4(7) . . ?
O201 Si11 O203 105.0(7) . . ?
O201 Si11 O204 114.3(8) . . ?
O202 Si11 Rb4 126.4(5) . . ?
O202 Si11 O203 104.5(7) . . ?
O203 Si11 Rb4 48.1(5) . . ?
O204 Si11 Rb4 124.9(5) . . ?
O204 Si11 O202 106.8(8) . . ?
O204 Si11 O203 110.3(7) . . ?
O221 Si12 Rb4 56.6(5) . . ?
O221 Si12 O222 105.4(7) . . ?
O221 Si12 O223 114.0(9) . . ?
O221 Si12 O224 114.6(9) . . ?
O222 Si12 Rb4 49.6(5) . . ?
O222 Si12 O223 103.3(9) . . ?
O223 Si12 Rb4 129.2(8) . . ?
O224 Si12 Rb4 124.0(6) . . ?
O224 Si12 O222 113.5(8) . . ?
O224 Si12 O223 105.6(10) . . ?
U3 O2A U4 104.3(8) . . ?
U4 O2B U3 103.0(11) . . ?
U3 O121 Rb3 89.7(4) . . ?
Si7 O121 U3 169.4(8) . . ?
Si7 O121 Rb3 96.3(5) . . ?
C121 O122 Si7 129.6(14) . . ?
C125 O123 Si7 134.2(13) . . ?
Si7 O124 Rb3 106.0(6) . . ?
C129 O124 Rb3 124.2(11) . . ?
C129 O124 Si7 129.2(12) . . ?
U3 O141 Rb3 90.8(4) . . ?
Si8 O141 U3 167.3(9) . . ?
Si8 O141 Rb3 97.3(5) . . ?
C141 O142 Si8 130.6(13) . . ?
Si8 O143 Rb3 106.8(6) . . ?
C145 O143 Rb3 121.4(12) . . ?
C145 O143 Si8 130.9(14) . . ?
C149 O144 Si8 132.1(14) . . ?
U3 O161 Rb3 89.8(4) . . ?
Si9 O161 U3 171.6(8) . . ?
Si9 O161 Rb3 96.3(5) . . ?
C161 O162 Si9 132.7(13) . . ?
C165 O163 Si9 131.6(12) . . ?
Si9 O164 Rb3 105.6(5) . . ?
C169 O164 Rb3 122.5(10) . . ?
C169 O164 Si9 130.3(12) . . ?
U4 O181 Rb4 91.7(4) . . ?
Si10 O181 U4 170.9(8) . . ?
Si10 O181 Rb4 97.4(5) . . ?
C181 O182 Si10 136.2(15) . . ?
C185 O183 Si10 130.9(14) . . ?
Si10 O184 Rb4 104.0(6) . . ?
C189 O184 Rb4 124.1(11) . . ?
C189 O184 Si10 130.8(13) . . ?
U4 O201 Rb4 89.6(4) . . ?
Si11 O201 U4 173.1(7) . . ?
Si11 O201 Rb4 96.8(5) . . ?
C201 O202 Si11 130.0(12) . . ?
Si11 O203 Rb4 105.9(6) . . ?
C205 O203 Rb4 122.8(12) . . ?
C205 O203 Si11 131.1(13) . . ?
C209 O204 Si11 129.6(13) . . ?
U4 O221 Rb4 91.4(4) . . ?
Si12 O221 U4 171.4(8) . . ?
Si12 O221 Rb4 97.0(5) . . ?
Si12 O222 Rb4 103.8(6) . . ?
C221 O222 Rb4 124.7(13) . . ?
C221 O222 Si12 131.5(15) . . ?
C225 O223 Si12 132(2) . . ?
C229 O224 Si12 129.1(15) . . ?
U3 N3A U4 100.2(12) . . ?
N4A N3A U3 73.6(14) . . ?
N4A N3A U4 65.8(16) . . ?
U3 N3B U4 103(2) . . ?
N4B N3B U3 72(2) . . ?
N4B N3B U4 70(3) . . ?
U4 N4A U3 103.1(12) . . ?
N3A N4A U3 69.5(14) . . ?
N3A N4A U4 76.9(17) . . ?
U4 N4B U3 104(2) . . ?
N3B N4B U3 70(2) . . ?
N3B N4B U4 73(3) . . ?
O122 C121 C122 113.2(19) . . ?
O122 C121 C123 104.7(18) . . ?
O122 C121 C124 107.5(17) . . ?
C122 C121 C123 112(2) . . ?
C122 C121 C124 110(2) . . ?
C123 C121 C124 108(2) . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
C121 C123 H12H 109.5 . . ?
C121 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C121 C124 H12J 109.5 . . ?
C121 C124 H12K 109.5 . . ?
C121 C124 H12L 109.5 . . ?
H12J C124 H12K 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
O123 C125 C126 107.3(17) . . ?
O123 C125 C127 107.0(17) . . ?
O123 C125 C128 111.6(16) . . ?
C126 C125 C127 109.7(16) . . ?
C126 C125 C128 111.8(17) . . ?
C128 C125 C127 109.3(15) . . ?
C125 C126 H12M 109.5 . . ?
C125 C126 H12N 109.5 . . ?
C125 C126 H12O 109.5 . . ?
H12M C126 H12N 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
C125 C127 H12P 109.5 . . ?
C125 C127 H12Q 109.5 . . ?
C125 C127 H12R 109.5 . . ?
H12P C127 H12Q 109.5 . . ?
H12P C127 H12R 109.5 . . ?
H12Q C127 H12R 109.5 . . ?
C125 C128 H12S 109.5 . . ?
C125 C128 H12T 109.5 . . ?
C125 C128 H12U 109.5 . . ?
H12S C128 H12T 109.5 . . ?
