#------------------------------------------------------------------------------
#$Date: 2022-08-06 14:40:09 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/72/1567202.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_1567202
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 K3 N5 O16 Si8 U2, C7 H8'
_chemical_formula_sum            'C67 H152 K3 N5 O16 Si8 U2'
_chemical_formula_weight         2102.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-03-24
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-05-24 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.7630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5895(2)
_cell_length_b                   26.3839(4)
_cell_length_c                   21.3250(3)
_cell_measurement_reflns_used    24436
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.3950
_cell_measurement_theta_min      3.9500
_cell_volume                     9753.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00 -46.00   1.00    7.00    --  -40.91 100.00  55.00   35
  2  ω    -40.00 -14.00   1.00    7.00    --  -40.91 100.00  55.00   26
  3  ω    104.00 167.00   1.00   28.00    --  105.15 100.00  55.00   63
  4  ω     60.00 107.00   1.00   28.00    --  105.15-100.00 -50.00   47
  5  ω   -110.00 -83.00   1.00    7.00    --  -40.91 -57.00-120.00   27
  6  ω    -65.00 -13.00   1.00    7.00    --  -40.91 -57.00-120.00   52
  7  ω   -113.00 -43.00   1.00    7.00    --  -40.91 -57.00 120.00   70
  8  ω    -60.00  33.00   1.00    7.00    --  -40.91  38.00 -90.00   93
  9  ω    -81.00 -24.00   1.00    7.00    --  -40.91 125.00 150.00   57
 10  ω    -32.00  64.00   1.00    7.00    --   40.91 -38.00 -30.00   96
 11  ω     29.00  59.00   1.00    7.00    --   40.91-100.00 -50.00   30
 12  ω     30.00  73.00   1.00    7.00    --   40.91-125.00-180.00   43
 13  ω     66.00 109.00   1.00   28.00    --  105.15-111.00-120.00   43
 14  ω     68.00 109.00   1.00   28.00    --  105.15-111.00 150.00   41
 15  ω    106.00 169.00   1.00   28.00    --  105.15 111.00   0.00   63
 16  ω     80.00 107.00   1.00   28.00    --  105.15  45.00 150.00   27
 17  ω     86.00 178.00   1.00   28.00    --  105.15  45.00 120.00   92
 18  ω    142.00 174.00   1.00   28.00    --  105.15 111.00  30.00   32
 19  ω     33.00 130.00   1.00   28.00    --  105.15 -45.00 -30.00   97
 20  ω    104.00 175.00   1.00   28.00    --  105.15 111.00 -60.00   71
 21  ω    126.00 161.00   1.00   28.00    --  105.15 111.00  90.00   35
 22  ω     38.00 106.00   1.00   28.00    --  105.15 -94.00   0.00   68
 23  ω     67.00  97.00   1.00   28.00    --  105.15-111.00  90.00   30
 24  ω    109.00 165.00   1.00   28.00    --  105.15  77.00  30.00   56
 25  ω    147.00 174.00   1.00   28.00    --  105.15  45.00 150.00   27
 26  ω     83.00 173.00   1.00   28.00    --  105.15  45.00-180.00   90
 27  ω     33.00  72.00   1.00   28.00    --  105.15 -61.00  90.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0271742000
_diffrn_orient_matrix_UB_12      0.0553865000
_diffrn_orient_matrix_UB_13      -0.0025113000
_diffrn_orient_matrix_UB_21      0.0134954000
_diffrn_orient_matrix_UB_22      0.0024321000
_diffrn_orient_matrix_UB_23      0.0732124000
_diffrn_orient_matrix_UB_31      0.0834963000
_diffrn_orient_matrix_UB_32      -0.0184232000
_diffrn_orient_matrix_UB_33      0.0021669000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27008
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.829
_diffrn_reflns_theta_min         3.017
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.804
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.199
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       plate
_exptl_crystal_F_000             4280
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.084
_refine_diff_density_max         7.103
_refine_diff_density_min         -5.766
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         27008
_refine_ls_number_restraints     1245
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.1007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1397P)²+158.2848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2701
_refine_ls_wR_factor_ref         0.2894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18989
_reflns_number_total             27008
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 179.9678° 
around [0.71 -0.02 0.71] (reciprocal) or [0.81 -0.01 0.59] (direct)
;
_cod_data_source_file            d2sc02997a2.cif
_cod_data_source_block           mk-486
_cod_depositor_comments
'Adding full bibliography for 1567201--1567212.cif.'
_cod_database_code               1567202
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C67 H142 N5 O16 Si8 K3 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   0.437
_shelx_estimated_absorpt_t_min   0.207
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8912(19)
 0.1088(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C23-C21 = C22-C21 = C24-C21
 1.54 with sigma of 0.02
 O22-C21
 1.43 with sigma of 0.02
 C8-C5 \\sim C11-C5 \\sim C7-C5 \\sim C10-C5 \\sim C6-C5 \\sim C9-C5
 with sigma of 0.02
 C11-C10 \\sim C10-C9 \\sim C9-C11
 with sigma of 0.02
 C8-C7 \\sim C7-C6 \\sim C6-C8
 with sigma of 0.02
 C23-C24 \\sim C24-C22 \\sim C22-C23
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(K2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(K1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C94(H94), C95(H95), C96(H96), C97(H97), C98(H98)
7.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C),
 C72(H72A,H72B,H72C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C83(H83A,H83B,
 H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C),
 C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C99(H99A,H99B,H99C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.021
_oxdiff_exptl_absorpt_empirical_full_min 0.344
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.30438(3) 0.31175(2) 0.68333(2) 0.04716(17) Uani 1 1 d . . . . .
U2 U 0.20192(3) 0.30444(2) 0.80692(3) 0.04851(17) Uani 1 1 d . . . . .
K1 K 0.4200(3) 0.3229(3) 0.8610(3) 0.1053(17) Uani 1 1 d . U . . .
K2 K 0.0952(3) 0.3661(3) 0.6308(3) 0.1094(19) Uani 1 1 d . U . . .
K3 K 0.2162(3) 0.43511(18) 0.8167(2) 0.0831(12) Uani 1 1 d . . . . .
Si1 Si 0.2242(3) 0.37426(17) 0.5256(2) 0.0481(9) Uani 1 1 d . . . . .
Si2 Si 0.4906(3) 0.38411(18) 0.7314(2) 0.0514(9) Uani 1 1 d . . . . .
Si3 Si 0.2891(3) 0.37406(18) 0.9605(2) 0.0569(10) Uani 1 1 d . . . . .
Si4 Si 0.0228(3) 0.38683(19) 0.7732(3) 0.0592(10) Uani 1 1 d . . . . .
Si5 Si 0.2637(4) 0.19550(19) 0.6055(2) 0.0637(12) Uani 1 1 d . . . . .
Si6 Si 0.4291(4) 0.2083(3) 0.6676(3) 0.0801(17) Uani 1 1 d . . . . .
Si7 Si 0.2430(4) 0.18542(19) 0.8820(3) 0.0668(13) Uani 1 1 d . . . . .
Si8 Si 0.0833(3) 0.1983(2) 0.8077(4) 0.0857(19) Uani 1 1 d . . . . .
O1 O 0.2545(7) 0.3556(4) 0.5957(5) 0.054(2) Uani 1 1 d . . . . .
O2 O 0.2481(7) 0.3365(5) 0.4714(6) 0.059(2) Uani 1 1 d . . . . .
O3 O 0.2517(9) 0.4296(5) 0.5070(8) 0.077(3) Uani 1 1 d . . . . .
O4 O 0.1294(7) 0.3722(5) 0.5156(6) 0.060(2) Uani 1 1 d . . . . .
O21 O 0.4121(7) 0.3556(6) 0.7111(7) 0.075(3) Uani 1 1 d . . . . .
O22 O 0.4850(11) 0.4409(6) 0.7542(10) 0.106(4) Uani 1 1 d D . . . .
O23 O 0.5344(8) 0.3515(6) 0.7926(7) 0.081(3) Uani 1 1 d . . . . .
O24 O 0.5437(10) 0.3868(8) 0.6801(9) 0.104(4) Uani 1 1 d . . . . .
O41 O 0.2634(7) 0.3502(4) 0.8913(6) 0.0548(18) Uani 1 1 d . . . . .
O42 O 0.3832(7) 0.3729(5) 0.9755(6) 0.067(2) Uani 1 1 d . . . . .
O43 O 0.2612(7) 0.3443(5) 1.0174(6) 0.068(3) Uani 1 1 d . . . . .
O44 O 0.2610(10) 0.4332(5) 0.9511(9) 0.091(3) Uani 1 1 d . . . . .
O61 O 0.0933(7) 0.3511(4) 0.8055(6) 0.059(2) Uani 1 1 d . . . . .
O62 O -0.0212(8) 0.3662(7) 0.7078(7) 0.083(3) Uani 1 1 d . . . . .
O63 O -0.0384(8) 0.4009(6) 0.8175(7) 0.077(3) Uani 1 1 d . . . . .
O64 O 0.0684(9) 0.4404(6) 0.7582(9) 0.090(3) Uani 1 1 d . . . . .
N1 N 0.3095(8) 0.2875(7) 0.7778(7) 0.063(2) Uani 1 1 d . . . . .
N2 N 0.2193(9) 0.3605(6) 0.7269(7) 0.065(2) Uani 1 1 d . . . . .
N3 N 0.1827(8) 0.3094(6) 0.7035(7) 0.063(2) Uani 1 1 d . . . . .
N4 N 0.3351(9) 0.2303(6) 0.6449(7) 0.066(3) Uani 1 1 d . . . . .
N5 N 0.1750(8) 0.2218(5) 0.8372(8) 0.058(2) Uani 1 1 d . . . . .
C1 C 0.3191(11) 0.3261(8) 0.4492(9) 0.062(3) Uani 1 1 d . . . . .
