# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_ga_90516b_a
_database_code_depnum_ccdc_archive 'CCDC 2025877'
loop_
_audit_author_name
_audit_author_address
'rare-earth complexes'
;Shanghai University
China
;
_audit_update_record             
;
2020-08-28 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H48 N2 O P Sc Si2'
_chemical_formula_weight         668.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 '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'
Sc Sc 0.3700 1.2039 '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'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8334(3)
_cell_length_b                   28.3891(8)
_cell_length_c                   13.0622(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.6730(10)
_cell_angle_gamma                90
_cell_volume                     3782.79(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      4.01
_cell_measurement_theta_max      56.98

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.924
_shelx_estimated_absorpt_T_min   0.723
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            30846
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.407
_diffrn_reflns_theta_max         57.022
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7729
_reflns_number_gt                6720
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0434P)²+1.2675P] 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         7729
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Sc1 Sc 0.36541(3) 0.33728(2) 0.70151(2) 0.02051(8) Uani 1 1 d . . . . .
P1 P 0.24104(4) 0.41665(2) 0.57084(3) 0.02219(9) Uani 1 1 d . . . . .
Si1 Si 0.64902(4) 0.39431(2) 0.90053(3) 0.02944(11) Uani 1 1 d . . . . .
Si2 Si 0.44407(5) 0.29146(2) 0.47282(3) 0.03182(11) Uani 1 1 d . . . . .
O1 O 0.39481(12) 0.26390(4) 0.99856(9) 0.0346(3) Uani 1 1 d . . . . .
N1 N 0.36997(13) 0.28374(4) 0.82646(10) 0.0258(3) Uani 1 1 d . . . . .
N2 N 0.21780(12) 0.36643(5) 0.75740(10) 0.0250(3) Uani 1 1 d . . . . .
C1 C 0.39633(19) 0.23196(6) 0.83349(14) 0.0365(4) Uani 1 1 d . . . . .
C2 C 0.4503(2) 0.22503(7) 0.95695(15) 0.0426(4) Uani 1 1 d . . . . .
H2A H 0.421834 0.194433 0.977794 0.051 Uiso 1 1 calc R U . . .
H2B H 0.547266 0.226393 0.984385 0.051 Uiso 1 1 calc R U . . .
C3 C 0.36068(14) 0.29659(6) 0.91901(12) 0.0262(3) Uani 1 1 d . . . . .
C4 C 0.31507(15) 0.34103(6) 0.94709(12) 0.0275(3) Uani 1 1 d . . . . .
C5 C 0.23810(15) 0.37259(6) 0.86730(12) 0.0269(3) Uani 1 1 d . . . . .
C6 C 0.18690(18) 0.41244(6) 0.90439(14) 0.0357(4) Uani 1 1 d . . . . .
H6 H 0.131925 0.433694 0.852799 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2150(2) 0.42106(7) 1.01336(15) 0.0434(4) Uani 1 1 d . . . . .
H7 H 0.181357 0.448600 1.035857 0.052 Uiso 1 1 calc R U . . .
C8 C 0.29211(19) 0.39000(7) 1.09134(14) 0.0429(4) Uani 1 1 d . . . . .
H8 H 0.310793 0.396211 1.166510 0.051 Uiso 1 1 calc R U . . .
C9 C 0.34057(17) 0.35054(7) 1.05869(13) 0.0358(4) Uani 1 1 d . . . . .
H9 H 0.392264 0.329111 1.111735 0.043 Uiso 1 1 calc R U . . .
C10 C 0.09321(14) 0.37881(5) 0.68446(11) 0.0235(3) Uani 1 1 d . . . . .
C11 C 0.08457(15) 0.40294(5) 0.58788(11) 0.0234(3) Uani 1 1 d . . . . .
C12 C -0.03836(15) 0.41220(5) 0.51112(12) 0.0272(3) Uani 1 1 d . . . . .
H12 H -0.044065 0.428198 0.445799 0.033 Uiso 1 1 calc R U . . .
C13 C -0.15220(16) 0.39838(6) 0.52885(13) 0.0317(3) Uani 1 1 d . . . . .
H13 H -0.235303 0.404793 0.475930 0.038 Uiso 1 1 calc R U . . .
C14 C -0.14412(16) 0.37512(6) 0.62437(14) 0.0335(4) Uani 1 1 d . . . . .
H14 H -0.221940 0.365794 0.637069 0.040 Uiso 1 1 calc R U . . .
C15 C -0.02297(16) 0.36547(6) 0.70122(13) 0.0309(3) Uani 1 1 d . . . . .
H15 H -0.018611 0.349558 0.766316 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4947(3) 0.21905(8) 0.77921(18) 0.0590(6) Uani 1 1 d . . . . .
H16A H 0.458174 0.226261 0.701421 0.089 Uiso 1 1 calc R U . . .
H16B H 0.514417 0.185315 0.788970 0.089 Uiso 1 1 calc R U . . .
H16C H 0.575387 0.237181 0.812043 0.089 Uiso 1 1 calc R U . . .
C17 C 0.2656(3) 0.20669(7) 0.78296(17) 0.0551(6) Uani 1 1 d . . . . .
H17A H 0.225798 0.216426 0.706930 0.083 Uiso 1 1 calc R U . . .
H17B H 0.206817 0.214825 0.823196 0.083 Uiso 1 1 calc R U . . .
H17C H 0.280182 0.172567 0.786300 0.083 Uiso 1 1 calc R U . . .
C18 C 0.29682(15) 0.47171(5) 0.64341(11) 0.0255(3) Uani 1 1 d . . . . .
C19 C 0.41903(17) 0.48885(6) 0.64639(14) 0.0345(4) Uani 1 1 d . . . . .
H19 H 0.469549 0.471626 0.612206 0.041 Uiso 1 1 calc R U . . .
C20 C 0.46675(19) 0.53080(7) 0.69891(16) 0.0426(4) Uani 1 1 d . . . . .
H20 H 0.549119 0.542525 0.699519 0.051 Uiso 1 1 calc R U . . .
C21 C 0.3950(2) 0.55562(7) 0.75038(15) 0.0433(4) Uani 1 1 d . . . . .
H21 H 0.428340 0.584207 0.787084 0.052 Uiso 1 1 calc R U . . .
C22 C 0.27453(19) 0.53878(6) 0.74840(14) 0.0390(4) Uani 1 1 d . . . . .
H22 H 0.225330 0.555855 0.784021 0.047 Uiso 1 1 calc R U . . .
C23 C 0.22497(17) 0.49716(6) 0.69480(12) 0.0304(3) Uani 1 1 d . . . . .
H23 H 0.141663 0.486004 0.693199 0.037 Uiso 1 1 calc R U . . .
C24 C 0.18662(15) 0.43566(5) 0.42885(12) 0.0253(3) Uani 1 1 d . . . . .
C25 C 0.17136(18) 0.48277(6) 0.39956(13) 0.0325(4) Uani 1 1 d . . . . .
H25 H 0.199905 0.506328 0.454128 0.039 Uiso 1 1 calc R U . . .
C26 C 0.11478(19) 0.49598(7) 0.29129(14) 0.0389(4) Uani 1 1 d . . . . .
H26 H 0.105049 0.528402 0.272247 0.047 Uiso 1 1 calc R U . . .
C27 C 0.07307(19) 0.46229(7) 0.21211(13) 0.0400(4) Uani 1 1 d . . . . .
H27 H 0.033220 0.471359 0.138281 0.048 Uiso 1 1 calc R U . . .
C28 C 0.08881(19) 0.41514(7) 0.23937(14) 0.0399(4) Uani 1 1 d . . . . .
H28 H 0.059617 0.391832 0.184272 0.048 Uiso 1 1 calc R U . . .
C29 C 0.14720(17) 0.40174(6) 0.34709(13) 0.0337(4) Uani 1 1 d . . . . .
H29 H 0.160381 0.369284 0.365216 0.040 Uiso 1 1 calc R U . . .
C30 C 0.56596(15) 0.36669(6) 0.76701(12) 0.0287(3) Uani 1 1 d . . . . .
H30A H 0.624476 0.340655 0.762032 0.034 Uiso 1 1 calc R U . . .
H30B H 0.570601 0.390420 0.712877 0.034 Uiso 1 1 calc R U . . .
C31 C 0.6925(2) 0.34840(8) 1.01028(15) 0.0472(5) Uani 1 1 d . . . . .
H31A H 0.612103 0.334661 1.015970 0.071 Uiso 1 1 calc R U . . .
H31B H 0.743286 0.362938 1.079761 0.071 Uiso 1 1 calc R U . . .
H31C H 0.744919 0.323624 0.992421 0.071 Uiso 1 1 calc R U . . .
C32 C 0.8065(2) 0.42415(10) 0.90908(18) 0.0612(6) Uani 1 1 d . . . . .
H32A H 0.866253 0.401134 0.894987 0.092 Uiso 1 1 calc R U . . .
H32B H 0.846876 0.437535 0.981892 0.092 Uiso 1 1 calc R U . . .
H32C H 0.788634 0.449377 0.854820 0.092 Uiso 1 1 calc R U . . .
C33 C 0.5457(2) 0.44029(7) 0.93435(15) 0.0440(4) Uani 1 1 d . . . . .
H33A H 0.514681 0.462679 0.873978 0.066 Uiso 1 1 calc R U . . .
H33B H 0.597815 0.457029 1.000361 0.066 Uiso 1 1 calc R U . . .
H33C H 0.470289 0.425293 0.946474 0.066 Uiso 1 1 calc R U . . .
C34 C 0.32696(15) 0.29539(6) 0.54812(12) 0.0260(3) Uani 1 1 d . . . . .
