#------------------------------------------------------------------------------
#$Date: 2022-08-06 14:40:09 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/72/1567212.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_1567212
loop_
_publ_author_name
'Keener, Megan'
'Fadaei-Tirani, Farzaneh'
'Scopelliti, Rosario'
'Zivkovic, Ivica'
'Mazzanti, Marinella'
_publ_section_title
;
 Nitrogen activation and cleavage by a multimetallic uranium complex.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              8025
_journal_page_last               8035
_journal_paper_doi               10.1039/d2sc02997a
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C60 H144 K2 N3 O16 Si8 U2, C6 H14'
_chemical_formula_sum            'C66 H158 K2 N3 O16 Si8 U2'
_chemical_formula_weight         2028.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-01-12
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-01-12 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.8994(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.10134(10)
_cell_length_b                   30.68723(18)
_cell_length_c                   46.2387(3)
_cell_measurement_reflns_used    110276
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      74.7490
_cell_measurement_theta_min      2.4850
_cell_volume                     19983.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     52.00  87.00   0.50    1.00    --   48.00  72.00 -88.86   70
  2  ω     50.00  86.00   0.50    1.00    --   48.00  76.00  64.00   72
  3  ω     56.00  91.00   0.50    1.00    --   52.00  72.00 -44.90   70
  4  ω     61.00  96.00   0.50    1.00    --   56.00  70.00 -37.82   70
  5  ω     11.00  37.00   0.50    1.00    --   59.87 -30.00-180.00   52
  6  ω     11.00  37.00   0.50    1.00    --   59.87 -30.00 120.00   52
  7  ω     11.00  37.00   0.50    1.00    --   59.87 -30.00-150.00   52
  8  ω   -100.00 -65.00   0.50    1.00    --  -60.00 -69.00  95.67   70
  9  ω   -110.00 -73.00   0.50    1.00    --  -64.00 -51.00 127.90   74
 10  ω   -114.00 -77.00   0.50    1.00    --  -68.00 -52.00 171.13   74
 11  ω   -115.00 -77.00   0.50    1.00    --  -68.00 -48.00-139.60   76
 12  ω     32.00  83.00   0.50    2.00    --   71.88 -95.00   0.00  102
 13  ω   -112.00 -76.00   0.50    1.00    --  -72.00 -71.00  69.71   72
 14  ω     34.00  84.00   0.50    2.00    --   73.64 -95.00 -60.00  100
 15  ω     75.00 123.00   0.50    2.00    --   73.64  30.00   0.00   96
 16  ω     34.00  84.00   0.50    2.00    --   73.64 -95.00  30.00  100
 17  ω     34.00  84.00   0.50    2.00    --   73.64 -95.00-150.00  100
 18  ω   -107.00 -30.00   0.50    2.00    --  -76.11 125.00-120.00  154
 19  ω   -122.00 -74.00   0.50    2.00    --  -76.11-125.00   0.00   96
 20  ω   -107.00 -30.00   0.50    2.00    --  -76.11 125.00  90.00  154
 21  ω   -115.00 -79.00   0.50    2.00    --  -76.55 -74.00  50.87   72
 22  ω   -120.00 -84.00   0.50    2.00    --  -76.55 -61.00  20.29   72
 23  ω   -121.00 -84.00   0.50    2.00    --  -76.55 -58.00-168.14   74
 24  ω   -124.00 -86.00   0.50    2.00    --  -76.55 -44.00 -95.30   76
 25  ω     35.00 112.00   0.50    2.00    --   81.22-125.00 150.00  154
 26  ω     79.00 127.00   0.50    2.00    --   81.22 125.00-180.00   96
 27  ω     35.00 112.00   0.50    2.00    --   81.22-125.00-150.00  154
 28  ω     79.00 127.00   0.50    2.00    --   81.22 125.00  60.00   96
 29  ω     41.00  92.00   0.50    2.00    --   81.22 -95.00  60.00  102
 30  ω     79.00 127.00   0.50    2.00    --   81.22 125.00 120.00   96
 31  ω     35.00 112.00   0.50    2.00    --   81.22-125.00  60.00  154
 32  ω     41.00  92.00   0.50    2.00    --   81.22 -95.00-120.00  102
 33  ω     35.00 112.00   0.50    2.00    --   81.22-125.00-120.00  154
 34  ω     79.00 127.00   0.50    2.00    --   81.22 125.00 -30.00   96
 35  ω     79.00 127.00   0.50    2.00    --   81.22 125.00  30.00   96
 36  ω     35.00 112.00   0.50    2.00    --   81.22-125.00   0.00  154
 37  ω     35.00 112.00   0.50    2.00    --   81.22-125.00 -30.00  154
 38  ω      6.00  33.00   0.50    1.00    --   16.00  94.00  50.43   54
 39  ω     15.00  42.00   0.50    1.00    --   20.00  86.00 -11.78   54
 40  ω     16.00  42.00   0.50    1.00    --   20.00  85.00 135.68   52
 41  ω     15.00  42.00   0.50    1.00    --   20.00  86.00 -85.09   54
 42  ω     11.00  40.00   0.50    1.00    --   20.00  92.00-173.12   58
 43  ω     42.00  78.00   0.50    1.00    --   40.00  75.00  22.78   72
 44  ω     41.00  77.00   0.50    1.00    --   40.00  77.00-153.76   72
 45  ω     47.00  83.00   0.50    1.00    --   44.00  73.00 143.50   72
 46  ω   -114.00 -83.00   0.50    2.00    --  -76.00 -75.00-128.75   62
 47  ω   -122.00 -74.00   0.50    2.00    --  -76.11-125.00-180.00   96
 48  ω   -121.00 -85.00   0.50    2.00    --  -76.55 -55.00  -7.37   72
 49  ω     79.00 127.00   0.50    2.00    --   81.22 125.00-150.00   96
;
_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      -0.1092504000
_diffrn_orient_matrix_UB_12      -0.0007280000
_diffrn_orient_matrix_UB_13      -0.0000479000
_diffrn_orient_matrix_UB_21      -0.0050965000
_diffrn_orient_matrix_UB_22      0.0325032000
_diffrn_orient_matrix_UB_23      -0.0254274000
_diffrn_orient_matrix_UB_31      -0.0022875000
_diffrn_orient_matrix_UB_32      -0.0382349000
_diffrn_orient_matrix_UB_33      -0.0216077000
_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  0.1273
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            355501
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         2.395
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.128
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.062
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.118a (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 intense red'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       plate
_exptl_crystal_F_000             8296
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.025
_refine_diff_density_max         10.736
_refine_diff_density_min         -5.880
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1856
_refine_ls_number_reflns         35299
_refine_ls_number_restraints     3229
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0839
_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)+(0.0984P)²+465.3323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2147
_refine_ls_wR_factor_ref         0.2218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29878
_reflns_number_total             35299
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02997a2.cif
_cod_data_source_block           mk-464
_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_database_code               1567212
_shelx_shelxl_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C64 H154 Cs K N3 O17 Si8 U2'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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
 C201-C202 = C202-C203 = C203-C204 = C204-C205 = C205-C206
 1.52 with sigma of 0.02
 C212-C211 = C211-C210 = C210-C209 = C209-C208 = C208-C207
 1.52 with sigma of 0.02
 C52-C49 = C50-C49 = C51-C49 = C22-C21 = C23-C21 = C7-C5 = C6-C5 = C25-C27 =
 C152-C149 = C151-C149 = C150-C149 = C29-C30 = C29-C32 = C45-C46 = C45-C47 =
 C45-C48 = C65-C66 = C65-C68 = C69-C70 = C141-C143 = C141-C144 = C141-C142 =
 C145-C146 = C145-C147 = C145-C148 = C161-C162 = C165-C166 = C165-C167 = C161-
 C163 = C161-C164 = C121-C123 = C121-C122 = C101-C104 = C25-C26 = C5-C8
 1.52 with sigma of 0.01
 C212-C210 = C209-C207
 2.53 with sigma of 0.04
 C211-C209 = C210-C208
 2.54 with sigma of 0.04
 C201-C203 = C204-C206
 2.53 with sigma of 0.04
 C202-C204 = C203-C205
 2.54 with sigma of 0.04
 C52-C50 \\sim C50-C51 \\sim C51-C52
 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
Uanis(K1) = Uanis(K4B)
Uanis(K1) = Uanis(K3A)
Uanis(K1) = Uanis(K3B)
Uanis(K1) = Uanis(K4A)
Uanis(K1) = Uanis(K2)
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(K4B)=1-FVAR(1)
 Sof(K4A)=FVAR(1)
 Sof(K3B)=1-FVAR(2)
 Sof(K3A)=FVAR(2)
 Sof(O43B)=Sof(O44B)=1-FVAR(3)
 Sof(O43A)=Sof(O44A)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C202(H20D,H20E), C203(H20F,H20G), C204(H20H,H20I), C205(H20J,H20K), C208(H20R,
 H20S), C209(H20T,H20U), C210(H21A,H21B), C211(H21C,H21D)
6.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C81(H81A,H81B,H81C), C82(H82A,H82B,
 H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,
 H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C),
 C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C102(H10D,H10E,
 H10F), C103(H10G,H10H,H10I), C104(H10J,H10K,H10L), C106(H10M,H10N,H10O),
 C107(H10P,H10Q,H10R), C108(H10S,H10T,H10U), C110(H11D,H11E,H11F), C111(H11G,
 H11H,H11I), C112(H11J,H11K,H11L), C122(H12D,H12E,H12F), C123(H12G,H12H,H12I),
 C124(H12J,H12K,H12L), C126(H12M,H12N,H12O), C127(H12P,H12Q,H12R), C128(H12S,
 H12T,H12U), C130(H13A,H13B,H13C), C131(H13D,H13E,H13F), C132(H13G,H13H,H13I),
 C142(H14A,H14B,H14C), C143(H14D,H14E,H14F), C144(H14G,H14H,H14I), C146(H14J,
 H14K,H14L), C147(H14M,H14N,H14O), C148(H14P,H14Q,H14R), C150(H15A,H15B,H15C),
 C151(H15D,H15E,H15F), C152(H15G,H15H,H15I), C162(H16A,H16B,H16C), C163(H16D,
 H16E,H16F), C164(H16G,H16H,H16I), C166(H16J,H16K,H16L), C167(H16M,H16N,H16O),
 C168(H16P,H16Q,H16R), C170(H17A,H17B,H17C), C171(H17D,H17E,H17F), C172(H17G,
 H17H,H17I), C181(H18A,H18B,H18C), C182(H18D,H18E,H18F), C183(H18G,H18H,H18I),
 C184(H18J,H18K,H18L), C185(H18M,H18N,H18O), C186(H18P,H18Q,H18R), C187(H18S,
 H18T,H18U), C188(H18V,H18W,H18X), C189(H18Y,H,HA), C190(H19A,H19B,H19C),
 C191(H19D,H19E,H19F), C192(H19G,H19H,H19I), C201(H20A,H20B,H20C), C206(H20L,
 H20M,H20N), C207(H20O,H20P,H20Q), C212(H21E,H21F,H21G)
;
_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 10.080
_oxdiff_exptl_absorpt_empirical_full_min 0.253
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.41391(3) 0.42711(2) 0.73742(2) 0.02939(11) Uani 1 1 d . . . . .
U2 U 0.40974(3) 0.29421(2) 0.74134(2) 0.03410(12) Uani 1 1 d . . . . .
K1 K 0.51788(17) 0.36330(7) 0.67636(6) 0.0310(3) Uani 1 1 d . . . . .
K2 K 0.17642(17) 0.35916(7) 0.71271(6) 0.0310(3) Uani 1 1 d . . . . .
Si1 Si 0.4901(3) 0.47056(12) 0.66495(8) 0.0391(7) Uani 1 1 d . U . . .
Si2 Si 0.1596(3) 0.47037(15) 0.73763(9) 0.0482(9) Uani 1 1 d . U . . .
Si3 Si 0.1591(3) 0.25132(14) 0.73994(9) 0.0443(8) Uani 1 1 d . U . . .
Si4 Si 0.5217(3) 0.25627(12) 0.67401(9) 0.0416(8) Uani 1 1 d . U . . .
Si5 Si 0.6547(3) 0.42781(16) 0.76545(9) 0.0496(9) Uani 1 1 d . U . . .
Si6 Si 0.5181(3) 0.47608(16) 0.80024(10) 0.0566(11) Uani 1 1 d . U . . .
Si7 Si 0.5930(4) 0.25011(19) 0.78874(14) 0.0764(14) Uani 1 1 d . U . . .
Si8 Si 0.4344(4) 0.30081(18) 0.81552(10) 0.0608(11) Uani 1 1 d . U . . .
O1 O 0.4605(7) 0.4468(3) 0.69333(19) 0.0408(17) Uani 1 1 d . U . . .
O2 O 0.5786(8) 0.4432(4) 0.6536(2) 0.0541(17) Uani 1 1 d . U . . .
O3 O 0.5033(9) 0.5240(4) 0.6653(2) 0.0625(19) Uani 1 1 d . U . . .
O4 O 0.4123(8) 0.4633(4) 0.6378(2) 0.0564(17) Uani 1 1 d . U . . .
O21 O 0.2587(6) 0.4447(3) 0.7397(2) 0.0453(18) Uani 1 1 d . U . . .
O22 O 0.1675(8) 0.5205(4) 0.7243(3) 0.0646(19) Uani 1 1 d . U . . .
O23 O 0.1087(8) 0.4758(4) 0.7670(2) 0.0598(18) Uani 1 1 d . U . . .
O24 O 0.0951(8) 0.4414(4) 0.7137(3) 0.0653(19) Uani 1 1 d . U . . .
O41 O 0.2585(7) 0.2743(4) 0.7357(2) 0.0527(19) Uani 1 1 d . U . . .
O42 O 0.0927(8) 0.2856(4) 0.7551(3) 0.0635(18) Uani 1 1 d . U . . .
O43A O 0.1558(14) 0.1998(7) 0.7480(5) 0.0540(17) Uani 0.539(12) 1 d . U P A 1
O43B O 0.1752(16) 0.2218(8) 0.7697(5) 0.0542(19) Uani 0.461(12) 1 d . U P A 2
O44A O 0.0998(14) 0.2564(7) 0.7082(5) 0.0552(18) Uani 0.539(12) 1 d . U P A 1
O44B O 0.1085(16) 0.2184(8) 0.7168(5) 0.0533(17) Uani 0.461(12) 1 d . U P A 2
O61 O 0.4751(7) 0.2624(3) 0.7039(2) 0.0489(18) Uani 1 1 d . U . . .
O62 O 0.5350(8) 0.2070(3) 0.6631(2) 0.0551(17) Uani 1 1 d . U . . .
O63 O 0.6223(7) 0.2811(4) 0.6760(2) 0.0552(17) Uani 1 1 d . U . . .
O64 O 0.4670(8) 0.2855(4) 0.6486(2) 0.0585(18) Uani 1 1 d . U . . .
N1 N 0.4041(7) 0.3572(4) 0.7285(2) 0.038(2) Uani 1 1 d . . . . .
N2 N 0.5424(9) 0.4443(4) 0.7715(3) 0.0499(17) Uani 1 1 d . U . . .
N3 N 0.4893(10) 0.2792(5) 0.7862(3) 0.0636(18) Uani 1 1 d . U . . .
C1 C 0.6332(12) 0.4468(6) 0.6281(3) 0.057(2) Uani 1 1 d . U . . .
C2 C 0.6158(13) 0.4060(6) 0.6102(4) 0.065(3) Uani 1 1 d . U . . .
H2A H 0.635610 0.380435 0.621670 0.098 Uiso 1 1 calc R U . . .
H2B H 0.652555 0.407503 0.592802 0.098 Uiso 1 1 calc R U . . .
H2C H 0.548077 0.403727 0.604568 0.098 Uiso 1 1 calc R U . . .
C3 C 0.7362(12) 0.4461(6) 0.6400(4) 0.062(3) Uani 1 1 d . U . . .
H3A H 0.748897 0.418537 0.650185 0.093 Uiso 1 1 calc R U . . .
H3B H 0.747088 0.470437 0.653492 0.093 Uiso 1 1 calc R U . . .
H3C H 0.778677 0.448845 0.623980 0.093 Uiso 1 1 calc R U . . .
C4 C 0.6115(13) 0.4873(6) 0.6109(4) 0.067(4) Uani 1 1 d . U . . .
H4A H 0.628771 0.512963 0.622620 0.100 Uiso 1 1 calc R U . . .
H4B H 0.543460 0.488232 0.605388 0.100 Uiso 1 1 calc R U . . .
H4C H 0.647943 0.487161 0.593411 0.100 Uiso 1 1 calc R U . . .
C5 C 0.5527(12) 0.5513(5) 0.6859(4) 0.073(3) Uani 1 1 d D U . . .
C6 C 0.6492(14) 0.5379(8) 0.6982(6) 0.103(5) Uani 1 1 d D U . . .
H6A H 0.664187 0.553990 0.716146 0.155 Uiso 1 1 calc R U . . .
H6B H 0.696969 0.544512 0.684115 0.155 Uiso 1 1 calc R U . . .
H6C H 0.649395 0.506589 0.702208 0.155 Uiso 1 1 calc R U . . .
C7 C 0.5596(18) 0.5932(6) 0.6690(5) 0.091(4) Uani 1 1 d D U . . .
H7A H 0.496264 0.601798 0.661459 0.136 Uiso 1 1 calc R U . . .
H7B H 0.601105 0.588742 0.652921 0.136 Uiso 1 1 calc R U . . .
H7C H 0.586094 0.616116 0.681792 0.136 Uiso 1 1 calc R U . . .
C8 C 0.4929(16) 0.5550(8) 0.7121(4) 0.092(4) Uani 1 1 d D U . . .
H8A H 0.532583 0.565202 0.728777 0.138 Uiso 1 1 calc R U . . .
H8B H 0.466403 0.526337 0.716520 0.138 Uiso 1 1 calc R U . . .
H8C H 0.441099 0.575700 0.708055 0.138 Uiso 1 1 calc R U . . .
C9 C 0.3146(13) 0.4714(6) 0.6328(4) 0.060(2) Uani 1 1 d . U . . .
C10 C 0.2761(14) 0.5106(6) 0.6473(4) 0.071(4) Uani 1 1 d . U . . .
H10A H 0.212932 0.517416 0.638710 0.107 Uiso 1 1 calc R U . . .
H10B H 0.318570 0.535394 0.644844 0.107 Uiso 1 1 calc R U . . .
H10C H 0.271399 0.504528 0.668030 0.107 Uiso 1 1 calc R U . . .
C11 C 0.2683(14) 0.4314(6) 0.6437(4) 0.068(4) Uani 1 1 d . U . . .
H11A H 0.270664 0.431889 0.664950 0.101 Uiso 1 1 calc R U . . .
H11B H 0.301856 0.405542 0.637114 0.101 Uiso 1 1 calc R U . . .
H11C H 0.201967 0.430377 0.636339 0.101 Uiso 1 1 calc R U . . .
C12 C 0.3028(14) 0.4749(7) 0.6004(4) 0.071(4) Uani 1 1 d . U . . .
H12A H 0.324947 0.447966 0.591540 0.106 Uiso 1 1 calc R U . . .
H12B H 0.340031 0.499573 0.593695 0.106 Uiso 1 1 calc R U . . .
H12C H 0.235568 0.479433 0.594706 0.106 Uiso 1 1 calc R U . . .
C21 C 0.1829(13) 0.5618(6) 0.7368(4) 0.075(2) Uani 1 1 d D U . . .
C22 C 0.2635(14) 0.5606(7) 0.7597(4) 0.085(4) Uani 1 1 d D U . . .
H22A H 0.320981 0.549571 0.751171 0.128 Uiso 1 1 calc R U . . .
H22B H 0.246347 0.541425 0.775552 0.128 Uiso 1 1 calc R U . . .
H22C H 0.275230 0.590093 0.767212 0.128 Uiso 1 1 calc R U . . .
C23 C 0.2036(16) 0.5900(7) 0.7110(4) 0.086(4) Uani 1 1 d D U . . .
