#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:19:22 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286064 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/95/1569543.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_1569543
loop_
_publ_author_name
'Lu, Licheng'
'Lu, Ping'
_publ_section_title
;
 Enantioselective [3+2]-cycloaddition of 2,3-disubstituted cyclobutenones:
 vicinal quaternary stereocenters construction and skeletal
 functionalization.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              8355
_journal_page_last               8359
_journal_paper_doi               10.1039/d3sc02485g
_journal_volume                  14
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C34 H39 N O6 Si'
_chemical_formula_sum            'C34 H39 N O6 Si'
_chemical_formula_weight         585.75
_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
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2fz2fy
_audit_creation_date             2023-03-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-05-16 deposited with the CCDC.	2023-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.65320(10)
_cell_length_b                   12.55440(10)
_cell_length_c                   25.5448(3)
_cell_measurement_reflns_used    46200
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.2520
_cell_measurement_theta_min      3.4180
_cell_volume                     3095.78(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  16.00   1.00    1.00    --    0.00  29.00 135.00   26
  2  ω     28.00  54.00   1.00    1.00    --    0.00  29.00 135.00   26
  3  ω     76.00 185.00   1.00    1.00    --   95.80  29.00 135.00  109
  4  ω     60.00 109.00   1.00    1.00    --   95.80 -29.00 -25.00   49
  5  ω    -30.00   2.00   1.00    1.00    --    0.00  77.00  30.00   32
  6  ω     -9.00  17.00   1.00    1.00    --    0.00  57.00-150.00   26
  7  ω    -88.00 -32.00   1.00    1.00    --    0.00 -77.00 150.00   56
  8  ω    -21.00  88.00   1.00    1.00    --    0.00  57.00 150.00  109
  9  ω     11.00  37.00   1.00    1.00    --    0.00  77.00  30.00   26
 10  ω     20.00  75.00   1.00    1.00    --    0.00  57.00-150.00   55
 11  ω    -24.00   2.00   1.00    1.00    --    0.00  19.00 120.00   26
 12  ω    -26.00  29.00   1.00    1.00    --    0.00 -77.00 150.00   55
 13  ω     50.00  89.00   1.00    1.00    --    0.00  77.00-120.00   39
 14  ω    -89.00 -27.00   1.00    1.00    --    0.00 -57.00 -90.00   62
 15  ω    -19.00  16.00   1.00    1.00    --    0.00 -57.00 -90.00   35
 16  ω    -24.00  19.00   1.00    1.00    --    0.00 -37.00-150.00   43
 17  ω     38.00  82.00   1.00    1.00    --    0.00  37.00-120.00   44
 18  ω     20.00  47.00   1.00    1.00    --    0.00  77.00-120.00   27
 19  ω    -89.00 -43.00   1.00    1.00    --    0.00 -37.00-150.00   46
 20  ω     10.00  46.00   1.00    1.00    --    0.00  19.00 120.00   36
 21  ω    -56.00  19.00   1.00    1.00    --    0.00 -29.00 -25.00   75
 22  ω    -13.00  14.00   1.00    1.00    --    0.00  37.00-120.00   27
 23  ω     68.00  94.00   1.00    1.00    --   95.80  76.00 -97.88   26
 24  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 120.00   26
 25  ω     78.00 128.00   1.00    1.00    --   95.80 -82.00 -60.00   50
 26  ω    160.00 185.00   1.00    1.00    --   95.80  82.00-180.00   25
 27  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 -90.00   25
 28  ω     92.00 128.00   1.00    1.00    --   95.80 -82.00-120.00   36
 29  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 -60.00   25
 30  ω     74.00 123.00   1.00    1.00    --   95.80  50.00-155.11   49
 31  ω    126.00 171.00   1.00    1.00    --   95.80  50.00-155.11   45
 32  ω     64.00  90.00   1.00    1.00    --   95.80  82.00 -30.00   26
 33  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  60.00   26
 34  ω     65.00  91.00   1.00    1.00    --   95.80  77.00-180.00   26
 35  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-180.00   25
 36  ω     44.00  70.00   1.00    1.00    --   95.80 -82.00 -60.00   26
 37  ω    108.00 134.00   1.00    1.00    --   95.80  82.00  30.00   26
