#------------------------------------------------------------------------------
#$Date: 2021-05-01 04:46:32 +0300 (Sat, 01 May 2021) $
#$Revision: 264743 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/23/1562345.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_1562345
loop_
_publ_author_name
'Barluzzi, Luciano'
'Hsueh, Fang-Che'
'Scopelliti, Rosario'
'Atkinson, Benjamin E.'
'Kaltsoyannis, Nikolas'
'Mazzanti, Marinella'
_publ_section_title
;
 Synthesis, Structure, and Reactivity of Uranium(VI) Nitrides
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01796A
_journal_year                    2021
_chemical_formula_moiety         'C44 H97 Cl O14 Si3 U'
_chemical_formula_sum            'C44 H97 Cl O14 Si3 U'
_chemical_formula_weight         1207.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-01-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-03-22 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.2905(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.6881(3)
_cell_length_b                   14.15493(12)
_cell_length_c                   38.5283(4)
_cell_measurement_reflns_used    58783
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      31.3720
_cell_measurement_theta_min      2.9580
_cell_volume                     12855.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5633
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  52.00   1.00   18.00    --   19.91 -19.00 -83.00  103
  2  ω     16.00 100.00   1.00   18.00    --   19.91  19.00  84.00   84
  3  ω    -22.00  60.00   1.00   18.00    --  -20.06  19.00  84.00   82
  4  ω    -93.00 -65.00   1.00   18.00    --  -20.06 -19.00 -83.00   28
  5  ω    -38.00  20.00   1.00   18.00    --   19.91 -77.00 -90.00   58
  6  ω     23.00  49.00   1.00   18.00    --   19.91 -77.00 -90.00   26
  7  ω      1.00  93.00   1.00   18.00    --   19.91  57.00   0.00   92
  8  ω    -92.00 -59.00   1.00   18.00    --  -20.06 150.00-110.76   33
  9  ω    -28.00  49.00   1.00   18.00    --  -20.06  38.00 150.00   77
 10  ω    -42.00  10.00   1.00   18.00    --  -20.06 -77.00 150.00   52
 11  ω    -38.00  13.00   1.00   18.00    --  -20.06 -77.00  30.00   51
 12  ω    -39.00  12.00   1.00   18.00    --  -20.06 -77.00  90.00   51
 13  ω   -109.00 -61.00   1.00   18.00    --  -20.06-178.00  90.00   48
 14  ω    -77.00 -40.00   1.00   18.00    --  -20.06 126.00  38.06   37
 15  ω    -39.00  11.00   1.00   18.00    --  -20.06 -77.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0220675000
_diffrn_orient_matrix_UB_12      -0.0235053000
_diffrn_orient_matrix_UB_13      -0.0048591000
_diffrn_orient_matrix_UB_21      0.0138619000
_diffrn_orient_matrix_UB_22      0.0438587000
_diffrn_orient_matrix_UB_23      -0.0000677000
_diffrn_orient_matrix_UB_31      0.0150514000
_diffrn_orient_matrix_UB_32      -0.0059768000
_diffrn_orient_matrix_UB_33      0.0186551000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            166080
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.024
_diffrn_reflns_theta_min         2.871
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.671
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.198
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       prism
_exptl_crystal_F_000             4992
_exptl_crystal_size_max          0.662
_exptl_crystal_size_mid          0.479
_exptl_crystal_size_min          0.365
_refine_diff_density_max         1.462
_refine_diff_density_min         -2.753
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.244(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1381
_refine_ls_number_reflns         43877
_refine_ls_number_restraints     1525
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0477P)²+22.6682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.0997
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.877
_reflns_number_gt                40134
_reflns_number_total             43877
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01796a2.cif
_cod_data_source_block           lb1156b
_cod_database_code               1562345
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C48 H105 O15 Si3 Cl1 U1'
_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   0.442
_shelx_estimated_absorpt_t_min   0.271
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.756(4)
 0.244(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C50-C45 \\sim C46-C45 \\sim C49-C45 \\sim C48-C45 \\sim C51-C45 \\sim C47-C45
 with sigma of 0.02
 C46-C47 \\sim C46-C48 \\sim C47-C48 \\sim C49-C50 \\sim C49-C51 \\sim C50-C51
 with sigma of 0.02
 C154-C153 \\sim C155-C153
 with sigma of 0.02
 C112-C111 \\sim C113-C110 \\sim C114-C109
 with sigma of 0.02
 C160-C156 \\sim C157-C156 \\sim C158-C157 \\sim C161-C160 \\sim C159-C158
\\sim C161-C159
 with sigma of 0.02
 C146-C145 \\sim C149-C145 \\sim C150-C149 \\sim C147-C146 \\sim C150-C148
\\sim C148-C147
 with sigma of 0.02
 C102-C105 \\sim C104-C106 \\sim C103-C107
 with sigma of 0.02
 Si6-O107 \\sim Si6-O104 \\sim Si6-O103 \\sim Si6-O106 \\sim Si6-O102 \\sim
Si6-O105
 with sigma of 0.02
 O123-C154 \\sim O123-C155
 with sigma of 0.02
 O107-C115 \\sim O104-C115 \\sim O103-C108 \\sim O106-C108 \\sim O102-C101
\\sim O105-C101
 with sigma of 0.02
 C112-C113 \\sim C113-C114 \\sim C112-C114
 with sigma of 0.02
 C111-C110 \\sim C110-C109 \\sim C109-C111
 with sigma of 0.02
 C105-C106 \\sim C106-C107 \\sim C105-C107
 with sigma of 0.02
 C102-C104 \\sim C104-C103 \\sim C102-C103
 with sigma of 0.02
 C121-C119 \\sim C119-C120 \\sim C121-C120
 with sigma of 0.02
 C102-C101 \\sim C104-C101 \\sim C105-C101 \\sim C103-C101 \\sim C107-C101
\\sim C106-C101 \\sim C112-
 C108 \\sim C111-C108 \\sim C113-C108 \\sim C110-C108 \\sim C109-C108 \\sim
C114-C108 \\sim C119-C115 ~
 C116-C115 \\sim C118-C115 \\sim C121-C115 \\sim C117-C115 \\sim C120-C115
 with sigma of 0.02
 C118-C117 \\sim C117-C116 \\sim C116-C118
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C156 \\sim C157 \\sim C160 \\sim C158 \\sim C161: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(C118) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(O105)=Sof(O106)=Sof(O107)=Sof(C105)=Sof(H10J)=Sof(H10K)=Sof(H10L)=
 Sof(C106)=Sof(H10M)=Sof(H10N)=Sof(H10O)=Sof(C107)=Sof(H10P)=Sof(H10Q)=
 Sof(H10R)=Sof(C112)=Sof(H11G)=Sof(H11H)=Sof(H11I)=Sof(C113)=Sof(H11J)=
 Sof(H11K)=Sof(H11L)=Sof(C114)=Sof(H11M)=Sof(H11N)=Sof(H11O)=Sof(C119)=
 Sof(H11Y)=Sof(HC)=Sof(HD)=Sof(C120)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C121)=
 Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(O102)=Sof(O103)=Sof(O104)=Sof(C102)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C103)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C104)=Sof(H10G)=Sof(H10H)=
 Sof(H10I)=Sof(C109)=Sof(H10S)=Sof(H10T)=Sof(H10U)=Sof(C110)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=Sof(C111)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C116)=
 Sof(H11P)=Sof(H11Q)=Sof(H11R)=Sof(C117)=Sof(H11S)=Sof(H11T)=Sof(H11U)=
 Sof(C118)=Sof(H11V)=Sof(H11W)=Sof(H11X)=FVAR(1)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=1-FVAR(2)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(2)
 Sof(H15G)=Sof(H15H)=Sof(C155)=Sof(H15K)=Sof(H15L)=1-FVAR(3)
 Sof(H15E)=Sof(H15F)=Sof(C154)=Sof(H15I)=Sof(H15J)=FVAR(3)
 Sof(H14K)=Sof(H14L)=Sof(H14S)=Sof(H14T)=Sof(C149)=Sof(H14U)=Sof(H14V)=
 Sof(C150)=Sof(H15Y)=Sof(HB)=1-FVAR(4)
 Sof(H14I)=Sof(H14J)=Sof(C146)=Sof(H14M)=Sof(H14N)=Sof(C147)=Sof(H14O)=
 Sof(H14P)=Sof(H14Q)=Sof(H14R)=FVAR(4)
 Sof(H15O)=Sof(H15P)=Sof(H15W)=Sof(H15X)=Sof(C160)=Sof(H16A)=Sof(H16B)=
 Sof(C161)=Sof(H16C)=Sof(H16D)=1-FVAR(5)
 Sof(H15M)=Sof(H15N)=Sof(C157)=Sof(H15Q)=Sof(H15R)=Sof(C158)=Sof(H15S)=
 Sof(H15T)=Sof(H15U)=Sof(H15V)=FVAR(5)
 Fixed X: U1(0.382529) U2(0.64505)
 Fixed Y: U1(0.77998) U2(0.60742)
 Fixed Z: U1(0.596459) U2(0.40214)
7.a Secondary CH2 refined with riding coordinates:
 C141(H14A,H14B), C142(H14C,H14D), C143(H14E,H14F), C144(H14G,H14H), C145(H14I,
 H14J), C145(H14K,H14L), C146(H14M,H14N), C147(H14O,H14P), C148(H14Q,H14R),
 C148(H14S,H14T), C149(H14U,H14V), C150(H15Y,HB), C151(H15A,H15B), C152(H15C,
 H15D), C153(H15E,H15F), C153(H15G,H15H), C154(H15I,H15J), C155(H15K,H15L),
 C156(H15M,H15N), C156(H15O,H15P), C157(H15Q,H15R), C158(H15S,H15T), C159(H15U,
 H15V), C159(H15W,H15X), C160(H16A,H16B), C161(H16C,H16D)
7.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10V,H10W,H10X), C11(H11Z,H,HA), C12(H12G,H12H,
 H12I), 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), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C),
 C72(H72A,H72B,H72C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,
 H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,
 H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C102(H10A,H10B,H10C),
 C103(H10D,H10E,H10F), C104(H10G,H10H,H10I), C105(H10J,H10K,H10L), C106(H10M,
 H10N,H10O), C107(H10P,H10Q,H10R), C109(H10S,H10T,H10U), C110(H11A,H11B,H11C),
 C111(H11D,H11E,H11F), C112(H11G,H11H,H11I), C113(H11J,H11K,H11L), C114(H11M,
 H11N,H11O), C116(H11P,H11Q,H11R), C117(H11S,H11T,H11U), C118(H11V,H11W,H11X),
 C119(H11Y,HC,HD), C120(H12A,H12B,H12C), C121(H12D,H12E,H12F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 312 electrons were 
found in a volume of 1456Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.5[C4H8O], 0.5[C4H8O] per Asymmetric Unit 
which account for 320 electrons 
per unit cell.
;
_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 1.442
_oxdiff_exptl_absorpt_empirical_full_min 0.707
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 0.382529 0.779980 0.596459 0.01858(4) Uani 1 1 d . . . . .
Cl1 Cl 0.43524(8) 0.77786(13) 0.54463(5) 0.0339(3) Uani 1 1 d . . . . .
Si1 Si 0.51514(7) 0.87104(12) 0.66297(5) 0.0219(3) Uani 1 1 d . . . . .
Si2 Si 0.27598(8) 0.86056(12) 0.64080(5) 0.0225(3) Uani 1 1 d . . . . .
Si3 Si 0.36932(8) 0.51865(12) 0.60296(5) 0.0232(3) Uani 1 1 d . . . . .
O1 O 0.45793(18) 0.8243(3) 0.63628(11) 0.0233(8) Uani 1 1 d . . . . .
O2 O 0.5151(2) 0.8808(3) 0.70485(13) 0.0263(9) Uani 1 1 d . . . . .
