#------------------------------------------------------------------------------
#$Date: 2021-10-06 19:02:15 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269749 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060905.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_7060905
loop_
_publ_author_name
'Singh, Gurjaspreet'
'Sharma, Sanjay'
'Singh, Akshpreet'
'Kaur, Ranjeet'
Pawan,
Mohit,
'Rana, Shweta'
'Sahoo, Subash Chandra'
'Kaur, Amarjit'
_publ_section_title
;
 The first report of X-ray characterized organosilatrane-based receptors
 for the electrochemical analysis of Al3+ ions
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16083
_journal_page_last               16091
_journal_paper_doi               10.1039/D1NJ02893F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C30 H32.5 N3 O4 Si'
_chemical_formula_sum            'C30 H32.5 N3 O4 Si'
_chemical_formula_weight         527.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-02-11 deposited with the CCDC.	2021-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                64.575(6)
_cell_angle_beta                 71.386(5)
_cell_angle_gamma                85.694(5)
_cell_formula_units_Z            2
_cell_length_a                   9.8540(5)
_cell_length_b                   12.4096(9)
_cell_length_c                   13.1516(6)
_cell_measurement_reflns_used    8992
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5060
_cell_measurement_theta_min      3.3240
_cell_volume                     1372.88(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00  40.00   0.50   15.00    --   -9.95  69.00 136.00   54
  2  ω    -55.00 -30.00   0.50   15.00    --   -9.95 -69.00   3.00   50
  3  ω      8.00  65.00   0.50   15.00    --   10.22  69.00 136.00  114
  4  ω    -54.00  18.00   0.50   15.00    --   10.22 -69.00   3.00  144
  5  ω    -57.00 -15.00   0.50   15.00    --   -9.95 125.00   0.00   84
  6  ω    -58.00 -33.00   0.50   15.00    --   -9.95 125.00 -90.00   50
  7  ω    -62.00 -36.00   0.50   15.00    --   -9.95 -38.00-150.00   52
  8  ω    -35.00  55.00   0.50   15.00    --   -9.95  77.00 -90.00  180
  9  ω    -57.00  -6.00   0.50   15.00    --   -9.95 125.00-180.00  102
 10  ω    -28.00  -3.00   0.50   15.00    --   -9.95  57.00-180.00   50
 11  ω     23.00  53.00   0.50   15.00    --   -9.95  57.00-180.00   60
 12  ω    -34.00   1.00   0.50   15.00    --   10.22 119.00 137.29   70
 13  ω    -19.00  37.00   0.50   15.00    --   10.22 -99.00-150.00  112
 14  ω     -4.00  41.00   0.50   15.00    --   10.22 -99.00 -30.00   90
 15  ω    -60.00  21.00   0.50   15.00    --   10.22 -19.00  30.00  162
 16  ω    -29.00  -4.00   0.50   15.00    --   10.22 120.00  52.63   50
 17  ω    -37.00  -6.00   0.50   15.00    --   10.22 127.00-155.70   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0049603000
_diffrn_orient_matrix_UB_12      -0.0622070000
_diffrn_orient_matrix_UB_13      0.0163341000
_diffrn_orient_matrix_UB_21      -0.0664112000
_diffrn_orient_matrix_UB_22      -0.0119617000
_diffrn_orient_matrix_UB_23      0.0462366000
_diffrn_orient_matrix_UB_31      -0.0369364000
_diffrn_orient_matrix_UB_32      0.0036821000
_diffrn_orient_matrix_UB_33      -0.0395523000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19002
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.434
_diffrn_reflns_theta_min         3.240
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       rod
_exptl_crystal_F_000             559
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0713
_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)+(0.1193P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1893
_refine_ls_wR_factor_ref         0.2352
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3521
_reflns_number_total             5863
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02893f3.cif
_cod_data_source_block           gjp-sic
_cod_depositor_comments          'Adding full bibliography for 7060905.cif.'
_cod_original_formula_sum        'C30 H32.50 N3 O4 Si'
_cod_database_code               7060905
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Si C H N O'
_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.
