data_mo_b20220729c_0m
_audit_creation_date               2022-08-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number       '2018/3'
_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. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C43 H46 B N3 Si'
_chemical_formula_sum              'C43 H46 B N3 Si'
_chemical_formula_weight           643.73
_chemical_absolute_configuration   rm
_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' 0.0033 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'
 'B' 'B' 0.0013 0.0007 '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'
 'Si' 'Si' 0.0817 0.0704 '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        'orthorhombic'
_space_group_IT_number             19
_space_group_name_H-M_alt          'P 21 21 21'
_space_group_name_Hall             'P 2ac 2ab'
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'

_cell_length_a                     12.4579(7)
_cell_length_b                     12.458
_cell_length_c                     22.8214(14)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3541.9(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9347
_cell_measurement_temperature      119.96
_cell_measurement_theta_max        27.45
_cell_measurement_theta_min        2.31
_shelx_estimated_absorpt_T_max     0.995
_shelx_estimated_absorpt_T_min     0.990
_exptl_absorpt_coefficient_mu      0.101
_exptl_absorpt_correction_T_max    0.7456
_exptl_absorpt_correction_T_min    0.5976
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1348 before and 0.0853 after correction.
The Ratio of minimum to maximum transmission is 0.8015.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_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      1.207
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1376
_exptl_crystal_size_max            0.1
_exptl_crystal_size_mid            0.08
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0831
_diffrn_reflns_av_unetI/netI       0.0327
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         16
_diffrn_reflns_limit_h_min         -16
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         29
_diffrn_reflns_limit_l_min         -29
_diffrn_reflns_number              128981
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.578
_diffrn_reflns_theta_min           1.862
_diffrn_ambient_temperature        119.96
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.997
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_source_current             1.0
_diffrn_source_power               0.05
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.797
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.999
_reflns_number_gt                  7366
_reflns_number_total               8176
_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 > 2σ(I)'
_computing_cell_refinement         'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT v8.37A (Bruker, 2015)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.205
_refine_diff_density_min           -0.259
_refine_diff_density_rms           0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 3113 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.03(4)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.106
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       435
_refine_ls_number_reflns           8176
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0448
_refine_ls_R_factor_gt             0.0347
_refine_ls_restrained_S_all        1.106
_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/[σ²(Fo²)+(0.0216P)²+1.4117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0755
_refine_ls_wR_factor_ref           0.0833
_refine_special_details            ?
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C20(H20), C21(H21), C38(H38), C40(H40), C42(H42)
1.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C39(H39A,H39B), C43(H43A,H43B), C36(H36A,H36B), C37(H37A,
 H37B), C35(H35A,H35B)
1.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C16(H16), C15(H15), C11(H11), C17(H17), C28(H28), C10(H10), C9(H9),
 C26(H26), C12(H12), C25(H25), C8(H8), C14(H14), C5(H5), C29(H29), C24(H24),
 C3(H3), C22(H22), C6(H6), C32(H32), C23(H23), C4(H4), C30(H30)
1.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_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
 Si1 Si 0.13306(5) 0.44806(5) 0.60071(3) 0.01698(12) Uani 1 1 d . . . . .
 N2 N 0.36609(15) 0.37135(14) 0.57579(8) 0.0169(3) Uani 1 1 d . . . . .
 N3 N 0.32023(15) 0.53872(14) 0.54291(8) 0.0190(4) Uani 1 1 d . . . . .
 N1 N 0.27626(14) 0.25355(14) 0.63488(7) 0.0157(4) Uani 1 1 d . . . . .
 C18 C 0.54223(17) 0.31218(18) 0.61909(9) 0.0186(4) Uani 1 1 d . . . . .
 C20 C 0.44238(17) 0.28281(17) 0.58397(9) 0.0171(4) Uani 1 1 d . . . . .
 H20 H 0.465450 0.256551 0.544518 0.021 Uiso 1 1 calc R U . . .
 C19 C 0.5503(2) 0.40538(19) 0.65184(10) 0.0233(5) Uani 1 1 d . . . . .
 H19 H 0.491622 0.454053 0.653039 0.028 Uiso 1 1 calc R U . . .
 C41 C 0.39958(19) 0.45141(19) 0.79104(10) 0.0241(5) Uani 1 1 d . . . . .
 H41A H 0.411304 0.474608 0.750042 0.029 Uiso 1 1 calc R U . . .