O3 O 0.5176(2) 0.9783(3) 0.64818(13) 0.0299(9) Uani 1 1 d . . . . .
O4 O 0.5715(2) 0.8104(3) 0.66434(13) 0.0293(9) Uani 1 1 d . . . . .
O21 O 0.32233(19) 0.8123(3) 0.62447(12) 0.0243(8) Uani 1 1 d . . . . .
O22 O 0.2853(2) 0.9728(3) 0.64823(13) 0.0300(9) Uani 1 1 d . . . . .
O23 O 0.2751(2) 0.8124(3) 0.67872(12) 0.0282(9) Uani 1 1 d . . . . .
O24 O 0.2155(2) 0.8500(4) 0.60894(13) 0.0307(9) Uani 1 1 d . . . . .
O41 O 0.3823(2) 0.6285(3) 0.60249(12) 0.0246(9) Uani 1 1 d . . . . .
O42 O 0.3856(2) 0.4749(3) 0.64373(13) 0.0322(10) Uani 1 1 d . . . . .
O43 O 0.3010(2) 0.5069(4) 0.58548(15) 0.0360(10) Uani 1 1 d . . . . .
O44 O 0.4042(2) 0.4555(3) 0.58200(14) 0.0352(10) Uani 1 1 d . . . . .
O121 O 0.3611(2) 0.9453(3) 0.57525(14) 0.0334(10) Uani 1 1 d . . . . .
O122 O 0.2986(2) 0.7599(4) 0.54210(12) 0.0301(9) Uani 1 1 d . . . . .
C1 C 0.5274(3) 0.8146(5) 0.73449(18) 0.0328(12) Uani 1 1 d . . . . .
C2 C 0.5017(4) 0.7183(5) 0.7209(2) 0.0415(17) Uani 1 1 d . . . . .
H2A H 0.460967 0.725432 0.708784 0.062 Uiso 1 1 calc R U . . .
H2B H 0.507520 0.675011 0.741543 0.062 Uiso 1 1 calc R U . . .
H2C H 0.520151 0.692643 0.703655 0.062 Uiso 1 1 calc R U . . .
C3 C 0.5901(4) 0.8077(6) 0.7507(3) 0.0511(19) Uani 1 1 d . . . . .
H3A H 0.607168 0.785637 0.732277 0.077 Uiso 1 1 calc R U . . .
H3B H 0.598868 0.763049 0.771077 0.077 Uiso 1 1 calc R U . . .
H3C H 0.605412 0.870071 0.759545 0.077 Uiso 1 1 calc R U . . .
C4 C 0.4997(5) 0.8555(7) 0.7618(2) 0.059(2) Uani 1 1 d . . . . .
H4A H 0.514612 0.919073 0.768939 0.088 Uiso 1 1 calc R U . . .
H4B H 0.508316 0.814871 0.783388 0.088 Uiso 1 1 calc R U . . .
H4C H 0.458555 0.858714 0.750696 0.088 Uiso 1 1 calc R U . . .
C5 C 0.5519(4) 1.0581(5) 0.6652(2) 0.0395(14) Uani 1 1 d . . . . .
C6 C 0.5253(5) 1.1033(6) 0.6925(3) 0.053(2) Uani 1 1 d . . . . .
H6A H 0.523471 1.056417 0.710863 0.080 Uiso 1 1 calc R U . . .
H6B H 0.486895 1.125201 0.679692 0.080 Uiso 1 1 calc R U . . .
H6C H 0.548491 1.156986 0.704412 0.080 Uiso 1 1 calc R U . . .
C7 C 0.6130(4) 1.0272(7) 0.6844(3) 0.053(2) Uani 1 1 d . . . . .
H7A H 0.637621 1.082916 0.690076 0.079 Uiso 1 1 calc R U . . .
H7B H 0.626126 0.984809 0.668478 0.079 Uiso 1 1 calc R U . . .
H7C H 0.614308 0.994051 0.706989 0.079 Uiso 1 1 calc R U . . .
C8 C 0.5507(5) 1.1268(7) 0.6347(3) 0.062(3) Uani 1 1 d . . . . .
H8A H 0.511453 1.146219 0.622730 0.093 Uiso 1 1 calc R U . . .
H8B H 0.566200 1.095993 0.616944 0.093 Uiso 1 1 calc R U . . .
H8C H 0.573577 1.182498 0.644710 0.093 Uiso 1 1 calc R U . . .
C9 C 0.5921(3) 0.7680(5) 0.6362(2) 0.0357(13) Uani 1 1 d . . . . .
C10 C 0.5624(4) 0.6751(6) 0.6249(3) 0.0466(19) Uani 1 1 d . . . . .
H10V H 0.522022 0.686386 0.612906 0.070 Uiso 1 1 calc R U . . .
H10W H 0.566720 0.635607 0.646506 0.070 Uiso 1 1 calc R U . . .
H10X H 0.579163 0.642688 0.608125 0.070 Uiso 1 1 calc R U . . .
C11 C 0.5822(4) 0.8351(7) 0.6043(2) 0.0447(16) Uani 1 1 d . . . . .
H11Z H 0.601249 0.810889 0.587114 0.067 Uiso 1 1 calc R U . . .
H H 0.597463 0.897506 0.612988 0.067 Uiso 1 1 calc R U . . .
HA H 0.541364 0.840321 0.592016 0.067 Uiso 1 1 calc R U . . .
C12 C 0.6548(3) 0.7515(7) 0.6536(3) 0.0488(18) Uani 1 1 d . . . . .
H12G H 0.660460 0.714316 0.675830 0.073 Uiso 1 1 calc R U . . .
H12H H 0.674193 0.812342 0.659533 0.073 Uiso 1 1 calc R U . . .
H12I H 0.670267 0.716969 0.636609 0.073 Uiso 1 1 calc R U . . .
C21 C 0.3254(3) 1.0232(5) 0.6775(2) 0.0336(13) Uani 1 1 d . . . . .
C22 C 0.3294(6) 1.1228(6) 0.6628(3) 0.062(3) Uani 1 1 d . . . . .
H22A H 0.335661 1.118406 0.638938 0.092 Uiso 1 1 calc R U . . .
H22B H 0.361134 1.156765 0.679620 0.092 Uiso 1 1 calc R U . . .
H22C H 0.294017 1.157018 0.660586 0.092 Uiso 1 1 calc R U . . .
C23 C 0.3819(4) 0.9756(8) 0.6877(3) 0.066(3) Uani 1 1 d . . . . .
H23A H 0.376648 0.907433 0.683550 0.100 Uiso 1 1 calc R U . . .
H23B H 0.401643 0.987287 0.713424 0.100 Uiso 1 1 calc R U . . .
H23C H 0.404544 1.000740 0.672773 0.100 Uiso 1 1 calc R U . . .
C24 C 0.3006(5) 1.0288(8) 0.7093(3) 0.058(2) Uani 1 1 d . . . . .
H24A H 0.263776 1.060856 0.701414 0.088 Uiso 1 1 calc R U . . .
H24B H 0.326453 1.064282 0.729264 0.088 Uiso 1 1 calc R U . . .
H24C H 0.295583 0.964836 0.717578 0.088 Uiso 1 1 calc R U . . .
C25 C 0.2768(3) 0.7140(5) 0.6897(2) 0.0324(12) Uani 1 1 d . . . . .
C26 C 0.2523(5) 0.7102(6) 0.7212(3) 0.051(2) Uani 1 1 d . . . . .
H26A H 0.212381 0.729580 0.712941 0.076 Uiso 1 1 calc R U . . .
H26B H 0.273519 0.753041 0.740454 0.076 Uiso 1 1 calc R U . . .
H26C H 0.255010 0.645594 0.730703 0.076 Uiso 1 1 calc R U . . .
C27 C 0.2423(5) 0.6535(6) 0.6587(3) 0.052(2) Uani 1 1 d . . . . .
H27A H 0.241032 0.588540 0.667151 0.078 Uiso 1 1 calc R U . . .
H27B H 0.259823 0.654229 0.638939 0.078 Uiso 1 1 calc R U . . .
H27C H 0.203625 0.678642 0.649745 0.078 Uiso 1 1 calc R U . . .
C28 C 0.3388(4) 0.6835(7) 0.7013(3) 0.062(3) Uani 1 1 d . . . . .
H28A H 0.361699 0.730196 0.718215 0.092 Uiso 1 1 calc R U . . .
H28B H 0.352229 0.678789 0.679874 0.092 Uiso 1 1 calc R U . . .
H28C H 0.342445 0.621826 0.713387 0.092 Uiso 1 1 calc R U . . .
C29 C 0.1608(3) 0.8948(6) 0.6036(2) 0.0373(14) Uani 1 1 d . . . . .
C30 C 0.1589(4) 0.9831(7) 0.5822(3) 0.0487(19) Uani 1 1 d . . . . .
H30A H 0.120374 1.009171 0.575321 0.073 Uiso 1 1 calc R U . . .
H30B H 0.169562 0.968832 0.560194 0.073 Uiso 1 1 calc R U . . .
H30C H 0.185452 1.029385 0.596923 0.073 Uiso 1 1 calc R U . . .
C31 C 0.1503(4) 0.9144(8) 0.6398(3) 0.057(2) Uani 1 1 d . . . . .
H31A H 0.180435 0.955145 0.654572 0.086 Uiso 1 1 calc R U . . .
H31B H 0.149986 0.854625 0.652569 0.086 Uiso 1 1 calc R U . . .
H31C H 0.113552 0.945993 0.635550 0.086 Uiso 1 1 calc R U . . .
C32 C 0.1185(4) 0.8203(7) 0.5829(3) 0.052(2) Uani 1 1 d . . . . .
H32A H 0.080053 0.838419 0.582640 0.079 Uiso 1 1 calc R U . . .
H32B H 0.128053 0.758907 0.594862 0.079 Uiso 1 1 calc R U . . .
H32C H 0.120240 0.816006 0.557844 0.079 Uiso 1 1 calc R U . . .
C41 C 0.4376(4) 0.4414(6) 0.6673(2) 0.0448(15) Uani 1 1 d . . . . .
C42 C 0.4875(4) 0.4987(7) 0.6626(2) 0.0475(18) Uani 1 1 d . . . . .
H42A H 0.479106 0.566297 0.663036 0.071 Uiso 1 1 calc R U . . .
H42B H 0.493618 0.482653 0.639302 0.071 Uiso 1 1 calc R U . . .
H42C H 0.521766 0.483898 0.682458 0.071 Uiso 1 1 calc R U . . .
C43 C 0.4334(5) 0.4567(9) 0.7055(3) 0.067(3) Uani 1 1 d . . . . .
H43A H 0.468422 0.434852 0.723288 0.100 Uiso 1 1 calc R U . . .
H43B H 0.401129 0.420877 0.708510 0.100 Uiso 1 1 calc R U . . .
H43C H 0.427990 0.524033 0.709275 0.100 Uiso 1 1 calc R U . . .
C44 C 0.4439(5) 0.3374(7) 0.6593(4) 0.072(3) Uani 1 1 d . . . . .
H44A H 0.449068 0.330844 0.635143 0.108 Uiso 1 1 calc R U . . .
H44B H 0.409641 0.303178 0.659884 0.108 Uiso 1 1 calc R U . . .
H44C H 0.476877 0.311165 0.677635 0.108 Uiso 1 1 calc R U . . .
C45 C 0.2633(4) 0.4275(6) 0.5826(2) 0.0523(18) Uani 1 1 d D . . . .