;
_diffrn_oxdiff_ac3_digest_frames
;
01b026395e5ccdd876ea83eef132fb965701486578d
;
_diffrn_oxdiff_ac3_digest_hkl
;
01fab681411278391f62b7b7f4c512fdd404d7
;
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 C2A, C3A, C5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2B, C3B, C5B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: C2A(0.5) H2AA(0.5) H2AB(0.5) C2B(0.5) H2BA(0.5) H2BB(0.5) C3A(0.6)
 H3AA(0.6) H3AB(0.6) C3B(0.4) H3BA(0.4) H3BB(0.4) C5A(0.5) H5AA(0.5) H5AB(0.5)
 C5B(0.5) H5B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C7(H7A,H7B), C17(H17A,H17B), C4(H4A,H4B), C6(H6A,
 H6B), C1(H1A,H1B), C2A(H2AA,H2AB), C2B(H2BA,H2BB), C3A(H3AA,H3AB), C3B(H3BA,
 H3BB), C5A(H5AA,H5AB)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C16(H16), C13(H13), C12(H12), C15(H15), C28(H28), C22(H22),
 C27(H27), C25(H25), C26(H26), C23(H23), C20(H20), C19(H19), C5B(H5B)
;
_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 1.247
_oxdiff_exptl_absorpt_empirical_full_min 0.726
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.90439(8) 0.17965(7) 0.26708(6) 0.0494(3) Uani 1 1 d . . . . .
O4 O 0.6580(2) 0.6586(2) 0.72858(16) 0.0652(6) Uani 1 1 d . . . . .
O3 O 0.9294(3) 0.21446(18) 0.12666(16) 0.0741(7) Uani 1 1 d . . . . .
N2 N 0.9309(3) 0.5738(2) 0.25842(18) 0.0527(6) Uani 1 1 d . . . . .
O1 O 1.0435(2) 0.1522(2) 0.31596(19) 0.0791(7) Uani 1 1 d . . . . .
O2 O 0.7461(2) 0.1166(2) 0.36539(18) 0.0816(7) Uani 1 1 d . . . . .
N1 N 0.9316(3) 0.0002(2) 0.2754(2) 0.0604(6) Uani 1 1 d . . . . .
C11 C 0.7679(3) 0.6118(2) 0.4185(2) 0.0439(6) Uani 1 1 d . . . . .
C10 C 0.8076(3) 0.5939(2) 0.3092(2) 0.0490(7) Uani 1 1 d . . . . .
H10 H 0.736222 0.597764 0.275763 0.059 Uiso 1 1 calc R . . . .
C14 C 0.6866(3) 0.6432(3) 0.6272(2) 0.0501(7) Uani 1 1 d . . . . .
C8 C 0.9949(3) 0.4299(2) 0.1704(2) 0.0502(7) Uani 1 1 d . . . . .
H8A H 1.078188 0.414393 0.197456 0.060 Uiso 1 1 calc R . . . .
H8B H 1.022460 0.425496 0.094646 0.060 Uiso 1 1 calc R . . . .
C16 C 0.8693(3) 0.6180(2) 0.4692(2) 0.0507(7) Uani 1 1 d . . . . .
H16 H 0.965582 0.611885 0.432969 0.061 Uiso 1 1 calc R . . . .
C24 C 0.4201(3) 0.7493(2) 1.2050(2) 0.0486(7) Uani 1 1 d . . . . .
C13 C 0.5849(3) 0.6381(3) 0.5776(2) 0.0553(7) Uani 1 1 d . . . . .
H13 H 0.488689 0.644865 0.613467 0.066 Uiso 1 1 calc R . . . .
C29 C 0.4846(3) 0.8473(3) 1.2001(2) 0.0532(7) Uani 1 1 d . . . . .
C12 C 0.6270(3) 0.6228(3) 0.4736(2) 0.0525(7) Uani 1 1 d . . . . .
H12 H 0.557873 0.620013 0.440257 0.063 Uiso 1 1 calc R . . . .
C9 C 0.9538(3) 0.5552(3) 0.1518(2) 0.0565(7) Uani 1 1 d . . . . .
H9A H 1.029312 0.612362 0.086627 0.068 Uiso 1 1 calc R . . . .
H9B H 0.866649 0.569488 0.130105 0.068 Uiso 1 1 calc R . . . .
C15 C 0.8294(3) 0.6332(3) 0.5720(2) 0.0532(7) Uani 1 1 d . . . . .
H15 H 0.898764 0.636764 0.604848 0.064 Uiso 1 1 calc R . . . .
C28 C 0.4439(3) 0.8748(3) 1.2976(3) 0.0622(8) Uani 1 1 d . . . . .
H28 H 0.487681 0.941765 1.292219 0.075 Uiso 1 1 calc R . . . .
C7 C 0.8774(3) 0.3333(3) 0.2586(2) 0.0579(7) Uani 1 1 d . . . . .
H7A H 0.789146 0.358352 0.240143 0.070 Uiso 1 1 calc R . . . .
H7B H 0.863271 0.328707 0.336888 0.070 Uiso 1 1 calc R . . . .
C22 C 0.5899(3) 0.7216(3) 1.0282(2) 0.0567(7) Uani 1 1 d . . . . .