H23A H 0.205259 0.620636 0.716884 0.129 Uiso 1 1 calc R U . . .
H23B H 0.153862 0.585728 0.695693 0.129 Uiso 1 1 calc R U . . .
H23C H 0.265236 0.581737 0.703748 0.129 Uiso 1 1 calc R U . . .
C24 C 0.0895(16) 0.5766(8) 0.7488(5) 0.092(4) Uani 1 1 d . U . . .
H24A H 0.075108 0.558397 0.765458 0.138 Uiso 1 1 calc R U . . .
H24B H 0.038270 0.573858 0.733797 0.138 Uiso 1 1 calc R U . . .
H24C H 0.094978 0.607107 0.754985 0.138 Uiso 1 1 calc R U . . .
C25 C 0.0902(10) 0.4515(6) 0.7928(3) 0.062(2) Uani 1 1 d D U . . .
C26 C 0.1217(13) 0.4798(6) 0.8183(4) 0.072(4) Uani 1 1 d D U . . .
H26A H 0.108073 0.464912 0.836398 0.108 Uiso 1 1 calc R U . . .
H26B H 0.087460 0.507606 0.817222 0.108 Uiso 1 1 calc R U . . .
H26C H 0.190133 0.485301 0.817913 0.108 Uiso 1 1 calc R U . . .
C27 C -0.0151(10) 0.4423(7) 0.7931(4) 0.073(4) Uani 1 1 d D U . . .
H27A H -0.028914 0.427390 0.811167 0.109 Uiso 1 1 calc R U . . .
H27B H -0.034161 0.423697 0.776599 0.109 Uiso 1 1 calc R U . . .
H27C H -0.050321 0.469791 0.791771 0.109 Uiso 1 1 calc R U . . .
C28 C 0.1443(13) 0.4091(6) 0.7935(4) 0.065(3) Uani 1 1 d . U . . .
H28A H 0.211631 0.414909 0.790814 0.098 Uiso 1 1 calc R U . . .
H28B H 0.119034 0.390123 0.777902 0.098 Uiso 1 1 calc R U . . .
H28C H 0.137386 0.394764 0.812202 0.098 Uiso 1 1 calc R U . . .
C29 C 0.0076(12) 0.4495(7) 0.6966(4) 0.079(3) Uani 1 1 d D U . . .
C30 C -0.0713(14) 0.4618(9) 0.7159(5) 0.101(4) Uani 1 1 d D U . . .
H30A H -0.065015 0.492510 0.721367 0.152 Uiso 1 1 calc R U . . .
H30B H -0.067559 0.443595 0.733301 0.152 Uiso 1 1 calc R U . . .
H30C H -0.132675 0.457158 0.705399 0.152 Uiso 1 1 calc R U . . .
C31 C -0.0161(17) 0.4047(9) 0.6834(5) 0.101(4) Uani 1 1 d . U . . .
H31A H -0.004759 0.382060 0.698086 0.152 Uiso 1 1 calc R U . . .
H31B H 0.024327 0.399351 0.667107 0.152 Uiso 1 1 calc R U . . .
H31C H -0.082917 0.404097 0.676453 0.152 Uiso 1 1 calc R U . . .
C32 C 0.0245(14) 0.4818(8) 0.6727(4) 0.088(4) Uani 1 1 d D U . . .
H32A H -0.023399 0.477598 0.656834 0.132 Uiso 1 1 calc R U . . .
H32B H 0.087915 0.477159 0.665502 0.132 Uiso 1 1 calc R U . . .
H32C H 0.019943 0.511535 0.680225 0.132 Uiso 1 1 calc R U . . .
C41 C -0.0021(12) 0.2845(6) 0.7654(4) 0.063(2) Uani 1 1 d . U . . .
C42 C -0.0585(13) 0.3195(7) 0.7488(5) 0.076(4) Uani 1 1 d . U . . .
H42A H -0.050238 0.316022 0.727971 0.114 Uiso 1 1 calc R U . . .
H42B H -0.035603 0.348331 0.754996 0.114 Uiso 1 1 calc R U . . .
H42C H -0.125895 0.316703 0.752623 0.114 Uiso 1 1 calc R U . . .
C43 C 0.0096(14) 0.2963(6) 0.7976(4) 0.070(4) Uani 1 1 d . U . . .
H43A H -0.053141 0.300593 0.805401 0.104 Uiso 1 1 calc R U . . .
H43B H 0.046563 0.323250 0.799899 0.104 Uiso 1 1 calc R U . . .
H43C H 0.042733 0.272668 0.808179 0.104 Uiso 1 1 calc R U . . .
C44 C -0.0490(12) 0.2397(6) 0.7629(4) 0.067(4) Uani 1 1 d . U . . .
H44A H -0.115518 0.241995 0.767931 0.101 Uiso 1 1 calc R U . . .
H44B H -0.015582 0.219388 0.776276 0.101 Uiso 1 1 calc R U . . .
H44C H -0.045940 0.228897 0.743058 0.101 Uiso 1 1 calc R U . . .
C45 C 0.2132(10) 0.1759(5) 0.7698(3) 0.062(2) Uani 1 1 d D U . . .
C46 C 0.2361(16) 0.1854(8) 0.8015(4) 0.086(4) Uani 1 1 d D U . . .
H46A H 0.288858 0.206156 0.803353 0.130 Uiso 1 1 calc R U . . .
H46B H 0.254064 0.158287 0.811550 0.130 Uiso 1 1 calc R U . . .
H46C H 0.180160 0.197899 0.810147 0.130 Uiso 1 1 calc R U . . .
C47 C 0.1413(14) 0.1392(6) 0.7686(5) 0.080(4) Uani 1 1 d D U . . .
H47A H 0.135424 0.127524 0.748862 0.120 Uiso 1 1 calc R U . . .
H47B H 0.079569 0.150343 0.774060 0.120 Uiso 1 1 calc R U . . .
H47C H 0.162416 0.116105 0.782033 0.120 Uiso 1 1 calc R U . . .
C48 C 0.3034(12) 0.1655(7) 0.7548(4) 0.079(4) Uani 1 1 d D U . . .
H48A H 0.339556 0.143266 0.765850 0.118 Uiso 1 1 calc R U . . .
H48B H 0.341873 0.191916 0.753439 0.118 Uiso 1 1 calc R U . . .
H48C H 0.287093 0.154439 0.735248 0.118 Uiso 1 1 calc R U . . .
C49 C 0.0893(8) 0.2238(4) 0.6855(4) 0.061(2) Uani 1 1 d D U . . .
C50 C 0.0112(10) 0.1902(5) 0.6867(5) 0.080(4) Uani 1 1 d D U . . .
H50A H -0.043680 0.202982 0.695713 0.119 Uiso 1 1 calc R U . . .
H50B H 0.034226 0.165060 0.698105 0.119 Uiso 1 1 calc R U . . .
H50C H -0.007561 0.180664 0.666987 0.119 Uiso 1 1 calc R U . . .
C51 C 0.1802(10) 0.2041(5) 0.6752(4) 0.071(4) Uani 1 1 d D U . . .
H51A H 0.168099 0.191608 0.655826 0.107 Uiso 1 1 calc R U . . .
H51B H 0.202520 0.181227 0.688614 0.107 Uiso 1 1 calc R U . . .
H51C H 0.228858 0.226861 0.674314 0.107 Uiso 1 1 calc R U . . .
C52 C 0.0580(12) 0.2625(5) 0.6671(4) 0.079(3) Uani 1 1 d D U . . .
H52A H 0.097543 0.287833 0.672509 0.119 Uiso 1 1 calc R U . . .
H52B H -0.008578 0.269203 0.670331 0.119 Uiso 1 1 calc R U . . .
H52C H 0.064929 0.255643 0.646652 0.119 Uiso 1 1 calc R U . . .
C61 C 0.5231(14) 0.1657(5) 0.6757(4) 0.064(2) Uani 1 1 d . U . . .
C62 C 0.5713(16) 0.1614(7) 0.7044(5) 0.082(4) Uani 1 1 d . U . . .
H62A H 0.531282 0.173853 0.719051 0.123 Uiso 1 1 calc R U . . .
H62B H 0.631999 0.176962 0.704711 0.123 Uiso 1 1 calc R U . . .
H62C H 0.582746 0.130509 0.708680 0.123 Uiso 1 1 calc R U . . .
C63 C 0.4175(13) 0.1577(6) 0.6799(5) 0.071(4) Uani 1 1 d . U . . .
H63A H 0.409428 0.129588 0.689432 0.107 Uiso 1 1 calc R U . . .
H63B H 0.382936 0.157529 0.660936 0.107 Uiso 1 1 calc R U . . .
H63C H 0.392601 0.181004 0.691849 0.107 Uiso 1 1 calc R U . . .
C64 C 0.5629(16) 0.1334(6) 0.6536(5) 0.079(4) Uani 1 1 d . U . . .
H64A H 0.629655 0.140237 0.650733 0.118 Uiso 1 1 calc R U . . .
H64B H 0.526232 0.135860 0.635096 0.118 Uiso 1 1 calc R U . . .
H64C H 0.558004 0.103546 0.660969 0.118 Uiso 1 1 calc R U . . .
C65 C 0.7115(11) 0.2766(5) 0.6642(4) 0.063(2) Uani 1 1 d D U . . .
C66 C 0.7635(13) 0.2357(6) 0.6737(5) 0.081(4) Uani 1 1 d D U . . .
H66A H 0.718976 0.211180 0.673441 0.121 Uiso 1 1 calc R U . . .
H66B H 0.791294 0.239653 0.693415 0.121 Uiso 1 1 calc R U . . .
H66C H 0.814098 0.229706 0.660509 0.121 Uiso 1 1 calc R U . . .
C67 C 0.6895(14) 0.2732(7) 0.6306(4) 0.077(4) Uani 1 1 d . U . . .
H67A H 0.746083 0.262759 0.621296 0.115 Uiso 1 1 calc R U . . .
H67B H 0.671723 0.301968 0.622939 0.115 Uiso 1 1 calc R U . . .
H67C H 0.637059 0.252738 0.626755 0.115 Uiso 1 1 calc R U . . .
C68 C 0.7691(12) 0.3175(6) 0.6702(5) 0.073(4) Uani 1 1 d D U . . .
H68A H 0.836284 0.311446 0.667425 0.109 Uiso 1 1 calc R U . . .
H68B H 0.761288 0.327013 0.690129 0.109 Uiso 1 1 calc R U . . .
H68C H 0.747012 0.340522 0.656764 0.109 Uiso 1 1 calc R U . . .
C69 C 0.3820(12) 0.2868(6) 0.6320(4) 0.067(2) Uani 1 1 d D U . . .
C70 C 0.3091(13) 0.3079(7) 0.6510(4) 0.075(4) Uani 1 1 d D U . . .
H70A H 0.327651 0.338083 0.655248 0.113 Uiso 1 1 calc R U . . .
H70B H 0.306424 0.291587 0.669199 0.113 Uiso 1 1 calc R U . . .
H70C H 0.246488 0.307456 0.640820 0.113 Uiso 1 1 calc R U . . .
C71 C 0.3579(15) 0.2408(7) 0.6210(4) 0.074(4) Uani 1 1 d . U . . .
H71A H 0.350722 0.221296 0.637554 0.111 Uiso 1 1 calc R U . . .
H71B H 0.409197 0.230097 0.609361 0.111 Uiso 1 1 calc R U . . .
H71C H 0.298442 0.241551 0.609114 0.111 Uiso 1 1 calc R U . . .
C72 C 0.3935(14) 0.3187(7) 0.6073(4) 0.079(4) Uani 1 1 d . U . . .
H72A H 0.330857 0.325983 0.598508 0.118 Uiso 1 1 calc R U . . .
H72B H 0.432398 0.305330 0.592759 0.118 Uiso 1 1 calc R U . . .
H72C H 0.424552 0.345225 0.614800 0.118 Uiso 1 1 calc R U . . .
C81 C 0.7039(12) 0.3864(6) 0.7917(4) 0.064(3) Uani 1 1 d . U . . .
H81A H 0.702574 0.397933 0.811385 0.095 Uiso 1 1 calc R U . . .
H81B H 0.769570 0.379611 0.787247 0.095 Uiso 1 1 calc R U . . .
H81C H 0.665501 0.359775 0.790099 0.095 Uiso 1 1 calc R U . . .
C82 C 0.6613(10) 0.4011(6) 0.7291(3) 0.054(3) Uani 1 1 d . U . . .
H82A H 0.620037 0.375410 0.728190 0.081 Uiso 1 1 calc R U . . .
H82B H 0.726927 0.392246 0.726217 0.081 Uiso 1 1 calc R U . . .
H82C H 0.640447 0.421754 0.713903 0.081 Uiso 1 1 calc R U . . .
C83 C 0.7379(12) 0.4755(7) 0.7663(4) 0.066(3) Uani 1 1 d . U . . .
H83A H 0.733893 0.490254 0.747482 0.098 Uiso 1 1 calc R U . . .
H83B H 0.803030 0.465282 0.770452 0.098 Uiso 1 1 calc R U . . .
H83C H 0.720348 0.495923 0.781430 0.098 Uiso 1 1 calc R U . . .
C84 C 0.5906(12) 0.4641(6) 0.8345(4) 0.062(3) Uani 1 1 d . U . . .
H84A H 0.584123 0.433235 0.839448 0.093 Uiso 1 1 calc R U . . .
H84B H 0.568061 0.482106 0.850243 0.093 Uiso 1 1 calc R U . . .
H84C H 0.657484 0.470719 0.831649 0.093 Uiso 1 1 calc R U . . .
C85 C 0.5315(15) 0.5345(6) 0.7925(4) 0.077(4) Uani 1 1 d . U . . .
H85A H 0.591840 0.539433 0.783407 0.115 Uiso 1 1 calc R U . . .
H85B H 0.530944 0.551053 0.810653 0.115 Uiso 1 1 calc R U . . .
H85C H 0.478926 0.544210 0.779416 0.115 Uiso 1 1 calc R U . . .
C86 C 0.3927(12) 0.4677(7) 0.8096(4) 0.067(3) Uani 1 1 d . U . . .
H86A H 0.350348 0.474117 0.792732 0.100 Uiso 1 1 calc R U . . .
H86B H 0.377856 0.487120 0.825609 0.100 Uiso 1 1 calc R U . . .
H86C H 0.383827 0.437334 0.815563 0.100 Uiso 1 1 calc R U . . .
C87 C 0.6761(15) 0.2639(7) 0.8212(5) 0.087(4) Uani 1 1 d . U . . .
H87A H 0.693269 0.294855 0.820471 0.130 Uiso 1 1 calc R U . . .
H87B H 0.733680 0.246119 0.820621 0.130 Uiso 1 1 calc R U . . .
H87C H 0.644215 0.257960 0.839081 0.130 Uiso 1 1 calc R U . . .
C88 C 0.5657(16) 0.1893(7) 0.7899(6) 0.096(4) Uani 1 1 d . U . . .
H88A H 0.556457 0.180473 0.809924 0.144 Uiso 1 1 calc R U . . .
H88B H 0.618845 0.172906 0.782399 0.144 Uiso 1 1 calc R U . . .
H88C H 0.507826 0.183233 0.777947 0.144 Uiso 1 1 calc R U . . .
C89 C 0.6647(14) 0.2619(7) 0.7560(5) 0.085(4) Uani 1 1 d . U . . .
H89A H 0.627016 0.254509 0.738338 0.127 Uiso 1 1 calc R U . . .
H89B H 0.722865 0.244299 0.757129 0.127 Uiso 1 1 calc R U . . .
H89C H 0.681459 0.292851 0.755773 0.127 Uiso 1 1 calc R U . . .
C90 C 0.3146(12) 0.3229(6) 0.8017(4) 0.062(3) Uani 1 1 d . U . . .
H90A H 0.323993 0.345309 0.787057 0.094 Uiso 1 1 calc R U . . .
H90B H 0.281592 0.335536 0.817851 0.094 Uiso 1 1 calc R U . . .
H90C H 0.276329 0.299076 0.793077 0.094 Uiso 1 1 calc R U . . .
C91 C 0.4993(14) 0.3473(7) 0.8334(4) 0.075(4) Uani 1 1 d . U . . .
H91A H 0.562505 0.337653 0.840464 0.112 Uiso 1 1 calc R U . . .
H91B H 0.463831 0.357815 0.849693 0.112 Uiso 1 1 calc R U . . .
H91C H 0.505676 0.370993 0.819372 0.112 Uiso 1 1 calc R U . . .
C92 C 0.4155(15) 0.2591(7) 0.8452(4) 0.079(4) Uani 1 1 d . U . . .
H92A H 0.393220 0.231620 0.836430 0.118 Uiso 1 1 calc R U . . .
H92B H 0.367936 0.270055 0.858128 0.118 Uiso 1 1 calc R U . . .
H92C H 0.475532 0.254124 0.856308 0.118 Uiso 1 1 calc R U . . .
U3 U 0.92186(3) 0.32745(2) 0.48763(2) 0.02515(11) Uani 1 1 d . . . . .
U4 U 0.91629(3) 0.19507(2) 0.49398(2) 0.02694(11) Uani 1 1 d . . . . .
K3A K 1.0030(4) 0.25112(12) 0.42595(11) 0.0310(3) Uani 0.612(6) 1 d . U P B 1
K3B K 0.9576(6) 0.2476(2) 0.41781(17) 0.0310(3) Uani 0.388(6) 1 d . U P B 2
K4A K 0.6820(3) 0.26499(15) 0.48559(16) 0.0310(3) Uani 0.513(6) 1 d . U P B 1
K4B K 0.6805(4) 0.26277(15) 0.46922(17) 0.0310(3) Uani 0.487(6) 1 d . U P B 2
Si9 Si 1.0416(2) 0.35335(10) 0.41705(7) 0.0289(6) Uani 1 1 d . U . . .
Si10 Si 0.6698(2) 0.37253(12) 0.47855(8) 0.0351(7) Uani 1 1 d . U . . .
Si11 Si 0.6594(3) 0.15948(17) 0.49927(12) 0.0609(10) Uani 1 1 d . U . . .
Si12 Si 0.9973(3) 0.13836(12) 0.42765(9) 0.0444(8) Uani 1 1 d . U . . .
Si13 Si 1.0799(3) 0.37494(12) 0.54071(8) 0.0390(8) Uani 1 1 d . U . . .
Si14 Si 0.9142(3) 0.32921(14) 0.56411(8) 0.0449(9) Uani 1 1 d . U . . .
Si15 Si 1.1560(3) 0.20019(14) 0.51904(10) 0.0494(9) Uani 1 1 d . U . . .
Si16 Si 1.0250(4) 0.15538(15) 0.55880(10) 0.0590(11) Uani 1 1 d . U . . .
O101 O 1.0049(6) 0.3429(3) 0.44800(18) 0.0332(15) Uani 1 1 d . U . . .
O102 O 0.9582(7) 0.3371(3) 0.39422(19) 0.0413(15) Uani 1 1 d . U . . .
O103 O 1.0739(7) 0.4033(3) 0.41181(19) 0.0387(15) Uani 1 1 d . U . . .
O104 O 1.1339(6) 0.3235(3) 0.40983(19) 0.0382(15) Uani 1 1 d . U . . .
O121 O 0.7719(6) 0.3504(3) 0.48213(19) 0.0364(16) Uani 1 1 d . U . . .
O122 O 0.6119(7) 0.3575(3) 0.4482(2) 0.0494(17) Uani 1 1 d . U . . .
O123 O 0.6676(7) 0.4250(3) 0.4790(2) 0.0472(16) Uani 1 1 d . U . . .
O124 O 0.6053(7) 0.3500(3) 0.5026(2) 0.0439(16) Uani 1 1 d . U . . .
O141 O 0.7657(7) 0.1757(4) 0.5005(3) 0.059(2) Uani 1 1 d . U . . .
O142 O 0.6103(9) 0.1793(5) 0.4693(3) 0.075(2) Uani 1 1 d . U . . .
