#------------------------------------------------------------------------------
#$Date: 2022-08-06 14:40:09 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/72/1567206.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_1567206
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         'C48 H126 K N5 O8 Si10 U2, 0.3(C4 H10 O)'
_chemical_formula_sum            'C49.2 H129 K N5 O8.3 Si10 U2'
_chemical_formula_weight         1719.83
_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             2020-12-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-05-24 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.9855(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.81649(7)
_cell_length_b                   23.44652(10)
_cell_length_c                   27.38157(13)
_cell_measurement_reflns_used    41708
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.5810
_cell_measurement_theta_min      3.5590
_cell_volume                     8077.44(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (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 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00   5.00   1.00    2.00    --  -40.91 106.00  69.00   82
  2  ω     26.00  53.00   1.00    2.00    --   40.91-106.00 -29.00   27
  3  ω    104.00 166.00   1.00    8.00    --  105.15 106.00  69.00   62
  4  ω     64.00 108.00   1.00    8.00    --  105.15-106.00 -29.00   44
  5  ω    -65.00  17.00   1.00    2.00    --  -40.91  38.00  90.00   82
  6  ω   -115.00 -17.00   1.00    2.00    --  -40.91 -38.00 -90.00   98
  7  ω     32.00  95.00   1.00    2.00    --   40.91-125.00 -60.00   63
  8  ω     17.00  97.00   1.00    2.00    --   40.91  57.00-150.00   80
  9  ω     34.00 103.00   1.00    8.00    --  105.15 -94.00   0.00   69
 10  ω    110.00 151.00   1.00    8.00    --  105.15  77.00  30.00   41
 11  ω     77.00 163.00   1.00    8.00    --  105.15  61.00 120.00   86
 12  ω    124.00 177.00   1.00    8.00    --  105.15 111.00  30.00   53
 13  ω     28.00 103.00   1.00    8.00    --  105.15 -94.00  90.00   75
 14  ω     47.00  81.00   1.00    8.00    --  105.15 -94.00-180.00   34
 15  ω     60.00 109.00   1.00    8.00    --  105.15-111.00 150.00   49
 16  ω    104.00 155.00   1.00    8.00    --  105.15  77.00-120.00   51
 17  ω    128.00 164.00   1.00    8.00    --  105.15  61.00 150.00   36
 18  ω     60.00 107.00   1.00    8.00    --  105.15-111.00-120.00   47
 19  ω    111.00 178.00   1.00    8.00    --  105.15 111.00 150.00   67
 20  ω     85.00 125.00   1.00    8.00    --  105.15 178.00 -30.00   40
 21  ω    106.00 148.00   1.00    8.00    --  105.15 111.00-180.00   42
 22  ω     36.00 133.00   1.00    8.00    --  105.15 -30.00  90.00   97
;
_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      0.0638708000
_diffrn_orient_matrix_UB_12      -0.0134846000
_diffrn_orient_matrix_UB_13      0.0522815000
_diffrn_orient_matrix_UB_21      -0.1043888000
_diffrn_orient_matrix_UB_22      -0.0108110000
_diffrn_orient_matrix_UB_23      0.0186171000
_diffrn_orient_matrix_UB_31      0.0042200000
_diffrn_orient_matrix_UB_32      -0.0634038000
_diffrn_orient_matrix_UB_33      -0.0142507000
_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  0.0350
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            63014
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.672
_diffrn_reflns_theta_min         3.288
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.420
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.040
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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 intense orange'
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       prism
_exptl_crystal_F_000             3474
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.420
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         15884
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0277P)²+2.8747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15444
_reflns_number_total             15884
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02997a2.cif
_cod_data_source_block           mk-73
_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_formula_sum        'C49.20 H129 K N5 O8.30 Si10 U2'
_cod_database_code               1567206
_shelx_shelxl_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C49.20 H129 K N5 O8.30 Si10 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   0.413
_shelx_estimated_absorpt_t_min   0.069
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O9-C51
 1.41 with sigma of 0.02
 C49-C50
 1.5 with sigma of 0.02
 O9-C49
 1.42 with sigma of 0.02
 C52-C51
 1.48 with sigma of 0.02
 O9-C52 = O9-C50
 2.37 with sigma of 0.04
 C6B-C7B \\sim C7B-C8B \\sim C8B-C6B
 with sigma of 0.02
 C6A-C7A \\sim C7A-C8A \\sim C8A-C6A
 with sigma of 0.02
 C6A-C5 \\sim C6B-C5 \\sim C7A-C5 \\sim C7B-C5 \\sim C8A-C5 \\sim C8B-C5
 with sigma of 0.02
 Si7-C37B \\sim Si7-C37A \\sim Si7-C39A \\sim Si7-C39B
 with sigma of 0.02
 C37A-C39A \\sim C37B-C39B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C5 \\sim C6A \\sim C6B \\sim C7A \\sim C7B \\sim C8A \\sim C8B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Si7 \\sim C37A \\sim C37B \\sim C38 \\sim C39A \\sim C39B: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(H6BC)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=
 Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=1-FVAR(1)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=FVAR(1)
 Sof(C37B)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C39B)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=1-FVAR(2)
 Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39A)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=FVAR(2)
 Fixed Sof: O9(0.3) C49(0.3) H49A(0.3) H49B(0.3) C50(0.3) H50A(0.3) H50B(0.3)
 H50C(0.3) C51(0.3) H51A(0.3) H51B(0.3) C52(0.3) H52A(0.3) H52B(0.3) H52C(0.3)
5.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C51(H51A,H51B)
5.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6A(H6AA,H6AB,H6AC),
 C6B(H6BA,H6BB,H6BC), C7A(H7AA,H7AB,H7AC), C7B(H7BA,H7BB,H7BC), C8A(H8AA,H8AB,
 H8AC), C8B(H8BA,H8BB,H8BC), 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), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C37A(H37A,H37B,H37C), C37B(H37D,H37E,H37F), C38(H38A,H38B,H38C), C39A(H39A,
 H39B,H39C), C39B(H39D,H39E,H39F), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,
 H50B,H50C), C52(H52A,H52B,H52C)
;
_olex2_date_sample_data_collection 2020-12-18
_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 2.060
_oxdiff_exptl_absorpt_empirical_full_min 0.640
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 0.39393(2) 0.42631(2) 0.17459(2) 0.02264(3) Uani 1 1 d . . . . .
U2 U 0.33065(2) 0.39173(2) 0.31282(2) 0.02092(3) Uani 1 1 d . . . . .
K1 K 0.56510(5) 0.32337(3) 0.26584(2) 0.03285(13) Uani 1 1 d . . . . .
Si1 Si 0.58394(6) 0.32118(3) 0.13880(3) 0.02548(15) Uani 1 1 d . . . . .
Si2 Si 0.60227(7) 0.51708(3) 0.24216(3) 0.03040(16) Uani 1 1 d . . . . .
Si3 Si 0.54562(7) 0.52647(4) 0.13197(3) 0.03292(17) Uani 1 1 d . . . . .
Si4 Si 0.17733(7) 0.41148(4) 0.07526(3) 0.03415(17) Uani 1 1 d . . . . .
Si5 Si 0.17917(7) 0.51805(3) 0.13715(3) 0.02958(16) Uani 1 1 d . . . . .
Si6 Si 0.56195(6) 0.32189(3) 0.39550(3) 0.02809(16) Uani 1 1 d . . . . .
Si7 Si 0.21307(7) 0.25960(4) 0.26157(3) 0.03412(17) Uani 1 1 d D U . . .
