#------------------------------------------------------------------------------
#$Date: 2022-08-06 14:40:09 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/72/1567210.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_1567210
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         'C96 H234 K6 N10 O24 Si14 U4, 4[C7H8]'
_chemical_formula_sum            'C96 H234 K6 N10 O24 Si14 U4'
_chemical_formula_weight         3492.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-01-14
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-01-14 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                93.8055(9)
_cell_angle_beta                 91.6994(9)
_cell_angle_gamma                112.1353(11)
_cell_formula_units_Z            1
_cell_length_a                   13.65686(16)
_cell_length_b                   17.9610(2)
_cell_length_c                   20.0238(2)
_cell_measurement_reflns_used    37904
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      75.0380
_cell_measurement_theta_min      2.2410
_cell_volume                     4531.67(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00 112.00   0.50    0.40    --   81.22   0.00-120.00  140
  2  ω     62.00 109.00   0.50    0.40    --   59.56  30.00 -90.00   94
  3  ω     82.00 127.00   0.50    0.40    --   81.22  30.00 -60.00   90
  4  ω     73.00 117.00   0.50    0.40    --   71.88  30.00 150.00   88
  5  ω    -79.00 -53.00   0.50    0.40    --  -62.28 159.00 110.00   52
  6  ω   -106.00 -81.00   0.50    0.40    --  -76.11 159.00 110.00   50
  7  ω    -86.00 -61.00   0.50    0.40    --  -71.26 118.00 -42.00   50
  8  ω   -103.00 -73.00   0.50    0.40    --  -76.11 118.00 -42.00   60
  9  ω    -77.00 -52.00   0.50    0.40    --  -62.28 118.00 -42.00   50
 10  ω     10.00  36.00   0.50    0.40    --   59.56 -30.00  60.00   52
 11  ω     10.00  36.00   0.50    0.40    --   59.56 -30.00 120.00   52
 12  ω     10.00  35.00   0.50    0.40    --   59.56 -30.00  90.00   50
 13  ω     11.00  36.00   0.50    0.40    --   59.56 -30.00  30.00   50
 14  ω     10.00  35.00   0.50    0.40    --   59.56 -30.00   0.00   50
 15  ω     12.00  37.00   0.50    0.40    --   59.56 -30.00 -90.00   50
 16  ω     35.00  79.00   0.50    0.40    --   59.56-159.00  78.00   88
 17  ω     55.00  80.00   0.50    0.40    --   73.45-159.00  78.00   50
 18  ω     63.00  88.00   0.50    0.40    --   81.22-159.00  78.00   50
 19  ω     87.00 112.00   0.50    0.40    --   81.22-125.00  90.00   50
 20  ω     41.00  68.00   0.50    0.40    --   81.22-125.00  90.00   54
 21  ω     38.00 111.00   0.50    0.40    --   81.22-125.00   0.00  146
 22  ω     87.00 112.00   0.50    0.40    --   81.22-125.00 -30.00   50
 23  ω     48.00  74.00   0.50    0.40    --   81.22-125.00 -30.00   52
 24  ω     18.00  67.00   0.50    0.40    --   59.56-118.00-128.00   98
 25  ω     41.00  66.00   0.50    0.40    --   81.22-125.00-180.00   50
 26  ω     87.00 112.00   0.50    0.40    --   81.22-125.00-180.00   50
 27  ω     74.00 108.00   0.50    0.40    --   81.22-118.00-128.00   68
 28  ω     29.00 101.00   0.50    0.40    --   73.45-118.00-128.00  144
 29  ω     42.00  70.00   0.50    0.40    --   81.22 -95.00-120.00   56
 30  ω     35.00  80.00   0.50    0.40    --   71.88 -95.00 -90.00   90
 31  ω     25.00  67.00   0.50    0.40    --   59.56 -95.00 -60.00   84
 32  ω     32.00  63.00   0.50    0.40    --   71.88 -95.00   0.00   62
 33  ω     50.00  80.00   0.50    0.40    --   81.22 -95.00  60.00   60
 34  ω     52.00  91.00   0.50    0.40    --   81.22 -95.00 120.00   78
 35  ω     38.00  81.00   0.50    0.40    --   73.45 -95.00 150.00   86
 36  ω     58.00  84.00   0.50    0.40    --   73.45 -95.00  90.00   52
 37  ω     34.00  60.00   0.50    0.40    --   71.88 -95.00  90.00   52
 38  ω     38.00  68.00   0.50    0.40    --   73.45 -95.00  30.00   60
 39  ω     35.00  64.00   0.50    0.40    --   73.45 -95.00-180.00   58
 40  ω     81.00 108.00   0.50    0.40    --   81.22 125.00   0.00   54
 41  ω     59.00  84.00   0.50    0.40    --   73.45 159.00 110.00   50
 42  ω     87.00 112.00   0.50    0.40    --   81.22 159.00 110.00   50
 43  ω     98.00 126.00   0.50    0.40    --   81.22 125.00-150.00   56
 44  ω   -115.00 -73.00   0.50    0.40    --  -71.26 -30.00 -60.00   84
 45  ω   -113.00 -77.00   0.50    0.40    --  -76.11 -30.00-150.00   72
 46  ω   -125.00 -82.00   0.50    0.40    --  -76.11 -30.00 -90.00   86
 47  ω   -121.00 -95.00   0.50    0.40    --  -76.11 -30.00 120.00   52
 48  ω    -81.00 -55.00   0.50    0.40    --  -62.28-159.00  78.00   52
 49  ω   -122.00 -82.00   0.50    0.40    --  -76.11-125.00 120.00   80
 50  ω    -92.00 -67.00   0.50    0.40    --  -71.26-159.00  78.00   50
 51  ω   -106.00 -81.00   0.50    0.40    --  -76.11-159.00  78.00   50
 52  ω   -118.00 -92.00   0.50    0.40    --  -76.11-125.00 -60.00   52
 53  ω   -121.00 -74.00   0.50    0.40    --  -76.11-125.00 -90.00   94
 54  ω   -120.00 -75.00   0.50    0.40    --  -76.11-125.00-150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0294701000
_diffrn_orient_matrix_UB_12      0.0748469000
_diffrn_orient_matrix_UB_13      0.0062981000
_diffrn_orient_matrix_UB_21      0.0063875000
_diffrn_orient_matrix_UB_22      0.0057712000
_diffrn_orient_matrix_UB_23      -0.0762778000
_diffrn_orient_matrix_UB_31      -0.1182087000
_diffrn_orient_matrix_UB_32      -0.0547674000
_diffrn_orient_matrix_UB_33      -0.0104066000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69706
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.346
_diffrn_reflns_theta_min         2.215
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.441
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.200
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       plate
_exptl_crystal_F_000             1750
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.034
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         17830
_refine_ls_number_restraints     1333
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0503P)²+1.2538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14821
_reflns_number_total             17830
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02997a2.cif
_cod_data_source_block           mk-533b
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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

 Adding full bibliography for 1567201--1567212.cif.
;
_cod_original_cell_volume        4531.68(9)
_cod_database_code               1567210
_shelx_shelxl_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C96 H234 K6 N10 O24 Si14 U4'
_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   0.707
_shelx_estimated_absorpt_t_min   0.226
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C52A-C49 = C49-C52B
 1.52 with sigma of 0.01
 C9-C12 = C9-C11
 1.52 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O43B)=Sof(O44B)=Sof(C52B)=Sof(H52D)=Sof(H52E)=Sof(H52F)=1-FVAR(1)
 Sof(O43A)=Sof(O44A)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(H52C)=FVAR(1)
6.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), 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), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C52A(H52A,H52B,H52C), C52B(H52D,H52E,H52F)
;
_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 2.016
_oxdiff_exptl_absorpt_empirical_full_min 0.404
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.34020(2) 0.29571(2) 0.25966(2) 0.03385(5) Uani 1 1 d . U . . .
U2 U 0.55911(2) 0.38892(2) 0.35939(2) 0.03469(5) Uani 1 1 d . U . . .
K1 K 0.47496(9) 0.16652(6) 0.32748(6) 0.0498(3) Uani 1 1 d . . . . .
