# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_220614_wd_fj0613_si
_database_code_depnum_ccdc_archive 'CCDC 2334108'
loop_
_audit_author_name
_audit_author_address
'Di Wu wudi'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_audit_creation_date             2024-04-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H59 B N4 Si'
_chemical_formula_sum            'C43 H59 B N4 Si'
_chemical_formula_weight         670.84
_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      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                   9.4740(4)
_cell_length_b                   13.9943(5)
_cell_length_c                   16.2737(6)
_cell_angle_alpha                90.635(2)
_cell_angle_beta                 90.829(2)
_cell_angle_gamma                106.097(2)
_cell_volume                     2072.53(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9437
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1441 before and 0.0464 after correction.
The Ratio of minimum to maximum transmission is 0.9675.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43950
_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         27.128
_diffrn_reflns_theta_min         1.980
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7782
_reflns_number_total             9132
_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 V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0099(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         9132
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.022
_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)+(0.0586P)²+0.6534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1204
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C40 \\sim N4-C40A
 with sigma of 0.02
 C40-C43 \\sim C40A-C43A
 with sigma of 0.02
 C40-C42 \\sim C40A-C42A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 N4-C43 \\sim N4-C43A
 with sigma of 0.04
 N4-C42 \\sim N4-C42A
 with sigma of 0.04
 N4-C41 \\sim N4-C41A
 with sigma of 0.04
 C43-C42 \\sim C43A-C42A
 with sigma of 0.04
 C43-C41 \\sim C43A-C41A
 with sigma of 0.04
 C42-C41 \\sim C42A-C41A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N4 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C40A \\sim C41A \\sim C42A
\\sim C43A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
4. Others
 Sof(C40A)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42A)=Sof(H42D)=
 Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(1)
 Sof(C40)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=
 Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C41A(H41D,H41E,
 H41F), C42A(H42D,H42E,H42F), C43A(H43D,H43E,H43F)
;
_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 0.08537(4) 0.65510(3) 0.13247(2) 0.03557(11) Uani 1 1 d . . . . .
N1 N 0.44808(11) 0.89573(7) 0.35962(6) 0.0270(2) Uani 1 1 d . . . . .
N2 N 0.57069(11) 0.96931(7) 0.24807(6) 0.0266(2) Uani 1 1 d . . . . .
N3 N 0.16363(13) 0.54677(8) 0.12906(7) 0.0335(2) Uani 1 1 d . . . . .
N4 N 0.02292(12) 0.57179(8) 0.22238(8) 0.0361(3) Uani 1 1 d D U . . .
C1 C 0.24075(14) 0.74887(9) 0.18546(7) 0.0298(3) Uani 1 1 d . . . . .
C2 C 0.33254(13) 0.81663(9) 0.21879(7) 0.0270(2) Uani 1 1 d . . . . .
C3 C 0.57032(14) 0.97244(10) 0.38546(7) 0.0312(3) Uani 1 1 d . . . . .
H3 H 0.597843 0.990652 0.441046 0.037 Uiso 1 1 calc R U . . .
C4 C 0.64248(14) 1.01619(10) 0.31965(7) 0.0311(3) Uani 1 1 d . . . . .
H4 H 0.728863 1.070528 0.321243 0.037 Uiso 1 1 calc R U . . .
C5 C 0.34719(14) 0.84023(9) 0.41832(7) 0.0281(3) Uani 1 1 d . . . . .
C6 C 0.21659(15) 0.86620(10) 0.43299(8) 0.0325(3) Uani 1 1 d . . . . .
C7 C 0.12887(18) 0.81777(11) 0.49640(9) 0.0440(3) Uani 1 1 d . . . . .
H7 H 0.040915 0.834639 0.508628 0.053 Uiso 1 1 calc R U . . .
C8 C 0.1674(2) 0.74562(12) 0.54184(10) 0.0508(4) Uani 1 1 d . . . . .
H8 H 0.107722 0.715221 0.586009 0.061 Uiso 1 1 calc R U . . .
C9 C 0.29141(19) 0.71771(11) 0.52347(9) 0.0451(4) Uani 1 1 d . . . . .
H9 H 0.314572 0.666254 0.553795 0.054 Uiso 1 1 calc R U . . .
C10 C 0.38381(15) 0.76370(10) 0.46102(8) 0.0333(3) Uani 1 1 d . . . . .
C11 C 0.17134(16) 0.94303(10) 0.38062(8) 0.0368(3) Uani 1 1 d . . . . .
H11 H 0.200280 0.933530 0.322897 0.044 Uiso 1 1 calc R U . . .
C12 C 0.00548(18) 0.93063(12) 0.37906(11) 0.0513(4) Uani 1 1 d . . . . .
H12A H -0.046886 0.861156 0.366156 0.077 Uiso 1 1 calc R U . . .
H12B H -0.018218 0.973685 0.337053 0.077 Uiso 1 1 calc R U . . .
H12C H -0.024551 0.949113 0.432961 0.077 Uiso 1 1 calc R U . . .
C13 C 0.25220(18) 1.04928(11) 0.40691(10) 0.0433(3) Uani 1 1 d . . . . .
H13A H 0.224528 1.061894 0.462948 0.065 Uiso 1 1 calc R U . . .
H13B H 0.225588 1.096014 0.369371 0.065 Uiso 1 1 calc R U . . .
H13C H 0.358436 1.058211 0.405325 0.065 Uiso 1 1 calc R U . . .
C14 C 0.51300(16) 0.72644(11) 0.43590(9) 0.0408(3) Uani 1 1 d . . . . .
H14 H 0.586552 0.782724 0.409667 0.049 Uiso 1 1 calc R U . . .
C15 C 0.4609(2) 0.64404(17) 0.37164(11) 0.0652(5) Uani 1 1 d . . . . .
H15A H 0.389549 0.587407 0.396012 0.098 Uiso 1 1 calc R U . . .
H15B H 0.545121 0.622894 0.352143 0.098 Uiso 1 1 calc R U . . .
H15C H 0.414574 0.668684 0.325312 0.098 Uiso 1 1 calc R U . . .
C16 C 0.5897(2) 0.69076(14) 0.50725(11) 0.0592(5) Uani 1 1 d . . . . .
H16A H 0.613590 0.742043 0.550707 0.089 Uiso 1 1 calc R U . . .
H16B H 0.680379 0.677816 0.488069 0.089 Uiso 1 1 calc R U . . .
H16C H 0.524674 0.629445 0.528929 0.089 Uiso 1 1 calc R U . . .
C17 C 0.61288(13) 1.01105(8) 0.16875(7) 0.0257(2) Uani 1 1 d . . . . .
C18 C 0.55808(14) 1.08916(9) 0.14250(8) 0.0295(3) Uani 1 1 d . . . . .
C19 C 0.59994(16) 1.12947(10) 0.06554(8) 0.0373(3) Uani 1 1 d . . . . .
H19 H 0.562564 1.181538 0.045994 0.045 Uiso 1 1 calc R U . . .
C20 C 0.69453(17) 1.09504(11) 0.01747(8) 0.0406(3) Uani 1 1 d . . . . .
H20 H 0.721753 1.123160 -0.034807 0.049 Uiso 1 1 calc R U . . .
C21 C 0.74969(15) 1.01946(10) 0.04553(8) 0.0359(3) Uani 1 1 d . . . . .
H21 H 0.816137 0.996942 0.012390 0.043 Uiso 1 1 calc R U . . .
C22 C 0.71003(14) 0.97548(9) 0.12140(7) 0.0289(3) Uani 1 1 d . . . . .
C23 C 0.45582(15) 1.12955(10) 0.19512(9) 0.0364(3) Uani 1 1 d . . . . .
H23 H 0.447968 1.094227 0.248655 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3042(2) 1.1046(2) 0.15879(15) 0.0951(9) Uani 1 1 d . . . . .
H24A H 0.305170 1.141232 0.107720 0.143 Uiso 1 1 calc R U . . .
H24B H 0.238188 1.123236 0.197790 0.143 Uiso 1 1 calc R U . . .
H24C H 0.269753 1.032997 0.146990 0.143 Uiso 1 1 calc R U . . .
C25 C 0.5172(3) 1.23848(15) 0.21490(19) 0.0973(9) Uani 1 1 d . . . . .
H25A H 0.614628 1.250232 0.240819 0.146 Uiso 1 1 calc R U . . .
H25B H 0.451634 1.259726 0.252641 0.146 Uiso 1 1 calc R U . . .
H25C H 0.525269 1.276534 0.164157 0.146 Uiso 1 1 calc R U . . .
C26 C 0.77038(15) 0.89125(10) 0.14961(9) 0.0352(3) Uani 1 1 d . . . . .
H26 H 0.747792 0.880754 0.209216 0.042 Uiso 1 1 calc R U . . .
C27 C 0.6932(2) 0.79556(12) 0.10397(15) 0.0722(6) Uani 1 1 d . . . . .
H27A H 0.586996 0.780623 0.111826 0.108 Uiso 1 1 calc R U . . .
H27B H 0.728545 0.740986 0.125338 0.108 Uiso 1 1 calc R U . . .
H27C H 0.714227 0.803207 0.045243 0.108 Uiso 1 1 calc R U . . .
C28 C 0.93572(18) 0.91527(14) 0.14147(13) 0.0592(5) Uani 1 1 d . . . . .
H28A H 0.960821 0.919822 0.083167 0.089 Uiso 1 1 calc R U . . .
H28B H 0.970733 0.862601 0.166721 0.089 Uiso 1 1 calc R U . . .
H28C H 0.982465 0.978902 0.169271 0.089 Uiso 1 1 calc R U . . .
C29 C 0.08615(14) 0.50456(9) 0.19301(8) 0.0306(3) Uani 1 1 d . . . . .
C30 C 0.28180(16) 0.52031(10) 0.08386(8) 0.0374(3) Uani 1 1 d . . . . .
C31 C 0.3144(3) 0.59061(15) 0.01143(11) 0.0665(5) Uani 1 1 d . . . . .
H31A H 0.229020 0.575859 -0.026080 0.100 Uiso 1 1 calc R U . . .
H31B H 0.399746 0.581711 -0.017787 0.100 Uiso 1 1 calc R U . . .
H31C H 0.335541 0.659476 0.031561 0.100 Uiso 1 1 calc R U . . .
C32 C 0.23892(19) 0.41246(12) 0.05270(11) 0.0506(4) Uani 1 1 d . . . . .
H32A H 0.226298 0.367695 0.099580 0.076 Uiso 1 1 calc R U . . .
H32B H 0.316444 0.401787 0.017531 0.076 Uiso 1 1 calc R U . . .
H32C H 0.146534 0.398755 0.021018 0.076 Uiso 1 1 calc R U . . .
C33 C 0.41686(17) 0.53937(13) 0.14053(10) 0.0501(4) Uani 1 1 d . . . . .
H33A H 0.441410 0.607802 0.162042 0.075 Uiso 1 1 calc R U . . .
H33B H 0.499932 0.529642 0.109612 0.075 Uiso 1 1 calc R U . . .
H33C H 0.395955 0.492920 0.186301 0.075 Uiso 1 1 calc R U . . .
C34 C 0.06500(14) 0.40063(9) 0.22094(8) 0.0303(3) Uani 1 1 d . . . . .
C35 C -0.03790(15) 0.32357(10) 0.18050(9) 0.0374(3) Uani 1 1 d . . . . .
H35 H -0.095474 0.337670 0.136425 0.045 Uiso 1 1 calc R U . . .
C36 C -0.05670(16) 0.22614(10) 0.20438(10) 0.0402(3) Uani 1 1 d . . . . .
H36 H -0.126946 0.173471 0.176592 0.048 Uiso 1 1 calc R U . . .
C37 C 0.02652(16) 0.20574(10) 0.26841(10) 0.0406(3) Uani 1 1 d . . . . .
H37 H 0.013102 0.138936 0.284871 0.049 Uiso 1 1 calc R U . . .
C38 C 0.12903(16) 0.28161(11) 0.30867(9) 0.0408(3) Uani 1 1 d . . . . .
H38 H 0.186183 0.266991 0.352728 0.049 Uiso 1 1 calc R U . . .
C39 C 0.14915(15) 0.37949(10) 0.28507(8) 0.0345(3) Uani 1 1 d . . . . .
H39 H 0.220262 0.431782 0.312735 0.041 Uiso 1 1 calc R U . . .
B1 B 0.44575(15) 0.89125(10) 0.27154(8) 0.0249(3) Uani 1 1 d . . . . .
C40 C -0.0820(7) 0.5635(4) 0.2888(4) 0.0424(14) Uani 0.641(14) 1 d D U P A 1
C41 C -0.2234(6) 0.4813(4) 0.2770(4) 0.0600(12) Uani 0.641(14) 1 d D U P A 1
H41A H -0.265911 0.486641 0.222578 0.090 Uiso 0.641(14) 1 calc R U P A 1
H41B H -0.292926 0.487290 0.319403 0.090 Uiso 0.641(14) 1 calc R U P A 1
H41C H -0.202789 0.416624 0.281332 0.090 Uiso 0.641(14) 1 calc R U P A 1
C42 C -0.0130(7) 0.5517(6) 0.3721(3) 0.0801(18) Uani 0.641(14) 1 d D U P A 1
H42A H 0.007354 0.486824 0.373903 0.120 Uiso 0.641(14) 1 calc R U P A 1
H42B H -0.081085 0.556117 0.415863 0.120 Uiso 0.641(14) 1 calc R U P A 1
H42C H 0.078892 0.604605 0.380059 0.120 Uiso 0.641(14) 1 calc R U P A 1
C43 C -0.1051(8) 0.6662(4) 0.3007(5) 0.0549(14) Uani 0.641(14) 1 d D U P A 1
H43A H -0.013034 0.713088 0.320102 0.082 Uiso 0.641(14) 1 calc R U P A 1
H43B H -0.181568 0.662889 0.341286 0.082 Uiso 0.641(14) 1 calc R U P A 1
H43C H -0.135365 0.688833 0.248208 0.082 Uiso 0.641(14) 1 calc R U P A 1
C40A C -0.0991(13) 0.5666(10) 0.2807(8) 0.044(3) Uani 0.359(14) 1 d D U P A 2
C41A C -0.2397(8) 0.5057(9) 0.2384(11) 0.077(3) Uani 0.359(14) 1 d D U P A 2
H41D H -0.255425 0.537863 0.187282 0.115 Uiso 0.359(14) 1 calc R U P A 2
H41E H -0.322783 0.501030 0.274790 0.115 Uiso 0.359(14) 1 calc R U P A 2
H41F H -0.231532 0.438739 0.225962 0.115 Uiso 0.359(14) 1 calc R U P A 2
C42A C -0.0653(15) 0.5180(10) 0.3590(8) 0.078(3) Uani 0.359(14) 1 d D U P A 2
H42D H -0.079922 0.446778 0.348694 0.117 Uiso 0.359(14) 1 calc R U P A 2
H42E H -0.131179 0.527174 0.402475 0.117 Uiso 0.359(14) 1 calc R U P A 2
H42F H 0.036844 0.548811 0.376385 0.117 Uiso 0.359(14) 1 calc R U P A 2
C43A C -0.126(2) 0.6668(10) 0.2776(12) 0.090(5) Uani 0.359(14) 1 d D U P A 2
H43D H -0.031346 0.718015 0.274570 0.136 Uiso 0.359(14) 1 calc R U P A 2
H43E H -0.176666 0.677881 0.327220 0.136 Uiso 0.359(14) 1 calc R U P A 2
H43F H -0.186137 0.670290 0.229000 0.136 Uiso 0.359(14) 1 calc R U P A 2


_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 N3 1.8638(12) . ?
Si1 N4 1.8790(12) . ?
Si1 C1 1.8707(13) . ?
N1 C3 1.3988(16) . ?
N1 C5 1.4355(15) . ?
N1 B1 1.4336(16) . ?
N2 C4 1.4009(15) . ?
N2 C17 1.4385(14) . ?
N2 B1 1.4302(16) . ?
N3 C29 1.3289(17) . ?
N3 C30 1.4762(18) . ?
N4 C29 1.3354(17) . ?
N4 C40 1.464(6) . ?
N4 C40A 1.493(11) . ?
C1 C2 1.2113(18) . ?
C2 B1 1.5200(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3391(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.4058(18) . ?
C5 C10 1.4020(18) . ?
C6 C7 1.3938(18) . ?
C6 C11 1.5269(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.3933(19) . ?
C10 C14 1.5168(19) . ?
C11 H11 1.0000 . ?
C11 C12 1.532(2) . ?
C11 C13 1.525(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.520(2) . ?
C14 C16 1.522(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.4020(17) . ?
C17 C22 1.3981(17) . ?
C18 C19 1.3964(18) . ?
C18 C23 1.5194(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.3952(17) . ?
C22 C26 1.5183(18) . ?
C23 H23 1.0000 . ?
C23 C24 1.492(2) . ?
C23 C25 1.503(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.516(2) . ?
C26 C28 1.516(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.4892(17) . ?
C30 C31 1.523(2) . ?
C30 C32 1.5288(19) . ?
C30 C33 1.526(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.3890(18) . ?
C34 C39 1.3877(19) . ?
C35 H35 0.9500 . ?
C35 C36 1.3859(18) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.3889(19) . ?
C39 H39 0.9500 . ?
C40 C41 1.512(6) . ?
C40 C42 1.527(7) . ?
C40 C43 1.523(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C40A C41A 1.518(12) . ?
C40A C42A 1.523(12) . ?
C40A C43A 1.493(12) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?

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
N3 Si1 N4 69.15(5) . . ?
N3 Si1 C1 99.74(5) . . ?
C1 Si1 N4 97.88(5) . . ?
C3 N1 C5 120.63(10) . . ?
C3 N1 B1 108.23(10) . . ?
B1 N1 C5 131.07(10) . . ?
C4 N2 C17 120.52(10) . . ?
C4 N2 B1 108.27(10) . . ?
B1 N2 C17 130.42(10) . . ?
C29 N3 Si1 92.59(8) . . ?
C29 N3 C30 130.95(11) . . ?
C30 N3 Si1 135.88(9) . . ?
C29 N4 Si1 91.71(9) . . ?
C29 N4 C40 129.7(3) . . ?
C29 N4 C40A 133.6(5) . . ?
C40 N4 Si1 137.0(3) . . ?
C40A N4 Si1 130.4(5) . . ?
C2 C1 Si1 173.06(11) . . ?
C1 C2 B1 171.37(12) . . ?
N1 C3 H3 125.3 . . ?
C4 C3 N1 109.40(10) . . ?
C4 C3 H3 125.3 . . ?
N2 C4 H4 125.3 . . ?
C3 C4 N2 109.36(11) . . ?
C3 C4 H4 125.3 . . ?
C6 C5 N1 118.95(11) . . ?
C10 C5 N1 119.05(11) . . ?
C10 C5 C6 121.98(11) . . ?
C5 C6 C11 121.34(11) . . ?
C7 C6 C5 117.29(12) . . ?
C7 C6 C11 121.35(12) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.27(14) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.36(13) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.99(13) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C14 121.19(11) . . ?
C9 C10 C5 117.91(13) . . ?
C9 C10 C14 120.72(12) . . ?
C6 C11 H11 107.1 . . ?
C6 C11 C12 113.57(12) . . ?
C12 C11 H11 107.1 . . ?
C13 C11 C6 112.07(12) . . ?
C13 C11 H11 107.1 . . ?
C13 C11 C12 109.41(12) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.8 . . ?
C10 C14 C15 108.97(13) . . ?
C10 C14 C16 113.98(13) . . ?
C15 C14 H14 107.8 . . ?
C15 C14 C16 110.36(14) . . ?
C16 C14 H14 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 118.31(11) . . ?
C22 C17 N2 119.73(11) . . ?
C22 C17 C18 121.93(11) . . ?
C17 C18 C23 121.81(11) . . ?
C19 C18 C17 117.95(12) . . ?
C19 C18 C23 120.24(12) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.15(13) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.80(12) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.52(12) . . ?
C22 C21 H21 119.2 . . ?
C17 C22 C26 122.22(11) . . ?
C21 C22 C17 117.63(12) . . ?
C21 C22 C26 120.15(12) . . ?
C18 C23 H23 106.4 . . ?
C24 C23 C18 111.63(12) . . ?
C24 C23 H23 106.4 . . ?
C24 C23 C25 112.86(19) . . ?
C25 C23 C18 112.50(13) . . ?
C25 C23 H23 106.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.5 . . ?
C27 C26 C22 110.36(12) . . ?
C27 C26 H26 107.5 . . ?
C27 C26 C28 111.19(15) . . ?
C28 C26 C22 112.59(12) . . ?
C28 C26 H26 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 Si1 52.80(6) . . ?
N3 C29 N4 105.73(11) . . ?
N3 C29 C34 126.53(12) . . ?
N4 C29 Si1 53.47(7) . . ?
N4 C29 C34 127.55(12) . . ?
C34 C29 Si1 169.78(9) . . ?
N3 C30 C31 105.50(13) . . ?
N3 C30 C32 113.32(12) . . ?
N3 C30 C33 108.33(11) . . ?
C31 C30 C32 109.86(13) . . ?
C31 C30 C33 109.85(14) . . ?
C33 C30 C32 109.86(13) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C29 119.25(12) . . ?
C39 C34 C29 121.06(11) . . ?
C39 C34 C35 119.67(12) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.09(13) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.95(13) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.35(12) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.18(13) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 119.76(13) . . ?
C34 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
N1 B1 C2 125.16(11) . . ?
N2 B1 N1 104.74(10) . . ?
N2 B1 C2 130.09(11) . . ?
N4 C40 C41 114.8(5) . . ?
N4 C40 C42 111.6(5) . . ?
N4 C40 C43 106.6(5) . . ?
C41 C40 C42 109.1(4) . . ?
C41 C40 C43 113.7(5) . . ?
C43 C40 C42 100.1(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C40A C41A 107.0(8) . . ?
N4 C40A C42A 108.0(9) . . ?
N4 C40A C43A 104.9(10) . . ?
C41A C40A C42A 111.9(9) . . ?
C43A C40A C41A 99.2(11) . . ?
C43A C40A C42A 124.4(12) . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40A C42A H42D 109.5 . . ?
C40A C42A H42E 109.5 . . ?
C40A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C40A C43A H43D 109.5 . . ?
C40A C43A H43E 109.5 . . ?
C40A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?

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 N3 C29 N4 -8.06(10) . . . . ?
Si1 N3 C29 C34 167.25(11) . . . . ?
Si1 N3 C30 C31 -17.16(19) . . . . ?
Si1 N3 C30 C32 -137.39(12) . . . . ?
Si1 N3 C30 C33 100.43(14) . . . . ?
Si1 N4 C29 N3 7.99(10) . . . . ?
Si1 N4 C29 C34 -167.25(12) . . . . ?
Si1 N4 C40 C41 103.2(5) . . . . ?
Si1 N4 C40 C42 -132.0(4) . . . . ?
Si1 N4 C40 C43 -23.7(7) . . . . ?
Si1 N4 C40A C41A 81.5(11) . . . . ?
Si1 N4 C40A C42A -157.8(8) . . . . ?
Si1 N4 C40A C43A -23.3(12) . . . . ?
Si1 C29 C34 C35 2.8(6) . . . . ?
Si1 C29 C34 C39 -179.0(5) . . . . ?
N1 C3 C4 N2 -0.38(15) . . . . ?
N1 C5 C6 C7 -173.42(12) . . . . ?
N1 C5 C6 C11 7.63(18) . . . . ?
N1 C5 C10 C9 173.63(12) . . . . ?
N1 C5 C10 C14 -11.06(18) . . . . ?
N2 C17 C18 C19 179.80(11) . . . . ?
N2 C17 C18 C23 -0.38(17) . . . . ?
N2 C17 C22 C21 -178.91(11) . . . . ?
N2 C17 C22 C26 1.83(17) . . . . ?
N3 Si1 N4 C29 -5.86(7) . . . . ?
N3 Si1 N4 C40 -171.8(4) . . . . ?
N3 Si1 N4 C40A -164.4(7) . . . . ?
N3 C29 C34 C35 -79.65(17) . . . . ?
N3 C29 C34 C39 98.56(16) . . . . ?
N4 Si1 N3 C29 5.89(7) . . . . ?
N4 Si1 N3 C30 -165.60(14) . . . . ?
N4 C29 C34 C35 94.64(17) . . . . ?
N4 C29 C34 C39 -87.14(17) . . . . ?
C1 Si1 N3 C29 100.68(8) . . . . ?
C1 Si1 N3 C30 -70.80(13) . . . . ?
C1 Si1 N4 C29 -103.33(8) . . . . ?
C1 Si1 N4 C40 90.8(4) . . . . ?
C1 Si1 N4 C40A 98.2(7) . . . . ?
C3 N1 C5 C6 98.03(14) . . . . ?
C3 N1 C5 C10 -80.13(15) . . . . ?
C3 N1 B1 N2 -0.66(13) . . . . ?
C3 N1 B1 C2 178.61(12) . . . . ?
C4 N2 C17 C18 -81.13(15) . . . . ?
C4 N2 C17 C22 96.83(14) . . . . ?
C4 N2 B1 N1 0.44(13) . . . . ?
C4 N2 B1 C2 -178.79(13) . . . . ?
C5 N1 C3 C4 -176.60(11) . . . . ?
C5 N1 B1 N2 176.22(12) . . . . ?
C5 N1 B1 C2 -4.5(2) . . . . ?
C5 C6 C7 C8 -1.3(2) . . . . ?
C5 C6 C11 C12 155.28(13) . . . . ?
C5 C6 C11 C13 -80.10(15) . . . . ?
C5 C10 C14 C15 -88.32(17) . . . . ?
C5 C10 C14 C16 147.92(14) . . . . ?
C6 C5 C10 C9 -4.47(19) . . . . ?
C6 C5 C10 C14 170.84(12) . . . . ?
C6 C7 C8 C9 -2.2(3) . . . . ?
C7 C6 C11 C12 -23.63(19) . . . . ?
C7 C6 C11 C13 101.00(16) . . . . ?
C7 C8 C9 C10 2.4(3) . . . . ?
C8 C9 C10 C5 0.8(2) . . . . ?
C8 C9 C10 C14 -174.49(15) . . . . ?
C9 C10 C14 C15 86.86(18) . . . . ?
C9 C10 C14 C16 -36.9(2) . . . . ?
C10 C5 C6 C7 4.68(19) . . . . ?