 38  ω      6.00  78.00   1.00    1.00    --   95.80 -82.00-120.00   72
 39  ω     63.00 107.00   1.00    1.00    --   95.80  82.00 132.91   44
 40  ω      7.00 127.00   1.00    1.00    --   95.80 -82.00  90.00  120
 41  ω    135.00 184.00   1.00    1.00    --   95.80  81.00-108.77   49
 42  ω     63.00  91.00   1.00    1.00    --   95.80  81.00-108.77   28
 43  ω      6.00 128.00   1.00    1.00    --   95.80 -82.00  30.00  122
 44  ω    125.00 185.00   1.00    1.00    --   95.80  63.00  72.56   60
 45  ω    146.00 172.00   1.00    1.00    --   95.80  82.00-120.00   26
 46  ω     68.00 138.00   1.00    1.00    --   95.80  70.00 112.27   70
 47  ω     63.00  97.00   1.00    1.00    --   95.80  82.00   0.00   34
 48  ω    122.00 182.00   1.00    1.00    --   95.80  82.00 132.91   60
 49  ω     66.00  92.00   1.00    1.00    --   95.80  75.00-134.83   26
 50  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-120.00   25
 51  ω     65.00 147.00   1.00    1.00    --   95.80  76.00 -39.79   82
 52  ω    152.00 183.00   1.00    1.00    --   95.80  76.00 -39.79   31
 53  ω     65.00 185.00   1.00    1.00    --   95.80  77.00 -90.00  120
 54  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 120.00   25
 55  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 -60.00   26
 56  ω     70.00  95.00   1.00    1.00    --   95.80  63.00-179.51   25
 57  ω     67.00 128.00   1.00    1.00    --   95.80 -82.00-150.00   61
 58  ω     65.00  95.00   1.00    1.00    --   95.80  77.00   0.00   30
 59  ω    160.00 185.00   1.00    1.00    --   95.80  77.00  90.00   25
 60  ω     65.00 159.00   1.00    1.00    --   95.80  77.00 -30.00   94
 61  ω     65.00 133.00   1.00    1.00    --   95.80  77.00 150.00   68
 62  ω     71.00 178.00   1.00    1.00    --   95.80  61.00  60.00  107
 63  ω     68.00  96.00   1.00    1.00    --   95.80  68.00  35.48   28
 64  ω    136.00 162.00   1.00    1.00    --   95.80  68.00  35.48   26
 65  ω     65.00  90.00   1.00    1.00    --   95.80  78.00 105.83   25
 66  ω    127.00 153.00   1.00    1.00    --   95.80  77.00  90.00   26
 67  ω     67.00  93.00   1.00    1.00    --   95.80  72.00  82.83   26
 68  ω     70.00  95.00   1.00    1.00    --   95.80  63.00  72.56   25
 69  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  90.00   25
 70  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  30.00   25
 71  ω     34.00 117.00   1.00    1.00    --   95.80 -82.00-180.00   83
 72  ω     67.00 130.00   1.00    1.00    --   95.80  72.00-121.87   63
 73  ω     64.00  90.00   1.00    1.00    --   95.80  81.00-163.44   26
 74  ω     75.00 176.00   1.00    1.00    --   95.80  45.00-120.00  101
 75  ω     65.00 176.00   1.00    1.00    --   95.80  77.00 -11.63  111
 76  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-150.00   25
 77  ω     70.00 130.00   1.00    1.00    --   95.80  64.00 -58.82   60
 78  ω     63.00  89.00   1.00    1.00    --   95.80  82.00-120.00   26
 79  ω     63.00  88.00   1.00    1.00    --   95.80  82.00  30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0903873000
_diffrn_orient_matrix_UB_12      0.0969805000
_diffrn_orient_matrix_UB_13      -0.0140768000
_diffrn_orient_matrix_UB_21      -0.1301016000
_diffrn_orient_matrix_UB_22      0.0607189000
_diffrn_orient_matrix_UB_23      -0.0181432000
_diffrn_orient_matrix_UB_31      -0.0195456000
_diffrn_orient_matrix_UB_32      0.0442425000
_diffrn_orient_matrix_UB_33      0.0557752000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            81298
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         3.460
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 2330 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0282
_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)+(0.0453P)²+0.5364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0759
_reflns_Friedel_coverage         0.764
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5440
_reflns_number_total             5514
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02485g2.cif
_cod_data_source_block           exp_3145
_cod_depositor_comments
'Adding full bibliography for 1569539--1569545.cif.'