K2 K 0.63829(9) 0.39191(6) 0.17924(5) 0.0487(3) Uani 1 1 d . . . . .
K3 K 0.36469(10) 0.45290(8) 0.45066(6) 0.0639(4) Uani 1 1 d . . . . .
Si1 Si 0.37270(11) 0.22188(8) 0.08599(7) 0.0465(3) Uani 1 1 d . U . . .
Si2 Si 0.20324(11) 0.09344(7) 0.33454(7) 0.0450(3) Uani 1 1 d . U . . .
Si3 Si 0.75910(11) 0.56538(8) 0.27999(7) 0.0446(3) Uani 1 1 d . U . . .
Si4 Si 0.30923(12) 0.44531(9) 0.16867(8) 0.0514(3) Uani 1 1 d . U . . .
Si5 Si 0.12355(13) 0.35872(11) 0.24630(9) 0.0613(4) Uani 1 1 d . U . . .
Si6 Si 0.74122(12) 0.28291(9) 0.37546(8) 0.0533(4) Uani 1 1 d . U . . .
Si7 Si 0.61193(13) 0.28665(9) 0.49140(8) 0.0555(4) Uani 1 1 d . U . . .
O1 O 0.3472(3) 0.24249(19) 0.16073(15) 0.0427(7) Uani 1 1 d . U . . .
O2 O 0.4802(3) 0.2969(2) 0.06784(16) 0.0506(8) Uani 1 1 d . U . . .
O3 O 0.3904(3) 0.1378(2) 0.07742(18) 0.0561(9) Uani 1 1 d . U . . .
O4 O 0.2820(3) 0.2150(2) 0.02879(18) 0.0617(10) Uani 1 1 d . U . . .
O21 O 0.2679(3) 0.17397(18) 0.30123(16) 0.0434(7) Uani 1 1 d . U . . .
O22 O 0.2959(3) 0.0716(2) 0.3744(2) 0.0591(9) Uani 1 1 d . U . . .
O23 O 0.1463(3) 0.0161(2) 0.2818(2) 0.0672(10) Uani 1 1 d . U . . .
O24 O 0.1138(3) 0.0984(2) 0.38276(18) 0.0517(8) Uani 1 1 d . U . . .
O41 O 0.6712(3) 0.48467(19) 0.29777(17) 0.0473(8) Uani 1 1 d . U . . .
O42 O 0.7842(3) 0.5490(2) 0.20327(18) 0.0604(9) Uani 1 1 d . U . . .
O43A O 0.8755(5) 0.5714(4) 0.3190(3) 0.0529(13) Uani 0.586(5) 1 d . U P A 1
O43B O 0.8564(7) 0.6236(5) 0.3259(5) 0.0538(14) Uani 0.414(5) 1 d . U P A 2
O44A O 0.7471(5) 0.6477(3) 0.3061(3) 0.0494(11) Uani 0.586(5) 1 d . U P A 1
O44B O 0.6960(7) 0.6253(5) 0.2541(5) 0.0503(14) Uani 0.414(5) 1 d . U P A 2
N1 N 0.3800(3) 0.3607(2) 0.34370(19) 0.0372(8) Uani 1 1 d . U . . .
N2 N 0.5125(3) 0.3172(2) 0.27881(18) 0.0359(8) Uani 1 1 d . U . . .
N3 N 0.5726(3) 0.4515(2) 0.43484(19) 0.0422(9) Uani 1 1 d . U . . .
N4 N 0.2425(3) 0.3696(3) 0.2166(2) 0.0493(9) Uani 1 1 d . U . . .
N5 N 0.6374(3) 0.2987(2) 0.4096(2) 0.0478(9) Uani 1 1 d . U . . .
C1 C 0.5183(5) 0.3175(4) 0.0018(3) 0.0631(13) Uani 1 1 d . U . . .
C2 C 0.6374(5) 0.3709(4) 0.0151(3) 0.081(2) Uani 1 1 d . U . . .
H2A H 0.671891 0.342408 0.041309 0.122 Uiso 1 1 calc R U . . .
H2B H 0.644892 0.421647 0.040214 0.122 Uiso 1 1 calc R U . . .
H2C H 0.670704 0.382295 -0.027688 0.122 Uiso 1 1 calc R U . . .
C3 C 0.5056(6) 0.2442(4) -0.0431(3) 0.087(2) Uani 1 1 d . U . . .
H3A H 0.430274 0.209730 -0.049900 0.130 Uiso 1 1 calc R U . . .
H3B H 0.543860 0.214338 -0.022495 0.130 Uiso 1 1 calc R U . . .
H3C H 0.534286 0.260555 -0.086485 0.130 Uiso 1 1 calc R U . . .
C4 C 0.4611(5) 0.3654(4) -0.0295(3) 0.0803(18) Uani 1 1 d . U . . .
H4A H 0.484889 0.377018 -0.074678 0.120 Uiso 1 1 calc R U . . .
H4B H 0.476712 0.416114 -0.001920 0.120 Uiso 1 1 calc R U . . .
H4C H 0.384620 0.333964 -0.032040 0.120 Uiso 1 1 calc R U . . .
C5 C 0.4468(5) 0.1040(3) 0.1195(3) 0.0629(12) Uani 1 1 d . U . . .
C6 C 0.5481(5) 0.1706(4) 0.1542(3) 0.0689(16) Uani 1 1 d . U . . .
H6A H 0.528231 0.209074 0.181994 0.103 Uiso 1 1 calc R U . . .
H6B H 0.594759 0.198821 0.120039 0.103 Uiso 1 1 calc R U . . .
H6C H 0.585123 0.145814 0.182493 0.103 Uiso 1 1 calc R U . . .
C7 C 0.4800(6) 0.0490(4) 0.0733(4) 0.085(2) Uani 1 1 d . U . . .
H7A H 0.530708 0.081203 0.042676 0.128 Uiso 1 1 calc R U . . .
H7B H 0.417637 0.010159 0.047346 0.128 Uiso 1 1 calc R U . . .
H7C H 0.513213 0.020061 0.099889 0.128 Uiso 1 1 calc R U . . .
C8 C 0.3749(5) 0.0587(4) 0.1722(3) 0.0722(17) Uani 1 1 d . U . . .
H8A H 0.349314 0.095342 0.197991 0.108 Uiso 1 1 calc R U . . .
H8B H 0.414678 0.038102 0.202492 0.108 Uiso 1 1 calc R U . . .
H8C H 0.314506 0.013522 0.150207 0.108 Uiso 1 1 calc R U . . .
C9 C 0.1768(5) 0.1599(4) 0.0143(4) 0.0874(18) Uani 1 1 d D U . . .
C10 C 0.1781(8) 0.0871(6) -0.0253(6) 0.158(4) Uani 1 1 d . U . . .
H10A H 0.106391 0.054191 -0.043846 0.237 Uiso 1 1 calc R U . . .
H10B H 0.203150 0.055479 0.003933 0.237 Uiso 1 1 calc R U . . .
H10C H 0.225634 0.103834 -0.061895 0.237 Uiso 1 1 calc R U . . .
C11 C 0.1214(7) 0.1951(5) -0.0304(5) 0.136(3) Uani 1 1 d D U . . .
H11A H 0.162958 0.213052 -0.069482 0.205 Uiso 1 1 calc R U . . .
H11B H 0.112824 0.241336 -0.006192 0.205 Uiso 1 1 calc R U . . .
H11C H 0.051610 0.154465 -0.045241 0.205 Uiso 1 1 calc R U . . .
C12 C 0.1263(7) 0.1258(8) 0.0736(4) 0.180(4) Uani 1 1 d D U . . .
H12A H 0.051624 0.092511 0.062052 0.270 Uiso 1 1 calc R U . . .
H12B H 0.131478 0.169396 0.107410 0.270 Uiso 1 1 calc R U . . .
H12C H 0.161679 0.092403 0.091709 0.270 Uiso 1 1 calc R U . . .
C13 C 0.4499(4) 0.4534(3) 0.1678(3) 0.0504(12) Uani 1 1 d . U . . .
H13A H 0.477239 0.454224 0.213754 0.076 Uiso 1 1 calc R U . . .
H13B H 0.492856 0.503219 0.148388 0.076 Uiso 1 1 calc R U . . .