H34A H 0.309643 0.262659 0.565660 0.031 Uiso 1 1 calc R U . . .
H34B H 0.243745 0.307440 0.495984 0.031 Uiso 1 1 calc R U . . .
C35 C 0.49142(19) 0.35167(8) 0.44058(16) 0.0463(5) Uani 1 1 d . . . . .
H35A H 0.412933 0.368622 0.395996 0.069 Uiso 1 1 calc R U . . .
H35B H 0.553044 0.348870 0.400556 0.069 Uiso 1 1 calc R U . . .
H35C H 0.533060 0.369020 0.508330 0.069 Uiso 1 1 calc R U . . .
C36 C 0.5978(2) 0.26014(9) 0.55339(19) 0.0586(6) Uani 1 1 d . . . . .
H36A H 0.635647 0.275367 0.624452 0.088 Uiso 1 1 calc R U . . .
H36B H 0.660693 0.261431 0.514354 0.088 Uiso 1 1 calc R U . . .
H36C H 0.577524 0.227196 0.563625 0.088 Uiso 1 1 calc R U . . .
C37 C 0.3761(3) 0.25992(10) 0.33912(18) 0.0672(7) Uani 1 1 d . . . . .
H37A H 0.347294 0.228312 0.351189 0.101 Uiso 1 1 calc R U . . .
H37B H 0.444162 0.257384 0.305467 0.101 Uiso 1 1 calc R U . . .
H37C H 0.301361 0.277600 0.290946 0.101 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
Sc1 N2 2.1357(13) . ?
Sc1 C30 2.2132(16) . ?
Sc1 N1 2.2186(12) . ?
Sc1 C34 2.2450(15) . ?
Sc1 P1 2.8735(4) . ?
P1 C18 1.8226(16) . ?
P1 C11 1.8244(16) . ?
P1 C24 1.8282(15) . ?
Si1 C30 1.8465(16) . ?
Si1 C33 1.867(2) . ?
Si1 C32 1.874(2) . ?
Si1 C31 1.8765(19) . ?
Si2 C34 1.8520(16) . ?
Si2 C36 1.868(2) . ?
Si2 C35 1.873(2) . ?
Si2 C37 1.878(2) . ?
O1 C3 1.3487(18) . ?
O1 C2 1.447(2) . ?
N1 C3 1.299(2) . ?
N1 C1 1.494(2) . ?
N2 C5 1.3881(18) . ?
N2 C10 1.4097(19) . ?
C1 C16 1.511(3) . ?
C1 C17 1.525(3) . ?
C1 C2 1.532(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.446(2) . ?
C4 C5 1.414(2) . ?
C4 C9 1.415(2) . ?
C5 C6 1.415(2) . ?
C6 C7 1.374(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.365(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.400(2) . ?
C10 C11 1.411(2) . ?
C11 C12 1.396(2) . ?
C12 C13 1.386(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
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 C23 1.389(2) . ?
C18 C19 1.399(2) . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.386(2) . ?
C24 C29 1.394(2) . ?
C25 C26 1.390(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.369(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
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 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
N2 Sc1 C30 118.18(6) . . ?
N2 Sc1 N1 81.24(5) . . ?
C30 Sc1 N1 101.44(5) . . ?
N2 Sc1 C34 125.10(5) . . ?
C30 Sc1 C34 114.07(6) . . ?
N1 Sc1 C34 104.19(5) . . ?
N2 Sc1 P1 69.14(3) . . ?
C30 Sc1 P1 97.86(4) . . ?
N1 Sc1 P1 149.77(4) . . ?
C34 Sc1 P1 88.64(4) . . ?
C18 P1 C11 106.17(7) . . ?
C18 P1 C24 102.22(7) . . ?
C11 P1 C24 101.02(7) . . ?
C18 P1 Sc1 110.89(5) . . ?
C11 P1 Sc1 91.69(5) . . ?
C24 P1 Sc1 139.52(5) . . ?
C30 Si1 C33 112.34(8) . . ?
C30 Si1 C32 113.12(9) . . ?
C33 Si1 C32 106.04(11) . . ?
C30 Si1 C31 110.11(9) . . ?
C33 Si1 C31 108.74(9) . . ?
C32 Si1 C31 106.20(11) . . ?
C34 Si2 C36 111.68(8) . . ?
C34 Si2 C35 110.67(8) . . ?
C36 Si2 C35 107.55(11) . . ?
C34 Si2 C37 113.47(9) . . ?
C36 Si2 C37 107.03(12) . . ?
C35 Si2 C37 106.10(11) . . ?
C3 O1 C2 106.03(12) . . ?
C3 N1 C1 106.99(12) . . ?
C3 N1 Sc1 120.18(10) . . ?
C1 N1 Sc1 132.50(10) . . ?
C5 N2 C10 116.74(12) . . ?
C5 N2 Sc1 121.74(10) . . ?
C10 N2 Sc1 121.48(9) . . ?
N1 C1 C16 111.12(15) . . ?
N1 C1 C17 107.80(15) . . ?
C16 C1 C17 112.45(18) . . ?
N1 C1 C2 100.86(14) . . ?
C16 C1 C2 112.54(16) . . ?
C17 C1 C2 111.39(16) . . ?
O1 C2 C1 103.76(13) . . ?
O1 C2 H2A 111.0 . . ?
C1 C2 H2A 111.0 . . ?
O1 C2 H2B 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
N1 C3 O1 115.89(14) . . ?
N1 C3 C4 128.41(14) . . ?
O1 C3 C4 115.68(13) . . ?
C5 C4 C9 120.04(15) . . ?
C5 C4 C3 122.19(13) . . ?
C9 C4 C3 117.56(15) . . ?
N2 C5 C4 122.09(14) . . ?
N2 C5 C6 120.71(14) . . ?
C4 C5 C6 117.13(14) . . ?
C7 C6 C5 121.43(17) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 120.94(17) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 119.35(15) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C4 121.07(17) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
C15 C10 N2 122.23(13) . . ?
C15 C10 C11 118.59(14) . . ?
N2 C10 C11 119.06(13) . . ?
C12 C11 C10 119.59(14) . . ?
C12 C11 P1 124.97(12) . . ?
C10 C11 P1 115.34(11) . . ?
C13 C12 C11 120.93(14) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.64(15) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.20(15) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C10 121.03(15) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C1 C16 H16A 109.5 . . ?
C1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 118.99(15) . . ?
C23 C18 P1 123.76(12) . . ?
C19 C18 P1 117.25(12) . . ?
C20 C19 C18 120.33(17) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.20(18) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.84(17) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 120.47(17) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 120.17(16) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C25 C24 C29 118.56(14) . . ?
C25 C24 P1 122.20(12) . . ?
C29 C24 P1 118.96(12) . . ?
C24 C25 C26 120.80(16) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 120.02(17) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.12(16) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 120.12(16) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C24 120.33(16) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
Si1 C30 Sc1 128.91(8) . . ?
Si1 C30 H30A 105.1 . . ?
Sc1 C30 H30A 105.1 . . ?
Si1 C30 H30B 105.1 . . ?
Sc1 C30 H30B 105.1 . . ?
H30A C30 H30B 105.9 . . ?
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 Sc1 123.46(8) . . ?
Si2 C34 H34A 106.5 . . ?
Sc1 C34 H34A 106.5 . . ?
Si2 C34 H34B 106.5 . . ?
Sc1 C34 H34B 106.5 . . ?
H34A C34 H34B 106.5 . . ?
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 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_refine_diff_density_max         0.293
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_90614b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2025880'
loop_
_audit_author_name
_audit_author_address
S-Y
;shanghai university
China
;
_audit_update_record             
;
2020-12-10 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H52.50 N2 O2 S Si2 Y'
_chemical_formula_weight         710.44

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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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'

_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                   10.9957(3)
_cell_length_b                   11.6568(3)
_cell_length_c                   14.7462(4)
_cell_angle_alpha                86.602(2)
_cell_angle_beta                 83.774(2)
_cell_angle_gamma                85.085(2)
_cell_volume                     1869.65(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      59.33

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             751
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.372
_shelx_estimated_absorpt_T_min   0.675
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6074
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            22702
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.125
_diffrn_reflns_theta_max         57.998
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7884
_reflns_number_gt                7325
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0438P)²+0.4791P] 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         7884
_refine_ls_number_parameters     451
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.053
_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 0.64823(2) 0.23970(2) 0.25663(2) 0.02374(6) Uani 1 1 d . . . . .
S1 S 0.57036(4) 0.14120(4) 0.44345(3) 0.02810(10) Uani 1 1 d . . . . .
Si1 Si 0.37020(4) 0.12145(4) 0.15775(3) 0.03013(11) Uani 1 1 d . . . . .
O1 O 0.69392(13) 0.62073(12) 0.23159(11) 0.0404(3) Uani 1 1 d . . . . .
O2 O 0.76607(13) 0.06038(12) 0.27588(10) 0.0395(3) Uani 1 1 d . . . . .
N1 N 0.76079(12) 0.30306(13) 0.37146(10) 0.0258(3) Uani 1 1 d . . . . .
N2 N 0.61542(13) 0.44845(13) 0.24861(10) 0.0282(3) Uani 1 1 d . . . . .
C1 C 0.68154(15) 0.19244(15) 0.50605(12) 0.0277(3) Uani 1 1 d . . . . .
C2 C 0.76456(15) 0.26918(15) 0.46292(11) 0.0258(3) Uani 1 1 d . . . . .
C3 C 0.84260(16) 0.31256(17) 0.52129(13) 0.0317(4) Uani 1 1 d . . . . .
H3 H 0.896678 0.368758 0.497176 0.038 Uiso 1 1 calc R U . . .