_cod_database_code               1569543
_shelx_shelxl_version_number     2017/1
_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   0.774
_shelx_estimated_absorpt_t_min   0.732
_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
2.a Ternary CH refined with riding coordinates:
 C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C34(H34), C33(H33), C32(H32), C31(H31), C30(H30)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C24(H24A,H24B,
 H24C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C)
;
_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 1.914
_oxdiff_exptl_absorpt_empirical_full_min 0.560
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_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 0.58284(5) 0.88951(4) 0.59092(2) 0.02216(13) Uani 1 1 d . . . . .
O1 O 0.61353(14) 0.78106(11) 0.62589(5) 0.0260(3) Uani 1 1 d . . . . .
O2 O 0.3019(2) 0.47199(18) 0.68355(7) 0.0550(5) Uani 1 1 d . . . . .
O3 O 0.29463(15) 0.46040(13) 0.59663(6) 0.0351(4) Uani 1 1 d . . . . .
O4 O 0.53963(17) 0.32388(12) 0.56122(6) 0.0346(4) Uani 1 1 d . . . . .
O5 O 0.7250(2) 0.42774(15) 0.54939(7) 0.0502(5) Uani 1 1 d . . . . .
O6 O 0.84363(16) 0.42280(12) 0.65409(7) 0.0398(4) Uani 1 1 d . . . . .
C1 C 0.5728(2) 0.85140(15) 0.52020(8) 0.0245(4) Uani 1 1 d . . . . .
C2 C 0.6736(2) 0.78105(17) 0.50074(8) 0.0299(5) Uani 1 1 d . . . . .
H2 H 0.740411 0.752126 0.524069 0.036 Uiso 1 1 calc R . . . .
C3 C 0.6779(2) 0.75295(18) 0.44839(9) 0.0341(5) Uani 1 1 d . . . . .
H3 H 0.746616 0.704714 0.436279 0.041 Uiso 1 1 calc R . . . .
C4 C 0.5825(2) 0.79484(18) 0.41363(8) 0.0355(5) Uani 1 1 d . . . . .
H4 H 0.586563 0.776871 0.377540 0.043 Uiso 1 1 calc R . . . .
C5 C 0.4811(3) 0.8632(2) 0.43198(9) 0.0372(5) Uani 1 1 d . . . . .
H5 H 0.414429 0.891590 0.408434 0.045 Uiso 1 1 calc R . . . .
C6 C 0.4762(2) 0.89045(18) 0.48454(8) 0.0305(4) Uani 1 1 d . . . . .
H6 H 0.405227 0.936873 0.496529 0.037 Uiso 1 1 calc R . . . .
C7 C 0.4217(2) 0.95424(15) 0.61628(8) 0.0263(4) Uani 1 1 d . . . . .
C8 C 0.3668(2) 0.92407(17) 0.66497(8) 0.0323(5) Uani 1 1 d . . . . .
H8 H 0.408884 0.866888 0.683427 0.039 Uiso 1 1 calc R . . . .
C9 C 0.2535(3) 0.9748(2) 0.68704(10) 0.0419(6) Uani 1 1 d . . . . .
H9 H 0.217999 0.951378 0.719758 0.050 Uiso 1 1 calc R . . . .
C10 C 0.1927(3) 1.0587(2) 0.66163(11) 0.0469(6) Uani 1 1 d . . . . .