O143 O 0.5983(9) 0.1921(5) 0.5225(3) 0.080(2) Uani 1 1 d . U . . .
O144 O 0.6306(10) 0.1126(5) 0.5078(3) 0.085(2) Uani 1 1 d . U . . .
O161 O 0.9569(7) 0.1690(3) 0.4523(2) 0.0457(18) Uani 1 1 d . U . . .
O162 O 1.0673(9) 0.1011(4) 0.4420(3) 0.070(2) Uani 1 1 d . U . . .
O163 O 0.9184(9) 0.1151(4) 0.4077(3) 0.072(2) Uani 1 1 d . U . . .
O164 O 1.0708(8) 0.1687(3) 0.4105(2) 0.0556(17) Uani 1 1 d . U . . .
N21 N 0.8981(8) 0.2592(4) 0.4820(2) 0.037(2) Uani 1 1 d . . . . .
N22 N 0.9787(8) 0.3442(4) 0.5357(2) 0.0390(16) Uani 1 1 d . U . . .
N23 N 1.0471(9) 0.1833(4) 0.5275(3) 0.0491(17) Uani 1 1 d . U . . .
C101 C 0.9511(9) 0.3351(6) 0.3626(3) 0.053(2) Uani 1 1 d D U . . .
C102 C 0.9888(15) 0.2909(7) 0.3536(4) 0.075(4) Uani 1 1 d . U . . .
H10D H 1.048603 0.284785 0.364555 0.113 Uiso 1 1 calc R U . . .
H10E H 0.999857 0.291284 0.332838 0.113 Uiso 1 1 calc R U . . .
H10F H 0.942242 0.268281 0.357579 0.113 Uiso 1 1 calc R U . . .
C103 C 1.0028(13) 0.3722(6) 0.3490(4) 0.065(3) Uani 1 1 d . U . . .
H10G H 0.989836 0.371710 0.327965 0.097 Uiso 1 1 calc R U . . .
H10H H 1.071257 0.369023 0.353298 0.097 Uiso 1 1 calc R U . . .
H10I H 0.981096 0.399884 0.356833 0.097 Uiso 1 1 calc R U . . .
C104 C 0.8466(10) 0.3387(7) 0.3539(4) 0.066(3) Uani 1 1 d D U . . .
H10J H 0.837799 0.336314 0.332749 0.098 Uiso 1 1 calc R U . . .
H10K H 0.822401 0.366870 0.360163 0.098 Uiso 1 1 calc R U . . .
H10L H 0.811812 0.315140 0.362971 0.098 Uiso 1 1 calc R U . . .
C105 C 1.0437(11) 0.4449(4) 0.4205(3) 0.045(2) Uani 1 1 d . U . . .
C106 C 1.1012(14) 0.4769(5) 0.4045(4) 0.063(3) Uani 1 1 d . U . . .
H10M H 1.092157 0.471783 0.383673 0.094 Uiso 1 1 calc R U . . .
H10N H 1.168513 0.473469 0.410459 0.094 Uiso 1 1 calc R U . . .
H10O H 1.080720 0.506579 0.409040 0.094 Uiso 1 1 calc R U . . .
C107 C 0.9392(12) 0.4502(6) 0.4138(4) 0.060(3) Uani 1 1 d . U . . .
H10P H 0.904291 0.429181 0.425155 0.090 Uiso 1 1 calc R U . . .
H10Q H 0.925058 0.445159 0.393143 0.090 Uiso 1 1 calc R U . . .
H10R H 0.920059 0.479875 0.418847 0.090 Uiso 1 1 calc R U . . .
C108 C 1.0620(12) 0.4504(5) 0.4532(3) 0.048(3) Uani 1 1 d . U . . .
H10S H 1.038358 0.478899 0.459126 0.073 Uiso 1 1 calc R U . . .
H10T H 1.130336 0.448515 0.458007 0.073 Uiso 1 1 calc R U . . .
H10U H 1.028991 0.427345 0.463347 0.073 Uiso 1 1 calc R U . . .
C109 C 1.2361(10) 0.3313(5) 0.4131(3) 0.045(2) Uani 1 1 d . U . . .
C110 C 1.2614(11) 0.3553(6) 0.4401(3) 0.056(3) Uani 1 1 d . U . . .
H11D H 1.245816 0.337524 0.456769 0.084 Uiso 1 1 calc R U . . .
H11E H 1.225503 0.382685 0.440292 0.084 Uiso 1 1 calc R U . . .
H11F H 1.329541 0.361750 0.441058 0.084 Uiso 1 1 calc R U . . .
C111 C 1.2835(12) 0.2877(6) 0.4131(4) 0.059(3) Uani 1 1 d . U . . .
H11G H 1.352492 0.291513 0.415262 0.088 Uiso 1 1 calc R U . . .
H11H H 1.267139 0.272653 0.394831 0.088 Uiso 1 1 calc R U . . .
H11I H 1.261923 0.270255 0.429288 0.088 Uiso 1 1 calc R U . . .
C112 C 1.2639(12) 0.3580(6) 0.3864(4) 0.061(3) Uani 1 1 d . U . . .
H11J H 1.235452 0.387079 0.387109 0.091 Uiso 1 1 calc R U . . .
H11K H 1.240761 0.343120 0.368640 0.091 Uiso 1 1 calc R U . . .
H11L H 1.333196 0.360677 0.386481 0.091 Uiso 1 1 calc R U . . .
C121 C 0.6170(10) 0.3732(5) 0.4194(3) 0.058(2) Uani 1 1 d D U . . .
C122 C 0.5864(15) 0.3359(6) 0.3996(4) 0.074(4) Uani 1 1 d D U . . .
H12D H 0.587089 0.345555 0.379387 0.111 Uiso 1 1 calc R U . . .
H12E H 0.522091 0.326740 0.403880 0.111 Uiso 1 1 calc R U . . .
H12F H 0.630286 0.311405 0.402661 0.111 Uiso 1 1 calc R U . . .
C123 C 0.7147(10) 0.3896(6) 0.4128(4) 0.063(3) Uani 1 1 d D U . . .
H12G H 0.761277 0.366191 0.416150 0.095 Uiso 1 1 calc R U . . .
H12H H 0.731545 0.414319 0.425468 0.095 Uiso 1 1 calc R U . . .
H12I H 0.714660 0.398936 0.392540 0.095 Uiso 1 1 calc R U . . .
C124 C 0.5457(13) 0.4101(6) 0.4148(4) 0.069(4) Uani 1 1 d . U . . .
H12J H 0.563704 0.428112 0.398411 0.103 Uiso 1 1 calc R U . . .
H12K H 0.545253 0.428042 0.432278 0.103 Uiso 1 1 calc R U . . .
H12L H 0.482244 0.397902 0.410583 0.103 Uiso 1 1 calc R U . . .
C125 C 0.7202(12) 0.4565(5) 0.4970(4) 0.054(2) Uani 1 1 d . U . . .
C126 C 0.8163(13) 0.4614(6) 0.4861(4) 0.066(3) Uani 1 1 d . U . . .
H12M H 0.811352 0.467786 0.465352 0.099 Uiso 1 1 calc R U . . .
H12N H 0.852086 0.434347 0.489463 0.099 Uiso 1 1 calc R U . . .
H12O H 0.849342 0.485414 0.496386 0.099 Uiso 1 1 calc R U . . .
C127 C 0.6688(14) 0.4992(6) 0.4920(5) 0.072(4) Uani 1 1 d . U . . .
H12P H 0.698321 0.521663 0.504526 0.109 Uiso 1 1 calc R U . . .
H12Q H 0.602060 0.495756 0.496509 0.109 Uiso 1 1 calc R U . . .
H12R H 0.672665 0.507820 0.471689 0.109 Uiso 1 1 calc R U . . .
C128 C 0.7277(14) 0.4414(6) 0.5270(4) 0.069(4) Uani 1 1 d . U . . .
H12S H 0.757854 0.464059 0.539280 0.104 Uiso 1 1 calc R U . . .
H12T H 0.766216 0.414837 0.528263 0.104 Uiso 1 1 calc R U . . .
H12U H 0.664151 0.435253 0.533609 0.104 Uiso 1 1 calc R U . . .
C129 C 0.5066(10) 0.3544(5) 0.5081(3) 0.048(2) Uani 1 1 d . U . . .
C130 C 0.4618(11) 0.3948(5) 0.4952(4) 0.052(3) Uani 1 1 d . U . . .
H13A H 0.394646 0.395724 0.499646 0.078 Uiso 1 1 calc R U . . .
H13B H 0.467274 0.394475 0.474161 0.078 Uiso 1 1 calc R U . . .
H13C H 0.494335 0.420531 0.503404 0.078 Uiso 1 1 calc R U . . .
C131 C 0.5036(13) 0.3553(7) 0.5413(4) 0.066(3) Uani 1 1 d . U . . .
H13D H 0.548524 0.377130 0.549184 0.100 Uiso 1 1 calc R U . . .
H13E H 0.521031 0.326533 0.549112 0.100 Uiso 1 1 calc R U . . .
H13F H 0.439330 0.362740 0.546749 0.100 Uiso 1 1 calc R U . . .
C132 C 0.4568(12) 0.3149(6) 0.4963(4) 0.059(3) Uani 1 1 d . U . . .
H13G H 0.486449 0.288793 0.504918 0.088 Uiso 1 1 calc R U . . .
H13H H 0.461427 0.314016 0.475214 0.088 Uiso 1 1 calc R U . . .
H13I H 0.389856 0.316009 0.500960 0.088 Uiso 1 1 calc R U . . .
C141 C 0.5252(14) 0.1739(6) 0.4538(4) 0.088(3) Uani 1 1 d D U . . .
C142 C 0.5374(17) 0.1462(8) 0.4272(5) 0.103(5) Uani 1 1 d D U . . .
H14A H 0.563766 0.164019 0.411999 0.154 Uiso 1 1 calc R U . . .
H14B H 0.475641 0.134528 0.420354 0.154 Uiso 1 1 calc R U . . .
H14C H 0.580808 0.122047 0.432137 0.154 Uiso 1 1 calc R U . . .
C143 C 0.4604(16) 0.2116(8) 0.4599(6) 0.110(5) Uani 1 1 d D U . . .
H14D H 0.486920 0.228138 0.476523 0.165 Uiso 1 1 calc R U . . .
H14E H 0.397537 0.200463 0.464217 0.165 Uiso 1 1 calc R U . . .
H14F H 0.454680 0.230645 0.442879 0.165 Uiso 1 1 calc R U . . .
C144 C 0.4660(16) 0.1381(8) 0.4671(5) 0.102(5) Uani 1 1 d D U . . .
H14G H 0.503848 0.111439 0.469162 0.154 Uiso 1 1 calc R U . . .
H14H H 0.409344 0.132475 0.454496 0.154 Uiso 1 1 calc R U . . .
H14I H 0.446722 0.147554 0.486187 0.154 Uiso 1 1 calc R U . . .
C145 C 0.5783(12) 0.1873(6) 0.5518(4) 0.086(3) Uani 1 1 d D U . . .
C146 C 0.5504(17) 0.2321(7) 0.5631(5) 0.099(4) Uani 1 1 d D U . . .
H14J H 0.485057 0.238732 0.556323 0.148 Uiso 1 1 calc R U . . .
H14K H 0.593349 0.254196 0.555844 0.148 Uiso 1 1 calc R U . . .
H14L H 0.555033 0.231942 0.584297 0.148 Uiso 1 1 calc R U . . .
C147 C 0.4978(15) 0.1559(8) 0.5566(5) 0.099(5) Uani 1 1 d D U . . .
H14M H 0.516889 0.126399 0.551141 0.149 Uiso 1 1 calc R U . . .
H14N H 0.441624 0.164627 0.544627 0.149 Uiso 1 1 calc R U . . .
H14O H 0.482766 0.156219 0.577037 0.149 Uiso 1 1 calc R U . . .
C148 C 0.6658(14) 0.1763(8) 0.5706(5) 0.095(4) Uani 1 1 d D U . . .
H14P H 0.646790 0.166530 0.589677 0.142 Uiso 1 1 calc R U . . .
H14Q H 0.706116 0.202183 0.572944 0.142 Uiso 1 1 calc R U . . .
H14R H 0.701142 0.152990 0.561480 0.142 Uiso 1 1 calc R U . . .
C149 C 0.6777(13) 0.0698(7) 0.5035(4) 0.094(3) Uani 1 1 d D U . . .
C150 C 0.5967(16) 0.0404(8) 0.5109(6) 0.111(5) Uani 1 1 d D U . . .
H15A H 0.537234 0.056923 0.509739 0.166 Uiso 1 1 calc R U . . .
H15B H 0.608082 0.029075 0.530598 0.166 Uiso 1 1 calc R U . . .
H15C H 0.592324 0.016022 0.497191 0.166 Uiso 1 1 calc R U . . .
C151 C 0.7609(15) 0.0679(8) 0.5254(5) 0.100(5) Uani 1 1 d D U . . .
H15D H 0.771540 0.037605 0.531502 0.150 Uiso 1 1 calc R U . . .
H15E H 0.747200 0.085717 0.542232 0.150 Uiso 1 1 calc R U . . .
H15F H 0.817876 0.078994 0.516591 0.150 Uiso 1 1 calc R U . . .
C152 C 0.7173(17) 0.0642(8) 0.4740(5) 0.105(4) Uani 1 1 d D U . . .
H15G H 0.782738 0.074946 0.474471 0.157 Uiso 1 1 calc R U . . .
H15H H 0.678428 0.080654 0.459665 0.157 Uiso 1 1 calc R U . . .
H15I H 0.716340 0.033209 0.468796 0.157 Uiso 1 1 calc R U . . .
C161 C 1.0499(13) 0.0597(6) 0.4539(4) 0.084(3) Uani 1 1 d D U . . .
C162 C 0.9670(16) 0.0618(8) 0.4733(5) 0.100(4) Uani 1 1 d D U . . .
H16A H 0.914133 0.077306 0.463292 0.151 Uiso 1 1 calc R U . . .
H16B H 0.986159 0.077297 0.491173 0.151 Uiso 1 1 calc R U . . .
H16C H 0.946922 0.032179 0.477981 0.151 Uiso 1 1 calc R U . . .
C163 C 1.1398(16) 0.0522(8) 0.4725(5) 0.104(5) Uani 1 1 d D U . . .
H16D H 1.135389 0.067613 0.490968 0.155 Uiso 1 1 calc R U . . .
H16E H 1.194498 0.063159 0.462469 0.155 Uiso 1 1 calc R U . . .
H16F H 1.147738 0.020920 0.476211 0.155 Uiso 1 1 calc R U . . .
C164 C 1.0357(19) 0.0244(7) 0.4311(5) 0.100(5) Uani 1 1 d D U . . .
H16G H 1.058255 -0.003483 0.439177 0.150 Uiso 1 1 calc R U . . .
H16H H 1.071656 0.031796 0.414224 0.150 Uiso 1 1 calc R U . . .
H16I H 0.968096 0.022138 0.425349 0.150 Uiso 1 1 calc R U . . .
C165 C 0.8366(15) 0.1305(7) 0.3907(4) 0.086(3) Uani 1 1 d D U . . .
C166 C 0.7660(17) 0.0941(8) 0.3937(6) 0.108(5) Uani 1 1 d D U . . .
H16J H 0.704514 0.102773 0.384655 0.162 Uiso 1 1 calc R U . . .
H16K H 0.758725 0.087867 0.414255 0.162 Uiso 1 1 calc R U . . .
H16L H 0.788741 0.067880 0.384086 0.162 Uiso 1 1 calc R U . . .
C167 C 0.8685(18) 0.1386(9) 0.3606(4) 0.105(5) Uani 1 1 d D U . . .
H16M H 0.822250 0.157342 0.350057 0.158 Uiso 1 1 calc R U . . .
H16N H 0.873274 0.110752 0.350340 0.158 Uiso 1 1 calc R U . . .
H16O H 0.930675 0.152922 0.361664 0.158 Uiso 1 1 calc R U . . .
C168 C 0.7993(18) 0.1719(8) 0.3993(6) 0.101(5) Uani 1 1 d . U . . .
H16P H 0.851147 0.193118 0.401431 0.152 Uiso 1 1 calc R U . . .
H16Q H 0.769206 0.168701 0.417842 0.152 Uiso 1 1 calc R U . . .
H16R H 0.752232 0.182070 0.384528 0.152 Uiso 1 1 calc R U . . .
C169 C 1.1477(13) 0.1579(6) 0.3920(4) 0.058(2) Uani 1 1 d . U . . .
C170 C 1.1426(14) 0.1939(6) 0.3699(4) 0.067(3) Uani 1 1 d . U . . .
H17A H 1.134773 0.221910 0.379633 0.100 Uiso 1 1 calc R U . . .
H17B H 1.088426 0.188858 0.356171 0.100 Uiso 1 1 calc R U . . .
H17C H 1.201331 0.194300 0.359419 0.100 Uiso 1 1 calc R U . . .
C171 C 1.2402(13) 0.1589(6) 0.4102(4) 0.066(4) Uani 1 1 d . U . . .
H17D H 1.236577 0.138331 0.426392 0.100 Uiso 1 1 calc R U . . .
H17E H 1.251270 0.188329 0.417856 0.100 Uiso 1 1 calc R U . . .
H17F H 1.292670 0.150520 0.398265 0.100 Uiso 1 1 calc R U . . .
C172 C 1.1338(13) 0.1142(6) 0.3774(4) 0.064(3) Uani 1 1 d . U . . .
H17G H 1.071352 0.113307 0.367134 0.096 Uiso 1 1 calc R U . . .
H17H H 1.137754 0.091032 0.392039 0.096 Uiso 1 1 calc R U . . .
H17I H 1.183397 0.109779 0.363592 0.096 Uiso 1 1 calc R U . . .
C181 C 1.1594(11) 0.3635(5) 0.5109(3) 0.047(3) Uani 1 1 d . U . . .
H18A H 1.186397 0.334191 0.513386 0.070 Uiso 1 1 calc R U . . .
H18B H 1.210792 0.384988 0.511286 0.070 Uiso 1 1 calc R U . . .
H18C H 1.123077 0.365141 0.492308 0.070 Uiso 1 1 calc R U . . .
C182 C 1.1526(12) 0.3641(5) 0.5750(3) 0.052(3) Uani 1 1 d . U . . .
H18D H 1.113456 0.368774 0.591667 0.078 Uiso 1 1 calc R U . . .
H18E H 1.207041 0.383993 0.576276 0.078 Uiso 1 1 calc R U . . .
H18F H 1.175280 0.333934 0.575052 0.078 Uiso 1 1 calc R U . . .
C183 C 1.0539(12) 0.4338(5) 0.5409(4) 0.053(3) Uani 1 1 d . U . . .
H18G H 1.025215 0.442423 0.522029 0.080 Uiso 1 1 calc R U . . .
H18H H 1.113005 0.450080 0.544762 0.080 Uiso 1 1 calc R U . . .
H18I H 1.009754 0.440192 0.556046 0.080 Uiso 1 1 calc R U . . .
C184 C 0.9729(12) 0.2883(6) 0.5879(3) 0.057(3) Uani 1 1 d . U . . .
H18J H 0.989076 0.262697 0.576452 0.086 Uiso 1 1 calc R U . . .
H18K H 0.929887 0.279543 0.602886 0.086 Uiso 1 1 calc R U . . .
H18L H 1.030902 0.300698 0.597085 0.086 Uiso 1 1 calc R U . . .
C185 C 0.8835(13) 0.3752(6) 0.5887(4) 0.061(3) Uani 1 1 d . U . . .
H18M H 0.942040 0.388786 0.596744 0.091 Uiso 1 1 calc R U . . .
H18N H 0.846901 0.363941 0.604566 0.091 Uiso 1 1 calc R U . . .
H18O H 0.845638 0.396945 0.577752 0.091 Uiso 1 1 calc R U . . .
C186 C 0.8005(11) 0.3053(6) 0.5514(3) 0.053(3) Uani 1 1 d . U . . .
H18P H 0.811833 0.277071 0.542288 0.079 Uiso 1 1 calc R U . . .
