#------------------------------------------------------------------------------
#$Date: 2022-09-06 12:54:13 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277654 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/73/1567300.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_1567300
loop_
_publ_author_name
'Jori, Nadir'
'Rajeshkumar, Thayalan'
'Scopelliti, Rosario'
'Z̆ivković, Ivica'
'Sienkiewicz, Andrzej'
'Maron, Laurent'
'Mazzanti, Marinella'
_publ_section_title
;
 Cation assisted binding and cleavage of dinitrogen by uranium complexes
;
_journal_issue                   32
_journal_name_full               'Chemical Science'
_journal_page_first              9232
_journal_page_last               9242
_journal_paper_doi               10.1039/D2SC02530B
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C72 H162 Na O25 Si6 U2, 1.25[C4 H10 O]'
_chemical_formula_sum            'C72 H162 Na O25 Si6 U2'
_chemical_formula_weight         2095.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-06-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-02-24 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.148(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8302(3)
_cell_length_b                   31.0949(4)
_cell_length_c                   14.0653(4)
_cell_measurement_reflns_used    47479
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.2510
_cell_measurement_theta_min      3.4310
_cell_volume                     5333.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -82.00   1.00    2.50    --  -43.01 -39.00-130.00   34
  2  ω    -68.00  30.00   1.00    2.50    --  -43.01  39.00  24.00   98
  3  ω    -73.00 -23.00   1.00    2.50    --  -43.01 -39.00-130.00   50
  4  ω     18.00 117.00   1.00    2.50    --   43.01  39.00  24.00   99
  5  ω     58.00 129.00   1.00   10.00    --  103.80 -39.00-130.00   71
  6  ω    104.00 129.00   1.00   10.00    --  103.80  39.00  24.00   25
  7  ω     -1.00  24.00   1.00    2.50    --   34.00  86.00 133.17   25
  8  ω     -5.00  20.00   1.00    2.50    --   34.00  94.00  35.17   25
  9  ω     -1.00  24.00   1.00    2.50    --   34.00  86.00 -47.53   25
 10  ω      0.00  28.00   1.00    2.50    --   34.00  90.00   6.83   28
 11  ω      8.00  33.00   1.00    2.50    --   42.00  83.00  62.32   25
 12  ω     28.00  95.00   1.00    2.50    --   43.01-125.00  90.00   67
 13  ω    -29.00  31.00   1.00    2.50    --   43.01 -39.00-130.00   60
 14  ω      3.00  75.00   1.00    2.50    --   43.01  19.00 -60.00   72
 15  ω     93.00 122.00   1.00    2.50    --   43.01  19.00 -60.00   29
 16  ω     28.00  96.00   1.00    2.50    --   43.01-125.00-150.00   68
 17  ω     16.00  41.00   1.00    2.50    --   50.00  81.00  35.49   25
 18  ω     16.00  42.00   1.00    2.50    --   50.00  81.00 -48.66   26
 19  ω     16.00  41.00   1.00    2.50    --   50.00  81.00  77.30   25
 20  ω     16.00  41.00   1.00    2.50    --   50.00  82.00 122.17   25
 21  ω     16.00  41.00   1.00    2.50    --   50.00  82.00-141.62   25
 22  ω     16.00  41.00   1.00    2.50    --   50.00  82.00 173.55   25
 23  ω     16.00  41.00   1.00    2.50    --   50.00  82.00-105.65   25
 24  ω     27.00  97.00   1.00    2.50    --   58.00  71.00-154.09   70
 25  ω    104.00 129.00   1.00    2.50    --   62.00  71.00  -1.42   25
 26  ω     31.00  57.00   1.00    2.50    --   62.00  71.00  -1.42   26
 27  ω     31.00  69.00   1.00    2.50    --   62.00  69.00 -40.28   38
 28  ω     35.00  62.00   1.00    2.50    --   66.00  71.00 -84.66   27
 29  ω     39.00  67.00   1.00    2.50    --   70.00  71.00  93.76   28
 30  ω     40.00  66.00   1.00    2.50    --   70.00  69.00 120.36   26
 31  ω     39.00  70.00   1.00    2.50    --   70.00  71.00 153.93   31
 32  ω     39.00  65.00   1.00    2.50    --   70.00  69.00  15.25   26
 33  ω     39.00  66.00   1.00    2.50    --   70.00  71.00-115.87   27
 34  ω     40.00  65.00   1.00    2.50    --   70.00  69.00  57.32   25
 35  ω     43.00  76.00   1.00   10.00    --   74.00  69.00  76.76   33
 36  ω    112.00 141.00   1.00   10.00    --   78.00  68.00 -66.69   29
 37  ω     49.00  74.00   1.00   10.00    --   78.00  68.00 -66.69   25
 38  ω     47.00  89.00   1.00   10.00    --   78.00  70.00-150.82   42
 39  ω     47.00  74.00   1.00   10.00    --   78.00  69.00-176.49   27
 40  ω     51.00  77.00   1.00   10.00    --   82.00  70.00 -53.94   26
 41  ω     52.00  79.00   1.00   10.00    --   82.00  65.00  32.06   27
 42  ω     55.00  81.00   1.00   10.00    --   86.00  70.00 -46.58   26
 43  ω     57.00  82.00   1.00   10.00    --   86.00  66.00 124.05   25
 44  ω     56.00  90.00   1.00   10.00    --   86.00  66.00  58.49   34
 45  ω     57.00  84.00   1.00   10.00    --   86.00  61.00 103.27   27
 46  ω     59.00  86.00   1.00   10.00    --   90.00  70.00 144.23   27
 47  ω     62.00  88.00   1.00   10.00    --   90.00  58.00-141.91   26
 48  ω    117.00 144.00   1.00   10.00    --   90.00  66.00 177.68   27
 49  ω     59.00  85.00   1.00   10.00    --   90.00  70.00-128.15   26
 50  ω     61.00  86.00   1.00   10.00    --   90.00  66.00 177.68   25
 51  ω     65.00  92.00   1.00   10.00    --   94.00  63.00   9.47   27
 52  ω     63.00  89.00   1.00   10.00    --   94.00  70.00-103.45   26
 53  ω     66.00 167.00   1.00   10.00    --   94.00  67.00-117.60  101
 54  ω    112.00 168.00   1.00   10.00    --   94.00  71.00 -12.57   56
 55  ω     63.00 102.00   1.00   10.00    --   94.00  71.00 -12.57   39
 56  ω     63.00 152.00   1.00   10.00    --   94.00  69.00 -31.12   89
 57  ω    107.00 137.00   1.00   10.00    --   98.00  69.00  90.73   30
 58  ω     67.00  93.00   1.00   10.00    --   98.00  69.00  90.73   26
 59  ω     41.00  93.00   1.00   10.00    --  103.80 -94.00 -90.00   52
 60  ω     29.00 108.00   1.00   10.00    --  103.80-111.00  60.00   79
 61  ω     22.00 104.00   1.00   10.00    --  103.80 -94.00 150.00   82
 62  ω     22.00  70.00   1.00   10.00    --  103.80 -94.00-150.00   48
 63  ω     77.00 146.00   1.00   10.00    --  103.80  55.00 -74.03   69
 64  ω     60.00 108.00   1.00   10.00    --  103.80-111.00   0.00   48
 65  ω     75.00 152.00   1.00   10.00    --  103.80  61.00 150.00   77
 66  ω     76.00 152.00   1.00   10.00    --  103.80  61.00-150.00   76
 67  ω     75.00 176.00   1.00   10.00    --  103.80  61.00  60.00  101
 68  ω    118.00 156.00   1.00   10.00    --  103.80  66.00 110.51   38
 69  ω     74.00 102.00   1.00   10.00    --  103.80  66.00 110.51   28
 70  ω     75.00 144.00   1.00   10.00    --  103.80  61.00  30.00   69
 71  ω     28.00 108.00   1.00   10.00    --  103.80-111.00 -90.00   80
 72  ω     73.00 176.00   1.00   10.00    --  103.80  68.00 -65.30  103
 73  ω    127.00 172.00   1.00   10.00    --  103.80  61.00-180.00   45
 74  ω     76.00 120.00   1.00   10.00    --  103.80  61.00-180.00   44
 75  ω     22.00 107.00   1.00   10.00    --  103.80 -94.00  90.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1194851000
_diffrn_orient_matrix_UB_12      -0.0148629000
_diffrn_orient_matrix_UB_13      -0.0419295000
_diffrn_orient_matrix_UB_21      -0.0007840000
_diffrn_orient_matrix_UB_22      0.0195758000
_diffrn_orient_matrix_UB_23      0.1002652000
_diffrn_orient_matrix_UB_31      -0.0409037000
_diffrn_orient_matrix_UB_32      0.0429981000
_diffrn_orient_matrix_UB_33      -0.0602493000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29907
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.888
_diffrn_reflns_theta_min         3.564
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.643
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.168
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (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    1.305
_exptl_crystal_description       prism
_exptl_crystal_F_000             2146
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.665
_refine_diff_density_min         -1.980
_refine_diff_density_rms         0.205
_refine_ls_abs_structure_details
;
 Flack x determined using 7738 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(7)
_refine_ls_extinction_coef       0.00084(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         29907
_refine_ls_number_restraints     1694
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1501P)²+19.9122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2189
_refine_ls_wR_factor_ref         0.2285
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                26324
_reflns_number_total             29907
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by -179.7060° 
around [0.01 1.00 -0.01] (reciprocal) or [0.01 1.00 -0.04] (direct)
;
_cod_data_source_file            d2sc02530b2.cif
_cod_data_source_block           nj599_2_twin1_hklf5_sq
_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 1567298--1567305.cif.