H10 H 0.115615 1.094240 0.676742 0.056 Uiso 1 1 calc R . . . .
C11 C 0.2446(3) 1.0913(2) 0.61378(11) 0.0499(7) Uani 1 1 d . . . . .
H11 H 0.203268 1.149866 0.596174 0.060 Uiso 1 1 calc R . . . .
C12 C 0.3562(3) 1.03937(19) 0.59128(10) 0.0382(5) Uani 1 1 d . . . . .
H12 H 0.389030 1.062187 0.558055 0.046 Uiso 1 1 calc R . . . .
C13 C 0.7343(2) 0.98160(17) 0.60310(8) 0.0291(4) Uani 1 1 d . . . . .
C16 C 0.8717(2) 0.9238(2) 0.59447(12) 0.0479(6) Uani 1 1 d . . . . .
H16A H 0.876881 0.861956 0.617764 0.072 Uiso 1 1 calc GR . . . .
H16B H 0.948532 0.972402 0.602101 0.072 Uiso 1 1 calc GR . . . .
H16C H 0.877693 0.900110 0.557988 0.072 Uiso 1 1 calc GR . . . .
C14 C 0.7302(3) 1.0230(2) 0.65961(10) 0.0414(6) Uani 1 1 d . . . . .
H14A H 0.643167 1.061348 0.665521 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.808447 1.071272 0.665478 0.062 Uiso 1 1 calc GR . . . .
H14C H 0.736353 0.962794 0.683925 0.062 Uiso 1 1 calc GR . . . .
C15 C 0.7245(3) 1.0773(2) 0.56625(11) 0.0456(6) Uani 1 1 d . . . . .
H15A H 0.727928 1.052574 0.529881 0.068 Uiso 1 1 calc GR . . . .
H15B H 0.802296 1.125602 0.572857 0.068 Uiso 1 1 calc GR . . . .
H15C H 0.637102 1.114908 0.572405 0.068 Uiso 1 1 calc GR . . . .
C17 C 0.5025(2) 0.52284(15) 0.63310(8) 0.0233(4) Uani 1 1 d . . . . .
C18 C 0.5208(2) 0.60703(15) 0.58877(8) 0.0267(4) Uani 1 1 d . . . . .
H18A H 0.608362 0.599775 0.568929 0.032 Uiso 1 1 calc R . . . .
H18B H 0.440311 0.612594 0.564899 0.032 Uiso 1 1 calc R . . . .
C19 C 0.5247(2) 0.69281(15) 0.63112(8) 0.0238(4) Uani 1 1 d . . . . .
H19 H 0.428360 0.718825 0.637652 0.029 Uiso 1 1 calc R . . . .
C20 C 0.56211(19) 0.60752(15) 0.67308(7) 0.0223(4) Uani 1 1 d . . . . .
C21 C 0.7141(2) 0.57531(15) 0.67529(7) 0.0222(4) Uani 1 1 d . . . . .
N1 N 0.73239(18) 0.48002(13) 0.65488(7) 0.0262(4) Uani 1 1 d . . . . .
C22 C 0.6057(2) 0.42863(16) 0.63318(8) 0.0261(4) Uani 1 1 d . . . . .
C24 C 0.5681(3) 0.33536(17) 0.66867(9) 0.0350(5) Uani 1 1 d . . . . .
H24A H 0.547897 0.361862 0.703947 0.052 Uiso 1 1 calc GR . . . .
H24B H 0.645851 0.285307 0.670198 0.052 Uiso 1 1 calc GR . . . .
H24C H 0.486213 0.298973 0.654691 0.052 Uiso 1 1 calc GR . . . .
C23 C 0.4991(2) 0.62030(17) 0.72748(8) 0.0282(4) Uani 1 1 d . . . . .
H23A H 0.401389 0.640442 0.724217 0.042 Uiso 1 1 calc GR . . . .
H23B H 0.549156 0.675890 0.746648 0.042 Uiso 1 1 calc GR . . . .