H12S C128 H12U 109.5 . . ?
H12T C128 H12U 109.5 . . ?
O124 C129 C130 103.9(16) . . ?
O124 C129 C131 106.1(17) . . ?
O124 C129 C132 112.4(18) . . ?
C131 C129 C130 112(2) . . ?
C132 C129 C130 109.7(19) . . ?
C132 C129 C131 113(2) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 109.5 . . ?
C129 C132 H13H 109.5 . . ?
C129 C132 H13I 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
O142 C141 C142 108.6(19) . . ?
O142 C141 C143 110.8(16) . . ?
O142 C141 C144 102.9(17) . . ?
C142 C141 C144 111.8(18) . . ?
C143 C141 C142 112(2) . . ?
C143 C141 C144 110(2) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14B 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14E 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14H 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
O143 C145 Rb3 39.1(9) . . ?
O143 C145 C146 110.7(16) . . ?
O143 C145 C147 105.8(19) . . ?
O143 C145 C148 106.3(16) . . ?
C146 C145 Rb3 144.8(13) . . ?
C146 C145 C148 111(2) . . ?
C147 C145 Rb3 73.6(13) . . ?
C147 C145 C146 112(2) . . ?
C147 C145 C148 111.0(19) . . ?
C148 C145 Rb3 98.0(14) . . ?
C145 C146 H14J 109.5 . . ?
C145 C146 H14K 109.5 . . ?
C145 C146 H14L 109.5 . . ?
H14J C146 H14K 109.5 . . ?
H14J C146 H14L 109.5 . . ?
H14K C146 H14L 109.5 . . ?
C145 C147 H14M 109.5 . . ?
C145 C147 H14N 109.5 . . ?
C145 C147 H14O 109.5 . . ?
H14M C147 H14N 109.5 . . ?
H14M C147 H14O 109.5 . . ?
H14N C147 H14O 109.5 . . ?
C145 C148 H14P 109.5 . . ?
C145 C148 H14Q 109.5 . . ?
C145 C148 H14R 109.5 . . ?
H14P C148 H14Q 109.5 . . ?
H14P C148 H14R 109.5 . . ?
H14Q C148 H14R 109.5 . . ?
O144 C149 C150 105.0(19) . . ?
O144 C149 C151 112(2) . . ?
O144 C149 C152 108.7(19) . . ?
C151 C149 C150 111(2) . . ?
C151 C149 C152 109(2) . . ?
C152 C149 C150 111(3) . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C149 C151 H15D 109.5 . . ?
C149 C151 H15E 109.5 . . ?
C149 C151 H15F 109.5 . . ?
H15D C151 H15E 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
C149 C152 H15G 109.5 . . ?
C149 C152 H15H 109.5 . . ?
C149 C152 H15I 109.5 . . ?
H15G C152 H15H 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
O162 C161 C162 106.3(18) . . ?
O162 C161 C163 110.5(18) . . ?
O162 C161 C164 106.6(18) . . ?
C162 C161 C163 111(2) . . ?
C162 C161 C164 112(2) . . ?
C163 C161 C164 110(2) . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16B 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16E 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C164 H16G 109.5 . . ?
C161 C164 H16H 109.5 . . ?
C161 C164 H16I 109.5 . . ?
H16G C164 H16H 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
O163 C165 C166 108.3(17) . . ?
O163 C165 C167 105.6(17) . . ?
O163 C165 C168 112.3(17) . . ?
C166 C165 C168 110.3(18) . . ?
C167 C165 C166 111.0(18) . . ?
C167 C165 C168 109.3(19) . . ?
C165 C166 H16J 109.5 . . ?
C165 C166 H16K 109.5 . . ?
C165 C166 H16L 109.5 . . ?
H16J C166 H16K 109.5 . . ?
H16J C166 H16L 109.5 . . ?
H16K C166 H16L 109.5 . . ?
C165 C167 H16M 109.5 . . ?
C165 C167 H16N 109.5 . . ?
C165 C167 H16O 109.5 . . ?
H16M C167 H16N 109.5 . . ?
H16M C167 H16O 109.5 . . ?
H16N C167 H16O 109.5 . . ?
C165 C168 H16P 109.5 . . ?
C165 C168 H16Q 109.5 . . ?
C165 C168 H16R 109.5 . . ?
H16P C168 H16Q 109.5 . . ?
H16P C168 H16R 109.5 . . ?
H16Q C168 H16R 109.5 . . ?
O164 C169 C170 105.7(16) . . ?
O164 C169 C171 111.1(15) . . ?
O164 C169 C172 105.0(16) . . ?
C170 C169 C171 112.6(18) . . ?
C170 C169 C172 111.2(18) . . ?
C172 C169 C171 110.8(19) . . ?
C169 C170 H17A 109.5 . . ?
C169 C170 H17B 109.5 . . ?
C169 C170 H17C 109.5 . . ?
H17A C170 H17B 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C169 C171 H17D 109.5 . . ?
C169 C171 H17E 109.5 . . ?
C169 C171 H17F 109.5 . . ?
H17D C171 H17E 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
C169 C172 H17G 109.5 . . ?
C169 C172 H17H 109.5 . . ?
C169 C172 H17I 109.5 . . ?
H17G C172 H17H 109.5 . . ?
H17G C172 H17I 109.5 . . ?
H17H C172 H17I 109.5 . . ?
O182 C181 C182 110(2) . . ?
O182 C181 C183 108(2) . . ?
O182 C181 C184 106(2) . . ?
C183 C181 C182 108.6(17) . . ?
C184 C181 C182 110(2) . . ?
C184 C181 C183 114.1(19) . . ?
C181 C182 H18A 109.5 . . ?
C181 C182 H18B 109.5 . . ?