C2 C 0.3799(12) 0.3119(10) 0.5047(10) 0.082(5) Uani 1 1 d . . . . .
H2A H 0.356656 0.291418 0.534823 0.123 Uiso 1 1 calc R U . . .
H2B H 0.402250 0.342704 0.525973 0.123 Uiso 1 1 calc R U . . .
H2C H 0.420498 0.292274 0.489554 0.123 Uiso 1 1 calc R U . . .
C3 C 0.3008(13) 0.2803(9) 0.4054(11) 0.083(5) Uani 1 1 d . . . . .
H3A H 0.348971 0.265673 0.396304 0.125 Uiso 1 1 calc R U . . .
H3B H 0.268647 0.291047 0.365504 0.125 Uiso 1 1 calc R U . . .
H3C H 0.273063 0.254878 0.426257 0.125 Uiso 1 1 calc R U . . .
C4 C 0.3456(12) 0.3712(8) 0.4134(11) 0.077(5) Uani 1 1 d . . . . .
H4A H 0.344418 0.402041 0.438896 0.116 Uiso 1 1 calc R U . . .
H4B H 0.310978 0.375274 0.372606 0.116 Uiso 1 1 calc R U . . .
H4C H 0.398250 0.365229 0.405896 0.116 Uiso 1 1 calc R U . . .
C5 C 0.2447(11) 0.4792(8) 0.5288(10) 0.083(4) Uani 1 1 d D U . . .
C6 C 0.301(2) 0.5112(16) 0.499(2) 0.102(8) Uani 0.51(2) 1 d D U P A 1
H6A H 0.288152 0.509148 0.452909 0.153 Uiso 0.51(2) 1 calc R U P A 1
H6B H 0.353534 0.498532 0.513382 0.153 Uiso 0.51(2) 1 calc R U P A 1
H6C H 0.297754 0.546504 0.512859 0.153 Uiso 0.51(2) 1 calc R U P A 1
C7 C 0.1618(18) 0.5012(17) 0.515(2) 0.092(7) Uani 0.51(2) 1 d D U P A 1
H7A H 0.162549 0.536628 0.528629 0.139 Uiso 0.51(2) 1 calc R U P A 1
H7B H 0.128072 0.481477 0.537603 0.139 Uiso 0.51(2) 1 calc R U P A 1
H7C H 0.142314 0.499427 0.468853 0.139 Uiso 0.51(2) 1 calc R U P A 1
C8 C 0.270(2) 0.4738(19) 0.6019(14) 0.101(8) Uani 0.51(2) 1 d D U P A 1
H8A H 0.315075 0.451483 0.610742 0.151 Uiso 0.51(2) 1 calc R U P A 1
H8B H 0.227584 0.459278 0.620429 0.151 Uiso 0.51(2) 1 calc R U P A 1
H8C H 0.283294 0.507249 0.620580 0.151 Uiso 0.51(2) 1 calc R U P A 1
C9 C 0.3259(19) 0.4983(19) 0.557(2) 0.098(8) Uani 0.49(2) 1 d D U P A 2
H9A H 0.361524 0.490914 0.527811 0.146 Uiso 0.49(2) 1 calc R U P A 2
H9B H 0.343570 0.481127 0.597909 0.146 Uiso 0.49(2) 1 calc R U P A 2
H9C H 0.324196 0.534938 0.564355 0.146 Uiso 0.49(2) 1 calc R U P A 2
C10 C 0.213(2) 0.5096(16) 0.4683(18) 0.093(7) Uani 0.49(2) 1 d D U P A 2
H10A H 0.252109 0.533379 0.458840 0.139 Uiso 0.49(2) 1 calc R U P A 2
H10B H 0.166874 0.528561 0.475126 0.139 Uiso 0.49(2) 1 calc R U P A 2
H10C H 0.198779 0.486299 0.432418 0.139 Uiso 0.49(2) 1 calc R U P A 2
C11 C 0.190(2) 0.4820(19) 0.5775(18) 0.097(8) Uani 0.49(2) 1 d D U P A 2
H11A H 0.214923 0.466127 0.617312 0.146 Uiso 0.49(2) 1 calc R U P A 2
H11B H 0.142289 0.464070 0.560901 0.146 Uiso 0.49(2) 1 calc R U P A 2
H11C H 0.178818 0.517538 0.585347 0.146 Uiso 0.49(2) 1 calc R U P A 2
C12 C 0.0715(11) 0.3673(9) 0.4600(10) 0.070(3) Uani 1 1 d . . . . .
C13 C 0.0976(12) 0.3898(10) 0.4008(10) 0.081(5) Uani 1 1 d . . . . .
H13A H 0.135320 0.367099 0.386458 0.122 Uiso 1 1 calc R U . . .
H13B H 0.121304 0.423005 0.411285 0.122 Uiso 1 1 calc R U . . .
H13C H 0.052886 0.393613 0.366842 0.122 Uiso 1 1 calc R U . . .
C14 C 0.0574(16) 0.3100(9) 0.4474(13) 0.094(6) Uani 1 1 d . . . . .
H14A H 0.011302 0.305326 0.414997 0.141 Uiso 1 1 calc R U . . .
H14B H 0.049877 0.293201 0.486902 0.141 Uiso 1 1 calc R U . . .
H14C H 0.102118 0.295102 0.432379 0.141 Uiso 1 1 calc R U . . .
C15 C 0.0018(12) 0.3937(10) 0.4731(11) 0.085(5) Uani 1 1 d . . . . .
H15A H -0.018367 0.376028 0.507209 0.128 Uiso 1 1 calc R U . . .
H15B H -0.037444 0.393901 0.434524 0.128 Uiso 1 1 calc R U . . .
H15C H 0.015018 0.428634 0.486206 0.128 Uiso 1 1 calc R U . . .
C21 C 0.4419(13) 0.4729(8) 0.7881(10) 0.102(5) Uani 1 1 d D . . . .
C22 C 0.3727(15) 0.4888(11) 0.7389(13) 0.124(8) Uani 1 1 d D . . . .
H22A H 0.345230 0.458537 0.720525 0.185 Uiso 1 1 calc R U . . .
H22B H 0.390541 0.508382 0.705137 0.185 Uiso 1 1 calc R U . . .
H22C H 0.337878 0.509686 0.759388 0.185 Uiso 1 1 calc R U . . .
C23 C 0.4152(19) 0.4371(11) 0.8395(14) 0.147(9) Uani 1 1 d D U . . .
H23A H 0.459370 0.429306 0.872659 0.220 Uiso 1 1 calc R U . . .
H23B H 0.394372 0.405567 0.819099 0.220 Uiso 1 1 calc R U . . .
H23C H 0.375167 0.454107 0.858620 0.220 Uiso 1 1 calc R U . . .
C24 C 0.4902(19) 0.5154(10) 0.8179(16) 0.161(11) Uani 1 1 d D . . . .
H24A H 0.535304 0.519288 0.796920 0.242 Uiso 1 1 calc R U . . .
H24B H 0.507314 0.508211 0.863193 0.242 Uiso 1 1 calc R U . . .
H24C H 0.459969 0.546786 0.813294 0.242 Uiso 1 1 calc R U . . .
C25 C 0.6116(13) 0.3435(11) 0.8189(12) 0.087(4) Uani 1 1 d . . . . .
C26 C 0.6113(16) 0.3120(12) 0.8767(14) 0.114(7) Uani 1 1 d . . . . .
H26A H 0.561501 0.315607 0.891021 0.171 Uiso 1 1 calc R U . . .
H26B H 0.652690 0.323333 0.910532 0.171 Uiso 1 1 calc R U . . .
H26C H 0.619563 0.276397 0.866727 0.171 Uiso 1 1 calc R U . . .
C27 C 0.6495(18) 0.3945(13) 0.8387(17) 0.133(9) Uani 1 1 d . . . . .
H27A H 0.667385 0.410106 0.802178 0.200 Uiso 1 1 calc R U . . .
H27B H 0.693469 0.389213 0.873012 0.200 Uiso 1 1 calc R U . . .
H27C H 0.611834 0.416822 0.853768 0.200 Uiso 1 1 calc R U . . .
C28 C 0.6559(17) 0.3122(12) 0.7780(16) 0.118(7) Uani 1 1 d . . . . .
H28A H 0.634893 0.277723 0.773984 0.176 Uiso 1 1 calc R U . . .
H28B H 0.710437 0.310918 0.797740 0.176 Uiso 1 1 calc R U . . .
H28C H 0.651251 0.327601 0.735693 0.176 Uiso 1 1 calc R U . . .
C29 C 0.5604(16) 0.4122(11) 0.6263(12) 0.094(5) Uani 1 1 d . . . . .
C30 C 0.4895(19) 0.4392(12) 0.5913(17) 0.127(8) Uani 1 1 d . . . . .
H30A H 0.449838 0.440504 0.618455 0.190 Uiso 1 1 calc R U . . .
H30B H 0.469409 0.420724 0.552056 0.190 Uiso 1 1 calc R U . . .
H30C H 0.503317 0.473744 0.580651 0.190 Uiso 1 1 calc R U . . .
C31 C 0.594(2) 0.3760(14) 0.5843(16) 0.150(10) Uani 1 1 d . . . . .
H31A H 0.648806 0.371257 0.600647 0.225 Uiso 1 1 calc R U . . .
H31B H 0.587222 0.389709 0.540999 0.225 Uiso 1 1 calc R U . . .
H31C H 0.567098 0.343369 0.583760 0.225 Uiso 1 1 calc R U . . .
C32 C 0.622(2) 0.4503(14) 0.6516(17) 0.151(10) Uani 1 1 d . . . . .
H32A H 0.603041 0.472593 0.682299 0.227 Uiso 1 1 calc R U . . .
H32B H 0.634862 0.470574 0.616348 0.227 Uiso 1 1 calc R U . . .
H32C H 0.668239 0.432416 0.672657 0.227 Uiso 1 1 calc R U . . .
