#------------------------------------------------------------------------------
#$Date: 2024-12-04 03:49:46 +0100 (Wed, 04 Dec 2024) $
#$Revision: 296212 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023324.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023324
loop_
_publ_author_name
'Hwang, In-Chul'
_publ_section_title
;
Crystal structure of p-xylene@silicalite-1
;
_journal_coeditor_code TX2091
_journal_issue 1
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024011642
_journal_volume 81
_journal_year 2025
_chemical_absolute_configuration syn
_chemical_formula_iupac 'Si24 O48, 2C8 H10'
_chemical_formula_moiety '2(C8 H10), O48 Si24'
_chemical_formula_sum 'C16 H20 O48 Si24'
_chemical_formula_weight 1654.48
_chemical_name_common
;
p-Xylene@silicalite-1
;
_chemical_name_systematic
;
p-Xylene@silicalite-1
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 19
_space_group_name_Hall 'P 2ac 2ab'
_space_group_name_H-M_alt 'P 21 21 21'
_atom_sites_solution_hydrogens geom
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 20.128(4)
_cell_length_b 19.816(4)
_cell_length_c 13.429(3)
_cell_measurement_reflns_used 88940
_cell_measurement_temperature 243.15
_cell_measurement_theta_max 29.531
_cell_measurement_theta_min 1.420
_cell_volume 5356.2(19)
_computing_cell_refinement
;
HKL3000 (Otwinowski & Minor, 1997)
;
_computing_data_collection 'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction
;
HKL3000 (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
Olex2 1.5-alpha (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5-alpha (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/4 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 243.15
_diffrn_detector_area_resol_mean 4096
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type 'ADSC Quantum 210 CCD area detector'
_diffrn_measurement_method \w-scan
_diffrn_radiation_type synchrotron
_diffrn_radiation_wavelength 0.700
_diffrn_reflns_av_R_equivalents 0.0311
_diffrn_reflns_av_unetI/netI 0.0292
_diffrn_reflns_limit_h_max 28
_diffrn_reflns_limit_h_min -28
_diffrn_reflns_limit_k_max 27
_diffrn_reflns_limit_k_min -27
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 48262
_diffrn_reflns_theta_full 24.835
_diffrn_reflns_theta_max 29.531
_diffrn_reflns_theta_min 1.420
_diffrn_source 'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu 0.648
_exptl_absorpt_correction_T_max 0.995
_exptl_absorpt_correction_T_min 0.987
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details
;
(Scalepack; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 2.052
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description stick
_exptl_crystal_F_000 3344
_exptl_crystal_size_max 0.02
_exptl_crystal_size_mid 0.015
_exptl_crystal_size_min 0.008
_refine_diff_density_max 0.596
_refine_diff_density_min -0.495
_refine_ls_abs_structure_details
;
Refined as a perfect inversion twin
;
_refine_ls_abs_structure_Flack 0.5
_refine_ls_extinction_coef 0.0027(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.041
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 798
_refine_ls_number_reflns 15347
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.041
_refine_ls_R_factor_all 0.0305
_refine_ls_R_factor_gt 0.0277
_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/[\s^2^(Fo^2^)+(0.0548P)^2^+0.4670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0775
_refine_ls_wR_factor_ref 0.0789
_reflns_number_gt 14416
_reflns_number_total 15347
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file tx2091.cif
_cod_data_source_block I
_cod_database_code 2023324
_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_min 0.987
_shelx_estimated_absorpt_t_max 0.995
_shelx_hkl_file
;
-3 0 0 1.09 0.68
3 0 0 0.70 1.22
-4 0 0 829.33 19.32
4 0 0 887.86 30.98
-5 0 0 0.08 0.99
5 0 0 1.67 1.69
-6 0 0 4205.62 134.17
6 0 0 3692.94 114.90
-7 0 0 0.47 1.74
7 0 0 -0.42 2.00
-9 0 0 -1.30 2.14
9 0 0 0.26 1.09
-11 0 0 0.21 2.14
11 0 0 0.29 1.30
-12 0 0 37.78 2.42
12 0 0 38.35 2.29
-13 0 0 -0.36 2.71
13 0 0 -0.65 1.51
-14 0 0 608.61 15.88
14 0 0 612.64 16.59
-15 0 0 -1.87 1.61
15 0 0 0.18 2.53
-16 0 0 9999.00 224.11
16 0 0 9940.18 310.53
-17 0 0 1.22 1.98
17 0 0 0.29 2.89
-18 0 0 1925.23 65.51
18 0 0 1834.60 64.81
-19 0 0 0.34 3.07
19 0 0 1.12 1.82
-20 0 0 3189.45 102.75
20 0 0 3168.02 74.23
-21 0 0 -1.59 3.98
21 0 0 -2.47 1.98
-22 0 0 79.31 4.32
22 0 0 74.08 5.81
-23 0 0 1.48 2.06
23 0 0 -2.94 3.85
-24 0 0 -4.63 4.01
24 0 0 1.51 3.98
-25 0 0 1.12 4.48
25 0 0 2.08 2.79
-26 0 0 4848.65 158.44
26 0 0 5046.30 113.84
-27 0 0 -0.60 3.23
27 0 0 2.03 3.59
-28 0 0 72.83 5.73
28 0 0 68.09 8.54
-28 -1 0 8.38 3.96
27 1 0 14.82 3.88
-27 -1 0 13.25 4.27
26 1 0 180.99 9.50
-26 -1 0 177.79 8.83
25 1 0 61.63 4.19
-25 -1 0 63.27 4.14
24 1 0 168.88 6.54
-24 -1 0 170.08 9.53
23 1 0 10.21 2.42
-23 -1 0 10.70 4.27
22 1 0 23.36 2.89
-22 -1 0 18.25 3.12
21 1 0 2.47 1.87
-21 -1 0 2.00 2.71
20 1 0 32.42 2.86
-20 -1 0 38.69 4.61
19 1 0 0.36 2.42
-19 -1 0 -0.49 3.36
18 1 0 78.97 4.22
-18 -1 0 80.93 4.04
17 1 0 45.70 2.92
16 1 0 695.23 18.07
-16 -1 0 707.16 24.32
15 1 0 30.96 3.25
-15 -1 0 31.06 2.34
14 1 0 344.17 13.70
-14 -1 0 350.00 15.18
13 1 0 8.70 1.82
-13 -1 0 7.21 1.93
12 1 0 162.22 5.16
11 1 0 1.15 2.27
-11 -1 0 1.98 1.35
10 1 0 11.98 1.46
-10 -1 0 11.61 2.19
9 1 0 0.76 1.64
-9 -1 0 -0.21 1.33
8 1 0 77.88 4.50
-8 -1 0 71.42 2.66
7 1 0 10.70 1.51
-7 -1 0 8.28 1.54
6 1 0 642.90 21.90
-6 -1 0 607.44 15.28
5 1 0 5.00 1.72
-5 -1 0 4.82 1.25
4 1 0 87.88 4.66
-4 -1 0 89.28 4.22
3 1 0 1.22 0.86
-3 -1 0 -0.70 0.94
2 1 0 9.01 0.91
-2 -1 0 8.93 0.99
-1 1 0 0.68 0.60
-2 1 0 8.88 0.76
2 -1 0 9.30 1.17
-3 1 0 0.29 0.91
3 -1 0 0.83 1.33
-4 1 0 95.30 4.06
4 -1 0 88.19 4.22
-5 1 0 3.25 1.28
5 -1 0 3.57 1.28
-6 1 0 656.59 25.05
6 -1 0 654.02 21.72
-7 1 0 9.74 2.14
7 -1 0 7.86 1.48
-8 1 0 71.37 3.98
8 -1 0 73.09 3.02
-9 1 0 0.18 2.08
9 -1 0 0.44 1.20
-10 1 0 12.37 1.80
10 -1 0 13.02 1.48
-11 1 0 -0.49 1.61
11 -1 0 4.06 2.37
-12 1 0 157.01 6.14
12 -1 0 166.64 6.56
-13 1 0 8.46 2.16
13 -1 0 7.71 2.00
-14 1 0 352.21 16.35
14 -1 0 345.63 10.42
-15 1 0 29.24 2.66
15 -1 0 27.68 3.07
-16 1 0 702.97 18.77
16 -1 0 686.46 26.12
-17 1 0 44.84 3.20
17 -1 0 46.50 3.12
-18 1 0 83.40 3.75
-19 1 0 3.20 2.53
19 -1 0 2.34 2.47
-20 1 0 34.79 3.15
20 -1 0 37.13 2.66
-21 1 0 5.18 2.32
21 -1 0 3.80 2.58
-22 1 0 21.72 2.81
-23 1 0 13.62 3.15
23 -1 0 13.02 4.19
-24 1 0 179.95 10.55
24 -1 0 177.45 7.66
-25 1 0 73.06 4.71
25 -1 0 63.95 6.22
-26 1 0 185.55 11.43
26 -1 0 186.27 8.23
27 -1 0 15.52 3.85
-28 1 0 8.57 3.38
28 -1 0 7.42 3.83
28 2 0 84.54 4.90
-28 -2 0 81.34 6.01
27 2 0 26.53 4.35
-27 -2 0 24.68 5.78
26 2 0 60.49 6.04
-26 -2 0 66.40 4.76
25 2 0 2.60 3.33
-25 -2 0 1.48 5.16
24 2 0 54.65 5.94
-24 -2 0 62.31 4.06
23 2 0 2.32 2.86
-23 -2 0 -0.52 2.92
22 2 0 50.98 3.67
-22 -2 0 51.32 5.29
21 2 0 -0.36 2.53
-21 -2 0 2.71 2.50
20 2 0 218.40 7.29
-20 -2 0 214.55 11.43
19 2 0 1.48 2.27
-19 -2 0 1.93 2.03
18 2 0 328.94 10.00
-18 -2 0 327.63 12.68
17 2 0 29.94 3.80
-17 -2 0 24.81 2.63
16 2 0 473.05 12.63
-16 -2 0 505.03 20.23
15 2 0 59.16 4.40
-15 -2 0 60.95 3.05
14 2 0 1.22 1.90
-14 -2 0 2.24 2.58
13 2 0 2.55 1.77
-13 -2 0 5.78 1.93
12 2 0 435.74 12.13
11 2 0 60.51 2.94
-11 -2 0 65.62 2.73
10 2 0 1441.48 35.23
-10 -2 0 1456.76 48.40
9 2 0 2.42 1.61
8 2 0 1139.99 39.99
-8 -2 0 1132.20 40.07
7 2 0 10.26 1.69
-7 -2 0 9.43 1.64
6 2 0 31.43 1.82
-6 -2 0 28.80 1.82
5 2 0 53.56 2.97
-5 -2 0 54.24 3.23
4 2 0 792.67 27.11
-4 -2 0 848.36 20.08
3 2 0 23.20 1.82
-3 -2 0 23.54 1.28
-2 -2 0 123.37 5.05
0 2 0 1380.47 44.45
0 -2 0 2032.66 64.99
-1 2 0 23.36 1.07
1 -2 0 23.23 1.61
-2 2 0 115.92 4.14
2 -2 0 118.16 3.23
-3 2 0 23.41 1.59
3 -2 0 24.14 1.80
-4 2 0 817.87 27.34
4 -2 0 886.38 20.31
-5 2 0 64.03 3.07
5 -2 0 62.46 3.18
-6 2 0 26.04 1.72
6 -2 0 27.11 1.74
-7 2 0 7.03 1.48
