#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:14:39 +0300 (Fri, 05 May 2023) $
#$Revision: 283445 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/92/7159282.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_7159282
loop_
_publ_author_name
'Yang, Lin-Feng'
'Zhang, Ming'
'Shimadate, Yuna'
'Kato, Atsushi'
'Hou, Tian-Yang Liu'
'Li, Yi-Xian'
'Jia, Yue-Mei'
'Fleet, George W. J.'
'Yu, Chu-Yi'
_publ_section_title
;
 Design and synthesis of iso-allo-DNJ and L-isoDALDP derivatives:
 pursuit of potent and selective inhibitors of α-glucosidase.
;
_journal_issue                   16
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3453
_journal_page_last               3464
_journal_paper_doi               10.1039/d3ob00404j
_journal_volume                  21
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C33 H41 N O6 Si'
_chemical_formula_sum            'C33 H41 N O6 Si'
_chemical_formula_weight         575.76
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2bl9v3
_audit_creation_date             2019-08-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-03-28 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.3990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.55970(10)
_cell_length_b                   10.58310(10)
_cell_length_c                   13.69520(10)
_cell_measurement_reflns_used    26251
_cell_measurement_temperature    169.99(13)
_cell_measurement_theta_max      74.7170
_cell_measurement_theta_min      3.3840
_cell_volume                     1589.79(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -34.00   0.50    0.05    --  -47.20 -34.00 -71.00  176
  2  ω     34.00 122.00   0.50    0.05    --   47.20  34.00  86.00  176
  3  ω    -26.00  60.00   0.50    0.05    --   47.20 -34.00 -71.00  172
  4  ω   -112.00 -24.00   0.50    0.05    --  -99.00  34.00  86.00  176
  5  ω   -168.00 -86.00   0.50    0.05    --  -99.00 -34.00 -71.00  164
  6  ω     90.00 169.00   0.50    0.05    --  103.25  34.00  86.00  158
  7  ω     29.00 116.00   0.50    0.05    --  103.25 -34.00 -71.00  174
  8  ω   -120.00 -32.00   0.50    0.05    --  -47.20 -57.00-150.00  176
  9  ω    -60.00  27.00   0.50    0.05    --  -47.20  34.00  86.00  174
 10  ω     35.00 120.00   0.50    0.05    --   47.20  38.00 150.00  170
 11  ω     25.00 120.00   0.50    0.05    --   47.20  77.00-180.00  190
 12  ω     25.00 120.00   0.50    0.05    --   47.20  77.00-150.00  190
 13  ω     16.00  95.00   0.50    0.05    --   47.20-125.00-150.00  158
 14  ω   -168.00 -76.00   0.50    0.05    --  -99.00 -77.00-140.38  184
 15  ω   -168.00 -86.00   0.50    0.05    --  -99.00 -52.00 135.43  164
 16  ω   -112.00 -76.00   0.50    0.05    --  -99.00 -76.00-179.60   72
 17  ω   -106.00 -80.00   0.50    0.05    --  -99.00 -68.00-121.19   52
 18  ω   -109.00 -83.00   0.50    0.05    --  -99.00 -63.00-141.35   52
 19  ω   -106.00 -79.00   0.50    0.05    --  -99.00 -69.00-157.13   54
 20  ω   -110.00 -84.00   0.50    0.05    --  -99.00 -61.00-120.00   52
 21  ω   -112.00 -87.00   0.50    0.05    --  -99.00 -61.00 136.95   50
 22  ω   -107.00 -29.00   0.50    0.05    --  -99.00  45.00 -90.00  156
 23  ω   -106.00 -73.00   0.50    0.05    --  -99.00 -83.00 164.97   66
 24  ω   -168.00 -77.00   0.50    0.05    --  -99.00 -74.00 168.98  182
 25  ω   -115.00 -78.00   0.50    0.05    --  -99.00 -76.00 176.27   74
 26  ω   -104.00 -77.00   0.50    0.05    --  -99.00 -77.00-150.00   54
 27  ω   -102.00 -76.00   0.50    0.05    --  -99.00 -80.00-167.25   52
 28  ω    -98.00 -73.00   0.50    0.05    --  -99.00 -83.00-125.51   50
 29  ω   -149.00-123.00   0.50    0.05    --  -99.00 -76.00 176.27   52
