# 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_mk-389
_database_code_depnum_ccdc_archive 'CCDC 2101093'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne
Switzerland
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_audit_creation_date             2021-08-03
_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'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H144 Cs N3 O16 Si8 U2'
_chemical_formula_sum            'C60 H144 Cs N3 O16 Si8 U2'
_chemical_formula_weight         1997.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H146 Cs1 N3 O16 Si8 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'
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                   14.1418(2)
_cell_length_b                   16.3515(2)
_cell_length_c                   22.1403(3)
_cell_angle_alpha                107.3639(13)
_cell_angle_beta                 92.5382(12)
_cell_angle_gamma                108.1942(14)
_cell_volume                     4588.43(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    47489
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      73.1070
_cell_measurement_theta_min      2.2120
_shelx_estimated_absorpt_T_max   0.534
_shelx_estimated_absorpt_T_min   0.239
_exptl_absorpt_coefficient_mu    14.324
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.215
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (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 light brown'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2008
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0318
0 1 0 0.0229
0 0 1 0.0412
0 0 -1 0.0093
1 0 -1 0.0555
-1 0 1 0.0671
1 -2 -1 0.0431
-2 1 1 0.0733
2 -1 1 0.0691
-2 1 -1 0.0584
-1 -1 -1 0.0461
1 -2 2 0.0596
0 -1 2 0.0488
-1 0 2 0.0592

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
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 -1.0000 -0.0000 0.0297 -0.0139 0.0998
0.0000 1.0000 0.0000 -0.0297 0.0139 -0.0998
0.0000 0.0000 1.0000 -0.0190 -0.0651 -0.0290
-0.0000 -0.0000 -1.0000 0.0190 0.0651 0.0290
1.0000 -0.0000 -1.0000 -0.0958 0.0811 0.0237
-1.0000 0.0000 1.0000 0.0958 -0.0811 -0.0237
1.0000 -2.0000 -1.0000 -0.0363 0.0532 0.2232
-2.0000 1.0000 1.0000 0.1808 -0.0831 -0.1183
2.0000 -1.0000 1.0000 -0.2189 -0.0471 0.0603
-2.0000 1.0000 -1.0000 0.2189 0.0471 -0.0603
-1.0000 -1.0000 -1.0000 0.1636 0.0352 0.1339
1.0000 -2.0000 2.0000 -0.0933 -0.1421 0.1363
-0.0000 -1.0000 2.0000 -0.0083 -0.1441 0.0418
-1.0000 -0.0000 2.0000 0.0767 -0.1462 -0.0527

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            73042
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.609
_diffrn_reflns_theta_min         2.115
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00  62.00   0.50    0.30    --   24.00  58.00  61.43   50
  2  ω     51.00  76.00   0.50    0.30    --   72.70   2.00  98.06   50
  3  ω     90.00 115.00   0.50    0.30    --   72.70  40.00  72.96   50
  4  ω     87.00 112.00   0.50    0.30    --   72.70  37.00  66.54   50
  5  ω     50.00  80.00   0.50    0.30    --   40.00  29.00-149.71   60
  6  ω    -93.00 -68.00   0.50    0.30    --  -72.70 115.00-130.69   50
  7  ω   -103.00 -78.00   0.50    0.30    --  -72.70 134.00-108.72   50
  8  ω    -68.00 -35.00   0.50    0.30    --  -72.70 134.00-108.72   66
  9  ω    -99.00 -52.00   0.50    0.30    --  -72.70 127.00  18.09   94
 10  ω    -89.00 -32.00   0.50    0.30    --  -66.62 125.00  60.00  114
 11  ω    -65.00 -38.00   0.50    0.30    --  -72.70 146.00 170.61   54
 12  ω    -98.00 -65.00   0.50    0.30    --  -72.70 125.00 137.59   66
 13  ω    -97.00 -36.00   0.50    0.30    --  -68.00 133.00  99.65  122
 14  ω    -90.00 -27.00   0.50    0.30    --  -66.62 125.00 -30.00  126
 15  ω    -91.00 -28.00   0.50    0.30    --  -66.62 125.00 -90.00  126
 16  ω    -91.00 -41.00   0.50    0.30    --  -66.62 125.00-150.00  100
 17  ω    -94.00 -60.00   0.50    0.30    --  -72.00 118.00-111.35   68
 18  ω    -94.00 -42.00   0.50    0.30    --  -72.70 118.00 -38.62  104
 19  ω    -94.00 -68.00   0.50    0.30    --  -72.70 117.00 -59.52   52
 20  ω    -94.00 -60.00   0.50    0.30    --  -72.70 117.00  -8.94   68
 21  ω    -94.00 -68.00   0.50    0.30    --  -72.70 117.00 105.73   52
 22  ω    -94.00 -69.00   0.50    0.30    --  -72.70 117.00  87.11   50
 23  ω    -89.00 -29.00   0.50    0.30    --  -68.00 116.00 164.04  120
 24  ω    -93.00 -67.00   0.50    0.30    --  -72.70 115.00 169.64   52
 25  ω   -110.00 -85.00   0.50    0.30    --  -72.70 -65.00   0.92   50
 26  ω    -99.00 -72.00   0.50    0.30    --  -56.00 -40.00-113.34   54
 27  ω   -116.00 -91.00   0.50    0.30    --  -72.70 -39.00 -38.43   50
 28  ω   -112.00 -87.00   0.50    0.30    --  -72.70 -37.00 -71.76   50
 29  ω   -116.00 -91.00   0.50    0.30    --  -72.70 -38.00-111.04   50
 30  ω   -117.00 -88.00   0.50    0.30    --  -72.70 -33.00-149.11   58
 31  ω    -81.00 -56.00   0.50    0.30    --  -40.00 -50.00  29.55   50
 32  ω   -115.00 -89.00   0.50    0.30    --  -72.70 -37.00 156.55   52
 33  ω   -114.00 -88.00   0.50    0.30    --  -72.70 -52.00 122.41   52
 34  ω    -75.00 -39.00   0.50    0.30    --  -66.62 -15.00 -90.00   72
 35  ω   -105.00 -54.00   0.50    0.30    --  -66.62 -15.00  30.00  102
 36  ω    -89.00 -40.00   0.50    0.30    --  -66.62 -15.00  60.00   98
 37  ω   -116.00 -91.00   0.50    0.30    --  -72.70 -39.00  91.12   50
 38  ω   -112.00 -82.00   0.50    0.30    --  -72.70-113.00-119.51   60
 39  ω    -99.00 -72.00   0.50    0.30    --  -66.62   0.00 -90.00   54
 40  ω   -101.00 -33.00   0.50    0.30    --  -66.62   0.00 -30.00  136
 41  ω    -65.00 -39.00   0.50    0.30    --  -66.62   0.00 -90.00   52
 42  ω    -59.00 -34.00   0.50    0.30    --  -72.70  54.00-116.44   50
 43  ω     32.00  57.00   0.50    0.30    --   72.70 -53.00  79.79   50
 44  ω     40.00 101.00   0.50    0.30    --   72.70-132.00 120.58  122
 45  ω     69.00  94.00   0.50    0.30    --   72.70-118.00 132.82   50
 46  ω     34.00  59.00   0.50    0.30    --   72.70 -57.00 136.26   50
 47  ω     37.00  91.00   0.50    0.30    --   72.70-115.00   8.27  108
 48  ω     32.00  94.00   0.50    0.30    --   72.70-117.00 -48.41  124
 49  ω     34.00  59.00   0.50    0.30    --   72.70-123.00 -79.91   50
 50  ω     66.00  97.00   0.50    0.30    --   72.70-123.00 -79.91   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1147912000
_diffrn_orient_matrix_UB_12      -0.0297479000
_diffrn_orient_matrix_UB_13      -0.0190236000
_diffrn_orient_matrix_UB_21      0.0159417000
_diffrn_orient_matrix_UB_22      0.0139211000
_diffrn_orient_matrix_UB_23      -0.0651103000
_diffrn_orient_matrix_UB_31      -0.0052319000
_diffrn_orient_matrix_UB_32      -0.0997530000
_diffrn_orient_matrix_UB_33      -0.0289627000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16403
_reflns_number_total             17574
_reflns_odcompleteness_completeness 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_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         1.600
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         17574
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0107P)²+12.8192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Si4 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
Cs1A \\sim Cs1B \\sim Cs1C: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
3. Others
 Fixed Sof: Cs1A(0.92) Cs1B(0.05) Cs1C(0.03)
4.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14C,
 H14B), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C), 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), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), 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),
 C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60C,H60B)
;
_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 0.78632(2) 0.65101(2) 0.81091(2) 0.01827(3) Uani 1 1 d . . . . .
U2 U 0.72322(2) 0.38823(2) 0.69940(2) 0.01811(3) Uani 1 1 d . . . . .
Cs1A Cs 0.97690(2) 0.58605(2) 0.69134(2) 0.03541(7) Uani 0.92 1 d . U P A 1
Cs1B Cs 0.9421(6) 0.5786(5) 0.6482(4) 0.0632(16) Uani 0.05 1 d . U P A 2
Cs1C Cs 1.0259(9) 0.6125(8) 0.7346(7) 0.066(2) Uani 0.03 1 d . U P A 3
Si1 Si 0.99400(8) 0.74717(7) 0.93227(5) 0.0293(2) Uani 1 1 d . . . . .
Si2 Si 0.80969(8) 0.59815(6) 0.94535(5) 0.0247(2) Uani 1 1 d . . . . .
Si3 Si 0.68643(9) 0.33305(7) 0.53139(5) 0.0311(2) Uani 1 1 d . . . . .
Si4 Si 0.53016(9) 0.39128(8) 0.60887(5) 0.0380(3) Uani 1 1 d . U . . .
Si5 Si 0.94049(7) 0.81919(6) 0.73578(5) 0.02285(19) Uani 1 1 d . . . . .
Si6 Si 0.58547(7) 0.73298(6) 0.87452(5) 0.02090(19) Uani 1 1 d . . . . .
Si7 Si 0.55149(7) 0.20129(6) 0.73942(5) 0.02153(19) Uani 1 1 d . . . . .
Si8 Si 0.96569(7) 0.33999(6) 0.67229(5) 0.02214(19) Uani 1 1 d . . . . .
O1 O 0.87735(18) 0.74225(16) 0.76348(12) 0.0249(5) Uani 1 1 d . . . . .
O2 O 1.03261(19) 0.78533(16) 0.70793(13) 0.0302(6) Uani 1 1 d . . . . .
O3 O 0.9935(2) 0.91866(16) 0.78915(12) 0.0285(6) Uani 1 1 d . . . . .
O4 O 0.8755(2) 0.83426(18) 0.68088(13) 0.0364(7) Uani 1 1 d . . . . .
O5 O 0.64989(19) 0.68211(17) 0.82939(12) 0.0263(5) Uani 1 1 d . . . . .
O6 O 0.66754(19) 0.82954(17) 0.91969(13) 0.0300(6) Uani 1 1 d . . . . .
O7 O 0.49487(19) 0.74481(18) 0.83409(13) 0.0290(6) Uani 1 1 d . . . . .
O8 O 0.53061(19) 0.67991(17) 0.92162(12) 0.0277(6) Uani 1 1 d . . . . .
O9 O 0.63807(18) 0.29591(16) 0.74636(12) 0.0261(5) Uani 1 1 d . . . . .
O10 O 0.43867(19) 0.20478(17) 0.72846(13) 0.0300(6) Uani 1 1 d . . . . .
O11 O 0.5658(2) 0.12848(17) 0.67474(13) 0.0312(6) Uani 1 1 d . . . . .
O12 O 0.55598(19) 0.16921(16) 0.80151(12) 0.0255(5) Uani 1 1 d . . . . .
O13 O 0.86655(18) 0.36631(17) 0.68195(12) 0.0270(5) Uani 1 1 d . . . . .
O14 O 0.9498(2) 0.24701(17) 0.61319(12) 0.0309(6) Uani 1 1 d . . . . .
O15 O 1.01527(19) 0.32846(17) 0.73549(12) 0.0280(6) Uani 1 1 d . . . . .
O16 O 1.04416(18) 0.42354(17) 0.65320(12) 0.0265(5) Uani 1 1 d . . . . .
N1 N 0.7788(2) 0.5280(2) 0.74578(15) 0.0283(7) Uani 1 1 d . . . . .
N2 N 0.8787(2) 0.6624(2) 0.90311(14) 0.0253(6) Uani 1 1 d . . . . .
N3 N 0.6407(2) 0.3694(2) 0.60143(15) 0.0282(7) Uani 1 1 d . . . . .
C1 C 0.9754(4) 0.8590(3) 0.9479(2) 0.0495(12) Uani 1 1 d . . . . .
H1A H 0.951329 0.864151 0.907490 0.074 Uiso 1 1 calc R U . . .
H1B H 1.039497 0.908401 0.967533 0.074 Uiso 1 1 calc R U . . .
H1C H 0.925623 0.863461 0.977044 0.074 Uiso 1 1 calc R U . . .
C2 C 1.0803(3) 0.7384(3) 0.8712(2) 0.0449(11) Uani 1 1 d . . . . .
H2A H 1.053785 0.749479 0.833888 0.067 Uiso 1 1 calc R U . A 3
H2B H 1.085187 0.677301 0.858093 0.067 Uiso 1 1 calc R U . A 3
H2C H 1.147193 0.783938 0.889626 0.067 Uiso 1 1 calc R U . A 3
C3 C 1.0613(4) 0.7452(3) 1.0066(2) 0.0477(12) Uani 1 1 d . . . . .
H3A H 1.015853 0.742456 1.038724 0.072 Uiso 1 1 calc R U . . .
H3B H 1.120607 0.800598 1.023729 0.072 Uiso 1 1 calc R U . . .
H3C H 1.082379 0.691596 0.996255 0.072 Uiso 1 1 calc R U . . .
C4 C 0.7730(4) 0.6687(3) 1.0177(2) 0.0384(10) Uani 1 1 d . . . . .
H4A H 0.833759 0.714143 1.046111 0.058 Uiso 1 1 calc R U . . .
H4B H 0.735089 0.629221 1.040415 0.058 Uiso 1 1 calc R U . . .
H4C H 0.730997 0.699791 1.004329 0.058 Uiso 1 1 calc R U . . .
C5 C 0.8721(3) 0.5256(3) 0.9696(2) 0.0388(10) Uani 1 1 d . . . . .
H5A H 0.891030 0.488153 0.931893 0.058 Uiso 1 1 calc R U . . .
H5B H 0.825596 0.485829 0.988904 0.058 Uiso 1 1 calc R U . . .
H5C H 0.932632 0.564495 1.000881 0.058 Uiso 1 1 calc R U . . .
C6 C 0.6880(3) 0.5183(3) 0.89210(19) 0.0339(9) Uani 1 1 d . . . . .
H6A H 0.651389 0.553706 0.879100 0.051 Uiso 1 1 calc R U . . .
H6B H 0.646664 0.481761 0.915531 0.051 Uiso 1 1 calc R U . . .
H6C H 0.702633 0.477778 0.854005 0.051 Uiso 1 1 calc R U . . .
C7 C 0.7011(4) 0.2202(3) 0.5215(2) 0.0498(12) Uani 1 1 d . . . . .
H7A H 0.752696 0.227239 0.555563 0.075 Uiso 1 1 calc R U . . .
H7B H 0.721437 0.197622 0.479776 0.075 Uiso 1 1 calc R U . . .
H7C H 0.636860 0.176698 0.524131 0.075 Uiso 1 1 calc R U . . .
C8 C 0.8154(4) 0.4138(3) 0.5333(2) 0.0493(12) Uani 1 1 d . . . . .
H8A H 0.862172 0.414767 0.567652 0.074 Uiso 1 1 calc R U . . .
H8B H 0.812647 0.475210 0.540953 0.074 Uiso 1 1 calc R U . . .
H8C H 0.838576 0.393668 0.492123 0.074 Uiso 1 1 calc R U . . .
C9 C 0.6067(4) 0.3212(4) 0.4574(2) 0.0604(15) Uani 1 1 d . . . . .
H9A H 0.540201 0.275437 0.452668 0.091 Uiso 1 1 calc R U . . .
H9B H 0.638956 0.301900 0.419966 0.091 Uiso 1 1 calc R U . . .
H9C H 0.599287 0.379902 0.460748 0.091 Uiso 1 1 calc R U . . .
C10 C 0.5268(6) 0.4875(5) 0.5821(3) 0.0786(18) Uani 1 1 d . U . . .
H10A H 0.587590 0.540381 0.602600 0.118 Uiso 1 1 calc R U . . .
H10B H 0.467185 0.503170 0.594045 0.118 Uiso 1 1 calc R U . . .
H10C H 0.523779 0.469777 0.535502 0.118 Uiso 1 1 calc R U . . .
C11 C 0.4169(4) 0.2900(5) 0.5671(3) 0.091(2) Uani 1 1 d . U . . .
H11A H 0.423738 0.265769 0.521977 0.136 Uiso 1 1 calc R U . . .
H11B H 0.356785 0.307846 0.570034 0.136 Uiso 1 1 calc R U . . .
H11C H 0.410548 0.243126 0.587258 0.136 Uiso 1 1 calc R U . . .
C12 C 0.5164(3) 0.4261(3) 0.6961(2) 0.0357(9) Uani 1 1 d . U . . .
H12A H 0.511421 0.375312 0.712127 0.054 Uiso 1 1 calc R U . . .
H12B H 0.455372 0.442203 0.701387 0.054 Uiso 1 1 calc R U . . .
H12C H 0.575230 0.478855 0.720369 0.054 Uiso 1 1 calc R U . . .
C13 C 1.1280(3) 0.8366(3) 0.6937(2) 0.0361(10) Uani 1 1 d . . . . .
C14 C 1.1672(4) 0.7658(3) 0.6519(3) 0.0590(15) Uani 1 1 d . . . . .
H14A H 1.174022 0.724523 0.674770 0.089 Uiso 1 1 calc R U . A 3
H14C H 1.233091 0.796416 0.641890 0.089 Uiso 1 1 calc R U . A 3
H14B H 1.119913 0.730714 0.612069 0.089 Uiso 1 1 calc R U . A 3
C15 C 1.2001(3) 0.8896(3) 0.7567(2) 0.0425(11) Uani 1 1 d . . . . .
H15A H 1.174037 0.934399 0.783901 0.064 Uiso 1 1 calc R U . . .
H15B H 1.266492 0.921060 0.747842 0.064 Uiso 1 1 calc R U . . .
H15C H 1.205970 0.847175 0.778772 0.064 Uiso 1 1 calc R U . . .
C16 C 1.1147(4) 0.8995(3) 0.6584(2) 0.0485(12) Uani 1 1 d . . . . .
H16A H 1.068648 0.863507 0.618166 0.073 Uiso 1 1 calc R U . . .
H16B H 1.180160 0.932474 0.649148 0.073 Uiso 1 1 calc R U . . .
H16C H 1.086738 0.943224 0.685000 0.073 Uiso 1 1 calc R U . . .
C17 C 0.9627(3) 0.9968(2) 0.81360(19) 0.0312(9) Uani 1 1 d . . . . .
C18 C 1.0350(4) 1.0556(3) 0.8758(2) 0.0539(13) Uani 1 1 d . . . . .
H18A H 1.030983 1.019984 0.904795 0.081 Uiso 1 1 calc R U . . .
H18B H 1.016430 1.109239 0.896104 0.081 Uiso 1 1 calc R U . . .
H18C H 1.103908 1.075140 0.866263 0.081 Uiso 1 1 calc R U . . .
C19 C 0.9755(4) 1.0493(3) 0.7672(2) 0.0509(12) Uani 1 1 d . . . . .
H19A H 1.045288 1.065618 0.758926 0.076 Uiso 1 1 calc R U . . .
H19B H 0.959369 1.104879 0.785572 0.076 Uiso 1 1 calc R U . . .
H19C H 0.930102 1.011506 0.726974 0.076 Uiso 1 1 calc R U . . .
C20 C 0.8555(4) 0.9668(3) 0.8260(3) 0.0526(13) Uani 1 1 d . . . . .
H20A H 0.810563 0.930686 0.785360 0.079 Uiso 1 1 calc R U . . .
H20B H 0.837175 1.020533 0.846653 0.079 Uiso 1 1 calc R U . . .
H20C H 0.848905 0.929669 0.854144 0.079 Uiso 1 1 calc R U . . .
C21 C 0.8046(3) 0.7741(3) 0.6246(2) 0.0412(10) Uani 1 1 d . . . . .
C22 C 0.8290(5) 0.8186(4) 0.5734(2) 0.0614(15) Uani 1 1 d . . . . .
H22A H 0.782766 0.780410 0.533545 0.092 Uiso 1 1 calc R U . . .
H22B H 0.898448 0.825319 0.565918 0.092 Uiso 1 1 calc R U . . .
H22C H 0.821690 0.878797 0.587541 0.092 Uiso 1 1 calc R U . . .
C23 C 0.7013(4) 0.7674(4) 0.6409(3) 0.0696(17) Uani 1 1 d . . . . .
H23A H 0.695682 0.828298 0.654429 0.104 Uiso 1 1 calc R U . . .
H23B H 0.689750 0.741801 0.675823 0.104 Uiso 1 1 calc R U . . .
H23C H 0.650950 0.727804 0.603222 0.104 Uiso 1 1 calc R U . . .
C24 C 0.8146(4) 0.6796(3) 0.6031(2) 0.0557(13) Uani 1 1 d . . . . .
H24A H 0.803708 0.653596 0.637762 0.084 Uiso 1 1 calc R U . . .
H24B H 0.882199 0.684844 0.592244 0.084 Uiso 1 1 calc R U . . .
H24C H 0.764281 0.639941 0.565341 0.084 Uiso 1 1 calc R U . . .
C25 C 0.6590(3) 0.8980(3) 0.9761(2) 0.0355(9) Uani 1 1 d . . . . .
C26 C 0.6765(4) 0.8710(3) 1.0339(2) 0.0525(13) Uani 1 1 d . . . . .
H26A H 0.742666 0.863834 1.036448 0.079 Uiso 1 1 calc R U . . .
H26B H 0.624076 0.813124 1.030102 0.079 Uiso 1 1 calc R U . . .
H26C H 0.674043 0.918340 1.072646 0.079 Uiso 1 1 calc R U . . .
C27 C 0.7413(4) 0.9861(3) 0.9788(3) 0.0603(15) Uani 1 1 d . . . . .
H27A H 0.741417 1.035425 1.017099 0.090 Uiso 1 1 calc R U . . .
H27B H 0.728446 1.001680 0.940558 0.090 Uiso 1 1 calc R U . . .
H27C H 0.806889 0.977656 0.980535 0.090 Uiso 1 1 calc R U . . .
C28 C 0.5570(3) 0.9094(3) 0.9704(2) 0.0429(11) Uani 1 1 d . . . . .
H28A H 0.504161 0.852304 0.967538 0.064 Uiso 1 1 calc R U . . .
H28B H 0.546599 0.925010 0.931734 0.064 Uiso 1 1 calc R U . . .
H28C H 0.554421 0.958322 1.008061 0.064 Uiso 1 1 calc R U . . .
C29 C 0.4893(3) 0.7674(3) 0.7762(2) 0.0386(10) Uani 1 1 d . . . . .
C30 C 0.5836(4) 0.8460(3) 0.7788(2) 0.0466(11) Uani 1 1 d . . . . .
H30A H 0.576698 0.865323 0.741431 0.070 Uiso 1 1 calc R U . . .
H30B H 0.642267 0.826209 0.778556 0.070 Uiso 1 1 calc R U . . .
H30C H 0.592624 0.897205 0.817990 0.070 Uiso 1 1 calc R U . . .
C31 C 0.3970(4) 0.7952(5) 0.7748(3) 0.0718(18) Uani 1 1 d . . . . .
H31A H 0.404735 0.847447 0.813063 0.108 Uiso 1 1 calc R U . . .
H31B H 0.337274 0.744130 0.773961 0.108 Uiso 1 1 calc R U . . .
H31C H 0.389171 0.812171 0.736464 0.108 Uiso 1 1 calc R U . . .
C32 C 0.4779(4) 0.6825(3) 0.7193(2) 0.0525(13) Uani 1 1 d . . . . .
H32A H 0.475898 0.697102 0.679553 0.079 Uiso 1 1 calc R U . . .
H32B H 0.415330 0.633888 0.717954 0.079 Uiso 1 1 calc R U . . .
H32C H 0.535253 0.662180 0.724010 0.079 Uiso 1 1 calc R U . . .
C33 C 0.4338(3) 0.6108(3) 0.9131(2) 0.0338(9) Uani 1 1 d . . . . .
C34 C 0.3539(3) 0.6554(3) 0.9247(3) 0.0487(12) Uani 1 1 d . . . . .
H34A H 0.370140 0.699404 0.968169 0.073 Uiso 1 1 calc R U . . .
H34B H 0.288073 0.608587 0.919892 0.073 Uiso 1 1 calc R U . . .
H34C H 0.351813 0.686903 0.893618 0.073 Uiso 1 1 calc R U . . .
C35 C 0.4110(3) 0.5412(3) 0.8458(2) 0.0447(11) Uani 1 1 d . . . . .
H35A H 0.401360 0.570172 0.814247 0.067 Uiso 1 1 calc R U . . .
H35B H 0.349623 0.490075 0.842241 0.067 Uiso 1 1 calc R U . . .
H35C H 0.467464 0.518758 0.837775 0.067 Uiso 1 1 calc R U . . .
C36 C 0.4431(4) 0.5661(4) 0.9631(3) 0.0532(13) Uani 1 1 d . . . . .
H36A H 0.494460 0.537144 0.954465 0.080 Uiso 1 1 calc R U . . .
H36B H 0.378282 0.519925 0.961372 0.080 Uiso 1 1 calc R U . . .
H36C H 0.462755 0.612458 1.005718 0.080 Uiso 1 1 calc R U . . .
C37 C 0.3695(3) 0.2257(3) 0.7724(2) 0.0324(9) Uani 1 1 d . . . . .
C38 C 0.4247(4) 0.3053(3) 0.8314(2) 0.0455(11) Uani 1 1 d . . . . .
H38A H 0.472779 0.289013 0.854614 0.068 Uiso 1 1 calc R U . . .
H38B H 0.376344 0.320712 0.859041 0.068 Uiso 1 1 calc R U . . .
H38C H 0.461054 0.357849 0.818794 0.068 Uiso 1 1 calc R U . . .
C39 C 0.2939(4) 0.2465(4) 0.7344(3) 0.0569(14) Uani 1 1 d . . . . .
H39A H 0.328340 0.300463 0.722749 0.085 Uiso 1 1 calc R U . . .
H39B H 0.242221 0.258236 0.760356 0.085 Uiso 1 1 calc R U . . .
H39C H 0.262201 0.194356 0.695434 0.085 Uiso 1 1 calc R U . . .
C40 C 0.3174(3) 0.1414(3) 0.7900(3) 0.0475(12) Uani 1 1 d . . . . .
H40A H 0.278277 0.091631 0.751370 0.071 Uiso 1 1 calc R U . . .
H40B H 0.272244 0.154915 0.820850 0.071 Uiso 1 1 calc R U . . .
H40C H 0.368010 0.123180 0.809036 0.071 Uiso 1 1 calc R U . . .
C41 C 0.5000(3) 0.0383(3) 0.6355(2) 0.0381(10) Uani 1 1 d . . . . .
C42 C 0.4246(4) 0.0495(4) 0.5905(3) 0.0630(15) Uani 1 1 d . . . . .
H42A H 0.383821 0.081679 0.615493 0.095 Uiso 1 1 calc R U . . .
H42B H 0.380740 -0.010692 0.562354 0.095 Uiso 1 1 calc R U . . .
H42C H 0.460634 0.084713 0.564584 0.095 Uiso 1 1 calc R U . . .
C43 C 0.4470(4) -0.0151(3) 0.6769(3) 0.0531(13) Uani 1 1 d . . . . .
H43A H 0.497106 -0.016119 0.708492 0.080 Uiso 1 1 calc R U . . .
H43B H 0.408222 -0.077700 0.649929 0.080 Uiso 1 1 calc R U . . .
H43C H 0.401500 0.013855 0.699114 0.080 Uiso 1 1 calc R U . . .
C44 C 0.5674(4) -0.0069(3) 0.5983(3) 0.0601(15) Uani 1 1 d . . . . .
H44A H 0.602091 0.029507 0.572730 0.090 Uiso 1 1 calc R U . . .
H44B H 0.526596 -0.068081 0.569924 0.090 Uiso 1 1 calc R U . . .
H44C H 0.617186 -0.011560 0.628164 0.090 Uiso 1 1 calc R U . . .
C45 C 0.6373(3) 0.1724(3) 0.84447(19) 0.0319(9) Uani 1 1 d . . . . .
C46 C 0.5881(4) 0.1154(4) 0.8850(3) 0.0545(13) Uani 1 1 d . . . . .
H46A H 0.540510 0.140856 0.907765 0.082 Uiso 1 1 calc R U . . .
H46B H 0.640014 0.115925 0.916151 0.082 Uiso 1 1 calc R U . . .
H46C H 0.552129 0.052536 0.857341 0.082 Uiso 1 1 calc R U . . .
C47 C 0.7088(4) 0.1330(3) 0.8065(2) 0.0458(11) Uani 1 1 d . . . . .
H47A H 0.672025 0.069841 0.779645 0.069 Uiso 1 1 calc R U . . .
H47B H 0.763391 0.134335 0.836045 0.069 Uiso 1 1 calc R U . . .
H47C H 0.737062 0.169217 0.779304 0.069 Uiso 1 1 calc R U . . .
C48 C 0.6916(3) 0.2706(3) 0.88674(19) 0.0371(9) Uani 1 1 d . . . . .
H48A H 0.718335 0.307964 0.859902 0.056 Uiso 1 1 calc R U . . .
H48B H 0.747191 0.273198 0.916119 0.056 Uiso 1 1 calc R U . . .
H48C H 0.644324 0.294064 0.911438 0.056 Uiso 1 1 calc R U . . .
C49 C 0.9252(3) 0.1527(3) 0.6095(2) 0.0356(9) Uani 1 1 d . . . . .
C50 C 0.8875(5) 0.0975(3) 0.5383(2) 0.0586(15) Uani 1 1 d . . . . .
H50A H 0.825001 0.105805 0.525047 0.088 Uiso 1 1 calc R U . . .
H50B H 0.874661 0.032759 0.531694 0.088 Uiso 1 1 calc R U . . .
H50C H 0.938618 0.118735 0.512771 0.088 Uiso 1 1 calc R U . . .
C51 C 0.8439(3) 0.1287(3) 0.6506(2) 0.0448(11) Uani 1 1 d . . . . .
H51A H 0.869931 0.165443 0.695624 0.067 Uiso 1 1 calc R U . . .
H51B H 0.824726 0.063903 0.645904 0.067 Uiso 1 1 calc R U . . .
H51C H 0.784795 0.141542 0.636818 0.067 Uiso 1 1 calc R U . . .
C52 C 1.0202(4) 0.1377(3) 0.6311(2) 0.0461(11) Uani 1 1 d . . . . .
H52A H 1.070327 0.152129 0.603207 0.069 Uiso 1 1 calc R U . . .
H52B H 1.004091 0.073860 0.628650 0.069 Uiso 1 1 calc R U . . .
H52C H 1.047465 0.177378 0.675341 0.069 Uiso 1 1 calc R U . . .
C53 C 1.0273(3) 0.3760(3) 0.80307(18) 0.0295(8) Uani 1 1 d . . . . .
C54 C 0.9324(3) 0.3325(3) 0.8279(2) 0.0420(10) Uani 1 1 d . . . . .
H54A H 0.875465 0.343458 0.809011 0.063 Uiso 1 1 calc R U . . .
H54B H 0.941896 0.359297 0.874598 0.063 Uiso 1 1 calc R U . . .
H54C H 0.918788 0.266740 0.816029 0.063 Uiso 1 1 calc R U . . .
C55 C 1.1167(4) 0.3620(4) 0.8333(2) 0.0494(12) Uani 1 1 d . . . . .
H55A H 1.102900 0.296693 0.824700 0.074 Uiso 1 1 calc R U . . .
H55B H 1.128297 0.393183 0.879678 0.074 Uiso 1 1 calc R U . . .
H55C H 1.176626 0.387125 0.815170 0.074 Uiso 1 1 calc R U . . .
C56 C 1.0465(4) 0.4769(3) 0.8165(2) 0.0474(12) Uani 1 1 d . . . . .
H56A H 0.986066 0.485221 0.799723 0.071 Uiso 1 1 calc R U . A 3
H56B H 1.102930 0.501951 0.795541 0.071 Uiso 1 1 calc R U . A 3
H56C H 1.062952 0.508779 0.862750 0.071 Uiso 1 1 calc R U . A 3
C57 C 1.1388(3) 0.4298(3) 0.6287(2) 0.0358(9) Uani 1 1 d . . . . .
C58 C 1.1150(5) 0.3762(4) 0.5577(3) 0.0685(17) Uani 1 1 d . . . . .
H58A H 1.079589 0.311618 0.551473 0.103 Uiso 1 1 calc R U . . .
H58B H 1.177806 0.382782 0.539497 0.103 Uiso 1 1 calc R U . . .
H58C H 1.072270 0.399368 0.536260 0.103 Uiso 1 1 calc R U . . .
C59 C 1.2026(4) 0.3954(4) 0.6647(3) 0.0658(17) Uani 1 1 d . . . . .
H59A H 1.220423 0.434491 0.709645 0.099 Uiso 1 1 calc R U . . .
H59B H 1.264129 0.396824 0.645690 0.099 Uiso 1 1 calc R U . . .
H59C H 1.164560 0.332767 0.662034 0.099 Uiso 1 1 calc R U . . .
C60 C 1.1918(4) 0.5294(3) 0.6382(3) 0.0509(13) Uani 1 1 d . . . . .
H60A H 1.149293 0.551359 0.615427 0.076 Uiso 1 1 calc R U . A 3
H60C H 1.255853 0.537171 0.621377 0.076 Uiso 1 1 calc R U . A 3
H60B H 1.204828 0.564468 0.683973 0.076 Uiso 1 1 calc R U . A 3


_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 4.05377(18) . ?
U1 Cs1A 4.0176(3) . ?
U1 Cs1B 4.361(8) . ?
U1 Cs1C 3.991(13) . ?
U1 Si2 3.3679(10) . ?
U1 O1 2.200(2) . ?
U1 O5 2.169(2) . ?
U1 N1 2.064(3) . ?
U1 N2 2.301(3) . ?
U2 Cs1A 4.0644(3) . ?
U2 Cs1B 4.118(7) . ?
U2 Cs1C 4.535(12) . ?
U2 Si4 3.3367(11) . ?
U2 O9 2.173(2) . ?
U2 O13 2.197(2) . ?
U2 N1 2.074(3) . ?
U2 N3 2.305(3) . ?
Cs1A Si5 3.8469(10) . ?
Cs1A Si8 3.8696(10) . ?
Cs1A O1 3.326(2) . ?
Cs1A O2 3.005(2) . ?
Cs1A O13 3.378(2) . ?
Cs1A O16 2.998(2) . ?
Cs1A N1 3.086(3) . ?
Cs1B Si5 3.840(7) . ?
Cs1B Si8 4.203(8) . ?
Cs1B O1 3.489(8) . ?
Cs1B O2 3.048(7) . ?
Cs1B O13 3.613(8) . ?
Cs1B O16 3.312(9) . ?
Cs1B N1 3.317(8) . ?
Cs1C Si5 3.922(14) . ?
Cs1C O1 3.378(14) . ?
Cs1C O2 3.029(14) . ?
Cs1C O13 3.734(12) . ?
Cs1C O16 3.175(13) . ?
Cs1C N1 3.383(13) . ?
Cs1C C2 3.012(14) . ?
Cs1C C13 3.889(13) . ?
Cs1C C14 3.683(14) . ?
Cs1C C56 3.323(15) . ?
Cs1C C60 3.552(14) . ?
Si1 N2 1.719(3) . ?
Si1 C1 1.862(4) . ?
Si1 C2 1.864(5) . ?
Si1 C3 1.878(4) . ?
Si2 N2 1.720(3) . ?
Si2 C4 1.873(4) . ?
Si2 C5 1.863(4) . ?
Si2 C6 1.886(4) . ?
Si3 N3 1.719(3) . ?
Si3 C7 1.870(5) . ?
Si3 C8 1.878(5) . ?
Si3 C9 1.872(5) . ?
Si4 N3 1.714(3) . ?
Si4 C10 1.852(5) . ?
Si4 C11 1.860(5) . ?
Si4 C12 1.882(4) . ?
Si5 O1 1.601(2) . ?
Si5 O2 1.644(3) . ?
Si5 O3 1.618(3) . ?
Si5 O4 1.614(3) . ?
Si6 O5 1.606(3) . ?
Si6 O6 1.628(3) . ?
Si6 O7 1.624(3) . ?
Si6 O8 1.623(3) . ?
Si7 O9 1.605(2) . ?
Si7 O10 1.624(3) . ?
Si7 O11 1.633(3) . ?
Si7 O12 1.616(3) . ?
Si8 O13 1.595(3) . ?
Si8 O14 1.627(3) . ?
Si8 O15 1.624(3) . ?
Si8 O16 1.648(3) . ?
O2 C13 1.452(4) . ?
O3 C17 1.439(4) . ?
O4 C21 1.438(5) . ?
O6 C25 1.447(5) . ?
O7 C29 1.441(5) . ?
O8 C33 1.439(4) . ?
O10 C37 1.455(5) . ?
O11 C41 1.450(4) . ?
O12 C45 1.437(5) . ?
O14 C49 1.447(5) . ?
O15 C53 1.440(4) . ?
O16 C57 1.452(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
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 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
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 C14 1.522(6) . ?
C13 C15 1.528(6) . ?
C13 C16 1.514(6) . ?
C14 H14A 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.528(6) . ?
C17 C19 1.507(6) . ?
C17 C20 1.506(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.519(7) . ?
C21 C23 1.499(7) . ?
C21 C24 1.528(7) . ?
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 1.506(6) . ?
C25 C27 1.525(6) . ?
C25 C28 1.516(6) . ?
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 1.522(6) . ?
C29 C31 1.512(6) . ?
C29 C32 1.528(7) . ?
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 . ?
C33 C34 1.517(6) . ?
C33 C35 1.528(6) . ?
C33 C36 1.520(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.506(6) . ?
C37 C39 1.512(6) . ?
C37 C40 1.518(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.516(7) . ?
C41 C43 1.515(6) . ?
C41 C44 1.510(6) . ?
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 1.521(6) . ?
C45 C47 1.517(6) . ?
C45 C48 1.521(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.536(6) . ?
C49 C51 1.526(6) . ?
C49 C52 1.521(6) . ?
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 . ?
C53 C54 1.519(6) . ?
C53 C55 1.516(6) . ?
C53 C56 1.518(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.515(7) . ?
C57 C59 1.512(7) . ?
C57 C60 1.510(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60C 0.9800 . ?
C60 H60B 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 Cs1B 58.46(9) . . ?
Cs1A U1 U2 60.468(5) . . ?
Cs1C U1 U2 68.62(17) . . ?
Si2 U1 U2 91.648(17) . . ?
Si2 U1 Cs1A 113.010(18) . . ?
Si2 U1 Cs1B 124.75(12) . . ?
Si2 U1 Cs1C 101.5(2) . . ?
O1 U1 U2 109.46(6) . . ?
O1 U1 Cs1A 55.88(6) . . ?
O1 U1 Cs1B 52.48(11) . . ?
O1 U1 Cs1C 57.8(2) . . ?
O1 U1 Si2 138.46(7) . . ?
O1 U1 N2 110.49(10) . . ?
O5 U1 U2 111.45(7) . . ?
O5 U1 Cs1A 151.15(7) . . ?
O5 U1 Cs1B 138.13(14) . . ?
O5 U1 Cs1C 164.3(2) . . ?
O5 U1 Si2 94.16(7) . . ?
O5 U1 O1 109.54(9) . . ?
O5 U1 N2 111.97(10) . . ?
N1 U1 U2 11.57(9) . . ?
N1 U1 Cs1A 49.01(9) . . ?
N1 U1 Cs1B 47.00(12) . . ?
N1 U1 Cs1C 57.93(19) . . ?
N1 U1 Si2 97.93(9) . . ?
N1 U1 O1 98.57(11) . . ?
N1 U1 O5 120.31(11) . . ?
N1 U1 N2 105.05(12) . . ?
N2 U1 U2 103.80(7) . . ?
N2 U1 Cs1A 96.84(8) . . ?
N2 U1 Cs1B 109.88(15) . . ?
N2 U1 Cs1C 82.6(2) . . ?
N2 U1 Si2 28.05(8) . . ?
U1 U2 Cs1A 59.326(5) . . ?
U1 U2 Cs1B 64.50(11) . . ?
U1 U2 Cs1C 55.04(16) . . ?
Si4 U2 U1 92.58(2) . . ?
Si4 U2 Cs1A 108.66(2) . . ?
Si4 U2 Cs1B 95.85(14) . . ?
Si4 U2 Cs1C 119.0(2) . . ?
O9 U2 U1 110.52(7) . . ?
O9 U2 Cs1A 151.20(7) . . ?
O9 U2 Cs1B 165.30(15) . . ?
O9 U2 Cs1C 138.9(2) . . ?
O9 U2 Si4 98.24(7) . . ?
O9 U2 O13 110.32(9) . . ?
O9 U2 N3 113.46(11) . . ?
O13 U2 U1 108.00(7) . . ?
O13 U2 Cs1A 56.20(7) . . ?
O13 U2 Cs1B 61.16(13) . . ?
O13 U2 Cs1C 54.92(18) . . ?
O13 U2 Si4 135.07(7) . . ?
O13 U2 N3 106.58(11) . . ?
N1 U2 U1 11.52(9) . . ?
N1 U2 Cs1A 47.92(9) . . ?
N1 U2 Cs1B 53.10(14) . . ?
N1 U2 Cs1C 44.46(18) . . ?
N1 U2 Si4 95.05(9) . . ?
N1 U2 O9 121.08(11) . . ?
N1 U2 O13 98.66(11) . . ?
N1 U2 N3 105.01(12) . . ?
N3 U2 U1 107.74(8) . . ?
N3 U2 Cs1A 95.26(8) . . ?
N3 U2 Cs1B 81.09(16) . . ?
N3 U2 Cs1C 107.6(2) . . ?
N3 U2 Si4 28.57(8) . . ?
U1 Cs1A U2 60.206(5) . . ?
Si5 Cs1A U1 57.629(15) . . ?
Si5 Cs1A U2 111.188(16) . . ?
Si5 Cs1A Si8 166.45(2) . . ?
Si8 Cs1A U1 108.824(16) . . ?
Si8 Cs1A U2 56.931(15) . . ?
O1 Cs1A U1 33.20(4) . . ?
O1 Cs1A U2 89.22(4) . . ?
O1 Cs1A Si5 24.44(4) . . ?
O1 Cs1A Si8 142.01(4) . . ?
O1 Cs1A O13 120.35(6) . . ?
O2 Cs1A U1 80.22(5) . . ?
O2 Cs1A U2 134.91(5) . . ?
O2 Cs1A Si5 23.97(5) . . ?
O2 Cs1A Si8 167.91(5) . . ?
O2 Cs1A O1 47.62(6) . . ?
O2 Cs1A O13 167.57(6) . . ?
O2 Cs1A N1 107.83(7) . . ?
O13 Cs1A U1 88.33(4) . . ?
O13 Cs1A U2 32.71(4) . . ?
O13 Cs1A Si5 143.63(4) . . ?
O13 Cs1A Si8 24.23(4) . . ?
O16 Cs1A U1 131.74(5) . . ?
O16 Cs1A U2 79.60(5) . . ?
O16 Cs1A Si5 169.21(5) . . ?
O16 Cs1A Si8 23.70(5) . . ?
O16 Cs1A O1 164.51(6) . . ?
O16 Cs1A O2 145.29(7) . . ?
O16 Cs1A O13 47.13(6) . . ?
O16 Cs1A N1 106.59(7) . . ?
N1 Cs1A U1 30.32(6) . . ?
N1 Cs1A U2 29.92(6) . . ?
N1 Cs1A Si5 83.97(6) . . ?
N1 Cs1A Si8 82.91(6) . . ?
N1 Cs1A O1 60.42(7) . . ?
N1 Cs1A O13 59.96(7) . . ?
U2 Cs1B U1 57.03(10) . . ?
U2 Cs1B Si8 54.11(9) . . ?
Si5 Cs1B U1 54.66(10) . . ?
Si5 Cs1B U2 110.20(18) . . ?
Si5 Cs1B Si8 144.6(3) . . ?
Si8 Cs1B U1 97.00(17) . . ?
O1 Cs1B U1 30.01(8) . . ?
O1 Cs1B U2 86.18(16) . . ?
O1 Cs1B Si5 24.65(6) . . ?
O1 Cs1B Si8 124.2(2) . . ?
O1 Cs1B O13 110.0(2) . . ?
O2 Cs1B U1 74.19(16) . . ?
O2 Cs1B U2 131.2(2) . . ?
O2 Cs1B Si5 24.31(8) . . ?
O2 Cs1B Si8 140.6(3) . . ?
O2 Cs1B O1 45.74(12) . . ?
O2 Cs1B O13 144.4(3) . . ?
O2 Cs1B O16 128.5(3) . . ?
O2 Cs1B N1 101.2(2) . . ?
O13 Cs1B U1 80.30(15) . . ?
O13 Cs1B U2 32.18(7) . . ?
O13 Cs1B Si5 134.2(2) . . ?
O13 Cs1B Si8 21.93(6) . . ?
O16 Cs1B U1 112.8(2) . . ?
O16 Cs1B U2 75.53(15) . . ?
O16 Cs1B Si5 144.6(3) . . ?
O16 Cs1B Si8 21.42(7) . . ?
O16 Cs1B O1 134.3(3) . . ?
O16 Cs1B O13 43.35(11) . . ?
O16 Cs1B N1 94.8(2) . . ?
N1 Cs1B U1 27.07(8) . . ?
N1 Cs1B U2 29.99(8) . . ?
N1 Cs1B Si5 81.15(17) . . ?
N1 Cs1B Si8 75.22(16) . . ?
N1 Cs1B O1 56.66(14) . . ?
N1 Cs1B O13 55.55(13) . . ?
Si5 Cs1C U1 57.28(18) . . ?
O1 Cs1C U1 33.45(13) . . ?
O1 Cs1C Si5 23.88(10) . . ?
O1 Cs1C O13 109.6(3) . . ?
O1 Cs1C N1 57.1(2) . . ?
O1 Cs1C C13 65.9(2) . . ?
O1 Cs1C C14 86.7(3) . . ?
O1 Cs1C C60 148.9(5) . . ?
O2 Cs1C U1 80.4(3) . . ?
O2 Cs1C Si5 23.11(12) . . ?
O2 Cs1C O1 47.0(2) . . ?
O2 Cs1C O13 139.3(5) . . ?
O2 Cs1C O16 134.9(5) . . ?
O2 Cs1C N1 100.2(4) . . ?
O2 Cs1C C13 19.63(11) . . ?
O2 Cs1C C14 39.89(18) . . ?
O2 Cs1C C56 159.3(5) . . ?
O2 Cs1C C60 104.8(4) . . ?
O13 Cs1C U1 84.0(2) . . ?
O13 Cs1C Si5 127.5(4) . . ?
O13 Cs1C C13 148.5(4) . . ?
O16 Cs1C U1 126.7(3) . . ?
O16 Cs1C Si5 147.5(5) . . ?
O16 Cs1C O1 146.0(5) . . ?
O16 Cs1C O13 42.78(15) . . ?
O16 Cs1C N1 96.1(3) . . ?
O16 Cs1C C13 124.3(4) . . ?
O16 Cs1C C14 101.6(4) . . ?
O16 Cs1C C56 64.1(3) . . ?
O16 Cs1C C60 40.78(17) . . ?
N1 Cs1C U1 31.13(12) . . ?
N1 Cs1C Si5 79.1(3) . . ?
N1 Cs1C O13 53.89(18) . . ?
N1 Cs1C C13 119.7(4) . . ?
N1 Cs1C C14 133.3(5) . . ?
N1 Cs1C C60 134.7(4) . . ?
C2 Cs1C U1 67.4(3) . . ?
C2 Cs1C Si5 74.4(3) . . ?
C2 Cs1C O1 70.0(3) . . ?
C2 Cs1C O2 82.5(3) . . ?
C2 Cs1C O13 124.9(4) . . ?
C2 Cs1C O16 138.1(5) . . ?
C2 Cs1C N1 93.7(4) . . ?
C2 Cs1C C13 84.1(3) . . ?
C2 Cs1C C14 100.8(3) . . ?
C2 Cs1C C56 76.9(4) . . ?
C2 Cs1C C60 126.3(4) . . ?
C13 Cs1C U1 99.0(3) . . ?
C13 Cs1C Si5 42.13(15) . . ?
C14 Cs1C U1 120.1(4) . . ?
C14 Cs1C Si5 62.9(2) . . ?
C14 Cs1C O13 134.2(4) . . ?
C14 Cs1C C13 22.98(12) . . ?
C56 Cs1C U1 93.0(3) . . ?
C56 Cs1C Si5 144.9(4) . . ?
C56 Cs1C O1 124.6(4) . . ?
C56 Cs1C O13 58.1(2) . . ?
C56 Cs1C N1 82.9(3) . . ?
C56 Cs1C C13 151.6(4) . . ?
C56 Cs1C C14 143.5(4) . . ?
C56 Cs1C C60 86.4(3) . . ?
C60 Cs1C U1 165.5(4) . . ?
C60 Cs1C Si5 127.2(4) . . ?
C60 Cs1C O13 83.4(3) . . ?
C60 Cs1C C13 88.1(3) . . ?
C60 Cs1C C14 65.4(2) . . ?
N2 Si1 C1 108.18(19) . . ?
N2 Si1 C2 110.32(18) . . ?
N2 Si1 C3 114.77(19) . . ?
C1 Si1 C2 107.5(2) . . ?
C1 Si1 C3 109.6(2) . . ?
C2 Si1 C3 106.3(2) . . ?
N2 Si2 U1 38.97(10) . . ?
N2 Si2 C4 112.67(18) . . ?
N2 Si2 C5 114.00(19) . . ?
N2 Si2 C6 108.01(16) . . ?
C4 Si2 U1 116.05(14) . . ?
C4 Si2 C6 105.9(2) . . ?
C5 Si2 U1 133.86(15) . . ?
C5 Si2 C4 109.2(2) . . ?
C5 Si2 C6 106.6(2) . . ?
C6 Si2 U1 69.94(12) . . ?
N3 Si3 C7 110.15(19) . . ?
N3 Si3 C8 110.76(19) . . ?
N3 Si3 C9 114.8(2) . . ?
C7 Si3 C8 106.1(2) . . ?
C7 Si3 C9 107.7(2) . . ?
C9 Si3 C8 106.9(3) . . ?
N3 Si4 U2 40.03(10) . . ?
N3 Si4 C10 113.4(3) . . ?
N3 Si4 C11 113.2(2) . . ?
N3 Si4 C12 108.57(17) . . ?
C10 Si4 U2 125.8(2) . . ?
C10 Si4 C11 109.0(4) . . ?
C10 Si4 C12 105.7(2) . . ?
C11 Si4 U2 124.6(3) . . ?
C11 Si4 C12 106.5(3) . . ?
C12 Si4 U2 68.54(12) . . ?
O1 Si5 Cs1A 59.26(9) . . ?
O1 Si5 Cs1B 65.33(15) . . ?
O1 Si5 Cs1C 58.7(2) . . ?
O1 Si5 O2 104.91(13) . . ?
O1 Si5 O3 114.43(14) . . ?
O1 Si5 O4 114.03(15) . . ?
O2 Si5 Cs1A 47.95(9) . . ?
O2 Si5 Cs1B 49.78(14) . . ?
O2 Si5 Cs1C 46.3(2) . . ?
O3 Si5 Cs1A 136.55(10) . . ?
O3 Si5 Cs1B 149.86(17) . . ?
O3 Si5 Cs1C 121.4(2) . . ?
O3 Si5 O2 106.09(14) . . ?
O4 Si5 Cs1A 115.50(10) . . ?
O4 Si5 Cs1B 100.46(18) . . ?
O4 Si5 Cs1C 130.8(2) . . ?
O4 Si5 O2 111.06(16) . . ?
O4 Si5 O3 106.11(14) . . ?
O5 Si6 O6 104.92(14) . . ?
O5 Si6 O7 112.72(14) . . ?
O5 Si6 O8 113.95(14) . . ?
O7 Si6 O6 113.36(14) . . ?
O8 Si6 O6 107.23(14) . . ?
O8 Si6 O7 104.75(14) . . ?
O9 Si7 O10 113.04(14) . . ?
O9 Si7 O11 104.69(14) . . ?
O9 Si7 O12 113.60(14) . . ?
O10 Si7 O11 107.58(14) . . ?
O12 Si7 O10 105.26(14) . . ?
O12 Si7 O11 112.69(14) . . ?
O13 Si8 Cs1A 60.36(9) . . ?
O13 Si8 Cs1B 57.77(14) . . ?
O13 Si8 Cs1C 67.5(2) . . ?
O13 Si8 O14 114.30(15) . . ?
O13 Si8 O15 113.39(14) . . ?
O13 Si8 O16 104.97(13) . . ?
O14 Si8 Cs1A 136.56(10) . . ?
O14 Si8 Cs1B 123.63(16) . . ?
O14 Si8 Cs1C 148.8(2) . . ?
O14 Si8 O16 106.23(14) . . ?
O15 Si8 Cs1A 114.51(10) . . ?
O15 Si8 Cs1B 128.10(16) . . ?
O15 Si8 Cs1C 99.8(2) . . ?
O15 Si8 O14 106.86(14) . . ?
O15 Si8 O16 110.89(14) . . ?
O16 Si8 Cs1A 46.99(9) . . ?
O16 Si8 Cs1B 47.20(13) . . ?
O16 Si8 Cs1C 47.6(2) . . ?
U1 O1 Cs1A 90.92(8) . . ?
U1 O1 Cs1B 97.51(15) . . ?
U1 O1 Cs1C 88.8(2) . . ?
Si5 O1 U1 172.46(15) . . ?
Si5 O1 Cs1A 96.30(10) . . ?
Si5 O1 Cs1B 90.03(16) . . ?
Si5 O1 Cs1C 97.5(2) . . ?
Si5 O2 Cs1A 108.08(11) . . ?
Si5 O2 Cs1B 105.91(18) . . ?
Si5 O2 Cs1C 110.6(3) . . ?
C13 O2 Cs1A 121.9(2) . . ?
C13 O2 Cs1B 121.5(2) . . ?
C13 O2 Cs1C 115.9(3) . . ?
C13 O2 Si5 130.0(2) . . ?
C17 O3 Si5 133.5(3) . . ?
C21 O4 Si5 134.2(3) . . ?
Si6 O5 U1 152.29(16) . . ?
C25 O6 Si6 131.2(2) . . ?
C29 O7 Si6 132.1(2) . . ?
C33 O8 Si6 131.9(2) . . ?
Si7 O9 U2 147.79(16) . . ?
C37 O10 Si7 132.6(2) . . ?
C41 O11 Si7 131.5(2) . . ?
C45 O12 Si7 133.3(2) . . ?
U2 O13 Cs1A 91.08(8) . . ?
U2 O13 Cs1B 86.66(14) . . ?
U2 O13 Cs1C 96.3(2) . . ?
Si8 O13 U2 172.99(16) . . ?
Si8 O13 Cs1A 95.41(11) . . ?
Si8 O13 Cs1B 100.30(17) . . ?
Si8 O13 Cs1C 89.3(2) . . ?
C49 O14 Si8 132.7(3) . . ?
C53 O15 Si8 133.4(2) . . ?
Si8 O16 Cs1A 109.31(11) . . ?
Si8 O16 Cs1B 111.39(16) . . ?
Si8 O16 Cs1C 109.8(3) . . ?
C57 O16 Cs1A 120.5(2) . . ?
C57 O16 Cs1B 117.8(2) . . ?
C57 O16 Cs1C 115.2(3) . . ?
C57 O16 Si8 129.9(2) . . ?
U1 N1 U2 156.91(17) . . ?
U1 N1 Cs1A 100.67(11) . . ?
U1 N1 Cs1B 105.93(17) . . ?
U1 N1 Cs1C 90.9(2) . . ?
U2 N1 Cs1A 102.16(11) . . ?
U2 N1 Cs1B 96.91(16) . . ?
U2 N1 Cs1C 110.1(2) . . ?
Si1 N2 U1 120.07(15) . . ?
Si1 N2 Si2 125.33(18) . . ?
Si2 N2 U1 112.98(15) . . ?
Si3 N3 U2 121.89(16) . . ?
Si4 N3 U2 111.40(16) . . ?
Si4 N3 Si3 126.65(18) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Cs1C C2 H2A 52.5 . . ?
Cs1C C2 H2B 57.0 . . ?
Cs1C C2 H2C 123.8 . . ?
Si1 C2 Cs1C 126.7(3) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 Cs1C 44.5(3) . . ?
O2 C13 C14 105.7(3) . . ?
O2 C13 C15 108.2(3) . . ?
O2 C13 C16 111.6(4) . . ?
C14 C13 Cs1C 70.9(3) . . ?
C14 C13 C15 109.6(4) . . ?
C15 C13 Cs1C 94.7(3) . . ?
C16 C13 Cs1C 150.6(4) . . ?
C16 C13 C14 110.1(4) . . ?
C16 C13 C15 111.5(4) . . ?
Cs1C C14 H14A 37.5 . . ?
Cs1C C14 H14C 146.7 . . ?
Cs1C C14 H14B 91.4 . . ?
C13 C14 Cs1C 86.1(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14C 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 C18 105.1(3) . . ?
O3 C17 C19 109.8(3) . . ?
O3 C17 C20 109.9(3) . . ?
C19 C17 C18 109.1(4) . . ?
C20 C17 C18 111.1(4) . . ?
C20 C17 C19 111.6(4) . . ?
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 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 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 C22 105.7(4) . . ?
O4 C21 C23 107.3(4) . . ?
O4 C21 C24 111.5(4) . . ?
C22 C21 C24 110.2(4) . . ?
C23 C21 C22 111.8(5) . . ?
C23 C21 C24 110.2(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C25 C26 108.8(3) . . ?
O6 C25 C27 105.1(3) . . ?
O6 C25 C28 111.0(3) . . ?
C26 C25 C27 111.2(4) . . ?
C26 C25 C28 111.1(4) . . ?
C28 C25 C27 109.6(4) . . ?
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 . . ?
O7 C29 C30 109.6(3) . . ?
O7 C29 C31 105.3(4) . . ?
O7 C29 C32 108.4(3) . . ?
C30 C29 C32 111.3(4) . . ?
C31 C29 C30 110.7(4) . . ?
C31 C29 C32 111.3(4) . . ?
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 . . ?
O8 C33 C34 109.3(3) . . ?
O8 C33 C35 109.9(3) . . ?
O8 C33 C36 105.1(4) . . ?
C34 C33 C35 111.2(4) . . ?
C34 C33 C36 110.7(4) . . ?
C36 C33 C35 110.5(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O10 C37 C38 110.7(3) . . ?
O10 C37 C39 104.7(4) . . ?
O10 C37 C40 108.4(3) . . ?
C38 C37 C39 112.0(4) . . ?
C38 C37 C40 110.8(4) . . ?
C39 C37 C40 110.0(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O11 C41 C42 107.9(4) . . ?
O11 C41 C43 110.7(3) . . ?
O11 C41 C44 105.7(3) . . ?
C43 C41 C42 111.0(4) . . ?
C44 C41 C42 110.5(4) . . ?
C44 C41 C43 110.9(4) . . ?
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 . . ?
O12 C45 C46 105.5(3) . . ?
O12 C45 C47 109.9(3) . . ?
O12 C45 C48 109.2(3) . . ?
C46 C45 C48 110.0(4) . . ?
C47 C45 C46 111.0(4) . . ?
C47 C45 C48 111.1(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O14 C49 C50 105.1(3) . . ?
O14 C49 C51 109.9(3) . . ?
O14 C49 C52 109.1(3) . . ?
C51 C49 C50 111.4(4) . . ?
C52 C49 C50 109.9(4) . . ?
C52 C49 C51 111.3(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O15 C53 C54 108.1(3) . . ?
O15 C53 C55 106.0(3) . . ?
O15 C53 C56 111.3(3) . . ?
C55 C53 C54 110.1(4) . . ?
C55 C53 C56 110.4(4) . . ?
C56 C53 C54 110.9(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Cs1C C56 H56A 50.5 . . ?
Cs1C C56 H56B 60.9 . . ?
Cs1C C56 H56C 112.6 . . ?
C53 C56 Cs1C 137.6(4) . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O16 C57 C58 108.0(4) . . ?
O16 C57 C59 110.9(3) . . ?
O16 C57 C60 106.3(3) . . ?
C59 C57 C58 111.9(4) . . ?
C60 C57 C58 109.5(4) . . ?
C60 C57 C59 110.1(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Cs1C C60 H60A 67.7 . . ?
Cs1C C60 H60C 152.7 . . ?
Cs1C C60 H60B 51.5 . . ?
C57 C60 Cs1C 96.5(3) . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60C 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60C C60 H60B 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 Si2 N2 Si1 165.4(3) . . . . ?
U2 Si4 N3 Si3 177.3(3) . . . . ?
Cs1A Si5 O2 C13 -178.5(4) . . . . ?
Cs1A Si5 O3 C17 -161.9(3) . . . . ?
Cs1A Si5 O4 C21 19.9(4) . . . . ?
Cs1A Si8 O14 C49 -164.4(3) . . . . ?
Cs1A Si8 O15 C53 29.1(4) . . . . ?
Cs1A Si8 O16 C57 173.2(4) . . . . ?
Cs1A O2 C13 C14 17.9(5) . . . . ?
Cs1A O2 C13 C15 -99.5(3) . . . . ?
Cs1A O2 C13 C16 137.5(3) . . . . ?
Cs1A O16 C57 C58 -108.7(4) . . . . ?
Cs1A O16 C57 C59 128.3(4) . . . . ?
Cs1A O16 C57 C60 8.7(4) . . . . ?
Cs1B Si5 O2 C13 161.6(4) . . . . ?
Cs1B Si5 O3 C17 -174.0(3) . . . . ?
Cs1B Si5 O4 C21 21.5(4) . . . . ?
Cs1B Si8 O14 C49 -158.9(3) . . . . ?
Cs1B Si8 O15 C53 28.8(4) . . . . ?
Cs1B Si8 O16 C57 -168.2(4) . . . . ?
Cs1B O2 C13 C14 -4.8(5) . . . . ?
Cs1B O2 C13 C15 -122.1(4) . . . . ?
Cs1B O2 C13 C16 114.9(4) . . . . ?
Cs1B O16 C57 C58 -88.8(4) . . . . ?
Cs1B O16 C57 C59 148.2(4) . . . . ?
Cs1B O16 C57 C60 28.6(5) . . . . ?
Cs1C Si5 O2 C13 -157.5(5) . . . . ?
Cs1C Si5 O3 C17 -158.5(4) . . . . ?
Cs1C Si5 O4 C21 22.4(5) . . . . ?
Cs1C Si8 O14 C49 -178.8(4) . . . . ?
Cs1C Si8 O15 C53 31.9(4) . . . . ?
Cs1C Si8 O16 C57 152.8(5) . . . . ?
Cs1C O2 C13 C14 39.6(5) . . . . ?
Cs1C O2 C13 C15 -77.7(4) . . . . ?
Cs1C O2 C13 C16 159.2(4) . . . . ?
Cs1C O16 C57 C58 -129.6(5) . . . . ?
Cs1C O16 C57 C59 107.4(5) . . . . ?
Cs1C O16 C57 C60 -12.2(5) . . . . ?
Si5 O2 C13 Cs1C 156.5(5) . . . . ?
Si5 O2 C13 C14 -163.9(3) . . . . ?
Si5 O2 C13 C15 78.8(4) . . . . ?
Si5 O2 C13 C16 -44.2(5) . . . . ?
Si5 O3 C17 C18 164.0(3) . . . . ?
Si5 O3 C17 C19 -78.8(5) . . . . ?
Si5 O3 C17 C20 44.4(5) . . . . ?
Si5 O4 C21 C22 -139.2(4) . . . . ?
Si5 O4 C21 C23 101.3(5) . . . . ?
Si5 O4 C21 C24 -19.5(6) . . . . ?
Si6 O6 C25 C26 84.7(4) . . . . ?
Si6 O6 C25 C27 -156.1(3) . . . . ?
Si6 O6 C25 C28 -37.8(5) . . . . ?
Si6 O7 C29 C30 -44.3(5) . . . . ?
Si6 O7 C29 C31 -163.4(4) . . . . ?
Si6 O7 C29 C32 77.4(4) . . . . ?
Si6 O8 C33 C34 -81.4(4) . . . . ?
Si6 O8 C33 C35 40.9(5) . . . . ?
Si6 O8 C33 C36 159.8(3) . . . . ?
Si7 O10 C37 C38 41.2(5) . . . . ?
Si7 O10 C37 C39 162.1(3) . . . . ?
Si7 O10 C37 C40 -80.6(4) . . . . ?
Si7 O11 C41 C42 81.7(5) . . . . ?
Si7 O11 C41 C43 -39.9(5) . . . . ?
Si7 O11 C41 C44 -160.0(3) . . . . ?
Si7 O12 C45 C46 -170.1(3) . . . . ?
Si7 O12 C45 C47 -50.3(5) . . . . ?
Si7 O12 C45 C48 71.7(4) . . . . ?
Si8 O14 C49 C50 161.6(3) . . . . ?
Si8 O14 C49 C51 41.6(5) . . . . ?
Si8 O14 C49 C52 -80.7(4) . . . . ?
Si8 O15 C53 C54 86.8(4) . . . . ?
Si8 O15 C53 C55 -155.1(3) . . . . ?
Si8 O15 C53 C56 -35.1(5) . . . . ?
Si8 O16 C57 C58 78.8(5) . . . . ?
Si8 O16 C57 C59 -44.2(5) . . . . ?
Si8 O16 C57 C60 -163.9(3) . . . . ?
O1 Si5 O2 Cs1A 17.75(16) . . . . ?
O1 Si5 O2 Cs1B 37.7(2) . . . . ?
O1 Si5 O2 Cs1C -3.2(3) . . . . ?
O1 Si5 O2 C13 -160.7(3) . . . . ?
O1 Si5 O3 C17 -91.6(3) . . . . ?
O1 Si5 O4 C21 -46.0(4) . . . . ?
O2 Si5 O1 Cs1A -15.27(14) . . . . ?
O2 Si5 O1 Cs1B -30.9(2) . . . . ?
O2 Si5 O1 Cs1C 2.7(3) . . . . ?
O2 Si5 O3 C17 153.3(3) . . . . ?
O2 Si5 O4 C21 72.2(4) . . . . ?
O2 C13 C14 Cs1C -28.2(4) . . . . ?
O3 Si5 O1 Cs1A -131.11(12) . . . . ?
O3 Si5 O1 Cs1B -146.78(19) . . . . ?
O3 Si5 O1 Cs1C -113.1(3) . . . . ?
O3 Si5 O2 Cs1A 139.23(12) . . . . ?
O3 Si5 O2 Cs1B 159.2(2) . . . . ?
O3 Si5 O2 Cs1C 118.3(3) . . . . ?
O3 Si5 O2 C13 -39.2(4) . . . . ?
O3 Si5 O4 C21 -172.9(4) . . . . ?
O4 Si5 O1 Cs1A 106.46(13) . . . . ?
O4 Si5 O1 Cs1B 90.8(2) . . . . ?
O4 Si5 O1 Cs1C 124.4(3) . . . . ?
O4 Si5 O2 Cs1A -105.91(14) . . . . ?
O4 Si5 O2 Cs1B -85.9(2) . . . . ?
O4 Si5 O2 Cs1C -126.9(3) . . . . ?
O4 Si5 O2 C13 75.6(4) . . . . ?
O4 Si5 O3 C17 35.1(4) . . . . ?
O5 Si6 O6 C25 -168.8(3) . . . . ?
O5 Si6 O7 C29 -39.9(4) . . . . ?
O5 Si6 O8 C33 -88.6(3) . . . . ?
O6 Si6 O5 U1 32.0(4) . . . . ?
O6 Si6 O7 C29 79.1(4) . . . . ?
O6 Si6 O8 C33 155.7(3) . . . . ?
O7 Si6 O5 U1 155.8(3) . . . . ?
O7 Si6 O6 C25 67.8(4) . . . . ?
O7 Si6 O8 C33 35.0(3) . . . . ?
O8 Si6 O5 U1 -84.9(3) . . . . ?
O8 Si6 O6 C25 -47.3(4) . . . . ?
O8 Si6 O7 C29 -164.3(3) . . . . ?
O9 Si7 O10 C37 -92.6(3) . . . . ?
O9 Si7 O11 C41 -164.9(3) . . . . ?
O9 Si7 O12 C45 -39.1(4) . . . . ?
O10 Si7 O9 U2 -77.2(3) . . . . ?
O10 Si7 O11 C41 -44.4(4) . . . . ?
O10 Si7 O12 C45 -163.2(3) . . . . ?
O11 Si7 O9 U2 39.6(3) . . . . ?
O11 Si7 O10 C37 152.3(3) . . . . ?
O11 Si7 O12 C45 79.8(3) . . . . ?
O12 Si7 O9 U2 162.9(2) . . . . ?
O12 Si7 O10 C37 32.0(3) . . . . ?
O12 Si7 O11 C41 71.1(4) . . . . ?
O13 Si8 O14 C49 -92.6(4) . . . . ?
O13 Si8 O15 C53 -37.7(4) . . . . ?
O13 Si8 O16 Cs1A 18.27(15) . . . . ?
O13 Si8 O16 Cs1B -0.3(2) . . . . ?
O13 Si8 O16 Cs1C 38.7(3) . . . . ?
O13 Si8 O16 C57 -168.5(3) . . . . ?
O14 Si8 O13 Cs1A -131.27(12) . . . . ?
O14 Si8 O13 Cs1B -115.70(19) . . . . ?
O14 Si8 O13 Cs1C -146.0(3) . . . . ?
O14 Si8 O15 C53 -164.5(3) . . . . ?
O14 Si8 O16 Cs1A 139.70(12) . . . . ?
O14 Si8 O16 Cs1B 121.1(2) . . . . ?
O14 Si8 O16 Cs1C 160.1(3) . . . . ?
O14 Si8 O16 C57 -47.1(4) . . . . ?
O15 Si8 O13 Cs1A 105.90(12) . . . . ?
O15 Si8 O13 Cs1B 121.47(19) . . . . ?
O15 Si8 O13 Cs1C 91.2(3) . . . . ?
O15 Si8 O14 C49 33.7(4) . . . . ?
O15 Si8 O16 Cs1A -104.54(13) . . . . ?
O15 Si8 O16 Cs1B -123.1(2) . . . . ?
O15 Si8 O16 Cs1C -84.2(3) . . . . ?
O15 Si8 O16 C57 68.7(3) . . . . ?
O15 C53 C56 Cs1C 15.0(7) . . . . ?
O16 Si8 O13 Cs1A -15.29(13) . . . . ?
O16 Si8 O13 Cs1B 0.3(2) . . . . ?
O16 Si8 O13 Cs1C -30.0(3) . . . . ?
O16 Si8 O14 C49 152.1(3) . . . . ?
O16 Si8 O15 C53 80.1(3) . . . . ?
O16 C57 C60 Cs1C 9.9(4) . . . . ?
N2 Si1 C2 Cs1C 7.3(5) . . . . ?
C1 Si1 N2 U1 58.8(2) . . . . ?
C1 Si1 N2 Si2 -105.6(3) . . . . ?
C1 Si1 C2 Cs1C -110.4(4) . . . . ?
C2 Si1 N2 U1 -58.5(2) . . . . ?
C2 Si1 N2 Si2 137.1(2) . . . . ?
C3 Si1 N2 U1 -178.5(2) . . . . ?
C3 Si1 N2 Si2 17.1(3) . . . . ?
C3 Si1 C2 Cs1C 132.3(4) . . . . ?
C4 Si2 N2 U1 -103.9(2) . . . . ?
C4 Si2 N2 Si1 61.5(3) . . . . ?
C5 Si2 N2 U1 130.97(19) . . . . ?
C5 Si2 N2 Si1 -63.6(3) . . . . ?
C6 Si2 N2 U1 12.7(2) . . . . ?
C6 Si2 N2 Si1 178.1(2) . . . . ?
C7 Si3 N3 U2 57.6(3) . . . . ?
C7 Si3 N3 Si4 -119.5(3) . . . . ?
C8 Si3 N3 U2 -59.6(3) . . . . ?
C8 Si3 N3 Si4 123.4(3) . . . . ?
C9 Si3 N3 U2 179.3(2) . . . . ?
C9 Si3 N3 Si4 2.3(3) . . . . ?
C10 Si4 N3 U2 118.4(3) . . . . ?
C10 Si4 N3 Si3 -64.3(3) . . . . ?
C11 Si4 N3 U2 -116.8(3) . . . . ?
C11 Si4 N3 Si3 60.6(4) . . . . ?
C12 Si4 N3 U2 1.2(2) . . . . ?
C12 Si4 N3 Si3 178.6(2) . . . . ?
C15 C13 C14 Cs1C 88.2(4) . . . . ?
C16 C13 C14 Cs1C -148.8(4) . . . . ?
C54 C53 C56 Cs1C -105.3(6) . . . . ?
C55 C53 C56 Cs1C 132.5(5) . . . . ?
C58 C57 C60 Cs1C 126.3(4) . . . . ?
C59 C57 C60 Cs1C -110.2(4) . . . . ?

