# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 
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data_ga_210123a_a
_database_code_depnum_ccdc_archive 'CCDC 2209437'
loop_
_audit_author_name
_audit_author_address
'Jiamin Cai'
;Fudan University
China
;
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-02-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H58 B N8 O Si3 Y, [+ solvents]'
_chemical_formula_sum            'C38 H58 B N8 O Si3 Y'
_chemical_formula_weight         826.91
_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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 '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                   9.7167(6)
_cell_length_b                   10.5316(7)
_cell_length_c                   22.2080(13)
_cell_angle_alpha                87.551(2)
_cell_angle_beta                 82.318(2)
_cell_angle_gamma                84.784(2)
_cell_volume                     2241.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9637
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      53
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.606
_exptl_absorpt_coefficient_mu    1.917
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1375 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.8030.
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    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67949
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        52.995
_diffrn_reflns_theta_max         52.995
_diffrn_reflns_theta_min         3.496
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1999426
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.91
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7706
_reflns_number_total             7944
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       0.0113(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         7944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.229
_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)+(0.0701P)²+1.7792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1253
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups,
  All Si(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H16C)=Sof(H16D)=Sof(C17B)=Sof(H17C)=Sof(H17D)=1-FVAR(1)
 Sof(H16A)=Sof(H16B)=Sof(C17A)=Sof(H17A)=Sof(H17B)=FVAR(1)
 Sof(C18B)=Sof(H18C)=Sof(H18D)=Sof(H19C)=Sof(H19D)=1-FVAR(2)
 Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H19A)=Sof(H19B)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C25(H25), B1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C16(H16C,H16D), C17A(H17A,H17B), C17B(H17C,H17D), C18A(H18A,
 H18B), C18B(H18C,H18D), C19(H19A,H19B), C19(H19C,H19D)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C13(H13), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
3.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_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
Y1 Y 0.40627(2) 0.66533(2) 0.77204(2) 0.01975(12) Uani 1 1 d . . . . .
Si1 Si 0.48141(8) 0.38103(7) 0.86932(3) 0.02797(19) Uani 1 1 d . . . . .
Si2 Si 0.57591(7) 0.41760(7) 0.73454(3) 0.02321(18) Uani 1 1 d . . . . .
Si3 Si 0.16084(8) 0.65474(8) 0.66213(4) 0.0307(2) Uani 1 1 d . . . . .
H3A H 0.068(4) 0.685(3) 0.7127(16) 0.037 Uiso 1 1 d . U . . .
H3B H 0.147(4) 0.771(3) 0.6233(16) 0.037 Uiso 1 1 d . U . . .
O1 O 0.5998(2) 0.80229(19) 0.75236(10) 0.0309(4) Uani 1 1 d . . . . .
N1 N 0.3121(2) 0.8288(2) 0.90242(10) 0.0246(5) Uani 1 1 d . . . . .
N2 N 0.4218(2) 0.7571(2) 0.87162(10) 0.0247(5) Uani 1 1 d . . . . .
N3 N 0.1218(2) 0.7051(2) 0.87503(10) 0.0236(5) Uani 1 1 d . . . . .
N4 N 0.1760(2) 0.6286(2) 0.82737(10) 0.0239(5) Uani 1 1 d . . . . .
N5 N 0.1727(2) 0.9142(2) 0.81893(10) 0.0239(5) Uani 1 1 d . . . . .
N6 N 0.2651(2) 0.8776(2) 0.76907(10) 0.0248(5) Uani 1 1 d . . . . .
N7 N 0.4911(2) 0.4695(2) 0.80259(10) 0.0235(5) Uani 1 1 d . . . . .
N8 N 0.3208(2) 0.6099(2) 0.68386(10) 0.0248(5) Uani 1 1 d . . . . .
C1 C 0.0242(3) 0.6451(3) 0.91194(13) 0.0275(6) Uani 1 1 d . . . . .
C2 C 0.0113(3) 0.5302(3) 0.88725(14) 0.0299(6) Uani 1 1 d . . . . .
H2 H -0.050411 0.468210 0.902861 0.036 Uiso 1 1 calc R U . . .
C3 C 0.1073(3) 0.5231(3) 0.83447(13) 0.0270(6) Uani 1 1 d . . . . .
C4 C -0.0475(3) 0.6998(3) 0.97033(14) 0.0380(7) Uani 1 1 d . . . . .
H4A H 0.022500 0.721629 0.995214 0.057 Uiso 1 1 calc R U . . .
H4B H -0.104845 0.636684 0.992482 0.057 Uiso 1 1 calc R U . . .
H4C H -0.106875 0.776697 0.961453 0.057 Uiso 1 1 calc R U . . .
C5 C 0.1330(3) 0.4202(3) 0.78942(15) 0.0348(7) Uani 1 1 d . . . . .
H5A H 0.076647 0.441612 0.756348 0.052 Uiso 1 1 calc R U . . .
H5B H 0.107199 0.339385 0.809376 0.052 Uiso 1 1 calc R U . . .
H5C H 0.231917 0.411847 0.772862 0.052 Uiso 1 1 calc R U . . .
C6 C -0.0085(4) 1.0914(3) 0.85116(16) 0.0422(8) Uani 1 1 d . . . . .
H6A H -0.078832 1.032832 0.866648 0.063 Uiso 1 1 calc R U . . .
H6B H -0.053295 1.166036 0.831361 0.063 Uiso 1 1 calc R U . . .
H6C H 0.035769 1.118783 0.884980 0.063 Uiso 1 1 calc R U . . .
C7 C 0.0995(3) 1.0248(3) 0.80609(14) 0.0284(6) Uani 1 1 d . . . . .
C8 C 0.1452(3) 1.0618(3) 0.74698(14) 0.0318(6) Uani 1 1 d . . . . .
H8 H 0.113068 1.135991 0.725334 0.038 Uiso 1 1 calc R U . . .
C9 C 0.2483(3) 0.9679(3) 0.72566(13) 0.0276(6) Uani 1 1 d . . . . .
C10 C 0.3354(4) 0.9637(3) 0.66501(14) 0.0358(7) Uani 1 1 d . . . . .
H10A H 0.383751 1.041783 0.657853 0.054 Uiso 1 1 calc R U . . .
H10B H 0.275625 0.957172 0.633269 0.054 Uiso 1 1 calc R U . . .
H10C H 0.404169 0.889502 0.664079 0.054 Uiso 1 1 calc R U . . .
C11 C 0.2531(4) 0.9540(3) 0.99691(15) 0.0407(8) Uani 1 1 d . . . . .
H11A H 0.222055 1.033498 0.976310 0.061 Uiso 1 1 calc R U . . .
H11B H 0.301326 0.973629 1.030977 0.061 Uiso 1 1 calc R U . . .
H11C H 0.172187 0.907261 1.012206 0.061 Uiso 1 1 calc R U . . .
C12 C 0.3506(3) 0.8738(3) 0.95300(13) 0.0290(6) Uani 1 1 d . . . . .
C13 C 0.4876(3) 0.8305(3) 0.95551(13) 0.0317(6) Uani 1 1 d . . . . .
H13 H 0.543179 0.846926 0.985929 0.038 Uiso 1 1 calc R U . . .
C14 C 0.5279(3) 0.7578(3) 0.90433(13) 0.0286(6) Uani 1 1 d . . . . .
C15 C 0.6645(3) 0.6843(3) 0.88589(15) 0.0371(7) Uani 1 1 d . . . . .
H15A H 0.656332 0.630192 0.851946 0.056 Uiso 1 1 calc R U . . .
H15B H 0.691193 0.630786 0.920347 0.056 Uiso 1 1 calc R U . . .
H15C H 0.735714 0.743687 0.873252 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5906(4) 0.9353(3) 0.76983(19) 0.0433(8) Uani 1 1 d . . . . .
H16A H 0.571367 0.992309 0.734761 0.052 Uiso 0.374(16) 1 calc R U P A 1
H16B H 0.513124 0.951109 0.803150 0.052 Uiso 0.374(16) 1 calc R U P A 1
H16C H 0.581817 0.940726 0.814596 0.052 Uiso 0.626(16) 1 calc R U P A 2
H16D H 0.508475 0.983655 0.755310 0.052 Uiso 0.626(16) 1 calc R U P A 2
C17A C 0.7159(9) 0.9612(9) 0.7889(6) 0.038(3) Uani 0.374(16) 1 d . . P A 1
H17A H 0.714630 0.943552 0.833148 0.045 Uiso 0.374(16) 1 calc R U P A 1
H17B H 0.734939 1.051217 0.779619 0.045 Uiso 0.374(16) 1 calc R U P A 1
C17B C 0.7222(7) 0.9880(7) 0.7407(7) 0.076(4) Uani 0.626(16) 1 d . . P A 2
H17C H 0.702818 1.045492 0.705839 0.091 Uiso 0.626(16) 1 calc R U P A 2
H17D H 0.760819 1.037692 0.770395 0.091 Uiso 0.626(16) 1 calc R U P A 2
C18A C 0.8274(10) 0.8671(12) 0.7510(6) 0.054(3) Uani 0.70(4) 1 d . . P A 1
H18A H 0.877606 0.913012 0.716180 0.065 Uiso 0.70(4) 1 calc R U P A 1
H18B H 0.896131 0.827380 0.776829 0.065 Uiso 0.70(4) 1 calc R U P A 1
C18B C 0.822(4) 0.882(3) 0.720(4) 0.13(2) Uani 0.30(4) 1 d . . P A 2
H18C H 0.901071 0.874856 0.744106 0.159 Uiso 0.30(4) 1 calc R U P A 2
H18D H 0.858029 0.895501 0.676668 0.159 Uiso 0.30(4) 1 calc R U P A 2
C19 C 0.7449(3) 0.7669(3) 0.72903(16) 0.0379(7) Uani 1 1 d . . . . .
H19A H 0.757549 0.766387 0.684062 0.046 Uiso 0.70(4) 1 calc R U P A 1
H19B H 0.775433 0.681096 0.744843 0.046 Uiso 0.70(4) 1 calc R U P A 1
H19C H 0.750157 0.723964 0.689899 0.046 Uiso 0.30(4) 1 calc R U P A 2
H19D H 0.787597 0.706743 0.758132 0.046 Uiso 0.30(4) 1 calc R U P A 2
C20 C 0.3795(3) 0.4669(3) 0.93505(13) 0.0335(7) Uani 1 1 d . . . . .
H20A H 0.427399 0.540812 0.943602 0.050 Uiso 1 1 calc R U . . .
H20B H 0.371489 0.409200 0.970906 0.050 Uiso 1 1 calc R U . . .
H20C H 0.286242 0.495759 0.925093 0.050 Uiso 1 1 calc R U . . .
C21 C 0.6588(4) 0.3306(4) 0.89218(17) 0.0509(9) Uani 1 1 d . . . . .
H21A H 0.698068 0.253199 0.870987 0.076 Uiso 1 1 calc R U . . .
H21B H 0.650120 0.313482 0.936186 0.076 Uiso 1 1 calc R U . . .
H21C H 0.720385 0.399017 0.881254 0.076 Uiso 1 1 calc R U . . .
C22 C 0.3973(6) 0.2285(4) 0.86682(18) 0.0617(12) Uani 1 1 d . . . . .
H22A H 0.296667 0.247493 0.866877 0.093 Uiso 1 1 calc R U . . .
H22B H 0.414552 0.174351 0.902500 0.093 Uiso 1 1 calc R U . . .
H22C H 0.436699 0.183826 0.829788 0.093 Uiso 1 1 calc R U . . .
C23 C 0.7673(3) 0.3739(3) 0.73454(15) 0.0390(7) Uani 1 1 d . . . . .
H23A H 0.811461 0.359571 0.692799 0.058 Uiso 1 1 calc R U . . .
H23B H 0.781248 0.295934 0.759449 0.058 Uiso 1 1 calc R U . . .
H23C H 0.809154 0.443510 0.751374 0.058 Uiso 1 1 calc R U . . .
C24 C 0.5023(4) 0.2781(3) 0.70412(15) 0.0382(7) Uani 1 1 d . . . . .
H24A H 0.502585 0.206944 0.734050 0.057 Uiso 1 1 calc R U . . .
H24B H 0.559386 0.251761 0.666217 0.057 Uiso 1 1 calc R U . . .
H24C H 0.406480 0.302751 0.696240 0.057 Uiso 1 1 calc R U . . .
C25 C 0.5652(3) 0.5511(3) 0.67631(12) 0.0252(6) Uani 1 1 d . . . . .
H25 H 0.654804 0.589240 0.661939 0.030 Uiso 1 1 calc R U . . .
C26 C 0.4511(3) 0.6043(2) 0.65085(12) 0.0232(5) Uani 1 1 d . . . . .
C27 C 0.4731(3) 0.6639(3) 0.58755(12) 0.0267(6) Uani 1 1 d . . . . .
C28 C 0.4008(3) 0.6272(3) 0.54218(14) 0.0358(7) Uani 1 1 d . . . . .
H28 H 0.332752 0.567551 0.551572 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4270(4) 0.6769(4) 0.48326(15) 0.0472(9) Uani 1 1 d . . . . .
H29 H 0.377935 0.649692 0.452545 0.057 Uiso 1 1 calc R U . . .
C30 C 0.5230(4) 0.7648(4) 0.46899(15) 0.0532(10) Uani 1 1 d . . . . .
H30 H 0.539703 0.799088 0.428673 0.064 Uiso 1 1 calc R U . . .
C31 C 0.5956(5) 0.8035(4) 0.51385(16) 0.0582(11) Uani 1 1 d . . . . .
H31 H 0.661555 0.865031 0.504464 0.070 Uiso 1 1 calc R U . . .
C32 C 0.5713(4) 0.7518(4) 0.57241(14) 0.0419(8) Uani 1 1 d . . . . .
H32 H 0.622694 0.776991 0.602720 0.050 Uiso 1 1 calc R U . . .
C33 C 0.0828(3) 0.5307(3) 0.62248(13) 0.0323(6) Uani 1 1 d . . . . .
C34 C -0.0356(3) 0.5675(3) 0.59429(14) 0.0360(7) Uani 1 1 d . . . . .
H34 H -0.071804 0.654370 0.594585 0.043 Uiso 1 1 calc R U . . .
C35 C -0.1007(4) 0.4799(4) 0.56602(15) 0.0472(9) Uani 1 1 d . . . . .
H35 H -0.181618 0.506715 0.547504 0.057 Uiso 1 1 calc R U . . .
C36 C -0.0490(4) 0.3544(4) 0.56464(17) 0.0529(10) Uani 1 1 d . . . . .
H36 H -0.093462 0.294379 0.544894 0.064 Uiso 1 1 calc R U . . .
C37 C 0.0677(4) 0.3154(4) 0.59191(19) 0.0532(9) Uani 1 1 d . . . . .
H37 H 0.103508 0.228436 0.591126 0.064 Uiso 1 1 calc R U . . .
C38 C 0.1329(4) 0.4035(3) 0.62059(16) 0.0424(8) Uani 1 1 d . . . . .
H38 H 0.213302 0.375816 0.639249 0.051 Uiso 1 1 calc R U . . .
B1 B 0.1675(3) 0.8394(3) 0.88050(14) 0.0245(6) Uani 1 1 d . . . . .
H1 H 0.098964 0.886467 0.911159 0.029 Uiso 1 1 calc R U . . .


_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
Y1 Si2 3.0420(7) . ?
Y1 O1 2.4554(19) . ?
Y1 N2 2.479(2) . ?
Y1 N4 2.460(2) . ?
Y1 N6 2.518(2) . ?
Y1 N7 2.262(2) . ?
Y1 N8 2.342(2) . ?
Y1 C25 2.712(3) . ?
Y1 C26 2.762(3) . ?
Si1 N7 1.713(2) . ?
Si1 C20 1.869(3) . ?
Si1 C21 1.885(4) . ?
Si1 C22 1.874(4) . ?
Si2 N7 1.708(2) . ?
Si2 C23 1.874(3) . ?
Si2 C24 1.880(3) . ?
Si2 C25 1.874(3) . ?
Si3 H3A 1.37(4) . ?
Si3 H3B 1.48(3) . ?
Si3 N8 1.709(2) . ?
Si3 C33 1.875(3) . ?
O1 C16 1.461(4) . ?
O1 C19 1.456(4) . ?
N1 N2 1.370(3) . ?
N1 C12 1.347(4) . ?
N1 B1 1.541(4) . ?
N2 C14 1.339(4) . ?
N3 N4 1.376(3) . ?
N3 C1 1.352(4) . ?
N3 B1 1.535(4) . ?
N4 C3 1.340(4) . ?
N5 N6 1.374(3) . ?
N5 C7 1.349(4) . ?
N5 B1 1.546(4) . ?
N6 C9 1.340(4) . ?
N8 C26 1.373(4) . ?
C1 C2 1.372(4) . ?
C1 C4 1.499(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(4) . ?
C3 C5 1.488(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C7 1.497(4) . ?
C7 C8 1.380(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(4) . ?
C9 C10 1.492(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.496(4) . ?
C12 C13 1.375(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(4) . ?
C14 C15 1.491(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17A 1.395(9) . ?
C16 C17B 1.496(8) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.581(14) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18B 1.45(4) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19 1.515(11) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B C19 1.48(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.375(4) . ?
C26 C27 1.512(4) . ?
C27 C28 1.389(4) . ?
C27 C32 1.388(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.372(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.398(4) . ?
C33 C38 1.383(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.371(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(5) . ?
C38 H38 0.9500 . ?
B1 H1 1.0000 . ?

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 Y1 Si2 96.44(5) . . ?
O1 Y1 N2 75.13(7) . . ?
O1 Y1 N4 148.36(7) . . ?
O1 Y1 N6 81.68(7) . . ?
O1 Y1 C25 78.20(7) . . ?
O1 Y1 C26 88.66(7) . . ?
N2 Y1 Si2 120.40(5) . . ?
N2 Y1 N6 75.89(7) . . ?
N2 Y1 C25 142.03(8) . . ?
N2 Y1 C26 163.78(8) . . ?
N4 Y1 Si2 112.24(5) . . ?
N4 Y1 N2 78.83(7) . . ?
N4 Y1 N6 74.75(7) . . ?
N4 Y1 C25 133.01(8) . . ?
N4 Y1 C26 116.49(8) . . ?
N6 Y1 Si2 162.72(5) . . ?
N6 Y1 C25 126.15(8) . . ?
N6 Y1 C26 102.08(8) . . ?
N7 Y1 Si2 33.67(6) . . ?
N7 Y1 O1 108.52(8) . . ?
N7 Y1 N2 92.40(8) . . ?
N7 Y1 N4 90.08(8) . . ?
N7 Y1 N6 162.26(8) . . ?
N7 Y1 N8 99.03(8) . . ?
N7 Y1 C25 71.07(8) . . ?
N7 Y1 C26 92.84(8) . . ?
N8 Y1 Si2 75.40(6) . . ?
N8 Y1 O1 113.69(8) . . ?
N8 Y1 N2 162.00(8) . . ?
N8 Y1 N4 87.25(8) . . ?
N8 Y1 N6 89.55(8) . . ?
N8 Y1 C25 55.71(8) . . ?
N8 Y1 C26 29.78(8) . . ?
C25 Y1 Si2 37.47(6) . . ?
C25 Y1 C26 29.07(8) . . ?
C26 Y1 Si2 60.65(6) . . ?
N7 Si1 C20 113.46(13) . . ?
N7 Si1 C21 112.29(14) . . ?
N7 Si1 C22 114.15(15) . . ?
C20 Si1 C21 106.49(16) . . ?
C20 Si1 C22 104.93(18) . . ?
C22 Si1 C21 104.7(2) . . ?
N7 Si2 Y1 47.24(8) . . ?
N7 Si2 C23 114.18(13) . . ?
N7 Si2 C24 114.67(13) . . ?
N7 Si2 C25 108.75(12) . . ?
C23 Si2 Y1 128.68(12) . . ?
C23 Si2 C24 106.96(16) . . ?
C23 Si2 C25 104.74(14) . . ?
C24 Si2 Y1 124.33(11) . . ?
C25 Si2 Y1 61.66(8) . . ?
C25 Si2 C24 106.85(14) . . ?
H3A Si3 H3B 102(2) . . ?
N8 Si3 H3A 109.0(14) . . ?
N8 Si3 H3B 117.7(14) . . ?
N8 Si3 C33 115.51(13) . . ?
C33 Si3 H3A 106.3(15) . . ?
C33 Si3 H3B 104.7(13) . . ?
C16 O1 Y1 124.06(18) . . ?
C19 O1 Y1 128.47(17) . . ?
C19 O1 C16 107.1(2) . . ?
N2 N1 B1 120.4(2) . . ?
C12 N1 N2 110.0(2) . . ?
C12 N1 B1 129.3(2) . . ?
N1 N2 Y1 121.96(16) . . ?
C14 N2 Y1 131.72(19) . . ?
C14 N2 N1 106.2(2) . . ?
N4 N3 B1 122.1(2) . . ?
C1 N3 N4 109.7(2) . . ?
C1 N3 B1 128.2(2) . . ?
N3 N4 Y1 119.04(16) . . ?
C3 N4 Y1 130.69(18) . . ?
C3 N4 N3 106.5(2) . . ?
N6 N5 B1 122.2(2) . . ?
C7 N5 N6 109.9(2) . . ?
C7 N5 B1 127.8(2) . . ?
N5 N6 Y1 119.40(16) . . ?
C9 N6 Y1 134.05(19) . . ?
C9 N6 N5 106.3(2) . . ?
Si1 N7 Y1 136.17(12) . . ?
Si2 N7 Y1 99.09(10) . . ?
Si2 N7 Si1 124.71(13) . . ?
Si3 N8 Y1 127.54(12) . . ?
C26 N8 Y1 92.31(15) . . ?
C26 N8 Si3 130.45(19) . . ?
N3 C1 C2 108.0(2) . . ?
N3 C1 C4 122.7(3) . . ?
C2 C1 C4 129.2(3) . . ?
C1 C2 H2 127.0 . . ?
C1 C2 C3 106.0(2) . . ?
C3 C2 H2 127.0 . . ?
N4 C3 C2 109.8(3) . . ?
N4 C3 C5 121.9(3) . . ?
C2 C3 C5 128.2(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
N5 C7 C6 123.3(3) . . ?
N5 C7 C8 107.9(3) . . ?
C8 C7 C6 128.8(3) . . ?
C7 C8 H8 127.2 . . ?
C7 C8 C9 105.7(3) . . ?
C9 C8 H8 127.2 . . ?
N6 C9 C8 110.2(3) . . ?
N6 C9 C10 122.0(3) . . ?
C8 C9 C10 127.8(3) . . ?
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 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N1 C12 C11 123.0(3) . . ?
N1 C12 C13 107.8(3) . . ?
C13 C12 C11 129.2(3) . . ?
C12 C13 H13 127.1 . . ?
C12 C13 C14 105.8(3) . . ?
C14 C13 H13 127.1 . . ?
N2 C14 C13 110.1(3) . . ?
N2 C14 C15 121.5(3) . . ?
C13 C14 C15 128.4(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 . . ?
O1 C16 H16A 109.8 . . ?
O1 C16 H16B 109.8 . . ?
O1 C16 H16C 110.5 . . ?
O1 C16 H16D 110.5 . . ?
O1 C16 C17B 106.3(4) . . ?
H16A C16 H16B 108.2 . . ?
H16C C16 H16D 108.7 . . ?
C17A C16 O1 109.4(4) . . ?
C17A C16 H16A 109.8 . . ?
C17A C16 H16B 109.8 . . ?
C17B C16 H16C 110.5 . . ?
C17B C16 H16D 110.5 . . ?
C16 C17A H17A 111.1 . . ?
C16 C17A H17B 111.1 . . ?
C16 C17A C18A 103.3(7) . . ?
H17A C17A H17B 109.1 . . ?
C18A C17A H17A 111.1 . . ?
C18A C17A H17B 111.1 . . ?
C16 C17B H17C 110.0 . . ?
C16 C17B H17D 110.0 . . ?
H17C C17B H17D 108.3 . . ?
C18B C17B C16 108.6(13) . . ?
C18B C17B H17C 110.0 . . ?
C18B C17B H17D 110.0 . . ?
C17A C18A H18A 110.7 . . ?
C17A C18A H18B 110.7 . . ?
H18A C18A H18B 108.8 . . ?
C19 C18A C17A 105.4(7) . . ?
C19 C18A H18A 110.7 . . ?
C19 C18A H18B 110.7 . . ?
C17B C18B H18C 110.5 . . ?
C17B C18B H18D 110.5 . . ?
C17B C18B C19 106(2) . . ?
H18C C18B H18D 108.7 . . ?
C19 C18B H18C 110.5 . . ?
C19 C18B H18D 110.5 . . ?
O1 C19 C18A 105.7(5) . . ?
O1 C19 C18B 109.5(15) . . ?
O1 C19 H19A 110.6 . . ?
O1 C19 H19B 110.6 . . ?
O1 C19 H19C 109.8 . . ?
O1 C19 H19D 109.8 . . ?
C18A C19 H19A 110.6 . . ?
C18A C19 H19B 110.6 . . ?
C18B C19 H19C 109.8 . . ?
C18B C19 H19D 109.8 . . ?
H19A C19 H19B 108.7 . . ?
H19C C19 H19D 108.2 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Y1 C25 H25 115.5 . . ?
Si2 C25 Y1 80.86(9) . . ?
Si2 C25 H25 115.5 . . ?
C26 C25 Y1 77.50(15) . . ?
C26 C25 Si2 129.0(2) . . ?
C26 C25 H25 115.5 . . ?
N8 C26 Y1 57.91(13) . . ?
N8 C26 C25 120.4(2) . . ?
N8 C26 C27 120.7(2) . . ?
C25 C26 Y1 73.43(15) . . ?
C25 C26 C27 118.8(2) . . ?
C27 C26 Y1 142.06(18) . . ?
C28 C27 C26 120.8(3) . . ?
C32 C27 C26 120.9(3) . . ?
C32 C27 C28 118.3(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H31 120.2 . . ?
C27 C32 H32 119.4 . . ?
C31 C32 C27 121.2(3) . . ?
C31 C32 H32 119.4 . . ?
C34 C33 Si3 118.4(3) . . ?
C38 C33 Si3 124.1(2) . . ?
C38 C33 C34 117.5(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.9(3) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 119.9(4) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 121.2(3) . . ?
C33 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
N1 B1 N5 110.0(2) . . ?
N1 B1 H1 108.8 . . ?
N3 B1 N1 109.3(2) . . ?
N3 B1 N5 111.0(2) . . ?
N3 B1 H1 108.8 . . ?
N5 B1 H1 108.8 . . ?