Si8 Si 0.19144(6) 0.29418(3) 0.36415(3) 0.02749(15) Uani 1 1 d . . . . .
Si9 Si 0.30689(6) 0.52378(3) 0.37552(3) 0.02645(15) Uani 1 1 d . . . . .
Si10 Si 0.11181(6) 0.47949(3) 0.30794(3) 0.02835(15) Uani 1 1 d . . . . .
O1 O 0.49089(16) 0.35201(9) 0.16048(7) 0.0280(4) Uani 1 1 d . . . . .
O2 O 0.68106(16) 0.31876(9) 0.18768(7) 0.0302(4) Uani 1 1 d . . . . .
O3 O 0.5544(2) 0.25793(9) 0.11608(8) 0.0365(5) Uani 1 1 d . . . . .
O4 O 0.61943(18) 0.35686(10) 0.09416(8) 0.0342(5) Uani 1 1 d . . . . .
O5 O 0.48536(16) 0.36113(8) 0.35557(7) 0.0276(4) Uani 1 1 d . . . . .
O6 O 0.59225(18) 0.26913(9) 0.36104(8) 0.0353(5) Uani 1 1 d . . . . .
O7 O 0.66743(17) 0.35392(11) 0.42526(8) 0.0378(5) Uani 1 1 d . . . . .
O8 O 0.50333(17) 0.29765(9) 0.43884(8) 0.0323(4) Uani 1 1 d . . . . .
N1 N 0.3760(2) 0.39777(10) 0.24434(8) 0.0262(5) Uani 1 1 d . . . . .
N2 N 0.5227(2) 0.49718(10) 0.18674(9) 0.0276(5) Uani 1 1 d . . . . .
N3 N 0.2323(2) 0.45313(10) 0.12525(9) 0.0280(5) Uani 1 1 d . . . . .
N4 N 0.22764(19) 0.30987(10) 0.30817(9) 0.0256(5) Uani 1 1 d . . . . .
N5 N 0.24460(19) 0.47409(10) 0.33330(9) 0.0253(5) Uani 1 1 d . . . . .
C1 C 0.7953(2) 0.31128(15) 0.19209(12) 0.0353(7) Uani 1 1 d . . . . .
C2 C 0.8401(3) 0.31192(16) 0.24770(13) 0.0423(8) Uani 1 1 d . . . . .
H2A H 0.917130 0.306070 0.253364 0.063 Uiso 1 1 calc R U . . .
H2B H 0.807169 0.281329 0.263906 0.063 Uiso 1 1 calc R U . . .
H2C H 0.824676 0.348786 0.261647 0.063 Uiso 1 1 calc R U . . .
C3 C 0.8410(3) 0.36065(17) 0.16698(13) 0.0438(8) Uani 1 1 d . . . . .
H3A H 0.820989 0.396768 0.180674 0.066 Uiso 1 1 calc R U . . .
H3B H 0.812910 0.359540 0.131108 0.066 Uiso 1 1 calc R U . . .
H3C H 0.918668 0.357481 0.172965 0.066 Uiso 1 1 calc R U . . .
C4 C 0.8195(3) 0.25401(17) 0.17008(15) 0.0499(9) Uani 1 1 d . . . . .
H4A H 0.896431 0.250098 0.172464 0.075 Uiso 1 1 calc R U . . .
H4B H 0.784113 0.252190 0.135075 0.075 Uiso 1 1 calc R U . . .
H4C H 0.793465 0.223016 0.188572 0.075 Uiso 1 1 calc R U . . .
C5 C 0.5109(3) 0.20641(14) 0.13205(14) 0.0454(8) Uani 1 1 d D U . . .
C6A C 0.5530(11) 0.1970(6) 0.1876(3) 0.054(3) Uani 0.64(3) 1 d D U P A 1
H6AA H 0.531226 0.228919 0.206504 0.080 Uiso 0.64(3) 1 calc R U P A 1
H6AB H 0.630757 0.194731 0.193764 0.080 Uiso 0.64(3) 1 calc R U P A 1
H6AC H 0.523971 0.161378 0.198117 0.080 Uiso 0.64(3) 1 calc R U P A 1
C6B C 0.510(3) 0.2084(9) 0.1876(5) 0.057(4) Uani 0.36(3) 1 d D U P A 2
H6BA H 0.461883 0.238769 0.194251 0.086 Uiso 0.36(3) 1 calc R U P A 2
H6BB H 0.581717 0.215923 0.206065 0.086 Uiso 0.36(3) 1 calc R U P A 2
H6BC H 0.484883 0.171674 0.198136 0.086 Uiso 0.36(3) 1 calc R U P A 2
C7A C 0.5552(15) 0.1598(6) 0.1027(7) 0.077(4) Uani 0.64(3) 1 d D U P A 1
H7AA H 0.633045 0.160998 0.110318 0.115 Uiso 0.64(3) 1 calc R U P A 1
H7AB H 0.530187 0.166062 0.067036 0.115 Uiso 0.64(3) 1 calc R U P A 1
H7AC H 0.530762 0.122456 0.112049 0.115 Uiso 0.64(3) 1 calc R U P A 1
C7B C 0.571(2) 0.1553(9) 0.1187(9) 0.056(4) Uani 0.36(3) 1 d D U P A 2
H7BA H 0.642636 0.155087 0.138962 0.083 Uiso 0.36(3) 1 calc R U P A 2
H7BB H 0.575217 0.157017 0.083416 0.083 Uiso 0.36(3) 1 calc R U P A 2
H7BC H 0.533503 0.120357 0.125115 0.083 Uiso 0.36(3) 1 calc R U P A 2
C8A C 0.3921(6) 0.2072(7) 0.1195(6) 0.059(3) Uani 0.64(3) 1 d D U P A 1
H8AA H 0.364243 0.171207 0.129992 0.088 Uiso 0.64(3) 1 calc R U P A 1
H8AB H 0.368832 0.211826 0.083479 0.088 Uiso 0.64(3) 1 calc R U P A 1
H8AC H 0.365247 0.239015 0.136742 0.088 Uiso 0.64(3) 1 calc R U P A 1
C8B C 0.3973(12) 0.2069(12) 0.1025(10) 0.063(5) Uani 0.36(3) 1 d D U P A 2
H8BA H 0.361221 0.171601 0.108826 0.095 Uiso 0.36(3) 1 calc R U P A 2
H8BB H 0.398535 0.209822 0.066868 0.095 Uiso 0.36(3) 1 calc R U P A 2
H8BC H 0.359019 0.239682 0.112664 0.095 Uiso 0.36(3) 1 calc R U P A 2
C9 C 0.6226(3) 0.34497(18) 0.04234(12) 0.0457(9) Uani 1 1 d . . . . .
C10 C 0.6937(4) 0.2937(2) 0.03842(15) 0.0642(13) Uani 1 1 d . . . . .
H10A H 0.765670 0.301537 0.056746 0.096 Uiso 1 1 calc R U . . .
H10B H 0.695890 0.286554 0.003371 0.096 Uiso 1 1 calc R U . . .
H10C H 0.665150 0.260097 0.052621 0.096 Uiso 1 1 calc R U . . .
C11 C 0.5100(4) 0.3340(2) 0.01391(13) 0.0566(10) Uani 1 1 d . . . . .
H11A H 0.478429 0.302510 0.029594 0.085 Uiso 1 1 calc R U . . .
H11B H 0.512328 0.324014 -0.020619 0.085 Uiso 1 1 calc R U . . .
H11C H 0.467022 0.368471 0.014498 0.085 Uiso 1 1 calc R U . . .
C12 C 0.6686(4) 0.3986(2) 0.02342(16) 0.0626(12) Uani 1 1 d . . . . .