_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 1.797
_oxdiff_exptl_absorpt_empirical_full_min 0.710
####################################################################### 
# 
# 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_mk-486
_database_code_depnum_ccdc_archive 'CCDC 2174752'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2022-05-24 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_audit_creation_date             2022-03-24
_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         'C60 H144 K3 N5 O16 Si8 U2, C7 H8'
_chemical_formula_sum            'C67 H152 K3 N5 O16 Si8 U2'
_chemical_formula_weight         2102.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C67 H142 N5 O16 Si8 K3 U2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   17.5895(2)
_cell_length_b                   26.3839(4)
_cell_length_c                   21.3250(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.7630(10)
_cell_angle_gamma                90
_cell_volume                     9753.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24436
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.3950
_cell_measurement_theta_min      3.9500
_shelx_estimated_absorpt_T_max   0.437
_shelx_estimated_absorpt_T_min   0.207
_exptl_absorpt_coefficient_mu    11.804
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.199
_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 brown'
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4280
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 2 0.0949
-1 1 -2 0.0796
-1 0 1 0.0513
1 0 -1 0.0324
0 -1 0 0.0541
0 1 0 0.0439
2 1 1 0.0820
-2 -1 -1 0.0927
-1 1 1 0.0506
1 -1 -1 0.0385
-6 -2 12 0.0637
10 -3 -7 0.0357
-6 -13 6 0.0535
10 6 -5 0.0431
11 -1 -3 0.0433
7 13 -6 0.0397
-6 7 12 0.0638
5 2 11 0.0946
-8 -12 2 0.0637
-4 14 7 0.0490
-8 -8 9 0.0486
10 3 -7 0.0312
3 -13 7 0.0822

_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.084
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
1.0008 -1.0003 2.0008 -0.0332 0.1576 0.1063
-1.0008 1.0003 -2.0008 0.0332 -0.1576 -0.1063
-1.0003 0.0000 1.0003 -0.0297 0.0597 -0.0814
1.0003 -0.0000 -1.0003 0.0297 -0.0597 0.0814
0.0000 -1.0003 0.0002 -0.0554 -0.0024 0.0184
-0.0000 1.0003 -0.0002 0.0554 0.0024 -0.0184
2.0010 1.0002 1.0001 0.1073 0.1027 0.1508
-2.0010 -1.0002 -1.0001 -0.1073 -0.1027 -0.1508
-1.0003 1.0003 1.0000 0.0257 0.0621 -0.0998
1.0003 -1.0003 -1.0000 -0.0257 -0.0621 0.0998
-6.3247 -2.4834 12.4835 -0.3408 0.8226 -0.4553
10.4939 -2.5981 -7.1215 0.1591 -0.3861 0.9086
-6.4898 -12.8201 5.9786 -0.9014 0.3189 -0.2927
10.4594 5.7787 -5.1111 0.6171 -0.2190 0.7558
11.3584 -1.3944 -3.2188 0.2395 -0.0858 0.9671
6.5215 12.7875 -5.9789 0.9005 -0.3186 0.2960
-5.8457 6.7834 11.5994 0.1877 0.7868 -0.5879
4.8259 2.0224 11.2728 0.2148 0.8954 0.3901
-8.0048 -12.1899 2.1879 -0.8982 0.0225 -0.4391
-4.0597 14.3180 6.5253 0.6663 0.4578 -0.5886
-8.1512 -7.8630 8.8843 -0.6793 0.5213 -0.5165
10.4434 3.1818 -7.0461 0.4777 -0.3672 0.7981
3.4263 -13.3759 6.7609 -0.6647 0.5087 0.5472

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27008
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.829
_diffrn_reflns_theta_min         3.017
_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 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    -81.00 -46.00   1.00    7.00    --  -40.91 100.00  55.00   35
  2  ω    -40.00 -14.00   1.00    7.00    --  -40.91 100.00  55.00   26
  3  ω    104.00 167.00   1.00   28.00    --  105.15 100.00  55.00   63
  4  ω     60.00 107.00   1.00   28.00    --  105.15-100.00 -50.00   47
  5  ω   -110.00 -83.00   1.00    7.00    --  -40.91 -57.00-120.00   27
  6  ω    -65.00 -13.00   1.00    7.00    --  -40.91 -57.00-120.00   52
  7  ω   -113.00 -43.00   1.00    7.00    --  -40.91 -57.00 120.00   70
  8  ω    -60.00  33.00   1.00    7.00    --  -40.91  38.00 -90.00   93
  9  ω    -81.00 -24.00   1.00    7.00    --  -40.91 125.00 150.00   57
 10  ω    -32.00  64.00   1.00    7.00    --   40.91 -38.00 -30.00   96
 11  ω     29.00  59.00   1.00    7.00    --   40.91-100.00 -50.00   30
 12  ω     30.00  73.00   1.00    7.00    --   40.91-125.00-180.00   43
 13  ω     66.00 109.00   1.00   28.00    --  105.15-111.00-120.00   43
 14  ω     68.00 109.00   1.00   28.00    --  105.15-111.00 150.00   41
 15  ω    106.00 169.00   1.00   28.00    --  105.15 111.00   0.00   63
 16  ω     80.00 107.00   1.00   28.00    --  105.15  45.00 150.00   27
 17  ω     86.00 178.00   1.00   28.00    --  105.15  45.00 120.00   92
 18  ω    142.00 174.00   1.00   28.00    --  105.15 111.00  30.00   32
 19  ω     33.00 130.00   1.00   28.00    --  105.15 -45.00 -30.00   97
 20  ω    104.00 175.00   1.00   28.00    --  105.15 111.00 -60.00   71
 21  ω    126.00 161.00   1.00   28.00    --  105.15 111.00  90.00   35
 22  ω     38.00 106.00   1.00   28.00    --  105.15 -94.00   0.00   68
 23  ω     67.00  97.00   1.00   28.00    --  105.15-111.00  90.00   30
 24  ω    109.00 165.00   1.00   28.00    --  105.15  77.00  30.00   56
 25  ω    147.00 174.00   1.00   28.00    --  105.15  45.00 150.00   27
 26  ω     83.00 173.00   1.00   28.00    --  105.15  45.00-180.00   90
 27  ω     33.00  72.00   1.00   28.00    --  105.15 -61.00  90.00   39
;
_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      0.0271742000
_diffrn_orient_matrix_UB_12      0.0553865000
_diffrn_orient_matrix_UB_13      -0.0025113000
_diffrn_orient_matrix_UB_21      0.0134954000
_diffrn_orient_matrix_UB_22      0.0024321000
_diffrn_orient_matrix_UB_23      0.0732124000
_diffrn_orient_matrix_UB_31      0.0834963000
_diffrn_orient_matrix_UB_32      -0.0184232000
_diffrn_orient_matrix_UB_33      0.0021669000
_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                18989
_reflns_number_total             27008
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (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         7.103
_refine_diff_density_min         -5.766
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         27008
_refine_ls_number_restraints     1245
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.1007
_refine_ls_restrained_S_all      1.036
_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)+(0.1397P)²+158.2848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2701
_refine_ls_wR_factor_ref         0.2894
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8912(19)
 0.1088(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C23-C21 = C22-C21 = C24-C21
 1.54 with sigma of 0.02
 O22-C21
 1.43 with sigma of 0.02
 C8-C5 \\sim C11-C5 \\sim C7-C5 \\sim C10-C5 \\sim C6-C5 \\sim C9-C5
 with sigma of 0.02
 C11-C10 \\sim C10-C9 \\sim C9-C11
 with sigma of 0.02
 C8-C7 \\sim C7-C6 \\sim C6-C8
 with sigma of 0.02
 C23-C24 \\sim C24-C22 \\sim C22-C23
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(K2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(K1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=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)
7.a Aromatic/amide H refined with riding coordinates:
 C94(H94), C95(H95), C96(H96), C97(H97), C98(H98)
7.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), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), 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), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C83(H83A,H83B,
 H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C),
 C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C99(H99A,H99B,H99C)
;
_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 0.30438(3) 0.31175(2) 0.68333(2) 0.04716(17) Uani 1 1 d . . . . .
U2 U 0.20192(3) 0.30444(2) 0.80692(3) 0.04851(17) Uani 1 1 d . . . . .
K1 K 0.4200(3) 0.3229(3) 0.8610(3) 0.1053(17) Uani 1 1 d . U . . .
K2 K 0.0952(3) 0.3661(3) 0.6308(3) 0.1094(19) Uani 1 1 d . U . . .
K3 K 0.2162(3) 0.43511(18) 0.8167(2) 0.0831(12) Uani 1 1 d . . . . .
Si1 Si 0.2242(3) 0.37426(17) 0.5256(2) 0.0481(9) Uani 1 1 d . . . . .
Si2 Si 0.4906(3) 0.38411(18) 0.7314(2) 0.0514(9) Uani 1 1 d . . . . .
Si3 Si 0.2891(3) 0.37406(18) 0.9605(2) 0.0569(10) Uani 1 1 d . . . . .
Si4 Si 0.0228(3) 0.38683(19) 0.7732(3) 0.0592(10) Uani 1 1 d . . . . .
Si5 Si 0.2637(4) 0.19550(19) 0.6055(2) 0.0637(12) Uani 1 1 d . . . . .
Si6 Si 0.4291(4) 0.2083(3) 0.6676(3) 0.0801(17) Uani 1 1 d . . . . .
Si7 Si 0.2430(4) 0.18542(19) 0.8820(3) 0.0668(13) Uani 1 1 d . . . . .
Si8 Si 0.0833(3) 0.1983(2) 0.8077(4) 0.0857(19) Uani 1 1 d . . . . .
O1 O 0.2545(7) 0.3556(4) 0.5957(5) 0.054(2) Uani 1 1 d . . . . .
O2 O 0.2481(7) 0.3365(5) 0.4714(6) 0.059(2) Uani 1 1 d . . . . .
O3 O 0.2517(9) 0.4296(5) 0.5070(8) 0.077(3) Uani 1 1 d . . . . .
O4 O 0.1294(7) 0.3722(5) 0.5156(6) 0.060(2) Uani 1 1 d . . . . .
O21 O 0.4121(7) 0.3556(6) 0.7111(7) 0.075(3) Uani 1 1 d . . . . .
O22 O 0.4850(11) 0.4409(6) 0.7542(10) 0.106(4) Uani 1 1 d D . . . .
O23 O 0.5344(8) 0.3515(6) 0.7926(7) 0.081(3) Uani 1 1 d . . . . .
O24 O 0.5437(10) 0.3868(8) 0.6801(9) 0.104(4) Uani 1 1 d . . . . .
O41 O 0.2634(7) 0.3502(4) 0.8913(6) 0.0548(18) Uani 1 1 d . . . . .
O42 O 0.3832(7) 0.3729(5) 0.9755(6) 0.067(2) Uani 1 1 d . . . . .
O43 O 0.2612(7) 0.3443(5) 1.0174(6) 0.068(3) Uani 1 1 d . . . . .
O44 O 0.2610(10) 0.4332(5) 0.9511(9) 0.091(3) Uani 1 1 d . . . . .
O61 O 0.0933(7) 0.3511(4) 0.8055(6) 0.059(2) Uani 1 1 d . . . . .
O62 O -0.0212(8) 0.3662(7) 0.7078(7) 0.083(3) Uani 1 1 d . . . . .
O63 O -0.0384(8) 0.4009(6) 0.8175(7) 0.077(3) Uani 1 1 d . . . . .
O64 O 0.0684(9) 0.4404(6) 0.7582(9) 0.090(3) Uani 1 1 d . . . . .
N1 N 0.3095(8) 0.2875(7) 0.7778(7) 0.063(2) Uani 1 1 d . . . . .
N2 N 0.2193(9) 0.3605(6) 0.7269(7) 0.065(2) Uani 1 1 d . . . . .
N3 N 0.1827(8) 0.3094(6) 0.7035(7) 0.063(2) Uani 1 1 d . . . . .
N4 N 0.3351(9) 0.2303(6) 0.6449(7) 0.066(3) Uani 1 1 d . . . . .
N5 N 0.1750(8) 0.2218(5) 0.8372(8) 0.058(2) Uani 1 1 d . . . . .
C1 C 0.3191(11) 0.3261(8) 0.4492(9) 0.062(3) Uani 1 1 d . . . . .
C2 C 0.3799(12) 0.3119(10) 0.5047(10) 0.082(5) Uani 1 1 d . . . . .
H2A H 0.356656 0.291418 0.534823 0.123 Uiso 1 1 calc R U . . .
H2B H 0.402250 0.342704 0.525973 0.123 Uiso 1 1 calc R U . . .
H2C H 0.420498 0.292274 0.489554 0.123 Uiso 1 1 calc R U . . .
C3 C 0.3008(13) 0.2803(9) 0.4054(11) 0.083(5) Uani 1 1 d . . . . .
H3A H 0.348971 0.265673 0.396304 0.125 Uiso 1 1 calc R U . . .
H3B H 0.268647 0.291047 0.365504 0.125 Uiso 1 1 calc R U . . .
H3C H 0.273063 0.254878 0.426257 0.125 Uiso 1 1 calc R U . . .
C4 C 0.3456(12) 0.3712(8) 0.4134(11) 0.077(5) Uani 1 1 d . . . . .
H4A H 0.344418 0.402041 0.438896 0.116 Uiso 1 1 calc R U . . .
H4B H 0.310978 0.375274 0.372606 0.116 Uiso 1 1 calc R U . . .
H4C H 0.398250 0.365229 0.405896 0.116 Uiso 1 1 calc R U . . .
C5 C 0.2447(11) 0.4792(8) 0.5288(10) 0.083(4) Uani 1 1 d D U . . .
C6 C 0.301(2) 0.5112(16) 0.499(2) 0.102(8) Uani 0.51(2) 1 d D U P A 1
H6A H 0.288152 0.509148 0.452909 0.153 Uiso 0.51(2) 1 calc R U P A 1
H6B H 0.353534 0.498532 0.513382 0.153 Uiso 0.51(2) 1 calc R U P A 1
H6C H 0.297754 0.546504 0.512859 0.153 Uiso 0.51(2) 1 calc R U P A 1
C7 C 0.1618(18) 0.5012(17) 0.515(2) 0.092(7) Uani 0.51(2) 1 d D U P A 1
H7A H 0.162549 0.536628 0.528629 0.139 Uiso 0.51(2) 1 calc R U P A 1
H7B H 0.128072 0.481477 0.537603 0.139 Uiso 0.51(2) 1 calc R U P A 1
H7C H 0.142314 0.499427 0.468853 0.139 Uiso 0.51(2) 1 calc R U P A 1
C8 C 0.270(2) 0.4738(19) 0.6019(14) 0.101(8) Uani 0.51(2) 1 d D U P A 1
H8A H 0.315075 0.451483 0.610742 0.151 Uiso 0.51(2) 1 calc R U P A 1
H8B H 0.227584 0.459278 0.620429 0.151 Uiso 0.51(2) 1 calc R U P A 1
H8C H 0.283294 0.507249 0.620580 0.151 Uiso 0.51(2) 1 calc R U P A 1
C9 C 0.3259(19) 0.4983(19) 0.557(2) 0.098(8) Uani 0.49(2) 1 d D U P A 2
H9A H 0.361524 0.490914 0.527811 0.146 Uiso 0.49(2) 1 calc R U P A 2
H9B H 0.343570 0.481127 0.597909 0.146 Uiso 0.49(2) 1 calc R U P A 2
H9C H 0.324196 0.534938 0.564355 0.146 Uiso 0.49(2) 1 calc R U P A 2
C10 C 0.213(2) 0.5096(16) 0.4683(18) 0.093(7) Uani 0.49(2) 1 d D U P A 2
H10A H 0.252109 0.533379 0.458840 0.139 Uiso 0.49(2) 1 calc R U P A 2
H10B H 0.166874 0.528561 0.475126 0.139 Uiso 0.49(2) 1 calc R U P A 2
H10C H 0.198779 0.486299 0.432418 0.139 Uiso 0.49(2) 1 calc R U P A 2
C11 C 0.190(2) 0.4820(19) 0.5775(18) 0.097(8) Uani 0.49(2) 1 d D U P A 2
H11A H 0.214923 0.466127 0.617312 0.146 Uiso 0.49(2) 1 calc R U P A 2
H11B H 0.142289 0.464070 0.560901 0.146 Uiso 0.49(2) 1 calc R U P A 2
H11C H 0.178818 0.517538 0.585347 0.146 Uiso 0.49(2) 1 calc R U P A 2
C12 C 0.0715(11) 0.3673(9) 0.4600(10) 0.070(3) Uani 1 1 d . . . . .
C13 C 0.0976(12) 0.3898(10) 0.4008(10) 0.081(5) Uani 1 1 d . . . . .
H13A H 0.135320 0.367099 0.386458 0.122 Uiso 1 1 calc R U . . .
H13B H 0.121304 0.423005 0.411285 0.122 Uiso 1 1 calc R U . . .
H13C H 0.052886 0.393613 0.366842 0.122 Uiso 1 1 calc R U . . .
C14 C 0.0574(16) 0.3100(9) 0.4474(13) 0.094(6) Uani 1 1 d . . . . .
H14A H 0.011302 0.305326 0.414997 0.141 Uiso 1 1 calc R U . . .
H14B H 0.049877 0.293201 0.486902 0.141 Uiso 1 1 calc R U . . .
H14C H 0.102118 0.295102 0.432379 0.141 Uiso 1 1 calc R U . . .
C15 C 0.0018(12) 0.3937(10) 0.4731(11) 0.085(5) Uani 1 1 d . . . . .
H15A H -0.018367 0.376028 0.507209 0.128 Uiso 1 1 calc R U . . .
H15B H -0.037444 0.393901 0.434524 0.128 Uiso 1 1 calc R U . . .
H15C H 0.015018 0.428634 0.486206 0.128 Uiso 1 1 calc R U . . .
C21 C 0.4419(13) 0.4729(8) 0.7881(10) 0.102(5) Uani 1 1 d D . . . .
C22 C 0.3727(15) 0.4888(11) 0.7389(13) 0.124(8) Uani 1 1 d D . . . .
H22A H 0.345230 0.458537 0.720525 0.185 Uiso 1 1 calc R U . . .
H22B H 0.390541 0.508382 0.705137 0.185 Uiso 1 1 calc R U . . .
H22C H 0.337878 0.509686 0.759388 0.185 Uiso 1 1 calc R U . . .
C23 C 0.4152(19) 0.4371(11) 0.8395(14) 0.147(9) Uani 1 1 d D U . . .
H23A H 0.459370 0.429306 0.872659 0.220 Uiso 1 1 calc R U . . .
H23B H 0.394372 0.405567 0.819099 0.220 Uiso 1 1 calc R U . . .
H23C H 0.375167 0.454107 0.858620 0.220 Uiso 1 1 calc R U . . .
C24 C 0.4902(19) 0.5154(10) 0.8179(16) 0.161(11) Uani 1 1 d D . . . .
H24A H 0.535304 0.519288 0.796920 0.242 Uiso 1 1 calc R U . . .
H24B H 0.507314 0.508211 0.863193 0.242 Uiso 1 1 calc R U . . .
H24C H 0.459969 0.546786 0.813294 0.242 Uiso 1 1 calc R U . . .
C25 C 0.6116(13) 0.3435(11) 0.8189(12) 0.087(4) Uani 1 1 d . . . . .
C26 C 0.6113(16) 0.3120(12) 0.8767(14) 0.114(7) Uani 1 1 d . . . . .
H26A H 0.561501 0.315607 0.891021 0.171 Uiso 1 1 calc R U . . .
H26B H 0.652690 0.323333 0.910532 0.171 Uiso 1 1 calc R U . . .
H26C H 0.619563 0.276397 0.866727 0.171 Uiso 1 1 calc R U . . .
C27 C 0.6495(18) 0.3945(13) 0.8387(17) 0.133(9) Uani 1 1 d . . . . .
H27A H 0.667385 0.410106 0.802178 0.200 Uiso 1 1 calc R U . . .
H27B H 0.693469 0.389213 0.873012 0.200 Uiso 1 1 calc R U . . .
H27C H 0.611834 0.416822 0.853768 0.200 Uiso 1 1 calc R U . . .
C28 C 0.6559(17) 0.3122(12) 0.7780(16) 0.118(7) Uani 1 1 d . . . . .
H28A H 0.634893 0.277723 0.773984 0.176 Uiso 1 1 calc R U . . .
H28B H 0.710437 0.310918 0.797740 0.176 Uiso 1 1 calc R U . . .
H28C H 0.651251 0.327601 0.735693 0.176 Uiso 1 1 calc R U . . .
C29 C 0.5604(16) 0.4122(11) 0.6263(12) 0.094(5) Uani 1 1 d . . . . .
C30 C 0.4895(19) 0.4392(12) 0.5913(17) 0.127(8) Uani 1 1 d . . . . .
H30A H 0.449838 0.440504 0.618455 0.190 Uiso 1 1 calc R U . . .
H30B H 0.469409 0.420724 0.552056 0.190 Uiso 1 1 calc R U . . .
H30C H 0.503317 0.473744 0.580651 0.190 Uiso 1 1 calc R U . . .
C31 C 0.594(2) 0.3760(14) 0.5843(16) 0.150(10) Uani 1 1 d . . . . .
H31A H 0.648806 0.371257 0.600647 0.225 Uiso 1 1 calc R U . . .
H31B H 0.587222 0.389709 0.540999 0.225 Uiso 1 1 calc R U . . .
H31C H 0.567098 0.343369 0.583760 0.225 Uiso 1 1 calc R U . . .
C32 C 0.622(2) 0.4503(14) 0.6516(17) 0.151(10) Uani 1 1 d . . . . .
H32A H 0.603041 0.472593 0.682299 0.227 Uiso 1 1 calc R U . . .
H32B H 0.634862 0.470574 0.616348 0.227 Uiso 1 1 calc R U . . .
H32C H 0.668239 0.432416 0.672657 0.227 Uiso 1 1 calc R U . . .
C41 C 0.4403(11) 0.3610(8) 1.0287(9) 0.064(3) Uani 1 1 d . . . . .
C42 C 0.4532(14) 0.3029(8) 1.0342(10) 0.077(4) Uani 1 1 d . . . . .
H42A H 0.469814 0.290303 0.995435 0.115 Uiso 1 1 calc R U . . .
H42B H 0.404918 0.286276 1.039500 0.115 Uiso 1 1 calc R U . . .
H42C H 0.493045 0.295538 1.071025 0.115 Uiso 1 1 calc R U . . .
C43 C 0.5128(12) 0.3882(9) 1.0190(10) 0.078(4) Uani 1 1 d . . . . .
H43A H 0.553249 0.382638 1.055989 0.117 Uiso 1 1 calc R U . . .
H43B H 0.502336 0.424588 1.013865 0.117 Uiso 1 1 calc R U . . .
H43C H 0.530008 0.375056 0.980719 0.117 Uiso 1 1 calc R U . . .
C44 C 0.4177(13) 0.3774(9) 1.0923(9) 0.078(5) Uani 1 1 d . . . . .
H44A H 0.377890 0.354451 1.102938 0.117 Uiso 1 1 calc R U . . .
H44B H 0.397591 0.412064 1.088534 0.117 Uiso 1 1 calc R U . . .
H44C H 0.463149 0.375941 1.125888 0.117 Uiso 1 1 calc R U . . .
C45 C 0.1945(11) 0.3198(8) 1.0338(10) 0.068(3) Uani 1 1 d . . . . .
C46 C 0.2244(14) 0.2739(9) 1.0739(12) 0.088(5) Uani 1 1 d . . . . .
H46A H 0.185478 0.246913 1.067580 0.131 Uiso 1 1 calc R U . . .
H46B H 0.234742 0.283497 1.118961 0.131 Uiso 1 1 calc R U . . .
H46C H 0.272035 0.261683 1.061056 0.131 Uiso 1 1 calc R U . . .
C47 C 0.1440(13) 0.3011(8) 0.9719(11) 0.078(5) Uani 1 1 d . . . . .
H47A H 0.171508 0.274499 0.952680 0.117 Uiso 1 1 calc R U . . .
H47B H 0.133025 0.329470 0.942046 0.117 Uiso 1 1 calc R U . . .
H47C H 0.095480 0.287449 0.981487 0.117 Uiso 1 1 calc R U . . .
C48 C 0.1545(13) 0.3570(8) 1.0681(11) 0.077(4) Uani 1 1 d . . . . .
H48A H 0.098600 0.352274 1.056446 0.115 Uiso 1 1 calc R U . . .
H48B H 0.168242 0.391330 1.056595 0.115 Uiso 1 1 calc R U . . .
H48C H 0.169961 0.352083 1.114037 0.115 Uiso 1 1 calc R U . . .
C49 C 0.2696(15) 0.4797(7) 0.9833(13) 0.085(4) Uani 1 1 d . . . . .
C50 C 0.2149(18) 0.5154(9) 0.9487(15) 0.111(6) Uani 1 1 d . . . . .
H50A H 0.230766 0.523985 0.908121 0.167 Uiso 1 1 calc R U . . .
H50B H 0.213715 0.546305 0.974125 0.167 Uiso 1 1 calc R U . . .
H50C H 0.163411 0.500136 0.940692 0.167 Uiso 1 1 calc R U . . .
C51 C 0.2513(18) 0.4718(10) 1.0482(14) 0.111(7) Uani 1 1 d . . . . .
H51A H 0.250161 0.504647 1.069583 0.167 Uiso 1 1 calc R U . . .
H51B H 0.290796 0.450218 1.072868 0.167 Uiso 1 1 calc R U . . .
H51C H 0.200748 0.455433 1.045041 0.167 Uiso 1 1 calc R U . . .
C52 C 0.3494(16) 0.4981(10) 0.9884(15) 0.107(6) Uani 1 1 d . . . . .
H52A H 0.361772 0.503002 0.945730 0.161 Uiso 1 1 calc R U . . .
H52B H 0.384842 0.473106 1.011502 0.161 Uiso 1 1 calc R U . . .
H52C H 0.354760 0.530351 1.011490 0.161 Uiso 1 1 calc R U . . .
C61 C -0.0966(13) 0.3470(12) 0.6839(12) 0.092(4) Uani 1 1 d . . . . .
C62 C -0.0931(17) 0.3261(13) 0.6241(14) 0.117(7) Uani 1 1 d . . . . .
H62A H -0.039025 0.322100 0.619186 0.175 Uiso 1 1 calc R U . . .
H62B H -0.119282 0.348667 0.590778 0.175 Uiso 1 1 calc R U . . .
H62C H -0.118511 0.292916 0.620443 0.175 Uiso 1 1 calc R U . . .
C63 C -0.1539(15) 0.3927(13) 0.6801(16) 0.122(8) Uani 1 1 d . . . . .
H63A H -0.136194 0.420063 0.655006 0.183 Uiso 1 1 calc R U . . .
H63B H -0.155999 0.405070 0.723148 0.183 Uiso 1 1 calc R U . . .
H63C H -0.205492 0.381743 0.659832 0.183 Uiso 1 1 calc R U . . .
C64 C -0.1235(18) 0.3089(12) 0.7266(16) 0.116(7) Uani 1 1 d . . . . .
H64A H -0.179940 0.306866 0.717564 0.174 Uiso 1 1 calc R U . . .
H64B H -0.106784 0.319056 0.771016 0.174 Uiso 1 1 calc R U . . .
H64C H -0.101529 0.275704 0.719439 0.174 Uiso 1 1 calc R U . . .
C65 C -0.0439(14) 0.4067(9) 0.8836(12) 0.081(4) Uani 1 1 d . . . . .
C66 C -0.1146(17) 0.4380(11) 0.8869(15) 0.119(7) Uani 1 1 d . . . . .
H66A H -0.115377 0.467477 0.858894 0.178 Uiso 1 1 calc R U . . .
H66B H -0.113564 0.449460 0.930790 0.178 Uiso 1 1 calc R U . . .
H66C H -0.160833 0.417431 0.873335 0.178 Uiso 1 1 calc R U . . .
C67 C 0.0268(18) 0.4335(10) 0.9178(15) 0.104(6) Uani 1 1 d . . . . .
H67A H 0.072982 0.418495 0.905268 0.157 Uiso 1 1 calc R U . . .
H67B H 0.029447 0.429796 0.963861 0.157 Uiso 1 1 calc R U . . .
H67C H 0.024057 0.469511 0.906556 0.157 Uiso 1 1 calc R U . . .
C68 C -0.0544(17) 0.3538(10) 0.9093(15) 0.109(7) Uani 1 1 d . . . . .
H68A H -0.109539 0.346356 0.905580 0.163 Uiso 1 1 calc R U . . .
H68B H -0.030016 0.352148 0.954141 0.163 Uiso 1 1 calc R U . . .
H68C H -0.030297 0.328903 0.884787 0.163 Uiso 1 1 calc R U . . .
C69 C 0.0500(16) 0.4874(9) 0.7283(14) 0.097(5) Uani 1 1 d . . . . .
C70 C 0.030(2) 0.4845(12) 0.6597(15) 0.127(8) Uani 1 1 d . . . . .
H70A H 0.074665 0.471284 0.642327 0.191 Uiso 1 1 calc R U . . .
H70B H 0.017460 0.518449 0.642340 0.191 Uiso 1 1 calc R U . . .
H70C H -0.013846 0.461953 0.647884 0.191 Uiso 1 1 calc R U . . .
C71 C -0.023(2) 0.5120(12) 0.7563(18) 0.146(10) Uani 1 1 d . . . . .
H71A H -0.069211 0.491589 0.742296 0.220 Uiso 1 1 calc R U . . .
H71B H -0.031731 0.546735 0.740581 0.220 Uiso 1 1 calc R U . . .
H71C H -0.011310 0.512290 0.802935 0.220 Uiso 1 1 calc R U . . .
C72 C 0.115(2) 0.5249(11) 0.7494(18) 0.141(9) Uani 1 1 d . . . . .
H72A H 0.123311 0.528519 0.795831 0.212 Uiso 1 1 calc R U . . .
H72B H 0.102037 0.557876 0.729504 0.212 Uiso 1 1 calc R U . . .
H72C H 0.162878 0.512270 0.736611 0.212 Uiso 1 1 calc R U . . .
C81 C 0.1793(13) 0.2349(8) 0.5759(12) 0.083(5) Uani 1 1 d . . . . .
H81A H 0.151988 0.243026 0.611064 0.124 Uiso 1 1 calc R U . . .
H81B H 0.144635 0.216472 0.542830 0.124 Uiso 1 1 calc R U . . .
H81C H 0.196128 0.266401 0.558010 0.124 Uiso 1 1 calc R U . . .
C82 C 0.2327(13) 0.1437(8) 0.6553(10) 0.074(4) Uani 1 1 d . . . . .
H82A H 0.277732 0.123493 0.673790 0.111 Uiso 1 1 calc R U . . .
H82B H 0.195087 0.121988 0.628840 0.111 Uiso 1 1 calc R U . . .
H82C H 0.209174 0.158557 0.689577 0.111 Uiso 1 1 calc R U . . .
C83 C 0.2884(18) 0.1626(8) 0.5311(11) 0.094(7) Uani 1 1 d . . . . .
H83A H 0.289360 0.187784 0.497407 0.141 Uiso 1 1 calc R U . . .
H83B H 0.249224 0.136882 0.516311 0.141 Uiso 1 1 calc R U . . .
H83C H 0.339063 0.146416 0.541505 0.141 Uiso 1 1 calc R U . . .
C84 C 0.4462(18) 0.1421(11) 0.6534(18) 0.130(9) Uani 1 1 d . . . . .
H84A H 0.421602 0.121192 0.682268 0.195 Uiso 1 1 calc R U . . .
H84B H 0.501871 0.135508 0.660930 0.195 Uiso 1 1 calc R U . . .
H84C H 0.424495 0.133568 0.609244 0.195 Uiso 1 1 calc R U . . .
C85 C 0.5044(14) 0.2440(10) 0.6307(13) 0.099(6) Uani 1 1 d . . . . .
H85A H 0.500840 0.233950 0.586074 0.148 Uiso 1 1 calc R U . . .
H85B H 0.555933 0.236037 0.653941 0.148 Uiso 1 1 calc R U . . .
H85C H 0.495121 0.280565 0.633064 0.148 Uiso 1 1 calc R U . . .
C86 C 0.4615(13) 0.2197(13) 0.7574(12) 0.103(7) Uani 1 1 d . . . . .
H86A H 0.447834 0.254302 0.768053 0.155 Uiso 1 1 calc R U . . .
H86B H 0.517484 0.215232 0.768327 0.155 Uiso 1 1 calc R U . . .
H86C H 0.435646 0.195439 0.781509 0.155 Uiso 1 1 calc R U . . .
C87 C 0.2801(13) 0.1303(7) 0.8386(10) 0.073(5) Uani 1 1 d . . . . .
H87A H 0.237818 0.106417 0.824866 0.110 Uiso 1 1 calc R U . . .
H87B H 0.321448 0.112997 0.867287 0.110 Uiso 1 1 calc R U . . .
H87C H 0.300011 0.142926 0.801385 0.110 Uiso 1 1 calc R U . . .
C88 C 0.3263(12) 0.2223(8) 0.9173(11) 0.076(5) Uani 1 1 d . . . . .
H88A H 0.360554 0.227201 0.886064 0.114 Uiso 1 1 calc R U . . .
H88B H 0.354117 0.204352 0.954483 0.114 Uiso 1 1 calc R U . . .
H88C H 0.309256 0.255419 0.930601 0.114 Uiso 1 1 calc R U . . .
C89 C 0.2051(17) 0.1574(9) 0.9543(13) 0.102(7) Uani 1 1 d . . . . .
H89A H 0.175578 0.183249 0.972751 0.153 Uiso 1 1 calc R U . . .
H89B H 0.248707 0.146319 0.986189 0.153 Uiso 1 1 calc R U . . .
H89C H 0.171681 0.128309 0.940561 0.153 Uiso 1 1 calc R U . . .
C90 C 0.0482(13) 0.2258(12) 0.7223(13) 0.101(6) Uani 1 1 d . . . . .
H90A H 0.063470 0.261461 0.721165 0.151 Uiso 1 1 calc R U . . .
H90B H -0.008107 0.223155 0.711722 0.151 Uiso 1 1 calc R U . . .
H90C H 0.071672 0.206521 0.691217 0.151 Uiso 1 1 calc R U . . .
C91 C 0.0732(19) 0.1290(10) 0.7923(19) 0.135(10) Uani 1 1 d . . . . .
H91A H 0.117629 0.116765 0.774482 0.203 Uiso 1 1 calc R U . . .
H91B H 0.025724 0.122499 0.762003 0.203 Uiso 1 1 calc R U . . .
H91C H 0.070856 0.111205 0.832273 0.203 Uiso 1 1 calc R U . . .
C92 C 0.0094(12) 0.2239(10) 0.8524(13) 0.090(6) Uani 1 1 d . . . . .
H92A H 0.018965 0.210648 0.895954 0.134 Uiso 1 1 calc R U . . .
H92B H -0.042069 0.213490 0.831222 0.134 Uiso 1 1 calc R U . . .
H92C H 0.012515 0.260961 0.853467 0.134 Uiso 1 1 calc R U . . .
C93 C 0.2506(19) 0.4185(16) 0.2386(15) 0.119(8) Uani 1 1 d . . . . .
C94 C 0.318(2) 0.3916(13) 0.2318(13) 0.112(7) Uani 1 1 d . . . . .
H94 H 0.362671 0.409764 0.225287 0.134 Uiso 1 1 calc R U . . .
C95 C 0.3206(19) 0.3418(13) 0.2345(13) 0.108(6) Uani 1 1 d . . . . .
H95 H 0.367282 0.324705 0.231123 0.130 Uiso 1 1 calc R U . . .
C96 C 0.2570(17) 0.3145(14) 0.2419(14) 0.115(8) Uani 1 1 d . . . . .
H96 H 0.259433 0.278567 0.242478 0.139 Uiso 1 1 calc R U . . .
C97 C 0.1909(19) 0.3377(13) 0.2486(12) 0.105(6) Uani 1 1 d . . . . .
H97 H 0.146981 0.318427 0.254197 0.126 Uiso 1 1 calc R U . . .
C98 C 0.188(2) 0.3893(13) 0.2471(14) 0.112(7) Uani 1 1 d . . . . .
H98 H 0.140907 0.405703 0.251973 0.134 Uiso 1 1 calc R U . . .
C99 C 0.248(2) 0.4740(18) 0.237(2) 0.19(2) Uani 1 1 d . . . . .
H99A H 0.237452 0.486638 0.278052 0.289 Uiso 1 1 calc R U . . .
H99B H 0.206522 0.485066 0.203045 0.289 Uiso 1 1 calc R U . . .
H99C H 0.297267 0.487283 0.229261 0.289 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 3.4412(8) . ?
U1 K1 3.995(6) . ?
U1 K2 3.930(6) . ?
U1 O1 2.247(11) . ?
U1 O21 2.213(12) . ?
U1 N1 2.101(15) . ?
U1 N2 2.288(15) . ?
U1 N3 2.254(14) . ?
U1 N4 2.395(15) . ?
U2 K1 3.845(6) . ?
U2 K2 4.229(6) . ?
U2 K3 3.460(5) . ?
U2 O41 2.280(12) . ?
U2 O61 2.268(11) . ?
U2 N1 2.137(13) . ?
U2 N2 2.318(14) . ?
U2 N3 2.178(15) . ?
U2 N5 2.345(13) . ?
K1 K3 4.622(9) . ?
K1 Si2 3.600(7) . ?
K1 Si3 3.645(8) . ?
K1 O21 3.290(15) . ?
K1 O23 2.783(15) . ?
K1 O41 3.021(13) . ?
K1 O42 2.942(15) . ?
K1 N1 2.575(18) . ?
K2 K3 4.550(8) . ?
K2 Si1 3.456(6) . ?
K2 Si4 3.530(7) . ?
K2 O1 3.032(13) . ?
K2 O4 2.631(13) . ?
K2 O62 2.835(14) . ?
K2 N2 2.733(18) . ?
K2 N3 2.490(17) . ?
K3 Si3 3.507(7) . ?
K3 Si4 3.603(8) . ?
K3 O41 2.791(12) . ?
K3 O44 2.841(19) . ?
K3 O61 3.077(13) . ?
K3 O64 2.689(17) . ?
K3 N2 2.753(18) . ?
Si1 O1 1.578(12) . ?
Si1 O2 1.635(13) . ?
Si1 O3 1.609(13) . ?
Si1 O4 1.645(12) . ?
Si2 O21 1.567(12) . ?
Si2 O22 1.583(15) . ?
Si2 O23 1.642(15) . ?
Si2 O24 1.555(15) . ?
Si3 O41 1.598(12) . ?
Si3 O42 1.633(14) . ?
Si3 O43 1.591(14) . ?
Si3 O44 1.639(14) . ?
Si4 O61 1.617(12) . ?
Si4 O62 1.573(17) . ?
Si4 O63 1.590(12) . ?
Si4 O64 1.683(15) . ?
Si5 N4 1.664(17) . ?
Si5 C81 1.84(2) . ?
Si5 C82 1.87(2) . ?
Si5 C83 1.92(2) . ?
Si6 N4 1.741(16) . ?
Si6 C84 1.81(3) . ?
Si6 C85 1.90(3) . ?
Si6 C86 1.93(3) . ?
Si7 N5 1.695(16) . ?
Si7 C87 1.90(2) . ?
Si7 C88 1.81(2) . ?
Si7 C89 1.93(2) . ?
Si8 N5 1.744(15) . ?
Si8 C90 1.96(3) . ?
Si8 C91 1.86(2) . ?
Si8 C92 1.86(2) . ?
O2 C1 1.43(2) . ?
O3 C5 1.40(3) . ?
O4 C12 1.43(2) . ?
O22 C21 1.414(19) . ?
O23 C25 1.40(3) . ?
O24 C29 1.40(3) . ?
O42 C41 1.42(2) . ?
O43 C45 1.44(2) . ?
O44 C49 1.40(2) . ?
O62 C61 1.43(3) . ?
O63 C65 1.44(3) . ?
O64 C69 1.41(2) . ?
N2 N3 1.54(2) . ?
C1 C2 1.50(3) . ?
C1 C3 1.53(3) . ?
C1 C4 1.53(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 1.51(2) . ?
C5 C7 1.55(2) . ?
C5 C8 1.55(2) . ?
C5 C9 1.54(2) . ?
C5 C10 1.54(2) . ?
C5 C11 1.53(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
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 C13 1.53(3) . ?
C12 C14 1.55(3) . ?
C12 C15 1.48(3) . ?
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 1.52(2) . ?
C21 C23 1.58(2) . ?
C21 C24 1.48(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.49(4) . ?
C25 C27 1.53(4) . ?
C25 C28 1.51(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 1.52(4) . ?
C29 C31 1.49(4) . ?
C29 C32 1.51(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.55(3) . ?
C41 C43 1.51(3) . ?
C41 C44 1.54(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 1.52(3) . ?
C45 C47 1.54(3) . ?
C45 C48 1.47(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 1.46(4) . ?
C49 C51 1.49(3) . ?
C49 C52 1.47(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 1.40(4) . ?
C61 C63 1.57(4) . ?
C61 C64 1.49(4) . ?
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 1.50(3) . ?
C65 C67 1.51(4) . ?
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 1.45(4) . ?
C69 C71 1.64(4) . ?
C69 C72 1.53(4) . ?
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 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
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 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
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 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
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 . ?
C93 C94 1.41(4) . ?
C93 C98 1.39(4) . ?
C93 C99 1.46(6) . ?
C94 H94 0.9500 . ?
C94 C95 1.31(4) . ?
C95 H95 0.9500 . ?
C95 C96 1.36(4) . ?
C96 H96 0.9500 . ?
C96 C97 1.34(4) . ?
C97 H97 0.9500 . ?
C97 C98 1.36(4) . ?
C98 H98 0.9500 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
U2 U1 K1 61.73(8) . . ?
U2 U1 K2 69.66(8) . . ?
K2 U1 K1 123.02(12) . . ?
O1 U1 U2 119.0(3) . . ?
O1 U1 K1 144.7(3) . . ?
O1 U1 K2 50.2(3) . . ?
O1 U1 N2 81.8(5) . . ?
O1 U1 N3 85.6(5) . . ?
O1 U1 N4 104.8(5) . . ?
O21 U1 U2 111.1(4) . . ?
O21 U1 K1 55.4(4) . . ?
O21 U1 K2 127.1(4) . . ?
O21 U1 O1 98.6(5) . . ?
O21 U1 N2 100.7(6) . . ?
O21 U1 N3 139.5(6) . . ?
O21 U1 N4 109.2(6) . . ?
N1 U1 U2 36.1(4) . . ?
N1 U1 K1 35.0(5) . . ?
N1 U1 K2 105.7(4) . . ?
N1 U1 O1 154.4(5) . . ?
N1 U1 O21 90.4(6) . . ?
N1 U1 N2 73.0(6) . . ?
N1 U1 N3 72.4(5) . . ?
N1 U1 N4 94.5(6) . . ?
N2 U1 U2 42.0(4) . . ?
N2 U1 K1 80.6(4) . . ?
N2 U1 K2 42.7(4) . . ?
N2 U1 N4 147.7(6) . . ?
N3 U1 U2 38.3(4) . . ?
N3 U1 K1 99.7(4) . . ?
N3 U1 K2 36.0(4) . . ?
N3 U1 N2 39.7(6) . . ?
N3 U1 N4 108.5(6) . . ?
N4 U1 U2 112.9(4) . . ?
N4 U1 K1 106.4(4) . . ?
N4 U1 K2 119.0(4) . . ?
U1 U2 K1 66.24(9) . . ?
U1 U2 K2 60.61(7) . . ?
U1 U2 K3 87.05(9) . . ?
K1 U2 K2 119.17(12) . . ?
K3 U2 K1 78.31(15) . . ?
K3 U2 K2 71.77(14) . . ?
O41 U2 U1 109.5(3) . . ?
O41 U2 K1 51.7(3) . . ?
O41 U2 K2 125.2(3) . . ?
O41 U2 K3 53.5(3) . . ?
O41 U2 N2 98.0(5) . . ?
O41 U2 N5 111.4(5) . . ?
O61 U2 U1 120.6(3) . . ?
O61 U2 K1 137.0(3) . . ?
O61 U2 K2 62.2(3) . . ?
O61 U2 K3 60.8(3) . . ?
O61 U2 O41 90.6(5) . . ?
O61 U2 N2 81.9(5) . . ?
O61 U2 N5 107.4(5) . . ?
N1 U2 U1 35.4(4) . . ?
N1 U2 K1 39.3(5) . . ?
N1 U2 K2 95.9(4) . . ?
N1 U2 K3 99.7(5) . . ?
N1 U2 O41 90.9(5) . . ?
N1 U2 O61 153.5(5) . . ?
N1 U2 N2 71.7(6) . . ?
N1 U2 N3 73.2(6) . . ?
N1 U2 N5 96.6(6) . . ?
N2 U2 U1 41.3(4) . . ?
N2 U2 K1 83.7(4) . . ?
N2 U2 K2 36.3(4) . . ?
N2 U2 K3 52.5(4) . . ?
N2 U2 N5 148.7(6) . . ?
N3 U2 U1 39.9(4) . . ?
N3 U2 K1 105.8(4) . . ?
N3 U2 K2 26.9(4) . . ?
N3 U2 K3 89.9(5) . . ?
N3 U2 O41 137.6(5) . . ?
N3 U2 O61 88.2(5) . . ?
N3 U2 N2 39.9(6) . . ?
N3 U2 N5 109.3(6) . . ?
N5 U2 U1 114.8(4) . . ?
N5 U2 K1 105.8(4) . . ?
N5 U2 K2 121.5(4) . . ?
N5 U2 K3 157.8(4) . . ?
U1 K1 K3 66.48(12) . . ?
U2 K1 U1 52.03(8) . . ?
U2 K1 K3 47.15(10) . . ?
Si2 K1 U1 59.42(11) . . ?
Si2 K1 U2 106.45(17) . . ?
Si2 K1 K3 84.98(17) . . ?
Si2 K1 Si3 128.0(2) . . ?
Si3 K1 U1 107.99(17) . . ?
Si3 K1 U2 61.62(12) . . ?
Si3 K1 K3 48.45(13) . . ?
O21 K1 U1 33.6(2) . . ?
O21 K1 U2 82.3(3) . . ?
O21 K1 K3 74.3(3) . . ?
O21 K1 Si2 25.8(2) . . ?
O21 K1 Si3 122.8(3) . . ?
O23 K1 U1 79.6(3) . . ?
O23 K1 U2 130.6(4) . . ?
O23 K1 K3 108.9(4) . . ?
O23 K1 Si2 26.0(3) . . ?
O23 K1 Si3 142.1(4) . . ?
O23 K1 O21 48.3(4) . . ?
O23 K1 O41 144.5(5) . . ?
O23 K1 O42 126.4(5) . . ?
O41 K1 U1 83.3(3) . . ?
O41 K1 U2 36.4(2) . . ?
O41 K1 K3 35.6(2) . . ?
O41 K1 Si2 120.2(3) . . ?
O41 K1 Si3 25.6(2) . . ?
O41 K1 O21 104.8(4) . . ?
O42 K1 U1 132.2(3) . . ?
O42 K1 U2 87.5(3) . . ?
O42 K1 K3 67.0(3) . . ?
O42 K1 Si2 126.1(4) . . ?
O42 K1 Si3 26.0(3) . . ?
O42 K1 O21 135.1(5) . . ?
O42 K1 O41 51.6(3) . . ?
N1 K1 U1 27.9(3) . . ?
N1 K1 U2 31.7(3) . . ?
N1 K1 K3 67.9(4) . . ?
N1 K1 Si2 87.2(4) . . ?
N1 K1 Si3 93.3(3) . . ?
N1 K1 O21 61.5(4) . . ?
N1 K1 O23 105.4(5) . . ?
N1 K1 O41 68.0(4) . . ?
N1 K1 O42 119.2(4) . . ?
U1 K2 U2 49.72(8) . . ?
U1 K2 K3 67.72(12) . . ?
U2 K2 K3 46.25(9) . . ?
Si1 K2 U1 61.47(11) . . ?
Si1 K2 U2 111.06(16) . . ?
Si1 K2 K3 106.23(18) . . ?
Si1 K2 Si4 157.1(3) . . ?
Si4 K2 U1 105.56(17) . . ?
Si4 K2 U2 57.72(12) . . ?
Si4 K2 K3 51.08(14) . . ?
O1 K2 U1 34.7(2) . . ?
O1 K2 U2 84.0(3) . . ?
O1 K2 K3 86.4(3) . . ?
O1 K2 Si1 27.1(2) . . ?
O1 K2 Si4 135.2(3) . . ?
O4 K2 U1 86.4(3) . . ?
O4 K2 U2 135.7(3) . . ?
O4 K2 K3 130.0(3) . . ?
O4 K2 Si1 27.3(3) . . ?
O4 K2 Si4 165.2(4) . . ?
O4 K2 O1 53.7(3) . . ?
O4 K2 O62 147.4(5) . . ?
O4 K2 N2 115.1(4) . . ?
O62 K2 U1 124.6(4) . . ?
O62 K2 U2 75.0(3) . . ?
O62 K2 K3 76.8(4) . . ?
O62 K2 Si1 173.8(4) . . ?
O62 K2 Si4 25.8(3) . . ?
O62 K2 O1 158.7(4) . . ?
N2 K2 U1 34.6(3) . . ?
N2 K2 U2 30.2(3) . . ?
N2 K2 K3 34.1(4) . . ?
N2 K2 Si1 87.8(3) . . ?
N2 K2 Si4 73.8(3) . . ?
N2 K2 O1 61.8(4) . . ?
N2 K2 O62 97.4(5) . . ?
N3 K2 U1 32.2(3) . . ?
N3 K2 U2 23.3(3) . . ?
N3 K2 K3 63.2(4) . . ?
N3 K2 Si1 92.1(4) . . ?
N3 K2 Si4 80.4(4) . . ?
N3 K2 O1 66.4(4) . . ?
N3 K2 O4 113.8(5) . . ?
N3 K2 O62 94.1(5) . . ?
N3 K2 N2 33.9(5) . . ?
U2 K3 K1 54.54(11) . . ?
U2 K3 K2 61.98(13) . . ?
U2 K3 Si3 66.88(12) . . ?
U2 K3 Si4 64.96(12) . . ?
K2 K3 K1 98.82(15) . . ?
Si3 K3 K1 51.05(13) . . ?
Si3 K3 K2 128.72(17) . . ?
Si3 K3 Si4 104.60(17) . . ?
Si4 K3 K1 119.46(16) . . ?
Si4 K3 K2 49.66(12) . . ?
O41 K3 U2 41.1(2) . . ?
O41 K3 K1 39.1(3) . . ?
O41 K3 K2 103.0(3) . . ?
O41 K3 Si3 26.4(3) . . ?
O41 K3 Si4 92.3(3) . . ?
O41 K3 O44 53.6(4) . . ?
O41 K3 O61 66.6(3) . . ?
O44 K3 U2 92.8(3) . . ?
O44 K3 K1 73.1(3) . . ?
O44 K3 K2 151.7(4) . . ?
O44 K3 Si3 27.4(3) . . ?
O44 K3 Si4 110.0(4) . . ?
O44 K3 O61 97.9(4) . . ?
O61 K3 U2 40.1(2) . . ?
O61 K3 K1 93.7(2) . . ?
O61 K3 K2 54.9(3) . . ?
O61 K3 Si3 83.4(3) . . ?
O61 K3 Si4 26.5(2) . . ?
O64 K3 U2 88.3(4) . . ?
O64 K3 K1 141.6(4) . . ?
O64 K3 K2 49.0(4) . . ?
O64 K3 Si3 127.7(4) . . ?
O64 K3 Si4 26.2(3) . . ?
O64 K3 O41 118.5(4) . . ?
O64 K3 O44 123.4(6) . . ?
O64 K3 O61 52.5(4) . . ?
O64 K3 N2 81.1(5) . . ?
N2 K3 U2 41.9(3) . . ?
N2 K3 K1 65.0(4) . . ?
N2 K3 K2 33.8(4) . . ?
N2 K3 Si3 103.4(4) . . ?
N2 K3 Si4 72.4(4) . . ?
N2 K3 O41 77.5(4) . . ?
N2 K3 O44 130.9(5) . . ?
N2 K3 O61 61.8(4) . . ?
O1 Si1 K2 61.3(5) . . ?
O1 Si1 O2 113.1(7) . . ?
O1 Si1 O3 116.7(8) . . ?
O1 Si1 O4 106.6(6) . . ?
O2 Si1 K2 134.2(5) . . ?
O2 Si1 O4 105.3(7) . . ?
O3 Si1 K2 118.4(6) . . ?
O3 Si1 O2 104.7(7) . . ?
O3 Si1 O4 109.8(7) . . ?
O4 Si1 K2 47.2(4) . . ?
O21 Si2 K1 66.0(6) . . ?
O21 Si2 O22 116.1(10) . . ?
O21 Si2 O23 103.9(8) . . ?
O22 Si2 K1 98.1(8) . . ?
O22 Si2 O23 107.3(10) . . ?
O23 Si2 K1 48.0(5) . . ?
O24 Si2 K1 152.5(8) . . ?
O24 Si2 O21 115.8(10) . . ?
O24 Si2 O22 104.4(11) . . ?
O24 Si2 O23 109.0(9) . . ?
K3 Si3 K1 80.50(17) . . ?
O41 Si3 K1 54.8(5) . . ?
O41 Si3 K3 51.0(4) . . ?
O41 Si3 O42 107.0(7) . . ?
O41 Si3 O44 103.4(8) . . ?
O42 Si3 K1 52.2(5) . . ?
O42 Si3 K3 112.8(5) . . ?
O42 Si3 O44 108.5(8) . . ?
O43 Si3 K1 124.6(6) . . ?
O43 Si3 K3 141.2(5) . . ?
O43 Si3 O41 115.7(7) . . ?
O43 Si3 O42 105.9(7) . . ?
O43 Si3 O44 115.9(9) . . ?
O44 Si3 K1 119.3(7) . . ?
O44 Si3 K3 53.0(6) . . ?
K2 Si4 K3 79.26(16) . . ?
O61 Si4 K2 85.0(5) . . ?
O61 Si4 K3 58.3(5) . . ?
O61 Si4 O64 102.4(7) . . ?
O62 Si4 K2 51.6(5) . . ?
O62 Si4 K3 130.7(5) . . ?
O62 Si4 O61 113.7(8) . . ?
O62 Si4 O63 109.1(8) . . ?
O62 Si4 O64 107.5(9) . . ?
O63 Si4 K2 157.8(7) . . ?
O63 Si4 K3 117.9(7) . . ?
O63 Si4 O61 115.6(8) . . ?
O63 Si4 O64 108.0(8) . . ?
O64 Si4 K2 73.4(7) . . ?
O64 Si4 K3 44.9(5) . . ?
N4 Si5 C81 111.0(9) . . ?
N4 Si5 C82 112.5(9) . . ?
N4 Si5 C83 114.2(11) . . ?
C81 Si5 C82 108.2(11) . . ?
C81 Si5 C83 104.8(12) . . ?
C82 Si5 C83 105.6(10) . . ?
N4 Si6 C84 116.9(12) . . ?
N4 Si6 C85 114.4(10) . . ?
N4 Si6 C86 109.4(9) . . ?
C84 Si6 C85 105.2(14) . . ?
C84 Si6 C86 106.8(15) . . ?
C85 Si6 C86 103.0(13) . . ?
N5 Si7 C87 115.3(9) . . ?
N5 Si7 C88 111.9(9) . . ?
N5 Si7 C89 111.1(10) . . ?
C87 Si7 C89 106.8(10) . . ?
C88 Si7 C87 107.2(10) . . ?
C88 Si7 C89 103.8(13) . . ?
N5 Si8 C90 109.3(9) . . ?
N5 Si8 C91 117.9(12) . . ?
N5 Si8 C92 111.7(10) . . ?
C91 Si8 C90 101.2(15) . . ?
C91 Si8 C92 113.1(13) . . ?
C92 Si8 C90 101.8(12) . . ?
U1 O1 K2 95.1(4) . . ?
Si1 O1 U1 166.1(7) . . ?
Si1 O1 K2 91.6(5) . . ?
C1 O2 Si1 133.8(12) . . ?
C5 O3 Si1 135.9(12) . . ?
Si1 O4 K2 105.5(6) . . ?
C12 O4 K2 121.7(11) . . ?
C12 O4 Si1 132.3(12) . . ?
U1 O21 K1 90.9(4) . . ?
Si2 O21 U1 177.1(10) . . ?
Si2 O21 K1 88.2(6) . . ?
C21 O22 Si2 142.2(17) . . ?
Si2 O23 K1 106.0(6) . . ?
C25 O23 K1 119.3(14) . . ?
C25 O23 Si2 133.8(15) . . ?
C29 O24 Si2 146.3(19) . . ?
U2 O41 K1 91.9(4) . . ?
U2 O41 K3 85.4(4) . . ?
K3 O41 K1 105.3(4) . . ?
Si3 O41 U2 163.6(7) . . ?
Si3 O41 K1 99.6(6) . . ?
Si3 O41 K3 102.7(5) . . ?
Si3 O42 K1 101.8(6) . . ?
C41 O42 K1 109.9(11) . . ?
C41 O42 Si3 135.9(12) . . ?
C45 O43 Si3 141.2(12) . . ?
Si3 O44 K3 99.5(7) . . ?
C49 O44 K3 117.8(14) . . ?
C49 O44 Si3 140.3(17) . . ?
U2 O61 K3 79.1(3) . . ?
Si4 O61 U2 155.0(8) . . ?
Si4 O61 K3 95.2(5) . . ?
Si4 O62 K2 102.7(7) . . ?
C61 O62 K2 120.7(13) . . ?
C61 O62 Si4 136.5(14) . . ?
C65 O63 Si4 140.5(15) . . ?
Si4 O64 K3 108.8(7) . . ?
C69 O64 K3 112.7(15) . . ?
C69 O64 Si4 138.2(16) . . ?
U1 N1 U2 108.6(7) . . ?
U1 N1 K1 117.0(7) . . ?
U2 N1 K1 109.0(6) . . ?
U1 N2 U2 96.7(6) . . ?
U1 N2 K2 102.7(6) . . ?
U1 N2 K3 140.9(7) . . ?
U2 N2 K2 113.5(6) . . ?
U2 N2 K3 85.6(5) . . ?
K2 N2 K3 112.1(6) . . ?
N3 N2 U1 69.0(8) . . ?
N3 N2 U2 65.2(8) . . ?
N3 N2 K2 64.4(9) . . ?
N3 N2 K3 142.7(9) . . ?
U1 N3 K2 111.8(6) . . ?
U2 N3 U1 101.9(6) . . ?
U2 N3 K2 129.8(7) . . ?
N2 N3 U1 71.3(8) . . ?
N2 N3 U2 74.9(8) . . ?
N2 N3 K2 81.7(9) . . ?
Si5 N4 U1 118.2(8) . . ?
Si5 N4 Si6 123.8(10) . . ?
Si6 N4 U1 117.6(8) . . ?
Si7 N5 U2 121.7(7) . . ?
Si7 N5 Si8 121.5(8) . . ?
Si8 N5 U2 116.7(8) . . ?
O2 C1 C2 109.3(15) . . ?
O2 C1 C3 104.3(15) . . ?
O2 C1 C4 111.9(16) . . ?
C2 C1 C3 109.4(19) . . ?
C2 C1 C4 110.6(18) . . ?
C3 C1 C4 111.1(18) . . ?
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 106(2) . . ?
O3 C5 C7 115(2) . . ?
O3 C5 C8 103(2) . . ?
O3 C5 C9 108(2) . . ?
O3 C5 C10 104(2) . . ?
O3 C5 C11 112(2) . . ?
C6 C5 C7 111.8(17) . . ?
C6 C5 C8 111.8(18) . . ?
C7 C5 C8 109.2(17) . . ?
C9 C5 C10 110.1(17) . . ?
C11 C5 C9 111.2(18) . . ?
C11 C5 C10 111.2(17) . . ?
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 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 C13 112.1(16) . . ?
O4 C12 C14 107.6(17) . . ?
O4 C12 C15 107.3(18) . . ?
C13 C12 C14 107(2) . . ?
C15 C12 C13 110.3(18) . . ?
C15 C12 C14 112(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O22 C21 C22 104(2) . . ?
O22 C21 C23 104(2) . . ?
O22 C21 C24 111(2) . . ?
C22 C21 C23 110.2(16) . . ?
C24 C21 C22 114.8(16) . . ?
C24 C21 C23 111.9(16) . . ?
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(2) . . ?
O23 C25 C27 109(2) . . ?
O23 C25 C28 114(2) . . ?
C26 C25 C27 109(3) . . ?
C26 C25 C28 104(2) . . ?
C28 C25 C27 113(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 111(2) . . ?
O24 C29 C31 110(3) . . ?
O24 C29 C32 105(2) . . ?
C31 C29 C30 112(3) . . ?
C31 C29 C32 108(3) . . ?
C32 C29 C30 110(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C42 110.8(16) . . ?
O42 C41 C43 106.6(16) . . ?
O42 C41 C44 113.0(17) . . ?
C43 C41 C42 111.3(18) . . ?
C43 C41 C44 109.8(17) . . ?
C44 C41 C42 105.5(17) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C46 106.1(17) . . ?
O43 C45 C47 108.1(17) . . ?
O43 C45 C48 107.5(17) . . ?
C46 C45 C47 108.7(18) . . ?
C48 C45 C46 114(2) . . ?
C48 C45 C47 112.6(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 C50 108(2) . . ?
O44 C49 C51 108.1(19) . . ?
O44 C49 C52 110(2) . . ?
C50 C49 C51 109(2) . . ?
C50 C49 C52 111(2) . . ?
C52 C49 C51 109(3) . . ?
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 C63 107(2) . . ?
O62 C61 C64 113(2) . . ?
C62 C61 O62 106(2) . . ?
C62 C61 C63 113(3) . . ?
C62 C61 C64 111(3) . . ?
C64 C61 C63 106(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 107(2) . . ?
O63 C65 C67 109.6(19) . . ?
O63 C65 C68 107(2) . . ?
C66 C65 C67 110(2) . . ?
C66 C65 C68 110(2) . . ?
C67 C65 C68 113(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 114(3) . . ?
O64 C69 C71 108(2) . . ?
O64 C69 C72 109(2) . . ?
C70 C69 C71 109(3) . . ?
C70 C69 C72 112(3) . . ?
C72 C69 C71 104(3) . . ?
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 . . ?
Si5 C81 H81A 109.5 . . ?
Si5 C81 H81B 109.5 . . ?
Si5 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Si5 C82 H82A 109.5 . . ?
Si5 C82 H82B 109.5 . . ?
Si5 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si5 C83 H83A 109.5 . . ?
Si5 C83 H83B 109.5 . . ?
Si5 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si6 C84 H84A 109.5 . . ?
Si6 C84 H84B 109.5 . . ?
Si6 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Si6 C85 H85A 109.5 . . ?
Si6 C85 H85B 109.5 . . ?
Si6 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si6 C86 H86A 109.5 . . ?
Si6 C86 H86B 109.5 . . ?
Si6 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si7 C87 H87A 109.5 . . ?
Si7 C87 H87B 109.5 . . ?
Si7 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si7 C88 H88A 109.5 . . ?
Si7 C88 H88B 109.5 . . ?
Si7 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si7 C89 H89A 109.5 . . ?
Si7 C89 H89B 109.5 . . ?
Si7 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si8 C90 H90A 109.5 . . ?
Si8 C90 H90B 109.5 . . ?
Si8 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si8 C91 H91A 109.5 . . ?
Si8 C91 H91B 109.5 . . ?
Si8 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si8 C92 H92A 109.5 . . ?
Si8 C92 H92B 109.5 . . ?
Si8 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C99 122(4) . . ?
C98 C93 C94 116(4) . . ?
C98 C93 C99 122(3) . . ?
C93 C94 H94 119.3 . . ?
C95 C94 C93 121(4) . . ?
C95 C94 H94 119.3 . . ?
C94 C95 H95 119.7 . . ?
C94 C95 C96 121(3) . . ?
C96 C95 H95 119.7 . . ?
C95 C96 H96 119.5 . . ?
C97 C96 C95 121(4) . . ?
C97 C96 H96 119.5 . . ?
C96 C97 H97 120.4 . . ?
C96 C97 C98 119(4) . . ?
C98 C97 H97 120.4 . . ?
C93 C98 H98 119.1 . . ?
C97 C98 C93 122(3) . . ?
C97 C98 H98 119.1 . . ?
C93 C99 H99A 109.5 . . ?
C93 C99 H99B 109.5 . . ?
C93 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 N2 N3 U2 108.4(5) . . . . ?
U1 N2 N3 K2 -116.4(5) . . . . ?
U2 N2 N3 U1 -108.4(5) . . . . ?
U2 N2 N3 K2 135.2(5) . . . . ?
K1 Si2 O22 C21 -31(3) . . . . ?
K1 Si2 O23 C25 -169(3) . . . . ?
K1 Si2 O24 C29 170(2) . . . . ?
K1 Si3 O41 U2 134(3) . . . . ?
K1 Si3 O41 K3 -108.2(5) . . . . ?
K1 Si3 O42 C41 -136(2) . . . . ?
K1 Si3 O43 C45 -108(2) . . . . ?
K1 Si3 O44 K3 48.7(8) . . . . ?
K1 Si3 O44 C49 -112(2) . . . . ?
K1 O23 C25 C26 9(3) . . . . ?
K1 O23 C25 C27 -108(2) . . . . ?
K1 O23 C25 C28 124(2) . . . . ?
K1 O42 C41 C42 -51.2(17) . . . . ?
K1 O42 C41 C43 70.0(17) . . . . ?
K1 O42 C41 C44 -169.3(14) . . . . ?
K2 Si1 O1 U1 119(3) . . . . ?
K2 Si1 O2 C1 -144.9(14) . . . . ?
K2 Si1 O3 C5 10(2) . . . . ?
K2 Si1 O4 C12 -172(2) . . . . ?
K2 Si4 O61 U2 5.2(18) . . . . ?
K2 Si4 O61 K3 80.5(3) . . . . ?
K2 Si4 O62 C61 175(3) . . . . ?
K2 Si4 O63 C65 -177.3(17) . . . . ?
K2 Si4 O64 K3 -91.4(6) . . . . ?
K2 Si4 O64 C69 94(3) . . . . ?
K2 O4 C12 C13 160.2(14) . . . . ?
K2 O4 C12 C14 -82.1(19) . . . . ?
K2 O4 C12 C15 39(2) . . . . ?
K2 O62 C61 C62 6(3) . . . . ?
K2 O62 C61 C63 -114.6(19) . . . . ?
K2 O62 C61 C64 128(2) . . . . ?
K2 N2 N3 U1 116.4(5) . . . . ?
K2 N2 N3 U2 -135.2(5) . . . . ?
K3 Si3 O41 U2 -118(3) . . . . ?
K3 Si3 O41 K1 108.2(5) . . . . ?
K3 Si3 O42 K1 -56.4(6) . . . . ?
K3 Si3 O42 C41 168.0(17) . . . . ?
K3 Si3 O43 C45 15(3) . . . . ?
K3 Si3 O44 C49 -160(3) . . . . ?
K3 Si4 O61 U2 -75.3(17) . . . . ?
K3 Si4 O62 K2 5.7(10) . . . . ?
K3 Si4 O62 C61 -179(2) . . . . ?
K3 Si4 O63 C65 -40(2) . . . . ?
K3 Si4 O64 C69 -174(3) . . . . ?
K3 O44 C49 C50 32(2) . . . . ?
K3 O44 C49 C51 150.2(18) . . . . ?
K3 O44 C49 C52 -90(2) . . . . ?
K3 O64 C69 C70 115(2) . . . . ?
K3 O64 C69 C71 -124(2) . . . . ?
K3 O64 C69 C72 -11(3) . . . . ?
K3 N2 N3 U1 -150.2(17) . . . . ?
K3 N2 N3 U2 -41.8(16) . . . . ?
K3 N2 N3 K2 93.4(16) . . . . ?
Si1 O2 C1 C2 54(2) . . . . ?
Si1 O2 C1 C3 171.0(15) . . . . ?
Si1 O2 C1 C4 -69(2) . . . . ?
Si1 O3 C5 C6 167(2) . . . . ?
Si1 O3 C5 C7 -69(3) . . . . ?
Si1 O3 C5 C8 49(3) . . . . ?
Si1 O3 C5 C9 115(2) . . . . ?
Si1 O3 C5 C10 -128(2) . . . . ?
Si1 O3 C5 C11 -8(3) . . . . ?
Si1 O4 C12 C13 -29(3) . . . . ?
Si1 O4 C12 C14 88(2) . . . . ?
Si1 O4 C12 C15 -150.5(15) . . . . ?
Si2 O22 C21 C22 -84(3) . . . . ?
Si2 O22 C21 C23 32(3) . . . . ?
Si2 O22 C21 C24 152(3) . . . . ?
Si2 O23 C25 C26 176.9(19) . . . . ?
Si2 O23 C25 C27 60(3) . . . . ?
Si2 O23 C25 C28 -69(3) . . . . ?
Si2 O24 C29 C30 -25(5) . . . . ?
Si2 O24 C29 C31 -150(3) . . . . ?
Si2 O24 C29 C32 94(4) . . . . ?
Si3 O42 C41 C42 82(2) . . . . ?
Si3 O42 C41 C43 -156.7(16) . . . . ?
Si3 O42 C41 C44 -36(3) . . . . ?
Si3 O43 C45 C46 143.4(19) . . . . ?
Si3 O43 C45 C47 27(3) . . . . ?
Si3 O43 C45 C48 -95(2) . . . . ?
Si3 O44 C49 C50 -170(2) . . . . ?
Si3 O44 C49 C51 -52(3) . . . . ?
Si3 O44 C49 C52 68(3) . . . . ?
Si4 O62 C61 C62 -169(2) . . . . ?
Si4 O62 C61 C63 70(3) . . . . ?
Si4 O62 C61 C64 -47(4) . . . . ?
Si4 O63 C65 C66 161(2) . . . . ?
Si4 O63 C65 C67 41(3) . . . . ?
Si4 O63 C65 C68 -82(3) . . . . ?
Si4 O64 C69 C70 -71(4) . . . . ?
Si4 O64 C69 C71 51(4) . . . . ?
Si4 O64 C69 C72 163(2) . . . . ?
O1 Si1 O2 C1 -73.2(17) . . . . ?
O1 Si1 O3 C5 -60(2) . . . . ?
O1 Si1 O4 K2 16.5(8) . . . . ?
O1 Si1 O4 C12 -155.1(16) . . . . ?
O2 Si1 O1 U1 -10(3) . . . . ?
O2 Si1 O1 K2 -129.0(6) . . . . ?
O2 Si1 O3 C5 174.1(19) . . . . ?
O2 Si1 O4 K2 137.0(6) . . . . ?
O2 Si1 O4 C12 -34.7(18) . . . . ?
O3 Si1 O1 U1 -132(3) . . . . ?
O3 Si1 O1 K2 109.3(7) . . . . ?
O3 Si1 O2 C1 55.0(18) . . . . ?
O3 Si1 O4 K2 -110.8(8) . . . . ?
O3 Si1 O4 C12 77.6(18) . . . . ?
O4 Si1 O1 U1 105(3) . . . . ?
O4 Si1 O1 K2 -13.8(6) . . . . ?
O4 Si1 O2 C1 170.8(16) . . . . ?
O4 Si1 O3 C5 61(2) . . . . ?
O21 Si2 O22 C21 36(3) . . . . ?
O21 Si2 O23 K1 -38.2(9) . . . . ?
O21 Si2 O23 C25 153(2) . . . . ?
O21 Si2 O24 C29 83(3) . . . . ?
O22 Si2 O21 K1 -87.3(10) . . . . ?
O22 Si2 O23 K1 85.3(10) . . . . ?
O22 Si2 O23 C25 -83(2) . . . . ?
O22 Si2 O24 C29 -46(4) . . . . ?
O23 Si2 O21 K1 30.2(7) . . . . ?
O23 Si2 O22 C21 -79(3) . . . . ?
O23 Si2 O24 C29 -160(3) . . . . ?
O24 Si2 O21 K1 149.7(9) . . . . ?
O24 Si2 O22 C21 165(3) . . . . ?
O24 Si2 O23 K1 -162.2(9) . . . . ?
O24 Si2 O23 C25 29(3) . . . . ?
O41 Si3 O42 K1 -2.3(7) . . . . ?
O41 Si3 O42 C41 -137.9(18) . . . . ?
O41 Si3 O43 C45 -44(2) . . . . ?
O41 Si3 O44 K3 -8.2(8) . . . . ?
O41 Si3 O44 C49 -169(2) . . . . ?
O42 Si3 O41 U2 136(2) . . . . ?
O42 Si3 O41 K1 2.2(7) . . . . ?
O42 Si3 O41 K3 -106.0(7) . . . . ?
O42 Si3 O43 C45 -162(2) . . . . ?
O42 Si3 O44 K3 105.1(7) . . . . ?
O42 Si3 O44 C49 -55(3) . . . . ?
O43 Si3 O41 U2 18(3) . . . . ?
O43 Si3 O41 K1 -115.5(7) . . . . ?
O43 Si3 O41 K3 136.3(7) . . . . ?
O43 Si3 O42 K1 121.7(7) . . . . ?
O43 Si3 O42 C41 -14(2) . . . . ?
O43 Si3 O44 K3 -135.9(7) . . . . ?
O43 Si3 O44 C49 64(3) . . . . ?
O44 Si3 O41 U2 -110(3) . . . . ?
O44 Si3 O41 K1 116.6(8) . . . . ?
O44 Si3 O41 K3 8.4(9) . . . . ?
O44 Si3 O42 K1 -113.2(8) . . . . ?
O44 Si3 O42 C41 111.2(19) . . . . ?
O44 Si3 O43 C45 77(2) . . . . ?
O61 Si4 O62 K2 -62.0(8) . . . . ?
O61 Si4 O62 C61 114(2) . . . . ?
O61 Si4 O63 C65 26(3) . . . . ?
O61 Si4 O64 K3 -10.6(10) . . . . ?
O61 Si4 O64 C69 175(3) . . . . ?
O62 Si4 O61 U2 49(2) . . . . ?
O62 Si4 O61 K3 124.4(7) . . . . ?
O62 Si4 O63 C65 156(2) . . . . ?
O62 Si4 O64 K3 -130.6(8) . . . . ?
O62 Si4 O64 C69 55(3) . . . . ?
O63 Si4 O61 U2 176.4(16) . . . . ?
O63 Si4 O61 K3 -108.3(8) . . . . ?
O63 Si4 O62 K2 167.5(7) . . . . ?
O63 Si4 O62 C61 -17(3) . . . . ?
O63 Si4 O64 K3 111.8(9) . . . . ?
O63 Si4 O64 C69 -62(3) . . . . ?
O64 Si4 O61 U2 -67(2) . . . . ?
O64 Si4 O61 K3 8.8(8) . . . . ?
O64 Si4 O62 K2 50.6(8) . . . . ?
O64 Si4 O62 C61 -134(2) . . . . ?
O64 Si4 O63 C65 -87(2) . . . . ?
C81 Si5 N4 U1 19.1(14) . . . . ?
C81 Si5 N4 Si6 -168.4(13) . . . . ?
C82 Si5 N4 U1 -102.4(10) . . . . ?
C82 Si5 N4 Si6 70.1(14) . . . . ?
C83 Si5 N4 U1 137.2(10) . . . . ?
C83 Si5 N4 Si6 -50.2(15) . . . . ?
C84 Si6 N4 U1 166.8(15) . . . . ?
C84 Si6 N4 Si5 -6(2) . . . . ?
C85 Si6 N4 U1 -69.6(13) . . . . ?
C85 Si6 N4 Si5 117.8(14) . . . . ?
C86 Si6 N4 U1 45.3(15) . . . . ?
C86 Si6 N4 Si5 -127.3(15) . . . . ?
C87 Si7 N5 U2 -109.1(11) . . . . ?
C87 Si7 N5 Si8 67.1(14) . . . . ?
C88 Si7 N5 U2 13.7(13) . . . . ?
C88 Si7 N5 Si8 -170.0(11) . . . . ?
C89 Si7 N5 U2 129.2(12) . . . . ?
C89 Si7 N5 Si8 -54.6(15) . . . . ?
C90 Si8 N5 U2 33.7(13) . . . . ?
C90 Si8 N5 Si7 -142.7(13) . . . . ?
C91 Si8 N5 U2 148.4(15) . . . . ?
C91 Si8 N5 Si7 -28.1(19) . . . . ?
C92 Si8 N5 U2 -78.1(13) . . . . ?
C92 Si8 N5 Si7 105.5(13) . . . . ?
C93 C94 C95 C96 2(5) . . . . ?
C94 C93 C98 C97 0(4) . . . . ?
C94 C95 C96 C97 -2(5) . . . . ?
C95 C96 C97 C98 1(4) . . . . ?
C96 C97 C98 C93 0(5) . . . . ?
C98 C93 C94 C95 -1(4) . . . . ?
C99 C93 C94 C95 179(3) . . . . ?
C99 C93 C98 C97 -180(3) . . . . ?