;
_cod_original_cell_volume        5333.4(2)
_cod_database_code               1567300
_shelx_shelxl_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C72 H162 Na O25 Si6 U2'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.595
_shelx_estimated_absorpt_t_min   0.214
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.552(2)
 0.448(2)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C68-C65 = C66-C65 = C67-C65 = C62-C61 = C64-C61 = C63-C61 = C71-C69 = C70-C69
 = C72-C69 = C101-C103 = C101-C104 = C101-C102 = C110-C109 = C111-C109 = C112-
 C109 = C107-C105 = C108-C105 = C106-C105 = C87-C85 = C86-C85 = C88-C85 = C89-
 C90 = C91-C89 = C92-C89 = C83-C81 = C81-C84 = C82-C81 = C1-C3 = C1-C2 = C1-C4 =
  C5-C6 = C7-C5 = C8-C5 = C10-C9 = C11-C9 = C12-C9 = C49-C51 = C49-C52 = C49-
 C50 = C42-C41 = C41-C44 = C41-C43 = C47-C45 = C46-C45 = C48-C45 = C28-C25 =
 C27-C25 = C26-C25 = C29-C32 = C30-C29 = C29-C31 = C23-C21 = C24-C21 = C22-C21
 1.54 with sigma of 0.02
 O42-C41
 1.45 with sigma of 0.01
 Si3-O44 = Si3-O43 = Si3-O42
 1.6 with sigma of 0.02
 O44-C49
 1.45 with sigma of 0.01
 C50-C52 = C52-C51 = C51-C50
 2.5 with sigma of 0.01
 C23-C24 \\sim C24-C22 \\sim C22-C23
 with sigma of 0.02
 C88-C87 \\sim C87-C86 \\sim C86-C88
 with sigma of 0.02
 C112-C110 \\sim C110-C111 \\sim C111-C112
 with sigma of 0.02
 C66-C68 \\sim C68-C67 \\sim C67-C66
 with sigma of 0.02
 C91-C92 \\sim C92-C90 \\sim C90-C91
 with sigma of 0.02
 C26-C27 \\sim C27-C28 \\sim C28-C26
 with sigma of 0.02
 C46-C48 \\sim C48-C47 \\sim C47-C46
 with sigma of 0.02
 C83-C84 \\sim C84-C82 \\sim C82-C83
 with sigma of 0.02
 C30-C31 \\sim C31-C32 \\sim C32-C30
 with sigma of 0.02
 C71-C72 \\sim C72-C70 \\sim C70-C71
 with sigma of 0.02
 C51-C50 \\sim C50-C52 \\sim C52-C51
 with sigma of 0.02
 C103-C102 \\sim C102-C104 \\sim C104-C103
 with sigma of 0.02
 C12-C10 \\sim C10-C11 \\sim C11-C12
 with sigma of 0.02
 C106-C108 \\sim C108-C107 \\sim C107-C106
 with sigma of 0.02
 C4-C2 \\sim C2-C3 \\sim C3-C4
 with sigma of 0.02
 C43-C44 \\sim C44-C42 \\sim C42-C43
 with sigma of 0.02
 C8-C7 \\sim C7-C6 \\sim C6-C8
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
5. 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
6.a Me refined with riding coordinates:
 C22(H22A,H22B,H22C)
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), 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), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,
 H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,
 H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C102(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)
;
_platon_squeeze_void_probe_radius 1.20
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 4.051
_oxdiff_exptl_absorpt_empirical_full_min 0.331
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.67726(7) 0.42895(3) 0.41454(8) 0.0695(3) Uani 1 1 d . . . . .
U2 U 0.61316(5) 0.54401(2) 0.37298(6) 0.0507(2) Uani 1 1 d . . . . .
Si1 Si 0.4484(8) 0.4506(3) 0.4184(9) 0.0844(15) Uani 1 1 d . U . . .
Si2 Si 0.8984(9) 0.3901(4) 0.6825(10) 0.109(2) Uani 1 1 d . U . . .
Si3 Si 0.6983(9) 0.3535(4) 0.2218(10) 0.1045(19) Uani 1 1 d D U . . .
Si4 Si 0.6304(5) 0.5941(2) 0.1365(6) 0.0622(11) Uani 1 1 d . U . . .
Si5 Si 0.8458(6) 0.6147(4) 0.5645(7) 0.0956(18) Uani 1 1 d . U . . .
Si6 Si 0.4265(6) 0.6353(2) 0.3567(7) 0.0714(12) Uani 1 1 d . U . . .
Na1 Na 0.6581(6) 0.6498(3) 0.3393(8) 0.063(2) Uani 1 1 d . . . . .
O1 O 0.7139(15) 0.4945(6) 0.3807(16) 0.072(5) Uani 1 1 d . . . . .
O2 O 0.5342(19) 0.4819(6) 0.4071(19) 0.0831(19) Uani 1 1 d . U . . .
O3 O 0.3214(19) 0.4538(7) 0.321(2) 0.0873(18) Uani 1 1 d . U . . .
O4 O 0.4391(19) 0.4513(6) 0.527(2) 0.0872(18) Uani 1 1 d . U . . .
O5 O 0.5078(18) 0.4035(6) 0.422(2) 0.0876(18) Uani 1 1 d . U . . .
O21 O 0.807(2) 0.4070(9) 0.564(2) 0.108(2) Uani 1 1 d . U . . .
O22 O 0.860(2) 0.4095(9) 0.769(2) 0.112(2) Uani 1 1 d . U . . .
O23 O 0.890(2) 0.3399(9) 0.688(2) 0.111(2) Uani 1 1 d . U . . .
O24 O 0.988(2) 0.4202(9) 0.717(2) 0.113(2) Uani 1 1 d . U . . .
O41 O 0.678(2) 0.3895(8) 0.291(2) 0.104(2) Uani 1 1 d . U . . .
O42 O 0.667(2) 0.3078(6) 0.253(2) 0.105(2) Uani 1 1 d D U . . .
O43 O 0.8282(18) 0.3465(8) 0.260(2) 0.106(2) Uani 1 1 d D U . . .
O44 O 0.6403(18) 0.3653(8) 0.0989(18) 0.108(2) Uani 1 1 d D U . . .
O61 O 0.6108(13) 0.5788(5) 0.2340(14) 0.0614(16) Uani 1 1 d . U . . .
O62 O 0.7354(13) 0.5727(5) 0.1333(15) 0.0644(15) Uani 1 1 d . U . . .
O63 O 0.5274(14) 0.5860(5) 0.0188(15) 0.0675(15) Uani 1 1 d . U . . .
O64 O 0.6599(13) 0.6459(5) 0.1610(14) 0.0634(15) Uani 1 1 d . U . . .
O81 O 0.7468(15) 0.5860(9) 0.4819(17) 0.095(2) Uani 1 1 d . U . . .
O82 O 0.9635(15) 0.5984(9) 0.5830(17) 0.096(2) Uani 1 1 d . U . . .
O83 O 0.8174(15) 0.6633(9) 0.5098(17) 0.098(2) Uani 1 1 d . U . . .
O84 O 0.8602(16) 0.6198(9) 0.6847(18) 0.099(2) Uani 1 1 d . U . . .
O101 O 0.4975(14) 0.5938(6) 0.3729(17) 0.0716(17) Uani 1 1 d . U . . .
O102 O 0.4880(15) 0.6738(6) 0.3206(17) 0.0740(16) Uani 1 1 d . U . . .
O103 O 0.4107(15) 0.6497(6) 0.4584(17) 0.0737(16) Uani 1 1 d . U . . .
O104 O 0.3005(15) 0.6314(6) 0.2539(17) 0.0732(16) Uani 1 1 d . U . . .
C1 C 0.270(2) 0.4582(8) 0.206(3) 0.090(2) Uani 1 1 d D U . . .
C2 C 0.333(3) 0.4907(9) 0.171(3) 0.093(3) Uani 1 1 d D U . . .
H2A H 0.332108 0.519178 0.201146 0.139 Uiso 1 1 calc R U . . .
H2B H 0.296695 0.492427 0.092494 0.139 Uiso 1 1 calc R U . . .
H2C H 0.408424 0.481026 0.198421 0.139 Uiso 1 1 calc R U . . .
C3 C 0.151(2) 0.4725(9) 0.165(3) 0.093(3) Uani 1 1 d D U . . .
H3A H 0.122574 0.460763 0.211844 0.140 Uiso 1 1 calc R U . . .
H3B H 0.106124 0.461999 0.091365 0.140 Uiso 1 1 calc R U . . .