H23C H 0.506240 0.552763 0.746532 0.042 Uiso 1 1 calc GR . . . .
C25 C 0.3556(2) 0.48446(17) 0.64159(9) 0.0292(5) Uani 1 1 d . . . . .
C26 C 0.1595(2) 0.4109(2) 0.60127(11) 0.0433(6) Uani 1 1 d . . . . .
H26A H 0.122209 0.396784 0.566265 0.065 Uiso 1 1 calc GR . . . .
H26B H 0.096772 0.458767 0.620157 0.065 Uiso 1 1 calc GR . . . .
H26C H 0.168125 0.343709 0.620517 0.065 Uiso 1 1 calc GR . . . .
C27 C 0.6357(2) 0.39357(17) 0.57682(8) 0.0302(4) Uani 1 1 d . . . . .
C28 C 0.5444(3) 0.2973(2) 0.50626(10) 0.0483(7) Uani 1 1 d . . . . .
H28A H 0.532052 0.362140 0.485396 0.072 Uiso 1 1 calc GR . . . .
H28B H 0.470117 0.246757 0.498097 0.072 Uiso 1 1 calc GR . . . .
H28C H 0.634183 0.265053 0.497986 0.072 Uiso 1 1 calc GR . . . .
C29 C 0.8247(2) 0.63538(16) 0.70146(7) 0.0240(4) Uani 1 1 d . . . . .
C34 C 0.7990(2) 0.73867(17) 0.71985(8) 0.0292(4) Uani 1 1 d . . . . .
H34 H 0.710818 0.770090 0.713952 0.035 Uiso 1 1 calc R . . . .
C33 C 0.8994(3) 0.79584(18) 0.74642(9) 0.0363(5) Uani 1 1 d . . . . .
H33 H 0.879065 0.865303 0.759002 0.044 Uiso 1 1 calc R . . . .
C32 C 1.0291(2) 0.7525(2) 0.75477(9) 0.0368(5) Uani 1 1 d . . . . .
H32 H 1.097760 0.791436 0.773348 0.044 Uiso 1 1 calc R . . . .
C31 C 1.0577(2) 0.6519(2) 0.73574(8) 0.0348(5) Uani 1 1 d . . . . .
H31 H 1.147536 0.622565 0.740567 0.042 Uiso 1 1 calc R . . . .
C30 C 0.9579(2) 0.59328(18) 0.70981(8) 0.0295(4) Uani 1 1 d . . . . .
H30 H 0.979504 0.523823 0.697504 0.035 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
O1 Si1 C1 108.67(8) . . ?
O1 Si1 C7 108.62(8) . . ?
O1 Si1 C13 106.01(8) . . ?
C1 Si1 C13 110.83(9) . . ?
C7 Si1 C1 113.73(9) . . ?
C7 Si1 C13 108.69(9) . . ?
C19 O1 Si1 126.15(12) . . ?
C25 O3 C26 115.25(18) . . ?
C27 O4 C28 114.80(19) . . ?
C2 C1 Si1 117.79(15) . . ?
C6 C1 Si1 125.17(16) . . ?
C6 C1 C2 117.00(19) . . ?
C3 C2 C1 121.5(2) . . ?
C4 C3 C2 120.2(2) . . ?
C3 C4 C5 119.3(2) . . ?
C4 C5 C6 120.3(2) . . ?
C5 C6 C1 121.6(2) . . ?
C8 C7 Si1 120.22(16) . . ?
C12 C7 Si1 123.40(17) . . ?
C12 C7 C8 116.2(2) . . ?
C9 C8 C7 122.3(2) . . ?
C10 C9 C8 119.9(2) . . ?
C9 C10 C11 119.4(2) . . ?
C10 C11 C12 120.6(2) . . ?
C11 C12 C7 121.5(2) . . ?
C16 C13 Si1 110.94(15) . . ?
C16 C13 C14 108.6(2) . . ?
C16 C13 C15 109.7(2) . . ?
C14 C13 Si1 110.01(15) . . ?
C15 C13 Si1 109.36(16) . . ?
