# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_a61206a_0m
_database_code_depnum_ccdc_archive 'CCDC 1879573'
loop_
_audit_author_name
_audit_author_address
'Tian Haiwen' 'Fudan University, chemistry department'
_audit_update_record             
;
2018-11-17 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H47 B N7 O Si2 Y'
_chemical_formula_weight         617.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.632(2)
_cell_length_b                   15.388(3)
_cell_length_c                   18.887(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3380.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5357
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      22.71

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.360
_exptl_absorpt_coefficient_mu    1.824
_shelx_estimated_absorpt_T_min   0.462
_shelx_estimated_absorpt_T_max   0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3383
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16505
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.707
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.047
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             5909
_reflns_number_gt                4618
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_max     0.974
_reflns_Friedel_fraction_full    0.974

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0060P)²+0.0100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1658 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.001(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5909
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0773
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.29430(4) 0.68431(3) 0.77483(2) 0.04364(14) Uani 1 1 d . . . . .
B1 B 0.5017(5) 0.7033(5) 0.9087(3) 0.0659(19) Uani 1 1 d . . . . .
H1 H 0.5592 0.7100 0.9463 0.079 Uiso 1 1 calc R U . . .
O1 O 0.3292(3) 0.5499(2) 0.72005(19) 0.0687(10) Uani 1 1 d . . . . .
Si1 Si 0.26100(13) 0.81054(12) 0.61316(8) 0.0761(5) Uani 1 1 d . . . . .
Si2 Si 0.07143(12) 0.72679(10) 0.70407(8) 0.0636(4) Uani 1 1 d . . . . .
N1 N 0.4264(4) 0.6246(3) 0.9272(2) 0.0625(12) Uani 1 1 d . . . . .
N2 N 0.3356(3) 0.5999(3) 0.8850(2) 0.0539(10) Uani 1 1 d . . . . .
N3 N 0.4331(4) 0.7865(3) 0.9048(2) 0.0603(11) Uani 1 1 d . . . . .
N4 N 0.3506(3) 0.8018(3) 0.85301(19) 0.0559(10) Uani 1 1 d . . . . .
N5 N 0.5667(3) 0.6860(3) 0.8378(2) 0.0597(10) Uani 1 1 d . . . . .
N6 N 0.5102(3) 0.6813(3) 0.7747(2) 0.0574(9) Uani 1 1 d . . . . .
N7 N 0.2130(4) 0.7534(2) 0.68316(18) 0.0536(9) Uani 1 1 d . . . . .
C1 C 0.5253(8) 0.5785(7) 1.0379(4) 0.185(5) Uani 1 1 d . . . . .
H1A H 0.5999 0.5751 1.0164 0.277 Uiso 1 1 calc R U . . .
H1B H 0.5171 0.5328 1.0720 0.277 Uiso 1 1 calc R U . . .
H1C H 0.5168 0.6337 1.0610 0.277 Uiso 1 1 calc R U . . .
C2 C 0.4342(5) 0.5691(4) 0.9817(3) 0.086(2) Uani 1 1 d . . . . .
C3 C 0.3512(5) 0.5085(4) 0.9749(3) 0.0824(19) Uani 1 1 d . . . . .
H3 H 0.3376 0.4618 1.0049 0.099 Uiso 1 1 calc R U . . .
C4 C 0.2906(5) 0.5295(3) 0.9149(2) 0.0533(12) Uani 1 1 d . . . . .
C5 C 0.1929(5) 0.4813(3) 0.8845(3) 0.0691(15) Uani 1 1 d . . . . .
H5A H 0.1364 0.5216 0.8674 0.104 Uiso 1 1 calc R U . . .
H5B H 0.1592 0.4451 0.9203 0.104 Uiso 1 1 calc R U . . .
H5C H 0.2194 0.4458 0.8461 0.104 Uiso 1 1 calc R U . . .
C6 C 0.5223(6) 0.8625(5) 1.0089(3) 0.127(3) Uani 1 1 d . . . . .
H6A H 0.5014 0.8187 1.0427 0.191 Uiso 1 1 calc R U . . .
H6B H 0.5163 0.9188 1.0304 0.191 Uiso 1 1 calc R U . . .
H6C H 0.5999 0.8530 0.9935 0.191 Uiso 1 1 calc R U . . .
C7 C 0.4420(6) 0.8575(5) 0.9457(3) 0.0761(18) Uani 1 1 d . . . . .
C8 C 0.3677(6) 0.9183(5) 0.9213(3) 0.087(2) Uani 1 1 d . . . . .
H8 H 0.3564 0.9735 0.9401 0.104 Uiso 1 1 calc R U . . .
C9 C 0.3117(5) 0.8835(4) 0.8633(3) 0.0674(16) Uani 1 1 d . . . . .
C10 C 0.2236(6) 0.9230(4) 0.8154(3) 0.096(2) Uani 1 1 d . . . . .
H10A H 0.2573 0.9339 0.7699 0.145 Uiso 1 1 calc R U . . .
H10B H 0.1969 0.9767 0.8354 0.145 Uiso 1 1 calc R U . . .
H10C H 0.1600 0.8837 0.8102 0.145 Uiso 1 1 calc R U . . .
C11 C 0.7671(5) 0.6747(5) 0.8850(4) 0.118(3) Uani 1 1 d . . . . .
H11A H 0.7524 0.7229 0.9159 0.178 Uiso 1 1 calc R U . . .
H11B H 0.8424 0.6804 0.8647 0.178 Uiso 1 1 calc R U . . .
H11C H 0.7629 0.6215 0.9115 0.178 Uiso 1 1 calc R U . . .
C12 C 0.6805(4) 0.6733(4) 0.8279(4) 0.0793(17) Uani 1 1 d . . . . .
C13 C 0.6956(5) 0.6620(4) 0.7571(4) 0.0870(19) Uani 1 1 d . . . . .
H13 H 0.7651 0.6522 0.7341 0.104 Uiso 1 1 calc R U . . .
C14 C 0.5887(5) 0.6677(3) 0.7254(3) 0.0667(14) Uani 1 1 d . . . . .
C15 C 0.5578(6) 0.6605(5) 0.6482(3) 0.105(2) Uani 1 1 d . . . . .
H15A H 0.5713 0.6022 0.6322 0.158 Uiso 1 1 calc R U . . .
H15B H 0.6043 0.7000 0.6212 0.158 Uiso 1 1 calc R U . . .
H15C H 0.4781 0.6748 0.6419 0.158 Uiso 1 1 calc R U . . .
C16 C 0.0898(4) 0.6657(4) 0.7837(3) 0.0715(16) Uani 1 1 d . . . . .
H16A H 0.0652 0.6056 0.7798 0.086 Uiso 1 1 calc R U . . .
H16B H 0.0564 0.6931 0.8251 0.086 Uiso 1 1 calc R U . . .
C17 C 0.0029(5) 0.6634(5) 0.6306(3) 0.110(3) Uani 1 1 d . . . . .
H17A H -0.0209 0.7024 0.5937 0.164 Uiso 1 1 calc R U . . .
H17B H -0.0628 0.6327 0.6485 0.164 Uiso 1 1 calc R U . . .
H17C H 0.0573 0.6225 0.6119 0.164 Uiso 1 1 calc R U . . .
C18 C -0.0234(5) 0.8228(4) 0.7178(4) 0.118(2) Uani 1 1 d . . . . .
H18A H -0.0997 0.8036 0.7290 0.177 Uiso 1 1 calc R U . . .
H18B H 0.0060 0.8574 0.7560 0.177 Uiso 1 1 calc R U . . .
H18C H -0.0253 0.8571 0.6753 0.177 Uiso 1 1 calc R U . . .
C19 C 0.3972(6) 0.8702(5) 0.6362(4) 0.107(2) Uani 1 1 d . . . . .
H19A H 0.3785 0.9274 0.6529 0.161 Uiso 1 1 calc R U . . .
H19B H 0.4449 0.8746 0.5949 0.161 Uiso 1 1 calc R U . . .
H19C H 0.4375 0.8390 0.6725 0.161 Uiso 1 1 calc R U . . .
C20 C 0.2913(8) 0.7396(6) 0.5345(3) 0.132(3) Uani 1 1 d . . . . .
H20A H 0.3424 0.6935 0.5482 0.197 Uiso 1 1 calc R U . . .
H20B H 0.3264 0.7736 0.4979 0.197 Uiso 1 1 calc R U . . .
H20C H 0.2206 0.7152 0.5174 0.197 Uiso 1 1 calc R U . . .
C21 C 0.1600(7) 0.8972(6) 0.5807(4) 0.154(4) Uani 1 1 d . . . . .
H21A H 0.0918 0.8706 0.5620 0.232 Uiso 1 1 calc R U . . .
H21B H 0.1969 0.9305 0.5441 0.232 Uiso 1 1 calc R U . . .
H21C H 0.1398 0.9348 0.6192 0.232 Uiso 1 1 calc R U . . .
C22 C 0.2564(8) 0.5155(5) 0.6651(4) 0.147(4) Uani 1 1 d . . . . .
H22A H 0.1761 0.5225 0.6778 0.176 Uiso 1 1 calc R U . . .
H22B H 0.2701 0.5457 0.6209 0.176 Uiso 1 1 calc R U . . .
C23 C 0.2842(8) 0.4255(5) 0.6582(4) 0.126(3) Uani 1 1 d . . . . .
H23A H 0.3189 0.4148 0.6123 0.151 Uiso 1 1 calc R U . . .
H23B H 0.2149 0.3907 0.6618 0.151 Uiso 1 1 calc R U . . .
C24 C 0.3637(6) 0.4017(4) 0.7138(4) 0.099(2) Uani 1 1 d . . . . .
H24A H 0.4240 0.3645 0.6953 0.119 Uiso 1 1 calc R U . . .
H24B H 0.3239 0.3708 0.7513 0.119 Uiso 1 1 calc R U . . .
C25 C 0.4127(5) 0.4839(3) 0.7410(3) 0.0778(17) Uani 1 1 d . . . . .
H25A H 0.4211 0.4819 0.7920 0.093 Uiso 1 1 calc R U . . .
H25B H 0.4872 0.4953 0.7198 0.093 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 N7 2.241(3) . ?
Y1 O1 2.348(3) . ?
Y1 C16 2.402(5) . ?
Y1 N4 2.425(4) . ?
Y1 N2 2.499(4) . ?
Y1 N6 2.512(4) . ?
B1 N3 1.510(8) . ?
B1 N1 1.535(7) . ?
B1 N5 1.561(7) . ?
B1 H1 0.9800 . ?
O1 C22 1.440(7) . ?
O1 C25 1.460(6) . ?
Si1 N7 1.683(4) . ?
Si1 C20 1.877(7) . ?
Si1 C21 1.880(8) . ?
Si1 C19 1.881(7) . ?
Si2 N7 1.743(4) . ?
Si2 C16 1.788(6) . ?
Si2 C18 1.862(6) . ?
Si2 C17 1.875(6) . ?
N1 C2 1.341(6) . ?
N1 N2 1.378(5) . ?
N2 C4 1.329(6) . ?
N3 C7 1.342(7) . ?
N3 N4 1.391(5) . ?
N4 C9 1.349(6) . ?
N5 C12 1.352(6) . ?
N5 N6 1.364(5) . ?
N6 C14 1.322(6) . ?
C1 C2 1.506(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.348(8) . ?
C3 C4 1.373(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.473(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.517(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.354(9) . ?
C8 C9 1.382(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.496(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.475(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.361(8) . ?
C13 C14 1.382(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.506(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.429(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.447(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.479(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?

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
N7 Y1 O1 98.65(12) . . ?
N7 Y1 C16 72.13(17) . . ?
O1 Y1 C16 95.56(17) . . ?
N7 Y1 N4 103.33(14) . . ?
O1 Y1 N4 151.47(13) . . ?
C16 Y1 N4 108.29(18) . . ?
N7 Y1 N2 166.12(14) . . ?
O1 Y1 N2 82.85(13) . . ?
C16 Y1 N2 94.00(15) . . ?
N4 Y1 N2 80.16(13) . . ?
N7 Y1 N6 115.43(14) . . ?
O1 Y1 N6 79.08(12) . . ?
C16 Y1 N6 171.15(16) . . ?
N4 Y1 N6 75.18(13) . . ?
N2 Y1 N6 78.43(13) . . ?
N3 B1 N1 112.3(4) . . ?
N3 B1 N5 111.0(4) . . ?
N1 B1 N5 109.7(5) . . ?
N3 B1 H1 107.9 . . ?
N1 B1 H1 107.9 . . ?
N5 B1 H1 107.9 . . ?
C22 O1 C25 109.3(4) . . ?
C22 O1 Y1 122.6(3) . . ?
C25 O1 Y1 127.5(3) . . ?
N7 Si1 C20 112.3(3) . . ?
N7 Si1 C21 114.8(3) . . ?
C20 Si1 C21 105.8(4) . . ?
N7 Si1 C19 110.6(3) . . ?
C20 Si1 C19 108.0(4) . . ?
C21 Si1 C19 104.8(4) . . ?
N7 Si2 C16 101.6(2) . . ?
N7 Si2 C18 113.9(3) . . ?
C16 Si2 C18 111.8(3) . . ?
N7 Si2 C17 110.9(2) . . ?
C16 Si2 C17 113.6(3) . . ?
C18 Si2 C17 105.3(3) . . ?
C2 N1 N2 108.7(4) . . ?
C2 N1 B1 129.7(4) . . ?
N2 N1 B1 121.6(4) . . ?
C4 N2 N1 106.3(4) . . ?
C4 N2 Y1 134.6(3) . . ?
N1 N2 Y1 119.1(3) . . ?
C7 N3 N4 108.7(5) . . ?
C7 N3 B1 128.4(5) . . ?
N4 N3 B1 122.9(4) . . ?
C9 N4 N3 106.7(4) . . ?
C9 N4 Y1 133.8(4) . . ?
N3 N4 Y1 119.2(3) . . ?
C12 N5 N6 110.1(4) . . ?
C12 N5 B1 128.2(5) . . ?
N6 N5 B1 121.7(4) . . ?
C14 N6 N5 107.0(4) . . ?
C14 N6 Y1 134.0(3) . . ?
N5 N6 Y1 118.7(3) . . ?
Si1 N7 Si2 127.9(2) . . ?
Si1 N7 Y1 135.6(2) . . ?
Si2 N7 Y1 96.44(16) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 108.6(5) . . ?
N1 C2 C1 121.8(6) . . ?
C3 C2 C1 129.6(6) . . ?
C2 C3 C4 106.5(5) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
N2 C4 C3 109.9(4) . . ?
N2 C4 C5 123.3(4) . . ?
C3 C4 C5 126.8(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 108.5(5) . . ?
N3 C7 C6 122.8(7) . . ?
C8 C7 C6 128.8(7) . . ?
C7 C8 C9 107.6(6) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
N4 C9 C8 108.5(6) . . ?
N4 C9 C10 121.4(5) . . ?
C8 C9 C10 130.1(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 106.3(5) . . ?
N5 C12 C11 124.4(6) . . ?
C13 C12 C11 129.2(6) . . ?
C12 C13 C14 107.6(5) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
N6 C14 C13 109.0(5) . . ?
N6 C14 C15 121.9(5) . . ?
C13 C14 C15 129.0(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 Y1 89.8(2) . . ?
Si2 C16 H16A 113.7 . . ?
Y1 C16 H16A 113.7 . . ?
Si2 C16 H16B 113.7 . . ?
Y1 C16 H16B 113.7 . . ?
H16A C16 H16B 110.9 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 O1 106.8(6) . . ?
C23 C22 H22A 110.4 . . ?
O1 C22 H22A 110.4 . . ?
C23 C22 H22B 110.4 . . ?
O1 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
C22 C23 C24 108.9(6) . . ?
C22 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C23 C24 C25 106.3(6) . . ?
C23 C24 H24A 110.5 . . ?
C25 C24 H24A 110.5 . . ?
C23 C24 H24B 110.5 . . ?
C25 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
O1 C25 C24 104.2(5) . . ?
O1 C25 H25A 110.9 . . ?
C24 C25 H25A 110.9 . . ?
O1 C25 H25B 110.9 . . ?
C24 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?

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
N3 B1 N1 C2 -121.5(6) . . . . ?
N5 B1 N1 C2 114.6(6) . . . . ?
N3 B1 N1 N2 59.8(6) . . . . ?
N5 B1 N1 N2 -64.2(6) . . . . ?
C2 N1 N2 C4 -0.1(6) . . . . ?
B1 N1 N2 C4 178.8(5) . . . . ?
C2 N1 N2 Y1 -178.2(4) . . . . ?
B1 N1 N2 Y1 0.7(6) . . . . ?
N1 B1 N3 C7 116.2(5) . . . . ?
N5 B1 N3 C7 -120.6(5) . . . . ?
N1 B1 N3 N4 -66.8(6) . . . . ?
N5 B1 N3 N4 56.4(6) . . . . ?
C7 N3 N4 C9 0.7(5) . . . . ?
B1 N3 N4 C9 -176.8(4) . . . . ?
C7 N3 N4 Y1 -174.0(3) . . . . ?
B1 N3 N4 Y1 8.5(5) . . . . ?
N3 B1 N5 C12 124.1(6) . . . . ?
N1 B1 N5 C12 -111.2(6) . . . . ?
N3 B1 N5 N6 -56.3(6) . . . . ?
N1 B1 N5 N6 68.4(6) . . . . ?
C12 N5 N6 C14 -1.4(6) . . . . ?
B1 N5 N6 C14 179.0(5) . . . . ?
C12 N5 N6 Y1 172.8(4) . . . . ?
B1 N5 N6 Y1 -6.8(6) . . . . ?
C20 Si1 N7 Si2 -89.0(4) . . . . ?
C21 Si1 N7 Si2 31.9(5) . . . . ?
C19 Si1 N7 Si2 150.3(3) . . . . ?
C20 Si1 N7 Y1 88.6(4) . . . . ?
C21 Si1 N7 Y1 -150.5(4) . . . . ?
C19 Si1 N7 Y1 -32.1(4) . . . . ?
C16 Si2 N7 Si1 179.3(3) . . . . ?
C18 Si2 N7 Si1 -60.3(4) . . . . ?
C17 Si2 N7 Si1 58.3(4) . . . . ?
C16 Si2 N7 Y1 1.0(2) . . . . ?
C18 Si2 N7 Y1 121.4(3) . . . . ?
C17 Si2 N7 Y1 -120.0(3) . . . . ?
N2 N1 C2 C3 0.7(7) . . . . ?
B1 N1 C2 C3 -178.1(6) . . . . ?
N2 N1 C2 C1 -179.9(8) . . . . ?
B1 N1 C2 C1 1.2(11) . . . . ?
N1 C2 C3 C4 -1.0(7) . . . . ?
C1 C2 C3 C4 179.7(9) . . . . ?
N1 N2 C4 C3 -0.5(6) . . . . ?
Y1 N2 C4 C3 177.2(4) . . . . ?
N1 N2 C4 C5 -178.2(4) . . . . ?
Y1 N2 C4 C5 -0.6(8) . . . . ?
C2 C3 C4 N2 0.9(7) . . . . ?
C2 C3 C4 C5 178.6(6) . . . . ?
N4 N3 C7 C8 -0.3(6) . . . . ?
B1 N3 C7 C8 177.0(5) . . . . ?
N4 N3 C7 C6 178.4(5) . . . . ?
B1 N3 C7 C6 -4.3(8) . . . . ?
N3 C7 C8 C9 -0.2(7) . . . . ?
C6 C7 C8 C9 -178.8(6) . . . . ?
N3 N4 C9 C8 -0.9(5) . . . . ?
Y1 N4 C9 C8 172.7(3) . . . . ?
N3 N4 C9 C10 178.2(5) . . . . ?
Y1 N4 C9 C10 -8.2(7) . . . . ?
C7 C8 C9 N4 0.7(6) . . . . ?
C7 C8 C9 C10 -178.3(6) . . . . ?
N6 N5 C12 C13 1.1(7) . . . . ?
B1 N5 C12 C13 -179.3(5) . . . . ?
N6 N5 C12 C11 179.6(6) . . . . ?
B1 N5 C12 C11 -0.8(10) . . . . ?
N5 C12 C13 C14 -0.4(7) . . . . ?
C11 C12 C13 C14 -178.8(6) . . . . ?
N5 N6 C14 C13 1.1(5) . . . . ?
Y1 N6 C14 C13 -171.8(4) . . . . ?
N5 N6 C14 C15 -178.8(5) . . . . ?
Y1 N6 C14 C15 8.3(8) . . . . ?
C12 C13 C14 N6 -0.5(7) . . . . ?
C12 C13 C14 C15 179.4(6) . . . . ?
N7 Si2 C16 Y1 -1.0(2) . . . . ?
C18 Si2 C16 Y1 -122.8(3) . . . . ?
C17 Si2 C16 Y1 118.2(3) . . . . ?
C25 O1 C22 C23 7.3(9) . . . . ?
Y1 O1 C22 C23 -164.8(5) . . . . ?
O1 C22 C23 C24 6.7(11) . . . . ?
C22 C23 C24 C25 -17.8(10) . . . . ?
C22 O1 C25 C24 -17.7(7) . . . . ?
Y1 O1 C25 C24 153.8(4) . . . . ?
C23 C24 C25 O1 21.3(7) . . . . ?

_refine_diff_density_max         0.299
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.044



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_70728a
_database_code_depnum_ccdc_archive 'CCDC 1879575'
_audit_update_record             
;
2024-02-05 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H101 B2 N16 O3 P2 Si4 Y2'
_chemical_formula_weight         1504.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4146(12)
_cell_length_b                   17.2647(16)
_cell_length_c                   19.4363(18)
_cell_angle_alpha                98.426(2)
_cell_angle_beta                 106.504(2)
_cell_angle_gamma                111.624(2)
_cell_volume                     3849.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7636
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             1578
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    1.656
_shelx_estimated_absorpt_T_min   0.557
_shelx_estimated_absorpt_T_max   0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23151
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.756
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             13414
_reflns_number_gt                10190
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0960P)²+4.1488P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13414
_refine_ls_number_parameters     852
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1545
_refine_ls_wR_factor_gt          0.1347
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 1.01072(3) 0.33780(2) 0.76896(2) 0.01772(12) Uani 1 1 d . . . . .
Y2 Y 0.75358(3) -0.09596(2) 0.67833(2) 0.01941(12) Uani 1 1 d . . . . .
B1 B 1.2054(4) 0.4716(3) 0.9505(3) 0.0248(11) Uani 1 1 d . . . . .
B2 B 0.8838(4) -0.2384(3) 0.6945(3) 0.0238(10) Uani 1 1 d . . . . .
P1 P 0.70570(9) 0.15230(7) 0.60379(6) 0.0234(2) Uani 1 1 d . . . . .
P2 P 0.72728(9) 0.06496(7) 0.67211(6) 0.0217(2) Uani 1 1 d . . . . .
Si1 Si 1.17502(11) 0.41584(8) 0.65549(7) 0.0263(3) Uani 1 1 d . . . . .
Si2 Si 0.93044(11) 0.29083(8) 0.58004(6) 0.0251(3) Uani 1 1 d . . . . .
Si3 Si 0.52905(10) -0.05858(8) 0.70867(7) 0.0236(3) Uani 1 1 d . . . . .
Si4 Si 0.53157(11) -0.21641(8) 0.74426(7) 0.0285(3) Uani 1 1 d . . . . .
O1 O 0.9440(2) 0.19654(18) 0.75921(16) 0.0258(7) Uani 1 1 d . . . . .
O2 O 0.8323(2) 0.31212(18) 0.71181(16) 0.0249(7) Uani 1 1 d . . . . .
O3 O 0.7077(3) -0.10923(19) 0.54222(16) 0.0272(7) Uani 1 1 d . . . . .
N1 N 1.1883(3) 0.5270(2) 0.89665(19) 0.0214(8) Uani 1 1 d . . . . .
N2 N 1.0957(3) 0.4922(2) 0.82903(19) 0.0220(8) Uani 1 1 d . . . . .
N3 N 1.2510(3) 0.4075(2) 0.92148(18) 0.0204(7) Uani 1 1 d . . . . .
N4 N 1.1998(3) 0.3555(2) 0.84902(19) 0.0218(8) Uani 1 1 d . . . . .
N5 N 1.0897(3) 0.4199(2) 0.95725(18) 0.0211(8) Uani 1 1 d . . . . .
N6 N 0.9978(3) 0.3550(2) 0.89639(18) 0.0217(8) Uani 1 1 d . . . . .
N7 N 0.7635(3) -0.2854(2) 0.63143(19) 0.0225(8) Uani 1 1 d . . . . .
N8 N 0.6880(3) -0.2475(2) 0.6181(2) 0.0236(8) Uani 1 1 d . . . . .
N9 N 0.9617(3) -0.1595(2) 0.67532(18) 0.0204(7) Uani 1 1 d . . . . .
N10 N 0.9236(3) -0.1002(2) 0.65286(19) 0.0231(8) Uani 1 1 d . . . . .
N11 N 0.8749(3) -0.2053(2) 0.7695(2) 0.0242(8) Uani 1 1 d . . . . .
N12 N 0.8433(3) -0.1377(2) 0.78237(19) 0.0232(8) Uani 1 1 d . . . . .
N13 N 1.0472(3) 0.3493(2) 0.66148(19) 0.0209(7) Uani 1 1 d . . . . .
N14 N 0.5971(3) -0.1261(2) 0.7152(2) 0.0234(8) Uani 1 1 d . . . . .
N15 N 0.6325(3) 0.2499(2) 0.6710(2) 0.0265(8) Uani 1 1 d . . . . .
N16 N 0.9026(3) 0.0543(2) 0.76445(19) 0.0228(8) Uani 1 1 d . . . . .
C1 C 1.3514(4) 0.6693(3) 0.9752(3) 0.0399(12) Uani 1 1 d . . . . .
H1A H 1.3304 0.6723 1.0195 0.060 Uiso 1 1 calc R U . . .
H1B H 1.3856 0.7278 0.9697 0.060 Uiso 1 1 calc R U . . .
H1C H 1.4073 0.6445 0.9808 0.060 Uiso 1 1 calc R U . . .
C2 C 1.2470(4) 0.6137(3) 0.9080(3) 0.0271(10) Uani 1 1 d . . . . .
C3 C 1.1908(4) 0.6356(3) 0.8483(3) 0.0306(10) Uani 1 1 d . . . . .
H3 H 1.2116 0.6919 0.8412 0.037 Uiso 1 1 calc R U . . .
C4 C 1.0974(4) 0.5588(3) 0.8005(2) 0.0256(10) Uani 1 1 d . . . . .
C5 C 1.0049(4) 0.5439(3) 0.7279(3) 0.0320(11) Uani 1 1 d . . . . .
H5A H 1.0052 0.5020 0.6881 0.048 Uiso 1 1 calc R U . . .
H5B H 1.0196 0.5989 0.7152 0.048 Uiso 1 1 calc R U . . .
H5C H 0.9296 0.5210 0.7329 0.048 Uiso 1 1 calc R U . . .
C6 C 1.4097(4) 0.4347(4) 1.0407(3) 0.0404(13) Uani 1 1 d . . . . .
H6A H 1.4513 0.4975 1.0498 0.061 Uiso 1 1 calc R U . . .
H6B H 1.4650 0.4105 1.0572 0.061 Uiso 1 1 calc R U . . .
H6C H 1.3580 0.4233 1.0687 0.061 Uiso 1 1 calc R U . . .
C7 C 1.3406(4) 0.3932(3) 0.9590(2) 0.0264(10) Uani 1 1 d . . . . .
C8 C 1.3501(4) 0.3326(3) 0.9092(2) 0.0264(10) Uani 1 1 d . . . . .
H8 H 1.4071 0.3112 0.9190 0.032 Uiso 1 1 calc R U . . .
C9 C 1.2590(4) 0.3092(3) 0.8417(2) 0.0238(9) Uani 1 1 d . . . . .
C10 C 1.2278(4) 0.2449(3) 0.7712(2) 0.0298(10) Uani 1 1 d . . . . .
H10A H 1.1994 0.1864 0.7776 0.045 Uiso 1 1 calc R U . . .
H10B H 1.2958 0.2566 0.7576 0.045 Uiso 1 1 calc R U . . .
H10C H 1.1674 0.2490 0.7314 0.045 Uiso 1 1 calc R U . . .
C11 C 1.1360(4) 0.4891(3) 1.0918(2) 0.0288(10) Uani 1 1 d . . . . .
H11A H 1.1948 0.4708 1.1159 0.043 Uiso 1 1 calc R U . . .
H11B H 1.0907 0.4917 1.1230 0.043 Uiso 1 1 calc R U . . .
H11C H 1.1735 0.5467 1.0853 0.043 Uiso 1 1 calc R U . . .
C12 C 1.0590(3) 0.4263(3) 1.0180(2) 0.0193(9) Uani 1 1 d . . . . .
C13 C 0.9462(4) 0.3648(3) 0.9956(2) 0.0242(9) Uani 1 1 d . . . . .
H13 H 0.9007 0.3534 1.0258 0.029 Uiso 1 1 calc R U . . .
C14 C 0.9123(4) 0.3231(3) 0.9209(2) 0.0237(9) Uani 1 1 d . . . . .
C15 C 0.7976(4) 0.2522(3) 0.8698(3) 0.0369(12) Uani 1 1 d . . . . .
H15A H 0.7459 0.2777 0.8487 0.055 Uiso 1 1 calc R U . . .
H15B H 0.7644 0.2141 0.8979 0.055 Uiso 1 1 calc R U . . .
H15C H 0.8075 0.2185 0.8292 0.055 Uiso 1 1 calc R U . . .
C16 C 0.7760(5) -0.4221(3) 0.5803(3) 0.0387(12) Uani 1 1 d . . . . .
H16A H 0.8413 -0.3957 0.5648 0.058 Uiso 1 1 calc R U . . .
H16B H 0.7225 -0.4792 0.5449 0.058 Uiso 1 1 calc R U . . .
H16C H 0.8043 -0.4287 0.6304 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7147(4) -0.3649(3) 0.5814(3) 0.0288(10) Uani 1 1 d . . . . .
C18 C 0.6075(4) -0.3777(3) 0.5354(3) 0.0299(10) Uani 1 1 d . . . . .
H18 H 0.5536 -0.4273 0.4947 0.036 Uiso 1 1 calc R U . . .
C19 C 0.5933(4) -0.3046(3) 0.5598(2) 0.0277(10) Uani 1 1 d . . . . .
C20 C 0.4901(4) -0.2873(3) 0.5313(3) 0.0345(11) Uani 1 1 d . . . . .
H20A H 0.5005 -0.2347 0.5653 0.052 Uiso 1 1 calc R U . . .
H20B H 0.4212 -0.3367 0.5285 0.052 Uiso 1 1 calc R U . . .
H20C H 0.4810 -0.2792 0.4814 0.052 Uiso 1 1 calc R U . . .
C21 C 1.1356(4) -0.1879(4) 0.7026(3) 0.0393(12) Uani 1 1 d . . . . .
H21A H 1.1483 -0.1852 0.7552 0.059 Uiso 1 1 calc R U . . .
H21B H 1.2102 -0.1632 0.6967 0.059 Uiso 1 1 calc R U . . .
H21C H 1.0918 -0.2486 0.6720 0.059 Uiso 1 1 calc R U . . .
C22 C 1.0698(4) -0.1375(3) 0.6779(2) 0.0281(10) Uani 1 1 d . . . . .
C23 C 1.1040(4) -0.0618(3) 0.6553(3) 0.0314(11) Uani 1 1 d . . . . .
H23 H 1.1758 -0.0307 0.6509 0.038 Uiso 1 1 calc R U . . .
C24 C 1.0091(4) -0.0418(3) 0.6403(2) 0.0262(10) Uani 1 1 d . . . . .
C25 C 0.9977(4) 0.0341(3) 0.6160(3) 0.0373(12) Uani 1 1 d . . . . .
H25A H 0.9192 0.0153 0.5805 0.056 Uiso 1 1 calc R U . . .
H25B H 1.0530 0.0572 0.5920 0.056 Uiso 1 1 calc R U . . .
H25C H 1.0135 0.0795 0.6598 0.056 Uiso 1 1 calc R U . . .
C26 C 0.9455(6) -0.2963(4) 0.8387(3) 0.0520(15) Uani 1 1 d . . . . .
H26A H 0.8827 -0.3510 0.8039 0.078 Uiso 1 1 calc R U . . .
H26B H 0.9631 -0.3014 0.8898 0.078 Uiso 1 1 calc R U . . .
H26C H 1.0142 -0.2836 0.8257 0.078 Uiso 1 1 calc R U . . .
C27 C 0.9100(4) -0.2252(3) 0.8335(3) 0.0340(11) Uani 1 1 d . . . . .
C28 C 0.9027(4) -0.1704(3) 0.8893(3) 0.0366(12) Uani 1 1 d . . . . .
H28 H 0.9223 -0.1693 0.9405 0.044 Uiso 1 1 calc R U . . .
C29 C 0.8606(4) -0.1170(3) 0.8555(2) 0.0267(10) Uani 1 1 d . . . . .
C30 C 0.8402(4) -0.0451(3) 0.8917(3) 0.0339(11) Uani 1 1 d . . . . .
H30A H 0.9124 0.0083 0.9129 0.051 Uiso 1 1 calc R U . . .
H30B H 0.8127 -0.0603 0.9317 0.051 Uiso 1 1 calc R U . . .
H30C H 0.7821 -0.0360 0.8545 0.051 Uiso 1 1 calc R U . . .
C31 C 1.2898(4) 0.4881(3) 0.7476(3) 0.0348(11) Uani 1 1 d . . . . .
H31A H 1.2621 0.5250 0.7721 0.052 Uiso 1 1 calc R U . . .
H31B H 1.3589 0.5246 0.7396 0.052 Uiso 1 1 calc R U . . .
H31C H 1.3088 0.4524 0.7793 0.052 Uiso 1 1 calc R U . . .
C32 C 1.1557(5) 0.4908(3) 0.5970(3) 0.0414(12) Uani 1 1 d . . . . .
H32A H 1.0930 0.4569 0.5487 0.062 Uiso 1 1 calc R U . . .
H32B H 1.2274 0.5211 0.5890 0.062 Uiso 1 1 calc R U . . .
H32C H 1.1368 0.5333 0.6230 0.062 Uiso 1 1 calc R U . . .
C33 C 1.2467(5) 0.3557(4) 0.6142(3) 0.0434(13) Uani 1 1 d . . . . .
H33A H 1.2883 0.3361 0.6526 0.065 Uiso 1 1 calc R U . . .
H33B H 1.3010 0.3945 0.5960 0.065 Uiso 1 1 calc R U . . .
H33C H 1.1879 0.3053 0.5724 0.065 Uiso 1 1 calc R U . . .
C34 C 0.8357(4) 0.3462(3) 0.5499(3) 0.0368(12) Uani 1 1 d . . . . .
H34A H 0.8223 0.3714 0.5930 0.055 Uiso 1 1 calc R U . . .
H34B H 0.7618 0.3039 0.5115 0.055 Uiso 1 1 calc R U . . .
H34C H 0.8734 0.3924 0.5294 0.055 Uiso 1 1 calc R U . . .
C35 C 0.9670(5) 0.2598(4) 0.4961(3) 0.0478(14) Uani 1 1 d . . . . .
H35A H 1.0120 0.3125 0.4852 0.072 Uiso 1 1 calc R U . . .
H35B H 0.8956 0.2243 0.4527 0.072 Uiso 1 1 calc R U . . .
H35C H 1.0122 0.2266 0.5068 0.072 Uiso 1 1 calc R U . . .
C36 C 0.8396(4) 0.1783(3) 0.5853(2) 0.0266(10) Uani 1 1 d . . . . .
H36A H 0.8194 0.1367 0.5371 0.032 Uiso 1 1 calc R U . . .
H36B H 0.8910 0.1647 0.6243 0.032 Uiso 1 1 calc R U . . .
C37 C 0.7278(4) 0.2507(3) 0.6729(2) 0.0226(9) Uani 1 1 d . . . . .
C38 C 0.5667(4) 0.3154(4) 0.7580(3) 0.0358(11) Uani 1 1 d . . . . .
H38 H 0.5418 0.2634 0.7723 0.043 Uiso 1 1 calc R U . . .
C39 C 0.5454(4) 0.3842(4) 0.7866(3) 0.0427(13) Uani 1 1 d . . . . .
H39 H 0.5075 0.3786 0.8214 0.051 Uiso 1 1 calc R U . . .
C40 C 0.5769(4) 0.4579(4) 0.7662(3) 0.0420(13) Uani 1 1 d . . . . .
H40 H 0.5589 0.5030 0.7850 0.050 Uiso 1 1 calc R U . . .
C41 C 0.6356(4) 0.4676(3) 0.7179(3) 0.0416(13) Uani 1 1 d . . . . .
H41 H 0.6592 0.5201 0.7039 0.050 Uiso 1 1 calc R U . . .
C42 C 0.6606(4) 0.4015(3) 0.6894(3) 0.0347(11) Uani 1 1 d . . . . .
H42 H 0.7024 0.4093 0.6569 0.042 Uiso 1 1 calc R U . . .
C43 C 0.6246(4) 0.3234(3) 0.7084(2) 0.0289(10) Uani 1 1 d . . . . .
C44 C 0.8781(3) 0.1159(3) 0.7412(2) 0.0204(9) Uani 1 1 d . . . . .
C45 C 1.0119(4) 0.0822(3) 0.8246(2) 0.0244(9) Uani 1 1 d . . . . .
C46 C 1.0532(4) 0.1542(3) 0.8860(2) 0.0299(10) Uani 1 1 d . . . . .
H46 H 1.0106 0.1873 0.8881 0.036 Uiso 1 1 calc R U . . .
C47 C 1.1565(5) 0.1770(3) 0.9436(3) 0.0405(13) Uani 1 1 d . . . . .
H47 H 1.1837 0.2255 0.9855 0.049 Uiso 1 1 calc R U . . .
C48 C 1.2205(4) 0.1307(4) 0.9414(3) 0.0431(13) Uani 1 1 d . . . . .
H48 H 1.2926 0.1483 0.9804 0.052 Uiso 1 1 calc R U . . .
C49 C 1.1787(4) 0.0588(3) 0.8822(3) 0.0380(12) Uani 1 1 d . . . . .
H49 H 1.2212 0.0254 0.8809 0.046 Uiso 1 1 calc R U . . .
C50 C 1.0744(4) 0.0343(3) 0.8239(2) 0.0293(10) Uani 1 1 d . . . . .
H50 H 1.0462 -0.0158 0.7833 0.035 Uiso 1 1 calc R U . . .
C51 C 0.6358(4) 0.0567(3) 0.7288(3) 0.0267(10) Uani 1 1 d . . . . .
H51A H 0.5940 0.0929 0.7176 0.032 Uiso 1 1 calc R U . . .
H51B H 0.6852 0.0793 0.7825 0.032 Uiso 1 1 calc R U . . .
C52 C 0.4149(4) -0.0901(3) 0.6134(3) 0.0371(12) Uani 1 1 d . . . . .
H52A H 0.4517 -0.0782 0.5767 0.056 Uiso 1 1 calc R U . . .
H52B H 0.3703 -0.0563 0.6148 0.056 Uiso 1 1 calc R U . . .
H52C H 0.3634 -0.1521 0.5991 0.056 Uiso 1 1 calc R U . . .
C53 C 0.4641(5) -0.0448(3) 0.7810(3) 0.0443(13) Uani 1 1 d . . . . .
H53A H 0.4058 -0.1014 0.7777 0.066 Uiso 1 1 calc R U . . .
H53B H 0.4280 -0.0054 0.7720 0.066 Uiso 1 1 calc R U . . .
H53C H 0.5247 -0.0206 0.8310 0.066 Uiso 1 1 calc R U . . .
C54 C 0.3699(4) -0.2727(3) 0.6920(3) 0.0419(13) Uani 1 1 d . . . . .
H54A H 0.3386 -0.2296 0.6927 0.063 Uiso 1 1 calc R U . . .
H54B H 0.3345 -0.3154 0.7161 0.063 Uiso 1 1 calc R U . . .
H54C H 0.3528 -0.3021 0.6401 0.063 Uiso 1 1 calc R U . . .
C55 C 0.5541(5) -0.1910(4) 0.8465(3) 0.0483(14) Uani 1 1 d . . . . .
H55A H 0.6259 -0.1928 0.8751 0.072 Uiso 1 1 calc R U . . .
H55B H 0.4892 -0.2341 0.8541 0.072 Uiso 1 1 calc R U . . .
H55C H 0.5589 -0.1330 0.8634 0.072 Uiso 1 1 calc R U . . .
C56 C 0.5779(4) -0.3064(3) 0.7340(3) 0.0421(13) Uani 1 1 d . . . . .
H56A H 0.5582 -0.3325 0.6809 0.063 Uiso 1 1 calc R U . . .
H56B H 0.5382 -0.3507 0.7554 0.063 Uiso 1 1 calc R U . . .
H56C H 0.6614 -0.2829 0.7604 0.063 Uiso 1 1 calc R U . . .
C57 C 0.6294(4) -0.0832(3) 0.4928(2) 0.0311(11) Uani 1 1 d . . . . .
H57A H 0.6481 -0.0215 0.5139 0.037 Uiso 1 1 calc R U . . .
H57B H 0.5486 -0.1193 0.4862 0.037 Uiso 1 1 calc R U . . .
C58 C 0.6453(5) -0.0958(3) 0.4203(3) 0.0380(12) Uani 1 1 d . . . . .
H58A H 0.7086 -0.0436 0.4194 0.046 Uiso 1 1 calc R U . . .
H58B H 0.5736 -0.1094 0.3781 0.046 Uiso 1 1 calc R U . . .
C59 C 0.6756(5) -0.1721(4) 0.4169(3) 0.0427(13) Uani 1 1 d . . . . .
H59A H 0.6055 -0.2277 0.4001 0.051 Uiso 1 1 calc R U . . .
H59B H 0.7177 -0.1735 0.3827 0.051 Uiso 1 1 calc R U . . .
C60 C 0.7502(4) -0.1555(3) 0.4957(2) 0.0321(11) Uani 1 1 d . . . . .
H60A H 0.7433 -0.2107 0.5073 0.039 Uiso 1 1 calc R U . . .
H60B H 0.8320 -0.1192 0.5045 0.039 Uiso 1 1 calc R U . . .
C61 C 0.7691(10) 0.1232(8) 0.0331(11) 0.204(9) Uani 1 1 d . . . . .
H61A H 0.8018 0.1209 0.0843 0.306 Uiso 1 1 calc R U . . .
H61B H 0.8111 0.1812 0.0290 0.306 Uiso 1 1 calc R U . . .
H61C H 0.7760 0.0800 -0.0017 0.306 Uiso 1 1 calc R U . . .
C62 C 0.6426(11) 0.1035(6) 0.0140(8) 0.141(5) Uani 1 1 d . . . . .
H62A H 0.6134 0.1126 -0.0356 0.170 Uiso 1 1 calc R U . . .
H62B H 0.6371 0.1460 0.0511 0.170 Uiso 1 1 calc R U . . .
C63 C 0.5635(8) 0.0118(6) 0.0119(5) 0.103(3) Uani 1 1 d . . . . .
H63A H 0.5739 -0.0305 -0.0223 0.124 Uiso 1 1 calc R U . . .
H63B H 0.5899 0.0044 0.0625 0.124 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 O2 2.173(3) . ?
Y1 O1 2.224(3) . ?
Y1 N13 2.297(3) . ?
Y1 N2 2.421(3) . ?
Y1 N4 2.449(3) . ?
Y1 N6 2.513(3) . ?
Y2 N14 2.313(4) . ?
Y2 N12 2.396(3) . ?
Y2 N8 2.410(3) . ?
Y2 N10 2.491(3) . ?
Y2 O3 2.495(3) . ?
Y2 N16 2.555(3) . ?
Y2 P2 2.9419(11) . ?
B1 N5 1.534(6) . ?
B1 N1 1.543(6) . ?
B1 N3 1.559(6) . ?
B2 N11 1.540(6) . ?
B2 N7 1.544(6) . ?
B2 N9 1.552(6) . ?
P1 C36 1.838(5) . ?
P1 C37 1.874(4) . ?
P1 P2 2.1935(16) . ?
P2 C51 1.850(5) . ?
P2 C44 1.863(4) . ?
Si1 N13 1.724(4) . ?
Si1 C31 1.870(5) . ?
Si1 C32 1.882(5) . ?
Si1 C33 1.892(5) . ?
Si2 N13 1.713(3) . ?
Si2 C34 1.873(5) . ?
Si2 C35 1.893(5) . ?
Si2 C36 1.912(5) . ?
Si3 N14 1.724(3) . ?
Si3 C51 1.876(4) . ?
Si3 C53 1.883(5) . ?
Si3 C52 1.884(5) . ?
Si4 N14 1.747(4) . ?
Si4 C56 1.879(5) . ?
Si4 C55 1.881(5) . ?
Si4 C54 1.894(5) . ?
O1 C44 1.272(5) . ?
O2 C37 1.315(5) . ?
O3 C57 1.459(5) . ?
O3 C60 1.483(5) . ?
N1 C2 1.358(6) . ?
N1 N2 1.387(5) . ?
N2 C4 1.342(5) . ?
N3 C7 1.346(5) . ?
N3 N4 1.373(5) . ?
N4 C9 1.338(5) . ?
N5 C12 1.359(5) . ?
N5 N6 1.392(5) . ?
N6 C14 1.330(6) . ?
N7 C17 1.358(5) . ?
N7 N8 1.383(5) . ?
N8 C19 1.342(5) . ?
N9 C22 1.340(5) . ?
N9 N10 1.376(5) . ?
N10 C24 1.330(6) . ?
N11 C27 1.341(6) . ?
N11 N12 1.394(5) . ?
N12 C29 1.343(6) . ?
N15 C37 1.264(5) . ?
N15 C43 1.422(6) . ?
N16 C44 1.325(5) . ?
N16 C45 1.445(5) . ?
C1 C2 1.480(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.378(6) . ?
C3 C4 1.395(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.504(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.495(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.385(6) . ?
C8 C9 1.396(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.473(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.475(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.384(6) . ?
C13 C14 1.382(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.497(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.501(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.376(6) . ?
C18 C19 1.381(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.493(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.489(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.397(7) . ?
C23 C24 1.403(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.501(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.476(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.383(7) . ?
C28 C29 1.396(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.489(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C38 C43 1.391(7) . ?
C38 C39 1.395(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.342(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.379(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.397(7) . ?
C42 H42 0.9500 . ?
C45 C50 1.379(6) . ?
C45 C46 1.400(6) . ?
C46 C47 1.384(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.376(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.372(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.394(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.481(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.513(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.489(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.521(15) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.535(13) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C63 1.506(18) 2_655 ?
C63 H63A 0.9900 . ?
C63 H63B 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
O2 Y1 O1 86.25(11) . . ?
O2 Y1 N13 90.62(12) . . ?
O1 Y1 N13 104.37(11) . . ?
O2 Y1 N2 101.02(11) . . ?
O1 Y1 N2 157.96(11) . . ?
N13 Y1 N2 96.40(12) . . ?
O2 Y1 N4 170.11(12) . . ?
O1 Y1 N4 88.26(11) . . ?
N13 Y1 N4 98.71(12) . . ?
N2 Y1 N4 81.29(11) . . ?
O2 Y1 N6 94.16(11) . . ?
O1 Y1 N6 85.73(11) . . ?
N13 Y1 N6 169.11(12) . . ?
N2 Y1 N6 73.09(11) . . ?
N4 Y1 N6 77.22(11) . . ?
N14 Y2 N12 88.31(12) . . ?
N14 Y2 N8 91.60(12) . . ?
N12 Y2 N8 80.62(12) . . ?
N14 Y2 N10 163.08(12) . . ?
N12 Y2 N10 77.79(12) . . ?
N8 Y2 N10 76.79(12) . . ?
N14 Y2 O3 114.69(11) . . ?
N12 Y2 O3 145.76(10) . . ?
N8 Y2 O3 74.05(11) . . ?
N10 Y2 O3 74.32(10) . . ?
N14 Y2 N16 104.82(12) . . ?
N12 Y2 N16 80.69(11) . . ?
N8 Y2 N16 154.64(11) . . ?
N10 Y2 N16 82.61(11) . . ?
O3 Y2 N16 114.46(11) . . ?
N14 Y2 P2 81.66(9) . . ?
N12 Y2 P2 130.62(9) . . ?
N8 Y2 P2 147.38(8) . . ?
N10 Y2 P2 114.71(8) . . ?
O3 Y2 P2 79.89(7) . . ?
N16 Y2 P2 56.14(8) . . ?
N5 B1 N1 109.0(3) . . ?
N5 B1 N3 109.3(4) . . ?
N1 B1 N3 111.0(4) . . ?
N11 B2 N7 111.0(4) . . ?
N11 B2 N9 108.4(3) . . ?
N7 B2 N9 110.0(3) . . ?
C36 P1 C37 107.2(2) . . ?
C36 P1 P2 97.11(15) . . ?
C37 P1 P2 103.59(14) . . ?
C51 P2 C44 105.2(2) . . ?
C51 P2 P1 108.64(15) . . ?
C44 P2 P1 108.96(14) . . ?
C51 P2 Y2 98.04(14) . . ?
C44 P2 Y2 82.45(13) . . ?
P1 P2 Y2 146.30(6) . . ?
N13 Si1 C31 114.3(2) . . ?
N13 Si1 C32 112.2(2) . . ?
C31 Si1 C32 105.5(2) . . ?
N13 Si1 C33 114.2(2) . . ?
C31 Si1 C33 103.5(2) . . ?
C32 Si1 C33 106.4(2) . . ?
N13 Si2 C34 114.6(2) . . ?
N13 Si2 C35 114.7(2) . . ?
C34 Si2 C35 105.1(3) . . ?
N13 Si2 C36 111.43(19) . . ?
C34 Si2 C36 109.5(2) . . ?
C35 Si2 C36 100.3(2) . . ?
N14 Si3 C51 110.68(18) . . ?
N14 Si3 C53 116.5(2) . . ?
C51 Si3 C53 100.0(2) . . ?
N14 Si3 C52 112.5(2) . . ?
C51 Si3 C52 108.0(2) . . ?
C53 Si3 C52 108.2(3) . . ?
N14 Si4 C56 118.2(2) . . ?
N14 Si4 C55 114.3(2) . . ?
C56 Si4 C55 101.2(3) . . ?
N14 Si4 C54 111.8(2) . . ?
C56 Si4 C54 104.0(2) . . ?
C55 Si4 C54 106.0(3) . . ?
C44 O1 Y1 162.7(3) . . ?
C37 O2 Y1 144.4(3) . . ?
C57 O3 C60 107.7(3) . . ?
C57 O3 Y2 128.9(2) . . ?
C60 O3 Y2 123.1(2) . . ?
C2 N1 N2 109.4(3) . . ?
C2 N1 B1 128.9(4) . . ?
N2 N1 B1 121.3(3) . . ?
C4 N2 N1 106.5(3) . . ?
C4 N2 Y1 130.9(3) . . ?
N1 N2 Y1 118.9(2) . . ?
C7 N3 N4 109.8(3) . . ?
C7 N3 B1 128.5(3) . . ?
N4 N3 B1 121.6(3) . . ?
C9 N4 N3 107.1(3) . . ?
C9 N4 Y1 130.9(3) . . ?
N3 N4 Y1 120.5(2) . . ?
C12 N5 N6 109.9(3) . . ?
C12 N5 B1 129.0(3) . . ?
N6 N5 B1 121.1(3) . . ?
C14 N6 N5 105.9(3) . . ?
C14 N6 Y1 133.8(3) . . ?
N5 N6 Y1 119.4(2) . . ?
C17 N7 N8 109.4(3) . . ?
C17 N7 B2 128.8(4) . . ?
N8 N7 B2 121.8(3) . . ?
C19 N8 N7 106.4(3) . . ?
C19 N8 Y2 132.2(3) . . ?
N7 N8 Y2 120.1(2) . . ?
C22 N9 N10 110.5(4) . . ?
C22 N9 B2 128.4(4) . . ?
N10 N9 B2 121.1(3) . . ?
C24 N10 N9 106.4(3) . . ?
C24 N10 Y2 132.4(3) . . ?
N9 N10 Y2 118.2(3) . . ?
C27 N11 N12 109.7(4) . . ?
C27 N11 B2 127.6(4) . . ?
N12 N11 B2 122.0(3) . . ?
C29 N12 N11 106.4(3) . . ?
C29 N12 Y2 133.8(3) . . ?
N11 N12 Y2 119.4(2) . . ?
Si2 N13 Si1 118.1(2) . . ?
Si2 N13 Y1 115.01(17) . . ?
Si1 N13 Y1 126.70(18) . . ?
Si3 N14 Si4 114.4(2) . . ?
Si3 N14 Y2 118.84(18) . . ?
Si4 N14 Y2 126.62(18) . . ?
C37 N15 C43 122.3(4) . . ?
C44 N16 C45 116.9(3) . . ?
C44 N16 Y2 110.7(2) . . ?
C45 N16 Y2 131.7(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 107.8(4) . . ?
N1 C2 C1 122.5(4) . . ?
C3 C2 C1 129.7(4) . . ?
C2 C3 C4 106.3(4) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 H3 126.8 . . ?
N2 C4 C3 109.9(4) . . ?
N2 C4 C5 120.2(4) . . ?
C3 C4 C5 129.8(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 107.5(4) . . ?
N3 C7 C6 123.4(4) . . ?
C8 C7 C6 129.0(4) . . ?
C7 C8 C9 106.1(4) . . ?
C7 C8 H8 126.9 . . ?
C9 C8 H8 126.9 . . ?
N4 C9 C8 109.3(4) . . ?
N4 C9 C10 122.5(4) . . ?
C8 C9 C10 128.1(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 106.7(4) . . ?
N5 C12 C11 124.0(4) . . ?
C13 C12 C11 129.3(4) . . ?
C14 C13 C12 106.8(4) . . ?
C14 C13 H13 126.6 . . ?
C12 C13 H13 126.6 . . ?
N6 C14 C13 110.7(4) . . ?
N6 C14 C15 121.0(4) . . ?
C13 C14 C15 128.3(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 C18 107.4(4) . . ?
N7 C17 C16 122.5(4) . . ?
C18 C17 C16 130.1(4) . . ?
C17 C18 C19 106.8(4) . . ?
C17 C18 H18 126.6 . . ?
C19 C18 H18 126.6 . . ?
N8 C19 C18 109.9(4) . . ?
N8 C19 C20 121.6(4) . . ?
C18 C19 C20 128.4(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N9 C22 C23 107.6(4) . . ?
N9 C22 C21 122.9(4) . . ?
C23 C22 C21 129.5(4) . . ?
C22 C23 C24 105.0(4) . . ?
C22 C23 H23 127.5 . . ?
C24 C23 H23 127.5 . . ?
N10 C24 C23 110.5(4) . . ?
N10 C24 C25 120.9(4) . . ?
C23 C24 C25 128.6(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N11 C27 C28 107.9(4) . . ?
N11 C27 C26 123.5(4) . . ?
C28 C27 C26 128.5(4) . . ?
C27 C28 C29 106.4(4) . . ?
C27 C28 H28 126.8 . . ?
C29 C28 H28 126.8 . . ?
N12 C29 C28 109.5(4) . . ?
N12 C29 C30 122.6(4) . . ?
C28 C29 C30 127.8(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P1 C36 Si2 122.6(2) . . ?
P1 C36 H36A 106.7 . . ?
Si2 C36 H36A 106.7 . . ?
P1 C36 H36B 106.7 . . ?
Si2 C36 H36B 106.7 . . ?
H36A C36 H36B 106.6 . . ?
N15 C37 O2 128.4(4) . . ?
N15 C37 P1 111.1(3) . . ?
O2 C37 P1 120.3(3) . . ?
C43 C38 C39 119.7(5) . . ?
C43 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C40 C39 C38 121.8(5) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C39 C40 C41 119.4(5) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C42 120.6(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C43 120.2(5) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C38 C43 C42 118.2(4) . . ?
C38 C43 N15 120.0(4) . . ?
C42 C43 N15 121.2(4) . . ?
O1 C44 N16 128.1(4) . . ?
O1 C44 P2 123.2(3) . . ?
N16 C44 P2 108.7(3) . . ?
C50 C45 C46 118.8(4) . . ?
C50 C45 N16 119.6(4) . . ?
C46 C45 N16 121.5(4) . . ?
C47 C46 C45 119.7(5) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C48 C47 C46 121.3(5) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C49 C48 C47 119.2(4) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C48 C49 C50 120.5(5) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C45 C50 C49 120.6(4) . . ?
C45 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
P2 C51 Si3 111.3(2) . . ?
P2 C51 H51A 109.4 . . ?
Si3 C51 H51A 109.4 . . ?
P2 C51 H51B 109.4 . . ?
Si3 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
Si3 C52 H52A 109.5 . . ?
Si3 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si3 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si3 C53 H53A 109.5 . . ?
Si3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si4 C54 H54A 109.5 . . ?
Si4 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si4 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si4 C55 H55A 109.5 . . ?
Si4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si4 C56 H56A 109.5 . . ?
Si4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O3 C57 C58 106.5(4) . . ?
O3 C57 H57A 110.4 . . ?
C58 C57 H57A 110.4 . . ?
O3 C57 H57B 110.4 . . ?
C58 C57 H57B 110.4 . . ?
H57A C57 H57B 108.6 . . ?
C57 C58 C59 102.8(4) . . ?
C57 C58 H58A 111.2 . . ?
C59 C58 H58A 111.2 . . ?
C57 C58 H58B 111.2 . . ?
C59 C58 H58B 111.2 . . ?
H58A C58 H58B 109.1 . . ?
C60 C59 C58 103.1(4) . . ?
C60 C59 H59A 111.1 . . ?
C58 C59 H59A 111.1 . . ?
C60 C59 H59B 111.1 . . ?
C58 C59 H59B 111.1 . . ?
H59A C59 H59B 109.1 . . ?
O3 C60 C59 105.3(4) . . ?
O3 C60 H60A 110.7 . . ?
C59 C60 H60A 110.7 . . ?
O3 C60 H60B 110.7 . . ?
C59 C60 H60B 110.7 . . ?
H60A C60 H60B 108.8 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C61 C62 C63 115.7(8) . . ?
C61 C62 H62A 108.4 . . ?
C63 C62 H62A 108.4 . . ?
C61 C62 H62B 108.4 . . ?
C63 C62 H62B 108.4 . . ?
H62A C62 H62B 107.4 . . ?
C63 C63 C62 117.0(10) 2_655 . ?
C63 C63 H63A 108.1 2_655 . ?
C62 C63 H63A 108.1 . . ?
C63 C63 H63B 108.1 2_655 . ?
C62 C63 H63B 108.1 . . ?
H63A C63 H63B 107.3 . . ?