H3C H 0.147541 0.504005 0.165646 0.140 Uiso 1 1 calc R U . . .
C4 C 0.279(3) 0.4131(8) 0.175(3) 0.094(3) Uani 1 1 d D U . . .
H4A H 0.352707 0.402053 0.221814 0.142 Uiso 1 1 calc R U . . .
H4B H 0.265626 0.412715 0.099629 0.142 Uiso 1 1 calc R U . . .
H4C H 0.224584 0.394875 0.181209 0.142 Uiso 1 1 calc R U . . .
C5 C 0.399(2) 0.4792(9) 0.584(2) 0.090(2) Uani 1 1 d D U . . .
C6 C 0.453(2) 0.5234(8) 0.603(3) 0.093(3) Uani 1 1 d D U . . .
H6A H 0.422612 0.539389 0.534913 0.140 Uiso 1 1 calc R U . . .
H6B H 0.532258 0.519947 0.631175 0.140 Uiso 1 1 calc R U . . .
H6C H 0.438890 0.539331 0.655364 0.140 Uiso 1 1 calc R U . . .
C7 C 0.273(2) 0.4804(10) 0.509(3) 0.093(3) Uani 1 1 d D U . . .
H7A H 0.238017 0.495609 0.545364 0.140 Uiso 1 1 calc R U . . .
H7B H 0.245039 0.450978 0.492291 0.140 Uiso 1 1 calc R U . . .
H7C H 0.257664 0.495461 0.441982 0.140 Uiso 1 1 calc R U . . .
C8 C 0.430(3) 0.4558(9) 0.692(2) 0.092(3) Uani 1 1 d D U . . .
H8A H 0.509512 0.456732 0.737706 0.138 Uiso 1 1 calc R U . . .
H8B H 0.405538 0.425795 0.677583 0.138 Uiso 1 1 calc R U . . .
H8C H 0.393905 0.470144 0.729029 0.138 Uiso 1 1 calc R U . . .
C9 C 0.485(2) 0.3591(9) 0.448(2) 0.090(2) Uani 1 1 d D U . . .
C10 C 0.363(2) 0.3570(10) 0.424(3) 0.093(3) Uani 1 1 d D U . . .
H10A H 0.341586 0.384489 0.442569 0.140 Uiso 1 1 calc R U . . .
H10B H 0.353533 0.333885 0.466062 0.140 Uiso 1 1 calc R U . . .
H10C H 0.315997 0.351288 0.346640 0.140 Uiso 1 1 calc R U . . .
C11 C 0.562(2) 0.3559(10) 0.571(2) 0.093(3) Uani 1 1 d D U . . .
H11A H 0.620520 0.377471 0.592464 0.140 Uiso 1 1 calc R U . . .
H11B H 0.595128 0.327101 0.588464 0.140 Uiso 1 1 calc R U . . .
H11C H 0.520451 0.360957 0.609963 0.140 Uiso 1 1 calc R U . . .
C12 C 0.510(3) 0.3279(10) 0.382(3) 0.094(3) Uani 1 1 d D U . . .
H12A H 0.469112 0.336072 0.305380 0.140 Uiso 1 1 calc R U . . .
H12B H 0.488167 0.298912 0.391184 0.140 Uiso 1 1 calc R U . . .
H12C H 0.588709 0.328348 0.404473 0.140 Uiso 1 1 calc R U . . .
C21 C 0.865(3) 0.3961(10) 0.860(3) 0.113(3) Uani 1 1 d D U . . .
C22 C 0.870(3) 0.4395(10) 0.914(3) 0.116(4) Uani 1 1 d D U . . .
H22A H 0.874369 0.434733 0.984268 0.173 Uiso 1 1 calc R U . . .
H22B H 0.935645 0.455344 0.922986 0.173 Uiso 1 1 calc R U . . .
H22C H 0.804617 0.456322 0.868184 0.173 Uiso 1 1 calc R U . . .
C23 C 0.776(3) 0.3678(11) 0.860(4) 0.116(4) Uani 1 1 d D U . . .
H23A H 0.706467 0.373870 0.795612 0.173 Uiso 1 1 calc R U . . .
H23B H 0.768902 0.373660 0.924650 0.173 Uiso 1 1 calc R U . . .
H23C H 0.795582 0.337488 0.859464 0.173 Uiso 1 1 calc R U . . .
C24 C 0.980(3) 0.3744(12) 0.933(3) 0.116(4) Uani 1 1 d D U . . .
H24A H 1.012580 0.364879 0.887787 0.174 Uiso 1 1 calc R U . . .
H24B H 0.970338 0.349598 0.970482 0.174 Uiso 1 1 calc R U . . .
H24C H 1.028993 0.395334 0.986010 0.174 Uiso 1 1 calc R U . . .
C25 C 0.923(2) 0.3031(13) 0.654(3) 0.112(3) Uani 1 1 d D U . . .
C26 C 0.809(2) 0.2839(14) 0.619(3) 0.115(4) Uani 1 1 d D U . . .
H26A H 0.808480 0.253666 0.598798 0.172 Uiso 1 1 calc R U . . .
H26B H 0.754415 0.299888 0.556207 0.172 Uiso 1 1 calc R U . . .
H26C H 0.790911 0.285928 0.677979 0.172 Uiso 1 1 calc R U . . .
C27 C 1.023(3) 0.2885(14) 0.752(3) 0.115(4) Uani 1 1 d D U . . .
H27A H 1.013585 0.293060 0.816104 0.173 Uiso 1 1 calc R U . . .
H27B H 1.086832 0.304917 0.759385 0.173 Uiso 1 1 calc R U . . .
H27C H 1.035322 0.257797 0.745483 0.173 Uiso 1 1 calc R U . . .
C28 C 0.941(3) 0.3144(14) 0.555(3) 0.113(3) Uani 1 1 d D U . . .
H28A H 0.973180 0.289654 0.537477 0.170 Uiso 1 1 calc R U . . .
H28B H 0.990507 0.339103 0.573242 0.170 Uiso 1 1 calc R U . . .
H28C H 0.870317 0.321573 0.493304 0.170 Uiso 1 1 calc R U . . .
C29 C 1.096(3) 0.4249(11) 0.754(3) 0.116(3) Uani 1 1 d D U . . .
C30 C 1.148(4) 0.3942(12) 0.850(3) 0.119(4) Uani 1 1 d D U . . .
H30A H 1.226739 0.391404 0.872476 0.179 Uiso 1 1 calc R U . . .
H30B H 1.113140 0.365951 0.828676 0.179 Uiso 1 1 calc R U . . .
H30C H 1.138329 0.405633 0.909445 0.179 Uiso 1 1 calc R U . . .
C31 C 1.106(4) 0.4709(10) 0.793(3) 0.119(4) Uani 1 1 d D U . . .
H31A H 1.132912 0.471079 0.871087 0.178 Uiso 1 1 calc R U . . .
H31B H 1.034566 0.484992 0.756698 0.178 Uiso 1 1 calc R U . . .
H31C H 1.158401 0.486489 0.776625 0.178 Uiso 1 1 calc R U . . .
C32 C 1.135(3) 0.4177(12) 0.673(3) 0.118(4) Uani 1 1 d D U . . .
H32A H 1.201101 0.399585 0.704397 0.177 Uiso 1 1 calc R U . . .
H32B H 1.153069 0.445456 0.651668 0.177 Uiso 1 1 calc R U . . .
H32C H 1.077815 0.403433 0.609157 0.177 Uiso 1 1 calc R U . . .
C41 C 0.675(2) 0.2637(8) 0.226(2) 0.106(2) Uani 1 1 d D U . . .
C42 C 0.559(2) 0.2474(12) 0.186(3) 0.108(3) Uani 1 1 d D U . . .
H42A H 0.533751 0.255082 0.237728 0.162 Uiso 1 1 calc R U . . .
H42B H 0.558388 0.216019 0.178223 0.162 Uiso 1 1 calc R U . . .
H42C H 0.511100 0.260391 0.115766 0.162 Uiso 1 1 calc R U . . .
C43 C 0.756(3) 0.2420(13) 0.329(3) 0.107(4) Uani 1 1 d D U . . .
H43A H 0.813326 0.262521 0.373541 0.161 Uiso 1 1 calc R U . . .
H43B H 0.789201 0.217388 0.311827 0.161 Uiso 1 1 calc R U . . .
H43C H 0.717711 0.232056 0.368401 0.161 Uiso 1 1 calc R U . . .
C44 C 0.709(3) 0.2605(13) 0.137(3) 0.108(3) Uani 1 1 d D U . . .
H44A H 0.697907 0.288347 0.100993 0.162 Uiso 1 1 calc R U . . .
H44B H 0.663796 0.238651 0.084492 0.162 Uiso 1 1 calc R U . . .
H44C H 0.786233 0.252298 0.168982 0.162 Uiso 1 1 calc R U . . .
C45 C 0.917(3) 0.3728(10) 0.274(3) 0.107(2) Uani 1 1 d D U . . .
C46 C 1.025(3) 0.3478(12) 0.338(3) 0.109(4) Uani 1 1 d D U . . .
