#=============================================================================
data_global
loop_
_journal_name_full                 'European Journal of Chemistry'
_journal_coden_ASTM                EJCUA9
_journal_volume                    16
_journal_issue                     4
_journal_year                      2025
_journal_page_first                345
_journal_page_last                 355
#============================================================================= 
data_PDL1729
_audit_creation_date               2025-08-17
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number       '2014/7'
#===END
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C60 H46 B2 N8 O4 S2 Si2'
_chemical_formula_sum              'C60 H46 B2 N8 O4 S2 Si2'
_chemical_formula_weight           1084.97
_chemical_melting_point            ?
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'
 'B' 'B' 0.0090 0.0039 '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'
 'S' 'S' 0.3331 0.5567 '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'

_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.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     9.2619(5)
_cell_length_b                     11.6769(8)
_cell_length_c                     13.9086(9)
_cell_angle_alpha                  111.337(6)
_cell_angle_beta                   99.104(5)
_cell_angle_gamma                  102.564(5)
_cell_volume                       1320.12(16)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      2695
_cell_measurement_temperature      173(2)
_cell_measurement_theta_max        73.4040
_cell_measurement_theta_min        3.5270
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      1.817
_exptl_absorpt_correction_T_max    0.906
_exptl_absorpt_correction_T_min    0.680
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              Colourless
_exptl_crystal_density_diffrn      1.365
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needles
_exptl_crystal_F_000               564
_exptl_crystal_size_max            0.38
_exptl_crystal_size_mid            0.145
_exptl_crystal_size_min            0.056
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0378
_diffrn_reflns_av_unetI/netI       0.0557
_diffrn_reflns_Laue_measured_fraction_full  0.981
_diffrn_reflns_Laue_measured_fraction_max  0.943
_diffrn_reflns_limit_h_max         9
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         15
_diffrn_reflns_limit_l_min         -17
_diffrn_reflns_number              7555
_diffrn_reflns_point_group_measured_fraction_full  0.981
_diffrn_reflns_point_group_measured_fraction_max  0.943
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           73.634
_diffrn_reflns_theta_min           3.534
_diffrn_ambient_temperature        173(2)
_diffrn_detector_area_resol_mean   10.4115
_diffrn_measured_fraction_theta_full  0.981
_diffrn_measured_fraction_theta_max  0.943
_diffrn_measurement_device_type    'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method         'omega scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3940
_reflns_number_total               5045
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2\s(I)'
_computing_cell_refinement         'CrysAlisPro, Rigaku OD'
_computing_data_collection         'CrysAlisPro, Rigaku OD'
_computing_data_reduction          'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics      'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL-1997 n/a (Sheldrick, 2008)'
_computing_structure_solution      'SHELXS-1997  (Sheldrick, 2008)'
_refine_diff_density_max           0.339
_refine_diff_density_min           -0.305
_refine_diff_density_rms           0.059
_refine_ls_extinction_coef         .
_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       352
_refine_ls_number_reflns           5045
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0637
_refine_ls_R_factor_gt             0.0470
_refine_ls_restrained_S_all        1.044
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+0.2241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1163
_refine_ls_wR_factor_ref           0.1320
_refine_special_details            ?