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
Y1 Si2 N7 Si1 178.4(2) . . . . ?
Y1 Si2 C25 C26 -65.6(2) . . . . ?
Y1 O1 C16 C17A 142.5(6) . . . . ?
Y1 O1 C16 C17B -171.1(6) . . . . ?
Y1 O1 C19 C18A -156.0(6) . . . . ?
Y1 O1 C19 C18B 176(4) . . . . ?
Y1 N2 C14 C13 175.43(19) . . . . ?
Y1 N2 C14 C15 -6.5(4) . . . . ?
Y1 N4 C3 C2 155.92(19) . . . . ?
Y1 N4 C3 C5 -25.9(4) . . . . ?
Y1 N6 C9 C8 173.66(19) . . . . ?
Y1 N6 C9 C10 -8.4(4) . . . . ?
Y1 N8 C26 C25 40.7(3) . . . . ?
Y1 N8 C26 C27 -135.2(2) . . . . ?
Y1 C25 C26 N8 -35.2(2) . . . . ?
Y1 C25 C26 C27 140.8(2) . . . . ?
Y1 C26 C27 C28 -133.5(3) . . . . ?
Y1 C26 C27 C32 49.8(4) . . . . ?
Si2 C25 C26 Y1 67.1(2) . . . . ?
Si2 C25 C26 N8 31.9(4) . . . . ?
Si2 C25 C26 C27 -152.0(2) . . . . ?
Si3 N8 C26 Y1 146.7(3) . . . . ?
Si3 N8 C26 C25 -172.5(2) . . . . ?
Si3 N8 C26 C27 11.5(4) . . . . ?
Si3 C33 C34 C35 -177.9(2) . . . . ?
Si3 C33 C38 C37 178.1(3) . . . . ?
O1 C16 C17A C18A 29.6(10) . . . . ?
O1 C16 C17B C18B -14(4) . . . . ?
N1 N2 C14 C13 -0.7(3) . . . . ?
N1 N2 C14 C15 177.4(3) . . . . ?
N1 C12 C13 C14 -0.2(3) . . . . ?
N2 N1 C12 C11 -179.0(3) . . . . ?
N2 N1 C12 C13 -0.2(3) . . . . ?
N2 N1 B1 N3 54.5(3) . . . . ?
N2 N1 B1 N5 -67.5(3) . . . . ?
N3 N4 C3 C2 -1.3(3) . . . . ?
N3 N4 C3 C5 176.9(3) . . . . ?
N3 C1 C2 C3 1.1(3) . . . . ?
N4 N3 C1 C2 -1.9(3) . . . . ?
N4 N3 C1 C4 175.7(3) . . . . ?
N4 N3 B1 N1 -76.2(3) . . . . ?
N4 N3 B1 N5 45.2(3) . . . . ?
N5 N6 C9 C8 -0.4(3) . . . . ?
N5 N6 C9 C10 177.6(3) . . . . ?
N5 C7 C8 C9 0.1(3) . . . . ?
N6 N5 C7 C6 -179.1(3) . . . . ?
N6 N5 C7 C8 -0.3(3) . . . . ?
N6 N5 B1 N1 56.0(3) . . . . ?
N6 N5 B1 N3 -65.1(3) . . . . ?
N7 Si2 C25 Y1 -3.88(11) . . . . ?
N7 Si2 C25 C26 -69.5(3) . . . . ?
N8 Si3 C33 C34 -169.1(2) . . . . ?
N8 Si3 C33 C38 12.6(3) . . . . ?
N8 C26 C27 C28 -57.6(4) . . . . ?
N8 C26 C27 C32 125.8(3) . . . . ?
C1 N3 N4 Y1 -158.40(17) . . . . ?
C1 N3 N4 C3 2.0(3) . . . . ?
C1 N3 B1 N1 106.3(3) . . . . ?
C1 N3 B1 N5 -132.3(3) . . . . ?
C1 C2 C3 N4 0.2(3) . . . . ?
C1 C2 C3 C5 -177.9(3) . . . . ?
C4 C1 C2 C3 -176.4(3) . . . . ?
C6 C7 C8 C9 178.8(3) . . . . ?
C7 N5 N6 Y1 -174.65(17) . . . . ?
C7 N5 N6 C9 0.4(3) . . . . ?
C7 N5 B1 N1 -119.1(3) . . . . ?
C7 N5 B1 N3 119.8(3) . . . . ?
C7 C8 C9 N6 0.2(3) . . . . ?
C7 C8 C9 C10 -177.7(3) . . . . ?
C11 C12 C13 C14 178.6(3) . . . . ?
C12 N1 N2 Y1 -176.04(18) . . . . ?
C12 N1 N2 C14 0.5(3) . . . . ?
C12 N1 B1 N3 -119.7(3) . . . . ?
C12 N1 B1 N5 118.2(3) . . . . ?
C12 C13 C14 N2 0.6(3) . . . . ?
C12 C13 C14 C15 -177.4(3) . . . . ?
C16 O1 C19 C18A 17.1(6) . . . . ?
C16 O1 C19 C18B -11(4) . . . . ?
C16 C17A C18A C19 -18.1(12) . . . . ?
C16 C17B C18B C19 7(6) . . . . ?
C17A C18A C19 O1 0.3(10) . . . . ?
C17B C18B C19 O1 2(6) . . . . ?
C19 O1 C16 C17A -31.0(7) . . . . ?
C19 O1 C16 C17B 15.5(7) . . . . ?
C20 Si1 N7 Y1 -2.0(2) . . . . ?
C20 Si1 N7 Si2 -179.69(16) . . . . ?
C21 Si1 N7 Y1 -122.8(2) . . . . ?
C21 Si1 N7 Si2 59.5(2) . . . . ?
C22 Si1 N7 Y1 118.1(2) . . . . ?
C22 Si1 N7 Si2 -59.5(2) . . . . ?
C23 Si2 N7 Y1 121.20(14) . . . . ?
C23 Si2 N7 Si1 -60.4(2) . . . . ?
C23 Si2 C25 Y1 -126.33(12) . . . . ?
C23 Si2 C25 C26 168.0(3) . . . . ?
C24 Si2 N7 Y1 -114.88(13) . . . . ?
C24 Si2 N7 Si1 63.5(2) . . . . ?
C24 Si2 C25 Y1 120.41(12) . . . . ?
C24 Si2 C25 C26 54.8(3) . . . . ?
C25 Si2 N7 Y1 4.65(14) . . . . ?
C25 Si2 N7 Si1 -176.98(15) . . . . ?
C25 C26 C27 C28 126.4(3) . . . . ?
C25 C26 C27 C32 -50.3(4) . . . . ?
C26 C27 C28 C29 -176.4(3) . . . . ?
C26 C27 C32 C31 177.7(4) . . . . ?
C27 C28 C29 C30 -1.2(6) . . . . ?
C28 C27 C32 C31 0.9(5) . . . . ?
C28 C29 C30 C31 0.6(7) . . . . ?
C29 C30 C31 C32 0.7(7) . . . . ?
C30 C31 C32 C27 -1.5(7) . . . . ?
C32 C27 C28 C29 0.4(5) . . . . ?
C33 Si3 N8 Y1 -143.67(14) . . . . ?
C33 Si3 N8 C26 80.1(3) . . . . ?
C33 C34 C35 C36 -0.7(5) . . . . ?
C34 C33 C38 C37 -0.2(5) . . . . ?
C34 C35 C36 C37 0.5(5) . . . . ?
C35 C36 C37 C38 -0.2(6) . . . . ?
C36 C37 C38 C33 0.1(6) . . . . ?
C38 C33 C34 C35 0.5(5) . . . . ?
B1 N1 N2 Y1 8.7(3) . . . . ?
B1 N1 N2 C14 -174.7(2) . . . . ?
B1 N1 C12 C11 -4.3(5) . . . . ?
B1 N1 C12 C13 174.5(3) . . . . ?
B1 N3 N4 Y1 23.7(3) . . . . ?
B1 N3 N4 C3 -175.9(2) . . . . ?
B1 N3 C1 C2 175.8(3) . . . . ?
B1 N3 C1 C4 -6.6(4) . . . . ?
B1 N5 N6 Y1 9.5(3) . . . . ?
B1 N5 N6 C9 -175.5(2) . . . . ?
B1 N5 C7 C6 -3.5(5) . . . . ?
B1 N5 C7 C8 175.3(3) . . . . ?

_smtbx_masks_special_details     ?
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 0.000 0.000 0.500 187.9 95.9 '2 TOLUNE'

_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).
# 
# 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_ga_210702i
_database_code_depnum_ccdc_archive 'CCDC 2209449'
loop_
_audit_author_name
_audit_author_address
'Jiamin Cai'
;Fudan University
China
;
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-09-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H60 B N10 Si3 Y'
_chemical_formula_sum            'C48 H60 B N10 Si3 Y'
_chemical_formula_weight         961.05
_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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 '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                   10.2029(4)
_cell_length_b                   10.7900(4)
_cell_length_c                   23.0484(7)
_cell_angle_alpha                91.3010(10)
_cell_angle_beta                 97.5760(10)
_cell_angle_gamma                95.7210(10)
_cell_volume                     2501.05(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4741
_cell_measurement_temperature    172.99
_cell_measurement_theta_max      44.64
_cell_measurement_theta_min      3.58
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    1.766
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0925 before and 0.0620 after correction.
The Ratio of minimum to maximum transmission is 0.8455.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20829
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        44.941
_diffrn_reflns_theta_max         44.941
_diffrn_reflns_theta_min         3.584
_diffrn_ambient_temperature      172.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1999426
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.91
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4778
_reflns_number_total             6118
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.00110(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         6118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.021
_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)+(0.0266P)²+2.1266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0911
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All Si(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1c)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C6(H6), C7(H7), C29(H29), C34(H34), C1(H1), C20(H20), C9(H9),
 C15(H15), C8(H8), C39(H39), C4(H4), C17(H17), C11(H11), C19(H19), C14(H14),
 C44(H44), C18(H18), C12(H12), C13(H13), C48(H48), C46(H46), C45(H45), C47(H47)
2.c Idealised Me refined as rotating group:
 C31(H31a,H31b,H31c), C27(H27a,H27b,H27c), C36(H36a,H36b,H36c), C41(H41a,H41b,
 H41c), C32(H32a,H32b,H32c), C23(H23a,H23b,H23c), C22(H22a,H22b,H22c), C37(H37a,
 H37b,H37c), C26(H26a,H26b,H26c), C25(H25a,H25b,H25c), C24(H24a,H24b,H24c)
;
_atom_sites_solution_hydrogens   mixed
_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
Y1 Y 0.45419(4) 0.43116(3) 0.24478(2) 0.02275(15) Uani 1 1 d . . . . .
Si2 Si 0.35432(12) 0.32592(11) 0.12103(5) 0.0298(3) Uani 1 1 d . . . . .
Si1 Si 0.54128(12) 0.22702(11) 0.36803(5) 0.0292(3) Uani 1 1 d . . . . .
H1A H 0.512(3) 0.342(3) 0.3920(15) 0.035 Uiso 1 1 d . U . . .
H1B H 0.437(3) 0.131(3) 0.3691(15) 0.035 Uiso 1 1 d . U . . .
Si3 Si 0.11236(12) 0.42462(12) 0.15848(5) 0.0339(3) Uani 1 1 d . . . . .
N3 N 0.2858(3) 0.4741(3) 0.35650(13) 0.0226(8) Uani 1 1 d . . . . .
N1 N 0.5201(3) 0.5839(3) 0.37670(13) 0.0218(8) Uani 1 1 d . . . . .
N8 N 0.5032(3) 0.3141(3) 0.16701(13) 0.0232(8) Uani 1 1 d . . . . .
N2 N 0.5850(3) 0.5362(3) 0.33380(13) 0.0244(8) Uani 1 1 d . . . . .
N4 N 0.3010(3) 0.3868(3) 0.31440(13) 0.0246(8) Uani 1 1 d . . . . .
N7 N 0.2771(3) 0.4026(3) 0.16955(13) 0.0253(8) Uani 1 1 d . . . . .
N10 N 0.5647(3) 0.2533(3) 0.29484(13) 0.0236(8) Uani 1 1 d . . . . .
N5 N 0.3442(3) 0.6792(3) 0.31008(13) 0.0258(8) Uani 1 1 d . . . . .
N6 N 0.3779(3) 0.6429(3) 0.25662(14) 0.0287(8) Uani 1 1 d . . . . .
C30 C 0.1892(4) 0.4285(4) 0.38791(16) 0.0257(10) Uani 1 1 d . . . . .
N9 N 0.6231(4) 0.5753(4) 0.20342(15) 0.0380(10) Uani 1 1 d . . . . .
C16 C 0.6793(4) 0.1787(4) 0.42235(17) 0.0282(10) Uani 1 1 d . . . . .
C21 C 0.7976(4) 0.2536(4) 0.44053(17) 0.0344(11) Uani 1 1 d . . . . .
H21 H 0.812015 0.332673 0.423876 0.041 Uiso 1 1 calc R U . . .
C33 C 0.7125(4) 0.5410(3) 0.35668(17) 0.0250(10) Uani 1 1 d . . . . .
C10 C 0.6297(4) 0.2025(4) 0.10314(17) 0.0280(10) Uani 1 1 d . . . . .
C6 C 0.8400(4) 0.0907(4) 0.31793(17) 0.0289(10) Uani 1 1 d . . . . .
H6 H 0.892587 0.166194 0.312483 0.035 Uiso 1 1 calc R U . . .
C5 C 0.7051(4) 0.0792(4) 0.29879(16) 0.0222(10) Uani 1 1 d . . . . .
C2 C 0.6411(4) 0.1825(4) 0.26799(17) 0.0235(10) Uani 1 1 d . . . . .
C3 C 0.5960(4) 0.2400(4) 0.16246(17) 0.0258(10) Uani 1 1 d . . . . .
C35 C 0.6078(4) 0.6175(4) 0.42511(17) 0.0273(10) Uani 1 1 d . . . . .
C7 C 0.8993(4) -0.0067(4) 0.34498(18) 0.0335(11) Uani 1 1 d . . . . .
H7 H 0.991755 0.002958 0.358777 0.040 Uiso 1 1 calc R U . . .
C28 C 0.2143(4) 0.2875(4) 0.32013(17) 0.0232(10) Uani 1 1 d . . . . .
C31 C 0.1441(4) 0.5024(4) 0.43540(18) 0.0377(12) Uani 1 1 d . . . . .
H31A H 0.218747 0.524485 0.466398 0.057 Uiso 1 1 calc R U . . .
H31B H 0.072641 0.452776 0.451620 0.057 Uiso 1 1 calc R U . . .
H31C H 0.111037 0.578577 0.419476 0.057 Uiso 1 1 calc R U . . .
C40 C 0.2905(4) 0.7889(4) 0.30580(18) 0.0295(11) Uani 1 1 d . . . . .
C29 C 0.1440(4) 0.3104(4) 0.36600(17) 0.0304(11) Uani 1 1 d . . . . .
H29 H 0.077354 0.255003 0.379671 0.036 Uiso 1 1 calc R U . . .
C34 C 0.7305(4) 0.5910(4) 0.41348(17) 0.0299(11) Uani 1 1 d . . . . .
H34 H 0.811783 0.604266 0.439207 0.036 Uiso 1 1 calc R U . . .
C1 C 0.6675(4) 0.1865(4) 0.21008(17) 0.0280(10) Uani 1 1 d . . . . .
H1 H 0.743220 0.148195 0.201885 0.034 Uiso 1 1 calc R U . . .
C20 C 0.8943(5) 0.2160(4) 0.48205(19) 0.0403(12) Uani 1 1 d . . . . .
H20 H 0.974679 0.268387 0.492886 0.048 Uiso 1 1 calc R U . . .
C43 C 0.7821(4) 0.7343(4) 0.15817(19) 0.0346(11) Uani 1 1 d . . . . .
C9 C 0.6918(5) -0.1306(4) 0.33198(18) 0.0374(12) Uani 1 1 d . . . . .
H9 H 0.640211 -0.207282 0.336319 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6630(4) 0.2914(4) 0.06440(18) 0.0357(11) Uani 1 1 d . . . . .
H15 H 0.659844 0.376876 0.074263 0.043 Uiso 1 1 calc R U . . .
C8 C 0.8250(5) -0.1168(4) 0.35189(18) 0.0362(12) Uani 1 1 d . . . . .
H8 H 0.865782 -0.183549 0.370474 0.043 Uiso 1 1 calc R U . . .
C39 C 0.2903(4) 0.8246(4) 0.24899(19) 0.0341(11) Uani 1 1 d . . . . .
H39 H 0.258848 0.898018 0.232754 0.041 Uiso 1 1 calc R U . . .
C27 C 0.2073(4) 0.1755(4) 0.28022(17) 0.0312(11) Uani 1 1 d . . . . .
H27A H 0.275335 0.122191 0.295424 0.047 Uiso 1 1 calc R U . . .
H27B H 0.222691 0.201887 0.241069 0.047 Uiso 1 1 calc R U . . .
H27C H 0.119165 0.128836 0.277956 0.047 Uiso 1 1 calc R U . . .
C4 C 0.6323(4) -0.0330(4) 0.30558(17) 0.0318(11) Uani 1 1 d . . . . .
H4 H 0.539736 -0.043346 0.291875 0.038 Uiso 1 1 calc R U . . .
C42 C 0.6931(5) 0.6457(4) 0.18333(19) 0.0380(12) Uani 1 1 d . . . . .
C38 C 0.3448(4) 0.7331(4) 0.22011(18) 0.0315(11) Uani 1 1 d . . . . .
C17 C 0.6630(5) 0.0660(4) 0.44983(18) 0.0407(12) Uani 1 1 d . . . . .
H17 H 0.583040 0.012689 0.439357 0.049 Uiso 1 1 calc R U . . .
C11 C 0.6338(5) 0.0778(4) 0.08789(18) 0.0439(13) Uani 1 1 d . . . . .
H11 H 0.612421 0.015152 0.114426 0.053 Uiso 1 1 calc R U . . .
C19 C 0.8753(5) 0.1039(5) 0.50770(19) 0.0438(13) Uani 1 1 d . . . . .
H19 H 0.942157 0.078253 0.536245 0.053 Uiso 1 1 calc R U . . .
C36 C 0.5685(4) 0.6743(4) 0.47911(17) 0.0390(12) Uani 1 1 d . . . . .
H36A H 0.645795 0.686562 0.509521 0.058 Uiso 1 1 calc R U . . .
H36B H 0.498322 0.618687 0.493110 0.058 Uiso 1 1 calc R U . . .
H36C H 0.535481 0.754874 0.470120 0.058 Uiso 1 1 calc R U . . .
C41 C 0.2432(5) 0.8516(4) 0.3563(2) 0.0506(14) Uani 1 1 d . . . . .
H41A H 0.317736 0.870953 0.387677 0.076 Uiso 1 1 calc R U . . .
H41B H 0.173698 0.796111 0.370863 0.076 Uiso 1 1 calc R U . . .
H41C H 0.207116 0.928868 0.343660 0.076 Uiso 1 1 calc R U . . .
C32 C 0.8163(4) 0.4992(4) 0.32186(18) 0.0366(12) Uani 1 1 d . . . . .
H32A H 0.773383 0.441985 0.289769 0.055 Uiso 1 1 calc R U . . .
H32B H 0.880614 0.456627 0.347436 0.055 Uiso 1 1 calc R U . . .
H32C H 0.862299 0.571991 0.305745 0.055 Uiso 1 1 calc R U . . .
C23 C 0.3733(5) 0.4106(5) 0.05214(18) 0.0520(14) Uani 1 1 d . . . . .
H23A H 0.285744 0.428802 0.033359 0.078 Uiso 1 1 calc R U . . .
H23B H 0.413479 0.358510 0.025409 0.078 Uiso 1 1 calc R U . . .
H23C H 0.430529 0.488794 0.061575 0.078 Uiso 1 1 calc R U . . .
C14 C 0.7012(5) 0.2581(5) 0.0111(2) 0.0504(14) Uani 1 1 d . . . . .
H14 H 0.726282 0.320584 -0.014891 0.061 Uiso 1 1 calc R U . . .
C44 C 0.8064(5) 0.7149(5) 0.1017(2) 0.0522(14) Uani 1 1 d . . . . .
H44 H 0.762789 0.644444 0.079024 0.063 Uiso 1 1 calc R U . . .
C22 C 0.2791(5) 0.1641(4) 0.0981(2) 0.0564(15) Uani 1 1 d . . . . .
H22A H 0.339410 0.122869 0.076054 0.085 Uiso 1 1 calc R U . . .
H22B H 0.193930 0.167732 0.073247 0.085 Uiso 1 1 calc R U . . .
H22C H 0.264502 0.116813 0.132870 0.085 Uiso 1 1 calc R U . . .
C18 C 0.7594(5) 0.0290(5) 0.4920(2) 0.0489(13) Uani 1 1 d . . . . .
H18 H 0.745047 -0.048641 0.510012 0.059 Uiso 1 1 calc R U . . .
C37 C 0.3674(5) 0.7286(4) 0.15735(18) 0.0470(13) Uani 1 1 d . . . . .
H37A H 0.451543 0.777764 0.153157 0.070 Uiso 1 1 calc R U . . .
H37B H 0.294325 0.763228 0.133218 0.070 Uiso 1 1 calc R U . . .
H37C H 0.371246 0.642004 0.144539 0.070 Uiso 1 1 calc R U . . .
C26 C 0.0593(4) 0.5215(5) 0.2173(2) 0.0558(15) Uani 1 1 d . . . . .
H26A H 0.088658 0.488384 0.255516 0.084 Uiso 1 1 calc R U . . .
H26B H -0.037777 0.519489 0.211541 0.084 Uiso 1 1 calc R U . . .
H26C H 0.099142 0.607643 0.215711 0.084 Uiso 1 1 calc R U . . .
C12 C 0.6689(6) 0.0445(5) 0.0340(2) 0.0596(16) Uani 1 1 d . . . . .
H12 H 0.669852 -0.040941 0.023350 0.072 Uiso 1 1 calc R U . . .
B1 B 0.3715(5) 0.6011(4) 0.3649(2) 0.0271(12) Uani 1 1 d . . . . .
H1C H 0.346690 0.647153 0.399342 0.032 Uiso 1 1 calc R U . . .
C13 C 0.7025(6) 0.1351(5) -0.0039(2) 0.0605(16) Uani 1 1 d . . . . .
H13 H 0.726701 0.112022 -0.040713 0.073 Uiso 1 1 calc R U . . .
C48 C 0.8438(5) 0.8370(5) 0.1907(2) 0.0552(14) Uani 1 1 d . . . . .
H48 H 0.826142 0.851096 0.229627 0.066 Uiso 1 1 calc R U . . .
C46 C 0.9567(5) 0.9002(5) 0.1106(3) 0.0655(16) Uani 1 1 d . . . . .
H46 H 1.017297 0.957482 0.094148 0.079 Uiso 1 1 calc R U . . .
C45 C 0.8944(6) 0.7980(6) 0.0780(2) 0.0703(17) Uani 1 1 d . . . . .
H45 H 0.911973 0.784367 0.039020 0.084 Uiso 1 1 calc R U . . .
C25 C 0.0600(5) 0.4973(6) 0.0879(2) 0.0746(19) Uani 1 1 d . . . . .
H25A H 0.111534 0.578583 0.086496 0.112 Uiso 1 1 calc R U . . .
H25B H -0.034839 0.508461 0.084647 0.112 Uiso 1 1 calc R U . . .
H25C H 0.075632 0.443195 0.055311 0.112 Uiso 1 1 calc R U . . .
C24 C 0.0001(5) 0.2764(5) 0.1548(3) 0.0739(18) Uani 1 1 d . . . . .
H24A H 0.031928 0.214852 0.129555 0.111 Uiso 1 1 calc R U . . .
H24B H -0.090246 0.292125 0.138646 0.111 Uiso 1 1 calc R U . . .
H24C H -0.000361 0.244438 0.194226 0.111 Uiso 1 1 calc R U . . .
C47 C 0.9316(6) 0.9196(5) 0.1665(3) 0.0683(17) Uani 1 1 d . . . . .
H47 H 0.974798 0.990443 0.188986 0.082 Uiso 1 1 calc R U . . .


