#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:34:36 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284883 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/90/1569049.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_1569049
loop_
_publ_author_name
'Tortajada, Andreu'
'Bole, Leonie J.'
'Mu, Manting'
'Stanford, Martin'
'Peñas-Defrutos, Marconi N'
'García-Melchor, Max'
'Hevia, Eva'
_publ_section_title
;
 Sodium mediated deprotonative borylation of arenes using sterically
 demanding B(CH₂SiMe₃)₃: unlocking
 polybasic behaviour and competing lateral borane sodiation.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              6538
_journal_page_last               6545
_journal_paper_doi               10.1039/d3sc01705b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C28 H63 B N3 Na O Si3'
_chemical_formula_sum            'C28 H63 B N3 Na O Si3'
_chemical_formula_weight         575.88
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-23T18:46:52-00:00
_audit_update_record
;
2023-03-01 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.0050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.11080(10)
_cell_length_b                   34.6407(2)
_cell_length_c                   11.54530(10)
_cell_measurement_reflns_used    22502
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      77.157
_cell_measurement_theta_min      4.32
_cell_volume                     3749.11(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_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    -57.00   0.00   0.50    0.30    --  -18.75 109.00  24.00  114
  2  ω     23.00  88.00   0.50    0.30    --   48.55-109.00 -71.00  130
  3  ω    104.00 171.00   0.50    1.00    --  107.14 109.00  24.00  134
  4  ω     35.00 108.00   0.50    1.00    --  107.14-109.00 -71.00  146
  5  ω    -90.00   5.00   0.50    0.30    --  -18.75 -77.00 -60.00  190
  6  ω    -25.00  23.00   0.50    0.30    --   48.55 -19.00-180.00   96
  7  ω    -22.00  62.00   0.50    0.30    --   48.55 -57.00 -90.00  168
  8  ω    -25.00  23.00   0.50    0.30    --   48.55 -19.00 -90.00   96
  9  ω    -24.00  40.00   0.50    0.30    --   48.55 -38.00 150.00  128
 10  ω    -25.00  23.00   0.50    0.30    --   48.55 -19.00  30.00   96
 11  ω     35.00  62.00   0.50    1.00    --  107.14 -57.00   0.00   54
 12  ω     35.00  62.00   0.50    1.00    --  107.14 -57.00 -90.00   54
 13  ω     35.00  62.00   0.50    1.00    --  107.14 -57.00  30.00   54
 14  ω     85.00 171.00   0.50    1.00    --  107.14  77.00 120.00  172
 15  ω     94.00 171.00   0.50    1.00    --  107.14  38.00  30.00  154
 16  ω     35.00 112.00   0.50    1.00    --  107.14-125.00-150.00  154
 17  ω     35.00  62.00   0.50    1.00    --  107.14 -57.00 -60.00   54
 18  ω     35.00 106.00   0.50    1.00    --  107.14 -99.00   0.00  142
 19  ω     95.00 171.00   0.50    1.00    --  107.14 125.00 -30.00  152
 20  ω     35.00 106.00   0.50    1.00    --  107.14 -99.00  60.00  142
 21  ω     93.00 171.00   0.50    1.00    --  107.14  57.00 -90.00  156
 22  ω     35.00  62.00   0.50    1.00    --  107.14 -57.00 120.00   54
 23  ω     35.00  62.00   0.50    1.00    --  107.14 -57.00  90.00   54
 24  ω     26.00 116.00   0.50    0.30    --   48.55  77.00-180.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0639472
_diffrn_orient_matrix_UB_12      -0.0398144
_diffrn_orient_matrix_UB_13      -0.0081256
_diffrn_orient_matrix_UB_21      0.0721243
_diffrn_orient_matrix_UB_22      0.0172569
_diffrn_orient_matrix_UB_23      -0.0844461
_diffrn_orient_matrix_UB_31      0.1330626
_diffrn_orient_matrix_UB_32      0.0097632
_diffrn_orient_matrix_UB_33      0.1162733
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            36567
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.492
_diffrn_reflns_theta_min         2.551
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.02
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         7760
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0504P)²+0.9218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1027
_reflns_Friedel_coverage         0
_reflns_number_gt                6627
_reflns_number_total             7760
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01705b2.cif
_cod_data_source_block           19EH064_MWS052
_cod_depositor_comments
'Adding full bibliography for 1569049--1569054.cif.'