H13C H 0.453180 0.406943 0.140776 0.076 Uiso 1 1 calc R U . . .
C14 C 0.3117(5) 0.5469(3) 0.2001(4) 0.0728(17) Uani 1 1 d . U . . .
H14A H 0.243058 0.549970 0.188920 0.109 Uiso 1 1 calc R U . . .
H14B H 0.367493 0.589089 0.178894 0.109 Uiso 1 1 calc R U . . .
H14C H 0.325973 0.554779 0.248836 0.109 Uiso 1 1 calc R U . . .
C15 C 0.4674(5) 0.2637(4) 0.5016(3) 0.0663(15) Uani 1 1 d . U . . .
H15A H 0.451432 0.310917 0.492370 0.099 Uiso 1 1 calc R U . . .
H15B H 0.450441 0.250236 0.547604 0.099 Uiso 1 1 calc R U . . .
H15C H 0.424962 0.217816 0.470147 0.099 Uiso 1 1 calc R U . . .
C16 C 0.7163(5) 0.1728(4) 0.3555(4) 0.0839(19) Uani 1 1 d . U . . .
H16A H 0.661758 0.150275 0.318753 0.126 Uiso 1 1 calc R U . . .
H16B H 0.692151 0.143471 0.395286 0.126 Uiso 1 1 calc R U . . .
H16C H 0.781915 0.167445 0.342141 0.126 Uiso 1 1 calc R U . . .
C17 C 0.6348(6) 0.1989(4) 0.5252(4) 0.0813(19) Uani 1 1 d . U . . .
H17A H 0.586669 0.148554 0.500968 0.122 Uiso 1 1 calc R U . . .
H17B H 0.621533 0.197730 0.573011 0.122 Uiso 1 1 calc R U . . .
H17C H 0.708257 0.204721 0.519201 0.122 Uiso 1 1 calc R U . . .
C18 C 0.8662(5) 0.3251(4) 0.4297(3) 0.0720(17) Uani 1 1 d . U . . .
H18A H 0.886404 0.383417 0.438862 0.108 Uiso 1 1 calc R U . . .
H18B H 0.922606 0.314580 0.406726 0.108 Uiso 1 1 calc R U . . .
H18C H 0.855267 0.299501 0.472056 0.108 Uiso 1 1 calc R U . . .
C19 C 0.2585(5) 0.4268(4) 0.0787(3) 0.0777(19) Uani 1 1 d . U . . .
H19A H 0.259352 0.375304 0.059891 0.117 Uiso 1 1 calc R U . . .
H19B H 0.303705 0.470501 0.053395 0.117 Uiso 1 1 calc R U . . .
H19C H 0.185825 0.424954 0.075791 0.117 Uiso 1 1 calc R U . . .
C21 C 0.2929(5) -0.0043(3) 0.3978(4) 0.0733(14) Uani 1 1 d . U . . .
C22 C 0.3869(7) 0.0194(5) 0.4467(5) 0.120(3) Uani 1 1 d . U . . .
H22A H 0.452008 0.043324 0.423197 0.181 Uiso 1 1 calc R U . . .
H22B H 0.387414 -0.028448 0.467323 0.181 Uiso 1 1 calc R U . . .
H22C H 0.382770 0.058854 0.481610 0.181 Uiso 1 1 calc R U . . .
C23 C 0.3056(7) -0.0565(4) 0.3377(4) 0.104(2) Uani 1 1 d . U . . .
H23A H 0.302974 -0.108169 0.352387 0.156 Uiso 1 1 calc R U . . .
H23B H 0.373852 -0.028598 0.318626 0.156 Uiso 1 1 calc R U . . .
H23C H 0.248166 -0.066152 0.303681 0.156 Uiso 1 1 calc R U . . .
C24 C 0.1921(6) -0.0492(4) 0.4295(4) 0.087(2) Uani 1 1 d . U . . .
H24A H 0.132886 -0.066041 0.395631 0.130 Uiso 1 1 calc R U . . .
H24B H 0.180588 -0.014092 0.465389 0.130 Uiso 1 1 calc R U . . .
H24C H 0.196619 -0.096916 0.448225 0.130 Uiso 1 1 calc R U . . .
C25 C 0.0408(6) -0.0223(4) 0.2492(4) 0.0806(16) Uani 1 1 d . U . . .
C26 C 0.0538(8) -0.0776(5) 0.1923(5) 0.126(3) Uani 1 1 d . U . . .
H26A H -0.015466 -0.109307 0.169635 0.189 Uiso 1 1 calc R U . . .
H26B H 0.084322 -0.114002 0.210422 0.189 Uiso 1 1 calc R U . . .
H26C H 0.101030 -0.045086 0.160210 0.189 Uiso 1 1 calc R U . . .
C27 C -0.0311(6) -0.0748(4) 0.2969(4) 0.104(3) Uani 1 1 d . U . . .
H27A H -0.103948 -0.096682 0.277260 0.155 Uiso 1 1 calc R U . . .
H27B H -0.027683 -0.042882 0.339165 0.155 Uiso 1 1 calc R U . . .
H27C H -0.008769 -0.119339 0.305526 0.155 Uiso 1 1 calc R U . . .
C28 C -0.0006(6) 0.0398(5) 0.2274(4) 0.105(2) Uani 1 1 d . U . . .
H28A H 0.040765 0.067878 0.191134 0.157 Uiso 1 1 calc R U . . .
H28B H 0.005707 0.078885 0.265514 0.157 Uiso 1 1 calc R U . . .
H28C H -0.075142 0.012992 0.211577 0.157 Uiso 1 1 calc R U . . .
C29 C 0.1038(4) 0.1500(3) 0.4387(3) 0.0515(11) Uani 1 1 d . U . . .
C30 C 0.1243(5) 0.1187(3) 0.5043(3) 0.0651(15) Uani 1 1 d . U . . .
H30A H 0.106719 0.148361 0.541833 0.098 Uiso 1 1 calc R U . . .
H30B H 0.199206 0.126428 0.509436 0.098 Uiso 1 1 calc R U . . .
H30C H 0.080306 0.061147 0.503892 0.098 Uiso 1 1 calc R U . . .
C31 C -0.0117(5) 0.1396(4) 0.4328(3) 0.0706(16) Uani 1 1 d . U . . .
H31A H -0.029855 0.162604 0.474066 0.106 Uiso 1 1 calc R U . . .
H31B H -0.056256 0.082011 0.425761 0.106 Uiso 1 1 calc R U . . .
H31C H -0.023512 0.167314 0.394695 0.106 Uiso 1 1 calc R U . . .
C32 C 0.1758(5) 0.2367(3) 0.4352(3) 0.0652(15) Uani 1 1 d . U . . .
H32A H 0.160584 0.255467 0.392729 0.098 Uiso 1 1 calc R U . . .
H32B H 0.249691 0.241347 0.437901 0.098 Uiso 1 1 calc R U . . .
H32C H 0.164131 0.269777 0.472654 0.098 Uiso 1 1 calc R U . . .
C35 C 0.0405(6) 0.3940(5) 0.1906(4) 0.100(2) Uani 1 1 d . U . . .
H35A H 0.067511 0.453093 0.195090 0.150 Uiso 1 1 calc R U . . .
H35B H -0.032939 0.372376 0.203633 0.150 Uiso 1 1 calc R U . . .
H35C H 0.043439 0.375098 0.143967 0.150 Uiso 1 1 calc R U . . .
C36 C 0.1375(5) 0.4143(4) 0.3300(4) 0.0816(19) Uani 1 1 d . U . . .
H36A H 0.163593 0.387880 0.363603 0.122 Uiso 1 1 calc R U . . .
H36B H 0.068447 0.414351 0.342003 0.122 Uiso 1 1 calc R U . . .
H36C H 0.187766 0.470012 0.328578 0.122 Uiso 1 1 calc R U . . .
C38 C 0.7722(5) 0.3266(4) 0.2928(3) 0.0680(16) Uani 1 1 d . U . . .
H38A H 0.710461 0.301494 0.261128 0.102 Uiso 1 1 calc R U . . .
H38B H 0.832573 0.316249 0.275338 0.102 Uiso 1 1 calc R U . . .