_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
Y1 Si2 3.0527(11) . ?
Y1 N8 2.306(3) . ?
Y1 N2 2.479(3) . ?
Y1 N4 2.407(3) . ?
Y1 N7 2.325(3) . ?
Y1 N10 2.545(3) . ?
Y1 N6 2.506(3) . ?
Y1 N9 2.502(4) . ?
Si2 N8 1.751(3) . ?
Si2 N7 1.696(3) . ?
Si2 C23 1.872(4) . ?
Si2 C22 1.872(5) . ?
Si1 H1A 1.42(3) . ?
Si1 H1B 1.41(4) . ?
Si1 N10 1.760(3) . ?
Si1 C16 1.880(4) . ?
Si3 N7 1.708(3) . ?
Si3 C26 1.861(4) . ?
Si3 C25 1.860(5) . ?
Si3 C24 1.865(5) . ?
N3 N4 1.371(4) . ?
N3 C30 1.358(5) . ?
N3 B1 1.545(6) . ?
N1 N2 1.378(4) . ?
N1 C35 1.353(5) . ?
N1 B1 1.536(5) . ?
N8 C3 1.312(5) . ?
N2 C33 1.333(5) . ?
N4 C28 1.341(5) . ?
N10 C2 1.341(5) . ?
N5 N6 1.381(4) . ?
N5 C40 1.353(5) . ?
N5 B1 1.545(6) . ?
N6 C38 1.341(5) . ?
C30 C31 1.487(5) . ?
C30 C29 1.373(5) . ?
N9 C42 1.140(5) . ?
C16 C21 1.393(6) . ?
C16 C17 1.390(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.379(6) . ?
C33 C34 1.387(5) . ?
C33 C32 1.507(5) . ?
C10 C3 1.509(5) . ?
C10 C15 1.373(6) . ?
C10 C11 1.389(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.381(5) . ?
C6 C7 1.384(5) . ?
C5 C2 1.494(5) . ?
C5 C4 1.380(5) . ?
C2 C1 1.396(5) . ?
C3 C1 1.404(5) . ?
C35 C34 1.370(5) . ?
C35 C36 1.494(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.369(6) . ?
C28 C29 1.384(5) . ?
C28 C27 1.492(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C40 C39 1.373(6) . ?
C40 C41 1.492(5) . ?
C29 H29 0.9500 . ?
C34 H34 0.9500 . ?
C1 H1 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.366(6) . ?
C43 C42 1.436(6) . ?
C43 C44 1.372(6) . ?
C43 C48 1.373(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.368(6) . ?
C9 C4 1.380(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.387(6) . ?
C8 H8 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.380(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C4 H4 0.9500 . ?
C38 C37 1.495(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.366(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.365(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.378(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C18 H18 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.374(7) . ?
B1 H1C 1.0000 . ?
C13 H13 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.379(7) . ?
C46 H46 0.9500 . ?
C46 C45 1.372(7) . ?
C46 C47 1.363(7) . ?
C45 H45 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C47 H47 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
N8 Y1 Si2 34.73(8) . . ?
N8 Y1 N2 135.04(11) . . ?
N8 Y1 N4 131.45(11) . . ?
N8 Y1 N7 68.00(11) . . ?
N8 Y1 N10 77.17(10) . . ?
N8 Y1 N6 134.85(11) . . ?
N8 Y1 N9 77.47(11) . . ?
N2 Y1 Si2 165.56(8) . . ?
N2 Y1 N10 77.39(10) . . ?
N2 Y1 N6 71.79(10) . . ?
N2 Y1 N9 77.35(11) . . ?
N4 Y1 Si2 114.34(8) . . ?
N4 Y1 N2 80.10(10) . . ?
N4 Y1 N10 82.07(10) . . ?
N4 Y1 N6 80.26(10) . . ?
N4 Y1 N9 151.05(11) . . ?
N7 Y1 Si2 33.41(8) . . ?
N7 Y1 N2 154.94(10) . . ?
N7 Y1 N4 89.27(11) . . ?
N7 Y1 N10 123.81(10) . . ?
N7 Y1 N6 84.13(11) . . ?
N7 Y1 N9 103.78(11) . . ?
N10 Y1 Si2 103.72(7) . . ?
N6 Y1 Si2 109.35(8) . . ?
N6 Y1 N10 146.59(10) . . ?
N9 Y1 Si2 88.90(8) . . ?
N9 Y1 N10 110.10(11) . . ?
N9 Y1 N6 75.62(11) . . ?
N8 Si2 Y1 48.61(10) . . ?
N8 Si2 C23 114.83(19) . . ?
N8 Si2 C22 107.69(19) . . ?
N7 Si2 Y1 49.01(11) . . ?
N7 Si2 N8 97.39(15) . . ?
N7 Si2 C23 114.24(19) . . ?
N7 Si2 C22 116.04(19) . . ?
C23 Si2 Y1 125.11(17) . . ?
C22 Si2 Y1 128.08(17) . . ?
C22 Si2 C23 106.6(2) . . ?
H1A Si1 H1B 112.3(19) . . ?
N10 Si1 H1A 106.6(14) . . ?
N10 Si1 H1B 109.1(14) . . ?
N10 Si1 C16 121.00(17) . . ?
C16 Si1 H1A 104.1(14) . . ?
C16 Si1 H1B 103.8(14) . . ?
N7 Si3 C26 113.78(18) . . ?
N7 Si3 C25 113.7(2) . . ?
N7 Si3 C24 113.3(2) . . ?
C26 Si3 C24 104.8(2) . . ?
C25 Si3 C26 106.9(2) . . ?
C25 Si3 C24 103.5(3) . . ?
N4 N3 B1 122.6(3) . . ?
C30 N3 N4 109.3(3) . . ?
C30 N3 B1 128.2(3) . . ?
N2 N1 B1 121.1(3) . . ?
C35 N1 N2 109.9(3) . . ?
C35 N1 B1 128.8(3) . . ?
Si2 N8 Y1 96.66(14) . . ?
C3 N8 Y1 132.0(3) . . ?
C3 N8 Si2 129.8(3) . . ?
N1 N2 Y1 119.7(2) . . ?
C33 N2 Y1 133.2(2) . . ?
C33 N2 N1 106.0(3) . . ?
N3 N4 Y1 121.0(2) . . ?
C28 N4 Y1 131.9(3) . . ?
C28 N4 N3 107.1(3) . . ?
Si2 N7 Y1 97.58(14) . . ?
Si2 N7 Si3 123.84(19) . . ?
Si3 N7 Y1 138.19(16) . . ?
Si1 N10 Y1 117.56(15) . . ?
C2 N10 Y1 122.5(2) . . ?
C2 N10 Si1 120.0(3) . . ?
N6 N5 B1 121.5(3) . . ?
C40 N5 N6 110.2(3) . . ?
C40 N5 B1 128.2(3) . . ?
N5 N6 Y1 119.1(2) . . ?
C38 N6 Y1 134.9(3) . . ?
C38 N6 N5 105.5(3) . . ?
N3 C30 C31 122.8(4) . . ?
N3 C30 C29 107.5(3) . . ?
C29 C30 C31 129.6(4) . . ?
C42 N9 Y1 175.3(4) . . ?
C21 C16 Si1 123.8(3) . . ?
C17 C16 Si1 120.0(3) . . ?
C17 C16 C21 116.0(4) . . ?
C16 C21 H21 119.1 . . ?
C20 C21 C16 121.8(4) . . ?
C20 C21 H21 119.1 . . ?
N2 C33 C34 110.3(4) . . ?
N2 C33 C32 121.6(4) . . ?
C34 C33 C32 128.0(4) . . ?
C15 C10 C3 120.5(4) . . ?
C15 C10 C11 118.8(4) . . ?
C11 C10 C3 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.7(4) . . ?
C7 C6 H6 119.7 . . ?
C6 C5 C2 120.9(3) . . ?
C4 C5 C6 118.2(4) . . ?
C4 C5 C2 120.7(4) . . ?
N10 C2 C5 121.1(3) . . ?
N10 C2 C1 128.1(4) . . ?
C1 C2 C5 110.7(3) . . ?
N8 C3 C10 120.6(4) . . ?
N8 C3 C1 124.4(4) . . ?
C1 C3 C10 114.9(3) . . ?
N1 C35 C34 107.4(3) . . ?
N1 C35 C36 122.9(4) . . ?
C34 C35 C36 129.7(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
N4 C28 C29 109.4(3) . . ?
N4 C28 C27 119.9(3) . . ?
C29 C28 C27 130.7(4) . . ?
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 . . ?
N5 C40 C39 107.2(3) . . ?
N5 C40 C41 122.8(4) . . ?
C39 C40 C41 130.0(4) . . ?
C30 C29 C28 106.7(4) . . ?
C30 C29 H29 126.6 . . ?
C28 C29 H29 126.6 . . ?
C33 C34 H34 126.8 . . ?
C35 C34 C33 106.3(4) . . ?
C35 C34 H34 126.8 . . ?
C2 C1 C3 128.1(4) . . ?
C2 C1 H1 115.9 . . ?
C3 C1 H1 115.9 . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.5(5) . . ?
C19 C20 H20 119.8 . . ?
C44 C43 C42 119.7(4) . . ?
C44 C43 C48 120.1(4) . . ?
C48 C43 C42 120.2(4) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C4 120.0(4) . . ?
C4 C9 H9 120.0 . . ?
C10 C15 H15 119.5 . . ?
C10 C15 C14 121.0(4) . . ?
C14 C15 H15 119.5 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8 120.1 . . ?
C40 C39 H39 126.7 . . ?
C40 C39 C38 106.6(4) . . ?
C38 C39 H39 126.7 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 C4 C9 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C9 C4 H4 119.5 . . ?
N9 C42 C43 179.7(6) . . ?
N6 C38 C39 110.5(4) . . ?
N6 C38 C37 121.9(4) . . ?
C39 C38 C37 127.6(4) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.1(4) . . ?
C18 C17 H17 119.0 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C20 C19 H19 120.2 . . ?
C20 C19 C18 119.5(4) . . ?
C18 C19 H19 120.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 H14 120.2 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(5) . . ?
C45 C44 H44 120.1 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
N3 B1 N5 110.1(3) . . ?
N3 B1 H1C 108.6 . . ?
N1 B1 N3 111.1(3) . . ?
N1 B1 N5 109.8(3) . . ?
N1 B1 H1C 108.6 . . ?
N5 B1 H1C 108.6 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C43 C48 H48 120.2 . . ?
C43 C48 C47 119.6(5) . . ?
C47 C48 H48 120.2 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C47 C46 C45 119.9(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(5) . . ?
C46 C45 H45 119.9 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C48 C47 H47 119.8 . . ?
C46 C47 C48 120.5(5) . . ?
C46 C47 H47 119.8 . . ?

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
Y1 Si2 N8 C3 167.0(4) . . . . ?
Y1 Si2 N7 Si3 -174.0(3) . . . . ?
Y1 N8 C3 C10 -162.9(3) . . . . ?
Y1 N8 C3 C1 19.4(6) . . . . ?
Y1 N2 C33 C34 -167.5(3) . . . . ?
Y1 N2 C33 C32 14.1(5) . . . . ?
Y1 N4 C28 C29 -177.0(3) . . . . ?
Y1 N4 C28 C27 3.6(5) . . . . ?
Y1 N10 C2 C5 179.7(3) . . . . ?
Y1 N10 C2 C1 -4.0(5) . . . . ?
Y1 N6 C38 C39 171.0(3) . . . . ?
Y1 N6 C38 C37 -9.2(6) . . . . ?
Si2 N8 C3 C10 34.6(5) . . . . ?
Si2 N8 C3 C1 -143.1(3) . . . . ?
Si1 N10 C2 C5 1.3(5) . . . . ?
Si1 N10 C2 C1 177.6(3) . . . . ?
Si1 C16 C21 C20 177.7(3) . . . . ?
Si1 C16 C17 C18 -177.1(3) . . . . ?
N3 N4 C28 C29 -0.4(4) . . . . ?
N3 N4 C28 C27 -179.8(3) . . . . ?
N3 C30 C29 C28 -1.0(4) . . . . ?
N1 N2 C33 C34 0.0(4) . . . . ?
N1 N2 C33 C32 -178.4(3) . . . . ?
N1 C35 C34 C33 0.1(4) . . . . ?
N8 Si2 N7 Y1 5.14(15) . . . . ?
N8 Si2 N7 Si3 -168.9(2) . . . . ?
N8 C3 C1 C2 11.9(7) . . . . ?
N2 N1 C35 C34 -0.1(4) . . . . ?
N2 N1 C35 C36 179.1(3) . . . . ?
N2 N1 B1 N3 68.2(4) . . . . ?
N2 N1 B1 N5 -53.8(4) . . . . ?
N2 C33 C34 C35 -0.1(5) . . . . ?
N4 N3 C30 C31 -177.2(3) . . . . ?
N4 N3 C30 C29 0.8(4) . . . . ?
N4 N3 B1 N1 -57.4(4) . . . . ?
N4 N3 B1 N5 64.4(4) . . . . ?
N4 C28 C29 C30 0.9(5) . . . . ?
N7 Si2 N8 Y1 -5.18(16) . . . . ?
N7 Si2 N8 C3 161.8(4) . . . . ?
N10 Si1 C16 C21 64.8(4) . . . . ?
N10 Si1 C16 C17 -119.6(3) . . . . ?
N10 C2 C1 C3 -18.3(7) . . . . ?
N5 N6 C38 C39 -0.5(5) . . . . ?
N5 N6 C38 C37 179.3(4) . . . . ?
N5 C40 C39 C38 0.2(5) . . . . ?
N6 N5 C40 C39 -0.5(4) . . . . ?
N6 N5 C40 C41 179.5(4) . . . . ?
N6 N5 B1 N3 -65.8(4) . . . . ?
N6 N5 B1 N1 56.8(5) . . . . ?
C30 N3 N4 Y1 176.8(2) . . . . ?
C30 N3 N4 C28 -0.3(4) . . . . ?
C30 N3 B1 N1 121.1(4) . . . . ?
C30 N3 B1 N5 -117.1(4) . . . . ?
C16 Si1 N10 Y1 -142.62(18) . . . . ?
C16 Si1 N10 C2 35.8(4) . . . . ?
C16 C21 C20 C19 -1.4(6) . . . . ?
C16 C17 C18 C19 -0.1(7) . . . . ?
C21 C16 C17 C18 -1.2(6) . . . . ?
C21 C20 C19 C18 -0.1(7) . . . . ?
C10 C3 C1 C2 -166.0(4) . . . . ?
C10 C15 C14 C13 1.7(7) . . . . ?
C10 C11 C12 C13 1.3(8) . . . . ?
C6 C5 C2 N10 -106.5(4) . . . . ?
C6 C5 C2 C1 76.6(4) . . . . ?
C6 C5 C4 C9 1.4(6) . . . . ?
C6 C7 C8 C9 0.0(6) . . . . ?
C5 C6 C7 C8 1.5(6) . . . . ?
C5 C2 C1 C3 158.3(4) . . . . ?
C2 C5 C4 C9 177.5(4) . . . . ?
C3 C10 C15 C14 176.4(4) . . . . ?
C3 C10 C11 C12 -178.0(4) . . . . ?
C35 N1 N2 Y1 169.6(2) . . . . ?
C35 N1 N2 C33 0.1(4) . . . . ?
C35 N1 B1 N3 -116.7(4) . . . . ?
C35 N1 B1 N5 121.3(4) . . . . ?
C7 C6 C5 C2 -178.2(4) . . . . ?
C7 C6 C5 C4 -2.2(6) . . . . ?
C31 C30 C29 C28 176.9(4) . . . . ?
C40 N5 N6 Y1 -172.5(2) . . . . ?
C40 N5 N6 C38 0.6(4) . . . . ?
C40 N5 B1 N3 116.0(4) . . . . ?
C40 N5 B1 N1 -121.4(4) . . . . ?
C40 C39 C38 N6 0.2(5) . . . . ?
C40 C39 C38 C37 -179.6(4) . . . . ?
C20 C19 C18 C17 0.8(7) . . . . ?
C43 C44 C45 C46 -0.5(8) . . . . ?
C43 C48 C47 C46 0.4(9) . . . . ?
C15 C10 C3 N8 54.3(5) . . . . ?
C15 C10 C3 C1 -127.8(4) . . . . ?
C15 C10 C11 C12 -1.0(7) . . . . ?
C15 C14 C13 C12 -1.4(8) . . . . ?
C8 C9 C4 C5 0.0(6) . . . . ?
C27 C28 C29 C30 -179.8(4) . . . . ?
C4 C5 C2 N10 77.6(5) . . . . ?
C4 C5 C2 C1 -99.3(4) . . . . ?
C4 C9 C8 C7 -0.7(6) . . . . ?
C42 C43 C44 C45 -178.3(5) . . . . ?
C42 C43 C48 C47 178.3(5) . . . . ?
C17 C16 C21 C20 2.0(6) . . . . ?
C11 C10 C3 N8 -128.8(4) . . . . ?
C11 C10 C3 C1 49.1(5) . . . . ?
C11 C10 C15 C14 -0.5(6) . . . . ?
C11 C12 C13 C14 -0.1(8) . . . . ?
C36 C35 C34 C33 -179.0(4) . . . . ?
C41 C40 C39 C38 -179.8(4) . . . . ?
C32 C33 C34 C35 178.3(4) . . . . ?
C23 Si2 N8 Y1 115.90(19) . . . . ?
C23 Si2 N8 C3 -77.1(4) . . . . ?
C23 Si2 N7 Y1 -116.4(2) . . . . ?
C23 Si2 N7 Si3 69.6(3) . . . . ?
C44 C43 C48 C47 -0.8(8) . . . . ?
C22 Si2 N8 Y1 -125.58(18) . . . . ?
C22 Si2 N8 C3 41.4(4) . . . . ?
C22 Si2 N7 Y1 119.0(2) . . . . ?
C22 Si2 N7 Si3 -55.0(3) . . . . ?
C26 Si3 N7 Y1 12.8(3) . . . . ?
C26 Si3 N7 Si2 -176.0(2) . . . . ?
B1 N3 N4 Y1 -4.4(4) . . . . ?
B1 N3 N4 C28 178.5(3) . . . . ?
B1 N3 C30 C31 4.1(6) . . . . ?
B1 N3 C30 C29 -177.8(4) . . . . ?
B1 N1 N2 Y1 -14.4(4) . . . . ?
B1 N1 N2 C33 176.1(3) . . . . ?
B1 N1 C35 C34 -175.7(4) . . . . ?
B1 N1 C35 C36 3.5(6) . . . . ?
B1 N5 N6 Y1 9.0(4) . . . . ?
B1 N5 N6 C38 -177.9(4) . . . . ?
B1 N5 C40 C39 177.9(4) . . . . ?
B1 N5 C40 C41 -2.1(6) . . . . ?
C48 C43 C44 C45 0.9(7) . . . . ?
C45 C46 C47 C48 0.0(9) . . . . ?
C25 Si3 N7 Y1 135.5(3) . . . . ?
C25 Si3 N7 Si2 -53.4(3) . . . . ?
C24 Si3 N7 Y1 -106.7(3) . . . . ?
C24 Si3 N7 Si2 64.4(3) . . . . ?
C47 C46 C45 C44 0.1(9) . . . . ?

_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_ga_220212b
_database_code_depnum_ccdc_archive 'CCDC 2209452'
loop_
_audit_author_name
_audit_author_address
'Jiamin Cai'
;Fudan University
China
;
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-02-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H59 B F N8 O Si3 Y'
_chemical_formula_sum            'C39 H59 B F N8 O Si3 Y'
_chemical_formula_weight         858.93
_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'
F F 0.0583 0.0400 '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'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 '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                   9.7140(3)
_cell_length_b                   10.5154(3)
_cell_length_c                   21.8740(7)
_cell_angle_alpha                98.5180(10)
_cell_angle_beta                 93.9370(10)
_cell_angle_gamma                94.1280(10)
_cell_volume                     2196.84(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      51
_cell_measurement_theta_min      3.5
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.669
_exptl_absorpt_coefficient_mu    1.991
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5824
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21343
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        50.440
_diffrn_reflns_theta_max         50.439
_diffrn_reflns_theta_min         3.862
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1999426
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.91
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6603
_reflns_number_total             6956
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.654
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6956
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.039
_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)+(0.0545P)²+2.1872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1053
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All Si(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C21(H21), B1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C23(H23A,H23B), C36(H36A,H36B), C38(H38A,H38B), C39(H39A,H39B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C29(H29), C31(H31), C35(H35), C25(H25), C28(H28),
 C32(H32), C34(H34), C26(H26), C33(H33)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C11(H11A,H11B,H11C), C1(H1A,H1B,
 H1C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C15(H15A,H15B,H15C), C5(H5A,
 H5B,H5C), C17(H17A,H17B,H17C), C6(H6A,H6B,H6C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_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
Y1 Y 0.62972(2) 0.57309(2) 0.76886(2) 0.02717(10) Uani 1 1 d . . . . .
Si1 Si 0.46944(7) 0.31064(7) 0.72875(4) 0.03131(18) Uani 1 1 d . . . . .
Si2 Si 0.53687(8) 0.32863(7) 0.86707(4) 0.03485(19) Uani 1 1 d . . . . .
Si3 Si 0.89786(9) 0.50692(8) 0.66008(4) 0.0425(2) Uani 1 1 d . . . . .
H3A H 0.918(3) 0.601(3) 0.6197(15) 0.051 Uiso 1 1 d . U . . .
H3B H 0.983(3) 0.550(3) 0.7143(15) 0.051 Uiso 1 1 d . U . . .
O1 O 0.4416(2) 0.70491(18) 0.74470(10) 0.0399(5) Uani 1 1 d . . . . .
N6 N 0.8531(2) 0.8391(2) 0.81660(11) 0.0303(5) Uani 1 1 d . . . . .
N4 N 0.8984(2) 0.6548(2) 0.87576(10) 0.0302(5) Uani 1 1 d . . . . .
N8 N 0.7003(2) 0.7897(2) 0.90078(10) 0.0311(5) Uani 1 1 d . . . . .
N3 N 0.8510(2) 0.5576(2) 0.82785(11) 0.0306(5) Uani 1 1 d . . . . .
N1 N 0.5399(2) 0.3898(2) 0.79888(11) 0.0301(5) Uani 1 1 d . . . . .
N7 N 0.5957(2) 0.7066(2) 0.86816(11) 0.0322(5) Uani 1 1 d . . . . .
N5 N 0.7685(2) 0.7826(2) 0.76537(11) 0.0328(5) Uani 1 1 d . . . . .
N2 N 0.7339(2) 0.4823(2) 0.68174(11) 0.0354(5) Uani 1 1 d . . . . .
C14 C 0.9925(3) 0.6115(3) 0.91416(13) 0.0344(6) Uani 1 1 d . . . . .
C12 C 0.9207(3) 0.4555(3) 0.83667(14) 0.0331(6) Uani 1 1 d . . . . .
C9 C 0.9289(3) 0.9429(3) 0.80284(14) 0.0340(6) Uani 1 1 d . . . . .
C2 C 0.4838(3) 0.7212(3) 0.90049(14) 0.0367(6) Uani 1 1 d . . . . .
C22 C 0.6110(3) 0.4639(3) 0.64602(13) 0.0346(6) Uani 1 1 d . . . . .
C3 C 0.5160(3) 0.8123(3) 0.95331(14) 0.0406(7) Uani 1 1 d . . . . .
H3 H 0.455365 0.840563 0.983883 0.049 Uiso 1 1 calc R U . . .
C21 C 0.4915(3) 0.4216(3) 0.66982(13) 0.0343(6) Uani 1 1 d . . . . .
H21 H 0.404506 0.454518 0.653405 0.041 Uiso 1 1 calc R U . . .
C8 C 0.8928(3) 0.9543(3) 0.74224(14) 0.0385(7) Uani 1 1 d . . . . .
H8 H 0.928946 1.017841 0.719636 0.046 Uiso 1 1 calc R U . . .
C13 C 1.0095(3) 0.4859(3) 0.89039(14) 0.0380(7) Uani 1 1 d . . . . .
H13 H 1.069993 0.430544 0.907269 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6534(3) 0.8533(3) 0.95231(13) 0.0362(6) Uani 1 1 d . . . . .
C20 C 0.5514(3) 0.1595(3) 0.69988(16) 0.0455(7) Uani 1 1 d . . . . .
H20A H 0.650813 0.179785 0.697726 0.068 Uiso 1 1 calc R U . . .
H20B H 0.508890 0.122956 0.658498 0.068 Uiso 1 1 calc R U . . .
H20C H 0.537238 0.096871 0.728323 0.068 Uiso 1 1 calc R U . . .
C16 C 0.6268(3) 0.4404(3) 0.93430(14) 0.0408(7) Uani 1 1 d . . . . .
H16A H 0.722332 0.462596 0.925468 0.061 Uiso 1 1 calc R U . . .
H16B H 0.627088 0.398230 0.971372 0.061 Uiso 1 1 calc R U . . .
H16C H 0.578181 0.519097 0.941423 0.061 Uiso 1 1 calc R U . . .
C7 C 0.7921(3) 0.8532(3) 0.72068(14) 0.0354(6) Uani 1 1 d . . . . .
C11 C 0.9016(3) 0.3321(3) 0.79237(16) 0.0429(7) Uani 1 1 d . . . . .
H11A H 0.811015 0.325948 0.768990 0.064 Uiso 1 1 calc R U . . .
H11B H 0.906615 0.259242 0.815417 0.064 Uiso 1 1 calc R U . . .
H11C H 0.974688 0.330139 0.763581 0.064 Uiso 1 1 calc R U . . .
C30 C 0.9671(3) 0.3607(3) 0.61725(14) 0.0437(7) Uani 1 1 d . . . . .
C1 C 0.3495(3) 0.6433(3) 0.88007(16) 0.0465(8) Uani 1 1 d . . . . .
H1A H 0.316046 0.604094 0.914792 0.070 Uiso 1 1 calc R U . . .
H1B H 0.363111 0.575325 0.845745 0.070 Uiso 1 1 calc R U . . .
H1C H 0.281327 0.699457 0.866262 0.070 Uiso 1 1 calc R U . . .
C10 C 1.0311(3) 1.0258(3) 0.84876(16) 0.0461(8) Uani 1 1 d . . . . .
H10A H 0.982346 1.069872 0.882439 0.069 Uiso 1 1 calc R U . . .
H10B H 1.080385 1.089958 0.828175 0.069 Uiso 1 1 calc R U . . .
H10C H 1.097658 0.971845 0.865779 0.069 Uiso 1 1 calc R U . . .
C19 C 0.2781(3) 0.2673(3) 0.72512(16) 0.0465(8) Uani 1 1 d . . . . .
H19A H 0.259166 0.203292 0.752420 0.070 Uiso 1 1 calc R U . . .
H19B H 0.244005 0.231241 0.682421 0.070 Uiso 1 1 calc R U . . .
H19C H 0.231114 0.344838 0.738613 0.070 Uiso 1 1 calc R U . . .
C15 C 1.0578(3) 0.6922(3) 0.97228(15) 0.0478(8) Uani 1 1 d . . . . .
H15A H 1.115717 0.764788 0.961711 0.072 Uiso 1 1 calc R U . . .
H15B H 1.115112 0.639667 0.995406 0.072 Uiso 1 1 calc R U . . .
H15C H 0.985313 0.725258 0.997843 0.072 Uiso 1 1 calc R U . . .
C5 C 0.7434(4) 0.9490(3) 0.99826(15) 0.0483(8) Uani 1 1 d . . . . .
H5A H 0.689302 0.982334 1.032451 0.072 Uiso 1 1 calc R U . . .
H5B H 0.777961 1.020534 0.977886 0.072 Uiso 1 1 calc R U . . .
H5C H 0.821725 0.906920 1.014543 0.072 Uiso 1 1 calc R U . . .
C37 C 0.3067(3) 0.6620(3) 0.71277(18) 0.0517(9) Uani 1 1 d . . . . .
H37A H 0.269924 0.580614 0.725646 0.062 Uiso 1 1 calc R U . . .
H37B H 0.312905 0.647221 0.667312 0.062 Uiso 1 1 calc R U . . .
C23 C 0.6028(4) 0.4945(3) 0.57974(14) 0.0450(7) Uani 1 1 d . . . . .
H23A H 0.510155 0.522927 0.569514 0.054 Uiso 1 1 calc R U . . .
H23B H 0.672590 0.566314 0.576942 0.054 Uiso 1 1 calc R U . . .
C24 C 0.6278(3) 0.3791(3) 0.53326(14) 0.0445(7) Uani 1 1 d . . . . .
B1 B 0.8482(3) 0.7913(3) 0.87949(15) 0.0314(7) Uani 1 1 d . . . . .
H1 H 0.910760 0.851406 0.910906 0.038 Uiso 1 1 calc R U . . .
C36 C 0.4456(4) 0.8440(3) 0.7629(2) 0.0613(10) Uani 1 1 d . . . . .
H36A H 0.477434 0.867483 0.807351 0.074 Uiso 1 1 calc R U . . .
H36B H 0.511224 0.887768 0.738468 0.074 Uiso 1 1 calc R U . . .
C17 C 0.3556(4) 0.2905(4) 0.88833(17) 0.0581(9) Uani 1 1 d . . . . .
H17A H 0.297487 0.358516 0.878785 0.087 Uiso 1 1 calc R U . . .
H17B H 0.357354 0.285450 0.932758 0.087 Uiso 1 1 calc R U . . .
H17C H 0.317546 0.207563 0.864523 0.087 Uiso 1 1 calc R U . . .
F1 F 0.6972(5) 0.0653(4) 0.40663(16) 0.1610(19) Uani 1 1 d . . . . .
C29 C 0.7439(4) 0.3786(4) 0.49990(15) 0.0589(9) Uani 1 1 d . . . . .
H29 H 0.808137 0.452744 0.506484 0.071 Uiso 1 1 calc R U . . .
C6 C 0.7148(4) 0.8238(3) 0.65824(15) 0.0489(8) Uani 1 1 d . . . . .
H6A H 0.671748 0.900750 0.648696 0.073 Uiso 1 1 calc R U . . .
H6B H 0.642799 0.753417 0.658092 0.073 Uiso 1 1 calc R U . . .
H6C H 0.778955 0.797795 0.626924 0.073 Uiso 1 1 calc R U . . .
C31 C 0.9140(4) 0.2356(4) 0.61843(17) 0.0594(9) Uani 1 1 d . . . . .
H31 H 0.837160 0.220830 0.641812 0.071 Uiso 1 1 calc R U . . .
C35 C 1.0792(4) 0.3770(4) 0.58213(16) 0.0626(10) Uani 1 1 d . . . . .
H35 H 1.118777 0.461774 0.580838 0.075 Uiso 1 1 calc R U . . .
C38 C 0.2143(4) 0.7691(3) 0.7309(2) 0.0662(11) Uani 1 1 d . . . . .
H38A H 0.152520 0.783006 0.695025 0.079 Uiso 1 1 calc R U . . .
H38B H 0.157133 0.749405 0.764665 0.079 Uiso 1 1 calc R U . . .
C18 C 0.6216(5) 0.1727(4) 0.86614(19) 0.0674(11) Uani 1 1 d . . . . .
H18A H 0.588319 0.113368 0.828306 0.101 Uiso 1 1 calc R U . . .
H18B H 0.598356 0.133634 0.902492 0.101 Uiso 1 1 calc R U . . .
H18C H 0.722313 0.190105 0.867149 0.101 Uiso 1 1 calc R U . . .
C25 C 0.5359(4) 0.2702(4) 0.52253(18) 0.0649(10) Uani 1 1 d . . . . .
H25 H 0.455975 0.267356 0.545171 0.078 Uiso 1 1 calc R U . . .
C28 C 0.7694(5) 0.2740(5) 0.45739(19) 0.0846(15) Uani 1 1 d . . . . .
H28 H 0.850443 0.274601 0.435470 0.102 Uiso 1 1 calc R U . . .
C27 C 0.6749(8) 0.1701(5) 0.4479(2) 0.0981(18) Uani 1 1 d . . . . .
C32 C 0.9710(6) 0.1313(4) 0.5861(2) 0.0805(13) Uani 1 1 d . . . . .
H32 H 0.934049 0.046003 0.588061 0.097 Uiso 1 1 calc R U . . .
C34 C 1.1339(4) 0.2740(6) 0.5493(2) 0.0840(15) Uani 1 1 d . . . . .
H34 H 1.209377 0.287883 0.525010 0.101 Uiso 1 1 calc R U . . .
C39 C 0.3134(6) 0.8828(6) 0.7521(3) 0.1036(17) Uiso 1 1 d . . . . .
H39A H 0.313911 0.940506 0.720236 0.124 Uiso 1 1 calc R U . . .
H39B H 0.284590 0.931555 0.790787 0.124 Uiso 1 1 calc R U . . .
C26 C 0.5585(7) 0.1652(4) 0.4793(2) 0.0960(18) Uani 1 1 d . . . . .
H26 H 0.494134 0.091052 0.471596 0.115 Uiso 1 1 calc R U . . .
C33 C 1.0801(6) 0.1508(6) 0.5516(2) 0.0872(16) Uani 1 1 d . . . . .
H33 H 1.118512 0.079323 0.529130 0.105 Uiso 1 1 calc R U . . .