C181 C182 H18C 109.5 . . ?
H18A C182 H18B 109.5 . . ?
H18A C182 H18C 109.5 . . ?
H18B C182 H18C 109.5 . . ?
C181 C183 H18D 109.5 . . ?
C181 C183 H18E 109.5 . . ?
C181 C183 H18F 109.5 . . ?
H18D C183 H18E 109.5 . . ?
H18D C183 H18F 109.5 . . ?
H18E C183 H18F 109.5 . . ?
C181 C184 H18G 109.5 . . ?
C181 C184 H18H 109.5 . . ?
C181 C184 H18I 109.5 . . ?
H18G C184 H18H 109.5 . . ?
H18G C184 H18I 109.5 . . ?
H18H C184 H18I 109.5 . . ?
O183 C185 C186 108(2) . . ?
O183 C185 C187 107(2) . . ?
O183 C185 C188 111.5(18) . . ?
C187 C185 C186 113(2) . . ?
C187 C185 C188 109(2) . . ?
C188 C185 C186 109(2) . . ?
C185 C186 H18J 109.5 . . ?
C185 C186 H18K 109.5 . . ?
C185 C186 H18L 109.5 . . ?
H18J C186 H18K 109.5 . . ?
H18J C186 H18L 109.5 . . ?
H18K C186 H18L 109.5 . . ?
C185 C187 H18M 109.5 . . ?
C185 C187 H18N 109.5 . . ?
C185 C187 H18O 109.5 . . ?
H18M C187 H18N 109.5 . . ?
H18M C187 H18O 109.5 . . ?
H18N C187 H18O 109.5 . . ?
C185 C188 H18P 109.5 . . ?
C185 C188 H18Q 109.5 . . ?
C185 C188 H18R 109.5 . . ?
H18P C188 H18Q 109.5 . . ?
H18P C188 H18R 109.5 . . ?
H18Q C188 H18R 109.5 . . ?
O184 C189 C190 108.0(19) . . ?
O184 C189 C191 105.4(19) . . ?
O184 C189 C192 112.0(17) . . ?
C190 C189 C191 112.5(18) . . ?
C190 C189 C192 113(2) . . ?
C192 C189 C191 106(2) . . ?
C189 C190 H19A 109.5 . . ?
C189 C190 H19B 109.5 . . ?
C189 C190 H19C 109.5 . . ?
H19A C190 H19B 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
C189 C191 H19D 109.5 . . ?
C189 C191 H19E 109.5 . . ?
C189 C191 H19F 109.5 . . ?
H19D C191 H19E 109.5 . . ?
H19D C191 H19F 109.5 . . ?
H19E C191 H19F 109.5 . . ?
C189 C192 H19G 109.5 . . ?
C189 C192 H19H 109.5 . . ?
C189 C192 H19I 109.5 . . ?
H19G C192 H19H 109.5 . . ?
H19G C192 H19I 109.5 . . ?
H19H C192 H19I 109.5 . . ?
O202 C201 C202 111.8(18) . . ?
O202 C201 C203 106.3(16) . . ?
O202 C201 C204 107.3(17) . . ?
C202 C201 C203 110.5(19) . . ?
C202 C201 C204 110(2) . . ?
C203 C201 C204 111(2) . . ?
C201 C202 H20A 109.5 . . ?
C201 C202 H20B 109.5 . . ?
C201 C202 H20C 109.5 . . ?
H20A C202 H20B 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
C201 C203 H20D 109.5 . . ?
C201 C203 H20E 109.5 . . ?
C201 C203 H20F 109.5 . . ?
H20D C203 H20E 109.5 . . ?
H20D C203 H20F 109.5 . . ?
H20E C203 H20F 109.5 . . ?
C201 C204 H20G 109.5 . . ?
C201 C204 H20H 109.5 . . ?
C201 C204 H20I 109.5 . . ?
H20G C204 H20H 109.5 . . ?
H20G C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
O203 C205 C206 106.2(17) . . ?
O203 C205 C207 112.7(17) . . ?
O203 C205 C208 106.5(18) . . ?
C207 C205 C206 111(2) . . ?
C208 C205 C206 110(2) . . ?
C208 C205 C207 110(2) . . ?
C205 C206 H20J 109.5 . . ?
C205 C206 H20K 109.5 . . ?
C205 C206 H20L 109.5 . . ?
H20J C206 H20K 109.5 . . ?
H20J C206 H20L 109.5 . . ?
H20K C206 H20L 109.5 . . ?
C205 C207 H20M 109.5 . . ?
C205 C207 H20N 109.5 . . ?
C205 C207 H20O 109.5 . . ?
H20M C207 H20N 109.5 . . ?
H20M C207 H20O 109.5 . . ?
H20N C207 H20O 109.5 . . ?
C205 C208 H20P 109.5 . . ?
C205 C208 H20Q 109.5 . . ?
C205 C208 H20R 109.5 . . ?
H20P C208 H20Q 109.5 . . ?
H20P C208 H20R 109.5 . . ?
H20Q C208 H20R 109.5 . . ?
O204 C209 C210 108.5(16) . . ?
O204 C209 C211 104.2(18) . . ?
O204 C209 C212 110.5(17) . . ?
C210 C209 C211 108.8(18) . . ?
C210 C209 C212 113(2) . . ?
C212 C209 C211 111.6(18) . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21B 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C209 C211 H21D 109.5 . . ?
C209 C211 H21E 109.5 . . ?
C209 C211 H21F 109.5 . . ?
H21D C211 H21E 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
C209 C212 H21G 109.5 . . ?
C209 C212 H21H 109.5 . . ?
C209 C212 H21I 109.5 . . ?
H21G C212 H21H 109.5 . . ?