C4 C 0.84222(18) 0.27548(18) 0.61207(13) 0.0370(4) Uani 1 1 d . . . . .
H4 H 0.897231 0.305527 0.648293 0.044 Uiso 1 1 calc R U . . .
C5 C 0.76378(19) 0.19577(19) 0.65146(13) 0.0387(4) Uani 1 1 d . . . . .
H5 H 0.765839 0.169351 0.713511 0.046 Uiso 1 1 calc R U . . .
C6 C 0.68225(18) 0.15549(17) 0.59818(12) 0.0343(4) Uani 1 1 d . . . . .
H6 H 0.626054 0.102159 0.624312 0.041 Uiso 1 1 calc R U . . .
C7 C 0.85628(15) 0.36474(15) 0.32826(11) 0.0265(3) Uani 1 1 d . . . . .
C8 C 0.98096(16) 0.33014(17) 0.33846(13) 0.0327(4) Uani 1 1 d . . . . .
H8 H 0.999996 0.263238 0.375873 0.039 Uiso 1 1 calc R U . . .
C9 C 1.07540(16) 0.39030(19) 0.29594(14) 0.0376(4) Uani 1 1 d . . . . .
H9 H 1.157874 0.364598 0.304582 0.045 Uiso 1 1 calc R U . . .
C10 C 1.05117(18) 0.4879(2) 0.24071(14) 0.0393(4) Uani 1 1 d . . . . .
H10 H 1.116404 0.530146 0.212418 0.047 Uiso 1 1 calc R U . . .
C11 C 0.93115(17) 0.52319(18) 0.22718(13) 0.0349(4) Uani 1 1 d . . . . .
H11 H 0.914234 0.589800 0.188884 0.042 Uiso 1 1 calc R U . . .
C12 C 0.83373(15) 0.46227(15) 0.26909(12) 0.0276(3) Uani 1 1 d . . . . .
C13 C 0.70898(16) 0.50652(15) 0.25074(12) 0.0281(3) Uani 1 1 d . . . . .
C14 C 0.51124(17) 0.53045(17) 0.22244(14) 0.0348(4) Uani 1 1 d . . . . .
C15 C 0.5654(2) 0.6478(2) 0.2209(2) 0.0512(6) Uani 1 1 d . . . . .
H15A H 0.555045 0.691626 0.162282 0.061 Uiso 1 1 calc R U . . .
H15B H 0.524843 0.693946 0.271504 0.061 Uiso 1 1 calc R U . . .
C16 C 0.43369(15) 0.22660(16) 0.48195(11) 0.0287(3) Uani 1 1 d . . . . .
C17 C 0.43588(18) 0.33866(18) 0.50794(14) 0.0362(4) Uani 1 1 d . . . . .
H17 H 0.511964 0.371642 0.507849 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3266(2) 0.4027(2) 0.53414(15) 0.0430(5) Uani 1 1 d . . . . .
H18 H 0.328154 0.479202 0.552534 0.052 Uiso 1 1 calc R U . . .
C19 C 0.21572(19) 0.3556(2) 0.53357(15) 0.0433(5) Uani 1 1 d . . . . .
H19 H 0.141173 0.399690 0.551534 0.052 Uiso 1 1 calc R U . . .
C20 C 0.21345(18) 0.2446(2) 0.50688(14) 0.0420(5) Uani 1 1 d . . . . .
H20 H 0.136978 0.212825 0.505642 0.050 Uiso 1 1 calc R U . . .
C21 C 0.32228(17) 0.17859(18) 0.48167(13) 0.0356(4) Uani 1 1 d . . . . .
H21 H 0.320348 0.101554 0.464482 0.043 Uiso 1 1 calc R U . . .
C22 C 0.4018(2) 0.5231(2) 0.29387(19) 0.0522(6) Uani 1 1 d . . . . .
H22A H 0.373351 0.445460 0.296684 0.078 Uiso 1 1 calc R U . . .
H22B H 0.335491 0.579638 0.277521 0.078 Uiso 1 1 calc R U . . .
H22C H 0.425739 0.539551 0.353586 0.078 Uiso 1 1 calc R U . . .
C23 C 0.4794(3) 0.5029(3) 0.12899(18) 0.0633(8) Uani 1 1 d . . . . .
H23A H 0.553592 0.501682 0.085586 0.095 Uiso 1 1 calc R U . . .
H23B H 0.418259 0.561996 0.108248 0.095 Uiso 1 1 calc R U . . .
H23C H 0.445941 0.427358 0.132742 0.095 Uiso 1 1 calc R U . . .
C24 C 0.44313(16) 0.18305(19) 0.24814(13) 0.0364(4) Uani 1 1 d . . . . .
H24A H 0.429467 0.128052 0.301330 0.044 Uiso 1 1 calc R U . . .
H24B H 0.389281 0.253209 0.263414 0.044 Uiso 1 1 calc R U . . .
C25 C 0.4508(2) -0.0216(2) 0.12623(17) 0.0477(5) Uani 1 1 d . . . . .
H25A H 0.534880 -0.010540 0.099795 0.071 Uiso 1 1 calc R U . . .
H25B H 0.406702 -0.055553 0.081458 0.071 Uiso 1 1 calc R U . . .
H25C H 0.452722 -0.073349 0.181007 0.071 Uiso 1 1 calc R U . . .
C26 C 0.20777(18) 0.0903(2) 0.19905(17) 0.0439(5) Uani 1 1 d . . . . .
H26A H 0.207221 0.040203 0.254814 0.066 Uiso 1 1 calc R U . . .
H26B H 0.172785 0.051794 0.151795 0.066 Uiso 1 1 calc R U . . .
H26C H 0.158719 0.162836 0.212048 0.066 Uiso 1 1 calc R U . . .
C27 C 0.3635(2) 0.2174(2) 0.05122(15) 0.0456(5) Uani 1 1 d . . . . .
H27A H 0.316123 0.290219 0.065965 0.068 Uiso 1 1 calc R U . . .
H27B H 0.323828 0.179100 0.006233 0.068 Uiso 1 1 calc R U . . .
H27C H 0.446900 0.232932 0.025876 0.068 Uiso 1 1 calc R U . . .
C28 C 0.71899(18) 0.23605(19) 0.09720(13) 0.0372(4) Uani 0.914(3) 1 d . . P A 1
H28A H 0.730363 0.152367 0.087382 0.045 Uiso 0.914(3) 1 calc R U P A 1
H28B H 0.644019 0.263467 0.068181 0.045 Uiso 0.914(3) 1 calc R U P A 1
C29 C 0.8226(2) 0.4545(2) 0.00532(15) 0.0405(5) Uani 0.914(3) 1 d . U P A 1
H29A H 0.744000 0.479436 -0.018054 0.061 Uiso 0.914(3) 1 calc R U P A 1
H29B H 0.889807 0.482336 -0.037146 0.061 Uiso 0.914(3) 1 calc R U P A 1
H29C H 0.824723 0.485980 0.065230 0.061 Uiso 0.914(3) 1 calc R U P A 1
C30 C 0.9967(2) 0.2498(3) 0.0531(2) 0.0592(8) Uani 0.914(3) 1 d . U P A 1
H30A H 1.003348 0.281503 0.112266 0.089 Uiso 0.914(3) 1 calc R U P A 1
H30B H 1.059213 0.279920 0.007475 0.089 Uiso 0.914(3) 1 calc R U P A 1
H30C H 1.009284 0.165557 0.058469 0.089 Uiso 0.914(3) 1 calc R U P A 1
C31 C 0.8404(7) 0.2397(5) -0.1016(3) 0.0486(8) Uani 0.914(3) 1 d . U P A 1
H31A H 0.852547 0.155312 -0.099177 0.073 Uiso 0.914(3) 1 calc R U P A 1
H31B H 0.906952 0.271880 -0.142168 0.073 Uiso 0.914(3) 1 calc R U P A 1
H31C H 0.761601 0.264139 -0.124901 0.073 Uiso 0.914(3) 1 calc R U P A 1
Si2 Si 0.84042(5) 0.29290(8) 0.01669(4) 0.0299(2) Uani 0.914(3) 1 d . U P A 1
C28' C 0.71899(18) 0.23605(19) 0.09720(13) 0.0372(4) Uani 0.086(3) 1 d . . P A
2
H28C H 0.669841 0.176779 0.077124 0.045 Uiso 0.086(3) 1 calc R U P A 2
H28D H 0.680507 0.310151 0.073590 0.045 Uiso 0.086(3) 1 calc R U P A 2
C29' C 0.934(3) 0.068(2) 0.029(2) 0.080(11) Uani 0.086(3) 1 d D U P A 2
H29D H 0.930376 0.042399 0.093434 0.120 Uiso 0.086(3) 1 calc R U P A 2
H29E H 1.019320 0.066848 0.002297 0.120 Uiso 0.086(3) 1 calc R U P A 2
H29F H 0.889775 0.016368 -0.003804 0.120 Uiso 0.086(3) 1 calc R U P A 2
C30' C 0.978(4) 0.317(4) 0.036(4) 0.109(15) Uani 0.086(3) 1 d D U P A 2
H30D H 0.940261 0.395868 0.041135 0.163 Uiso 0.086(3) 1 calc R U P A 2
H30E H 1.042320 0.314262 -0.015118 0.163 Uiso 0.086(3) 1 calc R U P A 2
H30F H 1.014348 0.292399 0.093016 0.163 Uiso 0.086(3) 1 calc R U P A 2
C31' C 0.827(9) 0.242(5) -0.105(3) 0.0486(8) Uani 0.086(3) 1 d D U P A 2
H31D H 0.781612 0.179458 -0.121263 0.073 Uiso 0.086(3) 1 calc R U P A 2
H31E H 0.905194 0.243515 -0.143807 0.073 Uiso 0.086(3) 1 calc R U P A 2
H31F H 0.778808 0.315884 -0.112605 0.073 Uiso 0.086(3) 1 calc R U P A 2
Si2' Si 0.8593(6) 0.2187(9) 0.0181(4) 0.034(2) Uani 0.086(3) 1 d D U P A 2
C32 C 0.7214(2) -0.0500(2) 0.2646(2) 0.0535(6) Uani 0.373(7) 1 d D U P B 1
H32A H 0.687913 -0.083479 0.324450 0.064 Uiso 0.373(7) 1 calc R U P B 1
H32B H 0.655110 -0.040994 0.223732 0.064 Uiso 0.373(7) 1 calc R U P B 1
C33 C 0.8216(10) -0.1238(11) 0.2259(12) 0.097(4) Uani 0.373(7) 1 d D U P B 1
H33A H 0.831529 -0.115095 0.158423 0.117 Uiso 0.373(7) 1 calc R U P B 1
H33B H 0.812268 -0.205732 0.245084 0.117 Uiso 0.373(7) 1 calc R U P B 1