H38C H 0.789802 0.384884 0.298645 0.102 Uiso 1 1 calc R U . . .
C39 C 0.0466(5) 0.2498(4) 0.2564(3) 0.0714(16) Uani 1 1 d . U . . .
H39A H 0.034358 0.218813 0.212692 0.107 Uiso 1 1 calc R U . . .
H39B H -0.021508 0.243410 0.274796 0.107 Uiso 1 1 calc R U . . .
H39C H 0.086731 0.229906 0.287098 0.107 Uiso 1 1 calc R U . . .
C40 C 0.6927(5) 0.3745(4) 0.5503(3) 0.0654(14) Uani 1 1 d . U . . .
H40A H 0.698029 0.424562 0.531025 0.098 Uiso 1 1 calc R U . . .
H40B H 0.763721 0.374117 0.557770 0.098 Uiso 1 1 calc R U . . .
H40C H 0.658839 0.371131 0.593060 0.098 Uiso 1 1 calc R U . . .
C41 C 0.8589(5) 0.5947(4) 0.1589(3) 0.0695(14) Uani 1 1 d . U . . .
C42 C 0.7979(8) 0.5980(5) 0.0984(4) 0.144(4) Uani 1 1 d . U . . .
H42A H 0.728547 0.597237 0.110609 0.216 Uiso 1 1 calc R U . . .
H42B H 0.788139 0.551311 0.066900 0.216 Uiso 1 1 calc R U . . .
H42C H 0.836177 0.647736 0.077325 0.216 Uiso 1 1 calc R U . . .
C43 C 0.9273(7) 0.5473(6) 0.1489(7) 0.158(3) Uani 1 1 d . U . . .
H43A H 1.001100 0.584308 0.146757 0.237 Uiso 1 1 calc R U . . .
H43B H 0.904229 0.512653 0.106915 0.237 Uiso 1 1 calc R U . . .
H43C H 0.921578 0.513848 0.186432 0.237 Uiso 1 1 calc R U . . .
C44 C 0.9248(5) 0.6796(4) 0.1867(3) 0.0781(19) Uani 1 1 d . U . . .
H44A H 0.979600 0.705110 0.155800 0.117 Uiso 1 1 calc R U . . .
H44B H 0.958281 0.678403 0.230386 0.117 Uiso 1 1 calc R U . . .
H44C H 0.879339 0.710494 0.192070 0.117 Uiso 1 1 calc R U . . .
C45 C 0.9246(5) 0.6034(4) 0.3790(3) 0.0649(13) Uani 1 1 d . U . . .
C46 C 0.9954(7) 0.5578(5) 0.3795(6) 0.132(3) Uani 1 1 d . U . . .
H46A H 0.999364 0.536721 0.333651 0.198 Uiso 1 1 calc R U . . .
H46B H 0.967167 0.512856 0.407773 0.198 Uiso 1 1 calc R U . . .
H46C H 1.066326 0.593689 0.397318 0.198 Uiso 1 1 calc R U . . .
C47 C 0.8539(6) 0.5756(5) 0.4373(3) 0.0850(19) Uani 1 1 d . U . . .
H47A H 0.819370 0.516598 0.432779 0.128 Uiso 1 1 calc R U . . .
H47B H 0.799817 0.599168 0.436870 0.128 Uiso 1 1 calc R U . . .
H47C H 0.896943 0.593012 0.479647 0.128 Uiso 1 1 calc R U . . .
C48 C 0.9933(6) 0.6925(4) 0.3881(4) 0.093(2) Uani 1 1 d . U . . .
H48A H 1.044642 0.702682 0.426242 0.140 Uiso 1 1 calc R U . . .
H48B H 0.948745 0.723553 0.396615 0.140 Uiso 1 1 calc R U . . .
H48C H 1.031149 0.708928 0.347395 0.140 Uiso 1 1 calc R U . . .
C49 C 0.6559(5) 0.6734(3) 0.2976(3) 0.0586(11) Uani 1 1 d D U . . .
C50 C 0.5625(5) 0.6176(3) 0.3312(3) 0.0663(15) Uani 1 1 d . U . . .
H50A H 0.530483 0.566386 0.303421 0.099 Uiso 1 1 calc R U . . .
H50B H 0.510171 0.642342 0.336848 0.099 Uiso 1 1 calc R U . . .
H50C H 0.586148 0.607571 0.375198 0.099 Uiso 1 1 calc R U . . .
C51 C 0.7112(6) 0.7505(4) 0.3407(4) 0.102(2) Uani 1 1 d . U . . .
H51A H 0.665176 0.781145 0.343846 0.152 Uiso 1 1 calc R U . . .
H51B H 0.777038 0.782628 0.320762 0.152 Uiso 1 1 calc R U . . .
H51C H 0.727668 0.738226 0.385613 0.152 Uiso 1 1 calc R U . . .
C52A C 0.6417(10) 0.6822(8) 0.2247(4) 0.073(2) Uani 0.586(5) 1 d D U P A 1
H52A H 0.639159 0.633354 0.198521 0.109 Uiso 0.586(5) 1 calc R U P A 1
H52B H 0.701186 0.728865 0.211595 0.109 Uiso 0.586(5) 1 calc R U P A 1
H52C H 0.575382 0.690095 0.216137 0.109 Uiso 0.586(5) 1 calc R U P A 1
C52B C 0.6063(13) 0.7061(10) 0.2425(7) 0.072(3) Uani 0.414(5) 1 d D U P A 2
H52D H 0.565433 0.661752 0.209255 0.108 Uiso 0.414(5) 1 calc R U P A 2
H52E H 0.662405 0.747090 0.220596 0.108 Uiso 0.414(5) 1 calc R U P A 2
H52F H 0.559269 0.730129 0.262488 0.108 Uiso 0.414(5) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
0 0 1 0.0114
0 0 -1 0.0189
0 1 0 0.0365
0 -1 0 0.0376
-1 0 0 0.0639
1 0 0 0.0835
-2 1 0 0.0591
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 62.926(16) . . ?
U2 U1 K2 59.164(14) . . ?
U2 U1 K3 54.342(16) . . ?
K1 U1 K2 78.37(2) . . ?
K1 U1 K3 97.76(2) . . ?
K2 U1 K3 105.42(2) . . ?
O1 U1 U2 121.17(9) . . ?
O1 U1 K1 87.64(9) . . ?
O1 U1 K2 65.95(9) . . ?
O1 U1 K3 168.81(9) . . ?
O1 U1 O21 92.64(12) . . ?
O1 U1 N2 88.34(12) . . ?
O1 U1 N4 91.89(14) . . ?
O21 U1 U2 102.87(8) . . ?
O21 U1 K1 50.86(9) . . ?
O21 U1 K2 126.31(9) . . ?
O21 U1 K3 98.38(8) . . ?
O21 U1 N4 125.03(13) . . ?
N1 U1 U2 42.19(11) . . ?
N1 U1 K1 87.74(11) . . ?
N1 U1 K2 96.20(11) . . ?
N1 U1 K3 12.46(11) . . ?
N1 U1 O1 162.12(14) . . ?
N1 U1 O21 97.79(13) . . ?
N1 U1 N2 75.78(15) . . ?
N1 U1 N4 93.93(15) . . ?
N2 U1 U2 33.70(9) . . ?
N2 U1 K1 48.07(9) . . ?
N2 U1 K2 36.82(10) . . ?
N2 U1 K3 88.03(9) . . ?
N2 U1 O21 98.79(13) . . ?
N2 U1 N4 136.09(14) . . ?
N4 U1 U2 120.65(10) . . ?
N4 U1 K1 175.81(10) . . ?
N4 U1 K2 105.23(10) . . ?
N4 U1 K3 83.43(10) . . ?
U1 U2 K1 63.998(18) . . ?
U1 U2 K2 71.730(17) . . ?
U1 U2 K3 134.550(17) . 2_666 ?
U1 U2 K3 79.197(17) . . ?
K1 U2 K2 84.14(2) . . ?
K1 U2 K3 113.97(3) . . ?
K1 U2 K3 131.27(3) . 2_666 ?
K2 U2 K3 140.30(2) . 2_666 ?
K3 U2 K2 134.12(3) . . ?