H21G C212 H21I 109.5 . . ?
H21H C212 H21I 109.5 . . ?
O222 C221 C222 104(2) . . ?
O222 C221 C223 108.1(19) . . ?
O222 C221 C224 112(2) . . ?
C223 C221 C222 114(3) . . ?
C224 C221 C222 106(2) . . ?
C224 C221 C223 113(2) . . ?
C221 C222 H22D 109.5 . . ?
C221 C222 H22E 109.5 . . ?
C221 C222 H22F 109.5 . . ?
H22D C222 H22E 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
C221 C223 H22G 109.5 . . ?
C221 C223 H22H 109.5 . . ?
C221 C223 H22I 109.5 . . ?
H22G C223 H22H 109.5 . . ?
H22G C223 H22I 109.5 . . ?
H22H C223 H22I 109.5 . . ?
C221 C224 H22J 109.5 . . ?
C221 C224 H22K 109.5 . . ?
C221 C224 H22L 109.5 . . ?
H22J C224 H22K 109.5 . . ?
H22J C224 H22L 109.5 . . ?
H22K C224 H22L 109.5 . . ?
O223 C225 C226 101(3) . . ?
O223 C225 C227 108.6(19) . . ?
O223 C225 C228 113(2) . . ?
C227 C225 C226 112(3) . . ?
C228 C225 C226 111(2) . . ?
C228 C225 C227 111(3) . . ?
C225 C226 H22M 109.5 . . ?
C225 C226 H22N 109.5 . . ?
C225 C226 H22O 109.5 . . ?
H22M C226 H22N 109.5 . . ?
H22M C226 H22O 109.5 . . ?
H22N C226 H22O 109.5 . . ?
C225 C227 H22P 109.5 . . ?
C225 C227 H22Q 109.5 . . ?
C225 C227 H22R 109.5 . . ?
H22P C227 H22Q 109.5 . . ?
H22P C227 H22R 109.5 . . ?
H22Q C227 H22R 109.5 . . ?
C225 C228 H22S 109.5 . . ?
C225 C228 H22T 109.5 . . ?
C225 C228 H22U 109.5 . . ?
H22S C228 H22T 109.5 . . ?
H22S C228 H22U 109.5 . . ?
H22T C228 H22U 109.5 . . ?
O224 C229 C230 100(2) . . ?
O224 C229 C231 105(2) . . ?
C231 C229 C230 110(2) . . ?
C232 C229 O224 113(2) . . ?
C232 C229 C230 114(2) . . ?
C232 C229 C231 113(2) . . ?
C229 C230 H23D 109.5 . . ?
C229 C230 H23E 109.5 . . ?
C229 C230 H23F 109.5 . . ?
H23D C230 H23E 109.5 . . ?
H23D C230 H23F 109.5 . . ?
H23E C230 H23F 109.5 . . ?
C229 C231 H23G 109.5 . . ?
C229 C231 H23H 109.5 . . ?
C229 C231 H23I 109.5 . . ?
H23G C231 H23H 109.5 . . ?
H23G C231 H23I 109.5 . . ?
H23H C231 H23I 109.5 . . ?
C229 C232 H23J 109.5 . . ?
C229 C232 H23K 109.5 . . ?
C229 C232 H23L 109.5 . . ?
H23J C232 H23K 109.5 . . ?
H23J C232 H23L 109.5 . . ?
H23K C232 H23L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 N1A N2A U2 111.6(8) . . . . ?
U1 N1B N2B U2 104.3(19) . . . . ?
U2 N1A N2A U1 -111.6(8) . . . . ?
U2 N1B N2B U1 -104.3(19) . . . . ?
Rb1 Si1 O1 U1 174(5) . . . . ?
Rb1 Si1 O2 C1 139.2(17) . . . . ?
Rb1 Si1 O3 C5 -23(2) . . . . ?
Rb1 Si1 O4 C9 161(2) . . . . ?
Rb1 Si2 O21 U1 -145(4) . . . . ?
Rb1 Si2 O22 C21 155.0(14) . . . . ?
Rb1 Si2 O23 C25 166(2) . . . . ?
Rb1 Si2 O24 C29 -28(2) . . . . ?
Rb1 Si3 O42 C41 -174(2) . . . . ?
Rb1 Si3 O43 C45 136(2) . . . . ?
Rb1 Si3 O44 C49 -28.6(19) . . . . ?
Rb1 O4 C9 C10 70(2) . . . . ?
Rb1 O4 C9 C11 -48(3) . . . . ?
Rb1 O4 C9 C12 -166.5(16) . . . . ?
Rb1 O23 C25 C26 79(3) . . . . ?
Rb1 O23 C25 C27 -158(2) . . . . ?
Rb1 O23 C25 C28 -40(2) . . . . ?
Rb1 O42 C41 C42 -20(2) . . . . ?
Rb1 O42 C41 C43 94.1(18) . . . . ?
Rb1 O42 C41 C44 -140.1(16) . . . . ?
Rb2 Si4 O62 C61 -25(2) . . . . ?
Rb2 Si4 O63 C65 142.1(18) . . . . ?
Rb2 Si4 O64 C69 176(2) . . . . ?
Rb2 Si5 O82 C81 -28(3) . . . . ?
Rb2 Si5 O83 C85 -174(3) . . . . ?
Rb2 Si5 O84 C89 150(2) . . . . ?
Rb2 Si6 O102 C101 162(2) . . . . ?
Rb2 Si6 O103 C105 -23(2) . . . . ?
Rb2 Si6 O104 C109 139.6(18) . . . . ?
Rb2 O64 C69 C70 -37(2) . . . . ?
Rb2 O64 C69 C71 81(2) . . . . ?
Rb2 O64 C69 C72 -158.3(18) . . . . ?