C34 C 0.9237(6) -0.0793(7) 0.2659(8) 0.083(3) Uani 0.373(7) 1 d D U P B 1
H34A H 1.000464 -0.093046 0.224960 0.100 Uiso 0.373(7) 1 calc R U P B 1
H34B H 0.934854 -0.120773 0.325365 0.100 Uiso 0.373(7) 1 calc R U P B 1
C35 C 0.8976(2) 0.0552(2) 0.28047(19) 0.0523(6) Uani 0.373(7) 1 d . U P B 1
H35A H 0.918665 0.076597 0.340493 0.063 Uiso 0.373(7) 1 calc R U P B 1
H35B H 0.939773 0.102864 0.230926 0.063 Uiso 0.373(7) 1 calc R U P B 1
C32' C 0.9390(3) 0.0081(4) 0.3698(3) 0.0547(12) Uani 0.627(7) 1 d . U P B 2
H32C H 0.890189 0.047944 0.419899 0.082 Uiso 0.627(7) 1 calc R U P B 2
H32D H 1.025870 0.020261 0.371033 0.082 Uiso 0.627(7) 1 calc R U P B 2
H32E H 0.927934 -0.074558 0.376954 0.082 Uiso 0.627(7) 1 calc R U P B 2
C33' C 0.8976(2) 0.0552(2) 0.28047(19) 0.0523(6) Uani 0.627(7) 1 d . . P B 2
H33C H 0.924887 0.133900 0.268170 0.063 Uiso 0.627(7) 1 calc R U P B 2
H33D H 0.938702 0.006790 0.231417 0.063 Uiso 0.627(7) 1 calc R U P B 2
C34' C 0.7214(2) -0.0500(2) 0.2646(2) 0.0535(6) Uani 0.627(7) 1 d D . P B 2
H34C H 0.631940 -0.039763 0.259893 0.064 Uiso 0.627(7) 1 calc R U P B 2
H34D H 0.735087 -0.101352 0.319066 0.064 Uiso 0.627(7) 1 calc R U P B 2
C35' C 0.7852(5) -0.1061(4) 0.1798(4) 0.0599(13) Uani 0.627(7) 1 d D U P B 2
H35C H 0.774616 -0.054118 0.126047 0.090 Uiso 0.627(7) 1 calc R U P B 2
H35D H 0.749271 -0.178635 0.172343 0.090 Uiso 0.627(7) 1 calc R U P B 2
H35E H 0.872910 -0.121817 0.186359 0.090 Uiso 0.627(7) 1 calc R U P B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O2 2.3821(14) . ?
Y1 N1 2.3883(14) . ?
Y1 C28' 2.3966(18) . ?
Y1 C28 2.3966(18) . ?
Y1 C24 2.4216(18) . ?
Y1 N2 2.4269(15) . ?
Y1 S1 2.9870(4) . ?
S1 C1 1.7716(18) . ?
S1 C16 1.7881(18) . ?
Si1 C24 1.838(2) . ?
Si1 C27 1.878(2) . ?
Si1 C25 1.879(2) . ?
Si1 C26 1.882(2) . ?
O1 C13 1.344(2) . ?
O1 C15 1.445(3) . ?
O2 C34' 1.440(3) . ?
O2 C32 1.440(3) . ?
O2 C33' 1.451(3) . ?
O2 C35 1.451(3) . ?
N1 C2 1.387(2) . ?
N1 C7 1.398(2) . ?
N2 C13 1.283(2) . ?
N2 C14 1.496(2) . ?
C1 C6 1.401(2) . ?
C1 C2 1.409(2) . ?
C2 C3 1.421(2) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.413(3) . ?
C7 C8 1.417(2) . ?
C8 C9 1.377(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.471(2) . ?
C14 C22 1.516(3) . ?
C14 C23 1.517(3) . ?
C14 C15 1.535(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.386(3) . ?
C16 C21 1.390(3) . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Si2 1.829(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 Si2 1.876(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Si2 1.874(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Si2 1.886(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C28' Si2' 1.834(7) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29' Si2' 1.877(17) . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' Si2' 1.861(19) . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31' Si2' 1.88(2) . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C32 C33 1.428(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.469(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.592(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C32' C33' 1.499(5) . ?
C32' H32C 0.9800 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' C35' 1.521(6) . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C35' H35C 0.9800 . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Y1 N1 85.17(5) . . ?
O2 Y1 C28' 87.29(6) . . ?
N1 Y1 C28' 125.02(6) . . ?
O2 Y1 C28 87.29(6) . . ?
N1 Y1 C28 125.02(6) . . ?
O2 Y1 C24 103.32(6) . . ?
N1 Y1 C24 136.66(6) . . ?
C28' Y1 C24 98.03(7) . . ?
C28 Y1 C24 98.03(7) . . ?
O2 Y1 N2 154.66(5) . . ?
N1 Y1 N2 74.57(5) . . ?
C28' Y1 N2 91.96(6) . . ?
C28 Y1 N2 91.96(6) . . ?
C24 Y1 N2 101.86(6) . . ?
O2 Y1 S1 72.85(4) . . ?
N1 Y1 S1 66.90(4) . . ?
C28' Y1 S1 156.47(5) . . ?
C28 Y1 S1 156.47(5) . . ?
C24 Y1 S1 75.16(5) . . ?
N2 Y1 S1 111.40(4) . . ?
C1 S1 C16 102.61(8) . . ?
C1 S1 Y1 100.46(6) . . ?
C16 S1 Y1 105.25(6) . . ?
C24 Si1 C27 114.00(10) . . ?
C24 Si1 C25 110.87(10) . . ?
C27 Si1 C25 108.64(11) . . ?
C24 Si1 C26 110.72(10) . . ?
C27 Si1 C26 106.86(10) . . ?
C25 Si1 C26 105.32(11) . . ?
C13 O1 C15 106.78(15) . . ?
C34' O2 C33' 113.56(16) . . ?
C32 O2 C35 113.56(16) . . ?
C34' O2 Y1 123.84(13) . . ?
C32 O2 Y1 123.84(13) . . ?
C33' O2 Y1 121.34(13) . . ?
C35 O2 Y1 121.34(13) . . ?
C2 N1 C7 117.97(14) . . ?
C2 N1 Y1 131.91(11) . . ?
C7 N1 Y1 108.25(10) . . ?
C13 N2 C14 107.78(15) . . ?
C13 N2 Y1 117.78(11) . . ?
C14 N2 Y1 133.16(11) . . ?
C6 C1 C2 122.23(17) . . ?
C6 C1 S1 118.04(14) . . ?
C2 C1 S1 119.72(13) . . ?
N1 C2 C1 120.24(15) . . ?
N1 C2 C3 124.61(16) . . ?
C1 C2 C3 115.01(16) . . ?
C4 C3 C2 122.00(18) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 121.62(18) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 118.23(17) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C5 C6 C1 120.74(18) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
N1 C7 C12 121.68(15) . . ?
N1 C7 C8 121.86(16) . . ?
C12 C7 C8 116.41(16) . . ?
C9 C8 C7 122.15(18) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 120.53(17) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 119.26(17) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 121.05(18) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 120.53(16) . . ?
C11 C12 C13 117.15(16) . . ?
C7 C12 C13 122.30(15) . . ?
N2 C13 O1 117.21(15) . . ?
N2 C13 C12 127.51(16) . . ?
O1 C13 C12 115.25(15) . . ?
N2 C14 C22 110.16(17) . . ?
N2 C14 C23 109.12(16) . . ?
C22 C14 C23 111.5(2) . . ?
N2 C14 C15 102.42(15) . . ?
C22 C14 C15 111.33(19) . . ?
C23 C14 C15 112.0(2) . . ?
O1 C15 C14 105.06(16) . . ?
O1 C15 H15A 110.7 . . ?
C14 C15 H15A 110.7 . . ?
O1 C15 H15B 110.7 . . ?
C14 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C17 C16 C21 120.04(17) . . ?
C17 C16 S1 122.22(14) . . ?
C21 C16 S1 117.69(15) . . ?
C16 C17 C18 119.85(19) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 119.80(19) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.63(19) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 119.31(19) . . ?
C16 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C23 H23A 109.5 . . ?
C14 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C14 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 Y1 132.86(9) . . ?
Si1 C24 H24A 104.0 . . ?
Y1 C24 H24A 104.0 . . ?
Si1 C24 H24B 104.0 . . ?
Y1 C24 H24B 104.0 . . ?
H24A C24 H24B 105.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 Y1 139.05(11) . . ?