C10 C5 C6 C11 -174.27(12) . . . . ?
C11 C6 C7 C8 177.64(14) . . . . ?
C17 N2 C4 C3 170.77(11) . . . . ?
C17 N2 B1 N1 -169.16(11) . . . . ?
C17 N2 B1 C2 11.6(2) . . . . ?
C17 C18 C19 C20 -1.3(2) . . . . ?
C17 C18 C23 C24 -110.82(19) . . . . ?
C17 C18 C23 C25 121.11(19) . . . . ?
C17 C22 C26 C27 103.76(16) . . . . ?
C17 C22 C26 C28 -131.35(14) . . . . ?
C18 C17 C22 C21 -1.03(18) . . . . ?
C18 C17 C22 C26 179.71(11) . . . . ?
C18 C19 C20 C21 -0.1(2) . . . . ?
C19 C18 C23 C24 69.0(2) . . . . ?
C19 C18 C23 C25 -59.1(2) . . . . ?
C19 C20 C21 C22 1.1(2) . . . . ?
C20 C21 C22 C17 -0.47(19) . . . . ?
C20 C21 C22 C26 178.81(13) . . . . ?
C21 C22 C26 C27 -75.48(17) . . . . ?
C21 C22 C26 C28 49.41(18) . . . . ?
C22 C17 C18 C19 1.89(18) . . . . ?
C22 C17 C18 C23 -178.29(11) . . . . ?
C23 C18 C19 C20 178.90(13) . . . . ?
C29 N3 C30 C31 174.14(15) . . . . ?
C29 N3 C30 C32 53.91(19) . . . . ?
C29 N3 C30 C33 -68.27(17) . . . . ?
C29 N4 C40 C41 -58.3(7) . . . . ?
C29 N4 C40 C42 66.4(6) . . . . ?
C29 N4 C40 C43 174.8(3) . . . . ?
C29 N4 C40A C41A -68.2(10) . . . . ?
C29 N4 C40A C42A 52.5(11) . . . . ?
C29 N4 C40A C43A -172.9(8) . . . . ?
C29 C34 C35 C36 178.49(13) . . . . ?
C29 C34 C39 C38 -178.68(13) . . . . ?
C30 N3 C29 Si1 172.15(16) . . . . ?
C30 N3 C29 N4 164.10(12) . . . . ?
C30 N3 C29 C34 -20.6(2) . . . . ?
C34 C35 C36 C37 0.2(2) . . . . ?
C35 C34 C39 C38 -0.5(2) . . . . ?
C35 C36 C37 C38 -0.3(2) . . . . ?
C36 C37 C38 C39 0.1(2) . . . . ?
C37 C38 C39 C34 0.3(2) . . . . ?
C39 C34 C35 C36 0.3(2) . . . . ?
B1 N1 C3 C4 0.67(15) . . . . ?
B1 N1 C5 C6 -78.53(17) . . . . ?
B1 N1 C5 C10 103.31(16) . . . . ?
B1 N2 C4 C3 -0.05(15) . . . . ?
B1 N2 C17 C18 87.39(16) . . . . ?
B1 N2 C17 C22 -94.65(16) . . . . ?
C40 N4 C29 Si1 167.5(4) . . . . ?
C40 N4 C29 N3 175.5(4) . . . . ?
C40 N4 C29 C34 0.3(4) . . . . ?
C40A N4 C29 Si1 157.4(7) . . . . ?
C40A N4 C29 N3 165.3(7) . . . . ?
C40A N4 C29 C34 -9.9(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_220722_fj0718_910_0m
_database_code_depnum_ccdc_archive 'CCDC 2334112'
loop_
_audit_author_name
_audit_author_address
'Di Wu wudi'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H67 B N4 O2 Si'
_chemical_formula_sum            'C57 H67 B N4 O2 Si'
_chemical_formula_weight         879.04
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_cell_length_a                   12.9587(3)
_cell_length_b                   24.1745(5)
_cell_length_c                   16.8361(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.5590(10)
_cell_angle_gamma                90
_cell_volume                     5127.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8625
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1041 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.9506.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49442
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.260
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7944
_reflns_number_total             11311
_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 V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         11311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.024
_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)+(0.0393P)²+1.5230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1149
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C46(H46), C47(H47), C48(H48),
  C49(H49), C53(H53), C54(H54), C55(H55), C56(H56)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_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 0.78530(4) 0.44495(2) 0.37058(3) 0.02570(11) Uani 1 1 d . . . . .
O1 O 0.72438(9) 0.49671(4) 0.40968(6) 0.0289(3) Uani 1 1 d . . . . .
O2 O 0.79278(10) 0.40512(5) 0.45750(6) 0.0312(3) Uani 1 1 d . . . . .
N1 N 0.65509(11) 0.29291(5) 0.11996(8) 0.0276(3) Uani 1 1 d . . . . .
N2 N 0.52986(11) 0.28226(6) 0.19265(8) 0.0288(3) Uani 1 1 d . . . . .
N3 N 0.81003(11) 0.49306(6) 0.28729(8) 0.0286(3) Uani 1 1 d . . . . .
N4 N 0.92307(11) 0.44116(5) 0.36546(8) 0.0293(3) Uani 1 1 d . . . . .
C1 C 0.70877(13) 0.39602(7) 0.29522(9) 0.0271(3) Uani 1 1 d . . . . .
C2 C 0.66805(13) 0.36174(7) 0.24508(9) 0.0262(3) Uani 1 1 d . . . . .
C3 C 0.58832(15) 0.24885(7) 0.08778(11) 0.0354(4) Uani 1 1 d . . . . .
H3 H 0.594228 0.227046 0.042107 0.042 Uiso 1 1 calc R . . . .
C4 C 0.51491(15) 0.24209(7) 0.13109(11) 0.0363(4) Uani 1 1 d . . . . .
H4 H 0.461254 0.214483 0.121614 0.044 Uiso 1 1 calc R . . . .
C5 C 0.72494(14) 0.31720(7) 0.07471(9) 0.0281(4) Uani 1 1 d . . . . .
C6 C 0.68112(15) 0.35377(7) 0.01140(10) 0.0346(4) Uani 1 1 d . . . . .
C7 C 0.74869(17) 0.37677(8) -0.03315(12) 0.0440(5) Uani 1 1 d . . . . .
H7 H 0.720822 0.401600 -0.076633 0.053 Uiso 1 1 calc R . . . .
C8 C 0.85479(17) 0.36404(8) -0.01506(12) 0.0448(5) Uani 1 1 d . . . . .
H8 H 0.899648 0.380121 -0.046003 0.054 Uiso 1 1 calc R . . . .
C9 C 0.89685(15) 0.32800(8) 0.04785(11) 0.0378(4) Uani 1 1 d . . . . .
H9 H 0.970579 0.319802 0.059862 0.045 Uiso 1 1 calc R . . . .
C10 C 0.83297(14) 0.30342(7) 0.09406(10) 0.0306(4) Uani 1 1 d . . . . .
C11 C 0.56395(16) 0.36849(8) -0.00982(11) 0.0421(5) Uani 1 1 d . . . . .
H11 H 0.531720 0.351842 0.033096 0.051 Uiso 1 1 calc R . . . .
C12 C 0.54616(19) 0.43063(9) -0.00884(14) 0.0593(6) Uani 1 1 d . . . . .
H12A H 0.581144 0.445475 0.044890 0.089 Uiso 1 1 calc GR . . . .
H12B H 0.469853 0.438279 -0.019848 0.089 Uiso 1 1 calc GR . . . .
H12C H 0.576006 0.448178 -0.050934 0.089 Uiso 1 1 calc GR . . . .
C13 C 0.50732(19) 0.34334(10) -0.09196(13) 0.0590(6) Uani 1 1 d . . . . .
H13A H 0.534683 0.360243 -0.135804 0.088 Uiso 1 1 calc GR . . . .
H13B H 0.430885 0.350322 -0.101618 0.088 Uiso 1 1 calc GR . . . .
H13C H 0.520137 0.303371 -0.091015 0.088 Uiso 1 1 calc GR . . . .
C14 C 0.87885(15) 0.26202(8) 0.16087(11) 0.0409(4) Uani 1 1 d . . . . .
H14 H 0.839119 0.265942 0.204812 0.049 Uiso 1 1 calc R . . . .
C15 C 0.99619(17) 0.27120(9) 0.19954(13) 0.0513(5) Uani 1 1 d . . . . .
H15A H 1.038374 0.260404 0.160772 0.077 Uiso 1 1 calc GR . . . .
H15B H 1.017177 0.248714 0.249152 0.077 Uiso 1 1 calc GR . . . .
H15C H 1.008487 0.310368 0.213587 0.077 Uiso 1 1 calc GR . . . .
C16 C 0.8624(2) 0.20303(9) 0.12786(17) 0.0690(7) Uani 1 1 d . . . . .
H16A H 0.786324 0.195966 0.107472 0.103 Uiso 1 1 calc GR . . . .
H16B H 0.891862 0.176812 0.171714 0.103 Uiso 1 1 calc GR . . . .
H16C H 0.898482 0.198464 0.083219 0.103 Uiso 1 1 calc GR . . . .
C17 C 0.45982(14) 0.28605(7) 0.24739(10) 0.0313(4) Uani 1 1 d . . . . .
C18 C 0.36430(15) 0.31504(8) 0.22217(11) 0.0371(4) Uani 1 1 d . . . . .
C19 C 0.29634(16) 0.31621(9) 0.27509(12) 0.0460(5) Uani 1 1 d . . . . .
H19 H 0.231004 0.335670 0.259673 0.055 Uiso 1 1 calc R . . . .
C20 C 0.32231(18) 0.28957(9) 0.34948(13) 0.0494(5) Uani 1 1 d . . . . .
H20 H 0.274202 0.290116 0.384244 0.059 Uiso 1 1 calc R . . . .
C21 C 0.41727(18) 0.26230(8) 0.37355(12) 0.0459(5) Uani 1 1 d . . . . .
H21 H 0.434635 0.244729 0.425456 0.055 Uiso 1 1 calc R . . . .
C22 C 0.48887(15) 0.25982(7) 0.32345(11) 0.0368(4) Uani 1 1 d . . . . .
C23 C 0.33709(16) 0.34617(9) 0.14153(12) 0.0448(5) Uani 1 1 d . . . . .
H23 H 0.377616 0.328647 0.104401 0.054 Uiso 1 1 calc R . . . .
C24 C 0.3726(2) 0.40626(10) 0.15378(13) 0.0592(6) Uani 1 1 d . . . . .
H24A H 0.333885 0.424592 0.189909 0.089 Uiso 1 1 calc GR . . . .
H24B H 0.357673 0.425187 0.100833 0.089 Uiso 1 1 calc GR . . . .
H24C H 0.448918 0.407677 0.178468 0.089 Uiso 1 1 calc GR . . . .
C25 C 0.21948(18) 0.34314(11) 0.09936(15) 0.0686(7) Uani 1 1 d . . . . .
H25A H 0.197555 0.304321 0.092029 0.103 Uiso 1 1 calc GR . . . .
H25B H 0.207385 0.361274 0.045912 0.103 Uiso 1 1 calc GR . . . .
H25C H 0.177920 0.361890 0.133052 0.103 Uiso 1 1 calc GR . . . .
C26 C 0.59429(17) 0.23069(9) 0.35175(12) 0.0465(5) Uani 1 1 d . . . . .
H26 H 0.629606 0.230203 0.304933 0.056 Uiso 1 1 calc R . . . .
C27 C 0.6669(2) 0.26193(10) 0.42201(15) 0.0662(7) Uani 1 1 d . . . . .
H27A H 0.678284 0.299590 0.404302 0.099 Uiso 1 1 calc GR . . . .
H27B H 0.735180 0.242735 0.438198 0.099 Uiso 1 1 calc GR . . . .
H27C H 0.633662 0.263511 0.468615 0.099 Uiso 1 1 calc GR . . . .
C28 C 0.5799(2) 0.17074(9) 0.37574(14) 0.0569(6) Uani 1 1 d . . . . .
H28A H 0.550041 0.169997 0.424064 0.085 Uiso 1 1 calc GR . . . .
H28B H 0.648930 0.152006 0.388124 0.085 Uiso 1 1 calc GR . . . .
H28C H 0.531664 0.151766 0.330410 0.085 Uiso 1 1 calc GR . . . .
C29 C 0.90800(13) 0.47474(7) 0.29909(10) 0.0291(4) Uani 1 1 d . . . . .
C30 C 0.75218(14) 0.53607(7) 0.23133(10) 0.0315(4) Uani 1 1 d . . . . .
C31 C 0.63403(15) 0.52675(9) 0.22624(12) 0.0465(5) Uani 1 1 d . . . . .
H31A H 0.613225 0.490134 0.202947 0.070 Uiso 1 1 calc GR . . . .
H31B H 0.592402 0.555211 0.191378 0.070 Uiso 1 1 calc GR . . . .
H31C H 0.620798 0.528934 0.281121 0.070 Uiso 1 1 calc GR . . . .
C32 C 0.78619(18) 0.59265(8) 0.26923(12) 0.0458(5) Uani 1 1 d . . . . .
H32A H 0.772034 0.594502 0.323849 0.069 Uiso 1 1 calc GR . . . .
H32B H 0.746085 0.621733 0.234731 0.069 Uiso 1 1 calc GR . . . .
H32C H 0.862253 0.597948 0.273393 0.069 Uiso 1 1 calc GR . . . .
C33 C 0.77036(16) 0.53282(8) 0.14494(10) 0.0407(4) Uani 1 1 d . . . . .
H33A H 0.843860 0.543087 0.146122 0.061 Uiso 1 1 calc GR . . . .
H33B H 0.721856 0.558298 0.109121 0.061 Uiso 1 1 calc GR . . . .
H33C H 0.757006 0.494974 0.124193 0.061 Uiso 1 1 calc GR . . . .
C34 C 0.98125(14) 0.48571(7) 0.24511(11) 0.0335(4) Uani 1 1 d . . . . .
C35 C 1.04973(15) 0.53085(8) 0.25817(13) 0.0447(5) Uani 1 1 d . . . . .
H35 H 1.054440 0.553971 0.304505 0.054 Uiso 1 1 calc R . . . .
C36 C 1.11106(17) 0.54161(10) 0.20258(16) 0.0599(6) Uani 1 1 d . . . . .
H36 H 1.157790 0.572453 0.210724 0.072 Uiso 1 1 calc R . . . .
C37 C 1.10467(19) 0.50795(10) 0.13573(16) 0.0631(7) Uani 1 1 d . . . . .
H37 H 1.147212 0.515650 0.098148 0.076 Uiso 1 1 calc R . . . .
C38 C 1.03736(18) 0.46332(9) 0.12290(14) 0.0545(6) Uani 1 1 d . . . . .
H38 H 1.033389 0.440251 0.076593 0.065 Uiso 1 1 calc R . . . .
C39 C 0.97525(16) 0.45196(8) 0.17752(12) 0.0410(4) Uani 1 1 d . . . . .
H39 H 0.928577 0.421099 0.168739 0.049 Uiso 1 1 calc R . . . .
C40 C 1.01371(14) 0.40483(7) 0.40496(11) 0.0353(4) Uani 1 1 d . . . . .
C41 C 1.04332(18) 0.41894(10) 0.49582(12) 0.0575(6) Uani 1 1 d . . . . .
H41A H 1.069227 0.457119 0.503056 0.086 Uiso 1 1 calc GR . . . .
H41B H 1.099085 0.393718 0.524214 0.086 Uiso 1 1 calc GR . . . .
H41C H 0.980659 0.415029 0.518553 0.086 Uiso 1 1 calc GR . . . .
C42 C 1.11135(16) 0.41211(10) 0.37018(14) 0.0544(6) Uani 1 1 d . . . . .
H42A H 1.093986 0.401524 0.312383 0.082 Uiso 1 1 calc GR . . . .
H42B H 1.168923 0.388600 0.400383 0.082 Uiso 1 1 calc GR . . . .
H42C H 1.133932 0.450898 0.375411 0.082 Uiso 1 1 calc GR . . . .
C43 C 0.97528(17) 0.34480(8) 0.39288(12) 0.0457(5) Uani 1 1 d . . . . .
H43A H 0.917908 0.338907 0.420918 0.069 Uiso 1 1 calc GR . . . .
H43B H 1.034314 0.319767 0.415591 0.069 Uiso 1 1 calc GR . . . .
H43C H 0.949043 0.337324 0.334410 0.069 Uiso 1 1 calc GR . . . .
C44 C 0.70196(13) 0.48131(7) 0.48279(9) 0.0278(4) Uani 1 1 d . . . . .
C45 C 0.64387(13) 0.51479(7) 0.52558(10) 0.0298(4) Uani 1 1 d . . . . .
C46 C 0.60542(14) 0.56751(7) 0.49722(11) 0.0344(4) Uani 1 1 d . . . . .
H46 H 0.618983 0.581645 0.448004 0.041 Uiso 1 1 calc R . . . .
C47 C 0.54866(15) 0.59842(8) 0.54024(12) 0.0404(4) Uani 1 1 d . . . . .
H47 H 0.522071 0.633690 0.520480 0.049 Uiso 1 1 calc R . . . .
C48 C 0.52987(16) 0.57805(8) 0.61327(12) 0.0434(5) Uani 1 1 d . . . . .
H48 H 0.491579 0.599881 0.643515 0.052 Uiso 1 1 calc R . . . .
C49 C 0.56619(15) 0.52689(8) 0.64153(11) 0.0404(4) Uani 1 1 d . . . . .
H49 H 0.552450 0.513848 0.691270 0.049 Uiso 1 1 calc R . . . .
C50 C 0.62348(14) 0.49299(7) 0.59885(10) 0.0318(4) Uani 1 1 d . . . . .
C51 C 0.72058(14) 0.40633(7) 0.58070(9) 0.0301(4) Uani 1 1 d . . . . .
C52 C 0.73953(13) 0.43067(7) 0.50846(9) 0.0285(4) Uani 1 1 d . . . . .
C53 C 0.75671(15) 0.35298(7) 0.60638(10) 0.0363(4) Uani 1 1 d . . . . .
H53 H 0.797135 0.332685 0.575990 0.044 Uiso 1 1 calc R . . . .
C54 C 0.73422(17) 0.32978(8) 0.67506(11) 0.0435(5) Uani 1 1 d . . . . .
H54 H 0.760021 0.293976 0.692674 0.052 Uiso 1 1 calc R . . . .
C55 C 0.67313(17) 0.35940(9) 0.71854(11) 0.0455(5) Uani 1 1 d . . . . .
H55 H 0.656352 0.343188 0.765357 0.055 Uiso 1 1 calc R . . . .
C56 C 0.63693(16) 0.41155(8) 0.69477(11) 0.0409(4) Uani 1 1 d . . . . .
H56 H 0.595238 0.430679 0.725409 0.049 Uiso 1 1 calc R . . . .
C57 C 0.66019(14) 0.43751(7) 0.62570(10) 0.0319(4) Uani 1 1 d . . . . .
B1 B 0.61934(15) 0.31484(8) 0.18765(11) 0.0251(4) 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 O1 1.6929(11) . ?
Si1 O2 1.7354(11) . ?
Si1 N3 1.9060(14) . ?
Si1 N4 1.8097(15) . ?
Si1 C1 1.8446(17) . ?
O1 C44 1.3805(19) . ?
O2 C52 1.3680(19) . ?
N1 C3 1.399(2) . ?
N1 C5 1.438(2) . ?
N1 B1 1.429(2) . ?
N2 C4 1.400(2) . ?
N2 C17 1.440(2) . ?
N2 B1 1.420(2) . ?
N3 C29 1.315(2) . ?
N3 C30 1.483(2) . ?
N4 C29 1.358(2) . ?
N4 C40 1.492(2) . ?
C1 C2 1.212(2) . ?
C2 B1 1.527(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.337(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(2) . ?
C5 C10 1.401(2) . ?
C6 C7 1.395(3) . ?
C6 C11 1.518(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(2) . ?
C10 C14 1.519(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.520(3) . ?
C11 C13 1.531(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.523(3) . ?
C14 C16 1.527(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.399(3) . ?
C17 C22 1.399(2) . ?
C18 C19 1.392(3) . ?
C18 C23 1.520(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(2) . ?
C22 C26 1.511(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.523(3) . ?
C23 C25 1.525(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.527(3) . ?
C26 C28 1.527(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.484(2) . ?
C30 C31 1.530(3) . ?
C30 C32 1.530(2) . ?
C30 C33 1.529(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.391(2) . ?
C34 C39 1.388(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.372(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.526(2) . ?
C40 C42 1.524(3) . ?
C40 C43 1.532(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.412(2) . ?
C44 C52 1.350(2) . ?
C45 C46 1.410(2) . ?
C45 C50 1.422(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.369(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.398(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.368(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.410(2) . ?
C50 C57 1.459(2) . ?
C51 C52 1.423(2) . ?
C51 C53 1.405(2) . ?
C51 C57 1.426(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.376(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.395(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.372(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.415(2) . ?

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
O1 Si1 O2 91.21(5) . . ?
O1 Si1 N3 90.53(6) . . ?
O1 Si1 N4 127.67(6) . . ?
O1 Si1 C1 121.12(7) . . ?
O2 Si1 N3 166.72(6) . . ?
O2 Si1 N4 98.71(6) . . ?
O2 Si1 C1 97.99(6) . . ?
N4 Si1 N3 70.00(6) . . ?
N4 Si1 C1 108.19(7) . . ?
C1 Si1 N3 92.37(6) . . ?
C44 O1 Si1 111.24(10) . . ?
C52 O2 Si1 109.98(10) . . ?
C3 N1 C5 120.97(13) . . ?
C3 N1 B1 107.74(14) . . ?
B1 N1 C5 129.27(14) . . ?
C4 N2 C17 121.28(14) . . ?
C4 N2 B1 108.29(13) . . ?
B1 N2 C17 130.43(13) . . ?
C29 N3 Si1 90.35(10) . . ?
C29 N3 C30 131.18(14) . . ?
C30 N3 Si1 138.43(11) . . ?
C29 N4 Si1 93.20(10) . . ?
C29 N4 C40 131.68(15) . . ?
C40 N4 Si1 133.68(12) . . ?
C2 C1 Si1 173.53(15) . . ?
C1 C2 B1 175.10(17) . . ?
N1 C3 H3 125.2 . . ?
C4 C3 N1 109.64(14) . . ?
C4 C3 H3 125.2 . . ?
N2 C4 H4 125.5 . . ?
C3 C4 N2 109.04(15) . . ?
C3 C4 H4 125.5 . . ?
C6 C5 N1 117.92(15) . . ?
C6 C5 C10 122.17(15) . . ?
C10 C5 N1 119.90(15) . . ?
C5 C6 C11 122.16(16) . . ?
C7 C6 C5 117.89(17) . . ?
C7 C6 C11 119.94(17) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.92(18) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.44(17) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.16(18) . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C14 121.68(15) . . ?
C9 C10 C5 117.40(16) . . ?
C9 C10 C14 120.89(17) . . ?
C6 C11 H11 107.4 . . ?
C6 C11 C12 112.01(17) . . ?
C6 C11 C13 111.14(16) . . ?
C12 C11 H11 107.4 . . ?
C12 C11 C13 111.11(17) . . ?
C13 C11 H11 107.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.8 . . ?
C10 C14 C15 113.51(16) . . ?
C10 C14 C16 110.41(17) . . ?
C15 C14 H14 107.8 . . ?
C15 C14 C16 109.36(17) . . ?
C16 C14 H14 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 118.89(15) . . ?
C18 C17 C22 122.27(16) . . ?
C22 C17 N2 118.83(16) . . ?
C17 C18 C23 121.52(16) . . ?
C19 C18 C17 117.60(18) . . ?
C19 C18 C23 120.84(18) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.06(19) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.30(18) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.37(19) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C26 121.95(16) . . ?
C21 C22 C17 117.38(18) . . ?
C21 C22 C26 120.66(17) . . ?
C18 C23 H23 107.6 . . ?
C18 C23 C24 110.61(16) . . ?
C18 C23 C25 112.92(18) . . ?
C24 C23 H23 107.6 . . ?
C24 C23 C25 110.23(19) . . ?
C25 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.7 . . ?
C22 C26 C27 111.14(18) . . ?
C22 C26 C28 111.62(18) . . ?
C27 C26 H26 107.7 . . ?
C27 C26 C28 110.82(17) . . ?
C28 C26 H26 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 N4 105.85(14) . . ?
N3 C29 C34 125.51(15) . . ?
N4 C29 C34 128.45(15) . . ?
N3 C30 C31 106.41(14) . . ?
N3 C30 C32 107.96(14) . . ?
N3 C30 C33 113.62(14) . . ?
C31 C30 C32 109.98(16) . . ?
C33 C30 C31 108.33(15) . . ?
C33 C30 C32 110.44(15) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C29 121.30(17) . . ?
C39 C34 C29 118.44(16) . . ?
C39 C34 C35 120.12(18) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.1(2) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.5(2) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(2) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.9(2) . . ?
C39 C38 H38 120.1 . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 119.92(19) . . ?
C38 C39 H39 120.0 . . ?
N4 C40 C41 107.57(14) . . ?
N4 C40 C42 113.48(15) . . ?
N4 C40 C43 107.51(14) . . ?
C41 C40 C43 110.01(17) . . ?
C42 C40 C41 108.85(17) . . ?
C42 C40 C43 109.37(16) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O1 C44 C45 123.29(15) . . ?
C52 C44 O1 113.22(14) . . ?
C52 C44 C45 123.48(15) . . ?
C44 C45 C50 117.36(15) . . ?
C46 C45 C44 122.24(16) . . ?
C46 C45 C50 120.39(15) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.35(17) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 119.94(18) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.50(17) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.1 . . ?
C48 C49 C50 121.83(18) . . ?
C50 C49 H49 119.1 . . ?
C45 C50 C57 119.75(15) . . ?
C49 C50 C45 116.97(16) . . ?
C49 C50 C57 123.27(16) . . ?
C52 C51 C57 117.49(15) . . ?
C53 C51 C52 122.05(15) . . ?
C53 C51 C57 120.44(15) . . ?
O2 C52 C51 124.23(14) . . ?
C44 C52 O2 113.94(14) . . ?
C44 C52 C51 121.79(15) . . ?
C51 C53 H53 119.6 . . ?
C54 C53 C51 120.76(17) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.32(18) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 121.05(18) . . ?