Rb2 O83 C85 C86 -146(2) . . . . ?
Rb2 O83 C85 C87 -29(4) . . . . ?
Rb2 O83 C85 C88 98(3) . . . . ?
Rb2 O102 C101 C102 -41.8(18) . . . . ?
Rb2 O102 C101 C103 -161.0(13) . . . . ?
Rb2 O102 C101 C104 77.2(17) . . . . ?
Si1 O2 C1 C3 -49(3) . . . . ?
Si1 O2 C1 C4 75(3) . . . . ?
Si1 O2 C1 C110 -165.4(19) . . . . ?
Si1 O3 C5 C6 -81(3) . . . . ?
Si1 O3 C5 C7 155(2) . . . . ?
Si1 O3 C5 C8 43(3) . . . . ?
Si1 O4 C9 C10 -88(2) . . . . ?
Si1 O4 C9 C11 153.7(19) . . . . ?
Si1 O4 C9 C12 36(3) . . . . ?
Si2 O22 C21 C22 -38(2) . . . . ?
Si2 O22 C21 C23 -158.2(14) . . . . ?
Si2 O22 C21 C24 82(2) . . . . ?
Si2 O23 C25 C26 -86(3) . . . . ?
Si2 O23 C25 C27 38(3) . . . . ?
Si2 O23 C25 C28 155.6(18) . . . . ?
Si2 O24 C29 C30 155.0(17) . . . . ?
Si2 O24 C29 C31 37(3) . . . . ?
Si2 O24 C29 C32 -83(2) . . . . ?
Si3 O42 C41 C42 152.1(16) . . . . ?
Si3 O42 C41 C43 -93(2) . . . . ?
Si3 O42 C41 C44 32(3) . . . . ?
Si3 O43 C45 C46 -144(2) . . . . ?
Si3 O43 C45 C47 100(3) . . . . ?
Si3 O43 C45 C48 -24(4) . . . . ?
Si3 O44 C49 C50 38(3) . . . . ?
Si3 O44 C49 C51 -84(2) . . . . ?
Si3 O44 C49 C52 160.6(15) . . . . ?
Si4 O62 C61 C62 30(3) . . . . ?
Si4 O62 C61 C63 150.5(18) . . . . ?
Si4 O62 C61 C64 -91(2) . . . . ?
Si4 O63 C65 C66 -31(3) . . . . ?
Si4 O63 C65 C67 93(2) . . . . ?
Si4 O63 C65 C68 -150.1(19) . . . . ?
Si4 O64 C69 C70 147.6(18) . . . . ?
Si4 O64 C69 C71 -95(2) . . . . ?
Si4 O64 C69 C72 26(3) . . . . ?
Si5 O82 C81 C82 -82(3) . . . . ?
Si5 O82 C81 C83 162(2) . . . . ?
Si5 O82 C81 C84 39(4) . . . . ?
Si5 O83 C85 C86 28(4) . . . . ?
Si5 O83 C85 C87 144(3) . . . . ?
Si5 O83 C85 C88 -89(3) . . . . ?
Si5 O84 C89 C90 -40(4) . . . . ?
Si5 O84 C89 C91 87(3) . . . . ?
Si5 O84 C89 C92 -158(2) . . . . ?
Si6 O102 C101 Rb2 -160(2) . . . . ?
Si6 O102 C101 C102 158.0(15) . . . . ?
Si6 O102 C101 C103 39(2) . . . . ?
Si6 O102 C101 C104 -83(2) . . . . ?
Si6 O103 C105 C106 151.1(19) . . . . ?
Si6 O103 C105 C107 32(3) . . . . ?
Si6 O103 C105 C108 -91(2) . . . . ?
Si6 O104 C109 C37 -62(3) . . . . ?
Si6 O104 C109 C111 -179.4(17) . . . . ?
Si6 O104 C109 C112 58(3) . . . . ?
O1 Si1 O2 C1 77(2) . . . . ?
O1 Si1 O3 C5 40(2) . . . . ?
O1 Si1 O4 Rb1 5.2(9) . . . . ?
O1 Si1 O4 C9 167(2) . . . . ?
O2 Si1 O1 U1 -75(5) . . . . ?
O2 Si1 O1 Rb1 110.4(7) . . . . ?
O2 Si1 O3 C5 168.2(19) . . . . ?
O2 Si1 O4 Rb1 -116.8(7) . . . . ?
O2 Si1 O4 C9 45(2) . . . . ?
O3 Si1 O1 U1 48(5) . . . . ?
O3 Si1 O1 Rb1 -126.5(7) . . . . ?
O3 Si1 O2 C1 -50.0(19) . . . . ?
O3 Si1 O4 Rb1 128.4(7) . . . . ?
O3 Si1 O4 C9 -70(2) . . . . ?
O4 Si1 O1 U1 169(5) . . . . ?
O4 Si1 O1 Rb1 -4.9(8) . . . . ?
O4 Si1 O2 C1 -168.2(18) . . . . ?
O4 Si1 O3 C5 -78(2) . . . . ?
O21 Si2 O22 C21 91.5(17) . . . . ?
O21 Si2 O23 Rb1 0.3(8) . . . . ?
O21 Si2 O23 C25 166.5(18) . . . . ?
O21 Si2 O24 C29 36(2) . . . . ?
O22 Si2 O21 U1 -29(5) . . . . ?
O22 Si2 O21 Rb1 115.5(8) . . . . ?
O22 Si2 O23 Rb1 -121.1(6) . . . . ?
O22 Si2 O23 C25 45.1(19) . . . . ?
O22 Si2 O24 C29 162.8(17) . . . . ?
O23 Si2 O21 U1 -145(4) . . . . ?
O23 Si2 O21 Rb1 -0.3(7) . . . . ?