# end Validation Reply Form
_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 3.021
_oxdiff_exptl_absorpt_empirical_full_min 0.344
_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 0.8912(19) 53857 29366 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.1088(19) 0 29366 nmt 0.1602 -0.0104 0.8362 -0.0258 -0.9996 -0.0192 1.1640
-0.0097 -0.1607

_twin_special_details            
;
Component 2 rotated by 179.9678° 
around [0.71 -0.02 0.71] (reciprocal) or [0.81 -0.01 0.59] (direct)
;
# start Validation Reply Form
_vrf_PLAT342_mk-486              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03925 Ang.  
RESPONSE: This is due to the overall disorder of the structure
;
####################################################################### 
# 
# 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_mk-407b
_database_code_depnum_ccdc_archive 'CCDC 2141646'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne
Switzerland
;
_audit_update_record             
;
2022-01-12 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_audit_creation_date             2022-01-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H144 Cs N3 O16 Si8 U2'
_chemical_formula_sum            'C60 H144 Cs N3 O16 Si8 U2'
_chemical_formula_weight         1997.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H144 Cs N3 O16 Si8 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'
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                   13.9128(5)
_cell_length_b                   16.1167(6)
_cell_length_c                   21.8294(10)
_cell_angle_alpha                80.346(4)
_cell_angle_beta                 83.800(4)
_cell_angle_gamma                71.074(4)
_cell_volume                     4557.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10090
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      71.5650
_cell_measurement_theta_min      3.2720
_shelx_estimated_absorpt_T_max   0.761
_shelx_estimated_absorpt_T_min   0.237
_exptl_absorpt_coefficient_mu    14.423
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (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 pale yellow'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2008
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0037
0 1 0 0.0161
1 0 0 0.0581
-1 0 0 0.0686
0 0 -1 0.0052
0 0 1 0.0290

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
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 -1.0000 0.0000 -0.0089 0.0424 0.0924
-0.0000 1.0000 -0.0000 0.0089 -0.0424 -0.0924
1.0000 0.0000 -0.0000 -0.0322 -0.0836 0.0757
-1.0000 -0.0000 0.0000 0.0322 0.0836 -0.0757
0.0000 0.0000 -1.0000 -0.0690 0.0033 -0.0193
-0.0000 -0.0000 1.0000 0.0690 -0.0033 0.0193

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41825
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.009
_diffrn_reflns_theta_min         2.928
_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 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  -9.00   1.00    7.50    --  -43.50 105.00-132.00   69
  2  ω     23.00  77.00   1.00    7.50    --   43.68-105.00 127.00   54
  3  ω     66.00 108.00   1.00   35.00    --  101.68-105.00 127.00   42
  4  ω    110.00 176.00   1.00   35.00    --  101.68 105.00-132.00   66
  5  ω   -114.00 -17.00   1.00    7.50    --  -43.50 -57.00 120.00   97
  6  ω   -115.00 -21.00   1.00    7.50    --  -43.50 -37.00   0.00   94
  7  ω    -53.00  21.00   1.00    7.50    --  -43.50  37.00 -30.00   74
  8  ω     67.00  94.00   1.00   35.00    --  101.68 -61.00 -60.00   27
  9  ω     36.00  63.00   1.00   35.00    --  101.68 -94.00-150.00   27
 10  ω    117.00 144.00   1.00   35.00    --  101.68  77.00-150.00   27
 11  ω    103.00 131.00   1.00   35.00    --  101.68  77.00-120.00   28
 12  ω     40.00  96.00   1.00   35.00    --  101.68-125.00   0.00   56
 13  ω     35.00 113.00   1.00   35.00    --  101.68-125.00  30.00   78
 14  ω     40.00 112.00   1.00   35.00    --  101.68-125.00  90.00   72
 15  ω    104.00 168.00   1.00   35.00    --  101.68 125.00 -60.00   64
 16  ω     54.00 106.00   1.00   35.00    --  101.68 -94.00-120.00   52
 17  ω    104.00 156.00   1.00   35.00    --  101.68  77.00  90.00   52
 18  ω    119.00 146.00   1.00   35.00    --  101.68  77.00 120.00   27
 19  ω     79.00 172.00   1.00   35.00    --  101.68  45.00-150.00   93
 20  ω     30.00  86.00   1.00   35.00    --  101.68 -45.00   0.00   56
 21  ω     96.00 121.00   1.00   35.00    --  101.68 -45.00   0.00   25
 22  ω     88.00 113.00   1.00   35.00    --  101.68-125.00-150.00   25
 23  ω     38.00 120.00   1.00   35.00    --  101.68 -45.00-180.00   82
 24  ω     75.00 172.00   1.00   35.00    --  101.68  61.00 150.00   97
;
_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      -0.0321768000
_diffrn_orient_matrix_UB_12      0.0089503000
_diffrn_orient_matrix_UB_13      0.0689700000
_diffrn_orient_matrix_UB_21      -0.0835878000
_diffrn_orient_matrix_UB_22      -0.0423769000
_diffrn_orient_matrix_UB_23      -0.0032569000
_diffrn_orient_matrix_UB_31      0.0756691000
_diffrn_orient_matrix_UB_32      -0.0924272000
_diffrn_orient_matrix_UB_33      0.0193441000
_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                11289
_reflns_number_total             17412
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (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 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         2.122
_refine_diff_density_min         -1.631
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     908
_refine_ls_number_reflns         17412
_refine_ls_number_restraints     588
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      0.970
_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)+(0.0288P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1075
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
3. Others
 Sof(O62B)=Sof(O64B)=1-FVAR(1)
 Sof(O62A)=Sof(O64A)=FVAR(1)
 Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27B)=Sof(H27D)=Sof(H27E)=
 Sof(H27F)=Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(2)
 Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27A)=Sof(H27A)=Sof(H27B)=
 Sof(H27C)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C92(H92A,H92B)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1)
4.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26A(H26A,H26B,H26C), C26B(H26D,H26E,H26F), C27A(H27A,H27B,H27C), C27B(H27D,
 H27E,H27F), C28A(H28A,H28B,H28C), C28B(H28D,H28E,H28F), 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), C82(H82A,H82B,H82C),
 C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,
 H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C90(H90A,
 H90B,H90C), C91(H91A,H91B,H91C)
;
_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 0.29397(2) 0.36416(2) 0.25582(2) 0.02763(8) Uani 1 1 d . . . . .
U2 U 0.30567(2) 0.59689(2) 0.24524(2) 0.02826(8) Uani 1 1 d . . . . .
Cs1 Cs 0.25426(5) 0.12847(3) 0.26947(3) 0.04363(16) Uani 1 1 d . . . . .
Si1 Si 0.52384(19) 0.16002(14) 0.28014(14) 0.0372(6) Uani 1 1 d . U . . .
Si2 Si 0.1862(2) 0.28748(14) 0.13323(13) 0.0348(6) Uani 1 1 d . U . . .
Si3 Si 0.1369(2) 0.28289(14) 0.38944(12) 0.0349(5) Uani 1 1 d . U . . .
Si4 Si 0.0718(2) 0.78005(14) 0.19681(13) 0.0388(6) Uani 1 1 d . U . . .
Si5 Si 0.2755(2) 0.68671(16) 0.38253(14) 0.0482(7) Uani 1 1 d . U . . .
Si6 Si 0.4881(2) 0.57561(17) 0.35095(17) 0.0550(8) Uani 1 1 d . U . . .
Si7 Si 0.4460(2) 0.72837(17) 0.14798(16) 0.0490(7) Uani 1 1 d . U . . .
Si8 Si 0.4574(2) 0.53818(16) 0.13160(15) 0.0441(6) Uani 1 1 d . U . . .
O1 O 0.4246(5) 0.2454(3) 0.2688(3) 0.0399(15) Uani 1 1 d . U . . .
O2 O 0.5759(5) 0.1537(4) 0.3445(4) 0.0488(17) Uani 1 1 d . U . . .
O3 O 0.6127(5) 0.1565(4) 0.2247(4) 0.0459(16) Uani 1 1 d . U . . .
O4 O 0.4841(5) 0.0736(4) 0.2881(4) 0.0481(17) Uani 1 1 d . U . . .
O21 O 0.2333(5) 0.3295(4) 0.1797(3) 0.0363(14) Uani 1 1 d . U . . .
O22 O 0.1508(5) 0.3523(4) 0.0691(3) 0.0415(15) Uani 1 1 d . U . . .
O23 O 0.2728(5) 0.1932(4) 0.1216(4) 0.0445(16) Uani 1 1 d . U . . .
O24 O 0.0882(5) 0.2591(4) 0.1656(3) 0.0403(15) Uani 1 1 d . U . . .
O41 O 0.2041(5) 0.3040(4) 0.3282(3) 0.0355(14) Uani 1 1 d . U . . .
O42 O 0.1461(5) 0.1774(4) 0.3925(3) 0.0426(15) Uani 1 1 d . U . . .
O43 O 0.0164(5) 0.3369(4) 0.3865(3) 0.0423(15) Uani 1 1 d . U . . .
O44 O 0.1720(5) 0.3023(4) 0.4527(3) 0.0415(15) Uani 1 1 d . U . . .
O61 O 0.1710(4) 0.6947(3) 0.2099(3) 0.0338(14) Uani 1 1 d . U . . .
O62A O 0.0373(10) 0.8061(8) 0.1276(6) 0.050(3) Uani 0.553(10) 1 d . U P A 1
O62B O 0.0986(13) 0.8470(9) 0.1323(8) 0.052(3) Uani 0.447(10) 1 d . U P A 2
O63 O 0.0733(6) 0.8479(5) 0.2415(4) 0.070(2) Uani 1 1 d . U . . .
O64A O -0.0323(10) 0.7571(8) 0.2325(8) 0.051(3) Uani 0.553(10) 1 d . U P A 1
O64B O -0.0243(12) 0.7669(9) 0.1823(9) 0.050(3) Uani 0.447(10) 1 d . U P A 2
N1 N 0.2406(7) 0.4922(5) 0.2884(5) 0.056(3) Uani 1 1 d . . . . .
H1 H 0.193010 0.502186 0.318711 0.067 Uiso 1 1 calc R U . . .
N2 N 0.3629(7) 0.6239(5) 0.3322(4) 0.0465(19) Uani 1 1 d . U . . .
N3 N 0.4166(6) 0.6296(5) 0.1685(4) 0.0423(18) Uani 1 1 d . U . . .
C1 C 0.6464(9) 0.1948(7) 0.3580(6) 0.059(3) Uani 1 1 d . U . . .
C2 C 0.6344(12) 0.1925(11) 0.4274(8) 0.090(5) Uani 1 1 d . U . . .
H2A H 0.681557 0.219010 0.440698 0.136 Uiso 1 1 calc R U . . .
H2B H 0.649499 0.130938 0.447564 0.136 Uiso 1 1 calc R U . . .
H2C H 0.564368 0.226061 0.439355 0.136 Uiso 1 1 calc R U . . .
C3 C 0.6225(11) 0.2878(8) 0.3265(8) 0.084(4) Uani 1 1 d . U . . .
H3A H 0.556081 0.323164 0.342786 0.126 Uiso 1 1 calc R U . . .
H3B H 0.620660 0.288955 0.281610 0.126 Uiso 1 1 calc R U . . .
H3C H 0.674982 0.312560 0.334320 0.126 Uiso 1 1 calc R U . . .
C4 C 0.7537(9) 0.1413(9) 0.3398(7) 0.079(4) Uani 1 1 d . U . . .
H4A H 0.801501 0.170326 0.348797 0.118 Uiso 1 1 calc R U . . .
H4B H 0.759380 0.137099 0.295198 0.118 Uiso 1 1 calc R U . . .
H4C H 0.769918 0.081665 0.363548 0.118 Uiso 1 1 calc R U . . .
C5 C 0.6179(8) 0.1635(7) 0.1573(6) 0.052(2) Uani 1 1 d . U . . .
C6 C 0.5225(10) 0.2238(8) 0.1295(6) 0.065(3) Uani 1 1 d . U . . .
H6A H 0.526145 0.219792 0.085010 0.098 Uiso 1 1 calc R U . . .
H6B H 0.514185 0.284881 0.135195 0.098 Uiso 1 1 calc R U . . .
H6C H 0.464307 0.206593 0.150161 0.098 Uiso 1 1 calc R U . . .
C7 C 0.7047(11) 0.2015(10) 0.1367(7) 0.081(4) Uani 1 1 d . U . . .
H7A H 0.767297 0.161384 0.155080 0.122 Uiso 1 1 calc R U . . .
H7B H 0.688414 0.259522 0.150665 0.122 Uiso 1 1 calc R U . . .
H7C H 0.714363 0.208198 0.091261 0.122 Uiso 1 1 calc R U . . .
C8 C 0.6456(11) 0.0722(9) 0.1398(7) 0.079(4) Uani 1 1 d . U . . .
H8A H 0.653957 0.075538 0.094348 0.118 Uiso 1 1 calc R U . . .
H8B H 0.591420 0.046206 0.155387 0.118 Uiso 1 1 calc R U . . .
H8C H 0.709504 0.035069 0.158114 0.118 Uiso 1 1 calc R U . . .
C9 C 0.5274(9) -0.0168(6) 0.3168(6) 0.059(3) Uani 1 1 d . U . . .
C10 C 0.6438(9) -0.0453(6) 0.3090(7) 0.071(4) Uani 1 1 d . U . . .
H10A H 0.664938 -0.039755 0.264605 0.107 Uiso 1 1 calc R U . . .
H10B H 0.671891 -0.107136 0.328011 0.107 Uiso 1 1 calc R U . . .
H10C H 0.669148 -0.007430 0.329412 0.107 Uiso 1 1 calc R U . . .
C11 C 0.4887(12) -0.0745(7) 0.2835(8) 0.083(4) Uani 1 1 d . U . . .
H11A H 0.416366 -0.065138 0.295346 0.124 Uiso 1 1 calc R U . . .
H11B H 0.527273 -0.136908 0.295357 0.124 Uiso 1 1 calc R U . . .
H11C H 0.497474 -0.058420 0.238410 0.124 Uiso 1 1 calc R U . . .
C12 C 0.4939(12) -0.0244(8) 0.3841(7) 0.087(5) Uani 1 1 d . U . . .
H12A H 0.521124 0.011718 0.404984 0.131 Uiso 1 1 calc R U . . .
H12B H 0.519024 -0.086523 0.403138 0.131 Uiso 1 1 calc R U . . .
H12C H 0.419340 -0.003602 0.388560 0.131 Uiso 1 1 calc R U . . .
C21 C 0.1967(8) 0.4125(6) 0.0295(5) 0.047(2) Uani 1 1 d . U . . .
C22 C 0.1583(9) 0.5010(7) 0.0553(6) 0.059(3) Uani 1 1 d . U . . .
H22A H 0.185859 0.493795 0.096049 0.089 Uiso 1 1 calc R U . . .
H22B H 0.083811 0.520273 0.059782 0.089 Uiso 1 1 calc R U . . .
H22C H 0.180811 0.545681 0.026620 0.089 Uiso 1 1 calc R U . . .
C23 C 0.3111(8) 0.3763(6) 0.0283(5) 0.046(3) Uani 1 1 d . U . . .
H23A H 0.333773 0.369599 0.070369 0.069 Uiso 1 1 calc R U . . .
H23B H 0.340325 0.417236 0.000261 0.069 Uiso 1 1 calc R U . . .
H23C H 0.333765 0.318448 0.013550 0.069 Uiso 1 1 calc R U . . .
C24 C 0.1597(9) 0.4225(8) -0.0353(5) 0.061(3) Uani 1 1 d . U . . .
H24A H 0.193086 0.459022 -0.064678 0.092 Uiso 1 1 calc R U . . .
H24B H 0.085793 0.451080 -0.034542 0.092 Uiso 1 1 calc R U . . .
H24C H 0.176299 0.363938 -0.048317 0.092 Uiso 1 1 calc R U . . .
C25 C 0.2791(9) 0.1286(7) 0.0813(6) 0.055(2) Uani 1 1 d . U . . .
C26A C 0.390(2) 0.0794(17) 0.0725(14) 0.076(6) Uani 0.521(13) 1 d . U P B 1
H26A H 0.398577 0.035224 0.044713 0.115 Uiso 0.521(13) 1 calc R U P B 1
H26B H 0.416441 0.049612 0.112854 0.115 Uiso 0.521(13) 1 calc R U P B 1
H26C H 0.426254 0.121068 0.054048 0.115 Uiso 0.521(13) 1 calc R U P B 1
C26B C 0.350(3) 0.1365(17) 0.0259(14) 0.074(6) Uani 0.479(13) 1 d . U P B 2
H26D H 0.358665 0.087852 0.002065 0.111 Uiso 0.479(13) 1 calc R U P B 2
H26E H 0.415575 0.133617 0.039535 0.111 Uiso 0.479(13) 1 calc R U P B 2
H26F H 0.320919 0.193241 -0.000327 0.111 Uiso 0.479(13) 1 calc R U P B 2
C27A C 0.240(2) 0.1705(16) 0.0150(13) 0.077(5) Uani 0.521(13) 1 d . U P B 1
H27A H 0.262509 0.125188 -0.012865 0.115 Uiso 0.521(13) 1 calc R U P B 1
H27B H 0.268335 0.218881 -0.001349 0.115 Uiso 0.521(13) 1 calc R U P B 1
H27C H 0.165817 0.193730 0.017587 0.115 Uiso 0.521(13) 1 calc R U P B 1
C27B C 0.178(2) 0.1354(16) 0.0615(15) 0.073(5) Uani 0.479(13) 1 d . U P B 2
H27D H 0.149915 0.192620 0.035673 0.109 Uiso 0.479(13) 1 calc R U P B 2
H27E H 0.131975 0.130705 0.098372 0.109 Uiso 0.479(13) 1 calc R U P B 2
H27F H 0.184829 0.087388 0.037498 0.109 Uiso 0.479(13) 1 calc R U P B 2
C28A C 0.221(2) 0.0688(15) 0.1117(14) 0.074(5) Uani 0.521(13) 1 d . U P B 1
H28A H 0.228282 0.058242 0.156713 0.110 Uiso 0.521(13) 1 calc R U P B 1
H28B H 0.246614 0.012307 0.095075 0.110 Uiso 0.521(13) 1 calc R U P B 1
H28C H 0.148534 0.096403 0.103376 0.110 Uiso 0.521(13) 1 calc R U P B 1
C28B C 0.320(2) 0.0371(15) 0.1229(14) 0.068(5) Uani 0.479(13) 1 d . U P B 2
H28D H 0.266457 0.028578 0.154121 0.101 Uiso 0.479(13) 1 calc R U P B 2
H28E H 0.379282 0.035779 0.143887 0.101 Uiso 0.479(13) 1 calc R U P B 2
H28F H 0.339373 -0.010334 0.096862 0.101 Uiso 0.479(13) 1 calc R U P B 2
C29 C -0.0158(8) 0.3099(6) 0.1726(6) 0.049(2) Uani 1 1 d . U . . .
C30 C -0.0696(9) 0.3140(8) 0.1150(6) 0.065(3) Uani 1 1 d . U . . .
H30A H -0.039946 0.344652 0.079111 0.098 Uiso 1 1 calc R U . . .
H30B H -0.142113 0.346411 0.121055 0.098 Uiso 1 1 calc R U . . .
H30C H -0.061568 0.253798 0.107588 0.098 Uiso 1 1 calc R U . . .
C31 C -0.0602(9) 0.2620(7) 0.2279(7) 0.066(3) Uani 1 1 d . U . . .
H31A H -0.055661 0.203098 0.219181 0.100 Uiso 1 1 calc R U . . .
H31B H -0.131756 0.295842 0.235893 0.100 Uiso 1 1 calc R U . . .
H31C H -0.022226 0.255973 0.264509 0.100 Uiso 1 1 calc R U . . .
C32 C -0.0264(9) 0.4020(6) 0.1857(6) 0.057(3) Uani 1 1 d . U . . .
H32A H 0.006373 0.397506 0.224213 0.085 Uiso 1 1 calc R U . . .
H32B H -0.098677 0.435850 0.190280 0.085 Uiso 1 1 calc R U . . .
H32C H 0.006348 0.432102 0.151078 0.085 Uiso 1 1 calc R U . . .
C41 C 0.0915(9) 0.1253(6) 0.4323(6) 0.052(2) Uani 1 1 d . U . . .
C42 C 0.1570(11) 0.0307(7) 0.4330(7) 0.076(4) Uani 1 1 d . U . . .
H42A H 0.169251 0.016202 0.390430 0.114 Uiso 1 1 calc R U . . .
H42B H 0.122550 -0.008351 0.458726 0.114 Uiso 1 1 calc R U . . .
H42C H 0.222173 0.022417 0.450321 0.114 Uiso 1 1 calc R U . . .
C43 C -0.0098(10) 0.1413(8) 0.4057(7) 0.069(4) Uani 1 1 d . U . . .
H43A H -0.043951 0.100651 0.429620 0.104 Uiso 1 1 calc R U . . .
H43B H 0.001183 0.131012 0.362146 0.104 Uiso 1 1 calc R U . . .
H43C H -0.052370 0.202576 0.408104 0.104 Uiso 1 1 calc R U . . .
C44 C 0.0723(11) 0.1486(8) 0.4989(6) 0.067(3) Uani 1 1 d . U . . .
H44A H 0.028973 0.210266 0.498227 0.101 Uiso 1 1 calc R U . . .
H44B H 0.137367 0.140947 0.516008 0.101 Uiso 1 1 calc R U . . .
H44C H 0.038278 0.109384 0.524870 0.101 Uiso 1 1 calc R U . . .
C45 C -0.0443(8) 0.4229(6) 0.4026(6) 0.049(2) Uani 1 1 d . U . . .
C46 C -0.1425(9) 0.4472(8) 0.3699(6) 0.066(3) Uani 1 1 d . U . . .
H46A H -0.189707 0.502491 0.382255 0.099 Uiso 1 1 calc R U . . .
H46B H -0.173434 0.399706 0.381473 0.099 Uiso 1 1 calc R U . . .
H46C H -0.127913 0.455162 0.324720 0.099 Uiso 1 1 calc R U . . .
C47 C -0.0645(9) 0.4160(8) 0.4725(6) 0.059(3) Uani 1 1 d . U . . .
H47A H 0.000289 0.396696 0.492624 0.088 Uiso 1 1 calc R U . . .
H47B H -0.100952 0.372734 0.486553 0.088 Uiso 1 1 calc R U . . .
H47C H -0.105972 0.473938 0.483580 0.088 Uiso 1 1 calc R U . . .
C48 C 0.0134(9) 0.4897(7) 0.3809(6) 0.057(3) Uani 1 1 d . U . . .
H48A H 0.022377 0.497318 0.335353 0.085 Uiso 1 1 calc R U . . .
H48B H 0.080227 0.467800 0.398755 0.085 Uiso 1 1 calc R U . . .
H48C H -0.025354 0.546686 0.394556 0.085 Uiso 1 1 calc R U . . .
C49 C 0.2709(8) 0.2809(7) 0.4777(6) 0.051(2) Uani 1 1 d . U . . .
C50 C 0.2496(10) 0.2740(8) 0.5482(6) 0.066(3) Uani 1 1 d . U . . .
H50A H 0.312454 0.265691 0.568284 0.098 Uiso 1 1 calc R U . . .
H50B H 0.224797 0.223350 0.563120 0.098 Uiso 1 1 calc R U . . .
H50C H 0.197982 0.328476 0.558552 0.098 Uiso 1 1 calc R U . . .
C51 C 0.3146(10) 0.3544(8) 0.4535(7) 0.069(4) Uani 1 1 d . U . . .
H51A H 0.265328 0.410933 0.462153 0.103 Uiso 1 1 calc R U . . .
H51B H 0.329435 0.356059 0.408470 0.103 Uiso 1 1 calc R U . . .
H51C H 0.377457 0.344293 0.473988 0.103 Uiso 1 1 calc R U . . .
C52 C 0.3415(9) 0.1924(7) 0.4612(6) 0.066(3) Uani 1 1 d . U . . .
H52A H 0.342757 0.192215 0.416196 0.098 Uiso 1 1 calc R U . . .
H52B H 0.316765 0.144452 0.483371 0.098 Uiso 1 1 calc R U . . .
H52C H 0.410347 0.183448 0.473214 0.098 Uiso 1 1 calc R U . . .
C61 C 0.0920(10) 0.8324(8) 0.0687(7) 0.068(3) Uani 1 1 d . U . . .
C62 C 0.0000(14) 0.8686(12) 0.0345(10) 0.128(6) Uani 1 1 d . U . . .
H62A H -0.031260 0.822128 0.034650 0.191 Uiso 1 1 calc R U . . .
H62B H 0.017057 0.890834 -0.008484 0.191 Uiso 1 1 calc R U . . .
H62C H -0.047934 0.917295 0.054385 0.191 Uiso 1 1 calc R U . . .
C63 C 0.1499(14) 0.8984(10) 0.0537(10) 0.113(5) Uani 1 1 d . U . . .
H63A H 0.103906 0.957622 0.059068 0.169 Uiso 1 1 calc R U . . .
H63B H 0.177833 0.898381 0.010487 0.169 Uiso 1 1 calc R U . . .
H63C H 0.205611 0.882035 0.081691 0.169 Uiso 1 1 calc R U . . .
C64 C 0.1582(13) 0.7416(8) 0.0544(7) 0.088(5) Uani 1 1 d . U . . .
H64A H 0.217869 0.720966 0.079546 0.132 Uiso 1 1 calc R U . . .
H64B H 0.180420 0.745412 0.010114 0.132 Uiso 1 1 calc R U . . .
H64C H 0.119000 0.699872 0.064197 0.132 Uiso 1 1 calc R U . . .
C65 C 0.0088(9) 0.9316(6) 0.2574(7) 0.063(3) Uani 1 1 d . U . . .
C66 C 0.0766(11) 0.9911(8) 0.2461(8) 0.082(4) Uani 1 1 d . U . . .
H66A H 0.038351 1.049276 0.258197 0.122 Uiso 1 1 calc R U . . .
H66B H 0.098533 0.998180 0.201870 0.122 Uiso 1 1 calc R U . . .
H66C H 0.136414 0.964150 0.270977 0.122 Uiso 1 1 calc R U . . .
C67 C -0.0809(10) 0.9711(8) 0.2141(7) 0.079(4) Uani 1 1 d . U . . .
H67A H -0.122459 1.029336 0.224660 0.118 Uiso 1 1 calc R U . . .
H67B H -0.122738 0.931579 0.219348 0.118 Uiso 1 1 calc R U . . .
H67C H -0.054191 0.977515 0.170696 0.118 Uiso 1 1 calc R U . . .
C68 C -0.0260(11) 0.9174(9) 0.3237(7) 0.083(4) Uani 1 1 d . U . . .
H68A H -0.057333 0.974868 0.338552 0.124 Uiso 1 1 calc R U . . .
H68B H 0.032368 0.882616 0.348334 0.124 Uiso 1 1 calc R U . . .
H68C H -0.075987 0.885450 0.328142 0.124 Uiso 1 1 calc R U . . .
C69 C -0.0931(10) 0.7132(7) 0.2138(7) 0.065(3) Uani 1 1 d . U . . .
C70 C -0.0330(12) 0.6249(9) 0.1943(8) 0.089(4) Uani 1 1 d . U . . .
H70A H -0.008500 0.633455 0.150618 0.134 Uiso 1 1 calc R U . . .
H70B H -0.076410 0.586755 0.199201 0.134 Uiso 1 1 calc R U . . .
H70C H 0.025270 0.597006 0.220391 0.134 Uiso 1 1 calc R U . . .
C71 C -0.1340(16) 0.7035(12) 0.2788(9) 0.141(7) Uani 1 1 d . U . . .
H71A H -0.083183 0.703350 0.306657 0.211 Uiso 1 1 calc R U . . .
H71B H -0.150004 0.647706 0.288649 0.211 Uiso 1 1 calc R U . . .
H71C H -0.195975 0.753168 0.284344 0.211 Uiso 1 1 calc R U . . .
C72 C -0.1799(13) 0.7674(13) 0.1759(9) 0.117(6) Uani 1 1 d . U . . .
H72A H -0.200238 0.828903 0.183914 0.176 Uiso 1 1 calc R U . . .
H72B H -0.237326 0.744047 0.186939 0.176 Uiso 1 1 calc R U . . .
H72C H -0.159566 0.765003 0.131614 0.176 Uiso 1 1 calc R U . . .
C81 C 0.1469(8) 0.6790(7) 0.3736(6) 0.053(3) Uani 1 1 d . U . . .
H81A H 0.125419 0.705754 0.331613 0.079 Uiso 1 1 calc R U . . .
H81B H 0.098063 0.710513 0.404318 0.079 Uiso 1 1 calc R U . . .
H81C H 0.149730 0.616579 0.380343 0.079 Uiso 1 1 calc R U . . .
C82 C 0.2682(10) 0.8068(7) 0.3682(7) 0.069(4) Uani 1 1 d . U . . .
H82A H 0.331190 0.812883 0.380205 0.103 Uiso 1 1 calc R U . . .
H82B H 0.210276 0.840658 0.393094 0.103 Uiso 1 1 calc R U . . .
H82C H 0.259223 0.829502 0.323994 0.103 Uiso 1 1 calc R U . . .
C83 C 0.3005(10) 0.6501(7) 0.4672(5) 0.060(3) Uani 1 1 d . U . . .
H83A H 0.310395 0.586357 0.477205 0.090 Uiso 1 1 calc R U . . .
H83B H 0.242404 0.682468 0.492532 0.090 Uiso 1 1 calc R U . . .
H83C H 0.361935 0.662189 0.475899 0.090 Uiso 1 1 calc R U . . .
C84 C 0.5006(11) 0.4829(8) 0.4183(6) 0.080(4) Uani 1 1 d . U . . .
H84A H 0.460305 0.506565 0.454756 0.120 Uiso 1 1 calc R U . . .
H84B H 0.572207 0.456605 0.428016 0.120 Uiso 1 1 calc R U . . .
H84C H 0.475623 0.437547 0.406917 0.120 Uiso 1 1 calc R U . . .
C85 C 0.5683(9) 0.5221(7) 0.2851(6) 0.063(3) Uani 1 1 d . U . . .
H85A H 0.539878 0.478974 0.273604 0.095 Uiso 1 1 calc R U . . .
H85B H 0.637906 0.491812 0.297926 0.095 Uiso 1 1 calc R U . . .
H85C H 0.569210 0.567482 0.249186 0.095 Uiso 1 1 calc R U . . .
C86 C 0.5468(10) 0.6556(9) 0.3721(9) 0.090(5) Uani 1 1 d . U . . .
H86A H 0.555626 0.696531 0.334933 0.135 Uiso 1 1 calc R U . . .
H86B H 0.613229 0.622953 0.389026 0.135 Uiso 1 1 calc R U . . .
H86C H 0.502275 0.689206 0.403471 0.135 Uiso 1 1 calc R U . . .
C87 C 0.3599(10) 0.8089(7) 0.1962(7) 0.076(4) Uani 1 1 d . U . . .
H87A H 0.291988 0.830899 0.179768 0.114 Uiso 1 1 calc R U . . .
H87B H 0.386302 0.858578 0.195250 0.114 Uiso 1 1 calc R U . . .
H87C H 0.355708 0.779940 0.239177 0.114 Uiso 1 1 calc R U . . .
C88 C 0.4341(10) 0.7725(7) 0.0642(6) 0.062(3) Uani 1 1 d . U . . .
H88A H 0.485032 0.731611 0.039521 0.094 Uiso 1 1 calc R U . . .
H88B H 0.445057 0.830516 0.056299 0.094 Uiso 1 1 calc R U . . .
H88C H 0.365804 0.778717 0.052411 0.094 Uiso 1 1 calc R U . . .
C89 C 0.5797(10) 0.7177(8) 0.1633(8) 0.075(4) Uani 1 1 d . U . . .
H89A H 0.586210 0.711097 0.208221 0.113 Uiso 1 1 calc R U . . .
H89B H 0.596020 0.770883 0.142931 0.113 Uiso 1 1 calc R U . . .
H89C H 0.626728 0.665564 0.146659 0.113 Uiso 1 1 calc R U . . .
C90 C 0.5994(9) 0.4853(7) 0.1245(6) 0.062(3) Uani 1 1 d . U . . .
H90A H 0.631856 0.530742 0.108098 0.093 Uiso 1 1 calc R U . . .
H90B H 0.616196 0.440786 0.096165 0.093 Uiso 1 1 calc R U . . .
H90C H 0.624259 0.456703 0.165592 0.093 Uiso 1 1 calc R U . . .
C91 C 0.4082(10) 0.5610(7) 0.0520(6) 0.061(3) Uani 1 1 d . U . . .
H91A H 0.333838 0.585722 0.054879 0.091 Uiso 1 1 calc R U . . .
H91B H 0.428001 0.505654 0.033992 0.091 Uiso 1 1 calc R U . . .
H91C H 0.437041 0.603472 0.025487 0.091 Uiso 1 1 calc R U . . .
C92 C 0.3977(8) 0.4603(6) 0.1823(5) 0.049(2) Uani 1 1 d . U . . .
H92A H 0.446307 0.409378 0.206375 0.059 Uiso 1 1 calc R U . . .
H92B H 0.350830 0.441205 0.161008 0.059 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 3.7744(4) . ?
U1 Cs1 3.9712(6) . ?
U1 O1 2.173(5) . ?
U1 O21 2.170(6) . ?
U1 O41 2.201(6) . ?
U1 N1 2.167(8) . ?
U2 Si8 3.141(3) . ?
U2 O61 2.139(5) . ?
U2 N1 2.198(8) . ?
U2 N2 2.292(8) . ?
U2 N3 2.267(9) . ?
U2 C92 2.678(11) . ?
Cs1 Si1 3.981(3) . ?
Cs1 Si2 3.576(2) . ?
Cs1 Si3 3.787(3) . ?
Cs1 O1 3.472(7) . ?
Cs1 O4 3.082(7) . ?
Cs1 O21 3.436(5) . ?
Cs1 O23 3.230(7) . ?
Cs1 O24 3.359(6) . ?
Cs1 O41 3.142(6) . ?
Cs1 O42 3.028(8) . ?
Cs1 C9 3.906(11) . ?
Si1 O1 1.609(6) . ?
Si1 O2 1.623(8) . ?
Si1 O3 1.628(8) . ?
Si1 O4 1.635(7) . ?
Si2 O21 1.606(6) . ?
Si2 O22 1.618(7) . ?
Si2 O23 1.644(7) . ?
Si2 O24 1.629(7) . ?
Si3 O41 1.600(7) . ?
Si3 O42 1.654(6) . ?
Si3 O43 1.623(7) . ?
Si3 O44 1.624(7) . ?
Si4 O61 1.613(5) . ?
Si4 O62A 1.583(13) . ?
Si4 O62B 1.709(17) . ?
Si4 O63 1.589(8) . ?
Si4 O64A 1.688(15) . ?
Si4 O64B 1.493(17) . ?
Si5 N2 1.731(10) . ?
Si5 C81 1.865(12) . ?
Si5 C82 1.879(10) . ?
Si5 C83 1.877(11) . ?
Si6 N2 1.725(9) . ?
Si6 C84 1.890(12) . ?
Si6 C85 1.872(14) . ?
Si6 C86 1.873(13) . ?
Si7 N3 1.746(8) . ?
Si7 C87 1.845(15) . ?
Si7 C88 1.853(13) . ?
Si7 C89 1.873(12) . ?
Si8 N3 1.701(9) . ?
Si8 C90 1.882(12) . ?
Si8 C91 1.871(13) . ?
Si8 C92 1.871(10) . ?
O2 C1 1.428(14) . ?
O3 C5 1.453(14) . ?
O4 C9 1.443(11) . ?
O22 C21 1.448(12) . ?
O23 C25 1.448(13) . ?
O24 C29 1.418(12) . ?
O42 C41 1.438(12) . ?
O43 C45 1.449(12) . ?
O44 C49 1.449(12) . ?
O62A C61 1.49(2) . ?
O62B C61 1.47(2) . ?
O63 C65 1.432(13) . ?
O64A C69 1.395(19) . ?
O64B C69 1.53(2) . ?
N1 H1 0.8800 . ?
C1 C2 1.50(2) . ?
C1 C3 1.486(17) . ?
C1 C4 1.511(17) . ?
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(15) . ?
C5 C7 1.519(18) . ?
C5 C8 1.500(17) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.532(17) . ?
C9 C11 1.524(19) . ?
C9 C12 1.490(19) . ?
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 1.532(17) . ?
C21 C23 1.507(14) . ?
C21 C24 1.523(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 C26A 1.49(3) . ?
C25 C26B 1.49(3) . ?
C25 C27A 1.56(3) . ?
C25 C27B 1.48(3) . ?
C25 C28A 1.49(3) . ?
C25 C28B 1.56(3) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29 C30 1.513(16) . ?
C29 C31 1.506(16) . ?
C29 C32 1.516(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.500(16) . ?
C41 C43 1.510(17) . ?
C41 C44 1.535(18) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.518(16) . ?
C45 C47 1.512(16) . ?
C45 C48 1.527(16) . ?
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 1.528(17) . ?
C49 C51 1.496(16) . ?
C49 C52 1.522(16) . ?
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 1.453(19) . ?
C61 C63 1.51(2) . ?
C61 C64 1.517(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 1.527(19) . ?
C65 C67 1.547(16) . ?
C65 C68 1.480(19) . ?
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 1.503(19) . ?
C69 C71 1.47(2) . ?
C69 C72 1.481(19) . ?
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 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
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 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
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 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
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 0.9900 . ?
C92 H92B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
U2 U1 Cs1 174.760(14) . . ?
O1 U1 U2 124.32(17) . . ?
O1 U1 Cs1 60.74(17) . . ?
O1 U1 O41 90.6(2) . . ?
O21 U1 U2 118.74(14) . . ?
O21 U1 Cs1 59.79(14) . . ?
O21 U1 O1 97.2(2) . . ?
O21 U1 O41 94.0(2) . . ?
O41 U1 U2 124.35(16) . . ?
O41 U1 Cs1 52.09(16) . . ?
N1 U1 U2 30.4(2) . . ?
N1 U1 Cs1 145.4(2) . . ?
N1 U1 O1 136.8(3) . . ?
N1 U1 O21 125.2(3) . . ?
N1 U1 O41 94.1(3) . . ?
Si8 U2 U1 81.59(5) . . ?
O61 U2 U1 112.38(16) . . ?
O61 U2 Si8 108.10(19) . . ?
O61 U2 N1 99.5(3) . . ?
O61 U2 N2 115.7(3) . . ?
O61 U2 N3 97.1(3) . . ?
O61 U2 C92 118.4(3) . . ?
N1 U2 U1 29.9(2) . . ?
N1 U2 Si8 111.4(2) . . ?
N1 U2 N2 99.2(4) . . ?
N1 U2 N3 143.1(3) . . ?
N1 U2 C92 75.1(3) . . ?
N2 U2 U1 113.92(19) . . ?
N2 U2 Si8 120.5(3) . . ?
N2 U2 C92 125.8(3) . . ?
N3 U2 U1 113.23(19) . . ?
N3 U2 Si8 31.7(2) . . ?
N3 U2 N2 102.8(3) . . ?
N3 U2 C92 68.0(3) . . ?
C92 U2 U1 45.2(2) . . ?
C92 U2 Si8 36.4(2) . . ?
U1 Cs1 Si1 56.77(3) . . ?
Si2 Cs1 U1 59.44(4) . . ?
Si2 Cs1 Si1 95.50(6) . . ?
Si2 Cs1 Si3 97.83(6) . . ?
Si2 Cs1 C9 127.54(19) . . ?
Si3 Cs1 U1 58.05(4) . . ?
Si3 Cs1 Si1 90.56(6) . . ?
Si3 Cs1 C9 108.6(2) . . ?
O1 Cs1 U1 33.09(9) . . ?
O1 Cs1 Si1 23.69(9) . . ?
O1 Cs1 Si2 79.28(11) . . ?
O1 Cs1 Si3 75.93(12) . . ?
O1 Cs1 C9 65.15(17) . . ?
O4 Cs1 U1 79.21(11) . . ?
O4 Cs1 Si1 22.49(12) . . ?
O4 Cs1 Si2 111.45(14) . . ?
O4 Cs1 Si3 103.32(15) . . ?
O4 Cs1 O1 46.16(14) . . ?
O4 Cs1 O21 97.21(16) . . ?
O4 Cs1 O23 95.52(19) . . ?
O4 Cs1 O24 138.31(18) . . ?
O4 Cs1 O41 93.93(17) . . ?
O4 Cs1 C9 19.7(2) . . ?
O21 Cs1 U1 33.07(10) . . ?
O21 Cs1 Si1 76.68(11) . . ?
O21 Cs1 Si2 26.39(11) . . ?
O21 Cs1 Si3 79.72(12) . . ?
O21 Cs1 O1 56.25(13) . . ?
O21 Cs1 C9 116.59(19) . . ?
O23 Cs1 U1 75.27(11) . . ?
O23 Cs1 Si1 87.67(13) . . ?
O23 Cs1 Si2 27.35(12) . . ?
O23 Cs1 Si3 124.15(12) . . ?
O23 Cs1 O1 81.12(16) . . ?
O23 Cs1 O21 45.69(15) . . ?
O23 Cs1 O24 46.16(17) . . ?
O23 Cs1 C9 106.4(2) . . ?
O24 Cs1 U1 75.59(10) . . ?
O24 Cs1 Si1 121.71(11) . . ?
O24 Cs1 Si2 26.94(12) . . ?
O24 Cs1 Si3 90.81(13) . . ?
O24 Cs1 O1 102.72(14) . . ?
O24 Cs1 O21 46.48(14) . . ?
O24 Cs1 C9 152.5(2) . . ?
O41 Cs1 U1 33.55(11) . . ?
O41 Cs1 Si1 75.34(12) . . ?
O41 Cs1 Si2 80.35(11) . . ?
O41 Cs1 Si3 24.50(12) . . ?
O41 Cs1 O1 55.78(16) . . ?
O41 Cs1 O21 57.94(15) . . ?
O41 Cs1 O23 103.63(15) . . ?
O41 Cs1 O24 82.94(16) . . ?
O41 Cs1 C9 106.6(2) . . ?
O42 Cs1 U1 82.68(11) . . ?
O42 Cs1 Si1 102.45(14) . . ?
O42 Cs1 Si2 117.88(12) . . ?
O42 Cs1 Si3 25.05(11) . . ?
O42 Cs1 O1 94.89(17) . . ?
O42 Cs1 O4 106.5(2) . . ?
O42 Cs1 O21 103.86(16) . . ?
O42 Cs1 O23 145.21(16) . . ?
O42 Cs1 O24 102.61(17) . . ?
O42 Cs1 O41 49.36(16) . . ?
O42 Cs1 C9 103.0(2) . . ?
C9 Cs1 U1 97.86(16) . . ?
C9 Cs1 Si1 41.78(16) . . ?
O1 Si1 Cs1 60.1(2) . . ?
O1 Si1 O2 112.9(4) . . ?
O1 Si1 O3 113.3(4) . . ?
O1 Si1 O4 106.2(4) . . ?
O2 Si1 Cs1 124.9(3) . . ?
O2 Si1 O3 106.6(4) . . ?
O2 Si1 O4 105.9(4) . . ?
O3 Si1 Cs1 127.0(3) . . ?
O3 Si1 O4 111.8(4) . . ?
O4 Si1 Cs1 46.1(2) . . ?
O21 Si2 Cs1 71.9(2) . . ?
O21 Si2 O22 114.0(3) . . ?
O21 Si2 O23 106.0(3) . . ?
O21 Si2 O24 112.0(4) . . ?
O22 Si2 Cs1 174.1(3) . . ?
O22 Si2 O23 112.8(4) . . ?
O22 Si2 O24 107.3(3) . . ?
O23 Si2 Cs1 64.5(3) . . ?
O24 Si2 Cs1 69.1(2) . . ?
O24 Si2 O23 104.4(3) . . ?
O41 Si3 Cs1 54.5(2) . . ?
O41 Si3 O42 104.8(4) . . ?
O41 Si3 O43 114.3(3) . . ?
O41 Si3 O44 114.1(4) . . ?
O42 Si3 Cs1 50.8(3) . . ?
O43 Si3 Cs1 117.2(3) . . ?
O43 Si3 O42 105.6(4) . . ?
O43 Si3 O44 105.9(4) . . ?
O44 Si3 Cs1 136.2(3) . . ?
O44 Si3 O42 111.9(3) . . ?
O61 Si4 O62B 108.6(6) . . ?
O61 Si4 O64A 109.6(5) . . ?
O62A Si4 O61 116.6(5) . . ?
O62A Si4 O63 125.4(6) . . ?
O62A Si4 O64A 99.3(7) . . ?
O63 Si4 O61 106.8(4) . . ?
O63 Si4 O62B 91.9(7) . . ?
O63 Si4 O64A 95.6(7) . . ?
O64B Si4 O61 119.0(6) . . ?
O64B Si4 O62B 103.4(9) . . ?
O64B Si4 O63 122.6(8) . . ?
N2 Si5 C81 109.1(5) . . ?
N2 Si5 C82 113.1(6) . . ?
N2 Si5 C83 114.7(5) . . ?
C81 Si5 C82 108.5(5) . . ?
C81 Si5 C83 106.0(6) . . ?
C83 Si5 C82 105.1(6) . . ?
N2 Si6 C84 111.0(6) . . ?
N2 Si6 C85 111.2(5) . . ?
N2 Si6 C86 113.4(5) . . ?
C85 Si6 C84 105.1(6) . . ?
C85 Si6 C86 107.8(7) . . ?
C86 Si6 C84 107.9(7) . . ?
N3 Si7 C87 107.1(5) . . ?
N3 Si7 C88 113.2(5) . . ?
N3 Si7 C89 113.5(5) . . ?
C87 Si7 C88 110.6(6) . . ?
C87 Si7 C89 107.5(7) . . ?
C88 Si7 C89 104.8(6) . . ?
N3 Si8 U2 44.5(3) . . ?
N3 Si8 C90 115.4(5) . . ?
N3 Si8 C91 112.0(5) . . ?
N3 Si8 C92 102.4(5) . . ?
C90 Si8 U2 132.4(5) . . ?
C91 Si8 U2 119.4(4) . . ?
C91 Si8 C90 108.1(6) . . ?
C91 Si8 C92 108.8(5) . . ?
C92 Si8 U2 58.2(4) . . ?
C92 Si8 C90 109.8(5) . . ?
U1 O1 Cs1 86.2(2) . . ?
Si1 O1 U1 177.3(4) . . ?
Si1 O1 Cs1 96.2(3) . . ?
C1 O2 Si1 130.5(8) . . ?
C5 O3 Si1 135.7(6) . . ?
Si1 O4 Cs1 111.4(3) . . ?
C9 O4 Cs1 114.4(6) . . ?
C9 O4 Si1 132.0(7) . . ?
U1 O21 Cs1 87.14(17) . . ?
Si2 O21 U1 168.6(4) . . ?
Si2 O21 Cs1 81.7(2) . . ?
C21 O22 Si2 131.1(6) . . ?
Si2 O23 Cs1 88.1(3) . . ?
C25 O23 Cs1 116.3(6) . . ?
C25 O23 Si2 132.6(6) . . ?
Si2 O24 Cs1 84.0(2) . . ?
C29 O24 Cs1 131.8(6) . . ?
C29 O24 Si2 130.9(5) . . ?
U1 O41 Cs1 94.4(2) . . ?
Si3 O41 U1 164.5(4) . . ?
Si3 O41 Cs1 101.0(3) . . ?
Si3 O42 Cs1 104.1(3) . . ?
C41 O42 Cs1 123.6(6) . . ?
C41 O42 Si3 129.9(7) . . ?
C45 O43 Si3 132.4(7) . . ?
C49 O44 Si3 132.3(7) . . ?
Si4 O61 U2 166.3(4) . . ?
C61 O62A Si4 130.6(11) . . ?
C61 O62B Si4 123.2(13) . . ?
C65 O63 Si4 137.4(7) . . ?
C69 O64A Si4 130.5(13) . . ?
Si4 O64B C69 136.1(13) . . ?
U1 N1 U2 119.7(4) . . ?
U1 N1 H1 120.1 . . ?
U2 N1 H1 120.1 . . ?
Si5 N2 U2 118.5(4) . . ?
Si6 N2 U2 121.1(5) . . ?
Si6 N2 Si5 120.1(5) . . ?
Si7 N3 U2 128.2(5) . . ?
Si8 N3 U2 103.7(4) . . ?
Si8 N3 Si7 127.9(6) . . ?
O2 C1 C2 104.4(12) . . ?
O2 C1 C3 111.6(9) . . ?
O2 C1 C4 110.0(10) . . ?
C2 C1 C4 109.5(11) . . ?
C3 C1 C2 110.4(12) . . ?
C3 C1 C4 110.7(13) . . ?
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 112.7(10) . . ?
O3 C5 C7 103.6(10) . . ?
O3 C5 C8 108.6(9) . . ?
C6 C5 C7 109.9(10) . . ?
C6 C5 C8 112.1(11) . . ?
C8 C5 C7 109.5(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 . . ?
O4 C9 Cs1 45.9(5) . . ?
O4 C9 C10 110.6(9) . . ?
O4 C9 C11 107.0(10) . . ?
O4 C9 C12 109.2(10) . . ?
C10 C9 Cs1 153.5(7) . . ?
C11 C9 Cs1 74.4(7) . . ?
C11 C9 C10 109.1(11) . . ?
C12 C9 Cs1 91.9(7) . . ?
C12 C9 C10 110.3(11) . . ?
C12 C9 C11 110.7(12) . . ?
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 107.3(9) . . ?
O22 C21 C23 111.0(7) . . ?
O22 C21 C24 106.3(9) . . ?
C23 C21 C22 110.9(9) . . ?
C23 C21 C24 110.4(10) . . ?
C24 C21 C22 110.8(8) . . ?
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 C26A 105.9(13) . . ?
O23 C25 C26B 111.2(13) . . ?
O23 C25 C27A 113.9(11) . . ?
O23 C25 C27B 112.2(13) . . ?
O23 C25 C28A 109.1(14) . . ?
O23 C25 C28B 104.4(13) . . ?
C26A C25 C27A 106.7(18) . . ?
C26B C25 C28B 111.1(17) . . ?
C27B C25 C26B 110(2) . . ?
C27B C25 C28B 107.6(17) . . ?
C28A C25 C26A 111.5(16) . . ?
C28A C25 C27A 109.7(18) . . ?
C25 C26A H26A 109.5 . . ?
C25 C26A H26B 109.5 . . ?
C25 C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25 C26B H26D 109.5 . . ?
C25 C26B H26E 109.5 . . ?
C25 C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25 C27A H27A 109.5 . . ?
C25 C27A H27B 109.5 . . ?
C25 C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25 C27B H27D 109.5 . . ?
C25 C27B H27E 109.5 . . ?
C25 C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25 C28A H28A 109.5 . . ?
C25 C28A H28B 109.5 . . ?
C25 C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C25 C28B H28D 109.5 . . ?
C25 C28B H28E 109.5 . . ?
C25 C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
O24 C29 C30 109.9(10) . . ?
O24 C29 C31 106.1(7) . . ?
O24 C29 C32 110.8(8) . . ?
C30 C29 C32 111.1(8) . . ?
C31 C29 C30 109.7(10) . . ?
C31 C29 C32 109.1(11) . . ?
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(10) . . ?
O42 C41 C43 108.9(9) . . ?
O42 C41 C44 112.3(9) . . ?
C42 C41 C43 111.4(11) . . ?
C42 C41 C44 109.8(10) . . ?
C43 C41 C44 108.7(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 105.6(9) . . ?
O43 C45 C47 109.3(8) . . ?
O43 C45 C48 109.5(9) . . ?
C46 C45 C48 111.9(9) . . ?
C47 C45 C46 111.1(10) . . ?
C47 C45 C48 109.4(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 104.8(9) . . ?
O44 C49 C51 108.7(8) . . ?
O44 C49 C52 111.1(9) . . ?
C51 C49 C50 111.2(11) . . ?
C51 C49 C52 111.4(11) . . ?
C52 C49 C50 109.5(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 . . ?
O62A C61 C63 130.7(15) . . ?
O62A C61 C64 99.9(10) . . ?
O62B C61 C63 81.8(13) . . ?
O62B C61 C64 113.5(10) . . ?
C62 C61 O62A 93.6(13) . . ?
C62 C61 O62B 123.9(16) . . ?
C62 C61 C63 107.0(12) . . ?
C62 C61 C64 114.0(15) . . ?
C63 C61 C64 110.8(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 104.7(11) . . ?
O63 C65 C67 110.9(10) . . ?
O63 C65 C68 107.6(9) . . ?
C66 C65 C67 108.9(11) . . ?
C68 C65 C66 112.1(13) . . ?
C68 C65 C67 112.4(12) . . ?
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 . . ?
O64A C69 C70 113.0(12) . . ?
O64A C69 C71 87.8(15) . . ?
O64A C69 C72 117.3(12) . . ?
C70 C69 O64B 98.7(12) . . ?
C71 C69 O64B 130.0(17) . . ?
C71 C69 C70 111.5(12) . . ?
C71 C69 C72 106.8(14) . . ?
C72 C69 O64B 93.0(12) . . ?
C72 C69 C70 116.4(14) . . ?
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 . . ?
Si5 C81 H81A 109.5 . . ?
Si5 C81 H81B 109.5 . . ?
Si5 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Si5 C82 H82A 109.5 . . ?
Si5 C82 H82B 109.5 . . ?
Si5 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si5 C83 H83A 109.5 . . ?
Si5 C83 H83B 109.5 . . ?
Si5 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si6 C84 H84A 109.5 . . ?
Si6 C84 H84B 109.5 . . ?
Si6 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Si6 C85 H85A 109.5 . . ?
Si6 C85 H85B 109.5 . . ?
Si6 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si6 C86 H86A 109.5 . . ?
Si6 C86 H86B 109.5 . . ?
Si6 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si7 C87 H87A 109.5 . . ?
Si7 C87 H87B 109.5 . . ?
Si7 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si7 C88 H88A 109.5 . . ?
Si7 C88 H88B 109.5 . . ?
Si7 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si7 C89 H89A 109.5 . . ?
Si7 C89 H89B 109.5 . . ?
Si7 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si8 C90 H90A 109.5 . . ?
Si8 C90 H90B 109.5 . . ?
Si8 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si8 C91 H91A 109.5 . . ?
Si8 C91 H91B 109.5 . . ?
Si8 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
U2 C92 H92A 114.4 . . ?
U2 C92 H92B 114.4 . . ?
Si8 C92 U2 85.4(4) . . ?
Si8 C92 H92A 114.4 . . ?
Si8 C92 H92B 114.4 . . ?
H92A C92 H92B 111.5 . . ?

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 Si8 N3 Si7 -175.6(9) . . . . ?
Cs1 Si1 O2 C1 -152.3(8) . . . . ?
Cs1 Si1 O3 C5 17.9(9) . . . . ?
Cs1 Si1 O4 C9 -161.6(13) . . . . ?
Cs1 Si2 O21 U1 -12(2) . . . . ?
Cs1 Si2 O23 C25 125.0(10) . . . . ?
Cs1 Si2 O24 C29 142.6(10) . . . . ?
Cs1 Si3 O41 U1 -171.2(15) . . . . ?
Cs1 Si3 O42 C41 -162.4(10) . . . . ?
Cs1 Si3 O43 C45 -149.3(8) . . . . ?
Cs1 Si3 O44 C49 17.1(10) . . . . ?
Cs1 O4 C9 C10 165.3(8) . . . . ?
Cs1 O4 C9 C11 46.7(12) . . . . ?
Cs1 O4 C9 C12 -73.1(12) . . . . ?
Cs1 O23 C25 C26A -88.8(14) . . . . ?
Cs1 O23 C25 C26B -142.9(14) . . . . ?
Cs1 O23 C25 C27A 154.3(15) . . . . ?
Cs1 O23 C25 C27B 93.1(16) . . . . ?
Cs1 O23 C25 C28A 31.4(15) . . . . ?
Cs1 O23 C25 C28B -23.1(15) . . . . ?
Cs1 O24 C29 C30 -148.5(7) . . . . ?
Cs1 O24 C29 C31 -29.9(12) . . . . ?
Cs1 O24 C29 C32 88.4(9) . . . . ?
Cs1 O42 C41 C42 42.9(12) . . . . ?
Cs1 O42 C41 C43 -76.9(11) . . . . ?
Cs1 O42 C41 C44 162.7(7) . . . . ?
Si1 O2 C1 C2 158.8(8) . . . . ?
Si1 O2 C1 C3 39.6(15) . . . . ?
Si1 O2 C1 C4 -83.8(12) . . . . ?
Si1 O3 C5 C6 32.5(14) . . . . ?
Si1 O3 C5 C7 151.2(8) . . . . ?
Si1 O3 C5 C8 -92.4(11) . . . . ?
Si1 O4 C9 Cs1 161.2(13) . . . . ?
Si1 O4 C9 C10 -33.5(16) . . . . ?
Si1 O4 C9 C11 -152.2(10) . . . . ?
Si1 O4 C9 C12 88.0(14) . . . . ?
Si2 O22 C21 C22 -86.4(10) . . . . ?
Si2 O22 C21 C23 34.9(14) . . . . ?
Si2 O22 C21 C24 155.0(8) . . . . ?
Si2 O23 C25 C26A 157.3(13) . . . . ?
Si2 O23 C25 C26B 103.2(16) . . . . ?
Si2 O23 C25 C27A 40.4(19) . . . . ?
Si2 O23 C25 C27B -20.8(19) . . . . ?
Si2 O23 C25 C28A -82.6(15) . . . . ?
Si2 O23 C25 C28B -137.0(14) . . . . ?
Si2 O24 C29 C30 85.6(11) . . . . ?
Si2 O24 C29 C31 -155.8(8) . . . . ?
Si2 O24 C29 C32 -37.5(14) . . . . ?
Si3 O42 C41 C42 -157.7(9) . . . . ?
Si3 O42 C41 C43 82.5(12) . . . . ?
Si3 O42 C41 C44 -37.9(13) . . . . ?
Si3 O43 C45 C46 161.9(8) . . . . ?
Si3 O43 C45 C47 -78.6(11) . . . . ?
Si3 O43 C45 C48 41.3(13) . . . . ?
Si3 O44 C49 C50 -152.0(8) . . . . ?
Si3 O44 C49 C51 89.0(11) . . . . ?
Si3 O44 C49 C52 -33.9(13) . . . . ?
Si4 O62A C61 C62 -164.0(13) . . . . ?
Si4 O62A C61 C63 -47.9(19) . . . . ?
Si4 O62A C61 C64 80.9(15) . . . . ?
Si4 O62B C61 C62 88.6(16) . . . . ?
Si4 O62B C61 C63 -166.4(13) . . . . ?
Si4 O62B C61 C64 -57.2(19) . . . . ?
Si4 O63 C65 C66 -125.7(13) . . . . ?
Si4 O63 C65 C67 -8(2) . . . . ?
Si4 O63 C65 C68 114.9(14) . . . . ?
Si4 O64A C69 C70 51.0(17) . . . . ?
Si4 O64A C69 C71 163.5(11) . . . . ?
Si4 O64A C69 C72 -88.8(17) . . . . ?
Si4 O64B C69 C70 -81(2) . . . . ?
Si4 O64B C69 C71 47(3) . . . . ?
Si4 O64B C69 C72 161.9(18) . . . . ?
O1 Si1 O2 C1 -83.6(9) . . . . ?
O1 Si1 O3 C5 -51.4(9) . . . . ?
O1 Si1 O4 Cs1 3.2(5) . . . . ?
O1 Si1 O4 C9 -158.4(10) . . . . ?
O2 Si1 O1 Cs1 -118.2(3) . . . . ?
O2 Si1 O3 C5 -176.2(8) . . . . ?
O2 Si1 O4 Cs1 123.4(4) . . . . ?
O2 Si1 O4 C9 -38.2(12) . . . . ?
O3 Si1 O1 Cs1 120.5(3) . . . . ?
O3 Si1 O2 C1 41.4(9) . . . . ?
O3 Si1 O4 Cs1 -120.9(3) . . . . ?
O3 Si1 O4 C9 77.5(11) . . . . ?
O4 Si1 O1 Cs1 -2.6(4) . . . . ?
O4 Si1 O2 C1 160.6(8) . . . . ?
O4 Si1 O3 C5 68.6(9) . . . . ?
O21 Si2 O22 C21 39.0(10) . . . . ?
O21 Si2 O23 Cs1 60.4(3) . . . . ?
O21 Si2 O23 C25 -174.6(9) . . . . ?
O21 Si2 O24 Cs1 -59.2(3) . . . . ?
O21 Si2 O24 C29 83.4(9) . . . . ?
O22 Si2 O21 U1 168(2) . . . . ?
O22 Si2 O21 Cs1 179.7(3) . . . . ?
O22 Si2 O23 Cs1 -174.2(3) . . . . ?
O22 Si2 O23 C25 -49.3(10) . . . . ?
O22 Si2 O24 Cs1 175.0(3) . . . . ?
O22 Si2 O24 C29 -42.4(10) . . . . ?
O23 Si2 O21 U1 -68(2) . . . . ?
O23 Si2 O21 Cs1 -55.7(3) . . . . ?
O23 Si2 O22 C21 -81.9(9) . . . . ?
O23 Si2 O24 Cs1 55.0(3) . . . . ?
O23 Si2 O24 C29 -162.4(9) . . . . ?
O24 Si2 O21 U1 46(2) . . . . ?
O24 Si2 O21 Cs1 57.6(3) . . . . ?
O24 Si2 O22 C21 163.7(9) . . . . ?
O24 Si2 O23 Cs1 -58.0(3) . . . . ?
O24 Si2 O23 C25 67.0(10) . . . . ?
O41 Si3 O42 Cs1 -8.3(4) . . . . ?
O41 Si3 O42 C41 -170.8(8) . . . . ?
O41 Si3 O43 C45 -88.3(9) . . . . ?
O41 Si3 O44 C49 -46.0(9) . . . . ?
O42 Si3 O41 U1 -163.2(13) . . . . ?
O42 Si3 O41 Cs1 7.9(4) . . . . ?
O42 Si3 O43 C45 157.1(8) . . . . ?
O42 Si3 O44 C49 72.8(9) . . . . ?
O43 Si3 O41 U1 81.7(14) . . . . ?
O43 Si3 O41 Cs1 -107.1(3) . . . . ?
O43 Si3 O42 Cs1 112.7(3) . . . . ?
O43 Si3 O42 C41 -49.8(9) . . . . ?
O43 Si3 O44 C49 -172.6(8) . . . . ?
O44 Si3 O41 U1 -40.5(14) . . . . ?
O44 Si3 O41 Cs1 130.7(3) . . . . ?
O44 Si3 O42 Cs1 -132.5(3) . . . . ?
O44 Si3 O42 C41 65.1(9) . . . . ?
O44 Si3 O43 C45 38.2(9) . . . . ?
O61 Si4 O62A C61 -60.6(14) . . . . ?
O61 Si4 O62B C61 82.4(13) . . . . ?
O61 Si4 O63 C65 -175.2(13) . . . . ?
O61 Si4 O64A C69 -82.4(12) . . . . ?
O61 Si4 O64B C69 56(2) . . . . ?
O62A Si4 O61 U2 154.3(17) . . . . ?
O62A Si4 O63 C65 42.7(17) . . . . ?
O62A Si4 O64A C69 40.3(13) . . . . ?
O62B Si4 O61 U2 106.4(18) . . . . ?
O62B Si4 O63 C65 74.7(15) . . . . ?
O62B Si4 O64B C69 176.3(18) . . . . ?
O63 Si4 O61 U2 8.4(18) . . . . ?
O63 Si4 O62A C61 78.1(14) . . . . ?
O63 Si4 O62B C61 -169.1(13) . . . . ?
O63 Si4 O64A C69 167.5(11) . . . . ?
O63 Si4 O64B C69 -82.5(18) . . . . ?
O64A Si4 O61 U2 -94.0(18) . . . . ?
O64A Si4 O62A C61 -178.2(12) . . . . ?
O64A Si4 O63 C65 -62.8(14) . . . . ?
O64B Si4 O61 U2 -135.8(18) . . . . ?
O64B Si4 O62B C61 -44.9(15) . . . . ?
O64B Si4 O63 C65 -32.6(17) . . . . ?
N3 Si8 C92 U2 5.2(4) . . . . ?
C81 Si5 N2 U2 24.3(6) . . . . ?
C81 Si5 N2 Si6 -150.4(5) . . . . ?
C82 Si5 N2 U2 -96.5(6) . . . . ?
C82 Si5 N2 Si6 88.8(7) . . . . ?
C83 Si5 N2 U2 143.0(5) . . . . ?
C83 Si5 N2 Si6 -31.7(8) . . . . ?
C84 Si6 N2 U2 -105.2(7) . . . . ?
C84 Si6 N2 Si5 69.4(7) . . . . ?
C85 Si6 N2 U2 11.5(7) . . . . ?
C85 Si6 N2 Si5 -174.0(6) . . . . ?
C86 Si6 N2 U2 133.2(7) . . . . ?
C86 Si6 N2 Si5 -52.3(9) . . . . ?
C87 Si7 N3 U2 -5.4(8) . . . . ?
C87 Si7 N3 Si8 169.2(7) . . . . ?
C88 Si7 N3 U2 -127.6(6) . . . . ?
C88 Si7 N3 Si8 46.9(8) . . . . ?
C89 Si7 N3 U2 113.1(7) . . . . ?
C89 Si7 N3 Si8 -72.3(9) . . . . ?
C90 Si8 N3 U2 -125.6(5) . . . . ?
C90 Si8 N3 Si7 58.8(8) . . . . ?
C90 Si8 C92 U2 128.3(5) . . . . ?
C91 Si8 N3 U2 110.2(5) . . . . ?
C91 Si8 N3 Si7 -65.4(8) . . . . ?
C91 Si8 C92 U2 -113.6(5) . . . . ?
C92 Si8 N3 U2 -6.3(5) . . . . ?
C92 Si8 N3 Si7 178.1(6) . . . . ?