H12A H 0.621282 0.430958 0.025655 0.094 Uiso 1 1 calc R U . . .
H12B H 0.675456 0.393133 -0.011313 0.094 Uiso 1 1 calc R U . . .
H12C H 0.738800 0.406396 0.043731 0.094 Uiso 1 1 calc R U . . .
C13 C 0.5379(3) 0.50053(15) 0.29646(12) 0.0392(7) Uani 1 1 d . . . . .
H13A H 0.463688 0.513131 0.289176 0.059 Uiso 1 1 calc R U . . .
H13B H 0.575828 0.520483 0.326033 0.059 Uiso 1 1 calc R U . . .
H13C H 0.540657 0.459330 0.302580 0.059 Uiso 1 1 calc R U . . .
C14 C 0.7337(3) 0.47905(17) 0.25296(14) 0.0467(8) Uani 1 1 d . . . . .
H14A H 0.721693 0.437849 0.249480 0.070 Uiso 1 1 calc R U . . .
H14B H 0.772698 0.487518 0.286552 0.070 Uiso 1 1 calc R U . . .
H14C H 0.775208 0.491952 0.228466 0.070 Uiso 1 1 calc R U . . .
C15 C 0.6342(4) 0.59532(16) 0.24711(16) 0.0524(9) Uani 1 1 d . . . . .
H15A H 0.670812 0.606397 0.220243 0.079 Uiso 1 1 calc R U . . .
H15B H 0.680240 0.603153 0.279302 0.079 Uiso 1 1 calc R U . . .
H15C H 0.568230 0.617233 0.244379 0.079 Uiso 1 1 calc R U . . .
C16 C 0.6871(3) 0.52172(18) 0.12364(14) 0.0481(9) Uani 1 1 d . . . . .
H16A H 0.732723 0.542920 0.150320 0.072 Uiso 1 1 calc R U . . .
H16B H 0.693282 0.538106 0.091391 0.072 Uiso 1 1 calc R U . . .
H16C H 0.709177 0.481655 0.124838 0.072 Uiso 1 1 calc R U . . .
C17 C 0.5036(4) 0.60330(15) 0.12420(15) 0.0511(9) Uani 1 1 d . . . . .
H17A H 0.431539 0.607438 0.130883 0.077 Uiso 1 1 calc R U . . .
H17B H 0.504645 0.615567 0.090085 0.077 Uiso 1 1 calc R U . . .
H17C H 0.552753 0.626941 0.147596 0.077 Uiso 1 1 calc R U . . .
C18 C 0.4635(3) 0.48548(14) 0.07915(11) 0.0367(7) Uani 1 1 d . . . . .
H18A H 0.483987 0.445166 0.081782 0.055 Uiso 1 1 calc R U . . .
H18B H 0.475747 0.500822 0.047427 0.055 Uiso 1 1 calc R U . . .
H18C H 0.388060 0.489120 0.080741 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2678(3) 0.34915(16) 0.07400(15) 0.0485(9) Uani 1 1 d . . . . .
H19A H 0.339786 0.362849 0.073313 0.073 Uiso 1 1 calc R U . . .
H19B H 0.242101 0.326156 0.044254 0.073 Uiso 1 1 calc R U . . .
H19C H 0.269069 0.325771 0.103775 0.073 Uiso 1 1 calc R U . . .
C20 C 0.1641(5) 0.4481(2) 0.01356(14) 0.0676(14) Uani 1 1 d . . . . .
H20A H 0.115143 0.480387 0.012275 0.101 Uiso 1 1 calc R U . . .
H20B H 0.136443 0.421113 -0.013100 0.101 Uiso 1 1 calc R U . . .
H20C H 0.233954 0.461946 0.009228 0.101 Uiso 1 1 calc R U . . .
C21 C 0.0432(3) 0.3821(2) 0.0787(2) 0.0640(12) Uani 1 1 d . . . . .
H21A H 0.047292 0.360894 0.109829 0.096 Uiso 1 1 calc R U . . .
H21B H 0.019772 0.356443 0.050440 0.096 Uiso 1 1 calc R U . . .
H21C H -0.007633 0.413482 0.077522 0.096 Uiso 1 1 calc R U . . .
C22 C 0.1842(3) 0.57249(14) 0.08750(14) 0.0445(8) Uani 1 1 d . . . . .
H22A H 0.257326 0.575983 0.082053 0.067 Uiso 1 1 calc R U . . .
H22B H 0.160199 0.609423 0.097970 0.067 Uiso 1 1 calc R U . . .
H22C H 0.137734 0.560519 0.056524 0.067 Uiso 1 1 calc R U . . .
C23 C 0.0354(3) 0.51526(16) 0.14298(13) 0.0426(8) Uani 1 1 d . . . . .
H23A H -0.009227 0.511338 0.109866 0.064 Uiso 1 1 calc R U . . .
H23B H 0.016651 0.550462 0.158565 0.064 Uiso 1 1 calc R U . . .
H23C H 0.023916 0.482508 0.163562 0.064 Uiso 1 1 calc R U . . .
C24 C 0.2620(3) 0.54592(14) 0.19640(12) 0.0363(7) Uani 1 1 d . . . . .
H24A H 0.258386 0.519234 0.223578 0.054 Uiso 1 1 calc R U . . .
H24B H 0.234758 0.583208 0.204231 0.054 Uiso 1 1 calc R U . . .
H24C H 0.335928 0.549854 0.192299 0.054 Uiso 1 1 calc R U . . .
C25 C 0.6370(3) 0.21270(14) 0.37297(14) 0.0420(8) Uani 1 1 d . . . . .
C26 C 0.5599(3) 0.17662(16) 0.39510(16) 0.0511(9) Uani 1 1 d . . . . .
H26A H 0.549569 0.193549 0.426562 0.077 Uiso 1 1 calc R U . . .
H26B H 0.588506 0.137968 0.401214 0.077 Uiso 1 1 calc R U . . .
H26C H 0.491564 0.174959 0.371869 0.077 Uiso 1 1 calc R U . . .
C27 C 0.7439(3) 0.21724(18) 0.40874(17) 0.0558(10) Uani 1 1 d . . . . .
H27A H 0.793537 0.239253 0.393056 0.084 Uiso 1 1 calc R U . . .
H27B H 0.772637 0.178930 0.416796 0.084 Uiso 1 1 calc R U . . .
H27C H 0.733938 0.236441 0.439316 0.084 Uiso 1 1 calc R U . . .
C28 C 0.6517(4) 0.18766(17) 0.32361(16) 0.0569(11) Uani 1 1 d . . . . .
H28A H 0.582643 0.185288 0.301037 0.085 Uiso 1 1 calc R U . . .
H28B H 0.682532 0.149407 0.329059 0.085 Uiso 1 1 calc R U . . .
H28C H 0.699454 0.212132 0.308874 0.085 Uiso 1 1 calc R U . . .
C29 C 0.7538(3) 0.38600(15) 0.41255(13) 0.0378(7) Uani 1 1 d . . . . .
C30 C 0.7311(3) 0.44889(17) 0.41964(15) 0.0480(8) Uani 1 1 d . . . . .
H30A H 0.663906 0.459396 0.397961 0.072 Uiso 1 1 calc R U . . .
H30B H 0.788848 0.471966 0.411127 0.072 Uiso 1 1 calc R U . . .
H30C H 0.726012 0.455779 0.454412 0.072 Uiso 1 1 calc R U . . .
C31 C 0.8534(3) 0.36730(19) 0.44870(15) 0.0486(9) Uani 1 1 d . . . . .