C46 C 0.2389(11) 0.4305(17) 0.6117(6) 0.068(5) Uani 0.53(3) 1 d D . P A 1
H46A H 0.223112 0.493514 0.612934 0.101 Uiso 0.53(3) 1 calc R U P A 1
H46B H 0.268163 0.416838 0.634630 0.101 Uiso 0.53(3) 1 calc R U P A 1
H46C H 0.208636 0.383283 0.607579 0.101 Uiso 0.53(3) 1 calc R U P A 1
C47 C 0.2212(11) 0.4360(19) 0.5451(6) 0.087(7) Uani 0.53(3) 1 d D . P A 1
H47A H 0.188708 0.394561 0.543464 0.130 Uiso 0.53(3) 1 calc R U P A 1
H47B H 0.239397 0.417384 0.526789 0.130 Uiso 0.53(3) 1 calc R U P A 1
H47C H 0.208119 0.501553 0.540904 0.130 Uiso 0.53(3) 1 calc R U P A 1
C48 C 0.2951(11) 0.3342(13) 0.5822(8) 0.071(6) Uani 0.53(3) 1 d D . P A 1
H48A H 0.326529 0.328544 0.604699 0.107 Uiso 0.53(3) 1 calc R U P A 1
H48B H 0.310076 0.333544 0.561309 0.107 Uiso 0.53(3) 1 calc R U P A 1
H48C H 0.268956 0.281047 0.580317 0.107 Uiso 0.53(3) 1 calc R U P A 1
C49 C 0.2637(12) 0.398(2) 0.6206(5) 0.065(5) Uani 0.47(3) 1 d D . P A 2
H49A H 0.256882 0.453362 0.634003 0.097 Uiso 0.47(3) 1 calc R U P A 2
H49B H 0.300654 0.370383 0.633468 0.097 Uiso 0.47(3) 1 calc R U P A 2
H49C H 0.233828 0.351059 0.618950 0.097 Uiso 0.47(3) 1 calc R U P A 2
C50 C 0.2046(7) 0.4662(18) 0.5649(9) 0.077(7) Uani 0.47(3) 1 d D . P A 2
H50A H 0.176237 0.421029 0.567941 0.115 Uiso 0.47(3) 1 calc R U P A 2
H50B H 0.199191 0.476245 0.538898 0.115 Uiso 0.47(3) 1 calc R U P A 2
H50C H 0.200091 0.526369 0.576296 0.115 Uiso 0.47(3) 1 calc R U P A 2
C51 C 0.2769(15) 0.3496(17) 0.5622(9) 0.085(7) Uani 0.47(3) 1 d D . P A 2
H51A H 0.315213 0.326742 0.574531 0.128 Uiso 0.47(3) 1 calc R U P A 2
H51B H 0.274962 0.371156 0.537666 0.128 Uiso 0.47(3) 1 calc R U P A 2
H51C H 0.249539 0.298375 0.560544 0.128 Uiso 0.47(3) 1 calc R U P A 2
C52 C 0.4166(4) 0.4642(6) 0.5477(2) 0.0389(14) Uani 1 1 d . . . . .
C53 C 0.3688(4) 0.5146(6) 0.5196(2) 0.0458(17) Uani 1 1 d . . . . .
H53A H 0.334024 0.476901 0.514626 0.069 Uiso 1 1 calc R U . . .
H53B H 0.379071 0.522632 0.497063 0.069 Uiso 1 1 calc R U . . .
H53C H 0.362452 0.576674 0.528936 0.069 Uiso 1 1 calc R U . . .
C54 C 0.4229(5) 0.3612(6) 0.5358(3) 0.056(2) Uani 1 1 d . . . . .
H54A H 0.450569 0.327773 0.555579 0.083 Uiso 1 1 calc R U . . .
H54B H 0.435873 0.361417 0.514158 0.083 Uiso 1 1 calc R U . . .
H54C H 0.386091 0.329117 0.530306 0.083 Uiso 1 1 calc R U . . .
C55 C 0.4727(4) 0.5155(6) 0.5545(3) 0.0478(18) Uani 1 1 d . . . . .
H55A H 0.469174 0.579552 0.563282 0.072 Uiso 1 1 calc R U . . .
H55B H 0.482894 0.519082 0.531817 0.072 Uiso 1 1 calc R U . . .
H55C H 0.502229 0.481191 0.572803 0.072 Uiso 1 1 calc R U . . .
C141 C 0.3060(4) 0.9906(6) 0.5637(3) 0.0453(18) Uani 1 1 d . . . . .
H14A H 0.292267 1.004275 0.584809 0.054 Uiso 1 1 calc R U . . .
H14B H 0.277975 0.949842 0.546450 0.054 Uiso 1 1 calc R U . . .
C142 C 0.3151(5) 1.0800(6) 0.5456(3) 0.057(2) Uani 1 1 d . . . . .
H14C H 0.288694 1.129957 0.548409 0.068 Uiso 1 1 calc R U . . .
H14D H 0.309959 1.069719 0.519414 0.068 Uiso 1 1 calc R U . . .
C143 C 0.3752(5) 1.1056(6) 0.5652(3) 0.055(2) Uani 1 1 d . . . . .
H14E H 0.377730 1.139625 0.588095 0.066 Uiso 1 1 calc R U . . .
H14F H 0.391675 1.145569 0.549847 0.066 Uiso 1 1 calc R U . . .
C144 C 0.4049(4) 1.0114(6) 0.5728(3) 0.052(2) Uani 1 1 d . . . . .
H14G H 0.420623 0.993509 0.552909 0.063 Uiso 1 1 calc R U . . .
H14H H 0.436176 1.013254 0.595927 0.063 Uiso 1 1 calc R U . . .
C145 C 0.2479(3) 0.7143(6) 0.54615(19) 0.0360(14) Uani 1 1 d D . . . .
H14I H 0.235062 0.745438 0.565318 0.043 Uiso 0.68(3) 1 calc R U P B 1
H14J H 0.254956 0.646589 0.552260 0.043 Uiso 0.68(3) 1 calc R U P B 1
H14K H 0.223536 0.760877 0.553535 0.043 Uiso 0.32(3) 1 calc R U P B 2
H14L H 0.258317 0.663871 0.564755 0.043 Uiso 0.32(3) 1 calc R U P B 2
C146 C 0.2043(5) 0.7267(14) 0.5088(3) 0.046(4) Uani 0.68(3) 1 d D . P B 1
H14M H 0.184815 0.788453 0.506810 0.055 Uiso 0.68(3) 1 calc R U P B 1
H14N H 0.175625 0.675557 0.503747 0.055 Uiso 0.68(3) 1 calc R U P B 1
C147 C 0.2411(6) 0.7212(14) 0.4828(4) 0.047(4) Uani 0.68(3) 1 d D . P B 1
H14O H 0.251320 0.655169 0.479073 0.056 Uiso 0.68(3) 1 calc R U P B 1
H14P H 0.221833 0.750400 0.458995 0.056 Uiso 0.68(3) 1 calc R U P B 1
C148 C 0.2921(4) 0.7775(7) 0.50363(19) 0.0436(18) Uani 1 1 d D . . . .
H14Q H 0.326335 0.756618 0.497359 0.052 Uiso 0.68(3) 1 calc R U P B 1
H14R H 0.286110 0.845649 0.498004 0.052 Uiso 0.68(3) 1 calc R U P B 1
H14S H 0.318848 0.738446 0.495039 0.052 Uiso 0.32(3) 1 calc R U P B 2
H14T H 0.298539 0.844964 0.499297 0.052 Uiso 0.32(3) 1 calc R U P B 2
C149 C 0.2168(13) 0.6723(19) 0.5086(5) 0.039(5) Uani 0.32(3) 1 d D . P B 2
H14U H 0.232579 0.610172 0.504706 0.047 Uiso 0.32(3) 1 calc R U P B 2
H14V H 0.175500 0.666408 0.504746 0.047 Uiso 0.32(3) 1 calc R U P B 2
C150 C 0.2306(10) 0.749(2) 0.4848(8) 0.043(7) Uani 0.32(3) 1 d D . P B 2
H15Y H 0.204955 0.803796 0.482859 0.051 Uiso 0.32(3) 1 calc R U P B 2
HB H 0.226507 0.724549 0.460072 0.051 Uiso 0.32(3) 1 calc R U P B 2
U2 U 0.645050 0.607420 0.402140 0.01876(4) Uani 1 1 d . . . . .
Cl2 Cl 0.70225(8) 0.48581(12) 0.45409(5) 0.0334(3) Uani 1 1 d . . . . .
Si4 Si 0.60899(8) 0.84590(11) 0.36058(5) 0.0240(3) Uani 1 1 d . . . . .
Si5 Si 0.71405(7) 0.50510(12) 0.33624(5) 0.0225(3) Uani 1 1 d . . . . .
Si6 Si 0.50422(8) 0.50759(13) 0.39573(5) 0.0263(3) Uani 1 1 d D . . . .
O61 O 0.6175(2) 0.7394(3) 0.37573(12) 0.0254(8) Uani 1 1 d . . . . .
O62 O 0.6653(2) 0.8904(3) 0.35378(13) 0.0311(9) Uani 1 1 d . . . . .
O63 O 0.5968(2) 0.9075(3) 0.39294(13) 0.0335(10) Uani 1 1 d . . . . .
O64 O 0.5587(2) 0.8555(3) 0.32264(13) 0.0286(9) Uani 1 1 d . . . . .
O81 O 0.67952(19) 0.5458(3) 0.36269(12) 0.0238(8) Uani 1 1 d . . . . .
O82 O 0.7789(2) 0.5420(4) 0.35351(13) 0.0298(9) Uani 1 1 d . . . . .
O83 O 0.6924(2) 0.5449(3) 0.29489(12) 0.0295(9) Uani 1 1 d . . . . .
O84 O 0.7094(2) 0.3911(3) 0.33281(13) 0.0289(9) Uani 1 1 d . . . . .
O101 O 0.56381(19) 0.5417(3) 0.39237(13) 0.0272(8) Uani 1 1 d . . . . .
O102 O 0.4700(4) 0.4304(7) 0.3682(2) 0.0331(18) Uani 0.543(7) 1 d D . P C 1
O103 O 0.5199(4) 0.4550(6) 0.4365(2) 0.0302(16) Uani 0.543(7) 1 d D . P C 1
O104 O 0.4710(6) 0.6017(11) 0.4018(4) 0.034(2) Uani 0.543(7) 1 d D . P C 1
O105 O 0.4628(4) 0.4984(8) 0.3521(3) 0.0331(19) Uani 0.457(7) 1 d D . P C 2
O106 O 0.5013(5) 0.4070(7) 0.4127(3) 0.0318(19) Uani 0.457(7) 1 d D . P C 2
O107 O 0.4755(7) 0.5940(13) 0.4103(6) 0.035(3) Uani 0.457(7) 1 d D . P C 2
O123 O 0.6273(2) 0.6820(4) 0.45689(14) 0.0377(11) Uani 1 1 d D . . . .
O124 O 0.7331(2) 0.6988(4) 0.42714(14) 0.0350(10) Uani 1 1 d . . . . .
C61 C 0.6903(3) 0.8804(5) 0.3244(2) 0.0347(13) Uani 1 1 d . . . . .
C62 C 0.6888(6) 0.7778(7) 0.3135(4) 0.069(3) Uani 1 1 d . . . . .
H62A H 0.706344 0.739196 0.335036 0.103 Uiso 1 1 calc R U . . .
H62B H 0.709646 0.769653 0.295715 0.103 Uiso 1 1 calc R U . . .
H62C H 0.649288 0.758018 0.302748 0.103 Uiso 1 1 calc R U . . .
C63 C 0.6589(4) 0.9469(9) 0.2940(3) 0.063(3) Uani 1 1 d . . . . .
H63A H 0.618078 0.934283 0.287564 0.095 Uiso 1 1 calc R U . . .
H63B H 0.672125 0.936879 0.272739 0.095 Uiso 1 1 calc R U . . .
H63C H 0.666265 1.012472 0.302301 0.095 Uiso 1 1 calc R U . . .