 H41B H 0.438942 0.501278 0.817101 0.029 Uiso 1 1 calc R U . . .
 C13 C 0.39425(17) 0.46116(17) 0.54285(9) 0.0172(4) Uani 1 1 d . . . . .
 C27 C 0.34364(17) 0.10426(17) 0.57156(9) 0.0178(4) Uani 1 1 d . . . . .
 C21 C 0.37284(17) 0.19407(16) 0.61352(9) 0.0162(4) Uani 1 1 d . . . . .
 H21 H 0.412604 0.163607 0.647761 0.019 Uiso 1 1 calc R U . . .
 C16 C 0.6436(2) 0.4285(2) 0.68307(10) 0.0296(5) Uani 1 1 d . . . . .
 H16 H 0.647979 0.492364 0.705708 0.036 Uiso 1 1 calc R U . . .
 C15 C 0.7231(2) 0.2652(2) 0.64880(11) 0.0313(6) Uani 1 1 d . . . . .
 H15 H 0.782191 0.217050 0.647593 0.038 Uiso 1 1 calc R U . . .
 C11 C 0.51306(19) 0.5668(2) 0.48407(10) 0.0263(5) Uani 1 1 d . . . . .
 H11 H 0.578590 0.576181 0.463405 0.032 Uiso 1 1 calc R U . . .
 C17 C 0.62963(19) 0.24179(19) 0.61793(10) 0.0249(5) Uani 1 1 d . . . . .
 H17 H 0.625164 0.177297 0.595860 0.030 Uiso 1 1 calc R U . . .
 C28 C 0.0415(2) 0.07578(18) 0.65958(11) 0.0264(5) Uani 1 1 d . . . . .
 H28 H -0.009861 0.039408 0.636069 0.032 Uiso 1 1 calc R U . . .
 C10 C 0.4375(2) 0.64865(19) 0.48561(10) 0.0258(5) Uani 1 1 d . . . . .
 H10 H 0.450835 0.715550 0.467002 0.031 Uiso 1 1 calc R U . . .
 C9 C 0.34251(19) 0.63001(18) 0.51497(10) 0.0225(5) Uani 1 1 d . . . . .
 H9 H 0.290034 0.685329 0.515292 0.027 Uiso 1 1 calc R U . . .
 C39 C 0.2633(2) 0.42062(19) 0.86926(10) 0.0274(5) Uani 1 1 d . . . . .
 H39A H 0.302436 0.470122 0.895652 0.033 Uiso 1 1 calc R U . . .
 H39B H 0.186154 0.423327 0.879459 0.033 Uiso 1 1 calc R U . . .
 C7 C 0.15052(17) 0.58653(17) 0.63231(9) 0.0178(4) Uani 1 1 d . . . . .
 C26 C 0.35272(19) -0.00148(17) 0.58964(10) 0.0220(5) Uani 1 1 d . . . . .
 H26 H 0.376167 -0.016896 0.628349 0.026 Uiso 1 1 calc R U . . .
 C12 C 0.49205(19) 0.47112(19) 0.51294(10) 0.0232(5) Uani 1 1 d . . . . .
 H12 H 0.542501 0.413950 0.512478 0.028 Uiso 1 1 calc R U . . .
 C25 C 0.30759(18) 0.12568(18) 0.51489(10) 0.0208(4) Uani 1 1 d . . . . .
 H25 H 0.299857 0.197914 0.502237 0.025 Uiso 1 1 calc R U . . .
 C8 C 0.07103(18) 0.66434(18) 0.62360(10) 0.0217(5) Uani 1 1 d . . . . .
 H8 H 0.007931 0.645596 0.602592 0.026 Uiso 1 1 calc R U . . .
 C14 C 0.7299(2) 0.3587(2) 0.68117(11) 0.0324(6) Uani 1 1 d . . . . .
 H14 H 0.793780 0.375018 0.702111 0.039 Uiso 1 1 calc R U . . .
 C5 C 0.0820(2) 0.76830(19) 0.64489(11) 0.0268(5) Uani 1 1 d . . . . .
 H5 H 0.027373 0.819892 0.637764 0.032 Uiso 1 1 calc R U . . .
 C43 C 0.4261(2) 0.3026(2) 0.86338(10) 0.0282(5) Uani 1 1 d . . . . .
 H43A H 0.453689 0.228859 0.869207 0.034 Uiso 1 1 calc R U . . .
 H43B H 0.465639 0.351472 0.889911 0.034 Uiso 1 1 calc R U . . .