C56 C55 H55 119.5 . . ?
C55 C56 H56 119.2 . . ?
C55 C56 C57 121.56(18) . . ?
C57 C56 H56 119.2 . . ?
C51 C57 C50 120.07(15) . . ?
C56 C57 C50 123.08(16) . . ?
C56 C57 C51 116.84(16) . . ?
N1 B1 C2 128.11(15) . . ?
N2 B1 N1 105.27(14) . . ?
N2 B1 C2 126.59(14) . . ?

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 O1 C44 C45 -174.83(13) . . . . ?
Si1 O1 C44 C52 4.08(17) . . . . ?
Si1 O2 C52 C44 -4.75(18) . . . . ?
Si1 O2 C52 C51 172.92(13) . . . . ?
Si1 N3 C29 N4 -6.62(12) . . . . ?
Si1 N3 C29 C34 168.68(15) . . . . ?
Si1 N3 C30 C31 -19.9(2) . . . . ?
Si1 N3 C30 C32 98.16(19) . . . . ?
Si1 N3 C30 C33 -138.98(15) . . . . ?
Si1 N4 C29 N3 6.98(13) . . . . ?
Si1 N4 C29 C34 -168.13(15) . . . . ?
Si1 N4 C40 C41 -68.9(2) . . . . ?
Si1 N4 C40 C42 170.67(14) . . . . ?
Si1 N4 C40 C43 49.6(2) . . . . ?
O1 Si1 O2 C52 5.91(11) . . . . ?
O1 Si1 N4 C29 -79.34(11) . . . . ?
O1 Si1 N4 C40 113.66(15) . . . . ?
O1 C44 C45 C46 -1.1(3) . . . . ?
O1 C44 C45 C50 177.93(14) . . . . ?
O1 C44 C52 O2 0.5(2) . . . . ?
O1 C44 C52 C51 -177.20(14) . . . . ?
O2 Si1 O1 C44 -5.66(11) . . . . ?
O2 Si1 N4 C29 -177.70(9) . . . . ?
O2 Si1 N4 C40 15.30(16) . . . . ?
N1 C3 C4 N2 1.0(2) . . . . ?
N1 C5 C6 C7 -179.19(15) . . . . ?
N1 C5 C6 C11 0.5(2) . . . . ?
N1 C5 C10 C9 179.66(14) . . . . ?
N1 C5 C10 C14 1.5(2) . . . . ?
N2 C17 C18 C19 177.59(15) . . . . ?
N2 C17 C18 C23 -4.8(2) . . . . ?
N2 C17 C22 C21 -177.36(16) . . . . ?
N2 C17 C22 C26 3.8(3) . . . . ?
N3 Si1 O1 C44 -172.49(11) . . . . ?
N3 Si1 O2 C52 103.4(3) . . . . ?
N3 Si1 N4 C29 -4.93(9) . . . . ?
N3 Si1 N4 C40 -171.93(16) . . . . ?
N3 C29 C34 C35 91.3(2) . . . . ?
N3 C29 C34 C39 -84.5(2) . . . . ?
N4 Si1 O1 C44 -107.65(11) . . . . ?
N4 Si1 O2 C52 134.34(11) . . . . ?
N4 C29 C34 C35 -94.5(2) . . . . ?
N4 C29 C34 C39 89.7(2) . . . . ?
C1 Si1 O1 C44 94.43(12) . . . . ?
C1 Si1 O2 C52 -115.76(11) . . . . ?
C1 Si1 N4 C29 80.87(11) . . . . ?
C1 Si1 N4 C40 -86.14(16) . . . . ?
C3 N1 C5 C6 77.9(2) . . . . ?
C3 N1 C5 C10 -101.32(19) . . . . ?
C3 N1 B1 N2 -0.43(18) . . . . ?
C3 N1 B1 C2 177.50(17) . . . . ?
C4 N2 C17 C18 -83.3(2) . . . . ?
C4 N2 C17 C22 95.6(2) . . . . ?
C4 N2 B1 N1 1.02(18) . . . . ?
C4 N2 B1 C2 -176.95(16) . . . . ?
C5 N1 C3 C4 -165.64(16) . . . . ?
C5 N1 B1 N2 163.24(16) . . . . ?
C5 N1 B1 C2 -18.8(3) . . . . ?
C5 C6 C7 C8 -0.3(3) . . . . ?
C5 C6 C11 C12 125.18(19) . . . . ?
C5 C6 C11 C13 -109.9(2) . . . . ?
C5 C10 C14 C15 -153.43(17) . . . . ?
C5 C10 C14 C16 83.4(2) . . . . ?
C6 C5 C10 C9 0.5(2) . . . . ?
C6 C5 C10 C14 -177.70(16) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C7 C6 C11 C12 -55.1(2) . . . . ?
C7 C6 C11 C13 69.8(2) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C9 C10 C5 -0.7(3) . . . . ?
C8 C9 C10 C14 177.48(17) . . . . ?
C9 C10 C14 C15 28.5(2) . . . . ?
C9 C10 C14 C16 -94.7(2) . . . . ?
C10 C5 C6 C7 0.0(3) . . . . ?
C10 C5 C6 C11 179.70(16) . . . . ?
C11 C6 C7 C8 -179.98(18) . . . . ?
C17 N2 C4 C3 178.02(16) . . . . ?
C17 N2 B1 N1 -178.19(16) . . . . ?
C17 N2 B1 C2 3.8(3) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C17 C18 C23 C24 -92.5(2) . . . . ?
C17 C18 C23 C25 143.39(19) . . . . ?
C17 C22 C26 C27 110.6(2) . . . . ?
C17 C22 C26 C28 -125.12(19) . . . . ?
C18 C17 C22 C21 1.6(3) . . . . ?
C18 C17 C22 C26 -177.29(17) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C19 C18 C23 C24 85.0(2) . . . . ?
C19 C18 C23 C25 -39.1(3) . . . . ?
C19 C20 C21 C22 -1.2(3) . . . . ?
C20 C21 C22 C17 -0.3(3) . . . . ?
C20 C21 C22 C26 178.59(19) . . . . ?
C21 C22 C26 C27 -68.2(2) . . . . ?
C21 C22 C26 C28 56.1(2) . . . . ?
C22 C17 C18 C19 -1.3(3) . . . . ?
C22 C17 C18 C23 176.27(17) . . . . ?
C23 C18 C19 C20 -177.81(18) . . . . ?
C29 N3 C30 C31 163.12(17) . . . . ?
C29 N3 C30 C32 -78.9(2) . . . . ?
C29 N3 C30 C33 44.0(2) . . . . ?
C29 N4 C40 C41 128.64(19) . . . . ?
C29 N4 C40 C42 8.2(3) . . . . ?
C29 N4 C40 C43 -112.92(19) . . . . ?
C29 C34 C35 C36 -175.34(18) . . . . ?
C29 C34 C39 C38 175.65(18) . . . . ?
C30 N3 C29 N4 171.40(15) . . . . ?
C30 N3 C29 C34 -13.3(3) . . . . ?
C34 C35 C36 C37 -0.4(3) . . . . ?
C35 C34 C39 C38 -0.2(3) . . . . ?
C35 C36 C37 C38 0.2(4) . . . . ?
C36 C37 C38 C39 0.0(3) . . . . ?
C37 C38 C39 C34 0.0(3) . . . . ?
C39 C34 C35 C36 0.3(3) . . . . ?
C40 N4 C29 N3 174.41(15) . . . . ?
C40 N4 C29 C34 -0.7(3) . . . . ?
C44 C45 C46 C47 179.44(17) . . . . ?
C44 C45 C50 C49 179.49(16) . . . . ?
C44 C45 C50 C57 -1.4(2) . . . . ?
C45 C44 C52 O2 179.44(15) . . . . ?
C45 C44 C52 C51 1.7(3) . . . . ?
C45 C46 C47 C48 0.9(3) . . . . ?
C45 C50 C57 C51 2.9(2) . . . . ?
C45 C50 C57 C56 -175.65(16) . . . . ?
C46 C45 C50 C49 -1.5(2) . . . . ?
C46 C45 C50 C57 177.60(16) . . . . ?
C46 C47 C48 C49 -1.2(3) . . . . ?
C47 C48 C49 C50 0.1(3) . . . . ?
C48 C49 C50 C45 1.2(3) . . . . ?
C48 C49 C50 C57 -177.82(17) . . . . ?
C49 C50 C57 C51 -178.05(16) . . . . ?
C49 C50 C57 C56 3.4(3) . . . . ?
C50 C45 C46 C47 0.4(3) . . . . ?
C51 C53 C54 C55 1.2(3) . . . . ?
C52 C44 C45 C46 -179.88(16) . . . . ?
C52 C44 C45 C50 -0.9(3) . . . . ?
C52 C51 C53 C54 -177.86(17) . . . . ?
C52 C51 C57 C50 -2.1(2) . . . . ?
C52 C51 C57 C56 176.55(15) . . . . ?
C53 C51 C52 O2 0.5(3) . . . . ?
C53 C51 C52 C44 178.04(17) . . . . ?
C53 C51 C57 C50 179.67(16) . . . . ?
C53 C51 C57 C56 -1.7(2) . . . . ?
C53 C54 C55 C56 -1.2(3) . . . . ?
C54 C55 C56 C57 -0.3(3) . . . . ?
C55 C56 C57 C50 -179.71(17) . . . . ?
C55 C56 C57 C51 1.7(3) . . . . ?
C57 C51 C52 O2 -177.64(15) . . . . ?
C57 C51 C52 C44 -0.1(2) . . . . ?
C57 C51 C53 C54 0.3(3) . . . . ?
B1 N1 C3 C4 -0.3(2) . . . . ?
B1 N1 C5 C6 -83.9(2) . . . . ?
B1 N1 C5 C10 96.9(2) . . . . ?
B1 N2 C4 C3 -1.3(2) . . . . ?
B1 N2 C17 C18 95.8(2) . . . . ?
B1 N2 C17 C22 -85.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_220728_fj0726_t_0m
_database_code_depnum_ccdc_archive 'CCDC 2334111'
loop_
_audit_author_name
_audit_author_address
'Di Wu wudi'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_audit_creation_date             2024-04-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H75 B N4 O2 Si'
_chemical_formula_sum            'C69 H75 B N4 O2 Si'
_chemical_formula_weight         1031.23
_chemical_absolute_configuration ad
_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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.7650(3)
_cell_length_b                   23.8074(5)
_cell_length_c                   23.7692(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.7210(10)
_cell_angle_gamma                90
_cell_volume                     6597.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1025 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.8942.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37753
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.111
_diffrn_reflns_theta_min         2.222
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.969
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                11784
_reflns_number_total             14300
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 4663 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.17(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         14300
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1158
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C46(H46), C47(H47), C48(H48),
  C49(H49), C53(H53), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60),
 C61(H61), C62(H62), C66(H66), C67(H67), C68(H68), C69(H69)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_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 0.44212(6) 0.64268(3) 0.53299(3) 0.03414(16) Uani 1 1 d . . . . .
O1 O 0.48064(17) 0.70845(8) 0.55646(8) 0.0423(5) Uani 1 1 d . . . . .
O2 O 0.30550(16) 0.65520(7) 0.54247(7) 0.0364(4) Uani 1 1 d . . . . .
N1 N 0.67375(18) 0.62467(9) 0.34837(8) 0.0337(5) Uani 1 1 d . . . . .
N2 N 0.55413(19) 0.69568(9) 0.31652(9) 0.0345(5) Uani 1 1 d . . . . .
N3 N 0.55179(19) 0.60230(9) 0.57728(9) 0.0370(5) Uani 1 1 d . . . . .
N4 N 0.40500(18) 0.56261(9) 0.53059(9) 0.0336(5) Uani 1 1 d . . . . .
C1 C 0.5261(2) 0.65242(10) 0.41747(11) 0.0353(6) Uani 1 1 d . . . . .
C2 C 0.4866(2) 0.64730(10) 0.46154(11) 0.0370(6) Uani 1 1 d . . . . .
C3 C 0.6999(2) 0.64261(11) 0.29552(10) 0.0362(6) Uani 1 1 d . . . . .
H3 H 0.758128 0.627280 0.276057 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6296(2) 0.68482(11) 0.27677(11) 0.0377(6) Uani 1 1 d . . . . .
H4 H 0.630646 0.704374 0.242005 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7468(2) 0.58571(11) 0.38246(11) 0.0379(6) Uani 1 1 d . . . . .
C6 C 0.8498(3) 0.60572(13) 0.41235(13) 0.0472(7) Uani 1 1 d . . . . .
C7 C 0.9192(3) 0.56750(17) 0.44523(17) 0.0682(10) Uani 1 1 d . . . . .
H7 H 0.989456 0.579842 0.465984 0.082 Uiso 1 1 calc R U . . .
C8 C 0.8878(3) 0.51257(18) 0.4480(2) 0.0815(13) Uani 1 1 d . . . . .
H8 H 0.936320 0.487311 0.471074 0.098 Uiso 1 1 calc R U . . .
C9 C 0.7866(3) 0.49282(15) 0.41800(18) 0.0665(10) Uani 1 1 d . . . . .
H9 H 0.766876 0.454266 0.420189 0.080 Uiso 1 1 calc R U . . .
C10 C 0.7139(3) 0.52938(12) 0.38462(12) 0.0444(7) Uani 1 1 d . . . . .
C11 C 0.8849(3) 0.66697(14) 0.41023(14) 0.0525(8) Uani 1 1 d . . . . .
H11 H 0.838355 0.684156 0.376271 0.063 Uiso 1 1 calc R U . . .
C12 C 0.8568(4) 0.69881(18) 0.46240(19) 0.0765(11) Uani 1 1 d . . . . .
H12A H 0.774496 0.695863 0.464718 0.115 Uiso 1 1 calc R U . . .
H12B H 0.877750 0.738431 0.459320 0.115 Uiso 1 1 calc R U . . .
H12C H 0.900198 0.682587 0.496635 0.115 Uiso 1 1 calc R U . . .
C13 C 1.0106(3) 0.67386(18) 0.40284(19) 0.0702(10) Uani 1 1 d . . . . .
H13A H 1.058882 0.661291 0.437364 0.105 Uiso 1 1 calc R U . . .
H13B H 1.026461 0.713489 0.395878 0.105 Uiso 1 1 calc R U . . .
H13C H 1.027439 0.651251 0.370511 0.105 Uiso 1 1 calc R U . . .
C14 C 0.6032(3) 0.50792(12) 0.35186(13) 0.0492(7) Uani 1 1 d . . . . .
H14 H 0.564003 0.540436 0.330839 0.059 Uiso 1 1 calc R U . . .
C15 C 0.5239(3) 0.48575(15) 0.39239(16) 0.0635(9) Uani 1 1 d . . . . .
H15A H 0.559182 0.453022 0.412782 0.095 Uiso 1 1 calc R U . . .
H15B H 0.450375 0.474801 0.370774 0.095 Uiso 1 1 calc R U . . .
H15C H 0.511035 0.515158 0.419684 0.095 Uiso 1 1 calc R U . . .
C16 C 0.6229(4) 0.46364(18) 0.30865(18) 0.0789(12) Uani 1 1 d . . . . .
H16A H 0.665878 0.480034 0.280094 0.118 Uiso 1 1 calc R U . . .
H16B H 0.548854 0.449721 0.290109 0.118 Uiso 1 1 calc R U . . .
H16C H 0.666824 0.432464 0.327724 0.118 Uiso 1 1 calc R U . . .
C17 C 0.4763(3) 0.74210(12) 0.30760(12) 0.0424(6) Uani 1 1 d . . . . .
C18 C 0.5156(4) 0.79560(13) 0.32537(15) 0.0590(9) Uani 1 1 d . . . . .
C19 C 0.4430(5) 0.84095(16) 0.31225(19) 0.0802(14) Uani 1 1 d . . . . .
H19 H 0.467750 0.877610 0.324006 0.096 Uiso 1 1 calc R U . . .
C20 C 0.3348(5) 0.8334(2) 0.28217(19) 0.0890(17) Uani 1 1 d . . . . .
H20 H 0.286581 0.864964 0.272866 0.107 Uiso 1 1 calc R U . . .
C21 C 0.2966(4) 0.7807(2) 0.26569(16) 0.0768(13) Uani 1 1 d . . . . .
H21 H 0.221784 0.776189 0.245541 0.092 Uiso 1 1 calc R U . . .
C22 C 0.3661(3) 0.73337(15) 0.27809(12) 0.0514(8) Uani 1 1 d . . . . .
C23 C 0.6321(4) 0.80447(15) 0.35979(18) 0.0709(11) Uani 1 1 d . . . . .
H23 H 0.675110 0.768368 0.358612 0.085 Uiso 1 1 calc R U . . .
C24 C 0.6216(6) 0.8160(3) 0.4218(2) 0.117(2) Uani 1 1 d . . . . .
H24A H 0.578425 0.850862 0.424785 0.175 Uiso 1 1 calc R U . . .
H24B H 0.698384 0.819920 0.443282 0.175 Uiso 1 1 calc R U . . .
H24C H 0.581400 0.784799 0.437330 0.175 Uiso 1 1 calc R U . . .
C25 C 0.7036(6) 0.8500(3) 0.3352(3) 0.119(2) Uani 1 1 d . . . . .
H25A H 0.708079 0.841796 0.295123 0.178 Uiso 1 1 calc R U . . .
H25B H 0.781105 0.850507 0.356317 0.178 Uiso 1 1 calc R U . . .
H25C H 0.667394 0.886705 0.338369 0.178 Uiso 1 1 calc R U . . .
C26 C 0.3215(3) 0.67482(18) 0.26370(15) 0.0630(9) Uani 1 1 d . . . . .
H26 H 0.388805 0.648789 0.267689 0.076 Uiso 1 1 calc R U . . .
C27 C 0.2431(5) 0.6569(2) 0.3072(2) 0.1009(16) Uani 1 1 d . . . . .
H27A H 0.288491 0.653730 0.344833 0.151 Uiso 1 1 calc R U . . .
H27B H 0.208186 0.620503 0.296202 0.151 Uiso 1 1 calc R U . . .
H27C H 0.182782 0.685071 0.308488 0.151 Uiso 1 1 calc R U . . .
C28 C 0.2578(5) 0.6679(3) 0.20344(19) 0.1081(19) Uani 1 1 d . . . . .
H28A H 0.201299 0.698106 0.195559 0.162 Uiso 1 1 calc R U . . .
H28B H 0.218443 0.631508 0.200274 0.162 Uiso 1 1 calc R U . . .
H28C H 0.312801 0.669622 0.175990 0.162 Uiso 1 1 calc R U . . .
C29 C 0.4989(2) 0.55215(11) 0.56567(10) 0.0360(6) Uani 1 1 d . . . . .
C30 C 0.6764(3) 0.61081(15) 0.59929(13) 0.0513(8) Uani 1 1 d . . . . .
C31 C 0.7026(3) 0.67243(18) 0.60277(18) 0.0751(11) Uani 1 1 d . . . . .
H31A H 0.690323 0.688743 0.564577 0.113 Uiso 1 1 calc R U . . .
H31B H 0.782593 0.677988 0.619384 0.113 Uiso 1 1 calc R U . . .
H31C H 0.651824 0.690839 0.626609 0.113 Uiso 1 1 calc R U . . .
C32 C 0.7510(3) 0.58384(18) 0.55914(17) 0.0651(9) Uani 1 1 d . . . . .
H32A H 0.741385 0.542966 0.559691 0.098 Uiso 1 1 calc R U . . .
H32B H 0.831581 0.593322 0.571355 0.098 Uiso 1 1 calc R U . . .
H32C H 0.727984 0.597881 0.520531 0.098 Uiso 1 1 calc R U . . .
C33 C 0.7029(4) 0.5859(2) 0.65926(16) 0.0793(12) Uani 1 1 d . . . . .
H33A H 0.645656 0.599085 0.682619 0.119 Uiso 1 1 calc R U . . .
H33B H 0.779411 0.598022 0.676414 0.119 Uiso 1 1 calc R U . . .
H33C H 0.700566 0.544845 0.657009 0.119 Uiso 1 1 calc R U . . .
C34 C 0.5377(3) 0.49733(11) 0.59130(11) 0.0403(6) Uani 1 1 d . . . . .
C35 C 0.6050(3) 0.46060(14) 0.56478(12) 0.0495(7) Uani 1 1 d . . . . .
H35 H 0.624126 0.469300 0.528194 0.059 Uiso 1 1 calc R U . . .
C36 C 0.6445(3) 0.41098(15) 0.59163(15) 0.0658(10) Uani 1 1 d . . . . .
H36 H 0.691129 0.385956 0.573608 0.079 Uiso 1 1 calc R U . . .
C37 C 0.6156(4) 0.39842(14) 0.64440(16) 0.0699(11) Uani 1 1 d . . . . .
H37 H 0.643780 0.364958 0.663110 0.084 Uiso 1 1 calc R U . . .
C38 C 0.5466(4) 0.43375(15) 0.67017(15) 0.0648(10) Uani 1 1 d . . . . .
H38 H 0.524818 0.423953 0.705957 0.078 Uiso 1 1 calc R U . . .
C39 C 0.5083(3) 0.48398(13) 0.64418(12) 0.0507(7) Uani 1 1 d . . . . .
H39 H 0.462263 0.508934 0.662630 0.061 Uiso 1 1 calc R U . . .
C40 C 0.3027(2) 0.52729(11) 0.51293(12) 0.0413(6) Uani 1 1 d . . . . .
C41 C 0.2203(3) 0.53132(14) 0.55739(16) 0.0567(8) Uani 1 1 d . . . . .
H41A H 0.256433 0.514924 0.593200 0.085 Uiso 1 1 calc R U . . .
H41B H 0.149617 0.510772 0.544015 0.085 Uiso 1 1 calc R U . . .
H41C H 0.201987 0.570836 0.563432 0.085 Uiso 1 1 calc R U . . .
C42 C 0.2470(3) 0.55161(14) 0.45653(14) 0.0528(8) Uani 1 1 d . . . . .
H42A H 0.228235 0.591221 0.461662 0.079 Uiso 1 1 calc R U . . .
H42B H 0.176683 0.530723 0.443336 0.079 Uiso 1 1 calc R U . . .
H42C H 0.300316 0.548502 0.428345 0.079 Uiso 1 1 calc R U . . .
C43 C 0.3323(3) 0.46532(12) 0.50407(15) 0.0534(8) Uani 1 1 d . . . . .
H43A H 0.394549 0.462960 0.480596 0.080 Uiso 1 1 calc R U . . .
H43B H 0.264518 0.445801 0.484990 0.080 Uiso 1 1 calc R U . . .
H43C H 0.356721 0.447675 0.540964 0.080 Uiso 1 1 calc R U . . .
C44 C 0.4004(3) 0.73475(11) 0.58672(11) 0.0410(6) Uani 1 1 d . . . . .
C45 C 0.4155(3) 0.79833(12) 0.58796(14) 0.0502(7) Uani 1 1 d . . . . .
C46 C 0.4327(4) 0.83352(15) 0.54350(18) 0.0748(12) Uani 1 1 d . . . . .
H46 H 0.430399 0.819302 0.506021 0.090 Uiso 1 1 calc R U . . .
C47 C 0.4535(5) 0.88988(17) 0.5549(2) 0.1057(19) Uani 1 1 d . . . . .
H47 H 0.466742 0.914444 0.524957 0.127 Uiso 1 1 calc R U . . .
C48 C 0.4554(5) 0.91123(16) 0.6099(3) 0.0987(17) Uani 1 1 d . . . . .
H48 H 0.466540 0.950295 0.616634 0.118 Uiso 1 1 calc R U . . .
C49 C 0.4412(4) 0.87600(15) 0.6540(2) 0.0731(11) Uani 1 1 d . . . . .
H49 H 0.443592 0.890178 0.691481 0.088 Uiso 1 1 calc R U . . .
C50 C 0.4233(3) 0.81941(13) 0.64290(15) 0.0519(8) Uani 1 1 d . . . . .
C51 C 0.4231(2) 0.77152(12) 0.68222(12) 0.0446(7) Uani 1 1 d . . . . .
C52 C 0.4187(3) 0.72175(12) 0.65102(12) 0.0439(6) Uani 1 1 d . . . . .
C53 C 0.4309(3) 0.67080(13) 0.67878(13) 0.0536(8) Uani 1 1 d . . . . .
H53 H 0.429798 0.636715 0.657929 0.064 Uiso 1 1 calc R U . . .
C54 C 0.4449(3) 0.67015(17) 0.73806(13) 0.0622(9) Uani 1 1 d . . . . .
H54 H 0.453872 0.635376 0.757765 0.075 Uiso 1 1 calc R U . . .
C55 C 0.4457(3) 0.72001(18) 0.76836(14) 0.0653(10) Uani 1 1 d . . . . .
H55 H 0.452797 0.718939 0.808630 0.078 Uiso 1 1 calc R U . . .
C56 C 0.4363(3) 0.77084(16) 0.74092(14) 0.0581(9) Uani 1 1 d . . . . .
H56 H 0.438924 0.804919 0.761844 0.070 Uiso 1 1 calc R U . . .
C57 C 0.2803(3) 0.71196(11) 0.55658(11) 0.0392(6) Uani 1 1 d . . . . .
C58 C 0.2356(3) 0.74779(11) 0.50481(12) 0.0401(6) Uani 1 1 d . . . . .
C59 C 0.2785(3) 0.75373(12) 0.45361(12) 0.0463(7) Uani 1 1 d . . . . .
H59 H 0.342673 0.732393 0.445702 0.056 Uiso 1 1 calc R U . . .
C60 C 0.2254(3) 0.79152(13) 0.41427(14) 0.0559(8) Uani 1 1 d . . . . .
H60 H 0.254304 0.796339 0.379129 0.067 Uiso 1 1 calc R U . . .
C61 C 0.1319(3) 0.82215(13) 0.42506(15) 0.0592(9) Uani 1 1 d . . . . .
H61 H 0.098357 0.848482 0.397718 0.071 Uiso 1 1 calc R U . . .
C62 C 0.0858(3) 0.81522(13) 0.47528(15) 0.0550(8) Uani 1 1 d . . . . .
H62 H 0.020110 0.835843 0.482369 0.066 Uiso 1 1 calc R U . . .
C63 C 0.1384(3) 0.77727(11) 0.51504(13) 0.0445(7) Uani 1 1 d . . . . .