Si2 C28 H28A 102.3 . . ?
Y1 C28 H28A 102.3 . . ?
Si2 C28 H28B 102.3 . . ?
Y1 C28 H28B 102.3 . . ?
H28A C28 H28B 104.9 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 Si2 C30 111.88(13) . . ?
C28 Si2 C29 111.39(11) . . ?
C30 Si2 C29 107.61(14) . . ?
C28 Si2 C31 112.3(2) . . ?
C30 Si2 C31 106.6(3) . . ?
C29 Si2 C31 106.71(19) . . ?
Si2' C28' Y1 142.1(2) . . ?
Si2' C28' H28C 101.4 . . ?
Y1 C28' H28C 101.4 . . ?
Si2' C28' H28D 101.4 . . ?
Y1 C28' H28D 101.4 . . ?
H28C C28' H28D 104.6 . . ?
Si2' C29' H29D 109.5 . . ?
Si2' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
Si2' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
Si2' C30' H30D 109.5 . . ?
Si2' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
Si2' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
Si2' C31' H31D 109.5 . . ?
Si2' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
Si2' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C28' Si2' C30' 114.1(18) . . ?
C28' Si2' C29' 110.9(11) . . ?
C30' Si2' C29' 106.4(15) . . ?
C28' Si2' C31' 112(3) . . ?
C30' Si2' C31' 107.0(18) . . ?
C29' Si2' C31' 105.7(18) . . ?
C33 C32 O2 108.1(5) . . ?
C33 C32 H32A 110.1 . . ?
O2 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
O2 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
C32 C33 C34 100.3(7) . . ?
C32 C33 H33A 111.7 . . ?
C34 C33 H33A 111.7 . . ?
C32 C33 H33B 111.7 . . ?
C34 C33 H33B 111.7 . . ?
H33A C33 H33B 109.5 . . ?
C33 C34 C35 110.6(7) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
O2 C35 C34 96.5(3) . . ?
O2 C35 H35A 112.4 . . ?
C34 C35 H35A 112.4 . . ?
O2 C35 H35B 112.4 . . ?
C34 C35 H35B 112.4 . . ?
H35A C35 H35B 110.0 . . ?
C33' C32' H32C 109.5 . . ?
C33' C32' H32D 109.5 . . ?
H32C C32' H32D 109.5 . . ?
C33' C32' H32E 109.5 . . ?
H32C C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
O2 C33' C32' 114.8(2) . . ?
O2 C33' H33C 108.6 . . ?
C32' C33' H33C 108.6 . . ?
O2 C33' H33D 108.6 . . ?
C32' C33' H33D 108.6 . . ?
H33C C33' H33D 107.5 . . ?
O2 C34' C35' 111.7(3) . . ?
O2 C34' H34C 109.3 . . ?
C35' C34' H34C 109.3 . . ?
O2 C34' H34D 109.3 . . ?
C35' C34' H34D 109.3 . . ?
H34C C34' H34D 107.9 . . ?
C34' C35' H35C 109.5 . . ?
C34' C35' H35D 109.5 . . ?
H35C C35' H35D 109.5 . . ?
C34' C35' H35E 109.5 . . ?
H35C C35' H35E 109.5 . . ?
H35D C35' H35E 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
C16 S1 C1 C6 76.90(15) . . . . ?
Y1 S1 C1 C6 -174.71(13) . . . . ?
C16 S1 C1 C2 -102.29(14) . . . . ?
Y1 S1 C1 C2 6.09(14) . . . . ?
C7 N1 C2 C1 -170.37(15) . . . . ?
Y1 N1 C2 C1 -7.9(2) . . . . ?
C7 N1 C2 C3 14.2(2) . . . . ?
Y1 N1 C2 C3 176.60(12) . . . . ?
C6 C1 C2 N1 179.75(16) . . . . ?
S1 C1 C2 N1 -1.1(2) . . . . ?
C6 C1 C2 C3 -4.4(2) . . . . ?
S1 C1 C2 C3 174.78(12) . . . . ?
N1 C2 C3 C4 179.97(16) . . . . ?
C1 C2 C3 C4 4.3(2) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C3 C4 C5 C6 -1.7(3) . . . . ?
C4 C5 C6 C1 1.6(3) . . . . ?
C2 C1 C6 C5 1.6(3) . . . . ?
S1 C1 C6 C5 -177.61(14) . . . . ?
C2 N1 C7 C12 -136.59(17) . . . . ?
Y1 N1 C7 C12 57.10(18) . . . . ?
C2 N1 C7 C8 46.0(2) . . . . ?
Y1 N1 C7 C8 -120.28(15) . . . . ?
N1 C7 C8 C9 179.83(17) . . . . ?
C12 C7 C8 C9 2.3(3) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C8 C9 C10 C11 -1.3(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 C7 1.7(3) . . . . ?
C10 C11 C12 C13 179.91(18) . . . . ?
N1 C7 C12 C11 179.47(16) . . . . ?
C8 C7 C12 C11 -3.0(2) . . . . ?
N1 C7 C12 C13 1.3(3) . . . . ?
C8 C7 C12 C13 178.86(16) . . . . ?
C14 N2 C13 O1 0.8(2) . . . . ?
Y1 N2 C13 O1 169.57(12) . . . . ?
C14 N2 C13 C12 -177.09(17) . . . . ?
Y1 N2 C13 C12 -8.4(2) . . . . ?
C15 O1 C13 N2 4.9(2) . . . . ?
C15 O1 C13 C12 -176.87(17) . . . . ?
C11 C12 C13 N2 149.88(19) . . . . ?
C7 C12 C13 N2 -31.9(3) . . . . ?
C11 C12 C13 O1 -28.1(2) . . . . ?
C7 C12 C13 O1 150.11(17) . . . . ?
C13 N2 C14 C22 -124.32(19) . . . . ?
Y1 N2 C14 C22 69.4(2) . . . . ?
C13 N2 C14 C23 113.0(2) . . . . ?
Y1 N2 C14 C23 -53.3(2) . . . . ?
C13 N2 C14 C15 -5.8(2) . . . . ?
Y1 N2 C14 C15 -172.09(14) . . . . ?
C13 O1 C15 C14 -8.2(2) . . . . ?
N2 C14 C15 O1 8.3(2) . . . . ?
C22 C14 C15 O1 126.0(2) . . . . ?
C23 C14 C15 O1 -108.5(2) . . . . ?
C1 S1 C16 C17 31.64(17) . . . . ?
Y1 S1 C16 C17 -73.06(16) . . . . ?
C1 S1 C16 C21 -150.97(15) . . . . ?
Y1 S1 C16 C21 104.32(14) . . . . ?
C21 C16 C17 C18 0.3(3) . . . . ?
S1 C16 C17 C18 177.64(16) . . . . ?
C16 C17 C18 C19 -0.6(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 C19 C20 C21 1.0(3) . . . . ?
C17 C16 C21 C20 0.6(3) . . . . ?
S1 C16 C21 C20 -176.83(15) . . . . ?
C19 C20 C21 C16 -1.3(3) . . . . ?
C27 Si1 C24 Y1 -62.50(18) . . . . ?
C25 Si1 C24 Y1 60.46(18) . . . . ?
C26 Si1 C24 Y1 176.98(14) . . . . ?
Y1 C28 Si2 C30 55.9(2) . . . . ?
Y1 C28 Si2 C29 -64.6(2) . . . . ?
Y1 C28 Si2 C31 175.8(2) . . . . ?
Y1 C28' Si2' C30' -53(2) . . . . ?
Y1 C28' Si2' C29' 67.2(15) . . . . ?
Y1 C28' Si2' C31' -175(2) . . . . ?
C35 O2 C32 C33 -22.5(8) . . . . ?
Y1 O2 C32 C33 144.8(8) . . . . ?
O2 C32 C33 C34 31.8(12) . . . . ?
C32 C33 C34 C35 -31.6(13) . . . . ?
C32 O2 C35 C34 2.0(5) . . . . ?
Y1 O2 C35 C34 -165.6(5) . . . . ?
C33 C34 C35 O2 18.7(10) . . . . ?
C34' O2 C33' C32' -76.3(3) . . . . ?
Y1 O2 C33' C32' 116.1(3) . . . . ?
C33' O2 C34' C35' -57.0(3) . . . . ?
Y1 O2 C34' C35' 110.2(3) . . . . ?

_refine_diff_density_max         0.754
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_201205d_a
_database_code_depnum_ccdc_archive 'CCDC 2025879'
loop_
_audit_author_name
_audit_author_address
P-Lu
;shanghai university
China
;
_audit_update_record             
;
2020-12-10 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H48 Lu N2 O P Si2'
_chemical_formula_weight         798.89

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'
Lu Lu -0.4720 5.8584 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8990(4)
_cell_length_b                   28.3514(11)
_cell_length_c                   13.1599(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.8640(10)
_cell_angle_gamma                90
_cell_volume                     3824.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9799
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      27.11

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.715
_shelx_estimated_absorpt_T_min   0.655
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_T_max  0.746
_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            95764
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.795
_diffrn_reflns_theta_max         27.156
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8444
_reflns_number_gt                7502
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0097P)²+2.8658P] 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         8444
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0425
_refine_ls_wR_factor_gt          0.0403
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
Lu1 Lu 0.62437(2) 0.33766(2) 0.30109(2) 0.02195(3) Uani 1 1 d . . . . .
P1 P 0.75923(5) 0.41827(2) 0.42884(4) 0.02399(11) Uani 1 1 d . . . . .
Si1 Si 0.33946(6) 0.39548(2) 0.09696(5) 0.03215(14) Uani 1 1 d . . . . .