C41 C 0.4403(11) 0.3610(8) 1.0287(9) 0.064(3) Uani 1 1 d . . . . .
C42 C 0.4532(14) 0.3029(8) 1.0342(10) 0.077(4) Uani 1 1 d . . . . .
H42A H 0.469814 0.290303 0.995435 0.115 Uiso 1 1 calc R U . . .
H42B H 0.404918 0.286276 1.039500 0.115 Uiso 1 1 calc R U . . .
H42C H 0.493045 0.295538 1.071025 0.115 Uiso 1 1 calc R U . . .
C43 C 0.5128(12) 0.3882(9) 1.0190(10) 0.078(4) Uani 1 1 d . . . . .
H43A H 0.553249 0.382638 1.055989 0.117 Uiso 1 1 calc R U . . .
H43B H 0.502336 0.424588 1.013865 0.117 Uiso 1 1 calc R U . . .
H43C H 0.530008 0.375056 0.980719 0.117 Uiso 1 1 calc R U . . .
C44 C 0.4177(13) 0.3774(9) 1.0923(9) 0.078(5) Uani 1 1 d . . . . .
H44A H 0.377890 0.354451 1.102938 0.117 Uiso 1 1 calc R U . . .
H44B H 0.397591 0.412064 1.088534 0.117 Uiso 1 1 calc R U . . .
H44C H 0.463149 0.375941 1.125888 0.117 Uiso 1 1 calc R U . . .
C45 C 0.1945(11) 0.3198(8) 1.0338(10) 0.068(3) Uani 1 1 d . . . . .
C46 C 0.2244(14) 0.2739(9) 1.0739(12) 0.088(5) Uani 1 1 d . . . . .
H46A H 0.185478 0.246913 1.067580 0.131 Uiso 1 1 calc R U . . .
H46B H 0.234742 0.283497 1.118961 0.131 Uiso 1 1 calc R U . . .
H46C H 0.272035 0.261683 1.061056 0.131 Uiso 1 1 calc R U . . .
C47 C 0.1440(13) 0.3011(8) 0.9719(11) 0.078(5) Uani 1 1 d . . . . .
H47A H 0.171508 0.274499 0.952680 0.117 Uiso 1 1 calc R U . . .
H47B H 0.133025 0.329470 0.942046 0.117 Uiso 1 1 calc R U . . .
H47C H 0.095480 0.287449 0.981487 0.117 Uiso 1 1 calc R U . . .
C48 C 0.1545(13) 0.3570(8) 1.0681(11) 0.077(4) Uani 1 1 d . . . . .
H48A H 0.098600 0.352274 1.056446 0.115 Uiso 1 1 calc R U . . .
H48B H 0.168242 0.391330 1.056595 0.115 Uiso 1 1 calc R U . . .
H48C H 0.169961 0.352083 1.114037 0.115 Uiso 1 1 calc R U . . .
C49 C 0.2696(15) 0.4797(7) 0.9833(13) 0.085(4) Uani 1 1 d . . . . .
C50 C 0.2149(18) 0.5154(9) 0.9487(15) 0.111(6) Uani 1 1 d . . . . .
H50A H 0.230766 0.523985 0.908121 0.167 Uiso 1 1 calc R U . . .
H50B H 0.213715 0.546305 0.974125 0.167 Uiso 1 1 calc R U . . .
H50C H 0.163411 0.500136 0.940692 0.167 Uiso 1 1 calc R U . . .
C51 C 0.2513(18) 0.4718(10) 1.0482(14) 0.111(7) Uani 1 1 d . . . . .
H51A H 0.250161 0.504647 1.069583 0.167 Uiso 1 1 calc R U . . .
H51B H 0.290796 0.450218 1.072868 0.167 Uiso 1 1 calc R U . . .
H51C H 0.200748 0.455433 1.045041 0.167 Uiso 1 1 calc R U . . .
C52 C 0.3494(16) 0.4981(10) 0.9884(15) 0.107(6) Uani 1 1 d . . . . .
H52A H 0.361772 0.503002 0.945730 0.161 Uiso 1 1 calc R U . . .
H52B H 0.384842 0.473106 1.011502 0.161 Uiso 1 1 calc R U . . .
H52C H 0.354760 0.530351 1.011490 0.161 Uiso 1 1 calc R U . . .
C61 C -0.0966(13) 0.3470(12) 0.6839(12) 0.092(4) Uani 1 1 d . . . . .
C62 C -0.0931(17) 0.3261(13) 0.6241(14) 0.117(7) Uani 1 1 d . . . . .
H62A H -0.039025 0.322100 0.619186 0.175 Uiso 1 1 calc R U . . .
H62B H -0.119282 0.348667 0.590778 0.175 Uiso 1 1 calc R U . . .
H62C H -0.118511 0.292916 0.620443 0.175 Uiso 1 1 calc R U . . .
C63 C -0.1539(15) 0.3927(13) 0.6801(16) 0.122(8) Uani 1 1 d . . . . .
H63A H -0.136194 0.420063 0.655006 0.183 Uiso 1 1 calc R U . . .
H63B H -0.155999 0.405070 0.723148 0.183 Uiso 1 1 calc R U . . .
H63C H -0.205492 0.381743 0.659832 0.183 Uiso 1 1 calc R U . . .
C64 C -0.1235(18) 0.3089(12) 0.7266(16) 0.116(7) Uani 1 1 d . . . . .
H64A H -0.179940 0.306866 0.717564 0.174 Uiso 1 1 calc R U . . .
H64B H -0.106784 0.319056 0.771016 0.174 Uiso 1 1 calc R U . . .
H64C H -0.101529 0.275704 0.719439 0.174 Uiso 1 1 calc R U . . .
C65 C -0.0439(14) 0.4067(9) 0.8836(12) 0.081(4) Uani 1 1 d . . . . .
C66 C -0.1146(17) 0.4380(11) 0.8869(15) 0.119(7) Uani 1 1 d . . . . .
H66A H -0.115377 0.467477 0.858894 0.178 Uiso 1 1 calc R U . . .
H66B H -0.113564 0.449460 0.930790 0.178 Uiso 1 1 calc R U . . .
H66C H -0.160833 0.417431 0.873335 0.178 Uiso 1 1 calc R U . . .
C67 C 0.0268(18) 0.4335(10) 0.9178(15) 0.104(6) Uani 1 1 d . . . . .
H67A H 0.072982 0.418495 0.905268 0.157 Uiso 1 1 calc R U . . .
H67B H 0.029447 0.429796 0.963861 0.157 Uiso 1 1 calc R U . . .
H67C H 0.024057 0.469511 0.906556 0.157 Uiso 1 1 calc R U . . .
C68 C -0.0544(17) 0.3538(10) 0.9093(15) 0.109(7) Uani 1 1 d . . . . .
H68A H -0.109539 0.346356 0.905580 0.163 Uiso 1 1 calc R U . . .
H68B H -0.030016 0.352148 0.954141 0.163 Uiso 1 1 calc R U . . .
H68C H -0.030297 0.328903 0.884787 0.163 Uiso 1 1 calc R U . . .
C69 C 0.0500(16) 0.4874(9) 0.7283(14) 0.097(5) Uani 1 1 d . . . . .
C70 C 0.030(2) 0.4845(12) 0.6597(15) 0.127(8) Uani 1 1 d . . . . .
H70A H 0.074665 0.471284 0.642327 0.191 Uiso 1 1 calc R U . . .
H70B H 0.017460 0.518449 0.642340 0.191 Uiso 1 1 calc R U . . .
H70C H -0.013846 0.461953 0.647884 0.191 Uiso 1 1 calc R U . . .
C71 C -0.023(2) 0.5120(12) 0.7563(18) 0.146(10) Uani 1 1 d . . . . .
H71A H -0.069211 0.491589 0.742296 0.220 Uiso 1 1 calc R U . . .
H71B H -0.031731 0.546735 0.740581 0.220 Uiso 1 1 calc R U . . .
H71C H -0.011310 0.512290 0.802935 0.220 Uiso 1 1 calc R U . . .
C72 C 0.115(2) 0.5249(11) 0.7494(18) 0.141(9) Uani 1 1 d . . . . .
H72A H 0.123311 0.528519 0.795831 0.212 Uiso 1 1 calc R U . . .
H72B H 0.102037 0.557876 0.729504 0.212 Uiso 1 1 calc R U . . .
H72C H 0.162878 0.512270 0.736611 0.212 Uiso 1 1 calc R U . . .
C81 C 0.1793(13) 0.2349(8) 0.5759(12) 0.083(5) Uani 1 1 d . . . . .
H81A H 0.151988 0.243026 0.611064 0.124 Uiso 1 1 calc R U . . .
H81B H 0.144635 0.216472 0.542830 0.124 Uiso 1 1 calc R U . . .
H81C H 0.196128 0.266401 0.558010 0.124 Uiso 1 1 calc R U . . .
C82 C 0.2327(13) 0.1437(8) 0.6553(10) 0.074(4) Uani 1 1 d . . . . .
H82A H 0.277732 0.123493 0.673790 0.111 Uiso 1 1 calc R U . . .
H82B H 0.195087 0.121988 0.628840 0.111 Uiso 1 1 calc R U . . .
H82C H 0.209174 0.158557 0.689577 0.111 Uiso 1 1 calc R U . . .
C83 C 0.2884(18) 0.1626(8) 0.5311(11) 0.094(7) Uani 1 1 d . . . . .
H83A H 0.289360 0.187784 0.497407 0.141 Uiso 1 1 calc R U . . .
H83B H 0.249224 0.136882 0.516311 0.141 Uiso 1 1 calc R U . . .
H83C H 0.339063 0.146416 0.541505 0.141 Uiso 1 1 calc R U . . .
C84 C 0.4462(18) 0.1421(11) 0.6534(18) 0.130(9) Uani 1 1 d . . . . .
H84A H 0.421602 0.121192 0.682268 0.195 Uiso 1 1 calc R U . . .