7 -2 0 8.77 2.08
-8 2 0 1158.21 29.03
8 -2 0 1150.56 26.77
-9 2 0 2.53 1.51
9 -2 0 3.41 2.14
-10 2 0 1451.37 33.69
10 -2 0 1457.78 35.44
-11 2 0 59.26 3.83
11 -2 0 62.65 3.15
12 -2 0 426.52 11.82
-13 2 0 2.50 2.45
13 -2 0 3.78 1.56
-14 2 0 2.08 1.87
14 -2 0 0.44 2.60
-15 2 0 61.84 3.93
15 -2 0 62.96 4.04
-16 2 0 492.24 14.40
16 -2 0 476.05 14.74
-17 2 0 28.62 2.40
17 -2 0 22.31 2.68
18 -2 0 327.92 10.10
-19 2 0 -0.65 2.47
19 -2 0 -4.04 3.07
-20 2 0 214.11 7.63
20 -2 0 211.97 7.19
-21 2 0 2.29 2.00
-22 2 0 50.33 3.46
22 -2 0 51.09 3.67
-23 2 0 3.36 2.40
23 -2 0 0.99 2.73
-24 2 0 48.90 5.26
24 -2 0 56.48 3.54
25 -2 0 -1.22 2.63
-26 2 0 56.37 4.63
26 -2 0 57.60 4.82
-27 2 0 23.56 3.65
27 -2 0 17.52 3.20
-28 2 0 89.73 4.45
28 -2 0 76.00 6.48
28 3 0 55.56 4.56
-28 -3 0 65.67 6.64
27 3 0 21.72 4.06
-27 -3 0 26.77 4.01
26 3 0 621.39 15.88
-26 -3 0 605.22 21.98
25 3 0 72.02 4.27
24 3 0 45.62 4.40
-24 -3 0 31.35 5.05
23 3 0 2.81 4.06
-23 -3 0 -0.18 2.47
22 3 0 347.63 14.58
-22 -3 0 348.96 13.62
21 3 0 7.63 2.81
-21 -3 0 5.47 2.66
20 3 0 34.94 2.94
-20 -3 0 28.49 3.96
19 3 0 13.62 3.46
-19 -3 0 11.64 2.32
18 3 0 9.11 2.00
-18 -3 0 11.53 3.49
17 3 0 145.37 7.03
-17 -3 0 148.99 8.10
16 3 0 4.35 2.11
-16 -3 0 2.40 2.21
15 3 0 12.08 3.10
-15 -3 0 8.90 1.82
14 3 0 2073.62 49.60
13 3 0 6.56 2.00
-13 -3 0 4.92 2.53
12 3 0 3552.96 83.87
-12 -3 0 3461.51 77.98
11 3 0 66.08 2.60
-11 -3 0 69.76 2.86
10 3 0 766.71 27.55
-10 -3 0 752.21 27.65
9 3 0 20.31 2.03
-9 -3 0 21.43 2.00
8 3 0 314.43 12.37
-8 -3 0 332.71 12.68
7 3 0 14.35 1.61
-7 -3 0 15.47 1.35
6 3 0 1081.11 35.72
-6 -3 0 1064.16 36.37
5 3 0 32.60 1.90
-5 -3 0 30.85 2.14
4 3 0 2025.32 66.73
-4 -3 0 2149.11 68.95
-3 -3 0 6.41 1.69
2 3 0 232.47 9.56
-2 -3 0 245.54 9.79
0 3 0 -0.21 0.96
0 -3 0 0.44 1.28
-1 3 0 10.10 1.04
1 -3 0 10.86 1.25
-2 3 0 232.86 5.99
2 -3 0 226.35 9.40
-3 3 0 5.21 1.20
3 -3 0 4.40 1.09
-4 3 0 2296.58 72.02
4 -3 0 2046.07 64.78
-5 3 0 31.35 1.77
5 -3 0 31.87 2.47
-6 3 0 1073.95 26.14
6 -3 0 1149.26 37.65
-7 3 0 15.21 1.90
7 -3 0 16.56 1.74
-8 3 0 336.46 14.24
8 -3 0 329.27 9.48
-9 3 0 19.11 1.59
9 -3 0 23.82 2.86
-10 3 0 848.60 29.76
10 -3 0 824.23 29.50
-11 3 0 64.08 2.89
11 -3 0 69.49 2.92
-12 3 0 3481.74 109.41
12 -3 0 3404.96 107.46
-13 3 0 4.04 1.95
13 -3 0 6.74 1.87
-14 3 0 2204.77 72.15
14 -3 0 2124.08 72.72
-15 3 0 10.83 1.95
15 -3 0 9.19 2.14
-16 3 0 1.48 1.95
16 -3 0 2.21 2.73
-17 3 0 137.04 6.93
17 -3 0 144.95 5.03
-18 3 0 9.76 2.58
18 -3 0 11.35 2.42
-19 3 0 10.39 2.50
19 -3 0 14.03 2.97
-20 3 0 33.12 3.23
20 -3 0 31.01 2.94
-21 3 0 3.65 2.58
21 -3 0 9.40 2.58
-22 3 0 333.73 9.79
22 -3 0 342.16 14.42
-23 3 0 -0.42 4.43
23 -3 0 0.23 2.29
-24 3 0 45.20 4.30
24 -3 0 44.50 4.48
-25 3 0 72.67 6.98
25 -3 0 72.20 4.43
-26 3 0 617.36 23.28
26 -3 0 627.69 24.42
-27 3 0 19.55 5.62
27 -3 0 22.78 3.88
-28 3 0 60.72 4.90
28 -3 0 46.89 7.21
28 4 0 -0.05 3.31
27 4 0 2.81 5.26
-27 -4 0 -3.88 2.92
26 4 0 149.38 8.54
-26 -4 0 154.48 7.26
25 4 0 11.74 5.05
-25 -4 0 10.36 2.84
24 4 0 2.58 2.97
-24 -4 0 0.23 4.53
23 4 0 2.21 2.32
-23 -4 0 -3.05 2.86
22 4 0 9.92 3.91
-22 -4 0 6.22 2.29
21 4 0 2.00 2.76
-21 -4 0 1.95 3.25
20 4 0 20.08 3.31
-20 -4 0 18.04 3.98
19 4 0 0.13 3.15
-19 -4 0 -0.81 2.00
18 4 0 18.02 2.68
17 4 0 16.27 2.84
-17 -4 0 21.43 3.80
16 4 0 449.05 18.28
-16 -4 0 484.48 19.06
15 4 0 44.97 3.41
-15 -4 0 47.23 2.53
14 4 0 10.28 2.11
-14 -4 0 9.06 2.00
13 4 0 -0.03 2.29
-13 -4 0 -0.57 1.51
12 4 0 3.72 1.61
-12 -4 0 7.21 1.93
11 4 0 51.48 4.24
-11 -4 0 49.32 2.45
10 4 0 763.77 28.12
9 4 0 5.68 2.34
-9 -4 0 3.75 1.38
8 4 0 0.62 1.20
-8 -4 0 -0.21 1.25
7 4 0 14.82 1.48
6 4 0 5.44 1.28
-6 -4 0 2.94 1.98
5 4 0 6.80 1.61
-5 -4 0 9.84 1.59
4 4 0 1.15 2.00
-4 -4 0 3.28 1.95
3 4 0 -1.28 1.77
-3 -4 0 1.46 1.90
-1 -4 0 3.75 1.67
0 4 0 2503.66 56.48
0 -4 0 2489.86 79.86
-1 4 0 3.85 1.04
1 -4 0 5.05 1.77
-2 4 0 6.46 1.02
2 -4 0 4.97 1.17
-3 4 0 2.60 1.30
3 -4 0 0.10 1.30
-4 4 0 4.24 1.38
4 -4 0 2.68 1.56
-5 4 0 5.44 1.43
5 -4 0 8.75 1.30
-6 4 0 4.11 1.61
6 -4 0 3.36 1.95
-7 4 0 13.31 1.43
7 -4 0 16.40 2.27
-8 4 0 -0.05 2.03
8 -4 0 0.62 1.22
-9 4 0 1.38 2.27
9 -4 0 6.46 1.56
-10 4 0 752.08 28.04
10 -4 0 772.38 20.26
-11 4 0 48.14 2.99
11 -4 0 54.39 2.73
-12 4 0 4.09 2.40
12 -4 0 4.84 1.43
-13 4 0 -1.67 1.80
13 -4 0 0.29 2.42
-14 4 0 5.23 2.00
14 -4 0 9.58 2.76
-15 4 0 49.32 3.07
15 -4 0 44.37 2.73
-16 4 0 450.92 12.55
16 -4 0 454.72 13.80
-17 4 0 21.66 3.54
17 -4 0 20.49 2.60
-18 4 0 23.43 3.70
18 -4 0 20.93 2.16
-19 4 0 2.27 2.55
19 -4 0 0.78 3.02
-20 4 0 24.89 3.10
20 -4 0 20.80 3.38
-21 4 0 1.09 4.32
21 -4 0 2.53 2.60
-22 4 0 10.13 2.81
22 -4 0 10.10 2.53
-23 4 0 0.39 2.63
23 -4 0 1.38 3.05
-24 4 0 4.92 4.01
24 -4 0 2.37 3.10
-25 4 0 7.42 3.46
25 -4 0 10.18 4.56
-26 4 0 153.81 6.41
26 -4 0 157.68 5.78
-27 4 0 1.43 3.83
27 -4 0 0.13 3.02
-28 4 0 4.45 2.63
28 -4 0 2.60 3.75
27 5 0 -3.72 5.57
-27 -5 0 4.14 3.18
26 5 0 2687.31 61.63
-26 -5 0 2538.16 83.40
25 5 0 6.04 2.81
-25 -5 0 2.16 3.41
24 5 0 768.01 28.54
-24 -5 0 705.91 17.68
23 5 0 5.31 3.02
-23 -5 0 4.87 4.14
22 5 0 30.96 2.84
-22 -5 0 34.60 4.95
21 5 0 0.99 3.38
-21 -5 0 5.10 2.32
20 5 0 -1.46 2.40
-20 -5 0 -1.41 3.93
19 5 0 68.25 5.26
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-8 5 17 41.06 4.58
8 -5 -17 22.76 7.00
-9 5 17 38.51 6.54
9 -5 -17 31.97 7.58
10 -5 -17 -0.57 3.72
-11 5 17 6.69 6.30
11 -5 -17 9.45 7.03
0 6 17 429.60 26.64
-1 6 17 50.30 6.98
-3 6 17 31.61 6.95
3 -6 -17 41.89 7.99
-5 6 17 16.17 3.96
5 -6 -17 21.98 6.87
-6 6 17 -0.91 4.79
-7 6 17 -5.31 6.01
7 -6 -17 0.08 7.11
-8 6 17 481.62 17.60
8 -6 -17 461.70 16.27
-9 6 17 40.07 7.47
9 -6 -17 34.03 7.55
-10 6 17 58.92 7.29
10 -6 -17 55.49 5.36
0 7 17 25.15 5.60
-1 7 17 2.40 4.45
-4 7 17 181.95 10.49
4 -7 -17 182.50 11.74
5 -7 -17 29.66 7.42
-6 7 17 33.09 6.51
6 -7 -17 25.10 5.39
-7 7 17 2.68 4.69
7 -7 -17 2.86 7.55
-8 7 17 34.97 6.69
8 -7 -17 33.28 4.66
-9 7 17 7.89 4.43
9 -7 -17 4.40 7.03
-10 7 17 11.66 6.54
10 -7 -17 7.39 7.55
1 8 17 7.73 5.60
-1 8 17 9.14 5.10
-2 8 17 80.74 8.33
-3 8 17 19.94 5.70
-5 8 17 28.95 6.43
5 -8 -17 29.53 7.29
-6 8 17 183.41 12.34
-7 8 17 65.75 4.82
-8 8 17 61.50 7.16
8 -8 -17 65.90 7.45
-9 8 17 33.74 6.82
9 -8 -17 27.52 4.53
-1 9 17 7.26 6.35
1 -9 -17 7.79 6.77
-2 9 17 19.45 4.04
2 -9 -17 31.12 6.59
3 -9 -17 23.02 6.77
-4 9 17 4.06 5.62
4 -9 -17 7.42 7.86
-5 9 17 7.42 6.54
-6 9 17 379.60 14.66
6 -9 -17 331.72 18.56
-7 9 17 50.07 5.23
7 -9 -17 54.37 8.46
-8 9 17 35.88 8.54
8 -9 -17 30.20 8.02
5 10 17 49.32 7.37
1 10 17 58.64 8.36
0 10 17 435.09 23.67
-1 10 17 58.48 6.72
-2 10 17 68.56 7.63
2 -10 -17 77.70 8.96
-3 10 17 6.17 3.98
3 -10 -17 11.07 6.77
-4 10 17 26.53 5.13
-5 10 17 80.77 8.98
5 -10 -17 71.76 8.64
-6 10 17 96.37 9.30
6 -10 -17 108.68 9.43
-7 10 17 40.72 5.00
7 -10 -17 40.31 5.39
4 11 17 188.07 7.66
2 11 17 58.40 7.73
1 11 17 10.75 5.29
0 11 17 144.95 8.90
-1 11 17 18.20 6.07
1 -11 -17 9.27 6.90
-2 11 17 53.48 7.45
2 -11 -17 39.79 7.97
-3 11 17 73.79 5.83
-4 11 17 217.55 14.53
4 -11 -17 193.54 10.86
-5 11 17 505.24 19.55
2 12 17 5.18 5.70
1 12 17 3.46 6.87
0 12 17 865.31 23.75
0 -12 -17 816.52 37.31
-1 12 17 -0.05 6.30
1 -12 -17 2.08 7.73
-2 12 17 3.93 7.03
2 -12 -17 2.16 7.34
5 6 -18 29.87 6.01
6 6 -18 43.04 8.23
7 5 -18 -2.42 7.71
6 4 -18 14.14 6.87
-7 -4 18 -0.44 7.00
7 4 -18 -0.81 6.54
5 3 -18 388.25 20.34
6 3 -18 179.40 12.39
6 2 -18 15.34 6.09
8 2 -18 24.29 7.03
5 1 -18 27.31 6.85
7 1 -18 33.51 8.18
5 0 -18 3.18 6.22
-6 0 18 13.28 7.06
6 0 -18 9.35 6.22
8 0 -18 3.65 6.90
4 -1 -18 37.47 6.67
-5 1 18 27.94 6.82
5 -1 -18 27.96 6.51
-6 1 18 20.96 6.82
6 -1 -18 19.16 6.61
-7 1 18 38.22 6.41
7 -1 -18 38.46 8.62
-4 2 18 377.03 16.48
5 -2 -18 6.98 7.32
6 -2 -18 19.42 8.10
7 -2 -18 22.57 7.19
8 -2 -18 30.33 7.68
-4 3 18 330.47 15.60
5 -3 -18 385.54 15.02
6 -3 -18 197.99 14.87
7 -3 -18 44.81 8.46
8 -3 -18 62.31 7.97