C64 C 0.7512(4) 0.9137(8) 0.3395(3) 0.056(2) Uani 1 1 d . . . . .
H64A H 0.752195 0.971697 0.353619 0.084 Uiso 1 1 calc R U . . .
H64B H 0.766881 0.926363 0.319441 0.084 Uiso 1 1 calc R U . . .
H64C H 0.773732 0.864681 0.355303 0.084 Uiso 1 1 calc R U . . .
C65 C 0.5944(4) 1.0078(5) 0.3986(2) 0.0412(15) Uani 1 1 d . . . . .
C66 C 0.5570(6) 1.0189(7) 0.4238(3) 0.076(3) Uani 1 1 d . . . . .
H66A H 0.519271 0.992787 0.411894 0.114 Uiso 1 1 calc R U . . .
H66B H 0.553580 1.085996 0.429011 0.114 Uiso 1 1 calc R U . . .
H66C H 0.574239 0.984882 0.446567 0.114 Uiso 1 1 calc R U . . .
C67 C 0.5705(5) 1.0597(5) 0.3635(2) 0.049(2) Uani 1 1 d . . . . .
H67A H 0.592103 1.043448 0.346770 0.073 Uiso 1 1 calc R U . . .
H67B H 0.572884 1.127858 0.368116 0.073 Uiso 1 1 calc R U . . .
H67C H 0.530664 1.041610 0.352727 0.073 Uiso 1 1 calc R U . . .
C68 C 0.6550(5) 1.0412(6) 0.4181(2) 0.059(2) Uani 1 1 d . . . . .
H68A H 0.669026 1.008903 0.441522 0.088 Uiso 1 1 calc R U . . .
H68B H 0.654875 1.109587 0.422033 0.088 Uiso 1 1 calc R U . . .
H68C H 0.679689 1.026475 0.403043 0.088 Uiso 1 1 calc R U . . .
C69 C 0.5033(3) 0.8116(5) 0.3094(2) 0.0344(12) Uani 1 1 d . . . . .
C70 C 0.4773(4) 0.7995(7) 0.3400(2) 0.0476(19) Uani 1 1 d . . . . .
H70A H 0.501547 0.758473 0.358739 0.071 Uiso 1 1 calc R U . . .
H70B H 0.439620 0.770801 0.330536 0.071 Uiso 1 1 calc R U . . .
H70C H 0.473769 0.861332 0.350549 0.071 Uiso 1 1 calc R U . . .
C71 C 0.5117(5) 0.7189(7) 0.2919(3) 0.059(3) Uani 1 1 d . . . . .
H71A H 0.527861 0.731354 0.271962 0.089 Uiso 1 1 calc R U . . .
H71B H 0.475019 0.687040 0.282270 0.089 Uiso 1 1 calc R U . . .
H71C H 0.537557 0.678454 0.310035 0.089 Uiso 1 1 calc R U . . .
C72 C 0.4681(4) 0.8787(7) 0.2810(3) 0.051(2) Uani 1 1 d . . . . .
H72A H 0.465435 0.939801 0.292365 0.077 Uiso 1 1 calc R U . . .
H72B H 0.429999 0.852439 0.270614 0.077 Uiso 1 1 calc R U . . .
H72C H 0.486103 0.887364 0.261743 0.077 Uiso 1 1 calc R U . . .
C81 C 0.8261(3) 0.5425(6) 0.3382(2) 0.0404(14) Uani 1 1 d . . . . .
C82 C 0.8280(4) 0.4518(7) 0.3178(3) 0.0491(18) Uani 1 1 d . . . . .
H82A H 0.834418 0.398431 0.334750 0.074 Uiso 1 1 calc R U . . .
H82B H 0.858899 0.455095 0.306739 0.074 Uiso 1 1 calc R U . . .
H82C H 0.791847 0.443131 0.298764 0.074 Uiso 1 1 calc R U . . .
C83 C 0.8198(4) 0.6271(7) 0.3126(3) 0.058(2) Uani 1 1 d . . . . .
H83A H 0.787558 0.616553 0.290807 0.088 Uiso 1 1 calc R U . . .
H83B H 0.854507 0.634573 0.305480 0.088 Uiso 1 1 calc R U . . .
H83C H 0.813146 0.684422 0.324980 0.088 Uiso 1 1 calc R U . . .
C84 C 0.8791(4) 0.5498(10) 0.3696(3) 0.068(3) Uani 1 1 d . . . . .
H84A H 0.879735 0.610797 0.381739 0.102 Uiso 1 1 calc R U . . .
H84B H 0.912300 0.544610 0.360792 0.102 Uiso 1 1 calc R U . . .
H84C H 0.879744 0.498609 0.386887 0.102 Uiso 1 1 calc R U . . .
C85 C 0.6470(3) 0.5175(5) 0.26328(18) 0.0315(12) Uani 1 1 d . . . . .
C86 C 0.6659(4) 0.4323(7) 0.2460(3) 0.051(2) Uani 1 1 d . . . . .
H86A H 0.701415 0.447034 0.240704 0.077 Uiso 1 1 calc R U . . .
H86B H 0.636623 0.416112 0.223386 0.077 Uiso 1 1 calc R U . . .
H86C H 0.671940 0.378583 0.262797 0.077 Uiso 1 1 calc R U . . .
C87 C 0.6363(4) 0.6024(7) 0.2388(2) 0.050(2) Uani 1 1 d . . . . .
H87A H 0.617540 0.651631 0.248989 0.076 Uiso 1 1 calc R U . . .
H87B H 0.611822 0.584556 0.214647 0.076 Uiso 1 1 calc R U . . .
H87C H 0.672428 0.626514 0.236807 0.076 Uiso 1 1 calc R U . . .
C88 C 0.5947(3) 0.4934(6) 0.2747(2) 0.0361(14) Uani 1 1 d . . . . .
H88A H 0.602852 0.438944 0.291174 0.054 Uiso 1 1 calc R U . . .
H88B H 0.563065 0.478115 0.253172 0.054 Uiso 1 1 calc R U . . .
H88C H 0.584367 0.547725 0.287253 0.054 Uiso 1 1 calc R U . . .
C89 C 0.7159(3) 0.3172(5) 0.3599(2) 0.0314(12) Uani 1 1 d . . . . .
C90 C 0.7639(3) 0.3399(6) 0.3935(2) 0.0385(15) Uani 1 1 d . . . . .
H90A H 0.798342 0.352697 0.386641 0.058 Uiso 1 1 calc R U . . .
H90B H 0.770427 0.286132 0.410230 0.058 Uiso 1 1 calc R U . . .
H90C H 0.754017 0.395739 0.405398 0.058 Uiso 1 1 calc R U . . .
C91 C 0.6603(3) 0.3074(6) 0.3683(2) 0.0401(16) Uani 1 1 d . . . . .
H91A H 0.652252 0.365746 0.379570 0.060 Uiso 1 1 calc R U . . .
H91B H 0.662549 0.254412 0.385068 0.060 Uiso 1 1 calc R U . . .
H91C H 0.629792 0.295627 0.345749 0.060 Uiso 1 1 calc R U . . .
C92 C 0.7279(4) 0.2278(5) 0.3412(3) 0.0450(18) Uani 1 1 d . . . . .
H92A H 0.695283 0.213750 0.320083 0.067 Uiso 1 1 calc R U . . .
H92B H 0.734476 0.174769 0.358291 0.067 Uiso 1 1 calc R U . . .
H92C H 0.761635 0.237638 0.333203 0.067 Uiso 1 1 calc R U . . .
C101 C 0.4546(3) 0.4225(6) 0.3287(2) 0.0447(15) Uani 1 1 d D . . . .
C102 C 0.4310(12) 0.5177(14) 0.3128(7) 0.097(6) Uani 0.543(7) 1 d D . P C 1
H10A H 0.397549 0.533131 0.320401 0.145 Uiso 0.543(7) 1 calc R U P C 1
H10B H 0.420287 0.514571 0.286192 0.145 Uiso 0.543(7) 1 calc R U P C 1
H10C H 0.459971 0.566548 0.321519 0.145 Uiso 0.543(7) 1 calc R U P C 1
C103 C 0.4116(10) 0.3468(16) 0.3210(6) 0.072(6) Uani 0.543(7) 1 d D . P C 1
H10D H 0.419714 0.303234 0.341716 0.109 Uiso 0.543(7) 1 calc R U P C 1
H10E H 0.412644 0.312242 0.299191 0.109 Uiso 0.543(7) 1 calc R U P C 1
H10F H 0.373922 0.374608 0.317096 0.109 Uiso 0.543(7) 1 calc R U P C 1
C104 C 0.5067(8) 0.3982(18) 0.3186(6) 0.076(5) Uani 0.543(7) 1 d D . P C 1
H10G H 0.531841 0.453303 0.322376 0.114 Uiso 0.543(7) 1 calc R U P C 1
H10H H 0.496129 0.379550 0.292910 0.114 Uiso 0.543(7) 1 calc R U P C 1
H10I H 0.526473 0.345730 0.333707 0.114 Uiso 0.543(7) 1 calc R U P C 1
C105 C 0.4346(9) 0.459(2) 0.2890(4) 0.071(6) Uani 0.457(7) 1 d D . P C 2
H10J H 0.396156 0.485015 0.283831 0.107 Uiso 0.457(7) 1 calc R U P C 2
H10K H 0.434391 0.406868 0.272305 0.107 Uiso 0.457(7) 1 calc R U P C 2
H10L H 0.460412 0.508641 0.285850 0.107 Uiso 0.457(7) 1 calc R U P C 2
C106 C 0.5097(8) 0.3688(14) 0.3314(5) 0.045(4) Uani 0.457(7) 1 d D . P C 2
H10M H 0.542111 0.411368 0.340568 0.068 Uiso 0.457(7) 1 calc R U P C 2
H10N H 0.508820 0.345336 0.307360 0.068 Uiso 0.457(7) 1 calc R U P C 2
H10O H 0.513291 0.315406 0.348172 0.068 Uiso 0.457(7) 1 calc R U P C 2
C107 C 0.4118(10) 0.3525(18) 0.3327(7) 0.067(6) Uani 0.457(7) 1 d D . P C 2
H10P H 0.430318 0.305276 0.350982 0.101 Uiso 0.457(7) 1 calc R U P C 2
H10Q H 0.394524 0.321178 0.309357 0.101 Uiso 0.457(7) 1 calc R U P C 2
H10R H 0.382301 0.385114 0.340460 0.101 Uiso 0.457(7) 1 calc R U P C 2
C108 C 0.5317(3) 0.3611(5) 0.44651(19) 0.0371(13) Uani 1 1 d D . . . .