H84B H 0.501871 0.135508 0.660930 0.195 Uiso 1 1 calc R U . . .
H84C H 0.424495 0.133568 0.609244 0.195 Uiso 1 1 calc R U . . .
C85 C 0.5044(14) 0.2440(10) 0.6307(13) 0.099(6) Uani 1 1 d . . . . .
H85A H 0.500840 0.233950 0.586074 0.148 Uiso 1 1 calc R U . . .
H85B H 0.555933 0.236037 0.653941 0.148 Uiso 1 1 calc R U . . .
H85C H 0.495121 0.280565 0.633064 0.148 Uiso 1 1 calc R U . . .
C86 C 0.4615(13) 0.2197(13) 0.7574(12) 0.103(7) Uani 1 1 d . . . . .
H86A H 0.447834 0.254302 0.768053 0.155 Uiso 1 1 calc R U . . .
H86B H 0.517484 0.215232 0.768327 0.155 Uiso 1 1 calc R U . . .
H86C H 0.435646 0.195439 0.781509 0.155 Uiso 1 1 calc R U . . .
C87 C 0.2801(13) 0.1303(7) 0.8386(10) 0.073(5) Uani 1 1 d . . . . .
H87A H 0.237818 0.106417 0.824866 0.110 Uiso 1 1 calc R U . . .
H87B H 0.321448 0.112997 0.867287 0.110 Uiso 1 1 calc R U . . .
H87C H 0.300011 0.142926 0.801385 0.110 Uiso 1 1 calc R U . . .
C88 C 0.3263(12) 0.2223(8) 0.9173(11) 0.076(5) Uani 1 1 d . . . . .
H88A H 0.360554 0.227201 0.886064 0.114 Uiso 1 1 calc R U . . .
H88B H 0.354117 0.204352 0.954483 0.114 Uiso 1 1 calc R U . . .
H88C H 0.309256 0.255419 0.930601 0.114 Uiso 1 1 calc R U . . .
C89 C 0.2051(17) 0.1574(9) 0.9543(13) 0.102(7) Uani 1 1 d . . . . .
H89A H 0.175578 0.183249 0.972751 0.153 Uiso 1 1 calc R U . . .
H89B H 0.248707 0.146319 0.986189 0.153 Uiso 1 1 calc R U . . .
H89C H 0.171681 0.128309 0.940561 0.153 Uiso 1 1 calc R U . . .
C90 C 0.0482(13) 0.2258(12) 0.7223(13) 0.101(6) Uani 1 1 d . . . . .
H90A H 0.063470 0.261461 0.721165 0.151 Uiso 1 1 calc R U . . .
H90B H -0.008107 0.223155 0.711722 0.151 Uiso 1 1 calc R U . . .
H90C H 0.071672 0.206521 0.691217 0.151 Uiso 1 1 calc R U . . .
C91 C 0.0732(19) 0.1290(10) 0.7923(19) 0.135(10) Uani 1 1 d . . . . .
H91A H 0.117629 0.116765 0.774482 0.203 Uiso 1 1 calc R U . . .
H91B H 0.025724 0.122499 0.762003 0.203 Uiso 1 1 calc R U . . .
H91C H 0.070856 0.111205 0.832273 0.203 Uiso 1 1 calc R U . . .
C92 C 0.0094(12) 0.2239(10) 0.8524(13) 0.090(6) Uani 1 1 d . . . . .
H92A H 0.018965 0.210648 0.895954 0.134 Uiso 1 1 calc R U . . .
H92B H -0.042069 0.213490 0.831222 0.134 Uiso 1 1 calc R U . . .
H92C H 0.012515 0.260961 0.853467 0.134 Uiso 1 1 calc R U . . .
C93 C 0.2506(19) 0.4185(16) 0.2386(15) 0.119(8) Uani 1 1 d . . . . .
C94 C 0.318(2) 0.3916(13) 0.2318(13) 0.112(7) Uani 1 1 d . . . . .
H94 H 0.362671 0.409764 0.225287 0.134 Uiso 1 1 calc R U . . .
C95 C 0.3206(19) 0.3418(13) 0.2345(13) 0.108(6) Uani 1 1 d . . . . .
H95 H 0.367282 0.324705 0.231123 0.130 Uiso 1 1 calc R U . . .
C96 C 0.2570(17) 0.3145(14) 0.2419(14) 0.115(8) Uani 1 1 d . . . . .
H96 H 0.259433 0.278567 0.242478 0.139 Uiso 1 1 calc R U . . .
C97 C 0.1909(19) 0.3377(13) 0.2486(12) 0.105(6) Uani 1 1 d . . . . .
H97 H 0.146981 0.318427 0.254197 0.126 Uiso 1 1 calc R U . . .
C98 C 0.188(2) 0.3893(13) 0.2471(14) 0.112(7) Uani 1 1 d . . . . .
H98 H 0.140907 0.405703 0.251973 0.134 Uiso 1 1 calc R U . . .
C99 C 0.248(2) 0.4740(18) 0.237(2) 0.19(2) Uani 1 1 d . . . . .
H99A H 0.237452 0.486638 0.278052 0.289 Uiso 1 1 calc R U . . .
H99B H 0.206522 0.485066 0.203045 0.289 Uiso 1 1 calc R U . . .
H99C H 0.297267 0.487283 0.229261 0.289 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 2 0.0949
-1 1 -2 0.0796
-1 0 1 0.0513
1 0 -1 0.0324
0 -1 0 0.0541
0 1 0 0.0439
2 1 1 0.0820
-2 -1 -1 0.0927
-1 1 1 0.0506
1 -1 -1 0.0385
-6 -2 12 0.0637
10 -3 -7 0.0357
-6 -13 6 0.0535
10 6 -5 0.0431
11 -1 -3 0.0433
7 13 -6 0.0397
-6 7 12 0.0638
5 2 11 0.0946
-8 -12 2 0.0637
-4 14 7 0.0490
-8 -8 9 0.0486
10 3 -7 0.0312
3 -13 7 0.0822
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
U2 U1 K1 61.73(8) . . ?
U2 U1 K2 69.66(8) . . ?
K2 U1 K1 123.02(12) . . ?
O1 U1 U2 119.0(3) . . ?
O1 U1 K1 144.7(3) . . ?
O1 U1 K2 50.2(3) . . ?
O1 U1 N2 81.8(5) . . ?
O1 U1 N3 85.6(5) . . ?
O1 U1 N4 104.8(5) . . ?
O21 U1 U2 111.1(4) . . ?
O21 U1 K1 55.4(4) . . ?
O21 U1 K2 127.1(4) . . ?
O21 U1 O1 98.6(5) . . ?
O21 U1 N2 100.7(6) . . ?
O21 U1 N3 139.5(6) . . ?
O21 U1 N4 109.2(6) . . ?
N1 U1 U2 36.1(4) . . ?
N1 U1 K1 35.0(5) . . ?
N1 U1 K2 105.7(4) . . ?
N1 U1 O1 154.4(5) . . ?
N1 U1 O21 90.4(6) . . ?
N1 U1 N2 73.0(6) . . ?
N1 U1 N3 72.4(5) . . ?
N1 U1 N4 94.5(6) . . ?
N2 U1 U2 42.0(4) . . ?
N2 U1 K1 80.6(4) . . ?
N2 U1 K2 42.7(4) . . ?
N2 U1 N4 147.7(6) . . ?
N3 U1 U2 38.3(4) . . ?
N3 U1 K1 99.7(4) . . ?
N3 U1 K2 36.0(4) . . ?
N3 U1 N2 39.7(6) . . ?
N3 U1 N4 108.5(6) . . ?
N4 U1 U2 112.9(4) . . ?
N4 U1 K1 106.4(4) . . ?
N4 U1 K2 119.0(4) . . ?
U1 U2 K1 66.24(9) . . ?
U1 U2 K2 60.61(7) . . ?
U1 U2 K3 87.05(9) . . ?
K1 U2 K2 119.17(12) . . ?
K3 U2 K1 78.31(15) . . ?
K3 U2 K2 71.77(14) . . ?
O41 U2 U1 109.5(3) . . ?
O41 U2 K1 51.7(3) . . ?
O41 U2 K2 125.2(3) . . ?
O41 U2 K3 53.5(3) . . ?
O41 U2 N2 98.0(5) . . ?
O41 U2 N5 111.4(5) . . ?
O61 U2 U1 120.6(3) . . ?
O61 U2 K1 137.0(3) . . ?
O61 U2 K2 62.2(3) . . ?
O61 U2 K3 60.8(3) . . ?
O61 U2 O41 90.6(5) . . ?
O61 U2 N2 81.9(5) . . ?
O61 U2 N5 107.4(5) . . ?
N1 U2 U1 35.4(4) . . ?
N1 U2 K1 39.3(5) . . ?
N1 U2 K2 95.9(4) . . ?
N1 U2 K3 99.7(5) . . ?
N1 U2 O41 90.9(5) . . ?
N1 U2 O61 153.5(5) . . ?
N1 U2 N2 71.7(6) . . ?
N1 U2 N3 73.2(6) . . ?
N1 U2 N5 96.6(6) . . ?
N2 U2 U1 41.3(4) . . ?
N2 U2 K1 83.7(4) . . ?
N2 U2 K2 36.3(4) . . ?
N2 U2 K3 52.5(4) . . ?
N2 U2 N5 148.7(6) . . ?
N3 U2 U1 39.9(4) . . ?
N3 U2 K1 105.8(4) . . ?
N3 U2 K2 26.9(4) . . ?
N3 U2 K3 89.9(5) . . ?
N3 U2 O41 137.6(5) . . ?
N3 U2 O61 88.2(5) . . ?
N3 U2 N2 39.9(6) . . ?
N3 U2 N5 109.3(6) . . ?
N5 U2 U1 114.8(4) . . ?
N5 U2 K1 105.8(4) . . ?
N5 U2 K2 121.5(4) . . ?