_cod_database_code               1569049
_shelx_estimated_absorpt_t_min   0.813
_shelx_estimated_absorpt_t_max   0.932
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.175
_oxdiff_exptl_absorpt_empirical_full_min 0.886
_shelx_shelxl_version_number     2018/3
_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. Restrained distances
 C9B-C8A \\sim C9A-C8
 with sigma of 0.002
3. Rigid bond restraints
 Si1, C23, C24, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Si3, C26, C28, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C32, Si2, C31, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C8A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C4A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C9B)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C7A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5. Others
 Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C8A)=
 Sof(H8AA)=Sof(H8AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(N6A)=Sof(C5A)=
 Sof(H5AA)=Sof(H5AB)=Sof(N2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=
 Sof(H4AB)=Sof(H4AC)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(N2)=Sof(N6)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C8)=Sof(H8A)=
 Sof(H8B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C12B)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C29(H29A,H29B), C21(H21A,H21B), C5(H5A,H5B), C3(H3A,H3B),
 C8(H8A,H8B), C9A(H9AA,H9AB), C9B(H9BA,H9BB), C8A(H8AA,H8AB), C5A(H5AA,H5AB),
 C3A(H3AA,H3AB)
6.b Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C7A(H7AA,H7AB,H7AC),
 C4A(H4AA,H4AB,H4AC), C1A(H1AA,H1AB,H1AC)
6.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C17(H17), C15(H15), C16(H16)
6.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C28(H28A,H28B,
 H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C26(H26A,H26B,H26C), C32(H32A,
 H32B,H32C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C11(H11A,H11B,H11C),
 C12B(H12A,H12B,H12C), C12A(H12D,H12E,H12F)
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.13769(4) 0.44459(2) 0.89245(3) 0.03446(10) Uani 1 1 d . U . . .
Si2 Si 0.57126(4) 0.35473(2) 0.93835(4) 0.03771(10) Uani 1 1 d . U . . .
Si3 Si 0.11432(5) 0.31072(2) 0.78824(4) 0.04183(11) Uani 1 1 d . U . . .
Na1 Na 0.30099(6) 0.36741(2) 0.52036(5) 0.03572(13) Uani 1 1 d . . . . .
O19 O 0.46877(12) 0.44990(3) 0.77224(10) 0.0475(3) Uani 1 1 d . . . . .
N10 N 0.50379(14) 0.38681(4) 0.45602(13) 0.0476(3) Uani 1 1 d . . . . .
N2 N 0.0772(6) 0.34015(19) 0.3447(6) 0.0372(8) Uani 0.732(4) 1 d . . P A 1
C25 C 0.13934(14) 0.35540(4) 0.70935(12) 0.0328(3) Uani 1 1 d . . . . .
H25A H 0.139557 0.34686 0.62759 0.039 Uiso 1 1 calc R U . . .
H25B H 0.050631 0.370505 0.690767 0.039 Uiso 1 1 calc R U . . .
C13 C 0.24633(14) 0.42181(4) 0.65604(12) 0.0316(3) Uani 1 1 d . . . . .
C29 C 0.42615(14) 0.36398(4) 0.78375(12) 0.0299(3) Uani 1 1 d . . . . .
H29A H 0.470685 0.378329 0.733625 0.036 Uiso 1 1 calc R U . . .
H29B H 0.398697 0.338444 0.743337 0.036 Uiso 1 1 calc R U . . .
C21 C 0.27230(14) 0.40783(4) 0.89317(11) 0.0308(3) Uani 1 1 d . . . . .
H21A H 0.367161 0.419966 0.933987 0.037 Uiso 1 1 calc R U . . .
H21B H 0.266642 0.386719 0.948941 0.037 Uiso 1 1 calc R U . . .
N6 N 0.3735(4) 0.30645(14) 0.4501(5) 0.0499(10) Uani 0.732(4) 1 d . . P A 1
C14 C 0.12078(17) 0.42476(4) 0.54919(13) 0.0409(3) Uani 1 1 d . . . . .
H14 H 0.048888 0.405806 0.537029 0.049 Uiso 1 1 calc R U . . .
C18 C 0.34609(16) 0.45138(4) 0.66684(14) 0.0391(3) Uani 1 1 d . . . . .
C23 C 0.14187(19) 0.45035(5) 1.05573(14) 0.0477(3) Uani 1 1 d . U . . .
H23A H 0.104101 0.426966 1.079937 0.072 Uiso 1 1 calc R U . . .
H23B H 0.083294 0.472572 1.058842 0.072 Uiso 1 1 calc R U . . .
H23C H 0.240408 0.454531 1.113506 0.072 Uiso 1 1 calc R U . . .
C22 C 0.1752(2) 0.49308(4) 0.83930(16) 0.0508(4) Uani 1 1 d . U . . .
H22A H 0.275605 0.499785 0.88468 0.076 Uiso 1 1 calc R U . . .
H22B H 0.114276 0.512555 0.855968 0.076 Uiso 1 1 calc R U . . .
H22C H 0.155325 0.492245 0.749483 0.076 Uiso 1 1 calc R U . . .
B1 B 0.27180(15) 0.38721(4) 0.76359(13) 0.0274(3) Uani 1 1 d . . . . .
C17 C 0.3232(2) 0.48062(5) 0.57820(17) 0.0544(4) Uani 1 1 d . . . . .
H17 H 0.393896 0.499799 0.588719 0.065 Uiso 1 1 calc R U . . .
C24 C -0.05126(17) 0.43219(6) 0.79282(17) 0.0572(4) Uani 1 1 d . U . . .
H24A H -0.061496 0.43093 0.705066 0.086 Uiso 1 1 calc R U . . .
H24B H -0.115245 0.452055 0.80272 0.086 Uiso 1 1 calc R U . . .
