data_mo_b20220721b_0ma
_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           'C72 H74 B N3 O Si, 0.5(C2 H3 N), C4 H8 O'
_chemical_formula_sum              'C77 H82 B N3.50 O2 Si'
_chemical_formula_weight           1127.36
_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'
 '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'

_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             18
_space_group_name_H-M_alt          'P 21 21 2'
_space_group_name_Hall             'P 2 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-x+1/2, y+1/2, -z'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     45.8197(17)
_cell_length_b                     10.2025(4)
_cell_length_c                     13.2383(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       6188.6(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9014
_cell_measurement_temperature      120.01
_cell_measurement_theta_max        29.27
_cell_measurement_theta_min        2.35
_shelx_estimated_absorpt_T_max     0.993
_shelx_estimated_absorpt_T_min     0.989
_exptl_absorpt_coefficient_mu      0.090
_exptl_absorpt_correction_T_max    0.7459
_exptl_absorpt_correction_T_min    0.5740
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1414 before and 0.0874 after correction.
The Ratio of minimum to maximum transmission is 0.7695.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'light colourless'
_exptl_crystal_colour_lustre       ?
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.210
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2414
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0872
_diffrn_reflns_av_unetI/netI       0.0403
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.996
_diffrn_reflns_limit_h_max         63
_diffrn_reflns_limit_h_min         -63
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              204452
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.997
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           29.428
_diffrn_reflns_theta_min           2.036
_diffrn_ambient_temperature        120.01
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.996
_diffrn_measured_fraction_theta_max  0.996
_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           0.813
_reflns_Friedel_fraction_full      0.999
_reflns_Friedel_fraction_max       0.998
_reflns_number_gt                  15059
_reflns_number_total               17094
_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  (Sheldrick, 2015)'
_refine_diff_density_max           0.709
_refine_diff_density_min           -0.503
_refine_diff_density_rms           0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 6038 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.01(4)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.062
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       758
_refine_ls_number_reflns           17094
_refine_ls_number_restraints       31
_refine_ls_R_factor_all            0.0626
_refine_ls_R_factor_gt             0.0513
_refine_ls_restrained_S_all        1.116
_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)+(0.0594P)²+2.9202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1254
_refine_ls_wR_factor_ref           0.1337
_refine_special_details            ?
_olex2_refinement_description
;
1. Restrained distances
 H3B-H7A
 2.1 with sigma of 0.05
2. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C3) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: H4A(0.5) H4B(0.5) H4C(0.5)
4.a Ternary CH refined with riding coordinates:
 C78(H78), C40(H40), C32(H32), C30(H30), C9(H9), C11(H11), C28(H28), C10(H10)
4.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C33(H33A,H33B), C13(H13A,H13B), C25(H25A,H25B), C27(H27A,
 H27B), C31(H31A,H31B), C15(H15A,H15B), C16(H16A,H16B), C29(H29A,H29B),
 C12(H12A,H12B), C8(H8A,H8B), C7(H7A,H7B), C5(H5A,H5B), C1(H1A,H1B), C3(H3A,
 H3B), C6(H6A,H6B)
4.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C60(H60), C37(H37), C48(H48), C75(H75), C63(H63), C34(H34),
 C59(H59), C44(H44), C46(H46), C73(H73), C20(H20), C76(H76), C49(H49), C35(H35),
  C68(H68), C56(H56), C52(H52), C42(H42), C38(H38), C53(H53), C57(H57),
 C50(H50), C36(H36), C54(H54), C72(H72), C41(H41), C74(H74), C43(H43), C66(H66),
  C67(H67), C65(H65), C64(H64)
4.d Fitted pentagon refined as free rotating group:
 O1(C5,C1,C3,C6)
4.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C71(H71A,H71B,H71C), C70(H70A,H70B,H70C), C4(H4A,H4B,H4C)
;
_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 0.34073(2) 0.51290(7) 0.69676(5) 0.01980(14) Uani 1 1 d . . . . .
 O2 O 0.34174(4) 0.24031(18) 0.14918(13) 0.0223(4) Uani 1 1 d . . . . .
 N5 N 0.38565(4) 0.3671(2) 0.56582(15) 0.0165(4) Uani 1 1 d . . . . .
 N2 N 0.35777(4) 0.2193(2) 0.65357(15) 0.0171(4) Uani 1 1 d . . . . .
 N3 N 0.33332(5) 0.2438(2) 0.80510(16) 0.0199(4) Uani 1 1 d . . . . .
 C61 C 0.40239(5) 0.4796(2) 0.53982(17) 0.0160(4) Uani 1 1 d . . . . .
 C78 C 0.39331(5) 0.2388(2) 0.52072(18) 0.0170(4) Uani 1 1 d . . . . .
 H78 H 0.386438 0.236582 0.449045 0.020 Uiso 1 1 calc R U . . .
 C77 C 0.42570(5) 0.2112(2) 0.5236(2) 0.0202(5) Uani 1 1 d . . . . .
 C58 C 0.43369(5) 0.6558(2) 0.60022(18) 0.0188(5) Uani 1 1 d . . . . .
 C62 C 0.40469(5) 0.5258(2) 0.44030(17) 0.0169(4) Uani 1 1 d . . . . .
 C23 C 0.34120(5) 0.3952(2) 0.28739(17) 0.0189(4) Uani 1 1 d . . . . .
 C22 C 0.35820(5) 0.4571(2) 0.36118(18) 0.0185(5) Uani 1 1 d . . . . .
 H22 H 0.348625 0.496716 0.417026 0.022 Uiso 1 1 calc R U . . .
 C21 C 0.38836(5) 0.4630(2) 0.35633(17) 0.0168(4) Uani 1 1 d . . . . .
 C60 C 0.41721(5) 0.5432(2) 0.61758(18) 0.0184(5) Uani 1 1 d . . . . .
 H60 H 0.416056 0.508862 0.684171 0.022 Uiso 1 1 calc R U . . .
 C37 C 0.32780(6) 0.0601(3) 0.50273(19) 0.0218(5) Uani 1 1 d . . . . .
 H37 H 0.317283 0.123764 0.540421 0.026 Uiso 1 1 calc R U . . .
 C26 C 0.30233(5) 0.5645(3) 0.3053(2) 0.0223(5) Uani 1 1 d . . . . .
 H26A H 0.313958 0.600213 0.362003 0.027 Uiso 1 1 calc R U . . .
 H26B H 0.308979 0.607746 0.242441 0.027 Uiso 1 1 calc R U . . .
 C48 C 0.31874(6) 0.1927(2) 0.88338(18) 0.0203(5) Uani 1 1 d . . . . .
 H48 H 0.311412 0.251608 0.932820 0.024 Uiso 1 1 calc R U . . .
 C75 C 0.43996(6) 0.1667(3) 0.4378(2) 0.0304(6) Uani 1 1 d . . . . .
 H75 H 0.429473 0.156220 0.376419 0.036 Uiso 1 1 calc R U . . .
 C63 C 0.42164(5) 0.6376(3) 0.42306(19) 0.0204(5) Uani 1 1 d . . . . .
 H63 H 0.423577 0.669909 0.356091 0.025 Uiso 1 1 calc R U . . .
 C24 C 0.30779(5) 0.4144(2) 0.29696(19) 0.0198(5) Uani 1 1 d . . . . .
 C55 C 0.44921(5) 0.7182(3) 0.68616(19) 0.0214(5) Uani 1 1 d . . . . .
 C34 C 0.31307(6) -0.0211(3) 0.4349(2) 0.0275(6) Uani 1 1 d . . . . .
 H34 H 0.292578 -0.012066 0.426407 0.033 Uiso 1 1 calc R U . . .