C64 C 0.1039(3) 0.75702(12) 0.56888(13) 0.0460(7) Uani 1 1 d . . . . .
C65 C 0.1816(3) 0.71627(12) 0.59155(12) 0.0431(6) Uani 1 1 d . . . . .
C66 C 0.1598(3) 0.68528(14) 0.63828(13) 0.0529(8) Uani 1 1 d . . . . .
H66 H 0.210834 0.656279 0.652900 0.063 Uiso 1 1 calc R U . . .
C67 C 0.0629(3) 0.69691(16) 0.66350(14) 0.0605(9) Uani 1 1 d . . . . .
H67 H 0.047474 0.675809 0.695538 0.073 Uiso 1 1 calc R U . . .
C68 C -0.0113(3) 0.73911(16) 0.64223(16) 0.0647(10) Uani 1 1 d . . . . .
H68 H -0.076401 0.747299 0.660519 0.078 Uiso 1 1 calc R U . . .
C69 C 0.0073(3) 0.76969(15) 0.59475(16) 0.0582(8) Uani 1 1 d . . . . .
H69 H -0.044213 0.798513 0.580181 0.070 Uiso 1 1 calc R U . . .
B1 B 0.5813(3) 0.65776(11) 0.36325(12) 0.0321(6) 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 O1 1.7030(19) . ?
Si1 O2 1.679(2) . ?
Si1 N3 1.825(2) . ?
Si1 N4 1.955(2) . ?
Si1 C2 1.846(3) . ?
O1 C44 1.408(3) . ?
O2 C57 1.433(3) . ?
N1 C3 1.399(3) . ?
N1 C5 1.438(3) . ?
N1 B1 1.425(4) . ?
N2 C4 1.405(3) . ?
N2 C17 1.432(3) . ?
N2 B1 1.434(3) . ?
N3 C29 1.357(3) . ?
N3 C30 1.503(4) . ?
N4 C29 1.315(3) . ?
N4 C40 1.482(3) . ?
C1 C2 1.208(4) . ?
C1 B1 1.525(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.339(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(4) . ?
C5 C10 1.399(4) . ?
C6 C7 1.391(4) . ?
C6 C11 1.518(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.363(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(4) . ?
C10 C14 1.513(5) . ?
C11 H11 1.0000 . ?
C11 C12 1.527(5) . ?
C11 C13 1.522(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.523(5) . ?
C14 C16 1.511(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.401(5) . ?
C17 C22 1.404(5) . ?
C18 C19 1.386(5) . ?
C18 C23 1.513(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(5) . ?
C22 C26 1.512(5) . ?
C23 H23 1.0000 . ?
C23 C24 1.521(7) . ?
C23 C25 1.536(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.536(6) . ?
C26 C28 1.534(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.486(4) . ?
C30 C31 1.499(5) . ?
C30 C32 1.522(5) . ?
C30 C33 1.536(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.386(4) . ?
C34 C39 1.385(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.369(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.530(4) . ?
C40 C42 1.525(4) . ?
C40 C43 1.537(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.524(4) . ?
C44 C52 1.546(4) . ?
C44 C57 1.590(4) . ?
C45 C46 1.385(5) . ?
C45 C50 1.391(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.399(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.370(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.384(5) . ?
C50 C51 1.474(5) . ?
C51 C52 1.395(4) . ?
C51 C56 1.383(4) . ?
C52 C53 1.379(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.397(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.372(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.531(4) . ?
C57 C65 1.520(4) . ?
C58 C59 1.386(4) . ?
C58 C63 1.391(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.384(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.372(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.386(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.391(4) . ?
C63 C64 1.475(4) . ?
C64 C65 1.391(4) . ?
C64 C69 1.396(4) . ?
C65 C66 1.386(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.385(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.382(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.385(5) . ?
C69 H69 0.9500 . ?

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
O1 Si1 N3 99.15(10) . . ?
O1 Si1 N4 162.70(9) . . ?
O1 Si1 C2 98.67(10) . . ?
O2 Si1 O1 90.59(10) . . ?
O2 Si1 N3 129.13(10) . . ?
O2 Si1 N4 87.87(9) . . ?
O2 Si1 C2 120.49(11) . . ?
N3 Si1 N4 68.96(9) . . ?
N3 Si1 C2 107.22(12) . . ?
C2 Si1 N4 96.95(10) . . ?
C44 O1 Si1 114.12(16) . . ?
C57 O2 Si1 115.48(16) . . ?
C3 N1 C5 121.1(2) . . ?
C3 N1 B1 108.7(2) . . ?
B1 N1 C5 129.4(2) . . ?
C4 N2 C17 119.4(2) . . ?
C4 N2 B1 108.0(2) . . ?
C17 N2 B1 132.2(2) . . ?
C29 N3 Si1 94.40(16) . . ?
C29 N3 C30 126.1(2) . . ?
C30 N3 Si1 135.28(19) . . ?
C29 N4 Si1 90.05(16) . . ?
C29 N4 C40 130.8(2) . . ?
C40 N4 Si1 137.01(17) . . ?
C2 C1 B1 177.3(3) . . ?
C1 C2 Si1 173.4(3) . . ?
N1 C3 H3 125.4 . . ?
C4 C3 N1 109.1(2) . . ?
C4 C3 H3 125.4 . . ?
N2 C4 H4 125.3 . . ?
C3 C4 N2 109.4(2) . . ?
C3 C4 H4 125.3 . . ?
C6 C5 N1 118.4(2) . . ?
C10 C5 N1 119.4(2) . . ?
C10 C5 C6 122.1(3) . . ?
C5 C6 C11 122.0(2) . . ?
C7 C6 C5 117.7(3) . . ?
C7 C6 C11 120.3(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C5 C10 C14 121.9(2) . . ?
C9 C10 C5 117.9(3) . . ?
C9 C10 C14 120.2(3) . . ?
C6 C11 H11 107.3 . . ?
C6 C11 C12 111.1(3) . . ?
C6 C11 C13 112.4(3) . . ?
C12 C11 H11 107.3 . . ?
C13 C11 H11 107.3 . . ?
C13 C11 C12 111.1(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.6 . . ?
C10 C14 C15 110.5(3) . . ?
C15 C14 H14 107.6 . . ?
C16 C14 C10 112.7(3) . . ?
C16 C14 H14 107.6 . . ?
C16 C14 C15 110.6(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 118.6(3) . . ?
C18 C17 C22 122.0(3) . . ?
C22 C17 N2 119.2(3) . . ?
C17 C18 C23 121.9(3) . . ?
C19 C18 C17 118.2(4) . . ?
C19 C18 C23 119.9(4) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.7(4) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.1(4) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C26 121.2(3) . . ?
C21 C22 C17 117.4(4) . . ?
C21 C22 C26 121.2(4) . . ?
C18 C23 H23 106.9 . . ?
C18 C23 C24 111.4(4) . . ?
C18 C23 C25 113.3(4) . . ?
C24 C23 H23 106.9 . . ?
C24 C23 C25 111.2(4) . . ?
C25 C23 H23 106.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.7 . . ?
C22 C26 C27 109.0(3) . . ?
C22 C26 C28 114.9(4) . . ?
C27 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
C28 C26 C27 109.7(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 Si1 50.55(13) . . ?
N3 C29 C34 125.6(2) . . ?
N4 C29 Si1 56.04(13) . . ?
N4 C29 N3 106.6(2) . . ?
N4 C29 C34 127.7(2) . . ?
C34 C29 Si1 174.93(19) . . ?
N3 C30 C32 110.0(3) . . ?
N3 C30 C33 109.7(3) . . ?
C31 C30 N3 109.5(3) . . ?
C31 C30 C32 108.4(3) . . ?
C31 C30 C33 108.1(3) . . ?
C32 C30 C33 110.9(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C29 122.0(3) . . ?
C39 C34 C29 118.2(3) . . ?
C39 C34 C35 119.7(3) . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.3(3) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 C38 119.6(3) . . ?
C34 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
N4 C40 C41 109.6(2) . . ?
N4 C40 C42 105.7(2) . . ?
N4 C40 C43 113.2(2) . . ?
C41 C40 C43 109.3(3) . . ?
C42 C40 C41 110.2(3) . . ?
C42 C40 C43 108.8(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O1 C44 C45 111.5(2) . . ?
O1 C44 C52 113.7(2) . . ?
O1 C44 C57 103.5(2) . . ?
C45 C44 C52 100.3(2) . . ?
C45 C44 C57 116.2(2) . . ?
C52 C44 C57 112.0(2) . . ?
C46 C45 C44 127.9(3) . . ?
C46 C45 C50 120.0(3) . . ?
C50 C45 C44 111.7(3) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 C45 118.5(4) . . ?
C47 C46 H46 120.7 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.0(4) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.3(4) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 120.6 . . ?
C48 C49 C50 118.8(4) . . ?
C50 C49 H49 120.6 . . ?
C45 C50 C51 108.1(3) . . ?
C49 C50 C45 121.3(3) . . ?
C49 C50 C51 130.2(3) . . ?
C52 C51 C50 108.8(3) . . ?
C56 C51 C50 129.7(3) . . ?
C56 C51 C52 121.2(3) . . ?
C51 C52 C44 110.2(2) . . ?
C53 C52 C44 129.9(3) . . ?
C53 C52 C51 119.9(3) . . ?
C52 C53 H53 120.6 . . ?
C52 C53 C54 118.9(3) . . ?
C54 C53 H53 120.6 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.9(3) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 H56 120.6 . . ?
C55 C56 C51 118.7(3) . . ?
C55 C56 H56 120.6 . . ?
O2 C57 C44 103.2(2) . . ?
O2 C57 C58 113.4(2) . . ?
O2 C57 C65 112.9(2) . . ?
C58 C57 C44 111.1(2) . . ?
C65 C57 C44 115.4(2) . . ?
C65 C57 C58 101.3(2) . . ?
C59 C58 C57 129.5(3) . . ?
C59 C58 C63 120.4(3) . . ?
C63 C58 C57 110.0(2) . . ?
C58 C59 H59 120.8 . . ?
C60 C59 C58 118.4(3) . . ?
C60 C59 H59 120.8 . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.3(3) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 H61 119.5 . . ?
C60 C61 C62 120.9(3) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 H62 120.9 . . ?
C61 C62 C63 118.2(3) . . ?
C63 C62 H62 120.9 . . ?
C58 C63 C62 120.7(3) . . ?
C58 C63 C64 108.4(3) . . ?
C62 C63 C64 130.8(3) . . ?
C65 C64 C63 108.7(3) . . ?
C65 C64 C69 120.8(3) . . ?
C69 C64 C63 130.3(3) . . ?
C64 C65 C57 110.2(2) . . ?
C66 C65 C57 129.8(3) . . ?
C66 C65 C64 119.9(3) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 C65 119.5(3) . . ?
C67 C66 H66 120.2 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.2(3) . . ?
C68 C67 H67 119.9 . . ?
C67 C68 H68 119.4 . . ?
C67 C68 C69 121.2(3) . . ?
C69 C68 H68 119.4 . . ?
C64 C69 H69 120.9 . . ?
C68 C69 C64 118.2(4) . . ?
C68 C69 H69 120.9 . . ?
N1 B1 N2 104.7(2) . . ?
N1 B1 C1 126.1(2) . . ?
N2 B1 C1 129.1(2) . . ?

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 O1 C44 C45 -159.42(19) . . . . ?
Si1 O1 C44 C52 88.0(2) . . . . ?
Si1 O1 C44 C57 -33.7(2) . . . . ?
Si1 O2 C57 C44 -26.7(2) . . . . ?
Si1 O2 C57 C58 93.6(2) . . . . ?
Si1 O2 C57 C65 -151.89(19) . . . . ?
Si1 N3 C29 N4 0.5(2) . . . . ?
Si1 N3 C29 C34 -175.9(2) . . . . ?
Si1 N3 C30 C31 25.7(4) . . . . ?
Si1 N3 C30 C32 -93.4(3) . . . . ?
Si1 N3 C30 C33 144.3(3) . . . . ?
Si1 N4 C29 N3 -0.5(2) . . . . ?
Si1 N4 C29 C34 175.8(2) . . . . ?
Si1 N4 C40 C41 -75.0(3) . . . . ?
Si1 N4 C40 C42 43.7(3) . . . . ?
Si1 N4 C40 C43 162.7(2) . . . . ?
O1 Si1 O2 C57 7.93(17) . . . . ?
O1 Si1 N3 C29 166.59(15) . . . . ?
O1 Si1 N3 C30 -36.9(3) . . . . ?
O1 C44 C45 C46 44.4(5) . . . . ?
O1 C44 C45 C50 -128.7(3) . . . . ?
O1 C44 C52 C51 128.2(3) . . . . ?
O1 C44 C52 C53 -51.5(4) . . . . ?
O1 C44 C57 O2 36.0(2) . . . . ?
O1 C44 C57 C58 -85.9(2) . . . . ?
O1 C44 C57 C65 159.5(2) . . . . ?
O2 Si1 O1 C44 17.35(18) . . . . ?
O2 Si1 N3 C29 68.27(19) . . . . ?
O2 Si1 N3 C30 -135.2(3) . . . . ?
O2 C57 C58 C59 -48.1(4) . . . . ?
O2 C57 C58 C63 132.4(2) . . . . ?
O2 C57 C65 C64 -132.0(2) . . . . ?
O2 C57 C65 C66 45.4(4) . . . . ?
N1 C3 C4 N2 -0.6(3) . . . . ?
N1 C5 C6 C7 179.8(3) . . . . ?
N1 C5 C6 C11 0.8(4) . . . . ?
N1 C5 C10 C9 180.0(3) . . . . ?
N1 C5 C10 C14 0.2(4) . . . . ?
N2 C17 C18 C19 174.6(3) . . . . ?
N2 C17 C18 C23 -7.6(4) . . . . ?
N2 C17 C22 C21 -174.2(3) . . . . ?
N2 C17 C22 C26 9.7(4) . . . . ?
N3 Si1 O1 C44 -112.52(18) . . . . ?
N3 Si1 O2 C57 110.26(18) . . . . ?
N3 C29 C34 C35 -95.4(3) . . . . ?
N3 C29 C34 C39 82.5(4) . . . . ?
N4 Si1 O1 C44 -67.4(4) . . . . ?
N4 Si1 O2 C57 170.69(17) . . . . ?
N4 Si1 N3 C29 -0.36(15) . . . . ?
N4 Si1 N3 C30 156.1(3) . . . . ?
N4 C29 C34 C35 89.0(4) . . . . ?
N4 C29 C34 C39 -93.2(4) . . . . ?
C2 Si1 O1 C44 138.34(18) . . . . ?
C2 Si1 O2 C57 -92.49(19) . . . . ?
C2 Si1 N3 C29 -91.31(17) . . . . ?
C2 Si1 N3 C30 65.2(3) . . . . ?
C3 N1 C5 C6 76.7(3) . . . . ?
C3 N1 C5 C10 -103.0(3) . . . . ?
C3 N1 B1 N2 0.3(3) . . . . ?
C3 N1 B1 C1 -179.8(2) . . . . ?
C4 N2 C17 C18 -84.2(3) . . . . ?
C4 N2 C17 C22 91.6(3) . . . . ?
C4 N2 B1 N1 -0.6(3) . . . . ?
C4 N2 B1 C1 179.4(3) . . . . ?
C5 N1 C3 C4 -170.4(2) . . . . ?
C5 N1 B1 N2 169.8(2) . . . . ?
C5 N1 B1 C1 -10.3(4) . . . . ?
C5 C6 C7 C8 0.1(6) . . . . ?
C5 C6 C11 C12 98.9(4) . . . . ?
C5 C6 C11 C13 -135.9(3) . . . . ?
C5 C10 C14 C15 -117.5(3) . . . . ?
C5 C10 C14 C16 118.3(3) . . . . ?
C6 C5 C10 C9 0.3(4) . . . . ?
C6 C5 C10 C14 -179.4(3) . . . . ?
C6 C7 C8 C9 0.6(7) . . . . ?
C7 C6 C11 C12 -80.1(4) . . . . ?
C7 C6 C11 C13 45.1(4) . . . . ?
C7 C8 C9 C10 -0.8(7) . . . . ?
C8 C9 C10 C5 0.4(5) . . . . ?
C8 C9 C10 C14 -179.9(4) . . . . ?
C9 C10 C14 C15 62.8(4) . . . . ?
C9 C10 C14 C16 -61.4(4) . . . . ?
C10 C5 C6 C7 -0.5(5) . . . . ?
C10 C5 C6 C11 -179.6(3) . . . . ?
C11 C6 C7 C8 179.1(4) . . . . ?
C17 N2 C4 C3 175.3(3) . . . . ?
C17 N2 B1 N1 -174.3(3) . . . . ?
C17 N2 B1 C1 5.8(5) . . . . ?
C17 C18 C19 C20 -0.2(5) . . . . ?
C17 C18 C23 C24 -104.5(4) . . . . ?
C17 C18 C23 C25 129.3(4) . . . . ?
C17 C22 C26 C27 99.5(4) . . . . ?
C17 C22 C26 C28 -136.9(4) . . . . ?
C18 C17 C22 C21 1.4(4) . . . . ?
C18 C17 C22 C26 -174.7(3) . . . . ?
C18 C19 C20 C21 1.2(6) . . . . ?
C19 C18 C23 C24 73.3(5) . . . . ?
C19 C18 C23 C25 -52.9(5) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
C20 C21 C22 C17 -0.4(5) . . . . ?
C20 C21 C22 C26 175.6(3) . . . . ?
C21 C22 C26 C27 -76.4(4) . . . . ?
C21 C22 C26 C28 47.1(5) . . . . ?
C22 C17 C18 C19 -1.1(4) . . . . ?
C22 C17 C18 C23 176.8(3) . . . . ?
C23 C18 C19 C20 -178.1(4) . . . . ?
C29 N3 C30 C31 176.2(3) . . . . ?
C29 N3 C30 C32 57.1(4) . . . . ?
C29 N3 C30 C33 -65.2(4) . . . . ?
C29 N4 C40 C41 82.9(4) . . . . ?
C29 N4 C40 C42 -158.4(3) . . . . ?
C29 N4 C40 C43 -39.4(4) . . . . ?
C29 C34 C35 C36 176.6(3) . . . . ?
C29 C34 C39 C38 -177.9(3) . . . . ?
C30 N3 C29 Si1 -159.7(3) . . . . ?
C30 N3 C29 N4 -159.2(2) . . . . ?
C30 N3 C29 C34 24.4(4) . . . . ?
C34 C35 C36 C37 0.5(5) . . . . ?
C35 C34 C39 C38 0.0(5) . . . . ?
C35 C36 C37 C38 1.3(6) . . . . ?
C36 C37 C38 C39 -2.4(6) . . . . ?
C37 C38 C39 C34 1.8(6) . . . . ?
C39 C34 C35 C36 -1.2(5) . . . . ?
C40 N4 C29 Si1 -165.1(3) . . . . ?
C40 N4 C29 N3 -165.6(2) . . . . ?
C40 N4 C29 C34 10.7(5) . . . . ?
C44 C45 C46 C47 -174.9(4) . . . . ?
C44 C45 C50 C49 177.8(3) . . . . ?
C44 C45 C50 C51 4.3(4) . . . . ?
C44 C52 C53 C54 -178.9(3) . . . . ?
C44 C57 C58 C59 67.6(4) . . . . ?
C44 C57 C58 C63 -111.9(3) . . . . ?
C44 C57 C65 C64 109.7(3) . . . . ?
C44 C57 C65 C66 -72.9(4) . . . . ?
C45 C44 C52 C51 9.0(3) . . . . ?
C45 C44 C52 C53 -170.7(3) . . . . ?
C45 C44 C57 O2 158.6(2) . . . . ?
C45 C44 C57 C58 36.8(3) . . . . ?
C45 C44 C57 C65 -77.8(3) . . . . ?
C45 C46 C47 C48 -1.0(8) . . . . ?
C45 C50 C51 C52 1.8(4) . . . . ?
C45 C50 C51 C56 175.6(3) . . . . ?
C46 C45 C50 C49 4.0(6) . . . . ?
C46 C45 C50 C51 -169.4(3) . . . . ?
C46 C47 C48 C49 2.7(8) . . . . ?
C47 C48 C49 C50 -1.0(7) . . . . ?
C48 C49 C50 C45 -2.3(6) . . . . ?
C48 C49 C50 C51 169.5(4) . . . . ?
C49 C50 C51 C52 -170.8(4) . . . . ?
C49 C50 C51 C56 2.9(6) . . . . ?
C50 C45 C46 C47 -2.3(6) . . . . ?
C50 C51 C52 C44 -7.1(3) . . . . ?
C50 C51 C52 C53 172.6(3) . . . . ?
C50 C51 C56 C55 -172.8(3) . . . . ?
C51 C52 C53 C54 1.4(5) . . . . ?
C52 C44 C45 C46 165.1(4) . . . . ?
C52 C44 C45 C50 -8.0(3) . . . . ?
C52 C44 C57 O2 -86.9(2) . . . . ?
C52 C44 C57 C58 151.3(2) . . . . ?
C52 C44 C57 C65 36.7(3) . . . . ?
C52 C51 C56 C55 0.2(5) . . . . ?
C52 C53 C54 C55 0.4(6) . . . . ?
C53 C54 C55 C56 -2.0(6) . . . . ?
C54 C55 C56 C51 1.6(5) . . . . ?
C56 C51 C52 C44 178.5(3) . . . . ?
C56 C51 C52 C53 -1.8(5) . . . . ?
C57 C44 C45 C46 -73.9(5) . . . . ?
C57 C44 C45 C50 113.0(3) . . . . ?
C57 C44 C52 C51 -114.9(3) . . . . ?
C57 C44 C52 C53 65.4(4) . . . . ?
C57 C58 C59 C60 -176.5(3) . . . . ?
C57 C58 C63 C62 176.4(3) . . . . ?
C57 C58 C63 C64 -8.1(3) . . . . ?
C57 C65 C66 C67 -180.0(3) . . . . ?
C58 C57 C65 C64 -10.4(3) . . . . ?
C58 C57 C65 C66 167.0(3) . . . . ?
C58 C59 C60 C61 -0.6(5) . . . . ?
C58 C63 C64 C65 1.2(3) . . . . ?
C58 C63 C64 C69 -173.7(3) . . . . ?
C59 C58 C63 C62 -3.1(4) . . . . ?
C59 C58 C63 C64 172.4(3) . . . . ?
C59 C60 C61 C62 -1.6(5) . . . . ?
C60 C61 C62 C63 1.4(5) . . . . ?
C61 C62 C63 C58 0.9(5) . . . . ?
C61 C62 C63 C64 -173.4(3) . . . . ?
C62 C63 C64 C65 176.1(3) . . . . ?
C62 C63 C64 C69 1.2(5) . . . . ?
C63 C58 C59 C60 3.0(4) . . . . ?
C63 C64 C65 C57 6.3(3) . . . . ?
C63 C64 C65 C66 -171.4(3) . . . . ?
C63 C64 C69 C68 171.9(3) . . . . ?
C64 C65 C66 C67 -2.8(4) . . . . ?
C65 C57 C58 C59 -169.4(3) . . . . ?
C65 C57 C58 C63 11.2(3) . . . . ?
C65 C64 C69 C68 -2.5(5) . . . . ?
C65 C66 C67 C68 0.0(5) . . . . ?
C66 C67 C68 C69 1.6(5) . . . . ?
C67 C68 C69 C64 -0.4(5) . . . . ?
C69 C64 C65 C57 -178.2(3) . . . . ?
C69 C64 C65 C66 4.1(4) . . . . ?
B1 N1 C3 C4 0.1(3) . . . . ?
B1 N1 C5 C6 -91.7(4) . . . . ?
B1 N1 C5 C10 88.7(3) . . . . ?
B1 N2 C4 C3 0.8(3) . . . . ?
B1 N2 C17 C18 88.9(4) . . . . ?
B1 N2 C17 C22 -95.4(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 352 electrons were 
found in a volume of 1108Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C7H8] per Asymmetric Unit 
which account for 200 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.378 0.021 0.221 277.3 87.5 '1 C7H8'
2 -0.378 -0.021 0.721 277.3 87.5 '1 C7H8'
3 0.122 0.479 0.721 277.3 87.5 '1 C7H8'
4 0.122 0.521 0.221 277.3 87.5 '1 C7H8'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_240410_fj0427_ge
_database_code_depnum_ccdc_archive 'CCDC 2334109'
loop_
_audit_author_name
_audit_author_address
'Di Wu wudi'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_audit_creation_date             2024-04-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H59 B Ge N4'
_chemical_formula_sum            'C43 H59 B Ge N4'
_chemical_formula_weight         715.34
_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 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.5187 0.6907 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 '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                   9.5039(4)
_cell_length_b                   14.0108(7)
_cell_length_c                   16.3294(8)
_cell_angle_alpha                90.542(2)
_cell_angle_beta                 90.684(2)
_cell_angle_gamma                106.025(2)
_cell_volume                     2089.55(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.645
_cell_measurement_theta_min      2.855
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1357 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.9092.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43204
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.734
_diffrn_reflns_theta_min         3.678
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7064
_reflns_number_total             9605
_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 V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9605
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.124
_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)+(0.0529P)²+0.8432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1326
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-C41 \\sim C40-C41A
 with sigma of 0.02
 C40-C42 \\sim C40-C42A
 with sigma of 0.02
 C40-C43 \\sim C40-C43A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C40 \\sim C41 \\sim C41A \\sim C42 \\sim C42A \\sim C43 \\sim C43A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=
 Sof(H42F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(1)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C41(H41A,H41B,H41C), C41A(H41D,H41E,H41F), C42(H42A,H42B,H42C), C42A(H42D,H42E,
 H42F), C43(H43A,H43B,H43C), C43A(H43D,H43E,H43F)
;
_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
Ge1 Ge 0.92280(3) 0.33690(2) 0.87507(2) 0.03541(11) Uani 1 1 d . . . . .
N1 N 0.55052(19) 0.10224(13) 0.64024(11) 0.0250(4) Uani 1 1 d . . . . .
C1 C 0.7571(2) 0.24496(15) 0.81668(13) 0.0279(5) Uani 1 1 d . . . . .
B1 B 0.5531(3) 0.10659(18) 0.72794(15) 0.0247(5) Uani 1 1 d . . . . .
N2 N 0.42771(19) 0.02809(13) 0.75141(11) 0.0247(4) Uani 1 1 d . . . . .