H24C H -0.075867 0.407113 0.818548 0.086 Uiso 1 1 calc R U . . .
C15 C 0.0951(2) 0.45393(5) 0.45943(16) 0.0559(4) Uani 1 1 d . . . . .
H15 H 0.008002 0.454503 0.388777 0.067 Uiso 1 1 calc R U . . .
C16 C 0.1963(2) 0.48147(5) 0.47459(17) 0.0620(5) Uani 1 1 d . . . . .
H16 H 0.180074 0.501324 0.414069 0.074 Uiso 1 1 calc R U . . .
C28 C 0.2475(2) 0.27141(5) 0.8027(2) 0.0650(5) Uani 1 1 d . U . . .
H28A H 0.234745 0.261763 0.719396 0.098 Uiso 1 1 calc R U . . .
H28B H 0.233045 0.250252 0.853072 0.098 Uiso 1 1 calc R U . . .
H28C H 0.34432 0.281695 0.843222 0.098 Uiso 1 1 calc R U . . .
C30 C 0.5164(2) 0.33323(6) 1.06269(16) 0.0626(5) Uani 1 1 d . U . . .
H30A H 0.456998 0.351732 1.085576 0.094 Uiso 1 1 calc R U . . .
H30B H 0.601596 0.3272 1.136397 0.094 Uiso 1 1 calc R U . . .
H30C H 0.461958 0.309516 1.031049 0.094 Uiso 1 1 calc R U . . .
C31 C 0.6976(2) 0.31876(6) 0.91427(19) 0.0665(5) Uani 1 1 d . U . . .
H31A H 0.646458 0.294694 0.881192 0.1 Uiso 1 1 calc R U . . .
H31B H 0.775621 0.313621 0.994215 0.1 Uiso 1 1 calc R U . . .
H31C H 0.73662 0.32921 0.854835 0.1 Uiso 1 1 calc R U . . .
C26 C 0.1079(2) 0.31926(6) 0.94651(17) 0.0637(5) Uani 1 1 d . U . . .
H26A H 0.203218 0.326275 1.005597 0.096 Uiso 1 1 calc R U . . .
H26B H 0.076069 0.295679 0.975191 0.096 Uiso 1 1 calc R U . . .
H26C H 0.041102 0.340282 0.941417 0.096 Uiso 1 1 calc R U . . .
C32 C 0.6776(2) 0.39887(6) 1.00716(19) 0.0651(5) Uani 1 1 d . U . . .
H32A H 0.72151 0.408711 0.950427 0.098 Uiso 1 1 calc R U . . .
H32B H 0.752306 0.392415 1.087802 0.098 Uiso 1 1 calc R U . . .
H32C H 0.614782 0.418663 1.019388 0.098 Uiso 1 1 calc R U . . .
C20 C 0.5633(2) 0.48209(5) 0.7988(2) 0.0635(5) Uani 1 1 d . . . . .
H20A H 0.600449 0.484938 0.732133 0.095 Uiso 1 1 calc R U . . .
H20B H 0.642641 0.477906 0.878623 0.095 Uiso 1 1 calc R U . . .
H20C H 0.511644 0.505576 0.803889 0.095 Uiso 1 1 calc R U . . .
C27 C -0.0632(2) 0.28951(6) 0.68892(19) 0.0689(5) Uani 1 1 d . U . . .
H27A H -0.139329 0.307744 0.68383 0.103 Uiso 1 1 calc R U . . .
H27B H -0.07791 0.265288 0.726335 0.103 Uiso 1 1 calc R U . . .
H27C H -0.065056 0.284433 0.604835 0.103 Uiso 1 1 calc R U . . .
C5 C 0.2639(5) 0.29430(11) 0.3317(4) 0.0532(9) Uani 0.732(4) 1 d . . P A 1
H5A H 0.279011 0.266855 0.316151 0.064 Uiso 0.732(4) 1 calc R U P A 1
H5B H 0.272485 0.30979 0.26277 0.064 Uiso 0.732(4) 1 calc R U P A 1
C4 C 0.0780(9) 0.3639(2) 0.2419(5) 0.0549(12) Uani 0.732(4) 1 d . . P A 1
H4A H 0.172811 0.363109 0.237475 0.082 Uiso 0.732(4) 1 calc R U P A 1
H4B H 0.007105 0.354089 0.163639 0.082 Uiso 0.732(4) 1 calc R U P A 1
H4C H 0.054409 0.390564 0.255065 0.082 Uiso 0.732(4) 1 calc R U P A 1
C3 C 0.1157(3) 0.29930(7) 0.3332(2) 0.0487(6) Uani 0.732(4) 1 d . . P A 1
H3A H 0.045355 0.288378 0.255123 0.058 Uiso 0.732(4) 1 calc R U P A 1
H3B H 0.109054 0.284368 0.403903 0.058 Uiso 0.732(4) 1 calc R U P A 1
C1 C -0.0627(2) 0.34069(9) 0.3539(2) 0.0502(6) Uani 0.732(4) 1 d . . P A 1
H1A H -0.060762 0.324446 0.424057 0.075 Uiso 0.732(4) 1 calc R U P A 1
H1B H -0.087049 0.367232 0.367704 0.075 Uiso 0.732(4) 1 calc R U P A 1
H1C H -0.134354 0.330757 0.276278 0.075 Uiso 0.732(4) 1 calc R U P A 1
C8 C 0.5189(4) 0.31412(9) 0.4449(4) 0.0656(10) Uani 0.732(4) 1 d D . P A 1
H8A H 0.592018 0.313212 0.530738 0.079 Uiso 0.732(4) 1 calc R U P A 1
H8B H 0.541058 0.293474 0.395733 0.079 Uiso 0.732(4) 1 calc R U P A 1
C11 C 0.4603(3) 0.41462(9) 0.3568(3) 0.1023(10) Uani 1 1 d . . . . .