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
N5 B1 N1 C2 126.8(4) . . . . ?
N3 B1 N1 C2 -112.7(4) . . . . ?
N5 B1 N1 N2 -45.4(5) . . . . ?
N3 B1 N1 N2 75.1(5) . . . . ?
C2 N1 N2 C4 -1.3(4) . . . . ?
B1 N1 N2 C4 172.3(4) . . . . ?
C2 N1 N2 Y1 159.3(3) . . . . ?
B1 N1 N2 Y1 -27.1(5) . . . . ?
N5 B1 N3 C7 -108.9(5) . . . . ?
N1 B1 N3 C7 130.8(4) . . . . ?
N5 B1 N3 N4 71.2(5) . . . . ?
N1 B1 N3 N4 -49.1(5) . . . . ?
C7 N3 N4 C9 -0.4(5) . . . . ?
B1 N3 N4 C9 179.5(4) . . . . ?
C7 N3 N4 Y1 167.0(3) . . . . ?
B1 N3 N4 Y1 -13.1(5) . . . . ?
N1 B1 N5 C12 -114.9(4) . . . . ?
N3 B1 N5 C12 123.6(4) . . . . ?
N1 B1 N5 N6 66.2(5) . . . . ?
N3 B1 N5 N6 -55.3(5) . . . . ?
C12 N5 N6 C14 0.3(4) . . . . ?
B1 N5 N6 C14 179.4(4) . . . . ?
C12 N5 N6 Y1 171.3(2) . . . . ?
B1 N5 N6 Y1 -9.6(5) . . . . ?
N11 B2 N7 C17 -129.4(4) . . . . ?
N9 B2 N7 C17 110.7(5) . . . . ?
N11 B2 N7 N8 51.5(5) . . . . ?
N9 B2 N7 N8 -68.5(5) . . . . ?
C17 N7 N8 C19 0.1(5) . . . . ?
B2 N7 N8 C19 179.4(4) . . . . ?
C17 N7 N8 Y2 -168.3(3) . . . . ?
B2 N7 N8 Y2 11.0(5) . . . . ?
N11 B2 N9 C22 107.1(5) . . . . ?
N7 B2 N9 C22 -131.4(4) . . . . ?
N11 B2 N9 N10 -72.3(4) . . . . ?
N7 B2 N9 N10 49.2(5) . . . . ?
C22 N9 N10 C24 1.1(4) . . . . ?
B2 N9 N10 C24 -179.5(4) . . . . ?
C22 N9 N10 Y2 -162.0(3) . . . . ?
B2 N9 N10 Y2 17.5(4) . . . . ?
N7 B2 N11 C27 121.3(5) . . . . ?
N9 B2 N11 C27 -117.8(5) . . . . ?
N7 B2 N11 N12 -68.9(5) . . . . ?
N9 B2 N11 N12 52.0(5) . . . . ?
C27 N11 N12 C29 0.3(5) . . . . ?
B2 N11 N12 C29 -171.1(4) . . . . ?
C27 N11 N12 Y2 -172.4(3) . . . . ?
B2 N11 N12 Y2 16.2(5) . . . . ?
C34 Si2 N13 Si1 -91.9(3) . . . . ?
C35 Si2 N13 Si1 29.9(3) . . . . ?
C36 Si2 N13 Si1 143.0(2) . . . . ?
C34 Si2 N13 Y1 83.4(2) . . . . ?
C35 Si2 N13 Y1 -154.8(2) . . . . ?
C36 Si2 N13 Y1 -41.6(2) . . . . ?
C31 Si1 N13 Si2 171.7(2) . . . . ?
C32 Si1 N13 Si2 51.7(3) . . . . ?
C33 Si1 N13 Si2 -69.5(3) . . . . ?
C31 Si1 N13 Y1 -3.0(3) . . . . ?
C32 Si1 N13 Y1 -123.0(2) . . . . ?
C33 Si1 N13 Y1 115.8(3) . . . . ?
C51 Si3 N14 Si4 149.4(2) . . . . ?
C53 Si3 N14 Si4 36.2(3) . . . . ?
C52 Si3 N14 Si4 -89.6(3) . . . . ?
C51 Si3 N14 Y2 -34.7(3) . . . . ?
C53 Si3 N14 Y2 -147.9(2) . . . . ?
C52 Si3 N14 Y2 86.3(3) . . . . ?
C56 Si4 N14 Si3 167.2(2) . . . . ?
C55 Si4 N14 Si3 -73.9(3) . . . . ?
C54 Si4 N14 Si3 46.6(3) . . . . ?
C56 Si4 N14 Y2 -8.4(3) . . . . ?
C55 Si4 N14 Y2 110.6(3) . . . . ?
C54 Si4 N14 Y2 -129.0(2) . . . . ?
N2 N1 C2 C3 1.3(5) . . . . ?
B1 N1 C2 C3 -171.7(4) . . . . ?
N2 N1 C2 C1 -179.3(4) . . . . ?
B1 N1 C2 C1 7.7(7) . . . . ?
N1 C2 C3 C4 -0.7(5) . . . . ?
C1 C2 C3 C4 180.0(5) . . . . ?
N1 N2 C4 C3 0.9(5) . . . . ?
Y1 N2 C4 C3 -156.5(3) . . . . ?
N1 N2 C4 C5 -177.8(4) . . . . ?
Y1 N2 C4 C5 24.8(6) . . . . ?
C2 C3 C4 N2 -0.1(5) . . . . ?
C2 C3 C4 C5 178.4(4) . . . . ?
N4 N3 C7 C8 1.9(5) . . . . ?
B1 N3 C7 C8 -178.0(4) . . . . ?
N4 N3 C7 C6 -175.5(4) . . . . ?
B1 N3 C7 C6 4.5(7) . . . . ?
N3 C7 C8 C9 -2.5(5) . . . . ?
C6 C7 C8 C9 174.7(5) . . . . ?
N3 N4 C9 C8 -1.2(5) . . . . ?
Y1 N4 C9 C8 -166.8(3) . . . . ?
N3 N4 C9 C10 179.1(4) . . . . ?
Y1 N4 C9 C10 13.5(6) . . . . ?
C7 C8 C9 N4 2.3(5) . . . . ?
C7 C8 C9 C10 -178.0(4) . . . . ?
N6 N5 C12 C13 -0.1(4) . . . . ?
B1 N5 C12 C13 -179.1(4) . . . . ?
N6 N5 C12 C11 -179.5(4) . . . . ?
B1 N5 C12 C11 1.5(6) . . . . ?
N5 C12 C13 C14 -0.1(4) . . . . ?
C11 C12 C13 C14 179.2(4) . . . . ?
N5 N6 C14 C13 -0.4(4) . . . . ?
Y1 N6 C14 C13 -169.5(3) . . . . ?
N5 N6 C14 C15 179.0(4) . . . . ?
Y1 N6 C14 C15 9.9(6) . . . . ?
C12 C13 C14 N6 0.4(5) . . . . ?
C12 C13 C14 C15 -179.0(4) . . . . ?
N8 N7 C17 C18 0.4(5) . . . . ?
B2 N7 C17 C18 -178.9(4) . . . . ?
N8 N7 C17 C16 178.9(4) . . . . ?
B2 N7 C17 C16 -0.3(7) . . . . ?
N7 C17 C18 C19 -0.7(5) . . . . ?
C16 C17 C18 C19 -179.1(5) . . . . ?
N7 N8 C19 C18 -0.6(5) . . . . ?
Y2 N8 C19 C18 165.9(3) . . . . ?
N7 N8 C19 C20 177.4(4) . . . . ?
Y2 N8 C19 C20 -16.2(7) . . . . ?
C17 C18 C19 N8 0.8(6) . . . . ?
C17 C18 C19 C20 -176.9(5) . . . . ?
N10 N9 C22 C23 -1.0(5) . . . . ?
B2 N9 C22 C23 179.6(4) . . . . ?
N10 N9 C22 C21 178.1(4) . . . . ?
B2 N9 C22 C21 -1.3(7) . . . . ?
N9 C22 C23 C24 0.5(5) . . . . ?
C21 C22 C23 C24 -178.5(5) . . . . ?
N9 N10 C24 C23 -0.7(5) . . . . ?
Y2 N10 C24 C23 158.9(3) . . . . ?
N9 N10 C24 C25 -178.9(4) . . . . ?
Y2 N10 C24 C25 -19.3(6) . . . . ?
C22 C23 C24 N10 0.1(5) . . . . ?
C22 C23 C24 C25 178.1(5) . . . . ?
N12 N11 C27 C28 -0.5(5) . . . . ?
B2 N11 C27 C28 170.4(4) . . . . ?
N12 N11 C27 C26 177.7(5) . . . . ?
B2 N11 C27 C26 -11.5(8) . . . . ?
N11 C27 C28 C29 0.4(6) . . . . ?
C26 C27 C28 C29 -177.7(5) . . . . ?
N11 N12 C29 C28 -0.1(5) . . . . ?
Y2 N12 C29 C28 171.1(3) . . . . ?
N11 N12 C29 C30 178.0(4) . . . . ?
Y2 N12 C29 C30 -10.8(7) . . . . ?
C27 C28 C29 N12 -0.2(6) . . . . ?
C27 C28 C29 C30 -178.1(5) . . . . ?
C37 P1 C36 Si2 -36.8(3) . . . . ?
P2 P1 C36 Si2 -143.4(2) . . . . ?
C43 N15 C37 O2 6.0(7) . . . . ?
C43 N15 C37 P1 -169.1(3) . . . . ?
Y1 O2 C37 N15 148.4(4) . . . . ?
Y1 O2 C37 P1 -36.9(6) . . . . ?
C36 P1 C37 N15 159.0(3) . . . . ?
P2 P1 C37 N15 -99.0(3) . . . . ?
C36 P1 C37 O2 -16.5(4) . . . . ?
P2 P1 C37 O2 85.5(3) . . . . ?
C43 C38 C39 C40 1.6(7) . . . . ?
C38 C39 C40 C41 -2.4(8) . . . . ?
C39 C40 C41 C42 1.0(8) . . . . ?
C40 C41 C42 C43 1.2(7) . . . . ?
C39 C38 C43 C42 0.6(7) . . . . ?
C39 C38 C43 N15 -171.2(4) . . . . ?
C41 C42 C43 C38 -1.9(7) . . . . ?
C41 C42 C43 N15 169.8(4) . . . . ?
C37 N15 C43 C38 -126.4(5) . . . . ?
C37 N15 C43 C42 62.0(6) . . . . ?
Y1 O1 C44 N16 -176.5(7) . . . . ?
Y1 O1 C44 P2 5.9(12) . . . . ?
C45 N16 C44 O1 8.8(6) . . . . ?
Y2 N16 C44 O1 -163.1(4) . . . . ?
C45 N16 C44 P2 -173.4(3) . . . . ?
Y2 N16 C44 P2 14.7(3) . . . . ?
C51 P2 C44 O1 -97.7(4) . . . . ?
P1 P2 C44 O1 18.6(4) . . . . ?
Y2 P2 C44 O1 166.0(4) . . . . ?
C51 P2 C44 N16 84.3(3) . . . . ?
P1 P2 C44 N16 -159.3(3) . . . . ?
Y2 P2 C44 N16 -12.0(3) . . . . ?
C44 N16 C45 C50 -141.9(4) . . . . ?
Y2 N16 C45 C50 27.9(6) . . . . ?
C44 N16 C45 C46 41.7(6) . . . . ?
Y2 N16 C45 C46 -148.5(3) . . . . ?
C50 C45 C46 C47 1.4(7) . . . . ?
N16 C45 C46 C47 177.8(4) . . . . ?
C45 C46 C47 C48 0.8(7) . . . . ?
C46 C47 C48 C49 -2.4(8) . . . . ?
C47 C48 C49 C50 1.8(8) . . . . ?
C46 C45 C50 C49 -2.0(7) . . . . ?
N16 C45 C50 C49 -178.5(4) . . . . ?
C48 C49 C50 C45 0.3(8) . . . . ?
C44 P2 C51 Si3 -122.2(2) . . . . ?
P1 P2 C51 Si3 121.20(19) . . . . ?
Y2 P2 C51 Si3 -37.9(2) . . . . ?
N14 Si3 C51 P2 50.9(3) . . . . ?
C53 Si3 C51 P2 174.2(3) . . . . ?
C52 Si3 C51 P2 -72.7(3) . . . . ?
C60 O3 C57 C58 -12.5(5) . . . . ?
Y2 O3 C57 C58 173.2(3) . . . . ?
O3 C57 C58 C59 31.5(5) . . . . ?
C57 C58 C59 C60 -38.4(5) . . . . ?
C57 O3 C60 C59 -12.0(5) . . . . ?
Y2 O3 C60 C59 162.7(3) . . . . ?
C58 C59 C60 O3 31.1(5) . . . . ?
C61 C62 C63 C63 -175.9(14) . . . 2_655 ?

_refine_diff_density_max         0.863
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.100



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_70710b
_database_code_depnum_ccdc_archive 'CCDC 1879574'
_audit_update_record             
;
2024-02-05 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2024-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H39 B N7 P Si2 Y'
_chemical_formula_sum            'C21 H39 B N7 P Si2 Y'
_chemical_formula_weight         576.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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                   10.9659(17)
_cell_length_b                   11.1221(17)
_cell_length_c                   13.834(2)
_cell_angle_alpha                81.500(2)
_cell_angle_beta                 87.739(3)
_cell_angle_gamma                70.796(2)
_cell_volume                     1575.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4813
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.668
_shelx_estimated_absorpt_T_min   0.474
_exptl_absorpt_coefficient_mu    1.998
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9406
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         1.488
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4738
_reflns_number_total             5467
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.133
_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)+(0.0724P)²+0.0319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1148
_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:
 C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13)
2.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), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.03430(3) 0.80655(2) 0.14332(2) 0.01980(12) Uani 1 1 d . . . . .
B1 B 0.2743(3) 0.5169(3) 0.1798(2) 0.0232(7) Uani 1 1 d . . . . .
H1 H 0.345574 0.432324 0.187425 0.028 Uiso 1 1 calc R . . . .
P1 P -0.08417(8) 0.98145(7) -0.02851(6) 0.02393(19) Uani 1 1 d . . . . .
N1 N 0.1664(2) 0.5041(2) 0.25007(17) 0.0219(5) Uani 1 1 d . . . . .
N2 N 0.0515(2) 0.6061(2) 0.25576(18) 0.0248(6) Uani 1 1 d . . . . .
N3 N 0.2241(2) 0.5465(2) 0.07233(18) 0.0227(5) Uani 1 1 d . . . . .
N4 N 0.1025(2) 0.6317(2) 0.04478(17) 0.0226(5) Uani 1 1 d . . . . .
N5 N 0.3290(2) 0.6192(2) 0.20577(18) 0.0211(5) Uani 1 1 d . . . . .
N6 N 0.2552(2) 0.7479(2) 0.20173(17) 0.0223(5) Uani 1 1 d . . . . .
N7 N -0.1394(2) 0.9245(2) 0.21945(18) 0.0258(6) Uani 1 1 d . . . . .
Si1 Si -0.12320(10) 0.97504(9) 0.32742(7) 0.0331(2) Uani 1 1 d . . . . .
Si2 Si -0.26913(8) 0.99822(8) 0.14146(6) 0.0276(2) Uani 1 1 d . . . . .
C1 C 0.2643(4) 0.2717(3) 0.3198(3) 0.0441(9) Uani 1 1 d . . . . .
H1A H 0.240927 0.210520 0.369265 0.066 Uiso 1 1 calc GR . . . .
H1B H 0.345208 0.281377 0.339070 0.066 Uiso 1 1 calc GR . . . .
H1C H 0.275395 0.239671 0.256623 0.066 Uiso 1 1 calc GR . . . .
C2 C 0.1599(3) 0.3987(3) 0.3113(2) 0.0264(7) Uani 1 1 d . . . . .
C3 C 0.0429(3) 0.4308(3) 0.3561(3) 0.0330(8) Uani 1 1 d . . . . .
H3 H 0.011743 0.376641 0.402946 0.040 Uiso 1 1 calc R . . . .
C4 C -0.0222(3) 0.5599(3) 0.3191(2) 0.0279(7) Uani 1 1 d . . . . .
C5 C -0.1558(4) 0.6393(4) 0.3446(3) 0.0421(9) Uani 1 1 d . . . . .
H5A H -0.156086 0.657243 0.411892 0.063 Uiso 1 1 calc GR . . . .
H5B H -0.215775 0.591914 0.338802 0.063 Uiso 1 1 calc GR . . . .
H5C H -0.182883 0.720472 0.299852 0.063 Uiso 1 1 calc GR . . . .
C6 C 0.4057(3) 0.3751(3) 0.0057(3) 0.0378(8) Uani 1 1 d . . . . .
H6A H 0.472452 0.411580 0.018772 0.057 Uiso 1 1 calc GR . . . .
H6B H 0.423848 0.339961 -0.056189 0.057 Uiso 1 1 calc GR . . . .
H6C H 0.405282 0.306399 0.058819 0.057 Uiso 1 1 calc GR . . . .
C7 C 0.2757(3) 0.4789(3) -0.0009(2) 0.0270(7) Uani 1 1 d . . . . .
C8 C 0.1879(3) 0.5178(3) -0.0761(2) 0.0309(7) Uani 1 1 d . . . . .
H8 H 0.198148 0.486731 -0.137287 0.037 Uiso 1 1 calc R . . . .
C9 C 0.0805(3) 0.6120(3) -0.0455(2) 0.0251(7) Uani 1 1 d . . . . .
C10 C -0.0443(3) 0.6778(3) -0.0989(2) 0.0333(8) Uani 1 1 d . . . . .
H10A H -0.115637 0.670209 -0.056265 0.050 Uiso 1 1 calc GR . . . .
H10B H -0.045101 0.637617 -0.157242 0.050 Uiso 1 1 calc GR . . . .
H10C H -0.054220 0.768915 -0.118488 0.050 Uiso 1 1 calc GR . . . .
C11 C 0.5544(3) 0.4722(3) 0.2505(3) 0.0334(8) Uani 1 1 d . . . . .
H11A H 0.523397 0.410891 0.294210 0.050 Uiso 1 1 calc GR . . . .
H11B H 0.631360 0.479738 0.279199 0.050 Uiso 1 1 calc GR . . . .
H11C H 0.576035 0.441731 0.187046 0.050 Uiso 1 1 calc GR . . . .
C12 C 0.4502(3) 0.6018(3) 0.2367(2) 0.0247(6) Uani 1 1 d . . . . .
C13 C 0.4557(3) 0.7180(3) 0.2525(2) 0.0281(7) Uani 1 1 d . . . . .
H13 H 0.528626 0.735137 0.274196 0.034 Uiso 1 1 calc R . . . .
C14 C 0.3330(3) 0.8069(3) 0.2305(2) 0.0264(7) Uani 1 1 d . . . . .
C15 C 0.2901(4) 0.9464(3) 0.2387(3) 0.0422(9) Uani 1 1 d . . . . .
H15A H 0.307711 0.994251 0.177427 0.063 Uiso 1 1 calc GR . . . .
H15B H 0.337058 0.960524 0.292454 0.063 Uiso 1 1 calc GR . . . .
H15C H 0.197212 0.976509 0.251661 0.063 Uiso 1 1 calc GR . . . .
C16 C 0.0277(4) 0.8613(4) 0.3907(3) 0.0461(9) Uani 1 1 d . . . . .
H16A H 0.022327 0.774092 0.401634 0.069 Uiso 1 1 calc GR . . . .
H16B H 0.037197 0.887952 0.453590 0.069 Uiso 1 1 calc GR . . . .
H16C H 0.102557 0.862323 0.349823 0.069 Uiso 1 1 calc GR . . . .
C17 C -0.1106(5) 1.1412(4) 0.3090(3) 0.0524(11) Uani 1 1 d . . . . .
H17A H -0.033139 1.141222 0.271212 0.079 Uiso 1 1 calc GR . . . .
H17B H -0.104861 1.167607 0.372759 0.079 Uiso 1 1 calc GR . . . .
H17C H -0.187187 1.201427 0.273573 0.079 Uiso 1 1 calc GR . . . .
C18 C -0.2555(4) 0.9752(4) 0.4179(3) 0.0517(10) Uani 1 1 d . . . . .
H18A H -0.334107 1.046133 0.395840 0.078 Uiso 1 1 calc GR . . . .
H18B H -0.228916 0.986067 0.481914 0.078 Uiso 1 1 calc GR . . . .
H18C H -0.272663 0.893346 0.423059 0.078 Uiso 1 1 calc GR . . . .
C19 C -0.4182(4) 1.0991(4) 0.1994(3) 0.0515(10) Uani 1 1 d . . . . .
H19A H -0.442757 1.046392 0.254952 0.077 Uiso 1 1 calc GR . . . .
H19B H -0.488877 1.132312 0.151252 0.077 Uiso 1 1 calc GR . . . .
H19C H -0.400826 1.171217 0.222300 0.077 Uiso 1 1 calc GR . . . .
C20 C -0.3211(4) 0.8752(4) 0.0912(3) 0.0435(9) Uani 1 1 d . . . . .
H20A H -0.244767 0.806256 0.074124 0.065 Uiso 1 1 calc GR . . . .
H20B H -0.374831 0.915778 0.032745 0.065 Uiso 1 1 calc GR . . . .
H20C H -0.370991 0.839040 0.140593 0.065 Uiso 1 1 calc GR . . . .
C21 C -0.2196(3) 1.0967(3) 0.0352(2) 0.0296(7) Uani 1 1 d . . . . .
H21A H -0.189289 1.162371 0.058062 0.036 Uiso 1 1 calc R . . . .
H21B H -0.293481 1.141058 -0.010261 0.036 Uiso 1 1 calc R . . . .


_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 P1 2.8379(9) 2_575 ?
Y1 P1 2.8873(8) . ?
Y1 N2 2.480(2) . ?
Y1 N4 2.438(2) . ?
Y1 N6 2.430(2) . ?
Y1 N7 2.250(3) . ?
B1 H1 1.0000 . ?
B1 N1 1.531(4) . ?
B1 N3 1.556(4) . ?
B1 N5 1.540(4) . ?
P1 P1 2.2163(15) 2_575 ?
P1 C21 1.898(3) . ?
N1 N2 1.400(3) . ?
N1 C2 1.361(4) . ?
N2 C4 1.330(4) . ?
N3 N4 1.387(3) . ?
N3 C7 1.345(4) . ?
N4 C9 1.344(4) . ?
N5 N6 1.388(3) . ?
N5 C12 1.357(4) . ?
N6 C14 1.337(4) . ?
N7 Si1 1.707(3) . ?
N7 Si2 1.718(3) . ?
Si1 C16 1.875(4) . ?
Si1 C17 1.877(4) . ?
Si1 C18 1.878(4) . ?
Si2 C19 1.879(4) . ?
Si2 C20 1.873(4) . ?
Si2 C21 1.874(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.489(4) . ?
C2 C3 1.363(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(4) . ?
C4 C5 1.500(5) . ?
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 1.506(5) . ?
C7 C8 1.367(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(5) . ?
C9 C10 1.488(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 1.507(4) . ?
C12 C13 1.362(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(4) . ?
C14 C15 1.487(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 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
P1 Y1 P1 45.54(3) 2_575 . ?
N2 Y1 P1 148.03(6) . . ?
N2 Y1 P1 164.86(6) . 2_575 ?
N4 Y1 P1 89.29(6) . . ?
N4 Y1 P1 105.73(6) . 2_575 ?
N4 Y1 N2 73.42(8) . . ?
N6 Y1 P1 85.30(6) . 2_575 ?
N6 Y1 P1 127.95(6) . . ?
N6 Y1 N2 79.59(8) . . ?
N6 Y1 N4 89.42(8) . . ?
N7 Y1 P1 83.73(6) . . ?
N7 Y1 P1 95.94(7) . 2_575 ?
N7 Y1 N2 93.31(9) . . ?
N7 Y1 N4 141.66(9) . . ?
N7 Y1 N6 124.14(9) . . ?
N1 B1 H1 107.9 . . ?
N1 B1 N3 110.1(2) . . ?
N1 B1 N5 110.6(2) . . ?
N3 B1 H1 107.9 . . ?
N5 B1 H1 107.9 . . ?
N5 B1 N3 112.2(2) . . ?
Y1 P1 Y1 134.46(3) 2_575 . ?
P1 P1 Y1 66.05(4) 2_575 . ?
P1 P1 Y1 68.41(4) 2_575 2_575 ?
C21 P1 Y1 89.90(10) . 2_575 ?
C21 P1 Y1 97.64(10) . . ?
C21 P1 P1 99.85(11) . 2_575 ?
N2 N1 B1 121.9(2) . . ?
C2 N1 B1 128.8(3) . . ?
C2 N1 N2 109.2(3) . . ?
N1 N2 Y1 115.45(18) . . ?
C4 N2 Y1 138.4(2) . . ?
C4 N2 N1 105.9(2) . . ?
N4 N3 B1 122.4(2) . . ?
C7 N3 B1 126.6(3) . . ?
C7 N3 N4 109.7(2) . . ?
N3 N4 Y1 111.80(16) . . ?
C9 N4 Y1 137.8(2) . . ?
C9 N4 N3 106.1(2) . . ?
N6 N5 B1 122.8(2) . . ?
C12 N5 B1 127.9(2) . . ?
C12 N5 N6 109.3(2) . . ?
N5 N6 Y1 116.02(16) . . ?
C14 N6 Y1 137.8(2) . . ?
C14 N6 N5 106.2(2) . . ?
Si1 N7 Y1 120.85(14) . . ?
Si1 N7 Si2 123.48(16) . . ?
Si2 N7 Y1 112.21(13) . . ?
N7 Si1 C16 108.56(15) . . ?
N7 Si1 C17 112.19(16) . . ?
N7 Si1 C18 115.33(18) . . ?
C16 Si1 C17 108.4(2) . . ?
C16 Si1 C18 104.91(19) . . ?
C17 Si1 C18 107.1(2) . . ?
N7 Si2 C19 114.87(17) . . ?
N7 Si2 C20 110.41(15) . . ?
N7 Si2 C21 109.08(14) . . ?
C20 Si2 C19 104.6(2) . . ?
C21 Si2 C19 110.43(17) . . ?
C21 Si2 C20 107.15(17) . . ?
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 . . ?
N1 C2 C1 123.1(3) . . ?
N1 C2 C3 108.1(3) . . ?
C3 C2 C1 128.8(3) . . ?
C2 C3 H3 126.9 . . ?
C2 C3 C4 106.2(3) . . ?
C4 C3 H3 126.9 . . ?
N2 C4 C3 110.5(3) . . ?
N2 C4 C5 122.7(3) . . ?
C3 C4 C5 126.8(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 . . ?
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 123.6(3) . . ?
N3 C7 C8 108.0(3) . . ?
C8 C7 C6 128.3(3) . . ?
C7 C8 H8 126.7 . . ?
C7 C8 C9 106.6(3) . . ?
C9 C8 H8 126.7 . . ?
N4 C9 C8 109.5(3) . . ?
N4 C9 C10 123.3(3) . . ?
C8 C9 C10 127.2(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 . . ?
N5 C12 C11 122.8(3) . . ?
N5 C12 C13 108.1(3) . . ?
C13 C12 C11 129.1(3) . . ?
C12 C13 H13 126.8 . . ?
C12 C13 C14 106.5(3) . . ?
C14 C13 H13 126.8 . . ?
N6 C14 C13 109.9(3) . . ?
N6 C14 C15 123.4(3) . . ?
C13 C14 C15 126.7(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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
P1 C21 H21A 110.3 . . ?
P1 C21 H21B 110.3 . . ?
Si2 C21 P1 106.91(15) . . ?
Si2 C21 H21A 110.3 . . ?
Si2 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?