 C19 C 0.35660(5) 0.3270(2) 0.21180(17) 0.0188(5) Uani 1 1 d . . . . .
 C45 C 0.29560(5) 0.0114(3) 0.98273(18) 0.0210(5) Uani 1 1 d . . . . .
 C59 C 0.43571(5) 0.7025(3) 0.50132(19) 0.0218(5) Uani 1 1 d . . . . .
 H59 H 0.446780 0.779199 0.487490 0.026 Uiso 1 1 calc R U . . .
 C44 C 0.30077(6) -0.1123(3) 1.0229(2) 0.0265(5) Uani 1 1 d . . . . .
 H44 H 0.315848 -0.165361 0.995417 0.032 Uiso 1 1 calc R U . . .
 C46 C 0.27298(6) 0.0867(3) 1.0234(2) 0.0237(5) Uani 1 1 d . . . . .
 H46 H 0.268924 0.170876 0.996217 0.028 Uiso 1 1 calc R U . . .
 C18 C 0.33556(6) 0.1202(3) 0.2026(2) 0.0286(6) Uani 1 1 d . . . . .
 H18A H 0.326530 0.057208 0.156280 0.043 Uiso 1 1 calc R U . . .
 H18B H 0.322173 0.138373 0.258620 0.043 Uiso 1 1 calc R U . . .
 H18C H 0.353769 0.083515 0.229175 0.043 Uiso 1 1 calc R U . . .
 C33 C 0.25174(6) 0.5448(3) 0.2352(2) 0.0308(6) Uani 1 1 d . . . . .
 H33A H 0.257698 0.588201 0.171565 0.037 Uiso 1 1 calc R U . . .
 H33B H 0.230861 0.564132 0.247265 0.037 Uiso 1 1 calc R U . . .
 C73 C 0.47119(6) 0.1990(3) 0.6159(3) 0.0322(6) Uani 1 1 d . . . . .
 H73 H 0.481858 0.210969 0.676743 0.039 Uiso 1 1 calc R U . . .
 C47 C 0.31353(5) 0.0597(2) 0.89764(18) 0.0186(5) Uani 1 1 d . . . . .
 C20 C 0.40243(5) 0.4104(2) 0.27256(18) 0.0191(5) Uani 1 1 d . . . . .
 H20 H 0.422880 0.422510 0.265401 0.023 Uiso 1 1 calc R U . . .
 C76 C 0.44141(6) 0.2268(3) 0.6127(2) 0.0250(5) Uani 1 1 d . . . . .
 H76 H 0.431761 0.256721 0.671901 0.030 Uiso 1 1 calc R U . . .
 C49 C 0.32595(5) -0.0247(3) 0.82683(19) 0.0209(5) Uani 1 1 d . . . . .
 H49 H 0.323914 -0.116805 0.834837 0.025 Uiso 1 1 calc R U . . .
 C39 C 0.35780(5) 0.0482(2) 0.51530(18) 0.0191(5) Uani 1 1 d . . . . .
 C40 C 0.37518(5) 0.1382(2) 0.58437(18) 0.0176(4) Uani 1 1 d . . . . .
 H40 H 0.388977 0.083741 0.625134 0.021 Uiso 1 1 calc R U . . .
 C14 C 0.40351(6) 0.2838(3) 0.10636(18) 0.0211(5) Uani 1 1 d . . . . .
 B1 B 0.36362(6) 0.3584(3) 0.6410(2) 0.0169(5) Uani 1 1 d . . . . .
 C13 C 0.38940(6) 0.3347(3) 0.00761(19) 0.0272(6) Uani 1 1 d . . . . .
 H13A H 0.368687 0.307344 0.005187 0.033 Uiso 1 1 calc R U . . .
 H13B H 0.390035 0.431716 0.006740 0.033 Uiso 1 1 calc R U . . .
 C25 C 0.28880(6) 0.3655(3) 0.2079(2) 0.0258(5) Uani 1 1 d . . . . .
 H25A H 0.295243 0.408558 0.144665 0.031 Uiso 1 1 calc R U . . .
 H25B H 0.291403 0.269748 0.199716 0.031 Uiso 1 1 calc R U . . .
 C35 C 0.32796(7) -0.1142(3) 0.3801(2) 0.0298(6) Uani 1 1 d . . . . .
 H35 H 0.317829 -0.168628 0.333665 0.036 Uiso 1 1 calc R U . . .
 C32 C 0.27004(6) 0.5961(3) 0.3226(2) 0.0272(6) Uani 1 1 d . . . . .
 H32 H 0.267476 0.693124 0.328302 0.033 Uiso 1 1 calc R U . . .
 C27 C 0.29632(6) 0.3500(3) 0.3950(2) 0.0237(5) Uani 1 1 d . . . . .
 H27A H 0.298732 0.253738 0.390280 0.028 Uiso 1 1 calc R U . . .
 H27B H 0.307987 0.381320 0.453074 0.028 Uiso 1 1 calc R U . . .
 C68 C 0.33523(7) 0.5458(3) 0.9130(2) 0.0316(6) Uani 1 1 d . . . . .
 H68 H 0.318993 0.488226 0.907949 0.038 Uiso 1 1 calc R U . . .
 C30 C 0.25631(6) 0.3961(3) 0.2265(2) 0.0307(6) Uani 1 1 d . . . . .
 H30 H 0.244528 0.361874 0.168635 0.037 Uiso 1 1 calc R U . . .
 C56 C 0.45059(6) 0.8549(3) 0.6955(2) 0.0244(5) Uani 1 1 d . . . . .
 H56 H 0.441982 0.909239 0.645438 0.029 Uiso 1 1 calc R U . . .
 C71 C 0.30084(6) 0.4729(3) 0.6945(2) 0.0299(6) Uani 1 1 d . . . . .
 H71A H 0.295736 0.434765 0.628925 0.045 Uiso 1 1 calc R U . . .
 H71B H 0.289495 0.553101 0.705278 0.045 Uiso 1 1 calc R U . . .
 H71C H 0.296423 0.409828 0.748251 0.045 Uiso 1 1 calc R U . . .
 C52 C 0.47727(7) 0.8327(3) 0.8517(2) 0.0344(7) Uani 1 1 d . . . . .
 H52 H 0.486569 0.871846 0.908283 0.041 Uiso 1 1 calc R U . . .
 C31 C 0.26010(6) 0.5306(3) 0.4207(2) 0.0324(6) Uani 1 1 d . . . . .
 H31A H 0.271723 0.564690 0.478030 0.039 Uiso 1 1 calc R U . . .
 H31B H 0.239318 0.551310 0.433411 0.039 Uiso 1 1 calc R U . . .
 C42 C 0.25639(6) 0.0394(3) 1.1033(2) 0.0311(6) Uani 1 1 d . . . . .
 H42 H 0.241073 0.091391 1.130417 0.037 Uiso 1 1 calc R U . . .
 C38 C 0.37252(6) -0.0478(3) 0.4610(2) 0.0262(5) Uani 1 1 d . . . . .
 H38 H 0.392933 -0.058713 0.470334 0.031 Uiso 1 1 calc R U . . .
 C15 C 0.40327(7) 0.1324(3) 0.1042(2) 0.0305(6) Uani 1 1 d . . . . .
 H15A H 0.412617 0.098108 0.166244 0.037 Uiso 1 1 calc R U . . .
 H15B H 0.382872 0.100554 0.102511 0.037 Uiso 1 1 calc R U . . .
 C53 C 0.46451(7) 0.9109(3) 0.7779(2) 0.0311(6) Uani 1 1 d . . . . .
 H53 H 0.465337 1.003636 0.783913 0.037 Uiso 1 1 calc R U . . .
 C16 C 0.43575(6) 0.3281(3) 0.1061(2) 0.0281(6) Uani 1 1 d . . . . .