H31A H 0.842633 0.372321 0.482923 0.073 Uiso 1 1 calc R U . . .
H31B H 0.913898 0.390511 0.443443 0.073 Uiso 1 1 calc R U . . .
H31C H 0.867788 0.327043 0.442987 0.073 Uiso 1 1 calc R U . . .
C32 C 0.7645(3) 0.37437(18) 0.35919(13) 0.0466(8) Uani 1 1 d . . . . .
H32A H 0.700993 0.388145 0.336524 0.070 Uiso 1 1 calc R U . . .
H32B H 0.772266 0.333259 0.354478 0.070 Uiso 1 1 calc R U . . .
H32C H 0.827336 0.394197 0.352127 0.070 Uiso 1 1 calc R U . . .
C33 C 0.5191(3) 0.30565(15) 0.49233(11) 0.0353(7) Uani 1 1 d . . . . .
C34 C 0.4317(3) 0.27090(16) 0.50926(12) 0.0418(8) Uani 1 1 d . . . . .
H34A H 0.362206 0.287133 0.494809 0.063 Uiso 1 1 calc R U . . .
H34B H 0.441720 0.271966 0.545632 0.063 Uiso 1 1 calc R U . . .
H34C H 0.435080 0.231310 0.498192 0.063 Uiso 1 1 calc R U . . .
C35 C 0.6269(3) 0.2832(2) 0.51713(14) 0.0544(10) Uani 1 1 d . . . . .
H35A H 0.633326 0.243069 0.507994 0.082 Uiso 1 1 calc R U . . .
H35B H 0.634459 0.286288 0.553328 0.082 Uiso 1 1 calc R U . . .
H35C H 0.682773 0.305529 0.506144 0.082 Uiso 1 1 calc R U . . .
C36 C 0.5080(3) 0.36852(15) 0.50448(12) 0.0412(7) Uani 1 1 d . . . . .
H36A H 0.560782 0.390789 0.491075 0.062 Uiso 1 1 calc R U . . .
H36B H 0.519482 0.373489 0.540649 0.062 Uiso 1 1 calc R U . . .
H36C H 0.436441 0.381709 0.489534 0.062 Uiso 1 1 calc R U . . .
C37A C 0.2011(13) 0.2898(5) 0.1988(3) 0.048(2) Uani 0.57(2) 1 d D U P B 1
H37A H 0.140839 0.316252 0.192416 0.072 Uiso 0.57(2) 1 calc R U P B 1
H37B H 0.189440 0.258937 0.174201 0.072 Uiso 0.57(2) 1 calc R U P B 1
H37C H 0.266533 0.310231 0.196305 0.072 Uiso 0.57(2) 1 calc R U P B 1
C37B C 0.1616(12) 0.2963(6) 0.1994(4) 0.037(2) Uani 0.43(2) 1 d D U P B 2
H37D H 0.088130 0.308783 0.198077 0.055 Uiso 0.43(2) 1 calc R U P B 2
H37E H 0.164021 0.269495 0.172164 0.055 Uiso 0.43(2) 1 calc R U P B 2
H37F H 0.206192 0.329473 0.195993 0.055 Uiso 0.43(2) 1 calc R U P B 2
C38 C 0.1035(3) 0.20652(14) 0.26225(14) 0.0424(7) Uani 1 1 d . U . . .
H38A H 0.116407 0.186013 0.294023 0.064 Uiso 1 1 calc R U . . .
H38B H 0.101602 0.179296 0.234940 0.064 Uiso 1 1 calc R U . . .
H38C H 0.035263 0.226565 0.258151 0.064 Uiso 1 1 calc R U . . .
C39A C 0.3339(6) 0.2107(4) 0.2736(4) 0.0400(19) Uani 0.57(2) 1 d D U P B 1
H39A H 0.398853 0.233602 0.277023 0.060 Uiso 0.57(2) 1 calc R U P B 1
H39B H 0.330568 0.184175 0.245632 0.060 Uiso 0.57(2) 1 calc R U P B 1
H39C H 0.334588 0.189025 0.304259 0.060 Uiso 0.57(2) 1 calc R U P B 1
C39B C 0.3405(8) 0.2259(7) 0.2566(7) 0.051(3) Uani 0.43(2) 1 d D U P B 2
H39D H 0.387811 0.254441 0.246356 0.076 Uiso 0.43(2) 1 calc R U P B 2
H39E H 0.327823 0.195206 0.231877 0.076 Uiso 0.43(2) 1 calc R U P B 2
H39F H 0.373615 0.210030 0.288990 0.076 Uiso 0.43(2) 1 calc R U P B 2
C40 C 0.0442(3) 0.28993(16) 0.36189(13) 0.0414(7) Uani 1 1 d . . . . .
H40A H 0.009746 0.324033 0.345479 0.062 Uiso 1 1 calc R U . . .
H40B H 0.030365 0.287601 0.395824 0.062 Uiso 1 1 calc R U . . .
H40C H 0.015587 0.255930 0.343180 0.062 Uiso 1 1 calc R U . . .
C41 C 0.2431(3) 0.35296(13) 0.40924(10) 0.0319(6) Uani 1 1 d . . . . .
H41A H 0.320920 0.351867 0.416655 0.048 Uiso 1 1 calc R U . . .
H41B H 0.215869 0.347665 0.440041 0.048 Uiso 1 1 calc R U . . .
H41C H 0.219248 0.389908 0.394462 0.048 Uiso 1 1 calc R U . . .
C42 C 0.2503(3) 0.22602(14) 0.39199(13) 0.0408(7) Uani 1 1 d . . . . .
H42A H 0.230460 0.194853 0.368177 0.061 Uiso 1 1 calc R U . . .
H42B H 0.223391 0.217919 0.422457 0.061 Uiso 1 1 calc R U . . .
H42C H 0.327864 0.229498 0.399946 0.061 Uiso 1 1 calc R U . . .
C43 C 0.3377(3) 0.59224(13) 0.34550(13) 0.0377(7) Uani 1 1 d . . . . .
H43A H 0.382873 0.584198 0.321181 0.057 Uiso 1 1 calc R U . . .
H43B H 0.375030 0.618211 0.371025 0.057 Uiso 1 1 calc R U . . .
H43C H 0.271385 0.610019 0.328635 0.057 Uiso 1 1 calc R U . . .
C44 C 0.2265(3) 0.54422(15) 0.42361(12) 0.0400(7) Uani 1 1 d . . . . .
H44A H 0.160779 0.563014 0.407294 0.060 Uiso 1 1 calc R U . . .
H44B H 0.267884 0.570388 0.447734 0.060 Uiso 1 1 calc R U . . .
H44C H 0.209074 0.509898 0.440838 0.060 Uiso 1 1 calc R U . . .
C45 C 0.4330(3) 0.49246(14) 0.41131(12) 0.0364(7) Uani 1 1 d . . . . .
H45A H 0.416004 0.462075 0.433092 0.055 Uiso 1 1 calc R U . . .
H45B H 0.474153 0.522260 0.431491 0.055 Uiso 1 1 calc R U . . .
H45C H 0.474905 0.476659 0.388072 0.055 Uiso 1 1 calc R U . . .
C46 C 0.0219(3) 0.46266(16) 0.35274(15) 0.0438(8) Uani 1 1 d . . . . .
H46A H 0.039842 0.424972 0.367451 0.066 Uiso 1 1 calc R U . . .
H46B H -0.052103 0.462723 0.335042 0.066 Uiso 1 1 calc R U . . .
H46C H 0.031209 0.491502 0.379122 0.066 Uiso 1 1 calc R U . . .