 30  ω    -99.00 -73.00   0.50    0.05    --  -99.00 -83.00-152.95   52
 31  ω   -167.00 -89.00   0.50    0.05    --  -99.00 -47.00-130.53  156
 32  ω   -166.00 -88.00   0.50    0.05    --  -99.00 -55.00-109.37  156
 33  ω   -107.00 -80.00   0.50    0.05    --  -99.00 -68.00-125.72   54
 34  ω   -110.00 -84.00   0.50    0.05    --  -99.00 -55.00-163.75   52
 35  ω   -167.00 -86.00   0.50    0.05    --  -99.00 -47.00 177.94  162
 36  ω   -103.00 -77.00   0.50    0.05    --  -99.00 -80.00-161.04   52
 37  ω   -113.00 -24.00   0.50    0.05    --  -99.00  15.00 -90.00  178
 38  ω   -102.00 -77.00   0.50    0.05    --  -99.00 -77.00-120.00   50
 39  ω   -102.00 -77.00   0.50    0.05    --  -99.00 -77.00 -90.00   50
 40  ω     33.00 115.00   0.50    0.05    --  103.25 -45.00-180.00  164
 41  ω     33.00  99.00   0.50    0.05    --  103.25 -45.00  30.00  132
 42  ω     31.00 113.00   0.50    0.05    --  103.25-125.00-180.00  164
 43  ω     89.00 116.00   0.50    0.05    --  103.25 -45.00  60.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1111294000
_diffrn_orient_matrix_UB_12      0.0624839000
_diffrn_orient_matrix_UB_13      0.0193939000
_diffrn_orient_matrix_UB_21      -0.0645920000
_diffrn_orient_matrix_UB_22      0.0074343000
_diffrn_orient_matrix_UB_23      -0.1169068000
_diffrn_orient_matrix_UB_31      -0.0566228000
_diffrn_orient_matrix_UB_32      -0.1312855000
_diffrn_orient_matrix_UB_33      0.0024773000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30069
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.252
_diffrn_reflns_theta_min         3.401
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'lustrous light colourless'
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 2706 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6247
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0427P)²+0.3043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                6074
_reflns_number_total             6247
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00404j2.cif
_cod_data_source_block           tx1201
_cod_depositor_comments
'Adding full bibliography for 7159278--7159282.cif.'
_cod_database_code               7159282
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNOSi
_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.
;
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C3(H3A)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C9(H9A,H9B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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 1.294
_oxdiff_exptl_absorpt_empirical_full_min 0.806
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
Si1 Si 0.51966(4) 0.50043(6) 0.26679(4) 0.02841(12) Uani 1 1 d . . . . .
O1 O 1.02257(11) 0.48731(13) 0.47550(11) 0.0296(3) Uani 1 1 d . . . . .
O2 O 0.95188(11) 0.67881(12) 0.41148(11) 0.0290(3) Uani 1 1 d . . . . .
O3 O 0.78118(13) 0.82026(14) 0.47855(14) 0.0377(4) Uani 1 1 d . . . . .
H3 H 0.841388 0.860068 0.476888 0.057 Uiso 1 1 calc GR . . . .
O4 O 0.64964(12) 0.54160(14) 0.35353(10) 0.0316(3) Uani 1 1 d . . . . .
O5 O 1.08947(17) 0.43382(17) 0.75282(14) 0.0511(5) Uani 1 1 d . . . . .
O6 O 1.11322(16) 0.64613(19) 0.77958(13) 0.0511(4) Uani 1 1 d . . . . .
N1 N 0.95585(16) 0.56865(17) 0.64963(13) 0.0331(4) Uani 1 1 d . . . . .
C1 C 0.89854(15) 0.48703(18) 0.47377(14) 0.0244(3) Uani 1 1 d . . . . .
H1 H 0.852776 0.420680 0.427698 0.029 Uiso 1 1 calc R . . . .
C2 C 0.85009(16) 0.61891(18) 0.43155(14) 0.0247(4) Uani 1 1 d . . . . .
C3 C 0.81582(17) 0.69612(19) 0.51270(16) 0.0292(4) Uani 1 1 d . . . . .
H3A H 0.745025 0.655265 0.523974 0.035 Uiso 1 1 calc R . . . .
C4 C 0.91786(19) 0.6970(2) 0.61527(17) 0.0340(4) Uani 1 1 d . . . . .