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H6A(0.032) H8A(0.04) H9A(0.042) H10A(0.038) H17A(0.047)
 H19A(0.062) H20A(0.065) H21A(0.053) H23A(0.045) H24A(0.058) H25A(0.053)
 H26A(0.051) H27A(0.043) H29A(0.039) H30A(0.047) H31A(0.048) H32A(0.055)
 H33A(0.047) H35A(0.048) H36A(0.061) H37A(0.063) H38A(0.06) H39A(0.047)
 Fixed X: H6A(0.4932) H8A(0.9164) H9A(0.9301) H10A(0.7256) H17A(0.5585)
 H19A(0.2165) H20A(0.1746) H21A(0.334) H23A(0.152) H24A(-0.0472) H25A(-0.0116)
 H26A(0.2224) H27A(0.4205) H29A(0.6306) H30A(0.8032) H31A(0.9496) H32A(0.9267)
 H33A(0.7586) H35A(0.4288) H36A(0.1978) H37A(-0.0285) H38A(-0.024) H39A(0.2063)
 Fixed Y: H6A(0.776) H8A(1.0328) H9A(0.9865) H10A(0.8325) H17A(0.9857)
 H19A(0.7118) H20A(0.6036) H21A(0.6901) H23A(0.621) H24A(0.7068) H25A(0.8781)
 H26A(0.9576) H27A(0.8699) H29A(0.7792) H30A(0.8721) H31A(0.7554) H32A(0.5466)
 H33A(0.4548) H35A(0.4352) H36A(0.3217) H37A(0.2684) H38A(0.3247) H39A(0.4409)
 Fixed Z: H6A(0.7765) H8A(0.8912) H9A(0.7149) H10A(0.574) H17A(1.2777)
 H19A(1.2639) H20A(1.0798) H21A(0.9926) H23A(0.587) H24A(0.5607) H25A(0.5091)
 H26A(0.4791) H27A(0.5022) H29A(0.3593) H30A(0.2837) H31A(0.1913) H32A(0.1767)
 H33A(0.2558) H35A(0.1386) H36A(0.0068) H37A(0.0557) H38A(0.2351) H39A(0.3673)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       direct
_atom_sites_solution_secondary     ?
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
 B1 B 0.4468(3) 0.6732(2) 0.5618(2) 0.0260(5) Uani 1 1 d . . . . .
 O2 O 0.51471(18) 0.64638(15) 0.47370(13) 0.0297(3) Uani 1 1 d . . . . .
 Si3 Si 0.53153(6) 0.53180(5) 0.37255(5) 0.02381(15) Uani 1 1 d . . . . .
 O4 O 0.59475(17) 0.42792(14) 0.40304(12) 0.0275(3) Uani 1 1 d . . . . .
 N5 N 0.5930(2) 0.79061(16) 0.66334(15) 0.0243(4) Uani 1 1 d . . . . .
 C6 C 0.5833(2) 0.8192(2) 0.76445(18) 0.0266(4) Uani 1 1 d . . . . .
 H6A H 0.4932 0.7760 0.7765 0.032 Uiso 1 1 calc R U . . .
 C7 C 0.7009(3) 0.9097(2) 0.85152(18) 0.0284(5) Uani 1 1 d . . . . .
 C8 C 0.8331(3) 0.9718(2) 0.8329(2) 0.0335(5) Uani 1 1 d . . . . .
 H8A H 0.9164 1.0328 0.8912 0.040 Uiso 1 1 calc R U . . .
 C9 C 0.8417(3) 0.9437(2) 0.7291(2) 0.0354(5) Uani 1 1 d . . . . .
 H9A H 0.9301 0.9865 0.7149 0.042 Uiso 1 1 calc R U . . .
 C10 C 0.7196(3) 0.8522(2) 0.6456(2) 0.0314(5) Uani 1 1 d . . . . .
 H10A H 0.7256 0.8325 0.5740 0.038 Uiso 1 1 calc R U . . .
 C11 C 0.6848(3) 0.9363(2) 0.96049(19) 0.0298(5) Uani 1 1 d . . . . .
 N12 N 0.7891(3) 1.0304(2) 1.04453(18) 0.0398(5) Uani 1 1 d . . . . .
 S13 S 0.73709(8) 1.03289(6) 1.15231(5) 0.04262(18) Uani 1 1 d . . . . .
 C14 C 0.5733(3) 0.9040(2) 1.07949(19) 0.0311(5) Uani 1 1 d . . . . .
 N15 N 0.5615(2) 0.86325(18) 0.97644(16) 0.0300(4) Uani 1 1 d . . . . .
 C16 C 0.4662(3) 0.8481(2) 1.1282(2) 0.0328(5) Uani 1 1 d . . . . .