H18Q H 0.768689 0.324860 0.537231 0.079 Uiso 1 1 calc R U . . .
H18R H 0.760297 0.301224 0.567847 0.079 Uiso 1 1 calc R U . . .
C187 C 1.2042(12) 0.2443(6) 0.5437(4) 0.060(3) Uani 1 1 d . U . . .
H18S H 1.162143 0.269707 0.542294 0.091 Uiso 1 1 calc R U . . .
H18T H 1.267769 0.252607 0.538085 0.091 Uiso 1 1 calc R U . . .
H18U H 1.207883 0.233616 0.563738 0.091 Uiso 1 1 calc R U . . .
C188 C 1.1525(11) 0.2237(6) 0.4822(3) 0.055(3) Uani 1 1 d . U . . .
H18V H 1.138527 0.200647 0.467927 0.083 Uiso 1 1 calc R U . . .
H18W H 1.214093 0.236863 0.478603 0.083 Uiso 1 1 calc R U . . .
H18X H 1.102862 0.246058 0.480476 0.083 Uiso 1 1 calc R U . . .
C189 C 1.2467(14) 0.1556(6) 0.5171(5) 0.075(4) Uani 1 1 d . U . . .
H18Y H 1.267036 0.146435 0.536768 0.113 Uiso 1 1 calc R U . . .
H H 1.301619 0.166345 0.507097 0.113 Uiso 1 1 calc R U . . .
HA H 1.218663 0.130720 0.506491 0.113 Uiso 1 1 calc R U . . .
C190 C 1.1046(15) 0.1708(6) 0.5912(4) 0.073(4) Uani 1 1 d . U . . .
H19A H 1.170639 0.164011 0.587283 0.110 Uiso 1 1 calc R U . . .
H19B H 1.085951 0.154427 0.608160 0.110 Uiso 1 1 calc R U . . .
H19C H 1.098617 0.202134 0.594920 0.110 Uiso 1 1 calc R U . . .
C191 C 1.0415(16) 0.0951(6) 0.5546(4) 0.078(4) Uani 1 1 d . U . . .
H19D H 0.983540 0.082316 0.545643 0.118 Uiso 1 1 calc R U . . .
H19E H 1.054641 0.081936 0.573736 0.118 Uiso 1 1 calc R U . . .
H19F H 1.094879 0.089568 0.542388 0.118 Uiso 1 1 calc R U . . .
C192 C 0.9020(13) 0.1658(6) 0.5683(4) 0.070(4) Uani 1 1 d . U . . .
H19G H 0.891338 0.197280 0.569417 0.104 Uiso 1 1 calc R U . . .
H19H H 0.890865 0.152399 0.587034 0.104 Uiso 1 1 calc R U . . .
H19I H 0.858190 0.153219 0.553386 0.104 Uiso 1 1 calc R U . . .
C201 C 0.8681(18) 0.1031(7) 0.6421(5) 0.100(5) Uani 1 1 d D U . . .
H20A H 0.842053 0.099580 0.661171 0.150 Uiso 1 1 calc R U . . .
H20B H 0.843776 0.130101 0.633139 0.150 Uiso 1 1 calc R U . . .
H20C H 0.937567 0.104447 0.644174 0.150 Uiso 1 1 calc R U . . .
C202 C 0.8388(15) 0.0648(7) 0.6231(5) 0.094(4) Uani 1 1 d D U . . .
H20D H 0.855944 0.070985 0.603010 0.113 Uiso 1 1 calc R U . . .
H20E H 0.874921 0.038771 0.629862 0.113 Uiso 1 1 calc R U . . .
C203 C 0.7344(14) 0.0549(6) 0.6231(5) 0.093(4) Uani 1 1 d D U . . .
H20F H 0.698987 0.079708 0.614189 0.111 Uiso 1 1 calc R U . . .
H20G H 0.716102 0.052466 0.643411 0.111 Uiso 1 1 calc R U . . .
C204 C 0.7040(14) 0.0138(7) 0.6073(5) 0.094(4) Uani 1 1 d D U . . .
H20H H 0.727547 0.014805 0.587459 0.113 Uiso 1 1 calc R U . . .
H20I H 0.734305 -0.011502 0.617322 0.113 Uiso 1 1 calc R U . . .
C205 C 0.5984(14) 0.0068(7) 0.6051(5) 0.098(4) Uani 1 1 d D U . . .
H20J H 0.568100 0.031937 0.594971 0.118 Uiso 1 1 calc R U . . .
H20K H 0.574796 0.005815 0.624916 0.118 Uiso 1 1 calc R U . . .
C206 C 0.5686(18) -0.0345(7) 0.5894(5) 0.108(5) Uani 1 1 d D U . . .
H20L H 0.574757 -0.059236 0.602732 0.162 Uiso 1 1 calc R U . . .
H20M H 0.609263 -0.039133 0.573107 0.162 Uiso 1 1 calc R U . . .
H20N H 0.502348 -0.031799 0.582123 0.162 Uiso 1 1 calc R U . . .
C207 C 0.343(2) 0.0469(11) 0.5694(7) 0.177(9) Uani 1 1 d D U . . .
H20O H 0.318556 0.066919 0.554228 0.265 Uiso 1 1 calc R U . . .
H20P H 0.307330 0.019520 0.568077 0.265 Uiso 1 1 calc R U . . .
H20Q H 0.410298 0.041154 0.566810 0.265 Uiso 1 1 calc R U . . .
C208 C 0.331(2) 0.0674(10) 0.5987(7) 0.172(8) Uani 1 1 d D U . . .
H20R H 0.321307 0.099107 0.596351 0.206 Uiso 1 1 calc R U . . .
H20S H 0.390416 0.063020 0.610907 0.206 Uiso 1 1 calc R U . . .
C209 C 0.249(2) 0.0480(10) 0.6140(6) 0.170(8) Uani 1 1 d D U . . .
H20T H 0.190748 0.050841 0.601056 0.205 Uiso 1 1 calc R U . . .
H20U H 0.260668 0.016458 0.616883 0.205 Uiso 1 1 calc R U . . .
C210 C 0.229(2) 0.0680(10) 0.6428(6) 0.171(8) Uani 1 1 d D U . . .
H21A H 0.214666 0.099316 0.640026 0.205 Uiso 1 1 calc R U . . .
H21B H 0.286766 0.065650 0.655807 0.205 Uiso 1 1 calc R U . . .
C211 C 0.146(2) 0.0464(10) 0.6574(7) 0.172(8) Uani 1 1 d D U . . .
H21C H 0.088008 0.049348 0.644731 0.207 Uiso 1 1 calc R U . . .
H21D H 0.159882 0.014927 0.659944 0.207 Uiso 1 1 calc R U . . .
C212 C 0.131(2) 0.0669(11) 0.6867(7) 0.177(9) Uani 1 1 d D U . . .
H21E H 0.071860 0.084091 0.685488 0.266 Uiso 1 1 calc R U . . .
H21F H 0.184201 0.085918 0.692284 0.266 Uiso 1 1 calc R U . . .
H21G H 0.125179 0.043910 0.701245 0.266 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0167
0 1 0 0.0087
0 0 -1 0.1068
0 0 1 0.0794
1 -1 -2 0.0688
-1 1 2 0.0587
-2 -2 -1 0.1245
2 2 1 0.1068
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
K1 U1 U2 61.59(3) . . ?
K1 U1 K2 82.52(5) . . ?
K2 U1 U2 59.07(3) . . ?
O1 U1 U2 108.2(2) . . ?
O1 U1 K1 47.5(2) . . ?
O1 U1 K2 99.0(2) . . ?
O1 U1 O21 107.8(3) . . ?
O1 U1 N2 106.9(4) . . ?
O21 U1 U2 102.7(3) . . ?
O21 U1 K1 124.7(3) . . ?
O21 U1 K2 49.4(3) . . ?
O21 U1 N2 128.1(4) . . ?
N1 U1 U2 13.6(3) . . ?
N1 U1 K1 51.4(3) . . ?
N1 U1 K2 53.1(3) . . ?
N1 U1 O1 96.3(4) . . ?
N1 U1 O21 101.0(4) . . ?
N1 U1 N2 112.3(4) . . ?
N2 U1 U2 101.7(3) . . ?
N2 U1 K1 107.2(3) . . ?
N2 U1 K2 152.0(3) . . ?
K1 U2 U1 55.65(4) . . ?
K2 U2 U1 60.18(3) . . ?
K2 U2 K1 80.10(5) . . ?
Si8 U2 U1 89.11(9) . . ?
Si8 U2 K1 133.54(9) . . ?
Si8 U2 K2 109.86(10) . . ?
O41 U2 U1 106.6(3) . . ?
O41 U2 K1 117.0(3) . . ?
O41 U2 K2 48.1(3) . . ?
O41 U2 Si8 100.5(3) . . ?
O41 U2 O61 102.7(4) . . ?
O41 U2 N3 117.5(5) . . ?
O61 U2 U1 113.3(3) . . ?
O61 U2 K1 57.6(3) . . ?
O61 U2 K2 109.0(3) . . ?
O61 U2 Si8 141.0(3) . . ?
O61 U2 N3 113.8(5) . . ?
N1 U2 U1 14.7(3) . . ?
N1 U2 K1 44.8(3) . . ?
N1 U2 K2 53.8(3) . . ?
N1 U2 Si8 103.8(3) . . ?
N1 U2 O41 101.8(4) . . ?
N1 U2 O61 101.6(4) . . ?
N1 U2 N3 117.1(5) . . ?
N3 U2 U1 103.1(4) . . ?
N3 U2 K1 125.3(4) . . ?
N3 U2 K2 137.2(4) . . ?
N3 U2 Si8 27.3(4) . . ?
U1 K1 U2 62.76(4) . . ?
Si1 K1 U1 64.13(8) . . ?
Si1 K1 U2 125.93(10) . . ?
Si1 K1 O61 158.1(2) . . ?
Si4 K1 U1 123.24(10) . . ?
Si4 K1 U2 60.48(8) . . ?
Si4 K1 Si1 167.86(14) . . ?
Si4 K1 O61 27.03(18) . . ?
O1 K1 U1 36.26(18) . . ?
O1 K1 U2 98.4(2) . . ?
O1 K1 Si1 27.89(19) . . ?
O1 K1 Si4 157.7(2) . . ?
O1 K1 O2 53.7(3) . . ?
O1 K1 O61 131.6(3) . . ?
O1 K1 O63 160.2(3) . . ?
O1 K1 N1 69.8(3) . . ?
O2 K1 U1 88.0(2) . . ?
O2 K1 U2 150.2(2) . . ?
O2 K1 Si1 28.7(2) . . ?
O2 K1 Si4 148.4(2) . . ?
O2 K1 O61 172.4(3) . . ?
O2 K1 O63 125.9(3) . . ?
O2 K1 N1 123.0(3) . . ?
O61 K1 U1 96.22(18) . . ?
O61 K1 U2 33.46(17) . . ?
O63 K1 U1 131.6(2) . . ?
O63 K1 U2 76.1(2) . . ?
O63 K1 Si1 154.4(2) . . ?
O63 K1 Si4 29.3(2) . . ?
O63 K1 O61 46.9(3) . . ?
O63 K1 N1 104.1(3) . . ?
O64 K1 U1 133.2(3) . . ?
O64 K1 U2 78.2(3) . . ?
O64 K1 Si1 138.0(3) . . ?
O64 K1 Si4 29.9(2) . . ?
O64 K1 O1 146.9(3) . . ?
O64 K1 O2 130.5(3) . . ?
O64 K1 O61 49.4(3) . . ?
O64 K1 O63 51.4(3) . . ?
O64 K1 N1 100.6(3) . . ?
N1 K1 U1 35.1(2) . . ?
N1 K1 U2 28.7(2) . . ?
N1 K1 Si1 97.2(2) . . ?
N1 K1 Si4 88.5(2) . . ?
N1 K1 O61 61.8(3) . . ?
U2 K2 U1 60.75(4) . . ?
Si2 K2 U1 59.45(7) . . ?
Si2 K2 U2 115.45(9) . . ?
Si3 K2 U1 116.69(9) . . ?
Si3 K2 U2 59.38(7) . . ?
Si3 K2 Si2 139.44(12) . . ?
O21 K2 U1 33.57(17) . . ?
O21 K2 U2 90.22(18) . . ?
O21 K2 Si2 26.23(18) . . ?
O21 K2 Si3 132.5(2) . . ?
O21 K2 O42 118.9(3) . . ?
O21 K2 O44A 159.6(4) . . ?
O21 K2 N1 65.3(3) . . ?
O24 K2 U1 82.2(2) . . ?
O24 K2 U2 141.2(3) . . ?
O24 K2 Si2 26.0(2) . . ?
O24 K2 Si3 143.6(3) . . ?
O24 K2 O21 51.0(3) . . ?
O24 K2 O41 158.4(3) . . ?
O24 K2 O42 117.3(3) . . ?
O24 K2 O44A 136.7(4) . . ?
O24 K2 N1 114.6(3) . . ?
O41 K2 U1 92.8(2) . . ?
O41 K2 U2 33.17(19) . . ?
O41 K2 Si2 137.1(2) . . ?
O41 K2 Si3 26.4(2) . . ?
O41 K2 O21 117.3(3) . . ?
O41 K2 O42 48.2(3) . . ?
O41 K2 O44A 47.5(4) . . ?
O41 K2 N1 63.3(3) . . ?
O42 K2 U1 120.4(2) . . ?
O42 K2 U2 76.9(2) . . ?
O42 K2 Si2 115.6(2) . . ?
O42 K2 Si3 26.6(2) . . ?
O42 K2 O44A 41.9(4) . . ?
O42 K2 N1 103.7(3) . . ?
O44A K2 U1 139.7(3) . . ?
O44A K2 U2 79.0(3) . . ?
O44A K2 Si2 152.4(4) . . ?
O44A K2 Si3 27.6(4) . . ?
N1 K2 U1 32.5(2) . . ?
N1 K2 U2 30.1(2) . . ?
N1 K2 Si2 91.5(2) . . ?
N1 K2 Si3 89.4(2) . . ?
N1 K2 O44A 108.0(4) . . ?
O1 Si1 K1 56.5(4) . . ?
O1 Si1 O2 105.8(5) . . ?
O1 Si1 O3 119.2(6) . . ?
O1 Si1 O4 112.3(6) . . ?
O2 Si1 K1 57.0(4) . . ?
O2 Si1 O3 115.5(6) . . ?
O2 Si1 O4 100.3(6) . . ?
O3 Si1 K1 164.1(5) . . ?
O4 Si1 K1 93.2(4) . . ?
O4 Si1 O3 102.3(6) . . ?
O21 Si2 K2 58.9(4) . . ?
O21 Si2 O22 113.7(6) . . ?
O21 Si2 O24 102.9(6) . . ?
O22 Si2 K2 138.4(5) . . ?
O23 Si2 K2 114.5(5) . . ?
O23 Si2 O21 115.7(6) . . ?
O23 Si2 O22 105.3(7) . . ?
O23 Si2 O24 112.0(7) . . ?
O24 Si2 K2 47.3(4) . . ?
O24 Si2 O22 107.1(6) . . ?
O41 Si3 K2 57.8(4) . . ?
O41 Si3 O42 107.7(6) . . ?
O41 Si3 O43A 119.6(8) . . ?
O41 Si3 O43B 105.1(9) . . ?
O41 Si3 O44A 104.9(8) . . ?
O41 Si3 O44B 123.9(9) . . ?
O42 Si3 K2 66.0(5) . . ?
O42 Si3 O43A 121.2(9) . . ?
O42 Si3 O43B 93.1(10) . . ?
O42 Si3 O44A 92.7(9) . . ?
O42 Si3 O44B 117.2(10) . . ?
O43A Si3 K2 171.9(8) . . ?
O43A Si3 O44A 105.9(11) . . ?
O43B Si3 K2 142.8(9) . . ?
O44A Si3 K2 68.9(8) . . ?
O44B Si3 K2 112.7(9) . . ?
O44B Si3 O43B 104.2(12) . . ?
O61 Si4 K1 80.9(4) . . ?
O61 Si4 O62 116.8(6) . . ?
O61 Si4 O63 107.4(6) . . ?
O61 Si4 O64 111.2(6) . . ?
O62 Si4 K1 162.2(5) . . ?
O62 Si4 O63 110.3(6) . . ?
O62 Si4 O64 110.3(6) . . ?
O63 Si4 K1 62.7(4) . . ?
O63 Si4 O64 99.4(6) . . ?
O64 Si4 K1 57.9(4) . . ?
N2 Si5 C81 114.5(8) . . ?
N2 Si5 C82 111.5(6) . . ?
N2 Si5 C83 110.6(8) . . ?
C81 Si5 C82 104.5(8) . . ?
C81 Si5 C83 107.8(8) . . ?
C83 Si5 C82 107.5(8) . . ?
N2 Si6 C84 115.1(7) . . ?
N2 Si6 C85 112.4(9) . . ?
N2 Si6 C86 109.6(7) . . ?
C85 Si6 C84 107.3(9) . . ?
C85 Si6 C86 106.8(10) . . ?
C86 Si6 C84 105.0(8) . . ?
N3 Si7 C87 115.2(9) . . ?
N3 Si7 C88 109.9(9) . . ?
N3 Si7 C89 109.6(9) . . ?
C87 Si7 C88 108.3(10) . . ?
C89 Si7 C87 104.7(10) . . ?
C89 Si7 C88 109.0(11) . . ?
N3 Si8 U2 38.8(5) . . ?
N3 Si8 C90 107.4(7) . . ?
N3 Si8 C91 114.3(9) . . ?
N3 Si8 C92 113.1(9) . . ?
C90 Si8 U2 69.0(5) . . ?
C90 Si8 C92 109.1(9) . . ?
C91 Si8 U2 120.6(6) . . ?
C91 Si8 C90 106.5(9) . . ?
C91 Si8 C92 106.2(9) . . ?
C92 Si8 U2 132.0(7) . . ?
U1 O1 K1 96.3(3) . . ?
Si1 O1 U1 167.9(6) . . ?
Si1 O1 K1 95.6(4) . . ?
Si1 O2 K1 94.4(5) . . ?
C1 O2 K1 123.7(10) . . ?
C1 O2 Si1 132.7(10) . . ?
C5 O3 Si1 129.9(10) . . ?
C9 O4 Si1 135.5(11) . . ?
U1 O21 K2 97.0(3) . . ?
Si2 O21 U1 163.1(6) . . ?
Si2 O21 K2 94.9(5) . . ?
C21 O22 Si2 133.9(10) . . ?
C25 O23 Si2 140.1(11) . . ?
Si2 O24 K2 106.7(5) . . ?
C29 O24 K2 119.2(11) . . ?
C29 O24 Si2 133.9(13) . . ?
U2 O41 K2 98.8(4) . . ?
Si3 O41 U2 162.7(7) . . ?
Si3 O41 K2 95.8(5) . . ?
Si3 O42 K2 87.4(5) . . ?
C41 O42 K2 125.9(10) . . ?
C41 O42 Si3 134.7(11) . . ?
C45 O43A Si3 128.7(15) . . ?
C45 O43B Si3 123.3(17) . . ?
Si3 O44A K2 83.5(8) . . ?
C49 O44A K2 135.8(12) . . ?
C49 O44A Si3 127.1(15) . . ?
C49 O44B Si3 129.5(17) . . ?
U2 O61 K1 88.9(3) . . ?
Si4 O61 U2 160.8(6) . . ?
Si4 O61 K1 72.0(4) . . ?
C61 O62 Si4 134.1(11) . . ?
Si4 O63 K1 88.0(4) . . ?
C65 O63 K1 123.3(9) . . ?
C65 O63 Si4 137.5(10) . . ?
Si4 O64 K1 92.1(5) . . ?
C69 O64 K1 115.1(10) . . ?
C69 O64 Si4 140.5(12) . . ?
U1 N1 K1 93.5(4) . . ?
U1 N1 K2 94.4(4) . . ?
U2 N1 U1 151.6(6) . . ?
U2 N1 K1 106.5(4) . . ?