C47 C 0.0691(3) 0.55231(14) 0.28355(13) 0.0369(7) Uani 1 1 d . . . . .
H47A H 0.080648 0.579763 0.311035 0.055 Uiso 1 1 calc R U . . .
H47B H -0.006445 0.551542 0.268188 0.055 Uiso 1 1 calc R U . . .
H47C H 0.110940 0.563642 0.258676 0.055 Uiso 1 1 calc R U . . .
C48 C 0.0807(3) 0.42646(13) 0.25632(13) 0.0399(7) Uani 1 1 d . . . . .
H48A H 0.129015 0.432125 0.232973 0.060 Uiso 1 1 calc R U . . .
H48B H 0.007164 0.431640 0.238863 0.060 Uiso 1 1 calc R U . . .
H48C H 0.089681 0.387780 0.270052 0.060 Uiso 1 1 calc R U . . .
O9 O 0.8162(8) 0.5746(4) 0.4491(4) 0.064(3) Uani 0.3 1 d D . P C -1
C49 C 0.7373(12) 0.6139(7) 0.4489(5) 0.067(4) Uani 0.3 1 d D . P C -1
H49A H 0.768860 0.652482 0.454407 0.081 Uiso 0.3 1 calc R U P C -1
H49B H 0.699120 0.605585 0.476275 0.081 Uiso 0.3 1 calc R U P C -1
C50 C 0.6607(13) 0.6124(8) 0.4001(6) 0.075(5) Uani 0.3 1 d D . P C -1
H50A H 0.697978 0.622604 0.373198 0.113 Uiso 0.3 1 calc R U P C -1
H50B H 0.603166 0.639754 0.400828 0.113 Uiso 0.3 1 calc R U P C -1
H50C H 0.630948 0.573982 0.394308 0.113 Uiso 0.3 1 calc R U P C -1
C51 C 0.8930(11) 0.5700(6) 0.4930(5) 0.055(3) Uani 0.3 1 d D . P C -1
H51A H 0.857514 0.565065 0.521763 0.066 Uiso 0.3 1 calc R U P C -1
H51B H 0.935707 0.605492 0.498078 0.066 Uiso 0.3 1 calc R U P C -1
C52 C 0.9642(14) 0.5204(8) 0.4896(6) 0.074(5) Uani 0.3 1 d D . P C -1
H52A H 0.921437 0.485561 0.483279 0.111 Uiso 0.3 1 calc R U P C -1
H52B H 1.015246 0.516436 0.520954 0.111 Uiso 0.3 1 calc R U P C -1
H52C H 1.002559 0.526540 0.462315 0.111 Uiso 0.3 1 calc R U P C -1
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 0.0498
0 0 1 0.0277
1 0 0 0.0418
-1 0 0 0.0894
-1 -2 0 0.1869
0 -1 0 0.2450
0 1 0 0.1876
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
Si3 U1 K1 111.368(18) . . ?
O1 U1 K1 49.50(5) . . ?
O1 U1 Si3 96.14(5) . . ?
O1 U1 N2 100.41(8) . . ?
O1 U1 N3 125.19(8) . . ?
N1 U1 K1 49.46(7) . . ?
N1 U1 Si3 135.23(7) . . ?
N1 U1 O1 94.08(8) . . ?
N1 U1 N2 107.40(9) . . ?
N1 U1 N3 112.17(9) . . ?
N2 U1 K1 93.10(6) . . ?
N2 U1 Si3 27.83(6) . . ?
N2 U1 N3 114.76(8) . . ?
N3 U1 K1 151.49(6) . . ?
N3 U1 Si3 96.78(6) . . ?
Si8 U2 K1 111.540(17) . . ?
Si8 U2 Si10 85.987(19) . . ?
Si10 U2 K1 156.353(16) . . ?
O5 U2 K1 50.52(5) . . ?
O5 U2 Si8 92.95(5) . . ?
O5 U2 Si10 148.01(5) . . ?
O5 U2 N4 101.74(8) . . ?
O5 U2 N5 123.61(8) . . ?
N1 U2 K1 49.63(7) . . ?
N1 U2 Si8 133.36(7) . . ?
N1 U2 Si10 106.83(7) . . ?
N1 U2 O5 97.06(8) . . ?
N1 U2 N4 105.18(9) . . ?
N1 U2 N5 112.71(9) . . ?
N4 U2 K1 96.31(6) . . ?
N4 U2 Si8 28.33(6) . . ?
N4 U2 Si10 92.37(6) . . ?
N4 U2 N5 113.96(8) . . ?
N5 U2 K1 149.13(6) . . ?
N5 U2 Si8 98.56(6) . . ?
N5 U2 Si10 26.45(6) . . ?
U2 K1 U1 64.503(10) . . ?
Si1 K1 U1 60.463(16) . . ?
Si1 K1 U2 122.75(2) . . ?
Si1 K1 Si6 176.50(3) . . ?
Si6 K1 U1 122.74(2) . . ?
Si6 K1 U2 60.733(15) . . ?
O1 K1 U1 35.00(4) . . ?
O1 K1 U2 96.09(4) . . ?
O1 K1 Si1 26.70(4) . . ?
O1 K1 Si6 156.75(5) . . ?
O1 K1 O5 130.25(6) . . ?
O1 K1 N1 64.50(6) . . ?
O2 K1 U1 81.34(4) . . ?
O2 K1 U2 145.78(5) . . ?
O2 K1 Si1 27.22(4) . . ?
O2 K1 Si6 149.47(5) . . ?
O2 K1 O1 52.03(6) . . ?
O2 K1 O5 161.76(7) . . ?
O2 K1 O6 132.97(6) . . ?
O2 K1 N1 113.64(6) . . ?
O5 K1 U1 96.13(4) . . ?
O5 K1 U2 35.25(4) . . ?
O5 K1 Si1 156.59(4) . . ?
O5 K1 Si6 26.68(4) . . ?
O6 K1 U1 145.69(5) . . ?
O6 K1 U2 81.22(5) . . ?
O6 K1 Si1 150.60(5) . . ?
O6 K1 Si6 27.04(5) . . ?
O6 K1 O1 163.04(7) . . ?
O6 K1 O5 51.70(6) . . ?
O6 K1 N1 113.38(6) . . ?
N1 K1 U1 32.32(4) . . ?
N1 K1 U2 32.30(4) . . ?
N1 K1 Si1 91.14(5) . . ?
N1 K1 Si6 92.28(5) . . ?
N1 K1 O5 65.80(6) . . ?
O1 Si1 K1 55.48(8) . . ?
O1 Si1 O2 102.43(11) . . ?
O1 Si1 O3 114.72(12) . . ?
O1 Si1 O4 112.53(11) . . ?
O2 Si1 K1 51.89(7) . . ?
O3 Si1 K1 109.61(9) . . ?
O3 Si1 O2 111.40(12) . . ?
O4 Si1 K1 144.97(9) . . ?
O4 Si1 O2 110.77(12) . . ?
O4 Si1 O3 105.16(12) . . ?
N2 Si2 C13 111.52(14) . . ?
N2 Si2 C14 111.85(15) . . ?
N2 Si2 C15 114.33(16) . . ?
C13 Si2 C14 107.09(17) . . ?
C13 Si2 C15 105.53(18) . . ?
C14 Si2 C15 106.00(19) . . ?
N2 Si3 U1 38.93(8) . . ?
N2 Si3 C16 114.28(15) . . ?
N2 Si3 C17 112.79(16) . . ?
N2 Si3 C18 107.59(13) . . ?