_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
Y1 Si1 3.0473(7) . ?
Y1 O1 2.4471(19) . ?
Y1 N3 2.458(2) . ?
Y1 N1 2.263(2) . ?
Y1 N7 2.462(2) . ?
Y1 N5 2.512(2) . ?
Y1 N2 2.331(2) . ?
Y1 C22 2.750(3) . ?
Y1 C21 2.702(3) . ?
Si1 N1 1.706(2) . ?
Si1 C21 1.876(3) . ?
Si1 C20 1.874(3) . ?
Si1 C19 1.875(3) . ?
Si2 N1 1.711(2) . ?
Si2 C16 1.863(3) . ?
Si2 C17 1.883(3) . ?
Si2 C18 1.885(4) . ?
Si3 H3A 1.43(3) . ?
Si3 H3B 1.40(3) . ?
Si3 N2 1.705(2) . ?
Si3 C30 1.871(3) . ?
O1 C37 1.451(4) . ?
O1 C36 1.454(4) . ?
N6 N5 1.375(3) . ?
N6 C9 1.355(3) . ?
N6 B1 1.535(4) . ?
N4 N3 1.380(3) . ?
N4 C14 1.348(3) . ?
N4 B1 1.542(4) . ?
N8 N7 1.376(3) . ?
N8 C4 1.348(4) . ?
N8 B1 1.540(4) . ?
N3 C12 1.341(3) . ?
N7 C2 1.342(4) . ?
N5 C7 1.334(4) . ?
N2 C22 1.367(4) . ?
C14 C13 1.372(4) . ?
C14 C15 1.494(4) . ?
C12 C13 1.392(4) . ?
C12 C11 1.491(4) . ?
C9 C8 1.372(4) . ?
C9 C10 1.495(4) . ?
C2 C3 1.389(4) . ?
C2 C1 1.493(4) . ?
C22 C21 1.375(4) . ?
C22 C23 1.529(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(4) . ?
C21 H21 1.0000 . ?
C8 H8 0.9500 . ?
C8 C7 1.396(4) . ?
C13 H13 0.9500 . ?
C4 C5 1.497(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C7 C6 1.492(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C30 C31 1.383(5) . ?
C30 C35 1.390(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.515(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.508(4) . ?
C24 C29 1.385(5) . ?
C24 C25 1.381(5) . ?
B1 H1 1.0000 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C39 1.391(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
F1 C27 1.358(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.380(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.385(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.370(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.477(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.385(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.356(8) . ?
C27 C26 1.364(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.364(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.370(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C26 H26 0.9500 . ?
C33 H33 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 Y1 Si1 97.14(5) . . ?
O1 Y1 N3 148.13(7) . . ?
O1 Y1 N7 75.14(7) . . ?
O1 Y1 N5 80.51(7) . . ?
O1 Y1 C22 88.76(8) . . ?
O1 Y1 C21 78.54(8) . . ?
N3 Y1 Si1 112.33(5) . . ?
N3 Y1 N7 79.18(7) . . ?
N3 Y1 N5 75.15(7) . . ?
N3 Y1 C22 115.68(8) . . ?
N3 Y1 C21 132.64(8) . . ?
N1 Y1 Si1 33.52(6) . . ?
N1 Y1 O1 109.24(7) . . ?
N1 Y1 N3 90.64(7) . . ?
N1 Y1 N7 93.30(8) . . ?
N1 Y1 N5 163.44(8) . . ?
N1 Y1 N2 99.02(8) . . ?
N1 Y1 C22 92.74(8) . . ?
N1 Y1 C21 70.91(8) . . ?
N7 Y1 Si1 121.26(5) . . ?
N7 Y1 N5 75.93(8) . . ?
N7 Y1 C22 163.88(8) . . ?
N7 Y1 C21 142.62(8) . . ?
N5 Y1 Si1 161.69(6) . . ?
N5 Y1 C22 101.00(8) . . ?
N5 Y1 C21 125.09(8) . . ?
N2 Y1 Si1 75.51(6) . . ?
N2 Y1 O1 113.54(8) . . ?
N2 Y1 N3 86.40(8) . . ?
N2 Y1 N7 161.12(8) . . ?
N2 Y1 N5 88.70(8) . . ?
N2 Y1 C22 29.79(8) . . ?
N2 Y1 C21 55.89(8) . . ?
C22 Y1 Si1 60.71(6) . . ?
C21 Y1 Si1 37.47(6) . . ?
C21 Y1 C22 29.21(8) . . ?
N1 Si1 Y1 47.10(7) . . ?
N1 Si1 C21 108.18(12) . . ?
N1 Si1 C20 114.62(13) . . ?
N1 Si1 C19 114.49(14) . . ?
C21 Si1 Y1 61.23(9) . . ?
C20 Si1 Y1 124.03(10) . . ?
C20 Si1 C21 106.99(14) . . ?
C20 Si1 C19 107.04(15) . . ?
C19 Si1 Y1 128.90(11) . . ?
C19 Si1 C21 104.85(14) . . ?
N1 Si2 C16 113.08(12) . . ?
N1 Si2 C17 112.54(14) . . ?
N1 Si2 C18 113.99(15) . . ?
C16 Si2 C17 106.48(16) . . ?
C16 Si2 C18 105.28(18) . . ?
C17 Si2 C18 104.74(19) . . ?
H3A Si3 H3B 106.9(19) . . ?
N2 Si3 H3A 116.3(13) . . ?
N2 Si3 H3B 106.9(14) . . ?
N2 Si3 C30 114.69(13) . . ?
C30 Si3 H3A 102.8(13) . . ?
C30 Si3 H3B 108.9(14) . . ?
C37 O1 Y1 127.92(17) . . ?
C37 O1 C36 107.5(2) . . ?
C36 O1 Y1 124.55(17) . . ?
N5 N6 B1 122.1(2) . . ?
C9 N6 N5 109.6(2) . . ?
C9 N6 B1 128.1(2) . . ?
N3 N4 B1 121.6(2) . . ?
C14 N4 N3 110.0(2) . . ?
C14 N4 B1 128.4(2) . . ?
N7 N8 B1 120.4(2) . . ?
C4 N8 N7 109.9(2) . . ?
C4 N8 B1 129.5(2) . . ?
N4 N3 Y1 119.25(15) . . ?
C12 N3 Y1 131.29(18) . . ?
C12 N3 N4 106.2(2) . . ?
Si1 N1 Y1 99.37(10) . . ?
Si1 N1 Si2 124.71(13) . . ?
Si2 N1 Y1 135.88(12) . . ?
N8 N7 Y1 121.99(16) . . ?
C2 N7 Y1 131.84(19) . . ?
C2 N7 N8 106.1(2) . . ?
N6 N5 Y1 119.21(15) . . ?
C7 N5 Y1 134.03(19) . . ?
C7 N5 N6 106.4(2) . . ?
Si3 N2 Y1 130.98(13) . . ?
C22 N2 Y1 92.33(16) . . ?
C22 N2 Si3 129.3(2) . . ?
N4 C14 C13 107.6(2) . . ?
N4 C14 C15 122.8(3) . . ?
C13 C14 C15 129.6(3) . . ?
N3 C12 C13 109.7(2) . . ?
N3 C12 C11 122.0(3) . . ?
C13 C12 C11 128.2(3) . . ?
N6 C9 C8 107.9(2) . . ?
N6 C9 C10 123.0(3) . . ?
C8 C9 C10 129.1(3) . . ?
N7 C2 C3 110.1(3) . . ?
N7 C2 C1 121.7(3) . . ?
C3 C2 C1 128.2(3) . . ?
N2 C22 Y1 57.88(14) . . ?
N2 C22 C21 120.5(3) . . ?
N2 C22 C23 120.6(3) . . ?
C21 C22 Y1 73.49(16) . . ?
C21 C22 C23 118.8(3) . . ?
C23 C22 Y1 143.67(19) . . ?
C2 C3 H3 127.0 . . ?
C4 C3 C2 106.0(3) . . ?
C4 C3 H3 127.0 . . ?
Y1 C21 H21 115.6 . . ?
Si1 C21 Y1 81.30(10) . . ?
Si1 C21 H21 115.6 . . ?
C22 C21 Y1 77.31(17) . . ?
C22 C21 Si1 128.9(2) . . ?
C22 C21 H21 115.6 . . ?
C9 C8 H8 127.1 . . ?
C9 C8 C7 105.8(2) . . ?
C7 C8 H8 127.1 . . ?
C14 C13 C12 106.4(2) . . ?
C14 C13 H13 126.8 . . ?
C12 C13 H13 126.8 . . ?
N8 C4 C3 107.9(3) . . ?
N8 C4 C5 122.9(3) . . ?
C3 C4 C5 129.3(3) . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C7 C8 110.2(3) . . ?
N5 C7 C6 122.0(3) . . ?
C8 C7 C6 127.8(3) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C31 C30 Si3 124.0(3) . . ?
C31 C30 C35 117.1(3) . . ?
C35 C30 Si3 118.8(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
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 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1 C37 H37A 110.5 . . ?
O1 C37 H37B 110.5 . . ?
O1 C37 C38 105.9(3) . . ?
H37A C37 H37B 108.7 . . ?
C38 C37 H37A 110.5 . . ?
C38 C37 H37B 110.5 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C22 111.9(2) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C29 C24 C23 121.1(3) . . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 C29 117.6(4) . . ?
N6 B1 N4 110.7(2) . . ?
N6 B1 N8 110.9(2) . . ?
N6 B1 H1 108.6 . . ?
N4 B1 H1 108.6 . . ?
N8 B1 N4 109.4(2) . . ?
N8 B1 H1 108.6 . . ?
O1 C36 H36A 109.9 . . ?
O1 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C39 C36 O1 108.8(3) . . ?
C39 C36 H36A 109.9 . . ?
C39 C36 H36B 109.9 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24 C29 H29 118.9 . . ?
C28 C29 C24 122.2(4) . . ?
C28 C29 H29 118.9 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(4) . . ?
C32 C31 H31 119.4 . . ?
C30 C35 H35 119.2 . . ?
C34 C35 C30 121.7(4) . . ?
C34 C35 H35 119.2 . . ?
C37 C38 H38A 111.1 . . ?
C37 C38 H38B 111.1 . . ?
H38A C38 H38B 109.0 . . ?
C39 C38 C37 103.4(3) . . ?
C39 C38 H38A 111.1 . . ?
C39 C38 H38B 111.1 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C29 C28 H28 121.1 . . ?
C27 C28 C29 117.9(5) . . ?
C27 C28 H28 121.1 . . ?
F1 C27 C26 118.0(6) . . ?
C28 C27 F1 119.3(7) . . ?
C28 C27 C26 122.6(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(5) . . ?
C33 C32 H32 119.9 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.1(4) . . ?
C33 C34 H34 120.0 . . ?
C36 C39 C38 110.1(4) . . ?
C36 C39 H39A 109.6 . . ?
C36 C39 H39B 109.6 . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
H39A C39 H39B 108.2 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.7(5) . . ?
C27 C26 H26 120.6 . . ?
C32 C33 C34 119.8(4) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?

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
Y1 Si1 N1 Si2 -178.3(2) . . . . ?
Y1 Si1 C21 C22 65.9(3) . . . . ?
Y1 O1 C37 C38 159.2(2) . . . . ?
Y1 O1 C36 C39 -168.7(3) . . . . ?
Y1 N3 C12 C13 -157.41(19) . . . . ?
Y1 N3 C12 C11 23.8(4) . . . . ?
Y1 N7 C2 C3 -177.77(19) . . . . ?
Y1 N7 C2 C1 3.9(4) . . . . ?
Y1 N5 C7 C8 -172.20(19) . . . . ?
Y1 N5 C7 C6 9.2(4) . . . . ?
Y1 N2 C22 C21 -40.5(3) . . . . ?
Y1 N2 C22 C23 137.2(2) . . . . ?
Y1 C22 C21 Si1 -67.6(2) . . . . ?
Y1 C22 C23 C24 166.5(2) . . . . ?
Si3 N2 C22 Y1 -151.7(3) . . . . ?
Si3 N2 C22 C21 167.7(2) . . . . ?
Si3 N2 C22 C23 -14.5(4) . . . . ?
Si3 C30 C31 C32 -179.3(3) . . . . ?
Si3 C30 C35 C34 -179.5(3) . . . . ?
O1 C37 C38 C39 20.6(5) . . . . ?
O1 C36 C39 C38 4.4(6) . . . . ?
N6 N5 C7 C8 0.7(3) . . . . ?
N6 N5 C7 C6 -177.8(3) . . . . ?
N6 C9 C8 C7 0.2(3) . . . . ?
N4 N3 C12 C13 1.3(3) . . . . ?
N4 N3 C12 C11 -177.5(2) . . . . ?
N4 C14 C13 C12 -0.7(3) . . . . ?
N8 N7 C2 C3 -0.1(3) . . . . ?
N8 N7 C2 C1 -178.4(3) . . . . ?
N3 N4 C14 C13 1.5(3) . . . . ?
N3 N4 C14 C15 -176.9(3) . . . . ?
N3 N4 B1 N6 -47.1(3) . . . . ?
N3 N4 B1 N8 75.3(3) . . . . ?
N3 C12 C13 C14 -0.4(3) . . . . ?
N1 Si1 C21 Y1 3.98(11) . . . . ?
N1 Si1 C21 C22 69.8(3) . . . . ?
N7 N8 C4 C3 -0.5(3) . . . . ?
N7 N8 C4 C5 178.8(3) . . . . ?
N7 N8 B1 N6 65.9(3) . . . . ?
N7 N8 B1 N4 -56.5(3) . . . . ?
N7 C2 C3 C4 -0.2(3) . . . . ?
N5 N6 C9 C8 0.2(3) . . . . ?
N5 N6 C9 C10 179.9(3) . . . . ?
N5 N6 B1 N4 66.6(3) . . . . ?
N5 N6 B1 N8 -55.0(3) . . . . ?
N2 Si3 C30 C31 -19.2(3) . . . . ?
N2 Si3 C30 C35 161.2(3) . . . . ?
N2 C22 C21 Y1 35.0(2) . . . . ?
N2 C22 C21 Si1 -32.6(4) . . . . ?
N2 C22 C23 C24 90.3(3) . . . . ?
C14 N4 N3 Y1 160.04(17) . . . . ?
C14 N4 N3 C12 -1.8(3) . . . . ?
C14 N4 B1 N6 130.7(3) . . . . ?
C14 N4 B1 N8 -106.9(3) . . . . ?
C9 N6 N5 Y1 173.61(17) . . . . ?
C9 N6 N5 C7 -0.6(3) . . . . ?
C9 N6 B1 N4 -118.2(3) . . . . ?
C9 N6 B1 N8 120.2(3) . . . . ?
C9 C8 C7 N5 -0.6(3) . . . . ?
C9 C8 C7 C6 177.9(3) . . . . ?
C2 C3 C4 N8 0.4(3) . . . . ?
C2 C3 C4 C5 -178.8(3) . . . . ?
C22 C23 C24 C29 -113.7(3) . . . . ?
C22 C23 C24 C25 66.2(4) . . . . ?
C21 Si1 N1 Y1 -4.76(13) . . . . ?
C21 Si1 N1 Si2 176.98(15) . . . . ?
C21 C22 C23 C24 -91.9(3) . . . . ?
C4 N8 N7 Y1 178.34(17) . . . . ?
C4 N8 N7 C2 0.4(3) . . . . ?
C4 N8 B1 N6 -120.1(3) . . . . ?
C4 N8 B1 N4 117.5(3) . . . . ?
C20 Si1 N1 Y1 114.49(13) . . . . ?
C20 Si1 N1 Si2 -63.8(2) . . . . ?
C20 Si1 C21 Y1 -119.99(12) . . . . ?
C20 Si1 C21 C22 -54.1(3) . . . . ?
C16 Si2 N1 Y1 1.3(2) . . . . ?
C16 Si2 N1 Si1 178.86(15) . . . . ?
C11 C12 C13 C14 178.3(3) . . . . ?
C30 Si3 N2 Y1 146.10(16) . . . . ?
C30 Si3 N2 C22 -72.7(3) . . . . ?
C30 C31 C32 C33 -1.0(7) . . . . ?
C30 C35 C34 C33 -1.3(7) . . . . ?
C1 C2 C3 C4 177.9(3) . . . . ?
C10 C9 C8 C7 -179.4(3) . . . . ?
C19 Si1 N1 Y1 -121.25(13) . . . . ?
C19 Si1 N1 Si2 60.5(2) . . . . ?
C19 Si1 C21 Y1 126.55(12) . . . . ?
C19 Si1 C21 C22 -167.6(3) . . . . ?
C15 C14 C13 C12 177.6(3) . . . . ?
C37 O1 C36 C39 9.3(5) . . . . ?
C37 C38 C39 C36 -15.5(6) . . . . ?
C23 C22 C21 Y1 -142.7(2) . . . . ?
C23 C22 C21 Si1 149.6(2) . . . . ?
C23 C24 C29 C28 179.6(3) . . . . ?
C23 C24 C25 C26 179.2(4) . . . . ?
C24 C29 C28 C27 1.2(7) . . . . ?
C24 C25 C26 C27 1.0(7) . . . . ?
B1 N6 N5 Y1 -10.4(3) . . . . ?
B1 N6 N5 C7 175.4(2) . . . . ?
B1 N6 C9 C8 -175.5(3) . . . . ?
B1 N6 C9 C10 4.2(4) . . . . ?
B1 N4 N3 Y1 -21.8(3) . . . . ?
B1 N4 N3 C12 176.4(2) . . . . ?
B1 N4 C14 C13 -176.5(2) . . . . ?
B1 N4 C14 C15 5.1(4) . . . . ?
B1 N8 N7 Y1 -6.6(3) . . . . ?
B1 N8 N7 C2 175.4(2) . . . . ?
B1 N8 C4 C3 -175.0(3) . . . . ?
B1 N8 C4 C5 4.3(4) . . . . ?
C36 O1 C37 C38 -18.7(4) . . . . ?
C17 Si2 N1 Y1 122.0(2) . . . . ?
C17 Si2 N1 Si1 -60.4(2) . . . . ?
F1 C27 C26 C25 178.6(4) . . . . ?
C29 C24 C25 C26 -0.9(6) . . . . ?
C29 C28 C27 F1 -179.7(4) . . . . ?
C29 C28 C27 C26 -1.1(8) . . . . ?
C31 C30 C35 C34 0.9(6) . . . . ?
C31 C32 C33 C34 0.6(7) . . . . ?
C35 C30 C31 C32 0.3(6) . . . . ?
C35 C34 C33 C32 0.5(7) . . . . ?
C18 Si2 N1 Y1 -118.9(2) . . . . ?
C18 Si2 N1 Si1 58.7(2) . . . . ?
C25 C24 C29 C28 -0.3(6) . . . . ?
C28 C27 C26 C25 0.0(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_ga_220227a
_database_code_depnum_ccdc_archive 'CCDC 2209453'
loop_
_audit_author_name
_audit_author_address
'Jiamin Cai'
;Fudan University
China
;
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-09-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H62 B N8 O2 Si3 Y'
_chemical_formula_sum            'C40 H62 B N8 O2 Si3 Y'
_chemical_formula_weight         870.96
_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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 '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                   9.7543(3)
_cell_length_b                   10.6068(3)
_cell_length_c                   22.0190(7)
_cell_angle_alpha                98.8250(10)
_cell_angle_beta                 92.4230(10)
_cell_angle_gamma                96.4810(10)
_cell_volume                     2232.65(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      51.286
_cell_measurement_theta_min      3.836
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    1.953
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.2934
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27407
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        51.374
_diffrn_reflns_theta_max         51.374
_diffrn_reflns_theta_min         3.836
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1999426
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.91
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6303
_reflns_number_total             7355
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.080
_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)+(0.0842P)²+0.6425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1429
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All Si(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26), B1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C33(H33a,H33b), C19(H19a,H19b), C17(H17a,H17b), C16(H16a,H16b), C18(H18a,H18b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C39(H39), C28(H28), C32(H32), C35(H35), C38(H38),
 C29(H29), C36(H36), C31(H31), C30(H30)
2.d Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C21(H21a,H21b,H21c), C23(H23a,H23b,H23c), C10(H10a,H10b,
 H10c), C1(H1c,H1d,H1e), C6(H6a,H6b,H6c), C15(H15a,H15b,H15c), C24(H24a,H24b,
 H24c), C11(H11a,H11b,H11c), C22(H22a,H22b,H22c), C20(H20a,H20b,H20c), C40(H40a,
 H40b,H40c)
;
_atom_sites_solution_hydrogens   mixed
_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
Y1 Y 0.37680(3) 0.42741(2) 0.22918(2) 0.02925(13) Uani 1 1 d . . . . .
Si2 Si 0.54416(10) 0.68981(9) 0.26945(4) 0.0350(2) Uani 1 1 d . . . . .
Si3 Si 0.46888(11) 0.67709(9) 0.13367(4) 0.0384(3) Uani 1 1 d . . . . .
Si1 Si 0.11738(11) 0.48510(10) 0.34317(5) 0.0445(3) Uani 1 1 d . . . . .
H1A H 0.030(4) 0.427(4) 0.2912(18) 0.053 Uiso 1 1 d . U . . .
H1B H 0.100(4) 0.391(4) 0.3852(17) 0.053 Uiso 1 1 d . U . . .
O2 O 0.5657(2) 0.3005(2) 0.24546(11) 0.0419(6) Uani 1 1 d . . . . .
N2 N 0.2973(3) 0.2109(2) 0.09762(12) 0.0316(6) Uani 1 1 d . . . . .
N8 N 0.4680(3) 0.6133(2) 0.20035(12) 0.0327(6) Uani 1 1 d . . . . .
N1 N 0.4026(3) 0.2991(3) 0.12706(12) 0.0341(6) Uani 1 1 d . . . . .
N6 N 0.1051(3) 0.3422(3) 0.12752(12) 0.0321(6) Uani 1 1 d . . . . .
N4 N 0.1503(3) 0.1574(2) 0.18362(12) 0.0332(6) Uani 1 1 d . . . . .
N3 N 0.2362(3) 0.2162(2) 0.23327(12) 0.0332(6) Uani 1 1 d . . . . .
N5 N 0.1534(3) 0.4386(2) 0.17582(12) 0.0323(6) Uani 1 1 d . . . . .
N7 N 0.2806(3) 0.5124(3) 0.31907(13) 0.0365(7) Uani 1 1 d . . . . .
C4 C 0.3435(4) 0.1440(3) 0.04656(15) 0.0373(8) Uani 1 1 d . . . . .
C3 C 0.4787(4) 0.1887(3) 0.04306(16) 0.0402(8) Uani 1 1 d . . . . .
H3 H 0.538365 0.159380 0.012344 0.048 Uiso 1 1 calc R U . . .
C9 C 0.0790(4) 0.0482(3) 0.19685(16) 0.0370(8) Uani 1 1 d . . . . .
C2 C 0.5124(4) 0.2853(3) 0.09309(16) 0.0376(8) Uani 1 1 d . . . . .
C26 C 0.5225(4) 0.5767(3) 0.32655(15) 0.0375(8) Uani 1 1 d . . . . .
H26 H 0.609134 0.544428 0.340444 0.045 Uiso 1 1 calc R U . . .
C25 C 0.4045(4) 0.5319(3) 0.35221(15) 0.0375(8) Uani 1 1 d . . . . .
C8 C 0.1198(4) 0.0369(3) 0.25615(17) 0.0416(9) Uani 1 1 d . . . . .
H8 H 0.087362 -0.029612 0.278283 0.050 Uiso 1 1 calc R U . . .
C14 C 0.0136(3) 0.3859(3) 0.09007(16) 0.0364(8) Uani 1 1 d . . . . .
C5 C 0.2534(4) 0.0417(4) 0.00451(17) 0.0488(10) Uani 1 1 d . . . . .
H5A H 0.219586 -0.026757 0.027334 0.073 Uiso 1 1 calc R U . . .
H5B H 0.306526 0.006178 -0.029445 0.073 Uiso 1 1 calc R U . . .
H5C H 0.174642 0.078318 -0.012050 0.073 Uiso 1 1 calc R U . . .
C7 C 0.2176(4) 0.1416(3) 0.27727(16) 0.0383(8) Uani 1 1 d . . . . .
C21 C 0.3731(4) 0.5675(4) 0.06738(16) 0.0418(9) Uani 1 1 d . . . . .
H21A H 0.422053 0.492161 0.056500 0.063 Uiso 1 1 calc R U . . .
H21B H 0.367104 0.612902 0.031995 0.063 Uiso 1 1 calc R U . . .
H21C H 0.279744 0.539666 0.078779 0.063 Uiso 1 1 calc R U . . .
C12 C 0.0867(3) 0.5394(3) 0.16848(16) 0.0356(8) Uani 1 1 d . . . . .
O1 O 0.2811(5) 0.9151(4) 0.59081(17) 0.1002(13) Uani 1 1 d . . . . .
C13 C -0.0005(4) 0.5108(3) 0.11565(17) 0.0402(8) Uani 1 1 d . . . . .
H13 H -0.058520 0.566107 0.100070 0.048 Uiso 1 1 calc R U . . .
C23 C 0.4696(5) 0.8401(3) 0.30108(19) 0.0518(10) Uani 1 1 d . . . . .
H23A H 0.489403 0.904874 0.274315 0.078 Uiso 1 1 calc R U . . .
H23B H 0.511106 0.873210 0.342580 0.078 Uiso 1 1 calc R U . . .
H23C H 0.369349 0.820756 0.302864 0.078 Uiso 1 1 calc R U . . .
C10 C -0.0197(4) -0.0397(4) 0.15131(19) 0.0485(10) Uani 1 1 d . . . . .
H10A H -0.084966 0.010153 0.133364 0.073 Uiso 1 1 calc R U . . .
H10B H -0.070533 -0.104134 0.172071 0.073 Uiso 1 1 calc R U . . .
H10C H 0.031725 -0.082870 0.118617 0.073 Uiso 1 1 calc R U . . .
C1 C 0.6457(4) 0.3705(4) 0.10995(18) 0.0463(9) Uani 1 1 d . . . . .
H1C H 0.634921 0.433892 0.146276 0.069 Uiso 1 1 calc R U . . .
H1D H 0.671010 0.415122 0.075473 0.069 Uiso 1 1 calc R U . . .
H1E H 0.718441 0.318483 0.119139 0.069 Uiso 1 1 calc R U . . .
C27 C 0.0495(4) 0.6307(4) 0.38364(16) 0.0428(9) Uani 1 1 d . . . . .
C6 C 0.2975(5) 0.1732(4) 0.33781(17) 0.0493(10) Uani 1 1 d . . . . .
H6A H 0.235829 0.200501 0.370012 0.074 Uiso 1 1 calc R U . . .
H6B H 0.371702 0.242928 0.336301 0.074 Uiso 1 1 calc R U . . .
H6C H 0.337528 0.097105 0.347003 0.074 Uiso 1 1 calc R U . . .
C33 C 0.4143(4) 0.4982(4) 0.41754(16) 0.0464(9) Uani 1 1 d . . . . .
H33A H 0.350258 0.419768 0.419474 0.056 Uiso 1 1 calc R U . . .
H33B H 0.509402 0.479954 0.427341 0.056 Uiso 1 1 calc R U . . .
C34 C 0.3785(4) 0.6072(4) 0.46456(16) 0.0464(9) Uani 1 1 d . . . . .
C15 C -0.0490(4) 0.3085(4) 0.03126(17) 0.0498(10) Uani 1 1 d . . . . .
H15A H -0.105564 0.360732 0.009867 0.075 Uiso 1 1 calc R U . . .
H15B H -0.107209 0.232653 0.040065 0.075 Uiso 1 1 calc R U . . .
H15C H 0.024496 0.281038 0.005137 0.075 Uiso 1 1 calc R U . . .
C39 C 0.2632(5) 0.5942(4) 0.49809(17) 0.0524(10) Uani 1 1 d . . . . .
H39 H 0.206377 0.513888 0.491894 0.063 Uiso 1 1 calc R U . . .
C28 C -0.0755(4) 0.6200(4) 0.41055(19) 0.0551(11) Uani 1 1 d . . . . .
H28 H -0.127249 0.537477 0.407007 0.066 Uiso 1 1 calc R U . . .
B1 B 0.1516(4) 0.2068(4) 0.12137(18) 0.0337(9) Uani 1 1 d . . . . .
H1 H 0.086566 0.146674 0.090950 0.040 Uiso 1 1 calc R U . . .
C32 C 0.1207(5) 0.7537(4) 0.38948(19) 0.0547(11) Uani 1 1 d . . . . .
H32 H 0.207386 0.765883 0.371751 0.066 Uiso 1 1 calc R U . . .
C19 C 0.5560(4) 0.1618(3) 0.2302(2) 0.0545(11) Uani 1 1 d . . . . .
H19A H 0.483728 0.129481 0.196764 0.065 Uiso 1 1 calc R U . . .
H19B H 0.532401 0.121234 0.266611 0.065 Uiso 1 1 calc R U . . .
C24 C 0.7355(4) 0.7331(4) 0.26902(19) 0.0526(10) Uani 1 1 d . . . . .
H24A H 0.775648 0.751557 0.311455 0.079 Uiso 1 1 calc R U . . .
H24B H 0.754667 0.809338 0.249167 0.079 Uiso 1 1 calc R U . . .
H24C H 0.776309 0.661240 0.246218 0.079 Uiso 1 1 calc R U . . .
C11 C 0.1083(4) 0.6611(3) 0.21375(18) 0.0445(9) Uani 1 1 d . . . . .
H11A H 0.097405 0.734117 0.192342 0.067 Uiso 1 1 calc R U . . .
H11B H 0.201662 0.671390 0.233572 0.067 Uiso 1 1 calc R U . . .
H11C H 0.040130 0.657548 0.245064 0.067 Uiso 1 1 calc R U . . .
C22 C 0.6488(4) 0.7200(4) 0.10976(19) 0.0607(12) Uani 1 1 d . . . . .
H22A H 0.686195 0.805340 0.131526 0.091 Uiso 1 1 calc R U . . .
H22B H 0.646121 0.720503 0.065260 0.091 Uiso 1 1 calc R U . . .
H22C H 0.707781 0.656398 0.120030 0.091 Uiso 1 1 calc R U . . .
C35 C 0.4594(5) 0.7254(4) 0.47538(19) 0.0578(11) Uani 1 1 d . . . . .
H35 H 0.539259 0.738776 0.452818 0.069 Uiso 1 1 calc R U . . .
C17 C 0.7949(4) 0.2484(4) 0.2361(2) 0.0578(11) Uani 1 1 d . . . . .
H17A H 0.841853 0.285480 0.202735 0.069 Uiso 1 1 calc R U . . .
H17B H 0.865597 0.225203 0.264642 0.069 Uiso 1 1 calc R U . . .
C37 C 0.3076(6) 0.8090(5) 0.5506(2) 0.0677(13) Uani 1 1 d . . . . .
C38 C 0.2263(5) 0.6943(4) 0.54083(18) 0.0603(12) Uani 1 1 d . . . . .
H38 H 0.145357 0.682239 0.562788 0.072 Uiso 1 1 calc R U . . .
C16 C 0.7063(4) 0.3436(4) 0.2704(2) 0.0569(11) Uani 1 1 d . . . . .
H16A H 0.713922 0.342122 0.315249 0.068 Uiso 1 1 calc R U . . .
H16B H 0.735684 0.432155 0.263004 0.068 Uiso 1 1 calc R U . . .
C29 C -0.1284(5) 0.7240(5) 0.4423(2) 0.0637(12) Uani 1 1 d . . . . .
H29 H -0.214527 0.712738 0.460634 0.076 Uiso 1 1 calc R U . . .
C36 C 0.4252(6) 0.8244(5) 0.5188(2) 0.0729(14) Uani 1 1 d . . . . .
H36 H 0.483732 0.903759 0.526650 0.087 Uiso 1 1 calc R U . . .
C20 C 0.3858(6) 0.8301(4) 0.1387(2) 0.0716(14) Uani 1 1 d . . . . .
H20A H 0.285509 0.810164 0.139884 0.107 Uiso 1 1 calc R U . . .
H20B H 0.406804 0.871013 0.102638 0.107 Uiso 1 1 calc R U . . .
H20C H 0.422049 0.888603 0.176199 0.107 Uiso 1 1 calc R U . . .
C31 C 0.0669(6) 0.8584(5) 0.4208(2) 0.0684(13) Uani 1 1 d . . . . .
H31 H 0.116441 0.941734 0.423687 0.082 Uiso 1 1 calc R U . . .
C30 C -0.0557(6) 0.8438(5) 0.4474(2) 0.0700(14) Uani 1 1 d . . . . .
H30 H -0.090881 0.916278 0.469365 0.084 Uiso 1 1 calc R U . . .
C18 C 0.6933(5) 0.1323(4) 0.2100(3) 0.0784(16) Uani 1 1 d . . . . .
H18A H 0.692640 0.116402 0.164516 0.094 Uiso 1 1 calc R U . . .
H18B H 0.718573 0.054953 0.225780 0.094 Uiso 1 1 calc R U . . .
C40 C 0.1576(9) 0.9045(6) 0.6213(3) 0.117(3) Uani 1 1 d . . . . .
H40A H 0.079696 0.875267 0.590915 0.176 Uiso 1 1 calc R U . . .
H40B H 0.144693 0.988475 0.644382 0.176 Uiso 1 1 calc R U . . .
H40C H 0.162339 0.842307 0.649688 0.176 Uiso 1 1 calc R U . . .