 C38 C 0.3056(2) 0.30660(19) 0.87706(10) 0.0255(5) Uani 1 1 d . . . . .
 H38 H 0.293898 0.283683 0.918562 0.031 Uiso 1 1 calc R U . . .
 C40 C 0.27928(19) 0.45525(19) 0.80536(10) 0.0230(5) Uani 1 1 d . . . . .
 H40 H 0.251840 0.530020 0.799899 0.028 Uiso 1 1 calc R U . . .
 C29 C 0.0376(2) 0.0691(2) 0.71985(11) 0.0301(6) Uani 1 1 d . . . . .
 H29 H -0.015573 0.026272 0.738375 0.036 Uiso 1 1 calc R U . . .
 C24 C 0.28295(18) 0.04251(19) 0.47687(10) 0.0240(5) Uani 1 1 d . . . . .
 H24 H 0.258611 0.057813 0.438315 0.029 Uiso 1 1 calc R U . . .
 C2 C 0.01340(18) 0.38929(19) 0.63977(11) 0.0250(5) Uani 1 1 d . . . . .
 H2A H 0.032446 0.374060 0.680599 0.038 Uiso 1 1 calc R U . . .
 H2B H -0.008314 0.322604 0.620322 0.038 Uiso 1 1 calc R U . . .
 H2C H -0.046152 0.440654 0.638707 0.038 Uiso 1 1 calc R U . . .
 C3 C 0.1722(2) 0.79653(19) 0.67637(11) 0.0295(6) Uani 1 1 d . . . . .
 H3 H 0.179990 0.867589 0.690863 0.035 Uiso 1 1 calc R U . . .
 C22 C 0.2939(2) -0.0636(2) 0.49526(11) 0.0278(5) Uani 1 1 d . . . . .
 H22 H 0.278104 -0.120774 0.469109 0.033 Uiso 1 1 calc R U . . .
 C6 C 0.24107(19) 0.61762(19) 0.66478(10) 0.0228(5) Uani 1 1 d . . . . .
 H6 H 0.296395 0.566741 0.671801 0.027 Uiso 1 1 calc R U . . .
 C32 C 0.1116(2) 0.12512(19) 0.75324(10) 0.0266(5) Uani 1 1 d . . . . .
 H32 H 0.107330 0.119103 0.794676 0.032 Uiso 1 1 calc R U . . .
 C36 C 0.21813(19) 0.37832(17) 0.76467(10) 0.0198(4) Uani 1 1 d . . . . .
 H36A H 0.226898 0.402085 0.723556 0.024 Uiso 1 1 calc R U . . .
 H36B H 0.140672 0.380593 0.774281 0.024 Uiso 1 1 calc R U . . .
 C23 C 0.3279(2) -0.08537(19) 0.55174(11) 0.0272(5) Uani 1 1 d . . . . .
 H23 H 0.334232 -0.157595 0.564648 0.033 Uiso 1 1 calc R U . . .
 C4 C 0.2517(2) 0.7205(2) 0.68678(11) 0.0283(5) Uani 1 1 d . . . . .
 H4 H 0.313309 0.739232 0.709044 0.034 Uiso 1 1 calc R U . . .
 C30 C 0.12193(18) 0.13669(17) 0.63405(10) 0.0208(4) Uani 1 1 d . . . . .
 H30 H 0.126193 0.140009 0.592525 0.025 Uiso 1 1 calc R U . . .
 C42 C 0.44241(19) 0.33733(19) 0.79930(10) 0.0239(5) Uani 1 1 d . . . . .
 H42 H 0.520670 0.335548 0.789589 0.029 Uiso 1 1 calc R U . . .
 C31 C 0.19714(17) 0.19352(16) 0.66745(9) 0.0169(4) Uani 1 1 d . . . . .
 C1 C 0.08936(19) 0.4545(2) 0.52199(10) 0.0280(5) Uani 1 1 d . . . . .
 H1A H 0.024381 0.498503 0.518852 0.042 Uiso 1 1 calc R U . . .
 H1B H 0.074265 0.381888 0.507738 0.042 Uiso 1 1 calc R U . . .
 H1C H 0.146641 0.486610 0.498333 0.042 Uiso 1 1 calc R U . . .
 C33 C 0.19257(18) 0.19022(17) 0.72951(10) 0.0192(4) Uani 1 1 d . . . . .