C2 C 0.6655(2) 0.17959(15) 0.78117(13) 0.0253(5) Uani 1 1 d . . . . .
N3 N 0.8448(2) 0.45558(13) 0.87503(12) 0.0322(4) Uani 1 1 d . . . . .
C3 C 0.4285(2) 0.02566(16) 0.61453(14) 0.0298(5) Uani 1 1 d . . . . .
H3 H 0.401069 0.007893 0.559132 0.036 Uiso 1 1 calc R U . . .
N4 N 0.9838(2) 0.42830(13) 0.77982(14) 0.0365(5) Uani 1 1 d . . . . .
C4 C 0.3568(2) -0.01849(17) 0.67991(13) 0.0298(5) Uani 1 1 d . . . . .
H4 H 0.271025 -0.072946 0.678244 0.036 Uiso 1 1 calc R U . . .
C5 C 0.6523(2) 0.15761(16) 0.58194(13) 0.0260(5) Uani 1 1 d . . . . .
C6 C 0.6164(3) 0.23508(17) 0.53937(14) 0.0319(5) Uani 1 1 d . . . . .
C7 C 0.7095(3) 0.28112(19) 0.47787(16) 0.0439(6) Uani 1 1 d . . . . .
H7 H 0.686774 0.332650 0.447596 0.053 Uiso 1 1 calc R U . . .
C8 C 0.8345(3) 0.2536(2) 0.45978(17) 0.0489(7) Uani 1 1 d . . . . .
H8 H 0.894961 0.284416 0.416187 0.059 Uiso 1 1 calc R U . . .
C9 C 0.8715(3) 0.18093(19) 0.50519(16) 0.0420(6) Uani 1 1 d . . . . .
H9 H 0.959597 0.164194 0.493578 0.050 Uiso 1 1 calc R U . . .
C10 C 0.7825(3) 0.13194(17) 0.56748(14) 0.0305(5) Uani 1 1 d . . . . .
C11 C 0.4880(3) 0.27247(19) 0.56499(16) 0.0390(6) Uani 1 1 d . . . . .
H11 H 0.414062 0.216110 0.590658 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5399(4) 0.3538(3) 0.6295(2) 0.0650(9) Uani 1 1 d . . . . .
H12A H 0.586052 0.328461 0.675295 0.097 Uiso 1 1 calc R U . . .
H12B H 0.455999 0.374706 0.649410 0.097 Uiso 1 1 calc R U . . .
H12C H 0.611019 0.410606 0.605481 0.097 Uiso 1 1 calc R U . . .
C13 C 0.4127(4) 0.3096(2) 0.4933(2) 0.0582(8) Uani 1 1 d . . . . .
H13A H 0.477419 0.371692 0.473023 0.087 Uiso 1 1 calc R U . . .
H13B H 0.321091 0.321201 0.511877 0.087 Uiso 1 1 calc R U . . .
H13C H 0.391461 0.259516 0.449182 0.087 Uiso 1 1 calc R U . . .
C14 C 0.8264(3) 0.05437(18) 0.61947(15) 0.0352(5) Uani 1 1 d . . . . .
H14 H 0.795491 0.062736 0.676801 0.042 Uiso 1 1 calc R U . . .
C15 C 0.9922(3) 0.0675(2) 0.62234(19) 0.0499(7) Uani 1 1 d . . . . .
H15A H 1.023620 0.047967 0.569318 0.075 Uiso 1 1 calc R U . . .
H15B H 1.015328 0.025626 0.665334 0.075 Uiso 1 1 calc R U . . .
H15C H 1.043419 0.137194 0.634200 0.075 Uiso 1 1 calc R U . . .
C16 C 0.7476(3) -0.05115(19) 0.59200(17) 0.0418(6) Uani 1 1 d . . . . .
H16A H 0.641595 -0.060298 0.592448 0.063 Uiso 1 1 calc R U . . .
H16B H 0.772878 -0.098335 0.629449 0.063 Uiso 1 1 calc R U . . .
H16C H 0.777593 -0.062782 0.536428 0.063 Uiso 1 1 calc R U . . .
C17 C 0.3862(2) -0.01329(15) 0.83045(13) 0.0236(4) Uani 1 1 d . . . . .
C18 C 0.4417(2) -0.09085(16) 0.85742(14) 0.0287(5) Uani 1 1 d . . . . .
C19 C 0.4009(3) -0.12969(17) 0.93425(15) 0.0359(5) Uani 1 1 d . . . . .
H19 H 0.438689 -0.181283 0.954164 0.043 Uiso 1 1 calc R U . . .
C20 C 0.3064(3) -0.09499(19) 0.98242(15) 0.0396(6) Uani 1 1 d . . . . .
H20 H 0.279627 -0.122694 1.034744 0.047 Uiso 1 1 calc R U . . .
C21 C 0.2514(3) -0.02001(18) 0.95409(15) 0.0354(5) Uani 1 1 d . . . . .
H21 H 0.185819 0.003078 0.987248 0.042 Uiso 1 1 calc R U . . .
C22 C 0.2897(2) 0.02274(15) 0.87803(14) 0.0270(5) Uani 1 1 d . . . . .
C23 C 0.5443(3) -0.13089(17) 0.80474(16) 0.0346(5) Uani 1 1 d . . . . .
H23 H 0.551860 -0.096306 0.751017 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6954(3) -0.1056(4) 0.8415(2) 0.0879(14) Uani 1 1 d . . . . .
H24A H 0.729497 -0.034041 0.852760 0.132 Uiso 1 1 calc R U . . .
H24B H 0.761812 -0.124572 0.803149 0.132 Uiso 1 1 calc R U . . .
H24C H 0.693776 -0.141763 0.892769 0.132 Uiso 1 1 calc R U . . .
C25 C 0.4842(4) -0.2406(3) 0.7869(3) 0.0938(15) Uani 1 1 d . . . . .
H25A H 0.477326 -0.277428 0.838075 0.141 Uiso 1 1 calc R U . . .
H25B H 0.549550 -0.262217 0.749422 0.141 Uiso 1 1 calc R U . . .
H25C H 0.386681 -0.253484 0.761475 0.141 Uiso 1 1 calc R U . . .
C26 C 0.2294(3) 0.10704(17) 0.84922(15) 0.0341(5) Uani 1 1 d . . . . .
H26 H 0.252159 0.117532 0.789805 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3065(4) 0.2028(2) 0.8952(2) 0.0679(10) Uani 1 1 d . . . . .
H27A H 0.286889 0.194254 0.953898 0.102 Uiso 1 1 calc R U . . .
H27B H 0.269882 0.257191 0.874946 0.102 Uiso 1 1 calc R U . . .
H27C H 0.412186 0.218419 0.886462 0.102 Uiso 1 1 calc R U . . .
C28 C 0.0637(3) 0.0828(2) 0.8579(2) 0.0557(8) Uani 1 1 d . . . . .
H28A H 0.017376 0.018727 0.831068 0.084 Uiso 1 1 calc R U . . .
H28B H 0.028313 0.134780 0.832052 0.084 Uiso 1 1 calc R U . . .
H28C H 0.039071 0.079166 0.916077 0.084 Uiso 1 1 calc R U . . .
C29 C 0.9202(2) 0.49444(16) 0.80983(15) 0.0296(5) Uani 1 1 d . . . . .
C30 C 0.7237(3) 0.48217(18) 0.91759(15) 0.0376(6) Uani 1 1 d . . . . .
C31 C 0.5888(3) 0.4564(2) 0.86130(19) 0.0525(7) Uani 1 1 d . . . . .
H31A H 0.606743 0.500331 0.813901 0.079 Uiso 1 1 calc R U . . .
H31B H 0.504461 0.465225 0.891292 0.079 Uiso 1 1 calc R U . . .
H31C H 0.568601 0.387260 0.842551 0.079 Uiso 1 1 calc R U . . .
C32 C 0.6962(5) 0.4174(3) 0.9934(2) 0.0737(11) Uani 1 1 d . . . . .
H32A H 0.675866 0.347438 0.976867 0.111 Uiso 1 1 calc R U . . .
H32B H 0.611925 0.427575 1.022673 0.111 Uiso 1 1 calc R U . . .
H32C H 0.782926 0.435549 1.029411 0.111 Uiso 1 1 calc R U . . .
C33 C 0.7613(3) 0.5917(2) 0.94404(18) 0.0481(7) Uani 1 1 d . . . . .
H33A H 0.856083 0.610117 0.973008 0.072 Uiso 1 1 calc R U . . .
H33B H 0.685390 0.601834 0.980473 0.072 Uiso 1 1 calc R U . . .
H33C H 0.766578 0.633144 0.895549 0.072 Uiso 1 1 calc R U . . .
C34 C 0.9371(2) 0.59696(15) 0.77951(14) 0.0280(5) Uani 1 1 d . . . . .
C35 C 1.0394(3) 0.67547(17) 0.81739(16) 0.0359(6) Uani 1 1 d . . . . .
H35 H 1.098953 0.662985 0.860854 0.043 Uiso 1 1 calc R U . . .
C36 C 1.0553(3) 0.77212(17) 0.79233(17) 0.0381(6) Uani 1 1 d . . . . .
H36 H 1.125276 0.825763 0.818642 0.046 Uiso 1 1 calc R U . . .
C37 C 0.9692(3) 0.78984(18) 0.72904(17) 0.0390(6) Uani 1 1 d . . . . .
H37 H 0.980702 0.855921 0.711359 0.047 Uiso 1 1 calc R U . . .
C38 C 0.8664(3) 0.71246(19) 0.69114(16) 0.0395(6) Uani 1 1 d . . . . .
H38 H 0.806798 0.725337 0.647824 0.047 Uiso 1 1 calc R U . . .
C39 C 0.8500(3) 0.61554(18) 0.71642(15) 0.0343(5) Uani 1 1 d . . . . .
H39 H 0.779107 0.562129 0.690436 0.041 Uiso 1 1 calc R U . . .
C40 C 1.0923(3) 0.43617(18) 0.71467(19) 0.0453(7) Uani 1 1 d D U . . .
C41 C 1.2282(8) 0.5223(5) 0.7202(6) 0.0564(19) Uani 0.606(15) 1 d D U P A 1
H41A H 1.202114 0.584398 0.711344 0.085 Uiso 0.606(15) 1 calc R U P A 1
H41B H 1.297335 0.514457 0.678335 0.085 Uiso 0.606(15) 1 calc R U P A 1
H41C H 1.273704 0.524093 0.774605 0.085 Uiso 0.606(15) 1 calc R U P A 1
C41A C 1.2417(11) 0.4934(11) 0.7585(11) 0.076(4) Uani 0.394(15) 1 d D U P A 2
H41D H 1.241876 0.562277 0.769725 0.114 Uiso 0.394(15) 1 calc R U P A 2
H41E H 1.323526 0.492560 0.722837 0.114 Uiso 0.394(15) 1 calc R U P A 2
H41F H 1.252150 0.460782 0.810182 0.114 Uiso 0.394(15) 1 calc R U P A 2
C42 C 1.0133(10) 0.4435(8) 0.6307(4) 0.072(2) Uani 0.606(15) 1 d D U P A 1
H42A H 0.920551 0.391047 0.627133 0.107 Uiso 0.606(15) 1 calc R U P A 1
H42B H 1.076165 0.435470 0.585481 0.107 Uiso 0.606(15) 1 calc R U P A 1
H42C H 0.993923 0.508507 0.627098 0.107 Uiso 0.606(15) 1 calc R U P A 1
C42A C 1.0665(18) 0.4871(11) 0.6397(8) 0.074(3) Uani 0.394(15) 1 d D U P A 2
H42D H 0.963251 0.462746 0.623063 0.111 Uiso 0.394(15) 1 calc R U P A 2
H42E H 1.128036 0.473649 0.595734 0.111 Uiso 0.394(15) 1 calc R U P A 2
H42F H 1.091171 0.558822 0.650373 0.111 Uiso 0.394(15) 1 calc R U P A 2
C43 C 1.1340(15) 0.3389(7) 0.7144(10) 0.074(4) Uani 0.606(15) 1 d D U P A 1
H43A H 1.182648 0.332232 0.766426 0.111 Uiso 0.606(15) 1 calc R U P A 1
H43B H 1.200621 0.338352 0.669143 0.111 Uiso 0.606(15) 1 calc R U P A 1
H43C H 1.045549 0.283282 0.707407 0.111 Uiso 0.606(15) 1 calc R U P A 1
C43A C 1.0927(19) 0.3294(9) 0.6955(12) 0.043(3) Uani 0.394(15) 1 d D U P A 2
H43D H 1.111136 0.297304 0.746094 0.064 Uiso 0.394(15) 1 calc R U P A 2
H43E H 1.169825 0.329403 0.656213 0.064 Uiso 0.394(15) 1 calc R U P A 2
H43F H 0.997506 0.292803 0.672072 0.064 Uiso 0.394(15) 1 calc R U P A 2


_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
Ge1 C1 1.967(2) . ?
Ge1 N3 1.9988(18) . ?
Ge1 N4 2.011(2) . ?
N1 B1 1.432(3) . ?
N1 C3 1.402(3) . ?
N1 C5 1.437(3) . ?
C1 C2 1.213(3) . ?
B1 N2 1.439(3) . ?
B1 C2 1.517(3) . ?
N2 C4 1.403(3) . ?
N2 C17 1.434(3) . ?
N3 C29 1.326(3) . ?
N3 C30 1.482(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.336(3) . ?
N4 C29 1.331(3) . ?
N4 C40 1.474(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(3) . ?
C5 C10 1.403(3) . ?
C6 C7 1.388(3) . ?
C6 C11 1.516(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(3) . ?
C10 C14 1.528(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.518(4) . ?
C11 C13 1.533(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.535(4) . ?
C14 C16 1.522(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.405(3) . ?
C17 C22 1.402(3) . ?
C18 C19 1.389(3) . ?
C18 C23 1.523(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(3) . ?
C22 C26 1.524(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.498(4) . ?
C23 C25 1.509(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.525(4) . ?
C26 C28 1.525(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.491(3) . ?
C30 C31 1.526(4) . ?
C30 C32 1.524(4) . ?
C30 C33 1.533(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.386(3) . ?
C34 C39 1.385(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.506(6) . ?
C40 C41A 1.584(11) . ?
C40 C42 1.574(7) . ?
C40 C42A 1.475(11) . ?
C40 C43 1.521(9) . ?
C40 C43A 1.527(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?

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
C1 Ge1 N3 97.43(9) . . ?
C1 Ge1 N4 95.03(9) . . ?
N3 Ge1 N4 64.87(8) . . ?
B1 N1 C5 130.62(18) . . ?
C3 N1 B1 108.39(18) . . ?
C3 N1 C5 120.89(18) . . ?
C2 C1 Ge1 171.6(2) . . ?
N1 B1 N2 104.47(18) . . ?
N1 B1 C2 125.9(2) . . ?
N2 B1 C2 129.6(2) . . ?
C4 N2 B1 108.22(18) . . ?
C4 N2 C17 120.97(17) . . ?
C17 N2 B1 130.00(18) . . ?
C1 C2 B1 172.9(2) . . ?
C29 N3 Ge1 93.56(14) . . ?
C29 N3 C30 130.76(19) . . ?
C30 N3 Ge1 134.37(15) . . ?
N1 C3 H3 125.2 . . ?
C4 C3 N1 109.53(19) . . ?
C4 C3 H3 125.2 . . ?
C29 N4 Ge1 92.84(15) . . ?
C29 N4 C40 131.2(2) . . ?
C40 N4 Ge1 133.82(16) . . ?
N2 C4 H4 125.3 . . ?
C3 C4 N2 109.39(19) . . ?
C3 C4 H4 125.3 . . ?
C6 C5 N1 118.76(19) . . ?
C10 C5 N1 119.39(19) . . ?
C10 C5 C6 121.8(2) . . ?
C5 C6 C11 120.9(2) . . ?
C7 C6 C5 117.7(2) . . ?
C7 C6 C11 121.2(2) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.3(2) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.4(2) . . ?
C10 C9 H9 119.3 . . ?
C5 C10 C14 121.1(2) . . ?
C9 C10 C5 117.6(2) . . ?
C9 C10 C14 121.2(2) . . ?
C6 C11 H11 107.9 . . ?
C6 C11 C12 109.1(2) . . ?
C6 C11 C13 113.4(2) . . ?
C12 C11 H11 107.9 . . ?
C12 C11 C13 110.5(2) . . ?
C13 C11 H11 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.1 . . ?
C10 C14 C15 113.4(2) . . ?
C15 C14 H14 107.1 . . ?
C16 C14 C10 112.1(2) . . ?
C16 C14 H14 107.1 . . ?
C16 C14 C15 109.5(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 118.66(19) . . ?
C22 C17 N2 119.69(19) . . ?
C22 C17 C18 121.6(2) . . ?
C17 C18 C23 121.4(2) . . ?
C19 C18 C17 117.9(2) . . ?
C19 C18 C23 120.8(2) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.5(2) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(2) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.6(2) . . ?
C22 C21 H21 119.2 . . ?
C17 C22 C26 121.9(2) . . ?
C21 C22 C17 117.8(2) . . ?
C21 C22 C26 120.3(2) . . ?
C18 C23 H23 107.0 . . ?
C24 C23 C18 111.2(2) . . ?
C24 C23 H23 107.0 . . ?
C24 C23 C25 112.2(3) . . ?
C25 C23 C18 112.1(2) . . ?
C25 C23 H23 107.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.8 . . ?
C22 C26 C27 109.9(2) . . ?
C22 C26 C28 112.3(2) . . ?
C27 C26 H26 107.8 . . ?
C27 C26 C28 111.1(2) . . ?
C28 C26 H26 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 Ge1 53.99(11) . . ?
N3 C29 N4 108.1(2) . . ?
N3 C29 C34 125.2(2) . . ?
N4 C29 Ge1 54.54(12) . . ?
N4 C29 C34 126.6(2) . . ?
C34 C29 Ge1 171.18(16) . . ?
N3 C30 C31 108.7(2) . . ?
N3 C30 C32 105.0(2) . . ?
N3 C30 C33 113.4(2) . . ?
C31 C30 C33 110.1(2) . . ?
C32 C30 C31 110.4(3) . . ?
C32 C30 C33 109.2(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C29 118.9(2) . . ?
C35 C34 C39 119.6(2) . . ?
C39 C34 C29 121.5(2) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(2) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(2) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(2) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.9(2) . . ?
C39 C38 H38 120.1 . . ?
C34 C39 C38 119.9(2) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
N4 C40 C41 117.2(4) . . ?
N4 C40 C41A 103.3(6) . . ?
N4 C40 C42 107.5(4) . . ?
N4 C40 C42A 116.0(5) . . ?
N4 C40 C43 106.3(6) . . ?
N4 C40 C43A 105.1(9) . . ?
C41 C40 C42 107.7(4) . . ?
C41 C40 C43 109.9(6) . . ?
C42A C40 C41A 111.4(7) . . ?
C42A C40 C43A 110.9(10) . . ?
C43 C40 C42 107.9(6) . . ?
C43A C40 C41A 109.7(7) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C41A H41D 109.5 . . ?
C40 C41A H41E 109.5 . . ?
C40 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C42A H42D 109.5 . . ?
C40 C42A H42E 109.5 . . ?
C40 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C43A H43D 109.5 . . ?
C40 C43A H43E 109.5 . . ?
C40 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?

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
Ge1 N3 C29 N4 7.32(19) . . . . ?
Ge1 N3 C29 C34 -169.20(19) . . . . ?
Ge1 N3 C30 C31 -95.3(3) . . . . ?
Ge1 N3 C30 C32 22.8(3) . . . . ?
Ge1 N3 C30 C33 141.9(2) . . . . ?
Ge1 N4 C29 N3 -7.27(18) . . . . ?
Ge1 N4 C29 C34 169.2(2) . . . . ?
Ge1 N4 C40 C41 -107.6(5) . . . . ?
Ge1 N4 C40 C41A -80.3(8) . . . . ?
Ge1 N4 C40 C42 131.1(5) . . . . ?
Ge1 N4 C40 C42A 157.6(8) . . . . ?
Ge1 N4 C40 C43 15.7(7) . . . . ?
Ge1 N4 C40 C43A 34.6(7) . . . . ?
N1 B1 N2 C4 -0.2(2) . . . . ?
N1 B1 N2 C17 169.3(2) . . . . ?
N1 C3 C4 N2 0.7(3) . . . . ?
N1 C5 C6 C7 -173.9(2) . . . . ?
N1 C5 C6 C11 11.3(3) . . . . ?
N1 C5 C10 C9 174.0(2) . . . . ?
N1 C5 C10 C14 -7.1(3) . . . . ?
B1 N1 C3 C4 -0.9(3) . . . . ?
B1 N1 C5 C6 -103.5(3) . . . . ?
B1 N1 C5 C10 77.9(3) . . . . ?
B1 N2 C4 C3 -0.3(3) . . . . ?
B1 N2 C17 C18 -86.9(3) . . . . ?
B1 N2 C17 C22 94.4(3) . . . . ?
N2 C17 C18 C19 179.73(19) . . . . ?
N2 C17 C18 C23 0.2(3) . . . . ?
N2 C17 C22 C21 179.52(19) . . . . ?
N2 C17 C22 C26 -1.5(3) . . . . ?
C2 B1 N2 C4 179.6(2) . . . . ?
C2 B1 N2 C17 -10.9(4) . . . . ?
N3 C29 C34 C35 80.2(3) . . . . ?
N3 C29 C34 C39 -97.7(3) . . . . ?
C3 N1 B1 N2 0.7(2) . . . . ?
C3 N1 B1 C2 -179.2(2) . . . . ?
C3 N1 C5 C6 80.6(3) . . . . ?
C3 N1 C5 C10 -98.0(3) . . . . ?
N4 C29 C34 C35 -95.6(3) . . . . ?
N4 C29 C34 C39 86.5(3) . . . . ?
C4 N2 C17 C18 81.5(3) . . . . ?
C4 N2 C17 C22 -97.2(2) . . . . ?
C5 N1 B1 N2 -175.6(2) . . . . ?
C5 N1 B1 C2 4.5(4) . . . . ?
C5 N1 C3 C4 175.9(2) . . . . ?
C5 C6 C7 C8 -1.2(4) . . . . ?
C5 C6 C11 C12 88.0(3) . . . . ?
C5 C6 C11 C13 -148.3(2) . . . . ?
C5 C10 C14 C15 -154.6(2) . . . . ?
C5 C10 C14 C16 80.7(3) . . . . ?
C6 C5 C10 C9 -4.5(3) . . . . ?
C6 C5 C10 C14 174.4(2) . . . . ?
C6 C7 C8 C9 -2.2(4) . . . . ?
C7 C6 C11 C12 -86.6(3) . . . . ?
C7 C6 C11 C13 37.1(3) . . . . ?
C7 C8 C9 C10 2.3(4) . . . . ?
C8 C9 C10 C5 1.0(4) . . . . ?
C8 C9 C10 C14 -177.9(2) . . . . ?
C9 C10 C14 C15 24.1(3) . . . . ?
C9 C10 C14 C16 -100.6(3) . . . . ?
C10 C5 C6 C7 4.6(3) . . . . ?
C10 C5 C6 C11 -170.2(2) . . . . ?
C11 C6 C7 C8 173.6(3) . . . . ?
C17 N2 C4 C3 -171.0(2) . . . . ?
C17 C18 C19 C20 1.3(3) . . . . ?
C17 C18 C23 C24 111.5(3) . . . . ?
C17 C18 C23 C25 -121.9(3) . . . . ?
C17 C22 C26 C27 -104.6(3) . . . . ?
C17 C22 C26 C28 131.2(2) . . . . ?
C18 C17 C22 C21 0.9(3) . . . . ?
C18 C17 C22 C26 179.8(2) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C19 C18 C23 C24 -68.0(3) . . . . ?
C19 C18 C23 C25 58.6(4) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C20 C21 C22 C17 0.3(3) . . . . ?
C20 C21 C22 C26 -178.7(2) . . . . ?
C21 C22 C26 C27 74.4(3) . . . . ?
C21 C22 C26 C28 -49.9(3) . . . . ?
C22 C17 C18 C19 -1.6(3) . . . . ?
C22 C17 C18 C23 178.85(19) . . . . ?
C23 C18 C19 C20 -179.2(2) . . . . ?
C29 N3 C30 C31 68.1(3) . . . . ?
C29 N3 C30 C32 -173.9(3) . . . . ?
C29 N3 C30 C33 -54.7(3) . . . . ?
C29 N4 C40 C41 51.1(6) . . . . ?
C29 N4 C40 C41A 78.3(8) . . . . ?
C29 N4 C40 C42 -70.2(5) . . . . ?
C29 N4 C40 C42A -43.8(9) . . . . ?
C29 N4 C40 C43 174.4(6) . . . . ?
C29 N4 C40 C43A -166.7(6) . . . . ?
C29 C34 C35 C36 -178.2(2) . . . . ?
C29 C34 C39 C38 178.4(2) . . . . ?
C30 N3 C29 Ge1 -168.2(3) . . . . ?
C30 N3 C29 N4 -160.8(2) . . . . ?
C30 N3 C29 C34 22.6(4) . . . . ?
C34 C35 C36 C37 -0.3(4) . . . . ?
C35 C34 C39 C38 0.5(4) . . . . ?
C35 C36 C37 C38 0.7(4) . . . . ?
C36 C37 C38 C39 -0.5(4) . . . . ?
C37 C38 C39 C34 -0.1(4) . . . . ?
C39 C34 C35 C36 -0.3(4) . . . . ?
C40 N4 C29 Ge1 -164.8(3) . . . . ?
C40 N4 C29 N3 -172.0(2) . . . . ?
C40 N4 C29 C34 4.4(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_220428_fj0427_si_0m
_database_code_depnum_ccdc_archive 'CCDC 2334110'
loop_
_audit_author_name
_audit_author_address
'Di Wu wudi'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_audit_creation_date             2024-04-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H118 B2 N8 O2 Si2'
_chemical_formula_sum            'C86 H118 B2 N8 O2 Si2'
_chemical_formula_weight         1373.68
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_cell_length_a                   13.5861(4)
_cell_length_b                   20.8352(5)
_cell_length_c                   14.9701(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.0350(10)
_cell_angle_gamma                90
_cell_volume                     4172.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0928 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.9406.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48004
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.124
_diffrn_reflns_theta_min         1.955
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6857
_reflns_number_total             9220
_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 V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         9220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.030
_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)+(0.0437P)²+1.2886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1165
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_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 0.57919(3) 0.53068(2) 0.50512(3) 0.02136(10) Uani 1 1 d . . . . .