 C17 C 0.4795(3) 0.9067(3) 1.2370(2) 0.0392(6) Uani 1 1 d . . . . .
 H17A H 0.5585 0.9857 1.2777 0.047 Uiso 1 1 calc R U . . .
 N18 N 0.3899(3) 0.8604(3) 1.2885(2) 0.0475(6) Uani 1 1 d . . . . .
 C19 C 0.2806(4) 0.7484(3) 1.2290(3) 0.0516(7) Uani 1 1 d . . . . .
 H19A H 0.2165 0.7118 1.2639 0.062 Uiso 1 1 calc R U . . .
 C20 C 0.2551(4) 0.6821(3) 1.1187(3) 0.0540(8) Uani 1 1 d . . . . .
 H20A H 0.1746 0.6036 1.0798 0.065 Uiso 1 1 calc R U . . .
 C21 C 0.3487(3) 0.7326(3) 1.0676(2) 0.0444(6) Uani 1 1 d . . . . .
 H21A H 0.3340 0.6901 0.9926 0.053 Uiso 1 1 calc R U . . .
 C22 C 0.3098(3) 0.7358(2) 0.54843(17) 0.0276(5) Uani 1 1 d . . . . .
 C23 C 0.1677(3) 0.6897(3) 0.5648(2) 0.0373(5) Uani 1 1 d . . . . .
 H23A H 0.1520 0.6210 0.5870 0.045 Uiso 1 1 calc R U . . .
 C24 C 0.0485(3) 0.7410(3) 0.5496(3) 0.0482(7) Uani 1 1 d . . . . .
 H24A H -0.0472 0.7068 0.5607 0.058 Uiso 1 1 calc R U . . .
 C25 C 0.0690(3) 0.8417(3) 0.5185(2) 0.0441(6) Uani 1 1 d . . . . .
 H25A H -0.0116 0.8781 0.5091 0.053 Uiso 1 1 calc R U . . .
 C26 C 0.2077(3) 0.8887(3) 0.5011(2) 0.0426(6) Uani 1 1 d . . . . .
 H26A H 0.2224 0.9576 0.4791 0.051 Uiso 1 1 calc R U . . .
 C27 C 0.3262(3) 0.8365(2) 0.5153(2) 0.0355(5) Uani 1 1 d . . . . .
 H27A H 0.4205 0.8699 0.5022 0.043 Uiso 1 1 calc R U . . .
 C28 C 0.6754(3) 0.6065(2) 0.31582(18) 0.0277(4) Uani 1 1 d . . . . .
 C29 C 0.6910(3) 0.7313(2) 0.3228(2) 0.0324(5) Uani 1 1 d . . . . .
 H29A H 0.6306 0.7792 0.3593 0.039 Uiso 1 1 calc R U . . .
 C30 C 0.7934(3) 0.7868(3) 0.2773(2) 0.0388(6) Uani 1 1 d . . . . .
 H30A H 0.8032 0.8721 0.2837 0.047 Uiso 1 1 calc R U . . .
 C31 C 0.8804(3) 0.7178(3) 0.2229(2) 0.0400(6) Uani 1 1 d . . . . .
 H31A H 0.9496 0.7554 0.1913 0.048 Uiso 1 1 calc R U . . .
 C32 C 0.8671(3) 0.5943(3) 0.2144(2) 0.0459(7) Uani 1 1 d . . . . .
 H32A H 0.9267 0.5466 0.1767 0.055 Uiso 1 1 calc R U . . .
 C33 C 0.7660(3) 0.5395(2) 0.2612(2) 0.0393(6) Uani 1 1 d . . . . .
 H33A H 0.7586 0.4548 0.2558 0.047 Uiso 1 1 calc R U . . .
 C34 C 0.3436(3) 0.4488(2) 0.26725(18) 0.0282(5) Uani 1 1 d . . . . .
 C35 C 0.3371(3) 0.4131(3) 0.1590(2) 0.0397(6) Uani 1 1 d . . . . .