 H16A H 0.436643 0.425009 0.107233 0.034 Uiso 1 1 calc R U . . .
 H16B H 0.445531 0.295024 0.167700 0.034 Uiso 1 1 calc R U . . .
 C29 C 0.24614(6) 0.3301(3) 0.3240(3) 0.0344(7) Uani 1 1 d . . . . .
 H29A H 0.248669 0.233970 0.318481 0.041 Uiso 1 1 calc R U . . .
 H29B H 0.225171 0.348528 0.335165 0.041 Uiso 1 1 calc R U . . .
 C57 C 0.46259(6) 0.6407(3) 0.7598(2) 0.0273(6) Uani 1 1 d . . . . .
 H57 H 0.462267 0.547943 0.753238 0.033 Uiso 1 1 calc R U . . .
 C50 C 0.34113(5) 0.0243(2) 0.74540(18) 0.0195(4) Uani 1 1 d . . . . .
 H50 H 0.349645 -0.032956 0.697078 0.023 Uiso 1 1 calc R U . . .
 C17 C 0.38725(5) 0.3402(2) 0.19854(18) 0.0188(4) Uani 1 1 d . . . . .
 C51 C 0.34375(5) 0.1611(2) 0.73540(17) 0.0176(4) Uani 1 1 d . . . . .
 C36 C 0.35781(7) -0.1282(3) 0.3931(2) 0.0313(6) Uani 1 1 d . . . . .
 H36 H 0.368193 -0.192537 0.355771 0.038 Uiso 1 1 calc R U . . .
 C54 C 0.47637(7) 0.6973(3) 0.8423(2) 0.0353(7) Uani 1 1 d . . . . .
 H54 H 0.485164 0.643489 0.892332 0.042 Uiso 1 1 calc R U . . .
 C69 C 0.35136(6) 0.5749(3) 0.8263(2) 0.0249(5) Uani 1 1 d . . . . .
 C9 C 0.40550(7) 0.2810(4) -0.0856(2) 0.0369(7) Uani 1 1 d . . . . .
 H9 H 0.395767 0.314016 -0.148236 0.044 Uiso 1 1 calc R U . . .
 C72 C 0.48503(6) 0.1542(3) 0.5305(3) 0.0408(8) Uani 1 1 d . . . . .
 H72 H 0.505296 0.134661 0.532658 0.049 Uiso 1 1 calc R U . . .
 C70 C 0.34442(7) 0.6603(3) 0.6118(2) 0.0304(6) Uani 1 1 d . . . . .
 H70A H 0.364935 0.687115 0.608785 0.046 Uiso 1 1 calc R U . . .
 H70B H 0.332638 0.732463 0.638719 0.046 Uiso 1 1 calc R U . . .
 H70C H 0.337596 0.637885 0.543819 0.046 Uiso 1 1 calc R U . . .
 C41 C 0.26214(7) -0.0838(3) 1.1438(2) 0.0360(7) Uani 1 1 d . . . . .
 H41 H 0.251018 -0.115646 1.199146 0.043 Uiso 1 1 calc R U . . .
 C74 C 0.46966(7) 0.1373(4) 0.4415(3) 0.0448(8) Uani 1 1 d . . . . .
 H74 H 0.479341 0.105582 0.382936 0.054 Uiso 1 1 calc R U . . .
 C11 C 0.45193(7) 0.2771(4) 0.0125(2) 0.0355(7) Uani 1 1 d . . . . .
 H11 H 0.472637 0.307956 0.014365 0.043 Uiso 1 1 calc R U . . .
 C43 C 0.28414(7) -0.1592(3) 1.1028(2) 0.0348(7) Uani 1 1 d . . . . .
 H43 H 0.287951 -0.243931 1.129513 0.042 Uiso 1 1 calc R U . . .
 C28 C 0.26404(6) 0.3824(3) 0.4128(2) 0.0305(6) Uani 1 1 d . . . . .
 H28 H 0.257314 0.339911 0.476820 0.037 Uiso 1 1 calc R U . . .
 C12 C 0.45134(7) 0.1278(4) 0.0125(3) 0.0412(8) Uani 1 1 d . . . . .
 H12A H 0.461843 0.093966 -0.047400 0.049 Uiso 1 1 calc R U . . .
 H12B H 0.461187 0.094053 0.073797 0.049 Uiso 1 1 calc R U . . .
 C10 C 0.41983(7) 0.0816(3) 0.0105(3) 0.0380(7) Uani 1 1 d . . . . .
 H10 H 0.419444 -0.016430 0.010509 0.046 Uiso 1 1 calc R U . . .
 C66 C 0.34234(9) 0.5987(3) 1.0061(2) 0.0431(8) Uani 1 1 d . . . . .
 H66 H 0.331009 0.577127 1.063898 0.052 Uiso 1 1 calc R U . . .
 C67 C 0.37507(7) 0.6601(3) 0.8378(3) 0.0386(7) Uani 1 1 d . . . . .
 H67 H 0.386542 0.682072 0.780522 0.046 Uiso 1 1 calc R U . . .
 C8 C 0.40454(7) 0.1318(4) -0.0846(2) 0.0427(8) Uani 1 1 d . . . . .
 H8A H 0.414435 0.096925 -0.145431 0.051 Uiso 1 1 calc R U . . .
 H8B H 0.384021 0.101503 -0.085450 0.051 Uiso 1 1 calc R U . . .
 C7 C 0.43716(7) 0.3286(4) -0.0834(2) 0.0425(8) Uani 1 1 d . . . . .
 H7A H 0.437676 0.425610 -0.084120 0.051 Uiso 1 1 calc DR U . . .
 H7B H 0.447668 0.296263 -0.143815 0.051 Uiso 1 1 calc R U . . .
 C65 C 0.38225(9) 0.7135(4) 0.9319(3) 0.0525(10) Uani 1 1 d . . . . .
 H65 H 0.398455 0.770993 0.938078 0.063 Uiso 1 1 calc R U . . .
 C64 C 0.36577(9) 0.6826(4) 1.0154(3) 0.0531(11) Uani 1 1 d . . . . .
 H64 H 0.370538 0.718919 1.079403 0.064 Uiso 1 1 calc R U . . .
 C4 C 0.500000 0.500000 0.4734(7) 0.084(2) Uani 1 2 d S T P . .
 H4A H 0.480037 0.512777 0.498078 0.126 Uiso 0.5 1 calc R U P A -1
 H4B H 0.512446 0.571255 0.498078 0.126 Uiso 0.5 1 calc R U P A -1
 H4C H 0.507518 0.415967 0.498078 0.126 Uiso 0.5 1 calc R U P A -1
 C2 C 0.500000 0.500000 0.3683(13) 0.153(6) Uani 1 2 d S T P . .
 O1 O 0.43593(18) 0.8525(8) 0.2355(7) 0.250(5) Uani 1 1 d G U . . .
 C5 C 0.4661(2) 0.8678(8) 0.2562(6) 0.149(4) Uani 1 1 d G . . . .
 H5A H 0.470213 0.846495 0.327785 0.179 Uiso 1 1 calc R U . . .
 H5B H 0.472163 0.959613 0.243669 0.179 Uiso 1 1 calc R U . . .
 C1 C 0.48182(15) 0.7817(10) 0.1918(8) 0.235(7) Uani 1 1 d G U . . .
 H1A H 0.493403 0.719066 0.232446 0.282 Uiso 1 1 calc R U . . .
 H1B H 0.495353 0.832184 0.148329 0.282 Uiso 1 1 calc R U . . .
 C3 C 0.4613(3) 0.7131(8) 0.1312(6) 0.175(5) Uani 1 1 d G U . . .