C15 C13 C14 108.15(19) . . ?
C18 C17 C20 88.40(14) . . ?
C22 C17 C18 116.51(16) . . ?
C22 C17 C20 106.17(16) . . ?
C25 C17 C18 115.23(17) . . ?
C25 C17 C20 117.53(16) . . ?
C25 C17 C22 111.10(16) . . ?
C19 C18 C17 88.07(14) . . ?
O1 C19 C18 120.22(17) . . ?
O1 C19 C20 117.75(16) . . ?
C18 C19 C20 90.49(14) . . ?
C19 C20 C17 86.19(13) . . ?
C21 C20 C17 101.31(15) . . ?
C21 C20 C19 115.54(15) . . ?
C21 C20 C23 112.23(16) . . ?
C23 C20 C17 120.89(16) . . ?
C23 C20 C19 117.54(16) . . ?
N1 C21 C20 110.81(17) . . ?
N1 C21 C29 123.34(18) . . ?
C29 C21 C20 125.53(17) . . ?
O6 N1 C21 128.49(17) . . ?
O6 N1 C22 115.83(15) . . ?
C21 N1 C22 115.53(16) . . ?
N1 C22 C17 101.44(15) . . ?
N1 C22 C24 107.87(16) . . ?
N1 C22 C27 108.60(16) . . ?
C24 C22 C17 115.75(17) . . ?
C24 C22 C27 112.51(17) . . ?
C27 C22 C17 109.88(16) . . ?
O2 C25 O3 123.5(2) . . ?
O2 C25 C17 125.0(2) . . ?
O3 C25 C17 111.38(18) . . ?
O4 C27 C22 109.71(17) . . ?
O5 C27 O4 124.3(2) . . ?
O5 C27 C22 125.9(2) . . ?
C34 C29 C21 119.92(18) . . ?
C34 C29 C30 117.3(2) . . ?
C30 C29 C21 122.74(19) . . ?
C33 C34 C29 121.3(2) . . ?
C32 C33 C34 120.4(2) . . ?
C31 C32 C33 119.1(2) . . ?
C32 C31 C30 121.1(2) . . ?
C31 C30 C29 120.7(2) . . ?
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 O1 1.6552(14) . ?
Si1 C1 1.871(2) . ?
Si1 C7 1.871(2) . ?
Si1 C13 1.890(2) . ?
O1 C19 1.407(2) . ?
O2 C25 1.201(3) . ?
O3 C25 1.326(3) . ?
O3 C26 1.450(3) . ?
O4 C27 1.336(3) . ?
O4 C28 1.444(3) . ?
O5 C27 1.191(3) . ?
O6 N1 1.292(2) . ?
C1 C2 1.405(3) . ?
C1 C6 1.393(3) . ?
C2 C3 1.384(3) . ?
C3 C4 1.383(3) . ?
C4 C5 1.384(3) . ?
C5 C6 1.387(3) . ?
C7 C8 1.404(3) . ?
C7 C12 1.396(3) . ?
C8 C9 1.386(3) . ?
C9 C10 1.369(4) . ?
C10 C11 1.383(4) . ?
C11 C12 1.384(3) . ?
C13 C16 1.527(3) . ?
C13 C14 1.535(3) . ?
C13 C15 1.529(3) . ?
C17 C18 1.559(3) . ?
C17 C20 1.583(3) . ?
C17 C22 1.547(3) . ?
C17 C25 1.513(3) . ?
C18 C19 1.527(3) . ?
C19 C20 1.557(3) . ?
C20 C21 1.523(3) . ?
C20 C23 1.526(3) . ?
C21 N1 1.317(3) . ?
C21 C29 1.468(3) . ?
N1 C22 1.490(3) . ?
C22 C24 1.525(3) . ?
C22 C27 1.533(3) . ?
C29 C34 1.401(3) . ?
C29 C30 1.406(3) . ?
C34 C33 1.384(3) . ?
C33 C32 1.382(4) . ?
C32 C31 1.381(4) . ?
C31 C30 1.382(3) . ?