N5 U2 K3 157.8(4) . . ?
U1 K1 K3 66.48(12) . . ?
U2 K1 U1 52.03(8) . . ?
U2 K1 K3 47.15(10) . . ?
Si2 K1 U1 59.42(11) . . ?
Si2 K1 U2 106.45(17) . . ?
Si2 K1 K3 84.98(17) . . ?
Si2 K1 Si3 128.0(2) . . ?
Si3 K1 U1 107.99(17) . . ?
Si3 K1 U2 61.62(12) . . ?
Si3 K1 K3 48.45(13) . . ?
O21 K1 U1 33.6(2) . . ?
O21 K1 U2 82.3(3) . . ?
O21 K1 K3 74.3(3) . . ?
O21 K1 Si2 25.8(2) . . ?
O21 K1 Si3 122.8(3) . . ?
O23 K1 U1 79.6(3) . . ?
O23 K1 U2 130.6(4) . . ?
O23 K1 K3 108.9(4) . . ?
O23 K1 Si2 26.0(3) . . ?
O23 K1 Si3 142.1(4) . . ?
O23 K1 O21 48.3(4) . . ?
O23 K1 O41 144.5(5) . . ?
O23 K1 O42 126.4(5) . . ?
O41 K1 U1 83.3(3) . . ?
O41 K1 U2 36.4(2) . . ?
O41 K1 K3 35.6(2) . . ?
O41 K1 Si2 120.2(3) . . ?
O41 K1 Si3 25.6(2) . . ?
O41 K1 O21 104.8(4) . . ?
O42 K1 U1 132.2(3) . . ?
O42 K1 U2 87.5(3) . . ?
O42 K1 K3 67.0(3) . . ?
O42 K1 Si2 126.1(4) . . ?
O42 K1 Si3 26.0(3) . . ?
O42 K1 O21 135.1(5) . . ?
O42 K1 O41 51.6(3) . . ?
N1 K1 U1 27.9(3) . . ?
N1 K1 U2 31.7(3) . . ?
N1 K1 K3 67.9(4) . . ?
N1 K1 Si2 87.2(4) . . ?
N1 K1 Si3 93.3(3) . . ?
N1 K1 O21 61.5(4) . . ?
N1 K1 O23 105.4(5) . . ?
N1 K1 O41 68.0(4) . . ?
N1 K1 O42 119.2(4) . . ?
U1 K2 U2 49.72(8) . . ?
U1 K2 K3 67.72(12) . . ?
U2 K2 K3 46.25(9) . . ?
Si1 K2 U1 61.47(11) . . ?
Si1 K2 U2 111.06(16) . . ?
Si1 K2 K3 106.23(18) . . ?
Si1 K2 Si4 157.1(3) . . ?
Si4 K2 U1 105.56(17) . . ?
Si4 K2 U2 57.72(12) . . ?
Si4 K2 K3 51.08(14) . . ?
O1 K2 U1 34.7(2) . . ?
O1 K2 U2 84.0(3) . . ?
O1 K2 K3 86.4(3) . . ?
O1 K2 Si1 27.1(2) . . ?
O1 K2 Si4 135.2(3) . . ?
O4 K2 U1 86.4(3) . . ?
O4 K2 U2 135.7(3) . . ?
O4 K2 K3 130.0(3) . . ?
O4 K2 Si1 27.3(3) . . ?
O4 K2 Si4 165.2(4) . . ?
O4 K2 O1 53.7(3) . . ?
O4 K2 O62 147.4(5) . . ?
O4 K2 N2 115.1(4) . . ?
O62 K2 U1 124.6(4) . . ?
O62 K2 U2 75.0(3) . . ?
O62 K2 K3 76.8(4) . . ?
O62 K2 Si1 173.8(4) . . ?
O62 K2 Si4 25.8(3) . . ?
O62 K2 O1 158.7(4) . . ?
N2 K2 U1 34.6(3) . . ?
N2 K2 U2 30.2(3) . . ?
N2 K2 K3 34.1(4) . . ?
N2 K2 Si1 87.8(3) . . ?
N2 K2 Si4 73.8(3) . . ?
N2 K2 O1 61.8(4) . . ?
N2 K2 O62 97.4(5) . . ?
N3 K2 U1 32.2(3) . . ?
N3 K2 U2 23.3(3) . . ?
N3 K2 K3 63.2(4) . . ?
N3 K2 Si1 92.1(4) . . ?
N3 K2 Si4 80.4(4) . . ?
N3 K2 O1 66.4(4) . . ?
N3 K2 O4 113.8(5) . . ?
N3 K2 O62 94.1(5) . . ?
N3 K2 N2 33.9(5) . . ?
U2 K3 K1 54.54(11) . . ?
U2 K3 K2 61.98(13) . . ?
U2 K3 Si3 66.88(12) . . ?
U2 K3 Si4 64.96(12) . . ?
K2 K3 K1 98.82(15) . . ?
Si3 K3 K1 51.05(13) . . ?
Si3 K3 K2 128.72(17) . . ?
Si3 K3 Si4 104.60(17) . . ?
Si4 K3 K1 119.46(16) . . ?
Si4 K3 K2 49.66(12) . . ?
O41 K3 U2 41.1(2) . . ?
O41 K3 K1 39.1(3) . . ?
O41 K3 K2 103.0(3) . . ?
O41 K3 Si3 26.4(3) . . ?
O41 K3 Si4 92.3(3) . . ?
O41 K3 O44 53.6(4) . . ?
O41 K3 O61 66.6(3) . . ?
O44 K3 U2 92.8(3) . . ?
O44 K3 K1 73.1(3) . . ?
O44 K3 K2 151.7(4) . . ?
O44 K3 Si3 27.4(3) . . ?
O44 K3 Si4 110.0(4) . . ?
O44 K3 O61 97.9(4) . . ?
O61 K3 U2 40.1(2) . . ?
O61 K3 K1 93.7(2) . . ?
O61 K3 K2 54.9(3) . . ?
O61 K3 Si3 83.4(3) . . ?
O61 K3 Si4 26.5(2) . . ?
O64 K3 U2 88.3(4) . . ?
O64 K3 K1 141.6(4) . . ?
O64 K3 K2 49.0(4) . . ?
O64 K3 Si3 127.7(4) . . ?
O64 K3 Si4 26.2(3) . . ?
O64 K3 O41 118.5(4) . . ?
O64 K3 O44 123.4(6) . . ?
O64 K3 O61 52.5(4) . . ?
O64 K3 N2 81.1(5) . . ?
N2 K3 U2 41.9(3) . . ?
N2 K3 K1 65.0(4) . . ?
N2 K3 K2 33.8(4) . . ?
N2 K3 Si3 103.4(4) . . ?
N2 K3 Si4 72.4(4) . . ?
N2 K3 O41 77.5(4) . . ?
N2 K3 O44 130.9(5) . . ?
N2 K3 O61 61.8(4) . . ?
O1 Si1 K2 61.3(5) . . ?
O1 Si1 O2 113.1(7) . . ?
O1 Si1 O3 116.7(8) . . ?
O1 Si1 O4 106.6(6) . . ?
O2 Si1 K2 134.2(5) . . ?
O2 Si1 O4 105.3(7) . . ?
O3 Si1 K2 118.4(6) . . ?
O3 Si1 O2 104.7(7) . . ?
O3 Si1 O4 109.8(7) . . ?
O4 Si1 K2 47.2(4) . . ?
O21 Si2 K1 66.0(6) . . ?
O21 Si2 O22 116.1(10) . . ?
O21 Si2 O23 103.9(8) . . ?
O22 Si2 K1 98.1(8) . . ?
O22 Si2 O23 107.3(10) . . ?
O23 Si2 K1 48.0(5) . . ?
O24 Si2 K1 152.5(8) . . ?
O24 Si2 O21 115.8(10) . . ?
O24 Si2 O22 104.4(11) . . ?
O24 Si2 O23 109.0(9) . . ?
K3 Si3 K1 80.50(17) . . ?
O41 Si3 K1 54.8(5) . . ?
O41 Si3 K3 51.0(4) . . ?
O41 Si3 O42 107.0(7) . . ?
O41 Si3 O44 103.4(8) . . ?
O42 Si3 K1 52.2(5) . . ?
O42 Si3 K3 112.8(5) . . ?
O42 Si3 O44 108.5(8) . . ?
O43 Si3 K1 124.6(6) . . ?
O43 Si3 K3 141.2(5) . . ?
O43 Si3 O41 115.7(7) . . ?
O43 Si3 O42 105.9(7) . . ?
O43 Si3 O44 115.9(9) . . ?
O44 Si3 K1 119.3(7) . . ?
O44 Si3 K3 53.0(6) . . ?
K2 Si4 K3 79.26(16) . . ?
O61 Si4 K2 85.0(5) . . ?
O61 Si4 K3 58.3(5) . . ?
O61 Si4 O64 102.4(7) . . ?
O62 Si4 K2 51.6(5) . . ?
O62 Si4 K3 130.7(5) . . ?
O62 Si4 O61 113.7(8) . . ?
O62 Si4 O63 109.1(8) . . ?
O62 Si4 O64 107.5(9) . . ?
O63 Si4 K2 157.8(7) . . ?
O63 Si4 K3 117.9(7) . . ?
O63 Si4 O61 115.6(8) . . ?
O63 Si4 O64 108.0(8) . . ?
O64 Si4 K2 73.4(7) . . ?
O64 Si4 K3 44.9(5) . . ?
N4 Si5 C81 111.0(9) . . ?
N4 Si5 C82 112.5(9) . . ?
N4 Si5 C83 114.2(11) . . ?
C81 Si5 C82 108.2(11) . . ?
C81 Si5 C83 104.8(12) . . ?
C82 Si5 C83 105.6(10) . . ?
N4 Si6 C84 116.9(12) . . ?
N4 Si6 C85 114.4(10) . . ?
N4 Si6 C86 109.4(9) . . ?