H46A H 1.013803 0.324449 0.378778 0.164 Uiso 1 1 calc R U . . .
H46B H 1.081862 0.367360 0.388799 0.164 Uiso 1 1 calc R U . . .
H46C H 1.049211 0.335713 0.288510 0.164 Uiso 1 1 calc R U . . .
C47 C 0.907(3) 0.3838(12) 0.165(3) 0.109(3) Uani 1 1 d D U . . .
H47A H 0.941357 0.360909 0.142571 0.163 Uiso 1 1 calc R U . . .
H47B H 0.944794 0.411062 0.169527 0.163 Uiso 1 1 calc R U . . .
H47C H 0.829794 0.386362 0.111401 0.163 Uiso 1 1 calc R U . . .
C48 C 0.922(3) 0.4138(10) 0.334(3) 0.109(4) Uani 1 1 d D U . . .
H48A H 0.871203 0.434908 0.284193 0.163 Uiso 1 1 calc R U . . .
H48B H 0.997147 0.425333 0.366579 0.163 Uiso 1 1 calc R U . . .
H48C H 0.902653 0.407553 0.391220 0.163 Uiso 1 1 calc R U . . .
C49 C 0.529(2) 0.3688(10) 0.013(2) 0.111(2) Uani 1 1 d D U . . .
C50 C 0.486(3) 0.3537(11) -0.106(2) 0.114(4) Uani 1 1 d D U . . .
H50A H 0.411667 0.342105 -0.133053 0.171 Uiso 1 1 calc R U . . .
H50B H 0.534521 0.331260 -0.108087 0.171 Uiso 1 1 calc R U . . .
H50C H 0.484749 0.378103 -0.150116 0.171 Uiso 1 1 calc R U . . .
C51 C 0.482(3) 0.4139(8) 0.010(3) 0.114(4) Uani 1 1 d D U . . .
H51A H 0.487209 0.431305 -0.045151 0.172 Uiso 1 1 calc R U . . .
H51B H 0.523376 0.427619 0.080694 0.172 Uiso 1 1 calc R U . . .
H51C H 0.404626 0.411349 -0.006824 0.172 Uiso 1 1 calc R U . . .
C52 C 0.463(3) 0.3383(10) 0.056(3) 0.114(3) Uani 1 1 d D U . . .
H52A H 0.387909 0.334142 -0.001023 0.170 Uiso 1 1 calc R U . . .
H52B H 0.461914 0.352006 0.118564 0.170 Uiso 1 1 calc R U . . .
H52C H 0.500121 0.310415 0.078031 0.170 Uiso 1 1 calc R U . . .
C61 C 0.7561(17) 0.5336(7) 0.0968(19) 0.0672(18) Uani 1 1 d D U . . .
C62 C 0.704(2) 0.4991(8) 0.135(2) 0.071(3) Uani 1 1 d D U . . .
H62A H 0.754325 0.474580 0.163135 0.107 Uiso 1 1 calc R U . . .
H62B H 0.635081 0.489691 0.074040 0.107 Uiso 1 1 calc R U . . .
H62C H 0.690027 0.510867 0.191639 0.107 Uiso 1 1 calc R U . . .
C63 C 0.8786(18) 0.5268(9) 0.145(2) 0.071(3) Uani 1 1 d D U . . .
H63A H 0.909637 0.521225 0.222544 0.106 Uiso 1 1 calc R U . . .
H63B H 0.912674 0.552540 0.133697 0.106 Uiso 1 1 calc R U . . .
H63C H 0.892906 0.502077 0.110173 0.106 Uiso 1 1 calc R U . . .
C64 C 0.709(2) 0.5332(8) -0.0259(19) 0.070(3) Uani 1 1 d D U . . .
H64A H 0.718445 0.504479 -0.049226 0.106 Uiso 1 1 calc R U . . .
H64B H 0.747839 0.554370 -0.047041 0.106 Uiso 1 1 calc R U . . .
H64C H 0.630884 0.540360 -0.060007 0.106 Uiso 1 1 calc R U . . .
C65 C 0.409(2) 0.5862(7) -0.032(2) 0.0723(18) Uani 1 1 d D U . . .
C66 C 0.371(2) 0.5465(8) -0.101(2) 0.081(3) Uani 1 1 d D U . . .
H66A H 0.290422 0.544977 -0.135828 0.121 Uiso 1 1 calc R U . . .
H66B H 0.402115 0.520983 -0.056553 0.121 Uiso 1 1 calc R U . . .
H66C H 0.394190 0.547827 -0.157062 0.121 Uiso 1 1 calc R U . . .
C67 C 0.364(2) 0.6263(7) -0.104(2) 0.077(3) Uani 1 1 d D U . . .
H67A H 0.382266 0.624578 -0.163924 0.115 Uiso 1 1 calc R U . . .
H67B H 0.397853 0.652206 -0.061654 0.115 Uiso 1 1 calc R U . . .
H67C H 0.284650 0.627678 -0.133469 0.115 Uiso 1 1 calc R U . . .
C68 C 0.363(2) 0.5864(8) 0.047(2) 0.077(3) Uani 1 1 d D U . . .
H68A H 0.299540 0.567247 0.020611 0.116 Uiso 1 1 calc R U . . .
H68B H 0.340806 0.615705 0.053498 0.116 Uiso 1 1 calc R U . . .
H68C H 0.419551 0.576463 0.117561 0.116 Uiso 1 1 calc R U . . .
C69 C 0.7059(17) 0.6739(7) 0.1111(18) 0.0654(17) Uani 1 1 d D U . . .
C70 C 0.6726(19) 0.7195(7) 0.125(2) 0.068(3) Uani 1 1 d D U . . .
H70A H 0.709304 0.727091 0.201892 0.102 Uiso 1 1 calc R U . . .
H70B H 0.592939 0.720750 0.097213 0.102 Uiso 1 1 calc R U . . .
H70C H 0.694185 0.739903 0.085464 0.102 Uiso 1 1 calc R U . . .
C71 C 0.8312(16) 0.6696(8) 0.169(2) 0.067(3) Uani 1 1 d D U . . .
H71A H 0.862025 0.686367 0.131109 0.101 Uiso 1 1 calc R U . . .
H71B H 0.851242 0.639233 0.170831 0.101 Uiso 1 1 calc R U . . .
H71C H 0.860476 0.680255 0.243357 0.101 Uiso 1 1 calc R U . . .
C72 C 0.6618(18) 0.6636(8) -0.0097(17) 0.067(3) Uani 1 1 d D U . . .
H72A H 0.582838 0.657943 -0.042819 0.101 Uiso 1 1 calc R U . . .
H72B H 0.699485 0.638240 -0.017351 0.101 Uiso 1 1 calc R U . . .
H72C H 0.675007 0.688216 -0.045679 0.101 Uiso 1 1 calc R U . . .
C81 C 1.0013(19) 0.5839(10) 0.512(2) 0.097(2) Uani 1 1 d D U . . .
C82 C 0.953(2) 0.6086(11) 0.406(2) 0.097(3) Uani 1 1 d D U . . .
H82A H 0.910313 0.633147 0.410169 0.146 Uiso 1 1 calc R U . . .
H82B H 0.904372 0.589599 0.346995 0.146 Uiso 1 1 calc R U . . .
H82C H 1.011876 0.619045 0.392318 0.146 Uiso 1 1 calc R U . . .
C83 C 1.1273(18) 0.5910(11) 0.575(2) 0.098(3) Uani 1 1 d D U . . .
H83A H 1.163290 0.573145 0.543558 0.147 Uiso 1 1 calc R U . . .
H83B H 1.154134 0.583013 0.650696 0.147 Uiso 1 1 calc R U . . .
H83C H 1.143891 0.621365 0.570593 0.147 Uiso 1 1 calc R U . . .
C84 C 0.979(2) 0.5351(9) 0.496(2) 0.100(3) Uani 1 1 d D U . . .
H84A H 0.901122 0.529551 0.469446 0.150 Uiso 1 1 calc R U . . .
H84B H 1.021995 0.520269 0.564786 0.150 Uiso 1 1 calc R U . . .
H84C H 1.001229 0.524434 0.443186 0.150 Uiso 1 1 calc R U . . .
C85 C 0.8692(19) 0.7033(12) 0.568(2) 0.100(2) Uani 1 1 d D U . . .
C86 C 0.807(2) 0.7240(12) 0.621(2) 0.101(3) Uani 1 1 d D U . . .
H86A H 0.826527 0.754479 0.634778 0.152 Uiso 1 1 calc R U . . .
H86B H 0.826624 0.709487 0.690070 0.152 Uiso 1 1 calc R U . . .
H86C H 0.727908 0.721217 0.573937 0.152 Uiso 1 1 calc R U . . .
C87 C 0.862(2) 0.7305(12) 0.473(2) 0.103(3) Uani 1 1 d D U . . .
H87A H 0.825067 0.713900 0.405637 0.154 Uiso 1 1 calc R U . . .
H87B H 0.936536 0.737839 0.485713 0.154 Uiso 1 1 calc R U . . .