H22 H 0.668037 0.739990 1.044520 0.068 Uiso 1 1 calc R . . . .
C27 C 0.3411(3) 0.8050(3) 1.4008(2) 0.0628(8) Uani 1 1 d . . . . .
H27 H 0.314780 0.823392 1.465687 0.075 Uiso 1 1 calc R . . . .
C21 C 0.4528(3) 0.7191(2) 1.1013(2) 0.0514(7) Uani 1 1 d . . . . .
C18 C 0.4988(3) 0.6714(3) 0.9036(2) 0.0565(7) Uani 1 1 d . . . . .
C25 C 0.3155(3) 0.6801(3) 1.3104(2) 0.0570(7) Uani 1 1 d . . . . .
H25 H 0.269898 0.613665 1.316441 0.068 Uiso 1 1 calc R . . . .
C26 C 0.2777(3) 0.7072(3) 1.4065(2) 0.0615(8) Uani 1 1 d . . . . .
H26 H 0.207875 0.658407 1.476285 0.074 Uiso 1 1 calc R . . . .
C23 C 0.6132(3) 0.6973(3) 0.9307(2) 0.0591(8) Uani 1 1 d . . . . .
H23 H 0.706548 0.698296 0.883196 0.071 Uiso 1 1 calc R . . . .
N3 N 0.6838(3) 0.9913(3) 1.0157(3) 0.0893(9) Uani 1 1 d . . . . .
C30 C 0.5953(3) 0.9272(3) 1.0950(3) 0.0647(8) Uani 1 1 d . . . . .
C17 C 0.5131(3) 0.6499(3) 0.7967(2) 0.0672(8) Uani 1 1 d . . . . .
H17A H 0.470204 0.570948 0.822245 0.081 Uiso 1 1 calc R . . . .
H17B H 0.461814 0.708242 0.748156 0.081 Uiso 1 1 calc R . . . .
C20 C 0.3388(3) 0.6889(3) 1.0759(3) 0.0690(9) Uani 1 1 d . . . . .
H20 H 0.245425 0.683271 1.125658 0.083 Uiso 1 1 calc R . . . .
C19 C 0.3630(3) 0.6671(3) 0.9774(3) 0.0739(10) Uani 1 1 d . . . . .
H19 H 0.285058 0.649050 0.960737 0.089 Uiso 1 1 calc R . . . .
C4 C 0.7037(4) -0.0053(3) 0.4123(3) 0.0874(12) Uani 1 1 d . . . . .
H4A H 0.637319 -0.015531 0.375831 0.105 Uiso 1 1 calc R . . A 2
H4B H 0.655267 -0.035857 0.497202 0.105 Uiso 1 1 calc R . . A 2
C6 C 0.9483(4) 0.1319(3) 0.0770(3) 0.0815(10) Uani 1 1 d . . . . .
H6A H 0.885959 0.148637 0.028660 0.098 Uiso 1 1 calc R . . B 2
H6B H 1.046712 0.141286 0.025716 0.098 Uiso 1 1 calc R . . B 2
C1 C 1.1205(4) 0.0491(4) 0.3292(3) 0.0911(11) Uani 1 1 d . . . . .
H1A H 1.094808 -0.005595 0.412807 0.109 Uiso 1 1 calc R . . C 2
H1B H 1.222549 0.071681 0.300664 0.109 Uiso 1 1 calc R . . C 2
C2A C 1.0131(8) -0.0573(6) 0.3578(7) 0.0667(18) Uani 0.5 1 d . U P D 1
H2AA H 1.065042 -0.121515 0.343190 0.080 Uiso 0.5 1 calc R . P D 1
H2AB H 0.950662 -0.089065 0.439583 0.080 Uiso 0.5 1 calc R . P D 1
C2B C 1.0909(12) -0.0115(9) 0.2640(9) 0.116(4) Uani 0.5 1 d . U P D 2
H2BA H 1.110801 -0.095092 0.297741 0.140 Uiso 0.5 1 calc R . P D 2
H2BB H 1.149783 0.025815 0.181167 0.140 Uiso 0.5 1 calc R . P D 2
C3A C 0.7803(6) -0.0561(5) 0.3260(5) 0.0685(14) Uani 0.6 1 d . U P D 1
H3AA H 0.736613 -0.034864 0.264057 0.082 Uiso 0.6 1 calc R . P D 1
H3AB H 0.778892 -0.142597 0.366053 0.082 Uiso 0.6 1 calc R . P D 1
C3B C 0.8451(12) -0.0794(8) 0.3868(7) 0.083(3) Uani 0.4 1 d . U P D 2
H3BA H 0.892522 -0.098559 0.446145 0.100 Uiso 0.4 1 calc R . P D 2
H3BB H 0.819729 -0.152723 0.385572 0.100 Uiso 0.4 1 calc R . P D 2
C5A C 1.0017(10) 0.0093(10) 0.1558(9) 0.077(3) Uani 0.5 1 d . U P D 1
H5AA H 0.970452 -0.057417 0.146723 0.092 Uiso 0.5 1 calc R . P D 1
H5AB H 1.105370 0.013214 0.135905 0.092 Uiso 0.5 1 calc R . P D 1
C5B C 0.9174(13) 0.0138(10) 0.1646(9) 0.099(4) Uani 0.5 1 d . U P D 2
H5B H 0.890590 -0.049054 0.152709 0.119 Uiso 0.5 1 calc R . P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
O3 Si1 O1 119.35(13) . . ?