-6 4 18 13.62 5.29
6 -4 -18 8.20 6.95
-2 5 18 68.95 9.74
-3 5 18 10.88 6.41
-4 5 18 738.61 23.46
4 -5 -18 640.11 22.42
-5 5 18 251.55 15.18
5 -5 -18 229.47 11.38
-6 5 18 125.71 8.80
6 -5 -18 120.37 8.54
-7 5 18 -2.21 6.28
4 -6 -18 372.21 14.92
-5 6 18 28.72 7.89
5 -6 -18 39.45 8.33
-6 6 18 45.07 6.80
6 -6 -18 53.01 9.63
-3 7 18 4.40 7.73
-4 7 18 142.04 9.30
0 8 18 28.90 6.98
-2 8 18 1.98 7.37
3 -8 -18 100.56 10.05
_computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 10007
_shelx_res_file
;
TITL 30xy0.res in P2(1)2(1)2(1)
30xy0.res
created by SHELXL-2019/2 at 21:38:02 on 30-Oct-2024
CELL 0.7 20.128 19.816 13.429 90 90 90
ZERR 4 0.004 0.004 0.0027 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H O Si
DISP C -0.002 0.0016 10.98
DISP H 0 0 0.67
DISP O -0.0041 0.0059 30.82
DISP Si 0.0699 0.069 292.17
UNIT 64 80 192 96
L.S. 10
PLAN 5
SIZE 0.02 0.015 0.008
TEMP -30
CONF
BOND $H
LIST 6
MORE -1
fmap 2
acta
TWIN -1 0 0 0 -1 0 0 0 -1 2
OMIT -8 5 1
OMIT -5 5 4
OMIT -2 1 1
OMIT -1 8 2
OMIT 0 5 5
OMIT 1 8 2
OMIT 2 1 0
OMIT 5 0 5
OMIT 5 5 4
OMIT 8 5 1
REM
REM
REM
WGHT 0.054800 0.467000
EXTI 0.002673
FVAR 0.23459
C1 1 0.148010 0.252528 0.868886 11.00000 0.09628 0.02689 =
0.03122 -0.00308 -0.00986 0.01204
C2 1 0.191593 0.282957 0.801217 11.00000 0.13600 0.03414 =
0.03349 0.01469 -0.00474 0.01120
AFIX 43
H2 2 0.173981 0.306685 0.746655 11.00000 -1.20000
AFIX 0
C3 1 0.259542 0.279162 0.812210 11.00000 0.12434 0.03402 =
0.03288 0.01480 0.01956 -0.00696
AFIX 43
H3 2 0.287027 0.300994 0.765684 11.00000 -1.20000
AFIX 0
C4 1 0.288467 0.243794 0.890521 11.00000 0.08073 0.02649 =
0.02617 -0.00638 0.01835 -0.00900
C5 1 0.245219 0.212198 0.956076 11.00000 0.06545 0.03233 =
0.02234 0.00646 0.01051 0.00097
AFIX 43
H5 2 0.263149 0.186995 1.008937 11.00000 -1.20000
AFIX 0
C6 1 0.177654 0.216113 0.947160 11.00000 0.06384 0.03449 =
0.03018 0.00581 0.00508 0.00400
AFIX 43
H6 2 0.150566 0.194133 0.994057 11.00000 -1.20000
AFIX 0
C7 1 0.074113 0.258048 0.860768 11.00000 0.10194 0.05984 =
0.06166 -0.02158 -0.03182 0.03484
AFIX 137
H7A 2 0.054240 0.214085 0.871807 11.00000 -1.50000
H7B 2 0.062348 0.274101 0.794849 11.00000 -1.50000
H7C 2 0.057817 0.289538 0.910383 11.00000 -1.50000
AFIX 0
C8 1 0.361379 0.240180 0.901365 11.00000 0.08120 0.06761 =
0.05353 -0.01987 0.02728 -0.02342
AFIX 137
H8A 2 0.379547 0.211139 0.849989 11.00000 -1.50000
H8B 2 0.372363 0.221968 0.966359 11.00000 -1.50000
H8C 2 0.380127 0.285060 0.894872 11.00000 -1.50000
AFIX 0
C9 1 0.508954 0.332423 0.756402 11.00000 0.03926 0.12052 =
0.04522 0.00415 0.01168 -0.00400
C10 1 0.479286 0.287288 0.689617 11.00000 0.05153 0.15249 =
0.02919 0.00368 0.00104 0.00912
AFIX 43
H10 2 0.457548 0.304333 0.633000 11.00000 -1.20000
AFIX 0
C11 1 0.481173 0.217025 0.705073 11.00000 0.04964 0.14532 =
0.03492 -0.02862 0.00579 -0.01365
AFIX 43
H11 2 0.459772 0.188567 0.659167 11.00000 -1.20000
AFIX 0
C12 1 0.513062 0.188958 0.784524 11.00000 0.03775 0.12671 =
0.04778 -0.01721 0.00886 -0.01507
C13 1 0.542157 0.234249 0.850412 11.00000 0.04069 0.13628 =
0.04947 -0.00867 -0.01177 -0.01307
AFIX 43
H13 2 0.564150 0.217291 0.906864 11.00000 -1.20000
AFIX 0
C14 1 0.539977 0.303442 0.836045 11.00000 0.04301 0.10709 =
0.05241 -0.01336 -0.00900 -0.01038
AFIX 43
H14 2 0.560704 0.331585 0.883055 11.00000 -1.20000
AFIX 0
C15 1 0.507373 0.406072 0.740333 11.00000 0.10547 0.12637 =
0.10388 0.00080 0.05533 0.01426
AFIX 137
H15A 2 0.525917 0.428759 0.797989 11.00000 -1.50000
H15B 2 0.461805 0.420591 0.730655 11.00000 -1.50000
H15C 2 0.533357 0.417280 0.681791 11.00000 -1.50000
AFIX 0
C16 1 0.513771 0.114691 0.795763 11.00000 0.08196 0.11244 =
0.10437 -0.00005 0.03216 -0.01439
AFIX 137
H16A 2 0.470857 0.099540 0.819852 11.00000 -1.50000
H16B 2 0.547988 0.101908 0.843001 11.00000 -1.50000
H16C 2 0.522933 0.093933 0.731806 11.00000 -1.50000
AFIX 0
O1 3 0.299385 0.640824 0.588027 11.00000 0.02070 0.00814 =
0.00775 -0.00394 0.00218 0.00180
O2 3 0.390073 1.245136 1.178825 11.00000 0.02148 0.00518 =
0.01462 0.00324 0.00126 0.00030
O3 3 0.600735 0.356171 0.323814 11.00000 0.02157 0.00837 =
0.00981 0.00367 0.00375 -0.00093
O4 3 0.497421 -0.054179 0.475433 11.00000 0.00597 0.02405 =
0.01419 -0.00363 -0.00314 0.00526
O5 3 0.408521 -0.070570 0.337023 11.00000 0.02795 0.01406 =
0.00662 -0.00276 -0.00730 0.00039
O6 3 0.301675 0.253117 0.575847 11.00000 0.03393 0.00608 =
0.01444 0.00365 0.00910 0.00196
O7 3 0.244161 0.565764 0.449140 11.00000 0.01366 0.02132 =
0.01368 -0.00026 -0.00536 -0.00428
O8 3 0.242242 0.337381 0.456102 11.00000 0.01664 0.02675 =
0.02199 0.00149 -0.01067 0.00458
O9 3 0.301553 0.141841 0.676299 11.00000 0.02956 0.00814 =
0.00767 0.00375 0.00011 -0.00422
O10 3 0.181588 0.547825 0.278767 11.00000 0.01075 0.02283 =
0.00393 -0.00045 0.00218 -0.00045
O11 3 0.195118 0.655344 0.703387 11.00000 0.00730 0.01509 =
0.02551 0.00072 -0.00177 0.00024
O12 3 0.184918 0.451716 0.415649 11.00000 0.04236 0.00774 =
0.02018 -0.00167 0.00446 0.00001
O13 3 0.423855 0.048570 0.414062 11.00000 0.03093 0.00764 =
0.02098 -0.00092 -0.00177 0.00058
O14 3 0.282170 0.753446 0.681503 11.00000 0.02354 0.00448 =
0.01287 -0.00320 0.00189 -0.00160
O15 3 0.373643 -0.048658 0.523236 11.00000 0.01094 0.02672 =
0.01542 0.00355 0.00866 0.00131
O16 3 0.576197 0.245617 0.422056 11.00000 0.03593 0.00571 =
0.02076 0.00255 0.00630 0.00035
O17 3 0.601633 -0.009973 0.379335 11.00000 0.03556 0.01402 =
0.01730 0.00557 0.00539 -0.00526
O18 3 0.311291 0.832299 0.829699 11.00000 0.02568 0.02275 =
0.01008 -0.00727 -0.00860 0.00525
O19 3 0.244156 -0.043770 0.515925 11.00000 0.01539 0.03769 =
0.01603 -0.00355 -0.00914 0.00353
O20 3 0.113684 0.342038 0.441016 11.00000 0.01039 0.02691 =
0.01413 -0.00118 0.00597 -0.00472
O21 3 0.304936 0.880389 0.647432 11.00000 0.02662 0.00739 =
0.01866 0.00588 0.00468 -0.00296
O22 3 0.416910 0.166958 0.330757 11.00000 0.02736 0.02159 =
0.01711 0.01060 -0.01295 -0.00653
O23 3 0.196848 0.845355 0.740567 11.00000 0.00723 0.02497 =
0.04375 -0.01613 0.00172 -0.00162
O24 3 0.199979 0.065805 0.730767 11.00000 0.00639 0.03578 =
0.03423 0.00870 0.00112 0.00200
O25 3 0.412718 0.552615 0.288723 11.00000 0.02567 0.03031 =
0.00814 0.00287 -0.00698 -0.00101
O26 3 0.091525 0.012829 0.662086 11.00000 0.03360 0.01354 =
0.01857 -0.00894 -0.00788 -0.00277
O27 3 0.386977 0.854259 0.980994 11.00000 0.01147 0.03318 =
0.01097 0.00213 -0.00504 0.00553
O28 3 0.601586 0.122561 0.371599 11.00000 0.02948 0.01198 =
0.01843 -0.00650 0.00465 0.00361
O29 3 0.258907 0.852801 1.005593 11.00000 0.01972 0.04705 =
0.02023 0.00435 0.01056 -0.00703
O30 3 0.502874 1.048699 1.063714 11.00000 0.00460 0.03524 =
0.01527 0.00442 -0.00022 0.00156
O31 3 0.370043 0.148905 0.511678 11.00000 0.01472 0.02766 =
0.02674 -0.00369 0.01050 0.00490
O32 3 0.411871 0.449945 0.412735 11.00000 0.03361 0.00809 =
0.03551 -0.00110 0.00280 0.00240
O33 3 0.313489 0.951084 0.908627 11.00000 0.05056 0.00822 =
0.02449 0.00287 -0.00325 0.00499
O34 3 0.701802 0.054294 0.302340 11.00000 0.00624 0.04028 =
0.03268 0.00203 0.00276 0.00196
O35 3 0.413082 0.360847 0.093859 11.00000 0.01932 0.00800 =
0.01206 0.00385 0.00493 -0.00149
O36 3 0.383872 1.047625 0.992055 11.00000 0.00984 0.04520 =
0.01228 0.00691 -0.00632 -0.00672
O37 3 0.411301 1.118650 1.149726 11.00000 0.04855 0.01089 =
0.03150 -0.00663 0.01604 0.00507
O38 3 0.312934 0.644013 0.781588 11.00000 0.01417 0.01950 =
0.00797 0.00308 -0.00300 0.00271
O39 3 0.307832 1.071987 0.839716 11.00000 0.02126 0.01082 =
0.00596 0.00279 -0.00391 -0.00015
O40 3 0.496701 0.350454 0.442186 11.00000 0.00714 0.03443 =
0.01325 0.00197 -0.00331 0.00546
O41 3 0.421594 0.351323 0.285929 11.00000 0.01848 0.03212 =
0.01089 -0.00690 -0.00477 -0.00152
O42 3 0.297617 0.510558 0.607567 11.00000 0.03678 0.01183 =
0.01510 0.00680 -0.00143 -0.00415
O43 3 0.113773 0.560666 0.441669 11.00000 0.00905 0.02357 =