H11A H 0.37865 0.404556 0.286525 0.153 Uiso 1 1 calc R U . . .
H11B H 0.539557 0.419641 0.329529 0.153 Uiso 1 1 calc R U . . .
H11C H 0.433113 0.438688 0.386676 0.153 Uiso 1 1 calc R U . . .
C7 C 0.3998(4) 0.27690(8) 0.5460(3) 0.0662(8) Uani 0.732(4) 1 d . . P A 1
H7A H 0.473589 0.285919 0.623944 0.099 Uiso 0.732(4) 1 calc R U P A 1
H7B H 0.311589 0.2718 0.559944 0.099 Uiso 0.732(4) 1 calc R U P A 1
H7C H 0.43196 0.253128 0.51868 0.099 Uiso 0.732(4) 1 calc R U P A 1
C12B C 0.6236(3) 0.39602(14) 0.5613(3) 0.0739(10) Uani 0.732(4) 1 d . . P A 1
H12A H 0.602737 0.418601 0.602784 0.111 Uiso 0.732(4) 1 calc R U P A 1
H12B H 0.703782 0.401861 0.536141 0.111 Uiso 0.732(4) 1 calc R U P A 1
H12C H 0.648347 0.374085 0.619154 0.111 Uiso 0.732(4) 1 calc R U P A 1
C9A C 0.5264(4) 0.35215(9) 0.3881(3) 0.0682(9) Uani 0.732(4) 1 d D . P A 1
H9AA H 0.453908 0.352538 0.302009 0.082 Uiso 0.732(4) 1 calc R U P A 1
H9AB H 0.621157 0.354464 0.382014 0.082 Uiso 0.732(4) 1 calc R U P A 1
C9B C 0.5917(6) 0.35297(18) 0.4661(6) 0.0476(17) Uani 0.268(4) 1 d D U P A 2
H9BA H 0.636852 0.34465 0.554354 0.057 Uiso 0.268(4) 1 calc R U P A 2
H9BB H 0.667649 0.35854 0.433857 0.057 Uiso 0.268(4) 1 calc R U P A 2
C12A C 0.6052(9) 0.4202(2) 0.5496(7) 0.0533(19) Uani 0.268(4) 1 d . . P A 2
H12D H 0.549112 0.443813 0.542869 0.08 Uiso 0.268(4) 1 calc R U P A 2
H12E H 0.686365 0.42585 0.525542 0.08 Uiso 0.268(4) 1 calc R U P A 2
H12F H 0.640128 0.410915 0.636054 0.08 Uiso 0.268(4) 1 calc R U P A 2
C8A C 0.4940(8) 0.3224(2) 0.3897(7) 0.050(2) Uani 0.268(4) 1 d D U P A 2
H8AA H 0.42627 0.33305 0.309898 0.06 Uiso 0.268(4) 1 calc R U P A 2
H8AB H 0.548152 0.300985 0.371626 0.06 Uiso 0.268(4) 1 calc R U P A 2
C7A C 0.4995(16) 0.2859(3) 0.5812(10) 0.093(3) Uani 0.268(4) 1 d . U P A 2
H7AA H 0.436122 0.279662 0.625242 0.14 Uiso 0.268(4) 1 calc R U P A 2
H7AB H 0.532169 0.262006 0.555143 0.14 Uiso 0.268(4) 1 calc R U P A 2
H7AC H 0.582051 0.300407 0.637069 0.14 Uiso 0.268(4) 1 calc R U P A 2
N6A N 0.4208(9) 0.3098(4) 0.4689(10) 0.0351(18) Uani 0.268(4) 1 d . . P A 2
C5A C 0.3071(17) 0.2874(5) 0.3799(15) 0.085(4) Uani 0.268(4) 1 d . U P A 2
H5AA H 0.348668 0.273772 0.326167 0.102 Uiso 0.268(4) 1 calc R U P A 2
H5AB H 0.279966 0.267379 0.427931 0.102 Uiso 0.268(4) 1 calc R U P A 2
N2A N 0.1131(18) 0.3324(6) 0.354(2) 0.054(4) Uani 0.268(4) 1 d . . P A 2
C3A C 0.188(2) 0.3036(4) 0.3052(13) 0.099(4) Uani 0.268(4) 1 d . U P A 2
H3AA H 0.119959 0.282575 0.266155 0.118 Uiso 0.268(4) 1 calc R U P A 2
H3AB H 0.209523 0.316373 0.237288 0.118 Uiso 0.268(4) 1 calc R U P A 2
C4A C -0.0064(17) 0.3179(5) 0.3758(13) 0.130(5) Uani 0.268(4) 1 d . U P A 2
H4AA H -0.049236 0.338591 0.40785 0.195 Uiso 0.268(4) 1 calc R U P A 2
H4AB H -0.076715 0.308024 0.297324 0.195 Uiso 0.268(4) 1 calc R U P A 2
H4AC H 0.02408 0.296907 0.437184 0.195 Uiso 0.268(4) 1 calc R U P A 2
C1A C 0.050(3) 0.3597(9) 0.246(2) 0.094(9) Uani 0.268(4) 1 d . . P A 2
H1AA H 0.126338 0.371249 0.224892 0.141 Uiso 0.268(4) 1 calc R U P A 2
H1AB H -0.015555 0.345606 0.173803 0.141 Uiso 0.268(4) 1 calc R U P A 2
H1AC H -0.002633 0.380193 0.269334 0.141 Uiso 0.268(4) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.009 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C21 Si1 C23 109.05(6) . . ?