O3 Si1 O2 118.41(12) . . ?
O3 Si1 N1 81.88(9) . . ?
O3 Si1 C7 97.40(11) . . ?
O1 Si1 O2 117.03(12) . . ?
O1 Si1 N1 83.09(10) . . ?
O1 Si1 C7 98.29(12) . . ?
O2 Si1 N1 82.14(11) . . ?
O2 Si1 C7 97.19(12) . . ?
C7 Si1 N1 178.61(11) . . ?
C14 O4 C17 117.3(2) . . ?
C6 O3 Si1 125.05(19) . . ?
C10 N2 C9 118.3(2) . . ?
C1 O1 Si1 123.7(2) . . ?
C4 O2 Si1 124.2(2) . . ?
C2A N1 Si1 105.0(3) . . ?
C2A N1 C3A 111.6(4) . . ?
C2B N1 Si1 101.1(4) . . ?
C3A N1 Si1 104.1(2) . . ?
C3B N1 Si1 107.3(4) . . ?
C3B N1 C2B 111.3(6) . . ?
C3B N1 C5B 124.2(7) . . ?
C5A N1 Si1 109.2(5) . . ?
C5A N1 C2A 114.7(5) . . ?
C5A N1 C3A 111.4(5) . . ?
C5B N1 Si1 103.3(4) . . ?
C5B N1 C2B 107.0(6) . . ?
C16 C11 C10 122.0(2) . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 C16 117.9(2) . . ?
N2 C10 C11 124.4(2) . . ?
N2 C10 H10 117.8 . . ?
C11 C10 H10 117.8 . . ?
O4 C14 C13 124.7(2) . . ?
O4 C14 C15 116.1(2) . . ?
C13 C14 C15 119.3(2) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C9 C8 C7 114.2(2) . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.0(2) . . ?
C15 C16 H16 119.5 . . ?
C29 C24 C21 123.3(2) . . ?
C29 C24 C25 117.2(2) . . ?
C25 C24 C21 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.5(3) . . ?
C12 C13 H13 120.2 . . ?
C24 C29 C28 120.7(3) . . ?
C24 C29 C30 122.7(2) . . ?
C28 C29 C30 116.5(3) . . ?
C11 C12 C13 121.9(2) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
N2 C9 C8 111.8(2) . . ?
N2 C9 H9A 109.2 . . ?
N2 C9 H9B 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.8 . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 121.1(3) . . ?
C27 C28 H28 119.5 . . ?
Si1 C7 H7A 107.9 . . ?
Si1 C7 H7B 107.9 . . ?
C8 C7 Si1 117.44(19) . . ?
C8 C7 H7A 107.9 . . ?
C8 C7 H7B 107.9 . . ?
H7A C7 H7B 107.2 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.1(2) . . ?
C23 C22 H22 119.5 . . ?
C28 C27 H27 120.8 . . ?
C28 C27 C26 118.4(3) . . ?
C26 C27 H27 120.8 . . ?
C22 C21 C24 123.7(2) . . ?
C22 C21 C20 118.0(2) . . ?
C20 C21 C24 118.2(2) . . ?
C23 C18 C17 124.3(2) . . ?
C19 C18 C23 118.2(2) . . ?
C19 C18 C17 117.5(2) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C22 C23 H23 119.7 . . ?
C18 C23 C22 120.5(3) . . ?
C18 C23 H23 119.7 . . ?
N3 C30 C29 177.1(3) . . ?
O4 C17 C18 111.1(2) . . ?
O4 C17 H17A 109.4 . . ?
O4 C17 H17B 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C18 C19 C20 121.8(3) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
O2 C4 H4A 109.8 . . ?
O2 C4 H4B 109.8 . . ?