 H3A H 0.464988 0.730683 0.058823 0.210 Uiso 1 1 calc R U . . .
 H3B H 0.463037 0.617565 0.142940 0.210 Uiso 1 1 calc DR U . . .
 C6 C 0.43293(19) 0.7568(10) 0.1583(7) 0.210(6) Uani 1 1 d G U . . .
 H6A H 0.421080 0.682263 0.182961 0.252 Uiso 1 1 calc R U . . .
 H6B H 0.423031 0.795381 0.098845 0.252 Uiso 1 1 calc R U . . .
 N1 N 0.500000 0.500000 0.2841(15) 0.268(10) Uani 1 2 d S TU P . .


_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 B1 2.032(3) . ?
 Si1 C71 1.873(3) . ?
 Si1 C69 1.892(3) . ?
 Si1 C70 1.885(3) . ?
 O2 C19 1.391(3) . ?
 O2 C18 1.443(3) . ?
 N5 C61 1.423(3) . ?
 N5 C78 1.480(3) . ?
 N5 B1 1.420(3) . ?
 N2 C40 1.469(3) . ?
 N2 B1 1.454(3) . ?
 N2 C51 1.392(3) . ?
 N3 C48 1.339(3) . ?
 N3 C51 1.338(3) . ?
 C61 C62 1.403(3) . ?
 C61 C60 1.393(3) . ?
 C78 H78 1.0000 . ?
 C78 C77 1.511(3) . ?
 C78 C40 1.566(3) . ?
 C77 C75 1.386(4) . ?
 C77 C76 1.391(4) . ?
 C58 C60 1.394(3) . ?
 C58 C55 1.485(3) . ?
 C58 C59 1.396(3) . ?
 C62 C21 1.485(3) . ?
 C62 C63 1.398(3) . ?
 C23 C22 1.400(3) . ?
 C23 C24 1.548(3) . ?
 C23 C19 1.408(3) . ?
 C22 H22 0.9500 . ?
 C22 C21 1.385(3) . ?
 C21 C20 1.390(3) . ?
 C60 H60 0.9500 . ?
 C37 H37 0.9500 . ?
 C37 C34 1.397(4) . ?
 C37 C39 1.390(3) . ?
 C26 H26A 0.9900 . ?
 C26 H26B 0.9900 . ?
 C26 C24 1.556(4) . ?
 C26 C32 1.531(4) . ?
 C48 H48 0.9500 . ?
 C48 C47 1.390(3) . ?
 C75 H75 0.9500 . ?
 C75 C74 1.395(4) . ?
 C63 H63 0.9500 . ?
 C63 C59 1.389(3) . ?
 C24 C25 1.548(3) . ?
 C24 C27 1.546(4) . ?
 C55 C56 1.402(4) . ?
 C55 C57 1.397(4) . ?
 C34 H34 0.9500 . ?
 C34 C35 1.375(4) . ?
 C19 C17 1.422(3) . ?
 C45 C44 1.390(4) . ?
 C45 C46 1.398(4) . ?
 C45 C47 1.479(3) . ?
 C59 H59 0.9500 . ?
 C44 H44 0.9500 . ?
 C44 C43 1.389(4) . ?
 C46 H46 0.9500 . ?
 C46 C42 1.389(4) . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C33 H33A 0.9900 . ?
 C33 H33B 0.9900 . ?
 C33 C32 1.522(4) . ?
 C33 C30 1.536(4) . ?
 C73 H73 0.9500 . ?
 C73 C76 1.395(4) . ?
 C73 C72 1.374(5) . ?
 C47 C49 1.395(3) . ?
 C20 H20 0.9500 . ?
 C20 C17 1.399(3) . ?
 C76 H76 0.9500 . ?
 C49 H49 0.9500 . ?
 C49 C50 1.377(3) . ?
 C39 C40 1.521(3) . ?
 C39 C38 1.390(4) . ?
 C40 H40 1.0000 . ?
 C14 C13 1.548(4) . ?
 C14 C15 1.545(4) . ?
 C14 C16 1.545(4) . ?
 C14 C17 1.541(3) . ?
 C13 H13A 0.9900 . ?
 C13 H13B 0.9900 . ?
 C13 C9 1.539(4) . ?
 C25 H25A 0.9900 . ?
 C25 H25B 0.9900 . ?
 C25 C30 1.541(4) . ?
 C35 H35 0.9500 . ?
 C35 C36 1.386(4) . ?
 C32 H32 1.0000 . ?
 C32 C31 1.530(4) . ?
 C27 H27A 0.9900 . ?
 C27 H27B 0.9900 . ?
 C27 C28 1.534(4) . ?
 C68 H68 0.9500 . ?
 C68 C69 1.397(4) . ?
 C68 C66 1.385(4) . ?
 C30 H30 1.0000 . ?
 C30 C29 1.528(4) . ?
 C56 H56 0.9500 . ?
 C56 C53 1.386(4) . ?
 C71 H71A 0.9800 . ?
 C71 H71B 0.9800 . ?
 C71 H71C 0.9800 . ?
 C52 H52 0.9500 . ?
 C52 C53 1.390(5) . ?
 C52 C54 1.388(5) . ?
 C31 H31A 0.9900 . ?
 C31 H31B 0.9900 . ?
 C31 C28 1.526(5) . ?
 C42 H42 0.9500 . ?
 C42 C41 1.392(4) . ?
 C38 H38 0.9500 . ?
 C38 C36 1.390(4) . ?
 C15 H15A 0.9900 . ?
 C15 H15B 0.9900 . ?
 C15 C10 1.544(4) . ?
 C53 H53 0.9500 . ?
 C16 H16A 0.9900 . ?
 C16 H16B 0.9900 . ?
 C16 C11 1.534(4) . ?
 C29 H29A 0.9900 . ?
 C29 H29B 0.9900 . ?
 C29 C28 1.531(4) . ?
 C57 H57 0.9500 . ?
 C57 C54 1.388(4) . ?
 C50 H50 0.9500 . ?
 C50 C51 1.408(3) . ?
 C36 H36 0.9500 . ?
 C54 H54 0.9500 . ?
 C69 C67 1.400(4) . ?
 C9 H9 1.0000 . ?
 C9 C8 1.522(6) . ?
 C9 C7 1.530(5) . ?
 C72 H72 0.9500 . ?
 C72 C74 1.384(5) . ?
 C70 H70A 0.9800 . ?
 C70 H70B 0.9800 . ?
 C70 H70C 0.9800 . ?
 C41 H41 0.9500 . ?
 C41 C43 1.379(5) . ?
 C74 H74 0.9500 . ?
 C11 H11 1.0000 . ?
 C11 C12 1.523(5) . ?
 C11 C7 1.532(5) . ?
 C43 H43 0.9500 . ?
 C28 H28 1.0000 . ?
 C12 H12A 0.9900 . ?
 C12 H12B 0.9900 . ?
 C12 C10 1.519(5) . ?
 C10 H10 1.0000 . ?
 C10 C8 1.529(5) . ?
 C66 H66 0.9500 . ?
 C66 C64 1.378(6) . ?
 C67 H67 0.9500 . ?
 C67 C65 1.398(5) . ?
 C8 H8A 0.9900 . ?
 C8 H8B 0.9900 . ?
 C7 H7A 0.9900 . ?
 C7 H7B 0.9900 . ?
 C65 H65 0.9500 . ?
 C65 C64 1.376(6) . ?
 C64 H64 0.9500 . ?
 C4 H4A 0.9800 . ?
 C4 H4B 0.9800 . ?
 C4 H4C 0.9800 . ?
 C4 C2 1.392(17) . ?
 C2 N1 1.115(18) . ?
 O1 C5 1.4200 . ?