 C37 C 0.2441(2) 0.23054(19) 0.83625(10) 0.0232(5) Uani 1 1 d . . . . .
 H37A H 0.166718 0.232863 0.846060 0.028 Uiso 1 1 calc R U . . .
 H37B H 0.269673 0.156161 0.842423 0.028 Uiso 1 1 calc R U . . .
 C35 C 0.38149(18) 0.26054(18) 0.75843(10) 0.0208(5) Uani 1 1 d . . . . .
 H35A H 0.409339 0.186751 0.763731 0.025 Uiso 1 1 calc R U . . .
 H35B H 0.394234 0.281814 0.717217 0.025 Uiso 1 1 calc R U . . .
 C34 C 0.25959(18) 0.26173(17) 0.77095(9) 0.0182(4) Uani 1 1 d . . . . .
 B1 B 0.26589(19) 0.35401(18) 0.60665(10) 0.0166(5) Uani 1 1 d . . . . .


_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
 Si1 C7 1.882(2) . ?
 Si1 C2 1.885(2) . ?
 Si1 C1 1.879(2) . ?
 Si1 B1 2.032(2) . ?
 N2 C20 1.468(3) . ?
 N2 C13 1.393(3) . ?
 N2 B1 1.449(3) . ?
 N3 C13 1.336(3) . ?
 N3 C9 1.333(3) . ?
 N1 C21 1.495(3) . ?
 N1 C31 1.443(3) . ?
 N1 B1 1.413(3) . ?
 C18 C20 1.524(3) . ?
 C18 C19 1.384(3) . ?
 C18 C17 1.398(3) . ?
 C20 H20 1.0000 . ?
 C20 C21 1.558(3) . ?
 C19 H19 0.9500 . ?
 C19 C16 1.394(3) . ?
 C41 H41A 0.9900 . ?
 C41 H41B 0.9900 . ?
 C41 C40 1.535(3) . ?
 C41 C42 1.530(3) . ?
 C13 C12 1.402(3) . ?
 C27 C21 1.517(3) . ?
 C27 C26 1.385(3) . ?
 C27 C25 1.395(3) . ?
 C21 H21 1.0000 . ?
 C16 H16 0.9500 . ?
 C16 C14 1.384(4) . ?
 C15 H15 0.9500 . ?
 C15 C17 1.392(3) . ?
 C15 C14 1.382(4) . ?
 C11 H11 0.9500 . ?
 C11 C10 1.389(3) . ?
 C11 C12 1.386(3) . ?
 C17 H17 0.9500 . ?
 C28 H28 0.9500 . ?
 C28 C29 1.379(3) . ?
 C28 C30 1.385(3) . ?
 C10 H10 0.9500 . ?
 C10 C9 1.380(3) . ?
 C9 H9 0.9500 . ?
 C39 H39A 0.9900 . ?
 C39 H39B 0.9900 . ?
 C39 C38 1.525(3) . ?
 C39 C40 1.534(3) . ?
 C7 C8 1.400(3) . ?
 C7 C6 1.404(3) . ?
 C26 H26 0.9500 . ?
 C26 C23 1.392(3) . ?
 C12 H12 0.9500 . ?
 C25 H25 0.9500 . ?
 C25 C24 1.386(3) . ?
 C8 H8 0.9500 . ?
 C8 C5 1.390(3) . ?
 C14 H14 0.9500 . ?
 C5 H5 0.9500 . ?
 C5 C3 1.379(4) . ?
 C43 H43A 0.9900 . ?
 C43 H43B 0.9900 . ?
 C43 C38 1.534(3) . ?
 C43 C42 1.539(3) . ?
 C38 H38 1.0000 . ?
 C38 C37 1.534(3) . ?
 C40 H40 1.0000 . ?
 C40 C36 1.537(3) . ?
 C29 H29 0.9500 . ?
 C29 C32 1.385(3) . ?
 C24 H24 0.9500 . ?
 C24 C22 1.394(3) . ?
 C2 H2A 0.9800 . ?
 C2 H2B 0.9800 . ?
 C2 H2C 0.9800 . ?
 C3 H3 0.9500 . ?
 C3 C4 1.391(4) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.383(3) . ?
 C6 H6 0.9500 . ?
 C6 C4 1.383(3) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.403(3) . ?
 C36 H36A 0.9900 . ?
 C36 H36B 0.9900 . ?
 C36 C34 1.548(3) . ?
 C23 H23 0.9500 . ?