C21 Si1 C22 112.15(7) . . ?
C21 Si1 C24 114.93(7) . . ?
C22 Si1 C23 107.55(7) . . ?
C24 Si1 C23 105.94(8) . . ?
C24 Si1 C22 106.80(9) . . ?
C29 Si2 C30 116.64(7) . . ?
C29 Si2 C31 107.88(7) . . ?
C29 Si2 C32 112.81(7) . . ?
C30 Si2 C31 105.21(10) . . ?
C32 Si2 C30 106.73(10) . . ?
C32 Si2 C31 106.93(10) . . ?
C25 Si3 C28 114.97(8) . . ?
C25 Si3 C26 113.97(8) . . ?
C25 Si3 C27 107.49(8) . . ?
C28 Si3 C27 105.07(11) . . ?
C26 Si3 C28 108.24(10) . . ?
C26 Si3 C27 106.38(9) . . ?
N10 Na1 N2 115.83(15) . . ?
N10 Na1 C13 111.05(5) . . ?
N10 Na1 C29 104.05(4) . . ?
N10 Na1 C14 118.93(5) . . ?
N10 Na1 B1 126.10(5) . . ?
N2 Na1 C13 114.22(12) . . ?
N2 Na1 C29 137.44(16) . . ?
N2 Na1 C14 86.29(11) . . ?
N2 Na1 B1 116.88(14) . . ?
C13 Na1 C29 59.99(4) . . ?
C13 Na1 C14 29.74(4) . . ?
C13 Na1 B1 33.68(4) . . ?
C29 Na1 B1 33.53(4) . . ?
N6 Na1 N10 75.91(10) . . ?
N6 Na1 N2 73.16(14) . . ?
N6 Na1 C13 163.71(13) . . ?
N6 Na1 C29 104.44(13) . . ?
N6 Na1 C14 158.85(9) . . ?
N6 Na1 B1 130.25(13) . . ?
C14 Na1 C29 87.18(4) . . ?
C14 Na1 B1 55.36(4) . . ?
N6A Na1 N10 68.0(2) . . ?
N6A Na1 C13 158.8(2) . . ?
N6A Na1 C29 99.2(2) . . ?
N6A Na1 C14 169.3(2) . . ?
N6A Na1 B1 128.6(2) . . ?
N2A Na1 N10 112.3(5) . . ?
N2A Na1 C13 122.9(4) . . ?
N2A Na1 C29 136.3(5) . . ?
N2A Na1 C14 95.5(3) . . ?
N2A Na1 B1 121.6(5) . . ?
N2A Na1 N6A 74.0(4) . . ?
C18 O19 C20 118.10(13) . . ?
C11 N10 Na1 112.02(14) . . ?
C11 N10 C9A 100.5(2) . . ?
C11 N10 C9B 127.1(3) . . ?
C11 N10 C12A 88.9(3) . . ?
C12B N10 Na1 109.93(15) . . ?
C12B N10 C11 116.7(2) . . ?
C12B N10 C9A 112.8(2) . . ?
C9A N10 Na1 103.96(13) . . ?
C9B N10 Na1 107.6(3) . . ?
C9B N10 C12A 107.6(4) . . ?
C12A N10 Na1 111.6(3) . . ?
C4 N2 Na1 99.4(5) . . ?
C4 N2 C3 112.7(5) . . ?
C4 N2 C1 110.9(4) . . ?
C3 N2 Na1 103.7(2) . . ?
C1 N2 Na1 121.7(4) . . ?
C1 N2 C3 108.2(5) . . ?
Si3 C25 H25A 105.5 . . ?
Si3 C25 H25B 105.5 . . ?
H25A C25 H25B 106.1 . . ?
B1 C25 Si3 127.17(9) . . ?
B1 C25 H25A 105.5 . . ?