K3 U2 K3 55.35(3) . 2_666 ?
O41 U2 U1 105.30(8) . . ?
O41 U2 K1 126.48(9) . . ?
O41 U2 K2 45.48(8) . . ?
O41 U2 K3 94.87(8) . 2_666 ?
O41 U2 K3 114.70(9) . . ?
O41 U2 N1 117.40(13) . . ?
O41 U2 N5 114.89(13) . . ?
N1 U2 U1 33.97(9) . . ?
N1 U2 K1 83.48(9) . . ?
N1 U2 K2 100.88(9) . . ?
N1 U2 K3 100.62(9) . 2_666 ?
N1 U2 K3 45.32(9) . . ?
N1 U2 N5 125.06(13) . . ?
N2 U2 U1 40.44(11) . . ?
N2 U2 K1 47.52(11) . . ?
N2 U2 K2 43.76(11) . . ?
N2 U2 K3 174.70(11) . 2_666 ?
N2 U2 K3 119.61(11) . . ?
N2 U2 O41 88.90(14) . . ?
N2 U2 N1 74.29(14) . . ?
N2 U2 N5 91.23(15) . . ?
N3 U2 U1 127.25(13) . . ?
N3 U2 K1 131.52(13) . . ?
N3 U2 K2 143.15(13) . . ?
N3 U2 K3 48.05(14) . . ?
N3 U2 K3 7.31(13) . 2_666 ?
N3 U2 O41 97.86(15) . . ?
N3 U2 N1 93.34(16) . . ?
N3 U2 N2 167.59(17) . . ?
N3 U2 N5 95.29(16) . . ?
N5 U2 U1 115.51(9) . . ?
N5 U2 K1 51.68(9) . . ?
N5 U2 K2 103.61(10) . . ?
N5 U2 K3 90.56(10) . 2_666 ?
N5 U2 K3 120.92(10) . . ?
U1 K1 K2 54.71(2) . . ?
U1 K1 Si7 102.44(3) . . ?
U2 K1 U1 53.076(14) . . ?
U2 K1 K2 48.552(17) . . ?
U2 K1 Si7 55.70(3) . . ?
Si2 K1 U1 64.17(3) . . ?
Si2 K1 U2 104.35(4) . . ?
Si2 K1 K2 116.98(4) . . ?
Si2 K1 Si6 158.04(5) . . ?
Si2 K1 Si7 111.13(5) . . ?
Si6 K1 U1 110.60(4) . . ?
Si6 K1 U2 61.05(3) . . ?
Si6 K1 K2 67.27(3) . . ?
Si6 K1 Si7 47.60(4) . . ?
Si7 K1 K2 96.00(3) . . ?
O21 K1 U1 36.99(6) . . ?
O21 K1 U2 82.84(6) . . ?
O21 K1 K2 90.20(7) . . ?
O21 K1 Si2 27.25(6) . . ?
O21 K1 Si6 143.87(7) . . ?
O21 K1 Si7 112.01(7) . . ?
O21 K1 N5 119.20(11) . . ?
O22 K1 U1 90.71(8) . . ?
O22 K1 U2 119.02(9) . . ?
O22 K1 K2 144.66(9) . . ?
O22 K1 Si2 27.75(8) . . ?
O22 K1 Si6 142.43(10) . . ?
O22 K1 Si7 98.90(10) . . ?
O22 K1 O21 54.50(10) . . ?
O22 K1 N2 125.71(12) . . ?
O22 K1 N5 123.11(13) . . ?
N2 K1 U1 36.67(8) . . ?
N2 K1 U2 30.43(7) . . ?
N2 K1 K2 24.65(8) . . ?
N2 K1 Si2 100.56(8) . . ?
N2 K1 Si6 75.13(8) . . ?
N2 K1 Si7 85.56(8) . . ?
N2 K1 O21 73.57(10) . . ?
N2 K1 N5 67.54(11) . . ?
N5 K1 U1 95.01(8) . . ?
N5 K1 U2 42.05(8) . . ?
N5 K1 K2 72.58(9) . . ?
N5 K1 Si2 129.40(10) . . ?
N5 K1 Si6 28.88(9) . . ?
N5 K1 Si7 24.89(9) . . ?
U1 K2 K1 46.926(17) . . ?
U2 K2 U1 49.106(13) . . ?
U2 K2 K1 47.307(18) . . ?
Si3 K2 U1 101.86(4) . . ?
Si3 K2 U2 63.44(3) . . ?
Si3 K2 K1 107.84(4) . . ?
O2 K2 U1 72.02(7) . . ?
O2 K2 U2 120.66(7) . . ?
O2 K2 K1 89.41(7) . . ?
O2 K2 Si3 150.21(9) . . ?
O41 K2 U1 78.31(7) . . ?
O41 K2 U2 36.67(7) . . ?
O41 K2 K1 82.43(7) . . ?
O41 K2 Si3 26.80(7) . . ?
O41 K2 O2 145.76(11) . . ?
O41 K2 O42 54.81(10) . . ?
O41 K2 N2 65.47(10) . . ?
O42 K2 U1 126.19(9) . . ?
O42 K2 U2 91.38(8) . . ?
O42 K2 K1 133.43(8) . . ?
O42 K2 Si3 28.01(8) . . ?
O42 K2 O2 136.01(11) . . ?
N2 K2 U1 29.43(8) . . ?
N2 K2 U2 29.02(7) . . ?
N2 K2 K1 25.21(8) . . ?
N2 K2 Si3 92.27(8) . . ?
N2 K2 O2 94.20(10) . . ?
N2 K2 O42 120.27(11) . . ?
U2 K3 U1 171.11(3) 2_666 . ?
U2 K3 U1 46.461(12) . . ?
U2 K3 U2 124.65(3) . 2_666 ?
U2 K3 K3 71.55(4) . 2_666 ?
K3 K3 U1 118.01(4) 2_666 . ?
K3 K3 U2 53.10(3) 2_666 2_666 ?
N1 K3 U1 8.90(8) . . ?
N1 K3 U2 37.78(8) . . ?
N1 K3 U2 162.29(9) . 2_666 ?
N1 K3 K3 109.28(10) . 2_666 ?
N1 K3 N3 65.23(11) . . ?
N3 K3 U1 166.25(10) 2_666 . ?
N3 K3 U1 73.93(8) . . ?
N3 K3 U2 97.18(8) . 2_666 ?
N3 K3 U2 4.86(9) 2_666 2_666 ?
N3 K3 U2 119.79(10) 2_666 . ?
N3 K3 U2 27.47(7) . . ?
N3 K3 K3 48.25(9) 2_666 2_666 ?
N3 K3 K3 44.08(8) . 2_666 ?
N3 K3 N1 157.44(13) 2_666 . ?
N3 K3 N3 92.33(12) 2_666 . ?
O1 Si1 O2 107.23(17) . . ?
O1 Si1 O3 112.56(19) . . ?
O1 Si1 O4 114.8(2) . . ?
O3 Si1 O2 110.1(2) . . ?
O3 Si1 O4 106.0(2) . . ?
O4 Si1 O2 106.0(2) . . ?
O21 Si2 K1 57.27(13) . . ?
O21 Si2 O22 103.88(19) . . ?
O21 Si2 O23 114.4(2) . . ?
O21 Si2 O24 115.51(19) . . ?
O22 Si2 K1 47.86(13) . . ?
O23 Si2 K1 111.59(17) . . ?
O23 Si2 O22 103.6(2) . . ?
O24 Si2 K1 140.47(14) . . ?
O24 Si2 O22 112.6(2) . . ?
O24 Si2 O23 106.3(2) . . ?
O41 Si3 K2 51.85(13) . . ?
O41 Si3 O42 105.55(18) . . ?
O41 Si3 O43A 107.0(3) . . ?
O41 Si3 O43B 127.7(4) . . ?
O41 Si3 O44A 117.1(3) . . ?
O41 Si3 O44B 106.9(3) . . ?
O42 Si3 K2 53.72(12) . . ?
O42 Si3 O43A 99.1(3) . . ?
O42 Si3 O44B 89.7(3) . . ?
O43A Si3 K2 113.2(2) . . ?
O43B Si3 K2 150.3(4) . . ?