C109 C 0.5720(7) 0.3147(12) 0.4282(4) 0.036(3) Uani 0.543(7) 1 d D . P C 1
H10S H 0.550080 0.277864 0.407221 0.054 Uiso 0.543(7) 1 calc R U P C 1
H10T H 0.598255 0.272918 0.445606 0.054 Uiso 0.543(7) 1 calc R U P C 1
H10U H 0.593602 0.363716 0.420136 0.054 Uiso 0.543(7) 1 calc R U P C 1
C110 C 0.4777(6) 0.3022(12) 0.4383(4) 0.046(3) Uani 0.543(7) 1 d D . P C 1
H11A H 0.458119 0.315558 0.456479 0.068 Uiso 0.543(7) 1 calc R U P C 1
H11B H 0.487502 0.234942 0.439164 0.068 Uiso 0.543(7) 1 calc R U P C 1
H11C H 0.452835 0.318107 0.414073 0.068 Uiso 0.543(7) 1 calc R U P C 1
C111 C 0.5609(6) 0.3589(11) 0.4876(3) 0.043(3) Uani 0.543(7) 1 d D . P C 1
H11D H 0.601570 0.370480 0.492435 0.064 Uiso 0.543(7) 1 calc R U P C 1
H11E H 0.555161 0.296790 0.497240 0.064 Uiso 0.543(7) 1 calc R U P C 1
H11F H 0.544534 0.407863 0.499432 0.064 Uiso 0.543(7) 1 calc R U P C 1
C112 C 0.5521(9) 0.4395(13) 0.4754(5) 0.054(4) Uani 0.457(7) 1 d D . P C 2
H11G H 0.577117 0.483091 0.467698 0.081 Uiso 0.457(7) 1 calc R U P C 2
H11H H 0.572864 0.410860 0.498737 0.081 Uiso 0.457(7) 1 calc R U P C 2
H11I H 0.519238 0.474167 0.478137 0.081 Uiso 0.457(7) 1 calc R U P C 2
C113 C 0.4912(10) 0.2976(15) 0.4569(7) 0.062(5) Uani 0.457(7) 1 d D . P C 2
H11J H 0.459670 0.334874 0.460223 0.092 Uiso 0.457(7) 1 calc R U P C 2
H11K H 0.510750 0.265307 0.479717 0.092 Uiso 0.457(7) 1 calc R U P C 2
H11L H 0.476570 0.250673 0.437724 0.092 Uiso 0.457(7) 1 calc R U P C 2
C114 C 0.5810(10) 0.3111(18) 0.4399(7) 0.053(6) Uani 0.457(7) 1 d D . P C 2
H11M H 0.579051 0.316755 0.414245 0.080 Uiso 0.457(7) 1 calc R U P C 2
H11N H 0.580032 0.244158 0.446269 0.080 Uiso 0.457(7) 1 calc R U P C 2
H11O H 0.616432 0.339464 0.455019 0.080 Uiso 0.457(7) 1 calc R U P C 2
C115 C 0.4200(3) 0.6121(6) 0.4127(2) 0.0454(16) Uani 1 1 d D . . . .
C116 C 0.4417(8) 0.6316(16) 0.4543(4) 0.063(5) Uani 0.543(7) 1 d D . P C 1
H11P H 0.460360 0.574844 0.466920 0.095 Uiso 0.543(7) 1 calc R U P C 1
H11Q H 0.409539 0.648083 0.463114 0.095 Uiso 0.543(7) 1 calc R U P C 1
H11R H 0.468810 0.684008 0.459038 0.095 Uiso 0.543(7) 1 calc R U P C 1
C117 C 0.3793(9) 0.5324(15) 0.4030(7) 0.080(7) Uani 0.543(7) 1 d D . P C 1
H11S H 0.374541 0.513209 0.377865 0.120 Uiso 0.543(7) 1 calc R U P C 1
H11T H 0.342617 0.552288 0.405514 0.120 Uiso 0.543(7) 1 calc R U P C 1
H11U H 0.393869 0.478967 0.419324 0.120 Uiso 0.543(7) 1 calc R U P C 1
C118 C 0.3957(10) 0.7053(14) 0.3939(7) 0.088(6) Uani 0.543(7) 1 d D U P C 1
H11V H 0.413266 0.758665 0.409422 0.132 Uiso 0.543(7) 1 calc R U P C 1
H11W H 0.354575 0.706684 0.389809 0.132 Uiso 0.543(7) 1 calc R U P C 1
H11X H 0.403757 0.710021 0.370570 0.132 Uiso 0.543(7) 1 calc R U P C 1
C119 C 0.4213(9) 0.6787(16) 0.4427(6) 0.063(5) Uani 0.457(7) 1 d D . P C 2
H11Y H 0.450965 0.659265 0.464707 0.094 Uiso 0.457(7) 1 calc R U P C 2
HC H 0.384460 0.678186 0.447422 0.094 Uiso 0.457(7) 1 calc R U P C 2
HD H 0.429462 0.742532 0.435785 0.094 Uiso 0.457(7) 1 calc R U P C 2
C120 C 0.3920(11) 0.5173(15) 0.4193(6) 0.054(5) Uani 0.457(7) 1 d D . P C 2
H12A H 0.386289 0.476263 0.398020 0.080 Uiso 0.457(7) 1 calc R U P C 2
H12B H 0.355257 0.530602 0.423195 0.080 Uiso 0.457(7) 1 calc R U P C 2
H12C H 0.416787 0.485570 0.440780 0.080 Uiso 0.457(7) 1 calc R U P C 2
C121 C 0.3814(8) 0.6482(17) 0.3764(5) 0.061(5) Uani 0.457(7) 1 d D . P C 2
H12D H 0.388575 0.715597 0.373935 0.091 Uiso 0.457(7) 1 calc R U P C 2
H12E H 0.341669 0.639048 0.375526 0.091 Uiso 0.457(7) 1 calc R U P C 2
H12F H 0.389216 0.613135 0.356504 0.091 Uiso 0.457(7) 1 calc R U P C 2
C151 C 0.5811(4) 0.7452(6) 0.4538(2) 0.0400(16) Uani 1 1 d . . . . .
H15A H 0.544581 0.713980 0.441405 0.048 Uiso 1 1 calc R U . . .
H15B H 0.584960 0.802078 0.439834 0.048 Uiso 1 1 calc R U . . .
C152 C 0.5835(6) 0.7710(8) 0.4914(3) 0.067(3) Uani 1 1 d . . . . .
H15C H 0.603424 0.832012 0.498357 0.080 Uiso 1 1 calc R U . . .
H15D H 0.544790 0.776656 0.493820 0.080 Uiso 1 1 calc R U . . .
C153 C 0.6147(6) 0.6946(9) 0.5145(3) 0.073(3) Uani 1 1 d D . . . .
H15E H 0.591481 0.666357 0.528792 0.087 Uiso 0.35(3) 1 calc R U P D 1
H15F H 0.650358 0.718857 0.531485 0.087 Uiso 0.35(3) 1 calc R U P D 1
H15G H 0.589654 0.640083 0.514671 0.087 Uiso 0.65(3) 1 calc R U P D 2
H15H H 0.632334 0.716414 0.539730 0.087 Uiso 0.65(3) 1 calc R U P D 2
C154 C 0.6273(17) 0.6224(17) 0.4894(6) 0.051(7) Uani 0.35(3) 1 d D . P D 1
H15I H 0.597514 0.573111 0.482802 0.062 Uiso 0.35(3) 1 calc R U P D 1
H15J H 0.664599 0.592162 0.500313 0.062 Uiso 0.35(3) 1 calc R U P D 1
C155 C 0.6592(8) 0.6697(18) 0.4961(3) 0.062(6) Uani 0.65(3) 1 d D . P D 2
H15K H 0.692071 0.713154 0.503574 0.074 Uiso 0.65(3) 1 calc R U P D 2
H15L H 0.672611 0.603892 0.501444 0.074 Uiso 0.65(3) 1 calc R U P D 2
C156 C 0.7380(4) 0.7960(7) 0.4383(3) 0.061(2) Uani 1 1 d D U . . .
H15M H 0.716690 0.807719 0.455985 0.074 Uiso 0.77(4) 1 calc R U P E 1
H15N H 0.722990 0.838142 0.417123 0.074 Uiso 0.77(4) 1 calc R U P E 1
H15O H 0.735565 0.799720 0.463478 0.074 Uiso 0.23(4) 1 calc R U P E 2
H15P H 0.705408 0.831455 0.422473 0.074 Uiso 0.23(4) 1 calc R U P E 2
C157 C 0.7997(5) 0.8129(13) 0.4554(7) 0.071(3) Uani 0.77(4) 1 d D U P E 1
H15Q H 0.810015 0.878052 0.450469 0.085 Uiso 0.77(4) 1 calc R U P E 1
H15R H 0.810018 0.803709 0.482079 0.085 Uiso 0.77(4) 1 calc R U P E 1
C158 C 0.8290(7) 0.7430(11) 0.4388(11) 0.068(3) Uani 0.77(4) 1 d D U P E 1
H15S H 0.866952 0.727325 0.455355 0.082 Uiso 0.77(4) 1 calc R U P E 1
H15T H 0.832941 0.766397 0.415481 0.082 Uiso 0.77(4) 1 calc R U P E 1
C159 C 0.7900(3) 0.6599(6) 0.4331(3) 0.0446(17) Uani 1 1 d D . . . .
H15U H 0.791986 0.622795 0.411744 0.054 Uiso 0.77(4) 1 calc R U P E 1
H15V H 0.800328 0.618295 0.454751 0.054 Uiso 0.77(4) 1 calc R U P E 1
H15W H 0.793519 0.624200 0.411792 0.054 Uiso 0.23(4) 1 calc R U P E 2
H15X H 0.801915 0.619653 0.455099 0.054 Uiso 0.23(4) 1 calc R U P E 2
C160 C 0.7903(17) 0.842(3) 0.437(2) 0.068(4) Uani 0.23(4) 1 d D U P E 2
H16A H 0.807243 0.882441 0.458564 0.081 Uiso 0.23(4) 1 calc R U P E 2
H16B H 0.785767 0.878117 0.414430 0.081 Uiso 0.23(4) 1 calc R U P E 2
C161 C 0.822(3) 0.752(2) 0.438(4) 0.067(4) Uani 0.23(4) 1 d D U P E 2
H16C H 0.851548 0.748931 0.461809 0.080 Uiso 0.23(4) 1 calc R U P E 2
H16D H 0.841107 0.755511 0.419094 0.080 Uiso 0.23(4) 1 calc R U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.1700
1 0 0 0.2617
2 0 -3 0.2297
-2 0 3 0.1726
1 0 -1 0.2465
1 1 -3 0.2341
-1 -1 3 0.2383
-1 -1 0 0.3317
1 2 -3 0.2558
-1 -2 3 0.2626
-8 2 -47 0.1843
3 -8 46 0.1929
16 13 25 0.2793
11 2 44 0.2364
-16 -17 -9 0.3305
4 10 43 0.2542
7 -16 27 0.2042
8 -12 37 0.2008
-1 -16 -31 0.3295
18 -17 0 0.2039
-15 17 24 0.2507
-18 17 0 0.2562
-2 7 50 0.2229
9 -4 45 0.2159
17 -14 20 0.2015
-1 -5 -50 0.2188
1 3 -52 0.1498
-11 -3 54 0.1903
-31 -3 36 0.1766
31 3 -38 0.2415
22 9 21 0.2716
23 -14 -4 0.2117
22 -13 13 0.2131
-18 13 37 0.2326
-23 14 -2 0.2490
4 -2 -53 0.1679
29 -10 -28 0.2281
27 -9 8 0.2341
-15 5 52 0.1962
-22 8 45 0.1980
-30 10 10 0.2349
0 20 1 0.2680
-3 19 -17 0.2610
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 Cl1 91.49(12) . . ?
O1 U1 O21 99.45(17) . . ?
O1 U1 O41 104.21(18) . . ?
O1 U1 O121 90.82(17) . . ?
O1 U1 O122 166.89(17) . . ?
O21 U1 Cl1 160.65(13) . . ?
O21 U1 O41 97.74(18) . . ?
O21 U1 O121 81.50(17) . . ?
O21 U1 O122 85.36(17) . . ?
O41 U1 Cl1 94.94(13) . . ?
O41 U1 O121 164.83(17) . . ?
O41 U1 O122 87.08(17) . . ?
O121 U1 Cl1 82.45(13) . . ?
O121 U1 O122 77.76(17) . . ?
O122 U1 Cl1 80.74(12) . . ?
O1 Si1 O3 105.9(3) . . ?
O1 Si1 O4 112.5(3) . . ?
O2 Si1 O1 114.1(3) . . ?
O2 Si1 O3 106.2(3) . . ?
O2 Si1 O4 105.5(3) . . ?
O4 Si1 O3 112.6(3) . . ?
O21 Si2 O22 113.9(3) . . ?