_olex2_date_sample_data_collection 2021-08-25
_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 2.338
_oxdiff_exptl_absorpt_empirical_full_min 0.487
####################################################################### 
# 
# 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_mk-538
_database_code_depnum_ccdc_archive 'CCDC 2141333'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne
Switzerland
;
_audit_update_record             
;
2022-01-11 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_audit_creation_date             2022-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H144 Cs2 N3 O16 Si8 U2, 0.5[C6H14]'
_chemical_formula_sum            'C60 H144 Cs2 N3 O16 Si8 U2'
_chemical_formula_weight         2130.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H144 Cs2 N3 O16 Si8 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'
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                   13.7070(2)
_cell_length_b                   13.7678(2)
_cell_length_c                   29.7454(4)
_cell_angle_alpha                94.2273(11)
_cell_angle_beta                 97.0402(12)
_cell_angle_gamma                117.4870(16)
_cell_volume                     4887.77(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26692
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      74.9390
_cell_measurement_theta_min      3.0000
_shelx_estimated_absorpt_T_max   0.736
_shelx_estimated_absorpt_T_min   0.111
_exptl_absorpt_coefficient_mu    16.311
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.117
_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
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2118
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0078
0 0 1 0.0078
-1 2 0 0.0602
0 -1 0 0.0478
0 1 0 0.0612
-1 0 0 0.1186
1 0 0 0.1108
1 -2 0 0.0579
-1 1 0 0.0839

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
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
-0.0004 -0.0001 -1.0001 -0.0511 0.0084 0.0103
0.0004 0.0001 1.0001 0.0511 -0.0084 -0.0103
-0.9991 1.9992 -0.0018 0.0396 0.2141 -0.0544
-0.0006 -0.9995 0.0013 -0.0163 -0.0897 0.0891
0.0006 0.9995 -0.0013 0.0163 0.0897 -0.0891
-1.0004 0.0002 0.0007 0.0069 0.0347 0.1238
1.0004 -0.0002 -0.0007 -0.0069 -0.0347 -0.1238
0.9991 -1.9992 0.0018 -0.0396 -0.2141 0.0544
-0.9998 0.9997 -0.0005 0.0232 0.1244 0.0347

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            66515
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.326
_diffrn_reflns_theta_min         3.027
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     75.00 119.00   0.50    1.00    --   73.64  30.00 -30.00   88
  2  ω     84.00 109.00   0.50    0.50    --   59.87  30.00-150.00   50
  3  ω     87.00 115.00   0.50    1.00    --   73.64  30.00-120.00   56
  4  ω     83.00 127.00   0.50    1.00    --   81.22  30.00 -90.00   88
  5  ω     39.00 119.00   0.50    1.00    --   71.88  15.00  30.00  160
  6  ω     83.00 130.00   0.50    1.00    --   81.22  30.00  30.00   94
  7  ω     79.00 122.00   0.50    1.00    --   73.64  30.00 120.00   86
  8  ω     64.00 109.00   0.50    0.50    --   59.87  30.00 150.00   90
  9  ω     11.00  37.00   0.50    0.50    --   59.87 -30.00-120.00   52
 10  ω     11.00  37.00   0.50    0.50    --   59.87 -30.00-180.00   52
 11  ω     12.00  37.00   0.50    0.50    --   59.87 -30.00-150.00   50
 12  ω     11.00  37.00   0.50    0.50    --   59.87 -30.00 -90.00   52
 13  ω     11.00  37.00   0.50    0.50    --   59.87 -30.00 -60.00   52
 14  ω     11.00  36.00   0.50    0.50    --   59.87 -30.00   0.00   50
 15  ω     45.00  79.00   0.50    1.00    --   81.22 -95.00 -60.00   68
 16  ω     77.00 112.00   0.50    1.00    --   81.22-125.00-120.00   70
 17  ω     87.00 112.00   0.50    1.00    --   81.22-125.00-180.00   50
 18  ω     35.00  60.00   0.50    1.00    --   81.22-125.00-180.00   50
 19  ω     35.00  74.00   0.50    1.00    --   81.22-125.00-120.00   78
 20  ω     72.00 105.00   0.50    1.00    --   81.22-112.00 -55.00   66
 21  ω     39.00  64.00   0.50    1.00    --   73.64-112.00 -55.00   50
 22  ω     48.00  89.00   0.50    1.00    --   81.22 -95.00-150.00   82
 23  ω     30.00  55.00   0.50    0.50    --   59.87-112.00 -55.00   50
 24  ω     29.00  62.00   0.50    1.00    --   71.88-112.00 -55.00   66
 25  ω     33.00  82.00   0.50    1.00    --   71.88 -95.00   0.00   98
 26  ω     36.00 112.00   0.50    1.00    --   81.22-125.00  60.00  152
 27  ω     86.00 111.00   0.50    1.00    --   81.22-125.00  90.00   50
 28  ω     42.00  78.00   0.50    1.00    --   81.22 -95.00 120.00   72
 29  ω     37.00  83.00   0.50    1.00    --   73.64 -95.00  60.00   92
 30  ω     34.00  83.00   0.50    1.00    --   71.88 -95.00-120.00   98
 31  ω     36.00  71.00   0.50    1.00    --   73.64 -95.00-180.00   70
 32  ω    -62.00 -29.00   0.50    0.50    --  -71.26 112.00  37.00   66
 33  ω    -45.00 -18.00   0.50    0.50    --  -62.28 112.00  37.00   54
 34  ω   -100.00 -33.00   0.50    1.00    --  -76.11 125.00  90.00  134
 35  ω    -89.00 -64.00   0.50    1.00    --  -76.11 112.00  37.00   50
 36  ω   -107.00 -39.00   0.50    1.00    --  -76.11 125.00 -90.00  136
 37  ω   -116.00 -38.00   0.50    0.50    --  -71.26 -15.00 120.00  156
 38  ω   -115.00 -81.00   0.50    1.00    --  -76.11 -30.00  90.00   68
 39  ω   -121.00 -95.00   0.50    0.50    --  -71.26 -30.00  30.00   52
 40  ω   -111.00 -83.00   0.50    1.00    --  -76.11 -30.00   0.00   56
 41  ω   -112.00 -78.00   0.50    1.00    --  -76.11 -30.00-150.00   68
 42  ω   -111.00 -75.00   0.50    1.00    --  -76.11-125.00 -60.00   72
 43  ω   -121.00 -85.00   0.50    1.00    --  -76.11-125.00  30.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0068655000
_diffrn_orient_matrix_UB_12      0.0164041000
_diffrn_orient_matrix_UB_13      0.0510892000
_diffrn_orient_matrix_UB_21      -0.0346308000
_diffrn_orient_matrix_UB_22      0.0897843000
_diffrn_orient_matrix_UB_23      -0.0083674000
_diffrn_orient_matrix_UB_31      -0.1237909000
_diffrn_orient_matrix_UB_32      -0.0890833000
_diffrn_orient_matrix_UB_33      -0.0102043000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15463
_reflns_number_total             19075
_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 1.171.41.121a (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 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         1.934
_refine_diff_density_min         -2.385
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         19075
_refine_ls_number_restraints     1521
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.069
_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)+(0.0537P)²+11.0070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1116
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
3. 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
4.a 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), 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), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,
 H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C),
 C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C)
;
_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 0.25011(2) 0.19329(2) 0.67551(2) 0.02238(6) Uani 1 1 d . . . . .
U2 U 0.34539(2) 0.30792(2) 0.81453(2) 0.02162(6) Uani 1 1 d . . . . .
Cs1 Cs 0.53305(4) 0.21790(4) 0.76141(2) 0.03352(11) Uani 1 1 d . . . . .
Cs2 Cs 0.50903(4) 0.47129(3) 0.69377(2) 0.03144(10) Uani 1 1 d . . . . .
Si1 Si 0.50535(17) 0.20973(17) 0.63028(6) 0.0312(4) Uani 1 1 d . U . . .
Si2 Si 0.24180(17) 0.43137(16) 0.61934(6) 0.0294(4) Uani 1 1 d . U . . .
Si3 Si 0.63980(16) 0.54501(15) 0.82027(6) 0.0271(4) Uani 1 1 d . U . . .
Si4 Si 0.43521(18) 0.11480(16) 0.86980(7) 0.0320(4) Uani 1 1 d . U . . .
Si5 Si 0.1135(2) -0.09230(18) 0.67669(9) 0.0510(6) Uani 1 1 d . U . . .
Si6 Si -0.03697(19) 0.0003(2) 0.64161(9) 0.0502(6) Uani 1 1 d . U . . .
Si7 Si 0.21867(17) 0.43781(16) 0.87497(7) 0.0313(4) Uani 1 1 d . U . . .
Si8 Si 0.07200(17) 0.19856(18) 0.83388(8) 0.0372(5) Uani 1 1 d . U . . .
O1 O 0.4159(4) 0.2149(4) 0.65835(16) 0.0310(10) Uani 1 1 d . U . . .
O2 O 0.5779(5) 0.1618(5) 0.65945(19) 0.0436(11) Uani 1 1 d . U . . .
O3 O 0.5931(4) 0.3392(4) 0.62750(17) 0.0372(11) Uani 1 1 d . U . . .
O4 O 0.4535(4) 0.1350(5) 0.58036(18) 0.0449(12) Uani 1 1 d . U . . .
O21 O 0.2482(4) 0.3349(4) 0.64398(16) 0.0307(10) Uani 1 1 d . U . . .
O22 O 0.3722(4) 0.5240(4) 0.61982(17) 0.0358(11) Uani 1 1 d . U . . .
O23 O 0.1825(4) 0.3982(5) 0.56605(18) 0.0430(12) Uani 1 1 d . U . . .
O24 O 0.1771(5) 0.4877(4) 0.64436(18) 0.0416(11) Uani 1 1 d . U . . .
O41 O 0.5163(4) 0.4533(4) 0.82081(17) 0.0346(11) Uani 1 1 d . U . . .
O42 O 0.7007(4) 0.4781(4) 0.79763(17) 0.0315(10) Uani 1 1 d . U . . .
O43 O 0.6458(4) 0.6343(4) 0.78559(17) 0.0323(10) Uani 1 1 d . U . . .
O44 O 0.7095(4) 0.6195(4) 0.86890(17) 0.0402(11) Uani 1 1 d . U . . .
O61 O 0.3896(4) 0.1853(4) 0.84285(18) 0.0368(11) Uani 1 1 d . U . . .
O62 O 0.3860(6) -0.0117(5) 0.8458(2) 0.0728(17) Uani 1 1 d . U . . .
O63 O 0.4207(6) 0.1082(5) 0.9224(2) 0.0588(13) Uani 1 1 d . U . . .
O64 O 0.5645(5) 0.1677(6) 0.8636(2) 0.0622(14) Uani 1 1 d . U . . .
N1 N 0.3188(5) 0.2632(5) 0.7453(2) 0.0325(13) Uani 1 1 d . . . . .
N2 N 0.0885(5) 0.0143(5) 0.6637(2) 0.0418(13) Uani 1 1 d . U . . .
N3 N 0.1969(5) 0.3194(5) 0.8445(2) 0.0340(12) Uani 1 1 d . U . . .
C1 C 0.5955(9) 0.0653(8) 0.6536(3) 0.0583(17) Uani 1 1 d . U . . .
C2 C 0.4918(11) -0.0352(9) 0.6553(5) 0.093(3) Uani 1 1 d . U . . .
H2A H 0.463808 -0.025703 0.683212 0.139 Uiso 1 1 calc R U . . .
H2B H 0.506521 -0.098435 0.655534 0.139 Uiso 1 1 calc R U . . .
H2C H 0.435751 -0.048744 0.628433 0.139 Uiso 1 1 calc R U . . .
C3 C 0.6875(10) 0.0875(9) 0.6944(4) 0.074(3) Uani 1 1 d . U . . .
H3A H 0.662033 0.095913 0.723068 0.111 Uiso 1 1 calc R U . . .
H3B H 0.755331 0.155566 0.692518 0.111 Uiso 1 1 calc R U . . .
H3C H 0.703836 0.025262 0.693479 0.111 Uiso 1 1 calc R U . . .
C4 C 0.6367(9) 0.0561(9) 0.6102(3) 0.063(2) Uani 1 1 d . U . . .
H4A H 0.578963 0.042679 0.584035 0.095 Uiso 1 1 calc R U . . .
H4B H 0.653963 -0.005567 0.608890 0.095 Uiso 1 1 calc R U . . .
H4C H 0.704344 0.125070 0.609221 0.095 Uiso 1 1 calc R U . . .
C5 C 0.6933(7) 0.3891(8) 0.6071(3) 0.0457(16) Uani 1 1 d . U . . .
C6 C 0.7901(7) 0.3848(9) 0.6368(3) 0.059(2) Uani 1 1 d . U . . .
H6A H 0.810014 0.431840 0.666305 0.088 Uiso 1 1 calc R U . . .
H6B H 0.854771 0.411345 0.621209 0.088 Uiso 1 1 calc R U . . .
H6C H 0.767531 0.308304 0.641834 0.088 Uiso 1 1 calc R U . . .
C7 C 0.6732(7) 0.3303(9) 0.5587(3) 0.057(2) Uani 1 1 d . U . . .
H7A H 0.653534 0.252568 0.559825 0.085 Uiso 1 1 calc R U . . .
H7B H 0.741216 0.366238 0.545543 0.085 Uiso 1 1 calc R U . . .
H7C H 0.611877 0.334372 0.539728 0.085 Uiso 1 1 calc R U . . .
C8 C 0.7181(8) 0.5085(8) 0.6062(3) 0.061(2) Uani 1 1 d . U . . .
H8A H 0.723100 0.542690 0.637041 0.092 Uiso 1 1 calc R U . . .
H8B H 0.657921 0.510245 0.585283 0.092 Uiso 1 1 calc R U . . .
H8C H 0.789087 0.549600 0.595560 0.092 Uiso 1 1 calc R U . . .
C9 C 0.3645(8) 0.1188(9) 0.5450(3) 0.0581(18) Uani 1 1 d . U . . .
C10 C 0.3915(9) 0.0891(11) 0.5000(3) 0.082(3) Uani 1 1 d . U . . .
H10A H 0.462973 0.148953 0.495505 0.123 Uiso 1 1 calc R U . . .
H10B H 0.332353 0.078584 0.474954 0.123 Uiso 1 1 calc R U . . .
H10C H 0.396583 0.020474 0.500326 0.123 Uiso 1 1 calc R U . . .
C11 C 0.3553(8) 0.2247(10) 0.5424(3) 0.069(2) Uani 1 1 d . U . . .
H11A H 0.331093 0.242639 0.570092 0.103 Uiso 1 1 calc R U . . .
H11B H 0.300563 0.213823 0.515430 0.103 Uiso 1 1 calc R U . . .
H11C H 0.428264 0.285711 0.540110 0.103 Uiso 1 1 calc R U . . .
C12 C 0.2580(9) 0.0300(10) 0.5547(4) 0.090(3) Uani 1 1 d . U . . .
H12A H 0.263192 -0.038441 0.555688 0.135 Uiso 1 1 calc R U . . .
H12B H 0.196165 0.017371 0.530563 0.135 Uiso 1 1 calc R U . . .
H12C H 0.244442 0.052724 0.584330 0.135 Uiso 1 1 calc R U . . .
C13 C 0.7532(10) 0.2484(9) 0.8893(4) 0.083(3) Uani 1 1 d . U . . .
H13A H 0.819568 0.239148 0.888073 0.124 Uiso 1 1 calc R U . . .
H13B H 0.755876 0.278585 0.920613 0.124 Uiso 1 1 calc R U . . .
H13C H 0.751310 0.299393 0.868350 0.124 Uiso 1 1 calc R U . . .
C14 C 0.6671(9) 0.0802(9) 0.8340(4) 0.076(3) Uani 1 1 d . U . . .
H14A H 0.691581 0.130353 0.811234 0.113 Uiso 1 1 calc R U . . .
H14B H 0.596147 0.014665 0.820719 0.113 Uiso 1 1 calc R U . . .
H14C H 0.723712 0.057582 0.843443 0.113 Uiso 1 1 calc R U . . .
C21 C 0.4197(7) 0.6055(7) 0.5894(3) 0.0455(16) Uani 1 1 d . U . . .
C22 C 0.5327(7) 0.6886(7) 0.6158(3) 0.051(2) Uani 1 1 d . U . . .
H22A H 0.578191 0.651871 0.622525 0.077 Uiso 1 1 calc R U . . .
H22B H 0.523838 0.720618 0.644595 0.077 Uiso 1 1 calc R U . . .
H22C H 0.569597 0.747462 0.597601 0.077 Uiso 1 1 calc R U . . .
C23 C 0.4277(8) 0.5478(8) 0.5458(3) 0.061(2) Uani 1 1 d . U . . .
H23A H 0.463098 0.602381 0.525624 0.091 Uiso 1 1 calc R U . . .
H23B H 0.352552 0.492754 0.530153 0.091 Uiso 1 1 calc R U . . .
H23C H 0.472572 0.510739 0.553234 0.091 Uiso 1 1 calc R U . . .
C24 C 0.3478(8) 0.6604(7) 0.5789(3) 0.057(2) Uani 1 1 d . U . . .
H24A H 0.336190 0.689670 0.607683 0.086 Uiso 1 1 calc R U . . .
H24B H 0.275418 0.605958 0.560772 0.086 Uiso 1 1 calc R U . . .
H24C H 0.385167 0.721131 0.561610 0.086 Uiso 1 1 calc R U . . .
C25 C 0.0750(8) 0.3406(8) 0.5382(3) 0.0555(18) Uani 1 1 d . U . . .
C26 C 0.0863(10) 0.3847(11) 0.4938(4) 0.093(4) Uani 1 1 d . U . . .
H26A H 0.099206 0.461247 0.498386 0.140 Uiso 1 1 calc R U . . .
H26B H 0.017581 0.339191 0.471537 0.140 Uiso 1 1 calc R U . . .
H26C H 0.149513 0.382791 0.482383 0.140 Uiso 1 1 calc R U . . .
C27 C -0.0113(9) 0.3494(11) 0.5620(4) 0.087(3) Uani 1 1 d . U . . .
H27A H -0.007943 0.325079 0.592035 0.130 Uiso 1 1 calc R U . . .
H27B H -0.085624 0.302335 0.543549 0.130 Uiso 1 1 calc R U . . .
H27C H 0.003243 0.426450 0.566018 0.130 Uiso 1 1 calc R U . . .
C28 C 0.0466(10) 0.2195(9) 0.5302(4) 0.085(3) Uani 1 1 d . U . . .
H28A H 0.101825 0.211884 0.514357 0.128 Uiso 1 1 calc R U . . .
H28B H -0.027935 0.176172 0.511406 0.128 Uiso 1 1 calc R U . . .
H28C H 0.047567 0.192397 0.559721 0.128 Uiso 1 1 calc R U . . .
C29 C 0.1831(8) 0.5246(8) 0.6911(3) 0.0513(17) Uani 1 1 d . U . . .
C30 C 0.1275(10) 0.5980(10) 0.6910(4) 0.085(3) Uani 1 1 d . U . . .
H30A H 0.169984 0.662950 0.676521 0.128 Uiso 1 1 calc R U . . .
H30B H 0.125786 0.622112 0.722561 0.128 Uiso 1 1 calc R U . . .
H30C H 0.051018 0.556310 0.673780 0.128 Uiso 1 1 calc R U . . .
C31 C 0.1068(10) 0.4273(10) 0.7126(4) 0.086(3) Uani 1 1 d . U . . .
H31A H 0.030881 0.392970 0.694845 0.129 Uiso 1 1 calc R U . . .
H31B H 0.106185 0.453278 0.744111 0.129 Uiso 1 1 calc R U . . .
H31C H 0.134067 0.372888 0.712859 0.129 Uiso 1 1 calc R U . . .
C32 C 0.2941(9) 0.5778(11) 0.7174(4) 0.095(4) Uani 1 1 d . U . . .
H32A H 0.331637 0.534041 0.710728 0.143 Uiso 1 1 calc R U . . .
H32B H 0.290257 0.583586 0.750104 0.143 Uiso 1 1 calc R U . . .
H32C H 0.336178 0.652021 0.709355 0.143 Uiso 1 1 calc R U . . .
C41 C 0.8113(6) 0.5198(7) 0.7858(3) 0.0402(15) Uani 1 1 d . U . . .
C42 C 0.8278(8) 0.4203(7) 0.7760(3) 0.053(2) Uani 1 1 d . U . . .
H42A H 0.772958 0.370904 0.749306 0.079 Uiso 1 1 calc R U . . .
H42B H 0.817708 0.380988 0.802621 0.079 Uiso 1 1 calc R U . . .
H42C H 0.903394 0.444211 0.769684 0.079 Uiso 1 1 calc R U . . .
C43 C 0.9004(7) 0.6030(9) 0.8240(4) 0.077(3) Uani 1 1 d . U . . .
H43A H 0.887868 0.667084 0.829547 0.116 Uiso 1 1 calc R U . . .
H43B H 0.973997 0.627144 0.815369 0.116 Uiso 1 1 calc R U . . .
H43C H 0.897357 0.568917 0.851942 0.116 Uiso 1 1 calc R U . . .
C44 C 0.8110(8) 0.5689(8) 0.7406(3) 0.057(2) Uani 1 1 d . U . . .
H44A H 0.753379 0.511707 0.716558 0.086 Uiso 1 1 calc R U . . .
H44B H 0.884291 0.594859 0.731480 0.086 Uiso 1 1 calc R U . . .
H44C H 0.795222 0.631073 0.745245 0.086 Uiso 1 1 calc R U . . .
C45 C 0.6628(7) 0.7466(6) 0.7932(3) 0.0400(15) Uani 1 1 d . U . . .
C46 C 0.5878(8) 0.7549(7) 0.8253(3) 0.054(2) Uani 1 1 d . U . . .
H46A H 0.510404 0.697899 0.813789 0.081 Uiso 1 1 calc R U . . .
H46B H 0.592265 0.828239 0.826741 0.081 Uiso 1 1 calc R U . . .
H46C H 0.612281 0.743951 0.855952 0.081 Uiso 1 1 calc R U . . .
C47 C 0.7863(7) 0.8253(6) 0.8127(3) 0.056(2) Uani 1 1 d . U . . .
H47A H 0.807120 0.804920 0.841867 0.084 Uiso 1 1 calc R U . . .
H47B H 0.798284 0.901479 0.817822 0.084 Uiso 1 1 calc R U . . .
H47C H 0.832515 0.819975 0.791012 0.084 Uiso 1 1 calc R U . . .
C48 C 0.6310(8) 0.7719(6) 0.7467(3) 0.050(2) Uani 1 1 d . U . . .
H48A H 0.550360 0.726714 0.736110 0.076 Uiso 1 1 calc R U . . .
H48B H 0.671106 0.755066 0.724896 0.076 Uiso 1 1 calc R U . . .
H48C H 0.651111 0.850525 0.749072 0.076 Uiso 1 1 calc R U . . .
C49 C 0.7133(8) 0.6000(7) 0.9156(3) 0.0478(16) Uani 1 1 d . U . . .
C50 C 0.6065(8) 0.5810(8) 0.9316(3) 0.061(2) Uani 1 1 d . U . . .
H50A H 0.615677 0.581658 0.964797 0.091 Uiso 1 1 calc R U . . .
H50B H 0.545484 0.509239 0.916326 0.091 Uiso 1 1 calc R U . . .
H50C H 0.588989 0.639936 0.923929 0.091 Uiso 1 1 calc R U . . .
C51 C 0.7339(8) 0.5028(8) 0.9204(3) 0.058(2) Uani 1 1 d . U . . .
H51A H 0.732728 0.487492 0.952049 0.088 Uiso 1 1 calc R U . . .
H51B H 0.807030 0.519827 0.912635 0.088 Uiso 1 1 calc R U . . .
H51C H 0.675500 0.437720 0.899648 0.088 Uiso 1 1 calc R U . . .
C52 C 0.8130(9) 0.7060(9) 0.9424(3) 0.077(3) Uani 1 1 d . U . . .
H52A H 0.798472 0.768762 0.939457 0.116 Uiso 1 1 calc R U . . .
H52B H 0.880486 0.719258 0.930132 0.116 Uiso 1 1 calc R U . . .
H52C H 0.823637 0.697580 0.974821 0.116 Uiso 1 1 calc R U . . .
C61 C 0.2964(10) -0.1162(8) 0.8515(4) 0.073(2) Uani 1 1 d . U . . .
C62 C 0.2838(11) -0.1928(9) 0.8112(4) 0.089(3) Uani 1 1 d . U . . .
H62A H 0.229500 -0.268388 0.814238 0.134 Uiso 1 1 calc R U . . .
H62B H 0.356062 -0.189371 0.809199 0.134 Uiso 1 1 calc R U . . .
H62C H 0.257331 -0.171404 0.783478 0.134 Uiso 1 1 calc R U . . .
C63 C 0.1921(10) -0.1130(9) 0.8528(5) 0.092(3) Uani 1 1 d . U . . .
H63A H 0.203939 -0.055112 0.877304 0.138 Uiso 1 1 calc R U . . .
H63B H 0.135258 -0.184854 0.858508 0.138 Uiso 1 1 calc R U . . .
H63C H 0.166894 -0.096951 0.823330 0.138 Uiso 1 1 calc R U . . .
C64 C 0.3333(10) -0.1515(9) 0.8955(4) 0.085(3) Uani 1 1 d . U . . .
H64A H 0.339440 -0.101467 0.922164 0.127 Uiso 1 1 calc R U . . .
H64B H 0.406033 -0.148232 0.894734 0.127 Uiso 1 1 calc R U . . .
H64C H 0.277994 -0.227373 0.897658 0.127 Uiso 1 1 calc R U . . .
C65 C 0.4162(10) 0.1779(8) 0.9585(3) 0.0603(18) Uani 1 1 d . U . . .
C66 C 0.3007(10) 0.1702(9) 0.9488(4) 0.078(3) Uani 1 1 d . U . . .
H66A H 0.286650 0.201884 0.976253 0.116 Uiso 1 1 calc R U . . .
H66B H 0.243847 0.092419 0.940121 0.116 Uiso 1 1 calc R U . . .
H66C H 0.297540 0.211412 0.923609 0.116 Uiso 1 1 calc R U . . .
C67 C 0.4272(12) 0.1277(11) 1.0012(4) 0.097(3) Uani 1 1 d . U . . .
H67A H 0.461019 0.079911 0.995764 0.145 Uiso 1 1 calc R U . . .
H67B H 0.352991 0.083867 1.008893 0.145 Uiso 1 1 calc R U . . .
H67C H 0.474524 0.186992 1.026706 0.145 Uiso 1 1 calc R U . . .
C68 C 0.5049(12) 0.2942(10) 0.9638(5) 0.101(4) Uani 1 1 d . U . . .
H68A H 0.493760 0.338655 0.987953 0.152 Uiso 1 1 calc R U . . .
H68B H 0.501578 0.323126 0.934893 0.152 Uiso 1 1 calc R U . . .
H68C H 0.578044 0.297872 0.972234 0.152 Uiso 1 1 calc R U . . .
C69 C 0.6514(9) 0.1395(9) 0.8756(4) 0.0642(18) Uani 1 1 d . U . . .
C70 C 0.6350(10) 0.0717(11) 0.9148(4) 0.092(3) Uani 1 1 d . U . . .
H70A H 0.683240 0.036793 0.915178 0.139 Uiso 1 1 calc R U . . .
H70B H 0.556773 0.014396 0.910593 0.139 Uiso 1 1 calc R U . . .
H70C H 0.654549 0.120309 0.943888 0.139 Uiso 1 1 calc R U . . .
C71 C 0.2639(8) -0.0313(8) 0.7055(4) 0.064(2) Uani 1 1 d . U . . .
H71A H 0.312532 0.015864 0.685834 0.097 Uiso 1 1 calc R U . . .
H71B H 0.281869 -0.091124 0.710743 0.097 Uiso 1 1 calc R U . . .
H71C H 0.275434 0.013050 0.734887 0.097 Uiso 1 1 calc R U . . .
C72 C 0.0865(11) -0.1936(9) 0.6242(4) 0.089(3) Uani 1 1 d . U . . .
H72A H 0.024900 -0.198514 0.601917 0.133 Uiso 1 1 calc R U . . .
H72B H 0.066670 -0.266727 0.633033 0.133 Uiso 1 1 calc R U . . .
H72C H 0.154011 -0.168030 0.610448 0.133 Uiso 1 1 calc R U . . .
C73 C 0.0305(8) -0.1760(7) 0.7176(4) 0.063(3) Uani 1 1 d . U . . .
H73A H 0.041929 -0.127369 0.745718 0.095 Uiso 1 1 calc R U . . .
H73B H 0.054731 -0.230667 0.724994 0.095 Uiso 1 1 calc R U . . .
H73C H -0.048874 -0.214329 0.703801 0.095 Uiso 1 1 calc R U . . .
C74 C -0.0344(7) 0.1369(8) 0.6533(4) 0.062(2) Uani 1 1 d . U . . .
H74A H -0.019613 0.160058 0.686488 0.093 Uiso 1 1 calc R U . . .
H74B H -0.106849 0.129919 0.640071 0.093 Uiso 1 1 calc R U . . .
H74C H 0.024519 0.192336 0.639573 0.093 Uiso 1 1 calc R U . . .
C75 C -0.0788(9) -0.0502(10) 0.5787(4) 0.089(4) Uani 1 1 d . U . . .
H75A H -0.016871 -0.006558 0.563202 0.134 Uiso 1 1 calc R U . . .
H75B H -0.144215 -0.042165 0.566747 0.134 Uiso 1 1 calc R U . . .
H75C H -0.097402 -0.128329 0.573132 0.134 Uiso 1 1 calc R U . . .
C76 C -0.1552(8) -0.0982(9) 0.6672(4) 0.076(3) Uani 1 1 d . U . . .
H76A H -0.157168 -0.170453 0.664612 0.113 Uiso 1 1 calc R U . . .
H76B H -0.225688 -0.106119 0.650864 0.113 Uiso 1 1 calc R U . . .
H76C H -0.145030 -0.069806 0.699563 0.113 Uiso 1 1 calc R U . . .
C77 C 0.3387(7) 0.5562(6) 0.8579(3) 0.0469(19) Uani 1 1 d . U . . .
H77A H 0.404149 0.544045 0.861773 0.070 Uiso 1 1 calc R U . . .
H77B H 0.355988 0.624921 0.877105 0.070 Uiso 1 1 calc R U . . .
H77C H 0.319216 0.561727 0.825678 0.070 Uiso 1 1 calc R U . . .
C78 C 0.2542(8) 0.4415(8) 0.9380(3) 0.050(2) Uani 1 1 d . U . . .
H78A H 0.189054 0.386047 0.948752 0.075 Uiso 1 1 calc R U . . .
H78B H 0.275535 0.515229 0.953898 0.075 Uiso 1 1 calc R U . . .
H78C H 0.316601 0.425320 0.944300 0.075 Uiso 1 1 calc R U . . .
C79 C 0.0994(7) 0.4697(7) 0.8653(3) 0.050(2) Uani 1 1 d . U . . .
H79A H 0.073915 0.461476 0.832285 0.075 Uiso 1 1 calc R U . . .
H79B H 0.124162 0.545805 0.879254 0.075 Uiso 1 1 calc R U . . .
H79C H 0.037883 0.418339 0.879162 0.075 Uiso 1 1 calc R U . . .
C80 C 0.0951(7) 0.0852(7) 0.8074(4) 0.052(2) Uani 1 1 d . U . . .
H80A H 0.123086 0.104170 0.778801 0.078 Uiso 1 1 calc R U . . .
H80B H 0.024363 0.015946 0.800973 0.078 Uiso 1 1 calc R U . . .
H80C H 0.149935 0.076136 0.828608 0.078 Uiso 1 1 calc R U . . .
C81 C -0.0401(7) 0.2058(8) 0.7935(3) 0.053(2) Uani 1 1 d . U . . .
H81A H -0.070550 0.246959 0.809868 0.080 Uiso 1 1 calc R U . . .
H81B H -0.099877 0.130621 0.781532 0.080 Uiso 1 1 calc R U . . .
H81C H -0.008372 0.243430 0.768101 0.080 Uiso 1 1 calc R U . . .
C82 C 0.0138(7) 0.1547(8) 0.8872(3) 0.056(2) Uani 1 1 d . U . . .
H82A H 0.066896 0.142669 0.908074 0.084 Uiso 1 1 calc R U . . .
H82B H -0.057176 0.085808 0.879073 0.084 Uiso 1 1 calc R U . . .
H82C H 0.001117 0.212672 0.902156 0.084 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 Cs1 4.2326(5) . ?
U1 Cs2 3.7712(5) . ?
U1 O1 2.280(5) . ?
U1 O21 2.235(4) . ?
U1 N1 2.124(6) . ?
U1 N2 2.397(6) . ?
U2 Cs1 3.7815(5) . ?
U2 Cs2 4.6372(5) . ?
U2 O41 2.245(5) . ?
U2 O61 2.226(5) . ?
U2 N1 2.043(6) . ?
U2 N3 2.383(6) . ?
Cs1 Si1 3.8606(19) . ?
Cs1 Si3 4.1970(19) . ?
Cs1 Si4 3.766(2) . ?
Cs1 O1 3.270(5) . ?
Cs1 O2 3.275(5) . ?
Cs1 O41 3.691(5) . ?
Cs1 O42 3.240(5) . ?
Cs1 O61 3.232(5) . ?
Cs1 O64 3.188(6) . ?
Cs1 N1 3.260(6) . ?
Cs2 Si2 3.820(2) . ?
Cs2 Si3 3.8088(19) . ?
Cs2 O1 3.188(5) . ?
Cs2 O3 3.238(5) . ?
Cs2 O21 3.256(5) . ?
Cs2 O22 3.060(5) . ?
Cs2 O41 3.797(5) . ?
Cs2 O42 3.768(5) . ?
Cs2 O43 3.157(5) . ?
Cs2 N1 3.477(6) . ?
Cs2 C22 3.840(8) . ?
Si1 O1 1.590(5) . ?
Si1 O2 1.629(5) . ?
Si1 O3 1.643(6) . ?
Si1 O4 1.615(5) . ?
Si2 O21 1.595(5) . ?
Si2 O22 1.646(5) . ?
Si2 O23 1.618(5) . ?
Si2 O24 1.629(6) . ?
Si3 O41 1.580(5) . ?
Si3 O42 1.660(5) . ?
Si3 O43 1.642(5) . ?
Si3 O44 1.611(5) . ?
Si4 O61 1.590(5) . ?
Si4 O62 1.616(7) . ?
Si4 O63 1.604(6) . ?
Si4 O64 1.616(7) . ?
Si5 N2 1.713(7) . ?
Si5 C71 1.885(10) . ?
Si5 C72 1.893(11) . ?
Si5 C73 1.855(9) . ?
Si6 N2 1.682(7) . ?
Si6 C74 1.870(11) . ?
Si6 C75 1.869(11) . ?
Si6 C76 1.863(10) . ?
Si7 N3 1.684(7) . ?
Si7 C77 1.864(8) . ?
Si7 C78 1.868(8) . ?
Si7 C79 1.874(8) . ?
Si8 N3 1.720(6) . ?
Si8 C80 1.868(9) . ?
Si8 C81 1.875(9) . ?
Si8 C82 1.876(9) . ?
O2 C1 1.459(10) . ?
O3 C5 1.456(9) . ?
O4 C9 1.430(10) . ?
O22 C21 1.456(8) . ?
O23 C25 1.419(10) . ?
O24 C29 1.422(10) . ?
O42 C41 1.451(9) . ?
O43 C45 1.449(8) . ?
O44 C49 1.435(9) . ?
O62 C61 1.438(12) . ?
O63 C65 1.413(11) . ?
O64 C69 1.429(10) . ?
C1 C2 1.467(15) . ?
C1 C3 1.540(14) . ?
C1 C4 1.489(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 1.528(12) . ?
C5 C7 1.525(12) . ?
C5 C8 1.522(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 1.508(12) . ?
C9 C11 1.527(14) . ?
C9 C12 1.490(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C69 1.483(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C69 1.523(15) . ?
C21 C22 1.503(11) . ?
C21 C23 1.513(12) . ?
C21 C24 1.512(12) . ?
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 1.488(13) . ?
C25 C27 1.496(15) . ?
C25 C28 1.519(15) . ?
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 1.520(13) . ?
C29 C31 1.515(14) . ?
C29 C32 1.436(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.502(12) . ?
C41 C43 1.507(12) . ?
C41 C44 1.548(12) . ?
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 1.521(12) . ?
C45 C47 1.534(11) . ?
C45 C48 1.512(11) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.506(13) . ?
C49 C51 1.503(12) . ?
C49 C52 1.534(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 1.474(16) . ?
C61 C63 1.455(16) . ?
C61 C64 1.536(14) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.527(15) . ?
C65 C67 1.514(13) . ?
C65 C68 1.478(15) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.519(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 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 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
Cs2 U1 Cs1 64.237(10) . . ?
O1 U1 Cs1 49.93(12) . . ?
O1 U1 Cs2 57.44(12) . . ?
O1 U1 N2 121.1(2) . . ?
O21 U1 Cs1 123.46(12) . . ?
O21 U1 Cs2 59.25(12) . . ?
O21 U1 O1 97.80(17) . . ?
O21 U1 N2 121.9(2) . . ?
N1 U1 Cs1 49.00(15) . . ?
N1 U1 Cs2 65.49(16) . . ?
N1 U1 O1 93.56(19) . . ?
N1 U1 O21 102.8(2) . . ?
N1 U1 N2 114.7(2) . . ?
N2 U1 Cs1 114.65(16) . . ?
N2 U1 Cs2 178.51(17) . . ?
Cs1 U2 Cs2 59.987(9) . . ?
O41 U2 Cs1 70.34(13) . . ?
O41 U2 Cs2 54.39(13) . . ?
O41 U2 N3 123.0(2) . . ?
O61 U2 Cs1 58.46(14) . . ?
O61 U2 Cs2 118.31(14) . . ?
O61 U2 O41 100.32(19) . . ?
O61 U2 N3 113.7(2) . . ?
N1 U2 Cs1 59.49(16) . . ?
N1 U2 Cs2 44.17(17) . . ?
N1 U2 O41 97.0(2) . . ?
N1 U2 O61 103.4(2) . . ?
N1 U2 N3 116.2(2) . . ?
N3 U2 Cs1 166.53(15) . . ?
N3 U2 Cs2 127.36(15) . . ?
U2 Cs1 U1 61.843(8) . . ?
U2 Cs1 Si1 114.39(3) . . ?
U2 Cs1 Si3 56.85(3) . . ?
Si1 Cs1 U1 56.05(3) . . ?
Si1 Cs1 Si3 107.73(4) . . ?
Si3 Cs1 U1 93.88(3) . . ?
Si4 Cs1 U1 105.95(3) . . ?
Si4 Cs1 U2 60.50(3) . . ?
Si4 Cs1 Si1 154.26(5) . . ?
Si4 Cs1 Si3 90.51(4) . . ?
O1 Cs1 U1 32.25(8) . . ?
O1 Cs1 U2 91.24(9) . . ?
O1 Cs1 Si1 23.97(9) . . ?
O1 Cs1 Si3 101.02(9) . . ?
O1 Cs1 Si4 136.48(9) . . ?
O1 Cs1 O2 47.50(13) . . ?
O1 Cs1 O41 98.51(12) . . ?
O2 Cs1 U1 78.04(9) . . ?
O2 Cs1 U2 138.73(9) . . ?
O2 Cs1 Si1 24.69(9) . . ?
O2 Cs1 Si3 121.23(10) . . ?
O2 Cs1 Si4 147.99(10) . . ?
O2 Cs1 O41 134.01(12) . . ?
O41 Cs1 U1 80.91(8) . . ?
O41 Cs1 U2 34.93(7) . . ?
O41 Cs1 Si1 113.55(8) . . ?
O41 Cs1 Si3 21.93(8) . . ?
O41 Cs1 Si4 77.31(8) . . ?
O42 Cs1 U1 107.72(9) . . ?
O42 Cs1 U2 78.00(9) . . ?
O42 Cs1 Si1 101.73(9) . . ?
O42 Cs1 Si3 21.20(9) . . ?
O42 Cs1 Si4 101.54(9) . . ?
O42 Cs1 O1 103.95(12) . . ?
O42 Cs1 O2 107.45(13) . . ?
O42 Cs1 O41 43.07(11) . . ?
O42 Cs1 N1 91.28(14) . . ?
O61 Cs1 U1 85.85(9) . . ?
O61 Cs1 U2 35.93(8) . . ?
O61 Cs1 Si1 141.52(10) . . ?
O61 Cs1 Si3 77.33(9) . . ?
O61 Cs1 Si4 24.79(9) . . ?
O61 Cs1 O1 118.09(12) . . ?
O61 Cs1 O2 155.85(14) . . ?
O61 Cs1 O41 58.99(11) . . ?
O61 Cs1 O42 94.47(13) . . ?
O61 Cs1 N1 62.17(13) . . ?
O64 Cs1 U1 130.96(11) . . ?
O64 Cs1 U2 78.28(12) . . ?
O64 Cs1 Si1 164.59(13) . . ?
O64 Cs1 Si3 86.35(13) . . ?
O64 Cs1 Si4 25.16(12) . . ?
O64 Cs1 O1 161.25(15) . . ?
O64 Cs1 O2 141.07(16) . . ?
O64 Cs1 O41 81.85(15) . . ?
O64 Cs1 O42 89.18(15) . . ?
O64 Cs1 O61 46.33(15) . . ?
O64 Cs1 N1 108.26(16) . . ?
N1 Cs1 U1 29.46(10) . . ?
N1 Cs1 U2 32.68(10) . . ?
N1 Cs1 Si1 82.61(11) . . ?
N1 Cs1 Si3 72.34(11) . . ?
N1 Cs1 Si4 86.01(11) . . ?
N1 Cs1 O1 58.91(13) . . ?
N1 Cs1 O2 106.32(14) . . ?
N1 Cs1 O41 54.63(13) . . ?
U1 Cs2 Si2 60.56(3) . . ?
U1 Cs2 Si3 108.69(3) . . ?
U1 Cs2 O41 85.92(7) . . ?
U1 Cs2 C22 120.69(12) . . ?
Si2 Cs2 C22 62.01(13) . . ?
Si3 Cs2 Si2 137.86(5) . . ?
Si3 Cs2 C22 123.31(14) . . ?
O1 Cs2 U1 37.06(9) . . ?
O1 Cs2 Si2 84.27(9) . . ?
O1 Cs2 Si3 111.44(9) . . ?
O1 Cs2 O3 47.17(12) . . ?
O1 Cs2 O21 63.72(12) . . ?
O1 Cs2 O41 97.84(11) . . ?
O1 Cs2 O42 94.63(11) . . ?
O1 Cs2 N1 57.41(13) . . ?
O1 Cs2 C22 124.51(16) . . ?
O3 Cs2 U1 82.53(9) . . ?
O3 Cs2 Si2 102.09(10) . . ?
O3 Cs2 Si3 117.42(10) . . ?
O3 Cs2 O21 94.99(13) . . ?
O3 Cs2 O41 123.08(12) . . ?
O3 Cs2 O42 92.11(12) . . ?
O3 Cs2 N1 103.04(13) . . ?
O3 Cs2 C22 95.94(17) . . ?
O21 Cs2 U1 36.15(8) . . ?
O21 Cs2 Si2 24.41(8) . . ?
O21 Cs2 Si3 130.50(9) . . ?
O21 Cs2 O41 107.11(11) . . ?
O21 Cs2 O42 140.36(11) . . ?
O21 Cs2 N1 60.69(13) . . ?
O21 Cs2 C22 85.76(15) . . ?
O22 Cs2 U1 83.66(9) . . ?
O22 Cs2 Si2 24.66(9) . . ?
O22 Cs2 Si3 143.03(11) . . ?
O22 Cs2 O1 99.34(13) . . ?
O22 Cs2 O3 98.35(14) . . ?
O22 Cs2 O21 48.18(12) . . ?
O22 Cs2 O41 135.38(13) . . ?
O22 Cs2 O42 165.97(12) . . ?
O22 Cs2 O43 122.77(13) . . ?
O22 Cs2 N1 106.76(13) . . ?
O22 Cs2 C22 37.60(15) . . ?
O41 Cs2 Si2 119.53(8) . . ?
O41 Cs2 Si3 23.98(8) . . ?
O41 Cs2 C22 136.44(16) . . ?
O42 Cs2 U1 107.08(7) . . ?
O42 Cs2 Si2 159.13(8) . . ?
O42 Cs2 Si3 25.30(8) . . ?
O42 Cs2 O41 39.86(11) . . ?
O42 Cs2 C22 132.18(14) . . ?
O43 Cs2 U1 129.45(9) . . ?
O43 Cs2 Si2 129.47(10) . . ?
O43 Cs2 Si3 25.10(9) . . ?
O43 Cs2 O1 136.16(12) . . ?
O43 Cs2 O3 127.08(13) . . ?
O43 Cs2 O21 136.65(13) . . ?
O43 Cs2 O41 44.26(11) . . ?
O43 Cs2 O42 43.33(11) . . ?
O43 Cs2 N1 95.79(13) . . ?
O43 Cs2 C22 98.21(16) . . ?
N1 Cs2 U1 33.78(10) . . ?
N1 Cs2 Si2 82.21(10) . . ?
N1 Cs2 Si3 75.46(10) . . ?
N1 Cs2 O41 52.20(12) . . ?
N1 Cs2 O42 79.71(12) . . ?
N1 Cs2 C22 142.36(17) . . ?
Cs1 Si1 Cs2 66.65(3) . . ?
O1 Si1 Cs1 56.69(18) . . ?
O1 Si1 Cs2 51.78(18) . . ?
O1 Si1 O2 109.9(3) . . ?
O1 Si1 O3 105.4(3) . . ?
O1 Si1 O4 114.9(3) . . ?
O2 Si1 Cs1 57.1(2) . . ?
O2 Si1 Cs2 115.0(2) . . ?
O2 Si1 O3 106.0(3) . . ?
O3 Si1 Cs1 100.20(19) . . ?
O3 Si1 Cs2 54.03(19) . . ?
O4 Si1 Cs1 147.2(2) . . ?
O4 Si1 Cs2 137.0(2) . . ?
O4 Si1 O2 107.9(3) . . ?
O4 Si1 O3 112.4(3) . . ?
O21 Si2 Cs2 57.55(18) . . ?
O21 Si2 O22 105.8(3) . . ?
O21 Si2 O23 116.4(3) . . ?
O21 Si2 O24 113.5(3) . . ?
O22 Si2 Cs2 50.86(17) . . ?
O23 Si2 Cs2 139.4(2) . . ?
O23 Si2 O22 105.3(3) . . ?
O23 Si2 O24 105.2(3) . . ?
O24 Si2 Cs2 113.8(2) . . ?
O24 Si2 O22 110.4(3) . . ?
Cs2 Si3 Cs1 64.31(3) . . ?
O41 Si3 Cs1 60.7(2) . . ?
O41 Si3 Cs2 77.6(2) . . ?
O41 Si3 O42 105.5(3) . . ?
O41 Si3 O43 112.9(3) . . ?
O41 Si3 O44 115.6(3) . . ?
O42 Si3 Cs1 44.90(16) . . ?
O42 Si3 Cs2 75.97(18) . . ?
O43 Si3 Cs1 117.66(18) . . ?
O43 Si3 Cs2 54.66(17) . . ?
O43 Si3 O42 105.0(3) . . ?
O44 Si3 Cs1 135.2(2) . . ?
O44 Si3 Cs2 159.5(2) . . ?
O44 Si3 O42 112.7(3) . . ?
O44 Si3 O43 104.9(3) . . ?
O61 Si4 Cs1 58.5(2) . . ?
O61 Si4 O62 114.6(3) . . ?
O61 Si4 O63 117.3(3) . . ?
O61 Si4 O64 103.9(3) . . ?
O62 Si4 Cs1 90.4(3) . . ?
O62 Si4 O64 101.6(4) . . ?
O63 Si4 Cs1 162.8(3) . . ?
O63 Si4 O62 105.8(4) . . ?
O63 Si4 O64 112.6(4) . . ?
O64 Si4 Cs1 57.0(2) . . ?
N2 Si5 C71 108.1(4) . . ?
N2 Si5 C72 112.5(5) . . ?
N2 Si5 C73 115.2(4) . . ?
C71 Si5 C72 109.4(6) . . ?
C73 Si5 C71 105.3(5) . . ?
C73 Si5 C72 106.1(5) . . ?
N2 Si6 C74 108.9(4) . . ?
N2 Si6 C75 113.4(5) . . ?
N2 Si6 C76 114.6(4) . . ?
C75 Si6 C74 109.4(5) . . ?
C76 Si6 C74 105.3(5) . . ?
C76 Si6 C75 104.9(5) . . ?
N3 Si7 C77 108.8(4) . . ?
N3 Si7 C78 112.5(4) . . ?
N3 Si7 C79 115.0(4) . . ?
C77 Si7 C78 107.5(4) . . ?
C77 Si7 C79 105.4(4) . . ?
C78 Si7 C79 107.3(4) . . ?
N3 Si8 C80 108.6(3) . . ?
N3 Si8 C81 113.5(4) . . ?
N3 Si8 C82 113.1(4) . . ?
C80 Si8 C81 107.4(5) . . ?
C80 Si8 C82 107.2(4) . . ?
C81 Si8 C82 106.7(4) . . ?
U1 O1 Cs1 97.81(15) . . ?
U1 O1 Cs2 85.50(14) . . ?
Cs2 O1 Cs1 82.85(11) . . ?
Si1 O1 U1 160.8(3) . . ?
Si1 O1 Cs1 99.3(2) . . ?
Si1 O1 Cs2 105.2(2) . . ?
Si1 O2 Cs1 98.2(2) . . ?
C1 O2 Cs1 114.3(5) . . ?
C1 O2 Si1 136.4(6) . . ?
Si1 O3 Cs2 101.7(2) . . ?
C5 O3 Cs2 125.8(5) . . ?
C5 O3 Si1 132.0(5) . . ?
C9 O4 Si1 133.4(6) . . ?
U1 O21 Cs2 84.59(14) . . ?
Si2 O21 U1 177.0(3) . . ?
Si2 O21 Cs2 98.0(2) . . ?
Si2 O22 Cs2 104.5(2) . . ?
C21 O22 Cs2 124.7(4) . . ?
C21 O22 Si2 130.4(5) . . ?
C25 O23 Si2 140.7(6) . . ?
C29 O24 Si2 132.6(5) . . ?
U2 O41 Cs1 74.73(13) . . ?
U2 O41 Cs2 96.89(16) . . ?
Cs1 O41 Cs2 69.57(9) . . ?
Si3 O41 U2 171.9(3) . . ?
Si3 O41 Cs1 97.3(2) . . ?
Si3 O41 Cs2 78.41(19) . . ?
Cs1 O42 Cs2 74.72(9) . . ?
Si3 O42 Cs1 113.9(2) . . ?
Si3 O42 Cs2 78.73(18) . . ?
C41 O42 Cs1 115.1(4) . . ?
C41 O42 Cs2 107.0(4) . . ?
C41 O42 Si3 130.4(5) . . ?
Si3 O43 Cs2 100.2(2) . . ?
C45 O43 Cs2 122.6(4) . . ?
C45 O43 Si3 132.9(5) . . ?
C49 O44 Si3 134.8(5) . . ?
U2 O61 Cs1 85.61(15) . . ?
Si4 O61 U2 170.2(3) . . ?
Si4 O61 Cs1 96.7(2) . . ?
C61 O62 Si4 134.6(8) . . ?
C65 O63 Si4 135.9(6) . . ?
Si4 O64 Cs1 97.9(3) . . ?
C69 O64 Cs1 115.6(6) . . ?
C69 O64 Si4 134.0(6) . . ?
U1 N1 Cs1 101.5(2) . . ?
U1 N1 Cs2 80.73(17) . . ?
U2 N1 U1 166.0(3) . . ?
U2 N1 Cs1 87.83(19) . . ?
U2 N1 Cs2 111.7(2) . . ?
Cs1 N1 Cs2 78.66(12) . . ?
Si5 N2 U1 115.5(3) . . ?
Si6 N2 U1 119.5(3) . . ?
Si6 N2 Si5 125.0(4) . . ?
Si7 N3 U2 120.6(3) . . ?
Si7 N3 Si8 124.5(4) . . ?
Si8 N3 U2 114.9(3) . . ?
O2 C1 C2 109.8(8) . . ?
O2 C1 C3 103.9(8) . . ?
O2 C1 C4 112.0(8) . . ?
C2 C1 C3 111.3(10) . . ?
C2 C1 C4 110.8(10) . . ?
C4 C1 C3 108.9(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 . . ?
O3 C5 C6 110.1(7) . . ?
O3 C5 C7 111.0(7) . . ?
O3 C5 C8 104.8(7) . . ?
C7 C5 C6 109.8(8) . . ?
C8 C5 C6 110.4(8) . . ?
C8 C5 C7 110.6(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 . . ?
O4 C9 C10 107.5(8) . . ?
O4 C9 C11 111.6(8) . . ?
O4 C9 C12 108.5(9) . . ?
C10 C9 C11 107.4(9) . . ?
C12 C9 C10 112.5(9) . . ?
C12 C9 C11 109.4(9) . . ?
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 . . ?
C69 C13 H13A 109.5 . . ?
C69 C13 H13B 109.5 . . ?
C69 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C69 C14 H14A 109.5 . . ?
C69 C14 H14B 109.5 . . ?
C69 C14 H14C 109.5 . . ?
O22 C21 C22 104.6(6) . . ?
O22 C21 C23 108.7(7) . . ?
O22 C21 C24 110.2(7) . . ?
C22 C21 C23 112.2(8) . . ?
C22 C21 C24 110.3(8) . . ?
C24 C21 C23 110.6(8) . . ?
Cs2 C22 H22A 48.0 . . ?
Cs2 C22 H22B 78.0 . . ?
Cs2 C22 H22C 156.4 . . ?
C21 C22 Cs2 87.8(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 106.3(8) . . ?
O23 C25 C27 111.1(8) . . ?
O23 C25 C28 106.6(8) . . ?
C26 C25 C27 115.2(10) . . ?
C26 C25 C28 109.1(10) . . ?
C27 C25 C28 108.2(10) . . ?
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 106.5(8) . . ?
O24 C29 C31 109.1(8) . . ?
O24 C29 C32 114.0(9) . . ?
C31 C29 C30 103.3(9) . . ?
C32 C29 C30 113.1(9) . . ?
C32 C29 C31 110.2(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 105.9(6) . . ?
O42 C41 C43 111.7(7) . . ?
O42 C41 C44 108.3(7) . . ?
C42 C41 C43 111.2(8) . . ?
C42 C41 C44 107.3(8) . . ?
C43 C41 C44 112.1(8) . . ?
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 110.4(6) . . ?
O43 C45 C47 109.2(7) . . ?
O43 C45 C48 106.0(6) . . ?
C46 C45 C47 111.2(7) . . ?
C48 C45 C46 109.8(8) . . ?
C48 C45 C47 110.3(7) . . ?
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 110.6(7) . . ?
O44 C49 C51 109.8(7) . . ?
O44 C49 C52 104.4(7) . . ?
C50 C49 C52 110.9(8) . . ?
C51 C49 C50 111.0(8) . . ?
C51 C49 C52 110.0(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 . . ?
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 104.2(10) . . ?
O62 C61 C63 112.8(9) . . ?
O62 C61 C64 108.3(9) . . ?
C62 C61 C64 110.0(10) . . ?
C63 C61 C62 110.1(10) . . ?
C63 C61 C64 111.1(12) . . ?
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 106.6(9) . . ?
O63 C65 C67 105.3(8) . . ?
O63 C65 C68 113.8(9) . . ?
C67 C65 C66 109.8(10) . . ?
C68 C65 C66 110.7(10) . . ?
C68 C65 C67 110.4(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 C13 103.7(8) . . ?
O64 C69 C14 110.8(9) . . ?
O64 C69 C70 114.0(9) . . ?
C13 C69 C14 107.7(10) . . ?
C13 C69 C70 110.0(10) . . ?
C70 C69 C14 110.2(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 . . ?
Si5 C71 H71A 109.5 . . ?
Si5 C71 H71B 109.5 . . ?
Si5 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si5 C72 H72A 109.5 . . ?
Si5 C72 H72B 109.5 . . ?
Si5 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si5 C73 H73A 109.5 . . ?
Si5 C73 H73B 109.5 . . ?
Si5 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si6 C74 H74A 109.5 . . ?
Si6 C74 H74B 109.5 . . ?
Si6 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si6 C75 H75A 109.5 . . ?
Si6 C75 H75B 109.5 . . ?
Si6 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si6 C76 H76A 109.5 . . ?
Si6 C76 H76B 109.5 . . ?
Si6 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si7 C77 H77A 109.5 . . ?
Si7 C77 H77B 109.5 . . ?
Si7 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Si7 C78 H78A 109.5 . . ?
Si7 C78 H78B 109.5 . . ?
Si7 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Si7 C79 H79A 109.5 . . ?
Si7 C79 H79B 109.5 . . ?
Si7 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Si8 C80 H80A 109.5 . . ?
Si8 C80 H80B 109.5 . . ?
Si8 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Si8 C81 H81A 109.5 . . ?
Si8 C81 H81B 109.5 . . ?
Si8 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Si8 C82 H82A 109.5 . . ?
Si8 C82 H82B 109.5 . . ?
Si8 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 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
Cs1 Si1 O1 U1 -152.9(10) . . . . ?
Cs1 Si1 O1 Cs2 85.06(17) . . . . ?
Cs1 Si1 O2 C1 139.0(9) . . . . ?
Cs1 Si1 O3 Cs2 -51.09(16) . . . . ?
Cs1 Si1 O3 C5 121.0(6) . . . . ?
Cs1 Si1 O4 C9 105.9(8) . . . . ?
Cs1 Si3 O41 Cs2 -67.31(10) . . . . ?
Cs1 Si3 O42 Cs2 67.52(16) . . . . ?
Cs1 Si3 O42 C41 170.3(7) . . . . ?
Cs1 Si3 O43 Cs2 13.7(2) . . . . ?
Cs1 Si3 O43 C45 169.9(6) . . . . ?
Cs1 Si3 O44 C49 -39.3(9) . . . . ?
Cs1 Si4 O62 C61 -151.7(9) . . . . ?
Cs1 Si4 O63 C65 41.5(16) . . . . ?
Cs1 Si4 O64 C69 -137.7(11) . . . . ?
Cs1 O2 C1 C2 67.4(10) . . . . ?
Cs1 O2 C1 C3 -51.7(8) . . . . ?
Cs1 O2 C1 C4 -169.1(6) . . . . ?
Cs1 O42 C41 C42 -21.3(8) . . . . ?
Cs1 O42 C41 C43 -142.5(7) . . . . ?
Cs1 O42 C41 C44 93.5(6) . . . . ?
Cs1 O64 C69 C13 84.6(9) . . . . ?
Cs1 O64 C69 C14 -30.8(10) . . . . ?
Cs1 O64 C69 C70 -155.9(9) . . . . ?
Cs2 Si1 O1 U1 122.0(10) . . . . ?
Cs2 Si1 O1 Cs1 -85.06(17) . . . . ?
Cs2 Si1 O2 Cs1 34.6(2) . . . . ?
Cs2 Si1 O2 C1 173.6(8) . . . . ?
Cs2 Si1 O3 C5 172.0(7) . . . . ?
Cs2 Si1 O4 C9 -20.4(9) . . . . ?
Cs2 Si2 O22 C21 172.6(8) . . . . ?
Cs2 Si2 O23 C25 145.2(8) . . . . ?
Cs2 Si2 O24 C29 -18.2(8) . . . . ?
Cs2 Si3 O41 Cs1 67.31(10) . . . . ?
Cs2 Si3 O42 Cs1 -67.52(16) . . . . ?
Cs2 Si3 O42 C41 102.8(6) . . . . ?
Cs2 Si3 O43 C45 156.3(7) . . . . ?
Cs2 Si3 O44 C49 161.0(6) . . . . ?
Cs2 O3 C5 C6 95.4(8) . . . . ?
Cs2 O3 C5 C7 -142.8(6) . . . . ?
Cs2 O3 C5 C8 -23.3(8) . . . . ?
Cs2 O22 C21 C22 -27.3(9) . . . . ?
Cs2 O22 C21 C23 92.7(7) . . . . ?
Cs2 O22 C21 C24 -145.9(5) . . . . ?
Cs2 O42 C41 C42 -102.0(6) . . . . ?
Cs2 O42 C41 C43 136.7(7) . . . . ?
Cs2 O42 C41 C44 12.8(7) . . . . ?
Cs2 O43 C45 C46 104.4(7) . . . . ?
Cs2 O43 C45 C47 -133.1(6) . . . . ?
Cs2 O43 C45 C48 -14.4(8) . . . . ?
Si1 O2 C1 C2 -67.2(12) . . . . ?
Si1 O2 C1 C3 173.7(7) . . . . ?
Si1 O2 C1 C4 56.4(12) . . . . ?
Si1 O3 C5 C6 -75.0(9) . . . . ?
Si1 O3 C5 C7 46.9(10) . . . . ?
Si1 O3 C5 C8 166.3(6) . . . . ?
Si1 O4 C9 C10 151.8(8) . . . . ?
Si1 O4 C9 C11 34.2(12) . . . . ?
Si1 O4 C9 C12 -86.4(11) . . . . ?
Si2 O22 C21 C22 161.4(6) . . . . ?
Si2 O22 C21 C23 -78.5(9) . . . . ?
Si2 O22 C21 C24 42.8(10) . . . . ?
Si2 O23 C25 C26 157.6(9) . . . . ?
Si2 O23 C25 C27 31.6(14) . . . . ?
Si2 O23 C25 C28 -86.1(12) . . . . ?
Si2 O24 C29 C30 164.2(7) . . . . ?
Si2 O24 C29 C31 -84.9(10) . . . . ?
Si2 O24 C29 C32 38.8(13) . . . . ?
Si3 O42 C41 C42 168.4(6) . . . . ?
Si3 O42 C41 C43 47.2(10) . . . . ?
Si3 O42 C41 C44 -76.7(8) . . . . ?
Si3 O43 C45 C46 -47.5(10) . . . . ?
Si3 O43 C45 C47 74.9(9) . . . . ?
Si3 O43 C45 C48 -166.3(5) . . . . ?
Si3 O44 C49 C50 -69.0(10) . . . . ?
Si3 O44 C49 C51 53.8(11) . . . . ?
Si3 O44 C49 C52 171.7(7) . . . . ?
Si4 O62 C61 C62 167.6(8) . . . . ?
Si4 O62 C61 C63 48.2(14) . . . . ?
Si4 O62 C61 C64 -75.2(13) . . . . ?
Si4 O63 C65 C66 75.8(12) . . . . ?
Si4 O63 C65 C67 -167.6(8) . . . . ?
Si4 O63 C65 C68 -46.5(15) . . . . ?
Si4 O64 C69 C13 -143.1(8) . . . . ?
Si4 O64 C69 C14 101.6(10) . . . . ?
Si4 O64 C69 C70 -23.5(16) . . . . ?
O1 Si1 O2 Cs1 -21.5(3) . . . . ?
O1 Si1 O2 C1 117.4(8) . . . . ?
O1 Si1 O3 Cs2 7.0(3) . . . . ?
O1 Si1 O3 C5 179.0(6) . . . . ?
O1 Si1 O4 C9 39.4(9) . . . . ?
O2 Si1 O1 U1 -131.3(8) . . . . ?
O2 Si1 O1 Cs1 21.6(3) . . . . ?
O2 Si1 O1 Cs2 106.7(3) . . . . ?
O2 Si1 O3 Cs2 -109.6(2) . . . . ?
O2 Si1 O3 C5 62.5(7) . . . . ?
O2 Si1 O4 C9 162.4(8) . . . . ?
O3 Si1 O1 U1 114.8(9) . . . . ?
O3 Si1 O1 Cs1 -92.2(2) . . . . ?
O3 Si1 O1 Cs2 -7.2(3) . . . . ?
O3 Si1 O2 Cs1 91.9(2) . . . . ?
O3 Si1 O2 C1 -129.1(8) . . . . ?
O3 Si1 O4 C9 -81.1(8) . . . . ?
O4 Si1 O1 U1 -9.4(10) . . . . ?
O4 Si1 O1 Cs1 143.5(3) . . . . ?
O4 Si1 O1 Cs2 -131.4(3) . . . . ?
O4 Si1 O2 Cs1 -147.5(2) . . . . ?
O4 Si1 O2 C1 -8.5(9) . . . . ?
O4 Si1 O3 Cs2 132.7(3) . . . . ?
O4 Si1 O3 C5 -55.2(7) . . . . ?
O21 Si2 O22 Cs2 -18.5(3) . . . . ?
O21 Si2 O22 C21 154.1(7) . . . . ?
O21 Si2 O23 C25 75.2(10) . . . . ?
O21 Si2 O24 C29 45.2(8) . . . . ?
O22 Si2 O21 Cs2 16.9(3) . . . . ?
O22 Si2 O23 C25 -168.0(9) . . . . ?
O22 Si2 O24 C29 -73.3(8) . . . . ?
O22 C21 C22 Cs2 17.5(6) . . . . ?
O23 Si2 O21 Cs2 133.5(3) . . . . ?
O23 Si2 O22 Cs2 -142.3(3) . . . . ?
O23 Si2 O22 C21 30.3(7) . . . . ?
O23 Si2 O24 C29 173.5(7) . . . . ?
O24 Si2 O21 Cs2 -104.2(3) . . . . ?
O24 Si2 O22 Cs2 104.6(3) . . . . ?
O24 Si2 O22 C21 -82.8(7) . . . . ?
O24 Si2 O23 C25 -51.3(10) . . . . ?
O41 Si3 O42 Cs1 5.1(3) . . . . ?
O41 Si3 O42 Cs2 72.6(2) . . . . ?
O41 Si3 O42 C41 175.4(6) . . . . ?
O41 Si3 O43 Cs2 -54.2(3) . . . . ?
O41 Si3 O43 C45 102.1(7) . . . . ?
O41 Si3 O44 C49 34.0(9) . . . . ?
O42 Si3 O41 Cs1 -4.1(3) . . . . ?
O42 Si3 O41 Cs2 -71.4(2) . . . . ?
O42 Si3 O43 Cs2 60.2(2) . . . . ?
O42 Si3 O43 C45 -143.5(6) . . . . ?
O42 Si3 O44 C49 -87.4(8) . . . . ?
O43 Si3 O41 Cs1 109.9(2) . . . . ?
O43 Si3 O41 Cs2 42.6(2) . . . . ?
O43 Si3 O42 Cs1 -114.4(2) . . . . ?
O43 Si3 O42 Cs2 -46.9(2) . . . . ?
O43 Si3 O42 C41 56.0(6) . . . . ?
O43 Si3 O44 C49 159.0(8) . . . . ?
O44 Si3 O41 Cs1 -129.3(3) . . . . ?
O44 Si3 O41 Cs2 163.4(3) . . . . ?
O44 Si3 O42 Cs1 132.0(2) . . . . ?
O44 Si3 O42 Cs2 -160.4(2) . . . . ?
O44 Si3 O42 C41 -57.6(7) . . . . ?
O44 Si3 O43 Cs2 179.1(2) . . . . ?
O44 Si3 O43 C45 -24.6(7) . . . . ?
O61 Si4 O62 C61 -96.6(9) . . . . ?
O61 Si4 O63 C65 -29.7(11) . . . . ?
O61 Si4 O64 Cs1 -36.5(3) . . . . ?
O61 Si4 O64 C69 -174.2(9) . . . . ?
O62 Si4 O61 Cs1 -74.2(4) . . . . ?
O62 Si4 O63 C65 -159.0(10) . . . . ?
O62 Si4 O64 Cs1 82.8(3) . . . . ?
O62 Si4 O64 C69 -54.9(10) . . . . ?
O63 Si4 O61 Cs1 160.8(3) . . . . ?
O63 Si4 O62 C61 34.2(10) . . . . ?
O63 Si4 O64 Cs1 -164.5(3) . . . . ?
O63 Si4 O64 C69 57.8(11) . . . . ?
O64 Si4 O61 Cs1 35.8(3) . . . . ?
O64 Si4 O62 C61 152.0(9) . . . . ?
O64 Si4 O63 C65 90.9(10) . . . . ?
C23 C21 C22 Cs2 -100.2(6) . . . . ?
C24 C21 C22 Cs2 136.0(6) . . . . ?
C71 Si5 N2 U1 8.3(6) . . . . ?
C71 Si5 N2 Si6 -174.7(5) . . . . ?
C72 Si5 N2 U1 -112.5(5) . . . . ?
C72 Si5 N2 Si6 64.4(7) . . . . ?
C73 Si5 N2 U1 125.7(4) . . . . ?
C73 Si5 N2 Si6 -57.3(7) . . . . ?
C74 Si6 N2 U1 -23.8(6) . . . . ?
C74 Si6 N2 Si5 159.3(5) . . . . ?
C75 Si6 N2 U1 98.2(6) . . . . ?
C75 Si6 N2 Si5 -78.6(7) . . . . ?
C76 Si6 N2 U1 -141.4(5) . . . . ?
C76 Si6 N2 Si5 41.8(7) . . . . ?
C77 Si7 N3 U2 25.4(5) . . . . ?
C77 Si7 N3 Si8 -156.8(4) . . . . ?
C78 Si7 N3 U2 -93.6(4) . . . . ?
C78 Si7 N3 Si8 84.3(5) . . . . ?
C79 Si7 N3 U2 143.2(4) . . . . ?
C79 Si7 N3 Si8 -39.0(6) . . . . ?
C80 Si8 N3 U2 7.3(5) . . . . ?
C80 Si8 N3 Si7 -170.7(5) . . . . ?
C81 Si8 N3 U2 -112.2(4) . . . . ?
C81 Si8 N3 Si7 69.9(6) . . . . ?
C82 Si8 N3 U2 126.1(4) . . . . ?
C82 Si8 N3 Si7 -51.9(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.222 0.000 422.7 54.9 '1 hexane'
2 0.231 0.787 0.520 54.4 0.0 ?
3 0.291 0.311 0.448 21.3 2.2 ?
4 0.465 0.875 0.746 17.3 0.0 ?
5 0.535 0.125 0.254 17.3 0.0 ?
6 0.769 0.213 0.480 54.4 0.0 ?
7 0.709 0.689 0.552 21.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_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 3.399
_oxdiff_exptl_absorpt_empirical_full_min 0.415
####################################################################### 
# 
# 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_mk-183
_database_code_depnum_ccdc_archive 'CCDC 2174751'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2022-05-24 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_audit_creation_date             2022-01-11
_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         'C48 H126 K N5 O8 Si10 U2, C24 H48 K O6'
_chemical_formula_sum            'C72 H174 K2 N5 O14 Si10 U2'
_chemical_formula_weight         2169.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H174 N5 O14 Si10 K2 U2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.57855(15)
_cell_length_b                   19.40862(16)
_cell_length_c                   26.9671(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.6235(8)
_cell_angle_gamma                90
_cell_volume                     10766.38(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35277
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.5740
_cell_measurement_theta_min      3.4860
_shelx_estimated_absorpt_T_max   0.471
_shelx_estimated_absorpt_T_min   0.185
_exptl_absorpt_coefficient_mu    10.559
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.194
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (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            'lustrous dark black'
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4460
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0316
1 0 0 0.0538
0 -2 1 0.1217
2 2 -1 0.0844
-2 -2 1 0.0806
-2 2 -1 0.0885
1 2 -1 0.0965
-1 -2 1 0.1021
-2 0 -1 0.0358
0 2 1 0.1181
1 1 1 0.0885
0 -2 -1 0.1037
1 0 1 0.0620
1 1 2 0.0848
-1 0 -2 0.0380
1 0 2 0.0665
0 0 1 0.0619
0 0 -1 0.0406
2 0 -1 0.0444
10 5 -11 0.0535
-11 -1 -8 0.0282
-2 -11 -9 0.0908
-11 0 10 0.0395
6 1 -16 0.0444
10 -7 7 0.1042
-5 -1 16 0.0556

_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.084
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
-1.0007 -0.0002 -0.0006 -0.0243 0.0336 -0.0624
1.0007 0.0002 0.0006 0.0243 -0.0336 0.0624
0.0009 -1.9995 0.9998 -0.0710 0.1204 0.0945
2.0005 1.9999 -0.9985 0.1196 -0.1876 0.0304
-2.0005 -1.9999 0.9985 -0.1196 0.1876 -0.0304
-2.0023 1.9991 -1.0011 0.0223 -0.0532 -0.2193
0.9998 1.9997 -0.9991 0.0953 -0.1540 -0.0321
-0.9998 -1.9997 0.9991 -0.0953 0.1540 0.0321
-2.0035 0.0010 -1.0013 -0.0864 0.0254 -0.1347
0.0032 1.9968 1.0002 0.1465 -0.0369 -0.0747
1.0033 0.9979 1.0008 0.1165 -0.0312 0.0300
-0.0032 -1.9968 -1.0002 -0.1465 0.0369 0.0747
1.0028 -0.0012 1.0007 0.0621 0.0082 0.0723
1.0054 0.9965 2.0008 0.1542 0.0106 0.0400
-1.0048 0.0026 -2.0007 -0.0999 -0.0499 -0.0822
1.0048 -0.0026 2.0007 0.0999 0.0499 0.0822
0.0021 -0.0014 1.0000 0.0378 0.0417 0.0099
-0.0021 0.0014 -1.0000 -0.0378 -0.0417 -0.0099
1.9994 0.0018 -0.9987 0.0109 -0.1089 0.1149
9.5254 4.6350 -10.7996 0.0753 -0.9532 0.2928
-11.4979 -1.2285 -8.3138 -0.6602 0.0873 -0.7460
-1.7741 -10.8064 -8.6189 -0.9566 0.1251 0.2633
-10.9799 -0.3485 10.3668 0.1062 0.8153 -0.5693
5.8376 0.6824 -15.9290 -0.4231 -0.8880 0.1803
9.6357 -7.0036 6.8698 0.1127 0.2389 0.9645
-5.4766 -0.9268 16.1130 0.4255 0.8931 -0.1456