C84 Si6 C85 105.2(14) . . ?
C84 Si6 C86 106.8(15) . . ?
C85 Si6 C86 103.0(13) . . ?
N5 Si7 C87 115.3(9) . . ?
N5 Si7 C88 111.9(9) . . ?
N5 Si7 C89 111.1(10) . . ?
C87 Si7 C89 106.8(10) . . ?
C88 Si7 C87 107.2(10) . . ?
C88 Si7 C89 103.8(13) . . ?
N5 Si8 C90 109.3(9) . . ?
N5 Si8 C91 117.9(12) . . ?
N5 Si8 C92 111.7(10) . . ?
C91 Si8 C90 101.2(15) . . ?
C91 Si8 C92 113.1(13) . . ?
C92 Si8 C90 101.8(12) . . ?
U1 O1 K2 95.1(4) . . ?
Si1 O1 U1 166.1(7) . . ?
Si1 O1 K2 91.6(5) . . ?
C1 O2 Si1 133.8(12) . . ?
C5 O3 Si1 135.9(12) . . ?
Si1 O4 K2 105.5(6) . . ?
C12 O4 K2 121.7(11) . . ?
C12 O4 Si1 132.3(12) . . ?
U1 O21 K1 90.9(4) . . ?
Si2 O21 U1 177.1(10) . . ?
Si2 O21 K1 88.2(6) . . ?
C21 O22 Si2 142.2(17) . . ?
Si2 O23 K1 106.0(6) . . ?
C25 O23 K1 119.3(14) . . ?
C25 O23 Si2 133.8(15) . . ?
C29 O24 Si2 146.3(19) . . ?
U2 O41 K1 91.9(4) . . ?
U2 O41 K3 85.4(4) . . ?
K3 O41 K1 105.3(4) . . ?
Si3 O41 U2 163.6(7) . . ?
Si3 O41 K1 99.6(6) . . ?
Si3 O41 K3 102.7(5) . . ?
Si3 O42 K1 101.8(6) . . ?
C41 O42 K1 109.9(11) . . ?
C41 O42 Si3 135.9(12) . . ?
C45 O43 Si3 141.2(12) . . ?
Si3 O44 K3 99.5(7) . . ?
C49 O44 K3 117.8(14) . . ?
C49 O44 Si3 140.3(17) . . ?
U2 O61 K3 79.1(3) . . ?
Si4 O61 U2 155.0(8) . . ?
Si4 O61 K3 95.2(5) . . ?
Si4 O62 K2 102.7(7) . . ?
C61 O62 K2 120.7(13) . . ?
C61 O62 Si4 136.5(14) . . ?
C65 O63 Si4 140.5(15) . . ?
Si4 O64 K3 108.8(7) . . ?
C69 O64 K3 112.7(15) . . ?
C69 O64 Si4 138.2(16) . . ?
U1 N1 U2 108.6(7) . . ?
U1 N1 K1 117.0(7) . . ?
U2 N1 K1 109.0(6) . . ?
U1 N2 U2 96.7(6) . . ?
U1 N2 K2 102.7(6) . . ?
U1 N2 K3 140.9(7) . . ?
U2 N2 K2 113.5(6) . . ?
U2 N2 K3 85.6(5) . . ?
K2 N2 K3 112.1(6) . . ?
N3 N2 U1 69.0(8) . . ?
N3 N2 U2 65.2(8) . . ?
N3 N2 K2 64.4(9) . . ?
N3 N2 K3 142.7(9) . . ?
U1 N3 K2 111.8(6) . . ?
U2 N3 U1 101.9(6) . . ?
U2 N3 K2 129.8(7) . . ?
N2 N3 U1 71.3(8) . . ?
N2 N3 U2 74.9(8) . . ?
N2 N3 K2 81.7(9) . . ?
Si5 N4 U1 118.2(8) . . ?
Si5 N4 Si6 123.8(10) . . ?
Si6 N4 U1 117.6(8) . . ?
Si7 N5 U2 121.7(7) . . ?
Si7 N5 Si8 121.5(8) . . ?
Si8 N5 U2 116.7(8) . . ?
O2 C1 C2 109.3(15) . . ?
O2 C1 C3 104.3(15) . . ?
O2 C1 C4 111.9(16) . . ?
C2 C1 C3 109.4(19) . . ?
C2 C1 C4 110.6(18) . . ?
C3 C1 C4 111.1(18) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6 106(2) . . ?
O3 C5 C7 115(2) . . ?
O3 C5 C8 103(2) . . ?
O3 C5 C9 108(2) . . ?
O3 C5 C10 104(2) . . ?
O3 C5 C11 112(2) . . ?
C6 C5 C7 111.8(17) . . ?
C6 C5 C8 111.8(18) . . ?
C7 C5 C8 109.2(17) . . ?
C9 C5 C10 110.1(17) . . ?
C11 C5 C9 111.2(18) . . ?
C11 C5 C10 111.2(17) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 C13 112.1(16) . . ?
O4 C12 C14 107.6(17) . . ?
O4 C12 C15 107.3(18) . . ?
C13 C12 C14 107(2) . . ?
C15 C12 C13 110.3(18) . . ?
C15 C12 C14 112(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O22 C21 C22 104(2) . . ?
O22 C21 C23 104(2) . . ?
O22 C21 C24 111(2) . . ?
C22 C21 C23 110.2(16) . . ?
C24 C21 C22 114.8(16) . . ?
C24 C21 C23 111.9(16) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 106(2) . . ?
O23 C25 C27 109(2) . . ?
O23 C25 C28 114(2) . . ?
C26 C25 C27 109(3) . . ?
C26 C25 C28 104(2) . . ?
C28 C25 C27 113(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C30 111(2) . . ?
O24 C29 C31 110(3) . . ?
O24 C29 C32 105(2) . . ?
C31 C29 C30 112(3) . . ?
C31 C29 C32 108(3) . . ?
C32 C29 C30 110(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C42 110.8(16) . . ?
O42 C41 C43 106.6(16) . . ?
O42 C41 C44 113.0(17) . . ?
C43 C41 C42 111.3(18) . . ?
C43 C41 C44 109.8(17) . . ?
C44 C41 C42 105.5(17) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C46 106.1(17) . . ?
O43 C45 C47 108.1(17) . . ?
O43 C45 C48 107.5(17) . . ?
C46 C45 C47 108.7(18) . . ?
C48 C45 C46 114(2) . . ?
C48 C45 C47 112.6(18) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C50 108(2) . . ?
O44 C49 C51 108.1(19) . . ?
O44 C49 C52 110(2) . . ?
C50 C49 C51 109(2) . . ?
C50 C49 C52 111(2) . . ?
C52 C49 C51 109(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O62 C61 C63 107(2) . . ?
O62 C61 C64 113(2) . . ?
C62 C61 O62 106(2) . . ?
C62 C61 C63 113(3) . . ?
C62 C61 C64 111(3) . . ?
C64 C61 C63 106(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C66 107(2) . . ?
O63 C65 C67 109.6(19) . . ?
O63 C65 C68 107(2) . . ?
C66 C65 C67 110(2) . . ?
C66 C65 C68 110(2) . . ?
C67 C65 C68 113(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O64 C69 C70 114(3) . . ?
O64 C69 C71 108(2) . . ?
O64 C69 C72 109(2) . . ?
C70 C69 C71 109(3) . . ?
C70 C69 C72 112(3) . . ?
C72 C69 C71 104(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si5 C81 H81A 109.5 . . ?
Si5 C81 H81B 109.5 . . ?
Si5 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Si5 C82 H82A 109.5 . . ?
Si5 C82 H82B 109.5 . . ?
Si5 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si5 C83 H83A 109.5 . . ?
Si5 C83 H83B 109.5 . . ?
Si5 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si6 C84 H84A 109.5 . . ?
Si6 C84 H84B 109.5 . . ?
Si6 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Si6 C85 H85A 109.5 . . ?
Si6 C85 H85B 109.5 . . ?
Si6 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si6 C86 H86A 109.5 . . ?
Si6 C86 H86B 109.5 . . ?
Si6 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si7 C87 H87A 109.5 . . ?
Si7 C87 H87B 109.5 . . ?
Si7 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si7 C88 H88A 109.5 . . ?
Si7 C88 H88B 109.5 . . ?
Si7 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si7 C89 H89A 109.5 . . ?
Si7 C89 H89B 109.5 . . ?
Si7 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si8 C90 H90A 109.5 . . ?
Si8 C90 H90B 109.5 . . ?
Si8 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si8 C91 H91A 109.5 . . ?
Si8 C91 H91B 109.5 . . ?
Si8 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si8 C92 H92A 109.5 . . ?
Si8 C92 H92B 109.5 . . ?
Si8 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C99 122(4) . . ?
C98 C93 C94 116(4) . . ?
C98 C93 C99 122(3) . . ?
C93 C94 H94 119.3 . . ?
C95 C94 C93 121(4) . . ?
C95 C94 H94 119.3 . . ?
C94 C95 H95 119.7 . . ?
C94 C95 C96 121(3) . . ?
C96 C95 H95 119.7 . . ?
C95 C96 H96 119.5 . . ?
C97 C96 C95 121(4) . . ?
C97 C96 H96 119.5 . . ?
C96 C97 H97 120.4 . . ?
C96 C97 C98 119(4) . . ?
C98 C97 H97 120.4 . . ?
C93 C98 H98 119.1 . . ?
C97 C98 C93 122(3) . . ?
C97 C98 H98 119.1 . . ?
C93 C99 H99A 109.5 . . ?
C93 C99 H99B 109.5 . . ?
C93 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U2 3.4412(8) . ?
U1 K1 3.995(6) . ?
U1 K2 3.930(6) . ?
U1 O1 2.247(11) . ?
U1 O21 2.213(12) . ?
U1 N1 2.101(15) . ?
U1 N2 2.288(15) . ?
U1 N3 2.254(14) . ?