B1 C25 H25B 105.5 . . ?
C14 C13 Na1 81.47(8) . . ?
C14 C13 C18 113.98(12) . . ?
C14 C13 B1 122.74(12) . . ?
C18 C13 Na1 105.62(9) . . ?
C18 C13 B1 123.24(11) . . ?
B1 C13 Na1 85.45(7) . . ?
Si2 C29 Na1 155.78(6) . . ?
Si2 C29 H29A 106.2 . . ?
Si2 C29 H29B 106.2 . . ?
Na1 C29 H29A 57.9 . . ?
Na1 C29 H29B 66.2 . . ?
H29A C29 H29B 106.4 . . ?
B1 C29 Si2 124.57(9) . . ?
B1 C29 Na1 79.27(6) . . ?
B1 C29 H29A 106.2 . . ?
B1 C29 H29B 106.2 . . ?
Si1 C21 H21A 106.7 . . ?
Si1 C21 H21B 106.7 . . ?
H21A C21 H21B 106.6 . . ?
B1 C21 Si1 122.43(8) . . ?
B1 C21 H21A 106.7 . . ?
B1 C21 H21B 106.7 . . ?
C5 N6 Na1 109.8(3) . . ?
C5 N6 C8 114.8(4) . . ?
C8 N6 Na1 105.9(2) . . ?
C7 N6 Na1 110.0(3) . . ?
C7 N6 C5 111.5(3) . . ?
C7 N6 C8 104.4(4) . . ?
Na1 C14 H14 89.3 . . ?
C13 C14 Na1 68.79(8) . . ?
C13 C14 H14 118 . . ?
C15 C14 Na1 111.89(11) . . ?
C15 C14 C13 123.98(16) . . ?
C15 C14 H14 118 . . ?
O19 C18 C13 115.44(12) . . ?
O19 C18 C17 121.50(14) . . ?
C17 C18 C13 123.06(15) . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 B1 Na1 81.06(7) . . ?
C25 B1 C13 108.44(10) . . ?
C25 B1 C29 107.90(10) . . ?
C13 B1 Na1 60.87(6) . . ?
C13 B1 C29 108.66(10) . . ?
C29 B1 Na1 67.20(6) . . ?
C21 B1 Na1 166.57(9) . . ?
C21 B1 C25 110.79(10) . . ?
C21 B1 C13 107.98(10) . . ?
C21 B1 C29 112.97(10) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.53(17) . . ?
C16 C17 H17 120.2 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.22(16) . . ?
C16 C15 H15 120.4 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.22(15) . . ?
C15 C16 H16 119.9 . . ?
Si3 C28 H28A 109.5 . . ?
Si3 C28 H28B 109.5 . . ?
Si3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O19 C20 H20A 109.5 . . ?
O19 C20 H20B 109.5 . . ?
O19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C5 H5A 109.4 . . ?
N6 C5 H5B 109.4 . . ?
N6 C5 C3 111.3(3) . . ?
H5A C5 H5B 108 . . ?
C3 C5 H5A 109.4 . . ?
C3 C5 H5B 109.4 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C3 C5 113.7(3) . . ?
N2 C3 H3A 108.8 . . ?
N2 C3 H3B 108.8 . . ?
C5 C3 H3A 108.8 . . ?
C5 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N6 C8 H8A 109.1 . . ?
N6 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C9A C8 N6 112.5(3) . . ?
C9A C8 H8A 109.1 . . ?
C9A C8 H8B 109.1 . . ?
N10 C11 H11A 109.5 . . ?
N10 C11 H11B 109.5 . . ?
N10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C7 H7A 109.5 . . ?
N6 C7 H7B 109.5 . . ?
N6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N10 C12B H12A 109.5 . . ?
N10 C12B H12B 109.5 . . ?
N10 C12B H12C 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
N10 C9A H9AA 108.3 . . ?
N10 C9A H9AB 108.3 . . ?
C8 C9A N10 115.9(2) . . ?
C8 C9A H9AA 108.3 . . ?
C8 C9A H9AB 108.3 . . ?
H9AA C9A H9AB 107.4 . . ?
N10 C9B H9BA 110.5 . . ?
N10 C9B H9BB 110.5 . . ?
N10 C9B C8A 106.0(5) . . ?
H9BA C9B H9BB 108.7 . . ?
C8A C9B H9BA 110.5 . . ?
C8A C9B H9BB 110.5 . . ?
N10 C12A H12D 109.5 . . ?
N10 C12A H12E 109.5 . . ?
N10 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C9B C8A H8AA 111.2 . . ?
C9B C8A H8AB 111.2 . . ?
H8AA C8A H8AB 109.1 . . ?
N6A C8A C9B 102.9(7) . . ?
N6A C8A H8AA 111.2 . . ?
N6A C8A H8AB 111.2 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N6A C7A H7AA 109.5 . . ?
N6A C7A H7AB 109.5 . . ?
N6A C7A H7AC 109.5 . . ?
C8A N6A Na1 108.4(7) . . ?
C8A N6A C7A 119.0(9) . . ?