H4A H 0.986973 0.743640 0.608108 0.041 Uiso 1 1 calc R . . . .
H4B H 0.889994 0.739460 0.666508 0.041 Uiso 1 1 calc R . . . .
C5 C 0.89796(18) 0.46362(18) 0.58274(15) 0.0287(4) Uani 1 1 d . . . . .
H5A H 0.814625 0.454129 0.583067 0.034 Uiso 1 1 calc R . . . .
H5B H 0.941360 0.385914 0.608527 0.034 Uiso 1 1 calc R . . . .
C6 C 1.04013(17) 0.58511(18) 0.41000(16) 0.0294(4) Uani 1 1 d . . . . .
C7 C 1.16622(19) 0.6386(2) 0.4585(2) 0.0452(6) Uani 1 1 d . . . . .
H7A H 1.182841 0.700238 0.413234 0.068 Uiso 1 1 calc GR . . . .
H7B H 1.225160 0.571739 0.470268 0.068 Uiso 1 1 calc GR . . . .
H7C H 1.170908 0.677875 0.522808 0.068 Uiso 1 1 calc GR . . . .
C8 C 1.0204(2) 0.5353(2) 0.30192(19) 0.0427(5) Uani 1 1 d . . . . .
H8A H 0.946155 0.487364 0.279933 0.064 Uiso 1 1 calc GR . . . .
H8B H 1.087603 0.482090 0.301738 0.064 Uiso 1 1 calc GR . . . .
H8C H 1.015005 0.604951 0.255783 0.064 Uiso 1 1 calc GR . . . .
C9 C 0.74326(17) 0.6130(2) 0.33231(15) 0.0294(4) Uani 1 1 d . . . . .
H9A H 0.714393 0.697494 0.309802 0.035 Uiso 1 1 calc R . . . .
H9B H 0.767936 0.572680 0.278431 0.035 Uiso 1 1 calc R . . . .
C10 C 0.55113(19) 0.4617(2) 0.14417(16) 0.0352(5) Uani 1 1 d . . . . .
C11 C 0.6417(2) 0.3730(3) 0.1447(2) 0.0481(6) Uani 1 1 d . . . . .
H11 H 0.683720 0.332703 0.205974 0.058 Uiso 1 1 calc R . . . .
C12 C 0.6700(3) 0.3440(3) 0.0561(2) 0.0622(8) Uani 1 1 d . . . . .
H12 H 0.730297 0.285008 0.057917 0.075 Uiso 1 1 calc R . . . .
C13 C 0.6076(3) 0.4038(4) -0.0346(2) 0.0706(10) Uani 1 1 d . . . . .
H13 H 0.624773 0.383642 -0.094619 0.085 Uiso 1 1 calc R . . . .
C14 C 0.5201(3) 0.4931(4) -0.03722(19) 0.0656(8) Uani 1 1 d . . . . .
H14 H 0.479488 0.533897 -0.098613 0.079 Uiso 1 1 calc R . . . .
C15 C 0.4924(2) 0.5222(3) 0.05199(17) 0.0471(6) Uani 1 1 d . . . . .
H15 H 0.433596 0.583139 0.049750 0.057 Uiso 1 1 calc R . . . .
C16 C 0.40925(18) 0.6351(2) 0.24737(15) 0.0332(4) Uani 1 1 d . . . . .
C17 C 0.29019(19) 0.6276(3) 0.17814(17) 0.0405(5) Uani 1 1 d . . . . .
H17 H 0.266829 0.555700 0.137617 0.049 Uiso 1 1 calc R . . . .
C18 C 0.2068(2) 0.7243(3) 0.16872(19) 0.0468(6) Uani 1 1 d . . . . .
H18 H 0.128432 0.716729 0.122669 0.056 Uiso 1 1 calc R . . . .
C19 C 0.2400(2) 0.8320(3) 0.2276(2) 0.0511(7) Uani 1 1 d . . . . .
H19 H 0.183972 0.896949 0.221411 0.061 Uiso 1 1 calc R . . . .
C20 C 0.3570(3) 0.8433(3) 0.29599(19) 0.0505(6) Uani 1 1 d . . . . .
H20 H 0.380080 0.916252 0.335248 0.061 Uiso 1 1 calc R . . . .
C21 C 0.4400(2) 0.7449(3) 0.30560(17) 0.0401(5) Uani 1 1 d . . . . .