 H35A H 0.4288 0.4352 0.1386 0.048 Uiso 1 1 calc R U . . .
 C36 C 0.1995(4) 0.3456(3) 0.0801(2) 0.0505(7) Uani 1 1 d . . . . .
 H36A H 0.1978 0.3217 0.0068 0.061 Uiso 1 1 calc R U . . .
 C37 C 0.0658(3) 0.3139(3) 0.1092(3) 0.0527(8) Uani 1 1 d . . . . .
 H37A H -0.0285 0.2684 0.0557 0.063 Uiso 1 1 calc R U . . .
 C38 C 0.0682(3) 0.3479(3) 0.2156(3) 0.0501(7) Uani 1 1 d . . . . .
 H38A H -0.0240 0.3247 0.2351 0.060 Uiso 1 1 calc R U . . .
 C39 C 0.2059(3) 0.4162(3) 0.2942(2) 0.0394(6) Uani 1 1 d . . . . .
 H39A H 0.2063 0.4409 0.3673 0.047 Uiso 1 1 calc R U . . .

loop_
  _atom_site_aniso_label
  _atom_site_aniso_U_11
  _atom_site_aniso_U_22
  _atom_site_aniso_U_33
  _atom_site_aniso_U_23
  _atom_site_aniso_U_13
  _atom_site_aniso_U_12
 B1 0.0282(12) 0.0224(11) 0.0231(11) 0.0059(9) 0.0070(10) 0.0053(9)
 O2 0.0328(8) 0.0274(8) 0.0289(8) 0.0087(6) 0.0140(7) 0.0096(6)
 Si3 0.0233(3) 0.0235(3) 0.0238(3) 0.0083(2) 0.0085(2) 0.0064(2)
 O4 0.0249(7) 0.0254(7) 0.0306(8) 0.0097(6) 0.0090(6) 0.0068(6)
 N5 0.0242(8) 0.0222(8) 0.0274(9) 0.0091(7) 0.0083(7) 0.0094(7)
 C6 0.0252(10) 0.0247(10) 0.0292(11) 0.0089(9) 0.0094(9) 0.0083(8)
 C7 0.0305(11) 0.0263(10) 0.0284(11) 0.0100(9) 0.0082(9) 0.0102(9)
 C8 0.0263(11) 0.0293(11) 0.0359(13) 0.0087(10) 0.0033(10) 0.0031(9)
 C9 0.0275(11) 0.0329(12) 0.0403(13) 0.0123(10) 0.0109(10) 0.0020(9)
 C10 0.0304(11) 0.0298(11) 0.0343(12) 0.0127(10) 0.0115(10) 0.0086(9)
 C11 0.0267(11) 0.0293(11) 0.0285(11) 0.0083(9) 0.0029(9) 0.0081(9)
 N12 0.0373(11) 0.0379(11) 0.0324(11) 0.0088(9) 0.0037(9) 0.0024(9)
 S13 0.0421(4) 0.0427(4) 0.0267(3) 0.0062(3) 0.0024(3) 0.0003(3)
 C14 0.0335(12) 0.0295(11) 0.0280(11) 0.0088(9) 0.0058(9) 0.0118(9)
 N15 0.0299(9) 0.0281(9) 0.0287(10) 0.0077(8) 0.0073(8) 0.0096(8)
 C16 0.0330(12) 0.0348(12) 0.0345(12) 0.0151(10) 0.0100(10) 0.0156(10)
 C17 0.0418(14) 0.0475(15) 0.0344(13) 0.0183(11) 0.0138(11) 0.0200(12)
 N18 0.0460(13) 0.0632(15) 0.0484(14) 0.0301(12) 0.0207(11) 0.0272(12)
 C19 0.0469(16) 0.067(2) 0.065(2) 0.0424(17) 0.0292(15) 0.0272(15)
 C20 0.0461(16) 0.0492(16) 0.067(2) 0.0251(15) 0.0211(15) 0.0089(13)
 C21 0.0432(14) 0.0417(14) 0.0424(15) 0.0135(12) 0.0132(12) 0.0069(12)