0.00814 -0.00139 0.00491 0.00369
O44 3 0.303307 0.380335 0.617487 11.00000 0.03693 0.01155 =
0.01545 -0.00576 -0.00497 0.00546
O45 3 0.496478 0.148520 0.480071 11.00000 0.00919 0.02896 =
0.01459 0.00159 -0.00374 -0.00613
O46 3 0.372957 0.568103 0.473141 11.00000 0.00899 0.01866 =
0.02006 -0.00889 0.00682 0.00061
O47 3 0.308721 0.010965 0.666008 11.00000 0.02292 0.00981 =
0.01580 -0.00617 0.00034 0.00313
O48 3 0.370615 0.331895 0.464975 11.00000 0.01455 0.02257 =
0.03201 0.00703 0.01208 -0.00096
SI1 4 0.425497 -0.030900 0.437221 11.00000 0.00424 0.00626 =
0.00432 -0.00090 -0.00022 0.00079
SI2 4 0.317352 0.872286 0.931523 11.00000 0.00657 0.00595 =
0.00506 0.00043 -0.00103 0.00038
SI3 4 0.181477 0.531401 0.395868 11.00000 0.00636 0.00676 =
0.00388 -0.00126 0.00121 -0.00034
SI4 4 0.623347 0.054743 0.316358 11.00000 0.00601 0.00650 =
0.00516 -0.00084 0.00057 -0.00013
SI5 4 0.302896 0.570702 0.529088 11.00000 0.00592 0.00474 =
0.00387 -0.00106 0.00081 0.00039
SI6 4 0.303935 0.173082 0.566381 11.00000 0.00668 0.00467 =
0.00532 0.00087 0.00034 0.00011
SI7 4 0.380074 1.171449 1.225034 11.00000 0.00768 0.00351 =
0.00852 0.00172 -0.00066 0.00144
SI8 4 0.278937 0.072701 0.728464 11.00000 0.00648 0.00557 =
0.00470 0.00190 -0.00040 0.00082
SI9 4 0.307208 -0.049937 0.587465 11.00000 0.00604 0.00582 =
0.00457 0.00053 0.00161 -0.00030
SI10 4 0.314860 1.028887 0.939697 11.00000 0.00606 0.00775 =
0.00537 0.00212 -0.00113 0.00072
SI11 4 0.381954 0.325278 0.190517 11.00000 0.00670 0.00507 =
0.00658 0.00055 -0.00035 -0.00076
SI12 4 0.425420 0.371251 0.401435 11.00000 0.00405 0.00599 =
0.00783 0.00023 -0.00005 0.00026
SI13 4 0.121408 0.073370 0.726534 11.00000 0.00558 0.00626 =
0.00384 0.00100 -0.00009 -0.00033
SI14 4 0.181894 0.371950 0.398177 11.00000 0.00602 0.00615 =
0.00582 0.00014 0.00189 0.00058
SI15 4 0.572035 0.169150 0.458583 11.00000 0.00632 0.00425 =
0.00815 0.00011 -0.00172 0.00034
SI16 4 0.272499 0.673805 0.688849 11.00000 0.00685 0.00359 =
0.00494 -0.00127 -0.00072 0.00106
SI17 4 0.425768 1.050286 1.092510 11.00000 0.00440 0.00608 =
0.00594 0.00045 0.00044 0.00058
SI18 4 0.426205 0.128007 0.434026 11.00000 0.00462 0.00577 =
0.00740 0.00128 -0.00096 -0.00014
SI19 4 0.304119 0.326977 0.528947 11.00000 0.00652 0.00353 =
0.00632 0.00151 0.00130 0.00061
SI20 4 0.423696 0.529564 0.402132 11.00000 0.00412 0.00698 =
0.00584 -0.00118 0.00003 0.00076
SI21 4 0.574733 -0.065928 0.454329 11.00000 0.00478 0.00560 =
0.00528 -0.00154 -0.00080 0.00036
SI22 4 0.279775 0.447109 0.675081 11.00000 0.00734 0.00526 =
0.00518 -0.00028 -0.00189 -0.00038
SI23 4 0.571706 0.326003 0.426379 11.00000 0.00525 0.00454 =
0.00654 0.00145 -0.00120 -0.00022
SI24 4 0.274054 0.828075 0.724308 11.00000 0.00804 0.00405 =
0.00633 -0.00152 -0.00020 -0.00126
HKLF 4
REM 30xy0.res in P2(1)2(1)2(1)
REM wR2 = 0.0789, GooF = S = 1.041, Restrained GooF = 1.041 for all data
REM R1 = 0.0277 for 14416 Fo > 4sig(Fo) and 0.0305 for all 15347 data
REM 798 parameters refined using 0 restraints
END
WGHT 0.0548 0.4670
REM Highest difference peak 0.596, deepest hole -0.495, 1-sigma level 0.095
Q1 1 0.3748 0.3581 0.4978 11.00000 0.05 0.51
Q2 1 0.6959 0.0581 0.2764 11.00000 0.05 0.48
Q3 1 0.5004 1.0501 1.0392 11.00000 0.05 0.47
Q4 1 0.3068 0.5609 0.5491 11.00000 0.05 0.46
Q5 1 0.3026 0.2558 0.5996 11.00000 0.05 0.46
;
_shelx_res_checksum 33031
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.1480(3) 0.2525(2) 0.8689(4) 0.0515(13) Uani d 1 . .
C C2 0.1916(4) 0.2830(2) 0.8012(4) 0.0679(17) Uani d 1 . .
H H2 0.173981 0.306685 0.746655 0.081 Uiso calc 1 . .
C C3 0.2595(4) 0.2792(2) 0.8122(4) 0.0637(16) Uani d 1 . .
H H3 0.287027 0.300994 0.765684 0.076 Uiso calc 1 . .
C C4 0.2885(3) 0.24379(19) 0.8905(3) 0.0445(11) Uani d 1 . .
C C5 0.2452(2) 0.2122(2) 0.9561(3) 0.0400(9) Uani d 1 . .
H H5 0.263149 0.186995 1.008937 0.048 Uiso calc 1 . .
C C6 0.1777(2) 0.2161(2) 0.9472(3) 0.0428(10) Uani d 1 . .
H H6 0.150566 0.194133 0.994057 0.051 Uiso calc 1 . .
C C7 0.0741(3) 0.2580(3) 0.8608(5) 0.074(2) Uani d 1 . .
H H7A 0.054240 0.214085 0.871807 0.112 Uiso calc 1 . .
H H7B 0.062348 0.274101 0.794849 0.112 Uiso calc 1 . .
H H7C 0.057817 0.289538 0.910383 0.112 Uiso calc 1 . .
C C8 0.3614(3) 0.2402(3) 0.9014(5) 0.0674(17) Uani d 1 . .
H H8A 0.379547 0.211139 0.849989 0.101 Uiso calc 1 . .
H H8B 0.372363 0.221968 0.966359 0.101 Uiso calc 1 . .
H H8C 0.380127 0.285060 0.894872 0.101 Uiso calc 1 . .
C C9 0.5090(3) 0.3324(4) 0.7564(5) 0.0683(18) Uani d 1 . .
C C10 0.4793(3) 0.2873(4) 0.6896(4) 0.078(2) Uani d 1 . .
H H10 0.457548 0.304333 0.633000 0.093 Uiso calc 1 . .
C C11 0.4812(3) 0.2170(4) 0.7051(4) 0.077(2) Uani d 1 . .
H H11 0.459772 0.188567 0.659167 0.092 Uiso calc 1 . .
C C12 0.5131(3) 0.1890(4) 0.7845(5) 0.0707(19) Uani d 1 . .
C C13 0.5422(3) 0.2342(4) 0.8504(5) 0.075(2) Uani d 1 . .
H H13 0.564150 0.217291 0.906864 0.091 Uiso calc 1 . .
C C14 0.5400(3) 0.3034(4) 0.8360(5) 0.0675(17) Uani d 1 . .
H H14 0.560704 0.331585 0.883055 0.081 Uiso calc 1 . .
C C15 0.5074(4) 0.4061(5) 0.7403(7) 0.112(3) Uani d 1 . .
H H15A 0.525917 0.428759 0.797989 0.168 Uiso calc 1 . .
H H15B 0.461805 0.420591 0.730655 0.168 Uiso calc 1 . .
H H15C 0.533357 0.417280 0.681791 0.168 Uiso calc 1 . .
C C16 0.5138(4) 0.1147(4) 0.7958(7) 0.100(3) Uani d 1 . .
H H16A 0.470857 0.099540 0.819852 0.149 Uiso calc 1 . .
H H16B 0.547988 0.101908 0.843001 0.149 Uiso calc 1 . .
H H16C 0.522933 0.093933 0.731806 0.149 Uiso calc 1 . .
O O1 0.29938(10) 0.64082(8) 0.58803(14) 0.0122(3) Uani d 1 . .
O O2 0.39007(10) 1.24514(9) 1.17883(17) 0.0138(4) Uani d 1 . .
O O3 0.60073(10) 0.35617(9) 0.32381(16) 0.0133(4) Uani d 1 . .
O O4 0.49742(8) -0.05418(11) 0.47543(16) 0.0147(4) Uani d 1 . .
O O5 0.40852(10) -0.07057(10) 0.33702(15) 0.0162(4) Uani d 1 . .
O O6 0.30167(12) 0.25312(9) 0.57585(16) 0.0181(4) Uani d 1 . .
O O7 0.24416(9) 0.56576(10) 0.44914(16) 0.0162(4) Uani d 1 . .
O O8 0.24224(11) 0.33738(12) 0.45610(19) 0.0218(5) Uani d 1 . .
O O9 0.30155(11) 0.14184(8) 0.67630(15) 0.0151(4) Uani d 1 . .
O O10 0.18159(9) 0.54782(10) 0.27877(14) 0.0125(3) Uani d 1 . .
O O11 0.19512(9) 0.65534(9) 0.70339(16) 0.0160(4) Uani d 1 . .
O O12 0.18492(12) 0.45172(10) 0.41565(17) 0.0234(4) Uani d 1 . .
O O13 0.42386(11) 0.04857(10) 0.41406(16) 0.0198(4) Uani d 1 . .
O O14 0.28217(10) 0.75345(9) 0.68150(16) 0.0136(4) Uani d 1 . .
O O15 0.37364(9) -0.04866(11) 0.52324(16) 0.0177(4) Uani d 1 . .
O O16 0.57620(12) 0.24562(10) 0.42206(18) 0.0208(5) Uani d 1 . .
O O17 0.60163(12) -0.00997(11) 0.37934(18) 0.0223(5) Uani d 1 . .
O O18 0.31129(11) 0.83230(10) 0.82970(16) 0.0195(4) Uani d 1 . .
O O19 0.24416(10) -0.04377(13) 0.51592(17) 0.0230(5) Uani d 1 . .
O O20 0.11368(10) 0.34204(11) 0.44102(17) 0.0171(4) Uani d 1 . .
O O21 0.30494(11) 0.88039(9) 0.64743(16) 0.0176(4) Uani d 1 . .
O O22 0.41691(11) 0.16696(11) 0.33076(18) 0.0220(5) Uani d 1 . .
O O23 0.19685(10) 0.84536(10) 0.7406(2) 0.0253(5) Uani d 1 . .
O O24 0.19998(10) 0.06581(11) 0.73077(19) 0.0255(5) Uani d 1 . .
O O25 0.41272(11) 0.55262(12) 0.28872(16) 0.0214(4) Uani d 1 . .
O O26 0.09152(11) 0.01283(10) 0.66209(18) 0.0219(5) Uani d 1 . .
O O27 0.38698(10) 0.85426(12) 0.98099(17) 0.0185(4) Uani d 1 . .
O O28 0.60159(11) 0.12256(10) 0.37160(18) 0.0200(4) Uani d 1 . .
O O29 0.25891(12) 0.85280(14) 1.0056(2) 0.0290(6) Uani d 1 . .
O O30 0.50287(8) 1.04870(12) 1.06371(17) 0.0184(4) Uani d 1 . .
O O31 0.37004(11) 0.14891(12) 0.51168(19) 0.0230(5) Uani d 1 . .
O O32 0.41187(11) 0.44994(11) 0.41273(19) 0.0257(5) Uani d 1 . .
O O33 0.31349(13) 0.95108(10) 0.90863(18) 0.0278(5) Uani d 1 . .
O O34 0.70180(9) 0.05429(12) 0.30234(18) 0.0264(5) Uani d 1 . .
O O35 0.41308(10) 0.36085(9) 0.09386(16) 0.0131(4) Uani d 1 . .
O O36 0.38387(9) 1.04763(14) 0.99205(17) 0.0224(5) Uani d 1 . .