O1 O 0.54759(7) 0.45445(4) 0.51461(6) 0.0235(2) Uani 1 1 d . . . . .
N1 N 0.74627(10) 0.70783(6) 0.76420(9) 0.0325(3) Uani 1 1 d . . . . .
N2 N 0.58806(10) 0.69852(6) 0.79166(9) 0.0330(3) Uani 1 1 d . . . . .
N3 N 0.61505(9) 0.57083(6) 0.40755(8) 0.0251(3) Uani 1 1 d . . . . .
N4 N 0.71734(9) 0.51008(6) 0.49322(8) 0.0264(3) Uani 1 1 d . . . . .
C1 C 0.61739(11) 0.58015(7) 0.60815(10) 0.0258(3) Uani 1 1 d . . . . .
C2 C 0.63760(11) 0.61771(7) 0.66960(10) 0.0273(3) Uani 1 1 d . . . . .
C3 C 0.73044(13) 0.75432(8) 0.82745(12) 0.0392(4) Uani 1 1 d . . . . .
H3 H 0.778169 0.785151 0.854140 0.047 Uiso 1 1 calc R U . . .
C4 C 0.63747(13) 0.74851(8) 0.84443(12) 0.0398(4) Uani 1 1 d . . . . .
H4 H 0.609144 0.774235 0.885826 0.048 Uiso 1 1 calc R U . . .
C5 C 0.83823(12) 0.70172(8) 0.73056(12) 0.0364(4) Uani 1 1 d . . . . .
C6 C 0.84675(13) 0.73101(9) 0.64826(13) 0.0422(4) Uani 1 1 d . . . . .
C7 C 0.93677(15) 0.72362(11) 0.61649(15) 0.0547(5) Uani 1 1 d . . . . .
H7 H 0.944814 0.743299 0.560967 0.066 Uiso 1 1 calc R U . . .
C8 C 1.01389(15) 0.68839(11) 0.66415(17) 0.0595(6) Uani 1 1 d . . . . .
H8 H 1.074436 0.683804 0.641180 0.071 Uiso 1 1 calc R U . . .
C9 C 1.00420(14) 0.65976(10) 0.74464(16) 0.0565(5) Uani 1 1 d . . . . .
H9 H 1.058410 0.635699 0.776851 0.068 Uiso 1 1 calc R U . . .
C10 C 0.91608(13) 0.66534(9) 0.78015(13) 0.0438(4) Uani 1 1 d . . . . .
C11 C 0.76152(15) 0.76935(9) 0.59424(13) 0.0474(5) Uani 1 1 d . . . . .
H11 H 0.700580 0.760896 0.621449 0.057 Uiso 1 1 calc R U . . .
C12 C 0.73884(19) 0.74742(12) 0.49584(15) 0.0694(7) Uani 1 1 d . . . . .
H12A H 0.796894 0.755731 0.466808 0.104 Uiso 1 1 calc R U . . .
H12B H 0.680931 0.771050 0.463763 0.104 Uiso 1 1 calc R U . . .
H12C H 0.724089 0.701344 0.493572 0.104 Uiso 1 1 calc R U . . .
C13 C 0.78226(19) 0.84120(10) 0.60164(16) 0.0662(6) Uani 1 1 d . . . . .
H13A H 0.789834 0.854404 0.665304 0.099 Uiso 1 1 calc R U . . .
H13B H 0.726393 0.864604 0.565760 0.099 Uiso 1 1 calc R U . . .
H13C H 0.843891 0.850792 0.578621 0.099 Uiso 1 1 calc R U . . .
C14 C 0.90414(15) 0.63087(10) 0.86678(14) 0.0539(5) Uani 1 1 d . . . . .
H14 H 0.844679 0.649748 0.888165 0.065 Uiso 1 1 calc R U . . .
C15 C 0.8828(2) 0.55994(12) 0.84841(19) 0.0822(8) Uani 1 1 d . . . . .
H15A H 0.821517 0.555264 0.803396 0.123 Uiso 1 1 calc R U . . .
H15B H 0.874171 0.538556 0.904852 0.123 Uiso 1 1 calc R U . . .
H15C H 0.938802 0.540332 0.825151 0.123 Uiso 1 1 calc R U . . .
C16 C 0.9937(2) 0.63910(15) 0.94295(19) 0.0942(9) Uani 1 1 d . . . . .
H16A H 1.053006 0.619855 0.924733 0.141 Uiso 1 1 calc R U . . .
H16B H 0.980070 0.617832 0.997884 0.141 Uiso 1 1 calc R U . . .
H16C H 1.005648 0.684917 0.955153 0.141 Uiso 1 1 calc R U . . .
C17 C 0.49445(12) 0.67327(9) 0.80816(11) 0.0381(4) Uani 1 1 d . . . . .
C18 C 0.49722(14) 0.63071(10) 0.88084(12) 0.0452(5) Uani 1 1 d . . . . .
C19 C 0.40629(17) 0.60659(12) 0.89758(14) 0.0603(6) Uani 1 1 d . . . . .
H19 H 0.405573 0.577407 0.946227 0.072 Uiso 1 1 calc R U . . .
C20 C 0.31749(16) 0.62475(13) 0.84415(16) 0.0681(7) Uani 1 1 d . . . . .
H20 H 0.256225 0.608250 0.856865 0.082 Uiso 1 1 calc R U . . .
C21 C 0.31639(15) 0.66632(12) 0.77283(15) 0.0601(6) Uani 1 1 d . . . . .
H21 H 0.254304 0.678092 0.736943 0.072 Uiso 1 1 calc R U . . .
C22 C 0.40473(13) 0.69156(10) 0.75214(12) 0.0444(4) Uani 1 1 d . . . . .
C23 C 0.59482(15) 0.60933(10) 0.93853(12) 0.0480(5) Uani 1 1 d . . . . .
H23 H 0.648613 0.638295 0.924101 0.058 Uiso 1 1 calc R U . . .
C24 C 0.6211(2) 0.54117(11) 0.91387(16) 0.0709(7) Uani 1 1 d . . . . .
H24A H 0.568623 0.511639 0.925486 0.106 Uiso 1 1 calc R U . . .
H24B H 0.685022 0.528640 0.950790 0.106 Uiso 1 1 calc R U . . .
H24C H 0.626560 0.539435 0.849498 0.106 Uiso 1 1 calc R U . . .
C25 C 0.59441(19) 0.61491(14) 1.03980(14) 0.0740(7) Uani 1 1 d . . . . .
H25A H 0.581947 0.659603 1.054908 0.111 Uiso 1 1 calc R U . . .
H25B H 0.659356 0.601230 1.073624 0.111 Uiso 1 1 calc R U . . .
H25C H 0.541672 0.587483 1.056099 0.111 Uiso 1 1 calc R U . . .
C26 C 0.40247(14) 0.73526(10) 0.67127(13) 0.0494(5) Uani 1 1 d . . . . .
H26 H 0.462715 0.763604 0.683652 0.059 Uiso 1 1 calc R U . . .
C27 C 0.4081(2) 0.69695(13) 0.58562(14) 0.0758(8) Uani 1 1 d . . . . .
H27A H 0.471085 0.672953 0.593772 0.114 Uiso 1 1 calc R U . . .
H27B H 0.405058 0.726352 0.534106 0.114 Uiso 1 1 calc R U . . .
H27C H 0.351838 0.666914 0.573883 0.114 Uiso 1 1 calc R U . . .
C28 C 0.30980(16) 0.77858(11) 0.65175(17) 0.0683(7) Uani 1 1 d . . . . .
H28A H 0.250985 0.752536 0.628002 0.102 Uiso 1 1 calc R U . . .
H28B H 0.319528 0.811138 0.606848 0.102 Uiso 1 1 calc R U . . .
H28C H 0.299732 0.799722 0.707942 0.102 Uiso 1 1 calc R U . . .
C29 C 0.70841(11) 0.54538(7) 0.42005(10) 0.0259(3) Uani 1 1 d . . . . .
C30 C 0.55955(11) 0.60842(7) 0.33009(10) 0.0294(3) Uani 1 1 d . . . . .
C31 C 0.49254(13) 0.65626(8) 0.36812(12) 0.0378(4) Uani 1 1 d . . . . .
H31A H 0.445181 0.632974 0.398622 0.057 Uiso 1 1 calc R U . . .
H31B H 0.455658 0.681952 0.318464 0.057 Uiso 1 1 calc R U . . .
H31C H 0.533752 0.684596 0.411709 0.057 Uiso 1 1 calc R U . . .
C32 C 0.49739(13) 0.56148(9) 0.26498(11) 0.0412(4) Uani 1 1 d . . . . .
H32A H 0.541880 0.530979 0.241958 0.062 Uiso 1 1 calc R U . . .
H32B H 0.458845 0.585249 0.214117 0.062 Uiso 1 1 calc R U . . .
H32C H 0.451575 0.538079 0.297086 0.062 Uiso 1 1 calc R U . . .
C33 C 0.62790(13) 0.64765(8) 0.27942(11) 0.0364(4) Uani 1 1 d . . . . .
H33A H 0.673377 0.673742 0.322882 0.055 Uiso 1 1 calc R U . . .
H33B H 0.587154 0.675782 0.235203 0.055 Uiso 1 1 calc R U . . .
H33C H 0.666865 0.618511 0.247791 0.055 Uiso 1 1 calc R U . . .
C34 C 0.78413(12) 0.55469(8) 0.36011(11) 0.0331(4) Uani 1 1 d . . . . .
C35 C 0.78172(15) 0.51469(9) 0.28558(12) 0.0461(5) Uani 1 1 d . . . . .
H35 H 0.733300 0.481438 0.274271 0.055 Uiso 1 1 calc R U . . .
C36 C 0.84998(18) 0.52324(11) 0.22757(15) 0.0607(6) Uani 1 1 d . . . . .
H36 H 0.848043 0.495857 0.176550 0.073 Uiso 1 1 calc R U . . .
C37 C 0.91982(16) 0.57079(12) 0.24352(16) 0.0625(6) Uani 1 1 d . . . . .
H37 H 0.966222 0.576346 0.203449 0.075 Uiso 1 1 calc R U . . .
C38 C 0.92360(14) 0.61075(11) 0.31713(15) 0.0555(6) Uani 1 1 d . . . . .
H38 H 0.972595 0.643691 0.327792 0.067 Uiso 1 1 calc R U . . .
C39 C 0.85554(12) 0.60299(9) 0.37623(13) 0.0415(4) Uani 1 1 d . . . . .
H39 H 0.858028 0.630552 0.427130 0.050 Uiso 1 1 calc R U . . .
C40 C 0.80655(11) 0.47775(8) 0.54490(11) 0.0322(4) Uani 1 1 d . . . . .
C41 C 0.85217(15) 0.43068(10) 0.48528(14) 0.0536(5) Uani 1 1 d . . . . .
H41A H 0.800481 0.400945 0.456163 0.080 Uiso 1 1 calc R U . . .
H41B H 0.905876 0.406432 0.522813 0.080 Uiso 1 1 calc R U . . .
H41C H 0.879420 0.454479 0.438646 0.080 Uiso 1 1 calc R U . . .
C42 C 0.88348(13) 0.52766(9) 0.58596(13) 0.0477(5) Uani 1 1 d . . . . .
H42A H 0.911925 0.548412 0.537494 0.072 Uiso 1 1 calc R U . . .
H42B H 0.936878 0.506593 0.628291 0.072 Uiso 1 1 calc R U . . .
H42C H 0.851047 0.560026 0.618458 0.072 Uiso 1 1 calc R U . . .
C43 C 0.77057(12) 0.44084(9) 0.62106(13) 0.0434(4) Uani 1 1 d . . . . .
H43A H 0.741723 0.470881 0.659769 0.065 Uiso 1 1 calc R U . . .
H43B H 0.827150 0.418344 0.657368 0.065 Uiso 1 1 calc R U . . .
H43C H 0.719712 0.409560 0.594992 0.065 Uiso 1 1 calc R U . . .
B1 B 0.65701(13) 0.67126(8) 0.74003(12) 0.0280(4) 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 O1 1.6577(10) . ?
Si1 O1 1.7242(10) 3_666 ?
Si1 N3 1.8217(12) . ?
Si1 N4 1.9634(13) . ?
Si1 C1 1.8525(15) . ?
N1 C3 1.397(2) . ?
N1 C5 1.432(2) . ?
N1 B1 1.425(2) . ?
N2 C4 1.405(2) . ?
N2 C17 1.437(2) . ?
N2 B1 1.432(2) . ?
N3 C29 1.3574(18) . ?
N3 C30 1.4906(18) . ?
N4 C29 1.3073(19) . ?
N4 C40 1.4813(19) . ?
C1 C2 1.203(2) . ?
C2 B1 1.526(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.337(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(3) . ?
C5 C10 1.404(2) . ?
C6 C7 1.396(3) . ?
C6 C11 1.519(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.373(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(3) . ?
C10 C14 1.516(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.522(3) . ?
C11 C13 1.524(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.522(3) . ?
C14 C16 1.525(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.399(3) . ?
C17 C22 1.406(3) . ?
C18 C19 1.396(3) . ?
C18 C23 1.518(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(3) . ?
C22 C26 1.511(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.525(3) . ?
C23 C25 1.521(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.524(3) . ?
C26 C28 1.535(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.491(2) . ?
C30 C31 1.525(2) . ?
C30 C32 1.527(2) . ?
C30 C33 1.533(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.389(2) . ?
C34 C39 1.389(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.364(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.375(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.396(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.528(2) . ?
C40 C42 1.526(2) . ?
C40 C43 1.525(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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
O1 Si1 O1 85.46(5) . 3_666 ?
O1 Si1 N3 100.30(5) 3_666 . ?
O1 Si1 N3 128.18(5) . . ?
O1 Si1 N4 165.00(5) 3_666 . ?
O1 Si1 N4 93.69(5) . . ?
O1 Si1 C1 99.74(6) 3_666 . ?
O1 Si1 C1 120.06(6) . . ?
N3 Si1 N4 68.55(5) . . ?
N3 Si1 C1 109.68(6) . . ?
C1 Si1 N4 93.65(6) . . ?
Si1 O1 Si1 94.54(5) . 3_666 ?
C3 N1 C5 123.15(13) . . ?
C3 N1 B1 108.55(13) . . ?
B1 N1 C5 128.28(13) . . ?
C4 N2 C17 121.68(13) . . ?
C4 N2 B1 107.71(13) . . ?
B1 N2 C17 129.01(13) . . ?
C29 N3 Si1 94.82(9) . . ?
C29 N3 C30 130.27(12) . . ?
C30 N3 Si1 134.05(10) . . ?
C29 N4 Si1 90.14(9) . . ?
C29 N4 C40 129.90(13) . . ?
C40 N4 Si1 139.47(10) . . ?
C2 C1 Si1 172.99(14) . . ?
C1 C2 B1 173.33(16) . . ?
N1 C3 H3 125.4 . . ?
C4 C3 N1 109.17(14) . . ?
C4 C3 H3 125.4 . . ?
N2 C4 H4 125.2 . . ?
C3 C4 N2 109.56(14) . . ?
C3 C4 H4 125.2 . . ?
C6 C5 N1 118.86(15) . . ?
C6 C5 C10 122.10(17) . . ?
C10 C5 N1 119.03(16) . . ?
C5 C6 C11 121.77(16) . . ?
C7 C6 C5 117.67(18) . . ?
C7 C6 C11 120.57(18) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.1(2) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.51(19) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(2) . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C14 121.69(17) . . ?
C9 C10 C5 117.42(19) . . ?
C9 C10 C14 120.84(18) . . ?
C6 C11 H11 107.4 . . ?
C6 C11 C12 111.38(17) . . ?
C6 C11 C13 111.34(16) . . ?
C12 C11 H11 107.4 . . ?
C12 C11 C13 111.66(18) . . ?
C13 C11 H11 107.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.5 . . ?
C10 C14 C15 110.55(18) . . ?
C10 C14 C16 113.32(19) . . ?
C15 C14 H14 107.5 . . ?
C15 C14 C16 110.3(2) . . ?
C16 C14 H14 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 117.46(15) . . ?
C18 C17 C22 122.58(17) . . ?
C22 C17 N2 119.96(17) . . ?
C17 C18 C23 122.07(16) . . ?
C19 C18 C17 117.58(19) . . ?
C19 C18 C23 120.32(19) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(2) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C26 122.38(16) . . ?
C21 C22 C17 117.11(19) . . ?
C21 C22 C26 120.50(18) . . ?
C18 C23 H23 107.4 . . ?
C18 C23 C24 110.71(16) . . ?
C18 C23 C25 112.96(18) . . ?
C24 C23 H23 107.4 . . ?
C25 C23 H23 107.4 . . ?
C25 C23 C24 110.73(19) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.8 . . ?
C22 C26 C27 111.20(17) . . ?
C22 C26 C28 114.10(18) . . ?
C27 C26 H26 107.8 . . ?
C27 C26 C28 107.92(17) . . ?
C28 C26 H26 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 Si1 50.24(7) . . ?
N3 C29 C34 126.33(13) . . ?
N4 C29 Si1 56.25(8) . . ?
N4 C29 N3 106.46(13) . . ?
N4 C29 C34 127.19(13) . . ?
C34 C29 Si1 175.71(11) . . ?
N3 C30 C31 107.87(12) . . ?
N3 C30 C32 107.97(12) . . ?
N3 C30 C33 113.39(12) . . ?
C31 C30 C32 110.92(14) . . ?
C31 C30 C33 106.77(13) . . ?
C32 C30 C33 109.93(13) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C29 118.91(15) . . ?
C35 C34 C39 119.50(16) . . ?
C39 C34 C29 121.59(15) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.3(2) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.53(19) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.1(2) . . ?
C39 C38 H38 120.0 . . ?
C34 C39 C38 119.56(19) . . ?
C34 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
N4 C40 C41 111.41(13) . . ?
N4 C40 C42 109.96(13) . . ?
N4 C40 C43 106.27(12) . . ?
C42 C40 C41 110.70(15) . . ?
C43 C40 C41 109.18(15) . . ?
C43 C40 C42 109.20(14) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N1 B1 N2 104.99(13) . . ?
N1 B1 C2 127.12(15) . . ?
N2 B1 C2 127.77(14) . . ?

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 N3 C29 N4 -1.65(12) . . . . ?
Si1 N3 C29 C34 176.74(13) . . . . ?
Si1 N3 C30 C31 46.27(18) . . . . ?
Si1 N3 C30 C32 -73.66(17) . . . . ?
Si1 N3 C30 C33 164.28(11) . . . . ?
Si1 N4 C29 N3 1.53(11) . . . . ?
Si1 N4 C29 C34 -176.84(14) . . . . ?
Si1 N4 C40 C41 132.31(15) . . . . ?
Si1 N4 C40 C42 -104.57(17) . . . . ?
Si1 N4 C40 C43 13.5(2) . . . . ?
O1 Si1 O1 Si1 0.0 3_666 . . 3_666 ?
O1 Si1 N3 C29 -168.42(8) 3_666 . . . ?
O1 Si1 N3 C29 -76.09(10) . . . . ?
O1 Si1 N3 C30 93.73(14) . . . . ?
O1 Si1 N3 C30 1.40(14) 3_666 . . . ?
N1 C3 C4 N2 -1.0(2) . . . . ?
N1 C5 C6 C7 -179.22(15) . . . . ?
N1 C5 C6 C11 0.4(2) . . . . ?
N1 C5 C10 C9 179.19(15) . . . . ?
N1 C5 C10 C14 1.8(2) . . . . ?
N2 C17 C18 C19 179.38(16) . . . . ?
N2 C17 C18 C23 -2.4(2) . . . . ?
N2 C17 C22 C21 -178.80(16) . . . . ?
N2 C17 C22 C26 2.7(2) . . . . ?
N3 Si1 O1 Si1 -99.55(7) . . . 3_666 ?
N3 C29 C34 C35 -85.7(2) . . . . ?
N3 C29 C34 C39 93.2(2) . . . . ?
N4 Si1 O1 Si1 -164.99(5) . . . 3_666 ?
N4 Si1 N3 C29 1.13(8) . . . . ?
N4 Si1 N3 C30 170.95(15) . . . . ?
N4 C29 C34 C35 92.4(2) . . . . ?
N4 C29 C34 C39 -88.8(2) . . . . ?
C1 Si1 O1 Si1 98.64(7) . . . 3_666 ?
C1 Si1 N3 C29 87.24(10) . . . . ?
C1 Si1 N3 C30 -102.94(14) . . . . ?
C3 N1 C5 C6 -96.03(19) . . . . ?
C3 N1 C5 C10 85.4(2) . . . . ?
C3 N1 B1 N2 0.21(18) . . . . ?
C3 N1 B1 C2 176.52(16) . . . . ?
C4 N2 C17 C18 -78.2(2) . . . . ?
C4 N2 C17 C22 101.86(19) . . . . ?
C4 N2 B1 N1 -0.77(18) . . . . ?
C4 N2 B1 C2 -177.06(16) . . . . ?
C5 N1 C3 C4 179.12(16) . . . . ?
C5 N1 B1 N2 -178.35(15) . . . . ?
C5 N1 B1 C2 -2.0(3) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C5 C6 C11 C12 -128.83(19) . . . . ?
C5 C6 C11 C13 105.8(2) . . . . ?
C5 C10 C14 C15 100.3(2) . . . . ?
C5 C10 C14 C16 -135.4(2) . . . . ?
C6 C5 C10 C9 0.7(2) . . . . ?
C6 C5 C10 C14 -176.71(16) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C7 C6 C11 C12 50.8(2) . . . . ?
C7 C6 C11 C13 -74.5(2) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C8 C9 C10 C5 -0.4(3) . . . . ?
C8 C9 C10 C14 176.98(19) . . . . ?
C9 C10 C14 C15 -77.0(2) . . . . ?
C9 C10 C14 C16 47.3(3) . . . . ?
C10 C5 C6 C7 -0.7(2) . . . . ?
C10 C5 C6 C11 178.94(16) . . . . ?
C11 C6 C7 C8 -179.16(18) . . . . ?
C17 N2 C4 C3 167.89(16) . . . . ?
C17 N2 B1 N1 -166.28(16) . . . . ?
C17 N2 B1 C2 17.4(3) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C17 C18 C23 C24 -103.9(2) . . . . ?
C17 C18 C23 C25 131.3(2) . . . . ?
C17 C22 C26 C27 90.0(2) . . . . ?
C17 C22 C26 C28 -147.61(18) . . . . ?
C18 C17 C22 C21 1.2(3) . . . . ?
C18 C17 C22 C26 -177.27(16) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C19 C18 C23 C24 74.3(2) . . . . ?
C19 C18 C23 C25 -50.5(3) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 C17 -0.8(3) . . . . ?
C20 C21 C22 C26 177.66(19) . . . . ?
C21 C22 C26 C27 -88.4(2) . . . . ?
C21 C22 C26 C28 34.0(3) . . . . ?
C22 C17 C18 C19 -0.6(3) . . . . ?
C22 C17 C18 C23 177.57(16) . . . . ?
C23 C18 C19 C20 -178.57(19) . . . . ?
C29 N3 C30 C31 -147.08(15) . . . . ?
C29 N3 C30 C32 92.99(18) . . . . ?
C29 N3 C30 C33 -29.1(2) . . . . ?
C29 N4 C40 C41 -58.4(2) . . . . ?
C29 N4 C40 C42 64.7(2) . . . . ?
C29 N4 C40 C43 -177.20(15) . . . . ?
C29 C34 C35 C36 178.59(17) . . . . ?
C29 C34 C39 C38 -178.63(16) . . . . ?
C30 N3 C29 Si1 -170.42(17) . . . . ?
C30 N3 C29 N4 -172.07(13) . . . . ?
C30 N3 C29 C34 6.3(2) . . . . ?
C34 C35 C36 C37 0.1(3) . . . . ?
C35 C34 C39 C38 0.2(3) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C37 C38 C39 C34 0.0(3) . . . . ?
C39 C34 C35 C36 -0.3(3) . . . . ?
C40 N4 C29 Si1 -173.08(17) . . . . ?
C40 N4 C29 N3 -171.55(14) . . . . ?
C40 N4 C29 C34 10.1(2) . . . . ?
B1 N1 C3 C4 0.5(2) . . . . ?
B1 N1 C5 C6 82.3(2) . . . . ?
B1 N1 C5 C10 -96.2(2) . . . . ?
B1 N2 C4 C3 1.1(2) . . . . ?
B1 N2 C17 C18 85.6(2) . . . . ?