O43B Si3 O42 115.1(4) . . ?
O43B Si3 O44B 104.8(4) . . ?
O44A Si3 K2 142.7(2) . . ?
O44A Si3 O42 121.5(3) . . ?
O44A Si3 O43A 104.2(3) . . ?
O44B Si3 K2 102.6(3) . . ?
N4 Si4 C13 108.2(2) . . ?
N4 Si4 C14 114.2(3) . . ?
N4 Si4 C19 113.8(2) . . ?
C13 Si4 C14 107.3(3) . . ?
C13 Si4 C19 105.7(3) . . ?
C19 Si4 C14 107.1(3) . . ?
N4 Si5 C35 114.0(3) . . ?
N4 Si5 C36 112.0(3) . . ?
N4 Si5 C39 109.3(3) . . ?
C36 Si5 C35 106.8(4) . . ?
C36 Si5 C39 107.1(3) . . ?
C39 Si5 C35 107.4(3) . . ?
N5 Si6 K1 56.15(15) . . ?
N5 Si6 C16 113.5(3) . . ?
N5 Si6 C18 113.9(3) . . ?
N5 Si6 C38 112.5(2) . . ?
C16 Si6 K1 67.4(2) . . ?
C18 Si6 K1 158.5(2) . . ?
C18 Si6 C16 105.7(3) . . ?
C18 Si6 C38 106.8(3) . . ?
C38 Si6 K1 94.60(19) . . ?
C38 Si6 C16 103.5(3) . . ?
N5 Si7 K1 46.58(15) . . ?
N5 Si7 C15 109.1(2) . . ?
N5 Si7 C17 114.7(3) . . ?
N5 Si7 C40 114.5(3) . . ?
C15 Si7 K1 75.7(2) . . ?
C15 Si7 C17 104.3(3) . . ?
C17 Si7 K1 93.5(2) . . ?
C40 Si7 K1 159.3(2) . . ?
C40 Si7 C15 109.5(3) . . ?
C40 Si7 C17 104.2(3) . . ?
Si1 O1 U1 167.4(2) . . ?
Si1 O2 K2 118.93(16) . . ?
C1 O2 K2 112.7(3) . . ?
C1 O2 Si1 127.7(3) . . ?
C5 O3 Si1 131.3(3) . . ?
C9 O4 Si1 133.1(4) . . ?
U1 O21 K1 92.15(10) . . ?
Si2 O21 U1 170.9(2) . . ?
Si2 O21 K1 95.48(16) . . ?
Si2 O22 K1 104.39(17) . . ?
C21 O22 K1 117.2(3) . . ?
C21 O22 Si2 130.5(4) . . ?
C25 O23 Si2 134.6(4) . . ?
C29 O24 Si2 138.5(3) . . ?
U2 O41 K2 97.85(11) . . ?
Si3 O41 U2 160.5(2) . . ?
Si3 O41 K2 101.35(16) . . ?
Si3 O42 K2 98.27(16) . . ?
C41 O42 K2 127.4(3) . . ?
C41 O42 Si3 134.2(4) . . ?
C45 O43A Si3 133.7(6) . . ?
C45 O43B Si3 129.4(6) . . ?
C49 O44A Si3 130.1(4) . . ?
C49 O44B Si3 125.5(6) . . ?
U1 N1 U2 103.84(16) . . ?
U1 N1 K3 158.64(19) . . ?
U2 N1 K3 96.90(13) . . ?
U1 N2 K1 95.26(12) . . ?
U1 N2 K2 113.75(15) . . ?
U2 N2 U1 105.85(16) . . ?
U2 N2 K1 102.06(15) . . ?
U2 N2 K2 107.23(14) . . ?
K2 N2 K1 130.14(14) . . ?
U2 N3 K3 167.8(2) . 2_666 ?
U2 N3 K3 104.48(17) . . ?
K3 N3 K3 87.67(12) 2_666 . ?
Si4 N4 U1 116.2(2) . . ?
Si5 N4 U1 120.1(2) . . ?
Si5 N4 Si4 122.5(3) . . ?
U2 N5 K1 86.27(12) . . ?
Si6 N5 U2 121.1(2) . . ?
Si6 N5 K1 94.97(18) . . ?
Si7 N5 U2 112.9(2) . . ?
Si7 N5 K1 108.5(2) . . ?
Si7 N5 Si6 122.0(3) . . ?
O2 C1 C2 104.6(4) . . ?
O2 C1 C3 111.8(5) . . ?
O2 C1 C4 109.9(5) . . ?
C3 C1 C2 109.9(6) . . ?
C3 C1 C4 110.5(6) . . ?
C4 C1 C2 109.9(5) . . ?
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 111.2(5) . . ?
O3 C5 C7 105.8(5) . . ?
O3 C5 C8 109.5(5) . . ?
C7 C5 C6 108.4(5) . . ?
C7 C5 C8 112.2(5) . . ?
C8 C5 C6 109.8(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C10 109.0(7) . . ?
O4 C9 C11 109.4(6) . . ?
C11 C9 C10 105.0(7) . . ?
C12 C9 O4 112.3(6) . . ?
C12 C9 C10 101.7(9) . . ?
C12 C9 C11 118.6(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si4 C13 H13A 109.5 . . ?
Si4 C13 H13B 109.5 . . ?
Si4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
Si4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si7 C15 H15A 109.5 . . ?
Si7 C15 H15B 109.5 . . ?
Si7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si7 C17 H17A 109.5 . . ?
Si7 C17 H17B 109.5 . . ?
Si7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O22 C21 C22 104.6(5) . . ?
O22 C21 C23 108.2(6) . . ?
O22 C21 C24 112.6(5) . . ?
C22 C21 C23 110.3(7) . . ?
C24 C21 C22 111.7(7) . . ?
C24 C21 C23 109.4(6) . . ?
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 104.2(6) . . ?
O23 C25 C27 108.7(6) . . ?
O23 C25 C28 111.0(5) . . ?
C27 C25 C26 107.3(6) . . ?
C27 C25 C28 110.6(7) . . ?
C28 C25 C26 114.7(7) . . ?
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 109.7(5) . . ?
O24 C29 C31 103.8(4) . . ?
O24 C29 C32 112.1(4) . . ?
C31 C29 C30 108.5(5) . . ?
C32 C29 C30 111.1(5) . . ?
C32 C29 C31 111.3(5) . . ?
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 . . ?
Si5 C35 H35A 109.5 . . ?
Si5 C35 H35B 109.5 . . ?
Si5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si5 C36 H36A 109.5 . . ?
Si5 C36 H36B 109.5 . . ?
Si5 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si6 C38 H38A 109.5 . . ?
Si6 C38 H38B 109.5 . . ?
Si6 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si5 C39 H39A 109.5 . . ?
Si5 C39 H39B 109.5 . . ?
Si5 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
K3 C40 H40A 28.6 2_666 . ?
K3 C40 H40B 124.9 2_666 . ?
K3 C40 H40C 81.2 2_666 . ?
Si7 C40 K3 117.4(2) . 2_666 ?
Si7 C40 H40A 109.5 . . ?
Si7 C40 H40B 109.5 . . ?
Si7 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O42 C41 C42 106.5(6) . . ?
O42 C41 C43 102.6(6) . . ?
O42 C41 C44 114.1(5) . . ?
C42 C41 C43 114.7(9) . . ?
C42 C41 C44 108.7(6) . . ?
C43 C41 C44 110.2(7) . . ?
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 . . ?
O43A C45 C46 96.3(7) . . ?
O43A C45 C47 113.3(5) . . ?
O43A C45 C48 119.2(6) . . ?
C46 C45 O43B 136.3(7) . . ?
C46 C45 C47 105.3(7) . . ?
C46 C45 C48 107.9(6) . . ?
C47 C45 O43B 105.5(6) . . ?
C48 C45 O43B 87.9(5) . . ?
C48 C45 C47 112.4(6) . . ?
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 . . ?
O44A C49 C50 109.5(5) . . ?
O44A C49 C51 92.4(5) . . ?
O44B C49 C50 108.4(5) . . ?
O44B C49 C51 131.6(6) . . ?
O44B C49 C52B 97.4(8) . . ?