 O1 C6 1.4200 . ?
 C5 H5A 0.9900 . ?
 C5 H5B 0.9900 . ?
 C5 C1 1.4200 . ?
 C1 H1A 0.9900 . ?
 C1 H1B 0.9900 . ?
 C1 C3 1.4200 . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C3 C6 1.4200 . ?
 C6 H6A 0.9900 . ?
 C6 H6B 0.9900 . ?

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
 C71 Si1 B1 109.20(12) . . ?
 C71 Si1 C69 109.77(13) . . ?
 C71 Si1 C70 104.60(14) . . ?
 C69 Si1 B1 117.12(11) . . ?
 C70 Si1 B1 110.84(12) . . ?
 C70 Si1 C69 104.53(13) . . ?
 C19 O2 C18 110.14(19) . . ?
 C61 N5 C78 119.21(18) . . ?
 B1 N5 C61 127.1(2) . . ?
 B1 N5 C78 113.33(19) . . ?
 B1 N2 C40 112.19(19) . . ?
 C51 N2 C40 119.75(19) . . ?
 C51 N2 B1 126.2(2) . . ?
 C51 N3 C48 117.8(2) . . ?
 C62 C61 N5 122.6(2) . . ?
 C60 C61 N5 117.4(2) . . ?
 C60 C61 C62 120.0(2) . . ?
 N5 C78 H78 109.2 . . ?
 N5 C78 C77 112.79(19) . . ?
 N5 C78 C40 103.68(18) . . ?
 C77 C78 H78 109.2 . . ?
 C77 C78 C40 112.7(2) . . ?
 C40 C78 H78 109.2 . . ?
 C75 C77 C78 120.2(2) . . ?
 C75 C77 C76 119.2(2) . . ?
 C76 C77 C78 120.5(2) . . ?
 C60 C58 C55 119.1(2) . . ?
 C60 C58 C59 118.1(2) . . ?
 C59 C58 C55 122.7(2) . . ?
 C61 C62 C21 121.3(2) . . ?
 C63 C62 C61 118.0(2) . . ?
 C63 C62 C21 120.6(2) . . ?
 C22 C23 C24 115.8(2) . . ?
 C22 C23 C19 116.1(2) . . ?
 C19 C23 C24 128.0(2) . . ?
 C23 C22 H22 118.6 . . ?
 C21 C22 C23 122.9(2) . . ?
 C21 C22 H22 118.6 . . ?
 C22 C21 C62 119.1(2) . . ?
 C22 C21 C20 118.9(2) . . ?
 C20 C21 C62 122.0(2) . . ?
 C61 C60 C58 121.7(2) . . ?
 C61 C60 H60 119.1 . . ?
 C58 C60 H60 119.1 . . ?
 C34 C37 H37 119.9 . . ?
 C39 C37 H37 119.9 . . ?
 C39 C37 C34 120.2(2) . . ?
 H26A C26 H26B 107.9 . . ?
 C24 C26 H26A 109.2 . . ?
 C24 C26 H26B 109.2 . . ?
 C32 C26 H26A 109.2 . . ?
 C32 C26 H26B 109.2 . . ?
 C32 C26 C24 111.9(2) . . ?
 N3 C48 H48 117.6 . . ?
 N3 C48 C47 124.8(2) . . ?
 C47 C48 H48 117.6 . . ?
 C77 C75 H75 120.0 . . ?
 C77 C75 C74 120.1(3) . . ?
 C74 C75 H75 120.0 . . ?
 C62 C63 H63 119.2 . . ?
 C59 C63 C62 121.7(2) . . ?
 C59 C63 H63 119.2 . . ?
 C23 C24 C26 106.83(19) . . ?
 C23 C24 C25 116.9(2) . . ?
 C25 C24 C26 106.3(2) . . ?
 C27 C24 C23 110.6(2) . . ?
 C27 C24 C26 107.7(2) . . ?
 C27 C24 C25 108.1(2) . . ?
 C56 C55 C58 121.1(2) . . ?
 C57 C55 C58 120.1(2) . . ?
 C57 C55 C56 118.8(2) . . ?
 C37 C34 H34 119.7 . . ?
 C35 C34 C37 120.6(3) . . ?
 C35 C34 H34 119.7 . . ?
 O2 C19 C23 119.5(2) . . ?
 O2 C19 C17 118.1(2) . . ?
 C23 C19 C17 122.4(2) . . ?
 C44 C45 C46 118.5(2) . . ?
 C44 C45 C47 120.0(2) . . ?
 C46 C45 C47 121.5(2) . . ?
 C58 C59 H59 119.8 . . ?
 C63 C59 C58 120.4(2) . . ?
 C63 C59 H59 119.8 . . ?
 C45 C44 H44 119.6 . . ?
 C43 C44 C45 120.7(3) . . ?
 C43 C44 H44 119.6 . . ?
 C45 C46 H46 119.7 . . ?
 C42 C46 C45 120.6(3) . . ?
 C42 C46 H46 119.7 . . ?
 O2 C18 H18A 109.5 . . ?
 O2 C18 H18B 109.5 . . ?
 O2 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 H33A C33 H33B 108.3 . . ?
 C32 C33 H33A 109.9 . . ?
 C32 C33 H33B 109.9 . . ?
 C32 C33 C30 108.8(2) . . ?
 C30 C33 H33A 109.9 . . ?
 C30 C33 H33B 109.9 . . ?
 C76 C73 H73 120.2 . . ?
 C72 C73 H73 120.2 . . ?
 C72 C73 C76 119.6(3) . . ?
 C48 C47 C45 121.6(2) . . ?
 C48 C47 C49 116.2(2) . . ?
 C49 C47 C45 122.2(2) . . ?
 C21 C20 H20 119.1 . . ?
 C21 C20 C17 121.7(2) . . ?
 C17 C20 H20 119.1 . . ?
 C77 C76 C73 120.6(3) . . ?
 C77 C76 H76 119.7 . . ?
 C73 C76 H76 119.7 . . ?
 C47 C49 H49 119.7 . . ?
 C50 C49 C47 120.5(2) . . ?
 C50 C49 H49 119.7 . . ?
 C37 C39 C40 122.5(2) . . ?
 C37 C39 C38 118.7(2) . . ?
 C38 C39 C40 118.9(2) . . ?
 N2 C40 C78 104.75(19) . . ?
 N2 C40 C39 115.48(19) . . ?
 N2 C40 H40 108.6 . . ?
 C78 C40 H40 108.6 . . ?
 C39 C40 C78 110.48(19) . . ?
 C39 C40 H40 108.6 . . ?
 C15 C14 C13 108.5(2) . . ?
 C16 C14 C13 107.4(2) . . ?
 C16 C14 C15 107.4(2) . . ?
 C17 C14 C13 110.0(2) . . ?
 C17 C14 C15 112.6(2) . . ?
 C17 C14 C16 110.8(2) . . ?
 N5 B1 Si1 124.97(19) . . ?
 N5 B1 N2 105.8(2) . . ?
 N2 B1 Si1 128.35(18) . . ?
 C14 C13 H13A 109.4 . . ?
 C14 C13 H13B 109.4 . . ?
 H13A C13 H13B 108.0 . . ?
 C9 C13 C14 111.0(2) . . ?
 C9 C13 H13A 109.4 . . ?
 C9 C13 H13B 109.4 . . ?
 C24 C25 H25A 109.5 . . ?
 C24 C25 H25B 109.5 . . ?
 H25A C25 H25B 108.1 . . ?
 C30 C25 C24 110.8(2) . . ?
 C30 C25 H25A 109.5 . . ?
 C30 C25 H25B 109.5 . . ?
 C34 C35 H35 120.2 . . ?
 C34 C35 C36 119.7(3) . . ?