H87C H 0.821133 0.756919 0.466177 0.154 Uiso 1 1 calc R U . . .
C88 C 0.9920(19) 0.6953(13) 0.652(2) 0.102(3) Uani 1 1 d D U . . .
H88A H 1.033687 0.721967 0.663462 0.153 Uiso 1 1 calc R U . . .
H88B H 1.022769 0.672905 0.625364 0.153 Uiso 1 1 calc R U . . .
H88C H 0.996289 0.685978 0.720707 0.153 Uiso 1 1 calc R U . . .
C89 C 0.898(2) 0.5922(11) 0.780(3) 0.102(2) Uani 1 1 d D U . . .
C90 C 0.861(2) 0.6136(12) 0.850(3) 0.104(3) Uani 1 1 d D U . . .
H90A H 0.871980 0.644718 0.850202 0.156 Uiso 1 1 calc R U . . .
H90B H 0.902306 0.602592 0.924112 0.156 Uiso 1 1 calc R U . . .
H90C H 0.782398 0.607726 0.823668 0.156 Uiso 1 1 calc R U . . .
C91 C 1.0218(19) 0.5891(13) 0.826(3) 0.104(3) Uani 1 1 d D U . . .
H91A H 1.041099 0.591760 0.767344 0.156 Uiso 1 1 calc R U . . .
H91B H 1.047276 0.561321 0.861798 0.156 Uiso 1 1 calc R U . . .
H91C H 1.056842 0.612373 0.878004 0.156 Uiso 1 1 calc R U . . .
C92 C 0.843(2) 0.5487(11) 0.737(3) 0.107(3) Uani 1 1 d D U . . .
H92A H 0.763695 0.551958 0.704468 0.161 Uiso 1 1 calc R U . . .
H92B H 0.868733 0.527952 0.796038 0.161 Uiso 1 1 calc R U . . .
H92C H 0.862596 0.538343 0.681882 0.161 Uiso 1 1 calc R U . . .
C101 C 0.4444(19) 0.7131(8) 0.270(2) 0.0763(19) Uani 1 1 d D U . . .
C102 C 0.397(2) 0.7062(10) 0.148(2) 0.079(3) Uani 1 1 d D U . . .
H10D H 0.456546 0.701078 0.130537 0.118 Uiso 1 1 calc R U . . .
H10E H 0.355554 0.731800 0.109496 0.118 Uiso 1 1 calc R U . . .
H10F H 0.347601 0.681232 0.125814 0.118 Uiso 1 1 calc R U . . .
C103 C 0.536(2) 0.7469(9) 0.302(2) 0.079(3) Uani 1 1 d D U . . .
H10G H 0.566727 0.753025 0.379574 0.119 Uiso 1 1 calc R U . . .
H10H H 0.504988 0.773325 0.261124 0.119 Uiso 1 1 calc R U . . .
H10I H 0.593157 0.735808 0.287087 0.119 Uiso 1 1 calc R U . . .
C104 C 0.355(2) 0.7329(9) 0.292(2) 0.078(3) Uani 1 1 d D U . . .
H10J H 0.296691 0.711927 0.275067 0.117 Uiso 1 1 calc R U . . .
H10K H 0.325251 0.758582 0.247161 0.117 Uiso 1 1 calc R U . . .
H10L H 0.387465 0.741004 0.368356 0.117 Uiso 1 1 calc R U . . .
C105 C 0.4791(19) 0.6575(7) 0.567(2) 0.0763(19) Uani 1 1 d D U . . .
C106 C 0.588(2) 0.6329(8) 0.608(3) 0.080(3) Uani 1 1 d D U . . .
H10M H 0.576469 0.602735 0.620305 0.119 Uiso 1 1 calc R U . . .
H10N H 0.642711 0.645772 0.675420 0.119 Uiso 1 1 calc R U . . .
H10O H 0.613339 0.634480 0.553750 0.119 Uiso 1 1 calc R U . . .
C107 C 0.503(2) 0.7061(7) 0.582(3) 0.080(3) Uani 1 1 d D U . . .
H10P H 0.535702 0.715297 0.536690 0.120 Uiso 1 1 calc R U . . .
H10Q H 0.553736 0.712220 0.657550 0.120 Uiso 1 1 calc R U . . .
H10R H 0.434184 0.721823 0.560244 0.120 Uiso 1 1 calc R U . . .
C108 C 0.415(2) 0.6438(8) 0.624(3) 0.078(3) Uani 1 1 d D U . . .
H10S H 0.337019 0.648699 0.577012 0.117 Uiso 1 1 calc R U . . .
H10T H 0.439642 0.660547 0.690518 0.117 Uiso 1 1 calc R U . . .
H10U H 0.428123 0.613125 0.642107 0.117 Uiso 1 1 calc R U . . .
C109 C 0.199(2) 0.6158(7) 0.246(2) 0.0750(19) Uani 1 1 d D U . . .
C110 C 0.142(2) 0.6527(8) 0.268(2) 0.077(3) Uani 1 1 d D U . . .
H11D H 0.187101 0.662801 0.341596 0.116 Uiso 1 1 calc R U . . .
H11E H 0.070653 0.643184 0.258054 0.116 Uiso 1 1 calc R U . . .
H11F H 0.131956 0.676112 0.217053 0.116 Uiso 1 1 calc R U . . .
C111 C 0.224(2) 0.5794(8) 0.326(2) 0.076(3) Uani 1 1 d D U . . .
H11G H 0.264347 0.556669 0.311503 0.114 Uiso 1 1 calc R U . . .
H11H H 0.155792 0.567769 0.320187 0.114 Uiso 1 1 calc R U . . .
H11I H 0.269517 0.590429 0.399665 0.114 Uiso 1 1 calc R U . . .
C112 C 0.138(2) 0.5988(8) 0.131(2) 0.079(3) Uani 1 1 d D U . . .
H11J H 0.181775 0.604266 0.094330 0.119 Uiso 1 1 calc R U . . .
H11K H 0.067240 0.613476 0.092875 0.119 Uiso 1 1 calc R U . . .
H11L H 0.126153 0.567844 0.132845 0.119 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'
Na Na 0.1353 0.1239 '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 0.0230
0 -1 0 0.0374
-1 0 0 0.1073
1 0 -1 0.0380
-1 0 1 0.0561
-1 0 -2 0.1188
1 0 2 0.1005
-1 -2 -1 0.1099
-1 2 2 0.0771
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
Si1 U1 U2 68.74(15) . . ?
O1 U1 U2 29.2(5) . . ?
O1 U1 Si1 97.9(5) . . ?
O1 U1 O2 69.3(7) . . ?
O1 U1 O5 127.7(6) . . ?
O2 U1 U2 40.1(4) . . ?
O2 U1 Si1 28.7(5) . . ?
O5 U1 U2 98.8(5) . . ?
O5 U1 Si1 30.2(5) . . ?
O5 U1 O2 58.9(7) . . ?
O21 U1 U2 119.8(8) . . ?
O21 U1 Si1 115.1(7) . . ?
O21 U1 O1 109.6(9) . . ?
O21 U1 O2 121.9(9) . . ?
O21 U1 O5 103.2(9) . . ?
O41 U1 U2 121.8(7) . . ?
O41 U1 Si1 120.8(7) . . ?
O41 U1 O1 105.4(9) . . ?
O41 U1 O2 130.2(9) . . ?
O41 U1 O5 102.5(9) . . ?
O41 U1 O21 106.9(10) . . ?
Na1 U2 U1 156.10(14) . . ?
O1 U2 U1 31.7(5) . . ?
O1 U2 Na1 124.6(5) . . ?
O1 U2 O2 75.2(7) . . ?
O1 U2 O61 98.0(6) . . ?
O1 U2 O81 94.7(9) . . ?
O1 U2 O101 174.5(7) . . ?
O2 U2 U1 43.5(5) . . ?
O2 U2 Na1 160.1(5) . . ?
O61 U2 U1 121.2(4) . . ?
O61 U2 Na1 48.6(5) . . ?
O61 U2 O2 139.1(7) . . ?
O61 U2 O101 87.1(7) . . ?
O81 U2 U1 114.1(7) . . ?
O81 U2 Na1 51.4(7) . . ?
O81 U2 O2 131.3(9) . . ?
O81 U2 O61 89.0(7) . . ?
O81 U2 O101 87.5(8) . . ?
O101 U2 U1 143.0(5) . . ?
O101 U2 Na1 60.6(5) . . ?
O101 U2 O2 99.6(7) . . ?
O2 Si1 U1 49.6(8) . . ?
O2 Si1 O3 115.5(13) . . ?
O2 Si1 O5 99.1(11) . . ?
O3 Si1 U1 131.4(9) . . ?
O3 Si1 O5 113.2(13) . . ?
O4 Si1 U1 122.4(9) . . ?
O4 Si1 O2 119.2(13) . . ?
O4 Si1 O3 105.2(12) . . ?
O4 Si1 O5 104.1(12) . . ?
O5 Si1 U1 49.5(7) . . ?
O21 Si2 O22 105.9(15) . . ?