O O37 0.41130(13) 1.11865(11) 1.1497(2) 0.0303(6) Uani d 1 . .
O O38 0.31293(10) 0.64401(10) 0.78159(15) 0.0139(4) Uani d 1 . .
O O39 0.30783(10) 1.07199(9) 0.83972(14) 0.0127(3) Uani d 1 . .
O O40 0.49670(9) 0.35045(12) 0.44219(18) 0.0183(4) Uani d 1 . .
O O41 0.42159(11) 0.35132(12) 0.28593(17) 0.0205(4) Uani d 1 . .
O O42 0.29762(12) 0.51056(10) 0.60757(16) 0.0212(4) Uani d 1 . .
O O43 0.11377(9) 0.56067(10) 0.44167(15) 0.0136(4) Uani d 1 . .
O O44 0.30331(12) 0.38034(10) 0.61749(16) 0.0213(4) Uani d 1 . .
O O45 0.49648(9) 0.14852(11) 0.48007(17) 0.0176(4) Uani d 1 . .
O O46 0.37296(9) 0.56810(10) 0.47314(16) 0.0159(4) Uani d 1 . .
O O47 0.30872(11) 0.01096(9) 0.66601(16) 0.0162(4) Uani d 1 . .
O O48 0.37061(10) 0.33190(11) 0.4650(2) 0.0230(5) Uani d 1 . .
Si Si1 0.42550(3) -0.03090(3) 0.43722(5) 0.00494(12) Uani d 1 . .
Si Si2 0.31735(3) 0.87229(3) 0.93152(5) 0.00586(12) Uani d 1 . .
Si Si3 0.18148(3) 0.53140(3) 0.39587(5) 0.00567(12) Uani d 1 . .
Si Si4 0.62335(3) 0.05474(3) 0.31636(5) 0.00589(12) Uani d 1 . .
Si Si5 0.30290(3) 0.57070(3) 0.52909(5) 0.00484(11) Uani d 1 . .
Si Si6 0.30393(3) 0.17308(3) 0.56638(5) 0.00556(11) Uani d 1 . .
Si Si7 0.38007(3) 1.17145(3) 1.22503(6) 0.00657(13) Uani d 1 . .
Si Si8 0.27894(3) 0.07270(3) 0.72846(5) 0.00558(12) Uani d 1 . .
Si Si9 0.30721(3) -0.04994(3) 0.58746(5) 0.00548(11) Uani d 1 . .
Si Si10 0.31486(3) 1.02889(3) 0.93970(5) 0.00639(12) Uani d 1 . .
Si Si11 0.38195(3) 0.32528(3) 0.19052(6) 0.00612(12) Uani d 1 . .
Si Si12 0.42542(3) 0.37125(3) 0.40143(5) 0.00596(12) Uani d 1 . .
Si Si13 0.12141(3) 0.07337(3) 0.72653(5) 0.00523(12) Uani d 1 . .
Si Si14 0.18189(3) 0.37195(3) 0.39818(5) 0.00600(12) Uani d 1 . .
Si Si15 0.57203(3) 0.16915(3) 0.45858(5) 0.00624(12) Uani d 1 . .
Si Si16 0.27250(3) 0.67380(3) 0.68885(5) 0.00513(12) Uani d 1 . .
Si Si17 0.42577(3) 1.05029(3) 1.09251(5) 0.00547(11) Uani d 1 . .
Si Si18 0.42620(3) 0.12801(3) 0.43403(5) 0.00593(12) Uani d 1 . .
Si Si19 0.30412(3) 0.32698(3) 0.52895(5) 0.00546(12) Uani d 1 . .
Si Si20 0.42370(3) 0.52956(3) 0.40213(5) 0.00565(12) Uani d 1 . .
Si Si21 0.57473(3) -0.06593(3) 0.45433(5) 0.00522(12) Uani d 1 . .
Si Si22 0.27977(3) 0.44711(3) 0.67508(5) 0.00592(12) Uani d 1 . .
Si Si23 0.57171(3) 0.32600(3) 0.42638(5) 0.00544(12) Uani d 1 . .
Si Si24 0.27405(3) 0.82808(3) 0.72431(5) 0.00614(13) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.096(4) 0.0269(18) 0.031(3) 0.012(2) -0.010(3) -0.0031(16)
C2 0.136(6) 0.034(2) 0.033(3) 0.011(3) -0.005(3) 0.0147(18)
C3 0.124(5) 0.034(2) 0.033(3) -0.007(3) 0.020(3) 0.015(2)
C4 0.081(3) 0.0265(17) 0.026(2) -0.0090(19) 0.018(2) -0.0064(14)
C5 0.065(3) 0.0323(19) 0.022(2) 0.0010(18) 0.0105(19) 0.0065(15)
C6 0.064(3) 0.0345(19) 0.030(2) 0.0040(18) 0.0051(19) 0.0058(16)
C7 0.102(5) 0.060(3) 0.062(4) 0.035(3) -0.032(4) -0.022(3)
C8 0.081(4) 0.068(3) 0.054(4) -0.023(3) 0.027(3) -0.020(3)
C9 0.039(3) 0.121(6) 0.045(3) -0.004(3) 0.012(2) 0.004(3)
C10 0.052(3) 0.152(7) 0.029(3) 0.009(4) 0.001(2) 0.004(4)
C11 0.050(3) 0.145(7) 0.035(3) -0.014(4) 0.006(2) -0.029(4)
C12 0.038(2) 0.127(6) 0.048(4) -0.015(3) 0.009(2) -0.017(4)
C13 0.041(3) 0.136(7) 0.049(4) -0.013(3) -0.012(2) -0.009(4)
C14 0.043(3) 0.107(5) 0.052(4) -0.010(3) -0.009(2) -0.013(3)
C15 0.105(6) 0.126(7) 0.104(7) 0.014(5) 0.055(6) 0.001(6)
C16 0.082(5) 0.112(7) 0.104(7) -0.014(4) 0.032(5) 0.000(5)
O1 0.0207(9) 0.0081(7) 0.0078(9) 0.0018(7) 0.0022(8) -0.0039(6)
O2 0.0215(9) 0.0052(7) 0.0146(11) 0.0003(6) 0.0013(8) 0.0032(7)
O3 0.0216(9) 0.0084(8) 0.0098(10) -0.0009(7) 0.0038(8) 0.0037(7)
O4 0.0060(7) 0.0241(10) 0.0142(11) 0.0053(7) -0.0031(6) -0.0036(8)
O5 0.0280(10) 0.0141(9) 0.0066(10) 0.0004(7) -0.0073(8) -0.0028(7)
O6 0.0339(11) 0.0061(7) 0.0144(11) 0.0020(8) 0.0091(10) 0.0037(6)
O7 0.0137(8) 0.0213(10) 0.0137(11) -0.0043(7) -0.0054(7) -0.0003(8)
O8 0.0166(9) 0.0268(11) 0.0220(13) 0.0046(8) -0.0107(9) 0.0015(9)
O9 0.0296(10) 0.0081(7) 0.0077(9) -0.0042(7) 0.0001(8) 0.0038(6)
O10 0.0108(7) 0.0228(9) 0.0039(8) -0.0005(7) 0.0022(6) -0.0004(7)
O11 0.0073(8) 0.0151(8) 0.0255(11) 0.0002(7) -0.0018(8) 0.0007(7)
O12 0.0424(12) 0.0077(8) 0.0202(11) 0.0000(9) 0.0045(9) -0.0017(8)
O13 0.0309(10) 0.0076(8) 0.0210(11) 0.0006(8) -0.0018(8) -0.0009(8)
O14 0.0235(9) 0.0045(7) 0.0129(11) -0.0016(6) 0.0019(8) -0.0032(6)
O15 0.0109(8) 0.0267(10) 0.0154(11) 0.0013(8) 0.0087(7) 0.0036(9)
O16 0.0359(11) 0.0057(8) 0.0208(13) 0.0004(8) 0.0063(10) 0.0026(7)
O17 0.0356(12) 0.0140(9) 0.0173(12) -0.0053(8) 0.0054(10) 0.0056(8)
O18 0.0257(10) 0.0228(9) 0.0101(10) 0.0052(8) -0.0086(9) -0.0073(7)
O19 0.0154(9) 0.0377(13) 0.0160(11) 0.0035(9) -0.0091(8) -0.0035(10)
O20 0.0104(8) 0.0269(11) 0.0141(11) -0.0047(7) 0.0060(8) -0.0012(8)
O21 0.0266(10) 0.0074(7) 0.0187(11) -0.0030(8) 0.0047(9) 0.0059(7)
O22 0.0274(11) 0.0216(10) 0.0171(12) -0.0065(8) -0.0130(9) 0.0106(8)
O23 0.0072(8) 0.0250(10) 0.0437(15) -0.0016(8) 0.0017(10) -0.0161(9)
O24 0.0064(8) 0.0358(12) 0.0342(13) 0.0020(8) 0.0011(9) 0.0087(10)
O25 0.0257(10) 0.0303(11) 0.0081(10) -0.0010(9) -0.0070(8) 0.0029(9)
O26 0.0336(12) 0.0135(9) 0.0186(12) -0.0028(8) -0.0079(9) -0.0089(8)
O27 0.0115(9) 0.0332(12) 0.0110(11) 0.0055(8) -0.0050(8) 0.0021(9)
O28 0.0295(11) 0.0120(9) 0.0184(12) 0.0036(8) 0.0047(9) -0.0065(8)
O29 0.0197(11) 0.0470(15) 0.0202(13) -0.0070(10) 0.0106(9) 0.0044(11)
O30 0.0046(7) 0.0352(11) 0.0153(11) 0.0016(8) -0.0002(7) 0.0044(10)
O31 0.0147(10) 0.0277(11) 0.0267(13) 0.0049(8) 0.0105(9) -0.0037(9)
O32 0.0336(11) 0.0081(8) 0.0355(14) 0.0024(8) 0.0028(10) -0.0011(9)
O33 0.0506(14) 0.0082(8) 0.0245(12) 0.0050(10) -0.0032(11) 0.0029(8)
O34 0.0062(8) 0.0403(12) 0.0327(13) 0.0020(9) 0.0028(8) 0.0020(10)
O35 0.0193(9) 0.0080(8) 0.0121(10) -0.0015(6) 0.0049(7) 0.0039(7)
O36 0.0098(8) 0.0452(13) 0.0123(11) -0.0067(9) -0.0063(7) 0.0069(10)
O37 0.0485(15) 0.0109(9) 0.0315(15) 0.0051(9) 0.0160(12) -0.0066(9)
O38 0.0142(8) 0.0195(9) 0.0080(9) 0.0027(7) -0.0030(7) 0.0031(7)
O39 0.0213(9) 0.0108(7) 0.0060(9) -0.0002(7) -0.0039(8) 0.0028(6)
O40 0.0071(8) 0.0344(11) 0.0133(11) 0.0055(7) -0.0033(7) 0.0020(9)
O41 0.0185(10) 0.0321(11) 0.0109(11) -0.0015(8) -0.0048(8) -0.0069(9)
O42 0.0368(12) 0.0118(8) 0.0151(11) -0.0042(8) -0.0014(10) 0.0068(7)
O43 0.0091(7) 0.0236(10) 0.0081(10) 0.0037(7) 0.0049(7) -0.0014(8)
O44 0.0369(12) 0.0116(8) 0.0154(11) 0.0055(9) -0.0050(10) -0.0058(7)
O45 0.0092(9) 0.0290(11) 0.0146(11) -0.0061(7) -0.0037(7) 0.0016(9)
O46 0.0090(8) 0.0187(9) 0.0201(11) 0.0006(7) 0.0068(7) -0.0089(8)
O47 0.0229(9) 0.0098(8) 0.0158(10) 0.0031(7) 0.0003(9) -0.0062(7)
O48 0.0146(9) 0.0226(10) 0.0320(14) -0.0010(8) 0.0121(9) 0.0070(9)
Si1 0.0042(2) 0.0063(3) 0.0043(3) 0.00079(19) -0.0002(2) -0.0009(2)
Si2 0.0066(3) 0.0059(2) 0.0051(3) 0.0004(2) -0.0010(2) 0.0004(2)
Si3 0.0064(3) 0.0068(3) 0.0039(3) -0.0003(2) 0.0012(2) -0.0013(2)
Si4 0.0060(2) 0.0065(3) 0.0052(3) -0.0001(2) 0.0006(2) -0.0008(2)
Si5 0.0059(2) 0.0047(2) 0.0039(3) 0.0004(2) 0.0008(2) -0.00106(19)
Si6 0.0067(2) 0.0047(2) 0.0053(3) 0.0001(2) 0.0003(2) 0.0009(2)
Si7 0.0077(3) 0.0035(2) 0.0085(4) 0.0014(2) -0.0007(2) 0.0017(2)
Si8 0.0065(3) 0.0056(3) 0.0047(3) 0.0008(2) -0.0004(2) 0.0019(2)
Si9 0.0060(2) 0.0058(2) 0.0046(3) -0.0003(2) 0.0016(2) 0.0005(2)
Si10 0.0061(3) 0.0078(3) 0.0054(3) 0.0007(2) -0.0011(2) 0.0021(2)
Si11 0.0067(3) 0.0051(3) 0.0066(3) -0.0008(2) -0.0003(2) 0.0005(2)
Si12 0.0040(3) 0.0060(3) 0.0078(3) 0.0003(2) -0.0001(2) 0.0002(2)
Si13 0.0056(2) 0.0063(2) 0.0038(3) -0.0003(2) -0.0001(2) 0.0010(2)
Si14 0.0060(3) 0.0062(3) 0.0058(3) 0.0006(2) 0.0019(2) 0.0001(2)
Si15 0.0063(3) 0.0043(3) 0.0082(3) 0.0003(2) -0.0017(2) 0.0001(2)
Si16 0.0068(3) 0.0036(2) 0.0049(3) 0.0011(2) -0.0007(2) -0.0013(2)
Si17 0.0044(2) 0.0061(2) 0.0059(3) 0.0006(2) 0.0004(2) 0.0005(2)
Si18 0.0046(3) 0.0058(3) 0.0074(3) -0.0001(2) -0.0010(2) 0.0013(2)
Si19 0.0065(2) 0.0035(2) 0.0063(3) 0.0006(2) 0.0013(2) 0.0015(2)
Si20 0.0041(2) 0.0070(3) 0.0058(3) 0.0008(2) 0.0000(2) -0.0012(2)
Si21 0.0048(2) 0.0056(3) 0.0053(3) 0.00036(19) -0.0008(2) -0.0015(2)
Si22 0.0073(2) 0.0053(2) 0.0052(3) -0.0004(2) -0.0019(2) -0.0003(2)
Si23 0.0053(2) 0.0045(2) 0.0065(3) -0.0002(2) -0.0012(2) 0.0015(2)
Si24 0.0080(3) 0.0041(2) 0.0063(3) -0.0013(2) -0.0002(2) -0.0015(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0016 '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'
O O -0.0041 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0699 0.0690 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 116.1(5) ?
