#------------------------------------------------------------------------------
#$Date: 2022-08-06 14:40:09 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/72/1567201.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1567201
loop_
_publ_author_name
'Keener, Megan'
'Fadaei-Tirani, Farzaneh'
'Scopelliti, Rosario'
'Zivkovic, Ivica'
'Mazzanti, Marinella'
_publ_section_title
;
 Nitrogen activation and cleavage by a multimetallic uranium complex.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              8025
_journal_page_last               8035
_journal_paper_doi               10.1039/d2sc02997a
_journal_volume                  13
_journal_year                    2022
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-08-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-03 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                107.3639(13)
_cell_angle_beta                 92.5382(12)
_cell_angle_gamma                108.1942(14)
_cell_formula_units_Z            2
_cell_length_a                   14.1418(2)
_cell_length_b                   16.3515(2)
_cell_length_c                   22.1403(3)
_cell_measurement_reflns_used    47489
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      73.1070
_cell_measurement_theta_min      2.2120
_cell_volume                     4588.44(12)
_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)'
_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_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_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_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_crystal_colour            'clear light brown'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       prism
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.600
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.083
_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_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0238
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16403
_reflns_number_total             17574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02997a2.cif
_cod_data_source_block           mk-389
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1567201--1567212.cif.
;
_cod_original_cell_volume        4588.43(13)
_cod_database_code               1567201
_shelx_shelxl_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C60 H146 Cs1 N3 O16 Si8 U2'
_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.
;
_shelx_estimated_absorpt_t_max   0.534
_shelx_estimated_absorpt_t_min   0.239
_reflns_odcompleteness_completeness 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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
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_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_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) . . . . ?
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