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 P1 C21 Si2 -34.52(15) . . . . ?
Y1 P1 C21 Si2 -169.47(14) 2_575 . . . ?
Y1 N2 C4 C3 175.4(2) . . . . ?
Y1 N2 C4 C5 -4.6(5) . . . . ?
Y1 N4 C9 C8 152.0(2) . . . . ?
Y1 N4 C9 C10 -31.3(5) . . . . ?
Y1 N6 C14 C13 -177.4(2) . . . . ?
Y1 N6 C14 C15 3.7(5) . . . . ?
Y1 N7 Si1 C16 -25.6(2) . . . . ?
Y1 N7 Si1 C17 94.1(2) . . . . ?
Y1 N7 Si1 C18 -142.96(18) . . . . ?
Y1 N7 Si2 C19 -179.86(17) . . . . ?
Y1 N7 Si2 C20 62.21(19) . . . . ?
Y1 N7 Si2 C21 -55.29(18) . . . . ?
B1 N1 N2 Y1 0.7(3) . . . . ?
B1 N1 N2 C4 176.5(2) . . . . ?
B1 N1 C2 C1 0.4(5) . . . . ?
B1 N1 C2 C3 -176.9(3) . . . . ?
B1 N3 N4 Y1 32.5(3) . . . . ?
B1 N3 N4 C9 -166.3(3) . . . . ?
B1 N3 C7 C6 -11.1(5) . . . . ?
B1 N3 C7 C8 166.3(3) . . . . ?
B1 N5 N6 Y1 -2.8(3) . . . . ?
B1 N5 N6 C14 178.9(3) . . . . ?
B1 N5 C12 C11 0.1(5) . . . . ?
B1 N5 C12 C13 -179.1(3) . . . . ?
P1 P1 C21 Si2 -101.42(15) 2_575 . . . ?
N1 B1 N3 N4 41.2(3) . . . . ?
N1 B1 N3 C7 -124.4(3) . . . . ?
N1 B1 N5 N6 -62.8(3) . . . . ?
N1 B1 N5 C12 116.0(3) . . . . ?
N1 N2 C4 C3 1.0(3) . . . . ?
N1 N2 C4 C5 -178.9(3) . . . . ?
N1 C2 C3 C4 0.5(4) . . . . ?
N2 N1 C2 C1 177.4(3) . . . . ?
N2 N1 C2 C3 0.1(3) . . . . ?
N3 B1 N1 N2 -61.4(3) . . . . ?
N3 B1 N1 C2 115.2(3) . . . . ?
N3 B1 N5 N6 60.5(4) . . . . ?
N3 B1 N5 C12 -120.6(3) . . . . ?
N3 N4 C9 C8 -1.5(3) . . . . ?
N3 N4 C9 C10 175.3(3) . . . . ?
N3 C7 C8 C9 -0.1(4) . . . . ?
N4 N3 C7 C6 -178.2(3) . . . . ?
N4 N3 C7 C8 -0.9(3) . . . . ?
N5 B1 N1 N2 63.1(3) . . . . ?
N5 B1 N1 C2 -120.2(3) . . . . ?
N5 B1 N3 N4 -82.4(3) . . . . ?
N5 B1 N3 C7 112.0(3) . . . . ?
N5 N6 C14 C13 0.3(3) . . . . ?
N5 N6 C14 C15 -178.6(3) . . . . ?
N5 C12 C13 C14 0.3(3) . . . . ?
N6 N5 C12 C11 179.1(3) . . . . ?
N6 N5 C12 C13 -0.1(3) . . . . ?
N7 Si2 C21 P1 60.78(19) . . . . ?
Si1 N7 Si2 C19 -20.8(3) . . . . ?
Si1 N7 Si2 C20 -138.7(2) . . . . ?
Si1 N7 Si2 C21 103.8(2) . . . . ?
Si2 N7 Si1 C16 177.0(2) . . . . ?
Si2 N7 Si1 C17 -63.3(3) . . . . ?
Si2 N7 Si1 C18 59.7(2) . . . . ?
C1 C2 C3 C4 -176.6(3) . . . . ?
C2 N1 N2 Y1 -176.58(18) . . . . ?
C2 N1 N2 C4 -0.7(3) . . . . ?
C2 C3 C4 N2 -1.0(4) . . . . ?
C2 C3 C4 C5 179.0(3) . . . . ?
C6 C7 C8 C9 177.1(3) . . . . ?
C7 N3 N4 Y1 -159.70(19) . . . . ?
C7 N3 N4 C9 1.4(3) . . . . ?
C7 C8 C9 N4 1.0(4) . . . . ?
C7 C8 C9 C10 -175.6(3) . . . . ?
C11 C12 C13 C14 -178.9(3) . . . . ?
C12 N5 N6 Y1 178.18(18) . . . . ?
C12 N5 N6 C14 -0.1(3) . . . . ?
C12 C13 C14 N6 -0.4(4) . . . . ?
C12 C13 C14 C15 178.5(3) . . . . ?
C19 Si2 C21 P1 -172.08(18) . . . . ?
C20 Si2 C21 P1 -58.8(2) . . . . ?

_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 0.500 -0.371 0.500 241.3 2.6 THF


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

data_mo_70801b
_database_code_depnum_ccdc_archive 'CCDC 1879579'
_audit_update_record             
;
2024-02-05 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2024-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H78 B2 N14 P2 S4 Si4 Y2'
_chemical_formula_sum            'C42 H78 B2 N14 P2 S4 Si4 Y2'
_chemical_formula_weight         1281.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   11.1809(12)
_cell_length_b                   20.007(2)
_cell_length_c                   18.356(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.077(2)
_cell_angle_gamma                90
_cell_volume                     3945.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3600
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.80
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.848
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23558
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         2.036
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4875
_reflns_number_total             6939
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      0.969
_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)+(0.0655P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1157
_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:
 C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13)
2.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), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.26338(3) 0.84776(2) 0.54633(2) 0.02226(11) Uani 1 1 d . . . . .
B1 B 0.5176(4) 0.7764(2) 0.6721(3) 0.0309(10) Uani 1 1 d . . . . .
H1 H 0.591971 0.754568 0.707164 0.037 Uiso 1 1 calc R . . . .
P1 P 0.05350(8) 0.95534(5) 0.49225(5) 0.0235(2) Uani 1 1 d . . . . .
S1 S 0.02993(9) 0.88387(5) 0.56388(6) 0.0282(2) Uani 1 1 d . . . . .
S2 S 0.23163(8) 0.98309(5) 0.51068(6) 0.0280(2) Uani 1 1 d . . . . .
Si1 Si 0.24289(10) 0.74895(5) 0.38541(6) 0.0289(3) Uani 1 1 d . . . . .
Si2 Si 0.03303(10) 0.83996(5) 0.37258(6) 0.0287(3) Uani 1 1 d . . . . .
N1 N 0.4747(3) 0.83339(14) 0.71486(17) 0.0257(7) Uani 1 1 d . . . . .
N2 N 0.3758(3) 0.87449(15) 0.68005(17) 0.0267(7) Uani 1 1 d . . . . .
N3 N 0.5559(3) 0.80493(15) 0.60226(18) 0.0284(7) Uani 1 1 d . . . . .
N4 N 0.4770(3) 0.84607(15) 0.54992(17) 0.0267(7) Uani 1 1 d . . . . .
N5 N 0.4137(3) 0.72390(15) 0.64696(18) 0.0286(7) Uani 1 1 d . . . . .
N6 N 0.2935(3) 0.74200(15) 0.60739(17) 0.0279(7) Uani 1 1 d . . . . .
N7 N 0.1762(3) 0.81150(14) 0.42575(17) 0.0253(7) Uani 1 1 d . . . . .
C1 C 0.6267(4) 0.8168(2) 0.8413(2) 0.0461(11) Uani 1 1 d . . . . .
H1A H 0.606215 0.769402 0.843630 0.069 Uiso 1 1 calc GR . . . .
H1B H 0.642684 0.836649 0.891891 0.069 Uiso 1 1 calc GR . . . .
H1C H 0.701148 0.821267 0.823339 0.069 Uiso 1 1 calc GR . . . .
C2 C 0.5211(3) 0.85189(19) 0.7883(2) 0.0274(9) Uani 1 1 d . . . . .
C3 C 0.4527(4) 0.90409(19) 0.8012(2) 0.0313(9) Uani 1 1 d . . . . .
H3 H 0.463143 0.927147 0.847744 0.038 Uiso 1 1 calc R . . . .
C4 C 0.3643(3) 0.91743(18) 0.7328(2) 0.0257(8) Uani 1 1 d . . . . .
C5 C 0.2661(4) 0.9704(2) 0.7178(2) 0.0372(10) Uani 1 1 d . . . . .
H5A H 0.276341 0.999989 0.677380 0.056 Uiso 1 1 calc GR . . . .
H5B H 0.273891 0.996573 0.764057 0.056 Uiso 1 1 calc GR . . . .
H5C H 0.183666 0.949509 0.702139 0.056 Uiso 1 1 calc GR . . . .
C6 C 0.7720(4) 0.7570(3) 0.6289(3) 0.0618(15) Uani 1 1 d . . . . .
H6A H 0.800579 0.773627 0.681062 0.093 Uiso 1 1 calc GR . . . .
H6B H 0.840522 0.759244 0.605287 0.093 Uiso 1 1 calc GR . . . .
H6C H 0.744334 0.710554 0.629250 0.093 Uiso 1 1 calc GR . . . .
C7 C 0.6666(4) 0.7989(2) 0.5849(3) 0.0407(11) Uani 1 1 d . . . . .
C8 C 0.6584(4) 0.8373(2) 0.5212(3) 0.0404(11) Uani 1 1 d . . . . .
H8 H 0.721161 0.842993 0.495903 0.048 Uiso 1 1 calc R . . . .
C9 C 0.5423(3) 0.86550(19) 0.5016(2) 0.0304(9) Uani 1 1 d . . . . .
C10 C 0.4845(4) 0.9127(2) 0.4371(2) 0.0394(10) Uani 1 1 d . . . . .
H10A H 0.395407 0.902925 0.417550 0.059 Uiso 1 1 calc GR . . . .
H10B H 0.524887 0.906825 0.396499 0.059 Uiso 1 1 calc GR . . . .
H10C H 0.495596 0.958880 0.455496 0.059 Uiso 1 1 calc GR . . . .
C11 C 0.5309(4) 0.6214(2) 0.7061(3) 0.0505(12) Uani 1 1 d . . . . .
H11A H 0.595041 0.624566 0.679111 0.076 Uiso 1 1 calc GR . . . .
H11B H 0.510552 0.574371 0.711361 0.076 Uiso 1 1 calc GR . . . .
H11C H 0.562010 0.641568 0.756507 0.076 Uiso 1 1 calc GR . . . .
C12 C 0.4168(4) 0.65781(19) 0.6624(2) 0.0349(10) Uani 1 1 d . . . . .
C13 C 0.2965(4) 0.6334(2) 0.6330(2) 0.0410(11) Uani 1 1 d . . . . .
H13 H 0.269783 0.588539 0.635395 0.049 Uiso 1 1 calc R . . . .
C14 C 0.2241(4) 0.68622(19) 0.5998(2) 0.0308(9) Uani 1 1 d . . . . .
C15 C 0.0886(4) 0.6890(2) 0.5612(3) 0.0470(12) Uani 1 1 d . . . . .
H15A H 0.041854 0.686830 0.599100 0.071 Uiso 1 1 calc GR . . . .
H15B H 0.065382 0.651134 0.526274 0.071 Uiso 1 1 calc GR . . . .
H15C H 0.069115 0.730921 0.532727 0.071 Uiso 1 1 calc GR . . . .
C16 C 0.3734(4) 0.70363(19) 0.4536(2) 0.0385(10) Uani 1 1 d . . . . .
H16A H 0.437575 0.735743 0.479049 0.058 Uiso 1 1 calc GR . . . .
H16B H 0.409355 0.670886 0.426007 0.058 Uiso 1 1 calc GR . . . .
H16C H 0.341515 0.680534 0.491464 0.058 Uiso 1 1 calc GR . . . .
C17 C 0.3098(4) 0.7810(2) 0.3102(2) 0.0452(11) Uani 1 1 d . . . . .
H17A H 0.270004 0.823511 0.290854 0.068 Uiso 1 1 calc GR . . . .
H17B H 0.295317 0.748479 0.268789 0.068 Uiso 1 1 calc GR . . . .
H17C H 0.399550 0.787951 0.331406 0.068 Uiso 1 1 calc GR . . . .
C18 C 0.1297(4) 0.6810(2) 0.3412(3) 0.0540(13) Uani 1 1 d . . . . .
H18A H 0.094661 0.661491 0.379759 0.081 Uiso 1 1 calc GR . . . .
H18B H 0.173014 0.646311 0.320699 0.081 Uiso 1 1 calc GR . . . .
H18C H 0.062565 0.699956 0.300250 0.081 Uiso 1 1 calc GR . . . .
C19 C 0.0140(4) 0.8492(2) 0.2683(2) 0.0472(12) Uani 1 1 d . . . . .
H19A H 0.076539 0.880493 0.260182 0.071 Uiso 1 1 calc GR . . . .
H19B H -0.069466 0.866405 0.243456 0.071 Uiso 1 1 calc GR . . . .
H19C H 0.024853 0.805602 0.246656 0.071 Uiso 1 1 calc GR . . . .
C20 C -0.1013(4) 0.7879(2) 0.3821(3) 0.0470(12) Uani 1 1 d . . . . .
H20A H -0.092288 0.742204 0.365158 0.070 Uiso 1 1 calc GR . . . .
H20B H -0.179277 0.807136 0.350884 0.070 Uiso 1 1 calc GR . . . .
H20C H -0.102455 0.787175 0.435296 0.070 Uiso 1 1 calc GR . . . .
C21 C -0.0087(3) 0.92912(19) 0.3969(2) 0.0301(9) Uani 1 1 d . . . . .
H21A H 0.019771 0.960823 0.363801 0.036 Uiso 1 1 calc R . . . .
H21B H -0.100503 0.932577 0.384081 0.036 Uiso 1 1 calc R . . . .


_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 P1 3.1360(10) . ?
Y1 S1 2.8115(10) . ?
Y1 S2 2.7850(10) . ?
Y1 N2 2.487(3) . ?
Y1 N4 2.371(3) . ?
Y1 N6 2.374(3) . ?
Y1 N7 2.276(3) . ?
B1 H1 1.0000 . ?
B1 N1 1.534(5) . ?
B1 N3 1.568(5) . ?
B1 N5 1.540(6) . ?
P1 P1 2.2124(19) 3_576 ?
P1 S1 2.0087(14) . ?
P1 S2 2.0041(13) . ?
P1 C21 1.774(4) . ?
Si1 N7 1.725(3) . ?
Si1 C16 1.873(4) . ?
Si1 C17 1.857(4) . ?
Si1 C18 1.880(4) . ?
Si2 N7 1.725(3) . ?
Si2 C19 1.876(4) . ?
Si2 C20 1.875(4) . ?
Si2 C21 1.927(4) . ?
N1 N2 1.384(4) . ?
N1 C2 1.355(5) . ?
N2 C4 1.328(5) . ?
N3 N4 1.382(4) . ?
N3 C7 1.366(5) . ?
N4 C9 1.353(5) . ?
N5 N6 1.387(4) . ?
N5 C12 1.351(5) . ?
N6 C14 1.345(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.482(5) . ?
C2 C3 1.353(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(5) . ?
C4 C5 1.496(5) . ?
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 1.489(6) . ?
C7 C8 1.381(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.369(5) . ?
C9 C10 1.512(5) . ?
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 1.495(6) . ?
C12 C13 1.392(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.368(6) . ?
C14 C15 1.485(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 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
S1 Y1 P1 39.00(3) . . ?
S2 Y1 P1 39.00(3) . . ?
S2 Y1 S1 73.45(3) . . ?
N2 Y1 P1 107.12(7) . . ?
N2 Y1 S1 93.63(7) . . ?
N2 Y1 S2 91.12(7) . . ?
N4 Y1 P1 132.71(8) . . ?
N4 Y1 S1 163.82(8) . . ?
N4 Y1 S2 94.72(8) . . ?
N4 Y1 N2 75.26(10) . . ?
N4 Y1 N6 87.93(10) . . ?
N6 Y1 P1 139.20(8) . . ?
N6 Y1 S1 100.94(8) . . ?
N6 Y1 S2 165.80(8) . . ?
N6 Y1 N2 76.04(10) . . ?
N7 Y1 P1 80.19(8) . . ?
N7 Y1 S1 91.86(8) . . ?
N7 Y1 S2 95.11(8) . . ?
N7 Y1 N2 172.67(10) . . ?
N7 Y1 N4 100.32(10) . . ?
N7 Y1 N6 98.14(11) . . ?
N1 B1 H1 108.6 . . ?
N1 B1 N3 110.1(3) . . ?
N1 B1 N5 110.1(3) . . ?
N3 B1 H1 108.6 . . ?
N5 B1 H1 108.6 . . ?
N5 B1 N3 110.9(3) . . ?
P1 P1 Y1 153.84(6) 3_576 . ?
S1 P1 Y1 61.74(4) . . ?
S1 P1 P1 108.49(7) . 3_576 ?
S2 P1 Y1 61.00(4) . . ?
S2 P1 P1 107.57(7) . 3_576 ?
S2 P1 S1 113.02(6) . . ?
C21 P1 Y1 99.43(12) . . ?
C21 P1 P1 106.71(13) . 3_576 ?
C21 P1 S1 110.40(14) . . ?
C21 P1 S2 110.38(14) . . ?
P1 S1 Y1 79.26(4) . . ?
P1 S2 Y1 80.00(4) . . ?
N7 Si1 C16 114.43(17) . . ?
N7 Si1 C17 112.29(18) . . ?
N7 Si1 C18 112.97(18) . . ?
C16 Si1 C18 104.2(2) . . ?
C17 Si1 C16 105.3(2) . . ?
C17 Si1 C18 106.9(2) . . ?
N7 Si2 C19 115.81(19) . . ?
N7 Si2 C20 113.94(19) . . ?
N7 Si2 C21 114.89(15) . . ?
C19 Si2 C20 106.4(2) . . ?
C19 Si2 C21 100.29(19) . . ?
C20 Si2 C21 103.94(19) . . ?
N2 N1 B1 121.9(3) . . ?
C2 N1 B1 128.6(3) . . ?
C2 N1 N2 109.5(3) . . ?
N1 N2 Y1 116.7(2) . . ?
C4 N2 Y1 137.3(2) . . ?
C4 N2 N1 105.9(3) . . ?
N4 N3 B1 121.3(3) . . ?
C7 N3 B1 128.9(3) . . ?
C7 N3 N4 109.6(3) . . ?
N3 N4 Y1 118.2(2) . . ?
C9 N4 Y1 134.4(2) . . ?
C9 N4 N3 105.7(3) . . ?
N6 N5 B1 121.3(3) . . ?
C12 N5 B1 129.2(3) . . ?
C12 N5 N6 109.3(3) . . ?
N5 N6 Y1 118.1(2) . . ?
C14 N6 Y1 133.5(3) . . ?
C14 N6 N5 106.6(3) . . ?
Si1 N7 Y1 121.96(15) . . ?
Si1 N7 Si2 116.13(17) . . ?
Si2 N7 Y1 121.69(15) . . ?
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 . . ?
N1 C2 C1 122.6(4) . . ?
N1 C2 C3 107.8(3) . . ?
C3 C2 C1 129.6(4) . . ?
C2 C3 H3 126.7 . . ?
C2 C3 C4 106.6(3) . . ?
C4 C3 H3 126.7 . . ?
N2 C4 C3 110.2(3) . . ?
N2 C4 C5 122.6(3) . . ?
C3 C4 C5 127.2(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 . . ?
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(4) . . ?
N3 C7 C8 107.2(3) . . ?
C8 C7 C6 129.0(4) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 C7 106.7(4) . . ?
C9 C8 H8 126.6 . . ?
N4 C9 C8 110.7(3) . . ?
N4 C9 C10 120.1(3) . . ?
C8 C9 C10 129.2(4) . . ?
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 . . ?
N5 C12 C11 123.9(4) . . ?
N5 C12 C13 107.2(3) . . ?
C13 C12 C11 128.8(4) . . ?
C12 C13 H13 126.6 . . ?
C14 C13 C12 106.9(4) . . ?
C14 C13 H13 126.6 . . ?
N6 C14 C13 110.0(4) . . ?
N6 C14 C15 120.1(4) . . ?
C13 C14 C15 129.9(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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
P1 C21 Si2 116.6(2) . . ?
P1 C21 H21A 108.1 . . ?
P1 C21 H21B 108.1 . . ?
Si2 C21 H21A 108.1 . . ?
Si2 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?

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 P1 C21 Si2 17.0(2) . . . . ?
Y1 N2 C4 C3 174.8(3) . . . . ?
Y1 N2 C4 C5 -3.9(6) . . . . ?
Y1 N4 C9 C8 -163.4(3) . . . . ?
Y1 N4 C9 C10 17.1(6) . . . . ?
Y1 N6 C14 C13 163.2(3) . . . . ?
Y1 N6 C14 C15 -18.0(6) . . . . ?
B1 N1 N2 Y1 3.2(4) . . . . ?
B1 N1 N2 C4 179.8(3) . . . . ?
B1 N1 C2 C1 -0.4(6) . . . . ?
B1 N1 C2 C3 -179.1(4) . . . . ?
B1 N3 N4 Y1 -17.6(4) . . . . ?
B1 N3 N4 C9 175.2(3) . . . . ?
B1 N3 C7 C6 5.6(7) . . . . ?
B1 N3 C7 C8 -175.0(4) . . . . ?
B1 N5 N6 Y1 18.6(4) . . . . ?
B1 N5 N6 C14 -174.9(3) . . . . ?
B1 N5 C12 C11 -3.5(6) . . . . ?
B1 N5 C12 C13 174.4(4) . . . . ?
P1 P1 C21 Si2 -163.95(17) 3_576 . . . ?
S1 P1 C21 Si2 -46.2(2) . . . . ?
S2 P1 C21 Si2 79.4(2) . . . . ?
N1 B1 N3 N4 -51.9(4) . . . . ?
N1 B1 N3 C7 123.3(4) . . . . ?
N1 B1 N5 N6 51.5(4) . . . . ?
N1 B1 N5 C12 -123.0(4) . . . . ?
N1 N2 C4 C3 -0.8(4) . . . . ?
N1 N2 C4 C5 -179.5(3) . . . . ?
N1 C2 C3 C4 -0.8(4) . . . . ?
N2 N1 C2 C1 179.1(4) . . . . ?
N2 N1 C2 C3 0.3(4) . . . . ?
N3 B1 N1 N2 59.0(4) . . . . ?
N3 B1 N1 C2 -121.6(4) . . . . ?
N3 B1 N5 N6 -70.6(4) . . . . ?
N3 B1 N5 C12 115.0(4) . . . . ?
N3 N4 C9 C8 0.8(4) . . . . ?
N3 N4 C9 C10 -178.7(3) . . . . ?
N3 C7 C8 C9 -0.1(5) . . . . ?
N4 N3 C7 C6 -178.7(4) . . . . ?
N4 N3 C7 C8 0.6(5) . . . . ?
N5 B1 N1 N2 -63.6(4) . . . . ?
N5 B1 N1 C2 115.8(4) . . . . ?
N5 B1 N3 N4 70.2(4) . . . . ?
N5 B1 N3 C7 -114.6(4) . . . . ?
N5 N6 C14 C13 -0.3(4) . . . . ?
N5 N6 C14 C15 178.5(3) . . . . ?
N5 C12 C13 C14 0.4(5) . . . . ?
N6 N5 C12 C11 -178.5(4) . . . . ?
N6 N5 C12 C13 -0.6(4) . . . . ?
C1 C2 C3 C4 -179.5(4) . . . . ?
C2 N1 N2 Y1 -176.3(2) . . . . ?
C2 N1 N2 C4 0.3(4) . . . . ?
C2 C3 C4 N2 1.0(4) . . . . ?
C2 C3 C4 C5 179.6(4) . . . . ?
C6 C7 C8 C9 179.2(5) . . . . ?
C7 N3 N4 Y1 166.4(3) . . . . ?
C7 N3 N4 C9 -0.9(4) . . . . ?
C7 C8 C9 N4 -0.4(5) . . . . ?
C7 C8 C9 C10 179.1(4) . . . . ?
C11 C12 C13 C14 178.2(4) . . . . ?
C12 N5 N6 Y1 -166.0(2) . . . . ?
C12 N5 N6 C14 0.5(4) . . . . ?
C12 C13 C14 N6 0.0(5) . . . . ?
C12 C13 C14 C15 -178.7(4) . . . . ?
C16 Si1 N7 Y1 10.7(3) . . . . ?
C16 Si1 N7 Si2 -163.9(2) . . . . ?
C17 Si1 N7 Y1 -109.3(2) . . . . ?
C17 Si1 N7 Si2 76.1(2) . . . . ?
C18 Si1 N7 Y1 129.7(2) . . . . ?
C18 Si1 N7 Si2 -44.9(3) . . . . ?
C19 Si2 N7 Y1 145.2(2) . . . . ?
C19 Si2 N7 Si1 -40.2(3) . . . . ?
C20 Si2 N7 Y1 -90.8(2) . . . . ?
C20 Si2 N7 Si1 83.8(2) . . . . ?
C21 Si2 N7 Y1 28.9(3) . . . . ?
C21 Si2 N7 Si1 -156.47(19) . . . . ?

_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 -0.723 0.000 0.000 593.4 39.2 THF
2 0.192 0.500 0.500 593.4 39.2 THF


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

data_mo_71023c
_database_code_depnum_ccdc_archive 'CCDC 1879580'
_audit_update_record             
;
2024-02-05 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2024-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H56 B N9 O P Si2 Y'
_chemical_formula_sum            'C37 H56 B N9 O P Si2 Y'
_chemical_formula_weight         829.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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                   14.031(2)
_cell_length_b                   13.510(2)
_cell_length_c                   28.504(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.218(3)
_cell_angle_gamma                90
_cell_volume                     5348.0(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.701
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            31229
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.444
_diffrn_ambient_temperature      203.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7680
_reflns_number_total             9419
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         9419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0777P)²+4.6159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1446
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
 C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
2.c 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), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.44085(2) 0.29800(2) 0.60556(2) 0.02688(11) Uani 1 1 d . . . . .
B1 B 0.2578(3) 0.1771(3) 0.65963(15) 0.0388(10) Uani 1 1 d . . . . .
P1 P 0.50742(6) 0.44878(6) 0.53245(3) 0.02606(19) Uani 1 1 d . . . . .
Si1 Si 0.66718(8) 0.21855(7) 0.66502(3) 0.0365(2) Uani 1 1 d . . . . .
Si2 Si 0.67878(7) 0.40384(7) 0.61539(3) 0.0305(2) Uani 1 1 d . . . . .
O1 O 0.38778(18) 0.46611(18) 0.62792(9) 0.0399(6) Uani 1 1 d . . . . .
N1 N 0.2076(2) 0.2415(2) 0.61812(11) 0.0385(7) Uani 1 1 d . . . . .
N2 N 0.2612(2) 0.2916(2) 0.58870(10) 0.0354(7) Uani 1 1 d . . . . .
N3 N 0.3214(2) 0.0987(2) 0.64098(10) 0.0360(7) Uani 1 1 d . . . . .
N4 N 0.3937(2) 0.1227(2) 0.61455(10) 0.0328(6) Uani 1 1 d . . . . .
N5 N 0.3178(2) 0.2419(2) 0.69740(10) 0.0377(7) Uani 1 1 d . . . . .
N6 N 0.3989(2) 0.2900(2) 0.68853(10) 0.0366(7) Uani 1 1 d . . . . .
N7 N 0.6047(2) 0.31049(19) 0.63055(9) 0.0290(6) Uani 1 1 d . . . . .
N8 N 0.45135(19) 0.2657(2) 0.52554(9) 0.0280(6) Uani 1 1 d . . . . .
N9 N 0.5237(2) 0.3323(2) 0.51247(9) 0.0288(6) Uani 1 1 d . . . . .
C1 C 0.0361(3) 0.2108(5) 0.6290(2) 0.0805(17) Uani 1 1 d . . . . .
H1A H 0.034604 0.139746 0.624065 0.121 Uiso 1 1 calc GR . . . .
H1B H -0.025824 0.238906 0.616293 0.121 Uiso 1 1 calc GR . . . .
H1C H 0.049781 0.224761 0.662679 0.121 Uiso 1 1 calc GR . . . .
C2 C 0.1137(3) 0.2560(3) 0.60404(15) 0.0470(10) Uani 1 1 d . . . . .
C3 C 0.1044(3) 0.3151(3) 0.56510(16) 0.0519(11) Uani 1 1 d . . . . .
H3 H 0.046563 0.337890 0.547682 0.062 Uiso 1 1 calc R . . . .
C4 C 0.1958(3) 0.3349(3) 0.55628(13) 0.0370(8) Uani 1 1 d . . . . .
C5 C 0.2276(3) 0.3960(3) 0.51721(14) 0.0471(10) Uani 1 1 d . . . . .
H5A H 0.294289 0.415604 0.526103 0.071 Uiso 1 1 calc GR . . . .
H5B H 0.187584 0.454654 0.512035 0.071 Uiso 1 1 calc GR . . . .
H5C H 0.221585 0.357268 0.488292 0.071 Uiso 1 1 calc GR . . . .
C6 C 0.2433(4) -0.0506(3) 0.67040(19) 0.0682(14) Uani 1 1 d . . . . .
H6A H 0.237949 -0.014006 0.699185 0.102 Uiso 1 1 calc GR . . . .
H6B H 0.263796 -0.117807 0.678444 0.102 Uiso 1 1 calc GR . . . .
H6C H 0.181182 -0.051877 0.650458 0.102 Uiso 1 1 calc GR . . . .
C7 C 0.3154(3) -0.0016(3) 0.64442(14) 0.0452(9) Uani 1 1 d . . . . .
C8 C 0.3826(3) -0.0422(3) 0.61976(14) 0.0457(10) Uani 1 1 d . . . . .
H8 H 0.394577 -0.109921 0.615829 0.055 Uiso 1 1 calc R . . . .
C9 C 0.4295(3) 0.0362(3) 0.60174(12) 0.0402(9) Uani 1 1 d . . . . .
C10 C 0.5069(3) 0.0316(3) 0.57171(15) 0.0511(10) Uani 1 1 d . . . . .
H10A H 0.478723 0.032690 0.538583 0.077 Uiso 1 1 calc GR . . . .
H10B H 0.543410 -0.028919 0.578379 0.077 Uiso 1 1 calc GR . . . .
H10C H 0.549250 0.088167 0.578418 0.077 Uiso 1 1 calc GR . . . .
C11 C 0.2183(4) 0.2195(4) 0.76310(16) 0.0638(13) Uani 1 1 d . . . . .
H11A H 0.160327 0.255265 0.750507 0.096 Uiso 1 1 calc GR . . . .
H11B H 0.229823 0.226537 0.797306 0.096 Uiso 1 1 calc GR . . . .
H11C H 0.210518 0.149999 0.754916 0.096 Uiso 1 1 calc GR . . . .
C12 C 0.3018(3) 0.2606(3) 0.74245(13) 0.0449(10) Uani 1 1 d . . . . .
C13 C 0.3744(3) 0.3211(3) 0.76280(13) 0.0507(11) Uani 1 1 d . . . . .
H13 H 0.382460 0.346069 0.793896 0.061 Uiso 1 1 calc R . . . .
C14 C 0.4340(3) 0.3384(3) 0.72877(12) 0.0416(9) Uani 1 1 d . . . . .
C15 C 0.5229(3) 0.3979(4) 0.73445(14) 0.0557(11) Uani 1 1 d . . . . .
H15A H 0.554941 0.389873 0.706696 0.084 Uiso 1 1 calc GR . . . .
H15B H 0.565336 0.375813 0.762365 0.084 Uiso 1 1 calc GR . . . .
H15C H 0.507038 0.467091 0.738023 0.084 Uiso 1 1 calc GR . . . .
C16 C 0.5882(3) 0.1368(3) 0.69655(14) 0.0519(11) Uani 1 1 d . . . . .
H16A H 0.562161 0.174855 0.720615 0.078 Uiso 1 1 calc GR . . . .
H16B H 0.625969 0.082086 0.711383 0.078 Uiso 1 1 calc GR . . . .
H16C H 0.535832 0.111173 0.673902 0.078 Uiso 1 1 calc GR . . . .
C17 C 0.7583(3) 0.2656(3) 0.71475(14) 0.0546(11) Uani 1 1 d . . . . .
H17A H 0.809168 0.300239 0.701741 0.082 Uiso 1 1 calc GR . . . .
H17B H 0.785566 0.210296 0.733822 0.082 Uiso 1 1 calc GR . . . .
H17C H 0.727277 0.310599 0.734350 0.082 Uiso 1 1 calc GR . . . .
C18 C 0.7379(3) 0.1327(3) 0.63030(15) 0.0531(11) Uani 1 1 d . . . . .
H18A H 0.709585 0.132950 0.597199 0.080 Uiso 1 1 calc GR . . . .
H18B H 0.736230 0.066075 0.642833 0.080 Uiso 1 1 calc GR . . . .
H18C H 0.804166 0.155125 0.633084 0.080 Uiso 1 1 calc GR . . . .
C19 C 0.7160(3) 0.4952(3) 0.66425(14) 0.0492(10) Uani 1 1 d . . . . .
H19A H 0.659126 0.522139 0.675310 0.074 Uiso 1 1 calc GR . . . .
H19B H 0.752420 0.548367 0.652417 0.074 Uiso 1 1 calc GR . . . .
H19C H 0.755684 0.462151 0.690272 0.074 Uiso 1 1 calc GR . . . .
C20 C 0.7948(3) 0.3607(3) 0.59665(15) 0.0489(10) Uani 1 1 d . . . . .
H20A H 0.834971 0.331125 0.623520 0.073 Uiso 1 1 calc GR . . . .
H20B H 0.828101 0.416673 0.585184 0.073 Uiso 1 1 calc GR . . . .
H20C H 0.781201 0.312038 0.571570 0.073 Uiso 1 1 calc GR . . . .
C21 C 0.6242(2) 0.4861(2) 0.56413(12) 0.0321(7) Uani 1 1 d . . . . .
H21A H 0.617821 0.553071 0.576481 0.038 Uiso 1 1 calc R . . . .
H21B H 0.669946 0.489617 0.541197 0.038 Uiso 1 1 calc R . . . .
C22 C 0.3943(3) 0.2245(2) 0.48542(12) 0.0317(8) Uani 1 1 d . . . . .
C23 C 0.4067(3) 0.2465(3) 0.43903(12) 0.0392(9) Uani 1 1 d . . . . .
H23 H 0.456995 0.288947 0.433444 0.047 Uiso 1 1 calc R . . . .
C24 C 0.3460(4) 0.2069(3) 0.40071(14) 0.0545(12) Uani 1 1 d . . . . .
H24 H 0.354619 0.224281 0.369657 0.065 Uiso 1 1 calc R . . . .
C25 C 0.2733(3) 0.1425(3) 0.40796(16) 0.0593(13) Uani 1 1 d . . . . .
H25 H 0.232148 0.115712 0.382165 0.071 Uiso 1 1 calc R . . . .
C26 C 0.2624(3) 0.1182(3) 0.45364(17) 0.0560(11) Uani 1 1 d . . . . .
H26 H 0.213946 0.073109 0.458880 0.067 Uiso 1 1 calc R . . . .
C27 C 0.3209(3) 0.1585(3) 0.49229(13) 0.0414(9) Uani 1 1 d . . . . .
H27 H 0.311172 0.141272 0.523202 0.050 Uiso 1 1 calc R . . . .
C28 C 0.6058(3) 0.2925(2) 0.49691(11) 0.0316(7) Uani 1 1 d . . . . .
C29 C 0.6265(3) 0.1907(3) 0.49952(13) 0.0404(9) Uani 1 1 d . . . . .
H29 H 0.583400 0.147262 0.511383 0.048 Uiso 1 1 calc R . . . .
C30 C 0.7078(3) 0.1541(3) 0.48521(16) 0.0558(11) Uani 1 1 d . . . . .
H30 H 0.720556 0.085860 0.488005 0.067 Uiso 1 1 calc R . . . .
C31 C 0.7718(3) 0.2149(3) 0.46667(16) 0.0551(11) Uani 1 1 d . . . . .
H31 H 0.827791 0.188707 0.456882 0.066 Uiso 1 1 calc R . . . .
C32 C 0.7521(3) 0.3152(3) 0.46271(16) 0.0514(10) Uani 1 1 d . . . . .
H32 H 0.795343 0.357789 0.450349 0.062 Uiso 1 1 calc R . . . .
C33 C 0.6690(3) 0.3532(3) 0.47687(13) 0.0417(9) Uani 1 1 d . . . . .
H33 H 0.655237 0.421059 0.472869 0.050 Uiso 1 1 calc R . . . .
C34 C 0.2956(3) 0.4880(3) 0.64372(16) 0.0526(11) Uani 1 1 d . . . . .
H34A H 0.273561 0.431415 0.660841 0.063 Uiso 1 1 calc R . . . .
H34B H 0.246573 0.503237 0.616606 0.063 Uiso 1 1 calc R . . . .
C35 C 0.3132(4) 0.5740(5) 0.6751(2) 0.0867(19) Uani 1 1 d . . . . .
H35A H 0.256204 0.616749 0.671796 0.104 Uiso 1 1 calc R . . . .
H35B H 0.327325 0.552460 0.708173 0.104 Uiso 1 1 calc R . . . .
C36 C 0.3954(5) 0.6279(4) 0.6614(2) 0.0827(17) Uani 1 1 d . . . . .
H36A H 0.438653 0.649918 0.689552 0.099 Uiso 1 1 calc R . . . .
H36B H 0.373697 0.685899 0.642177 0.099 Uiso 1 1 calc R . . . .
C37 C 0.4465(3) 0.5544(3) 0.63274(15) 0.0480(10) Uani 1 1 d . . . . .
H37A H 0.452685 0.581870 0.601492 0.058 Uiso 1 1 calc R . . . .
H37B H 0.511026 0.539361 0.649255 0.058 Uiso 1 1 calc R . . . .


_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 P1 3.1500(9) . ?
Y1 O1 2.501(2) . ?
Y1 N2 2.500(3) . ?
Y1 N4 2.482(3) . ?
Y1 N6 2.520(3) . ?
Y1 N7 2.313(3) . ?
Y1 N8 2.347(3) . ?
B1 N1 1.554(5) . ?
B1 N3 1.528(5) . ?
B1 N5 1.541(6) . ?
P1 P1 2.2957(16) 3_666 ?
P1 N9 1.700(3) . ?
P1 C21 1.826(3) . ?
Si1 N7 1.741(3) . ?
Si1 C16 1.882(4) . ?
Si1 C17 1.879(4) . ?
Si1 C18 1.895(4) . ?
Si2 N7 1.728(3) . ?
Si2 C19 1.878(4) . ?
Si2 C20 1.877(4) . ?
Si2 C21 1.907(3) . ?
O1 C34 1.460(4) . ?
O1 C37 1.445(5) . ?
N1 N2 1.381(4) . ?
N1 C2 1.335(5) . ?
N2 C4 1.340(4) . ?
N3 N4 1.386(4) . ?
N3 C7 1.362(5) . ?
N4 C9 1.342(5) . ?
N5 N6 1.364(4) . ?
N5 C12 1.358(5) . ?
N6 C14 1.351(5) . ?
N8 N9 1.445(4) . ?
N8 C22 1.414(4) . ?
N9 C28 1.399(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 C2 1.512(6) . ?
C2 C3 1.359(6) . ?
C3 H3 0.9400 . ?
C3 C4 1.368(5) . ?
C4 C5 1.505(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C6 C7 1.492(6) . ?
C7 C8 1.369(6) . ?
C8 H8 0.9400 . ?
C8 C9 1.384(5) . ?
C9 C10 1.476(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 C12 1.491(6) . ?
C12 C13 1.370(6) . ?
C13 H13 0.9400 . ?
C13 C14 1.388(5) . ?
C14 C15 1.474(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C23 1.391(5) . ?
C22 C27 1.396(5) . ?
C23 H23 0.9400 . ?
C23 C24 1.393(5) . ?
C24 H24 0.9400 . ?
C24 C25 1.379(7) . ?
C25 H25 0.9400 . ?
C25 C26 1.372(7) . ?
C26 H26 0.9400 . ?
C26 C27 1.388(5) . ?
C27 H27 0.9400 . ?
C28 C29 1.405(5) . ?
C28 C33 1.390(5) . ?
C29 H29 0.9400 . ?
C29 C30 1.358(6) . ?
C30 H30 0.9400 . ?
C30 C31 1.377(6) . ?
C31 H31 0.9400 . ?
C31 C32 1.386(6) . ?
C32 H32 0.9400 . ?
C32 C33 1.385(5) . ?
C33 H33 0.9400 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 C35 1.466(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 C36 1.464(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 C37 1.528(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 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 P1 73.05(6) . . ?
O1 Y1 N6 71.45(9) . . ?
N2 Y1 P1 106.34(7) . . ?
N2 Y1 O1 75.60(9) . . ?
N2 Y1 N6 79.30(10) . . ?
N4 Y1 P1 142.55(7) . . ?
N4 Y1 O1 138.32(9) . . ?
N4 Y1 N2 73.19(9) . . ?
N4 Y1 N6 76.15(10) . . ?
N6 Y1 P1 141.26(7) . . ?
N7 Y1 P1 77.35(7) . . ?
N7 Y1 O1 100.03(9) . . ?
N7 Y1 N2 172.85(9) . . ?
N7 Y1 N4 107.78(9) . . ?
N7 Y1 N6 93.98(10) . . ?
N7 Y1 N8 96.61(9) . . ?
N8 Y1 P1 53.96(7) . . ?
N8 Y1 O1 118.61(9) . . ?
N8 Y1 N2 90.48(9) . . ?
N8 Y1 N4 88.71(9) . . ?
N8 Y1 N6 163.62(10) . . ?
N3 B1 N1 110.3(3) . . ?
N3 B1 N5 110.5(3) . . ?
N5 B1 N1 110.9(3) . . ?
P1 P1 Y1 157.17(6) 3_666 . ?
N9 P1 Y1 71.93(9) . . ?
N9 P1 P1 106.81(10) . 3_666 ?
N9 P1 C21 105.47(15) . . ?
C21 P1 Y1 100.45(11) . . ?
C21 P1 P1 101.76(11) . 3_666 ?
N7 Si1 C16 113.90(17) . . ?
N7 Si1 C17 114.70(17) . . ?
N7 Si1 C18 113.65(17) . . ?
C16 Si1 C18 106.1(2) . . ?
C17 Si1 C16 102.8(2) . . ?
C17 Si1 C18 104.5(2) . . ?
N7 Si2 C19 114.04(17) . . ?
N7 Si2 C20 114.95(17) . . ?
N7 Si2 C21 115.28(14) . . ?
C19 Si2 C21 102.95(17) . . ?
C20 Si2 C19 104.7(2) . . ?
C20 Si2 C21 103.43(17) . . ?
C34 O1 Y1 124.9(2) . . ?
C37 O1 Y1 126.0(2) . . ?
C37 O1 C34 108.8(3) . . ?
N2 N1 B1 120.7(3) . . ?
C2 N1 B1 129.1(3) . . ?
C2 N1 N2 110.2(3) . . ?
N1 N2 Y1 121.4(2) . . ?
C4 N2 Y1 133.6(2) . . ?
C4 N2 N1 104.7(3) . . ?
N4 N3 B1 122.5(3) . . ?
C7 N3 B1 128.3(3) . . ?
C7 N3 N4 109.2(3) . . ?
N3 N4 Y1 120.3(2) . . ?
C9 N4 Y1 133.4(2) . . ?
C9 N4 N3 106.0(3) . . ?
N6 N5 B1 121.8(3) . . ?
C12 N5 B1 128.2(3) . . ?
C12 N5 N6 110.0(3) . . ?
N5 N6 Y1 120.5(2) . . ?
C14 N6 Y1 132.1(2) . . ?
C14 N6 N5 106.6(3) . . ?
Si1 N7 Y1 121.33(14) . . ?
Si2 N7 Y1 125.67(14) . . ?
Si2 N7 Si1 112.91(16) . . ?
N9 N8 Y1 106.19(17) . . ?
C22 N8 Y1 138.8(2) . . ?
C22 N8 N9 112.0(2) . . ?
N8 N9 P1 110.9(2) . . ?
C28 N9 P1 128.2(2) . . ?
C28 N9 N8 118.9(3) . . ?
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 . . ?
N1 C2 C1 123.1(4) . . ?
N1 C2 C3 107.9(3) . . ?
C3 C2 C1 129.0(4) . . ?
C2 C3 H3 126.8 . . ?
C2 C3 C4 106.3(3) . . ?
C4 C3 H3 126.8 . . ?
N2 C4 C3 110.8(3) . . ?
N2 C4 C5 120.2(3) . . ?
C3 C4 C5 129.0(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 . . ?
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 122.0(4) . . ?
N3 C7 C8 107.9(3) . . ?
C8 C7 C6 130.0(4) . . ?
C7 C8 H8 126.8 . . ?
C7 C8 C9 106.4(3) . . ?
C9 C8 H8 126.8 . . ?
N4 C9 C8 110.4(3) . . ?
N4 C9 C10 121.9(3) . . ?
C8 C9 C10 127.7(4) . . ?
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 . . ?
N5 C12 C11 123.4(4) . . ?
N5 C12 C13 107.3(3) . . ?
C13 C12 C11 129.3(4) . . ?
C12 C13 H13 126.5 . . ?
C12 C13 C14 106.9(3) . . ?
C14 C13 H13 126.5 . . ?
N6 C14 C13 109.2(4) . . ?
N6 C14 C15 123.9(3) . . ?
C13 C14 C15 126.9(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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
P1 C21 Si2 116.86(17) . . ?
P1 C21 H21A 108.1 . . ?
P1 C21 H21B 108.1 . . ?
Si2 C21 H21A 108.1 . . ?
Si2 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C23 C22 N8 123.5(3) . . ?
C23 C22 C27 117.7(3) . . ?
C27 C22 N8 118.8(3) . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(4) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.6(4) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.7(4) . . ?
C27 C26 H26 119.2 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
N9 C28 C29 122.2(3) . . ?
C33 C28 N9 120.4(3) . . ?
C33 C28 C29 117.4(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.3(4) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.8(4) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 H33 119.5 . . ?
C32 C33 C28 120.9(4) . . ?
C32 C33 H33 119.5 . . ?
O1 C34 H34A 110.6 . . ?
O1 C34 H34B 110.6 . . ?
O1 C34 C35 105.6(4) . . ?
H34A C34 H34B 108.8 . . ?
C35 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C34 C35 H35A 110.2 . . ?
C34 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
C36 C35 C34 107.6(4) . . ?
C36 C35 H35A 110.2 . . ?
C36 C35 H35B 110.2 . . ?
C35 C36 H36A 110.6 . . ?
C35 C36 H36B 110.6 . . ?
C35 C36 C37 105.5(4) . . ?
H36A C36 H36B 108.8 . . ?
C37 C36 H36A 110.6 . . ?
C37 C36 H36B 110.6 . . ?
O1 C37 C36 106.4(4) . . ?
O1 C37 H37A 110.4 . . ?
O1 C37 H37B 110.4 . . ?
C36 C37 H37A 110.4 . . ?
C36 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?