O21 Si2 O23 112.1(3) . . ?
O21 Si2 O24 105.3(2) . . ?
O22 Si2 O24 105.8(3) . . ?
O23 Si2 O22 107.0(3) . . ?
O23 Si2 O24 112.6(3) . . ?
O41 Si3 O42 113.1(3) . . ?
O41 Si3 O43 106.5(3) . . ?
O41 Si3 O44 113.3(3) . . ?
O42 Si3 O43 106.8(3) . . ?
O44 Si3 O42 104.9(3) . . ?
O44 Si3 O43 112.2(3) . . ?
Si1 O1 U1 171.9(3) . . ?
C1 O2 Si1 132.2(4) . . ?
C5 O3 Si1 130.3(5) . . ?
C9 O4 Si1 132.8(5) . . ?
Si2 O21 U1 166.4(3) . . ?
C21 O22 Si2 130.5(4) . . ?
C25 O23 Si2 131.3(4) . . ?
C29 O24 Si2 132.2(5) . . ?
Si3 O41 U1 168.8(3) . . ?
C41 O42 Si3 131.6(5) . . ?
C45 O43 Si3 132.6(5) . . ?
C52 O44 Si3 134.3(5) . . ?
C141 O121 U1 127.4(5) . . ?
C141 O121 C144 110.1(6) . . ?
C144 O121 U1 122.6(4) . . ?
C145 O122 U1 119.2(4) . . ?
C145 O122 C148 110.2(5) . . ?
C148 O122 U1 130.3(4) . . ?
O2 C1 C2 110.0(6) . . ?
O2 C1 C3 108.9(7) . . ?
O2 C1 C4 105.5(6) . . ?
C2 C1 C4 110.4(8) . . ?
C3 C1 C2 111.1(7) . . ?
C3 C1 C4 110.8(8) . . ?
O3 C5 C6 108.9(7) . . ?
O3 C5 C7 110.8(6) . . ?
O3 C5 C8 105.9(7) . . ?
C7 C5 C6 110.4(8) . . ?
C8 C5 C6 110.5(8) . . ?
C8 C5 C7 110.3(8) . . ?
O4 C9 C10 109.0(6) . . ?
O4 C9 C11 109.7(6) . . ?
O4 C9 C12 105.8(7) . . ?
C10 C9 C11 111.5(7) . . ?
C10 C9 C12 109.8(7) . . ?
C12 C9 C11 110.8(7) . . ?
O22 C21 C22 105.6(7) . . ?
O22 C21 C23 110.6(6) . . ?
O22 C21 C24 107.8(7) . . ?
C23 C21 C22 110.8(9) . . ?
C23 C21 C24 112.4(9) . . ?
C24 C21 C22 109.5(7) . . ?
O23 C25 C26 106.6(6) . . ?
O23 C25 C27 110.5(6) . . ?
O23 C25 C28 107.3(6) . . ?
C26 C25 C27 110.5(7) . . ?
C26 C25 C28 111.3(8) . . ?
C27 C25 C28 110.6(8) . . ?
O24 C29 C30 108.7(6) . . ?
O24 C29 C31 110.9(6) . . ?
O24 C29 C32 103.6(7) . . ?
C30 C29 C31 111.7(8) . . ?
C30 C29 C32 112.6(8) . . ?
C31 C29 C32 109.1(8) . . ?
O42 C41 C42 110.9(6) . . ?
O42 C41 C43 105.3(8) . . ?
O42 C41 C44 108.8(7) . . ?
C43 C41 C42 109.1(8) . . ?
C44 C41 C42 110.8(9) . . ?
C44 C41 C43 111.9(9) . . ?
O43 C45 C47 105.0(11) . . ?
O43 C45 C48 110.6(11) . . ?
O43 C45 C49 108.7(12) . . ?
O43 C45 C50 105.3(11) . . ?
O43 C45 C51 112.8(13) . . ?
C46 C45 O43 109.3(10) . . ?
C46 C45 C47 114.6(12) . . ?
C46 C45 C48 111.7(12) . . ?
C47 C45 C48 105.5(11) . . ?
C50 C45 C49 105.3(12) . . ?
C51 C45 C49 112.1(13) . . ?
C51 C45 C50 112.1(13) . . ?
O44 C52 C53 111.1(7) . . ?
O44 C52 C54 104.7(7) . . ?
O44 C52 C55 108.2(6) . . ?
C53 C52 C54 110.8(7) . . ?
C55 C52 C53 112.0(7) . . ?
C55 C52 C54 109.7(7) . . ?
O121 C141 C142 105.1(7) . . ?
C141 C142 C143 103.5(7) . . ?
C142 C143 C144 103.7(7) . . ?
O121 C144 C143 104.7(8) . . ?
O122 C145 C146 103.6(7) . . ?
O122 C145 C149 105.9(11) . . ?
C145 C146 C147 102.6(10) . . ?
C148 C147 C146 101.0(10) . . ?
O122 C148 C147 105.7(8) . . ?
O122 C148 C150 103.3(13) . . ?
C150 C149 C145 98.7(17) . . ?
C149 C150 C148 105.7(18) . . ?
O61 U2 Cl2 158.76(13) . . ?
O61 U2 O101 98.44(17) . . ?
O61 U2 O123 85.53(18) . . ?
O61 U2 O124 81.20(18) . . ?
O81 U2 Cl2 92.07(12) . . ?
O81 U2 O61 98.97(17) . . ?
O81 U2 O101 104.36(18) . . ?
O81 U2 O123 167.21(18) . . ?
O81 U2 O124 90.02(18) . . ?
O101 U2 Cl2 96.28(13) . . ?
O101 U2 O123 86.67(19) . . ?
O101 U2 O124 165.44(18) . . ?
O123 U2 Cl2 80.13(13) . . ?
O124 U2 Cl2 80.70(13) . . ?
O124 U2 O123 78.78(19) . . ?
O61 Si4 O62 113.5(3) . . ?
O61 Si4 O63 105.0(3) . . ?
O61 Si4 O64 112.9(3) . . ?
O62 Si4 O63 106.3(3) . . ?
O62 Si4 O64 106.6(3) . . ?
O64 Si4 O63 112.4(3) . . ?
O81 Si5 O82 105.5(3) . . ?
O81 Si5 O83 114.4(3) . . ?
O81 Si5 O84 111.6(3) . . ?
O83 Si5 O82 106.6(3) . . ?
O84 Si5 O82 113.0(3) . . ?
O84 Si5 O83 105.7(3) . . ?
O101 Si6 O103 104.4(4) . . ?
O101 Si6 O104 106.5(6) . . ?
O101 Si6 O105 104.0(4) . . ?
O101 Si6 O107 108.3(8) . . ?
O102 Si6 O101 118.5(4) . . ?
O102 Si6 O103 104.5(5) . . ?
O102 Si6 O104 118.3(7) . . ?
O104 Si6 O103 102.5(6) . . ?
O106 Si6 O101 117.7(4) . . ?
O106 Si6 O105 104.7(6) . . ?
O106 Si6 O107 117.8(8) . . ?
O107 Si6 O105 102.0(8) . . ?
Si4 O61 U2 168.6(3) . . ?
C61 O62 Si4 132.5(5) . . ?
C65 O63 Si4 132.2(5) . . ?
C69 O64 Si4 132.3(4) . . ?
Si5 O81 U2 172.0(3) . . ?
C81 O82 Si5 130.2(5) . . ?
C85 O83 Si5 133.0(4) . . ?
C89 O84 Si5 131.9(4) . . ?
Si6 O101 U2 163.5(3) . . ?
C101 O102 Si6 132.4(7) . . ?
C108 O103 Si6 130.9(7) . . ?
C115 O104 Si6 130.4(12) . . ?
C101 O105 Si6 129.6(8) . . ?
C108 O106 Si6 134.6(8) . . ?
C115 O107 Si6 134.2(15) . . ?
C151 O123 U2 122.0(4) . . ?
C151 O123 C154 102.8(12) . . ?
C151 O123 C155 109.0(7) . . ?
C154 O123 U2 120.4(8) . . ?
C155 O123 U2 129.1(7) . . ?
C156 O124 U2 127.2(5) . . ?
C156 O124 C159 108.8(6) . . ?
C159 O124 U2 123.9(4) . . ?
O62 C61 C62 109.3(6) . . ?
O62 C61 C63 107.5(7) . . ?
O62 C61 C64 105.9(7) . . ?
C62 C61 C63 114.6(9) . . ?
C62 C61 C64 110.3(8) . . ?
C64 C61 C63 108.8(7) . . ?
O63 C65 C66 104.8(7) . . ?
O63 C65 C67 111.7(6) . . ?
O63 C65 C68 107.5(7) . . ?
C67 C65 C66 111.7(8) . . ?
C67 C65 C68 110.9(8) . . ?
C68 C65 C66 110.0(9) . . ?
O64 C69 C70 110.4(6) . . ?
O64 C69 C71 106.8(7) . . ?
O64 C69 C72 105.4(6) . . ?
C70 C69 C71 113.3(8) . . ?
C70 C69 C72 110.4(7) . . ?
C72 C69 C71 110.3(8) . . ?
O82 C81 C82 111.0(6) . . ?
O82 C81 C83 109.0(7) . . ?
O82 C81 C84 106.4(7) . . ?
C82 C81 C83 110.1(8) . . ?
C84 C81 C82 108.9(8) . . ?
C84 C81 C83 111.4(9) . . ?
O83 C85 C86 108.7(6) . . ?
O83 C85 C87 105.2(6) . . ?
O83 C85 C88 109.2(5) . . ?
C86 C85 C88 110.4(7) . . ?
C87 C85 C86 112.4(7) . . ?
C87 C85 C88 110.8(7) . . ?
O84 C89 C90 110.7(6) . . ?
O84 C89 C91 107.9(6) . . ?
O84 C89 C92 104.6(6) . . ?
C90 C89 C91 111.7(7) . . ?
C90 C89 C92 111.6(7) . . ?
C91 C89 C92 110.0(7) . . ?
O102 C101 C102 107.6(12) . . ?
O102 C101 C103 102.3(11) . . ?
O102 C101 C104 108.3(11) . . ?
O105 C101 C105 109.0(13) . . ?
O105 C101 C106 112.7(11) . . ?
O105 C101 C107 114.9(13) . . ?
C103 C101 C102 113.3(13) . . ?
C103 C101 C104 114.0(12) . . ?
C104 C101 C102 110.8(12) . . ?
C106 C101 C105 104.6(11) . . ?
C107 C101 C105 107.2(12) . . ?
C107 C101 C106 107.8(13) . . ?
O103 C108 C109 113.2(9) . . ?
O103 C108 C110 111.6(9) . . ?
O103 C108 C111 107.5(8) . . ?
O106 C108 C112 107.3(10) . . ?
O106 C108 C113 107.7(12) . . ?
O106 C108 C114 106.9(12) . . ?
C109 C108 C111 107.2(9) . . ?
C110 C108 C109 108.6(10) . . ?
C110 C108 C111 108.4(9) . . ?
C113 C108 C112 110.0(11) . . ?
C113 C108 C114 114.0(12) . . ?
C114 C108 C112 110.7(12) . . ?
O104 C115 C116 104.8(11) . . ?
O104 C115 C117 115.5(13) . . ?
O104 C115 C118 101.6(11) . . ?
O107 C115 C119 111.5(13) . . ?
O107 C115 C120 109.7(14) . . ?
O107 C115 C121 110.5(13) . . ?
C117 C115 C116 113.2(12) . . ?
C117 C115 C118 113.2(12) . . ?
C118 C115 C116 107.5(11) . . ?
C119 C115 C120 109.1(12) . . ?
C119 C115 C121 111.3(12) . . ?
C121 C115 C120 104.4(11) . . ?