 C22 0.0288(11) 0.0284(10) 0.0209(10) 0.0058(8) 0.0050(9) 0.0084(9)
 C23 0.0320(12) 0.0382(13) 0.0476(15) 0.0215(11) 0.0137(11) 0.0131(10)
 C24 0.0330(13) 0.0639(18) 0.0585(18) 0.0308(15) 0.0179(13) 0.0214(13)
 C25 0.0397(14) 0.0539(16) 0.0419(15) 0.0162(13) 0.0083(12) 0.0280(12)
 C26 0.0473(15) 0.0418(14) 0.0458(15) 0.0226(12) 0.0104(12) 0.0202(12)
 C27 0.0327(12) 0.0365(12) 0.0402(14) 0.0194(11) 0.0087(10) 0.0104(10)
 C28 0.0261(10) 0.0306(11) 0.0253(11) 0.0111(9) 0.0064(9) 0.0077(9)
 C29 0.0282(11) 0.0363(12) 0.0363(12) 0.0178(10) 0.0098(10) 0.0110(9)
 C30 0.0354(12) 0.0394(13) 0.0471(15) 0.0257(12) 0.0096(11) 0.0091(10)
 C31 0.0324(12) 0.0492(15) 0.0424(14) 0.0243(12) 0.0153(11) 0.0065(11)
 C32 0.0465(15) 0.0463(15) 0.0544(17) 0.0216(13) 0.0327(14) 0.0168(12)
 C33 0.0425(14) 0.0322(12) 0.0465(15) 0.0144(11) 0.0240(12) 0.0121(11)
 C34 0.0261(10) 0.0250(10) 0.0306(11) 0.0095(9) 0.0039(9) 0.0080(8)
 C35 0.0393(14) 0.0424(14) 0.0331(13) 0.0158(11) 0.0057(11) 0.0063(11)
 C36 0.0566(18) 0.0446(15) 0.0358(14) 0.0119(12) -0.0047(13) 0.0075(13)
 C37 0.0381(15) 0.0411(15) 0.062(2) 0.0160(14) -0.0098(14) 0.0051(12)
 C38 0.0285(13) 0.0475(16) 0.064(2) 0.0169(14) 0.0047(13) 0.0080(11)
 C39 0.0303(12) 0.0391(13) 0.0416(14) 0.0111(11) 0.0084(11) 0.0072(10)

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 B1 O2 1.431(3) . ?
 B1 O4 1.436(3) 2_666 ?
 B1 N5 1.699(3) . ?
 B1 C22 1.615(3) . ?
 O2 Si3 1.6074(16) . ?
 Si3 O4 1.6120(16) . ?
 Si3 C28 1.867(2) . ?
 Si3 C34 1.881(2) . ?
 O4 B1 1.436(3) 2_666 ?
 N5 C6 1.345(3) . ?
 N5 C10 1.344(3) . ?
 C6 C7 1.386(3) . ?
 C7 C8 1.394(3) . ?
 C7 C11 1.471(3) . ?
 C8 C9 1.380(4) . ?
 C9 C10 1.388(3) . ?
 C11 N12 1.324(3) . ?
 C11 N15 1.370(3) . ?
 N12 S13 1.638(2) . ?
 S13 C14 1.733(2) . ?
 C14 N15 1.313(3) . ?
 C14 C16 1.457(3) . ?
 C16 C17 1.387(4) . ?
 C16 C21 1.399(4) . ?
 C17 N18 1.330(4) . ?
 N18 C19 1.338(4) . ?
 C19 C20 1.397(5) . ?
 C20 C21 1.372(4) . ?
 C22 C23 1.396(3) . ?
 C22 C27 1.399(3) . ?
 C23 C24 1.388(4) . ?
 C24 C25 1.380(4) . ?
 C25 C26 1.378(4) . ?
 C26 C27 1.388(4) . ?
 C28 C29 1.397(3) . ?
 C28 C33 1.396(3) . ?