_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
Y1 Si2 3.0484(10) . ?
Y1 O2 2.447(2) . ?
Y1 N8 2.262(3) . ?
Y1 N1 2.481(3) . ?
Y1 N3 2.507(3) . ?
Y1 N5 2.455(3) . ?
Y1 N7 2.326(3) . ?
Y1 C26 2.705(3) . ?
Y1 C25 2.755(3) . ?
Si2 N8 1.707(3) . ?
Si2 C26 1.869(3) . ?
Si2 C23 1.876(4) . ?
Si2 C24 1.872(4) . ?
Si3 N8 1.708(3) . ?
Si3 C21 1.864(4) . ?
Si3 C22 1.880(4) . ?
Si3 C20 1.884(4) . ?
Si1 H1A 1.42(4) . ?
Si1 H1B 1.46(4) . ?
Si1 N7 1.708(3) . ?
Si1 C27 1.865(4) . ?
O2 C19 1.449(4) . ?
O2 C16 1.452(5) . ?
N2 N1 1.375(4) . ?
N2 C4 1.357(4) . ?
N2 B1 1.533(5) . ?
N1 C2 1.341(4) . ?
N6 N5 1.383(4) . ?
N6 C14 1.357(4) . ?
N6 B1 1.543(5) . ?
N4 N3 1.372(4) . ?
N4 C9 1.359(4) . ?
N4 B1 1.541(5) . ?
N3 C7 1.347(4) . ?
N5 C12 1.340(4) . ?
N7 C25 1.362(4) . ?
C4 C3 1.360(5) . ?
C4 C5 1.488(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.385(5) . ?
C9 C8 1.376(5) . ?
C9 C10 1.493(5) . ?
C2 C1 1.496(5) . ?
C26 H26 1.0000 . ?
C26 C25 1.373(5) . ?
C25 C33 1.536(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.388(5) . ?
C14 C13 1.381(5) . ?
C14 C15 1.490(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 C6 1.487(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C12 C13 1.385(5) . ?
C12 C11 1.493(5) . ?
O1 C37 1.377(5) . ?
O1 C40 1.405(8) . ?
C13 H13 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C27 C28 1.379(6) . ?
C27 C32 1.392(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.512(5) . ?
C34 C39 1.377(6) . ?
C34 C35 1.386(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C38 1.396(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(6) . ?
B1 H1 1.0000 . ?
C32 H32 0.9500 . ?
C32 C31 1.382(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.481(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.388(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.535(6) . ?
C17 C18 1.513(6) . ?
C37 C38 1.358(7) . ?
C37 C36 1.377(7) . ?
C38 H38 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C29 H29 0.9500 . ?
C29 C30 1.370(7) . ?
C36 H36 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.358(7) . ?
C30 H30 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
O2 Y1 Si2 96.28(6) . . ?
O2 Y1 N1 74.80(8) . . ?
O2 Y1 N3 81.23(8) . . ?
O2 Y1 N5 147.67(8) . . ?
O2 Y1 C26 78.59(9) . . ?
O2 Y1 C25 89.40(9) . . ?
N8 Y1 Si2 33.54(7) . . ?
N8 Y1 O2 108.11(9) . . ?
N8 Y1 N1 93.19(9) . . ?
N8 Y1 N3 163.91(9) . . ?
N8 Y1 N5 91.37(9) . . ?
N8 Y1 N7 98.80(10) . . ?
N8 Y1 C26 70.79(10) . . ?
N8 Y1 C25 92.50(10) . . ?
N1 Y1 Si2 121.11(7) . . ?
N1 Y1 N3 76.34(9) . . ?
N1 Y1 C26 142.69(10) . . ?
N1 Y1 C25 164.18(10) . . ?
N3 Y1 Si2 161.29(6) . . ?
N3 Y1 C26 124.74(9) . . ?
N3 Y1 C25 100.82(10) . . ?
N5 Y1 Si2 113.28(6) . . ?
N5 Y1 N1 78.69(9) . . ?
N5 Y1 N3 74.77(9) . . ?
N5 Y1 C26 133.17(10) . . ?
N5 Y1 C25 115.93(10) . . ?
N7 Y1 Si2 75.35(7) . . ?
N7 Y1 O2 114.31(9) . . ?
N7 Y1 N1 161.36(10) . . ?
N7 Y1 N3 88.70(9) . . ?
N7 Y1 N5 86.77(9) . . ?
N7 Y1 C26 55.65(11) . . ?
N7 Y1 C25 29.60(10) . . ?
C26 Y1 Si2 37.31(7) . . ?
C26 Y1 C25 29.11(11) . . ?
C25 Y1 Si2 60.52(8) . . ?
N8 Si2 Y1 47.07(9) . . ?
N8 Si2 C26 108.26(14) . . ?
N8 Si2 C23 114.18(17) . . ?
N8 Si2 C24 114.19(17) . . ?
C26 Si2 Y1 61.32(11) . . ?
C26 Si2 C23 107.92(17) . . ?
C26 Si2 C24 104.63(18) . . ?
C23 Si2 Y1 124.84(14) . . ?
C24 Si2 Y1 128.08(14) . . ?
C24 Si2 C23 107.1(2) . . ?
N8 Si3 C21 113.17(15) . . ?
N8 Si3 C22 112.47(16) . . ?
N8 Si3 C20 113.67(17) . . ?
C21 Si3 C22 107.03(19) . . ?
C21 Si3 C20 104.7(2) . . ?
C22 Si3 C20 105.1(2) . . ?
H1A Si1 H1B 103(2) . . ?
N7 Si1 H1A 107.8(15) . . ?
N7 Si1 H1B 115.0(15) . . ?
N7 Si1 C27 114.59(16) . . ?
C27 Si1 H1A 111.1(15) . . ?
C27 Si1 H1B 104.8(14) . . ?
C19 O2 Y1 124.6(2) . . ?
C19 O2 C16 106.2(3) . . ?
C16 O2 Y1 129.2(2) . . ?
N1 N2 B1 120.2(3) . . ?
C4 N2 N1 109.7(3) . . ?
C4 N2 B1 130.0(3) . . ?
Si2 N8 Y1 99.39(12) . . ?
Si2 N8 Si3 124.83(16) . . ?
Si3 N8 Y1 135.77(15) . . ?
N2 N1 Y1 121.69(19) . . ?
C2 N1 Y1 131.9(2) . . ?
C2 N1 N2 105.9(3) . . ?
N5 N6 B1 122.2(3) . . ?
C14 N6 N5 109.8(3) . . ?
C14 N6 B1 128.0(3) . . ?
N3 N4 B1 122.0(3) . . ?
C9 N4 N3 110.1(3) . . ?
C9 N4 B1 127.7(3) . . ?
N4 N3 Y1 119.87(18) . . ?
C7 N3 Y1 133.9(2) . . ?
C7 N3 N4 106.2(3) . . ?
N6 N5 Y1 118.57(18) . . ?
C12 N5 Y1 130.9(2) . . ?
C12 N5 N6 106.2(3) . . ?
Si1 N7 Y1 130.56(16) . . ?
C25 N7 Y1 92.9(2) . . ?
C25 N7 Si1 129.6(2) . . ?
N2 C4 C3 107.8(3) . . ?
N2 C4 C5 122.6(3) . . ?
C3 C4 C5 129.6(3) . . ?
C4 C3 H3 126.7 . . ?
C4 C3 C2 106.5(3) . . ?
C2 C3 H3 126.7 . . ?
N4 C9 C8 107.3(3) . . ?
N4 C9 C10 122.9(3) . . ?
C8 C9 C10 129.7(3) . . ?
N1 C2 C3 110.1(3) . . ?
N1 C2 C1 120.9(3) . . ?
C3 C2 C1 128.9(3) . . ?
Y1 C26 H26 115.5 . . ?
Si2 C26 Y1 81.37(12) . . ?
Si2 C26 H26 115.5 . . ?
C25 C26 Y1 77.5(2) . . ?
C25 C26 Si2 129.1(3) . . ?
C25 C26 H26 115.5 . . ?
N7 C25 Y1 57.49(17) . . ?
N7 C25 C26 120.3(3) . . ?
N7 C25 C33 120.3(3) . . ?
C26 C25 Y1 73.4(2) . . ?
C26 C25 C33 119.3(3) . . ?
C33 C25 Y1 143.5(2) . . ?
C9 C8 H8 126.8 . . ?
C9 C8 C7 106.5(3) . . ?
C7 C8 H8 126.8 . . ?
N6 C14 C13 107.3(3) . . ?
N6 C14 C15 123.0(3) . . ?
C13 C14 C15 129.7(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C7 C8 109.9(3) . . ?
N3 C7 C6 121.7(3) . . ?
C8 C7 C6 128.4(3) . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C12 C13 110.3(3) . . ?
N5 C12 C11 121.6(3) . . ?
C13 C12 C11 128.1(3) . . ?
C37 O1 C40 117.0(5) . . ?
C14 C13 C12 106.5(3) . . ?
C14 C13 H13 126.8 . . ?
C12 C13 H13 126.8 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C28 C27 Si1 120.4(3) . . ?
C28 C27 C32 116.6(4) . . ?
C32 C27 Si1 123.0(3) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C25 C33 H33A 109.4 . . ?
C25 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C25 111.0(3) . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C39 C34 C33 121.6(4) . . ?
C39 C34 C35 116.9(4) . . ?
C35 C34 C33 121.5(4) . . ?
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 . . ?
C34 C39 H39 118.7 . . ?
C34 C39 C38 122.6(4) . . ?
C38 C39 H39 118.7 . . ?
C27 C28 H28 118.7 . . ?
C29 C28 C27 122.7(4) . . ?
C29 C28 H28 118.7 . . ?
N2 B1 N6 109.4(3) . . ?
N2 B1 N4 110.0(3) . . ?
N2 B1 H1 108.8 . . ?
N6 B1 H1 108.8 . . ?
N4 B1 N6 111.0(3) . . ?
N4 B1 H1 108.8 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
O2 C19 H19A 110.5 . . ?
O2 C19 H19B 110.5 . . ?
O2 C19 C18 106.3(3) . . ?
H19A C19 H19B 108.7 . . ?
C18 C19 H19A 110.5 . . ?
C18 C19 H19B 110.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.8(5) . . ?
C36 C35 H35 119.6 . . ?
H17A C17 H17B 108.9 . . ?
C16 C17 H17A 110.8 . . ?
C16 C17 H17B 110.8 . . ?
C18 C17 H17A 110.8 . . ?
C18 C17 H17B 110.8 . . ?
C18 C17 C16 104.6(4) . . ?
O1 C37 C36 115.8(5) . . ?
C38 C37 O1 124.6(5) . . ?
C38 C37 C36 119.6(4) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 C39 119.2(5) . . ?
C37 C38 H38 120.4 . . ?
O2 C16 C17 105.1(3) . . ?
O2 C16 H16A 110.7 . . ?
O2 C16 H16B 110.7 . . ?
C17 C16 H16A 110.7 . . ?
C17 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(4) . . ?
C30 C29 H29 120.3 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(5) . . ?
C37 C36 H36 119.6 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C32 C31 H31 119.5 . . ?
C30 C31 C32 120.9(5) . . ?
C30 C31 H31 119.5 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(4) . . ?
C31 C30 H30 120.2 . . ?
C19 C18 C17 106.4(4) . . ?
C19 C18 H18A 110.4 . . ?
C19 C18 H18B 110.4 . . ?
C17 C18 H18A 110.4 . . ?
C17 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
O1 C40 H40A 109.5 . . ?
O1 C40 H40B 109.5 . . ?
O1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
Y1 Si2 N8 Si3 178.8(3) . . . . ?
Y1 Si2 C26 C25 -66.0(3) . . . . ?
Y1 O2 C19 C18 145.6(3) . . . . ?
Y1 O2 C16 C17 -146.7(3) . . . . ?
Y1 N1 C2 C3 171.5(2) . . . . ?
Y1 N1 C2 C1 -10.4(5) . . . . ?
Y1 N3 C7 C8 175.9(2) . . . . ?
Y1 N3 C7 C6 -5.4(5) . . . . ?
Y1 N5 C12 C13 154.0(2) . . . . ?
Y1 N5 C12 C11 -26.8(5) . . . . ?
Y1 N7 C25 C26 40.2(3) . . . . ?
Y1 N7 C25 C33 -137.0(3) . . . . ?
Y1 C26 C25 N7 -34.6(3) . . . . ?
Y1 C26 C25 C33 142.7(3) . . . . ?
Y1 C25 C33 C34 -159.8(3) . . . . ?
Si2 C26 C25 Y1 67.7(3) . . . . ?
Si2 C26 C25 N7 33.1(5) . . . . ?
Si2 C26 C25 C33 -149.6(3) . . . . ?
Si1 N7 C25 Y1 152.4(3) . . . . ?
Si1 N7 C25 C26 -167.3(3) . . . . ?
Si1 N7 C25 C33 15.4(5) . . . . ?
Si1 C27 C28 C29 178.2(3) . . . . ?
Si1 C27 C32 C31 -179.0(3) . . . . ?
O2 C19 C18 C17 20.9(5) . . . . ?
N2 N1 C2 C3 -0.8(4) . . . . ?
N2 N1 C2 C1 177.3(3) . . . . ?
N2 C4 C3 C2 -0.6(4) . . . . ?
N8 Si2 C26 Y1 -3.56(15) . . . . ?
N8 Si2 C26 C25 -69.6(3) . . . . ?
N1 N2 C4 C3 0.2(4) . . . . ?
N1 N2 C4 C5 -179.6(3) . . . . ?
N1 N2 B1 N6 52.8(4) . . . . ?
N1 N2 B1 N4 -69.3(4) . . . . ?
N6 N5 C12 C13 -1.6(4) . . . . ?
N6 N5 C12 C11 177.6(3) . . . . ?
N6 C14 C13 C12 0.9(4) . . . . ?
N4 N3 C7 C8 -0.5(4) . . . . ?
N4 N3 C7 C6 178.2(3) . . . . ?
N4 C9 C8 C7 -0.4(4) . . . . ?
N3 N4 C9 C8 0.1(4) . . . . ?
N3 N4 C9 C10 -177.9(3) . . . . ?
N3 N4 B1 N2 56.8(4) . . . . ?
N3 N4 B1 N6 -64.4(4) . . . . ?
N5 N6 C14 C13 -1.9(4) . . . . ?
N5 N6 C14 C15 175.2(3) . . . . ?
N5 N6 B1 N2 -76.7(4) . . . . ?
N5 N6 B1 N4 44.8(4) . . . . ?
N5 C12 C13 C14 0.5(4) . . . . ?
N7 Si1 C27 C28 -173.8(3) . . . . ?
N7 Si1 C27 C32 5.0(4) . . . . ?
N7 C25 C33 C34 -84.6(4) . . . . ?
C4 N2 N1 Y1 -172.9(2) . . . . ?
C4 N2 N1 C2 0.4(3) . . . . ?
C4 N2 B1 N6 -121.9(3) . . . . ?
C4 N2 B1 N4 115.9(4) . . . . ?
C4 C3 C2 N1 0.9(4) . . . . ?
C4 C3 C2 C1 -177.0(3) . . . . ?
C9 N4 N3 Y1 -176.8(2) . . . . ?
C9 N4 N3 C7 0.3(4) . . . . ?
C9 N4 B1 N2 -116.6(4) . . . . ?
C9 N4 B1 N6 122.2(3) . . . . ?
C9 C8 C7 N3 0.6(4) . . . . ?
C9 C8 C7 C6 -178.0(4) . . . . ?
C26 Si2 N8 Y1 4.27(17) . . . . ?
C26 Si2 N8 Si3 -176.93(19) . . . . ?
C26 C25 C33 C34 98.1(4) . . . . ?
C25 C33 C34 C39 114.5(4) . . . . ?
C25 C33 C34 C35 -64.8(5) . . . . ?
C14 N6 N5 Y1 -157.0(2) . . . . ?
C14 N6 N5 C12 2.1(4) . . . . ?
C14 N6 B1 N2 104.6(4) . . . . ?
C14 N6 B1 N4 -133.9(3) . . . . ?
C5 C4 C3 C2 179.2(3) . . . . ?
C21 Si3 N8 Y1 -0.8(3) . . . . ?
C21 Si3 N8 Si2 -179.07(19) . . . . ?
O1 C37 C38 C39 179.0(4) . . . . ?
O1 C37 C36 C35 -177.6(4) . . . . ?
C23 Si2 N8 Y1 -115.95(17) . . . . ?
C23 Si2 N8 Si3 62.9(3) . . . . ?
C23 Si2 C26 Y1 120.50(16) . . . . ?
C23 Si2 C26 C25 54.5(4) . . . . ?
C10 C9 C8 C7 177.4(4) . . . . ?
C27 Si1 N7 Y1 -141.15(18) . . . . ?
C27 Si1 N7 C25 76.3(3) . . . . ?
C27 C28 C29 C30 0.6(7) . . . . ?
C27 C32 C31 C30 1.0(7) . . . . ?
C33 C34 C39 C38 -178.6(4) . . . . ?
C33 C34 C35 C36 -179.9(4) . . . . ?
C34 C39 C38 C37 -0.8(6) . . . . ?
C34 C35 C36 C37 -2.2(7) . . . . ?
C15 C14 C13 C12 -175.9(4) . . . . ?
C39 C34 C35 C36 0.8(6) . . . . ?
C28 C27 C32 C31 -0.1(6) . . . . ?
C28 C29 C30 C31 0.3(7) . . . . ?
B1 N2 N1 Y1 11.4(4) . . . . ?
B1 N2 N1 C2 -175.4(3) . . . . ?
B1 N2 C4 C3 175.4(3) . . . . ?
B1 N2 C4 C5 -4.4(5) . . . . ?
B1 N6 N5 Y1 24.1(4) . . . . ?
B1 N6 N5 C12 -176.7(3) . . . . ?
B1 N6 C14 C13 176.9(3) . . . . ?
B1 N6 C14 C15 -6.0(6) . . . . ?
B1 N4 N3 Y1 8.8(4) . . . . ?
B1 N4 N3 C7 -174.1(3) . . . . ?
B1 N4 C9 C8 174.1(3) . . . . ?
B1 N4 C9 C10 -3.9(5) . . . . ?
C32 C27 C28 C29 -0.7(6) . . . . ?
C32 C31 C30 C29 -1.1(7) . . . . ?
C19 O2 C16 C17 32.5(4) . . . . ?
C24 Si2 N8 Y1 120.36(17) . . . . ?
C24 Si2 N8 Si3 -60.8(3) . . . . ?
C24 Si2 C26 Y1 -125.71(15) . . . . ?
C24 Si2 C26 C25 168.3(3) . . . . ?
C11 C12 C13 C14 -178.6(4) . . . . ?
C22 Si3 N8 Y1 -122.2(2) . . . . ?
C22 Si3 N8 Si2 59.5(3) . . . . ?
C35 C34 C39 C38 0.7(6) . . . . ?
C38 C37 C36 C35 2.1(7) . . . . ?
C16 O2 C19 C18 -33.7(5) . . . . ?
C16 C17 C18 C19 -1.0(6) . . . . ?
C36 C37 C38 C39 -0.6(7) . . . . ?
C20 Si3 N8 Y1 118.5(3) . . . . ?
C20 Si3 N8 Si2 -59.8(3) . . . . ?
C18 C17 C16 O2 -19.0(5) . . . . ?
C40 O1 C37 C38 -3.2(7) . . . . ?
C40 O1 C37 C36 176.4(5) . . . . ?