U2 N1 K2 96.1(4) . . ?
K1 N1 K2 112.6(3) . . ?
Si5 N2 U1 120.3(6) . . ?
Si6 N2 U1 117.7(6) . . ?
Si6 N2 Si5 121.9(7) . . ?
Si7 N3 U2 121.9(8) . . ?
Si7 N3 Si8 124.2(9) . . ?
Si8 N3 U2 113.8(7) . . ?
O2 C1 C2 107.8(13) . . ?
O2 C1 C3 104.0(13) . . ?
O2 C1 C4 113.2(14) . . ?
C2 C1 C3 108.0(15) . . ?
C4 C1 C2 111.8(15) . . ?
C4 C1 C3 111.6(15) . . ?
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 119.5(16) . . ?
O3 C5 C7 101.3(14) . . ?
O3 C5 C8 107.9(14) . . ?
C6 C5 C7 110.2(18) . . ?
C6 C5 C8 104.4(18) . . ?
C7 C5 C8 113.9(18) . . ?
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 116.4(15) . . ?
O4 C9 C11 103.8(14) . . ?
O4 C9 C12 103.7(15) . . ?
C10 C9 C11 109.4(16) . . ?
C10 C9 C12 111.6(16) . . ?
C11 C9 C12 111.6(16) . . ?
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 . . ?
O22 C21 C22 111.1(15) . . ?
O22 C21 C23 102.9(16) . . ?
O22 C21 C24 107.5(16) . . ?
C22 C21 C24 112.5(18) . . ?
C23 C21 C22 113.4(17) . . ?
C23 C21 C24 108.9(16) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 106.8(14) . . ?
O23 C25 C27 108.9(13) . . ?
O23 C25 C28 110.6(13) . . ?
C27 C25 C26 110.5(15) . . ?
C28 C25 C26 110.5(14) . . ?
C28 C25 C27 109.5(15) . . ?
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 110.7(15) . . ?
O24 C29 C31 102.9(15) . . ?
O24 C29 C32 110.5(14) . . ?
C30 C29 C31 107.8(19) . . ?
C30 C29 C32 114.7(18) . . ?
C32 C29 C31 109.4(18) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C42 106.7(15) . . ?
O42 C41 C43 105.0(14) . . ?
O42 C41 C44 113.7(15) . . ?
C42 C41 C43 110.5(17) . . ?
C42 C41 C44 112.7(16) . . ?
C44 C41 C43 108.0(16) . . ?
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 131.2(17) . . ?
O43A C45 C47 90.0(14) . . ?
O43A C45 C48 103.7(14) . . ?
O43B C45 C46 83.2(15) . . ?
O43B C45 C47 117.2(15) . . ?
O43B C45 C48 120.2(16) . . ?
C46 C45 C47 106.8(16) . . ?
C46 C45 C48 110.1(16) . . ?
C47 C45 C48 113.6(16) . . ?
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 119.5(15) . . ?
O44A C49 C51 116.5(14) . . ?
O44A C49 C52 83.2(14) . . ?
O44B C49 C50 89.2(14) . . ?
O44B C49 C51 98.6(14) . . ?
O44B C49 C52 132.6(17) . . ?
C50 C49 C51 111.6(9) . . ?
C50 C49 C52 111.3(9) . . ?
C52 C49 C51 111.2(9) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O62 C61 C62 113.4(16) . . ?
O62 C61 C63 109.4(15) . . ?
O62 C61 C64 104.3(15) . . ?
C62 C61 C63 106.4(17) . . ?
C62 C61 C64 111.9(17) . . ?
C63 C61 C64 111.5(16) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C66 113.6(14) . . ?
O63 C65 C67 104.7(13) . . ?
O63 C65 C68 109.4(13) . . ?
C66 C65 C67 107.5(16) . . ?
C66 C65 C68 112.9(15) . . ?
C68 C65 C67 108.2(15) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O64 C69 C70 106.4(14) . . ?
O64 C69 C71 109.1(15) . . ?
O64 C69 C72 108.2(15) . . ?
C70 C69 C71 115.8(17) . . ?
C72 C69 C70 105.1(16) . . ?
C72 C69 C71 111.9(16) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si5 C81 H81A 109.5 . . ?
Si5 C81 H81B 109.5 . . ?
Si5 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Si5 C82 H82A 109.5 . . ?
Si5 C82 H82B 109.5 . . ?
Si5 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si5 C83 H83A 109.5 . . ?
Si5 C83 H83B 109.5 . . ?
Si5 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si6 C84 H84A 109.5 . . ?
Si6 C84 H84B 109.5 . . ?
Si6 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Si6 C85 H85A 109.5 . . ?
Si6 C85 H85B 109.5 . . ?
Si6 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si6 C86 H86A 109.5 . . ?
Si6 C86 H86B 109.5 . . ?
Si6 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si7 C87 H87A 109.5 . . ?
Si7 C87 H87B 109.5 . . ?
Si7 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si7 C88 H88A 109.5 . . ?
Si7 C88 H88B 109.5 . . ?
Si7 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si7 C89 H89A 109.5 . . ?
Si7 C89 H89B 109.5 . . ?
Si7 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si8 C90 H90A 109.5 . . ?
Si8 C90 H90B 109.5 . . ?
Si8 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si8 C91 H91A 109.5 . . ?
Si8 C91 H91B 109.5 . . ?
Si8 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si8 C92 H92A 109.5 . . ?
Si8 C92 H92B 109.5 . . ?
Si8 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
U4 U3 K3B 57.66(9) . . ?
K3A U3 U4 57.47(6) . . ?
K4A U3 U4 59.32(7) . . ?
K4A U3 K3A 88.47(12) . . ?
K4B U3 U4 60.04(7) . . ?
K4B U3 K3B 70.92(15) . . ?
O101 U3 U4 106.2(2) . . ?
O101 U3 K3A 49.8(2) . . ?
O101 U3 K3B 53.2(2) . . ?
O101 U3 K4A 124.5(2) . . ?
O101 U3 K4B 113.6(2) . . ?
O101 U3 N22 123.0(4) . . ?
O121 U3 U4 107.6(2) . . ?
O121 U3 K3A 114.7(2) . . ?
O121 U3 K3B 104.6(3) . . ?
O121 U3 K4A 48.3(2) . . ?
O121 U3 K4B 48.7(2) . . ?
O121 U3 O101 111.5(3) . . ?
O121 U3 N22 108.1(4) . . ?
N21 U3 U4 13.3(3) . . ?
N21 U3 K3A 51.2(3) . . ?
N21 U3 K3B 49.0(3) . . ?
N21 U3 K4A 51.8(3) . . ?
N21 U3 K4B 50.2(3) . . ?
N21 U3 O101 101.0(4) . . ?
N21 U3 O121 98.9(4) . . ?
N21 U3 N22 111.6(4) . . ?
N22 U3 U4 98.9(3) . . ?
N22 U3 K3A 135.6(3) . . ?
N22 U3 K3B 144.5(3) . . ?
N22 U3 K4A 112.4(3) . . ?
N22 U3 K4B 123.3(3) . . ?
K3A U4 U3 59.07(6) . . ?
K3A U4 K4A 88.60(12) . . ?
K3B U4 U3 61.56(10) . . ?
K3B U4 K4B 72.13(15) . . ?
K4A U4 U3 57.94(7) . . ?
K4B U4 U3 59.01(7) . . ?
O141 U4 U3 107.2(3) . . ?
O141 U4 K3A 124.9(3) . . ?
O141 U4 K3B 114.3(3) . . ?
O141 U4 K4A 50.3(3) . . ?
O141 U4 K4B 53.2(3) . . ?
O141 U4 N23 125.6(4) . . ?
O161 U4 U3 107.1(3) . . ?
O161 U4 K3A 48.3(3) . . ?
O161 U4 K3B 46.1(3) . . ?
O161 U4 K4A 111.6(3) . . ?
O161 U4 K4B 100.8(3) . . ?
O161 U4 O141 108.3(4) . . ?
O161 U4 N23 106.9(4) . . ?
N21 U4 U3 13.9(3) . . ?
N21 U4 K3A 52.5(3) . . ?
N21 U4 K3B 52.5(3) . . ?
N21 U4 K4A 50.2(3) . . ?
N21 U4 K4B 48.8(3) . . ?
N21 U4 O141 100.6(4) . . ?
N21 U4 O161 98.5(4) . . ?
N21 U4 N23 113.7(4) . . ?
N23 U4 U3 100.4(3) . . ?
N23 U4 K3A 109.5(3) . . ?
N23 U4 K3B 120.0(4) . . ?
N23 U4 K4A 140.0(4) . . ?
N23 U4 K4B 149.8(3) . . ?
U4 K3A U3 63.46(7) . . ?
Si9 K3A U3 64.28(9) . . ?
Si9 K3A U4 127.25(15) . . ?
Si9 K3A Si12 169.35(18) . . ?
Si12 K3A U3 125.07(13) . . ?
Si12 K3A U4 61.63(9) . . ?
O101 K3A U3 35.45(16) . . ?
O101 K3A U4 98.0(2) . . ?
O101 K3A Si9 29.20(17) . . ?
O101 K3A Si12 158.7(2) . . ?
O101 K3A O102 49.6(2) . . ?
O101 K3A O104 52.7(2) . . ?
O101 K3A N21 68.4(3) . . ?
O102 K3A U3 76.86(19) . . ?
O102 K3A U4 135.3(2) . . ?
O102 K3A Si9 29.74(18) . . ?
O102 K3A Si12 149.9(3) . . ?
O104 K3A U3 86.8(2) . . ?
O104 K3A U4 139.4(2) . . ?
O104 K3A Si9 30.34(18) . . ?
O104 K3A Si12 139.4(2) . . ?
O104 K3A O102 50.2(3) . . ?
O104 K3A N21 118.7(3) . . ?
O161 K3A U3 97.7(2) . . ?
O161 K3A U4 34.4(2) . . ?
O161 K3A Si9 161.6(3) . . ?
O161 K3A Si12 27.4(2) . . ?
O161 K3A O101 132.5(3) . . ?
O161 K3A O102 155.0(3) . . ?
O161 K3A O104 154.7(3) . . ?
O161 K3A N21 65.4(3) . . ?
O164 K3A U3 147.4(3) . . ?
O164 K3A U4 86.1(2) . . ?
O164 K3A Si9 141.6(3) . . ?
O164 K3A Si12 27.7(2) . . ?
O164 K3A O101 159.4(4) . . ?
O164 K3A O102 135.8(3) . . ?
O164 K3A O104 112.4(3) . . ?
O164 K3A O161 53.8(3) . . ?
O164 K3A N21 118.3(3) . . ?
N21 K3A U3 33.0(2) . . ?
N21 K3A U4 32.2(2) . . ?
N21 K3A Si9 97.0(2) . . ?
N21 K3A Si12 92.8(2) . . ?
N21 K3A O102 103.8(3) . . ?
U3 K3B K4B 53.45(11) . . ?
U4 K3B U3 60.79(11) . . ?
U4 K3B K4B 54.86(11) . . ?
Si9 K3B U3 60.21(12) . . ?
Si9 K3B U4 117.3(2) . . ?
Si9 K3B K4B 101.91(17) . . ?
Si12 K3B U3 120.4(2) . . ?
Si12 K3B U4 60.78(12) . . ?
Si12 K3B K4B 99.45(17) . . ?
Si12 K3B Si9 150.1(3) . . ?
O101 K3B U3 33.58(16) . . ?
O101 K3B U4 91.2(2) . . ?
O101 K3B K4B 81.6(2) . . ?
O101 K3B Si9 26.93(16) . . ?
O101 K3B Si12 141.7(3) . . ?
O102 K3B U3 74.8(2) . . ?
O102 K3B U4 135.5(3) . . ?
O102 K3B K4B 96.5(2) . . ?
O102 K3B Si9 27.88(19) . . ?
O102 K3B Si12 162.8(3) . . ?
O102 K3B O101 47.7(2) . . ?
O102 K3B N21 104.4(3) . . ?
O161 K3B U3 93.4(3) . . ?
O161 K3B U4 33.0(2) . . ?
O161 K3B K4B 77.1(3) . . ?
O161 K3B Si9 143.1(4) . . ?
O161 K3B Si12 27.8(2) . . ?
O161 K3B O101 120.8(4) . . ?
O161 K3B O102 168.2(4) . . ?
O161 K3B O164 52.6(3) . . ?
O161 K3B N21 64.2(3) . . ?
O164 K3B U3 132.4(3) . . ?
O164 K3B U4 82.6(3) . . ?
O164 K3B K4B 127.8(3) . . ?
O164 K3B Si9 125.9(3) . . ?
O164 K3B Si12 28.4(2) . . ?
O164 K3B O101 133.1(4) . . ?
O164 K3B O102 135.5(4) . . ?
O164 K3B N21 112.1(4) . . ?
N21 K3B U3 30.8(2) . . ?
N21 K3B U4 31.2(2) . . ?
N21 K3B K4B 40.8(2) . . ?
N21 K3B Si9 90.7(3) . . ?
N21 K3B Si12 92.0(3) . . ?
N21 K3B O101 63.8(3) . . ?
U3 K4A U4 62.74(8) . . ?
Si10 K4A U3 63.42(10) . . ?
Si10 K4A U4 126.14(15) . . ?
Si11 K4A U3 124.68(16) . . ?
Si11 K4A U4 62.49(11) . . ?
Si11 K4A Si10 169.7(2) . . ?
O121 K4A U3 34.78(18) . . ?
O121 K4A U4 97.5(2) . . ?
O121 K4A Si10 28.64(18) . . ?
O121 K4A Si11 158.9(3) . . ?
O121 K4A O124 52.1(3) . . ?
O121 K4A O141 131.0(3) . . ?
O121 K4A O143 149.4(4) . . ?
O121 K4A N21 67.3(3) . . ?
O124 K4A U3 83.6(2) . . ?
O124 K4A U4 140.6(3) . . ?
O124 K4A Si10 29.3(2) . . ?
O124 K4A Si11 140.6(3) . . ?
O124 K4A O141 151.5(4) . . ?
O124 K4A O143 109.7(4) . . ?
O124 K4A N21 116.5(3) . . ?
O141 K4A U3 96.4(2) . . ?
O141 K4A U4 34.47(19) . . ?
O141 K4A Si10 158.9(3) . . ?
O141 K4A Si11 28.3(2) . . ?
O141 K4A O143 51.5(3) . . ?
O141 K4A N21 65.5(3) . . ?
O142 K4A U3 138.1(3) . . ?
O142 K4A U4 79.2(3) . . ?
O142 K4A Si10 149.2(3) . . ?
O142 K4A Si11 29.6(3) . . ?
O142 K4A O121 161.0(4) . . ?
O142 K4A O124 138.0(4) . . ?
O142 K4A O141 51.0(3) . . ?
O142 K4A O143 49.4(4) . . ?
O142 K4A N21 105.5(4) . . ?
O143 K4A U3 134.6(3) . . ?
O143 K4A U4 83.9(3) . . ?
O143 K4A Si10 139.1(4) . . ?
O143 K4A Si11 31.1(3) . . ?
N21 K4A U3 33.2(2) . . ?
N21 K4A U4 31.0(2) . . ?
N21 K4A Si10 95.7(2) . . ?
N21 K4A Si11 93.4(3) . . ?
N21 K4A O143 113.4(4) . . ?
U3 K4B U4 60.95(8) . . ?
U3 K4B K3B 55.63(12) . . ?
U4 K4B K3B 53.01(11) . . ?
Si10 K4B U3 61.53(10) . . ?
Si10 K4B U4 120.98(17) . . ?
Si10 K4B K3B 101.85(15) . . ?
Si10 K4B Si11 147.8(3) . . ?
Si11 K4B U3 117.16(18) . . ?
Si11 K4B U4 60.24(11) . . ?
Si11 K4B K3B 101.63(16) . . ?
O121 K4B U3 33.63(17) . . ?
O121 K4B U4 93.7(2) . . ?
O121 K4B K3B 80.3(2) . . ?
O121 K4B Si10 27.90(18) . . ?
O121 K4B Si11 140.7(3) . . ?
O121 K4B O122 51.1(3) . . ?
O121 K4B O124 47.9(2) . . ?
O121 K4B O141 120.0(3) . . ?
O121 K4B N21 65.6(3) . . ?
O122 K4B U3 81.6(2) . . ?
O122 K4B U4 141.8(2) . . ?
O122 K4B K3B 100.5(2) . . ?
O122 K4B Si10 28.8(2) . . ?
O122 K4B Si11 156.7(3) . . ?
O122 K4B O124 45.9(3) . . ?
O122 K4B O141 169.9(4) . . ?
O124 K4B U3 77.7(2) . . ?
O124 K4B U4 124.4(3) . . ?
O124 K4B K3B 127.9(2) . . ?
O124 K4B Si10 28.09(18) . . ?
O124 K4B Si11 121.1(3) . . ?
O141 K4B U3 91.2(2) . . ?
O141 K4B U4 33.64(18) . . ?
O141 K4B K3B 81.1(2) . . ?
O141 K4B Si10 141.1(3) . . ?
O141 K4B Si11 26.85(19) . . ?
O141 K4B O124 125.6(4) . . ?
O142 K4B U3 140.0(3) . . ?
O142 K4B U4 79.1(3) . . ?
O142 K4B K3B 102.5(3) . . ?
O142 K4B Si10 154.9(4) . . ?
O142 K4B Si11 27.4(3) . . ?
O142 K4B O121 168.0(4) . . ?
O142 K4B O122 138.1(4) . . ?
O142 K4B O124 129.3(4) . . ?
O142 K4B O141 49.9(3) . . ?
O142 K4B N21 108.7(4) . . ?
N21 K4B U3 32.0(2) . . ?
N21 K4B U4 30.0(2) . . ?
N21 K4B K3B 41.6(2) . . ?
N21 K4B Si10 93.5(3) . . ?
N21 K4B Si11 89.7(3) . . ?
N21 K4B O122 111.8(3) . . ?
N21 K4B O124 106.2(3) . . ?
N21 K4B O141 62.8(3) . . ?
O101 Si9 K3A 67.7(3) . . ?
O101 Si9 K3B 70.8(4) . . ?
O101 Si9 O102 105.5(5) . . ?
O101 Si9 O103 115.8(5) . . ?
O101 Si9 O104 111.8(5) . . ?
O102 Si9 K3A 70.2(4) . . ?
O102 Si9 K3B 58.6(4) . . ?
O102 Si9 O103 113.2(5) . . ?
O102 Si9 O104 104.7(5) . . ?
O103 Si9 K3A 173.2(4) . . ?
O103 Si9 K3B 171.4(4) . . ?
O103 Si9 O104 105.4(5) . . ?
O104 Si9 K3A 67.8(3) . . ?
O104 Si9 K3B 75.7(4) . . ?
O121 Si10 K4A 61.6(4) . . ?
O121 Si10 K4B 63.0(4) . . ?
O121 Si10 O122 112.0(5) . . ?
O121 Si10 O123 116.2(5) . . ?
O121 Si10 O124 106.4(5) . . ?
O122 Si10 K4A 80.0(4) . . ?
O122 Si10 K4B 68.8(4) . . ?
O123 Si10 K4A 173.4(4) . . ?
O123 Si10 K4B 173.3(4) . . ?
O123 Si10 O122 106.4(6) . . ?
O123 Si10 O124 113.8(6) . . ?
O124 Si10 K4A 62.5(4) . . ?
O124 Si10 K4B 72.3(4) . . ?
O124 Si10 O122 101.0(5) . . ?
O141 Si11 K4A 66.3(5) . . ?
O141 Si11 K4B 68.1(4) . . ?
O141 Si11 O142 105.9(7) . . ?
O141 Si11 O143 107.3(7) . . ?
O142 Si11 K4A 61.1(5) . . ?
O142 Si11 K4B 50.5(5) . . ?
O142 Si11 O143 96.2(7) . . ?
O143 Si11 K4A 67.0(5) . . ?
O143 Si11 K4B 77.0(5) . . ?
O144 Si11 K4A 169.3(6) . . ?