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 P1 N9 N8 32.57(17) . . . . ?
Y1 P1 N9 C28 -130.8(3) . . . . ?
Y1 P1 C21 Si2 16.5(2) . . . . ?
Y1 O1 C34 C35 151.0(3) . . . . ?
Y1 O1 C37 C36 -162.4(3) . . . . ?
Y1 N2 C4 C3 -173.6(3) . . . . ?
Y1 N2 C4 C5 6.0(5) . . . . ?
Y1 N4 C9 C8 173.5(3) . . . . ?
Y1 N4 C9 C10 -7.7(5) . . . . ?
Y1 N6 C14 C13 168.9(3) . . . . ?
Y1 N6 C14 C15 -12.3(6) . . . . ?
Y1 N8 N9 P1 -45.6(2) . . . . ?
Y1 N8 N9 C28 119.5(2) . . . . ?
Y1 N8 C22 C23 156.3(3) . . . . ?
Y1 N8 C22 C27 -23.4(5) . . . . ?
B1 N1 N2 Y1 -7.1(4) . . . . ?
B1 N1 N2 C4 177.3(3) . . . . ?
B1 N1 C2 C1 1.9(7) . . . . ?
B1 N1 C2 C3 -177.7(4) . . . . ?
B1 N3 N4 Y1 9.0(4) . . . . ?
B1 N3 N4 C9 -175.9(3) . . . . ?
B1 N3 C7 C6 -2.7(6) . . . . ?
B1 N3 C7 C8 175.8(4) . . . . ?
B1 N5 N6 Y1 10.0(4) . . . . ?
B1 N5 N6 C14 -179.3(3) . . . . ?
B1 N5 C12 C11 -0.7(6) . . . . ?
B1 N5 C12 C13 179.3(4) . . . . ?
P1 P1 N9 N8 -123.52(18) 3_666 . . . ?
P1 P1 N9 C28 73.1(3) 3_666 . . . ?
P1 P1 C21 Si2 -168.87(16) 3_666 . . . ?
P1 N9 C28 C29 153.5(3) . . . . ?
P1 N9 C28 C33 -28.3(5) . . . . ?
O1 C34 C35 C36 25.2(6) . . . . ?
N1 B1 N3 N4 56.0(4) . . . . ?
N1 B1 N3 C7 -120.3(4) . . . . ?
N1 B1 N5 N6 -68.1(4) . . . . ?
N1 B1 N5 C12 112.2(4) . . . . ?
N1 N2 C4 C3 1.2(4) . . . . ?
N1 N2 C4 C5 -179.2(3) . . . . ?
N1 C2 C3 C4 0.3(5) . . . . ?
N2 N1 C2 C1 180.0(4) . . . . ?
N2 N1 C2 C3 0.4(5) . . . . ?
N3 B1 N1 N2 -56.6(4) . . . . ?
N3 B1 N1 C2 121.3(4) . . . . ?
N3 B1 N5 N6 54.5(4) . . . . ?
N3 B1 N5 C12 -125.2(4) . . . . ?
N3 N4 C9 C8 -0.7(4) . . . . ?
N3 N4 C9 C10 178.2(3) . . . . ?
N3 C7 C8 C9 0.4(4) . . . . ?
N4 N3 C7 C6 -179.3(4) . . . . ?
N4 N3 C7 C8 -0.9(4) . . . . ?
N5 B1 N1 N2 66.0(4) . . . . ?
N5 B1 N1 C2 -116.0(4) . . . . ?
N5 B1 N3 N4 -67.0(4) . . . . ?
N5 B1 N3 C7 116.8(4) . . . . ?
N5 N6 C14 C13 -0.3(4) . . . . ?
N5 N6 C14 C15 178.5(4) . . . . ?
N5 C12 C13 C14 0.2(5) . . . . ?
N6 N5 C12 C11 179.5(4) . . . . ?
N6 N5 C12 C13 -0.4(4) . . . . ?
N8 N9 C28 C29 -8.7(5) . . . . ?
N8 N9 C28 C33 169.5(3) . . . . ?
N8 C22 C23 C24 -177.4(3) . . . . ?
N8 C22 C27 C26 178.8(3) . . . . ?
N9 P1 C21 Si2 -57.5(2) . . . . ?
N9 N8 C22 C23 -0.3(4) . . . . ?
N9 N8 C22 C27 -180.0(3) . . . . ?
N9 C28 C29 C30 -178.5(4) . . . . ?
N9 C28 C33 C32 177.9(4) . . . . ?
C1 C2 C3 C4 -179.2(5) . . . . ?
C2 N1 N2 Y1 174.6(3) . . . . ?
C2 N1 N2 C4 -1.0(4) . . . . ?
C2 C3 C4 N2 -1.0(5) . . . . ?
C2 C3 C4 C5 179.4(4) . . . . ?
C6 C7 C8 C9 178.7(4) . . . . ?
C7 N3 N4 Y1 -174.1(2) . . . . ?
C7 N3 N4 C9 0.9(4) . . . . ?
C7 C8 C9 N4 0.1(4) . . . . ?
C7 C8 C9 C10 -178.6(4) . . . . ?
C11 C12 C13 C14 -179.7(4) . . . . ?
C12 N5 N6 Y1 -170.3(2) . . . . ?
C12 N5 N6 C14 0.5(4) . . . . ?
C12 C13 C14 N6 0.0(5) . . . . ?
C12 C13 C14 C15 -178.7(4) . . . . ?
C16 Si1 N7 Y1 -20.1(2) . . . . ?
C16 Si1 N7 Si2 163.30(19) . . . . ?
C17 Si1 N7 Y1 -138.2(2) . . . . ?
C17 Si1 N7 Si2 45.2(2) . . . . ?
C18 Si1 N7 Y1 101.6(2) . . . . ?
C18 Si1 N7 Si2 -75.0(2) . . . . ?
C19 Si2 N7 Y1 105.4(2) . . . . ?
C19 Si2 N7 Si1 -78.2(2) . . . . ?
C20 Si2 N7 Y1 -133.58(19) . . . . ?
C20 Si2 N7 Si1 42.8(2) . . . . ?
C21 P1 N9 N8 128.8(2) . . . . ?
C21 P1 N9 C28 -34.6(3) . . . . ?
C21 Si2 N7 Y1 -13.4(2) . . . . ?
C21 Si2 N7 Si1 163.03(16) . . . . ?
C22 N8 N9 P1 118.6(2) . . . . ?
C22 N8 N9 C28 -76.3(3) . . . . ?
C22 C23 C24 C25 -1.7(6) . . . . ?
C23 C22 C27 C26 -0.9(5) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C24 C25 C26 C27 1.5(7) . . . . ?
C25 C26 C27 C22 -0.9(6) . . . . ?
C27 C22 C23 C24 2.2(5) . . . . ?
C28 C29 C30 C31 -1.4(7) . . . . ?
C29 C28 C33 C32 -3.8(6) . . . . ?
C29 C30 C31 C32 0.0(7) . . . . ?
C30 C31 C32 C33 -0.5(7) . . . . ?
C31 C32 C33 C28 2.5(7) . . . . ?
C33 C28 C29 C30 3.3(6) . . . . ?
C34 O1 C37 C36 10.9(5) . . . . ?
C34 C35 C36 C37 -18.4(6) . . . . ?
C35 C36 C37 O1 4.7(6) . . . . ?
C37 O1 C34 C35 -22.3(5) . . . . ?

_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 -0.271 -0.185 1623.6 120.3 THF


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

data_mo_70723a
_database_code_depnum_ccdc_archive 'CCDC 1879578'
_audit_update_record             
;
2024-02-05 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2024-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H86 B2 N14 O P2 Se3 Si4 Y2'
_chemical_formula_sum            'C46 H86 B2 N14 O P2 Se3 Si4 Y2'
_chemical_formula_weight         1461.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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                   13.6391(14)
_cell_length_b                   14.3186(14)
_cell_length_c                   20.338(2)
_cell_angle_alpha                78.382(2)
_cell_angle_beta                 77.425(2)
_cell_angle_gamma                87.151(2)
_cell_volume                     3797.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8971
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.467
_shelx_estimated_absorpt_T_min   0.306
_exptl_absorpt_coefficient_mu    3.102
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22778
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.615
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10276
_reflns_number_total             13219
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         13219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.043
_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)+(0.0916P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1388
_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), B2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C37(H37A,H37B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,
 H45B), C46(H46A,H46B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C18(H18), C23(H23), C28(H28)
2.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), C16(H16A,H16B,H16C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.33881(3) 0.17608(3) 0.26337(2) 0.01969(11) Uani 1 1 d . . . . .
Y2 Y 0.21091(3) 0.27930(3) -0.12690(2) 0.01927(11) Uani 1 1 d . . . . .
B1 B 0.5577(4) 0.1087(4) 0.3209(3) 0.0240(11) Uani 1 1 d . . . . .
H1 H 0.619310 0.087825 0.339177 0.029 Uiso 1 1 calc R . . . .
B2 B 0.0953(4) 0.2549(4) -0.2606(3) 0.0299(12) Uani 1 1 d . . . . .
H2 H 0.061953 0.249820 -0.298922 0.036 Uiso 1 1 calc R . . . .
P1 P 0.20392(8) 0.25326(8) 0.15144(6) 0.0210(2) Uani 1 1 d . . . . .
P2 P 0.17667(9) 0.33117(8) 0.05165(6) 0.0223(2) Uani 1 1 d . . . . .
Se1 Se 0.29098(3) 0.35498(3) 0.18327(2) 0.02528(12) Uani 1 1 d . . . . .
Se2 Se 0.27818(3) 0.11469(3) 0.15148(2) 0.02441(12) Uani 1 1 d . . . . .
Se3 Se 0.11536(4) 0.21581(3) 0.01362(2) 0.02847(13) Uani 1 1 d . . . . .
Si1 Si 0.16641(9) 0.11039(9) 0.42013(6) 0.0253(3) Uani 1 1 d . . . . .
Si2 Si 0.08020(9) 0.21774(9) 0.30715(6) 0.0248(3) Uani 1 1 d . . . . .
Si3 Si 0.25808(10) 0.53045(9) -0.19339(7) 0.0275(3) Uani 1 1 d . . . . .
Si4 Si 0.33530(9) 0.43982(9) -0.07277(6) 0.0231(3) Uani 1 1 d . . . . .
O1 O 0.3425(2) 0.1623(2) -0.12266(17) 0.0293(7) Uani 1 1 d . . . . .
N1 N 0.5084(3) 0.1915(3) 0.35526(19) 0.0234(8) Uani 1 1 d . . . . .
N2 N 0.4263(3) 0.2400(3) 0.33548(19) 0.0239(8) Uani 1 1 d . . . . .
N3 N 0.5897(3) 0.1427(2) 0.24274(19) 0.0230(8) Uani 1 1 d . . . . .
N4 N 0.5197(3) 0.1788(2) 0.20395(19) 0.0224(8) Uani 1 1 d . . . . .
N5 N 0.4874(3) 0.0219(3) 0.3369(2) 0.0260(8) Uani 1 1 d . . . . .
N6 N 0.4056(3) 0.0230(3) 0.30753(19) 0.0227(8) Uani 1 1 d . . . . .
N7 N 0.0415(3) 0.3338(3) -0.2230(2) 0.0283(9) Uani 1 1 d . . . . .
N8 N 0.0618(3) 0.3440(3) -0.1613(2) 0.0254(8) Uani 1 1 d . . . . .
N9 N 0.2085(3) 0.2772(3) -0.2905(2) 0.0301(9) Uani 1 1 d . . . . .
N10 N 0.2723(3) 0.2907(3) -0.24854(19) 0.0247(8) Uani 1 1 d . . . . .
N11 N 0.0827(3) 0.1598(3) -0.2080(2) 0.0273(9) Uani 1 1 d . . . . .
N12 N 0.1300(3) 0.1407(3) -0.1534(2) 0.0239(8) Uani 1 1 d . . . . .
N13 N 0.1842(3) 0.1648(3) 0.33447(18) 0.0222(8) Uani 1 1 d . . . . .
N14 N 0.2707(3) 0.4265(2) -0.13385(18) 0.0217(8) Uani 1 1 d . . . . .
C1 C 0.6265(4) 0.1974(4) 0.4335(3) 0.0494(15) Uani 1 1 d . . . . .
H1A H 0.615203 0.131612 0.458682 0.074 Uiso 1 1 calc GR . . . .
H1B H 0.634676 0.238391 0.465101 0.074 Uiso 1 1 calc GR . . . .
H1C H 0.687400 0.200057 0.397165 0.074 Uiso 1 1 calc GR . . . .
C2 C 0.5376(3) 0.2317(3) 0.4017(2) 0.0304(11) Uani 1 1 d . . . . .
C3 C 0.4739(4) 0.3074(4) 0.4133(3) 0.0379(12) Uani 1 1 d . . . . .
H3 H 0.476507 0.349133 0.443786 0.046 Uiso 1 1 calc R . . . .
C4 C 0.4059(4) 0.3103(3) 0.3718(3) 0.0309(11) Uani 1 1 d . . . . .
C5 C 0.3202(4) 0.3785(4) 0.3626(3) 0.0453(14) Uani 1 1 d . . . . .
H5A H 0.340818 0.426788 0.320726 0.068 Uiso 1 1 calc GR . . . .
H5B H 0.301595 0.409685 0.402291 0.068 Uiso 1 1 calc GR . . . .
H5C H 0.262436 0.343439 0.358807 0.068 Uiso 1 1 calc GR . . . .
C6 C 0.7740(4) 0.1135(4) 0.2285(3) 0.0406(13) Uani 1 1 d . . . . .
H6A H 0.780315 0.148687 0.263952 0.061 Uiso 1 1 calc GR . . . .
H6B H 0.832866 0.125630 0.190539 0.061 Uiso 1 1 calc GR . . . .
H6C H 0.769578 0.045077 0.248100 0.061 Uiso 1 1 calc GR . . . .
C7 C 0.6818(3) 0.1454(3) 0.2024(3) 0.0284(11) Uani 1 1 d . . . . .
C8 C 0.6740(3) 0.1817(3) 0.1363(3) 0.0293(11) Uani 1 1 d . . . . .
H8 H 0.727063 0.191792 0.096740 0.035 Uiso 1 1 calc R . . . .
C9 C 0.5718(3) 0.2008(3) 0.1387(2) 0.0249(10) Uani 1 1 d . . . . .
C10 C 0.5214(4) 0.2432(4) 0.0805(3) 0.0361(12) Uani 1 1 d . . . . .
H10A H 0.478203 0.195313 0.073154 0.054 Uiso 1 1 calc GR . . . .
H10B H 0.572623 0.263532 0.038586 0.054 Uiso 1 1 calc GR . . . .
H10C H 0.480676 0.298362 0.091910 0.054 Uiso 1 1 calc GR . . . .
C11 C 0.5817(4) -0.0907(4) 0.4123(3) 0.0498(15) Uani 1 1 d . . . . .
H11A H 0.647263 -0.091992 0.381047 0.075 Uiso 1 1 calc GR . . . .
H11B H 0.568032 -0.153447 0.442306 0.075 Uiso 1 1 calc GR . . . .
H11C H 0.582156 -0.042578 0.440399 0.075 Uiso 1 1 calc GR . . . .
C12 C 0.5012(4) -0.0661(3) 0.3713(3) 0.0302(11) Uani 1 1 d . . . . .
C13 C 0.4269(4) -0.1236(3) 0.3643(3) 0.0317(11) Uani 1 1 d . . . . .
H13 H 0.417690 -0.189668 0.383093 0.038 Uiso 1 1 calc R . . . .
C14 C 0.3685(3) -0.0654(3) 0.3244(2) 0.0264(10) Uani 1 1 d . . . . .
C15 C 0.2825(4) -0.0906(3) 0.2971(3) 0.0330(11) Uani 1 1 d . . . . .
H15A H 0.230926 -0.040578 0.300052 0.050 Uiso 1 1 calc GR . . . .
H15B H 0.253863 -0.151410 0.324192 0.050 Uiso 1 1 calc GR . . . .
H15C H 0.306048 -0.096544 0.248982 0.050 Uiso 1 1 calc GR . . . .
C16 C -0.0744(5) 0.3982(4) -0.3005(3) 0.0537(17) Uani 1 1 d . . . . .
H16A H -0.022972 0.425850 -0.340550 0.081 Uiso 1 1 calc GR . . . .
H16B H -0.134704 0.438617 -0.298232 0.081 Uiso 1 1 calc GR . . . .
H16C H -0.091259 0.334206 -0.304731 0.081 Uiso 1 1 calc GR . . . .
C17 C -0.0354(4) 0.3920(3) -0.2370(3) 0.0340(12) Uani 1 1 d . . . . .
C18 C -0.0638(4) 0.4419(3) -0.1847(3) 0.0350(12) Uani 1 1 d . . . . .
H18 H -0.114588 0.489631 -0.181211 0.042 Uiso 1 1 calc R . . . .
C19 C -0.0035(3) 0.4087(3) -0.1380(3) 0.0284(10) Uani 1 1 d . . . . .
C20 C -0.0083(4) 0.4335(3) -0.0702(3) 0.0338(11) Uani 1 1 d . . . . .
H20A H -0.044875 0.383776 -0.034048 0.051 Uiso 1 1 calc GR . . . .
H20B H -0.043260 0.494691 -0.068423 0.051 Uiso 1 1 calc GR . . . .
H20C H 0.059937 0.438349 -0.063189 0.051 Uiso 1 1 calc GR . . . .
C21 C 0.2121(5) 0.2805(5) -0.4137(3) 0.0549(16) Uani 1 1 d . . . . .
H21A H 0.263574 0.287187 -0.456305 0.082 Uiso 1 1 calc GR . . . .
H21B H 0.160381 0.329744 -0.419120 0.082 Uiso 1 1 calc GR . . . .
H21C H 0.181476 0.217358 -0.403540 0.082 Uiso 1 1 calc GR . . . .
C22 C 0.2590(4) 0.2915(4) -0.3565(3) 0.0372(12) Uani 1 1 d . . . . .
C23 C 0.3548(4) 0.3138(4) -0.3586(3) 0.0393(12) Uani 1 1 d . . . . .
H23 H 0.407915 0.326828 -0.398054 0.047 Uiso 1 1 calc R . . . .
C24 C 0.3597(3) 0.3136(3) -0.2899(2) 0.0300(11) Uani 1 1 d . . . . .
C25 C 0.4508(4) 0.3330(4) -0.2646(3) 0.0388(12) Uani 1 1 d . . . . .
H25A H 0.430296 0.342833 -0.217231 0.058 Uiso 1 1 calc GR . . . .
H25B H 0.484482 0.390262 -0.293912 0.058 Uiso 1 1 calc GR . . . .
H25C H 0.497079 0.278473 -0.266175 0.058 Uiso 1 1 calc GR . . . .
C26 C -0.0440(4) 0.0846(4) -0.2534(3) 0.0493(15) Uani 1 1 d . . . . .
H26A H -0.086882 0.028137 -0.238524 0.074 Uiso 1 1 calc GR . . . .
H26B H -0.000617 0.082649 -0.298398 0.074 Uiso 1 1 calc GR . . . .
H26C H -0.086032 0.142195 -0.256848 0.074 Uiso 1 1 calc GR . . . .
C27 C 0.0187(3) 0.0861(3) -0.2030(3) 0.0309(11) Uani 1 1 d . . . . .
C28 C 0.0272(4) 0.0202(3) -0.1455(3) 0.0351(12) Uani 1 1 d . . . . .
H28 H -0.007922 -0.038422 -0.128904 0.042 Uiso 1 1 calc R . . . .
C29 C 0.0968(3) 0.0552(3) -0.1161(3) 0.0263(10) Uani 1 1 d . . . . .
C30 C 0.1345(4) 0.0059(3) -0.0540(3) 0.0358(12) Uani 1 1 d . . . . .
H30A H 0.157383 0.053509 -0.032241 0.054 Uiso 1 1 calc GR . . . .
H30B H 0.190602 -0.036498 -0.067720 0.054 Uiso 1 1 calc GR . . . .
H30C H 0.080191 -0.031650 -0.021291 0.054 Uiso 1 1 calc GR . . . .
C31 C 0.2833(4) 0.0918(4) 0.4559(3) 0.0391(13) Uani 1 1 d . . . . .
H31A H 0.329996 0.050291 0.430862 0.059 Uiso 1 1 calc GR . . . .
H31B H 0.265732 0.061895 0.504647 0.059 Uiso 1 1 calc GR . . . .
H31C H 0.315139 0.153435 0.450753 0.059 Uiso 1 1 calc GR . . . .
C32 C 0.1137(4) -0.0134(4) 0.4380(3) 0.0430(13) Uani 1 1 d . . . . .
H32A H 0.052108 -0.011347 0.420349 0.064 Uiso 1 1 calc GR . . . .
H32B H 0.098510 -0.038165 0.487618 0.064 Uiso 1 1 calc GR . . . .
H32C H 0.163178 -0.055077 0.415229 0.064 Uiso 1 1 calc GR . . . .
C33 C 0.0840(4) 0.1832(4) 0.4786(3) 0.0350(11) Uani 1 1 d . . . . .
H33A H 0.117237 0.243523 0.475472 0.052 Uiso 1 1 calc GR . . . .
H33B H 0.072316 0.147556 0.526026 0.052 Uiso 1 1 calc GR . . . .
H33C H 0.019519 0.196354 0.464534 0.052 Uiso 1 1 calc GR . . . .
C34 C -0.0397(3) 0.1493(4) 0.3432(3) 0.0351(12) Uani 1 1 d . . . . .
H34A H -0.029167 0.083621 0.335899 0.053 Uiso 1 1 calc GR . . . .
H34B H -0.092353 0.179615 0.320000 0.053 Uiso 1 1 calc GR . . . .
H34C H -0.060281 0.148889 0.392525 0.053 Uiso 1 1 calc GR . . . .
C35 C 0.0538(4) 0.3418(3) 0.3265(3) 0.0355(12) Uani 1 1 d . . . . .
H35A H 0.056661 0.340745 0.374400 0.053 Uiso 1 1 calc GR . . . .
H35B H -0.013221 0.362709 0.319213 0.053 Uiso 1 1 calc GR . . . .
H35C H 0.104207 0.386144 0.295976 0.053 Uiso 1 1 calc GR . . . .
C36 C 0.0847(3) 0.2344(3) 0.2114(2) 0.0273(10) Uani 1 1 d . . . . .
H36A H 0.053923 0.177426 0.203673 0.033 Uiso 1 1 calc R . . . .
H36B H 0.040838 0.289468 0.199020 0.033 Uiso 1 1 calc R . . . .
C37 C 0.3076(3) 0.3398(3) 0.0052(2) 0.0235(9) Uani 1 1 d . . . . .
H37A H 0.327590 0.278680 -0.009727 0.028 Uiso 1 1 calc R . . . .
H37B H 0.350029 0.348471 0.037292 0.028 Uiso 1 1 calc R . . . .
C38 C 0.3039(4) 0.5486(3) -0.0343(3) 0.0378(12) Uani 1 1 d . . . . .
H38A H 0.317226 0.605676 -0.070583 0.057 Uiso 1 1 calc GR . . . .
H38B H 0.345366 0.549661 -0.000653 0.057 Uiso 1 1 calc GR . . . .
H38C H 0.232778 0.547307 -0.011392 0.057 Uiso 1 1 calc GR . . . .
C39 C 0.4749(4) 0.4358(4) -0.1011(3) 0.0405(13) Uani 1 1 d . . . . .
H39A H 0.494457 0.379739 -0.121878 0.061 Uiso 1 1 calc GR . . . .
H39B H 0.505718 0.432038 -0.061416 0.061 Uiso 1 1 calc GR . . . .
H39C H 0.497820 0.493667 -0.135040 0.061 Uiso 1 1 calc GR . . . .
C40 C 0.2207(5) 0.5144(4) -0.2734(3) 0.0438(13) Uani 1 1 d . . . . .
H40A H 0.273352 0.478780 -0.299293 0.066 Uiso 1 1 calc GR . . . .
H40B H 0.211620 0.576976 -0.301574 0.066 Uiso 1 1 calc GR . . . .
H40C H 0.157566 0.478981 -0.261247 0.066 Uiso 1 1 calc GR . . . .
C41 C 0.3792(4) 0.5974(3) -0.2262(3) 0.0387(12) Uani 1 1 d . . . . .
H41A H 0.393150 0.628197 -0.190373 0.058 Uiso 1 1 calc GR . . . .
H41B H 0.373844 0.645995 -0.266778 0.058 Uiso 1 1 calc GR . . . .
H41C H 0.433883 0.552970 -0.238630 0.058 Uiso 1 1 calc GR . . . .
C42 C 0.1599(4) 0.6156(3) -0.1596(3) 0.0420(13) Uani 1 1 d . . . . .
H42A H 0.093930 0.597417 -0.164525 0.063 Uiso 1 1 calc GR . . . .
H42B H 0.175767 0.680439 -0.185611 0.063 Uiso 1 1 calc GR . . . .
H42C H 0.158678 0.613505 -0.110940 0.063 Uiso 1 1 calc GR . . . .
C43 C 0.3953(4) 0.1290(4) -0.0662(3) 0.0341(11) Uani 1 1 d . . . . .
H43A H 0.346711 0.114879 -0.021591 0.041 Uiso 1 1 calc R . . . .
H43B H 0.442565 0.178143 -0.064198 0.041 Uiso 1 1 calc R . . . .
C44 C 0.4522(4) 0.0385(4) -0.0819(3) 0.0461(14) Uani 1 1 d . . . . .
H44A H 0.411878 -0.019258 -0.059352 0.055 Uiso 1 1 calc R . . . .
H44B H 0.517123 0.032906 -0.067104 0.055 Uiso 1 1 calc R . . . .
C45 C 0.4683(4) 0.0538(4) -0.1605(3) 0.0340(11) Uani 1 1 d . . . . .
H45A H 0.525839 0.096490 -0.183342 0.041 Uiso 1 1 calc R . . . .
H45B H 0.479590 -0.007478 -0.176475 0.041 Uiso 1 1 calc R . . . .
C46 C 0.3719(4) 0.0989(3) -0.1732(3) 0.0323(11) Uani 1 1 d . . . . .
H46A H 0.380881 0.136179 -0.220679 0.039 Uiso 1 1 calc R . . . .
H46B H 0.320001 0.049897 -0.166304 0.039 Uiso 1 1 calc R . . . .


_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 P1 3.2246(12) . ?
Y1 Se1 2.8736(6) . ?
Y1 Se2 2.8867(6) . ?
Y1 N2 2.414(4) . ?
Y1 N4 2.498(3) . ?
Y1 N6 2.409(4) . ?
Y1 N13 2.275(3) . ?
Y2 Se3 2.8535(7) . ?
Y2 O1 2.397(3) . ?
Y2 N8 2.378(4) . ?
Y2 N10 2.408(4) . ?
Y2 N12 2.521(3) . ?
Y2 N14 2.264(3) . ?
B1 H1 1.0000 . ?
B1 N1 1.546(6) . ?
B1 N3 1.538(6) . ?
B1 N5 1.546(6) . ?
B2 H2 1.0000 . ?
B2 N7 1.555(6) . ?
B2 N9 1.555(7) . ?
B2 N11 1.545(7) . ?
P1 P2 2.2083(16) . ?
P1 Se1 2.1994(12) . ?
P1 Se2 2.1824(12) . ?
P1 C36 1.803(4) . ?
P2 Se3 2.2270(12) . ?
P2 C37 1.827(5) . ?
Si1 N13 1.729(4) . ?
Si1 C31 1.878(5) . ?
Si1 C32 1.882(5) . ?
Si1 C33 1.888(5) . ?
Si2 N13 1.721(4) . ?
Si2 C34 1.877(5) . ?
Si2 C35 1.897(5) . ?
Si2 C36 1.902(5) . ?
Si3 N14 1.747(4) . ?
Si3 C40 1.866(5) . ?
Si3 C41 1.874(5) . ?
Si3 C42 1.879(5) . ?
Si4 N14 1.716(4) . ?
Si4 C37 1.893(5) . ?
Si4 C38 1.871(5) . ?
Si4 C39 1.867(5) . ?
O1 C43 1.473(6) . ?
O1 C46 1.483(5) . ?
N1 N2 1.380(5) . ?
N1 C2 1.338(6) . ?
N2 C4 1.348(5) . ?
N3 N4 1.383(5) . ?
N3 C7 1.340(6) . ?
N4 C9 1.344(6) . ?
N5 N6 1.374(5) . ?
N5 C12 1.339(6) . ?
N6 C14 1.337(6) . ?
N7 N8 1.381(5) . ?
N7 C17 1.351(6) . ?
N8 C19 1.336(6) . ?
N9 N10 1.388(5) . ?
N9 C22 1.350(7) . ?
N10 C24 1.315(6) . ?
N11 N12 1.376(5) . ?
N11 C27 1.377(6) . ?
N12 C29 1.346(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.511(7) . ?
C2 C3 1.381(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(7) . ?
C4 C5 1.504(7) . ?
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 1.486(7) . ?
C7 C8 1.365(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(6) . ?
C9 C10 1.505(7) . ?
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 1.506(7) . ?
C12 C13 1.384(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(6) . ?
C14 C15 1.492(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C17 1.485(7) . ?
C17 C18 1.377(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(7) . ?
C19 C20 1.479(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.481(7) . ?
C22 C23 1.351(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.412(7) . ?
C24 C25 1.502(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.474(7) . ?
C27 C28 1.370(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(7) . ?
C29 C30 1.499(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.531(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.535(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.487(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 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
Se1 Y1 P1 41.79(2) . . ?
Se1 Y1 Se2 78.532(17) . . ?
Se2 Y1 P1 41.38(2) . . ?
N2 Y1 P1 138.34(9) . . ?
N2 Y1 Se1 97.26(9) . . ?
N2 Y1 Se2 165.78(9) . . ?
N2 Y1 N4 74.75(12) . . ?
N4 Y1 P1 109.12(9) . . ?
N4 Y1 Se1 94.53(8) . . ?
N4 Y1 Se2 91.93(8) . . ?
N6 Y1 P1 135.05(9) . . ?
N6 Y1 Se1 167.27(9) . . ?
N6 Y1 Se2 94.84(8) . . ?
N6 Y1 N2 86.53(12) . . ?
N6 Y1 N4 74.68(12) . . ?
N13 Y1 P1 80.82(9) . . ?
N13 Y1 Se1 92.77(9) . . ?
N13 Y1 Se2 96.15(9) . . ?
N13 Y1 N2 97.63(13) . . ?
N13 Y1 N4 170.05(12) . . ?
N13 Y1 N6 98.79(12) . . ?
O1 Y2 Se3 93.60(8) . . ?
O1 Y2 N10 81.55(12) . . ?
O1 Y2 N12 79.23(11) . . ?
N8 Y2 Se3 94.76(10) . . ?
N8 Y2 O1 152.82(11) . . ?
N8 Y2 N10 83.16(13) . . ?
N8 Y2 N12 75.34(12) . . ?
N10 Y2 Se3 163.52(9) . . ?
N10 Y2 N12 76.05(12) . . ?
N12 Y2 Se3 87.59(9) . . ?
N14 Y2 Se3 105.90(9) . . ?
N14 Y2 O1 110.65(12) . . ?
N14 Y2 N8 91.78(12) . . ?
N14 Y2 N10 90.53(12) . . ?
N14 Y2 N12 162.25(13) . . ?
N1 B1 H1 108.1 . . ?
N3 B1 H1 108.1 . . ?
N3 B1 N1 110.4(4) . . ?
N3 B1 N5 109.6(4) . . ?
N5 B1 H1 108.1 . . ?
N5 B1 N1 112.3(4) . . ?
N7 B2 H2 109.0 . . ?
N7 B2 N9 111.8(4) . . ?
N9 B2 H2 109.0 . . ?
N11 B2 H2 109.0 . . ?
N11 B2 N7 107.4(4) . . ?
N11 B2 N9 110.5(4) . . ?
P2 P1 Y1 154.90(6) . . ?
Se1 P1 Y1 60.53(3) . . ?
Se1 P1 P2 103.31(6) . . ?
Se2 P1 Y1 60.98(3) . . ?
Se2 P1 P2 116.30(6) . . ?
Se2 P1 Se1 112.62(5) . . ?
C36 P1 Y1 95.61(15) . . ?
C36 P1 P2 108.30(16) . . ?
C36 P1 Se1 108.54(16) . . ?
C36 P1 Se2 107.49(16) . . ?
P1 P2 Se3 101.20(5) . . ?
C37 P2 P1 97.31(15) . . ?
C37 P2 Se3 103.54(14) . . ?
P1 Se1 Y1 77.68(3) . . ?
P1 Se2 Y1 77.63(3) . . ?
P2 Se3 Y2 95.28(3) . . ?
N13 Si1 C31 115.3(2) . . ?
N13 Si1 C32 112.9(2) . . ?
N13 Si1 C33 112.6(2) . . ?
C31 Si1 C32 103.2(3) . . ?
C31 Si1 C33 102.8(2) . . ?
C32 Si1 C33 109.2(2) . . ?
N13 Si2 C34 115.1(2) . . ?
N13 Si2 C35 113.2(2) . . ?
N13 Si2 C36 115.96(19) . . ?
C34 Si2 C35 106.4(2) . . ?
C34 Si2 C36 100.7(2) . . ?
C35 Si2 C36 104.2(2) . . ?
N14 Si3 C40 116.3(2) . . ?
N14 Si3 C41 111.9(2) . . ?
N14 Si3 C42 114.1(2) . . ?
C40 Si3 C41 103.5(3) . . ?
C40 Si3 C42 102.6(3) . . ?
C41 Si3 C42 107.4(2) . . ?
N14 Si4 C37 111.72(19) . . ?
N14 Si4 C38 116.1(2) . . ?
N14 Si4 C39 114.6(2) . . ?
C38 Si4 C37 102.5(2) . . ?
C39 Si4 C37 103.6(2) . . ?
C39 Si4 C38 106.9(3) . . ?
C43 O1 Y2 127.6(2) . . ?
C43 O1 C46 107.9(3) . . ?
C46 O1 Y2 123.7(3) . . ?
N2 N1 B1 120.9(3) . . ?
C2 N1 B1 129.2(4) . . ?
C2 N1 N2 109.8(4) . . ?
N1 N2 Y1 119.3(2) . . ?
C4 N2 Y1 133.8(3) . . ?
C4 N2 N1 106.1(4) . . ?
N4 N3 B1 120.8(3) . . ?
C7 N3 B1 129.0(4) . . ?
C7 N3 N4 110.1(4) . . ?
N3 N4 Y1 118.0(3) . . ?
C9 N4 Y1 136.1(3) . . ?
C9 N4 N3 105.6(3) . . ?
N6 N5 B1 121.8(3) . . ?
C12 N5 B1 127.9(4) . . ?
C12 N5 N6 109.7(4) . . ?
N5 N6 Y1 117.6(2) . . ?
C14 N6 Y1 133.3(3) . . ?
C14 N6 N5 107.2(3) . . ?
N8 N7 B2 120.4(3) . . ?
C17 N7 B2 129.6(4) . . ?
C17 N7 N8 109.5(4) . . ?
N7 N8 Y2 121.0(3) . . ?
C19 N8 Y2 131.1(3) . . ?
C19 N8 N7 106.5(4) . . ?
N10 N9 B2 121.2(4) . . ?
C22 N9 B2 128.9(4) . . ?
C22 N9 N10 109.8(4) . . ?
N9 N10 Y2 120.9(3) . . ?
C24 N10 Y2 133.3(3) . . ?
C24 N10 N9 105.7(4) . . ?
N12 N11 B2 122.9(3) . . ?
N12 N11 C27 109.2(4) . . ?
C27 N11 B2 127.7(4) . . ?
N11 N12 Y2 116.9(3) . . ?
C29 N12 Y2 133.4(3) . . ?
C29 N12 N11 106.8(3) . . ?
Si1 N13 Y1 121.93(18) . . ?
Si2 N13 Y1 121.48(19) . . ?
Si2 N13 Si1 116.4(2) . . ?
Si3 N14 Y2 128.16(19) . . ?
Si4 N14 Y2 116.96(18) . . ?
Si4 N14 Si3 114.87(19) . . ?
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 . . ?
N1 C2 C1 123.8(4) . . ?
N1 C2 C3 108.1(4) . . ?
C3 C2 C1 128.1(4) . . ?
C2 C3 H3 126.9 . . ?
C4 C3 C2 106.1(4) . . ?
C4 C3 H3 126.9 . . ?
N2 C4 C3 109.9(4) . . ?
N2 C4 C5 120.5(4) . . ?
C3 C4 C5 129.5(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 . . ?
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 123.6(5) . . ?
N3 C7 C8 108.4(4) . . ?
C8 C7 C6 128.1(4) . . ?
C7 C8 H8 127.0 . . ?
C7 C8 C9 105.9(4) . . ?
C9 C8 H8 127.0 . . ?
N4 C9 C8 109.9(4) . . ?
N4 C9 C10 121.7(4) . . ?
C8 C9 C10 128.4(4) . . ?
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 . . ?
N5 C12 C11 123.1(4) . . ?
N5 C12 C13 107.7(4) . . ?
C13 C12 C11 129.1(4) . . ?
C12 C13 H13 126.8 . . ?
C12 C13 C14 106.3(4) . . ?
C14 C13 H13 126.8 . . ?
N6 C14 C13 109.1(4) . . ?
N6 C14 C15 121.2(4) . . ?
C13 C14 C15 129.5(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 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
N7 C17 C16 122.5(5) . . ?
N7 C17 C18 107.7(4) . . ?
C18 C17 C16 129.8(5) . . ?
C17 C18 H18 126.8 . . ?
C17 C18 C19 106.3(4) . . ?
C19 C18 H18 126.8 . . ?
N8 C19 C18 110.0(4) . . ?
N8 C19 C20 121.7(4) . . ?
C18 C19 C20 128.3(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
N9 C22 C21 122.9(5) . . ?
N9 C22 C23 108.2(5) . . ?
C23 C22 C21 128.9(5) . . ?
C22 C23 H23 127.2 . . ?
C22 C23 C24 105.7(5) . . ?
C24 C23 H23 127.2 . . ?
N10 C24 C23 110.6(4) . . ?
N10 C24 C25 122.8(4) . . ?
C23 C24 C25 126.6(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
N11 C27 C26 122.9(5) . . ?
C28 C27 N11 107.3(4) . . ?
C28 C27 C26 129.8(4) . . ?
C27 C28 H28 126.5 . . ?
C27 C28 C29 107.0(4) . . ?
C29 C28 H28 126.5 . . ?
N12 C29 C28 109.7(4) . . ?
N12 C29 C30 123.6(4) . . ?
C28 C29 C30 126.6(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P1 C36 Si2 119.5(2) . . ?
P1 C36 H36A 107.5 . . ?
P1 C36 H36B 107.5 . . ?
Si2 C36 H36A 107.5 . . ?
Si2 C36 H36B 107.5 . . ?
H36A C36 H36B 107.0 . . ?
P2 C37 Si4 115.2(2) . . ?
P2 C37 H37A 108.5 . . ?
P2 C37 H37B 108.5 . . ?
Si4 C37 H37A 108.5 . . ?
Si4 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
Si4 C38 H38A 109.5 . . ?
Si4 C38 H38B 109.5 . . ?
Si4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si4 C39 H39A 109.5 . . ?
Si4 C39 H39B 109.5 . . ?
Si4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si3 C40 H40A 109.5 . . ?
Si3 C40 H40B 109.5 . . ?
Si3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si3 C41 H41A 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C43 H43A 110.6 . . ?
O1 C43 H43B 110.6 . . ?
O1 C43 C44 105.9(4) . . ?
H43A C43 H43B 108.7 . . ?
C44 C43 H43A 110.6 . . ?
C44 C43 H43B 110.6 . . ?
C43 C44 H44A 111.3 . . ?
C43 C44 H44B 111.3 . . ?
C43 C44 C45 102.5(4) . . ?
H44A C44 H44B 109.2 . . ?
C45 C44 H44A 111.3 . . ?
C45 C44 H44B 111.3 . . ?
C44 C45 H45A 111.3 . . ?
C44 C45 H45B 111.3 . . ?
H45A C45 H45B 109.2 . . ?
C46 C45 C44 102.3(4) . . ?
C46 C45 H45A 111.3 . . ?
C46 C45 H45B 111.3 . . ?
O1 C46 C45 105.5(4) . . ?
O1 C46 H46A 110.6 . . ?
O1 C46 H46B 110.6 . . ?
C45 C46 H46A 110.6 . . ?
C45 C46 H46B 110.6 . . ?
H46A C46 H46B 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 P1 C36 Si2 17.4(3) . . . . ?
Y1 N2 C4 C3 170.2(3) . . . . ?
Y1 N2 C4 C5 -10.8(7) . . . . ?
Y1 N4 C9 C8 -175.7(3) . . . . ?
Y1 N4 C9 C10 6.5(6) . . . . ?
Y1 N6 C14 C13 -164.0(3) . . . . ?
Y1 N6 C14 C15 20.2(7) . . . . ?
Y2 O1 C43 C44 166.4(3) . . . . ?
Y2 O1 C46 C45 168.2(3) . . . . ?
Y2 N8 C19 C18 164.6(3) . . . . ?
Y2 N8 C19 C20 -17.9(6) . . . . ?
Y2 N10 C24 C23 -177.0(3) . . . . ?
Y2 N10 C24 C25 4.8(7) . . . . ?
Y2 N12 C29 C28 158.3(3) . . . . ?
Y2 N12 C29 C30 -23.9(6) . . . . ?
B1 N1 N2 Y1 12.2(5) . . . . ?
B1 N1 N2 C4 -176.4(4) . . . . ?
B1 N1 C2 C1 -3.6(8) . . . . ?
B1 N1 C2 C3 175.7(4) . . . . ?
B1 N3 N4 Y1 -4.4(5) . . . . ?
B1 N3 N4 C9 -179.6(4) . . . . ?
B1 N3 C7 C6 0.3(7) . . . . ?
B1 N3 C7 C8 -179.6(4) . . . . ?
B1 N5 N6 Y1 -21.2(5) . . . . ?
B1 N5 N6 C14 172.2(4) . . . . ?
B1 N5 C12 C11 11.9(8) . . . . ?
B1 N5 C12 C13 -171.3(4) . . . . ?
B2 N7 N8 Y2 19.4(5) . . . . ?
B2 N7 N8 C19 -172.8(4) . . . . ?
B2 N7 C17 C16 -8.7(8) . . . . ?
B2 N7 C17 C18 173.3(5) . . . . ?
B2 N9 N10 Y2 0.3(5) . . . . ?
B2 N9 N10 C24 -176.3(4) . . . . ?
B2 N9 C22 C21 -4.8(8) . . . . ?
B2 N9 C22 C23 176.7(4) . . . . ?
B2 N11 N12 Y2 12.5(5) . . . . ?
B2 N11 N12 C29 175.9(4) . . . . ?
B2 N11 C27 C26 5.3(8) . . . . ?
B2 N11 C27 C28 -175.1(4) . . . . ?
P1 P2 C37 Si4 -157.3(2) . . . . ?
P2 P1 C36 Si2 -154.8(2) . . . . ?
Se1 P1 C36 Si2 -43.3(3) . . . . ?
Se2 P1 C36 Si2 78.7(3) . . . . ?
Se3 P2 C37 Si4 99.2(2) . . . . ?
O1 C43 C44 C45 26.3(5) . . . . ?
N1 B1 N3 N4 -59.7(5) . . . . ?
N1 B1 N3 C7 118.6(4) . . . . ?
N1 B1 N5 N6 73.0(5) . . . . ?
N1 B1 N5 C12 -116.8(5) . . . . ?
N1 N2 C4 C3 0.6(5) . . . . ?
N1 N2 C4 C5 179.6(4) . . . . ?
N1 C2 C3 C4 0.0(6) . . . . ?
N2 N1 C2 C1 -178.9(5) . . . . ?
N2 N1 C2 C3 0.4(5) . . . . ?
N3 B1 N1 N2 56.3(5) . . . . ?
N3 B1 N1 C2 -118.5(5) . . . . ?
N3 B1 N5 N6 -50.1(5) . . . . ?
N3 B1 N5 C12 120.1(5) . . . . ?
N3 N4 C9 C8 -1.8(4) . . . . ?
N3 N4 C9 C10 -179.6(4) . . . . ?
N3 C7 C8 C9 0.0(5) . . . . ?
N4 N3 C7 C6 178.8(4) . . . . ?
N4 N3 C7 C8 -1.1(5) . . . . ?
N5 B1 N1 N2 -66.3(5) . . . . ?
N5 B1 N1 C2 118.8(5) . . . . ?
N5 B1 N3 N4 64.5(5) . . . . ?
N5 B1 N3 C7 -117.2(4) . . . . ?
N5 N6 C14 C13 -0.4(5) . . . . ?
N5 N6 C14 C15 -176.2(4) . . . . ?
N5 C12 C13 C14 -0.1(6) . . . . ?
N6 N5 C12 C11 -176.9(5) . . . . ?
N6 N5 C12 C13 -0.1(5) . . . . ?
N7 B2 N9 N10 57.6(6) . . . . ?
N7 B2 N9 C22 -118.5(5) . . . . ?
N7 B2 N11 N12 -69.6(5) . . . . ?
N7 B2 N11 C27 104.1(5) . . . . ?
N7 N8 C19 C18 -1.4(5) . . . . ?
N7 N8 C19 C20 176.0(4) . . . . ?
N7 C17 C18 C19 -2.1(5) . . . . ?
N8 N7 C17 C16 179.3(5) . . . . ?
N8 N7 C17 C18 1.3(5) . . . . ?
N9 B2 N7 N8 -70.4(5) . . . . ?
N9 B2 N7 C17 118.4(5) . . . . ?
N9 B2 N11 N12 52.6(6) . . . . ?
N9 B2 N11 C27 -133.7(4) . . . . ?
N9 N10 C24 C23 -1.0(5) . . . . ?
N9 N10 C24 C25 -179.2(4) . . . . ?
N9 C22 C23 C24 -0.8(6) . . . . ?
N10 N9 C22 C21 178.7(5) . . . . ?
N10 N9 C22 C23 0.2(6) . . . . ?
N11 B2 N7 N8 51.0(5) . . . . ?
N11 B2 N7 C17 -120.3(5) . . . . ?
N11 B2 N9 N10 -62.0(5) . . . . ?
N11 B2 N9 C22 121.9(5) . . . . ?
N11 N12 C29 C28 -1.2(5) . . . . ?
N11 N12 C29 C30 176.7(4) . . . . ?
N11 C27 C28 C29 0.0(5) . . . . ?
N12 N11 C27 C26 179.7(5) . . . . ?
N12 N11 C27 C28 -0.7(5) . . . . ?
N14 Si4 C37 P2 -62.0(3) . . . . ?
C1 C2 C3 C4 179.3(5) . . . . ?
C2 N1 N2 Y1 -172.0(3) . . . . ?
C2 N1 N2 C4 -0.6(5) . . . . ?
C2 C3 C4 N2 -0.4(6) . . . . ?
C2 C3 C4 C5 -179.2(5) . . . . ?
C6 C7 C8 C9 -179.9(5) . . . . ?
C7 N3 N4 Y1 177.0(3) . . . . ?
C7 N3 N4 C9 1.8(4) . . . . ?
C7 C8 C9 N4 1.1(5) . . . . ?
C7 C8 C9 C10 178.8(4) . . . . ?
C11 C12 C13 C14 176.4(5) . . . . ?
C12 N5 N6 Y1 166.9(3) . . . . ?
C12 N5 N6 C14 0.3(5) . . . . ?
C12 C13 C14 N6 0.3(6) . . . . ?
C12 C13 C14 C15 175.6(5) . . . . ?
C16 C17 C18 C19 -179.9(5) . . . . ?
C17 N7 N8 Y2 -167.7(3) . . . . ?
C17 N7 N8 C19 0.1(5) . . . . ?
C17 C18 C19 N8 2.2(5) . . . . ?
C17 C18 C19 C20 -174.9(5) . . . . ?
C21 C22 C23 C24 -179.1(6) . . . . ?
C22 N9 N10 Y2 177.1(3) . . . . ?
C22 N9 N10 C24 0.5(5) . . . . ?
C22 C23 C24 N10 1.2(6) . . . . ?
C22 C23 C24 C25 179.2(5) . . . . ?
C26 C27 C28 C29 179.6(5) . . . . ?
C27 N11 N12 Y2 -162.2(3) . . . . ?
C27 N11 N12 C29 1.2(5) . . . . ?
C27 C28 C29 N12 0.7(5) . . . . ?
C27 C28 C29 C30 -177.0(5) . . . . ?
C31 Si1 N13 Y1 15.9(3) . . . . ?
C31 Si1 N13 Si2 -159.5(2) . . . . ?
C32 Si1 N13 Y1 -102.3(3) . . . . ?
C32 Si1 N13 Si2 82.2(3) . . . . ?
C33 Si1 N13 Y1 133.4(2) . . . . ?
C33 Si1 N13 Si2 -42.0(3) . . . . ?
C34 Si2 N13 Y1 144.3(2) . . . . ?
C34 Si2 N13 Si1 -40.3(3) . . . . ?
C35 Si2 N13 Y1 -93.1(3) . . . . ?
C35 Si2 N13 Si1 82.3(3) . . . . ?
C36 Si2 N13 Y1 27.2(3) . . . . ?
C36 Si2 N13 Si1 -157.4(2) . . . . ?
C37 Si4 N14 Y2 -18.9(3) . . . . ?
C37 Si4 N14 Si3 160.2(2) . . . . ?
C38 Si4 N14 Y2 -135.9(2) . . . . ?
C38 Si4 N14 Si3 43.2(3) . . . . ?
C38 Si4 C37 P2 62.9(3) . . . . ?
C39 Si4 N14 Y2 98.6(3) . . . . ?
C39 Si4 N14 Si3 -82.4(3) . . . . ?
C39 Si4 C37 P2 174.1(3) . . . . ?
C40 Si3 N14 Y2 -17.2(3) . . . . ?
C40 Si3 N14 Si4 163.9(3) . . . . ?
C41 Si3 N14 Y2 -135.7(3) . . . . ?
C41 Si3 N14 Si4 45.3(3) . . . . ?
C42 Si3 N14 Y2 102.0(3) . . . . ?
C42 Si3 N14 Si4 -76.9(3) . . . . ?
C43 O1 C46 C45 -21.0(5) . . . . ?
C43 C44 C45 C46 -38.6(5) . . . . ?
C44 C45 C46 O1 37.0(5) . . . . ?
C46 O1 C43 C44 -3.9(5) . . . . ?