_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_ga_210727c
_database_code_depnum_ccdc_archive 'CCDC 2209450'
loop_
_audit_author_name
_audit_author_address
'Jiamin Cai'
;Fudan University
China
;
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-02-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H45 B N7 O S Si2 Y'
_chemical_formula_sum            'C24 H45 B N7 O S Si2 Y'
_chemical_formula_weight         635.63
_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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 '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                   11.0031(3)
_cell_length_b                   22.2150(8)
_cell_length_c                   14.0346(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.192(2)
_cell_angle_gamma                90
_cell_volume                     3259.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1996
_cell_measurement_temperature    173.01
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.877
_shelx_estimated_absorpt_T_min   0.721
_exptl_absorpt_coefficient_mu    2.690
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5996
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.5056
_diffrn_reflns_av_unetI/netI     0.1461
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60567
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         68.734
_diffrn_reflns_theta_min         3.363
_diffrn_ambient_temperature      173.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1999426
_diffrn_source_voltage           69.91
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8042
_reflns_number_total             9130
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.734
_refine_diff_density_min         -2.711
_refine_diff_density_rms         0.267
_refine_ls_extinction_coef       0.0296(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         9130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0854
_refine_ls_restrained_S_all      1.064
_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)+(0.1319P)²+1.3605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2134
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17a,H17b), C18(H18a,H18b), C16(H16a,H16b), C19(H19a,H19b)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C8(H8), C3(H3)
2.d Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C22(H22a,H22b,
 H22c), C15(H15a,H15b,H15c), C1(H1a,H1b,H1c), C23(H23a,H23b,H23c), C5(H5a,H5b,
 H5c), C21(H21a,H21b,H21c), C20(H20a,H20b,H20c), C24(H24a,H24b,H24c)
;
_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
Y1 Y 0.43561(2) 0.64601(2) 0.72101(2) 0.02173(15) Uani 1 1 d . . . . .
S1 S 0.21704(7) 0.65005(3) 0.76385(7) 0.0355(2) Uani 1 1 d . . . . .
Si1 Si 0.24804(8) 0.55536(4) 0.76110(7) 0.0329(2) Uani 1 1 d . . . . .
Si2 Si 0.44883(8) 0.48574(3) 0.69320(6) 0.0308(2) Uani 1 1 d . . . . .
O1 O 0.5464(2) 0.67266(10) 0.88869(15) 0.0330(4) Uani 1 1 d . . . . .
N2 N 0.3965(2) 0.65476(11) 0.54260(19) 0.0271(4) Uani 1 1 d . . . . .
N3 N 0.4772(2) 0.68728(11) 0.50436(17) 0.0279(4) Uani 1 1 d . . . . .
N7 N 0.6871(2) 0.67879(11) 0.64838(18) 0.0277(4) Uani 1 1 d . . . . .
N5 N 0.5421(2) 0.77058(11) 0.63099(18) 0.0290(5) Uani 1 1 d . . . . .
N4 N 0.4734(2) 0.75530(10) 0.69410(18) 0.0285(5) Uani 1 1 d . . . . .
N6 N 0.6557(2) 0.64789(10) 0.7218(2) 0.0276(5) Uani 1 1 d . . . . .
C9 C 0.4312(3) 0.68897(13) 0.4035(2) 0.0321(6) Uani 1 1 d . . . . .
C14 C 0.8114(3) 0.66827(14) 0.6569(2) 0.0330(6) Uani 1 1 d . . . . .
C7 C 0.2986(3) 0.63614(14) 0.4621(2) 0.0306(6) Uani 1 1 d . . . . .
N1 N 0.3839(2) 0.54931(11) 0.72684(18) 0.0274(4) Uani 1 1 d . . . . .
C12 C 0.7618(3) 0.61836(14) 0.7761(2) 0.0325(6) Uani 1 1 d . . . . .
C17 C 0.6513(3) 0.71622(16) 0.9226(2) 0.0380(7) Uani 1 1 d . . . . .
H17A H 0.636541 0.751192 0.876644 0.046 Uiso 1 1 calc R U . . .
H17B H 0.733966 0.697361 0.925780 0.046 Uiso 1 1 calc R U . . .
C13 C 0.8615(3) 0.63056(16) 0.7375(3) 0.0372(6) Uani 1 1 d . . . . .
H13 H 0.946694 0.615860 0.761895 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5470(3) 0.83097(13) 0.6241(2) 0.0344(6) Uani 1 1 d . . . . .
C8 C 0.3192(3) 0.65708(15) 0.3745(2) 0.0354(6) Uani 1 1 d . . . . .
H8 H 0.265818 0.650443 0.307690 0.042 Uiso 1 1 calc R U . . .
C2 C 0.4372(3) 0.80678(14) 0.7264(2) 0.0301(6) Uani 1 1 d . . . . .
C6 C 0.1913(3) 0.59916(16) 0.4734(3) 0.0407(7) Uani 1 1 d . . . . .
H6A H 0.213377 0.556393 0.473865 0.061 Uiso 1 1 calc R U . . .
H6B H 0.113857 0.607201 0.417257 0.061 Uiso 1 1 calc R U . . .
H6C H 0.176072 0.609492 0.536609 0.061 Uiso 1 1 calc R U . . .
C18 C 0.6507(4) 0.73512(16) 1.0245(3) 0.0431(7) Uani 1 1 d . . . . .
H18A H 0.588900 0.768173 1.020463 0.052 Uiso 1 1 calc R U . . .
H18B H 0.736742 0.748241 1.066382 0.052 Uiso 1 1 calc R U . . .
C10 C 0.4978(4) 0.72063(18) 0.3397(3) 0.0479(8) Uani 1 1 d . . . . .
H10A H 0.503457 0.763730 0.355403 0.072 Uiso 1 1 calc R U . . .
H10B H 0.449346 0.714826 0.268770 0.072 Uiso 1 1 calc R U . . .
H10C H 0.584049 0.704070 0.353187 0.072 Uiso 1 1 calc R U . . .
C3 C 0.4817(4) 0.85562(12) 0.6836(3) 0.0371(7) Uani 1 1 d . . . . .
H3 H 0.469300 0.897173 0.693677 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7643(3) 0.57869(18) 0.8624(3) 0.0453(8) Uani 1 1 d . . . . .
H11A H 0.809999 0.599054 0.925339 0.068 Uiso 1 1 calc R U . . .
H11B H 0.807958 0.540925 0.857506 0.068 Uiso 1 1 calc R U . . .
H11C H 0.676424 0.570033 0.861115 0.068 Uiso 1 1 calc R U . . .
C22 C 0.3300(4) 0.43737(15) 0.5992(3) 0.0448(8) Uani 1 1 d . . . . .
H22A H 0.279493 0.414367 0.633040 0.067 Uiso 1 1 calc R U . . .
H22B H 0.375509 0.409542 0.568056 0.067 Uiso 1 1 calc R U . . .
H22C H 0.272948 0.462953 0.547388 0.067 Uiso 1 1 calc R U . . .
C16 C 0.5115(4) 0.65145(18) 0.9744(3) 0.0433(8) Uani 1 1 d . . . . .
H16A H 0.513709 0.606928 0.977477 0.052 Uiso 1 1 calc R U . . .
H16B H 0.424447 0.665235 0.970186 0.052 Uiso 1 1 calc R U . . .
B1 B 0.5930(3) 0.72158(14) 0.5741(2) 0.0289(6) Uani 1 1 d . . . . .
H1 H 0.639251 0.741888 0.531927 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8765(3) 0.6931(2) 0.5870(3) 0.0503(9) Uani 1 1 d . . . . .
H15A H 0.838110 0.675708 0.520135 0.075 Uiso 1 1 calc R U . . .
H15B H 0.967645 0.682879 0.611550 0.075 Uiso 1 1 calc R U . . .
H15C H 0.866516 0.736920 0.583362 0.075 Uiso 1 1 calc R U . . .
C1 C 0.3630(3) 0.80730(16) 0.7996(3) 0.0405(7) Uani 1 1 d . . . . .
H1A H 0.326188 0.767350 0.801748 0.061 Uiso 1 1 calc R U . . .
H1B H 0.294138 0.837113 0.778465 0.061 Uiso 1 1 calc R U . . .
H1C H 0.420146 0.817778 0.866381 0.061 Uiso 1 1 calc R U . . .
C23 C 0.5752(3) 0.50497(15) 0.6345(3) 0.0398(7) Uani 1 1 d . . . . .
H23A H 0.546059 0.538774 0.588088 0.060 Uiso 1 1 calc R U . . .
H23B H 0.591446 0.469981 0.597714 0.060 Uiso 1 1 calc R U . . .
H23C H 0.654167 0.516225 0.686971 0.060 Uiso 1 1 calc R U . . .
C5 C 0.6149(5) 0.86301(18) 0.5606(4) 0.0515(9) Uani 1 1 d . . . . .
H5A H 0.706548 0.853857 0.585779 0.077 Uiso 1 1 calc R U . . .
H5B H 0.602220 0.906527 0.563970 0.077 Uiso 1 1 calc R U . . .
H5C H 0.580087 0.849465 0.490932 0.077 Uiso 1 1 calc R U . . .
C21 C 0.2639(5) 0.5214(2) 0.8867(3) 0.0574(11) Uani 1 1 d . . . . .
H21A H 0.268994 0.477522 0.882412 0.086 Uiso 1 1 calc R U . . .
H21B H 0.189343 0.532376 0.907005 0.086 Uiso 1 1 calc R U . . .
H21C H 0.341785 0.536667 0.936267 0.086 Uiso 1 1 calc R U . . .
C19 C 0.6099(4) 0.67809(18) 1.0656(3) 0.0450(8) Uani 1 1 d . . . . .
H19A H 0.683122 0.650422 1.092501 0.054 Uiso 1 1 calc R U . . .
H19B H 0.571642 0.687335 1.119093 0.054 Uiso 1 1 calc R U . . .
C20 C 0.1022(4) 0.51761(19) 0.6754(4) 0.0525(10) Uani 1 1 d . . . . .
H20A H 0.086431 0.532386 0.606832 0.079 Uiso 1 1 calc R U . . .
H20B H 0.028133 0.526754 0.697622 0.079 Uiso 1 1 calc R U . . .
H20C H 0.115754 0.473975 0.677072 0.079 Uiso 1 1 calc R U . . .
C24 C 0.5248(5) 0.43647(18) 0.8047(3) 0.0523(9) Uani 1 1 d . . . . .
H24A H 0.587643 0.459892 0.856233 0.078 Uiso 1 1 calc R U . . .
H24B H 0.567536 0.402467 0.784113 0.078 Uiso 1 1 calc R U . . .
H24C H 0.458687 0.421334 0.831886 0.078 Uiso 1 1 calc R U . . .


_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
Y1 S1 2.6564(8) . ?
Y1 Si1 3.0588(8) . ?
Y1 O1 2.363(2) . ?
Y1 N2 2.412(3) . ?
Y1 N4 2.512(2) . ?
Y1 N6 2.418(2) . ?
Y1 N1 2.230(2) . ?
S1 Si1 2.1333(11) . ?
Si1 N1 1.712(2) . ?
Si1 C21 1.874(4) . ?
Si1 C20 1.876(4) . ?
Si2 N1 1.714(2) . ?
Si2 C22 1.879(4) . ?
Si2 C23 1.873(3) . ?
Si2 C24 1.878(4) . ?
O1 C17 1.467(3) . ?
O1 C16 1.450(4) . ?
N2 N3 1.377(3) . ?
N2 C7 1.360(4) . ?
N3 C9 1.347(4) . ?
N3 B1 1.544(4) . ?
N7 N6 1.370(3) . ?
N7 C14 1.355(3) . ?
N7 B1 1.546(4) . ?
N5 N4 1.375(3) . ?
N5 C4 1.347(4) . ?
N5 B1 1.554(4) . ?
N4 C2 1.336(4) . ?
N6 C12 1.348(4) . ?
C9 C8 1.368(5) . ?
C9 C10 1.498(5) . ?
C14 C13 1.378(5) . ?
C14 C15 1.488(4) . ?
C7 C8 1.398(5) . ?
C7 C6 1.487(5) . ?
C12 C13 1.392(4) . ?
C12 C11 1.492(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.493(5) . ?
C13 H13 0.9500 . ?
C4 C3 1.375(5) . ?
C4 C5 1.508(5) . ?
C8 H8 0.9500 . ?
C2 C3 1.400(5) . ?
C2 C1 1.498(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.517(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C3 H3 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C19 1.515(5) . ?
B1 H1 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
S1 Y1 Si1 43.12(2) . . ?
O1 Y1 S1 89.32(5) . . ?
O1 Y1 Si1 98.61(5) . . ?
O1 Y1 N2 152.00(8) . . ?
O1 Y1 N4 81.34(8) . . ?
O1 Y1 N6 77.67(8) . . ?
N2 Y1 S1 110.57(6) . . ?
N2 Y1 Si1 109.39(6) . . ?
N2 Y1 N4 75.54(8) . . ?
N2 Y1 N6 81.81(9) . . ?
N4 Y1 S1 101.85(6) . . ?
N4 Y1 Si1 144.78(6) . . ?
N6 Y1 S1 166.99(7) . . ?
N6 Y1 Si1 137.96(5) . . ?
N6 Y1 N4 76.79(8) . . ?
N1 Y1 S1 76.39(6) . . ?
N1 Y1 Si1 33.33(6) . . ?
N1 Y1 O1 105.26(8) . . ?
N1 Y1 N2 98.67(8) . . ?
N1 Y1 N4 173.06(9) . . ?
N1 Y1 N6 106.45(8) . . ?
Si1 S1 Y1 78.54(3) . . ?
S1 Si1 Y1 58.34(3) . . ?
N1 Si1 Y1 45.71(8) . . ?
N1 Si1 S1 103.94(9) . . ?
N1 Si1 C21 113.53(18) . . ?
N1 Si1 C20 115.59(15) . . ?
C21 Si1 Y1 124.58(14) . . ?
C21 Si1 S1 110.37(15) . . ?
C21 Si1 C20 103.5(2) . . ?
C20 Si1 Y1 131.89(15) . . ?
C20 Si1 S1 110.04(15) . . ?
N1 Si2 C22 113.95(15) . . ?
N1 Si2 C23 111.34(13) . . ?
N1 Si2 C24 111.47(16) . . ?
C23 Si2 C22 105.72(17) . . ?
C23 Si2 C24 107.5(2) . . ?
C24 Si2 C22 106.4(2) . . ?
C17 O1 Y1 126.68(17) . . ?
C16 O1 Y1 123.82(18) . . ?
C16 O1 C17 109.3(2) . . ?
N3 N2 Y1 121.26(17) . . ?
C7 N2 Y1 132.6(2) . . ?
C7 N2 N3 106.0(2) . . ?
N2 N3 B1 121.1(2) . . ?
C9 N3 N2 110.4(2) . . ?
C9 N3 B1 128.1(2) . . ?
N6 N7 B1 122.9(2) . . ?
C14 N7 N6 109.4(2) . . ?
C14 N7 B1 127.6(2) . . ?
N4 N5 B1 121.1(2) . . ?
C4 N5 N4 109.5(2) . . ?
C4 N5 B1 129.2(2) . . ?
N5 N4 Y1 119.06(16) . . ?
C2 N4 Y1 134.06(19) . . ?
C2 N4 N5 106.8(2) . . ?
N7 N6 Y1 119.53(17) . . ?
C12 N6 Y1 133.1(2) . . ?
C12 N6 N7 106.9(2) . . ?
N3 C9 C8 107.8(3) . . ?
N3 C9 C10 123.2(3) . . ?
C8 C9 C10 128.9(3) . . ?
N7 C14 C13 108.1(2) . . ?
N7 C14 C15 123.9(3) . . ?
C13 C14 C15 128.0(3) . . ?
N2 C7 C8 109.0(3) . . ?
N2 C7 C6 121.9(3) . . ?
C8 C7 C6 129.1(3) . . ?
Si1 N1 Y1 100.95(11) . . ?
Si1 N1 Si2 128.14(14) . . ?
Si2 N1 Y1 130.54(12) . . ?
N6 C12 C13 109.5(3) . . ?
N6 C12 C11 122.6(3) . . ?
C13 C12 C11 127.9(3) . . ?
O1 C17 H17A 110.8 . . ?
O1 C17 H17B 110.8 . . ?
O1 C17 C18 104.9(2) . . ?
H17A C17 H17B 108.8 . . ?
C18 C17 H17A 110.8 . . ?
C18 C17 H17B 110.8 . . ?
C14 C13 C12 106.0(3) . . ?
C14 C13 H13 127.0 . . ?
C12 C13 H13 127.0 . . ?
N5 C4 C3 108.2(3) . . ?
N5 C4 C5 123.4(3) . . ?
C3 C4 C5 128.3(3) . . ?
C9 C8 C7 106.8(3) . . ?
C9 C8 H8 126.6 . . ?
C7 C8 H8 126.6 . . ?
N4 C2 C3 109.7(3) . . ?
N4 C2 C1 121.6(3) . . ?
C3 C2 C1 128.8(3) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C17 C18 H18A 111.2 . . ?
C17 C18 H18B 111.2 . . ?
C17 C18 C19 102.7(3) . . ?
H18A C18 H18B 109.1 . . ?
C19 C18 H18A 111.2 . . ?
C19 C18 H18B 111.2 . . ?
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 . . ?
C4 C3 C2 105.7(2) . . ?
C4 C3 H3 127.1 . . ?
C2 C3 H3 127.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C16 H16A 110.6 . . ?
O1 C16 H16B 110.6 . . ?
O1 C16 C19 105.6(3) . . ?
H16A C16 H16B 108.7 . . ?
C19 C16 H16A 110.6 . . ?
C19 C16 H16B 110.6 . . ?
N3 B1 N7 111.8(2) . . ?
N3 B1 N5 108.2(2) . . ?
N3 B1 H1 108.6 . . ?
N7 B1 N5 110.9(2) . . ?
N7 B1 H1 108.6 . . ?
N5 B1 H1 108.6 . . ?
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 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19 H19A 111.2 . . ?
C18 C19 H19B 111.2 . . ?
C16 C19 C18 102.9(3) . . ?
C16 C19 H19A 111.2 . . ?
C16 C19 H19B 111.2 . . ?
H19A C19 H19B 109.1 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
Y1 Si1 N1 Si2 -173.6(3) . . . . ?
Y1 O1 C17 C18 157.4(2) . . . . ?
Y1 O1 C16 C19 178.4(2) . . . . ?
Y1 N2 N3 C9 -175.90(17) . . . . ?
Y1 N2 N3 B1 -2.5(3) . . . . ?
Y1 N2 C7 C8 175.4(2) . . . . ?
Y1 N2 C7 C6 -4.9(4) . . . . ?
Y1 N4 C2 C3 -177.3(2) . . . . ?
Y1 N4 C2 C1 4.0(4) . . . . ?
Y1 N6 C12 C13 172.4(2) . . . . ?
Y1 N6 C12 C11 -6.8(5) . . . . ?
S1 Si1 N1 Y1 3.85(11) . . . . ?
S1 Si1 N1 Si2 -169.78(16) . . . . ?
O1 C17 C18 C19 34.1(4) . . . . ?
O1 C16 C19 C18 27.4(4) . . . . ?
N2 N3 C9 C8 -0.2(3) . . . . ?
N2 N3 C9 C10 -179.6(3) . . . . ?
N2 N3 B1 N7 59.8(3) . . . . ?
N2 N3 B1 N5 -62.6(3) . . . . ?
N2 C7 C8 C9 -0.3(3) . . . . ?
N3 N2 C7 C8 0.1(3) . . . . ?
N3 N2 C7 C6 179.8(3) . . . . ?
N3 C9 C8 C7 0.3(3) . . . . ?
N7 N6 C12 C13 0.2(3) . . . . ?
N7 N6 C12 C11 -179.0(3) . . . . ?
N7 C14 C13 C12 0.7(4) . . . . ?
N5 N4 C2 C3 0.4(3) . . . . ?
N5 N4 C2 C1 -178.2(3) . . . . ?
N5 C4 C3 C2 -0.1(4) . . . . ?
N4 N5 C4 C3 0.4(4) . . . . ?
N4 N5 C4 C5 -179.9(3) . . . . ?
N4 N5 B1 N3 61.6(3) . . . . ?
N4 N5 B1 N7 -61.3(3) . . . . ?
N4 C2 C3 C4 -0.2(4) . . . . ?
N6 N7 C14 C13 -0.6(3) . . . . ?
N6 N7 C14 C15 177.8(3) . . . . ?
N6 N7 B1 N3 -65.5(3) . . . . ?
N6 N7 B1 N5 55.4(3) . . . . ?
N6 C12 C13 C14 -0.6(4) . . . . ?
C9 N3 B1 N7 -128.0(3) . . . . ?
C9 N3 B1 N5 109.6(3) . . . . ?
C14 N7 N6 Y1 -173.22(19) . . . . ?
C14 N7 N6 C12 0.2(3) . . . . ?
C14 N7 B1 N3 118.9(3) . . . . ?
C14 N7 B1 N5 -120.3(3) . . . . ?
C7 N2 N3 C9 0.1(3) . . . . ?
C7 N2 N3 B1 173.5(2) . . . . ?
C17 O1 C16 C19 -6.6(4) . . . . ?
C17 C18 C19 C16 -37.6(4) . . . . ?
C4 N5 N4 Y1 177.64(19) . . . . ?
C4 N5 N4 C2 -0.5(3) . . . . ?
C4 N5 B1 N3 -113.4(3) . . . . ?
C4 N5 B1 N7 123.7(3) . . . . ?
C6 C7 C8 C9 -179.9(3) . . . . ?
C10 C9 C8 C7 179.6(3) . . . . ?
C11 C12 C13 C14 178.5(3) . . . . ?
C22 Si2 N1 Y1 -124.3(2) . . . . ?
C22 Si2 N1 Si1 47.5(2) . . . . ?
C16 O1 C17 C18 -17.5(4) . . . . ?
B1 N3 C9 C8 -173.1(3) . . . . ?
B1 N3 C9 C10 7.5(5) . . . . ?
B1 N7 N6 Y1 10.4(3) . . . . ?
B1 N7 N6 C12 -176.1(3) . . . . ?
B1 N7 C14 C13 175.5(3) . . . . ?
B1 N7 C14 C15 -6.0(5) . . . . ?
B1 N5 N4 Y1 1.8(3) . . . . ?
B1 N5 N4 C2 -176.4(2) . . . . ?
B1 N5 C4 C3 175.8(3) . . . . ?
B1 N5 C4 C5 -4.4(5) . . . . ?
C15 C14 C13 C12 -177.6(3) . . . . ?
C1 C2 C3 C4 178.3(3) . . . . ?
C23 Si2 N1 Y1 -4.8(2) . . . . ?
C23 Si2 N1 Si1 166.9(2) . . . . ?
C5 C4 C3 C2 -179.9(4) . . . . ?
C21 Si1 N1 Y1 -116.10(17) . . . . ?
C21 Si1 N1 Si2 70.3(2) . . . . ?
C20 Si1 N1 Y1 124.54(19) . . . . ?
C20 Si1 N1 Si2 -49.1(3) . . . . ?
C24 Si2 N1 Y1 115.3(2) . . . . ?
C24 Si2 N1 Si1 -73.0(3) . . . . ?

_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_ga_210430c
_database_code_depnum_ccdc_archive 'CCDC 2209448'
loop_
_audit_author_name
_audit_author_address
'Jiamin Cai'
;Fudan University
China
;
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-02-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H60 B N8 O Si3 Y'
_chemical_formula_sum            'C39 H60 B N8 O Si3 Y'
_chemical_formula_weight         840.94
_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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 '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                   9.8288(6)
_cell_length_b                   10.6314(6)
_cell_length_c                   21.1115(12)
_cell_angle_alpha                100.208(2)
_cell_angle_beta                 90.122(2)
_cell_angle_gamma                95.118(2)
_cell_volume                     2162.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    172.99
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    1.993
_exptl_absorpt_correction_T_max  0.7510
_exptl_absorpt_correction_T_min  0.4838
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30186
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.367
_diffrn_reflns_theta_min         3.691
_diffrn_ambient_temperature      172.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.199914
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.9
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7562
_reflns_number_total             8489
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.320
_refine_diff_density_min         -1.383
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       0.0048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.087
_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)+(0.1221P)²+2.3351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.1852
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All Si(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), B1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C00Y(H00A,H00B), C014(H01A,H01B), C018(H01C,H01D), C01H(H01E,
 H01F)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C8(H8), C26(H26), C27(H27), C25(H25), C29(H29), C31(H31),
 C28(H28), C35(H35), C33(H33), C34(H34), C32(H32)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C11(H11A,H11B,H11C),
 C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C10(H10A,H10B,H10C), C5(H5A,H5B,H5C),
  C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_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
Y1 Y 0.65937(3) 0.55885(3) 0.76169(2) 0.02169(15) Uani 1 1 d . . . . .
Si2 Si 0.50365(11) 0.29701(9) 0.71814(5) 0.0268(2) Uani 1 1 d . . . . .
Si1 Si 0.54917(11) 0.31772(10) 0.86167(5) 0.0302(3) Uani 1 1 d . . . . .
Si3 Si 0.94245(13) 0.49164(12) 0.65137(7) 0.0415(3) Uani 1 1 d . . . . .
H3A H 0.968(5) 0.587(5) 0.616(3) 0.050 Uiso 1 1 d . U . . .
H3B H 1.023(6) 0.544(5) 0.708(3) 0.050 Uiso 1 1 d . U . . .
O1 O 0.4786(3) 0.6884(2) 0.73741(14) 0.0329(6) Uani 1 1 d . . . . .
N6 N 0.9124(3) 0.6499(3) 0.87251(15) 0.0255(6) Uani 1 1 d . . . . .
N5 N 0.8697(3) 0.5493(3) 0.82401(15) 0.0269(6) Uani 1 1 d . . . . .
N4 N 0.7133(3) 0.7826(3) 0.89818(14) 0.0246(6) Uani 1 1 d . . . . .
N2 N 0.8757(3) 0.8278(3) 0.81032(15) 0.0256(6) Uani 1 1 d . . . . .
N3 N 0.6142(3) 0.6962(3) 0.86552(14) 0.0261(6) Uani 1 1 d . . . . .
N7 N 0.5641(3) 0.3772(3) 0.79146(14) 0.0246(6) Uani 1 1 d . . . . .
N8 N 0.7763(3) 0.4641(3) 0.67179(16) 0.0308(7) Uani 1 1 d . . . . .
N1 N 0.8002(3) 0.7667(3) 0.75755(15) 0.0263(6) Uani 1 1 d . . . . .
C12 C 1.0021(4) 0.6111(4) 0.91191(19) 0.0307(8) Uani 1 1 d . . . . .
C7 C 0.6596(4) 0.8504(4) 0.95092(18) 0.0293(8) Uani 1 1 d . . . . .
C20 C 0.5859(5) 0.1450(4) 0.6873(2) 0.0426(10) Uani 1 1 d . . . . .
H20A H 0.685041 0.160512 0.694257 0.064 Uiso 1 1 calc R U . . .
H20B H 0.565457 0.118003 0.641189 0.064 Uiso 1 1 calc R U . . .
H20C H 0.549974 0.077310 0.710439 0.064 Uiso 1 1 calc R U . . .
C21 C 0.5382(4) 0.4062(4) 0.65839(18) 0.0286(8) Uani 1 1 d . . . . .
H21 H 0.455921 0.438074 0.640709 0.034 Uiso 1 1 calc R U . . .
C1 C 1.0456(5) 1.0193(4) 0.8435(2) 0.0410(10) Uani 1 1 d . . . . .
H1A H 1.095549 1.083078 0.821868 0.062 Uiso 1 1 calc R U . . .
H1B H 1.110619 0.969405 0.861246 0.062 Uiso 1 1 calc R U . . .
H1C H 0.992095 1.063075 0.878418 0.062 Uiso 1 1 calc R U . . .
C6 C 0.7426(5) 0.9516(4) 0.9972(2) 0.0434(11) Uani 1 1 d . . . . .
H6A H 0.821244 0.914736 1.012933 0.065 Uiso 1 1 calc R U . . .
H6B H 0.685993 0.983843 1.033648 0.065 Uiso 1 1 calc R U . . .
H6C H 0.774726 1.022407 0.975387 0.065 Uiso 1 1 calc R U . . .
C3 C 0.9240(4) 0.9378(4) 0.7328(2) 0.0328(8) Uani 1 1 d . . . . .
H3 H 0.961912 1.000064 0.709051 0.039 Uiso 1 1 calc R U . . .
C9 C 0.4991(4) 0.7121(4) 0.89843(18) 0.0296(8) Uani 1 1 d . . . . .
C13 C 1.0208(4) 0.4849(4) 0.8876(2) 0.0339(9) Uani 1 1 d . . . . .
H13 H 1.078925 0.432254 0.904959 0.041 Uiso 1 1 calc R U . . .
C2 C 0.9520(4) 0.9316(4) 0.7962(2) 0.0305(8) Uani 1 1 d . . . . .
C8 C 0.5240(4) 0.8085(4) 0.95228(19) 0.0328(8) Uani 1 1 d . . . . .
H8 H 0.459828 0.838911 0.983608 0.039 Uiso 1 1 calc R U . . .
C11 C 1.0630(5) 0.6966(5) 0.9711(2) 0.0430(10) Uani 1 1 d . . . . .
H11A H 1.116338 0.770695 0.958929 0.065 Uiso 1 1 calc R U . . .
H11B H 1.122829 0.648681 0.993289 0.065 Uiso 1 1 calc R U . . .
H11C H 0.989823 0.726258 0.999871 0.065 Uiso 1 1 calc R U . . .
C4 C 0.8289(4) 0.8343(4) 0.71088(18) 0.0297(8) Uani 1 1 d . . . . .
C16 C 0.6331(4) 0.4300(4) 0.9320(2) 0.0357(9) Uani 1 1 d . . . . .
H16A H 0.728762 0.452103 0.922267 0.054 Uiso 1 1 calc R U . . .
H16B H 0.628934 0.388533 0.969974 0.054 Uiso 1 1 calc R U . . .
H16C H 0.585501 0.508309 0.940685 0.054 Uiso 1 1 calc R U . . .
B1 B 0.8629(4) 0.7849(4) 0.8764(2) 0.0252(8) Uani 1 1 d . . . . .
H1 H 0.920801 0.847063 0.908779 0.030 Uiso 1 1 calc R U . . .
C24 C 0.6770(5) 0.3455(4) 0.51576(19) 0.0351(9) Uani 1 1 d . . . . .
C14 C 0.9384(4) 0.4500(4) 0.8332(2) 0.0320(8) Uani 1 1 d . . . . .
C22 C 0.6608(4) 0.4439(3) 0.63374(18) 0.0311(8) Uani 1 1 d . . . . .
C23 C 0.6670(5) 0.4680(4) 0.5644(2) 0.0408(10) Uani 1 1 d . . . . .
H23A H 0.584077 0.507974 0.554576 0.049 Uiso 1 1 calc R U . . .
H23B H 0.747208 0.529064 0.560213 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3140(5) 0.2529(5) 0.7137(2) 0.0440(10) Uani 1 1 d . . . . .
H19A H 0.291278 0.184169 0.738388 0.066 Uiso 1 1 calc R U . . .
H19B H 0.285108 0.223265 0.668711 0.066 Uiso 1 1 calc R U . . .
H19C H 0.266823 0.328157 0.731819 0.066 Uiso 1 1 calc R U . . .
C00Y C 0.2520(5) 0.7463(5) 0.7348(3) 0.0494(12) Uani 1 1 d . . . . .
H00A H 0.194112 0.712536 0.767391 0.059 Uiso 1 1 calc R U . . .
H00B H 0.192315 0.768543 0.701360 0.059 Uiso 1 1 calc R U . . .
C26 C 0.5743(7) 0.1413(6) 0.4591(3) 0.0661(16) Uani 1 1 d . . . . .
H26 H 0.497575 0.079282 0.451547 0.079 Uiso 1 1 calc R U . . .
C30 C 1.0182(5) 0.3459(4) 0.6075(2) 0.0377(9) Uani 1 1 d . . . . .
C27 C 0.6912(7) 0.1208(5) 0.4251(2) 0.0583(14) Uani 1 1 d . . . . .
H27 H 0.695566 0.045490 0.393640 0.070 Uiso 1 1 calc R U . . .
C10 C 0.3692(4) 0.6312(4) 0.8785(2) 0.0374(9) Uani 1 1 d . . . . .
H10A H 0.334937 0.591365 0.914560 0.056 Uiso 1 1 calc R U . . .
H10B H 0.385905 0.564118 0.841876 0.056 Uiso 1 1 calc R U . . .
H10C H 0.301221 0.684828 0.866107 0.056 Uiso 1 1 calc R U . . .
C25 C 0.5671(6) 0.2524(5) 0.5045(2) 0.0538(13) Uani 1 1 d . . . . .
H25 H 0.485822 0.264823 0.528194 0.065 Uiso 1 1 calc R U . . .
C014 C 0.4865(5) 0.8278(4) 0.7524(3) 0.0468(11) Uani 1 1 d . . . . .
H01A H 0.523518 0.865187 0.715534 0.056 Uiso 1 1 calc R U . . .
H01B H 0.546818 0.860458 0.790464 0.056 Uiso 1 1 calc R U . . .
C5 C 0.7625(5) 0.7986(4) 0.6460(2) 0.0387(10) Uani 1 1 d . . . . .
H5A H 0.718980 0.872017 0.635626 0.058 Uiso 1 1 calc R U . . .
H5B H 0.693331 0.726175 0.645741 0.058 Uiso 1 1 calc R U . . .
H5C H 0.831588 0.773984 0.613824 0.058 Uiso 1 1 calc R U . . .
C29 C 0.7945(5) 0.3212(5) 0.4821(2) 0.0415(10) Uani 1 1 d . . . . .
H29 H 0.872303 0.381872 0.489868 0.050 Uiso 1 1 calc R U . . .
C18 C 0.3660(5) 0.2826(6) 0.8839(3) 0.0527(13) Uani 1 1 d . . . . .
H18A H 0.312063 0.350238 0.874205 0.079 Uiso 1 1 calc R U . . .
H18B H 0.361350 0.279453 0.929923 0.079 Uiso 1 1 calc R U . . .
H18C H 0.329399 0.199676 0.858985 0.079 Uiso 1 1 calc R U . . .
C018 C 0.3478(5) 0.6486(5) 0.7050(3) 0.0464(11) Uani 1 1 d . . . . .
H01C H 0.313920 0.561458 0.711745 0.056 Uiso 1 1 calc R U . . .
H01D H 0.355716 0.647786 0.658237 0.056 Uiso 1 1 calc R U . . .
C31 C 0.9676(6) 0.2214(5) 0.6105(2) 0.0480(11) Uani 1 1 d . . . . .
H31 H 0.890260 0.207403 0.636150 0.058 Uiso 1 1 calc R U . . .
C28 C 0.8016(6) 0.2099(5) 0.4369(2) 0.0539(13) Uani 1 1 d . . . . .
H28 H 0.883632 0.195560 0.414155 0.065 Uiso 1 1 calc R U . . .
C35 C 1.1318(5) 0.3610(5) 0.5694(2) 0.0466(11) Uani 1 1 d . . . . .
H35 H 1.171338 0.444973 0.567389 0.056 Uiso 1 1 calc R U . . .
C15 C 0.9229(5) 0.3244(4) 0.7878(2) 0.0422(10) Uani 1 1 d . . . . .
H15A H 0.995798 0.322170 0.756081 0.063 Uiso 1 1 calc R U . . .
H15B H 0.833944 0.314499 0.765520 0.063 Uiso 1 1 calc R U . . .
H15C H 0.928815 0.254323 0.811878 0.063 Uiso 1 1 calc R U . . .
C17 C 0.6263(7) 0.1610(5) 0.8589(3) 0.0619(16) Uani 1 1 d . . . . .
H17A H 0.584470 0.097398 0.823260 0.093 Uiso 1 1 calc R U . . .
H17B H 0.609619 0.130290 0.899556 0.093 Uiso 1 1 calc R U . . .
H17C H 0.724925 0.173601 0.852414 0.093 Uiso 1 1 calc R U . . .
C33 C 1.1369(7) 0.1359(7) 0.5386(3) 0.0689(19) Uani 1 1 d . . . . .
H33 H 1.177095 0.064555 0.514781 0.083 Uiso 1 1 calc R U . . .
C34 C 1.1880(6) 0.2572(7) 0.5347(2) 0.0589(15) Uani 1 1 d . . . . .
H34 H 1.263249 0.270343 0.507754 0.071 Uiso 1 1 calc R U . . .
C32 C 1.0271(7) 0.1165(6) 0.5769(3) 0.0638(16) Uani 1 1 d . . . . .
H32 H 0.992144 0.031830 0.580377 0.077 Uiso 1 1 calc R U . . .
C01H C 0.3457(5) 0.8624(5) 0.7657(4) 0.0684(18) Uani 1 1 d . . . . .
H01E H 0.328229 0.938538 0.746909 0.082 Uiso 1 1 calc R U . . .
H01F H 0.331035 0.882012 0.812687 0.082 Uiso 1 1 calc R U . . .