O144 Si11 K4B 167.2(6) . . ?
O144 Si11 O141 123.0(7) . . ?
O144 Si11 O142 117.0(8) . . ?
O144 Si11 O143 103.6(8) . . ?
O161 Si12 K3A 56.0(4) . . ?
O161 Si12 K3B 57.3(4) . . ?
O161 Si12 O162 110.5(6) . . ?
O161 Si12 O164 105.6(6) . . ?
O162 Si12 K3A 134.1(5) . . ?
O162 Si12 K3B 146.3(5) . . ?
O162 Si12 O164 102.3(7) . . ?
O163 Si12 K3A 117.1(5) . . ?
O163 Si12 K3B 105.1(5) . . ?
O163 Si12 O161 114.5(7) . . ?
O163 Si12 O162 108.4(7) . . ?
O163 Si12 O164 114.9(7) . . ?
O164 Si12 K3A 53.2(4) . . ?
O164 Si12 K3B 58.6(4) . . ?
N22 Si13 C181 109.0(6) . . ?
N22 Si13 C182 115.6(7) . . ?
N22 Si13 C183 112.0(7) . . ?
C181 Si13 C182 105.7(7) . . ?
C183 Si13 C181 108.5(7) . . ?
C183 Si13 C182 105.6(7) . . ?
N22 Si14 C184 113.9(7) . . ?
N22 Si14 C185 114.4(7) . . ?
N22 Si14 C186 110.7(6) . . ?
C184 Si14 C185 105.1(8) . . ?
C186 Si14 C184 106.2(8) . . ?
C186 Si14 C185 105.7(8) . . ?
N23 Si15 C187 112.7(8) . . ?
N23 Si15 C188 110.6(7) . . ?
N23 Si15 C189 114.7(8) . . ?
C187 Si15 C189 109.2(9) . . ?
C188 Si15 C187 105.8(8) . . ?
C188 Si15 C189 103.2(9) . . ?
N23 Si16 C190 114.5(8) . . ?
N23 Si16 C191 112.1(9) . . ?
N23 Si16 C192 109.1(7) . . ?
C191 Si16 C190 104.9(9) . . ?
C192 Si16 C190 107.4(10) . . ?
C192 Si16 C191 108.6(10) . . ?
U3 O101 K3A 94.7(3) . . ?
U3 O101 K3B 93.2(3) . . ?
Si9 O101 U3 168.0(5) . . ?
Si9 O101 K3A 83.1(4) . . ?
Si9 O101 K3B 82.2(4) . . ?
Si9 O102 K3A 80.1(4) . . ?
Si9 O102 K3B 93.5(4) . . ?
C101 O102 K3A 116.3(8) . . ?
C101 O102 K3B 109.2(8) . . ?
C101 O102 Si9 132.5(9) . . ?
C105 O103 Si9 136.2(9) . . ?
Si9 O104 K3A 81.8(4) . . ?
C109 O104 K3A 135.3(8) . . ?
C109 O104 Si9 132.6(9) . . ?
U3 O121 K4A 97.0(3) . . ?
U3 O121 K4B 97.6(3) . . ?
Si10 O121 U3 173.2(6) . . ?
Si10 O121 K4A 89.8(4) . . ?
Si10 O121 K4B 89.1(4) . . ?
Si10 O122 K4B 82.4(4) . . ?
C121 O122 K4B 124.3(9) . . ?
C121 O122 Si10 130.8(9) . . ?
C125 O123 Si10 131.5(10) . . ?
Si10 O124 K4A 88.2(4) . . ?
Si10 O124 K4B 79.7(4) . . ?
C129 O124 K4A 120.3(8) . . ?
C129 O124 K4B 119.9(8) . . ?
C129 O124 Si10 131.4(9) . . ?
U4 O141 K4A 95.2(4) . . ?
U4 O141 K4B 93.1(3) . . ?
Si11 O141 U4 169.8(8) . . ?
Si11 O141 K4A 85.4(5) . . ?
Si11 O141 K4B 85.1(5) . . ?
Si11 O142 K4A 89.4(6) . . ?
Si11 O142 K4B 102.1(6) . . ?
C141 O142 K4A 121.9(11) . . ?
C141 O142 K4B 114.7(11) . . ?
C141 O142 Si11 135.8(13) . . ?
Si11 O143 K4A 81.9(5) . . ?
C145 O143 K4A 135.3(11) . . ?
C145 O143 Si11 131.9(13) . . ?
C149 O144 Si11 131.3(12) . . ?
U4 O161 K3A 97.3(3) . . ?
U4 O161 K3B 100.9(4) . . ?
Si12 O161 U4 163.3(6) . . ?
Si12 O161 K3A 96.6(5) . . ?
Si12 O161 K3B 94.9(5) . . ?
C161 O162 Si12 132.5(12) . . ?
C165 O163 Si12 133.6(12) . . ?
Si12 O164 K3A 99.1(5) . . ?
Si12 O164 K3B 93.0(5) . . ?
C169 O164 K3A 129.1(10) . . ?
C169 O164 K3B 133.3(10) . . ?
C169 O164 Si12 131.9(10) . . ?
U3 N21 K3A 95.9(4) . . ?
U3 N21 K3B 100.2(4) . . ?
U3 N21 K4A 94.9(4) . . ?
U3 N21 K4B 97.8(4) . . ?
U4 N21 U3 152.8(6) . . ?
U4 N21 K3A 95.3(4) . . ?
U4 N21 K3B 96.3(4) . . ?
U4 N21 K4A 98.8(4) . . ?
U4 N21 K4B 101.2(4) . . ?
K3A N21 K4A 125.1(4) . . ?
K4B N21 K3B 97.6(4) . . ?
Si13 N22 U3 118.9(6) . . ?
Si14 N22 U3 119.7(6) . . ?
Si14 N22 Si13 121.2(6) . . ?
Si15 N23 U4 119.2(6) . . ?
Si15 N23 Si16 123.6(7) . . ?
Si16 N23 U4 117.1(7) . . ?
O102 C101 C102 107.7(13) . . ?
O102 C101 C103 112.1(13) . . ?
O102 C101 C104 106.3(12) . . ?
C103 C101 C102 112.0(15) . . ?
C103 C101 C104 108.6(14) . . ?
C104 C101 C102 109.9(15) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C101 C104 H10J 109.5 . . ?
C101 C104 H10K 109.5 . . ?
C101 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
O103 C105 C106 106.0(13) . . ?
O103 C105 C107 110.4(12) . . ?
O103 C105 C108 110.1(11) . . ?
C106 C105 C107 112.3(14) . . ?
C106 C105 C108 110.3(13) . . ?
C107 C105 C108 107.8(13) . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C105 C107 H10P 109.5 . . ?
C105 C107 H10Q 109.5 . . ?
C105 C107 H10R 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C105 C108 H10S 109.5 . . ?
C105 C108 H10T 109.5 . . ?
C105 C108 H10U 109.5 . . ?
H10S C108 H10T 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
O104 C109 C110 111.2(12) . . ?
O104 C109 C111 107.0(12) . . ?
O104 C109 C112 107.1(12) . . ?
C110 C109 C111 110.9(14) . . ?
C110 C109 C112 110.5(14) . . ?
C111 C109 C112 110.1(13) . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11H 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C109 C112 H11J 109.5 . . ?
C109 C112 H11K 109.5 . . ?
C109 C112 H11L 109.5 . . ?
H11J C112 H11K 109.5 . . ?
H11J C112 H11L 109.5 . . ?
H11K C112 H11L 109.5 . . ?
O122 C121 C122 106.6(13) . . ?
O122 C121 C123 113.0(13) . . ?
O122 C121 C124 108.6(13) . . ?
C122 C121 C124 108.1(14) . . ?
C123 C121 C122 111.4(15) . . ?
C123 C121 C124 109.0(14) . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
C121 C123 H12H 109.5 . . ?
C121 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C121 C124 H12J 109.5 . . ?
C121 C124 H12K 109.5 . . ?
C121 C124 H12L 109.5 . . ?
H12J C124 H12K 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
O123 C125 C126 108.8(14) . . ?
O123 C125 C127 105.1(13) . . ?
O123 C125 C128 110.1(14) . . ?
C126 C125 C127 107.5(15) . . ?
C128 C125 C126 109.4(16) . . ?
C128 C125 C127 115.6(16) . . ?
C125 C126 H12M 109.5 . . ?
C125 C126 H12N 109.5 . . ?
C125 C126 H12O 109.5 . . ?
H12M C126 H12N 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
C125 C127 H12P 109.5 . . ?
C125 C127 H12Q 109.5 . . ?
C125 C127 H12R 109.5 . . ?
H12P C127 H12Q 109.5 . . ?
H12P C127 H12R 109.5 . . ?
H12Q C127 H12R 109.5 . . ?
C125 C128 H12S 109.5 . . ?
C125 C128 H12T 109.5 . . ?
C125 C128 H12U 109.5 . . ?
H12S C128 H12T 109.5 . . ?
H12S C128 H12U 109.5 . . ?
H12T C128 H12U 109.5 . . ?
O124 C129 C130 113.7(12) . . ?
O124 C129 C131 104.7(13) . . ?
O124 C129 C132 107.6(13) . . ?
C130 C129 C131 110.4(14) . . ?
C132 C129 C130 110.2(13) . . ?
C132 C129 C131 110.1(14) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 109.5 . . ?
C129 C132 H13H 109.5 . . ?
C129 C132 H13I 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
O142 C141 C142 111.0(16) . . ?
O142 C141 C143 109.3(16) . . ?
O142 C141 C144 110.9(17) . . ?
C142 C141 C144 90.6(18) . . ?
C143 C141 C142 133(2) . . ?
C143 C141 C144 97.3(19) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14B 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14E 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14H 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
O143 C145 C146 107.6(17) . . ?
O143 C145 C147 113.3(17) . . ?
O143 C145 C148 112.4(16) . . ?
C147 C145 C146 108.4(19) . . ?
C148 C145 C146 102.8(18) . . ?
C148 C145 C147 111.7(18) . . ?
C145 C146 H14J 109.5 . . ?
C145 C146 H14K 109.5 . . ?
C145 C146 H14L 109.5 . . ?
H14J C146 H14K 109.5 . . ?
H14J C146 H14L 109.5 . . ?
H14K C146 H14L 109.5 . . ?
C145 C147 H14M 109.5 . . ?
C145 C147 H14N 109.5 . . ?
C145 C147 H14O 109.5 . . ?
H14M C147 H14N 109.5 . . ?
H14M C147 H14O 109.5 . . ?
H14N C147 H14O 109.5 . . ?
C145 C148 H14P 109.5 . . ?
C145 C148 H14Q 109.5 . . ?
C145 C148 H14R 109.5 . . ?
H14P C148 H14Q 109.5 . . ?
H14P C148 H14R 109.5 . . ?
H14Q C148 H14R 109.5 . . ?
O144 C149 C150 98.6(17) . . ?
O144 C149 C151 106.3(17) . . ?
O144 C149 C152 114.2(18) . . ?
C150 C149 C151 113.2(19) . . ?
C152 C149 C150 117(2) . . ?
C152 C149 C151 106.9(19) . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C149 C151 H15D 109.5 . . ?
C149 C151 H15E 109.5 . . ?
C149 C151 H15F 109.5 . . ?
H15D C151 H15E 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
C149 C152 H15G 109.5 . . ?
C149 C152 H15H 109.5 . . ?
C149 C152 H15I 109.5 . . ?
H15G C152 H15H 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
O162 C161 C162 110.4(15) . . ?
O162 C161 C163 101.6(16) . . ?
O162 C161 C164 113.2(16) . . ?
C162 C161 C163 108.6(19) . . ?
C162 C161 C164 111.3(19) . . ?
C163 C161 C164 111.3(18) . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16B 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16E 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C164 H16G 109.5 . . ?
C161 C164 H16H 109.5 . . ?
C161 C164 H16I 109.5 . . ?
H16G C164 H16H 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
O163 C165 C166 102.8(17) . . ?
O163 C165 C167 106.9(18) . . ?
C167 C165 C166 116(2) . . ?
C168 C165 O163 115.7(17) . . ?
C168 C165 C166 112(2) . . ?
C168 C165 C167 104(2) . . ?
C165 C166 H16J 109.5 . . ?
C165 C166 H16K 109.5 . . ?
C165 C166 H16L 109.5 . . ?
H16J C166 H16K 109.5 . . ?
H16J C166 H16L 109.5 . . ?
H16K C166 H16L 109.5 . . ?
C165 C167 H16M 109.5 . . ?
C165 C167 H16N 109.5 . . ?
C165 C167 H16O 109.5 . . ?
H16M C167 H16N 109.5 . . ?
H16M C167 H16O 109.5 . . ?
H16N C167 H16O 109.5 . . ?
C165 C168 H16P 109.5 . . ?
C165 C168 H16Q 109.5 . . ?
C165 C168 H16R 109.5 . . ?
H16P C168 H16Q 109.5 . . ?
H16P C168 H16R 109.5 . . ?
H16Q C168 H16R 109.5 . . ?
O164 C169 C170 102.7(14) . . ?
O164 C169 C171 108.5(13) . . ?
O164 C169 C172 112.5(15) . . ?
C170 C169 C171 111.9(16) . . ?
C170 C169 C172 110.3(15) . . ?
C172 C169 C171 110.7(15) . . ?
C169 C170 H17A 109.5 . . ?
C169 C170 H17B 109.5 . . ?
C169 C170 H17C 109.5 . . ?
H17A C170 H17B 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C169 C171 H17D 109.5 . . ?
C169 C171 H17E 109.5 . . ?
C169 C171 H17F 109.5 . . ?
H17D C171 H17E 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
C169 C172 H17G 109.5 . . ?
C169 C172 H17H 109.5 . . ?
C169 C172 H17I 109.5 . . ?
H17G C172 H17H 109.5 . . ?
H17G C172 H17I 109.5 . . ?
H17H C172 H17I 109.5 . . ?
Si13 C181 H18A 109.5 . . ?
Si13 C181 H18B 109.5 . . ?
Si13 C181 H18C 109.5 . . ?
H18A C181 H18B 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
Si13 C182 H18D 109.5 . . ?
Si13 C182 H18E 109.5 . . ?
Si13 C182 H18F 109.5 . . ?
H18D C182 H18E 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
Si13 C183 H18G 109.5 . . ?
Si13 C183 H18H 109.5 . . ?
Si13 C183 H18I 109.5 . . ?
H18G C183 H18H 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
Si14 C184 H18J 109.5 . . ?
Si14 C184 H18K 109.5 . . ?
Si14 C184 H18L 109.5 . . ?
H18J C184 H18K 109.5 . . ?
H18J C184 H18L 109.5 . . ?
H18K C184 H18L 109.5 . . ?
Si14 C185 H18M 109.5 . . ?
Si14 C185 H18N 109.5 . . ?
Si14 C185 H18O 109.5 . . ?
H18M C185 H18N 109.5 . . ?
H18M C185 H18O 109.5 . . ?
H18N C185 H18O 109.5 . . ?
Si14 C186 H18P 109.5 . . ?
Si14 C186 H18Q 109.5 . . ?
Si14 C186 H18R 109.5 . . ?
H18P C186 H18Q 109.5 . . ?
H18P C186 H18R 109.5 . . ?
H18Q C186 H18R 109.5 . . ?
Si15 C187 H18S 109.5 . . ?
Si15 C187 H18T 109.5 . . ?
Si15 C187 H18U 109.5 . . ?
H18S C187 H18T 109.5 . . ?
H18S C187 H18U 109.5 . . ?
H18T C187 H18U 109.5 . . ?
Si15 C188 H18V 109.5 . . ?
Si15 C188 H18W 109.5 . . ?
Si15 C188 H18X 109.5 . . ?
H18V C188 H18W 109.5 . . ?
H18V C188 H18X 109.5 . . ?
H18W C188 H18X 109.5 . . ?
Si15 C189 H18Y 109.5 . . ?
Si15 C189 H 109.5 . . ?
Si15 C189 HA 109.5 . . ?
H18Y C189 H 109.5 . . ?
H18Y C189 HA 109.5 . . ?
H C189 HA 109.5 . . ?
Si16 C190 H19A 109.5 . . ?
Si16 C190 H19B 109.5 . . ?
Si16 C190 H19C 109.5 . . ?
H19A C190 H19B 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
Si16 C191 H19D 109.5 . . ?
Si16 C191 H19E 109.5 . . ?
Si16 C191 H19F 109.5 . . ?
H19D C191 H19E 109.5 . . ?
H19D C191 H19F 109.5 . . ?
H19E C191 H19F 109.5 . . ?
Si16 C192 H19G 109.5 . . ?
Si16 C192 H19H 109.5 . . ?
Si16 C192 H19I 109.5 . . ?
H19G C192 H19H 109.5 . . ?
H19G C192 H19I 109.5 . . ?
H19H C192 H19I 109.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
C201 C202 H20D 108.9 . . ?
C201 C202 H20E 108.9 . . ?
H20D C202 H20E 107.7 . . ?
C203 C202 C201 113.4(17) . . ?
C203 C202 H20D 108.9 . . ?
C203 C202 H20E 108.9 . . ?
C202 C203 H20F 108.5 . . ?
C202 C203 H20G 108.5 . . ?
C202 C203 C204 115.1(16) . . ?
H20F C203 H20G 107.5 . . ?
C204 C203 H20F 108.5 . . ?
C204 C203 H20G 108.5 . . ?
C203 C204 H20H 108.7 . . ?
C203 C204 H20I 108.7 . . ?
H20H C204 H20I 107.6 . . ?
C205 C204 C203 114.1(16) . . ?
C205 C204 H20H 108.7 . . ?
C205 C204 H20I 108.7 . . ?
C204 C205 H20J 108.8 . . ?
C204 C205 H20K 108.8 . . ?
C204 C205 C206 113.8(18) . . ?
H20J C205 H20K 107.7 . . ?
C206 C205 H20J 108.8 . . ?
C206 C205 H20K 108.8 . . ?
C205 C206 H20L 109.5 . . ?
C205 C206 H20M 109.5 . . ?
C205 C206 H20N 109.5 . . ?
H20L C206 H20M 109.5 . . ?
H20L C206 H20N 109.5 . . ?
H20M C206 H20N 109.5 . . ?
H20O C207 H20P 109.5 . . ?
H20O C207 H20Q 109.5 . . ?
H20P C207 H20Q 109.5 . . ?
C208 C207 H20O 109.5 . . ?
C208 C207 H20P 109.5 . . ?
C208 C207 H20Q 109.5 . . ?
C207 C208 H20R 109.2 . . ?
C207 C208 H20S 109.2 . . ?
C207 C208 C209 112(2) . . ?
H20R C208 H20S 107.9 . . ?
C209 C208 H20R 109.2 . . ?
C209 C208 H20S 109.2 . . ?
C208 C209 H20T 108.4 . . ?
C208 C209 H20U 108.4 . . ?
H20T C209 H20U 107.4 . . ?
C210 C209 C208 116(2) . . ?
C210 C209 H20T 108.4 . . ?
C210 C209 H20U 108.4 . . ?
C209 C210 H21A 109.0 . . ?
C209 C210 H21B 109.0 . . ?
C209 C210 C211 113(2) . . ?
H21A C210 H21B 107.8 . . ?
C211 C210 H21A 109.0 . . ?
C211 C210 H21B 109.0 . . ?
C210 C211 H21C 109.4 . . ?
C210 C211 H21D 109.4 . . ?
H21C C211 H21D 108.0 . . ?
C212 C211 C210 111(2) . . ?
C212 C211 H21C 109.4 . . ?
C212 C211 H21D 109.4 . . ?
C211 C212 H21E 109.5 . . ?
C211 C212 H21F 109.5 . . ?
C211 C212 H21G 109.5 . . ?
H21E C212 H21F 109.5 . . ?
H21E C212 H21G 109.5 . . ?
H21F C212 H21G 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 4.0828(6) . ?
U1 K1 3.791(3) . ?
U1 K2 4.060(3) . ?
U1 O1 2.256(9) . ?