C2 C1 C7 . . 123.0(5) ?
C6 C1 C7 . . 120.9(5) ?
C1 C2 H2 . . 119.0 ?
C3 C2 C1 . . 121.9(5) ?
C3 C2 H2 . . 119.0 ?
C2 C3 H3 . . 119.2 ?
C2 C3 C4 . . 121.6(5) ?
C4 C3 H3 . . 119.2 ?
C3 C4 C8 . . 121.0(5) ?
C5 C4 C3 . . 116.4(5) ?
C5 C4 C8 . . 122.6(5) ?
C4 C5 H5 . . 118.6 ?
C6 C5 C4 . . 122.9(4) ?
C6 C5 H5 . . 118.6 ?
C1 C6 H6 . . 119.5 ?
C5 C6 C1 . . 121.1(5) ?
C5 C6 H6 . . 119.5 ?
C1 C7 H7A . . 109.5 ?
C1 C7 H7B . . 109.5 ?
C1 C7 H7C . . 109.5 ?
H7A C7 H7B . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C4 C8 H8A . . 109.5 ?
C4 C8 H8B . . 109.5 ?
C4 C8 H8C . . 109.5 ?
H8A C8 H8B . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 C15 . . 121.9(7) ?
C14 C9 C10 . . 115.3(7) ?
C14 C9 C15 . . 122.7(7) ?
C9 C10 H10 . . 119.1 ?
C9 C10 C11 . . 121.7(6) ?
C11 C10 H10 . . 119.1 ?
C10 C11 H11 . . 119.0 ?
C12 C11 C10 . . 122.1(6) ?
C12 C11 H11 . . 119.0 ?
C11 C12 C13 . . 115.7(7) ?
C11 C12 C16 . . 119.3(7) ?
C13 C12 C16 . . 125.0(7) ?
C12 C13 H13 . . 118.8 ?
C14 C13 C12 . . 122.5(7) ?
C14 C13 H13 . . 118.8 ?
C9 C14 C13 . . 122.7(6) ?
C9 C14 H14 . . 118.7 ?
C13 C14 H14 . . 118.7 ?
C9 C15 H15A . . 109.5 ?
C9 C15 H15B . . 109.5 ?
C9 C15 H15C . . 109.5 ?
H15A C15 H15B . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C12 C16 H16A . . 109.5 ?
C12 C16 H16B . . 109.5 ?
C12 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
Si16 O1 Si5 . . 142.09(13) ?
Si7 O2 Si11 . 1_566 148.55(16) ?
Si13 O3 Si23 4_556 . 140.93(14) ?
Si21 O4 Si1 . . 149.75(15) ?
Si1 O5 Si13 . 2_554 151.47(14) ?
Si6 O6 Si19 . . 151.93(15) ?
Si5 O7 Si3 . . 155.15(15) ?
Si14 O8 Si19 . . 161.26(17) ?
Si6 O9 Si8 . . 137.81(13) ?
Si22 O10 Si3 2_564 . 150.07(13) ?
Si11 O11 Si16 2_565 . 149.92(13) ?
Si14 O12 Si3 . . 161.42(16) ?
Si18 O13 Si1 . . 158.97(16) ?
Si16 O14 Si24 . . 152.08(15) ?
Si9 O15 Si1 . . 160.95(15) ?
Si15 O16 Si23 . . 159.03(17) ?
Si21 O17 Si4 . . 170.69(17) ?
Si2 O18 Si24 . . 145.42(14) ?
Si10 O19 Si9 2_564 . 172.78(19) ?
Si14 O20 Si15 . 4_456 143.25(16) ?
Si24 O21 Si9 . 1_565 154.34(15) ?
Si18 O22 Si7 . 1_544 148.09(15) ?
Si7 O23 Si24 2_574 . 151.12(14) ?
Si13 O24 Si8 . . 169.20(16) ?
Si4 O25 Si20 3_655 . 156.04(16) ?
Si13 O26 Si17 . 2_564 170.40(17) ?
Si2 O27 Si23 . 3_656 149.55(16) ?
Si4 O28 Si15 . . 157.69(17) ?
Si2 O29 Si6 . 2_565 171.5(2) ?
Si20 O30 Si17 3_656 . 146.62(16) ?
Si18 O31 Si6 . . 166.55(19) ?
Si12 O32 Si20 . . 158.71(17) ?
Si2 O33 Si10 . . 153.45(17) ?
Si4 O34 Si22 . 4_556 162.25(18) ?
Si11 O35 Si21 . 3_655 141.42(14) ?
Si17 O36 Si10 . . 147.11(15) ?
Si17 O37 Si7 . . 161.20(19) ?
Si16 O38 Si14 . 2_565 150.11(14) ?
Si10 O39 Si8 . 1_565 145.09(13) ?
Si12 O40 Si23 . . 152.19(17) ?
Si11 O41 Si12 . . 151.79(16) ?
Si22 O42 Si5 . . 169.20(17) ?
Si3 O43 Si21 . 4_456 140.61(14) ?
Si19 O44 Si22 . . 155.70(16) ?
Si18 O45 Si15 . . 146.81(17) ?
Si20 O46 Si5 . . 149.61(14) ?
Si8 O47 Si9 . . 155.99(15) ?
Si19 O48 Si12 . . 153.85(16) ?
O4 Si1 O13 . . 111.27(12) ?
O5 Si1 O4 . . 108.75(11) ?
O5 Si1 O13 . . 108.39(11) ?
O5 Si1 O15 . . 111.20(12) ?
O15 Si1 O4 . . 107.18(12) ?
O15 Si1 O13 . . 110.06(12) ?
O18 Si2 O27 . . 108.40(12) ?
O18 Si2 O29 . . 111.21(14) ?
O18 Si2 O33 . . 108.64(12) ?
O27 Si2 O33 . . 110.09(13) ?
O29 Si2 O27 . . 109.65(14) ?
O29 Si2 O33 . . 108.84(14) ?
O7 Si3 O10 . . 110.49(11) ?
O7 Si3 O12 . . 108.10(12) ?
O7 Si3 O43 . . 110.13(11) ?
O12 Si3 O10 . . 111.22(11) ?
O12 Si3 O43 . . 109.23(12) ?
O43 Si3 O10 . . 107.67(10) ?
O25 Si4 O17 3_645 . 108.92(13) ?
O25 Si4 O28 3_645 . 108.06(13) ?
O25 Si4 O34 3_645 . 110.41(13) ?
O28 Si4 O17 . . 110.78(12) ?
O34 Si4 O17 . . 109.26(13) ?
O34 Si4 O28 . . 109.40(13) ?
O7 Si5 O1 . . 110.63(11) ?
O42 Si5 O1 . . 108.61(11) ?
O42 Si5 O7 . . 110.40(12) ?
O42 Si5 O46 . . 110.20(12) ?
O46 Si5 O1 . . 107.41(11) ?
O46 Si5 O7 . . 109.54(12) ?
O6 Si6 O9 . . 108.10(11) ?
O6 Si6 O31 . . 111.11(12) ?
O29 Si6 O6 2_564 . 109.85(14) ?
O29 Si6 O9 2_564 . 108.94(13) ?
O29 Si6 O31 2_564 . 109.30(13) ?
O31 Si6 O9 . . 109.49(13) ?
O2 Si7 O22 . 1_566 109.63(12) ?
O23 Si7 O2 2_575 . 111.28(11) ?
O23 Si7 O22 2_575 1_566 108.71(13) ?
O37 Si7 O2 . . 107.77(13) ?
O37 Si7 O22 . 1_566 110.17(14) ?
O37 Si7 O23 . 2_575 109.27(14) ?
O24 Si8 O9 . . 111.36(12) ?
O24 Si8 O39 . 1_545 110.03(12) ?
O24 Si8 O47 . . 108.54(12) ?
O39 Si8 O9 1_545 . 108.14(10) ?
O47 Si8 O9 . . 108.53(11) ?
O47 Si8 O39 . 1_545 110.23(11) ?
O15 Si9 O19 . . 109.91(12) ?
O15 Si9 O21 . 1_545 108.10(11) ?
O15 Si9 O47 . . 109.19(12) ?
O19 Si9 O21 . 1_545 110.27(13) ?
O19 Si9 O47 . . 110.70(12) ?
O21 Si9 O47 1_545 . 108.62(11) ?
O19 Si10 O33 2_565 . 109.46(14) ?
O19 Si10 O36 2_565 . 108.75(13) ?
O19 Si10 O39 2_565 . 111.99(12) ?
O33 Si10 O36 . . 110.71(14) ?
O39 Si10 O33 . . 107.15(11) ?
O39 Si10 O36 . . 108.79(12) ?
O2 Si11 O11 1_544 2_564 110.20(10) ?
O2 Si11 O35 1_544 . 108.42(11) ?
O35 Si11 O11 . 2_564 111.03(11) ?
O41 Si11 O2 . 1_544 110.36(12) ?
O41 Si11 O11 . 2_564 108.61(12) ?
O41 Si11 O35 . . 108.20(12) ?
O32 Si12 O41 . . 109.01(13) ?
O32 Si12 O48 . . 108.01(12) ?
O40 Si12 O32 . . 112.09(13) ?
O40 Si12 O41 . . 108.22(12) ?
O40 Si12 O48 . . 108.22(13) ?
O48 Si12 O41 . . 111.31(13) ?
O5 Si13 O3 2 4_456 108.81(11) ?
O24 Si13 O3 . 4_456 110.78(11) ?
O24 Si13 O5 . 2 109.74(13) ?
O24 Si13 O26 . . 108.86(13) ?
O26 Si13 O3 . 4_456 109.11(12) ?
O26 Si13 O5 . 2 109.53(12) ?
O8 Si14 O12 . . 108.88(13) ?
O8 Si14 O20 . . 108.56(13) ?
O8 Si14 O38 . 2_564 110.01(12) ?
O12 Si14 O20 . . 110.22(12) ?
O12 Si14 O38 . 2_564 109.66(11) ?
O38 Si14 O20 2_564 . 109.50(12) ?
O16 Si15 O20 . 4_556 111.26(12) ?
O16 Si15 O28 . . 107.67(13) ?
O16 Si15 O45 . . 110.36(12) ?
O20 Si15 O28 4_556 . 109.83(12) ?
O45 Si15 O20 . 4_556 108.05(12) ?
O45 Si15 O28 . . 109.68(12) ?
O1 Si16 O11 . . 109.70(11) ?
O1 Si16 O38 . . 109.65(10) ?
O14 Si16 O1 . . 108.14(11) ?
O14 Si16 O11 . . 110.51(10) ?
O14 Si16 O38 . . 110.57(11) ?
O38 Si16 O11 . . 108.27(11) ?
O26 Si17 O30 2_565 . 109.69(12) ?
O36 Si17 O26 . 2_565 110.72(13) ?