_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 -0.240 0.500 0.500 813.1 22.2 THF
2 0.188 0.018 0.632 24.7 0.0 ?
3 0.812 -0.018 0.368 24.7 0.0 ?


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

data_mo_70724b
_database_code_depnum_ccdc_archive 'CCDC 1879576'
loop_
_audit_author_name
_audit_author_address
'Tian Haiwen' 'Fudan University, chemistry department'
_audit_update_record             
;
2018-11-17 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H102 B2 N16 O2 P2 S2 Si4 Y2'
_chemical_formula_weight         1565.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.934(6)
_cell_length_b                   13.333(6)
_cell_length_c                   14.362(7)
_cell_angle_alpha                90.678(8)
_cell_angle_beta                 101.070(8)
_cell_angle_gamma                114.517(7)
_cell_volume                     2199.9(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2418
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      24.06

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.496
_shelx_estimated_absorpt_T_min   0.774
_shelx_estimated_absorpt_T_max   0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5516
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12924
_diffrn_reflns_av_unetI/netI     0.1176
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.688
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             7597
_reflns_number_gt                5079
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2400P)²+0.5387P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7597
_refine_ls_number_parameters     435
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.1003
_refine_ls_wR_factor_ref         0.3413
_refine_ls_wR_factor_gt          0.3027
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.53460(7) 0.75762(6) 0.72563(6) 0.0194(3) Uani 1 1 d . . . . .
B1 B 0.3676(10) 0.8876(9) 0.7897(8) 0.027(2) Uani 1 1 d . . . . .
H1 H 0.3203 0.9241 0.8090 0.032 Uiso 1 1 calc R U . . .
O1 O 0.6090(6) 0.8486(5) 0.5965(5) 0.0290(15) Uani 1 1 d . . . . .
P1 P 0.5169(2) 0.55745(18) 0.56406(16) 0.0213(5) Uani 1 1 d . . . . .
S1 S 0.3886(2) 0.53740(18) 0.71897(17) 0.0274(6) Uani 1 1 d . . . . .
Si1 Si 0.7952(2) 0.8106(2) 0.89542(18) 0.0262(6) Uani 1 1 d . . . . .
Si2 Si 0.7104(2) 0.61301(19) 0.76314(17) 0.0202(6) Uani 1 1 d . . . . .
N1 N 0.3037(6) 0.8248(6) 0.6881(6) 0.0248(18) Uani 1 1 d . . . . .
N2 N 0.3494(6) 0.7669(6) 0.6421(5) 0.0242(17) Uani 1 1 d . . . . .
N3 N 0.3753(6) 0.8087(6) 0.8627(5) 0.0225(16) Uani 1 1 d . . . . .
N4 N 0.4442(6) 0.7551(6) 0.8589(5) 0.0219(16) Uani 1 1 d . . . . .
N5 N 0.4865(7) 0.9804(6) 0.7822(6) 0.0257(17) Uani 1 1 d . . . . .
N6 N 0.5762(6) 0.9544(6) 0.7645(6) 0.0238(17) Uani 1 1 d . . . . .
N7 N 0.6949(7) 0.7278(6) 0.7970(5) 0.0246(17) Uani 1 1 d . . . . .
N8 N 0.3365(7) 0.3712(6) 0.5836(5) 0.0297(19) Uani 1 1 d . . . . .
C1 C 0.1278(8) 0.8668(9) 0.6649(8) 0.034(2) Uani 1 1 d . . . . .
H1A H 0.0974 0.8323 0.7196 0.051 Uiso 1 1 calc R U . . .
H1B H 0.0629 0.8557 0.6116 0.051 Uiso 1 1 calc R U . . .
H1C H 0.1754 0.9463 0.6827 0.051 Uiso 1 1 calc R U . . .
C2 C 0.2008(8) 0.8151(8) 0.6356(7) 0.027(2) Uani 1 1 d . . . . .
C3 C 0.1753(8) 0.7478(7) 0.5517(7) 0.027(2) Uani 1 1 d . U . . .
H3 H 0.1089 0.7248 0.5007 0.033 Uiso 1 1 calc R U . . .
C4 C 0.2762(8) 0.7212(8) 0.5614(7) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.2903(12) 0.6497(11) 0.4904(8) 0.053(3) Uani 1 1 d . . . . .
H5A H 0.3674 0.6500 0.5094 0.080 Uiso 1 1 calc R U . . .
H5B H 0.2827 0.6777 0.4278 0.080 Uiso 1 1 calc R U . . .
H5C H 0.2302 0.5739 0.4867 0.080 Uiso 1 1 calc R U . . .
C6 C 0.2343(12) 0.8242(12) 0.9537(9) 0.053(3) Uani 1 1 d . . . . .
H6A H 0.2712 0.9054 0.9600 0.080 Uiso 1 1 calc R U . . .
H6B H 0.2110 0.7983 1.0132 0.080 Uiso 1 1 calc R U . . .
H6C H 0.1653 0.7971 0.9012 0.080 Uiso 1 1 calc R U . . .
C7 C 0.3200(9) 0.7806(8) 0.9327(7) 0.032(2) Uani 1 1 d . . . . .
C8 C 0.3535(9) 0.7067(8) 0.9774(7) 0.028(2) Uani 1 1 d . . . . .
H8 H 0.3290 0.6718 1.0316 0.034 Uiso 1 1 calc R U . . .
C9 C 0.4283(8) 0.6915(7) 0.9308(7) 0.026(2) Uani 1 1 d . . . . .
C10 C 0.4908(10) 0.6203(8) 0.9563(7) 0.031(2) Uani 1 1 d . . . . .
H10A H 0.4374 0.5426 0.9353 0.047 Uiso 1 1 calc R U . . .
H10B H 0.5194 0.6292 1.0256 0.047 Uiso 1 1 calc R U . . .
H10C H 0.5566 0.6422 0.9248 0.047 Uiso 1 1 calc R U . . .
C11 C 0.4481(10) 1.1433(8) 0.8147(10) 0.046(3) Uani 1 1 d . . . . .
H11A H 0.3852 1.1283 0.7586 0.069 Uiso 1 1 calc R U . . .
H11B H 0.4946 1.2235 0.8288 0.069 Uiso 1 1 calc R U . . .
H11C H 0.4147 1.1133 0.8695 0.069 Uiso 1 1 calc R U . . .
C12 C 0.5235(9) 1.0902(7) 0.7954(8) 0.034(2) Uani 1 1 d . . . . .
C13 C 0.6350(9) 1.1378(8) 0.7828(8) 0.035(2) Uani 1 1 d . . . . .
H13 H 0.6831 1.2149 0.7866 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6656(8) 1.0505(8) 0.7628(7) 0.029(2) Uani 1 1 d . . . . .
C15 C 0.7787(9) 1.0597(8) 0.7487(8) 0.036(2) Uani 1 1 d . . . . .
H15A H 0.7765 0.9855 0.7423 0.054 Uiso 1 1 calc R U . . .
H15B H 0.8399 1.1041 0.8036 0.054 Uiso 1 1 calc R U . . .
H15C H 0.7950 1.0955 0.6907 0.054 Uiso 1 1 calc R U . . .
C16 C 0.7396(10) 0.9011(9) 0.9534(8) 0.037(3) Uani 1 1 d . . . . .
H16A H 0.7211 0.9477 0.9069 0.055 Uiso 1 1 calc R U . . .
H16B H 0.7995 0.9483 1.0079 0.055 Uiso 1 1 calc R U . . .
H16C H 0.6693 0.8541 0.9754 0.055 Uiso 1 1 calc R U . . .
C17 C 0.9378(10) 0.9081(9) 0.8649(9) 0.047(3) Uani 1 1 d . . . . .
H17A H 0.9946 0.8767 0.8799 0.071 Uiso 1 1 calc R U . . .
H17B H 0.9676 0.9802 0.9022 0.071 Uiso 1 1 calc R U . . .
H17C H 0.9245 0.9177 0.7967 0.071 Uiso 1 1 calc R U . . .
C18 C 0.8325(10) 0.7349(9) 0.9930(8) 0.038(2) Uani 1 1 d . . . . .
H18A H 0.7611 0.6827 1.0106 0.058 Uiso 1 1 calc R U . . .
H18B H 0.8830 0.7876 1.0484 0.058 Uiso 1 1 calc R U . . .
H18C H 0.8732 0.6940 0.9719 0.058 Uiso 1 1 calc R U . . .
C19 C 0.6509(10) 0.4934(8) 0.8353(8) 0.035(2) Uani 1 1 d . . . . .
H19A H 0.6836 0.5185 0.9033 0.053 Uiso 1 1 calc R U . . .
H19B H 0.6722 0.4346 0.8172 0.053 Uiso 1 1 calc R U . . .
H19C H 0.5659 0.4648 0.8229 0.053 Uiso 1 1 calc R U . . .
C20 C 0.8672(9) 0.6418(9) 0.7705(8) 0.037(2) Uani 1 1 d . . . . .
H20A H 0.8903 0.6711 0.7118 0.056 Uiso 1 1 calc R U . . .
H20B H 0.8766 0.5729 0.7784 0.056 Uiso 1 1 calc R U . . .
H20C H 0.9163 0.6962 0.8252 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6481(9) 0.5531(8) 0.6348(6) 0.028(2) Uani 1 1 d . . . . .
H21A H 0.7108 0.5896 0.5999 0.034 Uiso 1 1 calc R U . . .
H21B H 0.6338 0.4741 0.6331 0.034 Uiso 1 1 calc R U . . .
C22 C 0.4007(8) 0.4676(7) 0.6220(6) 0.0198(18) Uani 1 1 d . U . . .
C23 C 0.2437(8) 0.2964(8) 0.6246(7) 0.028(2) Uani 1 1 d . . . . .
C24 C 0.1351(9) 0.2517(10) 0.5691(9) 0.047(3) Uani 1 1 d . . . . .
H24 H 0.1207 0.2760 0.5081 0.057 Uiso 1 1 calc R U . . .
C25 C 0.0438(10) 0.1693(10) 0.6016(11) 0.060(4) Uani 1 1 d . . . . .
H25 H -0.0323 0.1368 0.5623 0.072 Uiso 1 1 calc R U . . .
C26 C 0.0650(12) 0.1359(11) 0.6900(11) 0.057(4) Uani 1 1 d . . . . .
H26 H 0.0035 0.0802 0.7125 0.068 Uiso 1 1 calc R U . . .
C27 C 0.1755(10) 0.1831(8) 0.7465(9) 0.040(3) Uani 1 1 d . . . . .
H27 H 0.1913 0.1595 0.8076 0.048 Uiso 1 1 calc R U . . .
C28 C 0.2615(9) 0.2639(8) 0.7135(7) 0.034(2) Uani 1 1 d . . . . .
H28 H 0.3369 0.2990 0.7539 0.040 Uiso 1 1 calc R U . . .
C29 C 0.7088(10) 0.8459(9) 0.5631(8) 0.040(3) Uani 1 1 d . . . . .
H29A H 0.6895 0.7706 0.5348 0.048 Uiso 1 1 calc R U . . .
H29B H 0.7775 0.8683 0.6165 0.048 Uiso 1 1 calc R U . . .
C30 C 0.7319(13) 0.9254(9) 0.4907(9) 0.050(3) Uani 1 1 d . . . . .
H30 H 0.8037 0.9684 0.4734 0.060 Uiso 1 1 calc R U . . .
C31 C 0.6172(14) 0.9217(13) 0.4519(11) 0.070(4) Uani 1 1 d . U . . .
H31A H 0.5704 0.8566 0.4042 0.084 Uiso 1 1 calc R U . . .
H31B H 0.6246 0.9897 0.4211 0.084 Uiso 1 1 calc R U . . .
C32 C 0.5625(10) 0.9135(10) 0.5343(8) 0.041(3) Uani 1 1 d . . . . .
H32A H 0.5846 0.9877 0.5666 0.049 Uiso 1 1 calc R U . . .
H32B H 0.4766 0.8750 0.5146 0.049 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 N7 2.321(8) . ?
Y1 O1 2.368(6) . ?
Y1 N4 2.421(7) . ?
Y1 N6 2.483(7) . ?
Y1 N2 2.518(7) . ?
Y1 S1 2.742(3) . ?
B1 N3 1.512(13) . ?
B1 N5 1.547(13) . ?
B1 N1 1.564(13) . ?
B1 H1 1.0000 . ?
O1 C32 1.467(12) . ?
O1 C29 1.474(12) . ?
P1 C21 1.827(11) . ?
P1 C22 1.842(9) . ?
P1 P1 2.235(4) 2_666 ?
S1 C22 1.734(8) . ?
Si1 N7 1.723(8) . ?
Si1 C18 1.843(11) . ?
Si1 C16 1.895(9) . ?
Si1 C17 1.902(11) . ?
Si2 N7 1.701(7) . ?
Si2 C19 1.880(10) . ?
Si2 C20 1.882(11) . ?
Si2 C21 1.882(9) . ?
N1 C2 1.351(12) . ?
N1 N2 1.379(10) . ?
N2 C4 1.301(12) . ?
N3 C7 1.313(12) . ?
N3 N4 1.362(10) . ?
N4 C9 1.336(12) . ?
N5 C12 1.336(11) . ?
N5 N6 1.405(10) . ?
N6 C14 1.327(12) . ?
N8 C22 1.251(11) . ?
N8 C23 1.440(12) . ?
C1 C2 1.493(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.393(13) . ?
C3 C4 1.471(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.475(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.523(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.355(14) . ?
C8 C9 1.353(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.491(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.484(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.364(15) . ?
C13 C14 1.419(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.470(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 C24 1.351(15) . ?
C23 C28 1.362(15) . ?
C24 C25 1.402(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.366(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.357(14) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.476(16) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.46(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.475(18) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 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
N7 Y1 O1 97.8(3) . . ?
N7 Y1 N4 101.7(3) . . ?
O1 Y1 N4 149.0(2) . . ?
N7 Y1 N6 109.1(3) . . ?
O1 Y1 N6 75.4(2) . . ?
N4 Y1 N6 75.5(2) . . ?
N7 Y1 N2 173.5(2) . . ?
O1 Y1 N2 84.1(3) . . ?
N4 Y1 N2 79.3(3) . . ?
N6 Y1 N2 77.4(2) . . ?
N7 Y1 S1 91.7(2) . . ?
O1 Y1 S1 125.78(16) . . ?
N4 Y1 S1 77.72(17) . . ?
N6 Y1 S1 148.86(18) . . ?
N2 Y1 S1 82.22(18) . . ?
N3 B1 N5 114.4(8) . . ?
N3 B1 N1 111.6(7) . . ?
N5 B1 N1 108.3(7) . . ?
N3 B1 H1 107.4 . . ?
N5 B1 H1 107.4 . . ?
N1 B1 H1 107.4 . . ?
C32 O1 C29 108.4(8) . . ?
C32 O1 Y1 126.5(6) . . ?
C29 O1 Y1 125.1(6) . . ?
C21 P1 C22 103.6(4) . . ?
C21 P1 P1 100.6(3) . 2_666 ?
C22 P1 P1 99.5(3) . 2_666 ?
C22 S1 Y1 108.2(3) . . ?
N7 Si1 C18 114.8(5) . . ?
N7 Si1 C16 111.8(4) . . ?
C18 Si1 C16 103.8(5) . . ?
N7 Si1 C17 112.5(5) . . ?
C18 Si1 C17 106.7(6) . . ?
C16 Si1 C17 106.5(5) . . ?
N7 Si2 C19 114.5(4) . . ?
N7 Si2 C20 112.3(4) . . ?
C19 Si2 C20 106.2(5) . . ?
N7 Si2 C21 117.4(4) . . ?
C19 Si2 C21 105.4(5) . . ?
C20 Si2 C21 99.6(5) . . ?
C2 N1 N2 111.2(7) . . ?
C2 N1 B1 128.0(7) . . ?
N2 N1 B1 120.8(7) . . ?
C4 N2 N1 106.8(7) . . ?
C4 N2 Y1 133.8(6) . . ?
N1 N2 Y1 119.2(5) . . ?
C7 N3 N4 111.9(8) . . ?
C7 N3 B1 128.0(8) . . ?
N4 N3 B1 120.0(7) . . ?
C9 N4 N3 104.3(7) . . ?
C9 N4 Y1 131.9(6) . . ?
N3 N4 Y1 122.7(5) . . ?
C12 N5 N6 110.2(8) . . ?
C12 N5 B1 129.0(8) . . ?
N6 N5 B1 120.7(7) . . ?
C14 N6 N5 106.2(7) . . ?
C14 N6 Y1 134.1(6) . . ?
N5 N6 Y1 119.2(5) . . ?
Si2 N7 Si1 116.1(5) . . ?
Si2 N7 Y1 121.2(4) . . ?
Si1 N7 Y1 122.3(4) . . ?
C22 N8 C23 121.5(7) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 108.1(8) . . ?
N1 C2 C1 125.0(8) . . ?
C3 C2 C1 126.9(9) . . ?
C2 C3 C4 103.1(8) . . ?
C2 C3 H3 128.4 . . ?
C4 C3 H3 128.4 . . ?
N2 C4 C3 110.7(8) . . ?
N2 C4 C5 124.8(9) . . ?
C3 C4 C5 124.4(9) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 106.3(8) . . ?
N3 C7 C6 124.3(9) . . ?
C8 C7 C6 129.3(9) . . ?
C9 C8 C7 107.5(9) . . ?
C9 C8 H8 126.3 . . ?
C7 C8 H8 126.3 . . ?
N4 C9 C8 110.0(8) . . ?
N4 C9 C10 123.2(8) . . ?
C8 C9 C10 126.8(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 107.5(8) . . ?
N5 C12 C11 123.0(9) . . ?
C13 C12 C11 129.4(9) . . ?
C12 C13 C14 107.1(8) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
N6 C14 C13 108.8(8) . . ?
N6 C14 C15 123.4(8) . . ?
C13 C14 C15 127.7(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C21 Si2 123.2(5) . . ?
P1 C21 H21A 106.5 . . ?
Si2 C21 H21A 106.5 . . ?
P1 C21 H21B 106.5 . . ?
Si2 C21 H21B 106.5 . . ?
H21A C21 H21B 106.5 . . ?
N8 C22 S1 128.9(7) . . ?
N8 C22 P1 118.3(7) . . ?
S1 C22 P1 112.4(4) . . ?
C24 C23 C28 119.1(10) . . ?
C24 C23 N8 117.6(9) . . ?
C28 C23 N8 123.2(9) . . ?
C23 C24 C25 120.0(11) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.6(12) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 119.9(11) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 119.0(11) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C23 122.3(11) . . ?
C27 C28 H28 118.9 . . ?
C23 C28 H28 118.9 . . ?
O1 C29 C30 105.4(9) . . ?
O1 C29 H29A 110.7 . . ?
C30 C29 H29A 110.7 . . ?
O1 C29 H29B 110.7 . . ?
C30 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
C31 C30 C29 102.9(10) . . ?
C31 C30 H30 128.5 . . ?
C29 C30 H30 128.5 . . ?
C30 C31 C32 105.6(12) . . ?
C30 C31 H31A 110.6 . . ?
C32 C31 H31A 110.6 . . ?
C30 C31 H31B 110.6 . . ?
C32 C31 H31B 110.6 . . ?
H31A C31 H31B 108.8 . . ?
O1 C32 C31 103.2(10) . . ?
O1 C32 H32A 111.1 . . ?
C31 C32 H32A 111.1 . . ?
O1 C32 H32B 111.1 . . ?
C31 C32 H32B 111.1 . . ?
H32A C32 H32B 109.1 . . ?

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
N3 B1 N1 C2 114.6(10) . . . . ?
N5 B1 N1 C2 -118.6(10) . . . . ?
N3 B1 N1 N2 -63.1(11) . . . . ?
N5 B1 N1 N2 63.7(10) . . . . ?
C2 N1 N2 C4 0.1(10) . . . . ?
B1 N1 N2 C4 178.1(8) . . . . ?
C2 N1 N2 Y1 -176.0(6) . . . . ?
B1 N1 N2 Y1 2.0(10) . . . . ?
N5 B1 N3 C7 126.9(10) . . . . ?
N1 B1 N3 C7 -109.8(10) . . . . ?
N5 B1 N3 N4 -54.8(10) . . . . ?
N1 B1 N3 N4 68.6(10) . . . . ?
C7 N3 N4 C9 0.1(10) . . . . ?
B1 N3 N4 C9 -178.5(8) . . . . ?
C7 N3 N4 Y1 169.0(6) . . . . ?
B1 N3 N4 Y1 -9.6(10) . . . . ?
N3 B1 N5 C12 -120.9(11) . . . . ?
N1 B1 N5 C12 114.0(11) . . . . ?
N3 B1 N5 N6 55.1(11) . . . . ?
N1 B1 N5 N6 -70.1(10) . . . . ?
C12 N5 N6 C14 -2.9(11) . . . . ?
B1 N5 N6 C14 -179.6(8) . . . . ?
C12 N5 N6 Y1 -175.9(7) . . . . ?
B1 N5 N6 Y1 7.4(10) . . . . ?
C19 Si2 N7 Si1 79.8(6) . . . . ?
C20 Si2 N7 Si1 -41.4(6) . . . . ?
C21 Si2 N7 Si1 -155.9(5) . . . . ?
C19 Si2 N7 Y1 -92.9(6) . . . . ?
C20 Si2 N7 Y1 145.9(5) . . . . ?
C21 Si2 N7 Y1 31.4(6) . . . . ?
C18 Si1 N7 Si2 -40.6(7) . . . . ?
C16 Si1 N7 Si2 -158.6(5) . . . . ?
C17 Si1 N7 Si2 81.7(6) . . . . ?
C18 Si1 N7 Y1 132.0(5) . . . . ?
C16 Si1 N7 Y1 14.1(7) . . . . ?
C17 Si1 N7 Y1 -105.7(6) . . . . ?
N2 N1 C2 C3 0.5(10) . . . . ?
B1 N1 C2 C3 -177.4(9) . . . . ?
N2 N1 C2 C1 179.5(9) . . . . ?
B1 N1 C2 C1 1.6(15) . . . . ?
N1 C2 C3 C4 -0.8(10) . . . . ?
C1 C2 C3 C4 -179.8(9) . . . . ?
N1 N2 C4 C3 -0.6(11) . . . . ?
Y1 N2 C4 C3 174.7(6) . . . . ?
N1 N2 C4 C5 -178.8(10) . . . . ?
Y1 N2 C4 C5 -3.5(16) . . . . ?
C2 C3 C4 N2 0.9(11) . . . . ?
C2 C3 C4 C5 179.1(11) . . . . ?
N4 N3 C7 C8 0.5(11) . . . . ?
B1 N3 C7 C8 178.9(9) . . . . ?
N4 N3 C7 C6 -178.4(10) . . . . ?
B1 N3 C7 C6 0.1(16) . . . . ?
N3 C7 C8 C9 -0.9(11) . . . . ?
C6 C7 C8 C9 177.9(11) . . . . ?
N3 N4 C9 C8 -0.7(10) . . . . ?
Y1 N4 C9 C8 -168.1(6) . . . . ?
N3 N4 C9 C10 -177.7(8) . . . . ?
Y1 N4 C9 C10 14.9(13) . . . . ?
C7 C8 C9 N4 1.0(11) . . . . ?
C7 C8 C9 C10 177.8(10) . . . . ?
N6 N5 C12 C13 2.5(12) . . . . ?
B1 N5 C12 C13 178.9(9) . . . . ?
N6 N5 C12 C11 179.4(10) . . . . ?
B1 N5 C12 C11 -4.2(17) . . . . ?
N5 C12 C13 C14 -1.2(12) . . . . ?
C11 C12 C13 C14 -177.8(11) . . . . ?
N5 N6 C14 C13 2.1(10) . . . . ?
Y1 N6 C14 C13 173.5(7) . . . . ?
N5 N6 C14 C15 178.3(9) . . . . ?
Y1 N6 C14 C15 -10.3(15) . . . . ?
C12 C13 C14 N6 -0.7(12) . . . . ?
C12 C13 C14 C15 -176.7(10) . . . . ?
C22 P1 C21 Si2 -66.3(7) . . . . ?
P1 P1 C21 Si2 -169.0(5) 2_666 . . . ?
N7 Si2 C21 P1 -33.1(8) . . . . ?
C19 Si2 C21 P1 95.7(7) . . . . ?
C20 Si2 C21 P1 -154.4(6) . . . . ?
C23 N8 C22 S1 -6.9(14) . . . . ?
C23 N8 C22 P1 -179.8(7) . . . . ?
Y1 S1 C22 N8 -166.6(8) . . . . ?
Y1 S1 C22 P1 6.6(5) . . . . ?
C21 P1 C22 N8 -101.8(8) . . . . ?
P1 P1 C22 N8 1.7(8) 2_666 . . . ?
C21 P1 C22 S1 84.2(5) . . . . ?
P1 P1 C22 S1 -172.3(4) 2_666 . . . ?
C22 N8 C23 C24 124.1(11) . . . . ?
C22 N8 C23 C28 -60.1(14) . . . . ?
C28 C23 C24 C25 -2.9(17) . . . . ?
N8 C23 C24 C25 173.1(10) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C24 C25 C26 C27 0(2) . . . . ?
C25 C26 C27 C28 1.1(18) . . . . ?
C26 C27 C28 C23 -3.2(16) . . . . ?
C24 C23 C28 C27 4.1(16) . . . . ?
N8 C23 C28 C27 -171.7(9) . . . . ?
C32 O1 C29 C30 9.2(11) . . . . ?
Y1 O1 C29 C30 -172.7(7) . . . . ?
O1 C29 C30 C31 -29.1(12) . . . . ?
C29 C30 C31 C32 38.9(14) . . . . ?
C29 O1 C32 C31 14.3(12) . . . . ?
Y1 O1 C32 C31 -163.7(8) . . . . ?
C30 C31 C32 O1 -33.0(13) . . . . ?

_refine_diff_density_max         1.960
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.230



# SQUEEZE RESULTS (APPEND TO CIF) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.905 416 119 ' '
2 0.085 0.888 0.052 6 1 ' '
3 0.200 0.000 0.847 7 1 ' '
4 0.459 0.697 0.339 15 5 ' '
5 0.500 0.000 0.000 16 2 ' '
6 0.541 0.303 0.661 14 5 ' '
7 0.800 0.000 0.153 7 1 ' '
8 0.915 0.111 0.948 5 1 ' '
_platon_squeeze_details          
; 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_70704a
_database_code_depnum_ccdc_archive 'CCDC 1879577'
loop_
_audit_author_name
_audit_author_address
'Tian Haiwen' 'Fudan University, chemistry department'
_audit_update_record             
;
2018-11-17 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H94 B2 N14 O2 P2 Si4 Y2'
_chemical_formula_weight         1297.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.357(4)
_cell_length_b                   13.6737(18)
_cell_length_c                   16.179(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.458(2)
_cell_angle_gamma                90
_cell_volume                     7289.1(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7825
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.54

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             2728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.737
_shelx_estimated_absorpt_T_min   0.681
_shelx_estimated_absorpt_T_max   0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5915
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19112
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.236
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             6231
_reflns_number_gt                4799
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1800P)²+0.5754P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6231
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.2340
_refine_ls_wR_factor_gt          0.2132
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.57584(2) 0.72660(3) 0.84124(3) 0.0167(2) Uani 1 1 d . . . . .
B1 B 0.64839(19) 0.5414(5) 0.8414(4) 0.0272(14) Uani 1 1 d . . . . .
H1 H 0.6690 0.4896 0.8416 0.033 Uiso 1 1 calc R U . . .
P1 P 0.49155(4) 0.76710(9) 0.81038(9) 0.0188(3) Uani 1 1 d . . . . .
Si1 Si 0.62663(5) 0.95762(11) 0.84461(10) 0.0251(4) Uani 1 1 d . . . . .
Si2 Si 0.54926(4) 0.95418(10) 0.88991(10) 0.0222(4) Uani 1 1 d . . . . .
O1 O 0.56529(11) 0.6859(3) 0.9883(2) 0.0271(9) Uani 1 1 d . . . . .
N1 N 0.63841(12) 0.5938(3) 0.7543(3) 0.0196(9) Uani 1 1 d . . . . .
N2 N 0.61298(13) 0.6742(3) 0.7353(3) 0.0216(10) Uani 1 1 d . . . . .
N3 N 0.66729(13) 0.6139(3) 0.9146(3) 0.0234(10) Uani 1 1 d . . . . .
N4 N 0.64386(13) 0.6854(3) 0.9392(3) 0.0224(10) Uani 1 1 d . . . . .
N5 N 0.61066(13) 0.4913(3) 0.8546(3) 0.0220(10) Uani 1 1 d . . . . .
N6 N 0.57498(12) 0.5425(3) 0.8486(3) 0.0210(10) Uani 1 1 d . . . . .
N7 N 0.58610(13) 0.8927(3) 0.8585(3) 0.0212(10) Uani 1 1 d . . . . .
C1 C 0.6810(2) 0.4907(5) 0.6834(4) 0.0414(15) Uani 1 1 d . . . . .
H1A H 0.7062 0.5006 0.7298 0.062 Uiso 1 1 calc R U . . .
H1B H 0.6870 0.4911 0.6277 0.062 Uiso 1 1 calc R U . . .
H1C H 0.6690 0.4278 0.6915 0.062 Uiso 1 1 calc R U . . .
C2 C 0.65160(16) 0.5719(4) 0.6854(4) 0.0285(13) Uani 1 1 d . . . . .
C3 C 0.63574(17) 0.6382(4) 0.6216(4) 0.0311(13) Uani 1 1 d . . . . .
H3 H 0.6396 0.6406 0.5658 0.037 Uiso 1 1 calc R U . . .
C4 C 0.61239(18) 0.7023(4) 0.6568(4) 0.0284(13) Uani 1 1 d . . . . .
C5 C 0.5903(2) 0.7910(5) 0.6126(5) 0.0420(17) Uani 1 1 d . . . . .
H5A H 0.5650 0.7708 0.5706 0.063 Uiso 1 1 calc R U . . .
H5B H 0.6074 0.8257 0.5829 0.063 Uiso 1 1 calc R U . . .
H5C H 0.5841 0.8343 0.6555 0.063 Uiso 1 1 calc R U . . .
C6 C 0.73846(19) 0.5489(5) 0.9570(5) 0.0460(18) Uani 1 1 d . . . . .
H6A H 0.7322 0.4812 0.9685 0.069 Uiso 1 1 calc R U . . .
H6B H 0.7642 0.5683 0.9979 0.069 Uiso 1 1 calc R U . . .
H6C H 0.7407 0.5540 0.8981 0.069 Uiso 1 1 calc R U . . .
C7 C 0.70492(16) 0.6157(4) 0.9672(4) 0.0313(13) Uani 1 1 d . . . . .
C8 C 0.70782(17) 0.6886(4) 1.0288(4) 0.0326(14) Uani 1 1 d . . . . .
H8 H 0.7311 0.7068 1.0739 0.039 Uiso 1 1 calc R U . . .
C9 C 0.66906(18) 0.7290(4) 1.0097(4) 0.0264(13) Uani 1 1 d . . . . .
C10 C 0.65486(18) 0.8066(5) 1.0569(4) 0.0315(13) Uani 1 1 d . . . . .
H10A H 0.6320 0.8410 1.0175 0.047 Uiso 1 1 calc R U . . .
H10B H 0.6770 0.8529 1.0804 0.047 Uiso 1 1 calc R U . . .
H10C H 0.6461 0.7777 1.1041 0.047 Uiso 1 1 calc R U . . .
C11 C 0.6375(2) 0.3198(4) 0.8784(5) 0.0414(16) Uani 1 1 d . . . . .
H11A H 0.6437 0.3131 0.8232 0.062 Uiso 1 1 calc R U . . .
H11B H 0.6279 0.2570 0.8944 0.062 Uiso 1 1 calc R U . . .
H11C H 0.6620 0.3398 0.9230 0.062 Uiso 1 1 calc R U . . .
C12 C 0.60501(17) 0.3958(4) 0.8704(4) 0.0285(13) Uani 1 1 d . . . . .
C13 C 0.56585(17) 0.3844(4) 0.8742(4) 0.0283(13) Uani 1 1 d . . . . .
H13 H 0.5533 0.3252 0.8835 0.034 Uiso 1 1 calc R U . . .
C14 C 0.54821(17) 0.4774(4) 0.8615(3) 0.0238(12) Uani 1 1 d . . . . .
C15 C 0.50663(18) 0.5059(4) 0.8631(4) 0.0321(13) Uani 1 1 d . . . . .
H15A H 0.5042 0.5773 0.8607 0.048 Uiso 1 1 calc R U . . .
H15B H 0.5017 0.4820 0.9163 0.048 Uiso 1 1 calc R U . . .
H15C H 0.4867 0.4772 0.8133 0.048 Uiso 1 1 calc R U . . .
C16 C 0.66827(18) 0.8785(5) 0.8276(4) 0.0378(15) Uani 1 1 d . . . . .
H16A H 0.6791 0.8371 0.8784 0.057 Uiso 1 1 calc R U . . .
H16B H 0.6900 0.9199 0.8187 0.057 Uiso 1 1 calc R U . . .
H16C H 0.6575 0.8371 0.7768 0.057 Uiso 1 1 calc R U . . .
C17 C 0.65181(17) 1.0389(4) 0.9398(4) 0.0325(13) Uani 1 1 d . . . . .
H17A H 0.6316 1.0835 0.9513 0.049 Uiso 1 1 calc R U . . .
H17B H 0.6735 1.0769 0.9266 0.049 Uiso 1 1 calc R U . . .
H17C H 0.6633 0.9983 0.9908 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6133(2) 1.0417(5) 0.7487(4) 0.0414(16) Uani 1 1 d . . . . .
H18A H 0.5920 1.0117 0.7020 0.062 Uiso 1 1 calc R U . . .
H18B H 0.6375 1.0531 0.7291 0.062 Uiso 1 1 calc R U . . .
H18C H 0.6035 1.1041 0.7649 0.062 Uiso 1 1 calc R U . . .
C19 C 0.56272(17) 0.9601(4) 1.0120(3) 0.0305(13) Uani 1 1 d . . . . .
H19A H 0.5698 0.8945 1.0360 0.046 Uiso 1 1 calc R U . . .
H19B H 0.5394 0.9848 1.0293 0.046 Uiso 1 1 calc R U . . .
H19C H 0.5859 1.0039 1.0338 0.046 Uiso 1 1 calc R U . . .
C20 C 0.54168(19) 1.0882(4) 0.8562(5) 0.0423(16) Uani 1 1 d . . . . .
H20A H 0.5657 1.1260 0.8870 0.063 Uiso 1 1 calc R U . . .
H20B H 0.5177 1.1140 0.8704 0.063 Uiso 1 1 calc R U . . .
H20C H 0.5377 1.0936 0.7940 0.063 Uiso 1 1 calc R U . . .
C21 C 0.49676(16) 0.8969(4) 0.8482(4) 0.0236(11) Uani 1 1 d . . . . .
H21A H 0.4833 0.9023 0.8946 0.028 Uiso 1 1 calc R U . . .
H21B H 0.4810 0.9378 0.7997 0.028 Uiso 1 1 calc R U . . .
C22 C 0.58461(19) 0.6072(4) 1.0448(4) 0.0338(14) Uani 1 1 d . . . . .
H22A H 0.6127 0.5971 1.0415 0.041 Uiso 1 1 calc R U . . .
H22B H 0.5693 0.5455 1.0282 0.041 Uiso 1 1 calc R U . . .
C23 C 0.58487(19) 0.6374(5) 1.1357(4) 0.0377(15) Uani 1 1 d . . . . .
H23A H 0.6113 0.6663 1.1674 0.045 Uiso 1 1 calc R U . . .
H23B H 0.5791 0.5809 1.1687 0.045 Uiso 1 1 calc R U . . .
C24 C 0.5499(2) 0.7155(4) 1.1192(4) 0.0347(15) Uani 1 1 d . . . . .
H24A H 0.5296 0.6975 1.1494 0.042 Uiso 1 1 calc R U . . .
H24B H 0.5609 0.7811 1.1389 0.042 Uiso 1 1 calc R U . . .
C25 C 0.53133(19) 0.7137(4) 1.0220(4) 0.0290(13) Uani 1 1 d . . . . .
H25A H 0.5091 0.6651 1.0054 0.035 Uiso 1 1 calc R U . . .
H25B H 0.5205 0.7788 1.0003 0.035 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 N7 2.303(4) . ?
Y1 N4 2.489(4) . ?
Y1 N2 2.513(4) . ?
Y1 N6 2.520(5) . ?
Y1 O1 2.567(4) . ?
Y1 P1 2.8501(14) . ?
Y1 P1 2.9097(15) 2_656 ?
B1 N1 1.530(8) . ?
B1 N5 1.533(8) . ?
B1 N3 1.540(8) . ?
P1 C21 1.869(5) . ?
P1 P1 2.190(3) 2_656 ?
P1 Y1 2.9097(15) 2_656 ?
Si1 N7 1.720(4) . ?
Si1 C16 1.875(6) . ?
Si1 C18 1.881(6) . ?
Si1 C17 1.898(6) . ?
Si2 N7 1.712(4) . ?
Si2 C19 1.898(6) . ?
Si2 C21 1.906(5) . ?
Si2 C20 1.909(6) . ?
O1 C22 1.446(7) . ?
O1 C25 1.471(7) . ?
N1 C2 1.351(7) . ?
N1 N2 1.384(6) . ?
N2 C4 1.322(7) . ?
N3 C7 1.331(7) . ?
N3 N4 1.394(6) . ?
N4 C9 1.359(7) . ?
N5 C12 1.355(7) . ?
N5 N6 1.391(6) . ?
N6 C14 1.339(7) . ?
C1 C2 1.508(8) . ?
C2 C3 1.365(8) . ?
C3 C4 1.413(8) . ?
C4 C5 1.500(9) . ?
C6 C7 1.515(8) . ?
C7 C8 1.394(9) . ?
C8 C9 1.393(8) . ?
C9 C10 1.469(8) . ?
C11 C12 1.503(8) . ?
C12 C13 1.373(8) . ?
C13 C14 1.398(8) . ?
C14 C15 1.488(8) . ?
C22 C23 1.526(8) . ?
C23 C24 1.574(9) . ?
C24 C25 1.520(9) . ?