O23 Si2 O21 109.3(16) . . ?
O23 Si2 O22 105.6(16) . . ?
O24 Si2 O21 105.1(17) . . ?
O24 Si2 O22 92.1(16) . . ?
O24 Si2 O23 134.6(17) . . ?
O41 Si3 O42 107.8(14) . . ?
O41 Si3 O43 112.0(15) . . ?
O42 Si3 O43 101.0(14) . . ?
O44 Si3 O41 111.4(15) . . ?
O44 Si3 O42 116.3(16) . . ?
O44 Si3 O43 107.9(15) . . ?
O61 Si4 Na1 52.5(6) . . ?
O61 Si4 O62 114.9(9) . . ?
O61 Si4 O63 114.3(9) . . ?
O61 Si4 O64 103.7(9) . . ?
O62 Si4 Na1 121.0(7) . . ?
O62 Si4 O64 105.6(9) . . ?
O63 Si4 Na1 132.4(7) . . ?
O63 Si4 O62 106.1(10) . . ?
O63 Si4 O64 112.1(9) . . ?
O64 Si4 Na1 51.3(7) . . ?
O81 Si5 Na1 56.6(10) . . ?
O81 Si5 O82 113.6(14) . . ?
O81 Si5 O83 103.9(13) . . ?
O81 Si5 O84 117.4(12) . . ?
O82 Si5 Na1 123.8(9) . . ?
O82 Si5 O83 111.2(13) . . ?
O82 Si5 O84 104.3(12) . . ?
O83 Si5 Na1 47.5(7) . . ?
O84 Si5 Na1 130.2(10) . . ?
O84 Si5 O83 106.4(14) . . ?
O101 Si6 Na1 64.4(7) . . ?
O101 Si6 O102 105.0(10) . . ?
O101 Si6 O103 115.9(11) . . ?
O101 Si6 O104 113.0(11) . . ?
O102 Si6 Na1 41.0(6) . . ?
O103 Si6 Na1 124.2(8) . . ?
O103 Si6 O102 111.9(10) . . ?
O103 Si6 O104 105.6(10) . . ?
O104 Si6 Na1 126.2(8) . . ?
O104 Si6 O102 105.1(11) . . ?
Si4 Na1 U2 69.5(2) . . ?
Si4 Na1 Si6 106.0(3) . . ?
Si5 Na1 U2 69.5(3) . . ?
Si5 Na1 Si4 113.5(4) . . ?
Si5 Na1 Si6 103.8(4) . . ?
Si6 Na1 U2 67.6(2) . . ?
O61 Na1 U2 40.5(4) . . ?
O61 Na1 Si4 29.5(4) . . ?
O61 Na1 Si5 98.3(5) . . ?
O61 Na1 Si6 86.3(4) . . ?
O61 Na1 O81 72.3(7) . . ?
O64 Na1 U2 100.3(5) . . ?
O64 Na1 Si4 30.9(4) . . ?
O64 Na1 Si5 125.8(5) . . ?
O64 Na1 Si6 121.6(5) . . ?
O64 Na1 O61 60.3(6) . . ?
O64 Na1 O81 119.6(7) . . ?
O81 Na1 U2 39.8(5) . . ?
O81 Na1 Si4 95.0(6) . . ?
O81 Na1 Si5 29.7(5) . . ?
O81 Na1 Si6 87.8(5) . . ?
O83 Na1 U2 99.8(7) . . ?
O83 Na1 Si4 130.5(7) . . ?
O83 Na1 Si5 30.5(7) . . ?
O83 Na1 Si6 114.0(6) . . ?
O83 Na1 O61 126.1(9) . . ?
O83 Na1 O64 124.4(7) . . ?
O83 Na1 O81 60.1(8) . . ?
O102 Na1 U2 94.8(5) . . ?
O102 Na1 Si4 112.2(6) . . ?
O102 Na1 Si5 121.3(7) . . ?
O102 Na1 Si6 27.9(5) . . ?
O102 Na1 O61 103.8(6) . . ?
O102 Na1 O64 112.4(7) . . ?
O102 Na1 O81 113.6(7) . . ?
O102 Na1 O83 116.8(8) . . ?
U2 O1 U1 119.1(8) . . ?
U2 O2 U1 96.4(7) . . ?
Si1 O2 U1 101.7(10) . . ?
Si1 O2 U2 161.3(13) . . ?
C1 O3 Si1 135.9(18) . . ?
C5 O4 Si1 139.3(18) . . ?
Si1 O5 U1 100.2(9) . . ?
C9 O5 U1 127.3(15) . . ?
C9 O5 Si1 131.0(17) . . ?
Si2 O21 U1 174.4(16) . . ?
C21 O22 Si2 135(2) . . ?
C25 O23 Si2 139(2) . . ?
C29 O24 Si2 146(3) . . ?
Si3 O41 U1 166.9(17) . . ?
C41 O42 Si3 135(2) . . ?
C45 O43 Si3 136(2) . . ?
C49 O44 Si3 137(2) . . ?
U2 O61 Na1 91.0(6) . . ?
Si4 O61 U2 165.2(10) . . ?
Si4 O61 Na1 98.0(8) . . ?
C61 O62 Si4 135.1(14) . . ?
C65 O63 Si4 138.9(17) . . ?
Si4 O64 Na1 97.8(8) . . ?
C69 O64 Si4 127.4(14) . . ?
C69 O64 Na1 132.0(13) . . ?
U2 O81 Na1 88.9(7) . . ?
Si5 O81 U2 177.5(17) . . ?
Si5 O81 Na1 93.7(13) . . ?
C81 O82 Si5 132.5(17) . . ?
Si5 O83 Na1 102.0(11) . . ?
C85 O83 Si5 124.5(18) . . ?
C85 O83 Na1 132.5(19) . . ?
C89 O84 Si5 135(2) . . ?
Si6 O101 U2 166.1(12) . . ?
Si6 O102 Na1 111.1(9) . . ?
C101 O102 Si6 128.2(15) . . ?
C101 O102 Na1 120.1(14) . . ?
C105 O103 Si6 136.0(15) . . ?
C109 O104 Si6 132.5(17) . . ?
O3 C1 C2 111(3) . . ?
O3 C1 C3 110(3) . . ?
O3 C1 C4 100(3) . . ?
C3 C1 C2 111(2) . . ?
C4 C1 C2 112(2) . . ?
C4 C1 C3 113(2) . . ?
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 . . ?
O4 C5 C6 111(2) . . ?
O4 C5 C7 104(2) . . ?
O4 C5 C8 105(2) . . ?
C6 C5 C7 113(2) . . ?
C6 C5 C8 111(2) . . ?
C7 C5 C8 112(2) . . ?
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 . . ?
O5 C9 C10 108(2) . . ?
O5 C9 C11 103(2) . . ?
C11 C9 C10 111(2) . . ?
C12 C9 O5 108(2) . . ?
C12 C9 C10 112(2) . . ?
C12 C9 C11 115(2) . . ?
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 100(3) . . ?
O22 C21 C23 121(3) . . ?
O22 C21 C24 110(3) . . ?
C22 C21 C24 105(2) . . ?
C23 C21 C22 111(3) . . ?
C23 C21 C24 109(2) . . ?
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 89(3) . . ?
O23 C25 C27 104(3) . . ?
O23 C25 C28 110(3) . . ?
C26 C25 C28 112(2) . . ?
C27 C25 C26 123(2) . . ?
C27 C25 C28 115(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C30 104(3) . . ?
O24 C29 C31 98(3) . . ?
O24 C29 C32 116(3) . . ?
C31 C29 C30 110(2) . . ?
C32 C29 C30 113(2) . . ?
C32 C29 C31 114(2) . . ?
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 102(2) . . ?
O42 C41 C43 106(3) . . ?
O42 C41 C44 112(3) . . ?
C42 C41 C44 111(2) . . ?
C43 C41 C42 112(2) . . ?
C43 C41 C44 112(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C46 109(3) . . ?
O43 C45 C47 110(3) . . ?
O43 C45 C48 112(3) . . ?
C47 C45 C46 108(2) . . ?
C48 C45 C46 108(2) . . ?
C48 C45 C47 110(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C50 126(3) . . ?
O44 C49 C51 111(3) . . ?
O44 C49 C52 102(3) . . ?
C50 C49 C52 103.3(17) . . ?
C51 C49 C50 107.9(18) . . ?
C51 C49 C52 103.6(17) . . ?
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 105.8(18) . . ?
O62 C61 C63 109.7(19) . . ?
O62 C61 C64 111.8(19) . . ?
C62 C61 C64 112(2) . . ?
C63 C61 C62 111(2) . . ?
C63 C61 C64 107(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C66 106.9(19) . . ?
O63 C65 C67 109.9(19) . . ?
O63 C65 C68 114(2) . . ?
C66 C65 C67 109.1(18) . . ?
C66 C65 C68 109.5(18) . . ?
C68 C65 C67 107.6(18) . . ?
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 105.5(18) . . ?
O64 C69 C71 109.4(18) . . ?
O64 C69 C72 112.0(18) . . ?