O2 C4 C3A 110.6(3) . . ?
O2 C4 C3B 109.5(4) . . ?
H4A C4 H4B 108.2 . . ?
C3B C4 H4A 109.8 . . ?
C3B C4 H4B 109.8 . . ?
O3 C6 H6A 109.3 . . ?
O3 C6 H6B 109.3 . . ?
O3 C6 C5A 112.0(4) . . ?
H6A C6 H6B 107.9 . . ?
C5B C6 O3 111.8(4) . . ?
C5B C6 H6A 109.3 . . ?
C5B C6 H6B 109.3 . . ?
O1 C1 H1A 109.2 . . ?
O1 C1 H1B 109.2 . . ?
O1 C1 C2A 108.3(3) . . ?
O1 C1 C2B 111.8(4) . . ?
H1A C1 H1B 107.9 . . ?
C2B C1 H1A 109.2 . . ?
C2B C1 H1B 109.2 . . ?
N1 C2A C1 103.0(4) . . ?
N1 C2A H2AA 111.2 . . ?
N1 C2A H2AB 111.2 . . ?
C1 C2A H2AA 111.2 . . ?
C1 C2A H2AB 111.2 . . ?
H2AA C2A H2AB 109.1 . . ?
N1 C2B H2BA 110.5 . . ?
N1 C2B H2BB 110.5 . . ?
C1 C2B N1 106.1(5) . . ?
C1 C2B H2BA 110.5 . . ?
C1 C2B H2BB 110.5 . . ?
H2BA C2B H2BB 108.7 . . ?
N1 C3A H3AA 111.0 . . ?
N1 C3A H3AB 111.0 . . ?
C4 C3A N1 104.0(4) . . ?
C4 C3A H3AA 111.0 . . ?
C4 C3A H3AB 111.0 . . ?
H3AA C3A H3AB 109.0 . . ?
N1 C3B C4 102.9(6) . . ?
N1 C3B H3BA 111.2 . . ?
N1 C3B H3BB 111.2 . . ?
C4 C3B H3BA 111.2 . . ?
C4 C3B H3BB 111.2 . . ?
H3BA C3B H3BB 109.1 . . ?
N1 C5A C6 101.7(6) . . ?
N1 C5A H5AA 111.4 . . ?
N1 C5A H5AB 111.4 . . ?
C6 C5A H5AA 111.4 . . ?
C6 C5A H5AB 111.4 . . ?
H5AA C5A H5AB 109.3 . . ?
N1 C5B H5B 123.6 . . ?
C6 C5B N1 112.7(7) . . ?
C6 C5B H5B 123.6 . . ?
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 O3 1.6425(18) . ?
Si1 O1 1.647(2) . ?
Si1 O2 1.656(2) . ?
Si1 N1 2.182(3) . ?
Si1 C7 1.866(3) . ?
O4 C14 1.366(3) . ?
O4 C17 1.405(3) . ?
O3 C6 1.407(3) . ?
N2 C10 1.251(3) . ?
N2 C9 1.463(3) . ?
O1 C1 1.411(4) . ?
O2 C4 1.404(4) . ?
N1 C2A 1.461(6) . ?
N1 C2B 1.530(10) . ?
N1 C3A 1.509(6) . ?
N1 C3B 1.391(8) . ?
N1 C5A 1.459(10) . ?
N1 C5B 1.445(9) . ?
C11 C10 1.473(3) . ?
C11 C16 1.389(3) . ?
C11 C12 1.373(3) . ?
C10 H10 0.9300 . ?
C14 C13 1.377(4) . ?
C14 C15 1.387(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.510(4) . ?
C8 C7 1.511(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.373(3) . ?
C24 C29 1.381(4) . ?
C24 C21 1.499(3) . ?
C24 C25 1.385(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.388(3) . ?
C29 C28 1.396(3) . ?
C29 C30 1.451(4) . ?
C12 H12 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C15 H15 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.365(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C22 H22 0.9300 . ?
C22 C21 1.379(3) . ?
C22 C23 1.386(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.370(4) . ?
C21 C20 1.387(4) . ?
C18 C23 1.382(4) . ?
C18 C17 1.503(3) . ?
C18 C19 1.368(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(3) . ?
C26 H26 0.9300 . ?
C23 H23 0.9300 . ?
N3 C30 1.137(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C20 H20 0.9300 . ?
C20 C19 1.379(4) . ?
C19 H19 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3A 1.501(6) . ?
C4 C3B 1.635(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5A 1.593(11) . ?
C6 C5B 1.400(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2A 1.592(7) . ?
C1 C2B 1.461(8) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5B H5B 0.9300 . ?