_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
Y1 Si2 3.0435(10) . ?
Y1 O1 2.449(3) . ?
Y1 N5 2.467(3) . ?
Y1 N3 2.474(3) . ?
Y1 N7 2.261(3) . ?
Y1 N8 2.340(3) . ?
Y1 N1 2.516(3) . ?
Y1 C21 2.683(4) . ?
Y1 C22 2.761(4) . ?
Si2 N7 1.707(3) . ?
Si2 C20 1.885(4) . ?
Si2 C21 1.872(4) . ?
Si2 C19 1.879(5) . ?
Si1 N7 1.713(3) . ?
Si1 C16 1.872(4) . ?
Si1 C18 1.883(5) . ?
Si1 C17 1.883(5) . ?
Si3 H3A 1.37(5) . ?
Si3 H3B 1.42(5) . ?
Si3 N8 1.704(4) . ?
Si3 C30 1.874(4) . ?
O1 C014 1.455(5) . ?
O1 C018 1.448(5) . ?
N6 N5 1.378(4) . ?
N6 C12 1.350(5) . ?
N6 B1 1.544(5) . ?
N5 C14 1.345(5) . ?
N4 N3 1.372(4) . ?
N4 C7 1.350(5) . ?
N4 B1 1.541(5) . ?
N2 N1 1.367(4) . ?
N2 C2 1.356(5) . ?
N2 B1 1.545(5) . ?
N3 C9 1.337(5) . ?
N8 C22 1.367(5) . ?
N1 C4 1.336(5) . ?
C12 C13 1.377(6) . ?
C12 C11 1.498(6) . ?
C7 C6 1.498(6) . ?
C7 C8 1.369(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.369(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.491(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C2 1.380(6) . ?
C3 C4 1.390(6) . ?
C9 C8 1.394(6) . ?
C9 C10 1.491(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(6) . ?
C8 H8 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4 C5 1.488(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
B1 H1 1.0000 . ?
C24 C23 1.519(6) . ?
C24 C25 1.389(7) . ?
C24 C29 1.377(6) . ?
C14 C15 1.495(6) . ?
C22 C23 1.531(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C00Y H00A 0.9900 . ?
C00Y H00B 0.9900 . ?
C00Y C018 1.518(7) . ?
C00Y C01H 1.520(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.370(9) . ?
C26 C25 1.391(8) . ?
C30 C31 1.384(7) . ?
C30 C35 1.391(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.366(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C25 H25 0.9500 . ?
C014 H01A 0.9900 . ?
C014 H01B 0.9900 . ?
C014 C01H 1.479(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C28 1.389(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C018 H01C 0.9900 . ?
C018 H01D 0.9900 . ?
C31 H31 0.9500 . ?
C31 C32 1.389(7) . ?
C28 H28 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.372(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.358(10) . ?
C33 C32 1.373(10) . ?
C34 H34 0.9500 . ?
C32 H32 0.9500 . ?
C01H H01E 0.9900 . ?
C01H H01F 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 Si2 97.17(7) . . ?
O1 Y1 N5 147.20(9) . . ?
O1 Y1 N3 75.00(10) . . ?
O1 Y1 N1 80.35(10) . . ?
O1 Y1 C21 78.91(10) . . ?
O1 Y1 C22 89.85(11) . . ?
N5 Y1 Si2 113.14(7) . . ?
N5 Y1 N3 78.33(10) . . ?
N5 Y1 N1 75.00(10) . . ?
N5 Y1 C21 133.15(11) . . ?
N5 Y1 C22 115.44(11) . . ?
N3 Y1 Si2 121.96(8) . . ?
N3 Y1 N1 76.19(10) . . ?
N3 Y1 C21 143.45(11) . . ?
N3 Y1 C22 164.80(11) . . ?
N7 Y1 Si2 33.61(8) . . ?
N7 Y1 O1 109.38(10) . . ?
N7 Y1 N5 91.06(11) . . ?
N7 Y1 N3 93.98(11) . . ?
N7 Y1 N8 98.18(11) . . ?
N7 Y1 N1 164.21(11) . . ?
N7 Y1 C21 71.06(11) . . ?
N7 Y1 C22 92.24(11) . . ?
N8 Y1 Si2 75.08(8) . . ?
N8 Y1 O1 114.66(11) . . ?
N8 Y1 N5 86.20(11) . . ?
N8 Y1 N3 160.48(12) . . ?
N8 Y1 N1 88.43(11) . . ?
N8 Y1 C21 55.79(12) . . ?
N8 Y1 C22 29.65(12) . . ?
N1 Y1 Si2 160.65(7) . . ?
N1 Y1 C21 123.99(11) . . ?
N1 Y1 C22 100.37(11) . . ?
C21 Y1 Si2 37.51(9) . . ?
C21 Y1 C22 29.09(12) . . ?
C22 Y1 Si2 60.33(8) . . ?
N7 Si2 Y1 47.15(10) . . ?
N7 Si2 C20 114.64(19) . . ?
N7 Si2 C21 107.77(16) . . ?
N7 Si2 C19 114.62(19) . . ?
C20 Si2 Y1 124.58(16) . . ?
C21 Si2 Y1 60.73(12) . . ?
C21 Si2 C20 107.16(19) . . ?
C21 Si2 C19 105.6(2) . . ?
C19 Si2 Y1 128.90(17) . . ?
C19 Si2 C20 106.5(2) . . ?
N7 Si1 C16 112.71(17) . . ?
N7 Si1 C18 112.7(2) . . ?
N7 Si1 C17 113.9(2) . . ?
C16 Si1 C18 106.7(2) . . ?
C16 Si1 C17 105.8(2) . . ?
C18 Si1 C17 104.3(3) . . ?
H3A Si3 H3B 100(3) . . ?
N8 Si3 H3A 115(2) . . ?
N8 Si3 H3B 110(2) . . ?
N8 Si3 C30 114.07(19) . . ?
C30 Si3 H3A 107(2) . . ?
C30 Si3 H3B 109(2) . . ?
C014 O1 Y1 124.7(2) . . ?
C018 O1 Y1 129.7(2) . . ?
C018 O1 C014 105.6(3) . . ?
N5 N6 B1 122.1(3) . . ?
C12 N6 N5 109.7(3) . . ?
C12 N6 B1 128.2(3) . . ?
N6 N5 Y1 119.5(2) . . ?
C14 N5 Y1 131.7(3) . . ?
C14 N5 N6 106.2(3) . . ?
N3 N4 B1 120.9(3) . . ?
C7 N4 N3 109.7(3) . . ?
C7 N4 B1 129.2(3) . . ?
N1 N2 B1 122.3(3) . . ?
C2 N2 N1 110.2(3) . . ?
C2 N2 B1 127.3(3) . . ?
N4 N3 Y1 121.8(2) . . ?
C9 N3 Y1 131.4(3) . . ?
C9 N3 N4 106.6(3) . . ?
Si2 N7 Y1 99.24(14) . . ?
Si2 N7 Si1 124.59(18) . . ?
Si1 N7 Y1 136.16(17) . . ?
Si3 N8 Y1 129.70(18) . . ?
C22 N8 Y1 92.5(2) . . ?
C22 N8 Si3 129.5(3) . . ?
N2 N1 Y1 119.8(2) . . ?
C4 N1 Y1 133.7(3) . . ?
C4 N1 N2 106.3(3) . . ?
N6 C12 C13 107.6(3) . . ?
N6 C12 C11 122.9(4) . . ?
C13 C12 C11 129.5(4) . . ?
N4 C7 C6 122.7(4) . . ?
N4 C7 C8 107.8(3) . . ?
C8 C7 C6 129.4(4) . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Y1 C21 H21 115.8 . . ?
Si2 C21 Y1 81.76(13) . . ?
Si2 C21 H21 115.8 . . ?
C22 C21 Y1 78.6(2) . . ?
C22 C21 Si2 128.4(3) . . ?
C22 C21 H21 115.8 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C3 H3 127.1 . . ?
C2 C3 C4 105.8(3) . . ?
C4 C3 H3 127.1 . . ?
N3 C9 C8 109.7(3) . . ?
N3 C9 C10 122.1(3) . . ?
C8 C9 C10 128.1(4) . . ?
C12 C13 H13 126.8 . . ?
C12 C13 C14 106.5(3) . . ?
C14 C13 H13 126.8 . . ?
N2 C2 C1 123.7(4) . . ?
N2 C2 C3 107.2(3) . . ?
C3 C2 C1 129.0(4) . . ?
C7 C8 C9 106.1(3) . . ?
C7 C8 H8 126.9 . . ?
C9 C8 H8 126.9 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C4 C3 110.4(3) . . ?
N1 C4 C5 121.9(4) . . ?
C3 C4 C5 127.7(4) . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 B1 N2 110.3(3) . . ?
N6 B1 H1 108.9 . . ?
N4 B1 N6 109.4(3) . . ?
N4 B1 N2 110.3(3) . . ?
N4 B1 H1 108.9 . . ?
N2 B1 H1 108.9 . . ?
C25 C24 C23 120.5(4) . . ?
C29 C24 C23 122.0(4) . . ?
C29 C24 C25 117.5(4) . . ?
N5 C14 C13 109.9(4) . . ?
N5 C14 C15 121.6(4) . . ?
C13 C14 C15 128.4(4) . . ?
N8 C22 Y1 57.84(19) . . ?
N8 C22 C21 119.9(3) . . ?
N8 C22 C23 120.3(4) . . ?
C21 C22 Y1 72.3(2) . . ?
C21 C22 C23 119.7(4) . . ?
C23 C22 Y1 144.8(3) . . ?
C24 C23 C22 112.5(3) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H00A C00Y H00B 108.9 . . ?
C018 C00Y H00A 110.8 . . ?
C018 C00Y H00B 110.8 . . ?
C018 C00Y C01H 104.7(4) . . ?
C01H C00Y H00A 110.8 . . ?
C01H C00Y H00B 110.8 . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C25 120.4(5) . . ?
C25 C26 H26 119.8 . . ?
C31 C30 Si3 123.7(4) . . ?
C31 C30 C35 116.9(4) . . ?
C35 C30 Si3 119.4(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.3(5) . . ?
C28 C27 H27 120.3 . . ?
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 . . ?
C24 C25 C26 120.9(5) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
O1 C014 H01A 110.4 . . ?
O1 C014 H01B 110.4 . . ?
O1 C014 C01H 106.6(4) . . ?
H01A C014 H01B 108.6 . . ?
C01H C014 H01A 110.4 . . ?
C01H C014 H01B 110.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C24 C29 H29 119.3 . . ?
C24 C29 C28 121.4(5) . . ?
C28 C29 H29 119.3 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C018 C00Y 105.8(4) . . ?
O1 C018 H01C 110.6 . . ?
O1 C018 H01D 110.6 . . ?
C00Y C018 H01C 110.6 . . ?
C00Y C018 H01D 110.6 . . ?
H01C C018 H01D 108.7 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.5(5) . . ?
C32 C31 H31 119.3 . . ?
C27 C28 C29 120.4(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C35 H35 119.2 . . ?
C34 C35 C30 121.5(5) . . ?
C34 C35 H35 119.2 . . ?
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 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C34 C33 H33 120.1 . . ?
C34 C33 C32 119.9(5) . . ?
C32 C33 H33 120.1 . . ?
C35 C34 H34 119.7 . . ?
C33 C34 C35 120.6(5) . . ?
C33 C34 H34 119.7 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(6) . . ?
C33 C32 H32 120.2 . . ?
C00Y C01H H01E 110.6 . . ?
C00Y C01H H01F 110.6 . . ?
C014 C01H C00Y 105.9(4) . . ?
C014 C01H H01E 110.6 . . ?
C014 C01H H01F 110.6 . . ?
H01E C01H H01F 108.7 . . ?

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
Y1 Si2 N7 Si1 -178.8(3) . . . . ?
Y1 Si2 C21 C22 68.3(3) . . . . ?
Y1 O1 C014 C01H -148.2(4) . . . . ?
Y1 O1 C018 C00Y 148.9(3) . . . . ?
Y1 N5 C14 C13 -159.7(3) . . . . ?
Y1 N5 C14 C15 21.3(6) . . . . ?
Y1 N3 C9 C8 -175.3(3) . . . . ?
Y1 N3 C9 C10 6.9(6) . . . . ?
Y1 N8 C22 C21 -39.0(4) . . . . ?
Y1 N8 C22 C23 138.6(3) . . . . ?
Y1 N1 C4 C3 -174.1(3) . . . . ?
Y1 N1 C4 C5 6.7(6) . . . . ?
Y1 C21 C22 N8 34.0(3) . . . . ?
Y1 C21 C22 C23 -143.7(3) . . . . ?
Y1 C22 C23 C24 174.2(4) . . . . ?
Si2 C21 C22 Y1 -69.8(3) . . . . ?
Si2 C21 C22 N8 -35.7(5) . . . . ?
Si2 C21 C22 C23 146.6(3) . . . . ?
Si3 N8 C22 Y1 -149.8(4) . . . . ?
Si3 N8 C22 C21 171.1(3) . . . . ?
Si3 N8 C22 C23 -11.2(5) . . . . ?
Si3 C30 C31 C32 179.7(4) . . . . ?
Si3 C30 C35 C34 -177.8(4) . . . . ?
O1 C014 C01H C00Y -20.4(7) . . . . ?
N6 N5 C14 C13 1.7(4) . . . . ?
N6 N5 C14 C15 -177.3(4) . . . . ?
N6 C12 C13 C14 -0.6(5) . . . . ?
N5 N6 C12 C13 1.7(4) . . . . ?
N5 N6 C12 C11 -177.3(4) . . . . ?
N5 N6 B1 N4 73.4(4) . . . . ?
N5 N6 B1 N2 -48.2(4) . . . . ?
N4 N3 C9 C8 -0.1(4) . . . . ?
N4 N3 C9 C10 -177.9(4) . . . . ?
N4 C7 C8 C9 0.5(4) . . . . ?
N2 N1 C4 C3 0.8(4) . . . . ?
N2 N1 C4 C5 -178.4(4) . . . . ?
N3 N4 C7 C6 179.2(4) . . . . ?
N3 N4 C7 C8 -0.6(4) . . . . ?
N3 N4 B1 N6 -54.8(4) . . . . ?
N3 N4 B1 N2 66.8(4) . . . . ?
N3 C9 C8 C7 -0.2(5) . . . . ?
N7 Si2 C21 Y1 3.33(16) . . . . ?
N7 Si2 C21 C22 71.7(4) . . . . ?
N8 Si3 C30 C31 -22.0(5) . . . . ?
N8 Si3 C30 C35 157.9(3) . . . . ?
N8 C22 C23 C24 98.2(5) . . . . ?
N1 N2 C2 C1 179.8(4) . . . . ?
N1 N2 C2 C3 0.4(4) . . . . ?
N1 N2 B1 N6 65.4(4) . . . . ?
N1 N2 B1 N4 -55.6(4) . . . . ?
C12 N6 N5 Y1 162.0(2) . . . . ?
C12 N6 N5 C14 -2.1(4) . . . . ?
C12 N6 B1 N4 -108.5(4) . . . . ?
C12 N6 B1 N2 130.0(4) . . . . ?
C12 C13 C14 N5 -0.7(5) . . . . ?
C12 C13 C14 C15 178.3(4) . . . . ?
C7 N4 N3 Y1 176.1(2) . . . . ?
C7 N4 N3 C9 0.4(4) . . . . ?
C7 N4 B1 N6 119.5(4) . . . . ?
C7 N4 B1 N2 -119.0(4) . . . . ?
C20 Si2 N7 Y1 115.23(19) . . . . ?
C20 Si2 N7 Si1 -63.5(3) . . . . ?
C20 Si2 C21 Y1 -120.52(17) . . . . ?
C20 Si2 C21 C22 -52.2(4) . . . . ?
C21 Si2 N7 Y1 -3.96(19) . . . . ?
C21 Si2 N7 Si1 177.3(2) . . . . ?
C21 C22 C23 C24 -84.2(5) . . . . ?
C6 C7 C8 C9 -179.3(4) . . . . ?
C2 N2 N1 Y1 175.0(2) . . . . ?
C2 N2 N1 C4 -0.8(4) . . . . ?
C2 N2 B1 N6 -119.3(4) . . . . ?
C2 N2 B1 N4 119.7(4) . . . . ?
C2 C3 C4 N1 -0.6(5) . . . . ?
C2 C3 C4 C5 178.6(4) . . . . ?
C11 C12 C13 C14 178.3(4) . . . . ?
C4 C3 C2 N2 0.1(4) . . . . ?
C4 C3 C2 C1 -179.2(4) . . . . ?
C16 Si1 N7 Y1 -0.3(3) . . . . ?
C16 Si1 N7 Si2 177.9(2) . . . . ?
B1 N6 N5 Y1 -19.6(4) . . . . ?
B1 N6 N5 C14 176.3(3) . . . . ?
B1 N6 C12 C13 -176.6(4) . . . . ?
B1 N6 C12 C11 4.4(6) . . . . ?
B1 N4 N3 Y1 -8.6(4) . . . . ?
B1 N4 N3 C9 175.7(3) . . . . ?
B1 N4 C7 C6 4.5(6) . . . . ?
B1 N4 C7 C8 -175.3(3) . . . . ?
B1 N2 N1 Y1 -9.0(4) . . . . ?
B1 N2 N1 C4 175.3(3) . . . . ?
B1 N2 C2 C1 4.0(6) . . . . ?
B1 N2 C2 C3 -175.3(3) . . . . ?
C24 C29 C28 C27 -0.3(8) . . . . ?
C23 C24 C25 C26 178.6(5) . . . . ?
C23 C24 C29 C28 -178.9(4) . . . . ?
C19 Si2 N7 Y1 -121.14(19) . . . . ?
C19 Si2 N7 Si1 60.1(3) . . . . ?
C19 Si2 C21 Y1 126.24(18) . . . . ?
C19 Si2 C21 C22 -165.4(4) . . . . ?
C26 C27 C28 C29 -1.2(8) . . . . ?
C30 Si3 N8 Y1 146.7(2) . . . . ?
C30 Si3 N8 C22 -74.0(4) . . . . ?
C30 C31 C32 C33 -1.5(8) . . . . ?
C30 C35 C34 C33 -2.5(8) . . . . ?
C27 C26 C25 C24 1.0(10) . . . . ?
C10 C9 C8 C7 177.4(4) . . . . ?
C25 C24 C23 C22 69.1(6) . . . . ?
C25 C24 C29 C28 2.1(7) . . . . ?
C25 C26 C27 C28 0.9(9) . . . . ?
C014 O1 C018 C00Y -32.8(5) . . . . ?
C29 C24 C23 C22 -109.9(5) . . . . ?
C29 C24 C25 C26 -2.4(8) . . . . ?
C18 Si1 N7 Y1 120.5(3) . . . . ?
C18 Si1 N7 Si2 -61.2(3) . . . . ?
C018 O1 C014 C01H 33.4(6) . . . . ?
C018 C00Y C01H C014 0.4(7) . . . . ?
C31 C30 C35 C34 2.2(7) . . . . ?
C35 C30 C31 C32 -0.2(7) . . . . ?
C17 Si1 N7 Y1 -120.9(3) . . . . ?
C17 Si1 N7 Si2 57.4(3) . . . . ?
C34 C33 C32 C31 1.2(9) . . . . ?
C32 C33 C34 C35 0.8(9) . . . . ?
C01H C00Y C018 O1 19.7(6) . . . . ?