H21 H 0.517969 0.752814 0.352257 0.048 Uiso 1 1 calc R . . . .
C22 C 0.4662(2) 0.3627(3) 0.3287(2) 0.0453(6) Uani 1 1 d . . . . .
C23 C 0.3459(3) 0.3099(4) 0.2593(3) 0.0728(10) Uani 1 1 d . . . . .
H23A H 0.284201 0.374001 0.246602 0.109 Uiso 1 1 calc GR . . . .
H23B H 0.322282 0.238826 0.292264 0.109 Uiso 1 1 calc GR . . . .
H23C H 0.355374 0.283410 0.195186 0.109 Uiso 1 1 calc GR . . . .
C24 C 0.4466(4) 0.4143(5) 0.4282(3) 0.0876(13) Uani 1 1 d . . . . .
H24A H 0.520753 0.452163 0.470987 0.131 Uiso 1 1 calc GR . . . .
H24B H 0.424013 0.346110 0.464796 0.131 Uiso 1 1 calc GR . . . .
H24C H 0.382902 0.476472 0.410591 0.131 Uiso 1 1 calc GR . . . .
C25 C 0.5611(3) 0.2593(4) 0.3576(4) 0.0899(14) Uani 1 1 d . . . . .
H25A H 0.571794 0.224408 0.296277 0.135 Uiso 1 1 calc GR . . . .
H25B H 0.534833 0.194137 0.394503 0.135 Uiso 1 1 calc GR . . . .
H25C H 0.637086 0.293814 0.400228 0.135 Uiso 1 1 calc GR . . . .
C26 C 1.0584(2) 0.5562(2) 0.73126(17) 0.0384(5) Uani 1 1 d . . . . .
C27 C 1.1956(2) 0.4089(3) 0.8421(2) 0.0529(6) Uani 1 1 d . . . . .
H27A H 1.236688 0.487615 0.868245 0.063 Uiso 1 1 calc R . . . .
H27B H 1.252365 0.354850 0.822528 0.063 Uiso 1 1 calc R . . . .
C28 C 1.1558(2) 0.3457(2) 0.92385(17) 0.0426(5) Uani 1 1 d . . . . .
C29 C 1.1861(3) 0.2206(3) 0.9508(2) 0.0541(7) Uani 1 1 d . . . . .
H29 H 1.232103 0.175211 0.918079 0.065 Uiso 1 1 calc R . . . .
C30 C 1.1477(3) 0.1630(4) 1.0266(2) 0.0716(10) Uani 1 1 d . . . . .
H30 H 1.168692 0.079530 1.045198 0.086 Uiso 1 1 calc R . . . .
C31 C 1.0785(3) 0.2300(5) 1.0738(2) 0.0773(12) Uani 1 1 d . . . . .
H31 H 1.051897 0.191399 1.123871 0.093 Uiso 1 1 calc R . . . .
C32 C 1.0487(3) 0.3532(4) 1.0477(2) 0.0701(10) Uani 1 1 d . . . . .
H32 H 1.002237 0.398125 1.080251 0.084 Uiso 1 1 calc R . . . .
C33 C 1.0867(2) 0.4101(3) 0.9742(2) 0.0558(7) Uani 1 1 d . . . . .
H33 H 1.065914 0.494056 0.957346 0.067 Uiso 1 1 calc R . . . .
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O4 Si1 C10 108.20(8) . . ?
O4 Si1 C16 108.97(9) . . ?
O4 Si1 C22 103.49(9) . . ?
C10 Si1 C16 110.81(9) . . ?
C10 Si1 C22 114.73(12) . . ?
C16 Si1 C22 110.25(10) . . ?
C6 O1 C1 109.46(14) . . ?
C6 O2 C2 109.16(14) . . ?
C9 O4 Si1 124.80(12) . . ?
C26 O5 C27 116.9(2) . . ?
C4 N1 C5 118.31(16) . . ?
C26 N1 C4 116.92(18) . . ?
C26 N1 C5 123.47(19) . . ?
O1 C1 C2 104.35(14) . . ?
O1 C1 C5 107.52(14) . . ?
C5 C1 C2 113.72(15) . . ?
O2 C2 C1 104.35(13) . . ?
O2 C2 C3 108.59(15) . . ?
O2 C2 C9 109.26(15) . . ?
C3 C2 C1 110.91(15) . . ?