O36 Si17 O30 . . 107.97(12) ?
O37 Si17 O26 . 2_565 110.20(13) ?
O37 Si17 O30 . . 108.20(14) ?
O37 Si17 O36 . . 110.00(15) ?
O13 Si18 O22 . . 109.08(12) ?
O31 Si18 O13 . . 110.19(12) ?
O31 Si18 O22 . . 111.07(13) ?
O31 Si18 O45 . . 108.00(13) ?
O45 Si18 O13 . . 110.01(12) ?
O45 Si18 O22 . . 108.47(12) ?
O6 Si19 O8 . . 109.66(13) ?
O44 Si19 O6 . . 108.33(12) ?
O44 Si19 O8 . . 111.34(13) ?
O44 Si19 O48 . . 111.77(13) ?
O48 Si19 O6 . . 107.16(12) ?
O48 Si19 O8 . . 108.48(13) ?
O30 Si20 O25 3_646 . 109.45(12) ?
O30 Si20 O32 3_646 . 110.28(13) ?
O32 Si20 O25 . . 110.13(13) ?
O46 Si20 O25 . . 110.08(12) ?
O46 Si20 O30 . 3_646 107.97(11) ?
O46 Si20 O32 . . 108.90(12) ?
O4 Si21 O35 . 3_645 110.57(11) ?
O4 Si21 O43 . 4_556 108.22(11) ?
O17 Si21 O4 . . 109.97(12) ?
O17 Si21 O35 . 3_645 108.78(12) ?
O17 Si21 O43 . 4_556 109.78(12) ?
O43 Si21 O35 4_556 3_645 109.51(11) ?
O10 Si22 O34 2_565 4_456 108.28(12) ?
O10 Si22 O44 2_565 . 109.16(11) ?
O34 Si22 O44 4_456 . 111.53(13) ?
O42 Si22 O10 . 2_565 109.69(11) ?
O42 Si22 O34 . 4_456 110.08(13) ?
O42 Si22 O44 . . 108.08(12) ?
O16 Si23 O3 . . 108.58(12) ?
O16 Si23 O27 . 3_646 110.40(13) ?
O16 Si23 O40 . . 111.13(12) ?
O27 Si23 O3 3_646 . 110.29(11) ?
O27 Si23 O40 3_646 . 106.37(12) ?
O40 Si23 O3 . . 110.08(12) ?
O14 Si24 O18 . . 108.58(11) ?
O14 Si24 O23 . . 110.23(11) ?
O18 Si24 O23 . . 108.73(13) ?
O21 Si24 O14 . . 109.30(11) ?
O21 Si24 O18 . . 110.88(12) ?
O21 Si24 O23 . . 109.12(13) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.400(8) ?
C1 C6 . 1.408(6) ?
C1 C7 . 1.495(8) ?
C2 H2 . 0.9400 ?
C2 C3 . 1.378(9) ?
C3 H3 . 0.9400 ?
C3 C4 . 1.391(7) ?
C4 C5 . 1.387(6) ?
C4 C8 . 1.477(8) ?
C5 H5 . 0.9400 ?
C5 C6 . 1.367(6) ?
C6 H6 . 0.9400 ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C7 H7C . 0.9700 ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C8 H8C . 0.9700 ?
C9 C10 . 1.400(9) ?
C9 C14 . 1.365(9) ?
C9 C15 . 1.476(10) ?
C10 H10 . 0.9400 ?
C10 C11 . 1.408(10) ?
C11 H11 . 0.9400 ?
C11 C12 . 1.364(9) ?
C12 C13 . 1.390(8) ?
C12 C16 . 1.479(10) ?
C13 H13 . 0.9400 ?
C13 C14 . 1.385(9) ?
C14 H14 . 0.9400 ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C15 H15C . 0.9700 ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C16 H16C . 0.9700 ?
O1 Si5 . 1.6007(18) ?
O1 Si16 . 1.598(2) ?
O2 Si7 . 1.5993(19) ?
O2 Si11 1_566 1.6042(19) ?
O3 Si13 4_556 1.6061(19) ?
O3 Si23 . 1.611(2) ?
O4 Si1 . 1.6037(18) ?
O4 Si21 . 1.5988(18) ?
O5 Si1 . 1.595(2) ?
O5 Si13 2_554 1.602(2) ?
O6 Si6 . 1.5917(18) ?
O6 Si19 . 1.5941(19) ?
O7 Si3 . 1.602(2) ?
O7 Si5 . 1.600(2) ?
O8 Si14 . 1.597(2) ?
O8 Si19 . 1.597(2) ?
O9 Si6 . 1.601(2) ?
O9 Si8 . 1.6047(18) ?
O10 Si3 . 1.606(2) ?
O10 Si22 2_564 1.5980(19) ?
O11 Si11 2_565 1.607(2) ?
O11 Si16 . 1.612(2) ?
O12 Si3 . 1.603(2) ?
O12 Si14 . 1.599(2) ?
O13 Si1 . 1.606(2) ?
O13 Si18 . 1.597(2) ?
O14 Si16 . 1.5932(18) ?
O14 Si24 . 1.5950(19) ?
O15 Si1 . 1.596(2) ?
O15 Si9 . 1.5915(19) ?
O16 Si15 . 1.595(2) ?
O16 Si23 . 1.597(2) ?
O17 Si4 . 1.597(2) ?
O17 Si21 . 1.593(2) ?
O18 Si2 . 1.585(2) ?
O18 Si24 . 1.604(2) ?
O19 Si9 . 1.596(2) ?
O19 Si10 2_564 1.596(2) ?
O20 Si14 . 1.602(2) ?
O20 Si15 4_456 1.603(2) ?
O21 Si9 1_565 1.5990(19) ?
O21 Si24 . 1.590(2) ?
O22 Si7 1_544 1.604(2) ?
O22 Si18 . 1.598(2) ?
O23 Si7 2_574 1.597(2) ?
O23 Si24 . 1.606(2) ?
O24 Si8 . 1.595(2) ?
O24 Si13 . 1.590(2) ?
O25 Si4 3_655 1.587(2) ?
O25 Si20 . 1.605(2) ?
O26 Si13 . 1.597(2) ?
O26 Si17 2_564 1.599(2) ?
O27 Si2 . 1.592(2) ?
O27 Si23 3_656 1.598(2) ?
O28 Si4 . 1.596(2) ?
O28 Si15 . 1.603(2) ?
O29 Si2 . 1.588(2) ?
O29 Si6 2_565 1.590(2) ?
O30 Si17 . 1.5997(18) ?
O30 Si20 3_656 1.5934(19) ?
O31 Si6 . 1.594(2) ?
O31 Si18 . 1.593(2) ?
O32 Si12 . 1.590(2) ?
O32 Si20 . 1.602(2) ?
O33 Si2 . 1.593(2) ?
O33 Si10 . 1.597(2) ?
O34 Si4 . 1.590(2) ?
O34 Si22 4_556 1.599(2) ?
O35 Si11 . 1.604(2) ?
O35 Si21 3_655 1.6075(19) ?
O36 Si10 . 1.601(2) ?
O36 Si17 . 1.592(2) ?
O37 Si7 . 1.585(2) ?
O37 Si17 . 1.584(2) ?
O38 Si14 2_565 1.601(2) ?
O38 Si16 . 1.601(2) ?
O39 Si8 1_565 1.603(2) ?
O39 Si10 . 1.5975(19) ?
O40 Si12 . 1.590(2) ?
O40 Si23 . 1.600(2) ?
O41 Si11 . 1.595(2) ?
O41 Si12 . 1.602(2) ?
O42 Si5 . 1.594(2) ?
O42 Si22 . 1.591(2) ?
O43 Si3 . 1.6036(19) ?
O43 Si21 4_456 1.606(2) ?
O44 Si19 . 1.591(2) ?
O44 Si22 . 1.604(2) ?
O45 Si15 . 1.601(2) ?
O45 Si18 . 1.596(2) ?
O46 Si5 . 1.5987(19) ?
O46 Si20 . 1.5923(19) ?
O47 Si8 . 1.5998(19) ?
O47 Si9 . 1.6031(19) ?
O48 Si12 . 1.598(2) ?
O48 Si19 . 1.593(2) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
C1 O3 3.4990(10) . 1_555 yes
C2 O28 3.4890(10) . 1_555 yes
C3 O6 3.3260(10) . . yes
C3 O9 3.3840(10) . . yes
C3 O44 3.4110(10) . . yes
C4 O39 3.4940(10) . 1_555 yes
C5 O39 3.4280(10) . 1_555 yes
C5 O19 3.4400(10) . 2_555 yes
C5 O21 3.3150(10) . 2_555 yes
C5 O14 3.1510(10) . 2_555 yes
C6 O21 3.3190(10) . 2_555 yes
C6 O1 3.4390(10) . 1_555 yes
C6 O14 3.3050(10) . 2_555 yes
C10 O48 3.8300(10) . 2_555 yes
C11 O31 3.6840(10) . 2_555 yes
C11 O45 3.6840(10) . 2_555 yes
C13 O46 3.4020(10) . 2_555 yes
C14 O15 3.8970(10) . 2_555 yes
C14 O21 3.4810(10) . 2_555 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 C2 C3 C4 . . . . 1.1(8) ?
C2 C1 C6 C5 . . . . 1.0(7) ?
C2 C3 C4 C5 . . . . 0.6(7) ?
C2 C3 C4 C8 . . . . -180.0(5) ?
C3 C4 C5 C6 . . . . -1.5(6) ?
C4 C5 C6 C1 . . . . 0.7(7) ?
C6 C1 C2 C3 . . . . -1.8(7) ?
C7 C1 C2 C3 . . . . 177.7(5) ?
C7 C1 C6 C5 . . . . -178.5(5) ?
C8 C4 C5 C6 . . . . 179.1(5) ?
C9 C10 C11 C12 . . . . -1.4(9) ?
C10 C9 C14 C13 . . . . 0.0(9) ?
C10 C11 C12 C13 . . . . 1.5(8) ?
C10 C11 C12 C16 . . . . -179.3(6) ?
C11 C12 C13 C14 . . . . -0.9(8) ?
C12 C13 C14 C9 . . . . 0.2(9) ?
C14 C9 C10 C11 . . . . 0.6(8) ?
C15 C9 C10 C11 . . . . 179.7(6) ?
C15 C9 C14 C13 . . . . -179.2(6) ?
C16 C12 C13 C14 . . . . 179.9(6) ?
Si1 O4 Si21 O17 . . . . 34.4(3) ?
Si1 O4 Si21 O35 . . . 3_645 -85.8(3) ?
Si1 O4 Si21 O43 . . . 4_556 154.3(3) ?
Si1 O13 Si18 O22 . . . . 180.0(4) ?
Si1 O13 Si18 O31 . . . . -57.8(5) ?
Si1 O13 Si18 O45 . . . . 61.1(5) ?
Si1 O15 Si9 O19 . . . . 34.0(5) ?
Si1 O15 Si9 O21 . . . 1_545 154.4(5) ?
Si1 O15 Si9 O47 . . . . -87.6(5) ?
Si2 O18 Si24 O14 . . . . -159.6(3) ?
Si2 O18 Si24 O21 . . . . 80.3(3) ?
Si2 O18 Si24 O23 . . . . -39.7(3) ?
Si2 O33 Si10 O19 . . . 2_565 -61.0(4) ?
Si2 O33 Si10 O36 . . . . 58.9(4) ?
Si2 O33 Si10 O39 . . . . 177.4(4) ?
Si3 O7 Si5 O1 . . . . -126.7(3) ?
Si3 O7 Si5 O42 . . . . -6.5(4) ?
Si3 O7 Si5 O46 . . . . 115.0(4) ?
Si3 O12 Si14 O8 . . . . 139.6(5) ?
Si3 O12 Si14 O20 . . . . -101.5(5) ?
Si3 O12 Si14 O38 . . . 2_564 19.2(6) ?
Si4 O25 Si20 O30 3_655 . . 3_646 164.7(4) ?
Si4 O25 Si20 O32 3_655 . . . 43.3(4) ?
Si4 O25 Si20 O46 3_655 . . . -76.7(4) ?
Si4 O28 Si15 O16 . . . . -179.5(4) ?
Si4 O28 Si15 O20 . . . 4_556 59.2(5) ?
Si4 O28 Si15 O45 . . . . -59.4(5) ?
Si5 O1 Si16 O11 . . . . -51.5(2) ?
Si5 O1 Si16 O14 . . . . -172.1(2) ?
Si5 O1 Si16 O38 . . . . 67.3(2) ?
Si5 O7 Si3 O10 . . . . -145.9(3) ?
Si5 O7 Si3 O12 . . . . -24.0(4) ?
Si5 O7 Si3 O43 . . . . 95.2(4) ?
Si5 O42 Si22 O10 . . . 2_565 -159.7(9) ?
Si5 O42 Si22 O34 . . . 4_456 -40.7(9) ?