 C4 H4 0.9500 . ?
 C30 H30 0.9500 . ?
 C30 C31 1.400(3) . ?
 C42 H42 1.0000 . ?
 C42 C35 1.537(3) . ?
 C31 C33 1.418(3) . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9800 . ?
 C33 C34 1.544(3) . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 C34 1.552(3) . ?
 C35 H35A 0.9900 . ?
 C35 H35B 0.9900 . ?
 C35 C34 1.545(3) . ?

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
 C7 Si1 C2 105.44(10) . . ?
 C7 Si1 B1 114.13(10) . . ?
 C2 Si1 B1 112.86(10) . . ?
 C1 Si1 C7 111.12(11) . . ?
 C1 Si1 C2 103.87(11) . . ?
 C1 Si1 B1 108.94(11) . . ?
 C13 N2 C20 120.60(18) . . ?
 C13 N2 B1 126.79(18) . . ?
 B1 N2 C20 112.58(17) . . ?
 C9 N3 C13 118.22(19) . . ?
 C31 N1 C21 117.43(16) . . ?
 B1 N1 C21 111.34(17) . . ?
 B1 N1 C31 129.13(19) . . ?
 C19 C18 C20 123.0(2) . . ?
 C19 C18 C17 118.7(2) . . ?
 C17 C18 C20 118.4(2) . . ?
 N2 C20 C18 114.50(17) . . ?
 N2 C20 H20 108.5 . . ?
 N2 C20 C21 103.18(16) . . ?
 C18 C20 H20 108.5 . . ?
 C18 C20 C21 113.35(17) . . ?
 C21 C20 H20 108.5 . . ?
 C18 C19 H19 119.7 . . ?
 C18 C19 C16 120.7(2) . . ?
 C16 C19 H19 119.7 . . ?
 H41A C41 H41B 108.2 . . ?
 C40 C41 H41A 109.6 . . ?
 C40 C41 H41B 109.6 . . ?
 C42 C41 H41A 109.6 . . ?
 C42 C41 H41B 109.6 . . ?
 C42 C41 C40 110.08(19) . . ?
 N2 C13 C12 123.6(2) . . ?
 N3 C13 N2 113.99(18) . . ?
 N3 C13 C12 122.4(2) . . ?
 C26 C27 C21 119.59(19) . . ?
 C26 C27 C25 119.0(2) . . ?
 C25 C27 C21 121.43(19) . . ?
 N1 C21 C20 103.71(15) . . ?
 N1 C21 C27 112.23(17) . . ?
 N1 C21 H21 109.4 . . ?
 C20 C21 H21 109.4 . . ?
 C27 C21 C20 112.54(17) . . ?
 C27 C21 H21 109.4 . . ?
 C19 C16 H16 119.9 . . ?
 C14 C16 C19 120.1(2) . . ?
 C14 C16 H16 119.9 . . ?
 C17 C15 H15 120.0 . . ?
 C14 C15 H15 120.0 . . ?
 C14 C15 C17 119.9(2) . . ?
 C10 C11 H11 120.3 . . ?
 C12 C11 H11 120.3 . . ?
 C12 C11 C10 119.4(2) . . ?
 C18 C17 H17 119.7 . . ?
 C15 C17 C18 120.7(2) . . ?
 C15 C17 H17 119.7 . . ?
 C29 C28 H28 120.7 . . ?
 C29 C28 C30 118.6(2) . . ?
 C30 C28 H28 120.7 . . ?
 C11 C10 H10 121.0 . . ?
 C9 C10 C11 118.0(2) . . ?
 C9 C10 H10 121.0 . . ?
 N3 C9 C10 123.7(2) . . ?
 N3 C9 H9 118.2 . . ?
 C10 C9 H9 118.2 . . ?
 H39A C39 H39B 108.3 . . ?
 C38 C39 H39A 109.8 . . ?
 C38 C39 H39B 109.8 . . ?
 C38 C39 C40 109.16(19) . . ?
 C40 C39 H39A 109.8 . . ?
 C40 C39 H39B 109.8 . . ?
 C8 C7 Si1 119.90(17) . . ?
 C8 C7 C6 116.9(2) . . ?
 C6 C7 Si1 123.21(16) . . ?
 C27 C26 H26 119.6 . . ?
 C27 C26 C23 120.7(2) . . ?
 C23 C26 H26 119.6 . . ?
 C13 C12 H12 120.9 . . ?