O23 Si2 O22 C21 -154.9(15) . . . . ?
O23 Si2 O24 C29 -81.4(18) . . . . ?
O24 Si2 O21 U1 93(4) . . . . ?
O24 Si2 O21 Rb1 -122.6(7) . . . . ?
O24 Si2 O22 C21 -35.4(17) . . . . ?
O24 Si2 O23 Rb1 124.1(7) . . . . ?
O24 Si2 O23 C25 -69.7(19) . . . . ?
O41 Si3 O42 Rb1 -17.7(9) . . . . ?
O41 Si3 O42 C41 168.7(17) . . . . ?
O41 Si3 O43 C45 67(2) . . . . ?
O41 Si3 O44 C49 38.7(19) . . . . ?
O42 Si3 O41 Rb1 15.7(8) . . . . ?
O42 Si3 O43 C45 -180(2) . . . . ?
O42 Si3 O44 C49 -82.9(18) . . . . ?
O43 Si3 O41 Rb1 127.3(7) . . . . ?
O43 Si3 O42 Rb1 -137.8(8) . . . . ?
O43 Si3 O42 C41 48.6(19) . . . . ?
O43 Si3 O44 C49 167.2(17) . . . . ?
O44 Si3 O41 Rb1 -108.6(8) . . . . ?
O44 Si3 O42 Rb1 110.1(8) . . . . ?
O44 Si3 O42 C41 -63.5(19) . . . . ?
O44 Si3 O43 C45 -63(2) . . . . ?
O61 Si4 O62 C61 40(2) . . . . ?
O61 Si4 O63 C65 78(2) . . . . ?
O61 Si4 O64 Rb2 -4.1(10) . . . . ?
O61 Si4 O64 C69 172(2) . . . . ?
O62 Si4 O61 Rb2 -118.2(8) . . . . ?
O62 Si4 O63 C65 -50(2) . . . . ?
O62 Si4 O64 Rb2 120.3(7) . . . . ?
O62 Si4 O64 C69 -63(2) . . . . ?
O63 Si4 O61 Rb2 118.1(7) . . . . ?
O63 Si4 O62 C61 167.2(19) . . . . ?
O63 Si4 O64 Rb2 -124.8(8) . . . . ?
O63 Si4 O64 C69 52(2) . . . . ?
O64 Si4 O61 Rb2 3.7(9) . . . . ?
O64 Si4 O62 C61 -79(2) . . . . ?
O64 Si4 O63 C65 -168(2) . . . . ?
O81 Si5 O82 C81 40(3) . . . . ?
O81 Si5 O83 Rb2 -17.3(10) . . . . ?
O81 Si5 O83 C85 168(3) . . . . ?
O81 Si5 O84 C89 85(3) . . . . ?
O82 Si5 O81 Rb2 -114.8(11) . . . . ?
O82 Si5 O83 Rb2 114.6(10) . . . . ?
O82 Si5 O83 C85 -60(3) . . . . ?
O82 Si5 O84 C89 -42(3) . . . . ?
O83 Si5 O81 Rb2 16.0(9) . . . . ?
O83 Si5 O82 C81 -87(2) . . . . ?
O83 Si5 O84 C89 -162(2) . . . . ?
O84 Si5 O81 Rb2 126.6(9) . . . . ?
O84 Si5 O82 C81 163(2) . . . . ?
O84 Si5 O83 Rb2 -134.9(9) . . . . ?
O84 Si5 O83 C85 51(3) . . . . ?
O101 Si6 O102 Rb2 2.9(9) . . . . ?
O101 Si6 O102 C101 165.0(16) . . . . ?
O101 Si6 O103 C105 43(2) . . . . ?
O101 Si6 O104 C109 73(2) . . . . ?
O102 Si6 O101 Rb2 -2.5(8) . . . . ?
O102 Si6 O103 C105 -74(2) . . . . ?
O102 Si6 O104 C109 -171.6(19) . . . . ?
O103 Si6 O101 Rb2 -122.8(7) . . . . ?
O103 Si6 O102 Rb2 125.5(8) . . . . ?
O103 Si6 O102 C101 -72.4(19) . . . . ?
O103 Si6 O104 C109 -54(2) . . . . ?
O104 Si6 O101 Rb2 113.4(7) . . . . ?
O104 Si6 O102 Rb2 -120.1(7) . . . . ?
O104 Si6 O102 C101 42.0(18) . . . . ?
O104 Si6 O103 C105 171.9(19) . . . . ?
U3 N3A N4A U4 -109.6(11) . . . . ?
U3 N3B N4B U4 -112(2) . . . . ?
U4 N3A N4A U3 109.6(11) . . . . ?
U4 N3B N4B U3 112(2) . . . . ?
Rb3 Si7 O121 U3 124(6) . . . . ?
Rb3 Si7 O122 C121 25.4(17) . . . . ?
Rb3 Si7 O123 C125 -141.7(16) . . . . ?
Rb3 Si7 O124 C129 -171(2) . . . . ?
Rb3 Si8 O141 U3 130(4) . . . . ?
Rb3 Si8 O142 C141 26.7(19) . . . . ?
Rb3 Si8 O143 C145 -168.7(19) . . . . ?
Rb3 Si8 O144 C149 -143.9(17) . . . . ?
Rb3 Si9 O162 C161 -148.7(15) . . . . ?
Rb3 Si9 O163 C165 24.2(17) . . . . ?
Rb3 Si9 O164 C169 -165(2) . . . . ?
Rb3 O124 C129 C130 36(2) . . . . ?
Rb3 O124 C129 C131 -81.7(18) . . . . ?
Rb3 O124 C129 C132 154.5(14) . . . . ?
Rb3 O143 C145 C146 157.0(16) . . . . ?