C9 C2 C1 113.14(15) . . ?
C9 C2 C3 110.34(15) . . ?
O3 C3 C2 111.63(17) . . ?
O3 C3 C4 110.89(17) . . ?
C4 C3 C2 111.77(16) . . ?
N1 C4 C3 111.01(16) . . ?
N1 C5 C1 110.47(15) . . ?
O1 C6 O2 104.54(14) . . ?
O1 C6 C7 107.78(18) . . ?
O1 C6 C8 110.72(17) . . ?
O2 C6 C7 109.19(17) . . ?
O2 C6 C8 111.52(17) . . ?
C7 C6 C8 112.72(19) . . ?
O4 C9 C2 107.13(14) . . ?
C11 C10 Si1 119.81(18) . . ?
C15 C10 Si1 122.50(18) . . ?
C15 C10 C11 117.6(2) . . ?
C12 C11 C10 121.7(3) . . ?
C13 C12 C11 119.0(3) . . ?
C14 C13 C12 120.7(3) . . ?
C13 C14 C15 120.0(3) . . ?
C10 C15 C14 120.9(3) . . ?
C17 C16 Si1 122.01(19) . . ?
C21 C16 Si1 120.97(16) . . ?
C21 C16 C17 116.9(2) . . ?
C18 C17 C16 121.7(2) . . ?
C19 C18 C17 120.0(2) . . ?
C18 C19 C20 119.9(2) . . ?
C19 C20 C21 119.6(3) . . ?
C16 C21 C20 121.8(2) . . ?
C23 C22 Si1 111.57(18) . . ?
C23 C22 C24 108.7(3) . . ?
C24 C22 Si1 106.4(2) . . ?
C25 C22 Si1 111.27(18) . . ?
C25 C22 C23 110.0(3) . . ?
C25 C22 C24 108.7(3) . . ?
O5 C26 N1 112.13(19) . . ?
O6 C26 O5 125.0(2) . . ?
O6 C26 N1 122.9(2) . . ?
O5 C27 C28 109.5(2) . . ?
C29 C28 C27 120.9(2) . . ?
C33 C28 C27 120.9(3) . . ?
C33 C28 C29 118.2(3) . . ?
C28 C29 C30 120.2(3) . . ?
C31 C30 C29 119.7(3) . . ?
C32 C31 C30 120.4(3) . . ?
C33 C32 C31 120.2(3) . . ?
C32 C33 C28 121.4(3) . . ?
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
Si1 O4 1.6529(14) . ?
Si1 C10 1.872(2) . ?
Si1 C16 1.876(2) . ?
Si1 C22 1.886(2) . ?
O1 C1 1.426(2) . ?
O1 C6 1.426(2) . ?
O2 C2 1.437(2) . ?
O2 C6 1.427(2) . ?
O3 C3 1.410(2) . ?
O4 C9 1.423(2) . ?
O5 C26 1.351(3) . ?
O5 C27 1.457(3) . ?
O6 C26 1.217(3) . ?
N1 C4 1.459(3) . ?
N1 C5 1.461(3) . ?
N1 C26 1.355(3) . ?
C1 C2 1.546(3) . ?
C1 C5 1.515(3) . ?
C2 C3 1.529(3) . ?
C2 C9 1.522(3) . ?
C3 C4 1.523(3) . ?
C6 C7 1.508(3) . ?
C6 C8 1.519(3) . ?
C10 C11 1.405(3) . ?
C10 C15 1.387(3) . ?
C11 C12 1.387(4) . ?
C12 C13 1.378(5) . ?
C13 C14 1.376(5) . ?
C14 C15 1.392(3) . ?
C16 C17 1.406(3) . ?
C16 C21 1.390(3) . ?
C17 C18 1.384(4) . ?
C18 C19 1.378(4) . ?
C19 C20 1.386(4) . ?
C20 C21 1.394(4) . ?
C22 C23 1.522(3) . ?
C22 C24 1.550(5) . ?
C22 C25 1.511(4) . ?
C27 C28 1.495(4) . ?
C28 C29 1.389(4) . ?
C28 C33 1.388(4) . ?
C29 C30 1.392(5) . ?
C30 C31 1.373(6) . ?
C31 C32 1.367(6) . ?
C32 C33 1.359(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O1 0.82 2.02 2.7869(19) 156.4 2_756 yes