B1 N2 C17 C22 -94.4(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_220706_fj0704_sinf_0m
_database_code_depnum_ccdc_archive 'CCDC 2334113'
loop_
_audit_author_name
_audit_author_address
'Di Wu wudi'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_audit_creation_date             2024-04-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47.987 H59 B F5 N5 Si'
_chemical_formula_sum            'C48 H59 B F5 N5 Si'
_chemical_formula_weight         839.90
_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'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.2831(16)
_cell_length_b                   10.4515(8)
_cell_length_c                   24.172(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.424(3)
_cell_angle_gamma                90
_cell_volume                     4738.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7256
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1460 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.9146.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            66249
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.398
_diffrn_reflns_theta_min         2.132
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6237
_reflns_number_total             10558
_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 V8.40B (?, 2016)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         10558
_refine_ls_number_restraints     966
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0663
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²+3.1402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1737
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si1-F1 \\sim Si1A-F1A
 with sigma of 0.02
 C41-C43 \\sim C41A-C43A
 with sigma of 0.04
 Si1-C28 \\sim Si1A-C28
 with sigma of 0.02
 Si1-C44 \\sim Si1A-C44
 with sigma of 0.02
 F3-C46 \\sim F3A-C46A
 with sigma of 0.02
 N3-C30 \\sim N3A-C30A
 with sigma of 0.02
 C42-C41 \\sim C42A-C41A
 with sigma of 0.04
 F2-C45 \\sim F2A-C45A
 with sigma of 0.02
 N4-C40 \\sim N4A-C40A
 with sigma of 0.02
 N5-C48 \\sim N5-C48A
 with sigma of 0.04
 C29-C34 \\sim C29A-C34A
 with sigma of 0.02
 C34-C39 \\sim C34A-C39A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C39-C38 \\sim C39A-C38A
 with sigma of 0.02
 C30-C32 \\sim C30A-C32A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C30-C33 \\sim C30A-C33A
 with sigma of 0.02
 N5-C46 \\sim N5-C46A
 with sigma of 0.02
 F2-C44 \\sim F2A-C44
 with sigma of 0.04
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C38-C37 \\sim C38A-C37A
 with sigma of 0.02
 C36-C37 \\sim C36A-C37A
 with sigma of 0.02
 C40-C42 \\sim C40A-C42A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C40-C43 \\sim C40A-C43A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.04
 C44-C48 \\sim C44-C48A
 with sigma of 0.02
 F5-C47 \\sim F5A-C47A
 with sigma of 0.04
 F4-C48 \\sim F4A-C48A
 with sigma of 0.04
 F3-N5 \\sim F3A-N5
 with sigma of 0.04
 C44-C46 \\sim C44-C46A
 with sigma of 0.04
 Si1-N3 \\sim Si1A-N3A
 with sigma of 0.04
 C35-C37 \\sim C35A-C37A
 with sigma of 0.04
 Si1-N4 \\sim Si1A-N4A
 with sigma of 0.04
 Si1-C29 \\sim Si1A-C29A
 with sigma of 0.04
 Si1-C34 \\sim Si1A-C34A
 with sigma of 0.04
 C38-C36 \\sim C38A-C36A
 with sigma of 0.04
 Si1-C30 \\sim Si1A-C30A
 with sigma of 0.04
 Si1-C40 \\sim Si1A-C40A
 with sigma of 0.04
 F1-N3 \\sim F1A-N3A
 with sigma of 0.04
 F1-N4 \\sim F1A-N4A
 with sigma of 0.04
 F1-C28 \\sim F1A-C28
 with sigma of 0.04
 F1-C29 \\sim F1A-C29A
 with sigma of 0.04
 F1-C44 \\sim F1A-C44
 with sigma of 0.04
 C42-C43 \\sim C42A-C43A
 with sigma of 0.04
 N3-N4 \\sim N3A-N4A
 with sigma of 0.04
 N3-C28 \\sim N3A-C28
 with sigma of 0.04
 N3-C29 \\sim N3A-C29A
 with sigma of 0.04
 N3-C44 \\sim N3A-C44
 with sigma of 0.04
 N3-C34 \\sim N3A-C34A
 with sigma of 0.04
 N3-C32 \\sim N3A-C32A
 with sigma of 0.04
 N3-C31 \\sim N3A-C31A
 with sigma of 0.04
 N3-C33 \\sim N3A-C33A
 with sigma of 0.04
 C32-C31 \\sim C32A-C31A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 N4-C28 \\sim N4A-C28
 with sigma of 0.04
 N4-C29 \\sim N4A-C29A
 with sigma of 0.04
 N4-C44 \\sim N4A-C44
 with sigma of 0.04
 N4-C34 \\sim N4A-C34A
 with sigma of 0.04
 F5-C48 \\sim F5A-C48A
 with sigma of 0.02
 N4-C42 \\sim N4A-C42A
 with sigma of 0.04
 F4-C47 \\sim F4A-C47A
 with sigma of 0.02
 N4-C41 \\sim N4A-C41A
 with sigma of 0.04
 N4-C43 \\sim N4A-C43A
 with sigma of 0.04
 N5-C47 \\sim N5-C47A
 with sigma of 0.02
 C44-C45 \\sim C44-C45A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C48-C47 \\sim C48A-C47A
 with sigma of 0.02
 C28-C29 \\sim C28-C29A
 with sigma of 0.04
 F2-C46 \\sim F2A-C46A
 with sigma of 0.04
 C29-C44 \\sim C29A-C44
 with sigma of 0.04
 C29-C39 \\sim C29A-C39A
 with sigma of 0.04
 F5-C44 \\sim F5A-C44
 with sigma of 0.04
 C29-C30 \\sim C29A-C30A
 with sigma of 0.04
 C29-C35 \\sim C29A-C35A
 with sigma of 0.04
 F4-N5 \\sim F4A-N5
 with sigma of 0.04
 C29-C40 \\sim C29A-C40A
 with sigma of 0.04
 F3-C45 \\sim F3A-C45A
 with sigma of 0.04
 N5-C45 \\sim N5-C45A
 with sigma of 0.04
 C44-C47 \\sim C44-C47A
 with sigma of 0.04
 C34-C38 \\sim C34A-C38A
 with sigma of 0.04
 C34-C36 \\sim C34A-C36A
 with sigma of 0.04
 C39-C35 \\sim C39A-C35A
 with sigma of 0.04
 C39-C37 \\sim C39A-C37A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C28 \\sim Si1 \\sim F1 \\sim F2 \\sim F5 \\sim F4 \\sim N3 \\sim N4 \\sim F3
\\sim N5 \\sim C29 \\sim C44 \\sim C45 \\sim C34 \\sim C48 \\sim C47 \\sim C39
\\sim C30 \\sim C35 \\sim C46 \\sim C38 \\sim C36 \\sim C37 \\sim C40 \\sim C42
\\sim C41 \\sim C43 \\sim C32 \\sim C31 \\sim C33 \\sim Si1A \\sim F1A \\sim
N3A \\sim N4A \\sim C29A \\sim C34A \\sim C39A \\sim C30A \\sim C35A \\sim C38A
\\sim C36A \\sim C37A \\sim C40A \\sim C42A \\sim C41A \\sim C43A \\sim C32A
\\sim C31A \\sim C33A \\sim F2A \\sim F5A \\sim F4A \\sim F3A \\sim C45A \\sim
C48A \\sim C47A \\sim C46A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4. Others
 Sof(Si1A)=Sof(F1A)=Sof(N3A)=Sof(N4A)=Sof(C29A)=Sof(C34A)=Sof(C39A)=Sof(H39A)=
 Sof(C38A)=Sof(H38A)=Sof(C37A)=Sof(H37A)=Sof(C36A)=Sof(H36A)=Sof(C35A)=
 Sof(H35A)=Sof(C30A)=Sof(C40A)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=
 Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C31A)=Sof(H31D)=
 Sof(H31E)=Sof(H31F)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(F2A)=Sof(F5A)=
 Sof(F4A)=Sof(F3A)=Sof(C45A)=Sof(C48A)=Sof(C47A)=Sof(C46A)=1-FVAR(1)
 Sof(Si1)=Sof(F1)=Sof(F2)=Sof(F5)=Sof(F4)=Sof(N3)=Sof(N4)=Sof(F3)=Sof(C29)=
 Sof(C45)=Sof(C34)=Sof(C48)=Sof(C47)=Sof(C39)=Sof(H39)=Sof(C30)=Sof(C35)=
 Sof(H35)=Sof(C38)=Sof(H38)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C40)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C21(H21), C24(H24)
5.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C5(H5), C35(H35), C7(H7), C6(H6), C2(H2), C38(H38), C36(H36),
 C37(H37), C18(H18), C17(H17), C1(H1), C19(H19), C39A(H39A), C38A(H38A),
 C37A(H37A), C36A(H36A), C35A(H35A)
5.c Fitted hexagon refined as free rotating group:
 C34A(C39A,C38A,C37A,C36A,C35A)
5.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C42(H42A,H42B,H42C), C41(H41A,H41B,H41C), C43(H43A,H43B,
 H43C), C14(H14A,H14B,H14C), C32(H32A,H32B,H32C), C11(H11A,H11B,H11C), C31(H31A,
 H31B,H31C), C33(H33A,H33B,H33C), C13(H13A,H13B,H13C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C42A(H42D,H42E,
 H42F), C41A(H41D,H41E,H41F), C43A(H43D,H43E,H43F), C32A(H32D,H32E,H32F),
 C31A(H31D,H31E,H31F), C33A(H33D,H33E,H33F)
;
_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 0.82694(4) 0.66153(7) 0.60540(3) 0.0305(2) Uani 0.8995(14) 1 d D U P A 1
F1 F 0.86649(9) 0.54220(15) 0.64501(7) 0.0383(4) Uani 0.8995(14) 1 d D U P A 1
F2 F 0.7410(2) 0.4297(4) 0.5435(2) 0.0511(13) Uani 0.8995(14) 1 d D U P A 1
F5 F 0.93221(11) 0.6953(2) 0.52339(9) 0.0482(5) Uani 0.8995(14) 1 d D U P A 1
F4 F 0.9514(4) 0.5376(7) 0.4416(3) 0.0570(17) Uani 0.8995(14) 1 d D U P A 1
N3 N 0.80386(13) 0.8231(2) 0.56476(10) 0.0329(5) Uani 0.8995(14) 1 d D U P A 1
N4 N 0.88967(13) 0.7831(2) 0.63598(10) 0.0322(6) Uani 0.8995(14) 1 d D U P A 1
N2 N 0.57218(12) 0.5863(2) 0.68011(10) 0.0461(6) Uani 1 1 d . . . . .
N1 N 0.66491(12) 0.6368(2) 0.75296(9) 0.0395(5) Uani 1 1 d . . . . .
F3 F 0.76460(15) 0.2899(2) 0.45828(11) 0.0778(8) Uani 0.8995(14) 1 d D U P A 1
C27 C 0.69568(14) 0.6414(2) 0.65337(11) 0.0345(6) Uani 1 1 d . . . . .
N5 N 0.85800(15) 0.4144(3) 0.44976(11) 0.0556(7) Uani 1 1 d D U . . .
C28 C 0.74256(15) 0.6524(3) 0.62815(12) 0.0389(6) Uani 1 1 d D U . . .
C29 C 0.85857(16) 0.8770(3) 0.59943(13) 0.0336(6) Uani 0.8995(14) 1 d D U P A 1
C44 C 0.83416(14) 0.5726(2) 0.53768(11) 0.0357(6) Uani 1 1 d D U . . .
C45 C 0.7941(4) 0.4651(5) 0.5189(4) 0.0403(12) Uani 0.8995(14) 1 d D U P A 1
C34 C 0.8817(2) 1.0120(3) 0.59816(15) 0.0374(8) Uani 0.8995(14) 1 d D U P A 1
C3 C 0.73288(14) 0.6674(3) 0.78929(11) 0.0382(6) Uani 1 1 d . . . . .
C48 C 0.8874(2) 0.5946(3) 0.50928(18) 0.0374(11) Uani 0.8995(14) 1 d D U P A 1
C4 C 0.78047(15) 0.5688(3) 0.80947(11) 0.0421(7) Uani 1 1 d . . . . .
C47 C 0.8973(5) 0.5143(7) 0.4673(5) 0.0435(11) Uani 0.8995(14) 1 d D U P A 1
C8 C 0.74825(15) 0.7957(3) 0.80307(11) 0.0423(7) Uani 1 1 d . . . . .
C39 C 0.8580(3) 1.1046(4) 0.6305(2) 0.0426(9) Uani 0.8995(14) 1 d D U P A 1
H39 H 0.826225 1.081966 0.653620 0.051 Uiso 0.8995(14) 1 calc R U P A 1
C15 C 0.52370(14) 0.5512(3) 0.62722(12) 0.0452(7) Uani 1 1 d . . . . .
C30 C 0.74708(17) 0.8819(3) 0.52008(14) 0.0386(7) Uani 0.8995(14) 1 d D U P A 1
C5 C 0.84567(17) 0.6019(3) 0.84433(12) 0.0527(8) Uani 1 1 d . . . . .
H5 H 0.879388 0.536729 0.858664 0.063 Uiso 1 1 calc R U . . .
C35 C 0.9283(2) 1.0455(4) 0.56443(15) 0.0433(9) Uani 0.8995(14) 1 d D U P A 1
H35 H 0.945085 0.982380 0.542411 0.052 Uiso 0.8995(14) 1 calc R U P A 1
C16 C 0.52451(15) 0.4239(3) 0.60928(13) 0.0488(7) Uani 1 1 d . . . . .
C7 C 0.81500(17) 0.8236(3) 0.83871(13) 0.0530(8) Uani 1 1 d . . . . .
H7 H 0.827275 0.909800 0.849087 0.064 Uiso 1 1 calc R U . . .
C6 C 0.86258(17) 0.7277(3) 0.85864(13) 0.0557(8) Uani 1 1 d . . . . .
H6 H 0.907691 0.747998 0.882561 0.067 Uiso 1 1 calc R U . . .
C9 C 0.76190(18) 0.4298(3) 0.79351(13) 0.0517(8) Uani 1 1 d . . . . .
H9 H 0.708889 0.423468 0.780216 0.062 Uiso 1 1 calc R U . . .
C2 C 0.55064(17) 0.5795(4) 0.73089(13) 0.0602(9) Uani 1 1 d . . . . .
H2 H 0.504226 0.556459 0.734441 0.072 Uiso 1 1 calc R U . . .
C46 C 0.8057(2) 0.3926(3) 0.47526(15) 0.0489(13) Uani 0.886(11) 1 d D U . A 1
C38 C 0.8806(4) 1.2302(4) 0.6292(2) 0.0509(10) Uani 0.8995(14) 1 d D U P A 1
H38 H 0.864292 1.293559 0.651349 0.061 Uiso 0.8995(14) 1 calc R U P A 1
B1 B 0.64526(16) 0.6231(3) 0.69257(13) 0.0354(7) Uani 1 1 d . . . . .
C36 C 0.9503(2) 1.1719(4) 0.56318(15) 0.0480(10) Uani 0.8995(14) 1 d D U P A 1
H36 H 0.981705 1.195428 0.539865 0.058 Uiso 0.8995(14) 1 calc R U P A 1
C10 C 0.7945(2) 0.3867(3) 0.74508(14) 0.0627(9) Uani 1 1 d . . . . .
H10A H 0.846576 0.390697 0.757296 0.094 Uiso 1 1 calc R U . . .
H10B H 0.778103 0.442931 0.712208 0.094 Uiso 1 1 calc R U . . .
H10C H 0.779771 0.298541 0.734515 0.094 Uiso 1 1 calc R U . . .
C37 C 0.9268(3) 1.2632(4) 0.59556(18) 0.0501(11) Uani 0.8995(14) 1 d D U P A 1
H37 H 0.942394 1.349294 0.594807 0.060 Uiso 0.8995(14) 1 calc R U P A 1
C18 C 0.42794(17) 0.4797(4) 0.52954(15) 0.0623(9) Uani 1 1 d . . . . .
H18 H 0.394763 0.454996 0.495688 0.075 Uiso 1 1 calc R U . . .
C17 C 0.47504(17) 0.3912(3) 0.55926(14) 0.0581(9) Uani 1 1 d . . . . .
H17 H 0.473901 0.305898 0.545458 0.070 Uiso 1 1 calc R U . . .
C1 C 0.60513(16) 0.6104(3) 0.77419(13) 0.0543(8) Uani 1 1 d . . . . .
H1 H 0.603340 0.613808 0.813109 0.065 Uiso 1 1 calc R U . . .
C20 C 0.47700(16) 0.6428(3) 0.59764(14) 0.0531(8) Uani 1 1 d . . . . .
C12 C 0.69677(18) 0.9030(3) 0.78063(14) 0.0578(9) Uani 1 1 d . . . . .
H12 H 0.652041 0.863379 0.757751 0.069 Uiso 1 1 calc R U . . .
C40 C 0.95345(16) 0.7828(3) 0.68489(13) 0.0411(7) Uani 0.8995(14) 1 d D U P A 1
C19 C 0.42865(16) 0.6028(3) 0.54846(15) 0.0604(9) Uani 1 1 d . . . . .
H19 H 0.395455 0.662520 0.527666 0.072 Uiso 1 1 calc R U . . .
C21 C 0.57535(18) 0.3251(3) 0.64188(15) 0.0579(8) Uani 1 1 d . . . . .
H21 H 0.607391 0.370070 0.674557 0.069 Uiso 1 1 calc R U . . .
C24 C 0.4797(2) 0.7809(4) 0.61623(18) 0.0726(11) Uani 1 1 d . . . . .
H24 H 0.510987 0.785673 0.655460 0.087 Uiso 1 1 calc R U . . .
C42 C 0.9858(2) 0.9151(3) 0.70004(17) 0.0653(11) Uani 0.8995(14) 1 d D U P A 1
H42A H 1.026598 0.908115 0.732755 0.098 Uiso 0.8995(14) 1 calc R U P A 1
H42B H 0.949882 0.971878 0.709622 0.098 Uiso 0.8995(14) 1 calc R U P A 1
H42C H 1.001731 0.950193 0.667487 0.098 Uiso 0.8995(14) 1 calc R U P A 1
C41 C 1.00914(18) 0.6950(4) 0.66998(18) 0.0639(10) Uani 0.8995(14) 1 d D U P A
1
H41A H 1.023240 0.727853 0.636236 0.096 Uiso 0.8995(14) 1 calc R U P A 1
H41B H 0.989151 0.608856 0.662114 0.096 Uiso 0.8995(14) 1 calc R U P A 1
H41C H 1.050975 0.691436 0.701972 0.096 Uiso 0.8995(14) 1 calc R U P A 1
C43 C 0.9297(2) 0.7332(4) 0.73672(14) 0.0600(10) Uani 0.8995(14) 1 d D U P A 1
H43A H 0.970190 0.734303 0.769835 0.090 Uiso 0.8995(14) 1 calc R U P A 1
H43B H 0.912005 0.645425 0.729597 0.090 Uiso 0.8995(14) 1 calc R U P A 1
H43C H 0.891574 0.787930 0.744125 0.090 Uiso 0.8995(14) 1 calc R U P A 1
C14 C 0.6770(2) 0.9794(4) 0.82853(19) 0.0880(13) Uani 1 1 d . . . . .
H14A H 0.719874 1.019992 0.851637 0.132 Uiso 1 1 calc R U . . .
H14B H 0.656427 0.921817 0.852442 0.132 Uiso 1 1 calc R U . . .
H14C H 0.642116 1.045357 0.812286 0.132 Uiso 1 1 calc R U . . .
C32 C 0.7763(2) 0.9465(4) 0.47427(16) 0.0706(12) Uani 0.8995(14) 1 d D U P A 1
H32A H 0.806809 0.886408 0.459698 0.106 Uiso 0.8995(14) 1 calc R U P A 1
H32B H 0.804351 1.021593 0.490276 0.106 Uiso 0.8995(14) 1 calc R U P A 1
H32C H 0.736744 0.973398 0.443157 0.106 Uiso 0.8995(14) 1 calc R U P A 1
C11 C 0.7854(3) 0.3392(3) 0.84383(15) 0.0868(14) Uani 1 1 d . . . . .
H11A H 0.769112 0.252272 0.832351 0.130 Uiso 1 1 calc R U . . .
H11B H 0.764713 0.367070 0.875215 0.130 Uiso 1 1 calc R U . . .
H11C H 0.837544 0.339953 0.856269 0.130 Uiso 1 1 calc R U . . .
C31 C 0.6982(2) 0.7748(4) 0.49276(17) 0.0705(12) Uani 0.8995(14) 1 d D U P A 1
H31A H 0.657600 0.810699 0.464967 0.106 Uiso 0.8995(14) 1 calc R U P A 1
H31B H 0.680819 0.728377 0.522104 0.106 Uiso 0.8995(14) 1 calc R U P A 1
H31C H 0.724425 0.715905 0.473529 0.106 Uiso 0.8995(14) 1 calc R U P A 1
C33 C 0.7040(2) 0.9765(5) 0.54626(18) 0.0795(13) Uani 0.8995(14) 1 d D U P A 1
H33A H 0.732602 1.053360 0.558370 0.119 Uiso 0.8995(14) 1 calc R U P A 1
H33B H 0.691024 0.937141 0.579257 0.119 Uiso 0.8995(14) 1 calc R U P A 1
H33C H 0.660614 0.999915 0.518039 0.119 Uiso 0.8995(14) 1 calc R U P A 1
C13 C 0.7267(3) 0.9893(4) 0.7410(2) 0.0968(15) Uani 1 1 d . . . . .
H13A H 0.692012 1.056474 0.725881 0.145 Uiso 1 1 calc R U . . .
H13B H 0.736128 0.938366 0.709484 0.145 Uiso 1 1 calc R U . . .
H13C H 0.771163 1.028456 0.762091 0.145 Uiso 1 1 calc R U . . .
C22 C 0.6221(2) 0.2646(4) 0.60715(19) 0.0909(14) Uani 1 1 d . . . . .
H22A H 0.592642 0.214444 0.576196 0.136 Uiso 1 1 calc R U . . .
H22B H 0.657004 0.208319 0.631499 0.136 Uiso 1 1 calc R U . . .
H22C H 0.647204 0.331624 0.591174 0.136 Uiso 1 1 calc R U . . .
C23 C 0.5352(3) 0.2228(5) 0.6666(2) 0.1139(18) Uani 1 1 d . . . . .
H23A H 0.509169 0.262798 0.692417 0.171 Uiso 1 1 calc R U . . .
H23B H 0.569137 0.160246 0.687655 0.171 Uiso 1 1 calc R U . . .
H23C H 0.501409 0.179607 0.635725 0.171 Uiso 1 1 calc R U . . .
C26 C 0.4063(3) 0.8319(5) 0.6190(3) 0.129(2) Uani 1 1 d . . . . .
H26A H 0.372172 0.813910 0.582962 0.193 Uiso 1 1 calc R U . . .
H26B H 0.409217 0.924488 0.625474 0.193 Uiso 1 1 calc R U . . .
H26C H 0.390586 0.790007 0.650187 0.193 Uiso 1 1 calc R U . . .
C25 C 0.5128(4) 0.8627(5) 0.5784(3) 0.151(3) Uani 1 1 d . . . . .
H25A H 0.559350 0.827277 0.576696 0.226 Uiso 1 1 calc R U . . .
H25B H 0.519027 0.949897 0.593585 0.226 Uiso 1 1 calc R U . . .
H25C H 0.481706 0.864327 0.540028 0.226 Uiso 1 1 calc R U . . .
Si1A Si 0.7660(4) 0.6997(7) 0.5575(3) 0.0374(16) Uani 0.1005(14) 1 d D U P A 2
F1A F 0.6967(7) 0.6653(13) 0.5074(6) 0.042(4) Uani 0.1005(14) 1 d D U P A 2
N3A N 0.8512(9) 0.7838(16) 0.6062(7) 0.035(2) Uani 0.1005(14) 1 d D U P A 2
N4A N 0.7696(11) 0.8615(16) 0.5407(9) 0.040(2) Uani 0.1005(14) 1 d D U P A 2
C29A C 0.8305(12) 0.8908(17) 0.5800(10) 0.037(2) Uani 0.1005(14) 1 d D U P A 2
C34A C 0.871(2) 1.013(2) 0.5864(15) 0.040(2) Uani 0.1005(14) 1 d DG U P A 2
C39A C 0.9144(18) 1.037(3) 0.5492(13) 0.044(3) Uani 0.1005(14) 1 d DG U P A 2
H39A H 0.924649 0.970361 0.525618 0.052 Uiso 0.1005(14) 1 calc R U P A 2
C38A C 0.943(2) 1.158(3) 0.5466(14) 0.047(3) Uani 0.1005(14) 1 d DG U P A 2
H38A H 0.973087 1.174343 0.521177 0.056 Uiso 0.1005(14) 1 calc R U P A 2
C37A C 0.928(3) 1.256(3) 0.5812(17) 0.047(3) Uani 0.1005(14) 1 d DG U P A 2
H37A H 0.947918 1.338561 0.579352 0.057 Uiso 0.1005(14) 1 calc R U P A 2
C36A C 0.885(3) 1.232(3) 0.618(2) 0.048(3) Uani 0.1005(14) 1 d DG U P A 2
H36A H 0.874312 1.298800 0.641967 0.057 Uiso 0.1005(14) 1 calc R U P A 2
C35A C 0.856(3) 1.111(3) 0.6210(18) 0.043(3) Uani 0.1005(14) 1 d DG U P A 2
H35A H 0.825873 1.094818 0.646409 0.051 Uiso 0.1005(14) 1 calc R U P A 2
C30A C 0.9124(11) 0.758(2) 0.6524(9) 0.040(3) Uani 0.1005(14) 1 d D U P A 2
C40A C 0.7174(11) 0.947(2) 0.5023(9) 0.052(3) Uani 0.1005(14) 1 d D U P A 2
C42A C 0.7340(16) 1.090(2) 0.5048(13) 0.064(6) Uani 0.1005(14) 1 d D U P A 2
H42D H 0.726327 1.125238 0.540399 0.096 Uiso 0.1005(14) 1 calc R U P A 2
H42E H 0.702589 1.132728 0.472492 0.096 Uiso 0.1005(14) 1 calc R U P A 2
H42F H 0.783802 1.102592 0.503101 0.096 Uiso 0.1005(14) 1 calc R U P A 2
C41A C 0.6453(12) 0.931(3) 0.5178(14) 0.064(7) Uani 0.1005(14) 1 d D U P A 2
H41D H 0.626956 0.844914 0.507408 0.096 Uiso 0.1005(14) 1 calc R U P A 2
H41E H 0.611646 0.994543 0.497057 0.096 Uiso 0.1005(14) 1 calc R U P A 2
H41F H 0.651253 0.943860 0.558785 0.096 Uiso 0.1005(14) 1 calc R U P A 2
C43A C 0.7106(18) 0.906(3) 0.4410(9) 0.070(6) Uani 0.1005(14) 1 d D U P A 2
H43D H 0.754791 0.925970 0.429371 0.105 Uiso 0.1005(14) 1 calc R U P A 2
H43E H 0.670646 0.950643 0.416289 0.105 Uiso 0.1005(14) 1 calc R U P A 2
H43F H 0.702154 0.813066 0.437840 0.105 Uiso 0.1005(14) 1 calc R U P A 2
C32A C 0.9006(17) 0.811(3) 0.7086(10) 0.061(5) Uani 0.1005(14) 1 d D U P A 2
H32D H 0.887464 0.902037 0.703697 0.091 Uiso 0.1005(14) 1 calc R U P A 2
H32E H 0.944668 0.802837 0.738233 0.091 Uiso 0.1005(14) 1 calc R U P A 2
H32F H 0.862281 0.763750 0.719679 0.091 Uiso 0.1005(14) 1 calc R U P A 2
C31A C 0.9146(15) 0.6113(19) 0.6570(12) 0.050(4) Uani 0.1005(14) 1 d D U P A 2
H31D H 0.867164 0.579180 0.657994 0.075 Uiso 0.1005(14) 1 calc R U P A 2
H31E H 0.948856 0.586078 0.691998 0.075 Uiso 0.1005(14) 1 calc R U P A 2
H31F H 0.929242 0.575154 0.624105 0.075 Uiso 0.1005(14) 1 calc R U P A 2
C33A C 0.9837(12) 0.802(3) 0.6432(13) 0.057(5) Uani 0.1005(14) 1 d D U P A 2
H33D H 0.979011 0.821742 0.602922 0.086 Uiso 0.1005(14) 1 calc R U P A 2
H33E H 1.018889 0.733161 0.654567 0.086 Uiso 0.1005(14) 1 calc R U P A 2
H33F H 0.999354 0.877974 0.666212 0.086 Uiso 0.1005(14) 1 calc R U P A 2
F2A F 0.752(2) 0.406(4) 0.548(2) 0.049(6) Uani 0.1005(14) 1 d D U P A 2
F5A F 0.9008(11) 0.7299(17) 0.5010(8) 0.053(4) Uani 0.1005(14) 1 d D U P A 2
F4A F 0.944(4) 0.549(6) 0.436(3) 0.048(6) Uani 0.1005(14) 1 d D U P A 2
F3A F 0.8074(12) 0.2492(17) 0.4803(9) 0.067(5) Uani 0.1005(14) 1 d D U P A 2
C45A C 0.800(4) 0.456(5) 0.522(4) 0.044(3) Uani 0.1005(14) 1 d D U P A 2
C48A C 0.877(3) 0.607(3) 0.502(2) 0.042(3) Uani 0.1005(14) 1 d D U P A 2
C47A C 0.894(5) 0.520(7) 0.465(4) 0.045(3) Uani 0.1005(14) 1 d D U P A 2
C46A C 0.824(2) 0.374(2) 0.4868(14) 0.049(3) Uani 0.1005(14) 1 d D U P A 2


_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 F1 1.6477(17) . ?