 C11 C12 C13 118.1(2) . . ?
 C11 C12 H12 120.9 . . ?
 C27 C25 H25 119.7 . . ?
 C24 C25 C27 120.6(2) . . ?
 C24 C25 H25 119.7 . . ?
 C7 C8 H8 119.1 . . ?
 C5 C8 C7 121.7(2) . . ?
 C5 C8 H8 119.1 . . ?
 C16 C14 H14 120.0 . . ?
 C15 C14 C16 119.9(2) . . ?
 C15 C14 H14 120.0 . . ?
 C8 C5 H5 120.0 . . ?
 C3 C5 C8 120.0(2) . . ?
 C3 C5 H5 120.0 . . ?
 H43A C43 H43B 108.4 . . ?
 C38 C43 H43A 110.0 . . ?
 C38 C43 H43B 110.0 . . ?
 C38 C43 C42 108.28(19) . . ?
 C42 C43 H43A 110.0 . . ?
 C42 C43 H43B 110.0 . . ?
 C39 C38 C43 110.1(2) . . ?
 C39 C38 H38 109.0 . . ?
 C39 C38 C37 109.4(2) . . ?
 C43 C38 H38 109.0 . . ?
 C37 C38 C43 110.2(2) . . ?
 C37 C38 H38 109.0 . . ?
 C41 C40 H40 109.6 . . ?
 C41 C40 C36 109.63(18) . . ?
 C39 C40 C41 108.67(19) . . ?
 C39 C40 H40 109.6 . . ?
 C39 C40 C36 109.57(19) . . ?
 C36 C40 H40 109.6 . . ?
 C28 C29 H29 120.2 . . ?
 C28 C29 C32 119.7(2) . . ?
 C32 C29 H29 120.2 . . ?
 C25 C24 H24 120.0 . . ?
 C25 C24 C22 119.9(2) . . ?
 C22 C24 H24 120.0 . . ?
 Si1 C2 H2A 109.5 . . ?
 Si1 C2 H2B 109.5 . . ?
 Si1 C2 H2C 109.5 . . ?
 H2A C2 H2B 109.5 . . ?
 H2A C2 H2C 109.5 . . ?
 H2B C2 H2C 109.5 . . ?
 C5 C3 H3 120.2 . . ?
 C5 C3 C4 119.7(2) . . ?
 C4 C3 H3 120.2 . . ?
 C24 C22 H22 120.1 . . ?
 C23 C22 C24 119.8(2) . . ?
 C23 C22 H22 120.1 . . ?
 C7 C6 H6 119.2 . . ?
 C4 C6 C7 121.6(2) . . ?
 C4 C6 H6 119.2 . . ?
 C29 C32 H32 118.1 . . ?
 C29 C32 C33 123.9(2) . . ?
 C33 C32 H32 118.1 . . ?
 C40 C36 H36A 109.4 . . ?
 C40 C36 H36B 109.4 . . ?
 C40 C36 C34 111.34(18) . . ?
 H36A C36 H36B 108.0 . . ?
 C34 C36 H36A 109.4 . . ?
 C34 C36 H36B 109.4 . . ?
 C26 C23 H23 120.0 . . ?
 C22 C23 C26 120.0(2) . . ?
 C22 C23 H23 120.0 . . ?
 C3 C4 H4 120.0 . . ?
 C6 C4 C3 120.1(2) . . ?
 C6 C4 H4 120.0 . . ?
 C28 C30 H30 118.9 . . ?
 C28 C30 C31 122.1(2) . . ?
 C31 C30 H30 118.9 . . ?
 C41 C42 C43 109.4(2) . . ?
 C41 C42 H42 109.5 . . ?
 C41 C42 C35 109.35(18) . . ?
 C43 C42 H42 109.5 . . ?
 C35 C42 C43 109.7(2) . . ?
 C35 C42 H42 109.5 . . ?
 C30 C31 N1 116.02(18) . . ?
 C30 C31 C33 120.15(19) . . ?
 C33 C31 N1 123.83(19) . . ?
 Si1 C1 H1A 109.5 . . ?
 Si1 C1 H1B 109.5 . . ?
 Si1 C1 H1C 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 C32 C33 C31 115.5(2) . . ?
 C32 C33 C34 119.06(19) . . ?
 C31 C33 C34 124.97(19) . . ?
 C38 C37 H37A 109.3 . . ?
 C38 C37 H37B 109.3 . . ?
 C38 C37 C34 111.48(18) . . ?