O123 C151 C152 106.0(7) . . ?
C153 C152 C151 105.8(8) . . ?
C152 C153 C154 106.5(11) . . ?
C152 C153 C155 102.2(10) . . ?
C153 C154 O123 101.9(14) . . ?
O123 C155 C153 102.0(10) . . ?
O124 C156 C157 105.7(9) . . ?
O124 C156 C160 114(2) . . ?
C158 C157 C156 105.5(12) . . ?
C157 C158 C159 102.4(13) . . ?
O124 C159 C158 105.8(9) . . ?
O124 C159 C161 98(2) . . ?
C156 C160 C161 94(4) . . ?
C160 C161 C159 120(4) . . ?
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 Cl1 2.6884(16) . ?
U1 O1 2.125(4) . ?
U1 O21 2.130(4) . ?
U1 O41 2.157(4) . ?
U1 O121 2.483(5) . ?
U1 O122 2.486(5) . ?
Si1 O1 1.621(5) . ?
Si1 O2 1.620(5) . ?
Si1 O3 1.630(5) . ?
Si1 O4 1.622(5) . ?
Si2 O21 1.612(5) . ?
Si2 O22 1.619(5) . ?
Si2 O23 1.618(5) . ?
Si2 O24 1.634(5) . ?
Si3 O41 1.589(4) . ?
Si3 O42 1.624(5) . ?
Si3 O43 1.627(5) . ?
Si3 O44 1.615(5) . ?
O2 C1 1.439(8) . ?
O3 C5 1.447(9) . ?
O4 C9 1.458(9) . ?
O22 C21 1.449(9) . ?
O23 C25 1.453(8) . ?
O24 C29 1.450(9) . ?
O42 C41 1.415(9) . ?
O43 C45 1.442(9) . ?
O44 C52 1.449(9) . ?
O121 C141 1.450(9) . ?
O121 C144 1.454(10) . ?
O122 C145 1.457(9) . ?
O122 C148 1.464(8) . ?
C1 C2 1.529(10) . ?
C1 C3 1.490(12) . ?
C1 C4 1.529(12) . ?
C5 C6 1.536(13) . ?
C5 C7 1.533(13) . ?
C5 C8 1.519(12) . ?
C9 C10 1.506(11) . ?
C9 C11 1.515(12) . ?
C9 C12 1.509(11) . ?
C21 C22 1.534(12) . ?
C21 C23 1.492(12) . ?
C21 C24 1.524(11) . ?
C25 C26 1.509(11) . ?
C25 C27 1.512(11) . ?
C25 C28 1.524(12) . ?
C29 C30 1.491(12) . ?
C29 C31 1.517(12) . ?
C29 C32 1.532(13) . ?
C41 C42 1.530(13) . ?
C41 C43 1.522(14) . ?
C41 C44 1.522(14) . ?
C45 C46 1.424(16) . ?
C45 C47 1.511(16) . ?
C45 C48 1.538(16) . ?
C45 C49 1.523(16) . ?
C45 C50 1.511(16) . ?
C45 C51 1.449(17) . ?
C52 C53 1.521(13) . ?
C52 C54 1.550(11) . ?
C52 C55 1.515(12) . ?
C141 C142 1.493(12) . ?
C142 C143 1.494(15) . ?
C143 C144 1.508(12) . ?
C145 C146 1.531(12) . ?
C145 C149 1.543(17) . ?
C146 C147 1.539(16) . ?
C147 C148 1.505(14) . ?
C148 C150 1.530(19) . ?
C149 C150 1.52(2) . ?
U2 Cl2 2.6987(16) . ?
U2 O61 2.140(4) . ?
U2 O81 2.136(4) . ?
U2 O101 2.140(4) . ?
U2 O123 2.511(5) . ?
U2 O124 2.467(5) . ?
Si4 O61 1.607(5) . ?
Si4 O62 1.617(5) . ?
Si4 O63 1.622(5) . ?
Si4 O64 1.618(5) . ?
Si5 O81 1.616(5) . ?
Si5 O82 1.627(5) . ?
Si5 O83 1.623(5) . ?
Si5 O84 1.621(5) . ?
Si6 O101 1.590(5) . ?
Si6 O102 1.581(8) . ?
Si6 O103 1.678(8) . ?
Si6 O104 1.617(11) . ?
Si6 O105 1.693(10) . ?
Si6 O106 1.578(9) . ?
Si6 O107 1.596(13) . ?
O62 C61 1.448(9) . ?
O63 C65 1.440(8) . ?
O64 C69 1.450(9) . ?
O82 C81 1.455(9) . ?
O83 C85 1.443(8) . ?
O84 C89 1.453(8) . ?
O102 C101 1.459(10) . ?
O103 C108 1.389(10) . ?
O104 C115 1.448(14) . ?
O105 C101 1.379(12) . ?
O106 C108 1.449(11) . ?
O107 C115 1.425(15) . ?
O123 C151 1.427(9) . ?
O123 C154 1.51(2) . ?
O123 C155 1.491(13) . ?
O124 C156 1.437(10) . ?
O124 C159 1.461(10) . ?
C61 C62 1.508(12) . ?
C61 C63 1.523(12) . ?
C61 C64 1.516(12) . ?
C65 C66 1.534(13) . ?
C65 C67 1.497(11) . ?
C65 C68 1.534(14) . ?
C69 C70 1.512(12) . ?
C69 C71 1.517(12) . ?
C69 C72 1.512(11) . ?
C81 C82 1.512(12) . ?
C81 C83 1.530(13) . ?
C81 C84 1.499(12) . ?
C85 C86 1.517(11) . ?
C85 C87 1.502(11) . ?
C85 C88 1.522(10) . ?
C89 C90 1.505(11) . ?
C89 C91 1.508(11) . ?
C89 C92 1.529(10) . ?
C101 C102 1.523(16) . ?
C101 C103 1.475(15) . ?
C101 C104 1.491(16) . ?
C101 C105 1.549(15) . ?
C101 C106 1.532(16) . ?
C101 C107 1.490(16) . ?
C108 C109 1.529(14) . ?
C108 C110 1.523(13) . ?
C108 C111 1.533(13) . ?
C108 C112 1.546(15) . ?
C108 C113 1.485(15) . ?
C108 C114 1.495(16) . ?
C115 C116 1.554(15) . ?
C115 C117 1.483(16) . ?
C115 C118 1.539(15) . ?
C115 C119 1.483(15) . ?
C115 C120 1.565(16) . ?
C115 C121 1.528(15) . ?
C151 C152 1.478(12) . ?
C152 C153 1.464(15) . ?
C153 C154 1.50(2) . ?
C153 C155 1.516(18) . ?
C156 C157 1.488(13) . ?
C156 C160 1.46(2) . ?
C157 C158 1.479(19) . ?
C158 C159 1.494(14) . ?
C159 C161 1.50(2) . ?
C160 C161 1.49(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O121 C141 C142 -166.8(6) . . . . ?
U1 O121 C144 C143 -170.6(6) . . . . ?
U1 O122 C145 C146 172.9(8) . . . . ?
U1 O122 C145 C149 -154.7(13) . . . . ?
U1 O122 C148 C147 160.0(9) . . . . ?
U1 O122 C148 C150 179.0(15) . . . . ?
Si1 O2 C1 C2 -41.2(10) . . . . ?
Si1 O2 C1 C3 80.7(8) . . . . ?
Si1 O2 C1 C4 -160.3(7) . . . . ?
Si1 O3 C5 C6 -79.7(9) . . . . ?
Si1 O3 C5 C7 41.8(10) . . . . ?
Si1 O3 C5 C8 161.5(7) . . . . ?
Si1 O4 C9 C10 -81.0(8) . . . . ?
Si1 O4 C9 C11 41.4(9) . . . . ?
Si1 O4 C9 C12 160.9(6) . . . . ?
Si2 O22 C21 C22 159.0(6) . . . . ?
Si2 O22 C21 C23 39.2(10) . . . . ?
Si2 O22 C21 C24 -84.0(8) . . . . ?
Si2 O23 C25 C26 -158.3(6) . . . . ?
Si2 O23 C25 C27 -38.2(9) . . . . ?
Si2 O23 C25 C28 82.4(8) . . . . ?
Si2 O24 C29 C30 89.7(8) . . . . ?
Si2 O24 C29 C31 -33.5(10) . . . . ?
Si2 O24 C29 C32 -150.4(6) . . . . ?
Si3 O42 C41 C42 34.4(11) . . . . ?
Si3 O42 C41 C43 152.3(7) . . . . ?
Si3 O42 C41 C44 -87.6(9) . . . . ?
Si3 O43 C45 C46 96.4(15) . . . . ?
Si3 O43 C45 C47 -140.3(14) . . . . ?
Si3 O43 C45 C48 -26.9(15) . . . . ?
Si3 O43 C45 C49 64.9(15) . . . . ?
Si3 O43 C45 C50 177.3(15) . . . . ?
Si3 O43 C45 C51 -60.1(19) . . . . ?
Si3 O44 C52 C53 -31.2(10) . . . . ?
Si3 O44 C52 C54 -150.9(7) . . . . ?
Si3 O44 C52 C55 92.2(9) . . . . ?
O1 Si1 O2 C1 81.7(7) . . . . ?
O1 Si1 O3 C5 165.8(6) . . . . ?
O1 Si1 O4 C9 46.3(7) . . . . ?
O2 Si1 O3 C5 44.2(7) . . . . ?
O2 Si1 O4 C9 171.2(6) . . . . ?
O3 Si1 O2 C1 -162.0(6) . . . . ?
O3 Si1 O4 C9 -73.3(6) . . . . ?
O4 Si1 O2 C1 -42.3(7) . . . . ?
O4 Si1 O3 C5 -70.9(7) . . . . ?
O21 Si2 O22 C21 -77.5(6) . . . . ?
O21 Si2 O23 C25 -43.8(7) . . . . ?
O21 Si2 O24 C29 -165.3(6) . . . . ?
O22 Si2 O21 U1 -35.0(13) . . . . ?
O22 Si2 O23 C25 -169.3(6) . . . . ?
O22 Si2 O24 C29 -44.4(7) . . . . ?
O23 Si2 O21 U1 -156.7(11) . . . . ?
O23 Si2 O22 C21 46.9(6) . . . . ?
O23 Si2 O24 C29 72.3(7) . . . . ?
O24 Si2 O21 U1 80.5(12) . . . . ?
O24 Si2 O22 C21 167.2(6) . . . . ?
O24 Si2 O23 C25 74.8(6) . . . . ?
O41 Si3 O42 C41 -83.9(7) . . . . ?
O41 Si3 O43 C45 -171.4(7) . . . . ?
O41 Si3 O44 C52 -44.5(8) . . . . ?
O42 Si3 O41 U1 -120.8(14) . . . . ?
O42 Si3 O43 C45 -50.4(8) . . . . ?
O42 Si3 O44 C52 -168.3(7) . . . . ?
O43 Si3 O41 U1 -3.8(15) . . . . ?
O43 Si3 O42 C41 159.4(7) . . . . ?
O43 Si3 O44 C52 76.1(7) . . . . ?
O44 Si3 O41 U1 120.0(14) . . . . ?
O44 Si3 O42 C41 40.1(7) . . . . ?
O44 Si3 O43 C45 64.1(8) . . . . ?
O121 C141 C142 C143 -30.5(10) . . . . ?
O122 C145 C146 C147 33.6(15) . . . . ?
O122 C145 C149 C150 -35(3) . . . . ?
O122 C148 C150 C149 -29(3) . . . . ?
C141 O121 C144 C143 9.5(10) . . . . ?
C141 C142 C143 C144 36.1(11) . . . . ?
C142 C143 C144 O121 -28.2(11) . . . . ?
C144 O121 C141 C142 13.1(10) . . . . ?
