#------------------------------------------------------------------------------
#$Date: 2022-08-06 14:40:09 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/72/1567204.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_1567204
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 Cs2 N3 O16 Si8 U2, 0.5[C6H14]'
_chemical_formula_sum            'C60 H144 Cs2 N3 O16 Si8 U2'
_chemical_formula_weight         2130.37
_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             2022-01-10
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-01-11 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                94.2273(11)
_cell_angle_beta                 97.0402(12)
_cell_angle_gamma                117.4870(16)
_cell_formula_units_Z            2
_cell_length_a                   13.7070(2)
_cell_length_b                   13.7678(2)
_cell_length_c                   29.7454(4)
_cell_measurement_reflns_used    26692
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      74.9390
_cell_measurement_theta_min      3.0000
_cell_volume                     4887.79(14)
_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)'
_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_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_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_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_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       plate
_exptl_crystal_F_000             2118
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.934
_refine_diff_density_min         -2.385
_refine_diff_density_rms         0.160
_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_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0451
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15463
_reflns_number_total             19075
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02997a2.cif
_cod_data_source_block           mk-538
_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        4887.77(14)
_cod_database_code               1567204
_shelx_shelxl_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C60 H144 Cs2 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   0.736
_shelx_estimated_absorpt_t_min   0.111
_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)
;
_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
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 0.25011(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 . . .
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 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
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_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_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) . . . . ?
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
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 ?