U1 N4 2.395(15) . ?
U2 K1 3.845(6) . ?
U2 K2 4.229(6) . ?
U2 K3 3.460(5) . ?
U2 O41 2.280(12) . ?
U2 O61 2.268(11) . ?
U2 N1 2.137(13) . ?
U2 N2 2.318(14) . ?
U2 N3 2.178(15) . ?
U2 N5 2.345(13) . ?
K1 K3 4.622(9) . ?
K1 Si2 3.600(7) . ?
K1 Si3 3.645(8) . ?
K1 O21 3.290(15) . ?
K1 O23 2.783(15) . ?
K1 O41 3.021(13) . ?
K1 O42 2.942(15) . ?
K1 N1 2.575(18) . ?
K2 K3 4.550(8) . ?
K2 Si1 3.456(6) . ?
K2 Si4 3.530(7) . ?
K2 O1 3.032(13) . ?
K2 O4 2.631(13) . ?
K2 O62 2.835(14) . ?
K2 N2 2.733(18) . ?
K2 N3 2.490(17) . ?
K3 Si3 3.507(7) . ?
K3 Si4 3.603(8) . ?
K3 O41 2.791(12) . ?
K3 O44 2.841(19) . ?
K3 O61 3.077(13) . ?
K3 O64 2.689(17) . ?
K3 N2 2.753(18) . ?
Si1 O1 1.578(12) . ?
Si1 O2 1.635(13) . ?
Si1 O3 1.609(13) . ?
Si1 O4 1.645(12) . ?
Si2 O21 1.567(12) . ?
Si2 O22 1.583(15) . ?
Si2 O23 1.642(15) . ?
Si2 O24 1.555(15) . ?
Si3 O41 1.598(12) . ?
Si3 O42 1.633(14) . ?
Si3 O43 1.591(14) . ?
Si3 O44 1.639(14) . ?
Si4 O61 1.617(12) . ?
Si4 O62 1.573(17) . ?
Si4 O63 1.590(12) . ?
Si4 O64 1.683(15) . ?
Si5 N4 1.664(17) . ?
Si5 C81 1.84(2) . ?
Si5 C82 1.87(2) . ?
Si5 C83 1.92(2) . ?
Si6 N4 1.741(16) . ?
Si6 C84 1.81(3) . ?
Si6 C85 1.90(3) . ?
Si6 C86 1.93(3) . ?
Si7 N5 1.695(16) . ?
Si7 C87 1.90(2) . ?
Si7 C88 1.81(2) . ?
Si7 C89 1.93(2) . ?
Si8 N5 1.744(15) . ?
Si8 C90 1.96(3) . ?
Si8 C91 1.86(2) . ?
Si8 C92 1.86(2) . ?
O2 C1 1.43(2) . ?
O3 C5 1.40(3) . ?
O4 C12 1.43(2) . ?
O22 C21 1.414(19) . ?
O23 C25 1.40(3) . ?
O24 C29 1.40(3) . ?
O42 C41 1.42(2) . ?
O43 C45 1.44(2) . ?
O44 C49 1.40(2) . ?
O62 C61 1.43(3) . ?
O63 C65 1.44(3) . ?
O64 C69 1.41(2) . ?
N2 N3 1.54(2) . ?
C1 C2 1.50(3) . ?
C1 C3 1.53(3) . ?
C1 C4 1.53(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.51(2) . ?
C5 C7 1.55(2) . ?
C5 C8 1.55(2) . ?
C5 C9 1.54(2) . ?
C5 C10 1.54(2) . ?
C5 C11 1.53(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.53(3) . ?
C12 C14 1.55(3) . ?
C12 C15 1.48(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C21 C22 1.52(2) . ?
C21 C23 1.58(2) . ?
C21 C24 1.48(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.49(4) . ?
C25 C27 1.53(4) . ?
C25 C28 1.51(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.52(4) . ?
C29 C31 1.49(4) . ?
C29 C32 1.51(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.55(3) . ?
C41 C43 1.51(3) . ?
C41 C44 1.54(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.52(3) . ?
C45 C47 1.54(3) . ?
C45 C48 1.47(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.46(4) . ?
C49 C51 1.49(3) . ?
C49 C52 1.47(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C62 1.40(4) . ?
C61 C63 1.57(4) . ?
C61 C64 1.49(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.50(3) . ?
C65 C67 1.51(4) . ?
C65 C68 1.52(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.45(4) . ?
C69 C71 1.64(4) . ?
C69 C72 1.53(4) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.41(4) . ?
C93 C98 1.39(4) . ?
C93 C99 1.46(6) . ?
C94 H94 0.9500 . ?
C94 C95 1.31(4) . ?
C95 H95 0.9500 . ?
C95 C96 1.36(4) . ?
C96 H96 0.9500 . ?
C96 C97 1.34(4) . ?
C97 H97 0.9500 . ?
C97 C98 1.36(4) . ?
C98 H98 0.9500 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 N2 N3 U2 108.4(5) . . . . ?
U1 N2 N3 K2 -116.4(5) . . . . ?
U2 N2 N3 U1 -108.4(5) . . . . ?
U2 N2 N3 K2 135.2(5) . . . . ?
K1 Si2 O22 C21 -31(3) . . . . ?
K1 Si2 O23 C25 -169(3) . . . . ?
K1 Si2 O24 C29 170(2) . . . . ?
K1 Si3 O41 U2 134(3) . . . . ?
K1 Si3 O41 K3 -108.2(5) . . . . ?
K1 Si3 O42 C41 -136(2) . . . . ?
K1 Si3 O43 C45 -108(2) . . . . ?
K1 Si3 O44 K3 48.7(8) . . . . ?
K1 Si3 O44 C49 -112(2) . . . . ?
K1 O23 C25 C26 9(3) . . . . ?
K1 O23 C25 C27 -108(2) . . . . ?
K1 O23 C25 C28 124(2) . . . . ?
K1 O42 C41 C42 -51.2(17) . . . . ?
K1 O42 C41 C43 70.0(17) . . . . ?
K1 O42 C41 C44 -169.3(14) . . . . ?
K2 Si1 O1 U1 119(3) . . . . ?
K2 Si1 O2 C1 -144.9(14) . . . . ?
K2 Si1 O3 C5 10(2) . . . . ?
K2 Si1 O4 C12 -172(2) . . . . ?
K2 Si4 O61 U2 5.2(18) . . . . ?
K2 Si4 O61 K3 80.5(3) . . . . ?
K2 Si4 O62 C61 175(3) . . . . ?
K2 Si4 O63 C65 -177.3(17) . . . . ?
K2 Si4 O64 K3 -91.4(6) . . . . ?
K2 Si4 O64 C69 94(3) . . . . ?
K2 O4 C12 C13 160.2(14) . . . . ?
K2 O4 C12 C14 -82.1(19) . . . . ?
K2 O4 C12 C15 39(2) . . . . ?
K2 O62 C61 C62 6(3) . . . . ?
K2 O62 C61 C63 -114.6(19) . . . . ?
K2 O62 C61 C64 128(2) . . . . ?
K2 N2 N3 U1 116.4(5) . . . . ?
K2 N2 N3 U2 -135.2(5) . . . . ?
K3 Si3 O41 U2 -118(3) . . . . ?
K3 Si3 O41 K1 108.2(5) . . . . ?
K3 Si3 O42 K1 -56.4(6) . . . . ?
K3 Si3 O42 C41 168.0(17) . . . . ?
K3 Si3 O43 C45 15(3) . . . . ?
K3 Si3 O44 C49 -160(3) . . . . ?
K3 Si4 O61 U2 -75.3(17) . . . . ?
K3 Si4 O62 K2 5.7(10) . . . . ?
K3 Si4 O62 C61 -179(2) . . . . ?
K3 Si4 O63 C65 -40(2) . . . . ?
K3 Si4 O64 C69 -174(3) . . . . ?
K3 O44 C49 C50 32(2) . . . . ?
K3 O44 C49 C51 150.2(18) . . . . ?
K3 O44 C49 C52 -90(2) . . . . ?
K3 O64 C69 C70 115(2) . . . . ?
K3 O64 C69 C71 -124(2) . . . . ?
K3 O64 C69 C72 -11(3) . . . . ?
K3 N2 N3 U1 -150.2(17) . . . . ?
K3 N2 N3 U2 -41.8(16) . . . . ?
K3 N2 N3 K2 93.4(16) . . . . ?
Si1 O2 C1 C2 54(2) . . . . ?
Si1 O2 C1 C3 171.0(15) . . . . ?
Si1 O2 C1 C4 -69(2) . . . . ?
Si1 O3 C5 C6 167(2) . . . . ?
Si1 O3 C5 C7 -69(3) . . . . ?
Si1 O3 C5 C8 49(3) . . . . ?
Si1 O3 C5 C9 115(2) . . . . ?
Si1 O3 C5 C10 -128(2) . . . . ?
Si1 O3 C5 C11 -8(3) . . . . ?
Si1 O4 C12 C13 -29(3) . . . . ?
Si1 O4 C12 C14 88(2) . . . . ?
Si1 O4 C12 C15 -150.5(15) . . . . ?
Si2 O22 C21 C22 -84(3) . . . . ?
Si2 O22 C21 C23 32(3) . . . . ?
Si2 O22 C21 C24 152(3) . . . . ?
Si2 O23 C25 C26 176.9(19) . . . . ?
Si2 O23 C25 C27 60(3) . . . . ?
Si2 O23 C25 C28 -69(3) . . . . ?
Si2 O24 C29 C30 -25(5) . . . . ?
Si2 O24 C29 C31 -150(3) . . . . ?
Si2 O24 C29 C32 94(4) . . . . ?
Si3 O42 C41 C42 82(2) . . . . ?
Si3 O42 C41 C43 -156.7(16) . . . . ?
Si3 O42 C41 C44 -36(3) . . . . ?
Si3 O43 C45 C46 143.4(19) . . . . ?