C8A N6A C5A 99.9(10) . . ?
C7A N6A Na1 112.4(7) . . ?
C5A N6A Na1 105.6(8) . . ?
C5A N6A C7A 110.1(11) . . ?
N6A C5A H5AA 106.9 . . ?
N6A C5A H5AB 106.9 . . ?
H5AA C5A H5AB 106.7 . . ?
C3A C5A N6A 121.7(14) . . ?
C3A C5A H5AA 106.9 . . ?
C3A C5A H5AB 106.9 . . ?
C3A N2A Na1 105.7(10) . . ?
C3A N2A C1A 103.0(18) . . ?
C4A N2A Na1 120.1(13) . . ?
C4A N2A C3A 114.9(17) . . ?
C4A N2A C1A 104.1(15) . . ?
C1A N2A Na1 107.5(16) . . ?
C5A C3A N2A 120.5(13) . . ?
C5A C3A H3AA 107.2 . . ?
C5A C3A H3AB 107.2 . . ?
N2A C3A H3AA 107.2 . . ?
N2A C3A H3AB 107.2 . . ?
H3AA C3A H3AB 106.8 . . ?
N2A C4A H4AA 109.5 . . ?
N2A C4A H4AB 109.5 . . ?
N2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
N2A C1A H1AA 109.5 . . ?
N2A C1A H1AB 109.5 . . ?
N2A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C21 1.8617(13) . ?
Si1 C23 1.8804(15) . ?
Si1 C22 1.8752(17) . ?
Si1 C24 1.8737(17) . ?
Si2 C29 1.8651(13) . ?
Si2 C30 1.8762(19) . ?
Si2 C31 1.8781(17) . ?
Si2 C32 1.8669(19) . ?
Si3 C25 1.8605(14) . ?
Si3 C28 1.878(2) . ?
Si3 C26 1.8760(18) . ?
Si3 C27 1.8802(19) . ?
Na1 N10 2.5198(14) . ?
Na1 N2 2.585(7) . ?
Na1 C13 2.6381(13) . ?
Na1 C29 2.8247(13) . ?
Na1 N6 2.470(5) . ?
Na1 C14 2.7985(15) . ?
Na1 B1 3.0106(15) . ?
Na1 N6A 2.518(12) . ?
Na1 N2A 2.46(2) . ?
O19 C18 1.3751(19) . ?
O19 C20 1.4250(19) . ?
N10 C11 1.434(3) . ?
N10 C12B 1.394(3) . ?
N10 C9A 1.497(3) . ?
N10 C9B 1.449(6) . ?
N10 C12A 1.652(7) . ?
N2 C4 1.446(9) . ?
N2 C3 1.487(6) . ?
N2 C1 1.459(6) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C25 B1 1.6648(19) . ?
C13 C14 1.4036(19) . ?
C13 C18 1.410(2) . ?
C13 B1 1.6749(18) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C29 B1 1.6926(18) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C21 B1 1.6560(18) . ?
N6 C5 1.462(5) . ?
N6 C8 1.516(5) . ?
N6 C7 1.458(6) . ?
C14 H14 0.95 . ?
C14 C15 1.400(2) . ?
C18 C17 1.396(2) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C17 H17 0.95 . ?
C17 C16 1.388(3) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C15 H15 0.95 . ?
C15 C16 1.362(3) . ?
C16 H16 0.95 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C5 C3 1.515(5) . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C8 C9A 1.486(4) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C12B H12A 0.98 . ?
C12B H12B 0.98 . ?
C12B H12C 0.98 . ?
C9A H9AA 0.99 . ?
C9A H9AB 0.99 . ?
C9B H9BA 0.99 . ?
C9B H9BB 0.99 . ?
C9B C8A 1.490(4) . ?
C12A H12D 0.98 . ?
C12A H12E 0.98 . ?
C12A H12F 0.98 . ?
C8A H8AA 0.99 . ?
C8A H8AB 0.99 . ?
C8A N6A 1.444(12) . ?
C7A H7AA 0.98 . ?
C7A H7AB 0.98 . ?
C7A H7AC 0.98 . ?
C7A N6A 1.492(15) . ?
N6A C5A 1.447(16) . ?
C5A H5AA 0.99 . ?
C5A H5AB 0.99 . ?
C5A C3A 1.313(18) . ?
N2A C3A 1.49(2) . ?
N2A C4A 1.41(2) . ?
N2A C1A 1.51(3) . ?
C3A H3AA 0.99 . ?
C3A H3AB 0.99 . ?
C4A H4AA 0.98 . ?
C4A H4AB 0.98 . ?
C4A H4AC 0.98 . ?
C1A H1AA 0.98 . ?
C1A H1AB 0.98 . ?
C1A H1AC 0.98 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 C21 B1 Na1 77.4(4) . . . . ?
Si1 C21 B1 C25 -73.59(13) . . . . ?
Si1 C21 B1 C13 45.02(14) . . . . ?
Si1 C21 B1 C29 165.22(9) . . . . ?
Si2 C29 B1 Na1 175.30(10) . . . . ?