C50 C49 C52B 104.2(8) . . ?
C51 C49 C50 111.0(5) . . ?
C51 C49 C52B 98.9(8) . . ?
C52A C49 O44A 107.3(7) . . ?
C52A C49 C50 117.8(7) . . ?
C52A C49 C51 115.7(7) . . ?
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 C52A H52A 109.5 . . ?
C49 C52A H52B 109.5 . . ?
C49 C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C49 C52B H52D 109.5 . . ?
C49 C52B H52E 109.5 . . ?
C49 C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 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 3.3404(2) . ?
U1 K1 3.7555(11) . ?
U1 K2 4.1962(11) . ?
U1 K3 4.5265(10) . ?
U1 O1 2.162(3) . ?
U1 O21 2.261(3) . ?
U1 N1 1.922(4) . ?
U1 N2 2.253(4) . ?
U1 N4 2.388(4) . ?
U2 K1 3.7206(10) . ?
U2 K2 3.7943(11) . ?
U2 K3 3.7442(12) . ?
U2 K3 4.4413(10) 2_666 ?
U2 O41 2.287(3) . ?
U2 N1 2.311(4) . ?
U2 N2 1.927(3) . ?
U2 N3 1.784(4) . ?
U2 N5 2.497(4) . ?
K1 K2 5.0357(16) . ?
K1 Si2 3.4494(18) . ?
K1 Si6 3.5091(18) . ?
K1 Si7 3.8186(19) . ?
K1 O21 2.915(4) . ?
K1 O22 2.641(4) . ?
K1 N2 2.806(4) . ?
K1 N5 2.925(4) . ?
K2 Si3 3.4049(16) . ?
K2 O2 2.997(3) . ?
K2 O41 2.731(3) . ?
K2 O42 2.774(3) . ?
K2 N2 2.747(4) . ?
K3 K3 3.852(2) 2_666 ?
K3 N1 2.682(4) . ?
K3 N3 2.682(4) 2_666 ?
K3 N3 2.876(4) . ?
Si1 O1 1.598(3) . ?
Si1 O2 1.646(4) . ?
Si1 O3 1.616(4) . ?
Si1 O4 1.625(4) . ?
Si2 O21 1.587(3) . ?
Si2 O22 1.658(4) . ?
Si2 O23 1.610(4) . ?
Si2 O24 1.604(4) . ?
Si3 O41 1.566(3) . ?
Si3 O42 1.616(4) . ?
Si3 O43A 1.713(6) . ?
Si3 O43B 1.568(8) . ?
Si3 O44A 1.604(6) . ?
Si3 O44B 1.707(9) . ?
Si4 N4 1.700(4) . ?
Si4 C13 1.872(5) . ?
Si4 C14 1.878(6) . ?
Si4 C19 1.873(6) . ?
Si5 N4 1.693(5) . ?
Si5 C35 1.868(7) . ?
Si5 C36 1.860(7) . ?
Si5 C39 1.868(7) . ?
Si6 N5 1.701(5) . ?
Si6 C16 1.889(6) . ?
Si6 C18 1.864(6) . ?
Si6 C38 1.870(6) . ?
Si7 N5 1.695(5) . ?
Si7 C15 1.878(6) . ?
Si7 C17 1.882(6) . ?
Si7 C40 1.860(6) . ?
O2 C1 1.455(6) . ?
O3 C5 1.433(7) . ?
O4 C9 1.412(7) . ?
O22 C21 1.457(6) . ?
O23 C25 1.453(7) . ?
O24 C29 1.450(6) . ?
O42 C41 1.422(7) . ?
O43A C45 1.338(8) . ?
O43B C45 1.540(11) . ?
O44A C49 1.491(8) . ?
O44B C49 1.446(10) . ?
C1 C2 1.550(8) . ?
C1 C3 1.494(8) . ?
C1 C4 1.513(9) . ?
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 1.554(8) . ?
C5 C7 1.509(7) . ?
C5 C8 1.521(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.489(12) . ?
C9 C11 1.474(7) . ?
C9 C12 1.445(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.499(10) . ?
C21 C23 1.529(10) . ?
C21 C24 1.494(9) . ?
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 1.520(10) . ?
C25 C27 1.498(9) . ?
C25 C28 1.510(10) . ?
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 1.521(7) . ?
C29 C31 1.516(8) . ?
C29 C32 1.504(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.467(10) . ?
C41 C43 1.492(11) . ?
C41 C44 1.506(8) . ?
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 1.485(10) . ?
C45 C47 1.525(9) . ?
C45 C48 1.515(8) . ?
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 1.504(8) . ?
C49 C51 1.499(8) . ?
C49 C52A 1.493(8) . ?
C49 C52B 1.537(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 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 U2 N3 K3 0.2(2) . . . . ?
U1 U2 N3 K3 177.7(9) . . . 2_666 ?
K1 U2 N3 K3 -86.21(17) . . . . ?
K1 U2 N3 K3 91.3(10) . . . 2_666 ?
K1 Si2 O22 C21 -147.0(6) . . . . ?
K1 Si2 O23 C25 -157.7(5) . . . . ?
K1 Si2 O24 C29 18.6(6) . . . . ?
K1 Si6 N5 U2 -88.6(2) . . . . ?
K1 Si6 N5 Si7 115.5(3) . . . . ?
K1 Si7 N5 U2 93.9(2) . . . . ?
K1 Si7 N5 Si6 -108.5(3) . . . . ?
K1 Si7 C40 K3 49.9(7) . . . 2_666 ?
K1 O22 C21 C22 52.7(7) . . . . ?
K1 O22 C21 C23 -64.8(6) . . . . ?
K1 O22 C21 C24 174.2(5) . . . . ?
K2 U2 N3 K3 -71.3(10) . . . 2_666 ?
K2 U2 N3 K3 111.19(18) . . . . ?
K2 Si3 O41 U2 168.9(8) . . . . ?
K2 Si3 O42 C41 -177.1(7) . . . . ?
K2 Si3 O43A C45 -146.0(6) . . . . ?
K2 Si3 O43B C45 -42.2(13) . . . . ?
K2 Si3 O44A C49 8.9(9) . . . . ?
K2 Si3 O44B C49 134.2(6) . . . . ?
K2 O2 C1 C2 10.5(6) . . . . ?
K2 O2 C1 C3 129.4(5) . . . . ?
K2 O2 C1 C4 -107.4(4) . . . . ?
K2 O42 C41 C42 58.3(8) . . . . ?
K2 O42 C41 C43 -62.6(8) . . . . ?
K2 O42 C41 C44 178.2(4) . . . . ?
K3 U2 N3 K3 -177.5(11) 2_666 . . . ?
K3 U2 N3 K3 177.5(11) . . . 2_666 ?
Si1 O2 C1 C2 -160.3(4) . . . . ?
Si1 O2 C1 C3 -41.3(8) . . . . ?
Si1 O2 C1 C4 81.8(6) . . . . ?
Si1 O3 C5 C6 -35.8(7) . . . . ?
Si1 O3 C5 C7 -153.2(4) . . . . ?
Si1 O3 C5 C8 85.6(6) . . . . ?
Si1 O4 C9 C10 -82.0(8) . . . . ?
Si1 O4 C9 C11 163.7(6) . . . . ?
Si1 O4 C9 C12 29.9(12) . . . . ?
Si2 O22 C21 C22 -163.6(5) . . . . ?
Si2 O22 C21 C23 78.9(7) . . . . ?
Si2 O22 C21 C24 -42.2(9) . . . . ?
Si2 O23 C25 C26 164.9(5) . . . . ?
Si2 O23 C25 C27 -81.0(8) . . . . ?
Si2 O23 C25 C28 40.9(9) . . . . ?
Si2 O24 C29 C30 -92.2(6) . . . . ?
Si2 O24 C29 C31 152.0(5) . . . . ?
Si2 O24 C29 C32 31.7(8) . . . . ?
Si3 O42 C41 C42 -125.4(7) . . . . ?
Si3 O42 C41 C43 113.7(7) . . . . ?
Si3 O42 C41 C44 -5.4(9) . . . . ?
Si3 O43A C45 C46 161.7(7) . . . . ?