Si2 Si 0.55102(6) 0.28950(2) 0.53408(5) 0.03485(14) Uani 1 1 d . . . . .
O1 O 0.60033(16) 0.26392(6) 0.00077(12) 0.0363(4) Uani 1 1 d . . . . .
N1 N 0.62585(17) 0.28312(6) 0.17180(14) 0.0271(4) Uani 1 1 d . . . . .
N2 N 0.78008(16) 0.36677(6) 0.24233(14) 0.0264(4) Uani 1 1 d . . . . .
C1 C 0.5951(3) 0.23151(8) 0.1630(2) 0.0385(6) Uani 1 1 d . . . . .
C2 C 0.5421(3) 0.22549(9) 0.0405(2) 0.0436(6) Uani 1 1 d . . . . .
H2A H 0.568331 0.194669 0.019021 0.052 Uiso 1 1 calc R U . . .
H2B H 0.445727 0.227781 0.012582 0.052 Uiso 1 1 calc R U . . .
C3 C 0.63582(19) 0.29622(7) 0.08072(17) 0.0268(4) Uani 1 1 d . . . . .
C4 C 0.6825(2) 0.34065(8) 0.05351(17) 0.0281(4) Uani 1 1 d . . . . .
C5 C 0.6576(2) 0.35008(9) -0.05662(19) 0.0374(5) Uani 1 1 d . . . . .
H5 H 0.605522 0.328701 -0.109274 0.045 Uiso 1 1 calc R U . . .
C6 C 0.7064(2) 0.38921(10) -0.0895(2) 0.0456(6) Uani 1 1 d . . . . .
H6 H 0.688180 0.395161 -0.164256 0.055 Uiso 1 1 calc R U . . .
C7 C 0.7832(3) 0.42027(10) -0.0124(2) 0.0454(6) Uani 1 1 d . . . . .
H7 H 0.816839 0.447759 -0.034843 0.055 Uiso 1 1 calc R U . . .
C8 C 0.8113(2) 0.41180(8) 0.09573(19) 0.0366(5) Uani 1 1 d . . . . .
H8 H 0.866599 0.433033 0.146800 0.044 Uiso 1 1 calc R U . . .
C9 C 0.7599(2) 0.37224(8) 0.13320(17) 0.0285(5) Uani 1 1 d . . . . .
C10 C 0.9035(2) 0.37896(7) 0.31560(17) 0.0248(4) Uani 1 1 d . . . . .
C11 C 1.0198(2) 0.36540(8) 0.29947(19) 0.0317(5) Uani 1 1 d . . . . .
H11 H 1.015559 0.349664 0.234642 0.038 Uiso 1 1 calc R U . . .
C12 C 1.1398(2) 0.37463(8) 0.3764(2) 0.0351(5) Uani 1 1 d . . . . .
H12 H 1.217184 0.365205 0.363960 0.042 Uiso 1 1 calc R U . . .
C13 C 1.1484(2) 0.39752(8) 0.47150(19) 0.0331(5) Uani 1 1 d . . . . .
H13 H 1.231149 0.403388 0.524705 0.040 Uiso 1 1 calc R U . . .
C14 C 1.0357(2) 0.41175(7) 0.48843(18) 0.0293(5) Uani 1 1 d . . . . .
H14 H 1.041475 0.427631 0.553472 0.035 Uiso 1 1 calc R U . . .
C15 C 0.91343(19) 0.40314(7) 0.41136(17) 0.0239(4) Uani 1 1 d . . . . .
C16 C 0.7053(2) 0.47315(7) 0.35563(17) 0.0268(4) Uani 1 1 d . . . . .
C17 C 0.5842(2) 0.49090(8) 0.35114(19) 0.0360(5) Uani 1 1 d . . . . .
H17 H 0.532906 0.474098 0.384742 0.043 Uiso 1 1 calc R U . . .
C18 C 0.5384(3) 0.53271(9) 0.2982(2) 0.0458(6) Uani 1 1 d . . . . .
H18 H 0.456721 0.544897 0.296916 0.055 Uiso 1 1 calc R U . . .
C19 C 0.6107(3) 0.55699(9) 0.2469(2) 0.0474(7) Uani 1 1 d . . . . .
H19 H 0.578374 0.585542 0.209607 0.057 Uiso 1 1 calc R U . . .
C20 C 0.7296(3) 0.53948(8) 0.2503(2) 0.0422(6) Uani 1 1 d . . . . .
H20 H 0.779363 0.555987 0.214815 0.051 Uiso 1 1 calc R U . . .
C21 C 0.7775(2) 0.49805(8) 0.30484(18) 0.0325(5) Uani 1 1 d . . . . .
H21 H 0.860478 0.486581 0.307553 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8126(2) 0.43712(7) 0.56980(17) 0.0258(4) Uani 1 1 d . . . . .
C23 C 0.8494(2) 0.40331(8) 0.65061(19) 0.0362(5) Uani 1 1 d . . . . .
H23 H 0.836605 0.370857 0.632073 0.043 Uiso 1 1 calc R U . . .
C24 C 0.9046(2) 0.41628(9) 0.7582(2) 0.0419(6) Uani 1 1 d . . . . .
H24 H 0.932017 0.392802 0.812787 0.050 Uiso 1 1 calc R U . . .
C25 C 0.9196(2) 0.46344(9) 0.78561(19) 0.0408(6) Uani 1 1 d . . . . .
H25 H 0.957222 0.472458 0.859240 0.049 Uiso 1 1 calc R U . . .
C26 C 0.8804(3) 0.49717(9) 0.70705(19) 0.0417(6) Uani 1 1 d . . . . .
H26 H 0.889325 0.529598 0.726335 0.050 Uiso 1 1 calc R U . . .
C27 C 0.8277(2) 0.48425(8) 0.59924(18) 0.0344(5) Uani 1 1 d . . . . .
H27 H 0.801642 0.507945 0.545071 0.041 Uiso 1 1 calc R U . . .
C28 C 0.7235(3) 0.20489(9) 0.2139(2) 0.0585(8) Uani 1 1 d . . . . .
H28A H 0.782879 0.212269 0.174448 0.088 Uiso 1 1 calc R U . . .
H28B H 0.706361 0.170891 0.210267 0.088 Uiso 1 1 calc R U . . .
H28C H 0.763476 0.214464 0.289559 0.088 Uiso 1 1 calc R U . . .
C29 C 0.4965(3) 0.22012(11) 0.2168(2) 0.0620(9) Uani 1 1 d . . . . .
H29A H 0.533051 0.227849 0.293831 0.093 Uiso 1 1 calc R U . . .
H29B H 0.475194 0.186444 0.208265 0.093 Uiso 1 1 calc R U . . .
H29C H 0.417128 0.238683 0.183169 0.093 Uiso 1 1 calc R U . . .
C30 C 0.4146(2) 0.36864(8) 0.23114(18) 0.0319(5) Uani 1 1 d . . . . .
H30A H 0.355305 0.342807 0.235115 0.038 Uiso 1 1 calc R U . . .
H30B H 0.408938 0.392808 0.283670 0.038 Uiso 1 1 calc R U . . .
C31 C 0.3020(3) 0.34900(10) -0.0103(2) 0.0502(7) Uani 1 1 d . . . . .
H31A H 0.383720 0.335778 -0.013506 0.075 Uiso 1 1 calc R U . . .
H31B H 0.252448 0.363000 -0.080340 0.075 Uiso 1 1 calc R U . . .
H31C H 0.250345 0.323898 0.006755 0.075 Uiso 1 1 calc R U . . .
C32 C 0.1814(3) 0.42654(13) 0.0787(2) 0.0668(9) Uani 1 1 d . . . . .
H32A H 0.117968 0.403945 0.087927 0.100 Uiso 1 1 calc R U . . .
H32B H 0.147820 0.440225 0.006116 0.100 Uiso 1 1 calc R U . . .
H32C H 0.195990 0.451678 0.132683 0.100 Uiso 1 1 calc R U . . .
C33 C 0.4484(3) 0.44042(9) 0.0676(2) 0.0486(7) Uani 1 1 d . . . . .
H33A H 0.472589 0.464231 0.124998 0.073 Uiso 1 1 calc R U . . .
H33B H 0.402512 0.455634 -0.001801 0.073 Uiso 1 1 calc R U . . .
H33C H 0.527380 0.424940 0.064249 0.073 Uiso 1 1 calc R U . . .
C34 C 0.6673(2) 0.29334(7) 0.46045(17) 0.0281(4) Uani 1 1 d . . . . .
H34A H 0.684549 0.260615 0.442782 0.034 Uiso 1 1 calc R U . . .
H34B H 0.750142 0.305469 0.512281 0.034 Uiso 1 1 calc R U . . .
C35 C 0.5048(3) 0.35022(10) 0.5645(2) 0.0509(7) Uani 1 1 d . . . . .
H35A H 0.583160 0.367154 0.608634 0.076 Uiso 1 1 calc R U . . .
H35B H 0.443323 0.347899 0.603974 0.076 Uiso 1 1 calc R U . . .
H35C H 0.463771 0.367341 0.496678 0.076 Uiso 1 1 calc R U . . .
C36 C 0.3991(3) 0.25841(12) 0.4517(3) 0.0671(9) Uani 1 1 d . . . . .
H36A H 0.364228 0.273233 0.380321 0.101 Uiso 1 1 calc R U . . .
H36B H 0.334292 0.260453 0.488028 0.101 Uiso 1 1 calc R U . . .
H36C H 0.418873 0.225214 0.443389 0.101 Uiso 1 1 calc R U . . .
C37 C 0.6155(3) 0.25840(13) 0.6674(3) 0.0743(10) Uani 1 1 d . . . . .