C70 C69 C71 110.2(17) . . ?
C70 C69 C72 110.3(17) . . ?
C71 C69 C72 109.2(17) . . ?
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 . . ?
O82 C81 C82 113(3) . . ?
O82 C81 C83 104(2) . . ?
O82 C81 C84 108(2) . . ?
C82 C81 C83 110(2) . . ?
C82 C81 C84 113(2) . . ?
C84 C81 C83 108(2) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O83 C85 C86 113(2) . . ?
O83 C85 C87 100(2) . . ?
O83 C85 C88 111(3) . . ?
C86 C85 C87 112(2) . . ?
C86 C85 C88 111(2) . . ?
C87 C85 C88 110.1(19) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O84 C89 C90 105(3) . . ?
O84 C89 C91 106(3) . . ?
O84 C89 C92 105(2) . . ?
C90 C89 C91 115(2) . . ?
C90 C89 C92 113(2) . . ?
C91 C89 C92 111(2) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O102 C101 C102 108(2) . . ?
O102 C101 C103 110(2) . . ?
O102 C101 C104 116(2) . . ?
C102 C101 C103 106.7(19) . . ?
C104 C101 C102 108.7(19) . . ?
C104 C101 C103 106.8(18) . . ?
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 111(2) . . ?
O103 C105 C107 108(2) . . ?
O103 C105 C108 106(2) . . ?
C106 C105 C107 109.3(19) . . ?
C108 C105 C106 112(2) . . ?
C108 C105 C107 110.3(19) . . ?
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 108(2) . . ?
O104 C109 C111 108(2) . . ?
O104 C109 C112 103(2) . . ?
C110 C109 C111 112.2(18) . . ?
C110 C109 C112 113.7(19) . . ?
C112 C109 C111 110.6(18) . . ?
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 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U2 3.6659(10) . ?
U1 Si1 3.262(9) . ?
U1 O1 2.205(17) . ?
U1 O2 2.54(2) . ?
U1 O5 2.52(2) . ?
U1 O21 2.13(3) . ?
U1 O41 2.13(3) . ?
U2 Na1 3.421(9) . ?
U2 O1 2.046(17) . ?
U2 O2 2.377(19) . ?
U2 O61 2.220(17) . ?
U2 O81 2.19(2) . ?
U2 O101 2.226(17) . ?
Si1 O2 1.60(2) . ?
Si1 O3 1.64(3) . ?
Si1 O4 1.59(2) . ?
Si1 O5 1.67(2) . ?
Si2 O21 1.63(3) . ?
Si2 O22 1.65(3) . ?
Si2 O23 1.57(3) . ?
Si2 O24 1.45(3) . ?
Si3 O41 1.59(3) . ?
Si3 O42 1.61(2) . ?
Si3 O43 1.63(2) . ?
Si3 O44 1.57(2) . ?
Si4 Na1 3.203(12) . ?
Si4 O61 1.592(18) . ?
Si4 O62 1.616(17) . ?
Si4 O63 1.614(19) . ?
Si4 O64 1.659(17) . ?
Si5 Na1 3.195(13) . ?
Si5 O81 1.59(2) . ?
Si5 O82 1.60(2) . ?
Si5 O83 1.66(3) . ?
Si5 O84 1.61(2) . ?
Si6 Na1 3.356(11) . ?
Si6 O101 1.574(19) . ?
Si6 O102 1.68(2) . ?
Si6 O103 1.61(2) . ?
Si6 O104 1.66(2) . ?
Na1 O61 2.565(19) . ?
Na1 O64 2.52(2) . ?
Na1 O81 2.67(3) . ?
Na1 O83 2.41(2) . ?
Na1 O102 2.362(19) . ?
O3 C1 1.43(4) . ?
O4 C5 1.46(4) . ?
O5 C9 1.50(4) . ?
O22 C21 1.32(5) . ?
O23 C25 1.40(5) . ?
O24 C29 1.34(5) . ?
O42 C41 1.441(16) . ?
O43 C45 1.41(4) . ?
O44 C49 1.447(16) . ?
O62 C61 1.40(3) . ?
O63 C65 1.44(3) . ?
O64 C69 1.44(3) . ?
O82 C81 1.40(4) . ?
O83 C85 1.47(4) . ?
O84 C89 1.46(4) . ?
O102 C101 1.40(3) . ?
O103 C105 1.39(4) . ?
O104 C109 1.44(3) . ?
C1 C2 1.56(3) . ?
C1 C3 1.53(3) . ?
C1 C4 1.50(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.53(3) . ?
C5 C7 1.55(3) . ?
C5 C8 1.56(3) . ?
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 1.56(3) . ?
C9 C11 1.55(3) . ?
C9 C12 1.50(3) . ?
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 1.54(3) . ?
C21 C23 1.51(3) . ?
C21 C24 1.58(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 1.53(3) . ?
C25 C27 1.49(3) . ?
C25 C28 1.56(3) . ?
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 1.53(3) . ?
C29 C31 1.52(3) . ?
C29 C32 1.49(3) . ?
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 1.51(3) . ?
C41 C43 1.51(3) . ?
C41 C44 1.52(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.55(3) . ?
C45 C47 1.52(3) . ?
C45 C48 1.51(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.55(3) . ?
C49 C51 1.54(3) . ?
C49 C52 1.62(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C62 1.52(2) . ?
C61 C63 1.51(2) . ?
C61 C64 1.53(3) . ?
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 1.51(3) . ?
C65 C67 1.54(3) . ?
C65 C68 1.52(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.53(2) . ?
C69 C71 1.54(2) . ?
C69 C72 1.54(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 C82 1.52(3) . ?
C81 C83 1.55(3) . ?
C81 C84 1.54(3) . ?
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 C86 1.53(3) . ?
C85 C87 1.55(3) . ?
C85 C88 1.57(3) . ?
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 C90 1.48(3) . ?
C89 C91 1.51(3) . ?
C89 C92 1.53(3) . ?
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 . ?
C101 C102 1.54(3) . ?
C101 C103 1.54(3) . ?
C101 C104 1.53(3) . ?
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 1.54(3) . ?
C105 C107 1.54(3) . ?
C105 C108 1.51(3) . ?
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 1.50(3) . ?
C109 C111 1.52(3) . ?
C109 C112 1.52(3) . ?
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 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 Si1 O2 U2 166(5) . . . . ?
U1 Si1 O3 C1 -17(3) . . . . ?
U1 Si1 O4 C5 130(3) . . . . ?
U1 Si1 O5 C9 167(3) . . . . ?
U1 O5 C9 C10 -170.5(17) . . . . ?
U1 O5 C9 C11 72(2) . . . . ?
U1 O5 C9 C12 -49(3) . . . . ?
Si1 O3 C1 C2 -41(3) . . . . ?
Si1 O3 C1 C3 -163(2) . . . . ?
Si1 O3 C1 C4 78(3) . . . . ?
Si1 O4 C5 C6 -56(4) . . . . ?
Si1 O4 C5 C7 66(3) . . . . ?
Si1 O4 C5 C8 -176(2) . . . . ?
Si1 O5 C9 C10 26(3) . . . . ?
Si1 O5 C9 C11 -91(3) . . . . ?
Si1 O5 C9 C12 147(2) . . . . ?
Si2 O22 C21 C22 152(3) . . . . ?
Si2 O22 C21 C23 -86(4) . . . . ?
Si2 O22 C21 C24 42(4) . . . . ?
Si2 O23 C25 C26 -137(3) . . . . ?
Si2 O23 C25 C27 99(4) . . . . ?
Si2 O23 C25 C28 -24(4) . . . . ?
Si2 O24 C29 C30 -51(5) . . . . ?
Si2 O24 C29 C31 -165(4) . . . . ?
Si2 O24 C29 C32 73(5) . . . . ?
Si3 O42 C41 C42 -127(3) . . . . ?
Si3 O42 C41 C43 115(3) . . . . ?
Si3 O42 C41 C44 -9(4) . . . . ?
Si3 O43 C45 C46 167(3) . . . . ?
Si3 O43 C45 C47 -76(4) . . . . ?
Si3 O43 C45 C48 46(4) . . . . ?
Si3 O44 C49 C50 -139(3) . . . . ?
Si3 O44 C49 C51 87(4) . . . . ?
Si3 O44 C49 C52 -23(4) . . . . ?
Si4 O62 C61 C62 -44(3) . . . . ?
Si4 O62 C61 C63 -163.4(19) . . . . ?
Si4 O62 C61 C64 78(3) . . . . ?
Si4 O63 C65 C66 -135(2) . . . . ?
Si4 O63 C65 C67 107(2) . . . . ?
Si4 O63 C65 C68 -14(3) . . . . ?
Si4 O64 C69 C70 157.0(15) . . . . ?
Si4 O64 C69 C71 -84(2) . . . . ?
Si4 O64 C69 C72 37(2) . . . . ?
Si5 O82 C81 C82 38(4) . . . . ?
Si5 O82 C81 C83 158(2) . . . . ?
Si5 O82 C81 C84 -87(3) . . . . ?
Si5 O83 C85 C86 -90(3) . . . . ?