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            80595
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.773
_diffrn_reflns_theta_min         3.130
_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 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00 -16.00   1.00    6.00    --  -40.91 125.00 -30.00   26
  2  ω    -41.00  -6.00   1.00    6.00    --  -40.91 125.00  30.00   35
  3  ω    -54.00  28.00   1.00    6.00    --  -40.91  38.00 -60.00   82
  4  ω   -121.00  -8.00   1.00    6.00    --  -40.91 -19.00 120.00  113
  5  ω     35.00  97.00   1.00    6.00    --   40.91-125.00-180.00   62
  6  ω     29.00  97.00   1.00    6.00    --   40.91-125.00  60.00   68
  7  ω     69.00 109.00   1.00   24.00    --  105.15-111.00-120.00   40
  8  ω     97.00 122.00   1.00   24.00    --  105.15 -61.00 -30.00   25
  9  ω     66.00 109.00   1.00   24.00    --  105.15-111.00  60.00   43
 10  ω     35.00 109.00   1.00   24.00    --  105.15-111.00 -30.00   74
 11  ω     40.00  83.00   1.00   24.00    --  105.15 -61.00 -30.00   43
 12  ω     25.00 157.00   1.00   24.00    --  105.15 -15.00  30.00  132
 13  ω    115.00 147.00   1.00   24.00    --  105.15  77.00  90.00   32
 14  ω     82.00 109.00   1.00   24.00    --  105.15-111.00-180.00   27
 15  ω     37.00  66.00   1.00   24.00    --  105.15-111.00-180.00   29
 16  ω     63.00 127.00   1.00   24.00    --  105.15 178.00   0.00   64
 17  ω    113.00 140.00   1.00   24.00    --  105.15  77.00-180.00   27
 18  ω    152.00 178.00   1.00   24.00    --  105.15  77.00-180.00   26
 19  ω     48.00 131.00   1.00   24.00    --  105.15 -45.00 120.00   83
 20  ω     24.00 148.00   1.00   24.00    --  105.15 -15.00 -90.00  124
 21  ω    137.00 174.00   1.00   24.00    --  105.15 111.00  90.00   37
 22  ω     35.00 106.00   1.00   24.00    --  105.15 -94.00 120.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0242830000
_diffrn_orient_matrix_UB_12      0.0543922000
_diffrn_orient_matrix_UB_13      0.0377913000
_diffrn_orient_matrix_UB_21      -0.0335805000
_diffrn_orient_matrix_UB_22      -0.0393616000
_diffrn_orient_matrix_UB_23      0.0417526000
_diffrn_orient_matrix_UB_31      0.0623729000
_diffrn_orient_matrix_UB_32      -0.0423581000
_diffrn_orient_matrix_UB_33      0.0097257000
_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                18355
_reflns_number_total             21198
_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 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (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         1.623
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1173
_refine_ls_number_reflns         21198
_refine_ls_number_restraints     1943
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+31.4553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1031
_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
 C82-C81 = C83-C82 = C84-C83 = C104-C103 = C103-C102 = C102-C101 = C86-C85 =
 C87-C86 = C88-C87 = C96-C95 = C95-C94 = C94-C93 = C92-C91 = C90-C89 = C91-C90 =
  C99-C100 = C99-C98 = C98-C97
 1.54 with sigma of 0.02
 O31-C84 = O31-C81 = O35-C100 = O35-C97 = O33-C92 = O33-C89 = O34-C93 = O34-
 C96 = O32-C88 = O32-C85 = O36-C101 = O36-C104
 1.43 with sigma of 0.02
 Si2-O23 \\sim Si2-O26 \\sim Si2-O27 \\sim Si2-O24 \\sim Si2-O25
 with sigma of 0.02
 C34-C33 \\sim C35-C33 \\sim C36-C33 \\sim C22-C21 \\sim C24-C21 \\sim C23-C21
\\sim C43-C41 \\sim C42-C41
 \\sim C44-C41 \\sim C29-C31 \\sim C30-C29 \\sim C32-C29 \\sim C26-C25 \\sim
C27-C25 \\sim C37-C38 \\sim C40-
 C37 \\sim C28-C25 \\sim C39-C37
 with sigma of 0.02
 O23-C25 \\sim O27-C37 \\sim O24-C29 \\sim O25-C41 \\sim O26-C33 \\sim O22-C21
 with sigma of 0.02
 C31-C30 \\sim C30-C32 \\sim C31-C32
 with sigma of 0.02
 C43-C42 \\sim C42-C44 \\sim C43-C44
 with sigma of 0.02
 C38-C40 \\sim C40-C39 \\sim C38-C39
 with sigma of 0.02
 C26-C27 \\sim C27-C28 \\sim C26-C28
 with sigma of 0.02
 C34-C35 \\sim C35-C36 \\sim C34-C36
 with sigma of 0.02
 C22-C24 \\sim C24-C23 \\sim C22-C23
 with sigma of 0.02
 C11-C10 \\sim C10-C12 \\sim C11-C12
 with sigma of 0.02
 C11-C9 \\sim C10-C9 \\sim C12-C9 \\sim C14-C13 \\sim C15-C13 \\sim C16-C13
 with sigma of 0.02
 C15-C14 \\sim C14-C16 \\sim C15-C16
 with sigma of 0.02
 O4-C13 \\sim O4-C9
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Si2 \\sim O22 \\sim O23 \\sim O24 \\sim O25 \\sim O26 \\sim O27 \\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 C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim
C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
O4 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim
C16: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(C52) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C102)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C53) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71)
\\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(O25)=Sof(O26)=Sof(O27)=Sof(C33)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=
 Sof(H44B)=Sof(H44C)=1-FVAR(1)
 Sof(O22)=Sof(O23)=Sof(O24)=Sof(C21)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C25)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(H27C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=FVAR(1)
 Sof(C13)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=1-FVAR(2)
 Sof(C9)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=
 Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,
 H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B),
 C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B),
  C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,
 H99B), C100(H10D,H10E), C101(H10F,H10G), C102(H10H,H10I), C103(H10J,H10K),
 C104(H10L,H10M)
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), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 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), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,
 H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C)
;
_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 0.69421(2) 0.65136(2) 0.20713(2) 0.03231(5) Uani 1 1 d . . . . .
U2 U 0.84013(2) 0.79550(2) 0.23646(2) 0.03692(5) Uani 1 1 d . . . . .
K1 K 0.70255(7) 0.76816(9) 0.32164(7) 0.0716(5) Uani 1 1 d . . . . .
Si1 Si 0.58381(8) 0.63983(9) 0.31882(6) 0.0454(3) Uani 1 1 d . . . . .
Si2 Si 0.79039(8) 0.92301(8) 0.33288(6) 0.0445(3) Uani 1 1 d D U . . .
Si3 Si 0.78612(9) 0.54139(11) 0.13477(10) 0.0768(7) Uani 1 1 d . . . . .
Si4 Si 0.75179(9) 0.47714(9) 0.23141(11) 0.0716(6) Uani 1 1 d . . . . .
Si5 Si 0.57531(9) 0.63205(10) 0.10919(7) 0.0526(4) Uani 1 1 d . . . . .
Si6 Si 0.62269(8) 0.77661(9) 0.12630(6) 0.0470(4) Uani 1 1 d . . . . .
Si7 Si 0.85503(10) 0.91786(11) 0.13629(8) 0.0654(5) Uani 1 1 d . . . . .
Si8 Si 0.92321(10) 0.78153(12) 0.12729(9) 0.0691(6) Uani 1 1 d . . . . .
Si9 Si 0.99100(10) 0.79549(12) 0.29300(10) 0.0770(7) Uani 1 1 d . . . . .
Si10 Si 0.91207(8) 0.67178(9) 0.32226(9) 0.0592(5) Uani 1 1 d . . . . .
O1 O 0.62949(17) 0.65559(19) 0.27401(14) 0.0375(7) Uani 1 1 d . . . . .
O2 O 0.5813(3) 0.5604(2) 0.33766(18) 0.0635(11) Uani 1 1 d . . . . .
O3 O 0.5078(2) 0.6601(2) 0.30934(18) 0.0581(10) Uani 1 1 d . . . . .
O4 O 0.6142(3) 0.6854(3) 0.36552(17) 0.0697(13) Uani 1 1 d D U . . .
O21 O 0.7965(2) 0.8721(2) 0.28875(18) 0.0580(10) Uani 1 1 d . . . . .
O22 O 0.7344(3) 0.9799(3) 0.3334(3) 0.0579(14) Uani 0.706(4) 1 d D U P A 1
O23 O 0.7807(3) 0.8687(3) 0.3811(2) 0.0558(12) Uani 0.706(4) 1 d D U P A 1
O24 O 0.8581(3) 0.9636(3) 0.3455(3) 0.0565(14) Uani 0.706(4) 1 d D U P A 1
O25 O 0.8005(9) 1.0020(6) 0.3079(7) 0.070(2) Uani 0.294(4) 1 d D U P A 2
O26 O 0.7101(5) 0.9195(7) 0.3345(6) 0.052(2) Uani 0.294(4) 1 d D U P A 2
O27 O 0.8236(8) 0.9364(9) 0.3861(5) 0.066(3) Uani 0.294(4) 1 d D U P A 2
N1 N 0.7652(2) 0.7304(2) 0.23211(19) 0.0417(9) Uani 1 1 d . . . . .
N2 N 0.7511(2) 0.5451(3) 0.1913(3) 0.0588(10) Uani 1 1 d . . . . .
N3 N 0.6204(2) 0.6911(3) 0.14127(17) 0.0413(8) Uani 1 1 d . . . . .
N4 N 0.8733(3) 0.8374(3) 0.1574(2) 0.0546(10) Uani 1 1 d . . . . .
N5 N 0.9215(2) 0.7475(3) 0.2902(2) 0.0570(12) Uani 1 1 d . . . . .
C1 C 0.5397(4) 0.5031(4) 0.3232(3) 0.0673(15) Uani 1 1 d . . . . .
C2 C 0.5765(5) 0.4391(4) 0.3392(4) 0.087(2) Uani 1 1 d . . . . .
H2A H 0.549252 0.398398 0.332992 0.130 Uiso 1 1 calc R U . . .
H2B H 0.587871 0.442055 0.374652 0.130 Uiso 1 1 calc R U . . .
H2C H 0.616317 0.435246 0.320250 0.130 Uiso 1 1 calc R U . . .
C3 C 0.5285(4) 0.5039(4) 0.2681(3) 0.0653(16) Uani 1 1 d . . . . .
H3A H 0.570400 0.502204 0.251796 0.098 Uiso 1 1 calc R U . . .
H3B H 0.505487 0.546249 0.258460 0.098 Uiso 1 1 calc R U . . .
H3C H 0.502284 0.463865 0.258107 0.098 Uiso 1 1 calc R U . . .
C4 C 0.4762(5) 0.5090(5) 0.3498(4) 0.091(2) Uani 1 1 d . . . . .
H4A H 0.447935 0.470236 0.340459 0.137 Uiso 1 1 calc R U . . .
H4B H 0.454696 0.552379 0.340452 0.137 Uiso 1 1 calc R U . . .
H4C H 0.484797 0.508372 0.385728 0.137 Uiso 1 1 calc R U . . .
C5 C 0.4759(3) 0.7177(4) 0.2868(3) 0.0678(15) Uani 1 1 d . . . . .
C6 C 0.4068(4) 0.7195(6) 0.3040(5) 0.105(3) Uani 1 1 d . . . . .
H6A H 0.382519 0.755304 0.285775 0.158 Uiso 1 1 calc R U . . .
H6B H 0.406664 0.729656 0.339605 0.158 Uiso 1 1 calc R U . . .
H6C H 0.386192 0.674635 0.297814 0.158 Uiso 1 1 calc R U . . .
C7 C 0.4749(4) 0.7062(4) 0.2307(3) 0.0726(18) Uani 1 1 d . . . . .
H7A H 0.451094 0.663747 0.222641 0.109 Uiso 1 1 calc R U . . .
H7B H 0.519602 0.702250 0.219337 0.109 Uiso 1 1 calc R U . . .
H7C H 0.453434 0.745284 0.214047 0.109 Uiso 1 1 calc R U . . .
C8 C 0.5107(4) 0.7850(4) 0.2988(4) 0.085(2) Uani 1 1 d . . . . .
H8A H 0.484401 0.823719 0.286263 0.128 Uiso 1 1 calc R U . . .
H8B H 0.553038 0.785443 0.283080 0.128 Uiso 1 1 calc R U . . .
H8C H 0.517043 0.789389 0.334836 0.128 Uiso 1 1 calc R U . . .
C9 C 0.5885(7) 0.6905(7) 0.4172(4) 0.079(3) Uani 0.556(15) 1 d D U P B 1
C10 C 0.5244(8) 0.6537(9) 0.4255(6) 0.089(4) Uani 0.556(15) 1 d D U P B 1
H10A H 0.526116 0.607245 0.411413 0.133 Uiso 0.556(15) 1 calc R U P B 1
H10B H 0.488860 0.679603 0.409175 0.133 Uiso 0.556(15) 1 calc R U P B 1
H10C H 0.516806 0.650749 0.461121 0.133 Uiso 0.556(15) 1 calc R U P B 1
C11 C 0.6416(9) 0.6574(9) 0.4494(6) 0.094(4) Uani 0.556(15) 1 d D U P B 1
H11A H 0.629740 0.659742 0.484254 0.141 Uiso 0.556(15) 1 calc R U P B 1
H11B H 0.682665 0.681923 0.444937 0.141 Uiso 0.556(15) 1 calc R U P B 1
H11C H 0.646719 0.609068 0.439634 0.141 Uiso 0.556(15) 1 calc R U P B 1
C12 C 0.5804(10) 0.7660(8) 0.4325(6) 0.089(4) Uani 0.556(15) 1 d D U P B 1
H12A H 0.542929 0.785857 0.414375 0.134 Uiso 0.556(15) 1 calc R U P B 1
H12B H 0.619693 0.791785 0.424686 0.134 Uiso 0.556(15) 1 calc R U P B 1
H12C H 0.573239 0.768505 0.468239 0.134 Uiso 0.556(15) 1 calc R U P B 1
C13 C 0.6216(9) 0.6728(9) 0.4183(5) 0.078(3) Uani 0.444(15) 1 d D U P B 2
C14 C 0.5559(10) 0.6499(11) 0.4351(7) 0.081(4) Uani 0.444(15) 1 d D U P B 2
H14A H 0.545859 0.604437 0.421054 0.122 Uiso 0.444(15) 1 calc R U P B 2
H14B H 0.522882 0.683097 0.423647 0.122 Uiso 0.444(15) 1 calc R U P B 2
H14C H 0.556320 0.647289 0.471349 0.122 Uiso 0.444(15) 1 calc R U P B 2
C15 C 0.6742(10) 0.6223(12) 0.4318(7) 0.092(5) Uani 0.444(15) 1 d D U P B 2
H15A H 0.674727 0.614146 0.467693 0.139 Uiso 0.444(15) 1 calc R U P B 2
H15B H 0.716279 0.640862 0.422252 0.139 Uiso 0.444(15) 1 calc R U P B 2
H15C H 0.665896 0.578757 0.414327 0.139 Uiso 0.444(15) 1 calc R U P B 2
C16 C 0.6374(14) 0.7445(10) 0.4381(8) 0.105(5) Uani 0.444(15) 1 d D U P B 2
H16A H 0.680903 0.758016 0.427845 0.158 Uiso 0.444(15) 1 calc R U P B 2
H16B H 0.636257 0.744172 0.474447 0.158 Uiso 0.444(15) 1 calc R U P B 2
H16C H 0.605324 0.777485 0.424890 0.158 Uiso 0.444(15) 1 calc R U P B 2
C21 C 0.6686(4) 0.9841(5) 0.3159(4) 0.0594(18) Uani 0.706(4) 1 d D U P A 1
C22 C 0.6366(5) 0.9141(5) 0.3126(5) 0.074(3) Uani 0.706(4) 1 d D U P A 1
H22A H 0.644446 0.889162 0.343824 0.112 Uiso 0.706(4) 1 calc R U P A 1
H22B H 0.654877 0.887922 0.285248 0.112 Uiso 0.706(4) 1 calc R U P A 1
H22C H 0.589691 0.919798 0.306708 0.112 Uiso 0.706(4) 1 calc R U P A 1
C23 C 0.6338(5) 1.0290(6) 0.3522(4) 0.080(3) Uani 0.706(4) 1 d D U P A 1
H23A H 0.590962 1.041606 0.338191 0.119 Uiso 0.706(4) 1 calc R U P A 1
H23B H 0.659323 1.070822 0.358654 0.119 Uiso 0.706(4) 1 calc R U P A 1
H23C H 0.628506 1.003752 0.383266 0.119 Uiso 0.706(4) 1 calc R U P A 1
C24 C 0.6686(5) 1.0180(6) 0.2654(4) 0.079(3) Uani 0.706(4) 1 d D U P A 1
H24A H 0.686551 0.986047 0.241184 0.118 Uiso 0.706(4) 1 calc R U P A 1
H24B H 0.695361 1.059785 0.267067 0.118 Uiso 0.706(4) 1 calc R U P A 1
H24C H 0.624014 1.030214 0.255184 0.118 Uiso 0.706(4) 1 calc R U P A 1
C25 C 0.7917(5) 0.8772(5) 0.4339(4) 0.0679(19) Uani 0.706(4) 1 d D U P A 1
C26 C 0.7552(7) 0.9391(6) 0.4521(4) 0.092(3) Uani 0.706(4) 1 d D U P A 1
H26A H 0.773012 0.980958 0.437392 0.138 Uiso 0.706(4) 1 calc R U P A 1
H26B H 0.759647 0.941783 0.488316 0.138 Uiso 0.706(4) 1 calc R U P A 1
H26C H 0.709099 0.934788 0.442394 0.138 Uiso 0.706(4) 1 calc R U P A 1
C27 C 0.7648(6) 0.8136(6) 0.4603(5) 0.086(3) Uani 0.706(4) 1 d D U P A 1
H27A H 0.718985 0.807137 0.450319 0.129 Uiso 0.706(4) 1 calc R U P A 1
H27B H 0.768386 0.820271 0.496246 0.129 Uiso 0.706(4) 1 calc R U P A 1
H27C H 0.789711 0.772808 0.450988 0.129 Uiso 0.706(4) 1 calc R U P A 1
C28 C 0.8626(5) 0.8834(7) 0.4471(5) 0.095(3) Uani 0.706(4) 1 d D U P A 1
H28A H 0.886084 0.844610 0.432787 0.143 Uiso 0.706(4) 1 calc R U P A 1
H28B H 0.868789 0.883034 0.483235 0.143 Uiso 0.706(4) 1 calc R U P A 1
H28C H 0.879371 0.926742 0.433795 0.143 Uiso 0.706(4) 1 calc R U P A 1
C29 C 0.8791(4) 1.0335(4) 0.3360(4) 0.0634(18) Uani 0.706(4) 1 d D U P A 1
C30 C 0.8446(7) 1.0808(6) 0.3723(5) 0.078(3) Uani 0.706(4) 1 d D U P A 1
H30A H 0.797867 1.081222 0.364332 0.117 Uiso 0.706(4) 1 calc R U P A 1
H30B H 0.861931 1.127684 0.369647 0.117 Uiso 0.706(4) 1 calc R U P A 1
H30C H 0.852006 1.063881 0.406252 0.117 Uiso 0.706(4) 1 calc R U P A 1
C31 C 0.8642(5) 1.0521(5) 0.2828(4) 0.072(2) Uani 0.706(4) 1 d D U P A 1
H31A H 0.882812 1.017361 0.260980 0.108 Uiso 0.706(4) 1 calc R U P A 1
H31B H 0.883004 1.097291 0.275556 0.108 Uiso 0.706(4) 1 calc R U P A 1
H31C H 0.816955 1.053909 0.277055 0.108 Uiso 0.706(4) 1 calc R U P A 1
C32 C 0.9516(4) 1.0320(6) 0.3480(5) 0.080(3) Uani 0.706(4) 1 d D U P A 1
H32A H 0.959189 1.012293 0.381131 0.120 Uiso 0.706(4) 1 calc R U P A 1
H32B H 0.968859 1.079031 0.347280 0.120 Uiso 0.706(4) 1 calc R U P A 1
H32C H 0.973452 1.003749 0.323427 0.120 Uiso 0.706(4) 1 calc R U P A 1
C33 C 0.6596(8) 0.9682(9) 0.3446(8) 0.066(3) Uani 0.294(4) 1 d D U P A 2
C34 C 0.5975(10) 0.9276(13) 0.3487(11) 0.088(6) Uani 0.294(4) 1 d D U P A 2
H34A H 0.560653 0.959359 0.350637 0.132 Uiso 0.294(4) 1 calc R U P A 2
H34B H 0.599882 0.898978 0.378647 0.132 Uiso 0.294(4) 1 calc R U P A 2
H34C H 0.591580 0.897979 0.319467 0.132 Uiso 0.294(4) 1 calc R U P A 2
C35 C 0.6499(14) 1.0216(13) 0.3043(10) 0.084(5) Uani 0.294(4) 1 d D U P A 2
H35A H 0.609167 1.012266 0.285844 0.126 Uiso 0.294(4) 1 calc R U P A 2
H35B H 0.686284 1.019602 0.281721 0.126 Uiso 0.294(4) 1 calc R U P A 2
H35C H 0.647952 1.067472 0.319359 0.126 Uiso 0.294(4) 1 calc R U P A 2
C36 C 0.6745(14) 1.0046(14) 0.3932(9) 0.096(6) Uani 0.294(4) 1 d D U P A 2
H36A H 0.671794 1.054518 0.388237 0.144 Uiso 0.294(4) 1 calc R U P A 2
H36B H 0.718413 0.992321 0.405160 0.144 Uiso 0.294(4) 1 calc R U P A 2
H36C H 0.642920 0.990466 0.417803 0.144 Uiso 0.294(4) 1 calc R U P A 2
C37 C 0.8396(10) 0.8849(9) 0.4230(7) 0.068(3) Uani 0.294(4) 1 d D U P A 2
C38 C 0.7871(12) 0.8343(15) 0.4339(11) 0.080(5) Uani 0.294(4) 1 d D U P A 2
H38A H 0.767712 0.817141 0.402691 0.120 Uiso 0.294(4) 1 calc R U P A 2
H38B H 0.753641 0.856842 0.453280 0.120 Uiso 0.294(4) 1 calc R U P A 2
H38C H 0.805697 0.795600 0.452927 0.120 Uiso 0.294(4) 1 calc R U P A 2
C39 C 0.8562(13) 0.9287(16) 0.4675(10) 0.084(6) Uani 0.294(4) 1 d D U P A 2
H39A H 0.816656 0.950513 0.479379 0.126 Uiso 0.294(4) 1 calc R U P A 2
H39B H 0.887406 0.964338 0.458319 0.126 Uiso 0.294(4) 1 calc R U P A 2
H39C H 0.875492 0.899769 0.493832 0.126 Uiso 0.294(4) 1 calc R U P A 2
C40 C 0.8994(11) 0.8474(14) 0.4062(11) 0.079(5) Uani 0.294(4) 1 d D U P A 2
H40A H 0.911906 0.812319 0.430803 0.119 Uiso 0.294(4) 1 calc R U P A 2
H40B H 0.935073 0.880300 0.402746 0.119 Uiso 0.294(4) 1 calc R U P A 2
H40C H 0.889877 0.825217 0.374174 0.119 Uiso 0.294(4) 1 calc R U P A 2
C41 C 0.8491(10) 1.0553(10) 0.3115(9) 0.081(4) Uani 0.294(4) 1 d D U P A 2
C42 C 0.847(2) 1.0989(17) 0.3582(10) 0.097(7) Uani 0.294(4) 1 d D U P A 2
H42A H 0.887962 1.124706 0.362186 0.145 Uiso 0.294(4) 1 calc R U P A 2
H42B H 0.841796 1.068897 0.387039 0.145 Uiso 0.294(4) 1 calc R U P A 2
H42C H 0.810675 1.131203 0.355588 0.145 Uiso 0.294(4) 1 calc R U P A 2
C43 C 0.8360(16) 1.1016(14) 0.2673(10) 0.092(5) Uani 0.294(4) 1 d D U P A 2
H43A H 0.789179 1.110460 0.263727 0.138 Uiso 0.294(4) 1 calc R U P A 2
H43B H 0.851166 1.079093 0.237204 0.138 Uiso 0.294(4) 1 calc R U P A 2
H43C H 0.859073 1.145372 0.272158 0.138 Uiso 0.294(4) 1 calc R U P A 2
C44 C 0.9159(12) 1.0241(13) 0.3084(12) 0.087(5) Uani 0.294(4) 1 d D U P A 2
H44A H 0.947982 1.060712 0.303806 0.131 Uiso 0.294(4) 1 calc R U P A 2
H44B H 0.916791 0.992168 0.280285 0.131 Uiso 0.294(4) 1 calc R U P A 2
H44C H 0.926478 0.999056 0.339167 0.131 Uiso 0.294(4) 1 calc R U P A 2
C51 C 0.7751(4) 0.6262(4) 0.1032(3) 0.0753(17) Uani 1 1 d . . . . .
H51A H 0.728649 0.635513 0.098032 0.113 Uiso 1 1 calc R U . . .
H51B H 0.796291 0.625149 0.071142 0.113 Uiso 1 1 calc R U . . .
H51C H 0.794739 0.662574 0.123975 0.113 Uiso 1 1 calc R U . . .
C52 C 0.7486(5) 0.4744(5) 0.0922(4) 0.101(3) Uani 1 1 d . U . . .
H52A H 0.756281 0.428454 0.106200 0.152 Uiso 1 1 calc R U . . .
H52B H 0.768200 0.477398 0.059573 0.152 Uiso 1 1 calc R U . . .
H52C H 0.701655 0.482581 0.088651 0.152 Uiso 1 1 calc R U . . .
C53 C 0.8763(4) 0.5223(5) 0.1362(4) 0.094(3) Uani 1 1 d . U . . .
H53A H 0.897516 0.547467 0.163658 0.141 Uiso 1 1 calc R U . . .
H53B H 0.894893 0.536803 0.104790 0.141 Uiso 1 1 calc R U . . .
H53C H 0.883191 0.472722 0.140799 0.141 Uiso 1 1 calc R U . . .
C54 C 0.7408(4) 0.5078(4) 0.2957(4) 0.0759(17) Uani 1 1 d . . . . .
H54A H 0.777078 0.537948 0.305532 0.114 Uiso 1 1 calc R U . . .
H54B H 0.739488 0.468213 0.318157 0.114 Uiso 1 1 calc R U . . .
H54C H 0.699874 0.533497 0.297277 0.114 Uiso 1 1 calc R U . . .
C55 C 0.6866(4) 0.4112(4) 0.2164(4) 0.085(3) Uani 1 1 d . . . . .
H55A H 0.644205 0.434130 0.213592 0.127 Uiso 1 1 calc R U . . .
H55B H 0.685751 0.376678 0.242909 0.127 Uiso 1 1 calc R U . . .
H55C H 0.695938 0.388533 0.184918 0.127 Uiso 1 1 calc R U . . .
C56 C 0.8295(4) 0.4254(5) 0.2350(4) 0.096(3) Uani 1 1 d . U . . .
H56A H 0.837233 0.404504 0.202615 0.144 Uiso 1 1 calc R U . . .
H56B H 0.825648 0.389069 0.259985 0.144 Uiso 1 1 calc R U . . .
H56C H 0.865892 0.455760 0.244258 0.144 Uiso 1 1 calc R U . . .
C57 C 0.5798(4) 0.5460(4) 0.1404(3) 0.0652(17) Uani 1 1 d . . . . .
H57A H 0.625402 0.533645 0.146930 0.098 Uiso 1 1 calc R U . . .
H57B H 0.559209 0.511174 0.118839 0.098 Uiso 1 1 calc R U . . .
H57C H 0.557059 0.548083 0.171834 0.098 Uiso 1 1 calc R U . . .
C58 C 0.4861(4) 0.6513(5) 0.1023(3) 0.081(2) Uani 1 1 d . . . . .
H58A H 0.470032 0.668014 0.133988 0.121 Uiso 1 1 calc R U . . .
H58B H 0.462681 0.609211 0.092608 0.121 Uiso 1 1 calc R U . . .
H58C H 0.479068 0.686618 0.076783 0.121 Uiso 1 1 calc R U . . .
C59 C 0.6027(5) 0.6175(5) 0.0434(3) 0.085(2) Uani 1 1 d . . . . .
H59A H 0.601454 0.661331 0.025259 0.127 Uiso 1 1 calc R U . . .
H59B H 0.573505 0.584431 0.026662 0.127 Uiso 1 1 calc R U . . .
H59C H 0.647106 0.599391 0.044185 0.127 Uiso 1 1 calc R U . . .
C60 C 0.5507(4) 0.8091(4) 0.0886(3) 0.0639(17) Uani 1 1 d . . . . .
H60A H 0.547167 0.783411 0.057377 0.096 Uiso 1 1 calc R U . . .
H60B H 0.556499 0.858176 0.081570 0.096 Uiso 1 1 calc R U . . .
H60C H 0.511073 0.802505 0.107340 0.096 Uiso 1 1 calc R U . . .
C61 C 0.6263(4) 0.8308(3) 0.1839(3) 0.0572(15) Uani 1 1 d . . . . .
H61A H 0.585680 0.825518 0.201701 0.086 Uiso 1 1 calc R U . . .
H61B H 0.632067 0.879223 0.174853 0.086 Uiso 1 1 calc R U . . .
H61C H 0.662898 0.815834 0.205306 0.086 Uiso 1 1 calc R U . . .
C62 C 0.6957(4) 0.7996(4) 0.0890(3) 0.0630(17) Uani 1 1 d . . . . .
H62A H 0.735465 0.790122 0.108634 0.094 Uiso 1 1 calc R U . . .
H62B H 0.694007 0.848631 0.080381 0.094 Uiso 1 1 calc R U . . .
H62C H 0.695490 0.771986 0.058561 0.094 Uiso 1 1 calc R U . . .
C63 C 0.7811(4) 0.9502(4) 0.1686(3) 0.0697(18) Uani 1 1 d . . . . .
H63A H 0.744895 0.918165 0.162625 0.104 Uiso 1 1 calc R U . . .
H63B H 0.769230 0.995796 0.155705 0.104 Uiso 1 1 calc R U . . .
H63C H 0.790708 0.953364 0.204343 0.104 Uiso 1 1 calc R U . . .
C64 C 0.8372(5) 0.9239(5) 0.0683(3) 0.091(3) Uani 1 1 d . . . . .
H64A H 0.877271 0.916182 0.050252 0.137 Uiso 1 1 calc R U . . .
H64B H 0.820035 0.969796 0.060270 0.137 Uiso 1 1 calc R U . . .
H64C H 0.804983 0.888924 0.058504 0.137 Uiso 1 1 calc R U . . .
C65 C 0.9231(4) 0.9819(4) 0.1481(4) 0.081(2) Uani 1 1 d . . . . .
H65A H 0.929027 0.989368 0.183845 0.121 Uiso 1 1 calc R U . . .
H65B H 0.912008 1.025705 0.131812 0.121 Uiso 1 1 calc R U . . .
H65C H 0.963410 0.963856 0.134621 0.121 Uiso 1 1 calc R U . . .
C66 C 0.8942(5) 0.7587(6) 0.0627(3) 0.097(3) Uani 1 1 d . . . . .
H66A H 0.911944 0.713687 0.053575 0.145 Uiso 1 1 calc R U . . .
H66B H 0.909020 0.793735 0.039453 0.145 Uiso 1 1 calc R U . . .
H66C H 0.846639 0.756615 0.061424 0.145 Uiso 1 1 calc R U . . .
C67 C 0.9285(4) 0.7002(4) 0.1635(4) 0.078(2) Uani 1 1 d . . . . .
H67A H 0.950367 0.709022 0.195580 0.116 Uiso 1 1 calc R U . . .
H67B H 0.953188 0.665955 0.145081 0.116 Uiso 1 1 calc R U . . .
H67C H 0.884560 0.682603 0.168851 0.116 Uiso 1 1 calc R U . . .
C68 C 1.0099(4) 0.8141(5) 0.1220(4) 0.091(3) Uani 1 1 d . . . . .
H68A H 1.011022 0.850546 0.096884 0.136 Uiso 1 1 calc R U . . .
H68B H 1.038046 0.775985 0.112203 0.136 Uiso 1 1 calc R U . . .
H68C H 1.025200 0.832425 0.154064 0.136 Uiso 1 1 calc R U . . .
C69 C 0.9768(4) 0.8770(4) 0.2578(3) 0.0702(19) Uani 1 1 d . . . . .
H69A H 0.968799 0.866360 0.222665 0.105 Uiso 1 1 calc R U . . .
H69B H 1.015195 0.906642 0.261466 0.105 Uiso 1 1 calc R U . . .
H69C H 0.938956 0.900855 0.270878 0.105 Uiso 1 1 calc R U . . .
C70 C 1.0159(5) 0.8281(6) 0.3569(4) 0.110(3) Uani 1 1 d . U . . .
H70A H 1.040649 0.870980 0.353767 0.166 Uiso 1 1 calc R U . . .
H70B H 1.043072 0.793449 0.373936 0.166 Uiso 1 1 calc R U . . .
H70C H 0.977041 0.836767 0.376084 0.166 Uiso 1 1 calc R U . . .
C71 C 1.0611(4) 0.7507(5) 0.2656(4) 0.098(2) Uani 1 1 d . U . . .
H71A H 1.068847 0.706925 0.282982 0.147 Uiso 1 1 calc R U . . .
H71B H 1.099943 0.779734 0.269056 0.147 Uiso 1 1 calc R U . . .
H71C H 1.051661 0.741654 0.230408 0.147 Uiso 1 1 calc R U . . .
C72 C 0.8302(3) 0.6697(4) 0.3508(3) 0.071(2) Uani 1 1 d . . . . .
H72A H 0.823109 0.712876 0.368689 0.106 Uiso 1 1 calc R U . . .
H72C H 0.828218 0.630909 0.373933 0.106 Uiso 1 1 calc R U . . .
H72B H 0.796551 0.664289 0.324658 0.106 Uiso 1 1 calc R U . . .
C73 C 0.9179(4) 0.5946(4) 0.2813(4) 0.079(2) Uani 1 1 d . . . . .
H73A H 0.881418 0.594538 0.257171 0.118 Uiso 1 1 calc R U . . .
H73B H 0.916462 0.552721 0.301533 0.118 Uiso 1 1 calc R U . . .
H73C H 0.958936 0.596096 0.263754 0.118 Uiso 1 1 calc R U . . .
C74 C 0.9722(4) 0.6580(5) 0.3753(4) 0.086(2) Uani 1 1 d . . . . .
H74A H 1.016477 0.658356 0.362798 0.129 Uiso 1 1 calc R U . . .
H74B H 0.963828 0.613436 0.391049 0.129 Uiso 1 1 calc R U . . .
H74C H 0.967714 0.694909 0.399771 0.129 Uiso 1 1 calc R U . . .
K2 K 0.76511(10) 0.29179(10) 0.49622(6) 0.0739(5) Uani 1 1 d . . . . .
O31 O 0.6700(4) 0.1970(4) 0.5086(3) 0.117(2) Uani 1 1 d D . . . .
O32 O 0.6684(4) 0.3804(4) 0.5185(3) 0.1077(19) Uani 1 1 d D . . . .
O33 O 0.7400(4) 0.2933(4) 0.3980(3) 0.108(2) Uani 1 1 d D . . . .
O34 O 0.8362(4) 0.4079(4) 0.4825(3) 0.1066(19) Uani 1 1 d D . . . .
O35 O 0.8621(4) 0.1971(4) 0.4900(3) 0.121(2) Uani 1 1 d D . . . .
O36 O 0.7975(5) 0.2906(4) 0.5916(3) 0.116(2) Uani 1 1 d D . . . .
C81 C 0.6606(5) 0.1303(5) 0.4889(4) 0.098(2) Uani 1 1 d D . . . .
H81A H 0.700663 0.102557 0.493677 0.117 Uiso 1 1 calc R U . . .
H81B H 0.649876 0.132924 0.452948 0.117 Uiso 1 1 calc R U . . .
C82 C 0.6051(6) 0.0972(6) 0.5160(4) 0.116(3) Uani 1 1 d D U . . .
H82A H 0.568206 0.087262 0.492737 0.140 Uiso 1 1 calc R U . . .
H82B H 0.619393 0.053709 0.532003 0.140 Uiso 1 1 calc R U . . .
C83 C 0.5865(8) 0.1476(7) 0.5530(6) 0.157(5) Uani 1 1 d D . . . .
H83A H 0.538767 0.154270 0.552029 0.188 Uiso 1 1 calc R U . . .
H83B H 0.600077 0.131875 0.586683 0.188 Uiso 1 1 calc R U . . .
C84 C 0.6191(8) 0.2108(7) 0.5408(7) 0.184(8) Uani 1 1 d D . . . .
H84A H 0.587810 0.243128 0.524744 0.220 Uiso 1 1 calc R U . . .
H84B H 0.636761 0.232768 0.571491 0.220 Uiso 1 1 calc R U . . .
C85 C 0.6212(7) 0.3973(8) 0.4821(5) 0.143(5) Uani 1 1 d D . . . .
H85A H 0.587995 0.360558 0.478827 0.172 Uiso 1 1 calc R U . . .
H85B H 0.641195 0.404406 0.449538 0.172 Uiso 1 1 calc R U . . .
C86 C 0.5913(6) 0.4638(7) 0.5006(5) 0.137(4) Uani 1 1 d D . . . .
H86A H 0.582354 0.495805 0.472651 0.165 Uiso 1 1 calc R U . . .
H86B H 0.549975 0.454212 0.517277 0.165 Uiso 1 1 calc R U . . .
C87 C 0.6404(7) 0.4941(7) 0.5365(5) 0.142(4) Uani 1 1 d D . . . .
H87A H 0.671447 0.524421 0.519540 0.171 Uiso 1 1 calc R U . . .
H87B H 0.619266 0.520331 0.563081 0.171 Uiso 1 1 calc R U . . .
C88 C 0.6726(8) 0.4313(6) 0.5561(5) 0.139(5) Uani 1 1 d D . . . .
H88A H 0.718742 0.441039 0.564997 0.167 Uiso 1 1 calc R U . . .
H88B H 0.650792 0.415077 0.586219 0.167 Uiso 1 1 calc R U . . .
C89 C 0.7932(5) 0.2894(7) 0.3660(4) 0.112(4) Uani 1 1 d D . . . .
H89A H 0.827507 0.259054 0.380339 0.135 Uiso 1 1 calc R U . . .
H89B H 0.811974 0.335767 0.360867 0.135 Uiso 1 1 calc R U . . .
C90 C 0.7676(6) 0.2608(8) 0.3181(4) 0.123(4) Uani 1 1 d D . . . .
H90A H 0.765664 0.296832 0.292072 0.148 Uiso 1 1 calc R U . . .
H90B H 0.795249 0.222459 0.306700 0.148 Uiso 1 1 calc R U . . .
C91 C 0.7024(6) 0.2362(9) 0.3293(5) 0.157(6) Uani 1 1 d D . . . .
H91A H 0.671623 0.246606 0.301395 0.189 Uiso 1 1 calc R U . . .
H91B H 0.702892 0.185812 0.334796 0.189 Uiso 1 1 calc R U . . .
C92 C 0.6833(5) 0.2715(7) 0.3735(4) 0.117(3) Uani 1 1 d D . . . .
H92A H 0.655402 0.311574 0.364758 0.140 Uiso 1 1 calc R U . . .
H92B H 0.658570 0.240135 0.394896 0.140 Uiso 1 1 calc R U . . .
C93 C 0.8126(5) 0.4555(6) 0.4457(4) 0.101(3) Uani 1 1 d D . . . .
H93A H 0.792622 0.496253 0.461195 0.121 Uiso 1 1 calc R U . . .
H93B H 0.780183 0.433395 0.422999 0.121 Uiso 1 1 calc R U . . .
C94 C 0.8728(5) 0.4751(6) 0.4186(4) 0.102(3) Uani 1 1 d D . . . .
H94A H 0.883666 0.439877 0.393655 0.123 Uiso 1 1 calc R U . . .
H94B H 0.867321 0.520236 0.401936 0.123 Uiso 1 1 calc R U . . .
C95 C 0.9239(5) 0.4787(5) 0.4589(4) 0.094(2) Uani 1 1 d D . . . .
H95A H 0.923711 0.523962 0.475747 0.113 Uiso 1 1 calc R U . . .
H95B H 0.967640 0.469963 0.445882 0.113 Uiso 1 1 calc R U . . .
C96 C 0.9033(5) 0.4212(5) 0.4935(4) 0.091(2) Uani 1 1 d D . . . .
H96A H 0.929547 0.379305 0.487998 0.110 Uiso 1 1 calc R U . . .
H96B H 0.909582 0.435643 0.528536 0.110 Uiso 1 1 calc R U . . .
C97 C 0.9293(6) 0.2123(6) 0.4951(6) 0.131(4) Uani 1 1 d D . . . .
H97A H 0.939541 0.233543 0.527725 0.157 Uiso 1 1 calc R U . . .
H97B H 0.942819 0.244170 0.468631 0.157 Uiso 1 1 calc R U . . .
C98 C 0.9628(6) 0.1443(6) 0.4905(5) 0.117(3) Uani 1 1 d D . . . .
H98A H 0.967742 0.131378 0.455341 0.140 Uiso 1 1 calc R U . . .
H98B H 1.006136 0.144981 0.507416 0.140 Uiso 1 1 calc R U . . .
C99 C 0.9179(6) 0.0965(6) 0.5157(5) 0.123(3) Uani 1 1 d D . . . .
H99A H 0.915129 0.051701 0.498281 0.147 Uiso 1 1 calc R U . . .
H99B H 0.932217 0.088562 0.550605 0.147 Uiso 1 1 calc R U . . .
C100 C 0.8549(7) 0.1327(7) 0.5131(7) 0.166(7) Uani 1 1 d D . . . .
H10D H 0.822703 0.104673 0.494055 0.199 Uiso 1 1 calc R U . . .
H10E H 0.838644 0.139336 0.546990 0.199 Uiso 1 1 calc R U . . .
C101 C 0.8190(5) 0.3454(5) 0.6203(4) 0.097(3) Uani 1 1 d D . . . .
H10F H 0.810542 0.389770 0.603282 0.116 Uiso 1 1 calc R U . . .
H10G H 0.866108 0.341457 0.628354 0.116 Uiso 1 1 calc R U . . .
C102 C 0.7789(8) 0.3392(6) 0.6673(5) 0.134(4) Uani 1 1 d D U . . .
H10H H 0.803678 0.356220 0.696829 0.161 Uiso 1 1 calc R U . . .
H10I H 0.737688 0.365303 0.663809 0.161 Uiso 1 1 calc R U . . .
C103 C 0.7663(5) 0.2639(6) 0.6712(4) 0.104(3) Uani 1 1 d D . . . .
H10J H 0.793562 0.243003 0.697995 0.125 Uiso 1 1 calc R U . . .
H10K H 0.719976 0.254885 0.677839 0.125 Uiso 1 1 calc R U . . .
C104 C 0.7836(8) 0.2361(6) 0.6224(4) 0.135(4) Uani 1 1 d D U . . .
H10L H 0.821882 0.205462 0.626101 0.162 Uiso 1 1 calc R U . . .
H10M H 0.746906 0.208889 0.608108 0.162 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 K1 3.8308(14) . ?
U1 O1 2.274(4) . ?
U1 N1 2.210(4) . ?
U1 N2 2.415(5) . ?
U1 N3 2.429(5) . ?
U2 K1 3.7340(14) . ?
U2 Si8 3.457(2) . ?
U2 Si9 3.420(2) . ?
U2 O21 2.253(4) . ?
U2 N1 1.995(4) . ?
U2 N4 2.398(6) . ?
U2 N5 2.374(5) . ?
K1 Si1 3.489(2) . ?
K1 Si2 3.516(2) . ?
K1 O1 2.928(4) . ?
K1 O4 2.721(5) . ?
K1 O21 2.947(5) . ?
K1 O23 2.970(6) . ?
K1 O26 2.961(13) . ?
K1 N1 2.864(5) . ?
Si1 O1 1.582(4) . ?
Si1 O2 1.625(5) . ?
Si1 O3 1.626(5) . ?
Si1 O4 1.648(5) . ?
Si2 O21 1.555(4) . ?
Si2 O22 1.597(6) . ?
Si2 O23 1.690(6) . ?
Si2 O24 1.628(6) . ?
Si2 O25 1.690(12) . ?
Si2 O26 1.655(11) . ?
Si2 O27 1.593(11) . ?
Si3 N2 1.707(7) . ?
Si3 C51 1.864(10) . ?
Si3 C52 1.886(8) . ?
Si3 C53 1.892(8) . ?
Si4 N2 1.705(7) . ?
Si4 C54 1.852(10) . ?
Si4 C55 1.890(7) . ?
Si4 C56 1.888(8) . ?
Si5 N3 1.696(5) . ?
Si5 C57 1.872(8) . ?
Si5 C58 1.877(8) . ?
Si5 C59 1.898(8) . ?
Si6 N3 1.709(5) . ?
Si6 C60 1.880(7) . ?
Si6 C61 1.876(7) . ?
Si6 C62 1.885(7) . ?
Si7 N4 1.700(6) . ?
Si7 C63 1.882(8) . ?
Si7 C64 1.864(9) . ?
Si7 C65 1.893(8) . ?
Si8 N4 1.715(6) . ?
Si8 C66 1.878(9) . ?
Si8 C67 1.858(9) . ?
Si8 C68 1.901(8) . ?
Si9 N5 1.707(5) . ?
Si9 C69 1.863(8) . ?
Si9 C70 1.893(10) . ?
Si9 C71 1.856(10) . ?
Si10 N5 1.719(6) . ?
Si10 C72 1.871(7) . ?
Si10 C73 1.866(9) . ?
Si10 C74 1.885(8) . ?
O2 C1 1.450(8) . ?
O3 C5 1.423(9) . ?
O4 C9 1.509(13) . ?
O4 C13 1.449(14) . ?
O22 C21 1.424(9) . ?
O23 C25 1.445(10) . ?
O24 C29 1.448(9) . ?
O25 C41 1.441(15) . ?
O26 C33 1.437(14) . ?
O27 C37 1.442(15) . ?
C1 C2 1.511(12) . ?
C1 C3 1.496(10) . ?
C1 C4 1.513(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 1.510(10) . ?
C5 C7 1.530(12) . ?
C5 C8 1.521(11) . ?
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 1.523(13) . ?
C9 C11 1.518(13) . ?
C9 C12 1.532(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.503(14) . ?
C13 C15 1.498(15) . ?
C13 C16 1.522(14) . ?
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 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 C22 1.511(10) . ?
C21 C23 1.507(10) . ?
C21 C24 1.512(11) . ?
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 1.505(11) . ?
C25 C27 1.536(11) . ?
C25 C28 1.497(11) . ?
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 1.533(11) . ?
C29 C31 1.503(11) . ?
C29 C32 1.517(10) . ?
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 . ?
C33 C34 1.508(14) . ?
C33 C35 1.510(14) . ?
C33 C36 1.514(14) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.496(14) . ?
C37 C39 1.501(14) . ?
C37 C40 1.509(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.519(15) . ?
C41 C43 1.512(15) . ?
C41 C44 1.508(15) . ?
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 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
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 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
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 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
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 H72C 0.9800 . ?
C72 H72B 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
K2 O31 2.714(7) . ?
K2 O32 2.711(8) . ?
K2 O33 2.684(7) . ?
K2 O34 2.718(7) . ?
K2 O35 2.722(9) . ?
K2 O36 2.638(7) . ?
O31 C81 1.410(10) . ?
O31 C84 1.406(13) . ?
O32 C85 1.402(11) . ?
O32 C88 1.416(11) . ?
O33 C89 1.416(11) . ?
O33 C92 1.391(10) . ?
O34 C93 1.431(10) . ?
O34 C96 1.428(10) . ?
O35 C97 1.418(12) . ?
O35 C100 1.405(12) . ?
O36 C101 1.382(10) . ?
O36 C104 1.380(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.514(12) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.456(14) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.442(13) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.519(14) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.501(14) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.479(13) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.489(12) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.464(13) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.440(13) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.505(11) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.490(12) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.522(11) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.494(13) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.487(13) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.474(13) . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C101 C102 1.537(12) . ?
C102 H10H 0.9900 . ?
C102 H10I 0.9900 . ?
C102 C103 1.488(13) . ?
C103 H10J 0.9900 . ?
C103 H10K 0.9900 . ?
C103 C104 1.474(13) . ?
C104 H10L 0.9900 . ?
C104 H10M 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 K1 49.69(9) . . ?
O1 U1 N2 117.95(18) . . ?
O1 U1 N3 101.56(14) . . ?
N1 U1 K1 47.88(12) . . ?
N1 U1 O1 97.46(15) . . ?
N1 U1 N2 109.09(16) . . ?
N1 U1 N3 113.35(17) . . ?
N2 U1 K1 129.55(16) . . ?
N2 U1 N3 115.98(19) . . ?
N3 U1 K1 114.47(12) . . ?
Si8 U2 K1 156.17(4) . . ?
Si9 U2 K1 114.85(6) . . ?
Si9 U2 Si8 85.13(6) . . ?
O21 U2 K1 52.11(12) . . ?
O21 U2 Si8 143.17(13) . . ?
O21 U2 Si9 95.40(13) . . ?
O21 U2 N4 117.45(19) . . ?
O21 U2 N5 99.4(2) . . ?
N1 U2 K1 49.28(13) . . ?
N1 U2 Si8 107.49(14) . . ?
N1 U2 Si9 135.79(15) . . ?
N1 U2 O21 97.65(17) . . ?
N1 U2 N4 113.67(19) . . ?
N1 U2 N5 108.55(19) . . ?
N4 U2 K1 146.56(14) . . ?
N4 U2 Si8 27.10(15) . . ?
N4 U2 Si9 96.83(14) . . ?
N5 U2 K1 95.88(15) . . ?
N5 U2 Si8 97.59(16) . . ?
N5 U2 Si9 27.38(13) . . ?
N5 U2 N4 117.6(2) . . ?
U2 K1 U1 66.77(2) . . ?
Si1 K1 U1 62.91(4) . . ?
Si1 K1 U2 129.12(5) . . ?
Si1 K1 Si2 166.00(6) . . ?
Si2 K1 U1 125.91(5) . . ?
Si2 K1 U2 62.26(4) . . ?
O1 K1 U1 36.31(7) . . ?
O1 K1 U2 103.01(8) . . ?
O1 K1 Si1 26.76(8) . . ?
O1 K1 Si2 158.74(10) . . ?
O1 K1 O21 135.36(13) . . ?
O1 K1 O23 172.13(16) . . ?
O1 K1 O26 144.7(3) . . ?
O4 K1 U1 89.19(11) . . ?
O4 K1 U2 151.48(13) . . ?
O4 K1 Si1 27.37(10) . . ?
O4 K1 Si2 144.61(12) . . ?
O4 K1 O1 53.79(12) . . ?
O4 K1 O21 170.58(14) . . ?
O4 K1 O23 120.75(17) . . ?
O4 K1 O26 124.6(3) . . ?
O4 K1 N1 122.50(15) . . ?
O21 K1 U1 100.20(9) . . ?
O21 K1 U2 37.11(8) . . ?
O21 K1 Si1 161.24(11) . . ?
O21 K1 Si2 25.98(9) . . ?
O21 K1 O23 50.44(15) . . ?
O21 K1 O26 47.5(3) . . ?
O23 K1 U1 146.65(14) . . ?
O23 K1 U2 80.23(13) . . ?
O23 K1 Si1 148.12(14) . . ?
O23 K1 Si2 28.66(12) . . ?
O26 K1 U1 133.0(3) . . ?
O26 K1 U2 83.9(3) . . ?
O26 K1 Si1 138.2(2) . . ?
O26 K1 Si2 28.0(2) . . ?
N1 K1 U1 34.91(9) . . ?
N1 K1 U2 31.87(9) . . ?
N1 K1 Si1 97.50(10) . . ?
N1 K1 Si2 92.81(10) . . ?
N1 K1 O1 71.15(12) . . ?
N1 K1 O21 66.86(12) . . ?
N1 K1 O23 111.94(16) . . ?
N1 K1 O26 109.2(3) . . ?
O1 Si1 K1 56.46(14) . . ?
O1 Si1 O2 116.6(3) . . ?
O1 Si1 O3 115.0(2) . . ?
O1 Si1 O4 105.0(2) . . ?
O2 Si1 K1 134.38(19) . . ?
O2 Si1 O3 103.9(3) . . ?
O2 Si1 O4 106.6(3) . . ?
O3 Si1 K1 120.06(19) . . ?
O3 Si1 O4 109.5(3) . . ?
O4 Si1 K1 49.41(18) . . ?
O21 Si2 K1 56.13(19) . . ?
O21 Si2 O22 121.3(3) . . ?
O21 Si2 O23 101.9(3) . . ?
O21 Si2 O24 112.4(3) . . ?
O21 Si2 O25 105.0(7) . . ?
O21 Si2 O26 95.5(5) . . ?
O21 Si2 O27 138.7(7) . . ?
O22 Si2 K1 102.9(2) . . ?
O22 Si2 O23 108.9(4) . . ?
O22 Si2 O24 106.1(3) . . ?
O23 Si2 K1 57.4(2) . . ?
O24 Si2 K1 150.1(2) . . ?
O24 Si2 O23 105.1(3) . . ?
O25 Si2 K1 144.1(6) . . ?
O26 Si2 K1 57.0(5) . . ?
O26 Si2 O25 100.5(8) . . ?
O27 Si2 K1 115.0(6) . . ?
O27 Si2 O25 99.1(9) . . ?
O27 Si2 O26 112.6(9) . . ?
N2 Si3 C51 108.8(3) . . ?
N2 Si3 C52 113.4(4) . . ?
N2 Si3 C53 115.4(4) . . ?
C51 Si3 C52 106.8(5) . . ?
C51 Si3 C53 106.8(4) . . ?
C52 Si3 C53 105.2(4) . . ?
N2 Si4 C54 110.2(3) . . ?
N2 Si4 C55 113.3(4) . . ?
N2 Si4 C56 115.8(4) . . ?
C54 Si4 C55 108.2(4) . . ?
C54 Si4 C56 104.4(4) . . ?
C56 Si4 C55 104.2(4) . . ?
N3 Si5 C57 110.7(3) . . ?
N3 Si5 C58 115.8(4) . . ?
N3 Si5 C59 113.9(3) . . ?
C57 Si5 C58 104.9(4) . . ?
C57 Si5 C59 106.0(4) . . ?
C58 Si5 C59 104.6(4) . . ?
N3 Si6 C60 115.3(3) . . ?
N3 Si6 C61 110.4(3) . . ?
N3 Si6 C62 112.5(3) . . ?
C60 Si6 C62 105.0(3) . . ?
C61 Si6 C60 105.8(3) . . ?
C61 Si6 C62 107.2(3) . . ?
N4 Si7 C63 108.9(3) . . ?
N4 Si7 C64 115.0(4) . . ?
N4 Si7 C65 113.1(3) . . ?
C63 Si7 C65 107.9(4) . . ?
C64 Si7 C63 107.2(4) . . ?
C64 Si7 C65 104.3(4) . . ?
N4 Si8 U2 39.6(2) . . ?
N4 Si8 C66 114.2(4) . . ?
N4 Si8 C67 108.4(3) . . ?
N4 Si8 C68 113.7(4) . . ?
C66 Si8 U2 131.0(3) . . ?
C66 Si8 C68 106.4(4) . . ?
C67 Si8 U2 69.0(3) . . ?
C67 Si8 C66 107.4(5) . . ?
C67 Si8 C68 106.3(4) . . ?
C68 Si8 U2 121.7(3) . . ?
N5 Si9 U2 39.77(19) . . ?
N5 Si9 C69 108.8(3) . . ?
N5 Si9 C70 115.3(4) . . ?
N5 Si9 C71 112.8(4) . . ?
C69 Si9 U2 69.3(2) . . ?
C69 Si9 C70 102.4(4) . . ?
C70 Si9 U2 128.7(4) . . ?
C71 Si9 U2 121.9(4) . . ?
C71 Si9 C69 107.9(4) . . ?
C71 Si9 C70 109.0(5) . . ?
N5 Si10 C72 109.9(3) . . ?
N5 Si10 C73 112.3(4) . . ?
N5 Si10 C74 115.0(3) . . ?
C72 Si10 C74 105.3(4) . . ?
C73 Si10 C72 107.4(4) . . ?
C73 Si10 C74 106.4(4) . . ?
U1 O1 K1 94.01(12) . . ?
Si1 O1 U1 166.7(2) . . ?
Si1 O1 K1 96.79(17) . . ?
C1 O2 Si1 131.9(5) . . ?
C5 O3 Si1 133.4(4) . . ?
Si1 O4 K1 103.2(2) . . ?
C9 O4 K1 128.2(5) . . ?
C9 O4 Si1 127.3(6) . . ?
C13 O4 K1 118.3(7) . . ?
C13 O4 Si1 133.5(7) . . ?
U2 O21 K1 90.78(14) . . ?
Si2 O21 U2 160.1(3) . . ?
Si2 O21 K1 97.9(2) . . ?
C21 O22 Si2 135.8(5) . . ?
Si2 O23 K1 93.9(2) . . ?
C25 O23 K1 132.4(5) . . ?
C25 O23 Si2 131.9(6) . . ?
C29 O24 Si2 132.4(6) . . ?
C41 O25 Si2 135.8(15) . . ?
Si2 O26 K1 95.0(5) . . ?
C33 O26 K1 129.7(10) . . ?
C33 O26 Si2 134.9(12) . . ?
C37 O27 Si2 126.4(13) . . ?
U1 N1 K1 97.21(16) . . ?
U2 N1 U1 163.9(3) . . ?
U2 N1 K1 98.86(17) . . ?
Si3 N2 U1 114.4(3) . . ?
Si4 N2 U1 122.9(3) . . ?
Si4 N2 Si3 122.5(3) . . ?
Si5 N3 U1 118.7(3) . . ?
Si5 N3 Si6 123.6(3) . . ?
Si6 N3 U1 117.4(2) . . ?
Si7 N4 U2 122.9(3) . . ?
Si7 N4 Si8 123.5(3) . . ?
Si8 N4 U2 113.3(3) . . ?
Si9 N5 U2 112.9(3) . . ?
Si9 N5 Si10 123.4(3) . . ?
Si10 N5 U2 123.7(3) . . ?
O2 C1 C2 105.5(6) . . ?
O2 C1 C3 109.4(6) . . ?
O2 C1 C4 108.9(7) . . ?
C2 C1 C4 111.1(7) . . ?
C3 C1 C2 110.7(7) . . ?
C3 C1 C4 111.0(7) . . ?
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 108.3(7) . . ?
O3 C5 C7 107.5(6) . . ?
O3 C5 C8 112.1(7) . . ?
C6 C5 C7 108.7(8) . . ?
C6 C5 C8 110.9(8) . . ?
C8 C5 C7 109.2(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 115.6(10) . . ?
O4 C9 C11 103.6(11) . . ?
O4 C9 C12 110.8(10) . . ?
C10 C9 C12 107.8(10) . . ?
C11 C9 C10 109.3(10) . . ?
C11 C9 C12 109.5(10) . . ?
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 . . ?
O4 C13 C14 106.0(12) . . ?
O4 C13 C15 113.8(13) . . ?
O4 C13 C16 101.9(12) . . ?
C14 C13 C16 110.5(11) . . ?
C15 C13 C14 112.5(11) . . ?
C15 C13 C16 111.5(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O22 C21 C22 112.2(8) . . ?
O22 C21 C23 106.4(8) . . ?
O22 C21 C24 107.3(8) . . ?
C22 C21 C24 110.6(8) . . ?
C23 C21 C22 110.1(8) . . ?
C23 C21 C24 110.2(8) . . ?
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 110.3(9) . . ?
O23 C25 C27 108.3(8) . . ?
O23 C25 C28 111.5(9) . . ?
C26 C25 C27 107.5(8) . . ?
C28 C25 C26 110.6(9) . . ?
C28 C25 C27 108.5(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 107.6(9) . . ?
O24 C29 C31 109.9(7) . . ?
O24 C29 C32 103.9(8) . . ?
C31 C29 C30 112.4(8) . . ?
C31 C29 C32 112.5(8) . . ?
C32 C29 C30 110.1(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 . . ?
O26 C33 C34 106.8(16) . . ?
O26 C33 C35 113.4(19) . . ?
O26 C33 C36 109.9(17) . . ?
C34 C33 C35 108.4(12) . . ?
C34 C33 C36 109.4(13) . . ?
C35 C33 C36 108.8(13) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O27 C37 C38 116(2) . . ?
O27 C37 C39 101.7(18) . . ?
O27 C37 C40 107.5(19) . . ?
C38 C37 C39 111.4(14) . . ?
C38 C37 C40 109.9(14) . . ?
C39 C37 C40 110.1(14) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O25 C41 C42 115(3) . . ?
O25 C41 C43 105.4(19) . . ?
O25 C41 C44 109.9(19) . . ?
C43 C41 C42 108.4(14) . . ?
C44 C41 C42 108.3(15) . . ?
C44 C41 C43 109.8(15) . . ?
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 . . ?
Si3 C51 H51A 109.5 . . ?
Si3 C51 H51B 109.5 . . ?
Si3 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si3 C52 H52A 109.5 . . ?
Si3 C52 H52B 109.5 . . ?
Si3 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si3 C53 H53A 109.5 . . ?
Si3 C53 H53B 109.5 . . ?
Si3 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si4 C54 H54A 109.5 . . ?
Si4 C54 H54B 109.5 . . ?
Si4 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si4 C55 H55A 109.5 . . ?
Si4 C55 H55B 109.5 . . ?
Si4 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si4 C56 H56A 109.5 . . ?
Si4 C56 H56B 109.5 . . ?
Si4 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si5 C57 H57A 109.5 . . ?
Si5 C57 H57B 109.5 . . ?
Si5 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si5 C58 H58A 109.5 . . ?
Si5 C58 H58B 109.5 . . ?
Si5 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si5 C59 H59A 109.5 . . ?
Si5 C59 H59B 109.5 . . ?
Si5 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si6 C60 H60A 109.5 . . ?
Si6 C60 H60B 109.5 . . ?
Si6 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si6 C61 H61A 109.5 . . ?
Si6 C61 H61B 109.5 . . ?
Si6 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si6 C62 H62A 109.5 . . ?
Si6 C62 H62B 109.5 . . ?
Si6 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si7 C63 H63A 109.5 . . ?
Si7 C63 H63B 109.5 . . ?
Si7 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si7 C64 H64A 109.5 . . ?
Si7 C64 H64B 109.5 . . ?
Si7 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si7 C65 H65A 109.5 . . ?
Si7 C65 H65B 109.5 . . ?
Si7 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si8 C66 H66A 109.5 . . ?
Si8 C66 H66B 109.5 . . ?
Si8 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si8 C67 H67A 109.5 . . ?
Si8 C67 H67B 109.5 . . ?
Si8 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si8 C68 H68A 109.5 . . ?
Si8 C68 H68B 109.5 . . ?
Si8 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si9 C69 H69A 109.5 . . ?
Si9 C69 H69B 109.5 . . ?
Si9 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si9 C70 H70A 109.5 . . ?
Si9 C70 H70B 109.5 . . ?
Si9 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si9 C71 H71A 109.5 . . ?
Si9 C71 H71B 109.5 . . ?
Si9 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si10 C72 H72A 109.5 . . ?
Si10 C72 H72C 109.5 . . ?
Si10 C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72C C72 H72B 109.5 . . ?
Si10 C73 H73A 109.5 . . ?
Si10 C73 H73B 109.5 . . ?
Si10 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si10 C74 H74A 109.5 . . ?
Si10 C74 H74B 109.5 . . ?
Si10 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O31 K2 O34 166.4(3) . . ?
O31 K2 O35 94.7(3) . . ?
O32 K2 O31 82.3(3) . . ?
O32 K2 O34 84.6(3) . . ?
O32 K2 O35 170.5(3) . . ?
O33 K2 O31 90.5(3) . . ?
O33 K2 O32 95.2(2) . . ?
O33 K2 O34 86.9(2) . . ?
O33 K2 O35 93.9(3) . . ?
O34 K2 O35 98.8(3) . . ?
O36 K2 O31 92.1(3) . . ?
O36 K2 O32 87.5(3) . . ?
O36 K2 O33 176.5(3) . . ?
O36 K2 O34 91.0(2) . . ?
O36 K2 O35 83.6(3) . . ?
C81 O31 K2 131.9(7) . . ?
C84 O31 K2 119.9(7) . . ?
C84 O31 C81 108.1(9) . . ?
C85 O32 K2 119.5(7) . . ?
C85 O32 C88 111.5(9) . . ?
C88 O32 K2 124.8(7) . . ?
C89 O33 K2 118.1(6) . . ?
C92 O33 K2 127.0(7) . . ?
C92 O33 C89 110.3(8) . . ?
C93 O34 K2 117.1(6) . . ?
C96 O34 K2 130.1(6) . . ?
C96 O34 C93 109.5(7) . . ?
C97 O35 K2 124.7(7) . . ?
C100 O35 K2 119.1(8) . . ?
C100 O35 C97 104.9(10) . . ?
C101 O36 K2 127.5(6) . . ?
C104 O36 K2 122.9(7) . . ?
C104 O36 C101 108.7(8) . . ?
O31 C81 H81A 110.2 . . ?
O31 C81 H81B 110.2 . . ?
O31 C81 C82 107.8(9) . . ?
H81A C81 H81B 108.5 . . ?
C82 C81 H81A 110.2 . . ?
C82 C81 H81B 110.2 . . ?
C81 C82 H82A 110.7 . . ?
C81 C82 H82B 110.7 . . ?
H82A C82 H82B 108.8 . . ?
C83 C82 C81 105.3(10) . . ?
C83 C82 H82A 110.7 . . ?
C83 C82 H82B 110.7 . . ?
C82 C83 H83A 110.5 . . ?
C82 C83 H83B 110.5 . . ?
H83A C83 H83B 108.7 . . ?
C84 C83 C82 106.3(12) . . ?
C84 C83 H83A 110.5 . . ?
C84 C83 H83B 110.5 . . ?
O31 C84 C83 109.8(12) . . ?
O31 C84 H84A 109.7 . . ?
O31 C84 H84B 109.7 . . ?
C83 C84 H84A 109.7 . . ?
C83 C84 H84B 109.7 . . ?
H84A C84 H84B 108.2 . . ?
O32 C85 H85A 110.9 . . ?
O32 C85 H85B 110.9 . . ?
O32 C85 C86 104.4(10) . . ?
H85A C85 H85B 108.9 . . ?
C86 C85 H85A 110.9 . . ?
C86 C85 H85B 110.9 . . ?
C85 C86 H86A 110.6 . . ?
C85 C86 H86B 110.6 . . ?
H86A C86 H86B 108.7 . . ?
C87 C86 C85 105.8(10) . . ?
C87 C86 H86A 110.6 . . ?
C87 C86 H86B 110.6 . . ?
C86 C87 H87A 111.5 . . ?
C86 C87 H87B 111.5 . . ?
H87A C87 H87B 109.3 . . ?
C88 C87 C86 101.2(11) . . ?
C88 C87 H87A 111.5 . . ?
C88 C87 H87B 111.5 . . ?
O32 C88 C87 107.5(10) . . ?
O32 C88 H88A 110.2 . . ?
O32 C88 H88B 110.2 . . ?
C87 C88 H88A 110.2 . . ?
C87 C88 H88B 110.2 . . ?
H88A C88 H88B 108.5 . . ?
O33 C89 H89A 110.4 . . ?
O33 C89 H89B 110.4 . . ?
O33 C89 C90 106.8(9) . . ?
H89A C89 H89B 108.6 . . ?
C90 C89 H89A 110.4 . . ?
C90 C89 H89B 110.4 . . ?
C89 C90 H90A 110.9 . . ?
C89 C90 H90B 110.9 . . ?
H90A C90 H90B 108.9 . . ?
C91 C90 C89 104.2(10) . . ?
C91 C90 H90A 110.9 . . ?
C91 C90 H90B 110.9 . . ?
C90 C91 H91A 110.3 . . ?
C90 C91 H91B 110.3 . . ?
H91A C91 H91B 108.6 . . ?
C92 C91 C90 106.9(10) . . ?
C92 C91 H91A 110.3 . . ?
C92 C91 H91B 110.3 . . ?
O33 C92 C91 107.0(10) . . ?
O33 C92 H92A 110.3 . . ?
O33 C92 H92B 110.3 . . ?
C91 C92 H92A 110.3 . . ?
C91 C92 H92B 110.3 . . ?
H92A C92 H92B 108.6 . . ?
O34 C93 H93A 111.1 . . ?
O34 C93 H93B 111.1 . . ?
O34 C93 C94 103.4(8) . . ?
H93A C93 H93B 109.0 . . ?
C94 C93 H93A 111.1 . . ?
C94 C93 H93B 111.1 . . ?
C93 C94 H94A 111.1 . . ?
C93 C94 H94B 111.1 . . ?
H94A C94 H94B 109.0 . . ?
C95 C94 C93 103.4(9) . . ?
C95 C94 H94A 111.1 . . ?
C95 C94 H94B 111.1 . . ?
C94 C95 H95A 111.3 . . ?
C94 C95 H95B 111.3 . . ?
C94 C95 C96 102.1(8) . . ?
H95A C95 H95B 109.2 . . ?
C96 C95 H95A 111.3 . . ?
C96 C95 H95B 111.3 . . ?
O34 C96 C95 106.8(8) . . ?
O34 C96 H96A 110.4 . . ?
O34 C96 H96B 110.4 . . ?
C95 C96 H96A 110.4 . . ?
C95 C96 H96B 110.4 . . ?
H96A C96 H96B 108.6 . . ?
O35 C97 H97A 110.7 . . ?
O35 C97 H97B 110.7 . . ?
O35 C97 C98 105.0(10) . . ?
H97A C97 H97B 108.8 . . ?
C98 C97 H97A 110.7 . . ?
C98 C97 H97B 110.7 . . ?
C97 C98 H98A 111.2 . . ?
C97 C98 H98B 111.2 . . ?
H98A C98 H98B 109.1 . . ?
C99 C98 C97 102.7(11) . . ?
C99 C98 H98A 111.2 . . ?
C99 C98 H98B 111.2 . . ?
C98 C99 H99A 111.0 . . ?
C98 C99 H99B 111.0 . . ?
H99A C99 H99B 109.0 . . ?
C100 C99 C98 103.8(10) . . ?
C100 C99 H99A 111.0 . . ?
C100 C99 H99B 111.0 . . ?
O35 C100 C99 110.0(11) . . ?
O35 C100 H10D 109.7 . . ?
O35 C100 H10E 109.7 . . ?
C99 C100 H10D 109.7 . . ?
C99 C100 H10E 109.7 . . ?
H10D C100 H10E 108.2 . . ?
O36 C101 H10F 111.1 . . ?
O36 C101 H10G 111.1 . . ?
O36 C101 C102 103.4(9) . . ?
H10F C101 H10G 109.1 . . ?
C102 C101 H10F 111.1 . . ?
C102 C101 H10G 111.1 . . ?
C101 C102 H10H 111.1 . . ?
C101 C102 H10I 111.1 . . ?
H10H C102 H10I 109.0 . . ?
C103 C102 C101 103.5(9) . . ?
C103 C102 H10H 111.1 . . ?
C103 C102 H10I 111.1 . . ?
C102 C103 H10J 110.9 . . ?
C102 C103 H10K 110.9 . . ?
H10J C103 H10K 108.9 . . ?
C104 C103 C102 104.5(9) . . ?
C104 C103 H10J 110.9 . . ?
C104 C103 H10K 110.9 . . ?
O36 C104 C103 108.4(10) . . ?
O36 C104 H10L 110.0 . . ?
O36 C104 H10M 110.0 . . ?
C103 C104 H10L 110.0 . . ?
C103 C104 H10M 110.0 . . ?
H10L C104 H10M 108.4 . . ?