Rb3 O143 C145 C147 36(2) . . . . ?
Rb3 O143 C145 C148 -83(2) . . . . ?
Rb3 O164 C169 C170 43(2) . . . . ?
Rb3 O164 C169 C171 165.1(14) . . . . ?
Rb3 O164 C169 C172 -75.0(19) . . . . ?
Rb4 Si10 O182 C181 -139(2) . . . . ?
Rb4 Si10 O183 C185 21(2) . . . . ?
Rb4 Si10 O184 C189 -168(2) . . . . ?
Rb4 Si11 O202 C201 -145.6(16) . . . . ?
Rb4 Si11 O203 C205 -174(2) . . . . ?
Rb4 Si11 O204 C209 28.0(16) . . . . ?
Rb4 Si12 O222 C221 177(2) . . . . ?
Rb4 Si12 O223 C225 -147.5(19) . . . . ?
Rb4 Si12 O224 C229 24.3(19) . . . . ?
Rb4 O184 C189 C190 -79(2) . . . . ?
Rb4 O184 C189 C191 42(2) . . . . ?
Rb4 O184 C189 C192 156.8(18) . . . . ?
Rb4 O203 C205 C206 -83.9(18) . . . . ?
Rb4 O203 C205 C207 154.9(15) . . . . ?
Rb4 O203 C205 C208 34(2) . . . . ?
Rb4 O222 C221 C222 21(3) . . . . ?
Rb4 O222 C221 C223 -100(2) . . . . ?
Rb4 O222 C221 C224 135.5(18) . . . . ?
Si7 O122 C121 C122 -35(2) . . . . ?
Si7 O122 C121 C123 -157.2(15) . . . . ?
Si7 O122 C121 C124 88(2) . . . . ?
Si7 O123 C125 C126 -101(2) . . . . ?
Si7 O123 C125 C127 141.0(17) . . . . ?
Si7 O123 C125 C128 21(3) . . . . ?
Si7 O124 C129 C130 -154.2(17) . . . . ?
Si7 O124 C129 C131 88(2) . . . . ?
Si7 O124 C129 C132 -36(2) . . . . ?
Si8 O142 C141 C142 88(2) . . . . ?
Si8 O142 C141 C143 -36(3) . . . . ?
Si8 O142 C141 C144 -153.6(15) . . . . ?
Si8 O143 C145 Rb3 167(2) . . . . ?
Si8 O143 C145 C146 -36(3) . . . . ?
Si8 O143 C145 C147 -157.1(15) . . . . ?
Si8 O143 C145 C148 85(2) . . . . ?
Si8 O144 C149 C150 152(2) . . . . ?
Si8 O144 C149 C151 31(3) . . . . ?
Si8 O144 C149 C152 -89(3) . . . . ?
Si9 O162 C161 C162 155.4(16) . . . . ?
Si9 O162 C161 C163 34(3) . . . . ?
Si9 O162 C161 C164 -85(2) . . . . ?
Si9 O163 C165 C166 88.2(19) . . . . ?
Si9 O163 C165 C167 -152.9(14) . . . . ?
Si9 O163 C165 C168 -34(2) . . . . ?
Si9 O164 C169 C170 -154.2(16) . . . . ?
Si9 O164 C169 C171 -32(3) . . . . ?
Si9 O164 C169 C172 88(2) . . . . ?
Si10 O182 C181 C182 144(2) . . . . ?
Si10 O182 C181 C183 26(3) . . . . ?
Si10 O182 C181 C184 -97(2) . . . . ?
Si10 O183 C185 C186 90(2) . . . . ?
Si10 O183 C185 C187 -148.7(17) . . . . ?
Si10 O183 C185 C188 -30(3) . . . . ?
Si10 O184 C189 C190 87(2) . . . . ?
Si10 O184 C189 C191 -152.5(16) . . . . ?
Si10 O184 C189 C192 -37(3) . . . . ?
Si11 O202 C201 C202 33(3) . . . . ?
Si11 O202 C201 C203 153.5(15) . . . . ?
Si11 O202 C201 C204 -88(2) . . . . ?
Si11 O203 C205 C206 90(2) . . . . ?
Si11 O203 C205 C207 -32(3) . . . . ?
Si11 O203 C205 C208 -152.9(17) . . . . ?
Si11 O204 C209 C210 89(2) . . . . ?
Si11 O204 C209 C211 -155.4(13) . . . . ?
Si11 O204 C209 C212 -35(2) . . . . ?
Si12 O222 C221 C222 -156(2) . . . . ?
Si12 O222 C221 C223 83(3) . . . . ?
Si12 O222 C221 C224 -41(3) . . . . ?
Si12 O223 C225 C226 147(2) . . . . ?
Si12 O223 C225 C227 -96(3) . . . . ?
Si12 O223 C225 C228 28(4) . . . . ?
Si12 O224 C229 C230 -155.1(16) . . . . ?
Si12 O224 C229 C231 91(2) . . . . ?
Si12 O224 C229 C232 -33(3) . . . . ?
O121 Si7 O122 C121 -40.3(16) . . . . ?
O121 Si7 O123 C125 -76(2) . . . . ?
O121 Si7 O124 Rb3 2.3(9) . . . . ?
O121 Si7 O124 C129 -169.0(17) . . . . ?
O122 Si7 O121 U3 -115(5) . . . . ?
O122 Si7 O121 Rb3 120.3(6) . . . . ?
O122 Si7 O123 C125 52(2) . . . . ?
O122 Si7 O124 Rb3 -121.0(7) . . . . ?
O122 Si7 O124 C129 67.7(18) . . . . ?
O123 Si7 O121 U3 9(6) . . . . ?
O123 Si7 O121 Rb3 -115.1(7) . . . . ?