H37A H 0.641880 0.226303 0.656401 0.111 Uiso 1 1 calc R U . . .
H37B H 0.547225 0.256999 0.700325 0.111 Uiso 1 1 calc R U . . .
H37C H 0.690944 0.275624 0.715346 0.111 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
Lu1 N2 2.2475(16) . ?
Lu1 N1 2.3031(17) . ?
Lu1 C30 2.327(2) . ?
Lu1 C34 2.351(2) . ?
Lu1 P1 2.9208(5) . ?
P1 C16 1.819(2) . ?
P1 C15 1.823(2) . ?
P1 C22 1.825(2) . ?
Si1 C30 1.840(2) . ?
Si1 C33 1.870(3) . ?
Si1 C31 1.872(3) . ?
Si1 C32 1.876(3) . ?
Si2 C34 1.842(2) . ?
Si2 C36 1.864(3) . ?
Si2 C37 1.874(3) . ?
Si2 C35 1.875(3) . ?
O1 C3 1.348(2) . ?
O1 C2 1.445(3) . ?
N1 C3 1.294(3) . ?
N1 C1 1.497(3) . ?
N2 C9 1.386(3) . ?
N2 C10 1.406(3) . ?
C1 C29 1.510(3) . ?
C1 C2 1.526(3) . ?
C1 C28 1.529(4) . ?
C3 C4 1.448(3) . ?
C4 C5 1.406(3) . ?
C4 C9 1.418(3) . ?
C5 C6 1.363(4) . ?
C6 C7 1.389(4) . ?
C7 C8 1.371(3) . ?
C8 C9 1.415(3) . ?
C10 C15 1.406(3) . ?
C10 C11 1.408(3) . ?
C11 C12 1.380(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.381(3) . ?
C14 C15 1.394(3) . ?
C16 C21 1.387(3) . ?
C16 C17 1.395(3) . ?
C17 C18 1.380(3) . ?
C18 C19 1.382(4) . ?
C19 C20 1.375(4) . ?
C20 C21 1.383(3) . ?
C22 C27 1.385(3) . ?
C22 C23 1.386(3) . ?
C23 C24 1.387(3) . ?
C24 C25 1.380(4) . ?
C25 C26 1.366(3) . ?
C26 C27 1.387(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Lu1 N1 78.27(6) . . ?
N2 Lu1 C30 118.71(7) . . ?
N1 Lu1 C30 102.34(7) . . ?
N2 Lu1 C34 123.95(7) . . ?
N1 Lu1 C34 104.53(7) . . ?
C30 Lu1 C34 115.19(7) . . ?
N2 Lu1 P1 67.64(4) . . ?
N1 Lu1 P1 145.29(4) . . ?
C30 Lu1 P1 99.61(6) . . ?
C34 Lu1 P1 89.77(5) . . ?
C16 P1 C15 106.28(9) . . ?
C16 P1 C22 102.81(9) . . ?
C15 P1 C22 102.02(9) . . ?
C16 P1 Lu1 110.82(7) . . ?
C15 P1 Lu1 92.78(6) . . ?
C22 P1 Lu1 137.58(7) . . ?
C30 Si1 C33 111.91(11) . . ?
C30 Si1 C31 110.16(12) . . ?
C33 Si1 C31 108.35(13) . . ?
C30 Si1 C32 114.00(12) . . ?
C33 Si1 C32 105.90(15) . . ?
C31 Si1 C32 106.19(14) . . ?
C34 Si2 C36 110.86(12) . . ?
C34 Si2 C37 114.50(12) . . ?
C36 Si2 C37 107.36(17) . . ?
C34 Si2 C35 109.92(11) . . ?
C36 Si2 C35 107.96(15) . . ?
C37 Si2 C35 105.94(15) . . ?
C3 O1 C2 105.94(16) . . ?
C3 N1 C1 107.19(17) . . ?
C3 N1 Lu1 121.03(14) . . ?
C1 N1 Lu1 131.00(14) . . ?
C9 N2 C10 117.49(17) . . ?
C9 N2 Lu1 121.67(13) . . ?
C10 N2 Lu1 120.82(13) . . ?
N1 C1 C29 110.4(2) . . ?
N1 C1 C2 100.70(18) . . ?
C29 C1 C2 113.4(2) . . ?
N1 C1 C28 107.5(2) . . ?
C29 C1 C28 112.4(2) . . ?
C2 C1 C28 111.7(2) . . ?
O1 C2 C1 104.03(18) . . ?
N1 C3 O1 115.84(19) . . ?
N1 C3 C4 128.72(19) . . ?
O1 C3 C4 115.43(18) . . ?
C5 C4 C9 120.0(2) . . ?
C5 C4 C3 117.3(2) . . ?
C9 C4 C3 122.48(19) . . ?
C6 C5 C4 121.5(2) . . ?
C5 C6 C7 119.2(2) . . ?
C8 C7 C6 120.9(2) . . ?
C7 C8 C9 121.7(2) . . ?
N2 C9 C8 120.5(2) . . ?
N2 C9 C4 122.74(19) . . ?
C8 C9 C4 116.7(2) . . ?
N2 C10 C15 119.95(18) . . ?
N2 C10 C11 122.00(19) . . ?
C15 C10 C11 117.96(19) . . ?
C12 C11 C10 121.0(2) . . ?
C11 C12 C13 120.5(2) . . ?
C14 C13 C12 119.5(2) . . ?
C13 C14 C15 120.9(2) . . ?
C14 C15 C10 120.07(19) . . ?
C14 C15 P1 124.11(16) . . ?
C10 C15 P1 115.72(15) . . ?
C21 C16 C17 118.7(2) . . ?
C21 C16 P1 123.80(17) . . ?
C17 C16 P1 117.51(17) . . ?
C18 C17 C16 120.4(2) . . ?
C17 C18 C19 120.4(2) . . ?
C20 C19 C18 119.5(2) . . ?
C19 C20 C21 120.6(2) . . ?
C20 C21 C16 120.4(2) . . ?
C27 C22 C23 118.5(2) . . ?
C27 C22 P1 122.22(16) . . ?
C23 C22 P1 119.11(16) . . ?
C22 C23 C24 120.8(2) . . ?
C25 C24 C23 119.7(2) . . ?
C26 C25 C24 120.1(2) . . ?
C25 C26 C27 120.2(2) . . ?
C22 C27 C26 120.6(2) . . ?
Si1 C30 Lu1 126.36(11) . . ?
Si2 C34 Lu1 122.48(10) . . ?

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
C3 N1 C1 C29 -140.4(2) . . . . ?
Lu1 N1 C1 C29 29.3(3) . . . . ?
C3 N1 C1 C2 -20.3(2) . . . . ?
Lu1 N1 C1 C2 149.42(16) . . . . ?
C3 N1 C1 C28 96.7(2) . . . . ?
Lu1 N1 C1 C28 -93.6(2) . . . . ?
C3 O1 C2 C1 -20.8(2) . . . . ?
N1 C1 C2 O1 24.4(2) . . . . ?
C29 C1 C2 O1 142.3(2) . . . . ?
C28 C1 C2 O1 -89.5(2) . . . . ?
C1 N1 C3 O1 8.5(3) . . . . ?
Lu1 N1 C3 O1 -162.47(13) . . . . ?
C1 N1 C3 C4 -170.1(2) . . . . ?
Lu1 N1 C3 C4 18.9(3) . . . . ?
C2 O1 C3 N1 8.4(3) . . . . ?
C2 O1 C3 C4 -172.81(19) . . . . ?
N1 C3 C4 C5 -166.6(2) . . . . ?
O1 C3 C4 C5 14.8(3) . . . . ?
N1 C3 C4 C9 18.6(3) . . . . ?
O1 C3 C4 C9 -159.99(19) . . . . ?
C9 C4 C5 C6 0.1(3) . . . . ?
C3 C4 C5 C6 -174.8(2) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C6 C7 C8 C9 -2.2(4) . . . . ?
C10 N2 C9 C8 -39.5(3) . . . . ?
Lu1 N2 C9 C8 142.16(17) . . . . ?
C10 N2 C9 C4 143.8(2) . . . . ?
Lu1 N2 C9 C4 -34.5(3) . . . . ?
C7 C8 C9 N2 -174.2(2) . . . . ?
C7 C8 C9 C4 2.7(3) . . . . ?
C5 C4 C9 N2 175.2(2) . . . . ?
C3 C4 C9 N2 -10.2(3) . . . . ?
C5 C4 C9 C8 -1.6(3) . . . . ?
C3 C4 C9 C8 173.1(2) . . . . ?
C9 N2 C10 C15 139.1(2) . . . . ?
Lu1 N2 C10 C15 -42.6(2) . . . . ?
C9 N2 C10 C11 -44.6(3) . . . . ?
Lu1 N2 C10 C11 133.78(17) . . . . ?
N2 C10 C11 C12 -175.0(2) . . . . ?
C15 C10 C11 C12 1.4(3) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C13 C14 C15 C10 1.1(3) . . . . ?
C13 C14 C15 P1 177.25(16) . . . . ?
N2 C10 C15 C14 174.57(18) . . . . ?
C11 C10 C15 C14 -2.0(3) . . . . ?
N2 C10 C15 P1 -1.9(2) . . . . ?
C11 C10 C15 P1 -178.44(15) . . . . ?
C16 P1 C15 C14 99.79(18) . . . . ?
C22 P1 C15 C14 -7.57(19) . . . . ?
Lu1 P1 C15 C14 -147.57(17) . . . . ?
C16 P1 C15 C10 -83.90(16) . . . . ?
C22 P1 C15 C10 168.74(15) . . . . ?
Lu1 P1 C15 C10 28.75(15) . . . . ?