U1 O21 2.262(9) . ?
U1 N1 2.187(12) . ?
U1 N2 2.400(11) . ?
U2 K1 4.039(2) . ?
U2 K2 4.014(3) . ?
U2 Si8 3.436(5) . ?
U2 O41 2.222(10) . ?
U2 O61 2.227(10) . ?
U2 N1 2.024(11) . ?
U2 N3 2.354(14) . ?
K1 Si1 3.353(4) . ?
K1 Si4 3.287(4) . ?
K1 O1 2.810(10) . ?
K1 O2 2.819(11) . ?
K1 O61 3.412(10) . ?
K1 O63 2.922(11) . ?
K1 O64 2.787(12) . ?
K1 N1 2.967(11) . ?
K2 Si2 3.614(5) . ?
K2 Si3 3.553(5) . ?
K2 O21 3.105(11) . ?
K2 O24 2.773(13) . ?
K2 O41 3.022(11) . ?
K2 O42 3.250(12) . ?
K2 O44A 3.34(2) . ?
K2 N1 3.256(11) . ?
Si1 O1 1.576(9) . ?
Si1 O2 1.613(11) . ?
Si1 O3 1.650(12) . ?
Si1 O4 1.640(11) . ?
Si2 O21 1.603(10) . ?
Si2 O22 1.664(12) . ?
Si2 O23 1.578(12) . ?
Si2 O24 1.655(13) . ?
Si3 O41 1.590(10) . ?
Si3 O42 1.594(12) . ?
Si3 O43A 1.63(2) . ?
Si3 O43B 1.65(2) . ?
Si3 O44A 1.66(2) . ?
Si3 O44B 1.61(2) . ?
Si4 O61 1.570(11) . ?
Si4 O62 1.609(11) . ?
Si4 O63 1.609(11) . ?
Si4 O64 1.641(12) . ?
Si5 N2 1.698(13) . ?
Si5 C81 1.867(17) . ?
Si5 C82 1.876(16) . ?
Si5 C83 1.876(19) . ?
Si6 N2 1.697(13) . ?
Si6 C84 1.877(16) . ?
Si6 C85 1.84(2) . ?
Si6 C86 1.860(19) . ?
Si7 N3 1.713(15) . ?
Si7 C87 1.90(2) . ?
Si7 C88 1.91(2) . ?
Si7 C89 1.90(2) . ?
Si8 N3 1.725(17) . ?
Si8 C90 1.900(18) . ?
Si8 C91 1.87(2) . ?
Si8 C92 1.906(19) . ?
O2 C1 1.445(18) . ?
O3 C5 1.43(2) . ?
O4 C9 1.41(2) . ?
O22 C21 1.40(2) . ?
O23 C25 1.441(19) . ?
O24 C29 1.45(2) . ?
O42 C41 1.442(19) . ?
O43A C45 1.46(3) . ?
O43B C45 1.50(3) . ?
O44A C49 1.45(3) . ?
O44B C49 1.47(3) . ?
O62 C61 1.41(2) . ?
O63 C65 1.403(19) . ?
O64 C69 1.39(2) . ?
C1 C2 1.51(2) . ?
C1 C3 1.53(2) . ?
C1 C4 1.50(2) . ?
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 1.505(10) . ?
C5 C7 1.508(10) . ?
C5 C8 1.514(10) . ?
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 1.49(3) . ?
C9 C11 1.49(2) . ?
C9 C12 1.50(2) . ?
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 . ?
C21 C22 1.516(10) . ?
C21 C23 1.512(10) . ?
C21 C24 1.53(3) . ?
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 1.514(10) . ?
C25 C27 1.512(10) . ?
C25 C28 1.51(2) . ?
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 1.506(10) . ?
C29 C31 1.54(3) . ?
C29 C32 1.513(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.52(3) . ?
C41 C43 1.54(3) . ?
C41 C44 1.53(2) . ?
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 1.512(10) . ?
C45 C47 1.514(10) . ?
C45 C48 1.516(10) . ?
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 1.513(9) . ?
C49 C51 1.517(9) . ?
C49 C52 1.514(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 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C62 1.47(3) . ?
C61 C63 1.53(2) . ?
C61 C64 1.55(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.508(10) . ?
C65 C67 1.57(3) . ?
C65 C68 1.512(10) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.529(10) . ?
C69 C71 1.53(3) . ?
C69 C72 1.52(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
U3 U4 4.0741(5) . ?
U3 K3A 3.907(4) . ?
U3 K3B 4.104(7) . ?
U3 K4A 3.884(5) . ?
U3 K4B 3.995(5) . ?
U3 O101 2.274(8) . ?
U3 O121 2.232(9) . ?
U3 N21 2.136(11) . ?
U3 N22 2.380(10) . ?
U4 K3A 3.839(4) . ?
U4 K3B 3.944(7) . ?
U4 K4A 3.942(5) . ?
U4 K4B 4.037(5) . ?
U4 O141 2.240(10) . ?
U4 O161 2.189(10) . ?
U4 N21 2.055(11) . ?
U4 N23 2.377(11) . ?
K3A Si9 3.214(5) . ?
K3A Si12 3.462(5) . ?
K3A O101 2.994(10) . ?
K3A O102 3.069(11) . ?
K3A O104 3.006(10) . ?
K3A O161 2.888(11) . ?
K3A O164 2.808(11) . ?
K3A N21 3.060(12) . ?
K3B K4B 4.699(9) . ?
K3B Si9 3.455(7) . ?
K3B Si12 3.425(7) . ?
K3B O101 3.293(11) . ?
K3B O102 2.955(11) . ?
K3B O161 2.893(12) . ?
K3B O164 2.928(13) . ?
K3B N21 3.146(13) . ?
K4A Si10 3.320(6) . ?
K4A Si11 3.317(7) . ?
K4A O121 2.920(10) . ?
K4A O124 2.946(11) . ?
K4A O141 3.047(12) . ?
K4A O142 2.904(15) . ?
K4A O143 3.083(15) . ?
K4A N21 3.065(12) . ?
K4B Si10 3.400(6) . ?
K4B Si11 3.479(7) . ?
K4B O121 3.030(10) . ?
K4B O122 3.198(12) . ?
K4B O124 3.292(12) . ?
K4B O141 3.239(12) . ?
K4B O142 2.746(14) . ?
K4B N21 3.098(12) . ?
Si9 O101 1.579(9) . ?
Si9 O102 1.619(10) . ?
Si9 O103 1.622(9) . ?
Si9 O104 1.640(9) . ?
Si10 O121 1.591(9) . ?
Si10 O122 1.652(11) . ?
Si10 O123 1.611(10) . ?
Si10 O124 1.628(10) . ?
Si11 O141 1.577(10) . ?
Si11 O142 1.637(14) . ?
Si11 O143 1.730(16) . ?
Si11 O144 1.550(14) . ?
Si12 O161 1.605(10) . ?
Si12 O162 1.629(12) . ?
Si12 O163 1.580(13) . ?
Si12 O164 1.630(12) . ?
Si13 N22 1.716(12) . ?
Si13 C181 1.854(16) . ?
Si13 C182 1.875(15) . ?
Si13 C183 1.843(15) . ?
Si14 N22 1.700(12) . ?
Si14 C184 1.840(16) . ?
Si14 C185 1.878(16) . ?
Si14 C186 1.832(16) . ?
Si15 N23 1.686(14) . ?
Si15 C187 1.876(17) . ?
Si15 C188 1.849(17) . ?
Si15 C189 1.878(19) . ?
Si16 N23 1.723(13) . ?
Si16 C190 1.886(18) . ?
Si16 C191 1.88(2) . ?
Si16 C192 1.84(2) . ?
O102 C101 1.462(17) . ?
O103 C105 1.410(16) . ?
O104 C109 1.461(17) . ?
O122 C121 1.423(18) . ?
O123 C125 1.454(18) . ?
O124 C129 1.433(17) . ?
O142 C141 1.38(2) . ?
O143 C145 1.41(2) . ?
O144 C149 1.49(3) . ?
O162 C161 1.41(2) . ?
O163 C165 1.44(2) . ?
O164 C169 1.45(2) . ?
C101 C102 1.52(2) . ?
C101 C103 1.51(2) . ?
C101 C104 1.512(9) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 C106 1.49(2) . ?
C105 C107 1.50(2) . ?
C105 C108 1.53(2) . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C109 C110 1.48(2) . ?
C109 C111 1.50(2) . ?
C109 C112 1.55(2) . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C112 H11L 0.9800 . ?
C121 C122 1.513(9) . ?
C121 C123 1.512(9) . ?
C121 C124 1.52(2) . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C125 C126 1.48(2) . ?
C125 C127 1.51(2) . ?
C125 C128 1.46(2) . ?
C126 H12M 0.9800 . ?
C126 H12N 0.9800 . ?
C126 H12O 0.9800 . ?
C127 H12P 0.9800 . ?
C127 H12Q 0.9800 . ?
C127 H12R 0.9800 . ?
C128 H12S 0.9800 . ?
C128 H12T 0.9800 . ?
C128 H12U 0.9800 . ?
C129 C130 1.50(2) . ?
C129 C131 1.54(2) . ?
C129 C132 1.49(2) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C141 C142 1.510(10) . ?
C141 C143 1.510(10) . ?
C141 C144 1.527(10) . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
C145 C146 1.526(10) . ?
C145 C147 1.514(10) . ?
C145 C148 1.512(10) . ?
C146 H14J 0.9800 . ?
C146 H14K 0.9800 . ?
C146 H14L 0.9800 . ?
C147 H14M 0.9800 . ?
C147 H14N 0.9800 . ?
C147 H14O 0.9800 . ?
C148 H14P 0.9800 . ?
C148 H14Q 0.9800 . ?
C148 H14R 0.9800 . ?
C149 C150 1.509(10) . ?
C149 C151 1.511(10) . ?
C149 C152 1.507(10) . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C152 H15I 0.9800 . ?
C161 C162 1.511(10) . ?
C161 C163 1.515(10) . ?
C161 C164 1.515(10) . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?
C165 C166 1.508(10) . ?
C165 C167 1.508(10) . ?
C165 C168 1.44(3) . ?
C166 H16J 0.9800 . ?
C166 H16K 0.9800 . ?
C166 H16L 0.9800 . ?
C167 H16M 0.9800 . ?
C167 H16N 0.9800 . ?
C167 H16O 0.9800 . ?
C168 H16P 0.9800 . ?
C168 H16Q 0.9800 . ?
C168 H16R 0.9800 . ?
C169 C170 1.51(2) . ?
C169 C171 1.52(2) . ?
C169 C172 1.51(2) . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C172 H17G 0.9800 . ?
C172 H17H 0.9800 . ?
C172 H17I 0.9800 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C183 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C184 H18J 0.9800 . ?
C184 H18K 0.9800 . ?
C184 H18L 0.9800 . ?
C185 H18M 0.9800 . ?
C185 H18N 0.9800 . ?
C185 H18O 0.9800 . ?
C186 H18P 0.9800 . ?
C186 H18Q 0.9800 . ?
C186 H18R 0.9800 . ?
C187 H18S 0.9800 . ?
C187 H18T 0.9800 . ?
C187 H18U 0.9800 . ?
C188 H18V 0.9800 . ?
C188 H18W 0.9800 . ?
C188 H18X 0.9800 . ?
C189 H18Y 0.9800 . ?
C189 H 0.9800 . ?
C189 HA 0.9800 . ?
C190 H19A 0.9800 . ?
C190 H19B 0.9800 . ?
C190 H19C 0.9800 . ?
C191 H19D 0.9800 . ?
C191 H19E 0.9800 . ?
C191 H19F 0.9800 . ?
C192 H19G 0.9800 . ?
C192 H19H 0.9800 . ?
C192 H19I 0.9800 . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C201 C202 1.511(17) . ?
C202 H20D 0.9900 . ?
C202 H20E 0.9900 . ?
C202 C203 1.503(17) . ?
C203 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C203 C204 1.509(16) . ?
C204 H20H 0.9900 . ?
C204 H20I 0.9900 . ?
C204 C205 1.503(17) . ?
C205 H20J 0.9900 . ?
C205 H20K 0.9900 . ?
C205 C206 1.509(17) . ?
C206 H20L 0.9800 . ?
C206 H20M 0.9800 . ?
C206 H20N 0.9800 . ?
C207 H20O 0.9800 . ?
C207 H20P 0.9800 . ?
C207 H20Q 0.9800 . ?
C207 C208 1.511(18) . ?
C208 H20R 0.9900 . ?
C208 H20S 0.9900 . ?
C208 C209 1.515(18) . ?
C209 H20T 0.9900 . ?
C209 H20U 0.9900 . ?
C209 C210 1.507(18) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C210 C211 1.524(18) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C211 C212 1.523(18) . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C212 H21G 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
U2 Si8 N3 Si7 179.1(16) . . . . ?
K1 Si1 O1 U1 170(3) . . . . ?
K1 Si1 O2 C1 146.0(16) . . . . ?
K1 Si1 O3 C5 -23(3) . . . . ?
K1 Si1 O4 C9 112.4(15) . . . . ?
K1 Si4 O61 U2 7(2) . . . . ?
K1 Si4 O62 C61 178.1(13) . . . . ?
K1 Si4 O63 C65 -140.8(17) . . . . ?
K1 Si4 O64 C69 -135.5(18) . . . . ?
K1 O2 C1 C2 23.1(17) . . . . ?
K1 O2 C1 C3 -91.4(14) . . . . ?
K1 O2 C1 C4 147.2(12) . . . . ?
K1 O63 C65 C66 163.7(12) . . . . ?
K1 O63 C65 C67 -79.2(14) . . . . ?
K1 O63 C65 C68 36.5(18) . . . . ?
K1 O64 C69 C70 -48.0(17) . . . . ?
K1 O64 C69 C71 -173.6(11) . . . . ?
K1 O64 C69 C72 64.4(15) . . . . ?
K2 Si2 O21 U1 135(2) . . . . ?
K2 Si2 O22 C21 -161.4(13) . . . . ?
K2 Si2 O23 C25 25.7(17) . . . . ?
K2 Si2 O24 C29 174.6(17) . . . . ?
K2 Si3 O41 U2 147(3) . . . . ?
K2 Si3 O42 C41 141.3(18) . . . . ?
K2 Si3 O43B C45 -142.9(12) . . . . ?
K2 Si3 O44A C49 144.9(18) . . . . ?
K2 Si3 O44B C49 15(2) . . . . ?
K2 O24 C29 C30 117.9(17) . . . . ?
K2 O24 C29 C31 2.9(17) . . . . ?
K2 O24 C29 C32 -113.9(16) . . . . ?
K2 O42 C41 C42 9.0(19) . . . . ?
K2 O42 C41 C43 -108.3(14) . . . . ?
K2 O42 C41 C44 133.9(13) . . . . ?
K2 O44A C49 C50 -149.7(12) . . . . ?
K2 O44A C49 C51 71.3(19) . . . . ?
K2 O44A C49 C52 -39.0(15) . . . . ?
Si1 O2 C1 C2 -114.9(15) . . . . ?
Si1 O2 C1 C3 130.7(14) . . . . ?
Si1 O2 C1 C4 9(2) . . . . ?
Si1 O3 C5 C6 43(2) . . . . ?
Si1 O3 C5 C7 164.7(14) . . . . ?
Si1 O3 C5 C8 -75.4(19) . . . . ?
Si1 O4 C9 C10 33(2) . . . . ?
Si1 O4 C9 C11 -87.4(18) . . . . ?
Si1 O4 C9 C12 155.9(13) . . . . ?
Si2 O22 C21 C22 46(2) . . . . ?
Si2 O22 C21 C23 167.3(13) . . . . ?
Si2 O22 C21 C24 -77.8(18) . . . . ?
Si2 O23 C25 C26 128.5(16) . . . . ?
Si2 O23 C25 C27 -112.1(17) . . . . ?
Si2 O23 C25 C28 8(2) . . . . ?
Si2 O24 C29 C30 -56(2) . . . . ?
Si2 O24 C29 C31 -171.2(14) . . . . ?
Si2 O24 C29 C32 72(2) . . . . ?
Si3 O42 C41 C42 -120.5(17) . . . . ?
Si3 O42 C41 C43 122.1(16) . . . . ?
Si3 O42 C41 C44 4(3) . . . . ?
Si3 O43A C45 C46 49(3) . . . . ?
Si3 O43A C45 C47 161.8(18) . . . . ?
Si3 O43A C45 C48 -84(2) . . . . ?
Si3 O43B C45 C46 159.8(18) . . . . ?
Si3 O43B C45 C47 -95(2) . . . . ?
Si3 O43B C45 C48 50(2) . . . . ?
Si3 O44A C49 C50 85.3(19) . . . . ?
Si3 O44A C49 C51 -54(2) . . . . ?
Si3 O44A C49 C52 -164.1(17) . . . . ?
Si3 O44B C49 C50 -157.4(19) . . . . ?
Si3 O44B C49 C51 91(2) . . . . ?
Si3 O44B C49 C52 -39(3) . . . . ?
Si4 O62 C61 C62 -50(2) . . . . ?
Si4 O62 C61 C63 68(2) . . . . ?
Si4 O62 C61 C64 -172.3(13) . . . . ?
Si4 O63 C65 C66 -65(2) . . . . ?
Si4 O63 C65 C67 52(2) . . . . ?
Si4 O63 C65 C68 167.4(14) . . . . ?
Si4 O64 C69 C70 81(2) . . . . ?
Si4 O64 C69 C71 -44(2) . . . . ?
Si4 O64 C69 C72 -166.3(15) . . . . ?
O1 Si1 O2 K1 29.8(5) . . . . ?
O1 Si1 O2 C1 175.9(14) . . . . ?
O1 Si1 O3 C5 47.0(16) . . . . ?
O1 Si1 O4 C9 57.5(16) . . . . ?
O2 Si1 O1 U1 140(3) . . . . ?
O2 Si1 O1 K1 -30.0(6) . . . . ?
O2 Si1 O3 C5 -80.7(15) . . . . ?
O2 Si1 O4 C9 169.4(15) . . . . ?
O3 Si1 O1 U1 8(3) . . . . ?
O3 Si1 O1 K1 -162.0(6) . . . . ?
O3 Si1 O2 K1 163.9(5) . . . . ?
O3 Si1 O2 C1 -50.1(16) . . . . ?
O3 Si1 O4 C9 -71.4(16) . . . . ?
O4 Si1 O1 U1 -111(3) . . . . ?
O4 Si1 O1 K1 78.5(6) . . . . ?
O4 Si1 O2 K1 -87.1(5) . . . . ?
O4 Si1 O2 C1 59.0(15) . . . . ?
O4 Si1 O3 C5 171.4(13) . . . . ?
O21 Si2 O22 C21 -92.2(16) . . . . ?
O21 Si2 O23 C25 -40.1(18) . . . . ?
O21 Si2 O24 K2 21.2(6) . . . . ?
O21 Si2 O24 C29 -164.2(13) . . . . ?
O22 Si2 O21 U1 1(2) . . . . ?
O22 Si2 O21 K2 -133.6(6) . . . . ?
O22 Si2 O23 C25 -166.5(15) . . . . ?
O22 Si2 O24 K2 141.3(5) . . . . ?
O22 Si2 O24 C29 -44.0(15) . . . . ?
O23 Si2 O21 U1 -121(2) . . . . ?
O23 Si2 O21 K2 104.3(6) . . . . ?
O23 Si2 O22 C21 35.5(17) . . . . ?
O23 Si2 O24 K2 -103.7(6) . . . . ?
O23 Si2 O24 C29 70.9(15) . . . . ?
O24 Si2 O21 U1 117(2) . . . . ?
O24 Si2 O21 K2 -18.1(5) . . . . ?
O24 Si2 O22 C21 154.8(15) . . . . ?
O24 Si2 O23 C25 77.4(16) . . . . ?
O41 Si3 O42 K2 41.1(6) . . . . ?
O41 Si3 O42 C41 -177.7(16) . . . . ?
O41 Si3 O43A C45 47(2) . . . . ?