Si1 N3 1.952(2) . ?
Si1 N4 1.792(3) . ?
Si1 C28 1.837(3) . ?
Si1 C44 1.915(3) . ?
F2 C45 1.350(4) . ?
F5 C48 1.354(4) . ?
F4 C47 1.355(4) . ?
N3 C29 1.312(4) . ?
N3 C30 1.481(4) . ?
N4 C29 1.362(4) . ?
N4 C40 1.495(4) . ?
N2 C15 1.445(3) . ?
N2 C2 1.386(4) . ?
N2 B1 1.424(4) . ?
N1 C3 1.434(3) . ?
N1 B1 1.428(4) . ?
N1 C1 1.394(4) . ?
F3 C46 1.341(4) . ?
C27 C28 1.207(4) . ?
C27 B1 1.519(4) . ?
N5 C47 1.301(5) . ?
N5 C46 1.318(4) . ?
N5 C47A 1.308(18) . ?
N5 C46A 1.297(17) . ?
C28 Si1A 1.930(7) . ?
C29 C34 1.482(4) . ?
C44 C45 1.380(4) . ?
C44 C48 1.380(4) . ?
C44 Si1A 2.004(8) . ?
C44 C45A 1.396(18) . ?
C44 C48A 1.379(17) . ?
C45 C46 1.358(5) . ?
C34 C39 1.387(4) . ?
C34 C35 1.392(4) . ?
C3 C4 1.391(4) . ?
C3 C8 1.397(4) . ?
C48 C47 1.364(5) . ?
C4 C5 1.385(4) . ?
C4 C9 1.524(4) . ?
C8 C7 1.403(4) . ?
C8 C12 1.512(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.385(4) . ?
C15 C16 1.401(4) . ?
C15 C20 1.393(4) . ?
C30 C32 1.513(5) . ?
C30 C31 1.513(5) . ?
C30 C33 1.521(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(4) . ?
C16 C17 1.398(4) . ?
C16 C21 1.513(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.369(4) . ?
C6 H6 0.9500 . ?
C9 H9 1.0000 . ?
C9 C10 1.520(4) . ?
C9 C11 1.526(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.339(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.382(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C37 H37 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.376(5) . ?
C18 C19 1.364(5) . ?
C17 H17 0.9500 . ?
C1 H1 0.9500 . ?
C20 C19 1.394(4) . ?
C20 C24 1.508(5) . ?
C12 H12 1.0000 . ?
C12 C14 1.525(5) . ?
C12 C13 1.523(5) . ?
C40 C42 1.526(5) . ?
C40 C41 1.519(5) . ?
C40 C43 1.522(5) . ?
C19 H19 0.9500 . ?
C21 H21 1.0000 . ?
C21 C22 1.507(5) . ?
C21 C23 1.521(5) . ?
C24 H24 1.0000 . ?
C24 C26 1.528(5) . ?
C24 C25 1.499(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
Si1A F1A 1.622(11) . ?
Si1A N3A 1.989(16) . ?
Si1A N4A 1.744(17) . ?
N3A C29A 1.30(2) . ?
N3A C30A 1.450(16) . ?
N4A C29A 1.36(2) . ?
N4A C40A 1.497(16) . ?
C29A C34A 1.488(15) . ?
C34A C39A 1.3900 . ?
C34A C35A 1.3900 . ?
C39A H39A 0.9500 . ?
C39A C38A 1.3900 . ?
C38A H38A 0.9500 . ?
C38A C37A 1.3900 . ?
C37A H37A 0.9500 . ?
C37A C36A 1.3900 . ?
C36A H36A 0.9500 . ?
C36A C35A 1.3900 . ?
C35A H35A 0.9500 . ?
C30A C32A 1.534(18) . ?
C30A C31A 1.537(18) . ?
C30A C33A 1.512(18) . ?
C40A C42A 1.520(18) . ?
C40A C41A 1.530(18) . ?
C40A C43A 1.521(18) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
F2A C45A 1.351(18) . ?
F5A C48A 1.360(17) . ?
F4A C47A 1.355(18) . ?
F3A C46A 1.347(17) . ?
C45A C46A 1.358(18) . ?
C48A C47A 1.366(17) . ?

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
F1 Si1 N3 165.42(10) . . ?
F1 Si1 N4 96.90(10) . . ?
F1 Si1 C28 96.28(11) . . ?
F1 Si1 C44 90.78(10) . . ?
N4 Si1 N3 69.35(11) . . ?
N4 Si1 C28 118.26(12) . . ?
N4 Si1 C44 121.38(12) . . ?
C28 Si1 N3 94.66(11) . . ?
C28 Si1 C44 118.41(12) . . ?
C44 Si1 N3 92.46(11) . . ?
C29 N3 Si1 89.68(17) . . ?
C29 N3 C30 129.5(2) . . ?
C30 N3 Si1 140.31(19) . . ?
C29 N4 Si1 95.15(18) . . ?
C29 N4 C40 132.2(2) . . ?
C40 N4 Si1 132.6(2) . . ?
C2 N2 C15 120.4(2) . . ?
C2 N2 B1 108.2(2) . . ?
B1 N2 C15 131.4(2) . . ?
B1 N1 C3 129.5(2) . . ?
C1 N1 C3 122.3(2) . . ?
C1 N1 B1 108.1(2) . . ?
C28 C27 B1 171.7(3) . . ?
C47 N5 C46 115.9(3) . . ?
C46A N5 C47A 113(3) . . ?
C27 C28 Si1 167.2(2) . . ?
C27 C28 Si1A 145.9(3) . . ?
N3 C29 Si1 56.31(14) . . ?
N3 C29 N4 105.8(2) . . ?
N3 C29 C34 126.6(3) . . ?
N4 C29 Si1 49.52(14) . . ?
N4 C29 C34 127.6(3) . . ?
C34 C29 Si1 177.1(2) . . ?
C45 C44 Si1 122.1(2) . . ?
C45 C44 C48 113.3(3) . . ?
C48 C44 Si1 123.6(2) . . ?
C45A C44 Si1A 110(3) . . ?
C48A C44 Si1A 120.0(19) . . ?
C48A C44 C45A 111.9(16) . . ?
F2 C45 C44 120.1(3) . . ?
F2 C45 C46 117.9(4) . . ?
C46 C45 C44 122.0(3) . . ?
C39 C34 C29 120.9(3) . . ?
C39 C34 C35 119.8(3) . . ?
C35 C34 C29 119.4(3) . . ?
C4 C3 N1 119.0(2) . . ?
C4 C3 C8 122.8(3) . . ?
C8 C3 N1 118.2(2) . . ?
F5 C48 C44 120.6(3) . . ?
F5 C48 C47 118.3(3) . . ?
C47 C48 C44 121.0(3) . . ?
C3 C4 C9 121.3(3) . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C9 121.3(3) . . ?
F4 C47 C48 119.0(4) . . ?
N5 C47 F4 116.5(4) . . ?
N5 C47 C48 124.4(3) . . ?
C3 C8 C7 117.4(3) . . ?
C3 C8 C12 122.8(3) . . ?
C7 C8 C12 119.9(3) . . ?
C34 C39 H39 119.9 . . ?
C38 C39 C34 120.1(3) . . ?
C38 C39 H39 119.9 . . ?
C16 C15 N2 117.6(3) . . ?
C20 C15 N2 119.2(3) . . ?
C20 C15 C16 123.1(3) . . ?
N3 C30 C32 112.4(3) . . ?
N3 C30 C31 106.9(3) . . ?
N3 C30 C33 110.4(3) . . ?
C32 C30 C33 110.3(3) . . ?
C31 C30 C32 108.1(3) . . ?
C31 C30 C33 108.5(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(3) . . ?
C36 C35 H35 120.2 . . ?
C15 C16 C21 122.7(3) . . ?
C17 C16 C15 116.5(3) . . ?
C17 C16 C21 120.9(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 H7 119.7 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6 119.7 . . ?
C4 C9 H9 107.9 . . ?
C4 C9 C11 112.4(3) . . ?
C10 C9 C4 111.3(3) . . ?
C10 C9 H9 107.9 . . ?
C10 C9 C11 109.3(3) . . ?
C11 C9 H9 107.9 . . ?
N2 C2 H2 125.1 . . ?
C1 C2 N2 109.7(3) . . ?
C1 C2 H2 125.1 . . ?
F3 C46 C45 119.4(3) . . ?
N5 C46 F3 117.2(3) . . ?
N5 C46 C45 123.3(3) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.0(3) . . ?
C37 C38 H38 120.0 . . ?
N2 B1 N1 105.0(2) . . ?
N2 B1 C27 130.3(2) . . ?
N1 B1 C27 124.7(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 H36 119.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.3(3) . . ?
C36 C37 H37 119.9 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.3(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.5(3) . . ?
C18 C17 H17 119.3 . . ?
N1 C1 H1 125.5 . . ?
C2 C1 N1 109.0(3) . . ?
C2 C1 H1 125.5 . . ?
C15 C20 C19 117.1(3) . . ?
C15 C20 C24 122.1(3) . . ?
C19 C20 C24 120.8(3) . . ?
C8 C12 H12 107.5 . . ?
C8 C12 C14 112.0(3) . . ?
C8 C12 C13 110.6(3) . . ?
C14 C12 H12 107.5 . . ?
C13 C12 H12 107.5 . . ?
C13 C12 C14 111.4(3) . . ?
N4 C40 C42 113.8(3) . . ?
N4 C40 C41 108.1(3) . . ?
N4 C40 C43 107.6(3) . . ?
C41 C40 C42 109.4(3) . . ?
C41 C40 C43 110.7(3) . . ?
C43 C40 C42 107.2(3) . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C16 C21 H21 107.3 . . ?
C16 C21 C23 110.9(3) . . ?
C22 C21 C16 113.3(3) . . ?
C22 C21 H21 107.3 . . ?
C22 C21 C23 110.5(4) . . ?
C23 C21 H21 107.3 . . ?
C20 C24 H24 107.6 . . ?
C20 C24 C26 112.2(3) . . ?
C26 C24 H24 107.6 . . ?
C25 C24 C20 110.7(3) . . ?
C25 C24 H24 107.6 . . ?
C25 C24 C26 110.9(4) . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 Si1A C44 110.0(3) . . ?
C28 Si1A N3A 85.4(6) . . ?
F1A Si1A C28 106.4(7) . . ?
F1A Si1A C44 98.4(6) . . ?
F1A Si1A N3A 164.5(8) . . ?
F1A Si1A N4A 96.4(8) . . ?
N3A Si1A C44 86.4(6) . . ?
N4A Si1A C28 119.0(9) . . ?
N4A Si1A C44 121.6(9) . . ?
N4A Si1A N3A 68.8(8) . . ?
C29A N3A Si1A 88.5(11) . . ?
C29A N3A C30A 129.6(16) . . ?
C30A N3A Si1A 141.9(14) . . ?
C29A N4A Si1A 97.4(12) . . ?
C29A N4A C40A 130.1(16) . . ?
C40A N4A Si1A 131.9(14) . . ?
N3A C29A Si1A 57.9(9) . . ?
N3A C29A N4A 105.3(14) . . ?
N3A C29A C34A 127(2) . . ?
N4A C29A Si1A 47.4(8) . . ?
N4A C29A C34A 128(2) . . ?
C34A C29A Si1A 172.8(18) . . ?
C39A C34A C29A 117.7(19) . . ?
C39A C34A C35A 120.0 . . ?
C35A C34A C29A 121(2) . . ?
C34A C39A H39A 120.0 . . ?
C34A C39A C38A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A C39A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
N3A C30A C32A 110.7(18) . . ?
N3A C30A C31A 104.2(16) . . ?
N3A C30A C33A 115.9(18) . . ?
C32A C30A C31A 107.8(18) . . ?
C33A C30A C32A 110.3(19) . . ?
C33A C30A C31A 107.5(18) . . ?
N4A C40A C42A 117.2(17) . . ?
N4A C40A C41A 107.5(18) . . ?
N4A C40A C43A 109.0(17) . . ?
C42A C40A C41A 107.0(19) . . ?
C42A C40A C43A 106.8(19) . . ?
C43A C40A C41A 109.2(19) . . ?
C40A C42A H42D 109.5 . . ?
C40A C42A H42E 109.5 . . ?
C40A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40A C43A H43D 109.5 . . ?
C40A C43A H43E 109.5 . . ?
C40A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C30A C32A H32D 109.5 . . ?
C30A C32A H32E 109.5 . . ?
C30A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C30A C33A H33D 109.5 . . ?
C30A C33A H33E 109.5 . . ?
C30A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
F2A C45A C44 123(2) . . ?
F2A C45A C46A 115(2) . . ?
C46A C45A C44 121(2) . . ?
F5A C48A C44 120.7(17) . . ?
F5A C48A C47A 119(2) . . ?
C47A C48A C44 120(2) . . ?
N5 C47A F4A 116(3) . . ?
N5 C47A C48A 124(2) . . ?
F4A C47A C48A 119(3) . . ?
N5 C46A F3A 112.2(16) . . ?
N5 C46A C45A 122(2) . . ?
F3A C46A C45A 125.4(19) . . ?

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 N3 C29 N4 0.6(2) . . . . ?
Si1 N3 C29 C34 179.9(3) . . . . ?
Si1 N3 C30 C32 -130.2(3) . . . . ?
Si1 N3 C30 C31 -11.7(5) . . . . ?
Si1 N3 C30 C33 106.2(4) . . . . ?
Si1 N4 C29 N3 -0.6(2) . . . . ?
Si1 N4 C29 C34 -180.0(3) . . . . ?
Si1 N4 C40 C42 -172.8(3) . . . . ?
Si1 N4 C40 C41 65.4(4) . . . . ?
Si1 N4 C40 C43 -54.2(4) . . . . ?
Si1 C44 C45 F2 9.4(11) . . . . ?
Si1 C44 C45 C46 -171.3(6) . . . . ?
Si1 C44 C48 F5 -9.9(5) . . . . ?
Si1 C44 C48 C47 168.6(7) . . . . ?
F1 Si1 N4 C29 175.45(18) . . . . ?
F1 Si1 N4 C40 -5.2(3) . . . . ?
F1 Si1 C28 C27 38.5(11) . . . . ?
F2 C45 C46 F3 0.2(11) . . . . ?
F2 C45 C46 N5 -176.8(6) . . . . ?
F5 C48 C47 F4 0.3(14) . . . . ?
F5 C48 C47 N5 -180.0(9) . . . . ?
N3 Si1 N4 C29 0.45(17) . . . . ?
N3 Si1 N4 C40 179.8(3) . . . . ?
N3 Si1 C28 C27 -131.8(11) . . . . ?
N3 C29 C34 C39 92.7(4) . . . . ?
N3 C29 C34 C35 -88.0(4) . . . . ?
N4 Si1 C28 C27 -62.8(11) . . . . ?
N4 C29 C34 C39 -88.1(4) . . . . ?
N4 C29 C34 C35 91.3(4) . . . . ?
N2 C15 C16 C17 177.4(3) . . . . ?
N2 C15 C16 C21 -2.2(4) . . . . ?
N2 C15 C20 C19 -176.6(3) . . . . ?
N2 C15 C20 C24 5.6(5) . . . . ?
N2 C2 C1 N1 -0.9(4) . . . . ?
N1 C3 C4 C5 179.8(3) . . . . ?
N1 C3 C4 C9 0.3(4) . . . . ?
N1 C3 C8 C7 179.9(3) . . . . ?
N1 C3 C8 C12 -0.9(4) . . . . ?
C28 Si1 N4 C29 -83.6(2) . . . . ?
C28 Si1 N4 C40 95.8(3) . . . . ?
C28 Si1A N4A C29A 71.1(18) . . . . ?
C28 Si1A N4A C40A -100(2) . . . . ?
C29 N3 C30 C32 60.9(4) . . . . ?
C29 N3 C30 C31 179.4(3) . . . . ?
C29 N3 C30 C33 -62.8(4) . . . . ?
C29 N4 C40 C42 6.4(5) . . . . ?
C29 N4 C40 C41 -115.4(4) . . . . ?
C29 N4 C40 C43 125.0(3) . . . . ?
C29 C34 C39 C38 179.5(4) . . . . ?
C29 C34 C35 C36 -179.9(3) . . . . ?
C44 Si1 N4 C29 80.3(2) . . . . ?
C44 Si1 N4 C40 -100.3(3) . . . . ?
C44 Si1 C28 C27 132.8(11) . . . . ?
C44 C45 C46 F3 -179.2(6) . . . . ?
C44 C45 C46 N5 3.8(12) . . . . ?
C44 C48 C47 F4 -178.2(8) . . . . ?
C44 C48 C47 N5 1.5(16) . . . . ?
C44 Si1A N4A C29A -72.1(19) . . . . ?
C44 Si1A N4A C40A 116(2) . . . . ?
C44 C45A C46A N5 -28(11) . . . . ?
C44 C45A C46A F3A 162(6) . . . . ?
C44 C48A C47A N5 19(16) . . . . ?
C44 C48A C47A F4A -171(9) . . . . ?
C45 C44 C48 F5 -178.9(6) . . . . ?
C45 C44 C48 C47 -0.4(9) . . . . ?
C34 C39 C38 C37 0.0(5) . . . . ?
C34 C35 C36 C37 0.8(5) . . . . ?
C3 N1 B1 N2 177.2(3) . . . . ?
C3 N1 B1 C27 -0.9(5) . . . . ?
C3 N1 C1 C2 -177.1(3) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C3 C4 C9 C10 98.5(3) . . . . ?
C3 C4 C9 C11 -138.5(3) . . . . ?
C3 C8 C7 C6 0.2(5) . . . . ?
C3 C8 C12 C14 121.2(3) . . . . ?
C3 C8 C12 C13 -113.8(4) . . . . ?
C48 C44 C45 F2 178.6(7) . . . . ?
C48 C44 C45 C46 -2.1(11) . . . . ?
C4 C3 C8 C7 0.2(4) . . . . ?
C4 C3 C8 C12 179.4(3) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C47 N5 C46 F3 -179.6(8) . . . . ?
C47 N5 C46 C45 -2.6(10) . . . . ?
C8 C3 C4 C5 -0.4(4) . . . . ?
C8 C3 C4 C9 -180.0(3) . . . . ?
C8 C7 C6 C5 -0.4(5) . . . . ?
C39 C34 C35 C36 -0.5(5) . . . . ?
C39 C38 C37 C36 0.3(5) . . . . ?
C15 N2 C2 C1 177.0(3) . . . . ?
C15 N2 B1 N1 -175.9(3) . . . . ?
C15 N2 B1 C27 2.1(5) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C15 C16 C21 C22 -121.9(4) . . . . ?
C15 C16 C21 C23 113.2(4) . . . . ?
C15 C20 C19 C18 -1.2(5) . . . . ?
C15 C20 C24 C26 -130.7(4) . . . . ?
C15 C20 C24 C25 104.7(5) . . . . ?
C30 N3 C29 Si1 173.0(3) . . . . ?
C30 N3 C29 N4 173.6(3) . . . . ?
C30 N3 C29 C34 -7.1(5) . . . . ?
C5 C4 C9 C10 -81.0(4) . . . . ?
C5 C4 C9 C11 42.0(4) . . . . ?
C35 C34 C39 C38 0.1(5) . . . . ?
C35 C36 C37 C38 -0.6(5) . . . . ?
C16 C15 C20 C19 1.0(5) . . . . ?
C16 C15 C20 C24 -176.8(3) . . . . ?
C7 C8 C12 C14 -59.7(4) . . . . ?
C7 C8 C12 C13 65.3(4) . . . . ?
C9 C4 C5 C6 179.8(3) . . . . ?
C2 N2 C15 C16 -91.4(4) . . . . ?
C2 N2 C15 C20 86.4(4) . . . . ?
C2 N2 B1 N1 0.2(3) . . . . ?
C2 N2 B1 C27 178.2(3) . . . . ?
C46 N5 C47 F4 179.8(8) . . . . ?
C46 N5 C47 C48 0.0(15) . . . . ?
B1 N2 C15 C16 84.3(4) . . . . ?
B1 N2 C15 C20 -97.9(4) . . . . ?
B1 N2 C2 C1 0.4(4) . . . . ?
B1 N1 C3 C4 -87.7(4) . . . . ?
B1 N1 C3 C8 92.6(4) . . . . ?
B1 N1 C1 C2 1.0(4) . . . . ?
C17 C16 C21 C22 58.6(4) . . . . ?
C17 C16 C21 C23 -66.3(4) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
C1 N1 C3 C4 90.0(3) . . . . ?
C1 N1 C3 C8 -89.8(3) . . . . ?
C1 N1 B1 N2 -0.7(3) . . . . ?
C1 N1 B1 C27 -178.9(3) . . . . ?
C20 C15 C16 C17 -0.3(4) . . . . ?
C20 C15 C16 C21 -179.8(3) . . . . ?
C12 C8 C7 C6 -179.0(3) . . . . ?
C40 N4 C29 Si1 -179.4(4) . . . . ?
C40 N4 C29 N3 180.0(3) . . . . ?
C40 N4 C29 C34 0.6(5) . . . . ?
C19 C18 C17 C16 0.1(5) . . . . ?
C19 C20 C24 C26 51.6(5) . . . . ?
C19 C20 C24 C25 -73.0(5) . . . . ?
C21 C16 C17 C18 179.2(3) . . . . ?
C24 C20 C19 C18 176.7(3) . . . . ?
Si1A C44 C45A F2A -41(10) . . . . ?
Si1A C44 C45A C46A 155(7) . . . . ?
Si1A C44 C48A F5A 31(6) . . . . ?
Si1A C44 C48A C47A -145(7) . . . . ?
Si1A N3A C29A N4A -1(2) . . . . ?
Si1A N3A C29A C34A -173(2) . . . . ?
Si1A N3A C30A C32A -104(3) . . . . ?
Si1A N3A C30A C31A 12(3) . . . . ?
Si1A N3A C30A C33A 130(2) . . . . ?
Si1A N4A C29A N3A 1(2) . . . . ?
Si1A N4A C29A C34A 173(2) . . . . ?
Si1A N4A C40A C42A 171(2) . . . . ?
Si1A N4A C40A C41A 51(3) . . . . ?
Si1A N4A C40A C43A -68(3) . . . . ?
F1A Si1A N4A C29A -176.1(17) . . . . ?
F1A Si1A N4A C40A 12(2) . . . . ?
N3A Si1A N4A C29A -0.7(16) . . . . ?
N3A Si1A N4A C40A -172(3) . . . . ?
N3A C29A C34A C39A 92(3) . . . . ?
N3A C29A C34A C35A -99(3) . . . . ?
N4A C29A C34A C39A -78(4) . . . . ?
N4A C29A C34A C35A 90(3) . . . . ?
C29A N3A C30A C32A 74(3) . . . . ?
C29A N3A C30A C31A -170(3) . . . . ?
C29A N3A C30A C33A -53(3) . . . . ?
C29A N4A C40A C42A 2(4) . . . . ?
C29A N4A C40A C41A -118(3) . . . . ?
C29A N4A C40A C43A 123(3) . . . . ?
C29A C34A C39A C38A 169(3) . . . . ?
C29A C34A C35A C36A -168(3) . . . . ?
C34A C39A C38A C37A 0.0 . . . . ?
C39A C34A C35A C36A 0.0 . . . . ?
C39A C38A C37A C36A 0.0 . . . . ?
C38A C37A C36A C35A 0.0 . . . . ?
C37A C36A C35A C34A 0.0 . . . . ?
C35A C34A C39A C38A 0.0 . . . . ?
C30A N3A C29A Si1A -178(3) . . . . ?
C30A N3A C29A N4A -179(2) . . . . ?
C30A N3A C29A C34A 9(4) . . . . ?
C40A N4A C29A Si1A 172(3) . . . . ?
C40A N4A C29A N3A 173(2) . . . . ?
C40A N4A C29A C34A -15(4) . . . . ?
F2A C45A C46A N5 166(6) . . . . ?
F2A C45A C46A F3A -4(11) . . . . ?
F5A C48A C47A N5 -158(9) . . . . ?
F5A C48A C47A F4A 12(15) . . . . ?
C45A C44 C48A F5A 163(6) . . . . ?
C45A C44 C48A C47A -14(10) . . . . ?
C48A C44 C45A F2A -177(8) . . . . ?
C48A C44 C45A C46A 18(10) . . . . ?
C47A N5 C46A F3A -160(7) . . . . ?
C47A N5 C46A C45A 30(9) . . . . ?
C46A N5 C47A F4A 164(8) . . . . ?
C46A N5 C47A C48A -25(14) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