Si2 C29 B1 C25 -112.94(11) . . . . ?
Si2 C29 B1 C13 129.68(10) . . . . ?
Si2 C29 B1 C21 9.88(15) . . . . ?
Si3 C25 B1 Na1 123.97(10) . . . . ?
Si3 C25 B1 C13 179.09(9) . . . . ?
Si3 C25 B1 C29 61.56(14) . . . . ?
Si3 C25 B1 C21 -62.58(14) . . . . ?
Na1 N10 C9A C8 -41.5(3) . . . . ?
Na1 N10 C9B C8A 54.6(5) . . . . ?
Na1 N2 C3 C5 -45.5(4) . . . . ?
Na1 C13 C14 C15 -102.76(16) . . . . ?
Na1 C13 C18 O19 -94.16(12) . . . . ?
Na1 C13 C18 C17 86.47(16) . . . . ?
Na1 C13 B1 C25 -68.08(9) . . . . ?
Na1 C13 B1 C29 48.96(9) . . . . ?
Na1 C13 B1 C21 171.82(9) . . . . ?
Na1 C29 B1 C25 71.76(8) . . . . ?
Na1 C29 B1 C13 -45.62(8) . . . . ?
Na1 C29 B1 C21 -165.42(10) . . . . ?
Na1 N6 C5 C3 -43.0(4) . . . . ?
Na1 N6 C8 C9A -43.2(4) . . . . ?
Na1 C14 C15 C16 -78.53(19) . . . . ?
Na1 N6A C5A C3A 27.6(19) . . . . ?
Na1 N2A C3A C5A 34(2) . . . . ?
O19 C18 C17 C16 -178.54(16) . . . . ?
N10 C9B C8A N6A -77.0(8) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C13 C18 C17 C16 0.8(3) . . . . ?
N6 C5 C3 N2 64.1(5) . . . . ?
N6 C8 C9A N10 62.2(5) . . . . ?
C14 C13 C18 O19 178.37(12) . . . . ?
C14 C13 C18 C17 -1.0(2) . . . . ?
C14 C13 B1 Na1 76.82(12) . . . . ?
C14 C13 B1 C25 8.74(17) . . . . ?
C14 C13 B1 C29 125.78(13) . . . . ?
C14 C13 B1 C21 -111.36(13) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C18 C13 C14 Na1 103.38(11) . . . . ?
C18 C13 C14 C15 0.6(2) . . . . ?
C18 C13 B1 Na1 -105.72(13) . . . . ?
C18 C13 B1 C25 -173.79(12) . . . . ?
C18 C13 B1 C29 -56.75(15) . . . . ?
C18 C13 B1 C21 66.11(15) . . . . ?
C18 C17 C16 C15 -0.1(3) . . . . ?
C23 Si1 C21 B1 164.22(11) . . . . ?
C22 Si1 C21 B1 -76.77(12) . . . . ?
B1 C13 C14 Na1 -78.94(11) . . . . ?
B1 C13 C14 C15 178.30(14) . . . . ?
B1 C13 C18 O19 0.70(19) . . . . ?
B1 C13 C18 C17 -178.66(14) . . . . ?
C24 Si1 C21 B1 45.47(14) . . . . ?
C28 Si3 C25 B1 -69.10(14) . . . . ?
C30 Si2 C29 Na1 -142.22(16) . . . . ?
C30 Si2 C29 B1 49.08(14) . . . . ?
C31 Si2 C29 Na1 -24.17(19) . . . . ?
C31 Si2 C29 B1 167.13(12) . . . . ?
C26 Si3 C25 B1 56.70(14) . . . . ?
C32 Si2 C29 Na1 93.70(17) . . . . ?
C32 Si2 C29 B1 -74.99(13) . . . . ?
C20 O19 C18 C13 -170.18(15) . . . . ?
C20 O19 C18 C17 9.2(2) . . . . ?
C27 Si3 C25 B1 174.33(13) . . . . ?
C5 N6 C8 C9A 78.1(5) . . . . ?
C4 N2 C3 C5 61.1(6) . . . . ?
C1 N2 C3 C5 -176.0(3) . . . . ?
C8 N6 C5 C3 -162.2(4) . . . . ?
C11 N10 C9A C8 -157.6(3) . . . . ?
C11 N10 C9B C8A -82.6(6) . . . . ?
C7 N6 C5 C3 79.2(4) . . . . ?
C7 N6 C8 C9A -159.4(3) . . . . ?
C12B N10 C9A C8 77.5(4) . . . . ?
C9B C8A N6A Na1 57.1(7) . . . . ?
C9B C8A N6A C7A -73.0(12) . . . . ?
C9B C8A N6A C5A 167.3(9) . . . . ?
C12A N10 C9B C8A 175.0(5) . . . . ?
C8A N6A C5A C3A -84.8(19) . . . . ?
C7A N6A C5A C3A 149.2(17) . . . . ?
N6A C5A C3A N2A -46(3) . . . . ?
C4A N2A C3A C5A -101(2) . . . . ?
C1A N2A C3A C5A 146(2) . . . . ?