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 Si8 N4 Si7 174.2(6) . . . . ?
U2 Si9 N5 Si10 179.0(7) . . . . ?
K1 Si1 O1 U1 144.0(10) . . . . ?
K1 Si1 O2 C1 -158.2(6) . . . . ?
K1 Si1 O3 C5 22.5(7) . . . . ?
K1 Si1 O4 C9 168.0(10) . . . . ?
K1 Si1 O4 C13 -153.4(13) . . . . ?
K1 Si2 O21 U2 -115.1(10) . . . . ?
K1 Si2 O22 C21 -23.9(10) . . . . ?
K1 Si2 O23 C25 -166.0(9) . . . . ?
K1 Si2 O24 C29 165.1(6) . . . . ?
K1 Si2 O25 C41 -164.2(16) . . . . ?
K1 Si2 O26 C33 173(2) . . . . ?
K1 Si2 O27 C37 22(2) . . . . ?
K1 O4 C9 C10 159.9(9) . . . . ?
K1 O4 C9 C11 -80.6(10) . . . . ?
K1 O4 C9 C12 36.8(13) . . . . ?
K1 O4 C13 C14 159.2(9) . . . . ?
K1 O4 C13 C15 -76.7(12) . . . . ?
K1 O4 C13 C16 43.5(12) . . . . ?
K1 O23 C25 C26 -106.6(9) . . . . ?
K1 O23 C25 C27 10.8(11) . . . . ?
K1 O23 C25 C28 130.1(8) . . . . ?
K1 O26 C33 C34 1(2) . . . . ?
K1 O26 C33 C35 -118.6(16) . . . . ?
K1 O26 C33 C36 119.4(16) . . . . ?
Si1 O2 C1 C2 159.2(6) . . . . ?
Si1 O2 C1 C3 40.1(10) . . . . ?
Si1 O2 C1 C4 -81.4(8) . . . . ?
Si1 O3 C5 C6 -161.0(6) . . . . ?
Si1 O3 C5 C7 81.7(8) . . . . ?
Si1 O3 C5 C8 -38.3(10) . . . . ?
Si1 O4 C9 C10 -5.2(15) . . . . ?
Si1 O4 C9 C11 114.4(9) . . . . ?
Si1 O4 C9 C12 -128.3(9) . . . . ?
Si1 O4 C13 C14 -50.5(16) . . . . ?
Si1 O4 C13 C15 73.7(16) . . . . ?
Si1 O4 C13 C16 -166.1(12) . . . . ?
Si2 O22 C21 C22 26.3(13) . . . . ?
Si2 O22 C21 C23 146.7(8) . . . . ?
Si2 O22 C21 C24 -95.3(10) . . . . ?
Si2 O23 C25 C26 54.3(11) . . . . ?
Si2 O23 C25 C27 171.7(7) . . . . ?
Si2 O23 C25 C28 -69.0(11) . . . . ?
Si2 O24 C29 C30 74.4(11) . . . . ?
Si2 O24 C29 C31 -48.2(11) . . . . ?
Si2 O24 C29 C32 -168.8(7) . . . . ?
Si2 O25 C41 C42 -78(3) . . . . ?
Si2 O25 C41 C43 163.0(19) . . . . ?
Si2 O25 C41 C44 45(3) . . . . ?
Si2 O26 C33 C34 -170.0(17) . . . . ?
Si2 O26 C33 C35 71(2) . . . . ?
Si2 O26 C33 C36 -51(2) . . . . ?
Si2 O27 C37 C38 -48(2) . . . . ?
Si2 O27 C37 C39 -169.1(16) . . . . ?
Si2 O27 C37 C40 75(2) . . . . ?
O1 Si1 O2 C1 -90.3(7) . . . . ?
O1 Si1 O3 C5 -41.7(7) . . . . ?
O1 Si1 O4 K1 10.6(3) . . . . ?
O1 Si1 O4 C9 178.7(9) . . . . ?
O1 Si1 O4 C13 -142.8(12) . . . . ?
O2 Si1 O1 U1 16.7(11) . . . . ?
O2 Si1 O1 K1 -127.3(2) . . . . ?
O2 Si1 O3 C5 -170.3(7) . . . . ?
O2 Si1 O4 K1 134.9(3) . . . . ?
O2 Si1 O4 C9 -57.1(9) . . . . ?
O2 Si1 O4 C13 -18.5(13) . . . . ?
O3 Si1 O1 U1 -105.3(10) . . . . ?
O3 Si1 O1 K1 110.7(2) . . . . ?
O3 Si1 O2 C1 37.4(7) . . . . ?
O3 Si1 O4 K1 -113.4(3) . . . . ?
O3 Si1 O4 C9 54.7(9) . . . . ?
O3 Si1 O4 C13 93.2(12) . . . . ?
O4 Si1 O1 U1 134.3(10) . . . . ?
O4 Si1 O1 K1 -9.7(3) . . . . ?
O4 Si1 O2 C1 153.0(7) . . . . ?
O4 Si1 O3 C5 76.2(7) . . . . ?
O21 Si2 O22 C21 34.0(11) . . . . ?
O21 Si2 O23 K1 -35.9(3) . . . . ?
O21 Si2 O23 C25 158.1(8) . . . . ?
O21 Si2 O24 C29 104.6(8) . . . . ?
O21 Si2 O25 C41 -112(2) . . . . ?
O21 Si2 O26 K1 43.1(5) . . . . ?
O21 Si2 O26 C33 -143.9(19) . . . . ?
O21 Si2 O27 C37 -44(2) . . . . ?
O22 Si2 O21 U2 160.3(8) . . . . ?
O22 Si2 O21 K1 -84.6(4) . . . . ?
O22 Si2 O23 K1 93.5(3) . . . . ?
O22 Si2 O23 C25 -72.5(9) . . . . ?
O22 Si2 O24 C29 -30.1(9) . . . . ?
O23 Si2 O21 U2 -78.6(9) . . . . ?
O23 Si2 O21 K1 36.5(3) . . . . ?
O23 Si2 O22 C21 -83.6(10) . . . . ?
O23 Si2 O24 C29 -145.4(8) . . . . ?
O24 Si2 O21 U2 33.4(10) . . . . ?
O24 Si2 O21 K1 148.5(3) . . . . ?
O24 Si2 O22 C21 163.8(9) . . . . ?
O24 Si2 O23 K1 -153.2(3) . . . . ?
O24 Si2 O23 C25 40.8(9) . . . . ?
O25 Si2 O21 U2 98.8(11) . . . . ?
O25 Si2 O21 K1 -146.1(6) . . . . ?
O25 Si2 O26 K1 149.5(7) . . . . ?
O25 Si2 O26 C33 -38(2) . . . . ?
O25 Si2 O27 C37 -169.6(18) . . . . ?
O26 Si2 O21 U2 -158.8(10) . . . . ?
O26 Si2 O21 K1 -43.7(6) . . . . ?
O26 Si2 O25 C41 149(2) . . . . ?
O26 Si2 O27 C37 84.9(18) . . . . ?
O27 Si2 O21 U2 -24.6(15) . . . . ?
O27 Si2 O21 K1 90.4(10) . . . . ?
O27 Si2 O25 C41 34(2) . . . . ?
O27 Si2 O26 K1 -106.0(7) . . . . ?
O27 Si2 O26 C33 67(2) . . . . ?
C51 Si3 N2 U1 4.7(4) . . . . ?
C51 Si3 N2 Si4 -179.5(4) . . . . ?
C52 Si3 N2 U1 -114.0(4) . . . . ?
C52 Si3 N2 Si4 61.9(6) . . . . ?
C53 Si3 N2 U1 124.6(4) . . . . ?
C53 Si3 N2 Si4 -59.6(5) . . . . ?
C54 Si4 N2 U1 -27.2(4) . . . . ?
C54 Si4 N2 Si3 157.3(4) . . . . ?
C55 Si4 N2 U1 94.2(4) . . . . ?
C55 Si4 N2 Si3 -81.3(5) . . . . ?
C56 Si4 N2 U1 -145.5(4) . . . . ?
C56 Si4 N2 Si3 39.1(5) . . . . ?
C57 Si5 N3 U1 11.5(4) . . . . ?
C57 Si5 N3 Si6 -174.8(4) . . . . ?
C58 Si5 N3 U1 130.7(4) . . . . ?
C58 Si5 N3 Si6 -55.5(5) . . . . ?
C59 Si5 N3 U1 -107.9(4) . . . . ?
C59 Si5 N3 Si6 65.8(5) . . . . ?
C60 Si6 N3 U1 -163.8(3) . . . . ?
C60 Si6 N3 Si5 22.3(5) . . . . ?
C61 Si6 N3 U1 -44.1(4) . . . . ?
C61 Si6 N3 Si5 142.1(4) . . . . ?
C62 Si6 N3 U1 75.7(4) . . . . ?
C62 Si6 N3 Si5 -98.1(4) . . . . ?
C63 Si7 N4 U2 -23.4(5) . . . . ?
C63 Si7 N4 Si8 163.0(4) . . . . ?
C64 Si7 N4 U2 -143.7(4) . . . . ?
C64 Si7 N4 Si8 42.7(5) . . . . ?
C65 Si7 N4 U2 96.6(4) . . . . ?
C65 Si7 N4 Si8 -77.1(5) . . . . ?
C66 Si8 N4 U2 125.9(4) . . . . ?
C66 Si8 N4 Si7 -59.9(5) . . . . ?
C67 Si8 N4 U2 6.3(4) . . . . ?
C67 Si8 N4 Si7 -179.5(4) . . . . ?
C68 Si8 N4 U2 -111.8(4) . . . . ?
C68 Si8 N4 Si7 62.4(6) . . . . ?
C69 Si9 N5 U2 6.6(5) . . . . ?
C69 Si9 N5 Si10 -174.4(5) . . . . ?
C70 Si9 N5 U2 120.8(5) . . . . ?
C70 Si9 N5 Si10 -60.1(7) . . . . ?
C71 Si9 N5 U2 -113.1(4) . . . . ?
C71 Si9 N5 Si10 65.9(6) . . . . ?
C72 Si10 N5 U2 -44.6(5) . . . . ?
C72 Si10 N5 Si9 136.5(5) . . . . ?
C73 Si10 N5 U2 74.9(5) . . . . ?
C73 Si10 N5 Si9 -104.0(5) . . . . ?
C74 Si10 N5 U2 -163.2(4) . . . . ?
C74 Si10 N5 Si9 17.9(7) . . . . ?
K2 O31 C81 C82 170.3(7) . . . . ?
K2 O31 C84 C83 -162.7(12) . . . . ?
K2 O32 C85 C86 -160.8(8) . . . . ?
K2 O32 C88 C87 139.6(10) . . . . ?
K2 O33 C89 C90 155.7(8) . . . . ?
K2 O33 C92 C91 -140.1(10) . . . . ?
K2 O34 C93 C94 -136.1(7) . . . . ?
K2 O34 C96 C95 155.1(6) . . . . ?
K2 O35 C97 C98 178.2(7) . . . . ?
K2 O35 C100 C99 -166.4(10) . . . . ?
K2 O36 C101 C102 134.1(9) . . . . ?
K2 O36 C104 C103 -142.7(8) . . . . ?
O31 C81 C82 C83 -2.6(13) . . . . ?
O32 C85 C86 C87 21.1(16) . . . . ?
O33 C89 C90 C91 -11.5(16) . . . . ?
O34 C93 C94 C95 -37.8(11) . . . . ?
O35 C97 C98 C99 -36.2(14) . . . . ?
O36 C101 C102 C103 29.4(13) . . . . ?
C81 O31 C84 C83 16(2) . . . . ?
C81 C82 C83 C84 11.7(18) . . . . ?
C82 C83 C84 O31 -17(2) . . . . ?
C84 O31 C81 C82 -7.8(14) . . . . ?
C85 O32 C88 C87 -16.9(17) . . . . ?
C85 C86 C87 C88 -30.0(16) . . . . ?
C86 C87 C88 O32 28.7(16) . . . . ?
C88 O32 C85 C86 -2.8(17) . . . . ?
C89 O33 C92 C91 14.9(16) . . . . ?
C89 C90 C91 C92 20.4(18) . . . . ?
C90 C91 C92 O33 -22.2(18) . . . . ?
C92 O33 C89 C90 -1.9(15) . . . . ?
C93 O34 C96 C95 -3.4(11) . . . . ?
C93 C94 C95 C96 35.0(10) . . . . ?
C94 C95 C96 O34 -20.2(11) . . . . ?
C96 O34 C93 C94 25.4(11) . . . . ?
C97 O35 C100 C99 -21.0(18) . . . . ?
C97 C98 C99 C100 22.5(16) . . . . ?
C98 C99 C100 O35 -1.8(19) . . . . ?
C100 O35 C97 C98 35.4(15) . . . . ?
C101 O36 C104 C103 26.8(15) . . . . ?
C101 C102 C103 C104 -13.8(14) . . . . ?
C102 C103 C104 O36 -6.3(16) . . . . ?
C104 O36 C101 C102 -34.9(13) . . . . ?

_olex2_date_sample_data_collection 2021-03-17
_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 3.334
_oxdiff_exptl_absorpt_empirical_full_min 0.524
####################################################################### 
# 
# 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_mk-73
_database_code_depnum_ccdc_archive 'CCDC 2174705'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne
Switzerland
;
_audit_update_record             
;
2022-05-24 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_audit_creation_date             2020-12-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H126 K N5 O8 Si10 U2, 0.3(C4 H10 O)'
_chemical_formula_sum            'C49.20 H129 K N5 O8.30 Si10 U2'
_chemical_formula_weight         1719.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C49.20 H129 K N5 O8.30 Si10 U2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   12.81649(7)
_cell_length_b                   23.44652(10)
_cell_length_c                   27.38157(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.9855(5)
_cell_angle_gamma                90
_cell_volume                     8077.44(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    41708
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.5810
_cell_measurement_theta_min      3.5590
_shelx_estimated_absorpt_T_max   0.413
_shelx_estimated_absorpt_T_min   0.069
_exptl_absorpt_coefficient_mu    13.420
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.040
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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 orange'
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3474
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0498
0 0 1 0.0277
1 0 0 0.0418
-1 0 0 0.0894
-1 -2 0 0.1869
0 -1 0 0.2450
0 1 0 0.1876

_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
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 -0.0000 -1.0000 -0.0523 -0.0186 0.0143
-0.0000 0.0000 1.0000 0.0523 0.0186 -0.0143
1.0000 0.0000 -0.0000 0.0639 -0.1044 0.0042
-1.0000 -0.0000 0.0000 -0.0639 0.1044 -0.0042
-1.0000 -2.0000 0.0000 -0.0369 0.1260 0.1226
0.0000 -1.0000 0.0000 0.0135 0.0108 0.0634
-0.0000 1.0000 -0.0000 -0.0135 -0.0108 -0.0634

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            63014
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.672
_diffrn_reflns_theta_min         3.288
_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 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00   5.00   1.00    2.00    --  -40.91 106.00  69.00   82
  2  ω     26.00  53.00   1.00    2.00    --   40.91-106.00 -29.00   27
  3  ω    104.00 166.00   1.00    8.00    --  105.15 106.00  69.00   62
  4  ω     64.00 108.00   1.00    8.00    --  105.15-106.00 -29.00   44
  5  ω    -65.00  17.00   1.00    2.00    --  -40.91  38.00  90.00   82
  6  ω   -115.00 -17.00   1.00    2.00    --  -40.91 -38.00 -90.00   98
  7  ω     32.00  95.00   1.00    2.00    --   40.91-125.00 -60.00   63
  8  ω     17.00  97.00   1.00    2.00    --   40.91  57.00-150.00   80
  9  ω     34.00 103.00   1.00    8.00    --  105.15 -94.00   0.00   69
 10  ω    110.00 151.00   1.00    8.00    --  105.15  77.00  30.00   41
 11  ω     77.00 163.00   1.00    8.00    --  105.15  61.00 120.00   86
 12  ω    124.00 177.00   1.00    8.00    --  105.15 111.00  30.00   53
 13  ω     28.00 103.00   1.00    8.00    --  105.15 -94.00  90.00   75
 14  ω     47.00  81.00   1.00    8.00    --  105.15 -94.00-180.00   34
 15  ω     60.00 109.00   1.00    8.00    --  105.15-111.00 150.00   49
 16  ω    104.00 155.00   1.00    8.00    --  105.15  77.00-120.00   51
 17  ω    128.00 164.00   1.00    8.00    --  105.15  61.00 150.00   36
 18  ω     60.00 107.00   1.00    8.00    --  105.15-111.00-120.00   47
 19  ω    111.00 178.00   1.00    8.00    --  105.15 111.00 150.00   67
 20  ω     85.00 125.00   1.00    8.00    --  105.15 178.00 -30.00   40
 21  ω    106.00 148.00   1.00    8.00    --  105.15 111.00-180.00   42
 22  ω     36.00 133.00   1.00    8.00    --  105.15 -30.00  90.00   97
;
_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      0.0638708000
_diffrn_orient_matrix_UB_12      -0.0134846000
_diffrn_orient_matrix_UB_13      0.0522815000
_diffrn_orient_matrix_UB_21      -0.1043888000
_diffrn_orient_matrix_UB_22      -0.0108110000
_diffrn_orient_matrix_UB_23      0.0186171000
_diffrn_orient_matrix_UB_31      0.0042200000
_diffrn_orient_matrix_UB_32      -0.0634038000
_diffrn_orient_matrix_UB_33      -0.0142507000
_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                15444
_reflns_number_total             15884
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.41.93a (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         1.420
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         15884
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+2.8747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0557
_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
 O9-C51
 1.41 with sigma of 0.02
 C49-C50
 1.5 with sigma of 0.02
 O9-C49
 1.42 with sigma of 0.02
 C52-C51
 1.48 with sigma of 0.02
 O9-C52 = O9-C50
 2.37 with sigma of 0.04
 C6B-C7B \\sim C7B-C8B \\sim C8B-C6B
 with sigma of 0.02
 C6A-C7A \\sim C7A-C8A \\sim C8A-C6A
 with sigma of 0.02
 C6A-C5 \\sim C6B-C5 \\sim C7A-C5 \\sim C7B-C5 \\sim C8A-C5 \\sim C8B-C5
 with sigma of 0.02
 Si7-C37B \\sim Si7-C37A \\sim Si7-C39A \\sim Si7-C39B
 with sigma of 0.02
 C37A-C39A \\sim C37B-C39B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C5 \\sim C6A \\sim C6B \\sim C7A \\sim C7B \\sim C8A \\sim C8B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Si7 \\sim C37A \\sim C37B \\sim C38 \\sim C39A \\sim C39B: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(H6BC)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=
 Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=1-FVAR(1)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=FVAR(1)
 Sof(C37B)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C39B)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=1-FVAR(2)
 Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39A)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=FVAR(2)
 Fixed Sof: O9(0.3) C49(0.3) H49A(0.3) H49B(0.3) C50(0.3) H50A(0.3) H50B(0.3)
 H50C(0.3) C51(0.3) H51A(0.3) H51B(0.3) C52(0.3) H52A(0.3) H52B(0.3) H52C(0.3)
5.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C51(H51A,H51B)
5.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6A(H6AA,H6AB,H6AC),
 C6B(H6BA,H6BB,H6BC), C7A(H7AA,H7AB,H7AC), C7B(H7BA,H7BB,H7BC), C8A(H8AA,H8AB,
 H8AC), C8B(H8BA,H8BB,H8BC), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), 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), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C37A(H37A,H37B,H37C), C37B(H37D,H37E,H37F), C38(H38A,H38B,H38C), C39A(H39A,
 H39B,H39C), C39B(H39D,H39E,H39F), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,
 H50B,H50C), C52(H52A,H52B,H52C)
;
_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 0.39393(2) 0.42631(2) 0.17459(2) 0.02264(3) Uani 1 1 d . . . . .
U2 U 0.33065(2) 0.39173(2) 0.31282(2) 0.02092(3) Uani 1 1 d . . . . .
K1 K 0.56510(5) 0.32337(3) 0.26584(2) 0.03285(13) Uani 1 1 d . . . . .
Si1 Si 0.58394(6) 0.32118(3) 0.13880(3) 0.02548(15) Uani 1 1 d . . . . .
Si2 Si 0.60227(7) 0.51708(3) 0.24216(3) 0.03040(16) Uani 1 1 d . . . . .
Si3 Si 0.54562(7) 0.52647(4) 0.13197(3) 0.03292(17) Uani 1 1 d . . . . .
Si4 Si 0.17733(7) 0.41148(4) 0.07526(3) 0.03415(17) Uani 1 1 d . . . . .
Si5 Si 0.17917(7) 0.51805(3) 0.13715(3) 0.02958(16) Uani 1 1 d . . . . .
Si6 Si 0.56195(6) 0.32189(3) 0.39550(3) 0.02809(16) Uani 1 1 d . . . . .
Si7 Si 0.21307(7) 0.25960(4) 0.26157(3) 0.03412(17) Uani 1 1 d D U . . .
Si8 Si 0.19144(6) 0.29418(3) 0.36415(3) 0.02749(15) Uani 1 1 d . . . . .
Si9 Si 0.30689(6) 0.52378(3) 0.37552(3) 0.02645(15) Uani 1 1 d . . . . .
Si10 Si 0.11181(6) 0.47949(3) 0.30794(3) 0.02835(15) Uani 1 1 d . . . . .
O1 O 0.49089(16) 0.35201(9) 0.16048(7) 0.0280(4) Uani 1 1 d . . . . .
O2 O 0.68106(16) 0.31876(9) 0.18768(7) 0.0302(4) Uani 1 1 d . . . . .
O3 O 0.5544(2) 0.25793(9) 0.11608(8) 0.0365(5) Uani 1 1 d . . . . .
O4 O 0.61943(18) 0.35686(10) 0.09416(8) 0.0342(5) Uani 1 1 d . . . . .
O5 O 0.48536(16) 0.36113(8) 0.35557(7) 0.0276(4) Uani 1 1 d . . . . .
O6 O 0.59225(18) 0.26913(9) 0.36104(8) 0.0353(5) Uani 1 1 d . . . . .
O7 O 0.66743(17) 0.35392(11) 0.42526(8) 0.0378(5) Uani 1 1 d . . . . .
O8 O 0.50333(17) 0.29765(9) 0.43884(8) 0.0323(4) Uani 1 1 d . . . . .
N1 N 0.3760(2) 0.39777(10) 0.24434(8) 0.0262(5) Uani 1 1 d . . . . .
N2 N 0.5227(2) 0.49718(10) 0.18674(9) 0.0276(5) Uani 1 1 d . . . . .
N3 N 0.2323(2) 0.45313(10) 0.12525(9) 0.0280(5) Uani 1 1 d . . . . .
N4 N 0.22764(19) 0.30987(10) 0.30817(9) 0.0256(5) Uani 1 1 d . . . . .
N5 N 0.24460(19) 0.47409(10) 0.33330(9) 0.0253(5) Uani 1 1 d . . . . .
C1 C 0.7953(2) 0.31128(15) 0.19209(12) 0.0353(7) Uani 1 1 d . . . . .
C2 C 0.8401(3) 0.31192(16) 0.24770(13) 0.0423(8) Uani 1 1 d . . . . .
H2A H 0.917130 0.306070 0.253364 0.063 Uiso 1 1 calc R U . . .
H2B H 0.807169 0.281329 0.263906 0.063 Uiso 1 1 calc R U . . .
H2C H 0.824676 0.348786 0.261647 0.063 Uiso 1 1 calc R U . . .
C3 C 0.8410(3) 0.36065(17) 0.16698(13) 0.0438(8) Uani 1 1 d . . . . .
H3A H 0.820989 0.396768 0.180674 0.066 Uiso 1 1 calc R U . . .
H3B H 0.812910 0.359540 0.131108 0.066 Uiso 1 1 calc R U . . .
H3C H 0.918668 0.357481 0.172965 0.066 Uiso 1 1 calc R U . . .
C4 C 0.8195(3) 0.25401(17) 0.17008(15) 0.0499(9) Uani 1 1 d . . . . .
H4A H 0.896431 0.250098 0.172464 0.075 Uiso 1 1 calc R U . . .
H4B H 0.784113 0.252190 0.135075 0.075 Uiso 1 1 calc R U . . .
H4C H 0.793465 0.223016 0.188572 0.075 Uiso 1 1 calc R U . . .
C5 C 0.5109(3) 0.20641(14) 0.13205(14) 0.0454(8) Uani 1 1 d D U . . .
C6A C 0.5530(11) 0.1970(6) 0.1876(3) 0.054(3) Uani 0.64(3) 1 d D U P A 1
H6AA H 0.531226 0.228919 0.206504 0.080 Uiso 0.64(3) 1 calc R U P A 1
H6AB H 0.630757 0.194731 0.193764 0.080 Uiso 0.64(3) 1 calc R U P A 1
H6AC H 0.523971 0.161378 0.198117 0.080 Uiso 0.64(3) 1 calc R U P A 1
C6B C 0.510(3) 0.2084(9) 0.1876(5) 0.057(4) Uani 0.36(3) 1 d D U P A 2
H6BA H 0.461883 0.238769 0.194251 0.086 Uiso 0.36(3) 1 calc R U P A 2
H6BB H 0.581717 0.215923 0.206065 0.086 Uiso 0.36(3) 1 calc R U P A 2
H6BC H 0.484883 0.171674 0.198136 0.086 Uiso 0.36(3) 1 calc R U P A 2
C7A C 0.5552(15) 0.1598(6) 0.1027(7) 0.077(4) Uani 0.64(3) 1 d D U P A 1
H7AA H 0.633045 0.160998 0.110318 0.115 Uiso 0.64(3) 1 calc R U P A 1
H7AB H 0.530187 0.166062 0.067036 0.115 Uiso 0.64(3) 1 calc R U P A 1
H7AC H 0.530762 0.122456 0.112049 0.115 Uiso 0.64(3) 1 calc R U P A 1
C7B C 0.571(2) 0.1553(9) 0.1187(9) 0.056(4) Uani 0.36(3) 1 d D U P A 2
H7BA H 0.642636 0.155087 0.138962 0.083 Uiso 0.36(3) 1 calc R U P A 2
H7BB H 0.575217 0.157017 0.083416 0.083 Uiso 0.36(3) 1 calc R U P A 2
H7BC H 0.533503 0.120357 0.125115 0.083 Uiso 0.36(3) 1 calc R U P A 2
C8A C 0.3921(6) 0.2072(7) 0.1195(6) 0.059(3) Uani 0.64(3) 1 d D U P A 1
H8AA H 0.364243 0.171207 0.129992 0.088 Uiso 0.64(3) 1 calc R U P A 1
H8AB H 0.368832 0.211826 0.083479 0.088 Uiso 0.64(3) 1 calc R U P A 1
H8AC H 0.365247 0.239015 0.136742 0.088 Uiso 0.64(3) 1 calc R U P A 1
C8B C 0.3973(12) 0.2069(12) 0.1025(10) 0.063(5) Uani 0.36(3) 1 d D U P A 2
H8BA H 0.361221 0.171601 0.108826 0.095 Uiso 0.36(3) 1 calc R U P A 2
H8BB H 0.398535 0.209822 0.066868 0.095 Uiso 0.36(3) 1 calc R U P A 2
H8BC H 0.359019 0.239682 0.112664 0.095 Uiso 0.36(3) 1 calc R U P A 2
C9 C 0.6226(3) 0.34497(18) 0.04234(12) 0.0457(9) Uani 1 1 d . . . . .
C10 C 0.6937(4) 0.2937(2) 0.03842(15) 0.0642(13) Uani 1 1 d . . . . .
H10A H 0.765670 0.301537 0.056746 0.096 Uiso 1 1 calc R U . . .
H10B H 0.695890 0.286554 0.003371 0.096 Uiso 1 1 calc R U . . .
H10C H 0.665150 0.260097 0.052621 0.096 Uiso 1 1 calc R U . . .
C11 C 0.5100(4) 0.3340(2) 0.01391(13) 0.0566(10) Uani 1 1 d . . . . .
H11A H 0.478429 0.302510 0.029594 0.085 Uiso 1 1 calc R U . . .
H11B H 0.512328 0.324014 -0.020619 0.085 Uiso 1 1 calc R U . . .
H11C H 0.467022 0.368471 0.014498 0.085 Uiso 1 1 calc R U . . .
C12 C 0.6686(4) 0.3986(2) 0.02342(16) 0.0626(12) Uani 1 1 d . . . . .
H12A H 0.621282 0.430958 0.025655 0.094 Uiso 1 1 calc R U . . .
H12B H 0.675456 0.393133 -0.011313 0.094 Uiso 1 1 calc R U . . .
H12C H 0.738800 0.406396 0.043731 0.094 Uiso 1 1 calc R U . . .
C13 C 0.5379(3) 0.50053(15) 0.29646(12) 0.0392(7) Uani 1 1 d . . . . .
H13A H 0.463688 0.513131 0.289176 0.059 Uiso 1 1 calc R U . . .
H13B H 0.575828 0.520483 0.326033 0.059 Uiso 1 1 calc R U . . .
H13C H 0.540657 0.459330 0.302580 0.059 Uiso 1 1 calc R U . . .
C14 C 0.7337(3) 0.47905(17) 0.25296(14) 0.0467(8) Uani 1 1 d . . . . .
H14A H 0.721693 0.437849 0.249480 0.070 Uiso 1 1 calc R U . . .
H14B H 0.772698 0.487518 0.286552 0.070 Uiso 1 1 calc R U . . .
H14C H 0.775208 0.491952 0.228466 0.070 Uiso 1 1 calc R U . . .
C15 C 0.6342(4) 0.59532(16) 0.24711(16) 0.0524(9) Uani 1 1 d . . . . .
H15A H 0.670812 0.606397 0.220243 0.079 Uiso 1 1 calc R U . . .
H15B H 0.680240 0.603153 0.279302 0.079 Uiso 1 1 calc R U . . .
H15C H 0.568230 0.617233 0.244379 0.079 Uiso 1 1 calc R U . . .
C16 C 0.6871(3) 0.52172(18) 0.12364(14) 0.0481(9) Uani 1 1 d . . . . .
H16A H 0.732723 0.542920 0.150320 0.072 Uiso 1 1 calc R U . . .
H16B H 0.693282 0.538106 0.091391 0.072 Uiso 1 1 calc R U . . .
H16C H 0.709177 0.481655 0.124838 0.072 Uiso 1 1 calc R U . . .
C17 C 0.5036(4) 0.60330(15) 0.12420(15) 0.0511(9) Uani 1 1 d . . . . .
H17A H 0.431539 0.607438 0.130883 0.077 Uiso 1 1 calc R U . . .
H17B H 0.504645 0.615567 0.090085 0.077 Uiso 1 1 calc R U . . .
H17C H 0.552753 0.626941 0.147596 0.077 Uiso 1 1 calc R U . . .
C18 C 0.4635(3) 0.48548(14) 0.07915(11) 0.0367(7) Uani 1 1 d . . . . .
H18A H 0.483987 0.445166 0.081782 0.055 Uiso 1 1 calc R U . . .
H18B H 0.475747 0.500822 0.047427 0.055 Uiso 1 1 calc R U . . .
H18C H 0.388060 0.489120 0.080741 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2678(3) 0.34915(16) 0.07400(15) 0.0485(9) Uani 1 1 d . . . . .
H19A H 0.339786 0.362849 0.073313 0.073 Uiso 1 1 calc R U . . .
H19B H 0.242101 0.326156 0.044254 0.073 Uiso 1 1 calc R U . . .
H19C H 0.269069 0.325771 0.103775 0.073 Uiso 1 1 calc R U . . .
C20 C 0.1641(5) 0.4481(2) 0.01356(14) 0.0676(14) Uani 1 1 d . . . . .
H20A H 0.115143 0.480387 0.012275 0.101 Uiso 1 1 calc R U . . .
H20B H 0.136443 0.421113 -0.013100 0.101 Uiso 1 1 calc R U . . .
H20C H 0.233954 0.461946 0.009228 0.101 Uiso 1 1 calc R U . . .
C21 C 0.0432(3) 0.3821(2) 0.0787(2) 0.0640(12) Uani 1 1 d . . . . .
H21A H 0.047292 0.360894 0.109829 0.096 Uiso 1 1 calc R U . . .
H21B H 0.019772 0.356443 0.050440 0.096 Uiso 1 1 calc R U . . .
H21C H -0.007633 0.413482 0.077522 0.096 Uiso 1 1 calc R U . . .
C22 C 0.1842(3) 0.57249(14) 0.08750(14) 0.0445(8) Uani 1 1 d . . . . .
H22A H 0.257326 0.575983 0.082053 0.067 Uiso 1 1 calc R U . . .
H22B H 0.160199 0.609423 0.097970 0.067 Uiso 1 1 calc R U . . .
H22C H 0.137734 0.560519 0.056524 0.067 Uiso 1 1 calc R U . . .
C23 C 0.0354(3) 0.51526(16) 0.14298(13) 0.0426(8) Uani 1 1 d . . . . .
H23A H -0.009227 0.511338 0.109866 0.064 Uiso 1 1 calc R U . . .
H23B H 0.016651 0.550462 0.158565 0.064 Uiso 1 1 calc R U . . .
H23C H 0.023916 0.482508 0.163562 0.064 Uiso 1 1 calc R U . . .
C24 C 0.2620(3) 0.54592(14) 0.19640(12) 0.0363(7) Uani 1 1 d . . . . .
H24A H 0.258386 0.519234 0.223578 0.054 Uiso 1 1 calc R U . . .
H24B H 0.234758 0.583208 0.204231 0.054 Uiso 1 1 calc R U . . .
H24C H 0.335928 0.549854 0.192299 0.054 Uiso 1 1 calc R U . . .
C25 C 0.6370(3) 0.21270(14) 0.37297(14) 0.0420(8) Uani 1 1 d . . . . .
C26 C 0.5599(3) 0.17662(16) 0.39510(16) 0.0511(9) Uani 1 1 d . . . . .
H26A H 0.549569 0.193549 0.426562 0.077 Uiso 1 1 calc R U . . .
H26B H 0.588506 0.137968 0.401214 0.077 Uiso 1 1 calc R U . . .
H26C H 0.491564 0.174959 0.371869 0.077 Uiso 1 1 calc R U . . .
C27 C 0.7439(3) 0.21724(18) 0.40874(17) 0.0558(10) Uani 1 1 d . . . . .
H27A H 0.793537 0.239253 0.393056 0.084 Uiso 1 1 calc R U . . .
H27B H 0.772637 0.178930 0.416796 0.084 Uiso 1 1 calc R U . . .
H27C H 0.733938 0.236441 0.439316 0.084 Uiso 1 1 calc R U . . .
C28 C 0.6517(4) 0.18766(17) 0.32361(16) 0.0569(11) Uani 1 1 d . . . . .
H28A H 0.582643 0.185288 0.301037 0.085 Uiso 1 1 calc R U . . .
H28B H 0.682532 0.149407 0.329059 0.085 Uiso 1 1 calc R U . . .
H28C H 0.699454 0.212132 0.308874 0.085 Uiso 1 1 calc R U . . .
C29 C 0.7538(3) 0.38600(15) 0.41255(13) 0.0378(7) Uani 1 1 d . . . . .
C30 C 0.7311(3) 0.44889(17) 0.41964(15) 0.0480(8) Uani 1 1 d . . . . .
H30A H 0.663906 0.459396 0.397961 0.072 Uiso 1 1 calc R U . . .
H30B H 0.788848 0.471966 0.411127 0.072 Uiso 1 1 calc R U . . .
H30C H 0.726012 0.455779 0.454412 0.072 Uiso 1 1 calc R U . . .
C31 C 0.8534(3) 0.36730(19) 0.44870(15) 0.0486(9) Uani 1 1 d . . . . .
H31A H 0.842633 0.372321 0.482923 0.073 Uiso 1 1 calc R U . . .
H31B H 0.913898 0.390511 0.443443 0.073 Uiso 1 1 calc R U . . .
H31C H 0.867788 0.327043 0.442987 0.073 Uiso 1 1 calc R U . . .
C32 C 0.7645(3) 0.37437(18) 0.35919(13) 0.0466(8) Uani 1 1 d . . . . .
H32A H 0.700993 0.388145 0.336524 0.070 Uiso 1 1 calc R U . . .
H32B H 0.772266 0.333259 0.354478 0.070 Uiso 1 1 calc R U . . .
H32C H 0.827336 0.394197 0.352127 0.070 Uiso 1 1 calc R U . . .
C33 C 0.5191(3) 0.30565(15) 0.49233(11) 0.0353(7) Uani 1 1 d . . . . .
C34 C 0.4317(3) 0.27090(16) 0.50926(12) 0.0418(8) Uani 1 1 d . . . . .
H34A H 0.362206 0.287133 0.494809 0.063 Uiso 1 1 calc R U . . .
H34B H 0.441720 0.271966 0.545632 0.063 Uiso 1 1 calc R U . . .
H34C H 0.435080 0.231310 0.498192 0.063 Uiso 1 1 calc R U . . .
C35 C 0.6269(3) 0.2832(2) 0.51713(14) 0.0544(10) Uani 1 1 d . . . . .
H35A H 0.633326 0.243069 0.507994 0.082 Uiso 1 1 calc R U . . .
H35B H 0.634459 0.286288 0.553328 0.082 Uiso 1 1 calc R U . . .
H35C H 0.682773 0.305529 0.506144 0.082 Uiso 1 1 calc R U . . .
C36 C 0.5080(3) 0.36852(15) 0.50448(12) 0.0412(7) Uani 1 1 d . . . . .
H36A H 0.560782 0.390789 0.491075 0.062 Uiso 1 1 calc R U . . .
H36B H 0.519482 0.373489 0.540649 0.062 Uiso 1 1 calc R U . . .
H36C H 0.436441 0.381709 0.489534 0.062 Uiso 1 1 calc R U . . .
C37A C 0.2011(13) 0.2898(5) 0.1988(3) 0.048(2) Uani 0.57(2) 1 d D U P B 1
H37A H 0.140839 0.316252 0.192416 0.072 Uiso 0.57(2) 1 calc R U P B 1
H37B H 0.189440 0.258937 0.174201 0.072 Uiso 0.57(2) 1 calc R U P B 1
H37C H 0.266533 0.310231 0.196305 0.072 Uiso 0.57(2) 1 calc R U P B 1
C37B C 0.1616(12) 0.2963(6) 0.1994(4) 0.037(2) Uani 0.43(2) 1 d D U P B 2
H37D H 0.088130 0.308783 0.198077 0.055 Uiso 0.43(2) 1 calc R U P B 2
H37E H 0.164021 0.269495 0.172164 0.055 Uiso 0.43(2) 1 calc R U P B 2
H37F H 0.206192 0.329473 0.195993 0.055 Uiso 0.43(2) 1 calc R U P B 2
C38 C 0.1035(3) 0.20652(14) 0.26225(14) 0.0424(7) Uani 1 1 d . U . . .
H38A H 0.116407 0.186013 0.294023 0.064 Uiso 1 1 calc R U . . .
H38B H 0.101602 0.179296 0.234940 0.064 Uiso 1 1 calc R U . . .
H38C H 0.035263 0.226565 0.258151 0.064 Uiso 1 1 calc R U . . .
C39A C 0.3339(6) 0.2107(4) 0.2736(4) 0.0400(19) Uani 0.57(2) 1 d D U P B 1
H39A H 0.398853 0.233602 0.277023 0.060 Uiso 0.57(2) 1 calc R U P B 1
H39B H 0.330568 0.184175 0.245632 0.060 Uiso 0.57(2) 1 calc R U P B 1
H39C H 0.334588 0.189025 0.304259 0.060 Uiso 0.57(2) 1 calc R U P B 1
C39B C 0.3405(8) 0.2259(7) 0.2566(7) 0.051(3) Uani 0.43(2) 1 d D U P B 2
H39D H 0.387811 0.254441 0.246356 0.076 Uiso 0.43(2) 1 calc R U P B 2
H39E H 0.327823 0.195206 0.231877 0.076 Uiso 0.43(2) 1 calc R U P B 2
H39F H 0.373615 0.210030 0.288990 0.076 Uiso 0.43(2) 1 calc R U P B 2
C40 C 0.0442(3) 0.28993(16) 0.36189(13) 0.0414(7) Uani 1 1 d . . . . .
H40A H 0.009746 0.324033 0.345479 0.062 Uiso 1 1 calc R U . . .
H40B H 0.030365 0.287601 0.395824 0.062 Uiso 1 1 calc R U . . .
H40C H 0.015587 0.255930 0.343180 0.062 Uiso 1 1 calc R U . . .
C41 C 0.2431(3) 0.35296(13) 0.40924(10) 0.0319(6) Uani 1 1 d . . . . .
H41A H 0.320920 0.351867 0.416655 0.048 Uiso 1 1 calc R U . . .
H41B H 0.215869 0.347665 0.440041 0.048 Uiso 1 1 calc R U . . .
H41C H 0.219248 0.389908 0.394462 0.048 Uiso 1 1 calc R U . . .
C42 C 0.2503(3) 0.22602(14) 0.39199(13) 0.0408(7) Uani 1 1 d . . . . .
H42A H 0.230460 0.194853 0.368177 0.061 Uiso 1 1 calc R U . . .
H42B H 0.223391 0.217919 0.422457 0.061 Uiso 1 1 calc R U . . .
H42C H 0.327864 0.229498 0.399946 0.061 Uiso 1 1 calc R U . . .
C43 C 0.3377(3) 0.59224(13) 0.34550(13) 0.0377(7) Uani 1 1 d . . . . .
H43A H 0.382873 0.584198 0.321181 0.057 Uiso 1 1 calc R U . . .
H43B H 0.375030 0.618211 0.371025 0.057 Uiso 1 1 calc R U . . .
H43C H 0.271385 0.610019 0.328635 0.057 Uiso 1 1 calc R U . . .
C44 C 0.2265(3) 0.54422(15) 0.42361(12) 0.0400(7) Uani 1 1 d . . . . .
H44A H 0.160779 0.563014 0.407294 0.060 Uiso 1 1 calc R U . . .
H44B H 0.267884 0.570388 0.447734 0.060 Uiso 1 1 calc R U . . .
H44C H 0.209074 0.509898 0.440838 0.060 Uiso 1 1 calc R U . . .
C45 C 0.4330(3) 0.49246(14) 0.41131(12) 0.0364(7) Uani 1 1 d . . . . .
H45A H 0.416004 0.462075 0.433092 0.055 Uiso 1 1 calc R U . . .
H45B H 0.474153 0.522260 0.431491 0.055 Uiso 1 1 calc R U . . .
H45C H 0.474905 0.476659 0.388072 0.055 Uiso 1 1 calc R U . . .
C46 C 0.0219(3) 0.46266(16) 0.35274(15) 0.0438(8) Uani 1 1 d . . . . .
H46A H 0.039842 0.424972 0.367451 0.066 Uiso 1 1 calc R U . . .
H46B H -0.052103 0.462723 0.335042 0.066 Uiso 1 1 calc R U . . .
H46C H 0.031209 0.491502 0.379122 0.066 Uiso 1 1 calc R U . . .
C47 C 0.0691(3) 0.55231(14) 0.28355(13) 0.0369(7) Uani 1 1 d . . . . .
H47A H 0.080648 0.579763 0.311035 0.055 Uiso 1 1 calc R U . . .
H47B H -0.006445 0.551542 0.268188 0.055 Uiso 1 1 calc R U . . .
H47C H 0.110940 0.563642 0.258676 0.055 Uiso 1 1 calc R U . . .
C48 C 0.0807(3) 0.42646(13) 0.25632(13) 0.0399(7) Uani 1 1 d . . . . .
H48A H 0.129015 0.432125 0.232973 0.060 Uiso 1 1 calc R U . . .
H48B H 0.007164 0.431640 0.238863 0.060 Uiso 1 1 calc R U . . .
H48C H 0.089681 0.387780 0.270052 0.060 Uiso 1 1 calc R U . . .
O9 O 0.8162(8) 0.5746(4) 0.4491(4) 0.064(3) Uani 0.3 1 d D . P C -1
C49 C 0.7373(12) 0.6139(7) 0.4489(5) 0.067(4) Uani 0.3 1 d D . P C -1
H49A H 0.768860 0.652482 0.454407 0.081 Uiso 0.3 1 calc R U P C -1
H49B H 0.699120 0.605585 0.476275 0.081 Uiso 0.3 1 calc R U P C -1
C50 C 0.6607(13) 0.6124(8) 0.4001(6) 0.075(5) Uani 0.3 1 d D . P C -1
H50A H 0.697978 0.622604 0.373198 0.113 Uiso 0.3 1 calc R U P C -1
H50B H 0.603166 0.639754 0.400828 0.113 Uiso 0.3 1 calc R U P C -1
H50C H 0.630948 0.573982 0.394308 0.113 Uiso 0.3 1 calc R U P C -1
C51 C 0.8930(11) 0.5700(6) 0.4930(5) 0.055(3) Uani 0.3 1 d D . P C -1
H51A H 0.857514 0.565065 0.521763 0.066 Uiso 0.3 1 calc R U P C -1
H51B H 0.935707 0.605492 0.498078 0.066 Uiso 0.3 1 calc R U P C -1
C52 C 0.9642(14) 0.5204(8) 0.4896(6) 0.074(5) Uani 0.3 1 d D . P C -1
H52A H 0.921437 0.485561 0.483279 0.111 Uiso 0.3 1 calc R U P C -1
H52B H 1.015246 0.516436 0.520954 0.111 Uiso 0.3 1 calc R U P C -1
H52C H 1.002559 0.526540 0.462315 0.111 Uiso 0.3 1 calc R U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 K1 3.8460(6) . ?
U1 Si3 3.3943(8) . ?
U1 O1 2.216(2) . ?
U1 N1 2.077(2) . ?
U1 N2 2.321(2) . ?
U1 N3 2.334(2) . ?
U2 K1 3.8374(6) . ?
U2 Si8 3.3682(8) . ?
U2 Si10 3.4606(8) . ?
U2 O5 2.221(2) . ?
U2 N1 2.071(2) . ?
U2 N4 2.319(2) . ?
U2 N5 2.344(2) . ?
K1 Si1 3.5330(9) . ?
K1 Si6 3.5583(10) . ?
K1 O1 2.938(2) . ?
K1 O2 2.831(2) . ?
K1 O5 2.970(2) . ?
K1 O6 2.861(2) . ?
K1 N1 2.953(3) . ?
Si1 O1 1.602(2) . ?
Si1 O2 1.646(2) . ?
Si1 O3 1.625(2) . ?
Si1 O4 1.617(2) . ?
Si2 N2 1.723(3) . ?
Si2 C13 1.873(3) . ?
Si2 C14 1.879(4) . ?
Si2 C15 1.879(4) . ?
Si3 N2 1.725(2) . ?
Si3 C16 1.873(4) . ?
Si3 C17 1.881(4) . ?
Si3 C18 1.882(3) . ?
Si4 N3 1.719(3) . ?
Si4 C19 1.870(4) . ?
Si4 C20 1.874(4) . ?
Si4 C21 1.871(4) . ?
Si5 N3 1.724(3) . ?
Si5 C22 1.875(3) . ?
Si5 C23 1.881(4) . ?
Si5 C24 1.879(3) . ?
Si6 O5 1.611(2) . ?
Si6 O6 1.646(2) . ?
Si6 O7 1.623(2) . ?
Si6 O8 1.624(2) . ?
Si7 N4 1.721(2) . ?
Si7 C37A 1.838(8) . ?
Si7 C37B 1.910(9) . ?
Si7 C38 1.879(4) . ?
Si7 C39A 1.905(7) . ?
Si7 C39B 1.843(9) . ?
Si8 N4 1.724(2) . ?
Si8 C40 1.879(3) . ?
Si8 C41 1.884(3) . ?
Si8 C42 1.867(3) . ?
Si9 N5 1.726(2) . ?
Si9 C43 1.880(3) . ?
Si9 C44 1.882(3) . ?
Si9 C45 1.873(3) . ?
Si10 N5 1.716(2) . ?
Si10 C46 1.878(3) . ?
Si10 C47 1.876(3) . ?
Si10 C48 1.868(3) . ?
O2 C1 1.457(4) . ?
O3 C5 1.433(4) . ?
O4 C9 1.454(4) . ?
O6 C25 1.454(4) . ?
O7 C29 1.435(4) . ?
O8 C33 1.452(4) . ?
C1 C2 1.522(4) . ?
C1 C3 1.520(5) . ?
C1 C4 1.528(5) . ?
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 C6A 1.530(8) . ?
C5 C6B 1.524(11) . ?
C5 C7A 1.528(9) . ?
C5 C7B 1.506(12) . ?
C5 C8A 1.497(9) . ?
C5 C8B 1.526(13) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9 C10 1.524(5) . ?
C9 C11 1.525(6) . ?
C9 C12 1.522(6) . ?
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 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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(5) . ?
C25 C27 1.528(6) . ?
C25 C28 1.518(5) . ?
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 1.522(5) . ?
C29 C31 1.523(5) . ?
C29 C32 1.518(5) . ?
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 . ?
C33 C34 1.527(4) . ?
C33 C35 1.513(5) . ?
C33 C36 1.524(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
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 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
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 . ?
O9 C49 1.368(14) . ?
O9 C51 1.405(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.501(15) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.493(15) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si3 U1 K1 111.368(18) . . ?
O1 U1 K1 49.50(5) . . ?
O1 U1 Si3 96.14(5) . . ?
O1 U1 N2 100.41(8) . . ?
O1 U1 N3 125.19(8) . . ?
N1 U1 K1 49.46(7) . . ?
N1 U1 Si3 135.23(7) . . ?
N1 U1 O1 94.08(8) . . ?
N1 U1 N2 107.40(9) . . ?
N1 U1 N3 112.17(9) . . ?
N2 U1 K1 93.10(6) . . ?
N2 U1 Si3 27.83(6) . . ?
N2 U1 N3 114.76(8) . . ?
N3 U1 K1 151.49(6) . . ?
N3 U1 Si3 96.78(6) . . ?
Si8 U2 K1 111.540(17) . . ?
Si8 U2 Si10 85.987(19) . . ?
Si10 U2 K1 156.353(16) . . ?
O5 U2 K1 50.52(5) . . ?
O5 U2 Si8 92.95(5) . . ?
O5 U2 Si10 148.01(5) . . ?
O5 U2 N4 101.74(8) . . ?
O5 U2 N5 123.61(8) . . ?
N1 U2 K1 49.63(7) . . ?
N1 U2 Si8 133.36(7) . . ?
N1 U2 Si10 106.83(7) . . ?
N1 U2 O5 97.06(8) . . ?
N1 U2 N4 105.18(9) . . ?
N1 U2 N5 112.71(9) . . ?
N4 U2 K1 96.31(6) . . ?
N4 U2 Si8 28.33(6) . . ?
N4 U2 Si10 92.37(6) . . ?
N4 U2 N5 113.96(8) . . ?
N5 U2 K1 149.13(6) . . ?
N5 U2 Si8 98.56(6) . . ?
N5 U2 Si10 26.45(6) . . ?
U2 K1 U1 64.503(10) . . ?
Si1 K1 U1 60.463(16) . . ?
Si1 K1 U2 122.75(2) . . ?
Si1 K1 Si6 176.50(3) . . ?
Si6 K1 U1 122.74(2) . . ?
Si6 K1 U2 60.733(15) . . ?
O1 K1 U1 35.00(4) . . ?
O1 K1 U2 96.09(4) . . ?
O1 K1 Si1 26.70(4) . . ?
O1 K1 Si6 156.75(5) . . ?
O1 K1 O5 130.25(6) . . ?
O1 K1 N1 64.50(6) . . ?
O2 K1 U1 81.34(4) . . ?
O2 K1 U2 145.78(5) . . ?
O2 K1 Si1 27.22(4) . . ?
O2 K1 Si6 149.47(5) . . ?
O2 K1 O1 52.03(6) . . ?
O2 K1 O5 161.76(7) . . ?
O2 K1 O6 132.97(6) . . ?
O2 K1 N1 113.64(6) . . ?
O5 K1 U1 96.13(4) . . ?
O5 K1 U2 35.25(4) . . ?
O5 K1 Si1 156.59(4) . . ?
O5 K1 Si6 26.68(4) . . ?
O6 K1 U1 145.69(5) . . ?
O6 K1 U2 81.22(5) . . ?
O6 K1 Si1 150.60(5) . . ?
O6 K1 Si6 27.04(5) . . ?
O6 K1 O1 163.04(7) . . ?
O6 K1 O5 51.70(6) . . ?
O6 K1 N1 113.38(6) . . ?
N1 K1 U1 32.32(4) . . ?
N1 K1 U2 32.30(4) . . ?
N1 K1 Si1 91.14(5) . . ?
N1 K1 Si6 92.28(5) . . ?
N1 K1 O5 65.80(6) . . ?
O1 Si1 K1 55.48(8) . . ?
O1 Si1 O2 102.43(11) . . ?
O1 Si1 O3 114.72(12) . . ?
O1 Si1 O4 112.53(11) . . ?
O2 Si1 K1 51.89(7) . . ?
O3 Si1 K1 109.61(9) . . ?
O3 Si1 O2 111.40(12) . . ?
O4 Si1 K1 144.97(9) . . ?
O4 Si1 O2 110.77(12) . . ?
O4 Si1 O3 105.16(12) . . ?
N2 Si2 C13 111.52(14) . . ?
N2 Si2 C14 111.85(15) . . ?
N2 Si2 C15 114.33(16) . . ?
C13 Si2 C14 107.09(17) . . ?
C13 Si2 C15 105.53(18) . . ?
C14 Si2 C15 106.00(19) . . ?
N2 Si3 U1 38.93(8) . . ?
N2 Si3 C16 114.28(15) . . ?
N2 Si3 C17 112.79(16) . . ?
N2 Si3 C18 107.59(13) . . ?
C16 Si3 U1 129.19(13) . . ?
C16 Si3 C17 107.82(19) . . ?
C16 Si3 C18 106.76(17) . . ?
C17 Si3 U1 122.09(14) . . ?
C17 Si3 C18 107.22(17) . . ?
C18 Si3 U1 68.78(10) . . ?
N3 Si4 C19 107.29(15) . . ?
N3 Si4 C20 114.23(16) . . ?
N3 Si4 C21 114.23(18) . . ?
C19 Si4 C20 106.9(2) . . ?
C19 Si4 C21 107.0(2) . . ?
C21 Si4 C20 106.7(2) . . ?
N3 Si5 C22 113.26(14) . . ?
N3 Si5 C23 114.44(15) . . ?
N3 Si5 C24 106.98(14) . . ?
C22 Si5 C23 104.78(18) . . ?
C22 Si5 C24 107.31(17) . . ?
C24 Si5 C23 109.88(16) . . ?
O5 Si6 K1 55.86(7) . . ?
O5 Si6 O6 102.70(11) . . ?
O5 Si6 O7 114.70(12) . . ?
O5 Si6 O8 112.89(11) . . ?
O6 Si6 K1 52.18(7) . . ?
O7 Si6 K1 109.25(8) . . ?
O7 Si6 O6 111.74(13) . . ?
O8 Si6 K1 145.85(9) . . ?
O8 Si6 O6 110.39(12) . . ?
O8 Si6 O7 104.60(12) . . ?
N4 Si7 C37A 114.1(4) . . ?
N4 Si7 C37B 108.8(4) . . ?
N4 Si7 C38 114.95(14) . . ?
N4 Si7 C39A 108.3(3) . . ?
N4 Si7 C39B 112.1(4) . . ?
C37A Si7 C38 109.6(5) . . ?
C37A Si7 C39A 108.3(4) . . ?
C38 Si7 C37B 100.1(4) . . ?
C38 Si7 C39A 100.6(3) . . ?
C39B Si7 C37B 106.8(5) . . ?
C39B Si7 C38 113.0(6) . . ?
N4 Si8 U2 39.68(8) . . ?
N4 Si8 C40 114.89(14) . . ?
N4 Si8 C41 107.83(12) . . ?
N4 Si8 C42 112.93(14) . . ?
C40 Si8 U2 129.11(12) . . ?
C40 Si8 C41 106.59(15) . . ?
C41 Si8 U2 68.22(9) . . ?
C42 Si8 U2 123.15(12) . . ?
C42 Si8 C40 107.04(17) . . ?
C42 Si8 C41 107.13(15) . . ?
N5 Si9 C43 113.11(13) . . ?
N5 Si9 C44 113.30(14) . . ?
N5 Si9 C45 109.19(13) . . ?
C43 Si9 C44 106.10(16) . . ?
C45 Si9 C43 109.34(16) . . ?
C45 Si9 C44 105.46(16) . . ?
N5 Si10 U2 37.48(8) . . ?
N5 Si10 C46 113.87(15) . . ?
N5 Si10 C47 114.23(14) . . ?
N5 Si10 C48 108.02(14) . . ?
C46 Si10 U2 116.32(12) . . ?
C47 Si10 U2 137.21(11) . . ?
C47 Si10 C46 104.50(16) . . ?
C48 Si10 U2 71.81(11) . . ?
C48 Si10 C46 106.59(18) . . ?
C48 Si10 C47 109.31(15) . . ?
U1 O1 K1 95.50(7) . . ?
Si1 O1 U1 154.29(12) . . ?
Si1 O1 K1 97.83(9) . . ?
Si1 O2 K1 100.89(9) . . ?
C1 O2 K1 127.32(17) . . ?
C1 O2 Si1 131.60(18) . . ?
C5 O3 Si1 136.7(2) . . ?
C9 O4 Si1 134.7(2) . . ?
U2 O5 K1 94.23(7) . . ?
Si6 O5 U2 155.42(12) . . ?
Si6 O5 K1 97.46(9) . . ?
Si6 O6 K1 100.79(9) . . ?
C25 O6 K1 125.68(19) . . ?
C25 O6 Si6 132.9(2) . . ?
C29 O7 Si6 136.7(2) . . ?
C33 O8 Si6 134.2(2) . . ?
U1 N1 K1 98.23(9) . . ?
U2 N1 U1 162.51(13) . . ?
U2 N1 K1 98.07(8) . . ?
Si2 N2 U1 127.24(12) . . ?
Si2 N2 Si3 119.20(14) . . ?
Si3 N2 U1 113.24(12) . . ?
Si4 N3 U1 119.44(13) . . ?
Si4 N3 Si5 122.39(15) . . ?
Si5 N3 U1 117.87(12) . . ?
Si7 N4 U2 126.00(12) . . ?
Si7 N4 Si8 120.24(13) . . ?
Si8 N4 U2 112.00(12) . . ?
Si9 N5 U2 122.52(12) . . ?
Si10 N5 U2 116.07(12) . . ?
Si10 N5 Si9 121.18(14) . . ?
O2 C1 C2 105.2(2) . . ?
O2 C1 C3 109.8(3) . . ?
O2 C1 C4 110.5(3) . . ?
C2 C1 C4 109.7(3) . . ?
C3 C1 C2 109.9(3) . . ?
C3 C1 C4 111.5(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6A 109.9(5) . . ?
O3 C5 C6B 110.9(8) . . ?
O3 C5 C7A 103.7(8) . . ?
O3 C5 C7B 110.6(12) . . ?
O3 C5 C8A 111.0(7) . . ?
O3 C5 C8B 102.6(12) . . ?
C6B C5 C8B 109.8(8) . . ?
C7A C5 C6A 108.9(6) . . ?
C7B C5 C6B 111.6(9) . . ?
C7B C5 C8B 110.9(10) . . ?
C8A C5 C6A 112.4(5) . . ?
C8A C5 C7A 110.6(8) . . ?
C5 C6A H6AA 109.5 . . ?
C5 C6A H6AB 109.5 . . ?
C5 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5 C6B H6BA 109.5 . . ?
C5 C6B H6BB 109.5 . . ?
C5 C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C5 C7A H7AA 109.5 . . ?
C5 C7A H7AB 109.5 . . ?
C5 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C5 C7B H7BA 109.5 . . ?
C5 C7B H7BB 109.5 . . ?
C5 C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C5 C8A H8AA 109.5 . . ?
C5 C8A H8AB 109.5 . . ?
C5 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C5 C8B H8BA 109.5 . . ?
C5 C8B H8BB 109.5 . . ?
C5 C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
O4 C9 C10 110.4(3) . . ?
O4 C9 C11 109.3(3) . . ?
O4 C9 C12 105.0(3) . . ?
C10 C9 C11 110.6(4) . . ?
C12 C9 C10 110.7(4) . . ?
C12 C9 C11 110.8(3) . . ?
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 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si5 C22 H22A 109.5 . . ?
Si5 C22 H22B 109.5 . . ?
Si5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C25 C26 109.8(3) . . ?
O6 C25 C27 110.4(3) . . ?
O6 C25 C28 105.2(3) . . ?
C26 C25 C27 110.9(3) . . ?
C26 C25 C28 110.0(4) . . ?
C28 C25 C27 110.5(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C29 C30 107.6(3) . . ?
O7 C29 C31 106.3(3) . . ?
O7 C29 C32 110.8(3) . . ?
C30 C29 C31 110.6(3) . . ?
C32 C29 C30 110.6(3) . . ?
C32 C29 C31 110.8(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O8 C33 C34 105.5(3) . . ?
O8 C33 C35 110.3(3) . . ?
O8 C33 C36 110.1(2) . . ?
C35 C33 C34 109.7(3) . . ?
C35 C33 C36 110.8(3) . . ?
C36 C33 C34 110.2(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si7 C37A H37A 109.5 . . ?
Si7 C37A H37B 109.5 . . ?
Si7 C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
Si7 C37B H37D 109.5 . . ?
Si7 C37B H37E 109.5 . . ?
Si7 C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
Si7 C38 H38A 109.5 . . ?
Si7 C38 H38B 109.5 . . ?
Si7 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si7 C39A H39A 109.5 . . ?
Si7 C39A H39B 109.5 . . ?
Si7 C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
Si7 C39B H39D 109.5 . . ?
Si7 C39B H39E 109.5 . . ?
Si7 C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
Si8 C40 H40A 109.5 . . ?
Si8 C40 H40B 109.5 . . ?
Si8 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si8 C41 H41A 109.5 . . ?
Si8 C41 H41B 109.5 . . ?
Si8 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si8 C42 H42A 109.5 . . ?
Si8 C42 H42B 109.5 . . ?
Si8 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si9 C43 H43A 109.5 . . ?
Si9 C43 H43B 109.5 . . ?
Si9 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si9 C44 H44A 109.5 . . ?
Si9 C44 H44B 109.5 . . ?
Si9 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si9 C45 H45A 109.5 . . ?
Si9 C45 H45B 109.5 . . ?
Si9 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si10 C46 H46A 109.5 . . ?
Si10 C46 H46B 109.5 . . ?
Si10 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si10 C47 H47A 109.5 . . ?
Si10 C47 H47B 109.5 . . ?
Si10 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si10 C48 H48A 109.5 . . ?
Si10 C48 H48B 109.5 . . ?
Si10 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 O9 C51 116.8(11) . . ?
O9 C49 H49A 109.6 . . ?
O9 C49 H49B 109.6 . . ?
O9 C49 C50 110.2(13) . . ?
H49A C49 H49B 108.1 . . ?
C50 C49 H49A 109.6 . . ?
C50 C49 H49B 109.6 . . ?
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 . . ?
O9 C51 H51A 109.6 . . ?
O9 C51 H51B 109.6 . . ?
O9 C51 C52 110.1(11) . . ?
H51A C51 H51B 108.2 . . ?
C52 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 Si3 N2 Si2 174.0(2) . . . . ?
U2 Si8 N4 Si7 165.8(2) . . . . ?
U2 Si10 N5 Si9 -174.7(2) . . . . ?
K1 Si1 O1 U1 120.5(3) . . . . ?
K1 Si1 O2 C1 175.1(3) . . . . ?
K1 Si1 O3 C5 9.8(4) . . . . ?
K1 Si1 O4 C9 177.3(2) . . . . ?
K1 Si6 O5 U2 117.7(3) . . . . ?
K1 Si6 O6 C25 171.0(3) . . . . ?
K1 Si6 O7 C29 6.8(3) . . . . ?
K1 Si6 O8 C33 -178.4(2) . . . . ?
K1 O2 C1 C2 -5.0(4) . . . . ?
K1 O2 C1 C3 -123.3(2) . . . . ?
K1 O2 C1 C4 113.3(3) . . . . ?
K1 O6 C25 C26 -125.2(3) . . . . ?
K1 O6 C25 C27 112.3(3) . . . . ?
K1 O6 C25 C28 -6.9(4) . . . . ?
Si1 O2 C1 C2 -179.0(2) . . . . ?
Si1 O2 C1 C3 62.8(4) . . . . ?
Si1 O2 C1 C4 -60.6(4) . . . . ?
Si1 O3 C5 C6A -37.7(8) . . . . ?
Si1 O3 C5 C6B -12.9(14) . . . . ?
Si1 O3 C5 C7A -154.0(8) . . . . ?
Si1 O3 C5 C7B -137.3(11) . . . . ?
Si1 O3 C5 C8A 87.2(8) . . . . ?
Si1 O3 C5 C8B 104.4(11) . . . . ?
Si1 O4 C9 C10 -59.2(5) . . . . ?
Si1 O4 C9 C11 62.6(4) . . . . ?
Si1 O4 C9 C12 -178.4(3) . . . . ?
Si6 O6 C25 C26 65.7(4) . . . . ?
Si6 O6 C25 C27 -56.8(4) . . . . ?
Si6 O6 C25 C28 -176.0(3) . . . . ?
Si6 O7 C29 C30 101.6(4) . . . . ?
Si6 O7 C29 C31 -139.8(3) . . . . ?
Si6 O7 C29 C32 -19.4(5) . . . . ?
Si6 O8 C33 C34 178.2(2) . . . . ?
Si6 O8 C33 C35 -63.3(4) . . . . ?
Si6 O8 C33 C36 59.3(4) . . . . ?
O1 Si1 O2 K1 24.44(11) . . . . ?
O1 Si1 O2 C1 -160.5(3) . . . . ?
O1 Si1 O3 C5 -50.3(4) . . . . ?
O1 Si1 O4 C9 -121.2(3) . . . . ?
O2 Si1 O1 U1 97.3(3) . . . . ?
O2 Si1 O1 K1 -23.27(11) . . . . ?
O2 Si1 O3 C5 65.5(4) . . . . ?
O2 Si1 O4 C9 124.8(3) . . . . ?
O3 Si1 O1 U1 -141.9(3) . . . . ?
O3 Si1 O1 K1 97.57(11) . . . . ?
O3 Si1 O2 K1 -98.67(11) . . . . ?
O3 Si1 O2 C1 76.4(3) . . . . ?
O3 Si1 O4 C9 4.4(3) . . . . ?
O4 Si1 O1 U1 -21.7(3) . . . . ?
O4 Si1 O1 K1 -142.25(10) . . . . ?
O4 Si1 O2 K1 144.65(10) . . . . ?
O4 Si1 O2 C1 -40.2(3) . . . . ?
O4 Si1 O3 C5 -174.5(3) . . . . ?
O5 Si6 O6 K1 25.41(12) . . . . ?
O5 Si6 O6 C25 -163.6(3) . . . . ?
O5 Si6 O7 C29 -53.6(4) . . . . ?
O5 Si6 O8 C33 -116.0(3) . . . . ?
O6 Si6 O5 U2 93.5(3) . . . . ?
O6 Si6 O5 K1 -24.17(11) . . . . ?
O6 Si6 O7 C29 62.7(3) . . . . ?
O6 Si6 O8 C33 129.7(3) . . . . ?
O7 Si6 O5 U2 -145.0(3) . . . . ?
O7 Si6 O5 K1 97.27(11) . . . . ?
O7 Si6 O6 K1 -98.03(11) . . . . ?
O7 Si6 O6 C25 73.0(3) . . . . ?
O7 Si6 O8 C33 9.4(3) . . . . ?
O8 Si6 O5 U2 -25.3(3) . . . . ?
O8 Si6 O5 K1 -143.04(10) . . . . ?
O8 Si6 O6 K1 146.01(10) . . . . ?
O8 Si6 O6 C25 -43.0(3) . . . . ?
O8 Si6 O7 C29 -177.8(3) . . . . ?
C13 Si2 N2 U1 -26.1(2) . . . . ?
C13 Si2 N2 Si3 160.89(17) . . . . ?
C14 Si2 N2 U1 93.8(2) . . . . ?
C14 Si2 N2 Si3 -79.2(2) . . . . ?
C15 Si2 N2 U1 -145.7(2) . . . . ?
C15 Si2 N2 Si3 41.3(2) . . . . ?
C16 Si3 N2 U1 -123.00(17) . . . . ?
C16 Si3 N2 Si2 51.0(2) . . . . ?
C17 Si3 N2 U1 113.39(18) . . . . ?
C17 Si3 N2 Si2 -72.6(2) . . . . ?
C18 Si3 N2 U1 -4.65(18) . . . . ?
C18 Si3 N2 Si2 169.32(17) . . . . ?
C19 Si4 N3 U1 1.3(2) . . . . ?
C19 Si4 N3 Si5 174.81(19) . . . . ?
C20 Si4 N3 U1 -117.1(2) . . . . ?
C20 Si4 N3 Si5 56.5(3) . . . . ?
C21 Si4 N3 U1 119.7(2) . . . . ?
C21 Si4 N3 Si5 -66.8(2) . . . . ?
C22 Si5 N3 U1 109.35(18) . . . . ?
C22 Si5 N3 Si4 -64.3(2) . . . . ?
C23 Si5 N3 U1 -130.63(15) . . . . ?
C23 Si5 N3 Si4 55.7(2) . . . . ?
C24 Si5 N3 U1 -8.67(18) . . . . ?
C24 Si5 N3 Si4 177.69(17) . . . . ?
C37A Si7 N4 U2 -40.5(6) . . . . ?
C37A Si7 N4 Si8 155.8(6) . . . . ?
C37B Si7 N4 U2 -57.0(5) . . . . ?
C37B Si7 N4 Si8 139.4(5) . . . . ?
C38 Si7 N4 U2 -168.27(16) . . . . ?
C38 Si7 N4 Si8 28.1(2) . . . . ?
C39A Si7 N4 U2 80.1(4) . . . . ?
C39A Si7 N4 Si8 -83.5(4) . . . . ?
C39B Si7 N4 U2 60.9(8) . . . . ?
C39B Si7 N4 Si8 -102.8(8) . . . . ?
C40 Si8 N4 U2 122.00(16) . . . . ?
C40 Si8 N4 Si7 -72.2(2) . . . . ?
C41 Si8 N4 U2 3.33(17) . . . . ?
C41 Si8 N4 Si7 169.09(16) . . . . ?
C42 Si8 N4 U2 -114.84(16) . . . . ?
C42 Si8 N4 Si7 50.9(2) . . . . ?
C43 Si9 N5 U2 108.04(17) . . . . ?
C43 Si9 N5 Si10 -77.7(2) . . . . ?
C44 Si9 N5 U2 -131.16(16) . . . . ?
C44 Si9 N5 Si10 43.1(2) . . . . ?
C45 Si9 N5 U2 -13.95(18) . . . . ?
C45 Si9 N5 Si10 160.35(16) . . . . ?
C46 Si10 N5 U2 102.69(17) . . . . ?
C46 Si10 N5 Si9 -72.0(2) . . . . ?
C47 Si10 N5 U2 -137.35(14) . . . . ?
C47 Si10 N5 Si9 48.0(2) . . . . ?
C48 Si10 N5 U2 -15.50(18) . . . . ?
C48 Si10 N5 Si9 169.85(16) . . . . ?
C49 O9 C51 C52 172.4(14) . . . . ?
C51 O9 C49 C50 -178.6(13) . . . . ?