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
N7 Y1 N4 93.57(15) . . ?
N7 Y1 N2 105.90(14) . . ?
N4 Y1 N2 78.65(14) . . ?
N7 Y1 N6 169.25(15) . . ?
N4 Y1 N6 76.42(13) . . ?
N2 Y1 N6 76.27(14) . . ?
N7 Y1 O1 99.08(14) . . ?
N4 Y1 O1 73.40(13) . . ?
N2 Y1 O1 143.37(13) . . ?
N6 Y1 O1 74.54(13) . . ?
N7 Y1 P1 86.71(11) . . ?
N4 Y1 P1 151.62(10) . . ?
N2 Y1 P1 128.53(10) . . ?
N6 Y1 P1 100.22(10) . . ?
O1 Y1 P1 78.53(9) . . ?
N7 Y1 P1 88.43(11) . 2_656 ?
N4 Y1 P1 163.63(10) . 2_656 ?
N2 Y1 P1 85.17(10) . 2_656 ?
N6 Y1 P1 102.28(10) . 2_656 ?
O1 Y1 P1 122.35(9) . 2_656 ?
P1 Y1 P1 44.69(5) . 2_656 ?
N1 B1 N5 111.0(5) . . ?
N1 B1 N3 110.0(4) . . ?
N5 B1 N3 111.7(5) . . ?
C21 P1 P1 105.47(18) . 2_656 ?
C21 P1 Y1 97.40(17) . . ?
P1 P1 Y1 69.10(7) 2_656 . ?
C21 P1 Y1 115.85(18) . 2_656 ?
P1 P1 Y1 66.22(7) 2_656 2_656 ?
Y1 P1 Y1 129.57(5) . 2_656 ?
N7 Si1 C16 113.6(2) . . ?
N7 Si1 C18 114.0(3) . . ?
C16 Si1 C18 104.4(3) . . ?
N7 Si1 C17 113.3(3) . . ?
C16 Si1 C17 105.4(3) . . ?
C18 Si1 C17 105.1(3) . . ?
N7 Si2 C19 110.3(2) . . ?
N7 Si2 C21 113.4(2) . . ?
C19 Si2 C21 108.3(3) . . ?
N7 Si2 C20 116.1(3) . . ?
C19 Si2 C20 103.3(3) . . ?
C21 Si2 C20 104.8(3) . . ?
C22 O1 C25 103.2(4) . . ?
C22 O1 Y1 125.9(3) . . ?
C25 O1 Y1 128.5(3) . . ?
C2 N1 N2 109.3(4) . . ?
C2 N1 B1 128.0(5) . . ?
N2 N1 B1 122.7(4) . . ?
C4 N2 N1 106.3(4) . . ?
C4 N2 Y1 134.4(4) . . ?
N1 N2 Y1 119.0(3) . . ?
C7 N3 N4 109.9(4) . . ?
C7 N3 B1 128.7(5) . . ?
N4 N3 B1 121.3(4) . . ?
C9 N4 N3 105.4(4) . . ?
C9 N4 Y1 134.1(4) . . ?
N3 N4 Y1 119.4(3) . . ?
C12 N5 N6 109.1(4) . . ?
C12 N5 B1 128.9(5) . . ?
N6 N5 B1 121.9(4) . . ?
C14 N6 N5 106.6(4) . . ?
C14 N6 Y1 133.6(4) . . ?
N5 N6 Y1 119.0(3) . . ?
Si2 N7 Si1 118.6(3) . . ?
Si2 N7 Y1 114.8(2) . . ?
Si1 N7 Y1 126.5(2) . . ?
N1 C2 C3 108.8(5) . . ?
N1 C2 C1 124.4(5) . . ?
C3 C2 C1 126.8(5) . . ?
C2 C3 C4 105.0(5) . . ?
N2 C4 C3 110.5(5) . . ?
N2 C4 C5 124.1(5) . . ?
C3 C4 C5 125.4(5) . . ?
N3 C7 C8 109.3(5) . . ?
N3 C7 C6 123.4(5) . . ?
C8 C7 C6 127.3(5) . . ?
C9 C8 C7 104.7(5) . . ?
N4 C9 C8 110.7(5) . . ?
N4 C9 C10 121.8(5) . . ?
C8 C9 C10 127.5(6) . . ?
N5 C12 C13 108.2(5) . . ?
N5 C12 C11 122.7(5) . . ?
C13 C12 C11 129.0(5) . . ?
C12 C13 C14 106.2(5) . . ?
N6 C14 C13 109.9(5) . . ?
N6 C14 C15 122.3(5) . . ?
C13 C14 C15 127.9(5) . . ?
P1 C21 Si2 120.0(3) . . ?
O1 C22 C23 106.5(5) . . ?
C22 C23 C24 103.0(5) . . ?
C25 C24 C23 104.0(5) . . ?
O1 C25 C24 104.1(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
N5 B1 N1 C2 -113.2(6) . . . . ?
N3 B1 N1 C2 122.7(5) . . . . ?
N5 B1 N1 N2 66.5(6) . . . . ?
N3 B1 N1 N2 -57.7(6) . . . . ?
C2 N1 N2 C4 -2.4(6) . . . . ?
B1 N1 N2 C4 177.8(5) . . . . ?
C2 N1 N2 Y1 173.2(3) . . . . ?
B1 N1 N2 Y1 -6.5(6) . . . . ?
N1 B1 N3 C7 -113.2(6) . . . . ?
N5 B1 N3 C7 123.0(6) . . . . ?
N1 B1 N3 N4 72.6(6) . . . . ?
N5 B1 N3 N4 -51.2(6) . . . . ?
C7 N3 N4 C9 -0.9(6) . . . . ?
B1 N3 N4 C9 174.3(5) . . . . ?
C7 N3 N4 Y1 168.4(4) . . . . ?
B1 N3 N4 Y1 -16.4(6) . . . . ?
N1 B1 N5 C12 122.8(6) . . . . ?
N3 B1 N5 C12 -114.0(6) . . . . ?
N1 B1 N5 N6 -55.1(6) . . . . ?
N3 B1 N5 N6 68.1(6) . . . . ?
C12 N5 N6 C14 0.4(6) . . . . ?
B1 N5 N6 C14 178.7(5) . . . . ?
C12 N5 N6 Y1 171.1(3) . . . . ?
B1 N5 N6 Y1 -10.6(6) . . . . ?
C19 Si2 N7 Si1 -88.7(3) . . . . ?
C21 Si2 N7 Si1 149.7(3) . . . . ?
C20 Si2 N7 Si1 28.3(4) . . . . ?
C19 Si2 N7 Y1 90.4(3) . . . . ?
C21 Si2 N7 Y1 -31.2(3) . . . . ?
C20 Si2 N7 Y1 -152.6(3) . . . . ?
C16 Si1 N7 Si2 170.8(3) . . . . ?
C18 Si1 N7 Si2 -69.7(4) . . . . ?
C17 Si1 N7 Si2 50.5(4) . . . . ?
C16 Si1 N7 Y1 -8.2(4) . . . . ?
C18 Si1 N7 Y1 111.3(3) . . . . ?
C17 Si1 N7 Y1 -128.5(3) . . . . ?
N2 N1 C2 C3 1.1(6) . . . . ?
B1 N1 C2 C3 -179.2(5) . . . . ?
N2 N1 C2 C1 177.8(5) . . . . ?
B1 N1 C2 C1 -2.5(9) . . . . ?
N1 C2 C3 C4 0.6(7) . . . . ?
C1 C2 C3 C4 -176.0(6) . . . . ?
N1 N2 C4 C3 2.8(6) . . . . ?
Y1 N2 C4 C3 -171.8(4) . . . . ?
N1 N2 C4 C5 -176.4(6) . . . . ?
Y1 N2 C4 C5 8.9(9) . . . . ?
C2 C3 C4 N2 -2.2(7) . . . . ?
C2 C3 C4 C5 177.0(6) . . . . ?
N4 N3 C7 C8 0.1(6) . . . . ?
B1 N3 C7 C8 -174.7(5) . . . . ?
N4 N3 C7 C6 -178.5(6) . . . . ?
B1 N3 C7 C6 6.8(10) . . . . ?
N3 C7 C8 C9 0.8(7) . . . . ?
C6 C7 C8 C9 179.2(6) . . . . ?
N3 N4 C9 C8 1.4(6) . . . . ?
Y1 N4 C9 C8 -165.6(4) . . . . ?
N3 N4 C9 C10 -177.6(5) . . . . ?
Y1 N4 C9 C10 15.4(8) . . . . ?
C7 C8 C9 N4 -1.4(7) . . . . ?
C7 C8 C9 C10 177.6(6) . . . . ?
N6 N5 C12 C13 0.4(6) . . . . ?
B1 N5 C12 C13 -177.7(5) . . . . ?
N6 N5 C12 C11 178.6(5) . . . . ?
B1 N5 C12 C11 0.4(9) . . . . ?
N5 C12 C13 C14 -1.0(6) . . . . ?
C11 C12 C13 C14 -179.0(6) . . . . ?
N5 N6 C14 C13 -1.1(6) . . . . ?
Y1 N6 C14 C13 -169.8(4) . . . . ?
N5 N6 C14 C15 177.7(5) . . . . ?
Y1 N6 C14 C15 9.0(8) . . . . ?
C12 C13 C14 N6 1.3(6) . . . . ?
C12 C13 C14 C15 -177.4(6) . . . . ?
P1 P1 C21 Si2 -70.4(3) 2_656 . . . ?
Y1 P1 C21 Si2 -0.1(3) . . . . ?
Y1 P1 C21 Si2 -141.0(2) 2_656 . . . ?
C25 O1 C22 C23 -41.1(6) . . . . ?
Y1 O1 C22 C23 155.2(4) . . . . ?
O1 C22 C23 C24 21.6(6) . . . . ?
C22 C23 C24 C25 5.1(6) . . . . ?
C22 O1 C25 C24 44.0(5) . . . . ?
Y1 O1 C25 C24 -152.9(3) . . . . ?
C23 C24 C25 O1 -29.6(6) . . . . ?

_refine_diff_density_max         1.154
_refine_diff_density_min         -1.565
_refine_diff_density_rms         0.202



loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.027 0.196 763 175 ' '
2 0.750 0.009 0.238 763 175 ' '
3 0.000 0.236 0.250 10 0 ' '
4 0.500 0.264 0.750 10 0 ' '
5 0.500 0.736 0.250 10 0 ' '
6 0.000 0.764 0.750 10 0 ' '
_platon_squeeze_details          
; 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_71127ba
_database_code_depnum_ccdc_archive 'CCDC 1879582'
_audit_update_record             
;
2024-02-05 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2024-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H86 B2 N14 O2 P2 Si4 Y2'
_chemical_formula_sum            'C47 H86 B2 N14 O2 P2 Si4 Y2'
_chemical_formula_weight         1253.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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                   18.2262(19)
_cell_length_b                   27.133(3)
_cell_length_c                   17.7123(19)
_cell_angle_alpha                90
_cell_angle_beta                 113.322(2)
_cell_angle_gamma                90
_cell_volume                     8043.7(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7246
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      23.68
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.667
_exptl_absorpt_coefficient_mu    1.572
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       orange
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48589
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         1.460
_diffrn_ambient_temperature      203.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9651
_reflns_number_total             14232
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         14232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0616P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1107
_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), B2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C40(H40A,
 H40B), C46(H46A,H46B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C18(H18), C23(H23), C28(H28)
2.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), C16(H16A,H16B,H16C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C30(H30A,
 H30B,H30C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.10241(2) 0.21686(2) 0.36345(2) 0.02564(9) Uani 1 1 d . . . . .
Y2 Y 0.46150(2) 0.16465(2) 0.38444(2) 0.02533(9) Uani 1 1 d . . . . .
B1 B -0.0815(2) 0.24704(15) 0.2039(3) 0.0314(9) Uani 1 1 d . . . . .
H1 H -0.133590 0.254451 0.158774 0.038 Uiso 1 1 calc R . . . .
B2 B 0.6006(2) 0.07044(15) 0.4370(3) 0.0319(9) Uani 1 1 d . . . . .
H2 H 0.641495 0.044121 0.452203 0.038 Uiso 1 1 calc R . . . .
P1 P 0.32970(5) 0.15306(4) 0.43660(6) 0.0334(2) Uani 1 1 d . . . . .
P2 P 0.30678(5) 0.19293(3) 0.27347(5) 0.0290(2) Uani 1 1 d . . . . .
Si1 Si 0.03768(6) 0.09714(4) 0.40025(7) 0.0365(2) Uani 1 1 d . . . . .
Si2 Si 0.19679(5) 0.12851(4) 0.51163(6) 0.0315(2) Uani 1 1 d . . . . .
Si3 Si 0.59087(5) 0.26872(3) 0.43339(6) 0.0307(2) Uani 1 1 d . . . . .
Si4 Si 0.41585(5) 0.28650(3) 0.35480(6) 0.0312(2) Uani 1 1 d . . . . .
O1 O 0.21999(12) 0.22316(8) 0.36279(14) 0.0320(6) Uani 1 1 d . . . . .
O2 O 0.13699(14) 0.28129(8) 0.46454(15) 0.0375(6) Uani 1 1 d . . . . .
N1 N -0.02555(15) 0.29087(10) 0.21415(17) 0.0297(7) Uani 1 1 d . . . . .
N2 N 0.05346(15) 0.28897(10) 0.26936(17) 0.0299(7) Uani 1 1 d . . . . .
N3 N -0.09483(15) 0.23995(10) 0.28465(17) 0.0295(6) Uani 1 1 d . . . . .
N4 N -0.03112(15) 0.23367(10) 0.35936(17) 0.0298(7) Uani 1 1 d . . . . .
N5 N -0.04661(15) 0.20062(10) 0.18112(17) 0.0293(6) Uani 1 1 d . . . . .
N6 N 0.02970(14) 0.18384(10) 0.22946(17) 0.0293(6) Uani 1 1 d . . . . .
N7 N 0.51710(15) 0.04669(9) 0.39727(17) 0.0273(6) Uani 1 1 d . . . . .
N8 N 0.44878(15) 0.07483(10) 0.35907(17) 0.0300(7) Uani 1 1 d . . . . .
N9 N 0.60963(15) 0.09959(10) 0.51500(17) 0.0302(7) Uani 1 1 d . . . . .
N10 N 0.55424(15) 0.13432(9) 0.51433(17) 0.0292(6) Uani 1 1 d . . . . .
N11 N 0.61308(15) 0.10560(10) 0.37213(18) 0.0324(7) Uani 1 1 d . . . . .
N12 N 0.55618(16) 0.13957(10) 0.32986(18) 0.0324(7) Uani 1 1 d . . . . .
N13 N 0.11149(15) 0.14165(10) 0.42615(17) 0.0292(6) Uani 1 1 d . . . . .
N14 N 0.49554(15) 0.24591(10) 0.38833(17) 0.0284(6) Uani 1 1 d . . . . .
C1 C -0.1211(2) 0.34809(16) 0.1111(3) 0.0526(11) Uani 1 1 d . . . . .
H1A H -0.137000 0.324152 0.066844 0.079 Uiso 1 1 calc GR . . . .
H1B H -0.119235 0.380633 0.089241 0.079 Uiso 1 1 calc GR . . . .
H1C H -0.159421 0.347989 0.136548 0.079 Uiso 1 1 calc GR . . . .
C2 C -0.0398(2) 0.33494(14) 0.1742(2) 0.0355(9) Uani 1 1 d . . . . .
C3 C 0.0291(2) 0.36154(13) 0.2035(2) 0.0379(9) Uani 1 1 d . . . . .
H3 H 0.036623 0.393522 0.187447 0.045 Uiso 1 1 calc R . . . .
C4 C 0.0866(2) 0.33213(13) 0.2622(2) 0.0325(8) Uani 1 1 d . . . . .
C5 C 0.1721(2) 0.34337(13) 0.3114(2) 0.0360(9) Uani 1 1 d . . . . .
H5A H 0.176105 0.369582 0.350115 0.054 Uiso 1 1 calc GR . . . .
H5B H 0.197362 0.353744 0.275076 0.054 Uiso 1 1 calc GR . . . .
H5C H 0.198674 0.314123 0.341278 0.054 Uiso 1 1 calc GR . . . .
C6 C -0.2437(2) 0.24690(16) 0.2275(2) 0.0489(11) Uani 1 1 d . . . . .
H6A H -0.284982 0.245643 0.249049 0.073 Uiso 1 1 calc GR . . . .
H6B H -0.252312 0.220693 0.187634 0.073 Uiso 1 1 calc GR . . . .
H6C H -0.245690 0.278500 0.201137 0.073 Uiso 1 1 calc GR . . . .
C7 C -0.16439(19) 0.24058(13) 0.2957(2) 0.0357(9) Uani 1 1 d . . . . .
C8 C -0.1450(2) 0.23438(14) 0.3783(2) 0.0399(9) Uani 1 1 d . . . . .
H8 H -0.180979 0.233206 0.404331 0.048 Uiso 1 1 calc R . . . .
C9 C -0.0627(2) 0.23015(13) 0.4162(2) 0.0341(8) Uani 1 1 d . . . . .
C10 C -0.0115(2) 0.22084(15) 0.5040(2) 0.0472(10) Uani 1 1 d . . . . .
H10A H 0.044188 0.220829 0.511401 0.071 Uiso 1 1 calc GR . . . .
H10B H -0.024946 0.189085 0.520186 0.071 Uiso 1 1 calc GR . . . .
H10C H -0.020172 0.246503 0.537644 0.071 Uiso 1 1 calc GR . . . .
C11 C -0.1609(2) 0.17787(16) 0.0507(3) 0.0533(11) Uani 1 1 d . . . . .
H11A H -0.199499 0.175416 0.075694 0.080 Uiso 1 1 calc GR . . . .
H11B H -0.171715 0.152521 0.009049 0.080 Uiso 1 1 calc GR . . . .
H11C H -0.165087 0.210061 0.025497 0.080 Uiso 1 1 calc GR . . . .
C12 C -0.07885(19) 0.17114(14) 0.1149(2) 0.0367(9) Uani 1 1 d . . . . .
C13 C -0.02339(19) 0.13555(13) 0.1183(2) 0.0377(9) Uani 1 1 d . . . . .
H13 H -0.029348 0.110491 0.079656 0.045 Uiso 1 1 calc R . . . .
C14 C 0.04307(19) 0.14440(13) 0.1906(2) 0.0328(8) Uani 1 1 d . . . . .
C15 C 0.12153(19) 0.11767(14) 0.2248(2) 0.0408(9) Uani 1 1 d . . . . .
H15A H 0.160743 0.135744 0.211494 0.061 Uiso 1 1 calc GR . . . .
H15B H 0.114979 0.084927 0.201067 0.061 Uiso 1 1 calc GR . . . .
H15C H 0.139579 0.115059 0.284073 0.061 Uiso 1 1 calc GR . . . .
C16 C 0.5580(2) -0.04165(14) 0.4212(3) 0.0676(15) Uani 1 1 d . . . . .
H16A H 0.594013 -0.042906 0.393008 0.101 Uiso 1 1 calc GR . . . .
H16B H 0.529953 -0.072811 0.414184 0.101 Uiso 1 1 calc GR . . . .
H16C H 0.588346 -0.035608 0.479265 0.101 Uiso 1 1 calc GR . . . .
C17 C 0.4997(2) -0.00160(12) 0.3864(2) 0.0349(9) Uani 1 1 d . . . . .
C18 C 0.4186(2) -0.00516(12) 0.3387(2) 0.0385(9) Uani 1 1 d . . . . .
H18 H 0.389044 -0.034320 0.320117 0.046 Uiso 1 1 calc R . . . .
C19 C 0.38944(19) 0.04243(12) 0.3239(2) 0.0336(8) Uani 1 1 d . . . . .
C20 C 0.3055(2) 0.05849(14) 0.2747(3) 0.0514(11) Uani 1 1 d . . . . .
H20A H 0.281646 0.070426 0.311415 0.077 Uiso 1 1 calc GR . . . .
H20B H 0.274796 0.030791 0.243286 0.077 Uiso 1 1 calc GR . . . .
H20C H 0.305572 0.084675 0.237436 0.077 Uiso 1 1 calc GR . . . .
C21 C 0.7338(2) 0.05899(14) 0.6133(3) 0.0510(11) Uani 1 1 d . . . . .
H21A H 0.712516 0.025775 0.607315 0.076 Uiso 1 1 calc GR . . . .
H21B H 0.771051 0.064162 0.669637 0.076 Uiso 1 1 calc GR . . . .
H21C H 0.761175 0.063487 0.576678 0.076 Uiso 1 1 calc GR . . . .
C22 C 0.6670(2) 0.09517(13) 0.5921(2) 0.0387(9) Uani 1 1 d . . . . .
C23 C 0.6479(2) 0.12731(13) 0.6409(2) 0.0421(9) Uani 1 1 d . . . . .
H23 H 0.677154 0.132719 0.697313 0.050 Uiso 1 1 calc R . . . .
C24 C 0.5772(2) 0.15049(13) 0.5916(2) 0.0346(8) Uani 1 1 d . . . . .
C25 C 0.5298(2) 0.18852(15) 0.6124(2) 0.0492(10) Uani 1 1 d . . . . .
H25A H 0.519832 0.216055 0.574688 0.074 Uiso 1 1 calc GR . . . .
H25B H 0.559186 0.199904 0.668197 0.074 Uiso 1 1 calc GR . . . .
H25C H 0.479237 0.174472 0.607832 0.074 Uiso 1 1 calc GR . . . .
C26 C 0.7418(3) 0.07089(19) 0.3747(3) 0.0797(17) Uani 1 1 d . . . . .
H26A H 0.779979 0.084451 0.425797 0.120 Uiso 1 1 calc GR . . . .
H26B H 0.766352 0.068405 0.335230 0.120 Uiso 1 1 calc GR . . . .
H26C H 0.725311 0.038408 0.384708 0.120 Uiso 1 1 calc GR . . . .
C27 C 0.6699(2) 0.10415(14) 0.3409(3) 0.0477(11) Uani 1 1 d . . . . .
C28 C 0.6494(3) 0.13694(14) 0.2785(3) 0.0528(12) Uani 1 1 d . . . . .
H28 H 0.678081 0.143830 0.245860 0.063 Uiso 1 1 calc R . . . .
C29 C 0.5776(2) 0.15863(13) 0.2717(2) 0.0412(9) Uani 1 1 d . . . . .
C30 C 0.5247(3) 0.19507(15) 0.2122(3) 0.0589(12) Uani 1 1 d . . . . .
H30A H 0.474911 0.179271 0.177926 0.088 Uiso 1 1 calc GR . . . .
H30B H 0.550955 0.207536 0.177928 0.088 Uiso 1 1 calc GR . . . .
H30C H 0.513887 0.222169 0.242000 0.088 Uiso 1 1 calc GR . . . .
C31 C 0.0862(3) 0.32368(15) 0.4644(3) 0.0675(14) Uani 1 1 d . . . . .
H31A H 0.058197 0.335985 0.408200 0.081 Uiso 1 1 calc R . . . .
H31B H 0.046174 0.313547 0.485391 0.081 Uiso 1 1 calc R . . . .
C32 C 0.1355(3) 0.3613(2) 0.5151(4) 0.0920(19) Uani 1 1 d . . . . .
H32A H 0.122202 0.366692 0.562920 0.110 Uiso 1 1 calc R . . . .
H32B H 0.126899 0.392270 0.484215 0.110 Uiso 1 1 calc R . . . .
C33 C 0.2209(3) 0.34543(15) 0.5425(3) 0.0542(11) Uani 1 1 d . . . . .
H33A H 0.251203 0.353539 0.600535 0.065 Uiso 1 1 calc R . . . .
H33B H 0.246416 0.361395 0.509471 0.065 Uiso 1 1 calc R . . . .
C34 C 0.2165(2) 0.29047(15) 0.5295(3) 0.0547(11) Uani 1 1 d . . . . .
H34A H 0.258603 0.279273 0.512242 0.066 Uiso 1 1 calc R . . . .
H34B H 0.222474 0.273223 0.580250 0.066 Uiso 1 1 calc R . . . .
C35 C -0.0630(2) 0.11633(14) 0.3249(2) 0.0462(10) Uani 1 1 d . . . . .
H35A H -0.084201 0.141762 0.349112 0.069 Uiso 1 1 calc GR . . . .
H35B H -0.098614 0.088133 0.310641 0.069 Uiso 1 1 calc GR . . . .
H35C H -0.058512 0.129081 0.275726 0.069 Uiso 1 1 calc GR . . . .
C36 C 0.0160(2) 0.07525(15) 0.4903(3) 0.0529(11) Uani 1 1 d . . . . .
H36A H 0.064325 0.061750 0.532069 0.079 Uiso 1 1 calc GR . . . .
H36B H -0.024950 0.049981 0.472119 0.079 Uiso 1 1 calc GR . . . .
H36C H -0.002479 0.102751 0.513084 0.079 Uiso 1 1 calc GR . . . .
C37 C 0.0608(3) 0.03976(15) 0.3523(3) 0.0643(13) Uani 1 1 d . . . . .
H37A H 0.026799 0.012919 0.355159 0.096 Uiso 1 1 calc GR . . . .
H37B H 0.116353 0.030726 0.382031 0.096 Uiso 1 1 calc GR . . . .
H37C H 0.050980 0.046305 0.295298 0.096 Uiso 1 1 calc GR . . . .
C38 C 0.1878(2) 0.14816(16) 0.6088(2) 0.0483(10) Uani 1 1 d . . . . .
H38A H 0.178577 0.183425 0.607259 0.072 Uiso 1 1 calc GR . . . .
H38B H 0.236767 0.140228 0.655365 0.072 Uiso 1 1 calc GR . . . .
H38C H 0.143371 0.131027 0.614085 0.072 Uiso 1 1 calc GR . . . .
C39 C 0.2267(2) 0.06158(14) 0.5253(3) 0.0560(12) Uani 1 1 d . . . . .
H39A H 0.182059 0.041776 0.524298 0.084 Uiso 1 1 calc GR . . . .
H39B H 0.271617 0.057170 0.577511 0.084 Uiso 1 1 calc GR . . . .
H39C H 0.241906 0.051345 0.480969 0.084 Uiso 1 1 calc GR . . . .
C40 C 0.29069(19) 0.16128(13) 0.5176(2) 0.0344(8) Uani 1 1 d . . . . .
H40A H 0.281719 0.196654 0.521146 0.041 Uiso 1 1 calc R . . . .
H40B H 0.333524 0.151745 0.569817 0.041 Uiso 1 1 calc R . . . .
C41 C 0.66902(19) 0.21988(13) 0.4810(2) 0.0420(9) Uani 1 1 d . . . . .
H41A H 0.657061 0.201988 0.522142 0.063 Uiso 1 1 calc GR . . . .
H41B H 0.721121 0.235270 0.506599 0.063 Uiso 1 1 calc GR . . . .
H41C H 0.669145 0.197209 0.438670 0.063 Uiso 1 1 calc GR . . . .
C42 C 0.6270(2) 0.30084(15) 0.3603(2) 0.0477(10) Uani 1 1 d . . . . .
H42A H 0.619271 0.279458 0.313883 0.072 Uiso 1 1 calc GR . . . .
H42B H 0.683274 0.308572 0.388442 0.072 Uiso 1 1 calc GR . . . .
H42C H 0.596925 0.331059 0.340881 0.072 Uiso 1 1 calc GR . . . .
C43 C 0.6035(2) 0.31433(14) 0.5169(2) 0.0453(10) Uani 1 1 d . . . . .
H43A H 0.566559 0.341488 0.494731 0.068 Uiso 1 1 calc GR . . . .
H43B H 0.657833 0.326749 0.538923 0.068 Uiso 1 1 calc GR . . . .
H43C H 0.592601 0.298397 0.560429 0.068 Uiso 1 1 calc GR . . . .
C44 C 0.4360(2) 0.34814(14) 0.3151(3) 0.0568(12) Uani 1 1 d . . . . .
H44A H 0.477441 0.365630 0.359323 0.085 Uiso 1 1 calc GR . . . .
H44B H 0.387483 0.367682 0.295071 0.085 Uiso 1 1 calc GR . . . .
H44C H 0.453382 0.342484 0.270632 0.085 Uiso 1 1 calc GR . . . .
C45 C 0.3839(2) 0.30181(14) 0.4407(3) 0.0469(10) Uani 1 1 d . . . . .
H45A H 0.364035 0.272301 0.457154 0.070 Uiso 1 1 calc GR . . . .
H45B H 0.341955 0.326461 0.422111 0.070 Uiso 1 1 calc GR . . . .
H45C H 0.429202 0.314575 0.487138 0.070 Uiso 1 1 calc GR . . . .
C46 C 0.32936(19) 0.25990(12) 0.2671(2) 0.0326(8) Uani 1 1 d . . . . .
H46A H 0.338796 0.264849 0.216853 0.039 Uiso 1 1 calc R . . . .
H46B H 0.281599 0.278879 0.261037 0.039 Uiso 1 1 calc R . . . .
C47 C 0.27698(18) 0.19382(12) 0.3605(2) 0.0285(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.155(2) . ?
Y1 O2 2.401(2) . ?
Y1 N2 2.495(3) . ?
Y1 N4 2.449(3) . ?
Y1 N6 2.388(3) . ?
Y1 N13 2.298(3) . ?
Y2 P1 2.9122(9) . ?
Y2 P2 2.8312(9) . ?
Y2 N8 2.473(3) . ?
Y2 N10 2.398(3) . ?
Y2 N12 2.387(3) . ?
Y2 N14 2.284(3) . ?
B1 H1 0.9900 . ?
B1 N1 1.530(5) . ?
B1 N3 1.554(5) . ?
B1 N5 1.535(5) . ?
B2 H2 0.9900 . ?
B2 N7 1.542(4) . ?
B2 N9 1.543(5) . ?
B2 N11 1.578(5) . ?
P1 C40 1.849(3) . ?
P1 C47 1.714(3) . ?
P2 C46 1.877(3) . ?
P2 C47 1.826(3) . ?
Si1 N13 1.729(3) . ?
Si1 C35 1.866(4) . ?
Si1 C36 1.885(4) . ?
Si1 C37 1.899(4) . ?
Si2 N13 1.724(3) . ?
Si2 C38 1.869(4) . ?
Si2 C39 1.884(4) . ?
Si2 C40 1.894(3) . ?
Si3 N14 1.715(3) . ?
Si3 C41 1.883(4) . ?
Si3 C42 1.882(4) . ?
Si3 C43 1.872(4) . ?
Si4 N14 1.730(3) . ?
Si4 C44 1.906(4) . ?
Si4 C45 1.878(4) . ?
Si4 C46 1.866(3) . ?
O1 C47 1.322(4) . ?
O2 C31 1.476(4) . ?
O2 C34 1.472(4) . ?
N1 N2 1.385(4) . ?
N1 C2 1.361(4) . ?
N2 C4 1.347(4) . ?
N3 N4 1.383(4) . ?
N3 C7 1.357(4) . ?
N4 C9 1.347(4) . ?
N5 N6 1.390(3) . ?
N5 C12 1.347(4) . ?
N6 C14 1.346(4) . ?
N7 N8 1.387(3) . ?
N7 C17 1.344(4) . ?
N8 C19 1.341(4) . ?
N9 N10 1.378(3) . ?
N9 C22 1.357(4) . ?
N10 C24 1.337(4) . ?
N11 N12 1.368(4) . ?
N11 C27 1.353(4) . ?
N12 C29 1.342(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 C2 1.503(5) . ?
C2 C3 1.361(5) . ?
C3 H3 0.9400 . ?
C3 C4 1.397(5) . ?
C4 C5 1.485(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C6 C7 1.482(5) . ?
C7 C8 1.373(5) . ?
C8 H8 0.9400 . ?
C8 C9 1.383(5) . ?
C9 C10 1.484(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 C12 1.489(5) . ?
C12 C13 1.382(5) . ?
C13 H13 0.9400 . ?
C13 C14 1.392(5) . ?
C14 C15 1.501(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C16 C17 1.474(5) . ?
C17 C18 1.386(5) . ?
C18 H18 0.9400 . ?
C18 C19 1.381(5) . ?
C19 C20 1.495(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21 C22 1.491(5) . ?
C22 C23 1.367(5) . ?
C23 H23 0.9400 . ?
C23 C24 1.388(5) . ?
C24 C25 1.483(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C26 C27 1.506(5) . ?
C27 C28 1.351(5) . ?
C28 H28 0.9400 . ?
C28 C29 1.394(5) . ?
C29 C30 1.487(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 C32 1.420(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 C33 1.500(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 C34 1.506(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9800 . ?
C46 H46B 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 O2 88.76(8) . . ?
O1 Y1 N2 91.58(8) . . ?
O1 Y1 N4 164.61(9) . . ?
O1 Y1 N6 100.73(9) . . ?
O1 Y1 N13 101.04(9) . . ?
O2 Y1 N2 81.15(9) . . ?
O2 Y1 N4 81.42(8) . . ?
N4 Y1 N2 75.27(9) . . ?
N6 Y1 O2 153.24(9) . . ?
N6 Y1 N2 73.70(9) . . ?
N6 Y1 N4 83.48(9) . . ?
N13 Y1 O2 109.80(9) . . ?
N13 Y1 N2 163.27(9) . . ?
N13 Y1 N4 93.46(9) . . ?
N13 Y1 N6 93.01(10) . . ?
P2 Y2 P1 61.93(3) . . ?
N8 Y2 P1 85.49(6) . . ?
N8 Y2 P2 98.34(6) . . ?
N10 Y2 P1 90.87(6) . . ?
N10 Y2 P2 152.77(6) . . ?
N10 Y2 N8 79.38(9) . . ?
N12 Y2 P1 156.52(7) . . ?
N12 Y2 P2 118.51(7) . . ?
N12 Y2 N8 71.10(9) . . ?
N12 Y2 N10 86.72(9) . . ?
N14 Y2 P1 110.06(7) . . ?
N14 Y2 P2 86.75(7) . . ?
N14 Y2 N8 164.12(9) . . ?
N14 Y2 N10 102.86(9) . . ?
N14 Y2 N12 93.22(9) . . ?
N1 B1 H1 108.6 . . ?
N1 B1 N3 109.1(3) . . ?
N1 B1 N5 110.1(3) . . ?
N3 B1 H1 108.6 . . ?
N5 B1 H1 108.6 . . ?
N5 B1 N3 111.8(3) . . ?
N7 B2 H2 108.9 . . ?
N7 B2 N9 111.1(3) . . ?
N7 B2 N11 108.8(3) . . ?
N9 B2 H2 108.9 . . ?
N9 B2 N11 110.3(3) . . ?
N11 B2 H2 108.9 . . ?
C40 P1 Y2 148.40(11) . . ?
C47 P1 Y2 87.53(10) . . ?
C47 P1 C40 105.32(16) . . ?
C46 P2 Y2 97.03(10) . . ?
C47 P2 Y2 88.00(10) . . ?
C47 P2 C46 100.58(15) . . ?
N13 Si1 C35 115.87(15) . . ?
N13 Si1 C36 113.41(16) . . ?
N13 Si1 C37 113.85(16) . . ?
C35 Si1 C36 102.55(18) . . ?
C35 Si1 C37 103.8(2) . . ?
C36 Si1 C37 106.1(2) . . ?
N13 Si2 C38 111.85(15) . . ?
N13 Si2 C39 115.25(17) . . ?
N13 Si2 C40 115.63(14) . . ?
C38 Si2 C39 106.5(2) . . ?
C38 Si2 C40 102.79(16) . . ?
C39 Si2 C40 103.64(16) . . ?
N14 Si3 C41 113.69(15) . . ?
N14 Si3 C42 114.36(16) . . ?
N14 Si3 C43 113.03(15) . . ?
C42 Si3 C41 103.02(18) . . ?
C43 Si3 C41 106.09(18) . . ?
C43 Si3 C42 105.70(18) . . ?
N14 Si4 C44 115.27(15) . . ?
N14 Si4 C45 110.50(16) . . ?
N14 Si4 C46 110.95(14) . . ?
C45 Si4 C44 105.8(2) . . ?
C46 Si4 C44 104.77(18) . . ?
C46 Si4 C45 109.23(16) . . ?
C47 O1 Y1 138.4(2) . . ?
C31 O2 Y1 125.9(2) . . ?
C34 O2 Y1 126.4(2) . . ?
C34 O2 C31 107.0(3) . . ?
N2 N1 B1 120.8(3) . . ?
C2 N1 B1 129.8(3) . . ?
C2 N1 N2 109.3(3) . . ?
N1 N2 Y1 119.86(19) . . ?
C4 N2 Y1 133.6(2) . . ?
C4 N2 N1 106.3(3) . . ?
N4 N3 B1 121.2(2) . . ?
C7 N3 B1 128.8(3) . . ?
C7 N3 N4 110.0(3) . . ?
N3 N4 Y1 119.96(19) . . ?
C9 N4 Y1 132.8(2) . . ?
C9 N4 N3 106.2(3) . . ?
N6 N5 B1 121.6(3) . . ?
C12 N5 B1 129.2(3) . . ?
C12 N5 N6 109.1(3) . . ?
N5 N6 Y1 121.04(19) . . ?
C14 N6 Y1 131.7(2) . . ?
C14 N6 N5 106.6(3) . . ?
N8 N7 B2 121.7(3) . . ?
C17 N7 B2 127.4(3) . . ?
C17 N7 N8 110.6(3) . . ?
N7 N8 Y2 116.90(18) . . ?
C19 N8 Y2 137.0(2) . . ?
C19 N8 N7 105.6(3) . . ?
N10 N9 B2 121.6(3) . . ?
C22 N9 B2 128.5(3) . . ?
C22 N9 N10 109.8(3) . . ?
N9 N10 Y2 118.6(2) . . ?
C24 N10 Y2 133.3(2) . . ?
C24 N10 N9 106.5(3) . . ?
N12 N11 B2 120.6(2) . . ?
C27 N11 B2 129.4(3) . . ?
C27 N11 N12 109.4(3) . . ?
N11 N12 Y2 118.9(2) . . ?
C29 N12 Y2 132.7(2) . . ?
C29 N12 N11 106.9(3) . . ?
Si1 N13 Y1 126.33(14) . . ?
Si2 N13 Y1 118.39(13) . . ?
Si2 N13 Si1 115.14(15) . . ?
Si3 N14 Y2 125.13(14) . . ?
Si3 N14 Si4 119.23(16) . . ?
Si4 N14 Y2 115.03(13) . . ?
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 . . ?
N1 C2 C1 121.6(3) . . ?
N1 C2 C3 108.1(3) . . ?
C3 C2 C1 130.3(3) . . ?
C2 C3 H3 126.6 . . ?
C2 C3 C4 106.7(3) . . ?
C4 C3 H3 126.6 . . ?
N2 C4 C3 109.5(3) . . ?
N2 C4 C5 121.9(3) . . ?
C3 C4 C5 128.5(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 . . ?
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 123.3(3) . . ?
N3 C7 C8 106.9(3) . . ?
C8 C7 C6 129.8(3) . . ?
C7 C8 H8 126.3 . . ?
C7 C8 C9 107.5(3) . . ?
C9 C8 H8 126.3 . . ?
N4 C9 C8 109.5(3) . . ?
N4 C9 C10 121.1(3) . . ?
C8 C9 C10 129.4(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 . . ?
N5 C12 C11 123.5(3) . . ?
N5 C12 C13 108.5(3) . . ?
C13 C12 C11 128.0(3) . . ?
C12 C13 H13 127.0 . . ?
C12 C13 C14 105.9(3) . . ?
C14 C13 H13 127.0 . . ?
N6 C14 C13 109.9(3) . . ?
N6 C14 C15 120.9(3) . . ?
C13 C14 C15 129.2(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 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
N7 C17 C16 124.7(3) . . ?
N7 C17 C18 106.9(3) . . ?
C18 C17 C16 128.5(3) . . ?
C17 C18 H18 126.6 . . ?
C19 C18 C17 106.7(3) . . ?
C19 C18 H18 126.6 . . ?
N8 C19 C18 110.3(3) . . ?
N8 C19 C20 122.1(3) . . ?
C18 C19 C20 127.7(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
N9 C22 C21 122.6(4) . . ?
N9 C22 C23 107.0(3) . . ?
C23 C22 C21 130.4(4) . . ?
C22 C23 H23 126.4 . . ?
C22 C23 C24 107.3(3) . . ?
C24 C23 H23 126.4 . . ?
N10 C24 C23 109.3(3) . . ?
N10 C24 C25 120.4(3) . . ?
C23 C24 C25 130.3(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
N11 C27 C26 122.8(4) . . ?
C28 C27 N11 107.8(3) . . ?
C28 C27 C26 129.4(3) . . ?
C27 C28 H28 126.4 . . ?
C27 C28 C29 107.2(3) . . ?
C29 C28 H28 126.4 . . ?
N12 C29 C28 108.6(3) . . ?
N12 C29 C30 119.7(3) . . ?
C28 C29 C30 131.7(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C31 H31A 110.0 . . ?
O2 C31 H31B 110.0 . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 O2 108.7(4) . . ?
C32 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
C31 C32 H32A 110.0 . . ?
C31 C32 H32B 110.0 . . ?
C31 C32 C33 108.3(4) . . ?
H32A C32 H32B 108.4 . . ?
C33 C32 H32A 110.0 . . ?
C33 C32 H32B 110.0 . . ?
C32 C33 H33A 110.9 . . ?
C32 C33 H33B 110.9 . . ?
C32 C33 C34 104.4(4) . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
O2 C34 C33 105.3(3) . . ?
O2 C34 H34A 110.7 . . ?
O2 C34 H34B 110.7 . . ?
C33 C34 H34A 110.7 . . ?
C33 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P1 C40 Si2 121.10(19) . . ?
P1 C40 H40A 107.1 . . ?
P1 C40 H40B 107.1 . . ?
Si2 C40 H40A 107.1 . . ?
Si2 C40 H40B 107.1 . . ?
H40A C40 H40B 106.8 . . ?
Si3 C41 H41A 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C43 H43A 109.5 . . ?
Si3 C43 H43B 109.5 . . ?
Si3 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si4 C44 H44A 109.5 . . ?
Si4 C44 H44B 109.5 . . ?
Si4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si4 C45 H45A 109.5 . . ?
Si4 C45 H45B 109.5 . . ?
Si4 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
P2 C46 H46A 108.0 . . ?
P2 C46 H46B 108.0 . . ?
Si4 C46 P2 117.23(18) . . ?
Si4 C46 H46A 108.0 . . ?
Si4 C46 H46B 108.0 . . ?
H46A C46 H46B 107.2 . . ?
P1 C47 P2 113.19(17) . . ?
O1 C47 P1 124.6(2) . . ?
O1 C47 P2 122.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O1 C47 P1 -65.1(4) . . . . ?
Y1 O1 C47 P2 114.6(3) . . . . ?
Y1 O2 C31 C32 -159.9(4) . . . . ?
Y1 O2 C34 C33 148.3(2) . . . . ?
Y1 N2 C4 C3 -174.0(2) . . . . ?
Y1 N2 C4 C5 6.4(5) . . . . ?
Y1 N4 C9 C8 -167.8(2) . . . . ?
Y1 N4 C9 C10 9.6(5) . . . . ?
Y1 N6 C14 C13 170.1(2) . . . . ?
Y1 N6 C14 C15 -11.6(5) . . . . ?
Y2 P1 C40 Si2 -165.18(9) . . . . ?
Y2 P1 C47 P2 28.41(15) . . . . ?
Y2 P1 C47 O1 -151.9(3) . . . . ?
Y2 P2 C46 Si4 -23.34(19) . . . . ?
Y2 P2 C47 P1 -29.29(16) . . . . ?
Y2 P2 C47 O1 151.0(3) . . . . ?
Y2 N8 C19 C18 -171.3(2) . . . . ?
Y2 N8 C19 C20 10.1(5) . . . . ?
Y2 N10 C24 C23 -163.3(2) . . . . ?
Y2 N10 C24 C25 15.2(5) . . . . ?
Y2 N12 C29 C28 164.8(3) . . . . ?
Y2 N12 C29 C30 -17.5(5) . . . . ?
B1 N1 N2 Y1 -6.1(4) . . . . ?
B1 N1 N2 C4 178.4(3) . . . . ?
B1 N1 C2 C1 2.6(5) . . . . ?
B1 N1 C2 C3 -178.8(3) . . . . ?
B1 N3 N4 Y1 -12.4(4) . . . . ?
B1 N3 N4 C9 178.1(3) . . . . ?
B1 N3 C7 C6 2.3(6) . . . . ?
B1 N3 C7 C8 -177.9(3) . . . . ?
B1 N5 N6 Y1 11.5(4) . . . . ?
B1 N5 N6 C14 -177.1(3) . . . . ?
B1 N5 C12 C11 -3.4(6) . . . . ?
B1 N5 C12 C13 176.4(3) . . . . ?
B2 N7 N8 Y2 -13.6(4) . . . . ?
B2 N7 N8 C19 173.1(3) . . . . ?
B2 N7 C17 C16 8.8(6) . . . . ?
B2 N7 C17 C18 -172.2(3) . . . . ?
B2 N9 N10 Y2 -15.7(4) . . . . ?
B2 N9 N10 C24 176.7(3) . . . . ?
B2 N9 C22 C21 0.0(5) . . . . ?
B2 N9 C22 C23 -177.5(3) . . . . ?
B2 N11 N12 Y2 20.7(4) . . . . ?
B2 N11 N12 C29 -171.2(3) . . . . ?
B2 N11 C27 C26 -9.8(6) . . . . ?
B2 N11 C27 C28 170.8(3) . . . . ?
O2 C31 C32 C33 5.5(6) . . . . ?
N1 B1 N3 N4 -55.8(4) . . . . ?
N1 B1 N3 C7 121.5(3) . . . . ?
N1 B1 N5 N6 55.3(4) . . . . ?
N1 B1 N5 C12 -122.2(4) . . . . ?
N1 N2 C4 C3 0.6(4) . . . . ?
N1 N2 C4 C5 -179.0(3) . . . . ?
N1 C2 C3 C4 0.7(4) . . . . ?
N2 N1 C2 C1 -179.0(3) . . . . ?
N2 N1 C2 C3 -0.4(4) . . . . ?
N3 B1 N1 N2 66.4(3) . . . . ?
N3 B1 N1 C2 -115.3(4) . . . . ?
N3 B1 N5 N6 -66.1(4) . . . . ?
N3 B1 N5 C12 116.3(4) . . . . ?
N3 N4 C9 C8 -0.3(4) . . . . ?
N3 N4 C9 C10 177.2(3) . . . . ?
N3 C7 C8 C9 0.1(4) . . . . ?
N4 N3 C7 C6 179.8(3) . . . . ?
N4 N3 C7 C8 -0.3(4) . . . . ?
N5 B1 N1 N2 -56.6(4) . . . . ?
N5 B1 N1 C2 121.6(3) . . . . ?
N5 B1 N3 N4 66.2(4) . . . . ?
N5 B1 N3 C7 -116.5(4) . . . . ?
N5 N6 C14 C13 -0.1(4) . . . . ?
N5 N6 C14 C15 178.2(3) . . . . ?
N5 C12 C13 C14 1.2(4) . . . . ?
N6 N5 C12 C11 178.8(3) . . . . ?
N6 N5 C12 C13 -1.3(4) . . . . ?
N7 B2 N9 N10 -51.6(4) . . . . ?
N7 B2 N9 C22 125.7(3) . . . . ?
N7 B2 N11 N12 49.5(4) . . . . ?
N7 B2 N11 C27 -120.7(4) . . . . ?
N7 N8 C19 C18 -0.1(4) . . . . ?
N7 N8 C19 C20 -178.7(3) . . . . ?
N7 C17 C18 C19 -1.2(4) . . . . ?
N8 N7 C17 C16 -177.9(4) . . . . ?
N8 N7 C17 C18 1.1(4) . . . . ?
N9 B2 N7 N8 69.6(4) . . . . ?
N9 B2 N7 C17 -117.8(4) . . . . ?
N9 B2 N11 N12 -72.5(4) . . . . ?
N9 B2 N11 C27 117.3(4) . . . . ?
N9 N10 C24 C23 1.7(4) . . . . ?
N9 N10 C24 C25 -179.8(3) . . . . ?
N9 C22 C23 C24 0.9(4) . . . . ?
N10 N9 C22 C21 177.6(3) . . . . ?
N10 N9 C22 C23 0.1(4) . . . . ?
N11 B2 N7 N8 -52.0(4) . . . . ?
N11 B2 N7 C17 120.6(3) . . . . ?
N11 B2 N9 N10 69.1(4) . . . . ?
N11 B2 N9 C22 -113.6(4) . . . . ?
N11 N12 C29 C28 -1.0(4) . . . . ?
N11 N12 C29 C30 176.7(3) . . . . ?
N11 C27 C28 C29 -0.3(5) . . . . ?
N12 N11 C27 C26 179.2(4) . . . . ?
N12 N11 C27 C28 -0.3(4) . . . . ?
N13 Si2 C40 P1 -59.7(3) . . . . ?
N14 Si4 C46 P2 41.0(2) . . . . ?
C1 C2 C3 C4 179.2(4) . . . . ?
C2 N1 N2 Y1 175.3(2) . . . . ?
C2 N1 N2 C4 -0.1(3) . . . . ?
C2 C3 C4 N2 -0.8(4) . . . . ?
C2 C3 C4 C5 178.8(3) . . . . ?
C6 C7 C8 C9 -180.0(4) . . . . ?
C7 N3 N4 Y1 169.9(2) . . . . ?
C7 N3 N4 C9 0.4(4) . . . . ?
C7 C8 C9 N4 0.1(4) . . . . ?
C7 C8 C9 C10 -177.1(4) . . . . ?
C11 C12 C13 C14 -179.0(4) . . . . ?
C12 N5 N6 Y1 -170.5(2) . . . . ?
C12 N5 N6 C14 0.9(4) . . . . ?
C12 C13 C14 N6 -0.7(4) . . . . ?
C12 C13 C14 C15 -178.9(4) . . . . ?
C16 C17 C18 C19 177.8(4) . . . . ?
C17 N7 N8 Y2 172.6(2) . . . . ?
C17 N7 N8 C19 -0.6(4) . . . . ?
C17 C18 C19 N8 0.8(4) . . . . ?
C17 C18 C19 C20 179.3(4) . . . . ?
C21 C22 C23 C24 -176.3(3) . . . . ?
C22 N9 N10 Y2 166.5(2) . . . . ?
C22 N9 N10 C24 -1.1(3) . . . . ?
C22 C23 C24 N10 -1.6(4) . . . . ?
C22 C23 C24 C25 -179.9(4) . . . . ?
C26 C27 C28 C29 -179.7(4) . . . . ?
C27 N11 N12 Y2 -167.3(2) . . . . ?
C27 N11 N12 C29 0.8(4) . . . . ?
C27 C28 C29 N12 0.8(5) . . . . ?
C27 C28 C29 C30 -176.5(4) . . . . ?
C31 O2 C34 C33 -22.4(4) . . . . ?
C31 C32 C33 C34 -19.1(6) . . . . ?
C32 C33 C34 O2 25.2(5) . . . . ?
C34 O2 C31 C32 10.8(5) . . . . ?
C35 Si1 N13 Y1 -9.7(2) . . . . ?
C35 Si1 N13 Si2 165.94(18) . . . . ?
C36 Si1 N13 Y1 -127.93(19) . . . . ?
C36 Si1 N13 Si2 47.7(2) . . . . ?
C37 Si1 N13 Y1 110.6(2) . . . . ?
C37 Si1 N13 Si2 -73.8(2) . . . . ?
C38 Si2 N13 Y1 89.91(19) . . . . ?
C38 Si2 N13 Si1 -86.1(2) . . . . ?
C38 Si2 C40 P1 178.2(2) . . . . ?
C39 Si2 N13 Y1 -148.30(17) . . . . ?
C39 Si2 N13 Si1 35.7(2) . . . . ?
C39 Si2 C40 P1 67.4(3) . . . . ?
C40 P1 C47 P2 179.11(17) . . . . ?
C40 P1 C47 O1 -1.2(3) . . . . ?
C40 Si2 N13 Y1 -27.3(2) . . . . ?
C40 Si2 N13 Si1 156.72(16) . . . . ?
C41 Si3 N14 Y2 0.4(2) . . . . ?
C41 Si3 N14 Si4 170.96(18) . . . . ?
C42 Si3 N14 Y2 118.3(2) . . . . ?
C42 Si3 N14 Si4 -71.1(2) . . . . ?
C43 Si3 N14 Y2 -120.65(19) . . . . ?
C43 Si3 N14 Si4 49.9(2) . . . . ?
C44 Si4 N14 Y2 -155.43(19) . . . . ?
C44 Si4 N14 Si3 33.1(3) . . . . ?
C44 Si4 C46 P2 166.0(2) . . . . ?
C45 Si4 N14 Y2 84.74(18) . . . . ?
C45 Si4 N14 Si3 -86.8(2) . . . . ?
C45 Si4 C46 P2 -81.0(2) . . . . ?
C46 P2 C47 P1 -126.07(18) . . . . ?
C46 P2 C47 O1 54.3(3) . . . . ?
C46 Si4 N14 Y2 -36.57(19) . . . . ?
C46 Si4 N14 Si3 151.92(17) . . . . ?
C47 P1 C40 Si2 83.7(2) . . . . ?
C47 P2 C46 Si4 65.9(2) . . . . ?