 C36 C35 H35 120.2 . . ?
 C26 C32 H32 109.5 . . ?
 C33 C32 C26 110.3(2) . . ?
 C33 C32 H32 109.5 . . ?
 C33 C32 C31 109.3(2) . . ?
 C31 C32 C26 108.8(2) . . ?
 C31 C32 H32 109.5 . . ?
 C24 C27 H27A 109.3 . . ?
 C24 C27 H27B 109.3 . . ?
 H27A C27 H27B 108.0 . . ?
 C28 C27 C24 111.5(2) . . ?
 C28 C27 H27A 109.3 . . ?
 C28 C27 H27B 109.3 . . ?
 C69 C68 H68 119.2 . . ?
 C66 C68 H68 119.2 . . ?
 C66 C68 C69 121.6(3) . . ?
 C33 C30 C25 110.1(2) . . ?
 C33 C30 H30 109.2 . . ?
 C25 C30 H30 109.2 . . ?
 C29 C30 C33 109.3(3) . . ?
 C29 C30 C25 109.9(2) . . ?
 C29 C30 H30 109.2 . . ?
 C55 C56 H56 120.0 . . ?
 C53 C56 C55 120.0(3) . . ?
 C53 C56 H56 120.0 . . ?
 Si1 C71 H71A 109.5 . . ?
 Si1 C71 H71B 109.5 . . ?
 Si1 C71 H71C 109.5 . . ?
 H71A C71 H71B 109.5 . . ?
 H71A C71 H71C 109.5 . . ?
 H71B C71 H71C 109.5 . . ?
 C53 C52 H52 120.1 . . ?
 C54 C52 H52 120.1 . . ?
 C54 C52 C53 119.7(3) . . ?
 C32 C31 H31A 109.7 . . ?
 C32 C31 H31B 109.7 . . ?
 H31A C31 H31B 108.2 . . ?
 C28 C31 C32 109.8(3) . . ?
 C28 C31 H31A 109.7 . . ?
 C28 C31 H31B 109.7 . . ?
 C46 C42 H42 119.9 . . ?
 C46 C42 C41 120.2(3) . . ?
 C41 C42 H42 119.9 . . ?
 C39 C38 H38 119.5 . . ?
 C36 C38 C39 121.0(3) . . ?
 C36 C38 H38 119.5 . . ?
 C14 C15 H15A 109.6 . . ?
 C14 C15 H15B 109.6 . . ?
 H15A C15 H15B 108.1 . . ?
 C10 C15 C14 110.3(3) . . ?
 C10 C15 H15A 109.6 . . ?
 C10 C15 H15B 109.6 . . ?
 C56 C53 C52 120.6(3) . . ?
 C56 C53 H53 119.7 . . ?
 C52 C53 H53 119.7 . . ?
 C14 C16 H16A 109.3 . . ?
 C14 C16 H16B 109.3 . . ?
 H16A C16 H16B 108.0 . . ?
 C11 C16 C14 111.4(2) . . ?
 C11 C16 H16A 109.3 . . ?
 C11 C16 H16B 109.3 . . ?
 C30 C29 H29A 109.8 . . ?
 C30 C29 H29B 109.8 . . ?
 C30 C29 C28 109.4(2) . . ?
 H29A C29 H29B 108.2 . . ?
 C28 C29 H29A 109.8 . . ?
 C28 C29 H29B 109.8 . . ?
 C55 C57 H57 119.6 . . ?
 C54 C57 C55 120.8(3) . . ?
 C54 C57 H57 119.6 . . ?
 C49 C50 H50 120.8 . . ?
 C49 C50 C51 118.5(2) . . ?
 C51 C50 H50 120.8 . . ?
 C19 C17 C14 122.7(2) . . ?
 C20 C17 C19 116.9(2) . . ?
 C20 C17 C14 120.4(2) . . ?
 N2 C51 C50 122.3(2) . . ?
 N3 C51 N2 115.6(2) . . ?
 N3 C51 C50 122.0(2) . . ?
 C35 C36 C38 119.9(3) . . ?
 C35 C36 H36 120.1 . . ?
 C38 C36 H36 120.1 . . ?
 C52 C54 H54 120.1 . . ?
 C57 C54 C52 119.9(3) . . ?
 C57 C54 H54 120.1 . . ?
 C68 C69 Si1 122.5(2) . . ?
 C68 C69 C67 117.0(3) . . ?
 C67 C69 Si1 120.4(2) . . ?
 C13 C9 H9 109.3 . . ?
 C8 C9 C13 109.6(3) . . ?
 C8 C9 H9 109.3 . . ?
 C8 C9 C7 110.1(3) . . ?
 C7 C9 C13 109.0(3) . . ?
 C7 C9 H9 109.3 . . ?
 C73 C72 H72 119.8 . . ?
 C74 C72 C73 120.5(3) . . ?
 C74 C72 H72 119.8 . . ?
 Si1 C70 H70A 109.5 . . ?
 Si1 C70 H70B 109.5 . . ?
 Si1 C70 H70C 109.5 . . ?
 H70A C70 H70B 109.5 . . ?
 H70A C70 H70C 109.5 . . ?
 H70B C70 H70C 109.5 . . ?
 C42 C41 H41 120.3 . . ?
 C43 C41 C42 119.4(3) . . ?
 C43 C41 H41 120.3 . . ?
 C75 C74 H74 120.0 . . ?
 C72 C74 C75 120.0(3) . . ?
 C72 C74 H74 120.0 . . ?
 C16 C11 H11 109.4 . . ?
 C12 C11 C16 109.3(3) . . ?
 C12 C11 H11 109.4 . . ?
 C12 C11 C7 109.6(3) . . ?
 C7 C11 C16 109.8(3) . . ?
 C7 C11 H11 109.4 . . ?
 C44 C43 H43 119.7 . . ?
 C41 C43 C44 120.6(3) . . ?
 C41 C43 H43 119.7 . . ?
 C27 C28 H28 109.6 . . ?
 C31 C28 C27 109.8(2) . . ?
 C31 C28 C29 109.5(2) . . ?
 C31 C28 H28 109.6 . . ?
 C29 C28 C27 108.9(2) . . ?
 C29 C28 H28 109.6 . . ?
 C11 C12 H12A 109.9 . . ?
 C11 C12 H12B 109.9 . . ?
 H12A C12 H12B 108.3 . . ?
 C10 C12 C11 109.1(3) . . ?
 C10 C12 H12A 109.9 . . ?
 C10 C12 H12B 109.9 . . ?
 C15 C10 H10 109.1 . . ?
 C12 C10 C15 110.4(3) . . ?
 C12 C10 H10 109.1 . . ?
 C12 C10 C8 110.2(3) . . ?
 C8 C10 C15 108.9(2) . . ?
 C8 C10 H10 109.1 . . ?
 C68 C66 H66 119.8 . . ?
 C64 C66 C68 120.3(3) . . ?
 C64 C66 H66 119.8 . . ?
 C69 C67 H67 119.3 . . ?
 C65 C67 C69 121.4(3) . . ?
 C65 C67 H67 119.3 . . ?
 C9 C8 C10 109.2(3) . . ?
 C9 C8 H8A 109.8 . . ?
 C9 C8 H8B 109.8 . . ?
 C10 C8 H8A 109.8 . . ?
 C10 C8 H8B 109.8 . . ?
 H8A C8 H8B 108.3 . . ?
 C9 C7 C11 109.0(3) . . ?
 C9 C7 H7A 109.9 . . ?
 C9 C7 H7B 109.9 . . ?
 C11 C7 H7A 109.9 . . ?
 C11 C7 H7B 109.9 . . ?
 H7A C7 H7B 108.3 . . ?