_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_ga_210323aa
_database_code_depnum_ccdc_archive 'CCDC 2209447'
loop_
_audit_author_name
_audit_author_address
'Jiamin Cai'
;Fudan University
China
;
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-02-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H53 B N7 O2 Si3 Y, C7 H8'
_chemical_formula_sum            'C39 H61 B N7 O2 Si3 Y'
_chemical_formula_weight         843.93
_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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 '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                   17.3751(11)
_cell_length_b                   15.4894(10)
_cell_length_c                   16.8249(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.992(3)
_cell_angle_gamma                90
_cell_volume                     4517.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9307
_cell_measurement_temperature    173.01
_cell_measurement_theta_max      56.995
_cell_measurement_theta_min      3.329
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.290
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1144 before and 0.0813 after correction.
The Ratio of minimum to maximum transmission is 0.8647.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.86
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            67326
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.072
_diffrn_reflns_theta_min         3.329
_diffrn_ambient_temperature      173.01
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1999426
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.91
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8050
_reflns_number_total             9246
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.00203(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         9246
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.112
_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)+(0.0505P)²+1.5902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0979
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All Si(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C19, C18, C17, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 B1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C21(H21), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C35(H35), C34(H34), C37(H37), C36(H36)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C39(H39A,
 H39B,H39C)
;
_atom_sites_solution_hydrogens   mixed
_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
Y1 Y 0.78353(2) 0.52397(2) 0.56739(2) 0.02335(8) Uani 1 1 d . . . . .
Si1 Si 0.66067(3) 0.43989(4) 0.40577(3) 0.03032(13) Uani 1 1 d . . . . .
Si2 Si 0.69248(3) 0.62872(4) 0.41513(3) 0.02745(13) Uani 1 1 d . . . . .
Si3 Si 0.80121(4) 0.85708(4) 0.55890(4) 0.03685(15) Uani 1 1 d . . . . .
H3A H 0.7674(15) 0.8626(18) 0.6293(16) 0.044 Uiso 1 1 d . U . . .
H3B H 0.8781(15) 0.8251(18) 0.5724(16) 0.044 Uiso 1 1 d . U . . .
O1 O 0.69993(9) 0.56674(11) 0.66577(9) 0.0361(3) Uani 1 1 d . . . . .
O2 O 0.79618(9) 0.65883(10) 0.54183(9) 0.0338(3) Uani 1 1 d . . . . .
N1 N 0.76583(10) 0.38478(12) 0.63694(10) 0.0296(4) Uani 1 1 d . . . . .
N2 N 0.82923(10) 0.34280(11) 0.67232(10) 0.0268(3) Uani 1 1 d . . . . .
N3 N 0.92738(9) 0.38204(11) 0.57303(10) 0.0271(3) Uani 1 1 d . . . . .
N4 N 0.88935(9) 0.44146(11) 0.52384(10) 0.0263(3) Uani 1 1 d . . . . .
N5 N 0.92463(10) 0.46266(11) 0.70418(10) 0.0262(3) Uani 1 1 d . . . . .
N6 N 0.88234(10) 0.53440(11) 0.68071(10) 0.0280(4) Uani 1 1 d . . . . .
N7 N 0.70360(10) 0.52688(11) 0.45376(10) 0.0255(3) Uani 1 1 d . . . . .
C1 C 1.02726(16) 0.41949(18) 0.80916(16) 0.0482(6) Uani 1 1 d . . . . .
H1A H 0.997789 0.372032 0.830746 0.072 Uiso 1 1 calc R U . . .
H1B H 1.057355 0.448598 0.852721 0.072 Uiso 1 1 calc R U . . .
H1C H 1.062218 0.396505 0.771081 0.072 Uiso 1 1 calc R U . . .
C2 C 0.97304(12) 0.48249(15) 0.76793(13) 0.0317(5) Uani 1 1 d . . . . .
C3 C 0.96279(13) 0.56800(15) 0.78567(12) 0.0334(5) Uani 1 1 d . . . . .
H3 H 0.989259 0.600006 0.827281 0.040 Uiso 1 1 calc R U . . .
C4 C 0.90563(12) 0.59854(14) 0.73026(12) 0.0301(4) Uani 1 1 d . . . . .
C5 C 0.87314(16) 0.68728(15) 0.72318(15) 0.0442(6) Uani 1 1 d . . . . .
H5A H 0.834581 0.689750 0.677870 0.066 Uiso 1 1 calc R U . . .
H5B H 0.914660 0.728425 0.714832 0.066 Uiso 1 1 calc R U . . .
H5C H 0.848776 0.702138 0.772182 0.066 Uiso 1 1 calc R U . . .
C6 C 1.03192(17) 0.27076(19) 0.56700(17) 0.0524(7) Uani 1 1 d . . . . .
H6A H 1.002327 0.217386 0.571864 0.079 Uiso 1 1 calc R U . . .
H6B H 1.053348 0.288804 0.619822 0.079 Uiso 1 1 calc R U . . .
H6C H 1.074034 0.260697 0.532295 0.079 Uiso 1 1 calc R U . . .
C7 C 0.98023(12) 0.33985(15) 0.53205(13) 0.0339(5) Uani 1 1 d . . . . .
C8 C 0.97633(13) 0.37229(15) 0.45544(13) 0.0355(5) Uani 1 1 d . . . . .
H8 H 1.006408 0.355009 0.413158 0.043 Uiso 1 1 calc R U . . .
C9 C 0.91946(12) 0.43529(14) 0.45287(12) 0.0296(4) Uani 1 1 d . . . . .
C10 C 0.89249(14) 0.49235(17) 0.38479(13) 0.0363(5) Uani 1 1 d . . . . .
H10A H 0.919954 0.477301 0.337771 0.054 Uiso 1 1 calc R U . . .
H10B H 0.902914 0.552766 0.399095 0.054 Uiso 1 1 calc R U . . .
H10C H 0.836925 0.484365 0.372895 0.054 Uiso 1 1 calc R U . . .
C11 C 0.85990(17) 0.21671(18) 0.76231(18) 0.0524(7) Uani 1 1 d . . . . .
H11A H 0.830220 0.173902 0.790248 0.079 Uiso 1 1 calc R U . . .
H11B H 0.892158 0.250196 0.801211 0.079 Uiso 1 1 calc R U . . .
H11C H 0.892804 0.187170 0.725891 0.079 Uiso 1 1 calc R U . . .
C12 C 0.80611(14) 0.27565(14) 0.71618(13) 0.0345(5) Uani 1 1 d . . . . .
C13 C 0.72646(14) 0.27355(16) 0.70858(14) 0.0399(5) Uani 1 1 d . . . . .
H13 H 0.693797 0.233373 0.732457 0.048 Uiso 1 1 calc R U . . .
C14 C 0.70378(13) 0.34180(16) 0.65915(13) 0.0354(5) Uani 1 1 d . . . . .
C15 C 0.62426(14) 0.3679(2) 0.63061(17) 0.0505(7) Uani 1 1 d . . . . .
H15A H 0.625437 0.425850 0.607338 0.076 Uiso 1 1 calc R U . . .
H15B H 0.591224 0.368209 0.675511 0.076 Uiso 1 1 calc R U . . .
H15C H 0.603697 0.326875 0.590187 0.076 Uiso 1 1 calc R U . . .
C16 C 0.70300(18) 0.5428(2) 0.74996(15) 0.0543(7) Uani 1 1 d . . . . .
H16A H 0.700304 0.479367 0.756021 0.065 Uiso 1 1 calc R U . . .
H16B H 0.751345 0.563851 0.778085 0.065 Uiso 1 1 calc R U . . .
C17 C 0.6364(3) 0.5839(3) 0.7815(3) 0.1118(18) Uani 1 1 d . U . . .
H17A H 0.597491 0.539471 0.792103 0.134 Uiso 1 1 calc R U . . .
H17B H 0.652299 0.612807 0.832456 0.134 Uiso 1 1 calc R U . . .
C18 C 0.60333(18) 0.6456(3) 0.72668(18) 0.0671(9) Uani 1 1 d . . . . .
H18A H 0.609678 0.704578 0.748746 0.081 Uiso 1 1 calc R U . . .
H18B H 0.547573 0.634057 0.715570 0.081 Uiso 1 1 calc R U . . .
C19 C 0.64487(15) 0.63706(19) 0.65200(16) 0.0482(6) Uani 1 1 d . . . . .
H19A H 0.608026 0.623705 0.606099 0.058 Uiso 1 1 calc R U . . .
H19B H 0.672043 0.691420 0.640758 0.058 Uiso 1 1 calc R U . . .
C20 C 0.74909(11) 0.70147(14) 0.48841(12) 0.0285(4) Uani 1 1 d . . . . .
C21 C 0.74478(13) 0.78845(15) 0.48807(14) 0.0366(5) Uani 1 1 d . . . . .
H21 H 0.710699 0.815449 0.449044 0.044 Uiso 1 1 calc R U . . .
C22 C 0.71388(14) 0.33828(15) 0.43395(14) 0.0381(5) Uani 1 1 d . . . . .
H22A H 0.768113 0.344416 0.422396 0.057 Uiso 1 1 calc R U . . .
H22B H 0.690808 0.289886 0.403251 0.057 Uiso 1 1 calc R U . . .
H22C H 0.710595 0.327268 0.490972 0.057 Uiso 1 1 calc R U . . .
C23 C 0.55680(14) 0.42582(18) 0.42723(17) 0.0480(6) Uani 1 1 d . . . . .
H23A H 0.551339 0.434026 0.484323 0.072 Uiso 1 1 calc R U . . .
H23B H 0.539673 0.367569 0.411654 0.072 Uiso 1 1 calc R U . . .
H23C H 0.525165 0.468516 0.396931 0.072 Uiso 1 1 calc R U . . .
C24 C 0.65738(18) 0.44567(19) 0.29410(14) 0.0507(7) Uani 1 1 d . . . . .
H24A H 0.627966 0.496724 0.275702 0.076 Uiso 1 1 calc R U . . .
H24B H 0.632441 0.393652 0.271350 0.076 Uiso 1 1 calc R U . . .
H24C H 0.710032 0.449652 0.276962 0.076 Uiso 1 1 calc R U . . .
C25 C 0.73382(16) 0.64761(18) 0.31616(14) 0.0457(6) Uani 1 1 d . . . . .
H25A H 0.785973 0.623338 0.317246 0.069 Uiso 1 1 calc R U . . .
H25B H 0.735990 0.709778 0.305718 0.069 Uiso 1 1 calc R U . . .
H25C H 0.701045 0.619566 0.273989 0.069 Uiso 1 1 calc R U . . .
C26 C 0.58977(13) 0.66601(16) 0.40299(15) 0.0399(5) Uani 1 1 d . . . . .
H26A H 0.560738 0.628822 0.364484 0.060 Uiso 1 1 calc R U . . .
H26B H 0.588085 0.725717 0.383662 0.060 Uiso 1 1 calc R U . . .
H26C H 0.566744 0.663016 0.454459 0.060 Uiso 1 1 calc R U . . .
C27 C 0.80899(13) 0.97092(14) 0.52110(14) 0.0346(5) Uani 1 1 d . . . . .
C28 C 0.82675(17) 0.98643(17) 0.44338(16) 0.0471(6) Uani 1 1 d . . . . .
H28 H 0.832325 0.938823 0.408652 0.057 Uiso 1 1 calc R U . . .
C29 C 0.83663(19) 1.06938(19) 0.41475(19) 0.0578(7) Uani 1 1 d . . . . .
H29 H 0.847941 1.078101 0.360903 0.069 Uiso 1 1 calc R U . . .
C30 C 0.83001(19) 1.13882(18) 0.4645(2) 0.0595(8) Uani 1 1 d . . . . .
H30 H 0.838123 1.195676 0.445620 0.071 Uiso 1 1 calc R U . . .
C31 C 0.8115(2) 1.12577(19) 0.5419(2) 0.0646(8) Uani 1 1 d . . . . .
H31 H 0.806252 1.173750 0.576269 0.078 Uiso 1 1 calc R U . . .
C32 C 0.80070(19) 1.04286(18) 0.56963(16) 0.0508(7) Uani 1 1 d . . . . .
H32 H 0.787316 1.034762 0.622911 0.061 Uiso 1 1 calc R U . . .
B1 B 0.91195(13) 0.37463(16) 0.66206(13) 0.0276(5) Uani 1 1 d . . . . .
H1 H 0.949030 0.331952 0.687734 0.033 Uiso 1 1 calc R U . . .
C38 C 0.5388(2) 1.1197(2) 0.50006(17) 0.0563(7) Uani 1 1 d . . . . .
C33 C 0.5963(2) 1.1223(2) 0.4478(2) 0.0642(8) Uani 1 1 d . . . . .
H33 H 0.648508 1.114569 0.467245 0.077 Uiso 1 1 calc R U . . .
C35 C 0.5042(3) 1.1466(2) 0.3386(2) 0.0774(11) Uani 1 1 d . . . . .
H35 H 0.492125 1.156395 0.283429 0.093 Uiso 1 1 calc R U . . .
C34 C 0.5790(2) 1.1359(2) 0.3675(2) 0.0724(10) Uani 1 1 d . . . . .
H34 H 0.619318 1.137885 0.332197 0.087 Uiso 1 1 calc R U . . .
C37 C 0.4646(2) 1.1302(3) 0.4695(2) 0.0726(9) Uani 1 1 d . . . . .
H37 H 0.424018 1.128492 0.504558 0.087 Uiso 1 1 calc R U . . .
C36 C 0.4470(2) 1.1431(3) 0.3901(3) 0.0851(12) Uani 1 1 d . . . . .
H36 H 0.394672 1.149607 0.370598 0.102 Uiso 1 1 calc R U . . .
C39 C 0.5574(3) 1.1065(3) 0.5882(2) 0.0940(13) Uani 1 1 d . . . . .
H39A H 0.527757 1.057483 0.606580 0.141 Uiso 1 1 calc R U . . .
H39B H 0.543914 1.158695 0.617122 0.141 Uiso 1 1 calc R U . . .
H39C H 0.612684 1.094827 0.598178 0.141 Uiso 1 1 calc R U . . .


_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
Y1 Si2 3.3366(6) . ?
Y1 O1 2.3714(14) . ?
Y1 O2 2.1470(15) . ?
Y1 N1 2.4824(18) . ?
Y1 N4 2.3955(17) . ?
Y1 N6 2.4805(17) . ?
Y1 N7 2.2839(17) . ?
Si1 N7 1.7147(17) . ?
Si1 C22 1.870(2) . ?
Si1 C23 1.878(3) . ?
Si1 C24 1.878(3) . ?
Si2 N7 1.7118(17) . ?
Si2 C20 1.894(2) . ?
Si2 C25 1.882(2) . ?
Si2 C26 1.873(2) . ?
Si3 H3A 1.36(3) . ?
Si3 H3B 1.43(3) . ?
Si3 C21 1.830(2) . ?
Si3 C27 1.882(2) . ?
O1 C16 1.461(3) . ?
O1 C19 1.457(3) . ?
O2 C20 1.346(2) . ?
N1 N2 1.378(2) . ?
N1 C14 1.342(3) . ?
N2 C12 1.352(3) . ?
N2 B1 1.541(3) . ?
N3 N4 1.376(2) . ?
N3 C7 1.354(3) . ?
N3 B1 1.544(3) . ?
N4 C9 1.340(3) . ?
N5 N6 1.375(2) . ?
N5 C2 1.351(3) . ?
N5 B1 1.546(3) . ?
N6 C4 1.341(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.493(3) . ?
C2 C3 1.372(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(3) . ?
C4 C5 1.488(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C7 1.491(3) . ?
C7 C8 1.381(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C9 C10 1.496(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.486(3) . ?
C12 C13 1.381(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(3) . ?
C14 C15 1.487(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.452(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.421(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.498(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.349(3) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.385(4) . ?
C27 C32 1.395(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.373(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(4) . ?
C32 H32 0.9500 . ?
B1 H1 1.0000 . ?
C38 C33 1.377(4) . ?
C38 C37 1.364(5) . ?
C38 C39 1.510(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.367(6) . ?
C35 C36 1.364(6) . ?
C34 H34 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.365(5) . ?
C36 H36 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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 Y1 Si2 96.86(4) . . ?
O1 Y1 N1 79.14(6) . . ?
O1 Y1 N4 152.01(5) . . ?
O1 Y1 N6 82.54(6) . . ?
O2 Y1 Si2 54.75(4) . . ?
O2 Y1 O1 86.80(6) . . ?
O2 Y1 N1 163.17(6) . . ?
O2 Y1 N4 111.49(6) . . ?
O2 Y1 N6 90.89(5) . . ?
O2 Y1 N7 82.99(6) . . ?
N1 Y1 Si2 135.77(4) . . ?
N4 Y1 Si2 110.95(4) . . ?
N4 Y1 N1 78.68(6) . . ?
N4 Y1 N6 76.40(6) . . ?
N6 Y1 Si2 145.51(4) . . ?
N6 Y1 N1 78.23(6) . . ?
N7 Y1 Si2 28.30(4) . . ?
N7 Y1 O1 102.27(6) . . ?
N7 Y1 N1 108.88(6) . . ?
N7 Y1 N4 100.92(6) . . ?
N7 Y1 N6 171.94(6) . . ?
N7 Si1 C22 110.54(9) . . ?
N7 Si1 C23 113.14(11) . . ?
N7 Si1 C24 114.55(11) . . ?
C22 Si1 C23 108.57(12) . . ?
C22 Si1 C24 105.90(11) . . ?
C23 Si1 C24 103.61(14) . . ?
N7 Si2 Y1 39.24(6) . . ?
N7 Si2 C20 105.15(9) . . ?
N7 Si2 C25 116.06(11) . . ?
N7 Si2 C26 114.02(10) . . ?
C20 Si2 Y1 65.96(6) . . ?
C25 Si2 Y1 124.42(9) . . ?
C25 Si2 C20 105.69(11) . . ?
C26 Si2 Y1 129.11(8) . . ?
C26 Si2 C20 109.58(10) . . ?
C26 Si2 C25 105.96(12) . . ?
H3A Si3 H3B 109.8(16) . . ?
C21 Si3 H3A 111.0(12) . . ?
C21 Si3 H3B 110.8(11) . . ?
C21 Si3 C27 111.83(10) . . ?
C27 Si3 H3A 106.3(12) . . ?
C27 Si3 H3B 106.9(11) . . ?
C16 O1 Y1 128.54(15) . . ?
C19 O1 Y1 121.66(13) . . ?
C19 O1 C16 108.82(18) . . ?
C20 O2 Y1 123.05(13) . . ?
N2 N1 Y1 119.46(12) . . ?
C14 N1 Y1 133.66(15) . . ?
C14 N1 N2 106.21(17) . . ?
N1 N2 B1 121.63(16) . . ?
C12 N2 N1 109.86(17) . . ?
C12 N2 B1 128.48(18) . . ?
N4 N3 B1 121.65(16) . . ?
C7 N3 N4 109.32(16) . . ?
C7 N3 B1 128.88(18) . . ?
N3 N4 Y1 121.31(11) . . ?
C9 N4 Y1 131.77(14) . . ?
C9 N4 N3 106.71(16) . . ?
N6 N5 B1 121.67(16) . . ?
C2 N5 N6 109.57(17) . . ?
C2 N5 B1 128.72(17) . . ?
N5 N6 Y1 119.72(12) . . ?
C4 N6 Y1 133.53(14) . . ?
C4 N6 N5 106.74(17) . . ?
Si1 N7 Y1 126.72(9) . . ?
Si2 N7 Y1 112.46(8) . . ?
Si2 N7 Si1 120.76(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N5 C2 C1 123.9(2) . . ?
N5 C2 C3 108.00(18) . . ?
C3 C2 C1 128.1(2) . . ?
C2 C3 H3 126.9 . . ?
C2 C3 C4 106.19(19) . . ?
C4 C3 H3 126.9 . . ?
N6 C4 C3 109.50(19) . . ?
N6 C4 C5 122.57(19) . . ?
C3 C4 C5 127.9(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
N3 C7 C6 123.8(2) . . ?
N3 C7 C8 107.98(19) . . ?
C8 C7 C6 128.2(2) . . ?
C7 C8 H8 127.1 . . ?
C7 C8 C9 105.88(18) . . ?
C9 C8 H8 127.1 . . ?
N4 C9 C8 110.11(18) . . ?
N4 C9 C10 121.28(19) . . ?
C8 C9 C10 128.59(19) . . ?
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 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N2 C12 C11 123.9(2) . . ?
N2 C12 C13 107.5(2) . . ?
C13 C12 C11 128.6(2) . . ?
C12 C13 H13 126.9 . . ?
C12 C13 C14 106.19(19) . . ?
C14 C13 H13 126.9 . . ?
N1 C14 C13 110.2(2) . . ?
N1 C14 C15 121.4(2) . . ?
C13 C14 C15 128.4(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 . . ?
O1 C16 H16A 110.6 . . ?
O1 C16 H16B 110.6 . . ?
H16A C16 H16B 108.8 . . ?
C17 C16 O1 105.5(3) . . ?
C17 C16 H16A 110.6 . . ?
C17 C16 H16B 110.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 C16 110.8(3) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C17 C18 H18A 110.4 . . ?
C17 C18 H18B 110.4 . . ?
C17 C18 C19 106.7(3) . . ?
H18A C18 H18B 108.6 . . ?
C19 C18 H18A 110.4 . . ?
C19 C18 H18B 110.4 . . ?
O1 C19 C18 106.4(2) . . ?
O1 C19 H19A 110.5 . . ?
O1 C19 H19B 110.5 . . ?
C18 C19 H19A 110.5 . . ?
C18 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
O2 C20 Si2 114.00(15) . . ?
O2 C20 C21 121.60(19) . . ?
C21 C20 Si2 124.40(17) . . ?
Si3 C21 H21 118.3 . . ?
C20 C21 Si3 123.37(17) . . ?
C20 C21 H21 118.3 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Si3 120.49(17) . . ?
C28 C27 C32 116.9(2) . . ?
C32 C27 Si3 122.54(19) . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.0(2) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.1(3) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 119.3 . . ?
C31 C32 C27 121.5(3) . . ?
C31 C32 H32 119.3 . . ?
N2 B1 N3 111.03(17) . . ?
N2 B1 N5 109.59(16) . . ?
N2 B1 H1 108.5 . . ?
N3 B1 N5 110.51(17) . . ?
N3 B1 H1 108.5 . . ?
N5 B1 H1 108.5 . . ?
C33 C38 C39 121.1(3) . . ?
C37 C38 C33 117.7(3) . . ?
C37 C38 C39 121.2(3) . . ?
C38 C33 H33 119.6 . . ?
C38 C33 C34 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C36 C35 C34 119.1(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.9 . . ?
C38 C37 H37 119.1 . . ?
C38 C37 C36 121.8(3) . . ?
C36 C37 H37 119.1 . . ?
C35 C36 C37 120.3(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
Y1 Si2 N7 Si1 -177.29(17) . . . . ?
Y1 Si2 C20 O2 10.84(12) . . . . ?
Y1 Si2 C20 C21 -170.0(2) . . . . ?
Y1 O1 C16 C17 -177.5(3) . . . . ?
Y1 O1 C19 C18 -179.56(19) . . . . ?
Y1 O2 C20 Si2 -18.6(2) . . . . ?
Y1 O2 C20 C21 162.29(17) . . . . ?
Y1 N1 N2 C12 171.23(13) . . . . ?
Y1 N1 N2 B1 -6.9(2) . . . . ?
Y1 N1 C14 C13 -169.71(16) . . . . ?
Y1 N1 C14 C15 11.1(3) . . . . ?
Y1 N4 C9 C8 -174.34(15) . . . . ?
Y1 N4 C9 C10 6.6(3) . . . . ?
Y1 N6 C4 C3 178.31(14) . . . . ?
Y1 N6 C4 C5 -2.1(3) . . . . ?
Si2 C20 C21 Si3 -179.16(12) . . . . ?
Si3 C27 C28 C29 -176.8(2) . . . . ?
Si3 C27 C32 C31 175.8(3) . . . . ?
O1 C16 C17 C18 -12.7(5) . . . . ?
O2 C20 C21 Si3 -0.1(3) . . . . ?
N1 N2 C12 C11 -180.0(2) . . . . ?
N1 N2 C12 C13 0.5(2) . . . . ?
N1 N2 B1 N3 -55.1(2) . . . . ?
N1 N2 B1 N5 67.3(2) . . . . ?
N2 N1 C14 C13 0.5(2) . . . . ?
N2 N1 C14 C15 -178.7(2) . . . . ?
N2 C12 C13 C14 -0.2(3) . . . . ?
N3 N4 C9 C8 0.3(2) . . . . ?
N3 N4 C9 C10 -178.77(19) . . . . ?
N3 C7 C8 C9 0.2(3) . . . . ?
N4 N3 C7 C6 -179.9(2) . . . . ?
N4 N3 C7 C8 -0.1(2) . . . . ?
N4 N3 B1 N2 66.3(2) . . . . ?
N4 N3 B1 N5 -55.5(2) . . . . ?
N5 N6 C4 C3 -0.1(2) . . . . ?
N5 N6 C4 C5 179.5(2) . . . . ?
N5 C2 C3 C4 0.5(2) . . . . ?
N6 N5 C2 C1 179.7(2) . . . . ?
N6 N5 C2 C3 -0.6(2) . . . . ?
N6 N5 B1 N2 -62.6(2) . . . . ?
N6 N5 B1 N3 60.1(2) . . . . ?
N7 Si2 C20 O2 12.95(17) . . . . ?
N7 Si2 C20 C21 -167.93(19) . . . . ?
C1 C2 C3 C4 -179.8(2) . . . . ?
C2 N5 N6 Y1 -178.25(13) . . . . ?
C2 N5 N6 C4 0.4(2) . . . . ?
C2 N5 B1 N2 114.8(2) . . . . ?
C2 N5 B1 N3 -122.6(2) . . . . ?
C2 C3 C4 N6 -0.3(2) . . . . ?
C2 C3 C4 C5 -179.8(2) . . . . ?
C6 C7 C8 C9 -179.9(3) . . . . ?
C7 N3 N4 Y1 175.16(14) . . . . ?
C7 N3 N4 C9 -0.1(2) . . . . ?
C7 N3 B1 N2 -118.7(2) . . . . ?
C7 N3 B1 N5 119.5(2) . . . . ?
C7 C8 C9 N4 -0.3(3) . . . . ?
C7 C8 C9 C10 178.6(2) . . . . ?
C11 C12 C13 C14 -179.7(2) . . . . ?
C12 N2 B1 N3 127.2(2) . . . . ?
C12 N2 B1 N5 -110.5(2) . . . . ?
C12 C13 C14 N1 -0.2(3) . . . . ?
C12 C13 C14 C15 179.0(2) . . . . ?
C14 N1 N2 C12 -0.6(2) . . . . ?
C14 N1 N2 B1 -178.74(18) . . . . ?
C16 O1 C19 C18 -10.0(3) . . . . ?
C16 C17 C18 C19 6.6(6) . . . . ?
C17 C18 C19 O1 2.1(4) . . . . ?
C19 O1 C16 C17 13.8(4) . . . . ?
C20 Si2 N7 Y1 -3.05(11) . . . . ?
C20 Si2 N7 Si1 179.65(11) . . . . ?
C21 Si3 C27 C28 -45.7(2) . . . . ?
C21 Si3 C27 C32 137.0(2) . . . . ?
C22 Si1 N7 Y1 -21.19(15) . . . . ?
C22 Si1 N7 Si2 155.68(12) . . . . ?
C23 Si1 N7 Y1 100.81(14) . . . . ?
C23 Si1 N7 Si2 -82.31(15) . . . . ?
C24 Si1 N7 Y1 -140.72(13) . . . . ?
C24 Si1 N7 Si2 36.15(16) . . . . ?
C25 Si2 N7 Y1 113.32(12) . . . . ?
C25 Si2 N7 Si1 -63.97(16) . . . . ?
C25 Si2 C20 O2 -110.33(16) . . . . ?
C25 Si2 C20 C21 68.8(2) . . . . ?
C26 Si2 N7 Y1 -123.10(11) . . . . ?
C26 Si2 N7 Si1 59.61(15) . . . . ?
C26 Si2 C20 O2 135.90(15) . . . . ?
C26 Si2 C20 C21 -45.0(2) . . . . ?
C27 Si3 C21 C20 159.7(2) . . . . ?
C27 C28 C29 C30 1.0(5) . . . . ?
C28 C27 C32 C31 -1.5(4) . . . . ?
C28 C29 C30 C31 -1.7(5) . . . . ?
C29 C30 C31 C32 0.8(5) . . . . ?
C30 C31 C32 C27 0.8(5) . . . . ?
C32 C27 C28 C29 0.6(4) . . . . ?
B1 N2 C12 C11 -2.0(4) . . . . ?
B1 N2 C12 C13 178.5(2) . . . . ?
B1 N3 N4 Y1 -8.9(2) . . . . ?
B1 N3 N4 C9 175.80(18) . . . . ?
B1 N3 C7 C6 4.5(4) . . . . ?
B1 N3 C7 C8 -175.6(2) . . . . ?
B1 N5 N6 Y1 -0.4(2) . . . . ?
B1 N5 N6 C4 178.23(17) . . . . ?
B1 N5 C2 C1 2.1(3) . . . . ?
B1 N5 C2 C3 -178.19(19) . . . . ?
C38 C33 C34 C35 -0.4(6) . . . . ?
C38 C37 C36 C35 -0.6(7) . . . . ?
C33 C38 C37 C36 -0.2(6) . . . . ?
C34 C35 C36 C37 0.9(6) . . . . ?
C37 C38 C33 C34 0.7(5) . . . . ?
C36 C35 C34 C33 -0.4(6) . . . . ?
C39 C38 C33 C34 -178.8(3) . . . . ?
C39 C38 C37 C36 179.3(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