_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 -0.350 0.000 0.000 1204.4 9.6 THF
2 0.327 0.500 0.500 1204.4 9.6 THF
3 0.134 0.239 0.163 17.0 0.0 ?
4 0.134 0.261 0.663 17.0 0.0 ?
5 0.125 0.538 0.974 8.4 1.0 ?
6 0.125 0.962 0.474 8.4 1.0 ?
7 0.385 0.247 0.604 9.2 0.0 ?
8 0.385 0.253 0.104 9.2 0.0 ?
9 0.615 0.747 0.896 9.2 0.0 ?
10 0.615 0.753 0.396 9.2 0.0 ?
11 0.866 0.739 0.337 17.0 0.0 ?
12 0.866 0.761 0.837 17.0 0.0 ?
13 0.875 0.038 0.526 8.4 1.2 ?
14 0.875 0.462 0.026 8.4 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_mo_70721b
_database_code_depnum_ccdc_archive 'CCDC 1879583'
_audit_update_record             
;
2024-02-05 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2024-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H86 B2 N14 O P2 S4 Si4 Y2'
_chemical_formula_sum            'C48 H86 B2 N14 O P2 S4 Si4 Y2'
_chemical_formula_weight         1377.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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                   15.293(3)
_cell_length_b                   38.013(6)
_cell_length_c                   17.798(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.192(3)
_cell_angle_gamma                90
_cell_volume                     9771(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5383
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      20.33
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.666
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.936
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_unetI/netI     0.1331
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58661
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.071
_diffrn_ambient_temperature      203.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8503
_reflns_number_total             17241
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         17241
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      0.854
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1380
_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. Rigid bond restraints
 N11, B2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si3, C47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C40(H40A,
 H40B), C43(H43A,H43B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C18(H18), C23(H23), C28(H28)
3.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), C16(H16A,H16B,H16C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C30(H30A,
 H30B,H30C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 -0.01416(3) 0.74248(2) 0.23155(3) 0.04026(13) Uani 1 1 d . . . . .
Y2 Y 0.24288(3) 0.91344(2) 0.08078(3) 0.05036(15) Uani 1 1 d . . . . .
B1 B 0.0388(5) 0.65937(14) 0.1707(4) 0.0612(18) Uani 1 1 d . . . . .
H1 H 0.053012 0.635973 0.153162 0.073 Uiso 1 1 calc R . . . .
B2 B 0.1767(4) 0.97756(15) -0.0621(4) 0.0636(18) Uani 1 1 d . U . . .
H2 H 0.159879 0.995845 -0.104059 0.076 Uiso 1 1 calc R . . . .
P1 P 0.07240(8) 0.81741(3) 0.27274(8) 0.0430(3) Uani 1 1 d . . . . .
P2 P 0.21871(8) 0.86895(3) 0.24388(8) 0.0469(3) Uani 1 1 d . . . . .
O1 O 0.0486(2) 0.74563(7) 0.37227(18) 0.0489(8) Uani 1 1 d . . . . .
S1 S 0.02458(8) 0.78684(3) 0.11856(7) 0.0454(3) Uani 1 1 d . . . . .
S2 S 0.17494(9) 0.84674(3) 0.07458(8) 0.0506(3) Uani 1 1 d . . . . .
S3 S 0.18088(9) 0.85197(3) 0.34127(8) 0.0560(3) Uani 1 1 d . . . . .
S4 S 0.19453(9) 0.91998(3) 0.21909(8) 0.0560(4) Uani 1 1 d . . . . .
Si1 Si -0.24946(9) 0.75560(4) 0.21126(8) 0.0522(4) Uani 1 1 d . . . . .
Si2 Si -0.14782(9) 0.82039(3) 0.20858(8) 0.0446(3) Uani 1 1 d . . . . .
Si3 Si 0.48574(10) 0.91554(4) 0.11774(11) 0.0740(5) Uani 1 1 d . U . . .
Si4 Si 0.41624(10) 0.86247(4) 0.20515(10) 0.0663(5) Uani 1 1 d . . . . .
N1 N -0.0363(3) 0.67672(10) 0.1003(3) 0.0582(11) Uani 1 1 d . . . . .
N2 N -0.0722(3) 0.71005(9) 0.1069(2) 0.0477(10) Uani 1 1 d . . . . .
N3 N 0.1278(3) 0.68162(10) 0.1938(2) 0.0549(11) Uani 1 1 d . . . . .
N4 N 0.1343(3) 0.71450(9) 0.2312(2) 0.0502(10) Uani 1 1 d . . . . .
N5 N 0.0056(3) 0.65414(10) 0.2406(2) 0.0542(11) Uani 1 1 d . . . . .
N6 N -0.0255(3) 0.68203(10) 0.2767(2) 0.0558(11) Uani 1 1 d . . . . .
N7 N 0.2235(3) 0.94605(9) -0.0921(3) 0.0603(12) Uani 1 1 d . . . . .
N8 N 0.2377(3) 0.91388(9) -0.0543(2) 0.0540(11) Uani 1 1 d . . . . .
N9 N 0.0852(3) 0.96340(9) -0.0512(3) 0.0507(11) Uani 1 1 d . . . . .
N10 N 0.0896(3) 0.93720(9) 0.0045(2) 0.0516(11) Uani 1 1 d . . . . .
N11 N 0.2402(3) 0.99387(10) 0.0130(3) 0.0593(12) Uani 1 1 d . U . . .
N12 N 0.2667(3) 0.97625(10) 0.0836(3) 0.0605(12) Uani 1 1 d . . . . .
N13 N -0.1435(2) 0.77538(8) 0.2217(2) 0.0387(9) Uani 1 1 d . . . . .
N14 N 0.3940(2) 0.89784(10) 0.1414(3) 0.0621(12) Uani 1 1 d . . . . .
C1 C -0.0608(6) 0.62824(15) -0.0015(4) 0.124(3) Uani 1 1 d . . . . .
H1A H -0.118132 0.617387 -0.034059 0.187 Uiso 1 1 calc GR . . . .
H1B H -0.031109 0.613324 0.043988 0.187 Uiso 1 1 calc GR . . . .
H1C H -0.019920 0.631208 -0.032724 0.187 Uiso 1 1 calc GR . . . .
C2 C -0.0815(5) 0.66399(14) 0.0273(4) 0.0782(18) Uani 1 1 d . . . . .
C3 C -0.1460(4) 0.68852(15) -0.0139(3) 0.0751(17) Uani 1 1 d . . . . .
H3 H -0.187258 0.686539 -0.066122 0.090 Uiso 1 1 calc R . . . .
C4 C -0.1375(3) 0.71677(13) 0.0377(3) 0.0480(12) Uani 1 1 d . . . . .
C5 C -0.1899(3) 0.75035(12) 0.0225(3) 0.0584(14) Uani 1 1 d . . . . .
H5A H -0.189708 0.760420 0.072663 0.088 Uiso 1 1 calc GR . . . .
H5B H -0.253238 0.745932 -0.010900 0.088 Uiso 1 1 calc GR . . . .
H5C H -0.161094 0.766651 -0.004135 0.088 Uiso 1 1 calc GR . . . .
C6 C 0.2242(5) 0.64174(15) 0.1412(4) 0.108(2) Uani 1 1 d . . . . .
H6A H 0.288486 0.640002 0.143953 0.162 Uiso 1 1 calc GR . . . .
H6B H 0.184948 0.642619 0.085895 0.162 Uiso 1 1 calc GR . . . .
H6C H 0.207935 0.621378 0.166652 0.162 Uiso 1 1 calc GR . . . .
C7 C 0.2107(4) 0.67463(14) 0.1830(3) 0.0661(16) Uani 1 1 d . . . . .
C8 C 0.2693(4) 0.70110(15) 0.2142(4) 0.0773(18) Uani 1 1 d . . . . .
H8 H 0.330654 0.702906 0.214284 0.093 Uiso 1 1 calc R . . . .
C9 C 0.2227(4) 0.72585(13) 0.2468(3) 0.0564(14) Uani 1 1 d . . . . .
C10 C 0.2554(4) 0.75989(14) 0.2832(4) 0.0772(17) Uani 1 1 d . . . . .
H10A H 0.240992 0.777914 0.242379 0.116 Uiso 1 1 calc GR . . . .
H10B H 0.321829 0.758935 0.309647 0.116 Uiso 1 1 calc GR . . . .
H10C H 0.225062 0.765452 0.321816 0.116 Uiso 1 1 calc GR . . . .
C11 C 0.0257(5) 0.58915(13) 0.2544(4) 0.093(2) Uani 1 1 d . . . . .
H11A H -0.015696 0.583229 0.201712 0.140 Uiso 1 1 calc GR . . . .
H11B H 0.021596 0.571218 0.291915 0.140 Uiso 1 1 calc GR . . . .
H11C H 0.088733 0.590405 0.253666 0.140 Uiso 1 1 calc GR . . . .
C12 C -0.0016(4) 0.62422(13) 0.2793(4) 0.0735(17) Uani 1 1 d . . . . .
C13 C -0.0381(4) 0.63198(14) 0.3368(3) 0.0698(16) Uani 1 1 d . . . . .
H13 H -0.051692 0.615911 0.371575 0.084 Uiso 1 1 calc R . . . .
C14 C -0.0516(4) 0.66754(13) 0.3351(3) 0.0595(14) Uani 1 1 d . . . . .
C15 C -0.0915(4) 0.68901(14) 0.3861(3) 0.0764(17) Uani 1 1 d . . . . .
H15A H -0.108085 0.712105 0.362604 0.115 Uiso 1 1 calc GR . . . .
H15B H -0.046034 0.691445 0.438768 0.115 Uiso 1 1 calc GR . . . .
H15C H -0.146260 0.677426 0.390228 0.115 Uiso 1 1 calc GR . . . .
C16 C 0.2451(6) 0.97482(16) -0.2116(5) 0.142(4) Uani 1 1 d . . . . .
H16A H 0.186348 0.986822 -0.222113 0.212 Uiso 1 1 calc GR . . . .
H16B H 0.250822 0.966504 -0.261350 0.212 Uiso 1 1 calc GR . . . .
H16C H 0.295306 0.990980 -0.186454 0.212 Uiso 1 1 calc GR . . . .
C17 C 0.2496(4) 0.94429(13) -0.1578(4) 0.082(2) Uani 1 1 d . . . . .
C18 C 0.2826(5) 0.91150(14) -0.1623(4) 0.093(2) Uani 1 1 d . . . . .
H18 H 0.306286 0.902964 -0.201340 0.111 Uiso 1 1 calc R . . . .
C19 C 0.2742(4) 0.89287(13) -0.0966(4) 0.0678(16) Uani 1 1 d . . . . .
C20 C 0.2954(4) 0.85501(12) -0.0734(4) 0.0837(19) Uani 1 1 d . . . . .
H20A H 0.361841 0.851406 -0.055470 0.126 Uiso 1 1 calc GR . . . .
H20B H 0.266389 0.840060 -0.118951 0.126 Uiso 1 1 calc GR . . . .
H20C H 0.271522 0.849125 -0.030732 0.126 Uiso 1 1 calc GR . . . .
C21 C -0.0320(4) 1.00145(12) -0.1510(3) 0.0696(16) Uani 1 1 d . . . . .
H21A H -0.000981 1.023326 -0.129759 0.104 Uiso 1 1 calc GR . . . .
H21B H -0.098487 1.004800 -0.167011 0.104 Uiso 1 1 calc GR . . . .
H21C H -0.015005 0.994348 -0.196656 0.104 Uiso 1 1 calc GR . . . .
C22 C -0.0032(4) 0.97327(12) -0.0879(3) 0.0523(13) Uani 1 1 d . . . . .
C23 C -0.0577(3) 0.95413(12) -0.0571(3) 0.0512(13) Uani 1 1 d . . . . .
H23 H -0.122370 0.955785 -0.070530 0.061 Uiso 1 1 calc R . . . .
C24 C 0.0003(3) 0.93161(11) -0.0018(3) 0.0480(13) Uani 1 1 d . . . . .
C25 C -0.0232(3) 0.90405(12) 0.0490(3) 0.0609(14) Uani 1 1 d . . . . .
H25A H 0.007519 0.882175 0.044765 0.091 Uiso 1 1 calc GR . . . .
H25B H -0.089656 0.900399 0.031000 0.091 Uiso 1 1 calc GR . . . .
H25C H -0.002636 0.911777 0.103992 0.091 Uiso 1 1 calc GR . . . .
C26 C 0.2625(4) 1.05188(14) -0.0418(4) 0.091(2) Uani 1 1 d . . . . .
H26A H 0.285457 1.074850 -0.020588 0.136 Uiso 1 1 calc GR . . . .
H26B H 0.196967 1.053478 -0.071673 0.136 Uiso 1 1 calc GR . . . .
H26C H 0.295711 1.043866 -0.076618 0.136 Uiso 1 1 calc GR . . . .
C27 C 0.2767(4) 1.02700(13) 0.0235(5) 0.0671(17) Uani 1 1 d . . . . .
C28 C 0.3263(5) 1.02940(15) 0.1013(5) 0.088(2) Uani 1 1 d . . . . .
H28 H 0.360460 1.049253 0.125969 0.105 Uiso 1 1 calc R . . . .
C29 C 0.3197(4) 0.99833(15) 0.1398(5) 0.079(2) Uani 1 1 d . . . . .
C30 C 0.3594(5) 0.98804(18) 0.2244(5) 0.109(2) Uani 1 1 d . . . . .
H30A H 0.312944 0.990774 0.250177 0.164 Uiso 1 1 calc GR . . . .
H30B H 0.412197 1.002916 0.250626 0.164 Uiso 1 1 calc GR . . . .
H30C H 0.379220 0.963670 0.227948 0.164 Uiso 1 1 calc GR . . . .
C31 C 0.1282(4) 0.72661(14) 0.4244(3) 0.0744(17) Uani 1 1 d . . . . .
H31A H 0.169796 0.719868 0.395087 0.089 Uiso 1 1 calc R . . . .
H31B H 0.107753 0.705181 0.444346 0.089 Uiso 1 1 calc R . . . .
C32 C 0.1767(4) 0.74974(18) 0.4909(4) 0.088(2) Uani 1 1 d . . . . .
H32A H 0.235588 0.757626 0.486102 0.106 Uiso 1 1 calc R . . . .
H32B H 0.189356 0.737274 0.541597 0.106 Uiso 1 1 calc R . . . .
C33 C 0.1136(5) 0.78093(16) 0.4873(3) 0.086(2) Uani 1 1 d . . . . .
H33A H 0.104016 0.784718 0.538546 0.104 Uiso 1 1 calc R . . . .
H33B H 0.138640 0.802461 0.471968 0.104 Uiso 1 1 calc R . . . .
C34 C 0.0259(4) 0.76994(12) 0.4247(3) 0.0627(15) Uani 1 1 d . . . . .
H34A H -0.015582 0.758726 0.449413 0.075 Uiso 1 1 calc R . . . .
H34B H -0.005614 0.790539 0.394841 0.075 Uiso 1 1 calc R . . . .
C35 C -0.2525(3) 0.70861(13) 0.1836(3) 0.0670(15) Uani 1 1 d . . . . .
H35A H -0.243715 0.706456 0.132251 0.100 Uiso 1 1 calc GR . . . .
H35B H -0.311943 0.698640 0.180630 0.100 Uiso 1 1 calc GR . . . .
H35C H -0.203502 0.696102 0.223404 0.100 Uiso 1 1 calc GR . . . .
C36 C -0.2813(4) 0.75848(15) 0.3042(3) 0.0824(18) Uani 1 1 d . . . . .
H36A H -0.231764 0.769954 0.345714 0.124 Uiso 1 1 calc GR . . . .
H36B H -0.290705 0.734994 0.321463 0.124 Uiso 1 1 calc GR . . . .
H36C H -0.337871 0.771997 0.293662 0.124 Uiso 1 1 calc GR . . . .
C37 C -0.3513(3) 0.77480(15) 0.1295(3) 0.0775(17) Uani 1 1 d . . . . .
H37A H -0.360241 0.799098 0.142016 0.116 Uiso 1 1 calc GR . . . .
H37B H -0.406687 0.761386 0.125343 0.116 Uiso 1 1 calc GR . . . .
H37C H -0.339226 0.773757 0.079391 0.116 Uiso 1 1 calc GR . . . .
C38 C -0.2219(3) 0.84367(13) 0.2595(3) 0.0642(15) Uani 1 1 d . . . . .
H38A H -0.285775 0.836267 0.235866 0.096 Uiso 1 1 calc GR . . . .
H38B H -0.217573 0.868887 0.253226 0.096 Uiso 1 1 calc GR . . . .
H38C H -0.200335 0.837806 0.315703 0.096 Uiso 1 1 calc GR . . . .
C39 C -0.1879(3) 0.83658(12) 0.1038(3) 0.0603(14) Uani 1 1 d . . . . .
H39A H -0.142448 0.830504 0.078644 0.090 Uiso 1 1 calc GR . . . .
H39B H -0.195289 0.861925 0.103447 0.090 Uiso 1 1 calc GR . . . .
H39C H -0.246710 0.825715 0.074834 0.090 Uiso 1 1 calc GR . . . .
C40 C -0.0326(3) 0.84238(11) 0.2598(3) 0.0461(12) Uani 1 1 d . . . . .
H40A H -0.029708 0.863687 0.229707 0.055 Uiso 1 1 calc R . . . .
H40B H -0.032122 0.849950 0.312586 0.055 Uiso 1 1 calc R . . . .
C41 C 0.0930(3) 0.81903(11) 0.1792(3) 0.0453(12) Uani 1 1 d . . . . .
C42 C 0.1521(3) 0.84142(11) 0.1639(3) 0.0398(11) Uani 1 1 d . . . . .
C43 C 0.3402(3) 0.85978(12) 0.2718(3) 0.0589(14) Uani 1 1 d . . . . .
H43A H 0.347782 0.835756 0.292941 0.071 Uiso 1 1 calc R . . . .
H43B H 0.369844 0.875205 0.317181 0.071 Uiso 1 1 calc R . . . .
C44 C 0.4110(4) 0.81855(13) 0.1566(4) 0.086(2) Uani 1 1 d . . . . .
H44A H 0.353741 0.816629 0.112278 0.129 Uiso 1 1 calc GR . . . .
H44B H 0.413410 0.800137 0.194980 0.129 Uiso 1 1 calc GR . . . .
H44C H 0.463174 0.816100 0.137428 0.129 Uiso 1 1 calc GR . . . .
C45 C 0.5310(3) 0.86291(19) 0.2853(4) 0.109(3) Uani 1 1 d . . . . .
H45A H 0.579818 0.862128 0.261710 0.164 Uiso 1 1 calc GR . . . .
H45B H 0.536034 0.842600 0.319478 0.164 Uiso 1 1 calc GR . . . .
H45C H 0.536937 0.884242 0.316525 0.164 Uiso 1 1 calc GR . . . .
C46 C 0.5486(4) 0.88080(15) 0.0831(4) 0.099(2) Uani 1 1 d . . . . .
H46A H 0.606130 0.890310 0.079913 0.149 Uiso 1 1 calc GR . . . .
H46B H 0.510595 0.872620 0.030952 0.149 Uiso 1 1 calc GR . . . .
H46C H 0.561943 0.861289 0.120284 0.149 Uiso 1 1 calc GR . . . .
C47 C 0.4523(4) 0.94828(14) 0.0358(4) 0.091(2) Uani 1 1 d . U . . .
H47A H 0.423636 0.936308 -0.014378 0.136 Uiso 1 1 calc GR . . . .
H47B H 0.507065 0.960700 0.034152 0.136 Uiso 1 1 calc GR . . . .
H47C H 0.408858 0.964947 0.044976 0.136 Uiso 1 1 calc GR . . . .
C48 C 0.5702(4) 0.94042(18) 0.2044(4) 0.116(3) Uani 1 1 d . . . . .
H48A H 0.536784 0.957905 0.223942 0.174 Uiso 1 1 calc GR . . . .
H48B H 0.616424 0.951993 0.186566 0.174 Uiso 1 1 calc GR . . . .
H48C H 0.600419 0.924043 0.246766 0.174 Uiso 1 1 calc GR . . . .


_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 P1 3.1246(13) . ?
Y1 O1 2.372(3) . ?
Y1 S1 2.8321(12) . ?
Y1 N2 2.437(4) . ?
Y1 N4 2.508(4) . ?
Y1 N6 2.459(4) . ?
Y1 N13 2.298(3) . ?
Y2 S2 2.7286(13) . ?
Y2 S4 2.8045(14) . ?
Y2 Si4 3.4388(16) . ?
Y2 N8 2.379(4) . ?
Y2 N10 2.462(4) . ?
Y2 N12 2.413(4) . ?
Y2 N14 2.284(4) . ?
B1 H1 0.9900 . ?
B1 N1 1.541(7) . ?
B1 N3 1.540(7) . ?
B1 N5 1.504(7) . ?
B2 H2 0.9900 . ?
B2 N7 1.576(6) . ?
B2 N9 1.570(7) . ?
B2 N11 1.504(8) . ?
P1 S3 2.1530(18) . ?
P1 C40 1.814(4) . ?
P1 C41 1.794(5) . ?
P2 S3 2.1012(18) . ?
P2 S4 1.9967(17) . ?
P2 C42 1.790(5) . ?
P2 C43 1.793(4) . ?
O1 C31 1.458(6) . ?
O1 C34 1.435(5) . ?
S1 C41 1.736(5) . ?
S2 C42 1.748(5) . ?
Si1 N13 1.740(3) . ?
Si1 C35 1.849(5) . ?
Si1 C36 1.876(5) . ?
Si1 C37 1.894(6) . ?
Si2 N13 1.725(3) . ?
Si2 C38 1.888(5) . ?
Si2 C39 1.866(5) . ?
Si2 C40 1.891(4) . ?
Si3 N14 1.728(4) . ?
Si3 C46 1.854(6) . ?
Si3 C47 1.856(6) . ?
Si3 C48 1.906(7) . ?
Si4 N14 1.720(4) . ?
Si4 C43 1.917(5) . ?
Si4 C44 1.869(6) . ?
Si4 C45 1.863(6) . ?
N1 N2 1.401(5) . ?
N1 C2 1.346(6) . ?
N2 C4 1.330(6) . ?
N3 N4 1.404(5) . ?
N3 C7 1.369(6) . ?
N4 C9 1.358(6) . ?
N5 N6 1.401(5) . ?
N5 C12 1.352(6) . ?
N6 C14 1.348(5) . ?
N7 N8 1.378(5) . ?
N7 C17 1.356(6) . ?
N8 C19 1.339(6) . ?
N9 N10 1.391(5) . ?
N9 C22 1.346(6) . ?
N10 C24 1.350(5) . ?
N11 N12 1.363(6) . ?
N11 C27 1.365(6) . ?
N12 C29 1.352(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 C2 1.522(7) . ?
C2 C3 1.379(8) . ?
C3 H3 0.9400 . ?
C3 C4 1.391(7) . ?
C4 C5 1.484(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C6 C7 1.504(7) . ?
C7 C8 1.340(7) . ?
C8 H8 0.9400 . ?
C8 C9 1.416(7) . ?
C9 C10 1.460(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 C12 1.506(7) . ?
C12 C13 1.350(7) . ?
C13 H13 0.9400 . ?
C13 C14 1.366(6) . ?
C14 C15 1.492(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C16 C17 1.492(7) . ?
C17 C18 1.357(7) . ?
C18 H18 0.9400 . ?
C18 C19 1.410(7) . ?
C19 C20 1.503(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21 C22 1.509(7) . ?
C22 C23 1.351(6) . ?
C23 H23 0.9400 . ?
C23 C24 1.384(6) . ?
C24 C25 1.503(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C26 C27 1.458(8) . ?
C27 C28 1.346(8) . ?
C28 H28 0.9400 . ?
C28 C29 1.385(8) . ?
C29 C30 1.480(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 C32 1.465(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 C33 1.516(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 C34 1.494(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C41 C42 1.333(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?