C145 O122 C148 C147 -12.8(11) . . . . ?
C145 O122 C148 C150 6.1(17) . . . . ?
C145 C146 C147 C148 -40.7(17) . . . . ?
C145 C149 C150 C148 39(3) . . . . ?
C146 C147 C148 O122 33.0(16) . . . . ?
C148 O122 C145 C146 -13.3(10) . . . . ?
C148 O122 C145 C149 19.0(15) . . . . ?
U2 O123 C151 C152 178.0(7) . . . . ?
U2 O123 C154 C153 -179.5(12) . . . . ?
U2 O123 C155 C153 -155.5(8) . . . . ?
U2 O124 C156 C157 173.2(12) . . . . ?
U2 O124 C156 C160 -155(4) . . . . ?
U2 O124 C159 C158 165.4(16) . . . . ?
U2 O124 C159 C161 165(5) . . . . ?
Si4 O62 C61 C62 -43.5(10) . . . . ?
Si4 O62 C61 C63 81.5(8) . . . . ?
Si4 O62 C61 C64 -162.3(6) . . . . ?
Si4 O63 C65 C66 156.0(8) . . . . ?
Si4 O63 C65 C67 34.9(11) . . . . ?
Si4 O63 C65 C68 -86.9(9) . . . . ?
Si4 O64 C69 C70 36.3(9) . . . . ?
Si4 O64 C69 C71 -87.3(9) . . . . ?
Si4 O64 C69 C72 155.4(6) . . . . ?
Si5 O82 C81 C82 -41.1(10) . . . . ?
Si5 O82 C81 C83 80.3(9) . . . . ?
Si5 O82 C81 C84 -159.4(7) . . . . ?
Si5 O83 C85 C86 -80.2(8) . . . . ?
Si5 O83 C85 C87 159.3(6) . . . . ?
Si5 O83 C85 C88 40.3(9) . . . . ?
Si5 O84 C89 C90 -39.3(9) . . . . ?
Si5 O84 C89 C91 83.2(8) . . . . ?
Si5 O84 C89 C92 -159.7(6) . . . . ?
Si6 O102 C101 C102 -46.9(16) . . . . ?
Si6 O102 C101 C103 -166.4(14) . . . . ?
Si6 O102 C101 C104 72.9(15) . . . . ?
Si6 O103 C108 C109 44.2(13) . . . . ?
Si6 O103 C108 C110 -78.8(12) . . . . ?
Si6 O103 C108 C111 162.4(9) . . . . ?
Si6 O104 C115 C116 97.4(17) . . . . ?
Si6 O104 C115 C117 -28(2) . . . . ?
Si6 O104 C115 C118 -150.8(16) . . . . ?
Si6 O105 C101 C105 -156.5(12) . . . . ?
Si6 O105 C101 C106 -40.8(14) . . . . ?
Si6 O105 C101 C107 83.2(16) . . . . ?
Si6 O106 C108 C112 27.6(15) . . . . ?
Si6 O106 C108 C113 146.0(13) . . . . ?
Si6 O106 C108 C114 -91.2(16) . . . . ?
Si6 O107 C115 C119 153.2(19) . . . . ?
Si6 O107 C115 C120 32(2) . . . . ?
Si6 O107 C115 C121 -82(2) . . . . ?
O61 Si4 O62 C61 80.0(7) . . . . ?
O61 Si4 O63 C65 168.9(7) . . . . ?
O61 Si4 O64 C69 39.3(7) . . . . ?
O62 Si4 O61 U2 39.0(16) . . . . ?
O62 Si4 O63 C65 48.3(8) . . . . ?
O62 Si4 O64 C69 164.6(6) . . . . ?
O63 Si4 O61 U2 -76.7(16) . . . . ?
O63 Si4 O62 C61 -165.1(6) . . . . ?
O63 Si4 O64 C69 -79.3(7) . . . . ?
O64 Si4 O61 U2 160.5(15) . . . . ?
O64 Si4 O62 C61 -44.9(7) . . . . ?
O64 Si4 O63 C65 -68.0(8) . . . . ?
O81 Si5 O82 C81 -167.3(6) . . . . ?
O81 Si5 O83 C85 -83.3(7) . . . . ?
O81 Si5 O84 C89 -46.5(7) . . . . ?
O82 Si5 O83 C85 160.4(6) . . . . ?
O82 Si5 O84 C89 72.3(6) . . . . ?
O83 Si5 O82 C81 -45.2(7) . . . . ?
O83 Si5 O84 C89 -171.5(6) . . . . ?
O84 Si5 O82 C81 70.5(7) . . . . ?
O84 Si5 O83 C85 39.9(7) . . . . ?
O101 Si6 O102 C101 -49.3(11) . . . . ?
O101 Si6 O103 C108 -92.2(9) . . . . ?
O101 Si6 O104 C115 -167.8(13) . . . . ?
O101 Si6 O105 C101 89.1(10) . . . . ?
O101 Si6 O106 C108 55.0(12) . . . . ?
O101 Si6 O107 C115 167.1(17) . . . . ?
O102 Si6 O101 U2 -171.5(10) . . . . ?
O102 Si6 O103 C108 33.0(10) . . . . ?
O102 Si6 O104 C115 55.8(16) . . . . ?
O103 Si6 O101 U2 -55.7(11) . . . . ?
O103 Si6 O102 C101 -165.0(10) . . . . ?
O103 Si6 O104 C115 -58.5(15) . . . . ?
O104 Si6 O101 U2 52.2(12) . . . . ?
O104 Si6 O102 C101 81.9(12) . . . . ?
O104 Si6 O103 C108 156.9(10) . . . . ?
O105 Si6 O101 U2 148.0(10) . . . . ?
O105 Si6 O106 C108 169.9(11) . . . . ?
O105 Si6 O107 C115 58(2) . . . . ?
O106 Si6 O101 U2 -96.8(11) . . . . ?
O106 Si6 O105 C101 -35.0(12) . . . . ?
O106 Si6 O107 C115 -56(2) . . . . ?
O107 Si6 O101 U2 40.0(13) . . . . ?
O107 Si6 O105 C101 -158.3(12) . . . . ?
O107 Si6 O106 C108 -77.7(15) . . . . ?
O123 C151 C152 C153 -23.0(13) . . . . ?
O124 C156 C157 C158 26(2) . . . . ?
O124 C156 C160 C161 -21(7) . . . . ?
O124 C159 C161 C160 2(11) . . . . ?
C151 O123 C154 C153 -40(2) . . . . ?
C151 O123 C155 C153 23.6(18) . . . . ?
C151 C152 C153 C154 -3(2) . . . . ?
C151 C152 C153 C155 37.1(15) . . . . ?
C152 C153 C154 O123 26(3) . . . . ?
C152 C153 C155 O123 -36.6(17) . . . . ?
C154 O123 C151 C152 39.3(17) . . . . ?
C155 O123 C151 C152 -1.1(15) . . . . ?
C156 O124 C159 C158 -15.0(18) . . . . ?
C156 O124 C159 C161 -15(5) . . . . ?
C156 C157 C158 C159 -34(3) . . . . ?
C156 C160 C161 C159 11(11) . . . . ?
C157 C158 C159 O124 30(2) . . . . ?
C159 O124 C156 C157 -6.5(15) . . . . ?
C159 O124 C156 C160 25(4) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.756(4)
2 0.244(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
-1.0001 0.0001 0.9999 -0.0269 -0.0139 0.0036
1.0006 0.0001 -0.0004 0.0221 0.0139 0.0151
1.9997 -0.0005 -2.9992 0.0587 0.0279 -0.0258
-1.9997 0.0005 2.9992 -0.0587 -0.0279 0.0258
1.0001 -0.0001 -0.9999 0.0269 0.0139 -0.0036
0.9996 0.9993 -2.9993 0.0131 0.0579 -0.0469
-0.9996 -0.9993 2.9993 -0.0131 -0.0579 0.0469
-1.0011 -0.9999 0.0009 0.0014 -0.0577 -0.0091
1.0002 1.9992 -2.9998 -0.0103 0.1017 -0.0529
-1.0002 -1.9992 2.9998 0.0103 -0.1017 0.0529
-7.6840 2.3865 -46.6404 0.0010 0.0013 -1.0000
2.7297 -7.9868 46.0880 0.0240 -0.3156 0.9486
16.0711 12.5627 24.9638 -0.0619 0.7721 0.6325
10.9706 2.0963 43.8330 -0.0202 0.2410 0.9703
-16.1275 -16.5427 -8.7769 0.0756 -0.9485 -0.3076
4.4817 9.8629 42.5219 -0.3395 0.4918 0.8018
7.4284 -15.6522 26.7389 0.4019 -0.5853 0.7042
8.1045 -11.6113 36.6432 0.2737 -0.3994 0.8750
-1.3431 -15.9471 -30.5006 0.4934 -0.7160 -0.4939
18.0298 -16.7546 0.0102 0.7916 -0.4849 0.3717
-15.3696 16.7173 23.7769 -0.8476 0.5185 0.1123
-18.0208 16.7867 0.3854 -0.7941 0.4864 -0.3644
-1.5431 6.5207 49.6921 -0.4288 0.2612 0.8648
9.2443 -4.0250 44.6055 0.0819 -0.0514 0.9953
17.0245 -13.8174 19.5764 0.6053 -0.3713 0.7040
-0.5422 -4.6348 -50.1996 0.3409 -0.2074 -0.9169
1.2362 2.8371 -51.8857 0.2127 0.1451 -0.9663
-11.0304 -3.1514 53.6351 -0.4300 -0.2948 0.8534
-31.3885 -2.6483 35.9138 -0.8049 -0.5537 0.2134
30.6326 2.7341 -37.8116 0.7954 0.5471 -0.2607
22.3913 9.3832 20.9546 0.1717 0.7205 0.6718
23.4456 -14.4911 -3.8680 0.8768 -0.3103 0.3673
21.8657 -12.6877 13.0716 0.7172 -0.2543 0.6488
-18.3089 12.9945 36.8719 -0.8886 0.3136 0.3346
-23.1716 14.0239 -2.1857 -0.8304 0.2940 -0.4734
3.9456 -1.5265 -53.2197 0.3815 -0.0087 -0.9243
28.8241 -9.7341 -27.6799 0.9994 -0.0255 -0.0243
27.4942 -9.1487 8.3235 0.7813 -0.0207 0.6238
-14.9431 5.1934 51.8034 -0.7035 0.0171 0.7104
-22.1704 7.5805 45.0899 -0.8865 0.0221 0.4622
-29.9355 10.0342 9.5724 -0.9430 0.0245 -0.3320
-0.1490 19.9520 0.5375 -0.4749 0.8730 -0.1115
-2.9785 18.6408 -16.5592 -0.4234 0.7774 -0.4652
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 -0.016 0.473 0.000 191.8 37.0 '1 THF'
2 -0.042 0.350 0.827 8.9 0.0 ?
3 -0.016 0.527 0.500 191.8 37.1 '1 THF'
4 -0.042 0.650 0.327 8.9 0.0 ?
5 0.288 0.347 0.746 163.5 41.4 '1 THF'
6 0.288 0.653 0.246 163.5 41.8 '1 THF'
7 0.269 0.383 0.923 8.2 0.0 ?
8 0.269 0.617 0.423 8.2 0.0 ?
9 0.484 -0.027 0.000 191.8 37.0 '1 THF'
10 0.484 0.027 0.500 191.8 37.1 '1 THF'
11 0.458 0.150 0.327 8.9 0.0 ?
12 0.458 0.850 0.827 8.9 0.0 ?
13 0.788 0.153 0.246 163.5 41.8 '1 THF'
14 0.788 0.847 0.746 163.5 41.4 '1 THF'
15 0.769 0.117 0.423 8.2 0.0 ?
16 0.769 0.883 0.923 8.2 0.0 ?