C16 Si3 U1 129.19(13) . . ?
C16 Si3 C17 107.82(19) . . ?
C16 Si3 C18 106.76(17) . . ?
C17 Si3 U1 122.09(14) . . ?
C17 Si3 C18 107.22(17) . . ?
C18 Si3 U1 68.78(10) . . ?
N3 Si4 C19 107.29(15) . . ?
N3 Si4 C20 114.23(16) . . ?
N3 Si4 C21 114.23(18) . . ?
C19 Si4 C20 106.9(2) . . ?
C19 Si4 C21 107.0(2) . . ?
C21 Si4 C20 106.7(2) . . ?
N3 Si5 C22 113.26(14) . . ?
N3 Si5 C23 114.44(15) . . ?
N3 Si5 C24 106.98(14) . . ?
C22 Si5 C23 104.78(18) . . ?
C22 Si5 C24 107.31(17) . . ?
C24 Si5 C23 109.88(16) . . ?
O5 Si6 K1 55.86(7) . . ?
O5 Si6 O6 102.70(11) . . ?
O5 Si6 O7 114.70(12) . . ?
O5 Si6 O8 112.89(11) . . ?
O6 Si6 K1 52.18(7) . . ?
O7 Si6 K1 109.25(8) . . ?
O7 Si6 O6 111.74(13) . . ?
O8 Si6 K1 145.85(9) . . ?
O8 Si6 O6 110.39(12) . . ?
O8 Si6 O7 104.60(12) . . ?
N4 Si7 C37A 114.1(4) . . ?
N4 Si7 C37B 108.8(4) . . ?
N4 Si7 C38 114.95(14) . . ?
N4 Si7 C39A 108.3(3) . . ?
N4 Si7 C39B 112.1(4) . . ?
C37A Si7 C38 109.6(5) . . ?
C37A Si7 C39A 108.3(4) . . ?
C38 Si7 C37B 100.1(4) . . ?
C38 Si7 C39A 100.6(3) . . ?
C39B Si7 C37B 106.8(5) . . ?
C39B Si7 C38 113.0(6) . . ?
N4 Si8 U2 39.68(8) . . ?
N4 Si8 C40 114.89(14) . . ?
N4 Si8 C41 107.83(12) . . ?
N4 Si8 C42 112.93(14) . . ?
C40 Si8 U2 129.11(12) . . ?
C40 Si8 C41 106.59(15) . . ?
C41 Si8 U2 68.22(9) . . ?
C42 Si8 U2 123.15(12) . . ?
C42 Si8 C40 107.04(17) . . ?
C42 Si8 C41 107.13(15) . . ?
N5 Si9 C43 113.11(13) . . ?
N5 Si9 C44 113.30(14) . . ?
N5 Si9 C45 109.19(13) . . ?
C43 Si9 C44 106.10(16) . . ?
C45 Si9 C43 109.34(16) . . ?
C45 Si9 C44 105.46(16) . . ?
N5 Si10 U2 37.48(8) . . ?
N5 Si10 C46 113.87(15) . . ?
N5 Si10 C47 114.23(14) . . ?
N5 Si10 C48 108.02(14) . . ?
C46 Si10 U2 116.32(12) . . ?
C47 Si10 U2 137.21(11) . . ?
C47 Si10 C46 104.50(16) . . ?
C48 Si10 U2 71.81(11) . . ?
C48 Si10 C46 106.59(18) . . ?
C48 Si10 C47 109.31(15) . . ?
U1 O1 K1 95.50(7) . . ?
Si1 O1 U1 154.29(12) . . ?
Si1 O1 K1 97.83(9) . . ?
Si1 O2 K1 100.89(9) . . ?
C1 O2 K1 127.32(17) . . ?
C1 O2 Si1 131.60(18) . . ?
C5 O3 Si1 136.7(2) . . ?
C9 O4 Si1 134.7(2) . . ?
U2 O5 K1 94.23(7) . . ?
Si6 O5 U2 155.42(12) . . ?
Si6 O5 K1 97.46(9) . . ?
Si6 O6 K1 100.79(9) . . ?
C25 O6 K1 125.68(19) . . ?
C25 O6 Si6 132.9(2) . . ?
C29 O7 Si6 136.7(2) . . ?
C33 O8 Si6 134.2(2) . . ?
U1 N1 K1 98.23(9) . . ?
U2 N1 U1 162.51(13) . . ?
U2 N1 K1 98.07(8) . . ?
Si2 N2 U1 127.24(12) . . ?
Si2 N2 Si3 119.20(14) . . ?
Si3 N2 U1 113.24(12) . . ?
Si4 N3 U1 119.44(13) . . ?
Si4 N3 Si5 122.39(15) . . ?
Si5 N3 U1 117.87(12) . . ?
Si7 N4 U2 126.00(12) . . ?
Si7 N4 Si8 120.24(13) . . ?
Si8 N4 U2 112.00(12) . . ?
Si9 N5 U2 122.52(12) . . ?
Si10 N5 U2 116.07(12) . . ?
Si10 N5 Si9 121.18(14) . . ?
O2 C1 C2 105.2(2) . . ?
O2 C1 C3 109.8(3) . . ?
O2 C1 C4 110.5(3) . . ?
C2 C1 C4 109.7(3) . . ?
C3 C1 C2 109.9(3) . . ?
C3 C1 C4 111.5(3) . . ?
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 C6A 109.9(5) . . ?
O3 C5 C6B 110.9(8) . . ?
O3 C5 C7A 103.7(8) . . ?
O3 C5 C7B 110.6(12) . . ?
O3 C5 C8A 111.0(7) . . ?
O3 C5 C8B 102.6(12) . . ?
C6B C5 C8B 109.8(8) . . ?
C7A C5 C6A 108.9(6) . . ?
C7B C5 C6B 111.6(9) . . ?
C7B C5 C8B 110.9(10) . . ?
C8A C5 C6A 112.4(5) . . ?
C8A C5 C7A 110.6(8) . . ?
C5 C6A H6AA 109.5 . . ?
C5 C6A H6AB 109.5 . . ?
C5 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5 C6B H6BA 109.5 . . ?
C5 C6B H6BB 109.5 . . ?
C5 C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C5 C7A H7AA 109.5 . . ?
C5 C7A H7AB 109.5 . . ?
C5 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C5 C7B H7BA 109.5 . . ?
C5 C7B H7BB 109.5 . . ?
C5 C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C5 C8A H8AA 109.5 . . ?
C5 C8A H8AB 109.5 . . ?
C5 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C5 C8B H8BA 109.5 . . ?
C5 C8B H8BB 109.5 . . ?
C5 C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
O4 C9 C10 110.4(3) . . ?
O4 C9 C11 109.3(3) . . ?
O4 C9 C12 105.0(3) . . ?
C10 C9 C11 110.6(4) . . ?
C12 C9 C10 110.7(4) . . ?
C12 C9 C11 110.8(3) . . ?
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 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 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 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si5 C22 H22A 109.5 . . ?
Si5 C22 H22B 109.5 . . ?
Si5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C25 C26 109.8(3) . . ?
O6 C25 C27 110.4(3) . . ?
O6 C25 C28 105.2(3) . . ?
C26 C25 C27 110.9(3) . . ?
C26 C25 C28 110.0(4) . . ?
C28 C25 C27 110.5(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C29 C30 107.6(3) . . ?
O7 C29 C31 106.3(3) . . ?
O7 C29 C32 110.8(3) . . ?
C30 C29 C31 110.6(3) . . ?
C32 C29 C30 110.6(3) . . ?
C32 C29 C31 110.8(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 . . ?