Si3 O43A C45 C47 52.0(9) . . . . ?
Si3 O43A C45 C48 -83.8(9) . . . . ?
Si3 O43B C45 C46 62.3(13) . . . . ?
Si3 O43B C45 C47 -71.0(10) . . . . ?
Si3 O43B C45 C48 176.3(8) . . . . ?
Si3 O44A C49 C50 62.6(8) . . . . ?
Si3 O44A C49 C51 175.9(6) . . . . ?
Si3 O44A C49 C52A -66.3(8) . . . . ?
Si3 O44B C49 C50 -69.5(8) . . . . ?
Si3 O44B C49 C51 73.8(10) . . . . ?
Si3 O44B C49 C52B -177.3(9) . . . . ?
O1 Si1 O2 K2 28.2(3) . . . . ?
O1 Si1 O2 C1 -161.6(5) . . . . ?
O1 Si1 O3 C5 -42.4(5) . . . . ?
O1 Si1 O4 C9 -67.0(6) . . . . ?
O2 Si1 O1 U1 7.9(11) . . . . ?
O2 Si1 O3 C5 77.2(5) . . . . ?
O2 Si1 O4 C9 174.9(6) . . . . ?
O3 Si1 O1 U1 129.2(10) . . . . ?
O3 Si1 O2 K2 -94.6(2) . . . . ?
O3 Si1 O2 C1 75.6(5) . . . . ?
O3 Si1 O4 C9 57.9(6) . . . . ?
O4 Si1 O1 U1 -109.5(10) . . . . ?
O4 Si1 O2 K2 151.2(2) . . . . ?
O4 Si1 O2 C1 -38.6(5) . . . . ?
O4 Si1 O3 C5 -168.6(5) . . . . ?
O21 Si2 O22 K1 -12.9(2) . . . . ?
O21 Si2 O22 C21 -159.9(5) . . . . ?
O21 Si2 O23 C25 -95.0(6) . . . . ?
O21 Si2 O24 C29 -50.1(6) . . . . ?
O22 Si2 O21 K1 11.36(19) . . . . ?
O22 Si2 O23 C25 152.6(6) . . . . ?
O22 Si2 O24 C29 69.0(5) . . . . ?
O23 Si2 O21 K1 -100.9(2) . . . . ?
O23 Si2 O22 K1 106.92(19) . . . . ?
O23 Si2 O22 C21 -40.1(6) . . . . ?
O23 Si2 O24 C29 -178.1(5) . . . . ?
O24 Si2 O21 K1 135.17(17) . . . . ?
O24 Si2 O22 K1 -138.59(17) . . . . ?
O24 Si2 O22 C21 74.4(6) . . . . ?
O24 Si2 O23 C25 33.7(6) . . . . ?
O41 U2 N3 K3 -66.2(10) . . . 2_666 ?
O41 U2 N3 K3 116.30(14) . . . . ?
O41 Si3 O42 K2 1.5(2) . . . . ?
O41 Si3 O42 C41 -175.5(6) . . . . ?
O41 Si3 O43A C45 -90.9(7) . . . . ?
O41 Si3 O43B C45 35.1(11) . . . . ?
O41 Si3 O44A C49 -52.8(7) . . . . ?
O41 Si3 O44B C49 80.6(7) . . . . ?
O42 Si3 O41 U2 167.4(6) . . . . ?
O42 Si3 O41 K2 -1.6(2) . . . . ?
O42 Si3 O43A C45 159.7(7) . . . . ?
O42 Si3 O43B C45 -102.3(8) . . . . ?
O42 Si3 O44A C49 79.0(6) . . . . ?
O42 Si3 O44B C49 -173.2(7) . . . . ?
O43A Si3 O41 U2 62.5(7) . . . . ?
O43A Si3 O41 K2 -106.4(3) . . . . ?
O43A Si3 O42 K2 112.2(2) . . . . ?
O43A Si3 O42 C41 -64.9(6) . . . . ?
O43A Si3 O44A C49 -170.8(6) . . . . ?
O43B Si3 O41 U2 26.8(9) . . . . ?
O43B Si3 O41 K2 -142.1(5) . . . . ?
O43B Si3 O42 K2 147.8(4) . . . . ?
O43B Si3 O42 C41 -29.2(7) . . . . ?
O43B Si3 O44B C49 -57.3(8) . . . . ?
O44A Si3 O41 U2 -53.9(8) . . . . ?
O44A Si3 O41 K2 137.2(3) . . . . ?
O44A Si3 O42 K2 -135.0(3) . . . . ?
O44A Si3 O42 C41 48.0(7) . . . . ?
O44A Si3 O43A C45 33.8(8) . . . . ?
O44B Si3 O41 U2 -98.2(7) . . . . ?
O44B Si3 O41 K2 92.9(3) . . . . ?
O44B Si3 O42 K2 -105.9(3) . . . . ?
O44B Si3 O42 C41 77.0(6) . . . . ?
O44B Si3 O43B C45 160.9(8) . . . . ?
N1 U2 N3 K3 -1.96(16) . . . . ?
N1 U2 N3 K3 175.5(10) . . . 2_666 ?
N2 U2 N3 K3 -6.2(8) . . . . ?
N2 U2 N3 K3 171.3(7) . . . 2_666 ?
N5 U2 N3 K3 49.8(10) . . . 2_666 ?
N5 U2 N3 K3 -127.63(15) . . . . ?
N5 Si7 C40 K3 71.5(3) . . . 2_666 ?
C13 Si4 N4 U1 -3.6(3) . . . . ?
C13 Si4 N4 Si5 163.8(3) . . . . ?
C14 Si4 N4 U1 -123.0(3) . . . . ?
C14 Si4 N4 Si5 44.4(4) . . . . ?
C15 Si7 N5 U2 47.3(3) . . . . ?
C15 Si7 N5 K1 -46.6(3) . . . . ?
C15 Si7 N5 Si6 -155.0(3) . . . . ?
C15 Si7 C40 K3 -51.3(3) . . . 2_666 ?
C16 Si6 N5 U2 -125.8(3) . . . . ?
C16 Si6 N5 K1 -37.2(3) . . . . ?
C16 Si6 N5 Si7 78.3(4) . . . . ?
C17 Si7 N5 U2 163.9(3) . . . . ?
C17 Si7 N5 K1 70.0(3) . . . . ?
C17 Si7 N5 Si6 -38.5(4) . . . . ?
C17 Si7 C40 K3 -162.5(3) . . . 2_666 ?
C18 Si6 N5 U2 113.2(3) . . . . ?
C18 Si6 N5 K1 -158.2(2) . . . . ?
C18 Si6 N5 Si7 -42.7(4) . . . . ?
C19 Si4 N4 U1 113.6(3) . . . . ?
C19 Si4 N4 Si5 -79.0(4) . . . . ?
C35 Si5 N4 U1 -161.9(4) . . . . ?
C35 Si5 N4 Si4 31.2(5) . . . . ?
C36 Si5 N4 U1 76.7(3) . . . . ?
C36 Si5 N4 Si4 -90.2(4) . . . . ?
C38 Si6 N5 U2 -8.6(3) . . . . ?
C38 Si6 N5 K1 80.0(3) . . . . ?
C38 Si6 N5 Si7 -164.5(3) . . . . ?
C39 Si5 N4 U1 -41.8(3) . . . . ?
C39 Si5 N4 Si4 151.3(3) . . . . ?
C40 Si7 N5 U2 -75.8(3) . . . . ?
C40 Si7 N5 K1 -169.7(2) . . . . ?
C40 Si7 N5 Si6 81.8(4) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0006 0.0001 0.9999 0.0063 -0.0763 -0.0103
0.0006 -0.0001 -0.9999 -0.0063 0.0763 0.0103
-0.0003 1.0004 0.0000 0.0749 0.0058 -0.0548
0.0003 -1.0004 -0.0000 -0.0749 -0.0058 0.0548
-0.9997 0.0008 0.0001 0.0295 -0.0064 0.1181
0.9997 -0.0008 -0.0001 -0.0295 0.0064 -0.1181
-1.9997 1.0020 0.0002 0.1339 -0.0070 0.1815
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 -0.357 -0.857 0.000 1126.3 199.4 '4 toluene'