 H37A C37 H37B 108.0 . . ?
 C34 C37 H37A 109.3 . . ?
 C34 C37 H37B 109.3 . . ?
 C42 C35 H35A 109.3 . . ?
 C42 C35 H35B 109.3 . . ?
 C42 C35 C34 111.55(18) . . ?
 H35A C35 H35B 108.0 . . ?
 C34 C35 H35A 109.3 . . ?
 C34 C35 H35B 109.3 . . ?
 C36 C34 C37 106.39(18) . . ?
 C33 C34 C36 107.71(17) . . ?
 C33 C34 C37 112.10(18) . . ?
 C33 C34 C35 114.36(18) . . ?
 C35 C34 C36 108.65(18) . . ?
 C35 C34 C37 107.30(18) . . ?
 N2 B1 Si1 125.66(16) . . ?
 N1 B1 Si1 127.97(17) . . ?
 N1 B1 N2 105.94(18) . . ?

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 C7 C8 C5 -178.33(18) . . . . ?
 Si1 C7 C6 C4 179.28(18) . . . . ?
 N2 C20 C21 N1 -16.6(2) . . . . ?
 N2 C20 C21 C27 104.90(19) . . . . ?
 N2 C13 C12 C11 -176.8(2) . . . . ?
 N3 C13 C12 C11 2.1(3) . . . . ?
 N1 C31 C33 C32 -178.4(2) . . . . ?
 N1 C31 C33 C34 9.2(3) . . . . ?
 C18 C20 C21 N1 107.78(19) . . . . ?
 C18 C20 C21 C27 -130.68(19) . . . . ?
 C18 C19 C16 C14 0.6(4) . . . . ?
 C20 N2 C13 N3 -175.10(18) . . . . ?
 C20 N2 C13 C12 3.8(3) . . . . ?
 C20 N2 B1 Si1 -173.34(15) . . . . ?
 C20 N2 B1 N1 -0.3(2) . . . . ?
 C20 C18 C19 C16 -179.8(2) . . . . ?
 C20 C18 C17 C15 179.4(2) . . . . ?
 C19 C18 C20 N2 14.1(3) . . . . ?
 C19 C18 C20 C21 -104.0(2) . . . . ?
 C19 C18 C17 C15 -0.4(3) . . . . ?
 C19 C16 C14 C15 -0.7(4) . . . . ?
 C41 C40 C36 C34 58.6(2) . . . . ?
 C41 C42 C35 C34 -59.1(2) . . . . ?
 C13 N2 C20 C18 65.4(2) . . . . ?
 C13 N2 C20 C21 -170.91(17) . . . . ?
 C13 N2 B1 Si1 8.7(3) . . . . ?
 C13 N2 B1 N1 -178.27(18) . . . . ?
 C13 N3 C9 C10 0.5(3) . . . . ?
 C27 C26 C23 C22 0.1(4) . . . . ?
 C27 C25 C24 C22 0.2(3) . . . . ?
 C21 N1 C31 C30 -83.4(2) . . . . ?
 C21 N1 C31 C33 96.8(2) . . . . ?
 C21 N1 B1 Si1 161.35(16) . . . . ?
 C21 N1 B1 N2 -11.5(2) . . . . ?
 C21 C27 C26 C23 -179.1(2) . . . . ?
 C21 C27 C25 C24 179.0(2) . . . . ?
 C11 C10 C9 N3 1.5(4) . . . . ?
 C17 C18 C20 N2 -165.73(19) . . . . ?
 C17 C18 C20 C21 76.3(2) . . . . ?
 C17 C18 C19 C16 -0.1(3) . . . . ?
 C17 C15 C14 C16 0.3(4) . . . . ?
 C28 C29 C32 C33 0.1(4) . . . . ?
 C28 C30 C31 N1 -180.0(2) . . . . ?
 C28 C30 C31 C33 -0.1(3) . . . . ?
 C10 C11 C12 C13 0.0(3) . . . . ?
 C9 N3 C13 N2 176.67(18) . . . . ?
 C9 N3 C13 C12 -2.3(3) . . . . ?
 C39 C38 C37 C34 61.1(2) . . . . ?
 C39 C40 C36 C34 -60.6(2) . . . . ?
 C7 C8 C5 C3 -1.1(4) . . . . ?
 C7 C6 C4 C3 -0.8(4) . . . . ?
 C26 C27 C21 N1 -108.3(2) . . . . ?