O8 C33 C34 105.5(3) . . ?
O8 C33 C35 110.3(3) . . ?
O8 C33 C36 110.1(2) . . ?
C35 C33 C34 109.7(3) . . ?
C35 C33 C36 110.8(3) . . ?
C36 C33 C34 110.2(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si7 C37A H37A 109.5 . . ?
Si7 C37A H37B 109.5 . . ?
Si7 C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
Si7 C37B H37D 109.5 . . ?
Si7 C37B H37E 109.5 . . ?
Si7 C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
Si7 C38 H38A 109.5 . . ?
Si7 C38 H38B 109.5 . . ?
Si7 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si7 C39A H39A 109.5 . . ?
Si7 C39A H39B 109.5 . . ?
Si7 C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
Si7 C39B H39D 109.5 . . ?
Si7 C39B H39E 109.5 . . ?
Si7 C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
Si8 C40 H40A 109.5 . . ?
Si8 C40 H40B 109.5 . . ?
Si8 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si8 C41 H41A 109.5 . . ?
Si8 C41 H41B 109.5 . . ?
Si8 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si8 C42 H42A 109.5 . . ?
Si8 C42 H42B 109.5 . . ?
Si8 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si9 C43 H43A 109.5 . . ?
Si9 C43 H43B 109.5 . . ?
Si9 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si9 C44 H44A 109.5 . . ?
Si9 C44 H44B 109.5 . . ?
Si9 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si9 C45 H45A 109.5 . . ?
Si9 C45 H45B 109.5 . . ?
Si9 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si10 C46 H46A 109.5 . . ?
Si10 C46 H46B 109.5 . . ?
Si10 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si10 C47 H47A 109.5 . . ?
Si10 C47 H47B 109.5 . . ?
Si10 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si10 C48 H48A 109.5 . . ?
Si10 C48 H48B 109.5 . . ?
Si10 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 O9 C51 116.8(11) . . ?
O9 C49 H49A 109.6 . . ?
O9 C49 H49B 109.6 . . ?
O9 C49 C50 110.2(13) . . ?
H49A C49 H49B 108.1 . . ?
C50 C49 H49A 109.6 . . ?
C50 C49 H49B 109.6 . . ?
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 . . ?
O9 C51 H51A 109.6 . . ?
O9 C51 H51B 109.6 . . ?
O9 C51 C52 110.1(11) . . ?
H51A C51 H51B 108.2 . . ?
C52 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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 K1 3.8460(6) . ?
U1 Si3 3.3943(8) . ?
U1 O1 2.216(2) . ?
U1 N1 2.077(2) . ?
U1 N2 2.321(2) . ?
U1 N3 2.334(2) . ?
U2 K1 3.8374(6) . ?
U2 Si8 3.3682(8) . ?
U2 Si10 3.4606(8) . ?
U2 O5 2.221(2) . ?
U2 N1 2.071(2) . ?
U2 N4 2.319(2) . ?
U2 N5 2.344(2) . ?
K1 Si1 3.5330(9) . ?
K1 Si6 3.5583(10) . ?
K1 O1 2.938(2) . ?
K1 O2 2.831(2) . ?
K1 O5 2.970(2) . ?
K1 O6 2.861(2) . ?
K1 N1 2.953(3) . ?
Si1 O1 1.602(2) . ?
Si1 O2 1.646(2) . ?
Si1 O3 1.625(2) . ?
Si1 O4 1.617(2) . ?
Si2 N2 1.723(3) . ?
Si2 C13 1.873(3) . ?
Si2 C14 1.879(4) . ?
Si2 C15 1.879(4) . ?
Si3 N2 1.725(2) . ?
Si3 C16 1.873(4) . ?
Si3 C17 1.881(4) . ?
Si3 C18 1.882(3) . ?
Si4 N3 1.719(3) . ?
Si4 C19 1.870(4) . ?
Si4 C20 1.874(4) . ?
Si4 C21 1.871(4) . ?
Si5 N3 1.724(3) . ?
Si5 C22 1.875(3) . ?
Si5 C23 1.881(4) . ?
Si5 C24 1.879(3) . ?
Si6 O5 1.611(2) . ?
Si6 O6 1.646(2) . ?
Si6 O7 1.623(2) . ?
Si6 O8 1.624(2) . ?
Si7 N4 1.721(2) . ?
Si7 C37A 1.838(8) . ?
Si7 C37B 1.910(9) . ?
Si7 C38 1.879(4) . ?
Si7 C39A 1.905(7) . ?
Si7 C39B 1.843(9) . ?
Si8 N4 1.724(2) . ?
Si8 C40 1.879(3) . ?
Si8 C41 1.884(3) . ?
Si8 C42 1.867(3) . ?
Si9 N5 1.726(2) . ?
Si9 C43 1.880(3) . ?
Si9 C44 1.882(3) . ?
Si9 C45 1.873(3) . ?
Si10 N5 1.716(2) . ?
Si10 C46 1.878(3) . ?
Si10 C47 1.876(3) . ?
Si10 C48 1.868(3) . ?
O2 C1 1.457(4) . ?
O3 C5 1.433(4) . ?
O4 C9 1.454(4) . ?
O6 C25 1.454(4) . ?
O7 C29 1.435(4) . ?
O8 C33 1.452(4) . ?
C1 C2 1.522(4) . ?
C1 C3 1.520(5) . ?
C1 C4 1.528(5) . ?
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 C6A 1.530(8) . ?
C5 C6B 1.524(11) . ?
C5 C7A 1.528(9) . ?
C5 C7B 1.506(12) . ?
C5 C8A 1.497(9) . ?
C5 C8B 1.526(13) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9 C10 1.524(5) . ?
C9 C11 1.525(6) . ?
C9 C12 1.522(6) . ?
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 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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 1.513(5) . ?
C25 C27 1.528(6) . ?
C25 C28 1.518(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.522(5) . ?
C29 C31 1.523(5) . ?
C29 C32 1.518(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.527(4) . ?
C33 C35 1.513(5) . ?
C33 C36 1.524(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
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 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
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 . ?
O9 C49 1.368(14) . ?
O9 C51 1.405(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.501(15) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.493(15) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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 Si3 N2 Si2 174.0(2) . . . . ?
U2 Si8 N4 Si7 165.8(2) . . . . ?
U2 Si10 N5 Si9 -174.7(2) . . . . ?
K1 Si1 O1 U1 120.5(3) . . . . ?
K1 Si1 O2 C1 175.1(3) . . . . ?
K1 Si1 O3 C5 9.8(4) . . . . ?
K1 Si1 O4 C9 177.3(2) . . . . ?
K1 Si6 O5 U2 117.7(3) . . . . ?
K1 Si6 O6 C25 171.0(3) . . . . ?
K1 Si6 O7 C29 6.8(3) . . . . ?
K1 Si6 O8 C33 -178.4(2) . . . . ?
K1 O2 C1 C2 -5.0(4) . . . . ?
K1 O2 C1 C3 -123.3(2) . . . . ?
K1 O2 C1 C4 113.3(3) . . . . ?
K1 O6 C25 C26 -125.2(3) . . . . ?
K1 O6 C25 C27 112.3(3) . . . . ?
K1 O6 C25 C28 -6.9(4) . . . . ?
Si1 O2 C1 C2 -179.0(2) . . . . ?
Si1 O2 C1 C3 62.8(4) . . . . ?
Si1 O2 C1 C4 -60.6(4) . . . . ?
Si1 O3 C5 C6A -37.7(8) . . . . ?
Si1 O3 C5 C6B -12.9(14) . . . . ?