 C29 C30 1.394(3) . ?
 C30 C31 1.379(4) . ?
 C31 C32 1.380(4) . ?
 C32 C33 1.394(4) . ?
 C34 C35 1.395(3) . ?
 C34 C39 1.399(3) . ?
 C35 C36 1.393(4) . ?
 C36 C37 1.380(5) . ?
 C37 C38 1.381(5) . ?
 C38 C39 1.392(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
 O2 B1 O4 116.93(19) . 2_666 ?
 O2 B1 N5 102.06(17) . . ?
 O2 B1 C22 113.12(19) . . ?
 O4 B1 N5 105.30(17) 2_666 . ?
 O4 B1 C22 111.63(19) 2_666 . ?
 C22 B1 N5 106.42(16) . . ?
 B1 O2 Si3 143.47(15) . . ?
 O2 Si3 O4 113.53(9) . . ?
 O2 Si3 C28 107.18(10) . . ?
 O2 Si3 C34 110.35(10) . . ?
 O4 Si3 C28 106.84(9) . . ?
 O4 Si3 C34 110.16(9) . . ?
 C28 Si3 C34 108.57(10) . . ?
 B1 O4 Si3 142.70(15) 2_666 . ?
 C6 N5 B1 118.64(17) . . ?
 C10 N5 B1 121.95(18) . . ?
 C10 N5 C6 119.38(19) . . ?
 N5 C6 C7 122.0(2) . . ?
 C6 C7 C8 118.6(2) . . ?
 C6 C7 C11 119.7(2) . . ?
 C8 C7 C11 121.7(2) . . ?
 C9 C8 C7 119.3(2) . . ?
 C8 C9 C10 119.1(2) . . ?
 N5 C10 C9 121.7(2) . . ?
 N12 C11 C7 120.8(2) . . ?
 N12 C11 N15 118.9(2) . . ?
 N15 C11 C7 120.2(2) . . ?
 C11 N12 S13 108.19(18) . . ?
 N12 S13 C14 92.71(11) . . ?
 N15 C14 S13 111.10(18) . . ?
 N15 C14 C16 125.3(2) . . ?
 C16 C14 S13 123.54(18) . . ?
 C14 N15 C11 109.1(2) . . ?
 C17 C16 C14 120.9(2) . . ?
 C17 C16 C21 117.8(3) . . ?
 C21 C16 C14 121.4(2) . . ?
 N18 C17 C16 124.9(3) . . ?
 C17 N18 C19 116.1(3) . . ?
 N18 C19 C20 123.9(3) . . ?
 C21 C20 C19 118.6(3) . . ?
 C20 C21 C16 118.7(3) . . ?
 C23 C22 B1 122.3(2) . . ?
 C23 C22 C27 116.5(2) . . ?
 C27 C22 B1 121.1(2) . . ?
 C24 C23 C22 122.0(2) . . ?
 C25 C24 C23 120.1(3) . . ?
 C26 C25 C24 119.2(2) . . ?
 C25 C26 C27 120.7(3) . . ?
 C26 C27 C22 121.5(2) . . ?
 C29 C28 Si3 120.43(18) . . ?
 C33 C28 Si3 122.06(18) . . ?
 C33 C28 C29 117.5(2) . . ?
 C30 C29 C28 121.3(2) . . ?
 C31 C30 C29 120.0(2) . . ?
 C30 C31 C32 120.0(2) . . ?
 C31 C32 C33 119.9(2) . . ?
 C32 C33 C28 121.4(2) . . ?
 C35 C34 Si3 121.25(18) . . ?
 C35 C34 C39 117.5(2) . . ?
 C39 C34 Si3 121.22(19) . . ?
 C36 C35 C34 121.7(3) . . ?
 C37 C36 C35 119.5(3) . . ?
 C36 C37 C38 120.3(3) . . ?
 C37 C38 C39 119.9(3) . . ?
 C38 C39 C34 121.1(3) . . ?

_olex2_submission_special_instructions  'No special instructions were received'