 C67 C65 H65 120.1 . . ?
 C64 C65 C67 119.8(4) . . ?
 C64 C65 H65 120.1 . . ?
 C66 C64 H64 120.1 . . ?
 C65 C64 C66 119.9(3) . . ?
 C65 C64 H64 120.1 . . ?
 H4A C4 H4B 109.5 . . ?
 H4A C4 H4C 109.5 . . ?
 H4B C4 H4C 109.5 . . ?
 C2 C4 H4A 109.5 . . ?
 C2 C4 H4B 109.5 . . ?
 C2 C4 H4C 109.5 . . ?
 N1 C2 C4 180.0 . . ?
 C6 O1 C5 108.0 . . ?
 O1 C5 H5A 110.1 . . ?
 O1 C5 H5B 110.1 . . ?
 O1 C5 C1 108.0 . . ?
 H5A C5 H5B 108.4 . . ?
 C1 C5 H5A 110.1 . . ?
 C1 C5 H5B 110.1 . . ?
 C5 C1 H1A 110.1 . . ?
 C5 C1 H1B 110.1 . . ?
 C5 C1 C3 108.0 . . ?
 H1A C1 H1B 108.4 . . ?
 C3 C1 H1A 110.1 . . ?
 C3 C1 H1B 110.1 . . ?
 C1 C3 H3A 110.1 . . ?
 C1 C3 H3B 110.1 . . ?
 H3A C3 H3B 108.4 . . ?
 C6 C3 C1 108.0 . . ?
 C6 C3 H3A 110.1 . . ?
 C6 C3 H3B 110.1 . . ?
 O1 C6 H6A 110.1 . . ?
 O1 C6 H6B 110.1 . . ?
 C3 C6 O1 108.0 . . ?
 C3 C6 H6A 110.1 . . ?
 C3 C6 H6B 110.1 . . ?
 H6A C6 H6B 108.4 . . ?

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 C69 C67 C65 176.1(3) . . . . ?
 O2 C19 C17 C20 -169.6(2) . . . . ?
 O2 C19 C17 C14 11.9(3) . . . . ?
 N5 C61 C62 C21 3.2(3) . . . . ?
 N5 C61 C62 C63 179.8(2) . . . . ?
 N5 C61 C60 C58 -178.6(2) . . . . ?
 N5 C78 C77 C75 -132.3(3) . . . . ?
 N5 C78 C77 C76 49.3(3) . . . . ?
 N5 C78 C40 N2 3.7(2) . . . . ?
 N5 C78 C40 C39 128.7(2) . . . . ?
 N3 C48 C47 C45 -176.0(2) . . . . ?
 N3 C48 C47 C49 3.5(4) . . . . ?
 C61 N5 C78 C77 45.7(3) . . . . ?
 C61 N5 C78 C40 167.89(19) . . . . ?
 C61 N5 B1 Si1 22.2(3) . . . . ?
 C61 N5 B1 N2 -167.9(2) . . . . ?
 C61 C62 C21 C22 58.8(3) . . . . ?
 C61 C62 C21 C20 -121.5(3) . . . . ?
 C61 C62 C63 C59 -0.5(4) . . . . ?
 C78 N5 C61 C62 60.5(3) . . . . ?
 C78 N5 C61 C60 -118.5(2) . . . . ?
 C78 N5 B1 Si1 -165.17(17) . . . . ?
 C78 N5 B1 N2 4.7(3) . . . . ?
 C78 C77 C75 C74 -177.9(3) . . . . ?
 C78 C77 C76 C73 178.8(2) . . . . ?
 C77 C78 C40 N2 126.0(2) . . . . ?
 C77 C78 C40 C39 -109.0(2) . . . . ?
 C77 C75 C74 C72 -0.9(5) . . . . ?
 C58 C55 C56 C53 178.2(2) . . . . ?
 C58 C55 C57 C54 -177.9(3) . . . . ?
 C62 C61 C60 C58 2.4(4) . . . . ?
 C62 C21 C20 C17 173.7(2) . . . . ?
 C62 C63 C59 C58 1.2(4) . . . . ?
 C23 C22 C21 C62 -177.4(2) . . . . ?
 C23 C22 C21 C20 2.9(4) . . . . ?
 C23 C24 C25 C30 -177.8(2) . . . . ?
 C23 C24 C27 C28 172.9(2) . . . . ?
 C23 C19 C17 C20 8.5(4) . . . . ?
 C23 C19 C17 C14 -170.0(2) . . . . ?
 C22 C23 C24 C26 52.0(3) . . . . ?
 C22 C23 C24 C25 170.9(2) . . . . ?
 C22 C23 C24 C27 -64.9(3) . . . . ?
 C22 C23 C19 O2 166.1(2) . . . . ?
 C22 C23 C19 C17 -11.9(3) . . . . ?
 C22 C21 C20 C17 -6.7(4) . . . . ?
 C21 C62 C63 C59 176.1(2) . . . . ?
 C21 C20 C17 C19 1.2(4) . . . . ?
 C21 C20 C17 C14 179.7(2) . . . . ?
 C60 C61 C62 C21 -177.9(2) . . . . ?
 C60 C61 C62 C63 -1.3(3) . . . . ?
 C60 C58 C55 C56 -140.7(3) . . . . ?
 C60 C58 C55 C57 38.9(3) . . . . ?
 C60 C58 C59 C63 -0.1(4) . . . . ?
 C37 C34 C35 C36 0.6(4) . . . . ?
 C37 C39 C40 N2 12.9(3) . . . . ?
 C37 C39 C40 C78 -105.8(3) . . . . ?
 C37 C39 C38 C36 1.8(4) . . . . ?
 C26 C24 C25 C30 -58.7(3) . . . . ?
 C26 C24 C27 C28 56.5(3) . . . . ?
 C26 C32 C31 C28 -60.2(3) . . . . ?
 C48 N3 C51 N2 177.7(2) . . . . ?
 C48 N3 C51 C50 -3.5(4) . . . . ?
 C48 C47 C49 C50 -3.2(4) . . . . ?
 C75 C77 C76 C73 0.5(4) . . . . ?
 C63 C62 C21 C22 -117.7(3) . . . . ?
 C63 C62 C21 C20 62.0(3) . . . . ?
 C24 C23 C22 C21 -171.8(2) . . . . ?
 C24 C23 C19 O2 -16.2(4) . . . . ?
 C24 C23 C19 C17 165.7(2) . . . . ?
 C24 C26 C32 C33 -60.2(3) . . . . ?
 C24 C26 C32 C31 59.8(3) . . . . ?
 C24 C25 C30 C33 61.3(3) . . . . ?
 C24 C25 C30 C29 -59.1(3) . . . . ?
 C24 C27 C28 C31 -59.3(3) . . . . ?
 C24 C27 C28 C29 60.6(3) . . . . ?
 C55 C58 C60 C61 -179.4(2) . . . . ?
 C55 C58 C59 C63 177.5(2) . . . . ?
 C55 C56 C53 C52 0.2(4) . . . . ?
 C55 C57 C54 C52 -0.9(5) . . . . ?
 C34 C37 C39 C40 177.0(2) . . . . ?
 C34 C37 C39 C38 -1.5(4) . . . . ?
 C34 C35 C36 C38 -0.3(4) . . . . ?
 C19 C23 C22 C21 6.1(4) . . . . ?
 C19 C23 C24 C26 -125.6(3) . . . . ?
 C19 C23 C24 C25 -6.8(4) . . . . ?
 C19 C23 C24 C27 117.5(3) . . . . ?
 C45 C44 C43 C41 0.0(5) . . . . ?
 C45 C46 C42 C41 0.0(4) . . . . ?
 C45 C47 C49 C50 176.3(2) . . . . ?