Si5 O83 C85 C87 150.8(18) . . . . ?
Si5 O83 C85 C88 35(3) . . . . ?
Si5 O84 C89 C90 -164.8(19) . . . . ?
Si5 O84 C89 C91 73(3) . . . . ?
Si5 O84 C89 C92 -45(3) . . . . ?
Si6 O102 C101 C102 -93(2) . . . . ?
Si6 O102 C101 C103 150.8(18) . . . . ?
Si6 O102 C101 C104 29(3) . . . . ?
Si6 O103 C105 C106 -25(3) . . . . ?
Si6 O103 C105 C107 95(2) . . . . ?
Si6 O103 C105 C108 -147(2) . . . . ?
Si6 O104 C109 C110 89(2) . . . . ?
Si6 O104 C109 C111 -33(3) . . . . ?
Si6 O104 C109 C112 -150.0(18) . . . . ?
Na1 Si4 O61 U2 -127(4) . . . . ?
Na1 Si4 O62 C61 141.3(19) . . . . ?
Na1 Si4 O63 C65 -26(3) . . . . ?
Na1 Si4 O64 C69 163(2) . . . . ?
Na1 Si5 O82 C81 -21(3) . . . . ?
Na1 Si5 O83 C85 170(2) . . . . ?
Na1 Si5 O84 C89 142(2) . . . . ?
Na1 Si6 O101 U2 -24(5) . . . . ?
Na1 Si6 O102 C101 170(3) . . . . ?
Na1 Si6 O103 C105 -23(3) . . . . ?
Na1 Si6 O104 C109 163.4(16) . . . . ?
Na1 O64 C69 C70 -46(2) . . . . ?
Na1 O64 C69 C71 72(2) . . . . ?
Na1 O64 C69 C72 -166.2(13) . . . . ?
Na1 O83 C85 C86 76(3) . . . . ?
Na1 O83 C85 C87 -43(3) . . . . ?
Na1 O83 C85 C88 -158.9(17) . . . . ?
Na1 O102 C101 C102 77(2) . . . . ?
Na1 O102 C101 C103 -39(2) . . . . ?
Na1 O102 C101 C104 -161.3(16) . . . . ?
O2 Si1 O3 C1 40(3) . . . . ?
O2 Si1 O4 C5 71(3) . . . . ?
O2 Si1 O5 U1 2.5(13) . . . . ?
O2 Si1 O5 C9 169(3) . . . . ?
O3 Si1 O2 U1 -123.8(12) . . . . ?
O3 Si1 O2 U2 42(5) . . . . ?
O3 Si1 O4 C5 -60(3) . . . . ?
O3 Si1 O5 U1 125.4(11) . . . . ?
O3 Si1 O5 C9 -68(3) . . . . ?
O4 Si1 O2 U1 109.4(12) . . . . ?
O4 Si1 O2 U2 -85(5) . . . . ?
O4 Si1 O3 C1 174(2) . . . . ?
O4 Si1 O5 U1 -120.8(11) . . . . ?
O4 Si1 O5 C9 46(3) . . . . ?
O5 Si1 O2 U1 -2.5(13) . . . . ?
O5 Si1 O2 U2 163(4) . . . . ?
O5 Si1 O3 C1 -73(3) . . . . ?
O5 Si1 O4 C5 -180(3) . . . . ?
O21 Si2 O22 C21 146(3) . . . . ?
O21 Si2 O23 C25 79(4) . . . . ?
O21 Si2 O24 C29 -127(5) . . . . ?
O22 Si2 O23 C25 -167(3) . . . . ?
O22 Si2 O24 C29 126(5) . . . . ?
O23 Si2 O22 C21 30(4) . . . . ?
O23 Si2 O24 C29 12(6) . . . . ?
O24 Si2 O22 C21 -108(4) . . . . ?
O24 Si2 O23 C25 -58(5) . . . . ?
O41 Si3 O42 C41 -174(3) . . . . ?
O41 Si3 O43 C45 -55(4) . . . . ?
O41 Si3 O44 C49 -69(3) . . . . ?
O42 Si3 O41 U1 57(8) . . . . ?
O42 Si3 O43 C45 -169(3) . . . . ?
O42 Si3 O44 C49 55(4) . . . . ?
O43 Si3 O41 U1 -53(8) . . . . ?
O43 Si3 O42 C41 -56(3) . . . . ?
O43 Si3 O44 C49 168(3) . . . . ?
O44 Si3 O41 U1 -174(7) . . . . ?
O44 Si3 O42 C41 60(3) . . . . ?
O44 Si3 O43 C45 68(4) . . . . ?
O61 Si4 O62 C61 82(2) . . . . ?
O61 Si4 O63 C65 35(3) . . . . ?
O61 Si4 O64 Na1 3.7(9) . . . . ?
O61 Si4 O64 C69 166.6(16) . . . . ?
O62 Si4 O61 U2 -16(4) . . . . ?
O62 Si4 O61 Na1 111.1(9) . . . . ?
O62 Si4 O63 C65 162(2) . . . . ?
O62 Si4 O64 Na1 -117.5(8) . . . . ?
O62 Si4 O64 C69 45.4(19) . . . . ?
O63 Si4 O61 U2 107(4) . . . . ?
O63 Si4 O61 Na1 -125.9(9) . . . . ?
O63 Si4 O62 C61 -46(2) . . . . ?
O63 Si4 O64 Na1 127.4(9) . . . . ?
O63 Si4 O64 C69 -69.7(19) . . . . ?
O64 Si4 O61 U2 -131(4) . . . . ?
O64 Si4 O61 Na1 -3.6(9) . . . . ?
O64 Si4 O62 C61 -165(2) . . . . ?
O64 Si4 O63 C65 -83(2) . . . . ?
O81 Si5 O82 C81 43(3) . . . . ?
O81 Si5 O83 Na1 -5.6(13) . . . . ?
O81 Si5 O83 C85 164(2) . . . . ?
O81 Si5 O84 C89 74(3) . . . . ?
O82 Si5 O81 Na1 -116.0(13) . . . . ?
O82 Si5 O83 Na1 116.9(11) . . . . ?
O82 Si5 O83 C85 -73(2) . . . . ?
O82 Si5 O84 C89 -53(3) . . . . ?
O83 Si5 O81 Na1 4.9(12) . . . . ?
O83 Si5 O82 C81 -73(3) . . . . ?
O83 Si5 O84 C89 -170(2) . . . . ?
O84 Si5 O81 Na1 122.0(14) . . . . ?
O84 Si5 O82 C81 172(3) . . . . ?
O84 Si5 O83 Na1 -130.1(10) . . . . ?
O84 Si5 O83 C85 40(2) . . . . ?
O101 Si6 O102 Na1 -8.9(14) . . . . ?
O101 Si6 O102 C101 162(2) . . . . ?
O101 Si6 O103 C105 52(3) . . . . ?
O101 Si6 O104 C109 89(2) . . . . ?
O102 Si6 O101 U2 -17(6) . . . . ?
O102 Si6 O103 C105 -68(3) . . . . ?
O102 Si6 O104 C109 -156.9(19) . . . . ?
O103 Si6 O101 U2 -141(5) . . . . ?
O103 Si6 O102 Na1 117.5(11) . . . . ?
O103 Si6 O102 C101 -72(2) . . . . ?
O103 Si6 O104 C109 -39(2) . . . . ?
O104 Si6 O101 U2 97(5) . . . . ?
O104 Si6 O102 Na1 -128.4(10) . . . . ?
O104 Si6 O102 C101 42(2) . . . . ?
O104 Si6 O103 C105 178(2) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.070 0.257 0.069 202 52 '1.25 ether'
2 -0.070 0.757 -0.069 202 52 '1.25 ether'
3 0.028 0.032 0.000 7 1 ' '
4 0.081 0.702 0.435 16 1 ' '
5 0.265 0.331 0.641 47 3 ' '
6 0.315 0.966 0.344 15 4 ' '
7 0.735 0.831 0.359 47 3 ' '
8 0.684 0.466 0.656 15 4 ' '
9 0.919 0.202 0.565 16 1 ' '
10 0.972 0.532 0.000 7 1 ' '
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.552(2) 60767 46441 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.448(2) 0 46441 nmt -1.0024 0.0095 -0.0058 0.0171 0.9992 -0.0697 0.0058
-0.0154 -0.9971
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
0.0091 0.9994 -0.0154 -0.0153 0.0180 0.0435
-0.0091 -0.9994 0.0154 0.0153 -0.0180 -0.0435
-1.0029 0.0168 0.0057 0.1193 0.0017 0.0414
0.9970 -0.0865 -1.0033 -0.0758 -0.1031 0.0160
-0.9970 0.0865 1.0033 0.0758 0.1031 -0.0160
-1.0147 -0.1227 -1.9895 0.2065 -0.2011 0.1561
1.0147 0.1227 1.9895 -0.2065 0.2011 -0.1561
-1.0269 -2.0518 -0.9611 0.1935 -0.1357 0.0117
-0.9729 2.1550 1.9701 0.0016 0.2405 0.0138