_olex2_date_sample_data_collection 2020-12-18
_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 2.060
_oxdiff_exptl_absorpt_empirical_full_min 0.640
####################################################################### 
# 
# 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_mk-522b
_database_code_depnum_ccdc_archive 'CCDC 2174753'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2022-05-24 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_audit_creation_date             2022-03-17
_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         'C66 H162 K6 N6 O16 Si10 U2'
_chemical_formula_sum            'C66 H162 K6 N6 O16 Si10 U2'
_chemical_formula_weight         2287.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H200 N20 O20 K6 Si10 U2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   15.1020(6)
_cell_length_b                   29.9340(16)
_cell_length_c                   27.0037(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.035(4)
_cell_angle_gamma                90
_cell_volume                     12055.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8043
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      71.0610
_cell_measurement_theta_min      3.1010
_shelx_estimated_absorpt_T_max   0.522
_shelx_estimated_absorpt_T_min   0.175
_exptl_absorpt_coefficient_mu    10.685
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.279
_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 pale green'
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4664
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0393
0 0 1 0.0361
1 -2 0 0.1138
-1 2 0 0.1289
1 2 2 0.0447
-1 -2 -2 0.0315
1 2 -2 0.0348
-1 -2 2 0.0348
2 -1 -2 0.0881

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.07
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 0.0395 -0.0422 -0.0002
0.0000 0.0001 1.0000 -0.0395 0.0422 0.0002
1.0001 -2.0001 0.0001 0.0061 0.0276 0.1430
-1.0001 2.0001 -0.0001 -0.0061 -0.0276 -0.1430
1.0000 2.0004 1.9999 0.0141 0.1940 -0.0241
-1.0000 -2.0004 -1.9999 -0.0141 -0.1940 0.0241
1.0000 1.9999 -2.0001 0.1720 0.0253 -0.0249
-1.0000 -1.9999 2.0001 -0.1720 -0.0253 0.0249
2.0001 -1.0003 -2.0000 0.1564 0.0323 0.1600

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_av_unetI/netI     0.1393
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            63694
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.764
_diffrn_reflns_theta_min         2.953
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -17.00   1.00   10.00    --  -43.01 -47.00 -31.00   98
  2  ω     -9.00  30.00   1.00   10.00    --  -43.01  47.00 117.00   39
  3  ω    -50.00 -10.00   1.00   10.00    --  -43.01  47.00 117.00   40
  4  ω     59.00 102.00   1.00   10.00    --   43.01  47.00 117.00   43
  5  ω     81.00 176.00   1.00   40.00    --  103.49  47.00 117.00   95
  6  ω     37.00  65.00   1.00   40.00    --  103.49 -47.00 -31.00   28
  7  ω     62.00  90.00   1.00   10.00    --   43.01-125.00 -90.00   28
  8  ω     28.00  97.00   1.00   10.00    --   43.01-125.00-180.00   69
  9  ω     -4.00  21.00   1.00   10.00    --   43.01 -47.00 -31.00   25
 10  ω     42.00  73.00   1.00   10.00    --   43.01-125.00-120.00   31
 11  ω     74.00 176.00   1.00   40.00    --  103.49  61.00-150.00  102
 12  ω    148.00 175.00   1.00   40.00    --  103.49 111.00 -30.00   27
 13  ω     68.00 101.00   1.00   40.00    --  103.49-111.00   0.00   33
 14  ω     79.00 106.00   1.00   40.00    --  103.49  45.00  60.00   27
 15  ω     81.00 108.00   1.00   40.00    --  103.49-111.00-180.00   27
 16  ω    126.00 161.00   1.00   40.00    --  103.49  45.00  60.00   35
 17  ω     74.00 162.00   1.00   40.00    --  103.49  61.00 150.00   88
 18  ω    125.00 172.00   1.00   40.00    --  103.49 111.00  30.00   47
;
_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      0.0495900000
_diffrn_orient_matrix_UB_12      0.0217442000
_diffrn_orient_matrix_UB_13      -0.0394775000
_diffrn_orient_matrix_UB_21      0.0685860000
_diffrn_orient_matrix_UB_22      0.0205124000
_diffrn_orient_matrix_UB_23      0.0421765000
_diffrn_orient_matrix_UB_31      0.0592670000
_diffrn_orient_matrix_UB_32      -0.0418810000
_diffrn_orient_matrix_UB_33      0.0001971000
_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                11669
_reflns_number_total             23143
_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 1.171.41.121a (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         1.802
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1008
_refine_ls_number_reflns         23143
_refine_ls_number_restraints     1527
_refine_ls_R_factor_all          0.1567
_refine_ls_R_factor_gt           0.0863
_refine_ls_restrained_S_all      1.010
_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)+(0.1006P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2436
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C64-C61 = C63-C61 = C62-C61
 1.54 with sigma of 0.02
 C62-C64 \\sim C64-C63 \\sim C62-C63
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C87)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C68) \\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 Ternary CH refined with riding coordinates:
 N2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C84(H84A,H84B)
5.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), 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), C82(H82A,H82B,
 H82C), C83(H83A,H83B,H83C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C),
 C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,
 H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,
 H98B,H98C)
;
_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 0.33559(4) 0.78261(2) 0.64348(2) 0.06796(18) Uani 1 1 d . . . . .
U2 U 0.30385(3) 0.67883(2) 0.67768(2) 0.06098(17) Uani 1 1 d . . . . .
K1 K 0.1694(2) 0.61013(13) 0.58103(12) 0.0710(9) Uani 1 1 d . . . . .
K2 K 0.5656(2) 0.76748(14) 0.69343(12) 0.0796(10) Uani 1 1 d . . . . .
K3 K 0.0111(2) 0.66160(18) 0.65600(14) 0.1023(14) Uani 1 1 d . . . . .
K4 K 0.3599(3) 0.75166(15) 0.78649(12) 0.0906(10) Uani 1 1 d . . . . .
K5 K 0.1591(3) 0.64398(17) 0.77203(15) 0.0950(12) Uani 1 1 d . . . . .
K6 K 0.4347(3) 0.69323(15) 0.57548(16) 0.1005(12) Uani 1 1 d . . . . .
Si1 Si 0.4594(3) 0.8480(2) 0.75494(18) 0.0847(11) Uani 1 1 d . . . . .
Si2 Si 0.5271(3) 0.7935(2) 0.56170(16) 0.0845(12) Uani 1 1 d . . . . .
Si3 Si 0.3739(3) 0.6410(2) 0.81711(15) 0.0821(11) Uani 1 1 d . . . . .
Si4 Si 0.3954(3) 0.58964(17) 0.59193(16) 0.0702(9) Uani 1 1 d . . . . .
Si5 Si 0.1700(4) 0.8649(2) 0.5900(3) 0.113(2) Uani 1 1 d . . . . .
Si6 Si 0.1776(4) 0.76918(19) 0.55486(17) 0.0874(13) Uani 1 1 d . . . . .
Si7 Si -0.0079(4) 0.7336(3) 0.75936(18) 0.1024(15) Uani 1 1 d . . . . .
Si8 Si -0.0743(4) 0.6391(3) 0.7847(2) 0.1193(19) Uani 1 1 d . . . . .
Si9 Si -0.0728(3) 0.62065(16) 0.52911(14) 0.0661(10) Uani 1 1 d . . . . .
Si10 Si -0.0219(3) 0.54994(18) 0.60939(14) 0.0704(10) Uani 1 1 d . . . . .
O1 O 0.4224(7) 0.8261(4) 0.7016(4) 0.079(2) Uani 1 1 d . . . . .
O2 O 0.3891(8) 0.8423(5) 0.7955(4) 0.094(2) Uani 1 1 d . . . . .
O3 O 0.5433(7) 0.8149(4) 0.7784(4) 0.0855(18) Uani 1 1 d . . . . .
O4 O 0.4868(9) 0.8986(5) 0.7565(6) 0.106(3) Uani 1 1 d . . . . .
O21 O 0.4480(7) 0.7852(4) 0.5939(4) 0.0765(17) Uani 1 1 d . . . . .
O22 O 0.5446(9) 0.7481(5) 0.5291(4) 0.097(2) Uani 1 1 d . . . . .
O23 O 0.5182(9) 0.8311(5) 0.5190(4) 0.094(3) Uani 1 1 d . . . . .
O24 O 0.6165(8) 0.7984(5) 0.6061(4) 0.089(3) Uani 1 1 d . . . . .
O41 O 0.3477(7) 0.6619(4) 0.7631(4) 0.0807(18) Uani 1 1 d . . . . .
O42 O 0.3578(8) 0.6819(5) 0.8551(4) 0.095(2) Uani 1 1 d . . . . .
O43 O 0.4722(8) 0.6187(5) 0.8316(5) 0.102(3) Uani 1 1 d . . . . .
O44 O 0.3040(9) 0.6025(5) 0.8292(5) 0.105(3) Uani 1 1 d . . . . .
O61 O 0.3547(7) 0.6204(4) 0.6296(4) 0.0736(17) Uani 1 1 d . . . . .
O62 O 0.4926(7) 0.6071(4) 0.5795(5) 0.088(2) Uani 1 1 d . . . . .
O63 O 0.4116(8) 0.5377(4) 0.6053(6) 0.104(3) Uani 1 1 d . . . . .
O64 O 0.3259(7) 0.5942(5) 0.5403(4) 0.096(3) Uani 1 1 d . . . . .
N1 N 0.4049(8) 0.7163(5) 0.6727(4) 0.0696(16) Uani 1 1 d . . . . .
N2 N 0.2509(9) 0.7494(5) 0.6927(4) 0.0748(17) Uani 1 1 d . . . . .
H2 H 0.185100 0.755625 0.689109 0.090 Uiso 1 1 calc R U . . .
N3 N 0.1947(8) 0.6508(5) 0.6770(4) 0.0723(19) Uani 1 1 d . . . . .
N4 N 0.2202(9) 0.8131(5) 0.5874(5) 0.084(2) Uani 1 1 d . . . . .
N5 N -0.0163(9) 0.6785(7) 0.7571(5) 0.100(2) Uani 1 1 d . . . . .
N6 N -0.0155(8) 0.5994(5) 0.5805(4) 0.0730(19) Uani 1 1 d . . . . .
C1 C 0.3225(14) 0.8729(8) 0.8110(9) 0.109(4) Uani 1 1 d . . . . .
C2 C 0.2739(15) 0.8454(8) 0.8445(10) 0.126(6) Uani 1 1 d . . . . .
H2A H 0.230726 0.864273 0.858350 0.190 Uiso 1 1 calc R U . . .
H2B H 0.317116 0.833031 0.871948 0.190 Uiso 1 1 calc R U . . .
H2C H 0.242107 0.820985 0.825142 0.190 Uiso 1 1 calc R U . . .
C3 C 0.2624(16) 0.8858(10) 0.7680(10) 0.149(7) Uani 1 1 d . . . . .
H3A H 0.243354 0.859377 0.747678 0.223 Uiso 1 1 calc R U . . .
H3B H 0.292332 0.906821 0.748175 0.223 Uiso 1 1 calc R U . . .
H3C H 0.209923 0.900249 0.778186 0.223 Uiso 1 1 calc R U . . .
C4 C 0.3717(15) 0.9084(8) 0.8430(10) 0.131(7) Uani 1 1 d . . . . .
H4A H 0.332453 0.920961 0.865096 0.197 Uiso 1 1 calc R U . . .
H4B H 0.389771 0.932054 0.821563 0.197 Uiso 1 1 calc R U . . .
H4C H 0.425041 0.895483 0.863253 0.197 Uiso 1 1 calc R U . . .
C5 C 0.6000(13) 0.8127(8) 0.8281(7) 0.105(4) Uani 1 1 d . . . . .
C6 C 0.5525(14) 0.7907(8) 0.8629(7) 0.119(5) Uani 1 1 d . . . . .
H6A H 0.553379 0.758339 0.857222 0.179 Uiso 1 1 calc R U . . .
H6B H 0.490364 0.801226 0.858071 0.179 Uiso 1 1 calc R U . . .
H6C H 0.581332 0.797314 0.897190 0.179 Uiso 1 1 calc R U . . .
C7 C 0.6803(13) 0.7911(9) 0.8211(8) 0.126(6) Uani 1 1 d . . . . .
H7A H 0.720426 0.789070 0.853248 0.189 Uiso 1 1 calc R U . . .
H7B H 0.709590 0.808257 0.797306 0.189 Uiso 1 1 calc R U . . .
H7C H 0.666555 0.761003 0.807787 0.189 Uiso 1 1 calc R U . . .
C8 C 0.6163(15) 0.8630(8) 0.8466(8) 0.134(6) Uani 1 1 d . . . . .
H8A H 0.558373 0.877538 0.847340 0.201 Uiso 1 1 calc R U . . .
H8B H 0.648869 0.879072 0.823491 0.201 Uiso 1 1 calc R U . . .
H8C H 0.651514 0.863236 0.880309 0.201 Uiso 1 1 calc R U . . .
C9 C 0.5334(15) 0.9275(8) 0.7251(9) 0.111(4) Uani 1 1 d . . . . .
C10 C 0.5999(13) 0.9009(6) 0.7014(9) 0.105(5) Uani 1 1 d . . . . .
H10A H 0.640376 0.885087 0.727509 0.158 Uiso 1 1 calc R U . . .
H10B H 0.634728 0.921162 0.683386 0.158 Uiso 1 1 calc R U . . .
H10C H 0.568026 0.879286 0.677865 0.158 Uiso 1 1 calc R U . . .
C11 C 0.5843(16) 0.9617(8) 0.7624(10) 0.136(7) Uani 1 1 d . . . . .
H11A H 0.541879 0.976449 0.781050 0.204 Uiso 1 1 calc R U . . .
H11B H 0.613062 0.984095 0.743774 0.204 Uiso 1 1 calc R U . . .
H11C H 0.630087 0.946119 0.785910 0.204 Uiso 1 1 calc R U . . .
C12 C 0.4663(15) 0.9493(8) 0.6879(10) 0.125(6) Uani 1 1 d . . . . .
H12A H 0.434315 0.926683 0.665678 0.188 Uiso 1 1 calc R U . . .
H12B H 0.496243 0.970254 0.668040 0.188 Uiso 1 1 calc R U . . .
H12C H 0.423623 0.965567 0.704980 0.188 Uiso 1 1 calc R U . . .
C21 C 0.5362(17) 0.7341(8) 0.4779(6) 0.111(4) Uani 1 1 d . . . . .
C22 C 0.5559(17) 0.6897(8) 0.4736(6) 0.125(6) Uani 1 1 d . . . . .
H22A H 0.522157 0.672117 0.494959 0.187 Uiso 1 1 calc R U . . .
H22B H 0.620254 0.684980 0.484253 0.187 Uiso 1 1 calc R U . . .
H22C H 0.539201 0.680290 0.438650 0.187 Uiso 1 1 calc R U . . .
C23 C 0.4336(16) 0.7456(9) 0.4554(7) 0.135(6) Uani 1 1 d . . . . .
H23A H 0.425010 0.743347 0.418750 0.202 Uiso 1 1 calc R U . . .
H23B H 0.419549 0.775985 0.465112 0.202 Uiso 1 1 calc R U . . .
H23C H 0.393859 0.724343 0.468667 0.202 Uiso 1 1 calc R U . . .
C24 C 0.5832(17) 0.7673(8) 0.4513(8) 0.134(6) Uani 1 1 d . . . . .
H24A H 0.646809 0.767976 0.465871 0.201 Uiso 1 1 calc R U . . .
H24B H 0.556810 0.796915 0.454476 0.201 Uiso 1 1 calc R U . . .
H24C H 0.577159 0.759263 0.415719 0.201 Uiso 1 1 calc R U . . .
C25 C 0.4748(16) 0.8767(8) 0.5189(8) 0.112(4) Uani 1 1 d . . . . .
C26 C 0.3743(15) 0.8721(8) 0.4994(8) 0.119(5) Uani 1 1 d . . . . .
H26A H 0.345815 0.854706 0.523309 0.178 Uiso 1 1 calc R U . . .
H26B H 0.365708 0.856893 0.466871 0.178 Uiso 1 1 calc R U . . .
H26C H 0.346981 0.901879 0.495531 0.178 Uiso 1 1 calc R U . . .
C27 C 0.4875(17) 0.8995(7) 0.5680(8) 0.125(6) Uani 1 1 d . . . . .
H27A H 0.448818 0.925975 0.565995 0.188 Uiso 1 1 calc R U . . .
H27B H 0.550303 0.908700 0.576831 0.188 Uiso 1 1 calc R U . . .
H27C H 0.471845 0.879150 0.593634 0.188 Uiso 1 1 calc R U . . .
C28 C 0.5167(17) 0.9032(9) 0.4797(9) 0.139(6) Uani 1 1 d . . . . .
H28A H 0.486986 0.895030 0.446015 0.208 Uiso 1 1 calc R U . . .
H28B H 0.580731 0.896182 0.483053 0.208 Uiso 1 1 calc R U . . .
H28C H 0.509014 0.935235 0.485070 0.208 Uiso 1 1 calc R U . . .
C29 C 0.7125(13) 0.8018(8) 0.6018(8) 0.106(4) Uani 1 1 d . . . . .
C30 C 0.7523(15) 0.7595(8) 0.5909(11) 0.138(6) Uani 1 1 d . . . . .
H30A H 0.817735 0.762422 0.596144 0.208 Uiso 1 1 calc R U . . .
H30B H 0.730917 0.751118 0.556026 0.208 Uiso 1 1 calc R U . . .
H30C H 0.735138 0.736360 0.613310 0.208 Uiso 1 1 calc R U . . .
C31 C 0.7546(14) 0.8196(9) 0.6542(10) 0.138(7) Uani 1 1 d . . . . .
H31A H 0.737352 0.800164 0.680319 0.207 Uiso 1 1 calc R U . . .
H31B H 0.732901 0.850009 0.658641 0.207 Uiso 1 1 calc R U . . .
H31C H 0.820038 0.819993 0.656866 0.207 Uiso 1 1 calc R U . . .
C32 C 0.7217(14) 0.8429(10) 0.5662(12) 0.158(8) Uani 1 1 d . . . . .
H32A H 0.760821 0.834782 0.541905 0.237 Uiso 1 1 calc R U . . .
H32B H 0.747715 0.868324 0.586331 0.237 Uiso 1 1 calc R U . . .
H32C H 0.662395 0.851139 0.548364 0.237 Uiso 1 1 calc R U . . .
C41 C 0.3483(14) 0.6823(9) 0.9067(6) 0.106(4) Uani 1 1 d . . . . .
C42 C 0.2510(14) 0.6653(8) 0.9119(8) 0.120(5) Uani 1 1 d . . . . .
H42A H 0.243637 0.634441 0.899686 0.180 Uiso 1 1 calc R U . . .
H42B H 0.206267 0.684393 0.891924 0.180 Uiso 1 1 calc R U . . .
H42C H 0.242927 0.666387 0.947142 0.180 Uiso 1 1 calc R U . . .
C43 C 0.4157(15) 0.6521(9) 0.9381(7) 0.135(7) Uani 1 1 d . . . . .
H43A H 0.391456 0.642319 0.967925 0.203 Uiso 1 1 calc R U . . .
H43B H 0.471698 0.668492 0.948397 0.203 Uiso 1 1 calc R U . . .
H43C H 0.427319 0.625969 0.918242 0.203 Uiso 1 1 calc R U . . .
C44 C 0.3513(19) 0.7298(8) 0.9243(7) 0.138(6) Uani 1 1 d . . . . .
H44A H 0.298524 0.745742 0.907263 0.207 Uiso 1 1 calc R U . . .
H44B H 0.405774 0.744128 0.916412 0.207 Uiso 1 1 calc R U . . .
H44C H 0.351677 0.730514 0.960566 0.207 Uiso 1 1 calc R U . . .
C45 C 0.5610(14) 0.6305(9) 0.8202(10) 0.117(5) Uani 1 1 d . . . . .
C46 C 0.5968(18) 0.5901(9) 0.8020(12) 0.159(7) Uani 1 1 d . . . . .
H46A H 0.590372 0.565439 0.825066 0.239 Uiso 1 1 calc R U . . .
H46B H 0.660444 0.594372 0.799825 0.239 Uiso 1 1 calc R U . . .
H46C H 0.564034 0.582903 0.768662 0.239 Uiso 1 1 calc R U . . .
C47 C 0.6146(17) 0.6423(11) 0.8702(11) 0.161(8) Uani 1 1 d . U . . .
H47A H 0.589258 0.669118 0.883385 0.242 Uiso 1 1 calc R U . . .
H47B H 0.676956 0.648136 0.866085 0.242 Uiso 1 1 calc R U . . .
H47C H 0.612703 0.617464 0.893559 0.242 Uiso 1 1 calc R U . . .
C48 C 0.5598(16) 0.6664(10) 0.7840(12) 0.160(8) Uani 1 1 d . . . . .
H48A H 0.497545 0.674389 0.770963 0.240 Uiso 1 1 calc R U . . .
H48B H 0.589914 0.656534 0.756323 0.240 Uiso 1 1 calc R U . . .
H48C H 0.591001 0.692459 0.800304 0.240 Uiso 1 1 calc R U . . .
C49 C 0.306(2) 0.5544(10) 0.8281(12) 0.148(5) Uani 1 1 d . . . . .
C50 C 0.382(2) 0.5295(10) 0.8550(15) 0.203(10) Uani 1 1 d . . . . .
H50A H 0.389638 0.536644 0.890844 0.305 Uiso 1 1 calc R U . . .
H50B H 0.436975 0.537918 0.841835 0.305 Uiso 1 1 calc R U . . .
H50C H 0.371938 0.497363 0.850296 0.305 Uiso 1 1 calc R U . . .
C51 C 0.230(2) 0.5463(11) 0.8630(16) 0.207(8) Uani 1 1 d . U . . .
H51A H 0.197424 0.518773 0.852682 0.311 Uiso 1 1 calc R U . . .
H51B H 0.188520 0.571599 0.859574 0.311 Uiso 1 1 calc R U . . .
H51C H 0.258905 0.543674 0.898046 0.311 Uiso 1 1 calc R U . . .
C52 C 0.263(2) 0.5370(11) 0.7818(15) 0.212(10) Uani 1 1 d . U . . .
H52A H 0.305327 0.538021 0.757529 0.317 Uiso 1 1 calc R U . . .
H52B H 0.210249 0.554818 0.769376 0.317 Uiso 1 1 calc R U . . .
H52C H 0.245680 0.505935 0.786376 0.317 Uiso 1 1 calc R U . . .
C61 C 0.5782(13) 0.5968(7) 0.6013(8) 0.133(5) Uani 1 1 d D . . . .
C62 C 0.5898(15) 0.6003(10) 0.6573(8) 0.182(9) Uani 1 1 d D . . . .
H62A H 0.620262 0.573547 0.672308 0.272 Uiso 1 1 calc R U . . .
H62B H 0.530824 0.602918 0.667911 0.272 Uiso 1 1 calc R U . . .
H62C H 0.625754 0.626785 0.668304 0.272 Uiso 1 1 calc R U . . .
C63 C 0.6043(16) 0.5482(8) 0.5898(11) 0.171(7) Uani 1 1 d D . . . .
H63A H 0.631262 0.533557 0.620950 0.256 Uiso 1 1 calc R U . . .
H63B H 0.647514 0.548669 0.566244 0.256 Uiso 1 1 calc R U . . .
H63C H 0.550543 0.531793 0.574864 0.256 Uiso 1 1 calc R U . . .
C64 C 0.6444(15) 0.6258(9) 0.5815(12) 0.199(10) Uani 1 1 d D . . . .
H64A H 0.635447 0.656905 0.590916 0.299 Uiso 1 1 calc R U . . .
H64B H 0.636400 0.623289 0.544921 0.299 Uiso 1 1 calc R U . . .
H64C H 0.705251 0.616319 0.595761 0.299 Uiso 1 1 calc R U . . .
C65 C 0.3685(14) 0.5032(8) 0.6323(13) 0.131(5) Uani 1 1 d . . . . .
C66 C 0.4207(15) 0.5070(8) 0.6900(11) 0.145(7) Uani 1 1 d . . . . .
H66A H 0.414143 0.478926 0.707694 0.217 Uiso 1 1 calc R U . . .
H66B H 0.394814 0.531503 0.707145 0.217 Uiso 1 1 calc R U . . .
H66C H 0.484492 0.512955 0.689799 0.217 Uiso 1 1 calc R U . . .
C67 C 0.3822(18) 0.4592(8) 0.5996(14) 0.172(8) Uani 1 1 d . . . . .
H67A H 0.445286 0.456873 0.595191 0.257 Uiso 1 1 calc R U . . .
H67B H 0.344511 0.461444 0.566630 0.257 Uiso 1 1 calc R U . . .
H67C H 0.365228 0.432591 0.617012 0.257 Uiso 1 1 calc R U . . .
C68 C 0.2745(13) 0.5154(8) 0.6331(11) 0.133(6) Uani 1 1 d . U . . .
H68A H 0.255594 0.503640 0.663681 0.199 Uiso 1 1 calc R U . . .
H68B H 0.236594 0.502748 0.603693 0.199 Uiso 1 1 calc R U . . .
H68C H 0.268570 0.548033 0.632585 0.199 Uiso 1 1 calc R U . . .
C69 C 0.3218(17) 0.5762(11) 0.4898(8) 0.137(6) Uani 1 1 d . . . . .
C70 C 0.239(2) 0.5561(11) 0.4739(11) 0.190(10) Uani 1 1 d . . . . .
H70A H 0.191173 0.575776 0.481526 0.285 Uiso 1 1 calc R U . . .
H70B H 0.236381 0.527581 0.491370 0.285 Uiso 1 1 calc R U . . .
H70C H 0.231800 0.550882 0.437690 0.285 Uiso 1 1 calc R U . . .
C71 C 0.322(2) 0.6204(11) 0.4561(8) 0.169(7) Uani 1 1 d . . . . .
H71A H 0.331523 0.612071 0.422152 0.254 Uiso 1 1 calc R U . . .
H71B H 0.370840 0.640254 0.471043 0.254 Uiso 1 1 calc R U . . .
H71C H 0.264721 0.635940 0.454374 0.254 Uiso 1 1 calc R U . . .
C72 C 0.4063(19) 0.5595(12) 0.4789(10) 0.190(9) Uani 1 1 d . . . . .
H72A H 0.415358 0.528891 0.491553 0.284 Uiso 1 1 calc R U . . .
H72B H 0.455115 0.578547 0.495281 0.284 Uiso 1 1 calc R U . . .
H72C H 0.405811 0.559754 0.442612 0.284 Uiso 1 1 calc R U . . .
C81 C 0.2559(16) 0.9087(7) 0.6205(10) 0.134(7) Uani 1 1 d . U . . .
H81A H 0.297596 0.894523 0.647446 0.201 Uiso 1 1 calc R U . . .
H81B H 0.224178 0.933063 0.634462 0.201 Uiso 1 1 calc R U . . .
H81C H 0.289363 0.920598 0.595187 0.201 Uiso 1 1 calc R U . . .
C82 C 0.0734(17) 0.8672(9) 0.6233(13) 0.161(9) Uani 1 1 d . . . . .
H82A H 0.022788 0.851295 0.603921 0.241 Uiso 1 1 calc R U . . .
H82B H 0.056795 0.898421 0.627655 0.241 Uiso 1 1 calc R U . . .
H82C H 0.089105 0.853063 0.656293 0.241 Uiso 1 1 calc R U . . .
C83 C 0.1265(17) 0.8857(7) 0.5233(10) 0.140(7) Uani 1 1 d . . . . .
H83A H 0.175944 0.886414 0.503745 0.211 Uiso 1 1 calc R U . . .
H83B H 0.101749 0.915871 0.524917 0.211 Uiso 1 1 calc R U . . .
H83C H 0.079518 0.865552 0.507150 0.211 Uiso 1 1 calc R U . . .
C84 C 0.2400(12) 0.7187(6) 0.5853(5) 0.079(3) Uani 1 1 d . . . . .
H84A H 0.295136 0.719422 0.569797 0.095 Uiso 1 1 calc R U . . .
H84B H 0.204106 0.693989 0.567900 0.095 Uiso 1 1 calc R U . . .
C85 C 0.0524(13) 0.7632(7) 0.5527(9) 0.111(6) Uani 1 1 d . . . . .
H85A H 0.039944 0.753780 0.585656 0.167 Uiso 1 1 calc R U . . .
H85B H 0.029184 0.740843 0.527517 0.167 Uiso 1 1 calc R U . . .
H85C H 0.023299 0.792024 0.543817 0.167 Uiso 1 1 calc R U . . .
C86 C 0.1931(16) 0.7753(7) 0.4865(7) 0.110(6) Uani 1 1 d . . . . .
H86A H 0.182026 0.806390 0.475909 0.165 Uiso 1 1 calc R U . . .
H86B H 0.150653 0.755726 0.465557 0.165 Uiso 1 1 calc R U . . .
H86C H 0.254490 0.766966 0.482909 0.165 Uiso 1 1 calc R U . . .
C87 C -0.0920(19) 0.7635(9) 0.7916(11) 0.154(8) Uani 1 1 d . U . . .
H87A H -0.091455 0.795426 0.783528 0.232 Uiso 1 1 calc R U . . .
H87B H -0.076496 0.759458 0.827902 0.232 Uiso 1 1 calc R U . . .
H87C H -0.151843 0.751266 0.780079 0.232 Uiso 1 1 calc R U . . .
C88 C -0.0098(14) 0.7596(9) 0.6948(8) 0.130(7) Uani 1 1 d . . . . .
H88A H 0.040711 0.748122 0.679852 0.195 Uiso 1 1 calc R U . . .
H88B H -0.004736 0.792184 0.698142 0.195 Uiso 1 1 calc R U . . .
H88C H -0.066180 0.752009 0.673325 0.195 Uiso 1 1 calc R U . . .
C89 C 0.0975(16) 0.7509(9) 0.7959(9) 0.135(7) Uani 1 1 d . . . . .
H89A H 0.146716 0.734145 0.784968 0.202 Uiso 1 1 calc R U . . .
H89B H 0.096359 0.744983 0.831479 0.202 Uiso 1 1 calc R U . . .
H89C H 0.106394 0.782932 0.790987 0.202 Uiso 1 1 calc R U . . .
C90 C -0.1272(15) 0.6623(8) 0.8380(9) 0.126(7) Uani 1 1 d . . . . .
H90A H -0.080073 0.672024 0.865007 0.189 Uiso 1 1 calc R U . . .
H90B H -0.163664 0.639120 0.850577 0.189 Uiso 1 1 calc R U . . .
H90C H -0.165262 0.687837 0.826044 0.189 Uiso 1 1 calc R U . . .
C91 C 0.0027(18) 0.5906(9) 0.8137(13) 0.167(9) Uani 1 1 d . . . . .
H91A H 0.012315 0.569575 0.787266 0.250 Uiso 1 1 calc R U . . .
H91B H -0.025973 0.575071 0.838929 0.250 Uiso 1 1 calc R U . . .
H91C H 0.060483 0.602791 0.829558 0.250 Uiso 1 1 calc R U . . .
C92 C -0.1635(18) 0.6138(11) 0.7391(11) 0.184(11) Uani 1 1 d . . . . .
H92A H -0.139847 0.606520 0.708246 0.275 Uiso 1 1 calc R U . . .
H92B H -0.213342 0.634917 0.731347 0.275 Uiso 1 1 calc R U . . .
H92C H -0.184853 0.586443 0.753272 0.275 Uiso 1 1 calc R U . . .
C93 C -0.1605(10) 0.5836(6) 0.4917(5) 0.074(4) Uani 1 1 d . . . . .
H93A H -0.181775 0.597554 0.459132 0.110 Uiso 1 1 calc R U . . .
H93B H -0.210948 0.579730 0.510069 0.110 Uiso 1 1 calc R U . . .
H93C H -0.134102 0.554429 0.486419 0.110 Uiso 1 1 calc R U . . .
C94 C -0.1365(12) 0.6721(6) 0.5419(7) 0.090(4) Uani 1 1 d . . . . .
H94A H -0.180125 0.664520 0.563840 0.134 Uiso 1 1 calc R U . . .
H94B H -0.168062 0.684108 0.510161 0.134 Uiso 1 1 calc R U . . .
H94C H -0.094643 0.694591 0.558235 0.134 Uiso 1 1 calc R U . . .
C95 C 0.0025(11) 0.6379(6) 0.4835(6) 0.080(4) Uani 1 1 d . . . . .
H95A H 0.051855 0.656043 0.500850 0.120 Uiso 1 1 calc R U . . .
H95B H -0.031832 0.655416 0.456415 0.120 Uiso 1 1 calc R U . . .
H95C H 0.026837 0.611222 0.469452 0.120 Uiso 1 1 calc R U . . .
C96 C 0.0538(11) 0.5492(7) 0.6720(6) 0.090(5) Uani 1 1 d . . . . .
H96A H 0.072548 0.518438 0.680480 0.135 Uiso 1 1 calc R U . . .
H96B H 0.021324 0.561086 0.697814 0.135 Uiso 1 1 calc R U . . .
H96C H 0.106718 0.567675 0.670181 0.135 Uiso 1 1 calc R U . . .
C97 C 0.0155(14) 0.5002(7) 0.5758(7) 0.102(5) Uani 1 1 d . . . . .
H97A H -0.027098 0.494823 0.545046 0.154 Uiso 1 1 calc R U . . .
H97B H 0.018046 0.473932 0.597530 0.154 Uiso 1 1 calc R U . . .
H97C H 0.075107 0.506014 0.567127 0.154 Uiso 1 1 calc R U . . .
C98 C -0.1381(10) 0.5337(7) 0.6206(6) 0.090(5) Uani 1 1 d . . . . .
H98A H -0.158483 0.554731 0.644213 0.135 Uiso 1 1 calc R U . . .
H98B H -0.136547 0.503443 0.634603 0.135 Uiso 1 1 calc R U . . .
H98C H -0.179439 0.534453 0.588772 0.135 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 3.2974(9) . ?
U1 K2 3.552(3) . ?
U1 K4 3.932(4) . ?
U1 K6 3.693(4) . ?
U1 Si6 3.128(4) . ?
U1 O1 2.288(10) . ?
U1 O21 2.322(11) . ?
U1 N1 2.323(13) . ?
U1 N2 2.218(14) . ?
U1 N4 2.310(13) . ?
U2 K1 3.674(3) . ?
U2 K3 4.398(4) . ?
U2 K4 3.650(3) . ?
U2 K5 3.756(4) . ?
U2 K6 3.664(4) . ?
U2 O41 2.353(10) . ?
U2 O61 2.375(10) . ?
U2 N1 1.916(13) . ?
U2 N2 2.318(14) . ?
U2 N3 1.847(13) . ?
U2 C84 2.796(15) . ?
K1 K3 3.702(5) . ?
K1 K6 4.739(5) . ?
K1 Si4 3.435(5) . ?
K1 Si9 3.719(5) . ?
K1 Si10 3.588(6) . ?
K1 O61 2.914(10) . ?
K1 O64 2.800(11) . ?
K1 N3 2.834(12) . ?
K1 N6 2.809(13) . ?
K2 K4 4.317(6) . ?
K2 K6 4.125(6) . ?
K2 Si1 3.460(6) . ?
K2 Si2 3.598(6) . ?
K2 O1 2.821(12) . ?
K2 O3 2.763(11) . ?
K2 O21 3.026(10) . ?
K2 O24 2.753(13) . ?
K2 N1 2.849(14) . ?
K3 K5 3.590(6) . ?
K3 Si7 3.574(7) . ?
K3 Si9 3.672(5) . ?
K3 Si10 3.579(7) . ?
K3 N3 2.760(13) . ?
K3 N5 2.870(14) . ?
K3 N6 2.744(13) . ?
K4 K5 4.401(6) . ?
K4 Si1 3.420(8) . ?
K4 Si3 3.413(8) . ?
K4 O2 2.755(14) . ?
K4 O3 3.390(13) . ?
K4 O41 2.758(13) . ?
K4 O42 2.793(14) . ?
K4 N1 3.417(12) . ?
K4 N2 2.798(12) . ?
K5 Si3 3.283(6) . ?
K5 Si7 3.661(7) . ?
K5 Si8 3.596(7) . ?
K5 O41 2.946(12) . ?
K5 O44 2.767(13) . ?
K5 N3 2.712(12) . ?
K5 N5 2.813(16) . ?
K6 Si2 3.354(7) . ?
K6 Si4 3.201(7) . ?
K6 O21 2.798(13) . ?
K6 O22 2.769(13) . ?
K6 O61 2.983(12) . ?
K6 O62 2.719(14) . ?
K6 N1 2.819(12) . ?
Si1 O1 1.599(11) . ?
Si1 O2 1.649(14) . ?
Si1 O3 1.654(12) . ?
Si1 O4 1.569(15) . ?
Si2 O21 1.604(12) . ?
Si2 O22 1.663(14) . ?
Si2 O23 1.602(13) . ?
Si2 O24 1.666(12) . ?
Si3 O41 1.579(11) . ?
Si3 O42 1.640(13) . ?
Si3 O43 1.619(13) . ?
Si3 O44 1.630(15) . ?
Si4 O61 1.569(11) . ?
Si4 O62 1.641(12) . ?
Si4 O63 1.606(14) . ?
Si4 O64 1.614(11) . ?
Si5 N4 1.730(16) . ?
Si5 C81 1.94(2) . ?
Si5 C82 1.83(3) . ?
Si5 C83 1.92(2) . ?
Si6 N4 1.655(15) . ?
Si6 C84 1.899(18) . ?
Si6 C85 1.89(2) . ?
Si6 C86 1.91(2) . ?
Si7 N5 1.655(19) . ?
Si7 C87 1.87(2) . ?
Si7 C88 1.90(2) . ?
Si7 C89 1.81(2) . ?
Si8 N5 1.707(19) . ?
Si8 C90 1.89(2) . ?
Si8 C91 1.95(3) . ?
Si8 C92 1.84(2) . ?
Si9 N6 1.645(13) . ?
Si9 C93 1.893(15) . ?
Si9 C94 1.877(17) . ?
Si9 C95 1.875(16) . ?
Si10 N6 1.682(15) . ?
Si10 C96 1.886(15) . ?
Si10 C97 1.876(19) . ?
Si10 C98 1.890(16) . ?
O2 C1 1.47(2) . ?
O3 C5 1.477(19) . ?
O4 C9 1.46(3) . ?
O22 C21 1.432(19) . ?
O23 C25 1.51(3) . ?
O24 C29 1.48(2) . ?
O42 C41 1.43(2) . ?
O43 C45 1.47(3) . ?
O44 C49 1.44(3) . ?
O62 C61 1.37(2) . ?
O63 C65 1.47(3) . ?
O64 C69 1.46(2) . ?
N2 H2 1.0000 . ?
C1 C2 1.50(3) . ?
C1 C3 1.41(3) . ?
C1 C4 1.49(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 1.43(3) . ?
C5 C7 1.41(3) . ?
C5 C8 1.59(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 1.50(3) . ?
C9 C11 1.55(3) . ?
C9 C12 1.46(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 1.37(3) . ?
C21 C23 1.61(3) . ?
C21 C24 1.47(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 1.48(3) . ?
C25 C28 1.54(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 1.45(3) . ?
C29 C31 1.55(3) . ?
C29 C32 1.58(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 1.58(3) . ?
C41 C43 1.52(3) . ?
C41 C44 1.49(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 1.44(3) . ?
C45 C47 1.50(3) . ?
C45 C48 1.45(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(4) . ?
C49 C51 1.60(4) . ?
C49 C52 1.41(4) . ?
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 1.500(18) . ?
C61 C63 1.551(18) . ?
C61 C64 1.484(17) . ?
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 1.64(4) . ?
C65 C67 1.62(4) . ?
C65 C68 1.47(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 1.39(3) . ?
C69 C71 1.61(4) . ?
C69 C72 1.44(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 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
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 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
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 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
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 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 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 K2 87.13(7) . . ?
U2 U1 K4 59.88(7) . . ?
U2 U1 K6 62.92(7) . . ?
K2 U1 K4 70.24(9) . . ?
K2 U1 K6 69.38(10) . . ?
K6 U1 K4 109.57(10) . . ?
Si6 U1 U2 88.06(10) . . ?
Si6 U1 K2 148.97(13) . . ?
Si6 U1 K4 131.56(12) . . ?
Si6 U1 K6 81.17(14) . . ?
O1 U1 U2 115.9(3) . . ?
O1 U1 K2 52.5(3) . . ?
O1 U1 K4 60.3(3) . . ?
O1 U1 K6 121.4(3) . . ?
O1 U1 Si6 152.1(3) . . ?
O1 U1 O21 89.1(4) . . ?
O1 U1 N1 94.3(4) . . ?
O1 U1 N4 121.1(5) . . ?
O21 U1 U2 110.1(3) . . ?
O21 U1 K2 57.5(2) . . ?
O21 U1 K4 127.6(2) . . ?
O21 U1 K6 49.2(3) . . ?
O21 U1 Si6 95.9(3) . . ?
O21 U1 N1 83.8(4) . . ?
N1 U1 U2 34.7(3) . . ?
N1 U1 K2 53.2(3) . . ?
N1 U1 K4 59.8(3) . . ?
N1 U1 K6 49.7(3) . . ?
N1 U1 Si6 113.5(3) . . ?
N2 U1 U2 44.6(4) . . ?
N2 U1 K2 109.7(3) . . ?
N2 U1 K4 44.0(3) . . ?
N2 U1 K6 106.9(4) . . ?
N2 U1 Si6 87.6(3) . . ?
N2 U1 O1 99.6(4) . . ?
N2 U1 O21 154.5(5) . . ?
N2 U1 N1 71.7(5) . . ?
N2 U1 N4 97.1(5) . . ?
N4 U1 U2 115.4(4) . . ?
N4 U1 K2 153.1(4) . . ?
N4 U1 K4 133.0(4) . . ?
N4 U1 K6 106.5(4) . . ?
N4 U1 Si6 31.0(4) . . ?
N4 U1 O21 98.8(5) . . ?
N4 U1 N1 144.5(5) . . ?
U1 U2 K1 114.63(6) . . ?
U1 U2 K3 105.10(8) . . ?
U1 U2 K4 68.73(7) . . ?
U1 U2 K5 125.26(8) . . ?
U1 U2 K6 63.82(7) . . ?
K1 U2 K3 53.69(7) . . ?
K1 U2 K5 90.61(9) . . ?
K4 U2 K1 159.82(9) . . ?
K4 U2 K3 106.18(8) . . ?
K4 U2 K5 72.90(10) . . ?
K4 U2 K6 116.85(10) . . ?
K5 U2 K3 51.51(8) . . ?
K6 U2 K1 80.45(9) . . ?
K6 U2 K3 124.29(10) . . ?
K6 U2 K5 169.73(10) . . ?
O41 U2 U1 116.5(3) . . ?
O41 U2 K1 128.0(3) . . ?
O41 U2 K3 103.2(3) . . ?
O41 U2 K4 49.1(3) . . ?
O41 U2 K5 51.7(3) . . ?
O41 U2 K6 131.4(3) . . ?
O41 U2 O61 108.2(4) . . ?
O41 U2 C84 166.1(5) . . ?
O61 U2 U1 117.8(3) . . ?
O61 U2 K1 52.4(2) . . ?
O61 U2 K3 104.2(2) . . ?
O61 U2 K4 145.6(2) . . ?
O61 U2 K5 116.0(3) . . ?
O61 U2 K6 54.3(3) . . ?
O61 U2 C84 85.5(4) . . ?
N1 U2 U1 43.6(4) . . ?
N1 U2 K1 129.5(3) . . ?
N1 U2 K3 148.7(4) . . ?
N1 U2 K4 67.7(4) . . ?
N1 U2 K5 139.9(4) . . ?
N1 U2 K6 49.3(4) . . ?
N1 U2 O41 95.2(4) . . ?
N1 U2 O61 93.6(5) . . ?
N1 U2 N2 77.2(5) . . ?
N1 U2 C84 81.6(5) . . ?
N2 U2 U1 42.2(3) . . ?
N2 U2 K1 117.8(3) . . ?
N2 U2 K3 76.3(3) . . ?
N2 U2 K4 50.0(3) . . ?
N2 U2 K5 83.2(3) . . ?
N2 U2 K6 105.4(3) . . ?
N2 U2 O41 94.4(4) . . ?
N2 U2 O61 156.4(4) . . ?
N2 U2 C84 71.7(5) . . ?
N3 U2 U1 126.4(4) . . ?
N3 U2 K1 49.1(4) . . ?
N3 U2 K3 21.3(4) . . ?
N3 U2 K4 111.9(4) . . ?
N3 U2 K5 42.9(4) . . ?
N3 U2 K6 129.2(4) . . ?
N3 U2 O41 91.5(5) . . ?
N3 U2 O61 91.4(5) . . ?
N3 U2 N1 170.0(6) . . ?
N3 U2 N2 94.8(5) . . ?
N3 U2 C84 90.1(5) . . ?
C84 U2 U1 52.6(3) . . ?
C84 U2 K1 62.0(3) . . ?
C84 U2 K3 74.5(4) . . ?
C84 U2 K4 117.9(3) . . ?
C84 U2 K5 124.6(4) . . ?
C84 U2 K6 55.2(4) . . ?
U2 K1 K3 73.20(8) . . ?
U2 K1 K6 49.68(6) . . ?
U2 K1 Si9 128.43(12) . . ?
K3 K1 K6 114.87(12) . . ?
K3 K1 Si9 59.32(10) . . ?
Si4 K1 U2 66.93(9) . . ?
Si4 K1 K3 138.22(13) . . ?
Si4 K1 K6 42.48(11) . . ?
Si4 K1 Si9 162.29(14) . . ?
Si4 K1 Si10 135.62(16) . . ?
Si9 K1 K6 136.89(14) . . ?
Si10 K1 U2 120.21(11) . . ?
Si10 K1 K3 58.78(12) . . ?
Si10 K1 K6 169.60(12) . . ?
Si10 K1 Si9 49.14(10) . . ?
O61 K1 U2 40.2(2) . . ?
O61 K1 K3 111.5(2) . . ?
O61 K1 K6 37.0(2) . . ?
O61 K1 Si4 27.0(2) . . ?
O61 K1 Si9 168.1(3) . . ?
O61 K1 Si10 134.9(3) . . ?
O64 K1 U2 88.2(2) . . ?
O64 K1 K3 160.6(3) . . ?
O64 K1 K6 46.1(3) . . ?
O64 K1 Si4 27.7(2) . . ?
O64 K1 Si9 135.0(2) . . ?
O64 K1 Si10 139.1(3) . . ?
O64 K1 O61 52.0(3) . . ?
O64 K1 N3 115.5(4) . . ?
O64 K1 N6 151.5(4) . . ?
N3 K1 U2 29.5(3) . . ?
N3 K1 K3 47.7(3) . . ?
N3 K1 K6 79.0(3) . . ?
N3 K1 Si4 90.5(3) . . ?
N3 K1 Si9 107.0(3) . . ?
N3 K1 Si10 91.1(3) . . ?
N3 K1 O61 63.9(3) . . ?
N6 K1 U2 120.4(3) . . ?
N6 K1 K3 47.4(3) . . ?
N6 K1 K6 154.8(3) . . ?
N6 K1 Si4 162.5(3) . . ?
N6 K1 Si9 24.5(3) . . ?
N6 K1 Si10 27.2(3) . . ?
N6 K1 O61 153.9(3) . . ?
N6 K1 N3 92.6(4) . . ?
U1 K2 K4 59.01(7) . . ?
U1 K2 K6 56.92(8) . . ?
U1 K2 Si2 66.45(10) . . ?
K6 K2 K4 95.12(10) . . ?
Si1 K2 U1 66.06(10) . . ?
Si1 K2 K4 50.73(13) . . ?
Si1 K2 K6 122.96(13) . . ?
Si1 K2 Si2 107.99(17) . . ?
Si2 K2 K4 125.44(13) . . ?
Si2 K2 K6 50.92(11) . . ?
O1 K2 U1 40.1(2) . . ?
O1 K2 K4 52.6(3) . . ?
O1 K2 K6 96.7(2) . . ?
O1 K2 Si1 27.1(2) . . ?
O1 K2 Si2 86.3(3) . . ?
O1 K2 O21 67.1(3) . . ?
O1 K2 N1 73.2(4) . . ?
O3 K2 U1 90.6(2) . . ?
O3 K2 K4 51.7(3) . . ?
O3 K2 K6 144.3(3) . . ?
O3 K2 Si1 28.1(2) . . ?
O3 K2 Si2 133.5(3) . . ?
O3 K2 O1 54.6(3) . . ?
O3 K2 O21 121.1(3) . . ?
O3 K2 N1 103.2(4) . . ?
O21 K2 U1 40.4(2) . . ?
O21 K2 K4 99.2(2) . . ?
O21 K2 K6 42.7(2) . . ?
O21 K2 Si1 93.0(2) . . ?
O21 K2 Si2 26.2(2) . . ?
O24 K2 U1 91.1(3) . . ?
O24 K2 K4 149.2(3) . . ?
O24 K2 K6 71.6(3) . . ?
O24 K2 Si1 113.0(3) . . ?
O24 K2 Si2 26.4(2) . . ?
O24 K2 O1 100.3(4) . . ?
O24 K2 O3 128.7(4) . . ?
O24 K2 O21 52.0(3) . . ?
O24 K2 N1 110.9(3) . . ?
N1 K2 U1 40.7(3) . . ?
N1 K2 K4 52.2(2) . . ?
N1 K2 K6 43.0(2) . . ?
N1 K2 Si1 91.4(3) . . ?
N1 K2 Si2 85.5(3) . . ?
N1 K2 O21 63.7(3) . . ?
K1 K3 U2 53.11(7) . . ?
K5 K3 U2 54.98(8) . . ?
K5 K3 K1 92.83(12) . . ?
K5 K3 Si9 147.31(18) . . ?
Si7 K3 U2 91.59(12) . . ?
Si7 K3 K1 144.70(16) . . ?
Si7 K3 K5 61.47(13) . . ?
Si7 K3 Si9 150.66(18) . . ?
Si7 K3 Si10 144.5(2) . . ?
Si9 K3 U2 110.84(11) . . ?
Si9 K3 K1 60.58(10) . . ?
Si10 K3 U2 103.78(12) . . ?
Si10 K3 K1 59.02(11) . . ?
Si10 K3 K5 101.72(17) . . ?
Si10 K3 Si9 49.57(11) . . ?
N3 K3 U2 14.1(3) . . ?
N3 K3 K1 49.4(2) . . ?
N3 K3 K5 48.4(3) . . ?
N3 K3 Si7 96.4(3) . . ?
N3 K3 Si9 109.9(3) . . ?
N3 K3 Si10 92.5(3) . . ?
N3 K3 N5 96.6(4) . . ?
N5 K3 U2 98.3(3) . . ?
N5 K3 K1 142.7(4) . . ?
N5 K3 K5 50.1(3) . . ?
N5 K3 Si7 27.0(4) . . ?
N5 K3 Si9 150.0(3) . . ?
N5 K3 Si10 117.8(4) . . ?
N6 K3 U2 101.9(3) . . ?
N6 K3 K1 48.9(3) . . ?
N6 K3 K5 123.2(3) . . ?
N6 K3 Si7 165.8(3) . . ?
N6 K3 Si9 24.7(3) . . ?
N6 K3 Si10 26.9(3) . . ?
N6 K3 N3 95.7(4) . . ?
N6 K3 N5 143.1(5) . . ?
U1 K4 K2 50.75(6) . . ?
U1 K4 K5 97.39(9) . . ?
U2 K4 U1 51.39(4) . . ?
U2 K4 K2 72.19(8) . . ?
U2 K4 K5 54.66(8) . . ?
K2 K4 K5 125.28(11) . . ?
Si1 K4 U1 62.20(10) . . ?
Si1 K4 U2 111.00(13) . . ?
Si1 K4 K2 51.56(12) . . ?
Si1 K4 K5 156.75(14) . . ?
Si3 K4 U1 117.34(12) . . ?
Si3 K4 U2 67.23(10) . . ?
Si3 K4 K2 102.99(14) . . ?
Si3 K4 K5 47.64(11) . . ?
Si3 K4 Si1 149.97(18) . . ?
Si3 K4 N1 84.5(3) . . ?
O2 K4 U1 81.0(3) . . ?
O2 K4 U2 132.3(3) . . ?
O2 K4 K2 79.8(3) . . ?
O2 K4 K5 145.9(3) . . ?
O2 K4 Si1 28.5(3) . . ?
O2 K4 Si3 158.8(3) . . ?
O2 K4 O3 48.3(3) . . ?
O2 K4 O41 169.6(4) . . ?
O2 K4 O42 134.1(4) . . ?
O2 K4 N1 109.4(4) . . ?
O2 K4 N2 99.6(4) . . ?
O3 K4 U1 75.89(19) . . ?
O3 K4 U2 111.7(2) . . ?
O3 K4 K2 39.78(19) . . ?
O3 K4 K5 164.1(2) . . ?
O3 K4 Si1 28.1(2) . . ?
O3 K4 Si3 122.5(3) . . ?
O3 K4 N1 80.5(3) . . ?
O41 K4 U1 90.7(2) . . ?
O41 K4 U2 40.1(2) . . ?
O41 K4 K2 90.1(3) . . ?
O41 K4 K5 41.1(2) . . ?
O41 K4 Si1 141.3(3) . . ?
O41 K4 Si3 27.1(2) . . ?
O41 K4 O3 123.7(3) . . ?
O41 K4 O42 54.3(3) . . ?
O41 K4 N1 60.6(3) . . ?
O41 K4 N2 76.2(4) . . ?
O42 K4 U1 144.9(3) . . ?
O42 K4 U2 93.6(3) . . ?
O42 K4 K2 123.5(3) . . ?
O42 K4 K5 55.4(3) . . ?
O42 K4 Si1 147.8(3) . . ?
O42 K4 Si3 28.5(3) . . ?
O42 K4 O3 123.7(3) . . ?
O42 K4 N1 112.9(4) . . ?
O42 K4 N2 121.1(4) . . ?
N1 K4 U1 36.0(2) . . ?
N1 K4 U2 31.2(2) . . ?
N1 K4 K2 41.2(2) . . ?
N1 K4 K5 85.7(2) . . ?
N1 K4 Si1 83.1(3) . . ?
N2 K4 U1 33.4(3) . . ?
N2 K4 U2 39.4(3) . . ?
N2 K4 K2 81.4(3) . . ?
N2 K4 K5 66.6(3) . . ?
N2 K4 Si1 90.8(3) . . ?
N2 K4 Si3 101.6(3) . . ?
N2 K4 O3 109.0(4) . . ?
N2 K4 N1 49.5(3) . . ?
U2 K5 K4 52.43(7) . . ?
K3 K5 U2 73.50(10) . . ?
K3 K5 K4 107.20(14) . . ?
K3 K5 Si7 59.05(12) . . ?
K3 K5 Si8 66.66(15) . . ?
Si3 K5 U2 67.19(11) . . ?
Si3 K5 K3 140.45(16) . . ?
Si3 K5 K4 50.19(13) . . ?
Si3 K5 Si7 132.9(2) . . ?
Si3 K5 Si8 152.86(19) . . ?
Si7 K5 U2 101.47(15) . . ?
Si7 K5 K4 85.79(16) . . ?
Si8 K5 U2 139.37(17) . . ?
Si8 K5 K4 133.88(19) . . ?
Si8 K5 Si7 50.78(19) . . ?
O41 K5 U2 38.79(19) . . ?
O41 K5 K3 112.3(2) . . ?
O41 K5 K4 38.0(3) . . ?
O41 K5 Si3 28.7(2) . . ?
O41 K5 Si7 121.3(3) . . ?
O41 K5 Si8 171.8(3) . . ?
O44 K5 U2 90.5(3) . . ?
O44 K5 K3 151.9(4) . . ?
O44 K5 K4 78.8(3) . . ?
O44 K5 Si3 29.7(3) . . ?
O44 K5 Si7 148.7(4) . . ?
O44 K5 Si8 129.1(3) . . ?
O44 K5 O41 55.7(4) . . ?
O44 K5 N5 152.8(5) . . ?
N3 K5 U2 27.6(3) . . ?
N3 K5 K3 49.6(3) . . ?
N3 K5 K4 78.0(3) . . ?
N3 K5 Si3 91.2(3) . . ?
N3 K5 Si7 95.3(3) . . ?
N3 K5 Si8 115.8(3) . . ?
N3 K5 O41 64.6(3) . . ?
N3 K5 O44 107.7(4) . . ?
N3 K5 N5 99.1(4) . . ?
N5 K5 U2 115.9(4) . . ?
N5 K5 K3 51.5(3) . . ?
N5 K5 K4 111.4(4) . . ?
N5 K5 Si3 156.5(4) . . ?
N5 K5 Si7 25.6(4) . . ?
N5 K5 Si8 27.6(4) . . ?
N5 K5 O41 145.3(5) . . ?
U1 K6 K1 87.35(9) . . ?
U1 K6 K2 53.70(7) . . ?
U2 K6 U1 53.26(5) . . ?
U2 K6 K1 49.87(6) . . ?
U2 K6 K2 74.42(9) . . ?
K2 K6 K1 124.29(11) . . ?
Si2 K6 U1 67.36(12) . . ?
Si2 K6 U2 118.14(14) . . ?
Si2 K6 K1 147.30(17) . . ?
Si2 K6 K2 56.39(11) . . ?
Si4 K6 U1 122.30(13) . . ?
Si4 K6 U2 69.38(11) . . ?
Si4 K6 K1 46.45(10) . . ?
Si4 K6 K2 119.44(16) . . ?
Si4 K6 Si2 166.2(2) . . ?
O21 K6 U1 38.9(2) . . ?
O21 K6 U2 90.8(2) . . ?
O21 K6 K1 123.2(3) . . ?
O21 K6 K2 47.2(2) . . ?
O21 K6 Si2 28.4(2) . . ?
O21 K6 Si4 159.6(3) . . ?
O21 K6 O61 130.9(3) . . ?
O21 K6 N1 67.1(4) . . ?
O22 K6 U1 96.5(3) . . ?
O22 K6 U2 147.4(3) . . ?
O22 K6 K1 153.5(3) . . ?
O22 K6 K2 77.4(3) . . ?
O22 K6 Si2 29.6(3) . . ?
O22 K6 Si4 140.7(3) . . ?
O22 K6 O21 57.7(4) . . ?
O22 K6 O61 166.4(4) . . ?
O22 K6 N1 118.1(4) . . ?
O61 K6 U1 93.3(2) . . ?
O61 K6 U2 40.3(2) . . ?
O61 K6 K1 36.0(2) . . ?
O61 K6 K2 101.4(2) . . ?
O61 K6 Si2 156.2(2) . . ?
O61 K6 Si4 29.1(2) . . ?
O62 K6 U1 145.1(3) . . ?
O62 K6 U2 93.8(3) . . ?
O62 K6 K1 76.7(2) . . ?
O62 K6 K2 111.6(3) . . ?
O62 K6 Si2 135.7(3) . . ?
O62 K6 Si4 30.8(3) . . ?
O62 K6 O21 155.8(4) . . ?
O62 K6 O22 111.6(4) . . ?
O62 K6 O61 56.0(3) . . ?
O62 K6 N1 107.0(4) . . ?
N1 K6 U1 39.0(3) . . ?
N1 K6 U2 31.0(3) . . ?
N1 K6 K1 80.8(3) . . ?
N1 K6 K2 43.6(3) . . ?
N1 K6 Si2 90.8(3) . . ?
N1 K6 Si4 92.8(3) . . ?
N1 K6 O61 65.6(4) . . ?
K4 Si1 K2 77.72(15) . . ?
O1 Si1 K2 53.6(4) . . ?
O1 Si1 K4 77.0(5) . . ?
O1 Si1 O2 112.7(6) . . ?
O1 Si1 O3 103.8(6) . . ?
O2 Si1 K2 130.0(6) . . ?
O2 Si1 K4 52.7(5) . . ?
O2 Si1 O3 102.7(7) . . ?
O3 Si1 K2 51.8(4) . . ?
O3 Si1 K4 74.9(5) . . ?
O4 Si1 K2 123.0(6) . . ?
O4 Si1 K4 158.7(6) . . ?
O4 Si1 O1 118.2(8) . . ?
O4 Si1 O2 106.0(8) . . ?
O4 Si1 O3 112.6(7) . . ?
K6 Si2 K2 72.68(14) . . ?
O21 Si2 K2 56.5(4) . . ?
O21 Si2 K6 56.1(5) . . ?
O21 Si2 O22 110.8(7) . . ?
O21 Si2 O24 102.2(6) . . ?
O22 Si2 K2 109.4(5) . . ?
O22 Si2 K6 55.3(4) . . ?
O22 Si2 O24 105.9(7) . . ?
O23 Si2 K2 147.8(5) . . ?
O23 Si2 K6 136.0(4) . . ?
O23 Si2 O21 121.0(7) . . ?
O23 Si2 O22 101.3(7) . . ?
O23 Si2 O24 115.0(7) . . ?
O24 Si2 K2 47.2(4) . . ?
O24 Si2 K6 107.6(5) . . ?
K5 Si3 K4 82.17(16) . . ?
O41 Si3 K4 52.7(5) . . ?
O41 Si3 K5 63.7(4) . . ?
O41 Si3 O42 103.9(7) . . ?
O41 Si3 O43 118.3(7) . . ?
O41 Si3 O44 112.9(6) . . ?
O42 Si3 K4 54.3(5) . . ?
O42 Si3 K5 88.6(5) . . ?
O43 Si3 K4 118.6(6) . . ?
O43 Si3 K5 156.4(6) . . ?
O43 Si3 O42 112.2(7) . . ?
O43 Si3 O44 104.9(8) . . ?
O44 Si3 K4 135.8(6) . . ?
O44 Si3 K5 57.3(5) . . ?
O44 Si3 O42 103.9(8) . . ?
K6 Si4 K1 91.06(16) . . ?
O61 Si4 K1 57.6(4) . . ?
O61 Si4 K6 67.7(5) . . ?
O61 Si4 O62 113.6(6) . . ?
O61 Si4 O63 119.0(8) . . ?
O61 Si4 O64 104.0(6) . . ?
O62 Si4 K1 146.5(5) . . ?
O62 Si4 K6 58.1(5) . . ?
O63 Si4 K1 107.8(5) . . ?
O63 Si4 K6 160.7(5) . . ?
O63 Si4 O62 104.2(7) . . ?
O63 Si4 O64 109.3(8) . . ?
O64 Si4 K1 53.7(4) . . ?
O64 Si4 K6 84.8(6) . . ?
O64 Si4 O62 106.2(7) . . ?
N4 Si5 C81 110.8(9) . . ?
N4 Si5 C82 116.1(11) . . ?
N4 Si5 C83 109.9(10) . . ?
C82 Si5 C81 107.2(13) . . ?
C82 Si5 C83 105.5(13) . . ?
C83 Si5 C81 106.7(11) . . ?
N4 Si6 U1 46.0(5) . . ?
N4 Si6 C84 106.2(7) . . ?
N4 Si6 C85 113.2(9) . . ?
N4 Si6 C86 110.0(9) . . ?
C84 Si6 U1 60.3(5) . . ?
C84 Si6 C86 111.6(9) . . ?
C85 Si6 U1 132.4(8) . . ?
C85 Si6 C84 111.3(9) . . ?
C85 Si6 C86 104.7(11) . . ?
C86 Si6 U1 122.3(7) . . ?
K3 Si7 K5 59.48(13) . . ?
N5 Si7 K3 52.0(5) . . ?
N5 Si7 K5 47.2(5) . . ?
N5 Si7 C87 116.1(11) . . ?
N5 Si7 C88 112.6(10) . . ?
N5 Si7 C89 111.1(10) . . ?
C87 Si7 K3 142.5(10) . . ?
C87 Si7 K5 144.4(9) . . ?
C87 Si7 C88 108.4(12) . . ?
C88 Si7 K3 61.6(8) . . ?
C88 Si7 K5 107.2(7) . . ?
C89 Si7 K3 115.2(9) . . ?
C89 Si7 K5 68.0(9) . . ?
C89 Si7 C87 102.3(14) . . ?
C89 Si7 C88 105.5(12) . . ?
N5 Si8 K5 49.7(6) . . ?
N5 Si8 C90 112.7(10) . . ?
N5 Si8 C91 112.1(11) . . ?
N5 Si8 C92 111.4(12) . . ?
C90 Si8 K5 126.6(7) . . ?
C90 Si8 C91 105.3(13) . . ?
C91 Si8 K5 62.4(9) . . ?
C92 Si8 K5 125.4(10) . . ?
C92 Si8 C90 108.0(12) . . ?
C92 Si8 C91 106.9(15) . . ?
K3 Si9 K1 60.11(10) . . ?
N6 Si9 K1 45.0(4) . . ?
N6 Si9 K3 44.2(5) . . ?
N6 Si9 C93 117.1(7) . . ?
N6 Si9 C94 112.3(8) . . ?
N6 Si9 C95 111.6(7) . . ?
C93 Si9 K1 135.7(6) . . ?
C93 Si9 K3 143.5(5) . . ?
C94 Si9 K1 120.2(6) . . ?
C94 Si9 K3 70.5(6) . . ?
C94 Si9 C93 104.1(8) . . ?
C95 Si9 K1 67.0(5) . . ?
C95 Si9 K3 111.4(5) . . ?
C95 Si9 C93 104.8(7) . . ?
C95 Si9 C94 106.0(9) . . ?
K3 Si10 K1 62.20(12) . . ?
N6 Si10 K1 49.7(4) . . ?
N6 Si10 K3 47.6(4) . . ?
N6 Si10 C96 110.8(8) . . ?
N6 Si10 C97 115.5(8) . . ?
N6 Si10 C98 115.0(8) . . ?
C96 Si10 K1 78.6(6) . . ?
C96 Si10 K3 70.4(7) . . ?
C96 Si10 C98 107.5(8) . . ?
C97 Si10 K1 88.9(7) . . ?
C97 Si10 K3 151.0(7) . . ?
C97 Si10 C96 103.8(9) . . ?
C97 Si10 C98 103.4(10) . . ?
C98 Si10 K1 164.2(7) . . ?
C98 Si10 K3 105.4(7) . . ?
U1 O1 K2 87.4(4) . . ?
Si1 O1 U1 158.7(8) . . ?
Si1 O1 K2 99.3(5) . . ?
Si1 O2 K4 98.8(6) . . ?
C1 O2 K4 122.2(13) . . ?
C1 O2 Si1 131.8(15) . . ?
K2 O3 K4 88.5(3) . . ?
Si1 O3 K2 100.1(5) . . ?
Si1 O3 K4 77.0(5) . . ?
C5 O3 K2 127.1(11) . . ?
C5 O3 K4 106.3(12) . . ?
C5 O3 Si1 132.5(12) . . ?
C9 O4 Si1 134.7(13) . . ?
U1 O21 K2 82.1(3) . . ?
U1 O21 K6 91.8(4) . . ?
K6 O21 K2 90.1(3) . . ?
Si2 O21 U1 172.7(7) . . ?
Si2 O21 K2 97.2(5) . . ?
Si2 O21 K6 95.4(5) . . ?
Si2 O22 K6 95.1(5) . . ?
C21 O22 K6 107.2(11) . . ?
C21 O22 Si2 138.8(15) . . ?
C25 O23 Si2 128.4(12) . . ?
Si2 O24 K2 106.4(6) . . ?
C29 O24 K2 120.0(11) . . ?
C29 O24 Si2 130.2(12) . . ?
U2 O41 K4 90.8(4) . . ?
U2 O41 K5 89.5(3) . . ?
K4 O41 K5 100.9(4) . . ?
Si3 O41 U2 169.0(8) . . ?
Si3 O41 K4 100.2(5) . . ?
Si3 O41 K5 87.6(5) . . ?
Si3 O42 K4 97.2(5) . . ?
C41 O42 K4 131.0(13) . . ?
C41 O42 Si3 131.7(15) . . ?
C45 O43 Si3 133.1(14) . . ?
Si3 O44 K5 93.0(6) . . ?
C49 O44 K5 116.9(14) . . ?
C49 O44 Si3 133.6(17) . . ?
U2 O61 K1 87.4(3) . . ?
U2 O61 K6 85.5(4) . . ?
K1 O61 K6 106.9(4) . . ?
Si4 O61 U2 168.6(7) . . ?
Si4 O61 K1 95.3(4) . . ?
Si4 O61 K6 83.2(5) . . ?
Si4 O62 K6 91.0(5) . . ?
C61 O62 K6 120.4(11) . . ?
C61 O62 Si4 131.0(12) . . ?
C65 O63 Si4 136.6(14) . . ?
Si4 O64 K1 98.6(5) . . ?
C69 O64 K1 121.1(12) . . ?
C69 O64 Si4 134.7(14) . . ?
U1 N1 K2 86.1(4) . . ?
U1 N1 K4 84.2(4) . . ?
U1 N1 K6 91.3(4) . . ?
U2 N1 U1 101.7(5) . . ?
U2 N1 K2 164.6(6) . . ?
U2 N1 K4 81.1(4) . . ?
U2 N1 K6 99.6(5) . . ?
K2 N1 K4 86.6(3) . . ?
K6 N1 K2 93.4(4) . . ?
K6 N1 K4 175.5(5) . . ?
U1 N2 U2 93.2(5) . . ?
U1 N2 K4 102.6(5) . . ?
U1 N2 H2 121.1 . . ?
U2 N2 K4 90.5(4) . . ?
U2 N2 H2 121.1 . . ?
K4 N2 H2 121.1 . . ?
U2 N3 K1 101.3(5) . . ?
U2 N3 K3 144.6(7) . . ?
U2 N3 K5 109.5(5) . . ?
K3 N3 K1 82.8(3) . . ?
K5 N3 K1 144.5(6) . . ?
K5 N3 K3 82.0(3) . . ?
Si5 N4 U1 128.2(7) . . ?
Si6 N4 U1 102.9(7) . . ?
Si6 N4 Si5 126.6(8) . . ?
K5 N5 K3 78.4(4) . . ?
Si7 N5 K3 100.9(7) . . ?
Si7 N5 K5 107.2(7) . . ?
Si7 N5 Si8 135.6(9) . . ?
Si8 N5 K3 117.0(8) . . ?
Si8 N5 K5 102.7(8) . . ?
K3 N6 K1 83.6(4) . . ?
Si9 N6 K1 110.5(6) . . ?
Si9 N6 K3 111.1(7) . . ?
Si9 N6 Si10 132.1(8) . . ?
Si10 N6 K1 103.2(6) . . ?
Si10 N6 K3 105.4(5) . . ?
O2 C1 C2 104.7(19) . . ?
O2 C1 C4 108.0(17) . . ?
C3 C1 O2 108.4(18) . . ?
C3 C1 C2 110(2) . . ?
C3 C1 C4 119(2) . . ?
C4 C1 C2 107(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 . . ?
O3 C5 C8 106.4(17) . . ?
C6 C5 O3 109.8(16) . . ?
C6 C5 C8 107.4(18) . . ?
C7 C5 O3 106.6(16) . . ?
C7 C5 C6 114(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 . . ?
O4 C9 C10 110.4(19) . . ?
O4 C9 C11 104(2) . . ?
C10 C9 C11 109.2(19) . . ?
C12 C9 O4 108.5(19) . . ?
C12 C9 C10 112(2) . . ?
C12 C9 C11 112(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 C23 103.6(17) . . ?
O22 C21 C24 107.4(17) . . ?
C22 C21 O22 112.1(18) . . ?
C22 C21 C23 112.5(19) . . ?
C22 C21 C24 119(2) . . ?
C24 C21 C23 100(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 109.0(17) . . ?
O23 C25 C28 104(2) . . ?
C26 C25 C28 107.5(19) . . ?
C27 C25 O23 114.9(18) . . ?
C27 C25 C26 109(2) . . ?
C27 C25 C28 112(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 C31 102.6(17) . . ?
O24 C29 C32 106.4(18) . . ?
C30 C29 O24 113.5(19) . . ?
C30 C29 C31 111(2) . . ?
C30 C29 C32 119(2) . . ?
C31 C29 C32 103(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 108.7(16) . . ?
O42 C41 C43 112.3(17) . . ?
O42 C41 C44 108.4(18) . . ?
C43 C41 C42 108(2) . . ?
C44 C41 C42 105.2(18) . . ?
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 C47 105(2) . . ?
C46 C45 O43 106(2) . . ?
C46 C45 C47 109(2) . . ?
C46 C45 C48 111(2) . . ?
C48 C45 O43 114.0(18) . . ?
C48 C45 C47 112(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C50 121(3) . . ?
O44 C49 C51 97(2) . . ?
C50 C49 C51 102(3) . . ?
C52 C49 O44 112(3) . . ?
C52 C49 C50 117(3) . . ?
C52 C49 C51 102(3) . . ?
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 111.7(17) . . ?
O62 C61 C63 112.2(18) . . ?
O62 C61 C64 111.1(19) . . ?
C62 C61 C63 105.9(15) . . ?
C64 C61 C62 110.1(15) . . ?
C64 C61 C63 105.6(14) . . ?
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 103.8(17) . . ?
O63 C65 C67 101(2) . . ?
C67 C65 C66 120(2) . . ?
C68 C65 O63 109.7(19) . . ?
C68 C65 C66 107(3) . . ?
C68 C65 C67 115(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 C71 103(2) . . ?
C70 C69 O64 111(2) . . ?
C70 C69 C71 105(3) . . ?
C70 C69 C72 124(3) . . ?
C72 C69 O64 114(2) . . ?
C72 C69 C71 95(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 . . ?
Si5 C81 H81A 109.5 . . ?
Si5 C81 H81B 109.5 . . ?
Si5 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Si5 C82 H82A 109.5 . . ?
Si5 C82 H82B 109.5 . . ?
Si5 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si5 C83 H83A 109.5 . . ?
Si5 C83 H83B 109.5 . . ?
Si5 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
U2 C84 H84A 101.1 . . ?
U2 C84 H84B 101.1 . . ?
Si6 C84 U2 143.5(8) . . ?
Si6 C84 H84A 101.1 . . ?
Si6 C84 H84B 101.1 . . ?
H84A C84 H84B 104.5 . . ?
Si6 C85 H85A 109.5 . . ?
Si6 C85 H85B 109.5 . . ?
Si6 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si6 C86 H86A 109.5 . . ?
Si6 C86 H86B 109.5 . . ?
Si6 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si7 C87 H87A 109.5 . . ?
Si7 C87 H87B 109.5 . . ?
Si7 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si7 C88 H88A 109.5 . . ?
Si7 C88 H88B 109.5 . . ?
Si7 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si7 C89 H89A 109.5 . . ?
Si7 C89 H89B 109.5 . . ?
Si7 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si8 C90 H90A 109.5 . . ?
Si8 C90 H90B 109.5 . . ?
Si8 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si8 C91 H91A 109.5 . . ?
Si8 C91 H91B 109.5 . . ?
Si8 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si8 C92 H92A 109.5 . . ?
Si8 C92 H92B 109.5 . . ?
Si8 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Si9 C93 H93A 109.5 . . ?
Si9 C93 H93B 109.5 . . ?
Si9 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
Si9 C94 H94A 109.5 . . ?
Si9 C94 H94B 109.5 . . ?
Si9 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
Si9 C95 H95A 109.5 . . ?
Si9 C95 H95B 109.5 . . ?
Si9 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
Si10 C96 H96A 109.5 . . ?
Si10 C96 H96B 109.5 . . ?
Si10 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
Si10 C97 H97A 109.5 . . ?
Si10 C97 H97B 109.5 . . ?
Si10 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
Si10 C98 H98A 109.5 . . ?
Si10 C98 H98B 109.5 . . ?
Si10 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 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 U2 N3 K1 92.7(5) . . . . ?
U1 U2 N3 K3 -0.9(11) . . . . ?
U1 U2 N3 K5 -105.1(5) . . . . ?
U1 Si6 N4 Si5 -163.9(16) . . . . ?
U1 Si6 C84 U2 48.2(12) . . . . ?
K1 U2 N3 K3 -93.6(10) . . . . ?
K1 U2 N3 K5 162.3(8) . . . . ?
K1 Si4 O61 U2 -103(3) . . . . ?
K1 Si4 O61 K6 -106.5(4) . . . . ?
K1 Si4 O62 K6 25.8(10) . . . . ?
K1 Si4 O62 C61 159.1(14) . . . . ?
K1 Si4 O63 C65 -30(2) . . . . ?
K1 Si4 O64 C69 -152(3) . . . . ?
K1 Si9 N6 K3 91.0(7) . . . . ?
K1 Si9 N6 Si10 -131.8(14) . . . . ?
K1 Si10 N6 K3 -86.9(5) . . . . ?
K1 Si10 N6 Si9 134.2(13) . . . . ?
K1 O64 C69 C70 -19(3) . . . . ?
K1 O64 C69 C71 93(2) . . . . ?
K1 O64 C69 C72 -165(2) . . . . ?
K2 Si1 O1 U1 107(2) . . . . ?
K2 Si1 O2 K4 -9.3(7) . . . . ?
K2 Si1 O2 C1 -158.8(13) . . . . ?
K2 Si1 O3 K4 -86.1(4) . . . . ?
K2 Si1 O3 C5 174(2) . . . . ?
K2 Si1 O4 C9 23(2) . . . . ?
K2 Si2 O21 K6 -90.8(4) . . . . ?
K2 Si2 O22 K6 51.2(5) . . . . ?
K2 Si2 O22 C21 174.7(18) . . . . ?
K2 Si2 O23 C25 -39(2) . . . . ?
K2 Si2 O24 C29 159(2) . . . . ?
K2 O3 C5 C6 -108.9(18) . . . . ?
K2 O3 C5 C7 15(3) . . . . ?
K2 O3 C5 C8 135.2(14) . . . . ?
K2 O24 C29 C30 80(2) . . . . ?
K2 O24 C29 C31 -40(2) . . . . ?
K2 O24 C29 C32 -147.9(16) . . . . ?
K3 U2 N3 K1 93.6(10) . . . . ?
K3 U2 N3 K5 -104.1(11) . . . . ?
K3 Si7 N5 K5 81.1(5) . . . . ?
K3 Si7 N5 Si8 -148.9(16) . . . . ?
K3 Si9 N6 K1 -91.0(7) . . . . ?
K3 Si9 N6 Si10 137.2(13) . . . . ?
K3 Si10 N6 K1 86.9(5) . . . . ?
K3 Si10 N6 Si9 -138.9(13) . . . . ?
K4 U2 N3 K1 171.8(2) . . . . ?
K4 U2 N3 K3 78.2(9) . . . . ?
K4 U2 N3 K5 -26.0(6) . . . . ?
K4 Si1 O1 U1 22.9(18) . . . . ?
K4 Si1 O1 K2 -84.2(4) . . . . ?
K4 Si1 O2 C1 -149.4(16) . . . . ?
K4 Si1 O3 K2 86.1(4) . . . . ?
K4 Si1 O3 C5 -100.2(18) . . . . ?
K4 Si1 O4 C9 -172.1(14) . . . . ?
K4 Si3 O41 U2 -176(4) . . . . ?
K4 Si3 O41 K5 -100.7(4) . . . . ?
K4 Si3 O42 C41 -178.4(19) . . . . ?
K4 Si3 O43 C45 -23(2) . . . . ?
K4 Si3 O44 K5 26.7(8) . . . . ?
K4 Si3 O44 C49 159.1(19) . . . . ?
K4 O2 C1 C2 30(2) . . . . ?
K4 O2 C1 C3 -87(2) . . . . ?
K4 O2 C1 C4 143.5(16) . . . . ?
K4 O3 C5 C6 -8(2) . . . . ?
K4 O3 C5 C7 115.8(18) . . . . ?
K4 O3 C5 C8 -124.1(14) . . . . ?
K4 O42 C41 C42 106.0(19) . . . . ?
K4 O42 C41 C43 -134.6(17) . . . . ?
K4 O42 C41 C44 -8(2) . . . . ?
K5 U2 N3 K1 -162.3(8) . . . . ?
K5 U2 N3 K3 104.1(11) . . . . ?
K5 Si3 O41 U2 -75(4) . . . . ?
K5 Si3 O41 K4 100.7(4) . . . . ?
K5 Si3 O42 K4 -81.3(3) . . . . ?
K5 Si3 O42 C41 100.3(16) . . . . ?
K5 Si3 O43 C45 126.2(19) . . . . ?
K5 Si3 O44 C49 132(2) . . . . ?
K5 Si7 N5 K3 -81.1(5) . . . . ?
K5 Si7 N5 Si8 130.1(16) . . . . ?
K5 Si8 N5 K3 83.2(8) . . . . ?
K5 Si8 N5 Si7 -131.5(15) . . . . ?
K5 O44 C49 C50 176(3) . . . . ?
K5 O44 C49 C51 -75(2) . . . . ?
K5 O44 C49 C52 31(4) . . . . ?
K6 U2 N3 K1 8.8(7) . . . . ?
K6 U2 N3 K3 -84.8(10) . . . . ?
K6 U2 N3 K5 171.02(19) . . . . ?
K6 Si2 O21 K2 90.8(4) . . . . ?
K6 Si2 O22 C21 124(2) . . . . ?
K6 Si2 O23 C25 108.4(14) . . . . ?
K6 Si2 O24 K2 -43.9(6) . . . . ?
K6 Si2 O24 C29 114.8(17) . . . . ?
K6 Si4 O61 U2 3(3) . . . . ?
K6 Si4 O61 K1 106.5(4) . . . . ?
K6 Si4 O62 C61 133.3(18) . . . . ?
K6 Si4 O63 C65 138(2) . . . . ?
K6 Si4 O64 K1 -95.2(4) . . . . ?
K6 Si4 O64 C69 113(2) . . . . ?
K6 O22 C21 C22 -56(2) . . . . ?
K6 O22 C21 C23 65.6(17) . . . . ?
K6 O22 C21 C24 171.4(17) . . . . ?
K6 O62 C61 C62 73.5(17) . . . . ?
K6 O62 C61 C63 -167.7(12) . . . . ?
K6 O62 C61 C64 -49.8(18) . . . . ?
Si1 O2 C1 C2 173.6(13) . . . . ?
Si1 O2 C1 C3 57(3) . . . . ?
Si1 O2 C1 C4 -73(2) . . . . ?
Si1 O3 C5 C6 79(2) . . . . ?
Si1 O3 C5 C7 -157.2(17) . . . . ?
Si1 O3 C5 C8 -37(3) . . . . ?
Si1 O4 C9 C10 -30(3) . . . . ?
Si1 O4 C9 C11 -147.6(16) . . . . ?
Si1 O4 C9 C12 93(2) . . . . ?
Si2 O22 C21 C22 -175.6(16) . . . . ?
Si2 O22 C21 C23 -54(2) . . . . ?
Si2 O22 C21 C24 52(3) . . . . ?
Si2 O23 C25 C26 -86.0(18) . . . . ?
Si2 O23 C25 C27 37(3) . . . . ?
Si2 O23 C25 C28 159.5(13) . . . . ?
Si2 O24 C29 C30 -76(3) . . . . ?
Si2 O24 C29 C31 163.5(16) . . . . ?
Si2 O24 C29 C32 56(3) . . . . ?
Si3 O42 C41 C42 -76(2) . . . . ?
Si3 O42 C41 C43 43(3) . . . . ?
Si3 O42 C41 C44 170.0(15) . . . . ?
Si3 O43 C45 C46 -130(2) . . . . ?
Si3 O43 C45 C47 115(2) . . . . ?
Si3 O43 C45 C48 -8(3) . . . . ?
Si3 O44 C49 C50 52(4) . . . . ?
Si3 O44 C49 C51 161.0(18) . . . . ?
Si3 O44 C49 C52 -93(3) . . . . ?
Si4 O62 C61 C62 -49(2) . . . . ?
Si4 O62 C61 C63 70(2) . . . . ?
Si4 O62 C61 C64 -172.3(15) . . . . ?
Si4 O63 C65 C66 -91(2) . . . . ?
Si4 O63 C65 C67 144.9(18) . . . . ?
Si4 O63 C65 C68 23(4) . . . . ?
Si4 O64 C69 C70 128(2) . . . . ?
Si4 O64 C69 C71 -119(2) . . . . ?
Si4 O64 C69 C72 -18(4) . . . . ?
O1 Si1 O2 K4 51.4(7) . . . . ?
O1 Si1 O2 C1 -98.1(16) . . . . ?
O1 Si1 O3 K2 13.9(7) . . . . ?
O1 Si1 O3 K4 -72.2(6) . . . . ?
O1 Si1 O3 C5 -172.4(17) . . . . ?
O1 Si1 O4 C9 -40(2) . . . . ?
O2 Si1 O1 U1 -17(2) . . . . ?
O2 Si1 O1 K2 -123.9(7) . . . . ?
O2 Si1 O3 K2 131.4(6) . . . . ?
O2 Si1 O3 K4 45.3(5) . . . . ?
O2 Si1 O3 C5 -54.9(19) . . . . ?
O2 Si1 O4 C9 -167.6(18) . . . . ?
O3 Si1 O1 U1 93.6(19) . . . . ?
O3 Si1 O1 K2 -13.6(7) . . . . ?
O3 Si1 O2 K4 -59.6(6) . . . . ?
O3 Si1 O2 C1 150.9(15) . . . . ?
O3 Si1 O4 C9 81(2) . . . . ?
O4 Si1 O1 U1 -141.0(18) . . . . ?
O4 Si1 O1 K2 111.9(7) . . . . ?
O4 Si1 O2 K4 -177.9(6) . . . . ?
O4 Si1 O2 C1 32.6(16) . . . . ?
O4 Si1 O3 K2 -115.0(7) . . . . ?
O4 Si1 O3 K4 158.9(7) . . . . ?
O4 Si1 O3 C5 59(2) . . . . ?
O21 Si2 O22 K6 -9.4(7) . . . . ?
O21 Si2 O22 C21 114.2(19) . . . . ?
O21 Si2 O23 C25 36.7(16) . . . . ?
O21 Si2 O24 K2 14.1(8) . . . . ?
O21 Si2 O24 C29 172.9(17) . . . . ?
O22 Si2 O21 K2 100.1(6) . . . . ?
O22 Si2 O21 K6 9.3(7) . . . . ?
O22 Si2 O23 C25 159.5(14) . . . . ?
O22 Si2 O24 K2 -101.9(6) . . . . ?
O22 Si2 O24 C29 56.8(19) . . . . ?
O23 Si2 O21 K2 -141.8(6) . . . . ?
O23 Si2 O21 K6 127.4(6) . . . . ?
O23 Si2 O22 K6 -138.9(6) . . . . ?
O23 Si2 O22 C21 -15(2) . . . . ?
O23 Si2 O24 K2 147.1(7) . . . . ?
O23 Si2 O24 C29 -54(2) . . . . ?
O24 Si2 O21 K2 -12.4(7) . . . . ?
O24 Si2 O21 K6 -103.2(6) . . . . ?
O24 Si2 O22 K6 100.7(6) . . . . ?
O24 Si2 O22 C21 -135.7(19) . . . . ?
O24 Si2 O23 C25 -86.9(16) . . . . ?
O41 U2 N3 K1 -142.3(5) . . . . ?
O41 U2 N3 K3 124.1(9) . . . . ?
O41 U2 N3 K5 19.9(6) . . . . ?
O41 Si3 O42 K4 -18.8(6) . . . . ?
O41 Si3 O42 C41 162.8(16) . . . . ?
O41 Si3 O43 C45 37(2) . . . . ?
O41 Si3 O44 K5 -32.7(8) . . . . ?
O41 Si3 O44 C49 100(2) . . . . ?
O42 Si3 O41 U2 -156(3) . . . . ?
O42 Si3 O41 K4 19.3(7) . . . . ?
O42 Si3 O41 K5 -81.4(6) . . . . ?
O42 Si3 O43 C45 -83(2) . . . . ?
O42 Si3 O44 K5 79.2(6) . . . . ?
O42 Si3 O44 C49 -148(2) . . . . ?
O43 Si3 O41 U2 79(4) . . . . ?
O43 Si3 O41 K4 -105.8(8) . . . . ?
O43 Si3 O41 K5 153.5(7) . . . . ?
O43 Si3 O42 K4 110.1(7) . . . . ?
O43 Si3 O42 C41 -68.3(18) . . . . ?
O43 Si3 O44 K5 -162.9(6) . . . . ?
O43 Si3 O44 C49 -30(2) . . . . ?
O44 Si3 O41 U2 -44(4) . . . . ?
O44 Si3 O41 K4 131.1(7) . . . . ?
O44 Si3 O41 K5 30.4(8) . . . . ?
O44 Si3 O42 K4 -137.1(6) . . . . ?
O44 Si3 O42 C41 44.5(18) . . . . ?
O44 Si3 O43 C45 164.4(19) . . . . ?
O61 U2 N3 K1 -34.1(5) . . . . ?
O61 U2 N3 K3 -127.7(9) . . . . ?
O61 U2 N3 K5 128.2(5) . . . . ?
O61 Si4 O62 K6 -40.7(7) . . . . ?
O61 Si4 O62 C61 92.7(17) . . . . ?
O61 Si4 O63 C65 32(2) . . . . ?
O61 Si4 O64 K1 -29.8(7) . . . . ?
O61 Si4 O64 C69 178(2) . . . . ?
O62 Si4 O61 U2 40(3) . . . . ?
O62 Si4 O61 K1 143.2(6) . . . . ?
O62 Si4 O61 K6 36.7(6) . . . . ?
O62 Si4 O63 C65 160(2) . . . . ?
O62 Si4 O64 K1 -149.8(6) . . . . ?
O62 Si4 O64 C69 58(2) . . . . ?
O63 Si4 O61 U2 163(3) . . . . ?
O63 Si4 O61 K1 -93.6(6) . . . . ?
O63 Si4 O61 K6 159.9(6) . . . . ?
O63 Si4 O62 K6 -171.6(6) . . . . ?
O63 Si4 O62 C61 -38.3(18) . . . . ?
O63 Si4 O64 K1 98.3(7) . . . . ?
O63 Si4 O64 C69 -54(2) . . . . ?
O64 Si4 O61 U2 -75(3) . . . . ?
O64 Si4 O61 K1 28.3(7) . . . . ?
O64 Si4 O61 K6 -78.2(6) . . . . ?
O64 Si4 O62 K6 73.0(6) . . . . ?
O64 Si4 O62 C61 -153.7(16) . . . . ?
O64 Si4 O63 C65 -87(2) . . . . ?
N1 U2 N3 K1 86(3) . . . . ?
N1 U2 N3 K3 -7(4) . . . . ?
N1 U2 N3 K5 -111(3) . . . . ?
N2 U2 N3 K1 123.2(5) . . . . ?
N2 U2 N3 K3 29.5(10) . . . . ?
N2 U2 N3 K5 -74.6(6) . . . . ?
N4 Si6 C84 U2 44.2(17) . . . . ?
C81 Si5 N4 U1 32.9(15) . . . . ?
C81 Si5 N4 Si6 -167.2(13) . . . . ?
C82 Si5 N4 U1 -89.8(15) . . . . ?
C82 Si5 N4 Si6 70.2(17) . . . . ?
C83 Si5 N4 U1 150.6(11) . . . . ?
C83 Si5 N4 Si6 -49.5(16) . . . . ?
C84 U2 N3 K1 51.5(5) . . . . ?
C84 U2 N3 K3 -42.1(10) . . . . ?
C84 U2 N3 K5 -146.3(6) . . . . ?
C84 Si6 N4 U1 4.9(9) . . . . ?
C84 Si6 N4 Si5 -159.1(11) . . . . ?
C85 Si6 N4 U1 127.3(9) . . . . ?
C85 Si6 N4 Si5 -36.6(15) . . . . ?
C85 Si6 C84 U2 -79.4(16) . . . . ?
C86 Si6 N4 U1 -116.0(9) . . . . ?
C86 Si6 N4 Si5 80.0(14) . . . . ?
C86 Si6 C84 U2 164.0(14) . . . . ?
C87 Si7 N5 K3 137.6(11) . . . . ?
C87 Si7 N5 K5 -141.3(11) . . . . ?
C87 Si7 N5 Si8 -11.2(19) . . . . ?
C88 Si7 N5 K3 11.9(10) . . . . ?
C88 Si7 N5 K5 93.0(9) . . . . ?
C88 Si7 N5 Si8 -136.9(13) . . . . ?
C89 Si7 N5 K3 -106.1(10) . . . . ?
C89 Si7 N5 K5 -25.1(12) . . . . ?
C89 Si7 N5 Si8 105.0(16) . . . . ?
C90 Si8 N5 K3 -157.2(10) . . . . ?
C90 Si8 N5 K5 119.5(10) . . . . ?
C90 Si8 N5 Si7 -12.0(18) . . . . ?
C91 Si8 N5 K3 84.1(13) . . . . ?
C91 Si8 N5 K5 0.8(13) . . . . ?
C91 Si8 N5 Si7 -130.6(16) . . . . ?
C92 Si8 N5 K3 -35.6(14) . . . . ?
C92 Si8 N5 K5 -118.9(12) . . . . ?
C92 Si8 N5 Si7 109.7(16) . . . . ?
C93 Si9 N6 K1 128.7(7) . . . . ?
C93 Si9 N6 K3 -140.3(7) . . . . ?
C93 Si9 N6 Si10 -3.1(14) . . . . ?
C94 Si9 N6 K1 -111.0(8) . . . . ?
C94 Si9 N6 K3 -20.0(9) . . . . ?
C94 Si9 N6 Si10 117.2(11) . . . . ?
C95 Si9 N6 K1 7.9(9) . . . . ?
C95 Si9 N6 K3 98.9(8) . . . . ?
C95 Si9 N6 Si10 -123.9(11) . . . . ?
C96 Si10 N6 K1 53.2(8) . . . . ?
C96 Si10 N6 K3 -33.8(8) . . . . ?
C96 Si10 N6 Si9 -172.7(10) . . . . ?
C97 Si10 N6 K1 -64.4(9) . . . . ?
C97 Si10 N6 K3 -151.3(7) . . . . ?
C97 Si10 N6 Si9 69.8(13) . . . . ?
C98 Si10 N6 K1 175.3(7) . . . . ?
C98 Si10 N6 K3 88.4(8) . . . . ?
C98 Si10 N6 Si9 -50.5(13) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 332 electrons were 
found in a volume of 2146Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.7[C6H14] per Asymmetric Unit 
which account for 340 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 -0.951 0.000 0.500 1073.4 165.8 '3.4 hexane'
2 -0.605 0.500 0.000 1073.4 165.8 '3.4 hexane'
3 0.240 0.813 0.947 10.3 0.0 ?
4 0.260 0.313 0.553 10.3 0.0 ?
5 0.740 0.687 0.447 10.3 0.0 ?
6 0.760 0.187 0.053 10.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_date_sample_data_collection 2022-01-18
_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 2.464
_oxdiff_exptl_absorpt_empirical_full_min 0.499
# start Validation Reply Form
_vrf_PLAT342_mk-522b             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03472 Ang.  
RESPONSE: This error is due to the poor quality of the dataset and to the
overall disorder affecting the periphery of the complex.
;
_vrf_PLAT973_mk-522b             
;
PROBLEM: Check Calcd Positive Resid. Density on        U2       1.72 eA-3  
RESPONSE: This residual density on the metal position is due - very likely -
to absorption effects.
;
####################################################################### 
# 
# 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_mk-539
_database_code_depnum_ccdc_archive 'CCDC 2174754'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2022-05-24 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_audit_creation_date             2022-03-28
_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         'C48 H126 N5 O8 Si10 U2, 2(C18 H36 K N2 O6)'
_chemical_formula_sum            'C84 H198 K2 N9 O20 Si10 U2'
_chemical_formula_weight         2489.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H60 N4 O20 Si8 K2 U2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.8976(4)
_cell_length_b                   14.7410(4)
_cell_length_c                   18.5692(4)
_cell_angle_alpha                106.635(2)
_cell_angle_beta                 103.811(2)
_cell_angle_gamma                95.243(2)
_cell_volume                     3487.02(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    22776
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      75.6210
_cell_measurement_theta_min      4.1460
_shelx_estimated_absorpt_T_max   0.264
_shelx_estimated_absorpt_T_min   0.119
_exptl_absorpt_coefficient_mu    8.254
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1287
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1589
0 -1 -2 0.1262
0 -2 1 0.1196
3 -8 -4 0.1235
-5 4 8 0.1088
0 9 -5 0.2729
-6 -5 -2 0.0945
0 3 -12 0.1927
-2 0 -10 0.1447
-4 -2 -7 0.1140
5 3 6 0.1198
2 0 10 0.1096
4 6 -11 0.2262
2 -3 -10 0.1530
-1 -7 -4 0.1035
-1 4 9 0.0999
0 6 6 0.1411
-7 4 7 0.0978
4 -9 3 0.1131
5 -8 1 0.1217
-9 2 3 0.0918
-8 4 0 0.1526
6 -6 6 0.1156
8 -4 0 0.2021
-8 -2 -1 0.0895
-6 1 -6 0.1103
5 -1 8 0.1080
6 0 6 0.1231
3 4 7 0.1089
-3 -6 -3 0.0928
-2 -4 -8 0.1120