Si5 O42 Si22 O44 . . . . 81.4(9) ?
Si5 O46 Si20 O25 . . . . 92.3(3) ?
Si5 O46 Si20 O30 . . . 3_646 -148.3(3) ?
Si5 O46 Si20 O32 . . . . -28.5(3) ?
Si6 O6 Si19 O8 . . . . 63.9(4) ?
Si6 O6 Si19 O44 . . . . -174.4(3) ?
Si6 O6 Si19 O48 . . . . -53.6(4) ?
Si6 O9 Si8 O24 . . . . -72.4(2) ?
Si6 O9 Si8 O39 . . . 1_545 166.6(2) ?
Si6 O9 Si8 O47 . . . . 47.0(2) ?
Si6 O31 Si18 O13 . . . . -93.5(7) ?
Si6 O31 Si18 O22 . . . . 27.5(8) ?
Si6 O31 Si18 O45 . . . . 146.3(7) ?
Si7 O22 Si18 O13 1_544 . . . 39.6(4) ?
Si7 O22 Si18 O31 1_544 . . . -82.1(3) ?
Si7 O22 Si18 O45 1_544 . . . 159.4(3) ?
Si7 O23 Si24 O14 2_574 . . . -11.7(4) ?
Si7 O23 Si24 O18 2_574 . . . -130.6(4) ?
Si7 O23 Si24 O21 2_574 . . . 108.3(4) ?
Si7 O37 Si17 O26 . . . 2_565 -26.9(7) ?
Si7 O37 Si17 O30 . . . . -146.8(6) ?
Si7 O37 Si17 O36 . . . . 95.5(6) ?
Si8 O9 Si6 O6 . . . . 154.8(2) ?
Si8 O9 Si6 O29 . . . 2_564 35.5(3) ?
Si8 O9 Si6 O31 . . . . -84.0(2) ?
Si8 O24 Si13 O3 . . . 4_456 9.0(10) ?
Si8 O24 Si13 O5 . . . 2 -111.2(10) ?
Si8 O24 Si13 O26 . . . . 129.0(10) ?
Si8 O39 Si10 O19 1_565 . . 2_565 -92.1(3) ?
Si8 O39 Si10 O33 1_565 . . . 28.0(3) ?
Si8 O39 Si10 O36 1_565 . . . 147.7(2) ?
Si8 O47 Si9 O15 . . . . 138.2(3) ?
Si8 O47 Si9 O19 . . . . 17.1(4) ?
Si8 O47 Si9 O21 . . . 1_545 -104.1(4) ?
Si9 O15 Si1 O4 . . . . 165.1(5) ?
Si9 O15 Si1 O5 . . . . -76.2(5) ?
Si9 O15 Si1 O13 . . . . 43.9(5) ?
Si9 O21 Si24 O14 1_565 . . . 141.1(3) ?
Si9 O21 Si24 O18 1_565 . . . -99.2(4) ?
Si9 O21 Si24 O23 1_565 . . . 20.5(4) ?
Si9 O47 Si8 O9 . . . . -100.6(4) ?
Si9 O47 Si8 O24 . . . . 20.6(4) ?
Si9 O47 Si8 O39 . . . 1_545 141.2(3) ?
Si10 O33 Si2 O18 . . . . -177.8(4) ?
Si10 O33 Si2 O27 . . . . -59.2(4) ?
Si10 O33 Si2 O29 . . . . 61.0(4) ?
Si10 O36 Si17 O26 . . . 2_565 36.0(4) ?
Si10 O36 Si17 O30 . . . . 156.1(3) ?
Si10 O36 Si17 O37 . . . . -86.0(4) ?
Si11 O2 Si7 O22 1_566 . . 1_566 -56.5(3) ?
Si11 O2 Si7 O23 1_566 . . 2_575 63.8(3) ?
Si11 O2 Si7 O37 1_566 . . . -176.4(3) ?
Si11 O11 Si16 O1 2_565 . . . -95.1(3) ?
Si11 O11 Si16 O14 2_565 . . . 24.1(3) ?
Si11 O11 Si16 O38 2_565 . . . 145.3(3) ?
Si11 O41 Si12 O32 . . . . -92.7(4) ?
Si11 O41 Si12 O40 . . . . 145.1(3) ?
Si11 O41 Si12 O48 . . . . 26.3(4) ?
Si12 O32 Si20 O25 . . . . 71.4(5) ?
Si12 O32 Si20 O30 . . . 3_646 -49.5(5) ?
Si12 O32 Si20 O46 . . . . -167.8(5) ?
Si12 O40 Si23 O3 . . . . 33.2(4) ?
Si12 O40 Si23 O16 . . . . -87.2(4) ?
Si12 O40 Si23 O27 . . . 3_646 152.7(3) ?
Si12 O41 Si11 O2 . . . 1_544 -93.5(3) ?
Si12 O41 Si11 O11 . . . 2_564 27.4(4) ?
Si12 O41 Si11 O35 . . . . 148.0(3) ?
Si12 O48 Si19 O6 . . . . -170.7(4) ?
Si12 O48 Si19 O8 . . . . 71.0(4) ?
Si12 O48 Si19 O44 . . . . -52.2(5) ?
Si13 O3 Si23 O16 4_556 . . . -171.0(2) ?
Si13 O3 Si23 O27 4_556 . . 3_646 -49.9(2) ?
Si13 O3 Si23 O40 4_556 . . . 67.2(2) ?
Si13 O5 Si1 O4 2_554 . . . -139.4(3) ?
Si13 O5 Si1 O13 2_554 . . . -18.3(3) ?
Si13 O5 Si1 O15 2_554 . . . 102.8(3) ?
Si13 O24 Si8 O9 . . . . -10.5(10) ?
Si13 O24 Si8 O39 . . . 1_545 109.4(10) ?
Si13 O24 Si8 O47 . . . . -129.9(10) ?
Si14 O8 Si19 O6 . . . . 143.8(5) ?
Si14 O8 Si19 O44 . . . . 23.9(6) ?
Si14 O8 Si19 O48 . . . . -99.4(6) ?
Si14 O12 Si3 O7 . . . . -136.9(5) ?
Si14 O12 Si3 O10 . . . . -15.4(6) ?
Si14 O12 Si3 O43 . . . . 103.3(5) ?
Si14 O38 Si16 O1 2_565 . . . -157.8(3) ?
Si14 O38 Si16 O11 2_565 . . . -38.1(3) ?
Si14 O38 Si16 O14 2_565 . . . 83.1(3) ?
Si15 O16 Si23 O3 . . . . 173.4(5) ?
Si15 O16 Si23 O27 . . . 3_646 52.4(5) ?
Si15 O16 Si23 O40 . . . . -65.4(5) ?
Si15 O20 Si14 O8 4_456 . . . 54.9(3) ?
Si15 O20 Si14 O12 4_456 . . . -64.3(3) ?
Si15 O20 Si14 O38 4_456 . . 2_564 175.0(2) ?
Si15 O28 Si4 O17 . . . . 5.7(5) ?
Si15 O28 Si4 O25 . . . 3_645 124.9(4) ?
Si15 O28 Si4 O34 . . . . -114.9(4) ?
Si15 O45 Si18 O13 . . . . 85.9(3) ?
Si15 O45 Si18 O22 . . . . -33.3(3) ?
Si15 O45 Si18 O31 . . . . -153.8(3) ?
Si16 O1 Si5 O7 . . . . 96.5(2) ?
Si16 O1 Si5 O42 . . . . -24.8(3) ?
Si16 O1 Si5 O46 . . . . -144.0(2) ?
Si16 O14 Si24 O18 . . . . 59.2(3) ?
Si16 O14 Si24 O21 . . . . -179.7(3) ?
Si16 O14 Si24 O23 . . . . -59.8(3) ?
Si17 O36 Si10 O19 . . . 2_565 34.2(4) ?
Si17 O36 Si10 O33 . . . . -86.1(4) ?
Si17 O36 Si10 O39 . . . . 156.4(3) ?
Si17 O37 Si7 O2 . . . . -156.0(6) ?
Si17 O37 Si7 O22 . . . 1_566 84.4(7) ?
Si17 O37 Si7 O23 . . . 2_575 -35.0(7) ?
Si18 O13 Si1 O4 . . . . -66.1(5) ?
Si18 O13 Si1 O5 . . . . 174.4(4) ?
Si18 O13 Si1 O15 . . . . 52.6(5) ?
Si18 O31 Si6 O6 . . . . -85.1(7) ?
Si18 O31 Si6 O9 . . . . 155.6(7) ?
Si18 O31 Si6 O29 . . . 2_564 36.3(8) ?
Si18 O45 Si15 O16 . . . . 76.3(3) ?
Si18 O45 Si15 O20 . . . 4_556 -161.9(3) ?
Si18 O45 Si15 O28 . . . . -42.2(3) ?
Si19 O6 Si6 O9 . . . . 175.5(3) ?
Si19 O6 Si6 O29 . . . 2_564 -65.7(4) ?
Si19 O6 Si6 O31 . . . . 55.3(4) ?
Si19 O8 Si14 O12 . . . . 11.0(6) ?
Si19 O8 Si14 O20 . . . . -109.0(6) ?
Si19 O8 Si14 O38 . . . 2_564 131.2(5) ?
Si19 O44 Si22 O10 . . . 2_565 179.1(4) ?
Si19 O44 Si22 O34 . . . 4_456 59.5(4) ?
Si19 O44 Si22 O42 . . . . -61.6(4) ?
Si19 O48 Si12 O32 . . . . 9.7(5) ?
Si19 O48 Si12 O40 . . . . 131.2(4) ?
Si19 O48 Si12 O41 . . . . -110.0(4) ?
Si20 O30 Si17 O26 3_656 . . 2_565 -33.1(3) ?
Si20 O30 Si17 O36 3_656 . . . -153.9(3) ?
Si20 O30 Si17 O37 3_656 . . . 87.1(3) ?
Si20 O32 Si12 O40 . . . . 53.8(5) ?
Si20 O32 Si12 O41 . . . . -66.0(5) ?
Si20 O32 Si12 O48 . . . . 172.9(5) ?
Si20 O46 Si5 O1 . . . . -179.2(3) ?
Si20 O46 Si5 O7 . . . . -59.0(3) ?
Si20 O46 Si5 O42 . . . . 62.7(3) ?
Si21 O4 Si1 O5 . . . . 52.5(3) ?
Si21 O4 Si1 O13 . . . . -66.8(3) ?
Si21 O4 Si1 O15 . . . . 172.8(3) ?
Si21 O35 Si11 O2 3_655 . . 1_544 179.5(2) ?
Si21 O35 Si11 O11 3_655 . . 2_564 58.3(2) ?
Si21 O35 Si11 O41 3_655 . . . -60.8(2) ?
Si21 O43 Si3 O7 4_456 . . . -60.1(2) ?
Si21 O43 Si3 O10 4_456 . . . 179.3(2) ?
Si21 O43 Si3 O12 4_456 . . . 58.4(2) ?
Si22 O10 Si3 O7 2_564 . . . 46.1(3) ?
Si22 O10 Si3 O12 2_564 . . . -74.0(3) ?
Si22 O10 Si3 O43 2_564 . . . 166.4(3) ?
Si22 O34 Si4 O17 4_556 . . . -56.2(6) ?
Si22 O34 Si4 O25 4_556 . . 3_645 -176.0(5) ?
Si22 O34 Si4 O28 4_556 . . . 65.2(6) ?
Si22 O42 Si5 O1 . . . . 117.1(9) ?
Si22 O42 Si5 O7 . . . . -4.4(9) ?
Si22 O42 Si5 O46 . . . . -125.5(9) ?
Si22 O44 Si19 O6 . . . . -133.9(4) ?
Si22 O44 Si19 O8 . . . . -13.3(5) ?
Si22 O44 Si19 O48 . . . . 108.2(4) ?
Si23 O16 Si15 O20 . . . 4_556 -52.8(5) ?
Si23 O16 Si15 O28 . . . . -173.2(5) ?
Si23 O16 Si15 O45 . . . . 67.1(5) ?
Si23 O27 Si2 O18 3_656 . . . -123.4(3) ?
Si23 O27 Si2 O29 3_656 . . . -1.8(4) ?
Si23 O27 Si2 O33 3_656 . . . 117.9(3) ?
Si23 O40 Si12 O32 . . . . -108.7(3) ?
Si23 O40 Si12 O41 . . . . 11.5(4) ?
Si23 O40 Si12 O48 . . . . 132.3(3) ?
Si24 O14 Si16 O1 . . . . 176.6(3) ?
Si24 O14 Si16 O11 . . . . 56.5(3) ?
Si24 O14 Si16 O38 . . . . -63.3(3) ?
Si24 O18 Si2 O27 . . . . -160.7(3) ?
Si24 O18 Si2 O29 . . . . 78.7(3) ?
Si24 O18 Si2 O33 . . . . -41.1(3) ?