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 P1 73.34(7) . . ?
O1 Y1 S1 127.82(8) . . ?
O1 Y1 N2 152.47(11) . . ?
O1 Y1 N4 88.36(12) . . ?
O1 Y1 N6 75.51(12) . . ?
S1 Y1 P1 56.81(3) . . ?
N2 Y1 P1 132.40(8) . . ?
N2 Y1 S1 75.71(8) . . ?
N2 Y1 N4 80.94(13) . . ?
N2 Y1 N6 77.34(12) . . ?
N4 Y1 P1 94.20(9) . . ?
N4 Y1 S1 81.39(9) . . ?
N6 Y1 P1 147.68(10) . . ?
N6 Y1 S1 147.33(9) . . ?
N6 Y1 N4 76.43(12) . . ?
N13 Y1 P1 79.01(9) . . ?
N13 Y1 O1 95.30(11) . . ?
N13 Y1 S1 89.86(8) . . ?
N13 Y1 N2 99.16(13) . . ?
N13 Y1 N4 170.97(12) . . ?
N13 Y1 N6 112.47(13) . . ?
S2 Y2 S4 84.90(4) . . ?
S2 Y2 Si4 72.85(4) . . ?
S4 Y2 Si4 81.66(4) . . ?
N8 Y2 S2 94.58(9) . . ?
N8 Y2 S4 162.84(10) . . ?
N8 Y2 Si4 114.64(10) . . ?
N8 Y2 N10 74.37(13) . . ?
N8 Y2 N12 88.21(14) . . ?
N10 Y2 S2 92.16(9) . . ?
N10 Y2 S4 88.49(9) . . ?
N10 Y2 Si4 162.66(9) . . ?
N12 Y2 S2 166.69(10) . . ?
N12 Y2 S4 88.61(11) . . ?
N12 Y2 Si4 117.70(12) . . ?
N12 Y2 N10 76.03(14) . . ?
N14 Y2 S2 95.20(10) . . ?
N14 Y2 S4 97.26(11) . . ?
N14 Y2 Si4 26.29(10) . . ?
N14 Y2 N8 99.87(14) . . ?
N14 Y2 N10 171.03(13) . . ?
N14 Y2 N12 97.15(14) . . ?
N1 B1 H1 108.1 . . ?
N3 B1 H1 108.1 . . ?
N3 B1 N1 109.8(4) . . ?
N5 B1 H1 108.1 . . ?
N5 B1 N1 111.4(5) . . ?
N5 B1 N3 111.1(4) . . ?
N7 B2 H2 108.2 . . ?
N9 B2 H2 108.2 . . ?
N9 B2 N7 107.7(4) . . ?
N11 B2 H2 108.2 . . ?
N11 B2 N7 112.4(4) . . ?
N11 B2 N9 111.9(4) . . ?
S3 P1 Y1 151.31(6) . . ?
C40 P1 Y1 99.10(14) . . ?
C40 P1 S3 103.75(15) . . ?
C41 P1 Y1 90.21(15) . . ?
C41 P1 S3 99.63(15) . . ?
C41 P1 C40 106.4(2) . . ?
S4 P2 S3 113.55(8) . . ?
C42 P2 S3 103.72(16) . . ?
C42 P2 S4 112.12(15) . . ?
C42 P2 C43 112.0(2) . . ?
C43 P2 S3 104.65(18) . . ?
C43 P2 S4 110.48(16) . . ?
C31 O1 Y1 127.6(3) . . ?
C34 O1 Y1 128.3(3) . . ?
C34 O1 C31 103.6(4) . . ?
C41 S1 Y1 101.67(17) . . ?
C42 S2 Y2 104.95(15) . . ?
P2 S3 P1 95.17(7) . . ?
P2 S4 Y2 91.41(6) . . ?
N13 Si1 C35 112.8(2) . . ?
N13 Si1 C36 112.5(2) . . ?
N13 Si1 C37 114.7(2) . . ?
C35 Si1 C36 107.5(2) . . ?
C35 Si1 C37 103.0(3) . . ?
C36 Si1 C37 105.6(3) . . ?
N13 Si2 C38 113.7(2) . . ?
N13 Si2 C39 116.6(2) . . ?
N13 Si2 C40 112.63(18) . . ?
C38 Si2 C40 99.9(2) . . ?
C39 Si2 C38 105.9(2) . . ?
C39 Si2 C40 106.5(2) . . ?
N14 Si3 C46 110.8(2) . . ?
N14 Si3 C47 114.6(2) . . ?
N14 Si3 C48 112.6(3) . . ?
C46 Si3 C47 104.8(3) . . ?
C46 Si3 C48 109.6(3) . . ?
C47 Si3 C48 103.9(3) . . ?
N14 Si4 Y2 36.02(12) . . ?
N14 Si4 C43 114.9(2) . . ?
N14 Si4 C44 115.1(3) . . ?
N14 Si4 C45 115.5(3) . . ?
C43 Si4 Y2 86.12(15) . . ?
C44 Si4 Y2 107.4(2) . . ?
C44 Si4 C43 107.2(2) . . ?
C45 Si4 Y2 145.2(2) . . ?
C45 Si4 C43 97.9(3) . . ?
C45 Si4 C44 104.4(3) . . ?
N2 N1 B1 121.8(4) . . ?
C2 N1 B1 129.8(5) . . ?
C2 N1 N2 108.3(4) . . ?
N1 N2 Y1 119.9(3) . . ?
C4 N2 Y1 133.1(3) . . ?
C4 N2 N1 107.0(4) . . ?
N4 N3 B1 122.3(4) . . ?
C7 N3 B1 129.3(4) . . ?
C7 N3 N4 108.4(4) . . ?
N3 N4 Y1 117.1(3) . . ?
C9 N4 Y1 134.9(3) . . ?
C9 N4 N3 106.8(4) . . ?
N6 N5 B1 122.5(4) . . ?
C12 N5 B1 129.7(4) . . ?
C12 N5 N6 107.9(4) . . ?
N5 N6 Y1 119.1(3) . . ?
C14 N6 Y1 134.8(3) . . ?
C14 N6 N5 106.0(4) . . ?
N8 N7 B2 121.7(4) . . ?
C17 N7 B2 128.7(4) . . ?
C17 N7 N8 109.5(4) . . ?
N7 N8 Y2 116.6(3) . . ?
C19 N8 Y2 133.0(4) . . ?
C19 N8 N7 106.4(4) . . ?
N10 N9 B2 119.8(4) . . ?
C22 N9 B2 129.7(4) . . ?
C22 N9 N10 110.5(4) . . ?
N9 N10 Y2 118.1(3) . . ?
C24 N10 Y2 137.9(3) . . ?
C24 N10 N9 104.1(4) . . ?
N12 N11 B2 121.8(4) . . ?
N12 N11 C27 110.0(5) . . ?
C27 N11 B2 128.1(5) . . ?
N11 N12 Y2 118.0(3) . . ?
C29 N12 Y2 132.8(4) . . ?
C29 N12 N11 107.5(5) . . ?
Si1 N13 Y1 121.40(17) . . ?
Si2 N13 Y1 122.95(17) . . ?
Si2 N13 Si1 114.91(19) . . ?
Si3 N14 Y2 124.1(2) . . ?
Si4 N14 Y2 117.69(17) . . ?
Si4 N14 Si3 117.7(2) . . ?
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 . . ?
N1 C2 C1 123.2(6) . . ?
N1 C2 C3 108.7(5) . . ?
C3 C2 C1 128.1(6) . . ?
C2 C3 H3 127.0 . . ?
C2 C3 C4 106.0(5) . . ?
C4 C3 H3 127.0 . . ?
N2 C4 C3 110.0(5) . . ?
N2 C4 C5 122.0(4) . . ?
C3 C4 C5 128.0(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 . . ?
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 121.0(6) . . ?
C8 C7 N3 108.7(5) . . ?
C8 C7 C6 130.3(5) . . ?
C7 C8 H8 126.0 . . ?
C7 C8 C9 108.0(5) . . ?
C9 C8 H8 126.0 . . ?
N4 C9 C8 107.9(5) . . ?
N4 C9 C10 123.0(4) . . ?
C8 C9 C10 128.7(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 . . ?
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 . . ?
N5 C12 C11 121.2(5) . . ?
C13 C12 N5 109.0(5) . . ?
C13 C12 C11 129.8(5) . . ?
C12 C13 H13 126.4 . . ?
C12 C13 C14 107.2(5) . . ?
C14 C13 H13 126.4 . . ?
N6 C14 C13 109.9(4) . . ?
N6 C14 C15 122.0(4) . . ?
C13 C14 C15 128.0(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 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
N7 C17 C16 123.4(5) . . ?
N7 C17 C18 108.5(5) . . ?
C18 C17 C16 128.0(5) . . ?
C17 C18 H18 127.0 . . ?
C17 C18 C19 105.9(5) . . ?
C19 C18 H18 127.0 . . ?
N8 C19 C18 109.6(4) . . ?
N8 C19 C20 120.6(5) . . ?
C18 C19 C20 129.7(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
N9 C22 C21 124.0(5) . . ?
N9 C22 C23 108.0(4) . . ?
C23 C22 C21 128.1(5) . . ?
C22 C23 H23 126.7 . . ?
C22 C23 C24 106.5(4) . . ?
C24 C23 H23 126.7 . . ?
N10 C24 C23 110.9(4) . . ?
N10 C24 C25 119.7(5) . . ?
C23 C24 C25 129.4(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
N11 C27 C26 122.8(7) . . ?
C28 C27 N11 105.7(5) . . ?
C28 C27 C26 131.5(6) . . ?
C27 C28 H28 125.0 . . ?
C27 C28 C29 110.0(6) . . ?
C29 C28 H28 125.0 . . ?
N12 C29 C28 106.7(7) . . ?
N12 C29 C30 122.3(6) . . ?
C28 C29 C30 131.0(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 H31A 110.1 . . ?
O1 C31 H31B 110.1 . . ?
O1 C31 C32 108.1(4) . . ?
H31A C31 H31B 108.4 . . ?
C32 C31 H31A 110.1 . . ?
C32 C31 H31B 110.1 . . ?
C31 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
C31 C32 C33 106.8(5) . . ?
H32A C32 H32B 108.6 . . ?
C33 C32 H32A 110.4 . . ?
C33 C32 H32B 110.4 . . ?
C32 C33 H33A 111.3 . . ?
C32 C33 H33B 111.3 . . ?
H33A C33 H33B 109.2 . . ?
C34 C33 C32 102.4(4) . . ?
C34 C33 H33A 111.3 . . ?
C34 C33 H33B 111.3 . . ?
O1 C34 C33 108.4(4) . . ?
O1 C34 H34A 110.0 . . ?
O1 C34 H34B 110.0 . . ?
C33 C34 H34A 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P1 C40 Si2 118.4(2) . . ?
P1 C40 H40A 107.7 . . ?
P1 C40 H40B 107.7 . . ?
Si2 C40 H40A 107.7 . . ?
Si2 C40 H40B 107.7 . . ?
H40A C40 H40B 107.1 . . ?
S1 C41 P1 107.4(2) . . ?
C42 C41 P1 123.3(4) . . ?
C42 C41 S1 129.3(4) . . ?
S2 C42 P2 115.1(2) . . ?
C41 C42 P2 117.3(4) . . ?
C41 C42 S2 127.7(4) . . ?
P2 C43 Si4 127.0(3) . . ?
P2 C43 H43A 105.6 . . ?
P2 C43 H43B 105.6 . . ?
Si4 C43 H43A 105.6 . . ?
Si4 C43 H43B 105.6 . . ?
H43A C43 H43B 106.1 . . ?
Si4 C44 H44A 109.5 . . ?
Si4 C44 H44B 109.5 . . ?
Si4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si4 C45 H45A 109.5 . . ?
Si4 C45 H45B 109.5 . . ?
Si4 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si3 C46 H46A 109.5 . . ?
Si3 C46 H46B 109.5 . . ?
Si3 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si3 C47 H47A 109.5 . . ?
Si3 C47 H47B 109.5 . . ?
Si3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si3 C48 H48A 109.5 . . ?
Si3 C48 H48B 109.5 . . ?
Si3 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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 P1 C40 Si2 -12.9(3) . . . . ?
Y1 P1 C41 S1 17.19(19) . . . . ?
Y1 P1 C41 C42 -162.1(4) . . . . ?
Y1 O1 C31 C32 144.8(4) . . . . ?
Y1 O1 C34 C33 -138.5(4) . . . . ?
Y1 S1 C41 P1 -19.4(2) . . . . ?
Y1 S1 C41 C42 159.8(4) . . . . ?
Y1 N2 C4 C3 -177.6(3) . . . . ?
Y1 N2 C4 C5 2.8(6) . . . . ?
Y1 N4 C9 C8 -162.9(3) . . . . ?
Y1 N4 C9 C10 11.0(8) . . . . ?
Y1 N6 C14 C13 -175.8(4) . . . . ?
Y1 N6 C14 C15 6.0(8) . . . . ?
Y2 S2 C42 P2 -24.8(2) . . . . ?
Y2 S2 C42 C41 156.6(4) . . . . ?
Y2 Si4 N14 Si3 -171.9(4) . . . . ?
Y2 N8 C19 C18 -156.5(4) . . . . ?
Y2 N8 C19 C20 26.3(8) . . . . ?
Y2 N10 C24 C23 179.9(3) . . . . ?
Y2 N10 C24 C25 0.6(7) . . . . ?
Y2 N12 C29 C28 163.3(4) . . . . ?
Y2 N12 C29 C30 -16.5(8) . . . . ?
B1 N1 N2 Y1 0.9(5) . . . . ?
B1 N1 N2 C4 -177.5(4) . . . . ?
B1 N1 C2 C1 -3.5(9) . . . . ?
B1 N1 C2 C3 176.9(5) . . . . ?
B1 N3 N4 Y1 -13.7(5) . . . . ?
B1 N3 N4 C9 176.8(4) . . . . ?
B1 N3 C7 C6 1.9(8) . . . . ?
B1 N3 C7 C8 -178.6(5) . . . . ?
B1 N5 N6 Y1 -5.1(6) . . . . ?
B1 N5 N6 C14 178.4(5) . . . . ?
B1 N5 C12 C11 0.2(9) . . . . ?
B1 N5 C12 C13 -177.7(6) . . . . ?
B2 N7 N8 Y2 -22.4(6) . . . . ?
B2 N7 N8 C19 177.1(5) . . . . ?
B2 N7 C17 C16 5.7(11) . . . . ?
B2 N7 C17 C18 -176.9(6) . . . . ?
B2 N9 N10 Y2 -1.6(5) . . . . ?
B2 N9 N10 C24 179.8(4) . . . . ?
B2 N9 C22 C21 0.7(8) . . . . ?
B2 N9 C22 C23 -178.3(5) . . . . ?
B2 N11 N12 Y2 15.5(5) . . . . ?
B2 N11 N12 C29 -177.3(4) . . . . ?
B2 N11 C27 C26 -4.0(7) . . . . ?
B2 N11 C27 C28 178.0(5) . . . . ?
P1 C41 C42 P2 4.1(5) . . . . ?
P1 C41 C42 S2 -177.4(2) . . . . ?
O1 C31 C32 C33 11.4(6) . . . . ?
S1 C41 C42 P2 -175.0(3) . . . . ?
S1 C41 C42 S2 3.5(6) . . . . ?
S3 P1 C40 Si2 -175.4(2) . . . . ?
S3 P1 C41 S1 170.11(17) . . . . ?
S3 P1 C41 C42 -9.2(4) . . . . ?
S3 P2 C42 S2 -175.19(18) . . . . ?
S3 P2 C42 C41 3.5(4) . . . . ?
S3 P2 C43 Si4 170.5(3) . . . . ?
S4 P2 C42 S2 61.9(2) . . . . ?
S4 P2 C42 C41 -119.4(3) . . . . ?
S4 P2 C43 Si4 -66.9(3) . . . . ?
N1 B1 N3 N4 70.9(5) . . . . ?
N1 B1 N3 C7 -108.4(5) . . . . ?
N1 B1 N5 N6 -57.5(6) . . . . ?
N1 B1 N5 C12 121.7(6) . . . . ?
N1 N2 C4 C3 0.6(5) . . . . ?
N1 N2 C4 C5 -179.0(4) . . . . ?
N1 C2 C3 C4 0.2(6) . . . . ?
N2 N1 C2 C1 179.8(5) . . . . ?
N2 N1 C2 C3 0.2(6) . . . . ?
N3 B1 N1 N2 -63.1(5) . . . . ?
N3 B1 N1 C2 120.5(5) . . . . ?
N3 B1 N5 N6 65.4(6) . . . . ?
N3 B1 N5 C12 -115.5(6) . . . . ?
N3 N4 C9 C8 3.9(5) . . . . ?
N3 N4 C9 C10 177.8(5) . . . . ?
N3 C7 C8 C9 0.5(6) . . . . ?
N4 N3 C7 C6 -177.5(5) . . . . ?
N4 N3 C7 C8 1.9(6) . . . . ?
N5 B1 N1 N2 60.5(6) . . . . ?
N5 B1 N1 C2 -115.9(5) . . . . ?
N5 B1 N3 N4 -52.8(6) . . . . ?
N5 B1 N3 C7 127.8(5) . . . . ?
N5 N6 C14 C13 0.0(6) . . . . ?
N5 N6 C14 C15 -178.3(5) . . . . ?
N5 C12 C13 C14 -1.5(7) . . . . ?
N6 N5 C12 C11 179.5(5) . . . . ?
N6 N5 C12 C13 1.5(6) . . . . ?
N7 B2 N9 N10 63.0(6) . . . . ?
N7 B2 N9 C22 -118.5(5) . . . . ?
N7 B2 N11 N12 -68.1(6) . . . . ?
N7 B2 N11 C27 114.4(5) . . . . ?
N7 N8 C19 C18 -0.6(6) . . . . ?
N7 N8 C19 C20 -177.8(5) . . . . ?
N7 C17 C18 C19 0.9(8) . . . . ?
N8 N7 C17 C16 -178.7(6) . . . . ?
N8 N7 C17 C18 -1.3(7) . . . . ?
N9 B2 N7 N8 -50.1(7) . . . . ?
N9 B2 N7 C17 125.0(6) . . . . ?
N9 B2 N11 N12 53.3(6) . . . . ?
N9 B2 N11 C27 -124.2(5) . . . . ?
N9 N10 C24 C23 -2.0(5) . . . . ?
N9 N10 C24 C25 178.8(4) . . . . ?
N9 C22 C23 C24 -1.5(5) . . . . ?
N10 N9 C22 C21 179.3(4) . . . . ?
N10 N9 C22 C23 0.3(5) . . . . ?
N11 B2 N7 N8 73.7(6) . . . . ?
N11 B2 N7 C17 -111.2(7) . . . . ?
N11 B2 N9 N10 -61.0(5) . . . . ?
N11 B2 N9 C22 117.4(6) . . . . ?
N11 N12 C29 C28 -1.3(6) . . . . ?
N11 N12 C29 C30 178.9(5) . . . . ?
N11 C27 C28 C29 -1.1(6) . . . . ?
N12 N11 C27 C26 178.3(4) . . . . ?
N12 N11 C27 C28 0.3(6) . . . . ?
N13 Si2 C40 P1 28.7(3) . . . . ?
C1 C2 C3 C4 -179.4(6) . . . . ?
C2 N1 N2 Y1 178.0(3) . . . . ?
C2 N1 N2 C4 -0.5(5) . . . . ?
C2 C3 C4 N2 -0.5(6) . . . . ?
C2 C3 C4 C5 179.1(5) . . . . ?
C6 C7 C8 C9 179.9(6) . . . . ?
C7 N3 N4 Y1 165.8(3) . . . . ?
C7 N3 N4 C9 -3.7(5) . . . . ?
C7 C8 C9 N4 -2.9(6) . . . . ?
C7 C8 C9 C10 -176.2(5) . . . . ?
C11 C12 C13 C14 -179.3(6) . . . . ?
C12 N5 N6 Y1 175.6(3) . . . . ?
C12 N5 N6 C14 -0.9(6) . . . . ?
C12 C13 C14 N6 0.9(7) . . . . ?
C12 C13 C14 C15 179.1(6) . . . . ?
C16 C17 C18 C19 178.2(7) . . . . ?
C17 N7 N8 Y2 161.7(4) . . . . ?
C17 N7 N8 C19 1.2(6) . . . . ?
C17 C18 C19 N8 -0.2(8) . . . . ?
C17 C18 C19 C20 176.7(6) . . . . ?
C21 C22 C23 C24 179.5(5) . . . . ?
C22 N9 N10 Y2 179.6(3) . . . . ?
C22 N9 N10 C24 1.0(5) . . . . ?
C22 C23 C24 N10 2.2(5) . . . . ?
C22 C23 C24 C25 -178.6(5) . . . . ?
C26 C27 C28 C29 -178.9(5) . . . . ?
C27 N11 N12 Y2 -166.6(3) . . . . ?
C27 N11 N12 C29 0.7(5) . . . . ?
C27 C28 C29 N12 1.5(7) . . . . ?
C27 C28 C29 C30 -178.7(6) . . . . ?
C31 O1 C34 C33 33.6(5) . . . . ?
C31 C32 C33 C34 8.6(6) . . . . ?
C32 C33 C34 O1 -26.3(6) . . . . ?
C34 O1 C31 C32 -27.5(5) . . . . ?
C35 Si1 N13 Y1 -14.7(3) . . . . ?
C35 Si1 N13 Si2 155.7(2) . . . . ?
C36 Si1 N13 Y1 107.1(3) . . . . ?
C36 Si1 N13 Si2 -82.5(3) . . . . ?
C37 Si1 N13 Y1 -132.2(2) . . . . ?
C37 Si1 N13 Si2 38.2(3) . . . . ?
C38 Si2 N13 Y1 -146.0(2) . . . . ?
C38 Si2 N13 Si1 43.7(3) . . . . ?
C38 Si2 C40 P1 149.7(3) . . . . ?
C39 Si2 N13 Y1 90.3(3) . . . . ?
C39 Si2 N13 Si1 -80.0(3) . . . . ?
C39 Si2 C40 P1 -100.3(3) . . . . ?
C40 P1 C41 S1 -82.4(2) . . . . ?
C40 P1 C41 C42 98.4(4) . . . . ?
C40 Si2 N13 Y1 -33.3(3) . . . . ?
C40 Si2 N13 Si1 156.5(2) . . . . ?
C41 P1 C40 Si2 80.0(3) . . . . ?
C42 P2 C43 Si4 58.8(4) . . . . ?
C43 P2 C42 S2 -62.9(3) . . . . ?
C43 P2 C42 C41 115.8(4) . . . . ?
C43 Si4 N14 Y2 -40.0(3) . . . . ?
C43 Si4 N14 Si3 148.1(3) . . . . ?
C44 Si4 N14 Y2 85.3(3) . . . . ?
C44 Si4 N14 Si3 -86.6(3) . . . . ?
C45 Si4 N14 Y2 -152.9(3) . . . . ?
C45 Si4 N14 Si3 35.2(4) . . . . ?
C46 Si3 N14 Y2 -119.7(3) . . . . ?
C46 Si3 N14 Si4 51.6(4) . . . . ?
C47 Si3 N14 Y2 -1.4(4) . . . . ?
C47 Si3 N14 Si4 169.9(3) . . . . ?
C48 Si3 N14 Y2 117.2(3) . . . . ?
C48 Si3 N14 Si4 -71.5(4) . . . . ?

_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 -0.270 -0.470 -0.435 4139.6 77.7 THF


_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_81027a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1879581'
loop_
_audit_author_name
_audit_author_address
'Tian Haiwen' 'Fudan University, chemistry department'
_audit_update_record             
;
2018-11-17 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H104 B2 N16 O4 P2 Si4 Y2'
_chemical_formula_weight         1535.37

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'
Y Y -0.4654 1.5873 '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'
B B 0.0070 0.0029 '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'
P P 0.2543 0.3332 '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'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.799(5)
_cell_length_b                   13.614(8)
_cell_length_c                   16.654(5)
_cell_angle_alpha                95.00(3)
_cell_angle_beta                 90.66(3)
_cell_angle_gamma                106.51(3)
_cell_volume                     2336.9(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      60.71

_exptl_crystal_description       noodle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_F_000             806
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.879
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3592
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47301
_diffrn_reflns_av_unetI/netI     0.1205
_diffrn_reflns_av_R_equivalents  0.1858
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.959
_diffrn_reflns_theta_max         48.498
_diffrn_reflns_theta_full        48.498
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             6566
_reflns_number_gt                4887
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2700P)²+0.6772P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6566
_refine_ls_number_parameters     435
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_gt           0.1277
_refine_ls_wR_factor_ref         0.3577
_refine_ls_wR_factor_gt          0.3316
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.16955(9) 0.86210(7) 0.22972(5) 0.0192(4) Uani 1 1 d . . . . .
B1 B 0.1043(12) 0.6786(10) 0.3693(7) 0.025(3) Uani 1 1 d . U . . .
H1 H 0.0863 0.6283 0.4094 0.030 Uiso 1 1 calc R U . . .
P1 P 0.0009(3) 1.0063(2) 0.06660(16) 0.0242(7) Uani 1 1 d . . . . .
Si1 Si 0.1874(3) 1.0849(2) 0.36570(17) 0.0275(8) Uani 1 1 d . . . . .
Si2 Si 0.2263(3) 1.1122(2) 0.19397(17) 0.0233(7) Uani 1 1 d . . . . .
O1 O 0.0427(7) 0.8405(5) 0.1276(4) 0.0248(17) Uani 1 1 d . . . . .
O2 O 0.3580(7) 0.8482(6) 0.1589(5) 0.0310(19) Uani 1 1 d . . . . .
N1 N 0.1070(9) 0.6201(7) 0.2863(5) 0.025(2) Uani 1 1 d . . . . .
N2 N 0.1216(9) 0.6726(7) 0.2194(5) 0.025(2) Uani 1 1 d . . . . .
N3 N 0.2382(9) 0.7558(7) 0.3917(5) 0.025(2) Uani 1 1 d . U . . .
N4 N 0.2939(9) 0.8293(7) 0.3425(6) 0.030(2) Uani 1 1 d . . . . .
N5 N -0.0030(8) 0.7313(6) 0.3716(5) 0.022(2) Uani 1 1 d . U . . .
N6 N -0.0047(8) 0.8030(7) 0.3164(5) 0.023(2) Uani 1 1 d . . . . .
N7 N 0.1966(8) 1.0316(7) 0.2695(5) 0.023(2) Uani 1 1 d . . . . .
N8 N -0.1477(9) 0.8106(7) 0.0483(6) 0.031(2) Uani 1 1 d . . . . .
C1 C 0.0666(15) 0.4439(9) 0.3276(8) 0.048(4) Uani 1 1 d . . . . .
H1A H 0.1373 0.4661 0.3667 0.072 Uiso 1 1 calc R U . . .
H1B H 0.0643 0.3775 0.3018 0.072 Uiso 1 1 calc R U . . .
H1C H -0.0131 0.4396 0.3539 0.072 Uiso 1 1 calc R U . . .
C2 C 0.0840(13) 0.5179(8) 0.2669(7) 0.035(3) Uani 1 1 d . . . . .
C3 C 0.0834(13) 0.5020(10) 0.1846(7) 0.040(3) Uani 1 1 d . . . . .
H3 H 0.0684 0.4393 0.1536 0.048 Uiso 1 1 calc R U . . .
C4 C 0.1100(11) 0.5998(9) 0.1569(7) 0.030(3) Uani 1 1 d . . . . .
C5 C 0.1168(14) 0.6261(12) 0.0715(7) 0.046(3) Uani 1 1 d . . . . .
H5A H 0.0564 0.6641 0.0619 0.069 Uiso 1 1 calc R U . . .
H5B H 0.0956 0.5639 0.0358 0.069 Uiso 1 1 calc R U . . .
H5C H 0.2026 0.6671 0.0619 0.069 Uiso 1 1 calc R U . . .
C6 C 0.2864(15) 0.6910(11) 0.5209(8) 0.054(4) Uani 1 1 d . . . . .
H6A H 0.2170 0.7050 0.5508 0.081 Uiso 1 1 calc R U . . .
H6B H 0.3610 0.7024 0.5562 0.081 Uiso 1 1 calc R U . . .
H6C H 0.2607 0.6207 0.4979 0.081 Uiso 1 1 calc R U . . .
C7 C 0.3189(12) 0.7616(9) 0.4542(7) 0.036(3) Uani 1 1 d . . . . .
C8 C 0.4326(12) 0.8415(10) 0.4456(7) 0.041(3) Uani 1 1 d . . . . .
H8 H 0.5059 0.8626 0.4798 0.049 Uiso 1 1 calc R U . . .
C9 C 0.4113(12) 0.8814(9) 0.3756(7) 0.035(3) Uani 1 1 d . . . . .
C10 C 0.4993(11) 0.9730(9) 0.3404(8) 0.037(3) Uani 1 1 d . . . . .
H10A H 0.5864 0.9684 0.3421 0.056 Uiso 1 1 calc R U . . .
H10B H 0.4956 1.0350 0.3711 0.056 Uiso 1 1 calc R U . . .
H10C H 0.4721 0.9739 0.2854 0.056 Uiso 1 1 calc R U . . .
C11 C -0.1462(14) 0.6296(10) 0.4704(8) 0.044(3) Uani 1 1 d . . . . .
H11A H -0.1522 0.5627 0.4441 0.065 Uiso 1 1 calc R U . . .
H11B H -0.2275 0.6293 0.4932 0.065 Uiso 1 1 calc R U . . .
H11C H -0.0800 0.6466 0.5124 0.065 Uiso 1 1 calc R U . . .
C12 C -0.1132(10) 0.7079(8) 0.4101(6) 0.026(3) Uani 1 1 d . . . . .
C13 C -0.1903(10) 0.7624(9) 0.3829(6) 0.029(3) Uani 1 1 d . . . . .
H13 H -0.2727 0.7606 0.3995 0.034 Uiso 1 1 calc R U . . .
C14 C -0.1195(11) 0.8228(10) 0.3238(6) 0.029(3) Uani 1 1 d . . . . .
C15 C -0.1600(12) 0.8927(10) 0.2743(7) 0.036(3) Uani 1 1 d . . . . .
H15A H -0.0867 0.9497 0.2656 0.054 Uiso 1 1 calc R U . . .
H15B H -0.2245 0.9177 0.3015 0.054 Uiso 1 1 calc R U . . .
H15C H -0.1952 0.8566 0.2233 0.054 Uiso 1 1 calc R U . . .
C16 C 0.1908(15) 1.0001(10) 0.4467(7) 0.045(4) Uani 1 1 d . . . . .
H16A H 0.1172 0.9403 0.4395 0.068 Uiso 1 1 calc R U . . .
H16B H 0.1883 1.0367 0.4983 0.068 Uiso 1 1 calc R U . . .
H16C H 0.2686 0.9793 0.4441 0.068 Uiso 1 1 calc R U . . .
C17 C 0.3277(12) 1.2035(10) 0.3908(7) 0.041(3) Uani 1 1 d . . . . .
H17A H 0.4069 1.1884 0.3771 0.061 Uiso 1 1 calc R U . . .
H17B H 0.3302 1.2247 0.4475 0.061 Uiso 1 1 calc R U . . .
H17C H 0.3176 1.2579 0.3606 0.061 Uiso 1 1 calc R U . . .
C18 C 0.0359(13) 1.1270(12) 0.3825(7) 0.046(4) Uani 1 1 d . . . . .
H18A H 0.0322 1.1768 0.3458 0.069 Uiso 1 1 calc R U . . .
H18B H 0.0377 1.1572 0.4370 0.069 Uiso 1 1 calc R U . . .
H18C H -0.0388 1.0684 0.3733 0.069 Uiso 1 1 calc R U . . .
C19 C 0.4010(11) 1.1788(9) 0.1871(7) 0.035(3) Uani 1 1 d . . . . .
H19A H 0.4296 1.2280 0.2333 0.052 Uiso 1 1 calc R U . . .
H19B H 0.4146 1.2137 0.1389 0.052 Uiso 1 1 calc R U . . .
H19C H 0.4490 1.1292 0.1856 0.052 Uiso 1 1 calc R U . . .
C20 C 0.1426(12) 1.2171(9) 0.2020(7) 0.031(3) Uani 1 1 d . . . . .
H20A H 0.0519 1.1872 0.2085 0.047 Uiso 1 1 calc R U . . .
H20B H 0.1551 1.2521 0.1538 0.047 Uiso 1 1 calc R U . . .
H20C H 0.1785 1.2653 0.2477 0.047 Uiso 1 1 calc R U . . .
C21 C 0.1748(10) 1.0444(9) 0.0894(7) 0.026(3) Uani 1 1 d . . . . .
H21A H 0.2175 1.0896 0.0499 0.032 Uiso 1 1 calc R U . . .
H21B H 0.2045 0.9834 0.0834 0.032 Uiso 1 1 calc R U . . .
C22 C -0.0380(11) 0.8678(9) 0.0816(7) 0.030(3) Uani 1 1 d . . . . .
C23 C -0.1971(10) 0.7042(9) 0.0588(6) 0.026(3) Uani 1 1 d . . . . .
C24 C -0.2750(12) 0.6450(10) -0.0060(8) 0.042(3) Uani 1 1 d . . . . .
H24 H -0.2885 0.6745 -0.0524 0.050 Uiso 1 1 calc R U . . .
C25 C -0.3323(13) 0.5396(11) 0.0013(8) 0.047(3) Uani 1 1 d . . . . .
H25 H -0.3814 0.4990 -0.0421 0.057 Uiso 1 1 calc R U . . .
C26 C -0.3178(15) 0.4946(10) 0.0709(9) 0.050(4) Uani 1 1 d . . . . .
H26 H -0.3598 0.4256 0.0754 0.060 Uiso 1 1 calc R U . . .
C27 C -0.2405(12) 0.5539(8) 0.1329(8) 0.036(3) Uani 1 1 d . . . . .
H27 H -0.2290 0.5249 0.1799 0.043 Uiso 1 1 calc R U . . .
C28 C -0.1797(12) 0.6559(10) 0.1265(7) 0.036(3) Uani 1 1 d . . . . .
H28 H -0.1251 0.6940 0.1687 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4265(14) 0.7720(12) 0.1741(9) 0.052(4) Uani 1 1 d . . . . .
H29A H 0.4857 0.7962 0.2206 0.063 Uiso 1 1 calc R U . . .
H29B H 0.3655 0.7071 0.1843 0.063 Uiso 1 1 calc R U . . .
C30 C 0.496(2) 0.7594(17) 0.1028(14) 0.107(9) Uani 1 1 d . . . . .
H30A H 0.5777 0.7481 0.1176 0.128 Uiso 1 1 calc R U . . .
H30B H 0.4463 0.6999 0.0682 0.128 Uiso 1 1 calc R U . . .
C31 C 0.519(2) 0.8492(16) 0.0604(13) 0.091(6) Uani 1 1 d . U . . .
H31A H 0.5091 0.8310 0.0026 0.109 Uiso 1 1 calc R U . . .
H31B H 0.6056 0.8945 0.0730 0.109 Uiso 1 1 calc R U . . .
C32 C 0.4129(17) 0.9021(14) 0.0917(11) 0.073(6) Uani 1 1 d . . . . .
H32A H 0.4520 0.9745 0.1083 0.087 Uiso 1 1 calc R U . . .
H32B H 0.3473 0.8955 0.0497 0.087 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 O1 2.117(7) . ?
Y1 N7 2.279(9) . ?
Y1 N6 2.383(8) . ?
Y1 O2 2.409(7) . ?
Y1 N4 2.442(9) . ?
Y1 N2 2.473(9) . ?
B1 N5 1.525(15) . ?
B1 N1 1.538(15) . ?
B1 N3 1.546(16) . ?
B1 H1 0.9800 . ?
P1 C21 1.826(11) . ?
P1 C22 1.851(12) . ?
P1 P1 2.209(5) 2_575 ?
Si1 N7 1.715(9) . ?
Si1 C16 1.857(12) . ?
Si1 C17 1.886(13) . ?
Si1 C18 1.898(13) . ?
Si2 N7 1.716(9) . ?
Si2 C19 1.856(12) . ?
Si2 C20 1.891(11) . ?
Si2 C21 1.898(11) . ?
O1 C22 1.305(13) . ?
O2 C32 1.433(15) . ?
O2 C29 1.472(13) . ?
N1 C2 1.351(14) . ?
N1 N2 1.363(11) . ?
N2 C4 1.352(15) . ?
N3 C7 1.333(15) . ?
N3 N4 1.358(12) . ?
N4 C9 1.348(15) . ?
N5 C12 1.328(13) . ?
N5 N6 1.402(11) . ?
N6 C14 1.346(14) . ?
N8 C22 1.305(15) . ?
N8 C23 1.422(14) . ?
C1 C2 1.465(16) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.368(17) . ?
C3 C4 1.400(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.494(16) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.511(15) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.408(17) . ?
C8 C9 1.372(16) . ?
C8 H8 0.9300 . ?
C9 C10 1.506(17) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.501(15) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.360(15) . ?
C13 C14 1.424(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.463(15) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 C28 1.390(16) . ?
C23 C24 1.401(17) . ?
C24 C25 1.408(19) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(18) . ?
C25 H25 0.9300 . ?
C26 C27 1.366(19) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(17) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.44(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.43(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.59(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?

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 N7 100.9(3) . . ?
O1 Y1 N6 92.3(3) . . ?
N7 Y1 N6 94.0(3) . . ?
O1 Y1 O2 97.5(3) . . ?
N7 Y1 O2 108.1(3) . . ?
N6 Y1 O2 153.5(3) . . ?
O1 Y1 N4 162.3(3) . . ?
N7 Y1 N4 96.2(3) . . ?
N6 Y1 N4 81.9(3) . . ?
O2 Y1 N4 81.3(3) . . ?
O1 Y1 N2 86.5(3) . . ?
N7 Y1 N2 166.3(3) . . ?
N6 Y1 N2 74.1(3) . . ?
O2 Y1 N2 82.0(3) . . ?
N4 Y1 N2 75.8(3) . . ?
N5 B1 N1 111.4(9) . . ?
N5 B1 N3 111.9(9) . . ?
N1 B1 N3 110.1(9) . . ?
N5 B1 H1 107.7 . . ?
N1 B1 H1 107.7 . . ?
N3 B1 H1 107.7 . . ?
C21 P1 C22 99.5(5) . . ?
C21 P1 P1 100.2(4) . 2_575 ?
C22 P1 P1 98.8(4) . 2_575 ?
N7 Si1 C16 115.1(5) . . ?
N7 Si1 C17 110.8(5) . . ?
C16 Si1 C17 105.5(6) . . ?
N7 Si1 C18 113.8(5) . . ?
C16 Si1 C18 104.8(6) . . ?
C17 Si1 C18 106.1(6) . . ?
N7 Si2 C19 112.4(5) . . ?
N7 Si2 C20 115.4(5) . . ?
C19 Si2 C20 105.9(6) . . ?
N7 Si2 C21 113.9(5) . . ?
C19 Si2 C21 104.6(5) . . ?
C20 Si2 C21 103.7(5) . . ?
C22 O1 Y1 153.1(7) . . ?
C32 O2 C29 109.2(9) . . ?
C32 O2 Y1 127.2(7) . . ?
C29 O2 Y1 123.2(6) . . ?
C2 N1 N2 111.6(9) . . ?
C2 N1 B1 129.1(9) . . ?
N2 N1 B1 119.0(8) . . ?
C4 N2 N1 104.8(8) . . ?
C4 N2 Y1 133.7(7) . . ?
N1 N2 Y1 121.4(6) . . ?
C7 N3 N4 109.1(9) . . ?
C7 N3 B1 129.8(9) . . ?
N4 N3 B1 120.9(8) . . ?
C9 N4 N3 107.5(9) . . ?
C9 N4 Y1 131.5(7) . . ?
N3 N4 Y1 120.4(7) . . ?
C12 N5 N6 110.1(8) . . ?
C12 N5 B1 129.3(8) . . ?
N6 N5 B1 119.5(8) . . ?
C14 N6 N5 105.9(8) . . ?
C14 N6 Y1 132.2(7) . . ?
N5 N6 Y1 121.9(6) . . ?
Si1 N7 Si2 117.7(5) . . ?
Si1 N7 Y1 126.9(5) . . ?
Si2 N7 Y1 115.5(4) . . ?
C22 N8 C23 122.6(9) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 107.4(10) . . ?
N1 C2 C1 122.8(11) . . ?
C3 C2 C1 129.8(11) . . ?
C2 C3 C4 105.6(11) . . ?
C2 C3 H3 127.2 . . ?
C4 C3 H3 127.2 . . ?
N2 C4 C3 110.5(10) . . ?
N2 C4 C5 121.6(11) . . ?
C3 C4 C5 127.8(12) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 108.6(9) . . ?
N3 C7 C6 122.9(11) . . ?
C8 C7 C6 128.5(11) . . ?
C9 C8 C7 104.7(10) . . ?
C9 C8 H8 127.7 . . ?
C7 C8 H8 127.7 . . ?
N4 C9 C8 110.0(10) . . ?
N4 C9 C10 122.9(10) . . ?
C8 C9 C10 127.0(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 108.9(9) . . ?
N5 C12 C11 124.1(10) . . ?
C13 C12 C11 126.9(10) . . ?
C12 C13 C14 106.3(9) . . ?
C12 C13 H13 126.9 . . ?
C14 C13 H13 126.9 . . ?
N6 C14 C13 108.8(9) . . ?
N6 C14 C15 122.7(10) . . ?
C13 C14 C15 128.5(10) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C21 Si2 115.0(6) . . ?
P1 C21 H21A 108.5 . . ?
Si2 C21 H21A 108.5 . . ?
P1 C21 H21B 108.5 . . ?
Si2 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
N8 C22 O1 128.1(10) . . ?
N8 C22 P1 115.1(8) . . ?
O1 C22 P1 116.7(8) . . ?
C28 C23 C24 118.5(11) . . ?
C28 C23 N8 126.8(10) . . ?
C24 C23 N8 114.6(10) . . ?
C23 C24 C25 118.1(12) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 H24 121.0 . . ?
C26 C25 C24 122.2(13) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C27 C26 C25 118.4(12) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C26 C27 C28 120.7(12) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 122.1(11) . . ?
C27 C28 H28 119.0 . . ?
C23 C28 H28 119.0 . . ?
C30 C29 O2 106.3(11) . . ?
C30 C29 H29A 110.5 . . ?
O2 C29 H29A 110.5 . . ?
C30 C29 H29B 110.5 . . ?
O2 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
C31 C30 C29 109.8(15) . . ?
C31 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C30 C31 C32 104.1(15) . . ?
C30 C31 H31A 110.9 . . ?
C32 C31 H31A 110.9 . . ?
C30 C31 H31B 110.9 . . ?
C32 C31 H31B 110.9 . . ?
H31A C31 H31B 109.0 . . ?
O2 C32 C31 105.2(12) . . ?
O2 C32 H32A 110.7 . . ?
C31 C32 H32A 110.7 . . ?
O2 C32 H32B 110.7 . . ?
C31 C32 H32B 110.7 . . ?
H32A C32 H32B 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
N5 B1 N1 C2 -115.2(12) . . . . ?
N3 B1 N1 C2 120.0(12) . . . . ?
N5 B1 N1 N2 57.6(12) . . . . ?
N3 B1 N1 N2 -67.2(12) . . . . ?
C2 N1 N2 C4 -1.4(12) . . . . ?
B1 N1 N2 C4 -175.4(9) . . . . ?
C2 N1 N2 Y1 -178.7(8) . . . . ?
B1 N1 N2 Y1 7.3(12) . . . . ?
N5 B1 N3 C7 115.8(12) . . . . ?
N1 B1 N3 C7 -119.7(12) . . . . ?
N5 B1 N3 N4 -67.6(12) . . . . ?
N1 B1 N3 N4 56.8(12) . . . . ?
C7 N3 N4 C9 -0.1(13) . . . . ?
B1 N3 N4 C9 -177.2(10) . . . . ?
C7 N3 N4 Y1 -171.9(8) . . . . ?
B1 N3 N4 Y1 10.9(12) . . . . ?
N1 B1 N5 C12 108.7(12) . . . . ?
N3 B1 N5 C12 -127.6(11) . . . . ?
N1 B1 N5 N6 -58.2(12) . . . . ?
N3 B1 N5 N6 65.5(12) . . . . ?
C12 N5 N6 C14 0.7(12) . . . . ?
B1 N5 N6 C14 170.0(10) . . . . ?
C12 N5 N6 Y1 -177.3(7) . . . . ?
B1 N5 N6 Y1 -8.1(12) . . . . ?
C16 Si1 N7 Si2 -167.3(6) . . . . ?
C17 Si1 N7 Si2 -47.7(7) . . . . ?
C18 Si1 N7 Si2 71.7(8) . . . . ?
C16 Si1 N7 Y1 13.9(9) . . . . ?
C17 Si1 N7 Y1 133.5(6) . . . . ?
C18 Si1 N7 Y1 -107.1(7) . . . . ?
C19 Si2 N7 Si1 82.6(7) . . . . ?
C20 Si2 N7 Si1 -38.9(8) . . . . ?
C21 Si2 N7 Si1 -158.7(5) . . . . ?
C19 Si2 N7 Y1 -98.4(6) . . . . ?
C20 Si2 N7 Y1 140.0(5) . . . . ?
C21 Si2 N7 Y1 20.2(6) . . . . ?
N2 N1 C2 C3 0.0(14) . . . . ?
B1 N1 C2 C3 173.2(11) . . . . ?
N2 N1 C2 C1 179.0(12) . . . . ?
B1 N1 C2 C1 -8(2) . . . . ?
N1 C2 C3 C4 1.3(14) . . . . ?
C1 C2 C3 C4 -177.5(14) . . . . ?
N1 N2 C4 C3 2.2(12) . . . . ?
Y1 N2 C4 C3 179.1(8) . . . . ?
N1 N2 C4 C5 178.3(10) . . . . ?
Y1 N2 C4 C5 -4.8(17) . . . . ?
C2 C3 C4 N2 -2.2(14) . . . . ?
C2 C3 C4 C5 -178.1(12) . . . . ?
N4 N3 C7 C8 -0.4(14) . . . . ?
B1 N3 C7 C8 176.4(11) . . . . ?
N4 N3 C7 C6 179.6(12) . . . . ?
B1 N3 C7 C6 -4(2) . . . . ?
N3 C7 C8 C9 0.7(15) . . . . ?
C6 C7 C8 C9 -179.3(14) . . . . ?
N3 N4 C9 C8 0.5(14) . . . . ?
Y1 N4 C9 C8 171.1(8) . . . . ?
N3 N4 C9 C10 -176.6(11) . . . . ?
Y1 N4 C9 C10 -6.0(18) . . . . ?
C7 C8 C9 N4 -0.8(15) . . . . ?
C7 C8 C9 C10 176.2(12) . . . . ?
N6 N5 C12 C13 -0.4(12) . . . . ?
B1 N5 C12 C13 -168.2(11) . . . . ?
N6 N5 C12 C11 176.9(11) . . . . ?
B1 N5 C12 C11 9.0(18) . . . . ?
N5 C12 C13 C14 -0.1(13) . . . . ?
C11 C12 C13 C14 -177.3(12) . . . . ?
N5 N6 C14 C13 -0.8(12) . . . . ?
Y1 N6 C14 C13 177.0(7) . . . . ?
N5 N6 C14 C15 -178.3(11) . . . . ?
Y1 N6 C14 C15 -0.5(18) . . . . ?
C12 C13 C14 N6 0.6(13) . . . . ?
C12 C13 C14 C15 177.9(12) . . . . ?
C22 P1 C21 Si2 -101.3(6) . . . . ?
P1 P1 C21 Si2 157.9(5) 2_575 . . . ?
N7 Si2 C21 P1 75.6(7) . . . . ?
C19 Si2 C21 P1 -161.3(6) . . . . ?
C20 Si2 C21 P1 -50.6(7) . . . . ?
C23 N8 C22 O1 0.3(19) . . . . ?
C23 N8 C22 P1 -175.2(8) . . . . ?
Y1 O1 C22 N8 -136.4(13) . . . . ?
Y1 O1 C22 P1 39(2) . . . . ?
C21 P1 C22 N8 -161.2(9) . . . . ?
P1 P1 C22 N8 -59.2(9) 2_575 . . . ?
C21 P1 C22 O1 22.7(9) . . . . ?
P1 P1 C22 O1 124.8(8) 2_575 . . . ?
C22 N8 C23 C28 31.8(18) . . . . ?
C22 N8 C23 C24 -150.8(11) . . . . ?
C28 C23 C24 C25 0.4(17) . . . . ?
N8 C23 C24 C25 -177.3(11) . . . . ?
C23 C24 C25 C26 2.5(19) . . . . ?
C24 C25 C26 C27 -3(2) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C26 C27 C28 C23 2(2) . . . . ?
C24 C23 C28 C27 -2.8(18) . . . . ?
N8 C23 C28 C27 174.5(11) . . . . ?
C32 O2 C29 C30 -16(2) . . . . ?
Y1 O2 C29 C30 157.7(13) . . . . ?
O2 C29 C30 C31 24(2) . . . . ?
C29 C30 C31 C32 -21(3) . . . . ?
C29 O2 C32 C31 3.3(18) . . . . ?
Y1 O2 C32 C31 -170.4(10) . . . . ?
C30 C31 C32 O2 11(2) . . . . ?

_refine_diff_density_max         1.049
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.205