Si1 O3 C5 C7A -154.0(8) . . . . ?
Si1 O3 C5 C7B -137.3(11) . . . . ?
Si1 O3 C5 C8A 87.2(8) . . . . ?
Si1 O3 C5 C8B 104.4(11) . . . . ?
Si1 O4 C9 C10 -59.2(5) . . . . ?
Si1 O4 C9 C11 62.6(4) . . . . ?
Si1 O4 C9 C12 -178.4(3) . . . . ?
Si6 O6 C25 C26 65.7(4) . . . . ?
Si6 O6 C25 C27 -56.8(4) . . . . ?
Si6 O6 C25 C28 -176.0(3) . . . . ?
Si6 O7 C29 C30 101.6(4) . . . . ?
Si6 O7 C29 C31 -139.8(3) . . . . ?
Si6 O7 C29 C32 -19.4(5) . . . . ?
Si6 O8 C33 C34 178.2(2) . . . . ?
Si6 O8 C33 C35 -63.3(4) . . . . ?
Si6 O8 C33 C36 59.3(4) . . . . ?
O1 Si1 O2 K1 24.44(11) . . . . ?
O1 Si1 O2 C1 -160.5(3) . . . . ?
O1 Si1 O3 C5 -50.3(4) . . . . ?
O1 Si1 O4 C9 -121.2(3) . . . . ?
O2 Si1 O1 U1 97.3(3) . . . . ?
O2 Si1 O1 K1 -23.27(11) . . . . ?
O2 Si1 O3 C5 65.5(4) . . . . ?
O2 Si1 O4 C9 124.8(3) . . . . ?
O3 Si1 O1 U1 -141.9(3) . . . . ?
O3 Si1 O1 K1 97.57(11) . . . . ?
O3 Si1 O2 K1 -98.67(11) . . . . ?
O3 Si1 O2 C1 76.4(3) . . . . ?
O3 Si1 O4 C9 4.4(3) . . . . ?
O4 Si1 O1 U1 -21.7(3) . . . . ?
O4 Si1 O1 K1 -142.25(10) . . . . ?
O4 Si1 O2 K1 144.65(10) . . . . ?
O4 Si1 O2 C1 -40.2(3) . . . . ?
O4 Si1 O3 C5 -174.5(3) . . . . ?
O5 Si6 O6 K1 25.41(12) . . . . ?
O5 Si6 O6 C25 -163.6(3) . . . . ?
O5 Si6 O7 C29 -53.6(4) . . . . ?
O5 Si6 O8 C33 -116.0(3) . . . . ?
O6 Si6 O5 U2 93.5(3) . . . . ?
O6 Si6 O5 K1 -24.17(11) . . . . ?
O6 Si6 O7 C29 62.7(3) . . . . ?
O6 Si6 O8 C33 129.7(3) . . . . ?
O7 Si6 O5 U2 -145.0(3) . . . . ?
O7 Si6 O5 K1 97.27(11) . . . . ?
O7 Si6 O6 K1 -98.03(11) . . . . ?
O7 Si6 O6 C25 73.0(3) . . . . ?
O7 Si6 O8 C33 9.4(3) . . . . ?
O8 Si6 O5 U2 -25.3(3) . . . . ?
O8 Si6 O5 K1 -143.04(10) . . . . ?
O8 Si6 O6 K1 146.01(10) . . . . ?
O8 Si6 O6 C25 -43.0(3) . . . . ?
O8 Si6 O7 C29 -177.8(3) . . . . ?
C13 Si2 N2 U1 -26.1(2) . . . . ?
C13 Si2 N2 Si3 160.89(17) . . . . ?
C14 Si2 N2 U1 93.8(2) . . . . ?
C14 Si2 N2 Si3 -79.2(2) . . . . ?
C15 Si2 N2 U1 -145.7(2) . . . . ?
C15 Si2 N2 Si3 41.3(2) . . . . ?
C16 Si3 N2 U1 -123.00(17) . . . . ?
C16 Si3 N2 Si2 51.0(2) . . . . ?
C17 Si3 N2 U1 113.39(18) . . . . ?
C17 Si3 N2 Si2 -72.6(2) . . . . ?
C18 Si3 N2 U1 -4.65(18) . . . . ?
C18 Si3 N2 Si2 169.32(17) . . . . ?
C19 Si4 N3 U1 1.3(2) . . . . ?
C19 Si4 N3 Si5 174.81(19) . . . . ?
C20 Si4 N3 U1 -117.1(2) . . . . ?
C20 Si4 N3 Si5 56.5(3) . . . . ?
C21 Si4 N3 U1 119.7(2) . . . . ?
C21 Si4 N3 Si5 -66.8(2) . . . . ?
C22 Si5 N3 U1 109.35(18) . . . . ?
C22 Si5 N3 Si4 -64.3(2) . . . . ?
C23 Si5 N3 U1 -130.63(15) . . . . ?
C23 Si5 N3 Si4 55.7(2) . . . . ?
C24 Si5 N3 U1 -8.67(18) . . . . ?
C24 Si5 N3 Si4 177.69(17) . . . . ?
C37A Si7 N4 U2 -40.5(6) . . . . ?
C37A Si7 N4 Si8 155.8(6) . . . . ?
C37B Si7 N4 U2 -57.0(5) . . . . ?
C37B Si7 N4 Si8 139.4(5) . . . . ?
C38 Si7 N4 U2 -168.27(16) . . . . ?
C38 Si7 N4 Si8 28.1(2) . . . . ?
C39A Si7 N4 U2 80.1(4) . . . . ?
C39A Si7 N4 Si8 -83.5(4) . . . . ?
C39B Si7 N4 U2 60.9(8) . . . . ?
C39B Si7 N4 Si8 -102.8(8) . . . . ?
C40 Si8 N4 U2 122.00(16) . . . . ?
C40 Si8 N4 Si7 -72.2(2) . . . . ?
C41 Si8 N4 U2 3.33(17) . . . . ?
C41 Si8 N4 Si7 169.09(16) . . . . ?
C42 Si8 N4 U2 -114.84(16) . . . . ?
C42 Si8 N4 Si7 50.9(2) . . . . ?
C43 Si9 N5 U2 108.04(17) . . . . ?
C43 Si9 N5 Si10 -77.7(2) . . . . ?
C44 Si9 N5 U2 -131.16(16) . . . . ?
C44 Si9 N5 Si10 43.1(2) . . . . ?
C45 Si9 N5 U2 -13.95(18) . . . . ?
C45 Si9 N5 Si10 160.35(16) . . . . ?
C46 Si10 N5 U2 102.69(17) . . . . ?
C46 Si10 N5 Si9 -72.0(2) . . . . ?
C47 Si10 N5 U2 -137.35(14) . . . . ?
C47 Si10 N5 Si9 48.0(2) . . . . ?
C48 Si10 N5 U2 -15.50(18) . . . . ?
C48 Si10 N5 Si9 169.85(16) . . . . ?
C49 O9 C51 C52 172.4(14) . . . . ?
C51 O9 C49 C50 -178.6(13) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -0.0000 -1.0000 -0.0523 -0.0186 0.0143
-0.0000 0.0000 1.0000 0.0523 0.0186 -0.0143
1.0000 0.0000 -0.0000 0.0639 -0.1044 0.0042
-1.0000 -0.0000 0.0000 -0.0639 0.1044 -0.0042
-1.0000 -2.0000 0.0000 -0.0369 0.1260 0.1226
0.0000 -1.0000 0.0000 0.0135 0.0108 0.0634
-0.0000 1.0000 -0.0000 -0.0135 -0.0108 -0.0634