O123 Si7 O122 C121 -168.6(14) . . . . ?
O123 Si7 O124 Rb3 123.1(7) . . . . ?
O123 Si7 O124 C129 -48.1(18) . . . . ?
O124 Si7 O121 U3 122(5) . . . . ?
O124 Si7 O121 Rb3 -2.0(8) . . . . ?
O124 Si7 O122 C121 78.1(16) . . . . ?
O124 Si7 O123 C125 170.3(18) . . . . ?
O141 Si8 O142 C141 -36.7(19) . . . . ?
O141 Si8 O143 Rb3 0.4(8) . . . . ?
O141 Si8 O143 C145 -168.3(16) . . . . ?
O141 Si8 O144 C149 -79(2) . . . . ?
O142 Si8 O141 U3 -111(4) . . . . ?
O142 Si8 O141 Rb3 119.5(7) . . . . ?
O142 Si8 O143 Rb3 -120.3(7) . . . . ?
O142 Si8 O143 C145 71.0(17) . . . . ?
O142 Si8 O144 C149 47(2) . . . . ?
O143 Si8 O141 U3 129(4) . . . . ?
O143 Si8 O141 Rb3 -0.4(7) . . . . ?
O143 Si8 O142 C141 78.5(18) . . . . ?
O143 Si8 O144 C149 166.8(18) . . . . ?
O144 Si8 O141 U3 13(4) . . . . ?
O144 Si8 O141 Rb3 -116.7(7) . . . . ?
O144 Si8 O142 C141 -164.6(16) . . . . ?
O144 Si8 O143 Rb3 122.4(8) . . . . ?
O144 Si8 O143 C145 -46.4(18) . . . . ?
O161 Si9 O162 C161 -84.2(17) . . . . ?
O161 Si9 O163 C165 -43.5(17) . . . . ?
O161 Si9 O164 Rb3 -5.2(9) . . . . ?
O161 Si9 O164 C169 -170.6(17) . . . . ?
O162 Si9 O161 Rb3 -108.8(6) . . . . ?
O162 Si9 O163 C165 -171.0(14) . . . . ?
O162 Si9 O164 Rb3 115.0(7) . . . . ?
O162 Si9 O164 C169 -50.4(18) . . . . ?
O163 Si9 O161 Rb3 127.4(6) . . . . ?
O163 Si9 O162 C161 43.7(17) . . . . ?
O163 Si9 O164 Rb3 -130.2(6) . . . . ?
O163 Si9 O164 C169 64.5(19) . . . . ?
O164 Si9 O161 Rb3 4.6(8) . . . . ?
O164 Si9 O162 C161 161.6(16) . . . . ?
O164 Si9 O163 C165 75.9(16) . . . . ?
O181 Si10 O182 C181 -74(2) . . . . ?
O181 Si10 O183 C185 -43.1(19) . . . . ?
O181 Si10 O184 Rb4 1.0(9) . . . . ?
O181 Si10 O184 C189 -167(2) . . . . ?
O182 Si10 O181 Rb4 -116.8(7) . . . . ?
O182 Si10 O183 C185 -170.9(17) . . . . ?
O182 Si10 O184 Rb4 124.0(8) . . . . ?
O182 Si10 O184 C189 -44(2) . . . . ?
O183 Si10 O181 Rb4 120.8(7) . . . . ?
O183 Si10 O182 C181 52(2) . . . . ?
O183 Si10 O184 Rb4 -122.0(8) . . . . ?
O183 Si10 O184 C189 70(2) . . . . ?
O184 Si10 O181 Rb4 -0.9(9) . . . . ?
O184 Si10 O182 C181 170(2) . . . . ?
O184 Si10 O183 C185 75.6(18) . . . . ?
O201 Si11 O202 C201 -79.0(19) . . . . ?
O201 Si11 O203 Rb4 4.4(8) . . . . ?
O201 Si11 O203 C205 -170.0(17) . . . . ?
O201 Si11 O204 C209 -37.7(16) . . . . ?
O202 Si11 O201 Rb4 -118.4(6) . . . . ?
O202 Si11 O203 Rb4 126.3(7) . . . . ?
O202 Si11 O203 C205 -48.1(19) . . . . ?
O202 Si11 O204 C209 -166.7(14) . . . . ?
O203 Si11 O201 Rb4 -3.9(7) . . . . ?
O203 Si11 O202 C201 166.2(17) . . . . ?
O203 Si11 O204 C209 80.4(15) . . . . ?
O204 Si11 O201 Rb4 117.1(6) . . . . ?
O204 Si11 O202 C201 49.3(19) . . . . ?
O204 Si11 O203 Rb4 -119.3(7) . . . . ?
O204 Si11 O203 C205 66.3(19) . . . . ?
O221 Si12 O222 Rb4 10.7(10) . . . . ?
O221 Si12 O222 C221 -172(2) . . . . ?
O221 Si12 O223 C225 -82(2) . . . . ?
O221 Si12 O224 C229 -40.8(19) . . . . ?
O222 Si12 O221 Rb4 -9.7(9) . . . . ?
O222 Si12 O223 C225 164(2) . . . . ?
O222 Si12 O224 C229 80.3(18) . . . . ?
O223 Si12 O221 Rb4 -122.3(9) . . . . ?
O223 Si12 O222 Rb4 130.6(9) . . . . ?
O223 Si12 O222 C221 -52(2) . . . . ?
O223 Si12 O224 C229 -167.2(16) . . . . ?
O224 Si12 O221 Rb4 115.8(8) . . . . ?
O224 Si12 O222 Rb4 -115.6(8) . . . . ?
O224 Si12 O222 C221 62(2) . . . . ?
O224 Si12 O223 C225 45(2) . . . . ?