Si3 O43 C45 C47 27(3) . . . . ?
Si3 O43 C45 C48 -95(2) . . . . ?
Si3 O44 C49 C50 -170(2) . . . . ?
Si3 O44 C49 C51 -52(3) . . . . ?
Si3 O44 C49 C52 68(3) . . . . ?
Si4 O62 C61 C62 -169(2) . . . . ?
Si4 O62 C61 C63 70(3) . . . . ?
Si4 O62 C61 C64 -47(4) . . . . ?
Si4 O63 C65 C66 161(2) . . . . ?
Si4 O63 C65 C67 41(3) . . . . ?
Si4 O63 C65 C68 -82(3) . . . . ?
Si4 O64 C69 C70 -71(4) . . . . ?
Si4 O64 C69 C71 51(4) . . . . ?
Si4 O64 C69 C72 163(2) . . . . ?
O1 Si1 O2 C1 -73.2(17) . . . . ?
O1 Si1 O3 C5 -60(2) . . . . ?
O1 Si1 O4 K2 16.5(8) . . . . ?
O1 Si1 O4 C12 -155.1(16) . . . . ?
O2 Si1 O1 U1 -10(3) . . . . ?
O2 Si1 O1 K2 -129.0(6) . . . . ?
O2 Si1 O3 C5 174.1(19) . . . . ?
O2 Si1 O4 K2 137.0(6) . . . . ?
O2 Si1 O4 C12 -34.7(18) . . . . ?
O3 Si1 O1 U1 -132(3) . . . . ?
O3 Si1 O1 K2 109.3(7) . . . . ?
O3 Si1 O2 C1 55.0(18) . . . . ?
O3 Si1 O4 K2 -110.8(8) . . . . ?
O3 Si1 O4 C12 77.6(18) . . . . ?
O4 Si1 O1 U1 105(3) . . . . ?
O4 Si1 O1 K2 -13.8(6) . . . . ?
O4 Si1 O2 C1 170.8(16) . . . . ?
O4 Si1 O3 C5 61(2) . . . . ?
O21 Si2 O22 C21 36(3) . . . . ?
O21 Si2 O23 K1 -38.2(9) . . . . ?
O21 Si2 O23 C25 153(2) . . . . ?
O21 Si2 O24 C29 83(3) . . . . ?
O22 Si2 O21 K1 -87.3(10) . . . . ?
O22 Si2 O23 K1 85.3(10) . . . . ?
O22 Si2 O23 C25 -83(2) . . . . ?
O22 Si2 O24 C29 -46(4) . . . . ?
O23 Si2 O21 K1 30.2(7) . . . . ?
O23 Si2 O22 C21 -79(3) . . . . ?
O23 Si2 O24 C29 -160(3) . . . . ?
O24 Si2 O21 K1 149.7(9) . . . . ?
O24 Si2 O22 C21 165(3) . . . . ?
O24 Si2 O23 K1 -162.2(9) . . . . ?
O24 Si2 O23 C25 29(3) . . . . ?
O41 Si3 O42 K1 -2.3(7) . . . . ?
O41 Si3 O42 C41 -137.9(18) . . . . ?
O41 Si3 O43 C45 -44(2) . . . . ?
O41 Si3 O44 K3 -8.2(8) . . . . ?
O41 Si3 O44 C49 -169(2) . . . . ?
O42 Si3 O41 U2 136(2) . . . . ?
O42 Si3 O41 K1 2.2(7) . . . . ?
O42 Si3 O41 K3 -106.0(7) . . . . ?
O42 Si3 O43 C45 -162(2) . . . . ?
O42 Si3 O44 K3 105.1(7) . . . . ?
O42 Si3 O44 C49 -55(3) . . . . ?
O43 Si3 O41 U2 18(3) . . . . ?
O43 Si3 O41 K1 -115.5(7) . . . . ?
O43 Si3 O41 K3 136.3(7) . . . . ?
O43 Si3 O42 K1 121.7(7) . . . . ?
O43 Si3 O42 C41 -14(2) . . . . ?
O43 Si3 O44 K3 -135.9(7) . . . . ?
O43 Si3 O44 C49 64(3) . . . . ?
O44 Si3 O41 U2 -110(3) . . . . ?
O44 Si3 O41 K1 116.6(8) . . . . ?
O44 Si3 O41 K3 8.4(9) . . . . ?
O44 Si3 O42 K1 -113.2(8) . . . . ?
O44 Si3 O42 C41 111.2(19) . . . . ?
O44 Si3 O43 C45 77(2) . . . . ?
O61 Si4 O62 K2 -62.0(8) . . . . ?
O61 Si4 O62 C61 114(2) . . . . ?
O61 Si4 O63 C65 26(3) . . . . ?
O61 Si4 O64 K3 -10.6(10) . . . . ?
O61 Si4 O64 C69 175(3) . . . . ?
O62 Si4 O61 U2 49(2) . . . . ?
O62 Si4 O61 K3 124.4(7) . . . . ?
O62 Si4 O63 C65 156(2) . . . . ?
O62 Si4 O64 K3 -130.6(8) . . . . ?
O62 Si4 O64 C69 55(3) . . . . ?
O63 Si4 O61 U2 176.4(16) . . . . ?
O63 Si4 O61 K3 -108.3(8) . . . . ?
O63 Si4 O62 K2 167.5(7) . . . . ?
O63 Si4 O62 C61 -17(3) . . . . ?
O63 Si4 O64 K3 111.8(9) . . . . ?
O63 Si4 O64 C69 -62(3) . . . . ?
O64 Si4 O61 U2 -67(2) . . . . ?
O64 Si4 O61 K3 8.8(8) . . . . ?
O64 Si4 O62 K2 50.6(8) . . . . ?
O64 Si4 O62 C61 -134(2) . . . . ?
O64 Si4 O63 C65 -87(2) . . . . ?
C81 Si5 N4 U1 19.1(14) . . . . ?
C81 Si5 N4 Si6 -168.4(13) . . . . ?
C82 Si5 N4 U1 -102.4(10) . . . . ?
C82 Si5 N4 Si6 70.1(14) . . . . ?
C83 Si5 N4 U1 137.2(10) . . . . ?
C83 Si5 N4 Si6 -50.2(15) . . . . ?
C84 Si6 N4 U1 166.8(15) . . . . ?
C84 Si6 N4 Si5 -6(2) . . . . ?
C85 Si6 N4 U1 -69.6(13) . . . . ?
C85 Si6 N4 Si5 117.8(14) . . . . ?
C86 Si6 N4 U1 45.3(15) . . . . ?
C86 Si6 N4 Si5 -127.3(15) . . . . ?
C87 Si7 N5 U2 -109.1(11) . . . . ?
C87 Si7 N5 Si8 67.1(14) . . . . ?
C88 Si7 N5 U2 13.7(13) . . . . ?
C88 Si7 N5 Si8 -170.0(11) . . . . ?
C89 Si7 N5 U2 129.2(12) . . . . ?
C89 Si7 N5 Si8 -54.6(15) . . . . ?
C90 Si8 N5 U2 33.7(13) . . . . ?
C90 Si8 N5 Si7 -142.7(13) . . . . ?
C91 Si8 N5 U2 148.4(15) . . . . ?
C91 Si8 N5 Si7 -28.1(19) . . . . ?
C92 Si8 N5 U2 -78.1(13) . . . . ?
C92 Si8 N5 Si7 105.5(13) . . . . ?
C93 C94 C95 C96 2(5) . . . . ?
C94 C93 C98 C97 0(4) . . . . ?
C94 C95 C96 C97 -2(5) . . . . ?
C95 C96 C97 C98 1(4) . . . . ?
C96 C97 C98 C93 0(5) . . . . ?
C98 C93 C94 C95 -1(4) . . . . ?
C99 C93 C94 C95 179(3) . . . . ?
C99 C93 C98 C97 -180(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8912(19) 53857 29366 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.1088(19) 0 29366 nmt 0.1602 -0.0104 0.8362 -0.0258 -0.9996 -0.0192 1.1640
-0.0097 -0.1607
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0008 -1.0003 2.0008 -0.0332 0.1576 0.1063
-1.0008 1.0003 -2.0008 0.0332 -0.1576 -0.1063
-1.0003 0.0000 1.0003 -0.0297 0.0597 -0.0814
1.0003 -0.0000 -1.0003 0.0297 -0.0597 0.0814
0.0000 -1.0003 0.0002 -0.0554 -0.0024 0.0184
-0.0000 1.0003 -0.0002 0.0554 0.0024 -0.0184
2.0010 1.0002 1.0001 0.1073 0.1027 0.1508
-2.0010 -1.0002 -1.0001 -0.1073 -0.1027 -0.1508
-1.0003 1.0003 1.0000 0.0257 0.0621 -0.0998
1.0003 -1.0003 -1.0000 -0.0257 -0.0621 0.0998
-6.3247 -2.4834 12.4835 -0.3408 0.8226 -0.4553
10.4939 -2.5981 -7.1215 0.1591 -0.3861 0.9086
-6.4898 -12.8201 5.9786 -0.9014 0.3189 -0.2927
10.4594 5.7787 -5.1111 0.6171 -0.2190 0.7558
11.3584 -1.3944 -3.2188 0.2395 -0.0858 0.9671
6.5215 12.7875 -5.9789 0.9005 -0.3186 0.2960
-5.8457 6.7834 11.5994 0.1877 0.7868 -0.5879
4.8259 2.0224 11.2728 0.2148 0.8954 0.3901
-8.0048 -12.1899 2.1879 -0.8982 0.0225 -0.4391
-4.0597 14.3180 6.5253 0.6663 0.4578 -0.5886
-8.1512 -7.8630 8.8843 -0.6793 0.5213 -0.5165
10.4434 3.1818 -7.0461 0.4777 -0.3672 0.7981
3.4263 -13.3759 6.7609 -0.6647 0.5087 0.5472