 C59 C58 C60 C61 -1.7(4) . . . . ?
 C59 C58 C55 C56 41.7(4) . . . . ?
 C59 C58 C55 C57 -138.7(3) . . . . ?
 C44 C45 C46 C42 1.0(4) . . . . ?
 C44 C45 C47 C48 -151.2(3) . . . . ?
 C44 C45 C47 C49 29.3(4) . . . . ?
 C46 C45 C44 C43 -1.0(4) . . . . ?
 C46 C45 C47 C48 29.8(4) . . . . ?
 C46 C45 C47 C49 -149.7(3) . . . . ?
 C46 C42 C41 C43 -1.0(5) . . . . ?
 C18 O2 C19 C23 -76.1(3) . . . . ?
 C18 O2 C19 C17 102.0(3) . . . . ?
 C33 C32 C31 C28 60.3(3) . . . . ?
 C33 C30 C29 C28 -60.5(3) . . . . ?
 C73 C72 C74 C75 0.5(5) . . . . ?
 C47 C45 C44 C43 180.0(3) . . . . ?
 C47 C45 C46 C42 180.0(2) . . . . ?
 C47 C49 C50 C51 -0.1(4) . . . . ?
 C76 C77 C75 C74 0.4(5) . . . . ?
 C76 C73 C72 C74 0.4(5) . . . . ?
 C49 C50 C51 N2 -177.6(2) . . . . ?
 C49 C50 C51 N3 3.6(4) . . . . ?
 C39 C37 C34 C35 0.4(4) . . . . ?
 C39 C38 C36 C35 -0.9(4) . . . . ?
 C40 N2 B1 Si1 167.43(18) . . . . ?
 C40 N2 B1 N5 -2.0(3) . . . . ?
 C40 N2 C51 N3 167.3(2) . . . . ?
 C40 N2 C51 C50 -11.6(3) . . . . ?
 C40 C78 C77 C75 110.7(3) . . . . ?
 C40 C78 C77 C76 -67.6(3) . . . . ?
 C40 C39 C38 C36 -176.8(2) . . . . ?
 C14 C13 C9 C8 59.2(3) . . . . ?
 C14 C13 C9 C7 -61.5(4) . . . . ?
 C14 C15 C10 C12 60.1(3) . . . . ?
 C14 C15 C10 C8 -61.1(3) . . . . ?
 C14 C16 C11 C12 -60.7(3) . . . . ?
 C14 C16 C11 C7 59.5(4) . . . . ?
 B1 Si1 C69 C68 -102.4(2) . . . . ?
 B1 Si1 C69 C67 81.7(3) . . . . ?
 B1 N5 C61 C62 -127.3(3) . . . . ?
 B1 N5 C61 C60 53.7(3) . . . . ?
 B1 N5 C78 C77 -127.5(2) . . . . ?
 B1 N5 C78 C40 -5.4(3) . . . . ?
 B1 N2 C40 C78 -1.2(3) . . . . ?
 B1 N2 C40 C39 -122.9(2) . . . . ?
 B1 N2 C51 N3 4.3(4) . . . . ?
 B1 N2 C51 C50 -174.6(2) . . . . ?
 C13 C14 C15 C10 58.0(3) . . . . ?
 C13 C14 C16 C11 -57.6(3) . . . . ?
 C13 C14 C17 C19 54.4(3) . . . . ?
 C13 C14 C17 C20 -124.1(3) . . . . ?
 C13 C9 C8 C10 -61.0(3) . . . . ?
 C13 C9 C7 C11 60.7(4) . . . . ?
 C25 C24 C27 C28 -58.0(3) . . . . ?
 C25 C30 C29 C28 60.4(3) . . . . ?
 C32 C26 C24 C23 -176.0(2) . . . . ?
 C32 C26 C24 C25 58.4(3) . . . . ?
 C32 C26 C24 C27 -57.3(3) . . . . ?
 C32 C33 C30 C25 -59.5(3) . . . . ?
 C32 C33 C30 C29 61.3(3) . . . . ?
 C32 C31 C28 C27 60.3(3) . . . . ?
 C32 C31 C28 C29 -59.2(3) . . . . ?
 C27 C24 C25 C30 56.7(3) . . . . ?
 C68 C69 C67 C65 0.0(5) . . . . ?
 C68 C66 C64 C65 -0.2(5) . . . . ?
 C30 C33 C32 C26 58.7(3) . . . . ?
 C30 C33 C32 C31 -60.9(3) . . . . ?
 C30 C29 C28 C27 -60.7(3) . . . . ?
 C30 C29 C28 C31 59.3(3) . . . . ?
 C56 C55 C57 C54 1.7(4) . . . . ?
 C71 Si1 C69 C68 22.8(3) . . . . ?
 C71 Si1 C69 C67 -153.0(2) . . . . ?
 C42 C41 C43 C44 1.0(5) . . . . ?
 C38 C39 C40 N2 -168.6(2) . . . . ?
 C38 C39 C40 C78 72.8(3) . . . . ?
 C15 C14 C13 C9 -57.1(3) . . . . ?
 C15 C14 C16 C11 58.9(3) . . . . ?
 C15 C14 C17 C19 -66.7(3) . . . . ?
 C15 C14 C17 C20 114.8(3) . . . . ?
 C15 C10 C8 C9 61.8(3) . . . . ?
 C53 C52 C54 C57 -0.4(5) . . . . ?
 C16 C14 C13 C9 58.7(3) . . . . ?
 C16 C14 C15 C10 -57.8(3) . . . . ?
 C16 C14 C17 C19 173.0(2) . . . . ?
 C16 C14 C17 C20 -5.5(3) . . . . ?
 C16 C11 C12 C10 59.9(3) . . . . ?
 C16 C11 C7 C9 -59.9(4) . . . . ?
 C57 C55 C56 C53 -1.4(4) . . . . ?
 C17 C14 C13 C9 179.3(2) . . . . ?
 C17 C14 C15 C10 180.0(2) . . . . ?
 C17 C14 C16 C11 -177.8(2) . . . . ?
 C51 N2 C40 C78 -166.4(2) . . . . ?
 C51 N2 C40 C39 71.8(3) . . . . ?
 C51 N2 B1 Si1 -28.5(4) . . . . ?
 C51 N2 B1 N5 162.1(2) . . . . ?
 C51 N3 C48 C47 -0.2(4) . . . . ?
 C54 C52 C53 C56 0.7(5) . . . . ?
 C69 C68 C66 C64 0.1(5) . . . . ?
 C69 C67 C65 C64 -0.1(6) . . . . ?
 C72 C73 C76 C77 -0.8(4) . . . . ?
 C70 Si1 C69 C68 134.5(2) . . . . ?
 C70 Si1 C69 C67 -41.3(3) . . . . ?
 C11 C12 C10 C15 -60.1(4) . . . . ?
 C11 C12 C10 C8 60.2(3) . . . . ?
 C12 C11 C7 C9 60.1(3) . . . . ?
 C12 C10 C8 C9 -59.4(3) . . . . ?
 C66 C68 C69 Si1 -175.9(2) . . . . ?
 C66 C68 C69 C67 0.1(4) . . . . ?
 C67 C65 C64 C66 0.2(6) . . . . ?
 C8 C9 C7 C11 -59.6(3) . . . . ?
 C7 C9 C8 C10 59.0(3) . . . . ?
 C7 C11 C12 C10 -60.5(3) . . . . ?
 O1 C5 C1 C3 0.0 . . . . ?
 C5 O1 C6 C3 0.0 . . . . ?
 C5 C1 C3 C6 0.0 . . . . ?
 C1 C3 C6 O1 0.0 . . . . ?
 C6 O1 C5 C1 0.0 . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