O41 Si3 O43B C45 -86.8(18) . . . . ?
O41 Si3 O44A K2 -46.1(6) . . . . ?
O41 Si3 O44A C49 98.9(17) . . . . ?
O41 Si3 O44B C49 -50(2) . . . . ?
O42 Si3 O41 U2 102(2) . . . . ?
O42 Si3 O41 K2 -45.2(6) . . . . ?
O42 Si3 O43A C45 -91.7(19) . . . . ?
O42 Si3 O43B C45 164.0(17) . . . . ?
O42 Si3 O44A K2 63.0(5) . . . . ?
O42 Si3 O44A C49 -152.1(17) . . . . ?
O42 Si3 O44B C49 89(2) . . . . ?
O43A Si3 O41 U2 -42(3) . . . . ?
O43A Si3 O41 K2 171.1(9) . . . . ?
O43A Si3 O42 K2 -175.9(9) . . . . ?
O43A Si3 O42 C41 -35(2) . . . . ?
O43A Si3 O44A K2 -173.5(8) . . . . ?
O43A Si3 O44A C49 -29(2) . . . . ?
O43B Si3 O41 U2 3(3) . . . . ?
O43B Si3 O41 K2 -143.6(9) . . . . ?
O43B Si3 O42 K2 148.0(8) . . . . ?
O43B Si3 O42 C41 -70.7(18) . . . . ?
O43B Si3 O44B C49 -170.1(19) . . . . ?
O44A Si3 O41 U2 -160(2) . . . . ?
O44A Si3 O41 K2 52.6(9) . . . . ?
O44A Si3 O42 K2 -65.5(8) . . . . ?
O44A Si3 O42 C41 75.8(18) . . . . ?
O44A Si3 O43A C45 165.0(17) . . . . ?
O44B Si3 O41 U2 -116(2) . . . . ?
O44B Si3 O41 K2 97.2(11) . . . . ?
O44B Si3 O42 K2 -104.2(10) . . . . ?
O44B Si3 O42 C41 37(2) . . . . ?
O44B Si3 O43B C45 45(2) . . . . ?
O61 Si4 O62 C61 -8.1(18) . . . . ?
O61 Si4 O63 K1 -69.6(5) . . . . ?
O61 Si4 O63 C65 149.6(15) . . . . ?
O61 Si4 O64 K1 63.7(6) . . . . ?
O61 Si4 O64 C69 -71.8(18) . . . . ?
O62 Si4 O61 U2 -171.4(19) . . . . ?
O62 Si4 O61 K1 -178.1(6) . . . . ?
O62 Si4 O63 K1 162.1(5) . . . . ?
O62 Si4 O63 C65 21.3(18) . . . . ?
O62 Si4 O64 K1 -165.1(5) . . . . ?
O62 Si4 O64 C69 59.5(18) . . . . ?
O63 Si4 O61 U2 64(2) . . . . ?
O63 Si4 O61 K1 57.5(5) . . . . ?
O63 Si4 O62 C61 114.9(16) . . . . ?
O63 Si4 O64 K1 -49.2(5) . . . . ?
O63 Si4 O64 C69 175.3(16) . . . . ?
O64 Si4 O61 U2 -44(2) . . . . ?
O64 Si4 O61 K1 -50.3(5) . . . . ?
O64 Si4 O62 C61 -136.3(16) . . . . ?
O64 Si4 O63 K1 46.3(5) . . . . ?
O64 Si4 O63 C65 -94.5(16) . . . . ?
C81 Si5 N2 U1 -113.3(9) . . . . ?
C81 Si5 N2 Si6 70.9(12) . . . . ?
C82 Si5 N2 U1 5.1(11) . . . . ?
C82 Si5 N2 Si6 -170.7(9) . . . . ?
C83 Si5 N2 U1 124.6(9) . . . . ?
C83 Si5 N2 Si6 -51.2(12) . . . . ?
C84 Si6 N2 U1 147.3(8) . . . . ?
C84 Si6 N2 Si5 -36.8(13) . . . . ?
C85 Si6 N2 U1 -89.4(10) . . . . ?
C85 Si6 N2 Si5 86.5(11) . . . . ?
C86 Si6 N2 U1 29.2(11) . . . . ?
C86 Si6 N2 Si5 -154.9(10) . . . . ?
C87 Si7 N3 U2 151.1(10) . . . . ?
C87 Si7 N3 Si8 -27.9(15) . . . . ?
C88 Si7 N3 U2 -86.3(12) . . . . ?
C88 Si7 N3 Si8 94.7(13) . . . . ?
C89 Si7 N3 U2 33.4(12) . . . . ?
C89 Si7 N3 Si8 -145.6(11) . . . . ?
C90 Si8 N3 U2 8.6(10) . . . . ?
C90 Si8 N3 Si7 -172.3(10) . . . . ?
C91 Si8 N3 U2 -109.3(9) . . . . ?
C91 Si8 N3 Si7 69.8(13) . . . . ?
C92 Si8 N3 U2 129.1(9) . . . . ?
C92 Si8 N3 Si7 -51.8(13) . . . . ?
K3A Si9 O101 U3 -80(3) . . . . ?
K3A Si9 O102 C101 -116.8(13) . . . . ?
K3A Si9 O104 C109 -147.5(12) . . . . ?
K3A Si12 O161 U4 -146(2) . . . . ?
K3A Si12 O162 C161 146.9(13) . . . . ?
K3A Si12 O163 C165 -9.4(19) . . . . ?
K3A Si12 O164 C169 -178.9(16) . . . . ?
K3A O102 C101 C102 -11.6(15) . . . . ?
K3A O102 C101 C103 -135.2(11) . . . . ?
K3A O102 C101 C104 106.2(12) . . . . ?
K3A O104 C109 C110 -92.3(14) . . . . ?
K3A O104 C109 C111 28.9(17) . . . . ?
K3A O104 C109 C112 146.9(10) . . . . ?
K3A O164 C169 C170 -33.6(17) . . . . ?
K3A O164 C169 C171 85.0(16) . . . . ?
K3A O164 C169 C172 -152.2(11) . . . . ?
K3B Si9 O101 U3 -68(3) . . . . ?
K3B Si9 O102 C101 -120.2(13) . . . . ?
K3B Si9 O104 C109 -156.9(12) . . . . ?
K3B Si12 O161 U4 -161(2) . . . . ?
K3B Si12 O162 C161 146.4(12) . . . . ?
K3B Si12 O163 C165 -7.2(18) . . . . ?
K3B Si12 O164 C169 -165.6(15) . . . . ?
K3B O102 C101 C102 -24.4(14) . . . . ?
K3B O102 C101 C103 -148.1(11) . . . . ?
K3B O102 C101 C104 93.4(13) . . . . ?
K3B O164 C169 C170 -15.1(19) . . . . ?
K3B O164 C169 C171 103.5(15) . . . . ?
K3B O164 C169 C172 -133.7(13) . . . . ?
K4A Si10 O122 C121 -136.2(13) . . . . ?
K4A Si10 O124 C129 -130.1(13) . . . . ?
K4A Si11 O141 U4 -94(4) . . . . ?
K4A Si11 O142 C141 -138(2) . . . . ?
K4A Si11 O143 C145 -146.8(16) . . . . ?
K4A Si11 O144 C149 175(3) . . . . ?
K4A O124 C129 C130 -136.7(11) . . . . ?
K4A O124 C129 C131 102.7(12) . . . . ?
K4A O124 C129 C132 -14.4(15) . . . . ?
K4A O142 C141 C142 127.2(16) . . . . ?
K4A O142 C141 C143 -28(2) . . . . ?
K4A O142 C141 C144 -133.6(15) . . . . ?
K4A O143 C145 C146 33(2) . . . . ?
K4A O143 C145 C147 152.4(14) . . . . ?
K4A O143 C145 C148 -80(2) . . . . ?
K4B Si10 O122 C121 -129.5(13) . . . . ?
K4B Si10 O124 C129 -121.0(13) . . . . ?
K4B Si11 O141 U4 -80(4) . . . . ?
K4B Si11 O142 C141 -146(2) . . . . ?
K4B Si11 O143 C145 -154.7(15) . . . . ?
K4B Si11 O144 C149 111(3) . . . . ?
K4B O122 C121 C122 41.8(15) . . . . ?
K4B O122 C121 C123 -80.9(14) . . . . ?
K4B O122 C121 C124 158.0(10) . . . . ?
K4B O124 C129 C130 -122.3(12) . . . . ?
K4B O124 C129 C131 117.1(11) . . . . ?
K4B O124 C129 C132 0.0(15) . . . . ?
K4B O142 C141 C142 112.1(17) . . . . ?
K4B O142 C141 C143 -43(2) . . . . ?
K4B O142 C141 C144 -148.7(14) . . . . ?
Si9 O102 C101 C102 89.6(16) . . . . ?
Si9 O102 C101 C103 -34.1(19) . . . . ?
Si9 O102 C101 C104 -152.7(12) . . . . ?
Si9 O103 C105 C106 -173.9(11) . . . . ?
Si9 O103 C105 C107 -52.1(18) . . . . ?
Si9 O103 C105 C108 66.8(17) . . . . ?
Si9 O104 C109 C110 38.6(18) . . . . ?
Si9 O104 C109 C111 159.8(10) . . . . ?
Si9 O104 C109 C112 -82.2(15) . . . . ?
Si10 O122 C121 C122 154.0(12) . . . . ?
Si10 O122 C121 C123 31(2) . . . . ?
Si10 O122 C121 C124 -89.8(15) . . . . ?
Si10 O123 C125 C126 79.0(17) . . . . ?
Si10 O123 C125 C127 -166.1(12) . . . . ?
Si10 O123 C125 C128 -41(2) . . . . ?
Si10 O124 C129 C130 -19(2) . . . . ?
Si10 O124 C129 C131 -139.6(12) . . . . ?
Si10 O124 C129 C132 103.4(14) . . . . ?
Si11 O142 C141 C142 -104(2) . . . . ?
Si11 O142 C141 C143 101(2) . . . . ?
Si11 O142 C141 C144 -5(3) . . . . ?
Si11 O143 C145 C146 162.2(14) . . . . ?
Si11 O143 C145 C147 -78(2) . . . . ?
Si11 O143 C145 C148 50(2) . . . . ?
Si11 O144 C149 C150 -167.3(17) . . . . ?
Si11 O144 C149 C151 75(2) . . . . ?
Si11 O144 C149 C152 -42(2) . . . . ?
Si12 O162 C161 C162 -44(2) . . . . ?
Si12 O162 C161 C163 -159.4(15) . . . . ?
Si12 O162 C161 C164 81(2) . . . . ?
Si12 O163 C165 C166 -145.1(17) . . . . ?
Si12 O163 C165 C167 92(2) . . . . ?
Si12 O163 C165 C168 -23(3) . . . . ?
Si12 O164 C169 C170 145.0(13) . . . . ?
Si12 O164 C169 C171 -96.4(16) . . . . ?
Si12 O164 C169 C172 26(2) . . . . ?
O101 Si9 O102 K3A -58.7(4) . . . . ?
O101 Si9 O102 K3B -55.3(5) . . . . ?
O101 Si9 O102 C101 -175.5(12) . . . . ?
O101 Si9 O103 C105 -35.7(14) . . . . ?
O101 Si9 O104 K3A 52.8(5) . . . . ?
O101 Si9 O104 C109 -94.7(12) . . . . ?
O102 Si9 O101 U3 -20(3) . . . . ?
O102 Si9 O101 K3A 60.4(4) . . . . ?
O102 Si9 O101 K3B 48.0(4) . . . . ?
O102 Si9 O103 C105 86.4(13) . . . . ?
O102 Si9 O104 K3A -61.0(4) . . . . ?
O102 Si9 O104 C109 151.5(11) . . . . ?
O103 Si9 O101 U3 106(3) . . . . ?
O103 Si9 O101 K3A -173.5(4) . . . . ?
O103 Si9 O101 K3B 174.1(4) . . . . ?
O103 Si9 O102 K3A 173.6(4) . . . . ?
O103 Si9 O102 K3B 177.0(4) . . . . ?
O103 Si9 O102 C101 56.8(13) . . . . ?
O103 Si9 O104 K3A 179.4(4) . . . . ?
O103 Si9 O104 C109 31.8(13) . . . . ?
O104 Si9 O101 U3 -133(2) . . . . ?
O104 Si9 O101 K3A -52.9(5) . . . . ?
O104 Si9 O101 K3B -65.2(5) . . . . ?
O104 Si9 O102 K3A 59.4(4) . . . . ?
O104 Si9 O102 K3B 62.7(5) . . . . ?
O104 Si9 O102 C101 -57.4(13) . . . . ?
O104 Si9 O103 C105 -159.8(13) . . . . ?
O121 Si10 O122 K4B 47.0(5) . . . . ?
O121 Si10 O122 C121 -82.5(13) . . . . ?
O121 Si10 O123 C125 -41.7(15) . . . . ?
O121 Si10 O124 K4A -44.6(5) . . . . ?
O121 Si10 O124 K4B -53.8(4) . . . . ?
O121 Si10 O124 C129 -174.7(12) . . . . ?
O122 Si10 O121 K4A -64.4(5) . . . . ?
O122 Si10 O121 K4B -49.9(5) . . . . ?
O122 Si10 O123 C125 -167.1(13) . . . . ?
O122 Si10 O124 K4A 72.4(5) . . . . ?
O122 Si10 O124 K4B 63.3(4) . . . . ?
O122 Si10 O124 C129 -57.7(13) . . . . ?
O123 Si10 O121 K4A 173.0(5) . . . . ?
O123 Si10 O121 K4B -172.5(5) . . . . ?
O123 Si10 O122 K4B 175.0(4) . . . . ?
O123 Si10 O122 C121 45.6(14) . . . . ?
O123 Si10 O124 K4A -173.9(5) . . . . ?
O123 Si10 O124 K4B 176.9(5) . . . . ?
O123 Si10 O124 C129 56.0(14) . . . . ?
O124 Si10 O121 K4A 45.1(5) . . . . ?
O124 Si10 O121 K4B 59.6(5) . . . . ?
O124 Si10 O122 K4B -65.9(4) . . . . ?
O124 Si10 O122 C121 164.7(13) . . . . ?
O124 Si10 O123 C125 82.5(14) . . . . ?
O141 Si11 O142 K4A -50.6(7) . . . . ?
O141 Si11 O142 K4B -42.4(8) . . . . ?
O141 Si11 O142 C141 171.2(17) . . . . ?
O141 Si11 O143 K4A 53.9(6) . . . . ?
O141 Si11 O143 C145 -93.0(15) . . . . ?
O141 Si11 O144 C149 -37(2) . . . . ?
O142 Si11 O141 U4 -46(4) . . . . ?
O142 Si11 O141 K4A 47.6(7) . . . . ?
O142 Si11 O141 K4B 34.2(7) . . . . ?
O142 Si11 O143 K4A -54.9(5) . . . . ?
O142 Si11 O143 C145 158.3(15) . . . . ?
O142 Si11 O144 C149 97.5(17) . . . . ?
O143 Si11 O141 U4 -148(4) . . . . ?
O143 Si11 O141 K4A -54.3(6) . . . . ?
O143 Si11 O141 K4B -67.7(6) . . . . ?
O143 Si11 O142 K4A 59.4(6) . . . . ?
O143 Si11 O142 K4B 67.5(7) . . . . ?
O143 Si11 O142 C141 -78.9(19) . . . . ?
O143 Si11 O144 C149 -158.2(16) . . . . ?
O144 Si11 O141 U4 92(4) . . . . ?
O144 Si11 O141 K4A -173.9(8) . . . . ?
O144 Si11 O141 K4B 172.6(8) . . . . ?
O144 Si11 O142 K4A 168.0(7) . . . . ?
O144 Si11 O142 K4B 176.2(7) . . . . ?
O144 Si11 O142 C141 30(2) . . . . ?
O144 Si11 O143 K4A -174.7(6) . . . . ?
O144 Si11 O143 C145 38.5(17) . . . . ?
O161 Si12 O162 C161 84.9(16) . . . . ?
O161 Si12 O163 C165 53.3(19) . . . . ?
O161 Si12 O164 K3A -20.9(6) . . . . ?
O161 Si12 O164 K3B -34.1(6) . . . . ?
O161 Si12 O164 C169 160.2(13) . . . . ?
O162 Si12 O161 U4 -16(2) . . . . ?
O162 Si12 O161 K3A 130.0(6) . . . . ?
O162 Si12 O161 K3B 144.6(6) . . . . ?
O162 Si12 O163 C165 177.2(16) . . . . ?
O162 Si12 O164 K3A -136.6(5) . . . . ?
O162 Si12 O164 K3B -149.8(5) . . . . ?
O162 Si12 O164 C169 44.5(15) . . . . ?
O163 Si12 O161 U4 106(2) . . . . ?
O163 Si12 O161 K3A -107.3(7) . . . . ?
O163 Si12 O161 K3B -92.7(7) . . . . ?
O163 Si12 O162 C161 -41.3(17) . . . . ?
O163 Si12 O164 K3A 106.3(6) . . . . ?
O163 Si12 O164 K3B 93.0(7) . . . . ?
O163 Si12 O164 C169 -72.6(15) . . . . ?
O164 Si12 O161 U4 -126(2) . . . . ?
O164 Si12 O161 K3A 20.2(6) . . . . ?
O164 Si12 O161 K3B 34.7(6) . . . . ?
O164 Si12 O162 C161 -163.0(15) . . . . ?
O164 Si12 O163 C165 -69.2(18) . . . . ?
C181 Si13 N22 U3 -31.7(9) . . . . ?
C181 Si13 N22 Si14 153.3(8) . . . . ?
C182 Si13 N22 U3 -150.5(7) . . . . ?
C182 Si13 N22 Si14 34.5(11) . . . . ?
C183 Si13 N22 U3 88.4(8) . . . . ?
C183 Si13 N22 Si14 -86.6(10) . . . . ?
C184 Si14 N22 U3 114.6(8) . . . . ?
C184 Si14 N22 Si13 -70.4(10) . . . . ?
C185 Si14 N22 U3 -124.4(8) . . . . ?
C185 Si14 N22 Si13 50.6(11) . . . . ?
C186 Si14 N22 U3 -5.0(10) . . . . ?
C186 Si14 N22 Si13 170.0(8) . . . . ?
C187 Si15 N23 U4 115.4(9) . . . . ?
C187 Si15 N23 Si16 -67.8(11) . . . . ?
C188 Si15 N23 U4 -2.8(10) . . . . ?
C188 Si15 N23 Si16 174.0(9) . . . . ?
C189 Si15 N23 U4 -118.9(9) . . . . ?
C189 Si15 N23 Si16 57.9(13) . . . . ?
C190 Si16 N23 U4 -150.1(9) . . . . ?
C190 Si16 N23 Si15 33.0(13) . . . . ?
C191 Si16 N23 U4 90.5(10) . . . . ?
C191 Si16 N23 Si15 -86.4(11) . . . . ?
C192 Si16 N23 U4 -29.8(10) . . . . ?
C192 Si16 N23 Si15 153.3(10) . . . . ?
C201 C202 C203 C204 -173(2) . . . . ?
C202 C203 C204 C205 -175(2) . . . . ?
C203 C204 C205 C206 -180(2) . . . . ?
C207 C208 C209 C210 -177(3) . . . . ?
C208 C209 C210 C211 -179(3) . . . . ?
C209 C210 C211 C212 179(3) . . . . ?
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 -1.0000 -0.0000 0.0007 -0.0325 0.0382
0.0000 1.0000 0.0000 -0.0007 0.0325 -0.0382
-0.0000 0.0000 -1.0000 0.0000 0.0254 0.0216
0.0000 -0.0000 1.0000 -0.0000 -0.0254 -0.0216
1.0000 -1.0000 -2.0000 -0.1084 0.0133 0.0792
-1.0000 1.0000 2.0000 0.1084 -0.0133 -0.0792
-2.0000 -2.0000 -0.9999 0.2200 -0.0294 0.1027
2.0000 2.0000 0.9999 -0.2200 0.0294 -0.1027