 C26 C27 C21 C20 135.1(2) . . . . ?
 C26 C27 C25 C24 -1.1(3) . . . . ?
 C12 C11 C10 C9 -1.6(4) . . . . ?
 C25 C27 C21 N1 71.6(2) . . . . ?
 C25 C27 C21 C20 -44.9(3) . . . . ?
 C25 C27 C26 C23 0.9(3) . . . . ?
 C25 C24 C22 C23 0.9(4) . . . . ?
 C8 C7 C6 C4 -0.5(3) . . . . ?
 C8 C5 C3 C4 -0.2(4) . . . . ?
 C14 C15 C17 C18 0.3(4) . . . . ?
 C5 C3 C4 C6 1.1(4) . . . . ?
 C43 C38 C37 C34 -60.1(3) . . . . ?
 C43 C42 C35 C34 60.8(2) . . . . ?
 C38 C39 C40 C41 -60.1(3) . . . . ?
 C38 C39 C40 C36 59.7(3) . . . . ?
 C38 C43 C42 C41 59.8(3) . . . . ?
 C38 C43 C42 C35 -60.1(3) . . . . ?
 C38 C37 C34 C36 -59.0(2) . . . . ?
 C38 C37 C34 C33 -176.47(19) . . . . ?
 C38 C37 C34 C35 57.2(2) . . . . ?
 C40 C41 C42 C43 -60.5(2) . . . . ?
 C40 C41 C42 C35 59.7(2) . . . . ?
 C40 C39 C38 C43 61.4(2) . . . . ?
 C40 C39 C38 C37 -59.8(2) . . . . ?
 C40 C36 C34 C33 179.01(18) . . . . ?
 C40 C36 C34 C37 58.6(2) . . . . ?
 C40 C36 C34 C35 -56.6(2) . . . . ?
 C29 C28 C30 C31 -1.7(4) . . . . ?
 C29 C32 C33 C31 -1.9(4) . . . . ?
 C29 C32 C33 C34 171.0(2) . . . . ?
 C24 C22 C23 C26 -1.1(4) . . . . ?
 C2 Si1 C7 C8 -64.78(19) . . . . ?
 C2 Si1 C7 C6 115.49(19) . . . . ?
 C6 C7 C8 C5 1.4(3) . . . . ?
 C32 C33 C34 C36 -103.2(2) . . . . ?
 C32 C33 C34 C37 13.5(3) . . . . ?
 C32 C33 C34 C35 135.9(2) . . . . ?
 C30 C28 C29 C32 1.7(4) . . . . ?
 C30 C31 C33 C32 1.8(3) . . . . ?
 C30 C31 C33 C34 -170.6(2) . . . . ?
 C42 C41 C40 C39 60.1(2) . . . . ?
 C42 C41 C40 C36 -59.6(2) . . . . ?
 C42 C43 C38 C39 -60.8(2) . . . . ?
 C42 C43 C38 C37 60.0(3) . . . . ?
 C42 C35 C34 C36 57.0(2) . . . . ?
 C42 C35 C34 C33 177.30(18) . . . . ?
 C42 C35 C34 C37 -57.7(2) . . . . ?
 C31 N1 C21 C20 -177.02(17) . . . . ?
 C31 N1 C21 C27 61.2(2) . . . . ?
 C31 N1 B1 Si1 -1.5(3) . . . . ?
 C31 N1 B1 N2 -174.30(19) . . . . ?
 C31 C33 C34 C36 68.9(3) . . . . ?
 C31 C33 C34 C37 -174.4(2) . . . . ?
 C31 C33 C34 C35 -51.9(3) . . . . ?
 C1 Si1 C7 C8 47.1(2) . . . . ?
 C1 Si1 C7 C6 -132.59(19) . . . . ?
 B1 Si1 C7 C8 170.80(17) . . . . ?
 B1 Si1 C7 C6 -8.9(2) . . . . ?
 B1 N2 C20 C18 -112.7(2) . . . . ?
 B1 N2 C20 C21 11.0(2) . . . . ?
 B1 N2 C13 N3 2.7(3) . . . . ?
 B1 N2 C13 C12 -178.4(2) . . . . ?
 B1 N1 C21 C20 17.9(2) . . . . ?
 B1 N1 C21 C27 -103.8(2) . . . . ?
 B1 N1 C31 C30 78.5(3) . . . . ?
 B1 N1 C31 C33 -101.3(3) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