_exptl_crystal_size_max          0.448
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.22
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
-0.0013 -0.0014 -0.9984 0.0685 0.0062 -0.0582
-0.0072 -1.0029 -1.9923 0.2143 0.0784 -0.0728
-0.0077 -1.9986 1.0076 0.0863 0.1259 0.1454
3.2720 -7.6850 -3.9310 0.6083 0.7937 -0.0063
-4.6390 4.4037 8.2598 -0.5440 -0.7107 0.4461
0.3216 9.4667 -4.6165 -0.4415 -0.5749 -0.6889
-5.6664 -4.6417 -2.3254 0.9594 -0.1255 0.2526
0.2310 2.5470 -11.7596 0.5891 -0.0781 -0.8043
-2.2172 -0.0176 -9.9531 0.8547 -0.1126 -0.5068
-4.0124 -2.1848 -7.1875 0.9730 -0.1277 -0.1922
4.6194 3.0042 5.8165 -0.9899 0.1298 0.0567
2.4214 0.2496 9.7112 -0.8720 0.1148 0.4759
3.8663 5.9079 -10.5457 -0.0370 -0.0213 -0.9991
1.7924 -3.2707 -9.6181 0.7710 0.4186 -0.4799
-0.5337 -7.4267 -3.7470 0.8722 0.4744 0.1195
-1.3638 4.2403 8.6966 -0.8164 -0.4434 0.3700
-0.2758 6.2705 6.0185 -0.8750 -0.4757 0.0899
-7.1329 3.5800 7.0460 -0.2030 -0.8457 0.4936
3.8786 -8.9680 2.6277 0.2118 0.8863 0.4119
4.8954 -8.4417 0.6697 0.2258 0.9439 0.2411
-8.9728 1.6138 3.3217 0.3470 -0.8375 0.4220
-8.4289 3.8324 -0.3095 0.3814 -0.9194 0.0962
5.7243 -6.3404 5.7444 -0.3483 0.8384 0.4192
8.4210 -3.8478 0.3374 -0.3815 0.9196 -0.0936
-7.9372 -1.9016 -0.6814 0.8120 -0.4973 0.3057
-6.2733 0.8205 -6.0516 0.8390 -0.5132 -0.1806
4.5521 -1.3009 8.4110 -0.8291 0.3944 0.3962
5.9976 0.1776 6.0306 -0.8933 0.4253 0.1455
2.9173 4.0393 6.5920 -0.9904 -0.0784 0.1137
-3.2872 -6.3103 -3.2255 0.9647 0.1792 0.1932
-1.5519 -3.7839 -7.8884 0.9529 0.1775 -0.2458

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41330
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.131
_diffrn_reflns_theta_min         3.176
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_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   -114.00 -11.00   1.00    2.00    --  -40.91 -67.00 -61.00  103
  2  ω    -60.00  24.00   1.00    2.00    --  -40.91  67.00  72.00   84
  3  ω     38.00  63.00   1.00    2.00    --   40.91  67.00  72.00   25
  4  ω     98.00 125.00   1.00    8.00    --  112.00  67.00  72.00   27
  5  ω    103.00 140.00   1.00    8.00    --  112.00 -67.00 -61.00   37
  6  ω     50.00  91.00   1.00    8.00    --  112.00 -67.00 -61.00   41
  7  ω   -115.00 -18.00   1.00    2.00    --  -40.91 -38.00-180.00   97
  8  ω    -29.00   6.00   1.00    2.00    --   40.91 -57.00 150.00   35
  9  ω     -5.00  20.00   1.00    2.00    --   40.91 -67.00 -61.00   25
 10  ω     63.00  94.00   1.00    2.00    --   40.91-125.00-120.00   31
 11  ω     34.00  87.00   1.00    2.00    --   40.91-125.00-180.00   53
 12  ω     82.00 123.00   1.00    8.00    --  112.00 178.00-150.00   41
 13  ω     96.00 128.00   1.00    8.00    --  112.00  30.00-150.00   32
 14  ω    102.00 151.00   1.00    8.00    --  112.00  45.00   0.00   49
 15  ω     30.00  63.00   1.00    8.00    --  112.00 -94.00 -60.00   33
 16  ω     30.00 104.00   1.00    8.00    --  112.00 -94.00-150.00   74
 17  ω    129.00 178.00   1.00    8.00    --  112.00  30.00-150.00   49
 18  ω     84.00 111.00   1.00    8.00    --  112.00  61.00 150.00   27
 19  ω    113.00 178.00   1.00    8.00    --  112.00  61.00 150.00   65
 20  ω     50.00 109.00   1.00    8.00    --  112.00-111.00 120.00   59
 21  ω    104.00 177.00   1.00    8.00    --  112.00  77.00 -60.00   73
 22  ω     83.00 178.00   1.00    8.00    --  112.00  61.00  90.00   95
 23  ω     52.00  79.00   1.00    8.00    --  112.00 -94.00-180.00   27
 24  ω     76.00 109.00   1.00    8.00    --  112.00-111.00  60.00   33
 25  ω     29.00  71.00   1.00    8.00    --  112.00 -94.00-120.00   42
 26  ω     52.00 103.00   1.00    8.00    --  112.00-111.00  30.00   51
 27  ω     74.00 107.00   1.00    8.00    --  112.00-111.00  90.00   33
 28  ω     38.00 109.00   1.00    8.00    --  112.00-111.00 -30.00   71
 29  ω    105.00 175.00   1.00    8.00    --  112.00 111.00  30.00   70
 30  ω     63.00 109.00   1.00    8.00    --  112.00-111.00-150.00   46
 31  ω     47.00 107.00   1.00    8.00    --  112.00 -94.00 120.00   60
 32  ω     82.00 131.00   1.00    8.00    --  112.00 -45.00 -90.00   49
 33  ω    104.00 178.00   1.00    8.00    --  112.00  77.00-180.00   74
 34  ω    134.00 165.00   1.00    8.00    --  112.00  77.00  30.00   31
 35  ω     46.00 109.00   1.00    8.00    --  112.00-111.00   0.00   63
 36  ω    112.00 149.00   1.00    8.00    --  112.00  77.00  60.00   37
 37  ω     36.00 109.00   1.00    8.00    --  112.00-111.00 -90.00   73
 38  ω     78.00 109.00   1.00    8.00    --  112.00-111.00 -60.00   31
 39  ω    110.00 171.00   1.00    8.00    --  112.00 111.00 -90.00   61
 40  ω     46.00  71.00   1.00    8.00    --  112.00 -94.00 -90.00   25
 41  ω     61.00  86.00   1.00    8.00    --  112.00 -94.00 150.00   25
;
_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      -0.0778982000
_diffrn_orient_matrix_UB_12      -0.0773405000
_diffrn_orient_matrix_UB_13      -0.0683794000
_diffrn_orient_matrix_UB_21      0.0791006000
_diffrn_orient_matrix_UB_22      -0.0664324000
_diffrn_orient_matrix_UB_23      -0.0061939000
_diffrn_orient_matrix_UB_31      -0.0331819000
_diffrn_orient_matrix_UB_32      -0.0431692000
_diffrn_orient_matrix_UB_33      0.0583897000
_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                13148
_reflns_number_total             14411
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.296
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         14411
_refine_ls_number_restraints     922
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.055
_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)+(0.1043P)²+7.6578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1614
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 K1-C47
 3.6 with sigma of 0.02
 K1-C45
 3.6 with sigma of 0.02
 C44-C43 \\sim C32-C31 \\sim C33-C34 \\sim C36-C35 \\sim C46-C45 \\sim C48-C47
\\sim C38-C37 \\sim C39-C40
 \\sim C41-C42
 with sigma of 0.02
 N4-C43 \\sim N4-C31 \\sim N4-C42 \\sim N5-C48 \\sim N5-C36 \\sim N5-C37
 with sigma of 0.02
 C43-C31 \\sim C31-C42
 with sigma of 0.02
 C48-C37 \\sim C37-C36
 with sigma of 0.02
 O6-C34 \\sim O6-C35 \\sim O5-C33 \\sim O5-C32 \\sim O7-C41 \\sim O7-C40 \\sim
O8-C39 \\sim O8-C38 \\sim O10-
 C47 \\sim O10-C46 \\sim O9-C45 \\sim O9-C44
 with sigma of 0.02
 C40-C41 \\sim C39-C38 \\sim C47-C46 \\sim C45-C44 \\sim C35-C34 \\sim C33-C32
 with sigma of 0.02
 C29-C28 \\sim C28-C30 \\sim C29-C30
 with sigma of 0.02
 Si5-C25 \\sim Si5-C26 \\sim Si5-C27 \\sim Si6-C29 \\sim Si6-C28 \\sim Si6-C30
 with sigma of 0.02
 C25-C27 \\sim C27-C26 \\sim C25-C26
 with sigma of 0.02
 C13-C14 \\sim C14-C15 \\sim C13-C15
 with sigma of 0.02
 C10-C12 \\sim C12-C11 \\sim C10-C11
 with sigma of 0.02
 C9-C10 \\sim C9-C13 \\sim C9-C12 \\sim C9-C15 \\sim C9-C11 \\sim C9-C14
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C44) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C2) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
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(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
 Fixed Sof: Si5(0.5) Si6(0.5) N1(0.5) H1(0.5) C25(0.5) H25A(0.5) H25B(0.5)
 H25C(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C27(0.5) H27A(0.5) H27B(0.5)
 H27C(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C29(0.5) H29A(0.5) H29B(0.5)
 H29C(0.5) C30(0.5) H30A(0.5) H30B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
  C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1)
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),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_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 0.44860(2) 0.42304(2) 0.38920(2) 0.03936(9) Uani 1 1 d . . . . .
Si1 Si 0.57188(14) 0.20951(13) 0.31509(11) 0.0471(4) Uani 1 1 d . . . . .
Si2 Si 0.5311(2) 0.5317(3) 0.2584(2) 0.0926(10) Uani 1 1 d . . . . .
Si3 Si 0.3571(3) 0.60047(17) 0.30894(14) 0.0745(7) Uani 1 1 d . . . . .
Si4 Si 0.22874(14) 0.26745(14) 0.25202(12) 0.0511(4) Uani 1 1 d . . . . .
Si5 Si 0.2223(3) 0.2920(3) 0.4125(3) 0.0525(8) Uani 0.5 1 d D . P A 1
Si6 Si 0.2556(3) 0.3584(4) 0.4323(3) 0.0593(10) Uani 0.5 1 d D . P A 2
O1 O 0.5306(4) 0.3002(3) 0.3582(3) 0.0524(10) Uani 1 1 d . . . . .
O2 O 0.4882(5) 0.1533(5) 0.2313(4) 0.0705(14) Uani 1 1 d . . . . .
O3 O 0.6755(4) 0.2333(4) 0.2920(4) 0.0591(11) Uani 1 1 d . . . . .
O4 O 0.5975(4) 0.1355(4) 0.3640(4) 0.0592(11) Uani 1 1 d . . . . .
N1 N 0.5737(10) 0.5165(9) 0.4850(7) 0.054(3) Uani 0.5 1 d . . P A 1
H1 H 0.631928 0.531519 0.476742 0.065 Uiso 0.5 1 calc R U P A 1
N2 N 0.4443(6) 0.5263(6) 0.3081(4) 0.0704(13) Uani 1 1 d . . . . .
N3 N 0.2867(4) 0.3266(5) 0.3481(4) 0.0525(11) Uani 1 1 d . . . . .
C1 C 0.4956(9) 0.0883(10) 0.1608(6) 0.093(2) Uani 1 1 d . . . . .
C2 C 0.3888(11) 0.0309(10) 0.1188(8) 0.112(3) Uani 1 1 d . U . . .
H2A H 0.366131 -0.001677 0.152467 0.168 Uiso 1 1 calc R U . . .
H2B H 0.389225 -0.016903 0.069797 0.168 Uiso 1 1 calc R U . . .
H2C H 0.342930 0.074850 0.107250 0.168 Uiso 1 1 calc R U . . .
C3 C 0.5289(13) 0.1411(13) 0.1123(8) 0.124(4) Uani 1 1 d . . . . .
H3A H 0.496337 0.197757 0.115532 0.186 Uiso 1 1 calc R U . . .
H3B H 0.510524 0.099205 0.057766 0.186 Uiso 1 1 calc R U . . .
H3C H 0.602074 0.161369 0.131199 0.186 Uiso 1 1 calc R U . . .
C4 C 0.5672(10) 0.0175(10) 0.1757(8) 0.109(3) Uani 1 1 d . . . . .
H4A H 0.631369 0.053456 0.212726 0.163 Uiso 1 1 calc R U . . .
H4B H 0.578900 -0.018671 0.126283 0.163 Uiso 1 1 calc R U . . .
H4C H 0.536893 -0.027096 0.197618 0.163 Uiso 1 1 calc R U . . .
C5 C 0.7766(7) 0.2645(7) 0.3393(6) 0.0702(17) Uani 1 1 d . . . . .
C6 C 0.8308(9) 0.3076(11) 0.2907(9) 0.103(3) Uani 1 1 d . . . . .
H6A H 0.828120 0.257529 0.242055 0.155 Uiso 1 1 calc R U . . .
H6B H 0.901096 0.333355 0.320680 0.155 Uiso 1 1 calc R U . . .
H6C H 0.797756 0.359413 0.278433 0.155 Uiso 1 1 calc R U . . .
C7 C 0.8233(8) 0.1776(9) 0.3512(8) 0.085(2) Uani 1 1 d . . . . .
H7A H 0.793586 0.152641 0.386082 0.128 Uiso 1 1 calc R U . . .
H7B H 0.896079 0.197298 0.374623 0.128 Uiso 1 1 calc R U . . .
H7C H 0.810052 0.127315 0.300601 0.128 Uiso 1 1 calc R U . . .
C8 C 0.7834(9) 0.3355(9) 0.4161(8) 0.097(3) Uani 1 1 d . . . . .
H8A H 0.742098 0.384159 0.408099 0.146 Uiso 1 1 calc R U . . .
H8B H 0.853573 0.366668 0.441826 0.146 Uiso 1 1 calc R U . . .
H8C H 0.759036 0.302706 0.448967 0.146 Uiso 1 1 calc R U . . .
C9 C 0.5418(6) 0.0911(6) 0.4051(5) 0.0690(17) Uani 1 1 d D . . . .
C10 C 0.4316(10) 0.0644(14) 0.3561(11) 0.077(4) Uani 0.499(14) 1 d D . P B 1
H10A H 0.390330 0.040198 0.384914 0.116 Uiso 0.499(14) 1 calc R U P B 1
H10B H 0.425510 0.014495 0.306492 0.116 Uiso 0.499(14) 1 calc R U P B 1
H10C H 0.408495 0.121383 0.345619 0.116 Uiso 0.499(14) 1 calc R U P B 1
C11 C 0.5582(13) 0.1542(12) 0.4858(9) 0.074(4) Uani 0.499(14) 1 d D . P B 1
H11A H 0.579349 0.220876 0.489082 0.111 Uiso 0.499(14) 1 calc R U P B 1
H11B H 0.610682 0.134897 0.521190 0.111 Uiso 0.499(14) 1 calc R U P B 1
H11C H 0.495567 0.148907 0.500971 0.111 Uiso 0.499(14) 1 calc R U P B 1
C12 C 0.5826(14) -0.0040(11) 0.4020(12) 0.080(5) Uani 0.499(14) 1 d D . P B 1
H12A H 0.542970 -0.042417 0.423494 0.120 Uiso 0.499(14) 1 calc R U P B 1
H12B H 0.653179 0.010595 0.432992 0.120 Uiso 0.499(14) 1 calc R U P B 1
H12C H 0.577472 -0.040268 0.347624 0.120 Uiso 0.499(14) 1 calc R U P B 1
C13 C 0.4787(16) -0.0017(12) 0.3572(13) 0.101(6) Uani 0.501(14) 1 d D . P B 2
H13A H 0.448565 -0.029827 0.390271 0.151 Uiso 0.501(14) 1 calc R U P B 2
H13B H 0.519939 -0.044995 0.333259 0.151 Uiso 0.501(14) 1 calc R U P B 2
H13C H 0.425308 0.007644 0.316120 0.151 Uiso 0.501(14) 1 calc R U P B 2
C14 C 0.4752(13) 0.1620(13) 0.4415(12) 0.081(5) Uani 0.501(14) 1 d D . P B 2
H14A H 0.429871 0.178712 0.399900 0.122 Uiso 0.501(14) 1 calc R U P B 2
H14B H 0.518791 0.220429 0.479563 0.122 Uiso 0.501(14) 1 calc R U P B 2
H14C H 0.435590 0.130899 0.467745 0.122 Uiso 0.501(14) 1 calc R U P B 2
C15 C 0.6223(12) 0.0841(13) 0.4756(10) 0.076(4) Uani 0.501(14) 1 d D . P B 2
H15A H 0.650679 0.148730 0.512454 0.113 Uiso 0.501(14) 1 calc R U P B 2
H15B H 0.675926 0.054021 0.457395 0.113 Uiso 0.501(14) 1 calc R U P B 2
H15C H 0.591598 0.045208 0.501704 0.113 Uiso 0.501(14) 1 calc R U P B 2
C16 C 0.6094(15) 0.4506(15) 0.2684(12) 0.144(4) Uani 1 1 d . U . . .
H16A H 0.602731 0.428145 0.312053 0.216 Uiso 1 1 calc R U . . .
H16B H 0.679045 0.481299 0.278721 0.216 Uiso 1 1 calc R U . . .
H16C H 0.591264 0.395833 0.220052 0.216 Uiso 1 1 calc R U . . .
C17 C 0.6332(15) 0.6361(16) 0.3033(12) 0.155(5) Uani 1 1 d . U . . .
H17A H 0.634277 0.672156 0.266549 0.233 Uiso 1 1 calc R U . . .
H17B H 0.697693 0.614097 0.316203 0.233 Uiso 1 1 calc R U . . .
H17C H 0.622100 0.677677 0.351177 0.233 Uiso 1 1 calc R U . . .
C18 C 0.4804(12) 0.5320(14) 0.1556(8) 0.122(5) Uani 1 1 d . . . . .
H18A H 0.427850 0.475569 0.126549 0.183 Uiso 1 1 calc R U . . .
H18B H 0.534889 0.529966 0.130311 0.183 Uiso 1 1 calc R U . . .
H18C H 0.452013 0.590527 0.156191 0.183 Uiso 1 1 calc R U . . .
C19 C 0.2531(9) 0.5660(9) 0.2159(6) 0.084(3) Uani 1 1 d . . . . .
H19A H 0.276514 0.587954 0.176981 0.126 Uiso 1 1 calc R U . . .
H19B H 0.195491 0.596100 0.225969 0.126 Uiso 1 1 calc R U . . .
H19C H 0.232741 0.496002 0.196091 0.126 Uiso 1 1 calc R U . . .
C20 C 0.4076(14) 0.7312(9) 0.3250(9) 0.114(4) Uani 1 1 d . U . . .
H20A H 0.475350 0.749453 0.361233 0.170 Uiso 1 1 calc R U . . .
H20B H 0.363220 0.772243 0.347036 0.170 Uiso 1 1 calc R U . . .
H20C H 0.410161 0.739344 0.274842 0.170 Uiso 1 1 calc R U . . .
C21 C 0.2930(14) 0.5964(9) 0.3870(8) 0.108(4) Uani 1 1 d . U . . .
H21A H 0.254475 0.531931 0.373568 0.162 Uiso 1 1 calc R U . . .
H21B H 0.247489 0.643503 0.390479 0.162 Uiso 1 1 calc R U . . .
H21C H 0.343772 0.611714 0.437403 0.162 Uiso 1 1 calc R U . . .
C22 C 0.1040(7) 0.3041(8) 0.2166(6) 0.078(2) Uani 1 1 d . . . . .
H22A H 0.055608 0.281280 0.240922 0.118 Uiso 1 1 calc R U . . .
H22B H 0.079032 0.275762 0.159619 0.118 Uiso 1 1 calc R U . . .
H22C H 0.112701 0.374298 0.230937 0.118 Uiso 1 1 calc R U . . .
C23 C 0.3071(8) 0.2925(8) 0.1887(5) 0.073(2) Uani 1 1 d . . . . .
H23A H 0.318648 0.361690 0.196406 0.110 Uiso 1 1 calc R U . . .
H23B H 0.271999 0.257741 0.133675 0.110 Uiso 1 1 calc R U . . .
H23C H 0.371855 0.271361 0.202685 0.110 Uiso 1 1 calc R U . . .
C24 C 0.2075(9) 0.1335(7) 0.2292(9) 0.106(4) Uani 1 1 d . . . . .
H24A H 0.272302 0.112137 0.242240 0.159 Uiso 1 1 calc R U . . .
H24B H 0.173679 0.102769 0.173356 0.159 Uiso 1 1 calc R U . . .
H24C H 0.165332 0.115511 0.260063 0.159 Uiso 1 1 calc R U . . .
C25 C 0.1154(12) 0.1848(12) 0.3690(12) 0.078(5) Uani 0.5 1 d D . P A 1
H25A H 0.060279 0.199249 0.332292 0.118 Uiso 0.5 1 calc R U P A 1
H25B H 0.091154 0.171695 0.411064 0.118 Uiso 0.5 1 calc R U P A 1
H25C H 0.139660 0.128329 0.341338 0.118 Uiso 0.5 1 calc R U P A 1
C26 C 0.1632(16) 0.3940(13) 0.4588(12) 0.082(6) Uani 0.5 1 d D . P A 1
H26A H 0.215492 0.450398 0.488820 0.124 Uiso 0.5 1 calc R U P A 1
H26B H 0.128389 0.375603 0.493940 0.124 Uiso 0.5 1 calc R U P A 1
H26C H 0.114849 0.409413 0.418073 0.124 Uiso 0.5 1 calc R U P A 1
C27 C 0.3086(12) 0.2632(14) 0.4953(10) 0.079(5) Uani 0.5 1 d D . P A 1
H27A H 0.322284 0.197811 0.476204 0.118 Uiso 0.5 1 calc R U P A 1
H27B H 0.276334 0.267833 0.537432 0.118 Uiso 0.5 1 calc R U P A 1
H27C H 0.371954 0.308967 0.515229 0.118 Uiso 0.5 1 calc R U P A 1
C28 C 0.1407(10) 0.4170(13) 0.4330(13) 0.071(4) Uani 0.5 1 d D . P A 2
H28A H 0.137052 0.442879 0.486924 0.107 Uiso 0.5 1 calc R U P A 2
H28B H 0.080312 0.369252 0.401886 0.107 Uiso 0.5 1 calc R U P A 2
H28C H 0.144871 0.469314 0.410483 0.107 Uiso 0.5 1 calc R U P A 2
C29 C 0.2333(16) 0.2414(11) 0.4542(13) 0.087(5) Uani 0.5 1 d D . P A 2
H29A H 0.183955 0.194095 0.409204 0.130 Uiso 0.5 1 calc R U P A 2
H29B H 0.207644 0.252768 0.500277 0.130 Uiso 0.5 1 calc R U P A 2
H29C H 0.296689 0.216941 0.464558 0.130 Uiso 0.5 1 calc R U P A 2
C30 C 0.3728(10) 0.4387(11) 0.5003(8) 0.059(3) Uani 0.5 1 d D . P A 2
H30A H 0.408561 0.411873 0.540209 0.071 Uiso 0.5 1 calc R U P A 2
H30B H 0.362918 0.504935 0.525049 0.071 Uiso 0.5 1 calc R U P A 2
K1 K -0.06420(13) -0.25816(13) 0.21158(12) 0.0679(5) Uani 1 1 d D . . . .
O5 O -0.0950(11) -0.4637(7) 0.1587(7) 0.139(3) Uani 1 1 d D . . . .
O6 O -0.0104(9) -0.3613(9) 0.3167(6) 0.131(3) Uani 1 1 d D . . . .
O7 O 0.0634(11) -0.2223(8) 0.1216(7) 0.134(3) Uani 1 1 d D . . . .
O8 O 0.1044(8) -0.1104(8) 0.2763(7) 0.124(3) Uani 1 1 d D . . . .
O9 O -0.2493(11) -0.2281(13) 0.1341(10) 0.178(4) Uani 1 1 d D U . . .
O10 O -0.1891(11) -0.1565(12) 0.2904(11) 0.175(4) Uani 1 1 d D . . . .
N4 N -0.1300(12) -0.3638(12) 0.0395(9) 0.156(3) Uani 1 1 d D U . . .
N5 N 0.0060(12) -0.1636(12) 0.3865(10) 0.157(3) Uani 1 1 d D . . . .
C31 C -0.1387(16) -0.4663(14) 0.0280(12) 0.170(5) Uani 1 1 d D U . . .
H31A H -0.123637 -0.496327 -0.022119 0.204 Uiso 1 1 calc R U . . .
H31B H -0.210328 -0.490889 0.020585 0.204 Uiso 1 1 calc R U . . .
C32 C -0.0786(19) -0.5039(16) 0.0866(9) 0.170(5) Uani 1 1 d D U . . .
H32A H -0.097709 -0.574709 0.069835 0.204 Uiso 1 1 calc R U . . .
H32B H -0.006339 -0.488373 0.090578 0.204 Uiso 1 1 calc R U . . .
C33 C -0.0463(14) -0.5037(11) 0.2125(8) 0.133(4) Uani 1 1 d D . . . .
H33A H 0.025690 -0.498844 0.213878 0.159 Uiso 1 1 calc R U . . .
H33B H -0.075436 -0.572736 0.196280 0.159 Uiso 1 1 calc R U . . .
C34 C -0.0551(11) -0.4559(9) 0.2901(8) 0.117(3) Uani 1 1 d D . . . .
H34A H -0.127069 -0.460161 0.288576 0.140 Uiso 1 1 calc R U . . .
H34B H -0.023007 -0.488899 0.326629 0.140 Uiso 1 1 calc R U . . .
C35 C -0.010(2) -0.3203(15) 0.3944(10) 0.197(8) Uani 1 1 d D . . . .
H35A H 0.014390 -0.361613 0.426129 0.236 Uiso 1 1 calc R U . . .
H35B H -0.078144 -0.309537 0.398327 0.236 Uiso 1 1 calc R U . . .
C36 C 0.060(2) -0.2279(14) 0.4201(14) 0.191(6) Uani 1 1 d D . . . .
H36A H 0.081576 -0.201039 0.477868 0.229 Uiso 1 1 calc R U . . .
H36B H 0.120676 -0.237392 0.401373 0.229 Uiso 1 1 calc R U . . .
C37 C 0.0735(14) -0.0737(14) 0.4004(12) 0.169(5) Uani 1 1 d D . . . .
H37A H 0.033196 -0.026434 0.385724 0.203 Uiso 1 1 calc R U . . .
H37B H 0.109379 -0.046475 0.456845 0.203 Uiso 1 1 calc R U . . .
C38 C 0.1462(14) -0.0894(15) 0.3557(8) 0.150(5) Uani 1 1 d D . . . .
H38A H 0.198399 -0.031124 0.374659 0.180 Uiso 1 1 calc R U . . .
H38B H 0.179572 -0.143118 0.365122 0.180 Uiso 1 1 calc R U . . .
C39 C 0.1783(11) -0.1181(11) 0.2386(8) 0.122(4) Uani 1 1 d D . . . .
H39A H 0.214006 -0.171273 0.245951 0.146 Uiso 1 1 calc R U . . .
H39B H 0.227791 -0.057621 0.258986 0.146 Uiso 1 1 calc R U . . .
C40 C 0.1270(13) -0.1373(11) 0.1556(9) 0.137(5) Uani 1 1 d D . . . .
H40A H 0.088674 -0.084994 0.150418 0.165 Uiso 1 1 calc R U . . .
H40B H 0.178345 -0.135953 0.126800 0.165 Uiso 1 1 calc R U . . .
C41 C 0.0218(16) -0.2424(13) 0.0435(8) 0.146(6) Uani 1 1 d D . . . .
H41A H 0.075419 -0.250684 0.016566 0.176 Uiso 1 1 calc R U . . .
H41B H -0.008948 -0.187363 0.034109 0.176 Uiso 1 1 calc R U . . .
C42 C -0.0555(17) -0.3300(15) 0.0097(13) 0.176(5) Uani 1 1 d D U . . .
H42A H -0.092684 -0.326787 -0.041865 0.212 Uiso 1 1 calc R U . . .
H42B H -0.017383 -0.383389 -0.001686 0.212 Uiso 1 1 calc R U . . .
C43 C -0.2255(17) -0.3388(19) 0.0103(14) 0.205(6) Uani 1 1 d D . . . .
H43A H -0.268139 -0.397269 -0.030047 0.246 Uiso 1 1 calc R U . . .
H43B H -0.214161 -0.291585 -0.016815 0.246 Uiso 1 1 calc R U . . .
C44 C -0.2851(19) -0.2988(17) 0.0644(12) 0.182(5) Uani 1 1 d D U . . .
H44A H -0.340749 -0.276294 0.033580 0.218 Uiso 1 1 calc R U . . .
H44B H -0.316512 -0.354208 0.075806 0.218 Uiso 1 1 calc R U . . .
C45 C -0.3109(14) -0.1996(17) 0.1764(12) 0.202(7) Uani 1 1 d D . . . .
H45A H -0.342713 -0.256162 0.186077 0.242 Uiso 1 1 calc R U . . .
H45B H -0.364928 -0.175713 0.145291 0.242 Uiso 1 1 calc R U . . .
C46 C -0.2664(18) -0.1247(19) 0.2519(14) 0.224(11) Uani 1 1 d D . . . .
H46A H -0.242448 -0.063831 0.244047 0.268 Uiso 1 1 calc R U . . .
H46B H -0.316698 -0.113119 0.281832 0.268 Uiso 1 1 calc R U . . .
C47 C -0.1376(17) -0.0905(18) 0.3612(11) 0.206(8) Uani 1 1 d D . . . .
H47A H -0.185102 -0.056702 0.386527 0.247 Uiso 1 1 calc R U . . .
H47B H -0.089835 -0.042265 0.353677 0.247 Uiso 1 1 calc R U . . .
C48 C -0.0825(16) -0.142(2) 0.4108(17) 0.210(7) Uani 1 1 d D . . . .
H48A H -0.063101 -0.101317 0.466345 0.252 Uiso 1 1 calc R U . . .
H48B H -0.125829 -0.202013 0.405249 0.252 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 U1 3.9213(4) 2_666 ?
U1 Si6 3.119(4) . ?
U1 O1 2.237(5) . ?
U1 N1 2.184(11) . ?
U1 N1 2.355(12) 2_666 ?
U1 N2 2.424(7) . ?
U1 N3 2.375(6) . ?
U1 C30 2.497(16) . ?
U1 C30 2.962(12) 2_666 ?
Si1 O1 1.582(5) . ?
Si1 O2 1.638(6) . ?
Si1 O3 1.634(5) . ?
Si1 O4 1.620(6) . ?
Si2 N2 1.694(9) . ?
Si2 C16 1.707(18) . ?
Si2 C17 1.838(17) . ?
Si2 C18 1.871(14) . ?
Si3 N2 1.705(10) . ?
Si3 C19 1.871(11) . ?
Si3 C20 1.903(13) . ?
Si3 C21 1.884(13) . ?
Si4 N3 1.698(6) . ?
Si4 C22 1.886(9) . ?
Si4 C23 1.870(10) . ?
Si4 C24 1.877(10) . ?
Si5 N3 1.808(7) . ?
Si5 C25 1.904(13) . ?
Si5 C26 1.871(13) . ?
Si5 C27 1.890(13) . ?
Si6 N3 1.670(7) . ?
Si6 C28 1.886(12) . ?
Si6 C29 1.898(13) . ?
Si6 C30 1.859(12) . ?
O2 C1 1.417(11) . ?
O3 C5 1.421(11) . ?
O4 C9 1.444(10) . ?
N1 H1 0.8800 . ?
C1 C2 1.538(18) . ?
C1 C3 1.47(2) . ?
C1 C4 1.542(17) . ?
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 1.533(14) . ?
C5 C7 1.536(14) . ?
C5 C8 1.483(15) . ?
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 1.532(13) . ?
C9 C11 1.472(14) . ?
C9 C12 1.551(13) . ?
C9 C13 1.463(14) . ?
C9 C14 1.573(13) . ?
C9 C15 1.541(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
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 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
K1 O5 2.861(10) . ?
K1 O6 2.810(11) . ?
K1 O7 2.823(12) . ?
K1 O8 2.811(10) . ?
K1 O9 2.773(15) . ?
K1 O10 2.799(14) . ?
K1 N4 2.994(17) . ?
K1 N5 3.015(17) . ?
K1 C44 3.46(2) . ?
O5 C32 1.384(13) . ?
O5 C33 1.375(12) . ?
O6 C34 1.369(12) . ?
O6 C35 1.394(13) . ?
O7 C40 1.352(12) . ?
O7 C41 1.359(12) . ?
O8 C38 1.380(13) . ?
O8 C39 1.371(12) . ?
O9 C44 1.355(14) . ?
O9 C45 1.312(13) . ?
O10 C46 1.343(14) . ?
O10 C47 1.370(14) . ?
N4 C31 1.454(15) . ?
N4 C42 1.401(15) . ?
N4 C43 1.433(15) . ?
N5 C36 1.448(15) . ?
N5 C37 1.472(15) . ?
N5 C48 1.439(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.477(15) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.451(14) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.483(16) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.448(15) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.467(15) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.475(15) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.480(16) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.462(16) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.475(16) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 U1 111.86(14) . 2_666 ?
O1 U1 Si6 110.68(16) . . ?
O1 U1 N1 121.8(4) . 2_666 ?
O1 U1 N2 114.6(3) . . ?
O1 U1 N3 95.5(2) . . ?
O1 U1 C30 95.7(3) . 2_666 ?
O1 U1 C30 117.8(4) . . ?
N1 U1 U1 29.0(3) 2_666 2_666 ?
N1 U1 U1 31.5(3) . 2_666 ?
N1 U1 O1 95.8(4) . . ?
N1 U1 N1 60.5(6) . 2_666 ?
N1 U1 N2 119.5(4) 2_666 . ?
N1 U1 N2 94.9(4) . . ?
N1 U1 N3 88.6(3) 2_666 . ?
N1 U1 N3 148.5(4) . . ?
N1 U1 C30 9.3(5) . 2_666 ?
N1 U1 C30 68.3(4) 2_666 2_666 ?
N2 U1 U1 110.05(19) . 2_666 ?
N2 U1 Si6 120.5(2) . . ?
N2 U1 C30 86.5(4) . 2_666 ?
N2 U1 C30 127.6(4) . . ?
N3 U1 U1 117.43(15) . 2_666 ?
N3 U1 Si6 31.88(16) . . ?
N3 U1 N2 106.9(2) . . ?
N3 U1 C30 157.0(3) . 2_666 ?
N3 U1 C30 68.4(3) . . ?
C30 U1 Si6 36.6(3) . . ?
C30 U1 Si6 125.1(3) 2_666 . ?
C30 U1 C30 88.6(4) . 2_666 ?
O1 Si1 O2 107.8(3) . . ?
O1 Si1 O3 115.4(3) . . ?
O1 Si1 O4 114.8(3) . . ?
O3 Si1 O2 104.8(3) . . ?
O4 Si1 O2 109.8(4) . . ?
O4 Si1 O3 103.8(3) . . ?
N2 Si2 C16 111.0(7) . . ?
N2 Si2 C17 115.5(7) . . ?
N2 Si2 C18 115.3(6) . . ?
C16 Si2 C17 93.9(11) . . ?
C16 Si2 C18 114.6(9) . . ?
C17 Si2 C18 104.5(9) . . ?
N2 Si3 C19 114.2(5) . . ?
N2 Si3 C20 115.3(7) . . ?
N2 Si3 C21 109.8(5) . . ?
C19 Si3 C20 103.5(6) . . ?
C19 Si3 C21 105.1(7) . . ?
C21 Si3 C20 108.2(7) . . ?
N3 Si4 C22 112.9(4) . . ?
N3 Si4 C23 111.1(4) . . ?
N3 Si4 C24 112.6(6) . . ?
C23 Si4 C22 106.0(5) . . ?
C23 Si4 C24 105.5(6) . . ?
C24 Si4 C22 108.1(5) . . ?
N3 Si5 C25 118.6(7) . . ?
N3 Si5 C26 109.2(8) . . ?
N3 Si5 C27 113.5(6) . . ?
C26 Si5 C25 104.3(7) . . ?
C26 Si5 C27 106.4(8) . . ?
C27 Si5 C25 103.9(7) . . ?
N3 Si6 U1 48.7(2) . . ?
N3 Si6 C28 116.9(8) . . ?
N3 Si6 C29 104.3(7) . . ?
N3 Si6 C30 101.7(6) . . ?
C28 Si6 U1 128.5(7) . . ?
C28 Si6 C29 108.8(7) . . ?
C29 Si6 U1 122.5(6) . . ?
C30 Si6 U1 53.2(5) . . ?
C30 Si6 C28 112.8(7) . . ?
C30 Si6 C29 112.0(7) . . ?
Si1 O1 U1 165.8(4) . . ?
C1 O2 Si1 132.0(6) . . ?
C5 O3 Si1 130.6(6) . . ?
C9 O4 Si1 132.7(5) . . ?
U1 N1 U1 119.5(6) . 2_666 ?
U1 N1 H1 120.3 . . ?
U1 N1 H1 120.3 2_666 . ?
Si2 N2 U1 121.2(5) . . ?
Si2 N2 Si3 121.0(4) . . ?
Si3 N2 U1 117.6(4) . . ?
Si4 N3 U1 121.5(3) . . ?
Si4 N3 Si5 112.8(4) . . ?
Si5 N3 U1 124.9(3) . . ?
Si6 N3 U1 99.4(3) . . ?
Si6 N3 Si4 137.8(4) . . ?
O2 C1 C2 105.5(9) . . ?
O2 C1 C3 110.4(11) . . ?
O2 C1 C4 112.2(10) . . ?
C2 C1 C4 108.7(12) . . ?
C3 C1 C2 110.1(12) . . ?
C3 C1 C4 109.9(11) . . ?
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 104.6(9) . . ?
O3 C5 C7 109.7(8) . . ?
O3 C5 C8 111.7(8) . . ?
C6 C5 C7 108.4(9) . . ?
C8 C5 C6 112.0(11) . . ?
C8 C5 C7 110.2(10) . . ?
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 107.3(9) . . ?
O4 C9 C11 110.7(9) . . ?
O4 C9 C12 104.3(9) . . ?
O4 C9 C13 114.5(12) . . ?
O4 C9 C14 109.5(9) . . ?
O4 C9 C15 104.7(9) . . ?
C10 C9 C12 107.4(9) . . ?
C11 C9 C10 114.4(9) . . ?
C11 C9 C12 112.2(9) . . ?
C13 C9 C14 109.7(10) . . ?
C13 C9 C15 112.8(10) . . ?
C15 C9 C14 105.2(9) . . ?
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 . . ?
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 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si5 C26 H26A 109.5 . . ?
Si5 C26 H26B 109.5 . . ?
Si5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si5 C27 H27A 109.5 . . ?
Si5 C27 H27B 109.5 . . ?
Si5 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si6 C29 H29A 109.5 . . ?
Si6 C29 H29B 109.5 . . ?
Si6 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
U1 C30 H30A 113.6 . . ?
U1 C30 H30B 113.6 . . ?
Si6 C30 U1 90.2(6) . . ?
Si6 C30 H30A 113.6 . . ?
Si6 C30 H30B 113.6 . . ?
H30A C30 H30B 110.9 . . ?
O5 K1 N4 60.8(4) . . ?
O5 K1 N5 115.6(4) . . ?
O5 K1 C44 81.9(5) . . ?
O6 K1 O5 58.8(3) . . ?
O6 K1 O7 121.0(4) . . ?
O6 K1 O8 97.5(4) . . ?
O6 K1 N4 119.2(4) . . ?
O6 K1 N5 57.2(4) . . ?
O6 K1 C44 128.4(5) . . ?
O7 K1 O5 99.0(4) . . ?
O7 K1 N4 62.4(4) . . ?
O7 K1 N5 118.4(4) . . ?
O7 K1 C44 95.2(5) . . ?
O8 K1 O5 135.3(4) . . ?
O8 K1 O7 58.7(3) . . ?
O8 K1 N4 120.6(4) . . ?
O8 K1 N5 60.8(4) . . ?
O8 K1 C44 133.7(5) . . ?
O9 K1 O5 100.1(5) . . ?
O9 K1 O6 132.0(4) . . ?
O9 K1 O7 103.7(5) . . ?
O9 K1 O8 121.6(4) . . ?
O9 K1 O10 57.4(5) . . ?
O9 K1 N4 65.7(5) . . ?
O9 K1 N5 116.9(5) . . ?
O9 K1 C44 21.7(4) . . ?
O10 K1 O5 121.8(5) . . ?
O10 K1 O6 95.2(5) . . ?
O10 K1 O7 136.2(4) . . ?
O10 K1 O8 95.6(4) . . ?
O10 K1 N4 122.7(5) . . ?
O10 K1 N5 59.6(5) . . ?
O10 K1 C44 77.4(5) . . ?
N4 K1 N5 176.3(5) . . ?
N4 K1 C44 45.4(4) . . ?
N5 K1 C44 136.7(5) . . ?
C32 O5 K1 114.5(11) . . ?
C33 O5 K1 114.7(9) . . ?
C33 O5 C32 110.9(12) . . ?
C34 O6 K1 115.2(8) . . ?
C34 O6 C35 109.9(11) . . ?
C35 O6 K1 118.9(13) . . ?
C40 O7 K1 113.5(10) . . ?
C40 O7 C41 113.8(11) . . ?
C41 O7 K1 117.6(11) . . ?
C38 O8 K1 114.5(10) . . ?
C39 O8 K1 116.4(8) . . ?
C39 O8 C38 110.1(11) . . ?
C44 O9 K1 109.0(14) . . ?
C45 O9 K1 117.0(12) . . ?
C45 O9 C44 119.4(15) . . ?
C46 O10 K1 120.9(15) . . ?
C46 O10 C47 112.6(14) . . ?
C47 O10 K1 113.3(11) . . ?
C31 N4 K1 108.6(12) . . ?
C42 N4 K1 105.4(13) . . ?
C42 N4 C31 112.7(15) . . ?
C42 N4 C43 112.5(19) . . ?
C43 N4 K1 106.0(14) . . ?
C43 N4 C31 111.2(14) . . ?
C36 N5 K1 107.7(13) . . ?
C36 N5 C37 110.6(14) . . ?
C37 N5 K1 106.3(12) . . ?
C48 N5 K1 106.2(16) . . ?
C48 N5 C36 116(2) . . ?
C48 N5 C37 109.6(14) . . ?
N4 C31 H31A 107.0 . . ?
N4 C31 H31B 107.0 . . ?
N4 C31 C32 121.5(18) . . ?
H31A C31 H31B 106.7 . . ?
C32 C31 H31A 107.0 . . ?
C32 C31 H31B 107.0 . . ?
O5 C32 C31 110.1(18) . . ?
O5 C32 H32A 109.6 . . ?
O5 C32 H32B 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.2 . . ?
O5 C33 H33A 109.4 . . ?
O5 C33 H33B 109.4 . . ?
O5 C33 C34 111.4(13) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
O6 C34 C33 111.3(13) . . ?
O6 C34 H34A 109.4 . . ?
O6 C34 H34B 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
O6 C35 H35A 111.1 . . ?
O6 C35 H35B 111.1 . . ?
O6 C35 C36 103.4(18) . . ?
H35A C35 H35B 109.0 . . ?
C36 C35 H35A 111.1 . . ?
C36 C35 H35B 111.1 . . ?
N5 C36 C35 107(2) . . ?
N5 C36 H36A 110.4 . . ?
N5 C36 H36B 110.4 . . ?
C35 C36 H36A 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
N5 C37 H37A 109.3 . . ?
N5 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 N5 111.4(15) . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
O8 C38 C37 113.4(16) . . ?
O8 C38 H38A 108.9 . . ?
O8 C38 H38B 108.9 . . ?
C37 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
O8 C39 H39A 110.6 . . ?
O8 C39 H39B 110.6 . . ?
O8 C39 C40 105.9(14) . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
O7 C40 C39 114.3(14) . . ?
O7 C40 H40A 108.7 . . ?
O7 C40 H40B 108.7 . . ?
C39 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
O7 C41 H41A 109.1 . . ?
O7 C41 H41B 109.1 . . ?
O7 C41 C42 112.6(16) . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
N4 C42 C41 130(2) . . ?
N4 C42 H42A 104.7 . . ?
N4 C42 H42B 104.7 . . ?
C41 C42 H42A 104.7 . . ?
C41 C42 H42B 104.7 . . ?
H42A C42 H42B 105.7 . . ?
N4 C43 H43A 107.3 . . ?
N4 C43 H43B 107.3 . . ?
N4 C43 C44 120(2) . . ?
H43A C43 H43B 106.9 . . ?
C44 C43 H43A 107.3 . . ?
C44 C43 H43B 107.3 . . ?
K1 C44 H44A 152.1 . . ?
K1 C44 H44B 94.4 . . ?
O9 C44 K1 49.3(11) . . ?
O9 C44 C43 126(2) . . ?
O9 C44 H44A 105.9 . . ?
O9 C44 H44B 105.9 . . ?
C43 C44 K1 85.6(15) . . ?
C43 C44 H44A 105.9 . . ?
C43 C44 H44B 105.9 . . ?
H44A C44 H44B 106.2 . . ?
O9 C45 H45A 108.2 . . ?
O9 C45 H45B 108.2 . . ?
O9 C45 C46 116(2) . . ?
H45A C45 H45B 107.4 . . ?
C46 C45 H45A 108.2 . . ?
C46 C45 H45B 108.2 . . ?
O10 C46 C45 106.7(19) . . ?
O10 C46 H46A 110.4 . . ?
O10 C46 H46B 110.4 . . ?
C45 C46 H46A 110.4 . . ?
C45 C46 H46B 110.4 . . ?
H46A C46 H46B 108.6 . . ?
O10 C47 H47A 110.0 . . ?
O10 C47 H47B 110.0 . . ?
O10 C47 C48 108(2) . . ?
H47A C47 H47B 108.4 . . ?
C48 C47 H47A 110.0 . . ?
C48 C47 H47B 110.0 . . ?
N5 C48 C47 108.6(18) . . ?
N5 C48 H48A 110.0 . . ?
N5 C48 H48B 110.0 . . ?
C47 C48 H48A 110.0 . . ?
C47 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?

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 Si6 N3 Si4 -166.7(9) . . . . ?
Si1 O2 C1 C2 157.0(9) . . . . ?
Si1 O2 C1 C3 -84.1(14) . . . . ?
Si1 O2 C1 C4 38.8(17) . . . . ?
Si1 O3 C5 C6 -160.4(8) . . . . ?
Si1 O3 C5 C7 83.5(10) . . . . ?
Si1 O3 C5 C8 -39.0(13) . . . . ?
Si1 O4 C9 C10 39.0(11) . . . . ?
Si1 O4 C9 C11 -86.4(11) . . . . ?
Si1 O4 C9 C12 152.7(9) . . . . ?
Si1 O4 C9 C13 90.3(12) . . . . ?
Si1 O4 C9 C14 -33.3(12) . . . . ?
Si1 O4 C9 C15 -145.7(9) . . . . ?
O1 Si1 O2 C1 158.1(11) . . . . ?
O1 Si1 O3 C5 74.9(8) . . . . ?
O1 Si1 O4 C9 48.9(8) . . . . ?
O2 Si1 O1 U1 -20.6(13) . . . . ?
O2 Si1 O3 C5 -166.8(7) . . . . ?
O2 Si1 O4 C9 -72.7(8) . . . . ?
O3 Si1 O1 U1 96.1(12) . . . . ?
O3 Si1 O2 C1 34.7(12) . . . . ?
O3 Si1 O4 C9 175.7(7) . . . . ?
O4 Si1 O1 U1 -143.3(12) . . . . ?
O4 Si1 O2 C1 -76.1(11) . . . . ?
O4 Si1 O3 C5 -51.7(8) . . . . ?
N3 Si6 C30 U1 4.1(6) . . . . ?
C16 Si2 N2 U1 4.7(10) . . . . ?
C16 Si2 N2 Si3 179.4(9) . . . . ?
C17 Si2 N2 U1 -100.7(9) . . . . ?
C17 Si2 N2 Si3 74.0(10) . . . . ?
C18 Si2 N2 U1 137.1(7) . . . . ?
C18 Si2 N2 Si3 -48.2(9) . . . . ?
C19 Si3 N2 U1 -109.8(5) . . . . ?
C19 Si3 N2 Si2 75.3(7) . . . . ?
C20 Si3 N2 U1 130.5(6) . . . . ?
C20 Si3 N2 Si2 -44.3(8) . . . . ?
C21 Si3 N2 U1 8.0(7) . . . . ?
C21 Si3 N2 Si2 -166.9(7) . . . . ?
C22 Si4 N3 U1 -120.6(5) . . . . ?
C22 Si4 N3 Si5 69.0(6) . . . . ?
C22 Si4 N3 Si6 43.9(9) . . . . ?
C23 Si4 N3 U1 -1.6(6) . . . . ?
C23 Si4 N3 Si5 -172.0(4) . . . . ?
C23 Si4 N3 Si6 162.9(7) . . . . ?
C24 Si4 N3 U1 116.6(6) . . . . ?
C24 Si4 N3 Si5 -53.8(6) . . . . ?
C24 Si4 N3 Si6 -78.9(9) . . . . ?
C25 Si5 N3 U1 -160.7(7) . . . . ?
C25 Si5 N3 Si4 9.4(8) . . . . ?
C26 Si5 N3 U1 80.1(8) . . . . ?
C26 Si5 N3 Si4 -109.8(8) . . . . ?
C27 Si5 N3 U1 -38.3(8) . . . . ?
C27 Si5 N3 Si4 131.7(8) . . . . ?
C28 Si6 N3 U1 118.9(7) . . . . ?
C28 Si6 N3 Si4 -47.7(10) . . . . ?
C28 Si6 C30 U1 -122.0(9) . . . . ?
C29 Si6 N3 U1 -120.9(7) . . . . ?
C29 Si6 N3 Si4 72.4(10) . . . . ?
C29 Si6 C30 U1 114.9(8) . . . . ?
C30 Si6 N3 U1 -4.3(6) . . . . ?
C30 Si6 N3 Si4 -171.0(8) . . . . ?
K1 O5 C32 C31 -53(2) . . . . ?
K1 O5 C33 C34 43.0(17) . . . . ?
K1 O6 C34 C33 49.1(15) . . . . ?
K1 O6 C35 C36 -57(2) . . . . ?
K1 O7 C40 C39 46.4(19) . . . . ?
K1 O7 C41 C42 -37(2) . . . . ?
K1 O8 C38 C37 -51(2) . . . . ?
K1 O8 C39 C40 49.3(15) . . . . ?
K1 O9 C44 C43 -42(3) . . . . ?
K1 O9 C45 C46 44(3) . . . . ?
K1 O10 C46 C45 39(3) . . . . ?
K1 O10 C47 C48 -60(2) . . . . ?
K1 N4 C31 C32 -27(2) . . . . ?
K1 N4 C42 C41 -18(3) . . . . ?
K1 N4 C43 C44 -19(3) . . . . ?
K1 N5 C36 C35 -57(2) . . . . ?
K1 N5 C37 C38 -47.6(18) . . . . ?
K1 N5 C48 C47 -51(2) . . . . ?
O5 C33 C34 O6 -62.6(18) . . . . ?
O6 C35 C36 N5 76(3) . . . . ?
O7 C41 C42 N4 40(4) . . . . ?
O8 C39 C40 O7 -65(2) . . . . ?
O9 C45 C46 O10 -54(4) . . . . ?
O10 C47 C48 N5 78(3) . . . . ?
N4 C31 C32 O5 56(3) . . . . ?
N4 C43 C44 K1 16(2) . . . . ?
N4 C43 C44 O9 46(4) . . . . ?
N5 C37 C38 O8 70(2) . . . . ?
C31 N4 C42 C41 -137(3) . . . . ?
C31 N4 C43 C44 99(3) . . . . ?
C32 O5 C33 C34 174.6(16) . . . . ?
C33 O5 C32 C31 175.0(17) . . . . ?
C34 O6 C35 C36 167.2(18) . . . . ?
C35 O6 C34 C33 -173.3(18) . . . . ?
C36 N5 C37 C38 69(2) . . . . ?
C36 N5 C48 C47 -170.1(18) . . . . ?
C37 N5 C36 C35 -172.9(16) . . . . ?
C37 N5 C48 C47 64(3) . . . . ?
C38 O8 C39 C40 -178.3(14) . . . . ?
C39 O8 C38 C37 176.0(16) . . . . ?
C40 O7 C41 C42 -174(2) . . . . ?
C41 O7 C40 C39 -175.5(17) . . . . ?
C42 N4 C31 C32 89(3) . . . . ?
C42 N4 C43 C44 -134(2) . . . . ?
C43 N4 C31 C32 -143(2) . . . . ?
C43 N4 C42 C41 97(3) . . . . ?
C44 O9 C45 C46 178(2) . . . . ?
C45 O9 C44 K1 -138(3) . . . . ?
C45 O9 C44 C43 -180(2) . . . . ?
C46 O10 C47 C48 159(2) . . . . ?
C47 O10 C46 C45 177(2) . . . . ?
C48 N5 C36 C35 62(3) . . . . ?
C48 N5 C37 C38 -162(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 109 electrons were 
found in a volume of 800Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1.35[C4H8O] per Asymmetric Unit 
which account for 108 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 -0.586 -0.939 0.000 778.9 108.6 '2.7 THF'
2 0.000 0.500 0.500 21.0 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