C15 P1 C16 C21 -3.9(2) . . . . ?
C22 P1 C16 C21 102.87(19) . . . . ?
Lu1 P1 C16 C21 -103.43(18) . . . . ?
C15 P1 C16 C17 176.24(17) . . . . ?
C22 P1 C16 C17 -76.97(18) . . . . ?
Lu1 P1 C16 C17 76.74(17) . . . . ?
C21 C16 C17 C18 -0.8(3) . . . . ?
P1 C16 C17 C18 179.09(19) . . . . ?
C16 C17 C18 C19 1.4(4) . . . . ?
C17 C18 C19 C20 -0.9(4) . . . . ?
C18 C19 C20 C21 -0.3(4) . . . . ?
C19 C20 C21 C16 1.0(4) . . . . ?
C17 C16 C21 C20 -0.4(3) . . . . ?
P1 C16 C21 C20 179.72(18) . . . . ?
C16 P1 C22 C27 -11.4(2) . . . . ?
C15 P1 C22 C27 98.63(19) . . . . ?
Lu1 P1 C22 C27 -153.53(15) . . . . ?
C16 P1 C22 C23 173.94(18) . . . . ?
C15 P1 C22 C23 -76.04(19) . . . . ?
Lu1 P1 C22 C23 31.8(2) . . . . ?
C27 C22 C23 C24 -2.4(3) . . . . ?
P1 C22 C23 C24 172.47(19) . . . . ?
C22 C23 C24 C25 2.0(4) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C24 C25 C26 C27 -1.2(4) . . . . ?
C23 C22 C27 C26 1.0(3) . . . . ?
P1 C22 C27 C26 -173.66(18) . . . . ?
C25 C26 C27 C22 0.8(4) . . . . ?
C33 Si1 C30 Lu1 -49.01(18) . . . . ?
C31 Si1 C30 Lu1 71.59(17) . . . . ?
C32 Si1 C30 Lu1 -169.16(16) . . . . ?
C36 Si2 C34 Lu1 65.60(18) . . . . ?
C37 Si2 C34 Lu1 -172.76(16) . . . . ?
C35 Si2 C34 Lu1 -53.67(16) . . . . ?

_refine_diff_density_max         0.482
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.062

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

data_ga_200805ba_a
_database_code_depnum_ccdc_archive 'CCDC 2025878'
loop_
_audit_author_name
_audit_author_address
'rare-earth complexes'
;Shanghai University
China
;
_audit_update_record             
;
2020-08-28 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H48 N2 O P Si2 Y'
_chemical_formula_weight         712.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9462(4)
_cell_length_b                   28.3973(10)
_cell_length_c                   13.2216(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.9930(10)
_cell_angle_gamma                90
_cell_volume                     3862.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2910
_cell_measurement_theta_min      3.98
_cell_measurement_theta_max      30.77

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.212
_shelx_estimated_absorpt_T_min   0.443
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            120112
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.378
_diffrn_reflns_theta_max         56.998
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7915
_reflns_number_gt                7287
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0337P)²+1.8175P] 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         7915
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0700
_refine_ls_wR_factor_gt          0.0684
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.004
_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 0.38085(2) 0.66248(2) 0.69784(2) 0.02153(5) Uani 1 1 d . . . . .
P1 P 0.24131(4) 0.58086(2) 0.57043(3) 0.02344(9) Uani 1 1 d . . . . .
Si1 Si 0.66734(5) 0.60461(2) 0.90438(4) 0.03287(11) Uani 1 1 d . . . . .
Si2 Si 0.44931(5) 0.71165(2) 0.46146(4) 0.03508(12) Uani 1 1 d . . . . .
O1 O 0.40091(13) 0.73600(5) 0.99990(10) 0.0367(3) Uani 1 1 d . . . . .
C1 C 0.4041(2) 0.76923(6) 0.83845(16) 0.0380(4) Uani 1 1 d . . . . .
C2 C 0.4584(2) 0.77482(7) 0.96073(17) 0.0442(5) Uani 1 1 d . . . . .
H2A H 0.554428 0.772592 0.987929 0.053 Uiso 1 1 calc R U . . .
H2B H 0.432425 0.805441 0.982953 0.053 Uiso 1 1 calc R U . . .
C3 C 0.36508(16) 0.70407(6) 0.91952(13) 0.0270(3) Uani 1 1 d . . . . .
C4 C 0.31881(17) 0.65930(6) 0.94589(14) 0.0290(4) Uani 1 1 d . . . . .
C5 C 0.24215(17) 0.62763(6) 0.86618(14) 0.0281(3) Uani 1 1 d . . . . .
C6 C 0.1917(2) 0.58796(7) 0.90366(16) 0.0376(4) Uani 1 1 d . . . . .
H6 H 0.137078 0.566639 0.852728 0.045 Uiso 1 1 calc R U . . .
C7 C 0.2194(2) 0.57942(8) 1.01128(18) 0.0465(5) Uani 1 1 d . . . . .
H7 H 0.185797 0.551956 1.033391 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2959(2) 0.61041(8) 1.08849(16) 0.0461(5) Uani 1 1 d . . . . .
H8 H 0.314399 0.604324 1.162895 0.055 Uiso 1 1 calc R U . . .
C9 C 0.34420(19) 0.64977(8) 1.05582(15) 0.0378(4) Uani 1 1 d . . . . .
H9 H 0.395951 0.671137 1.108356 0.045 Uiso 1 1 calc R U . . .
C10 C 0.09907(16) 0.62094(5) 0.68459(13) 0.0250(3) Uani 1 1 d . . . . .
C11 C 0.08855(16) 0.59684(5) 0.58849(13) 0.0239(3) Uani 1 1 d . . . . .
C12 C -0.03354(17) 0.58857(6) 0.51157(14) 0.0290(4) Uani 1 1 d . . . . .
H12 H -0.039670 0.572820 0.446624 0.035 Uiso 1 1 calc R U . . .
C13 C -0.14616(17) 0.60299(6) 0.52843(16) 0.0335(4) Uani 1 1 d . . . . .
H13 H -0.228888 0.597361 0.475459 0.040 Uiso 1 1 calc R U . . .
C14 C -0.13622(18) 0.62575(7) 0.62377(16) 0.0354(4) Uani 1 1 d . . . . .
H14 H -0.212883 0.635395 0.636374 0.042 Uiso 1 1 calc R U . . .
C15 C -0.01631(18) 0.63455(6) 0.70049(15) 0.0326(4) Uani 1 1 d . . . . .
H15 H -0.011756 0.650118 0.765288 0.039 Uiso 1 1 calc R U . . .
C16 C 0.2770(3) 0.79580(8) 0.7888(2) 0.0589(6) Uani 1 1 d . . . . .
H16A H 0.238048 0.787230 0.712660 0.088 Uiso 1 1 calc R U . . .
H16B H 0.293944 0.829751 0.794957 0.088 Uiso 1 1 calc R U . . .
H16C H 0.217167 0.787529 0.826692 0.088 Uiso 1 1 calc R U . . .
C17 C 0.5021(3) 0.78061(9) 0.7844(2) 0.0607(7) Uani 1 1 d . . . . .
H17A H 0.581082 0.761949 0.817514 0.091 Uiso 1 1 calc R U . . .
H17B H 0.523723 0.814199 0.793190 0.091 Uiso 1 1 calc R U . . .
H17C H 0.465084 0.773046 0.707622 0.091 Uiso 1 1 calc R U . . .
C18 C 0.18758(16) 0.56218(6) 0.42987(13) 0.0262(3) Uani 1 1 d . . . . .
C19 C 0.1722(2) 0.51493(6) 0.40032(15) 0.0357(4) Uani 1 1 d . . . . .
H19 H 0.196905 0.491222 0.454210 0.043 Uiso 1 1 calc R U . . .
C20 C 0.1209(2) 0.50224(7) 0.29280(16) 0.0425(5) Uani 1 1 d . . . . .
H20 H 0.111746 0.469879 0.273440 0.051 Uiso 1 1 calc R U . . .
C21 C 0.0835(2) 0.53603(8) 0.21422(16) 0.0413(5) Uani 1 1 d . . . . .
H21 H 0.046603 0.527122 0.140749 0.050 Uiso 1 1 calc R U . . .
C22 C 0.0995(2) 0.58304(8) 0.24211(16) 0.0426(5) Uani 1 1 d . . . . .
H22 H 0.073528 0.606527 0.187739 0.051 Uiso 1 1 calc R U . . .
C23 C 0.15344(19) 0.59607(7) 0.34939(15) 0.0359(4) Uani 1 1 d . . . . .
H23 H 0.167116 0.628442 0.367910 0.043 Uiso 1 1 calc R U . . .
C24 C 0.29363(17) 0.52603(6) 0.64402(13) 0.0270(3) Uani 1 1 d . . . . .
C25 C 0.22027(19) 0.50170(6) 0.69403(15) 0.0332(4) Uani 1 1 d . . . . .
H25 H 0.137727 0.513478 0.690629 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2672(2) 0.46003(7) 0.74925(17) 0.0435(5) Uani 1 1 d . . . . .
H26 H 0.217107 0.443673 0.784136 0.052 Uiso 1 1 calc R U . . .
C27 C 0.3862(2) 0.44250(7) 0.75338(18) 0.0485(5) Uani 1 1 d . . . . .
H27 H 0.417897 0.414053 0.790993 0.058 Uiso 1 1 calc R U . . .
C28 C 0.4592(2) 0.46622(7) 0.70296(19) 0.0477(5) Uani 1 1 d . . . . .
H28 H 0.540698 0.453811 0.705277 0.057 Uiso 1 1 calc R U . . .
C29 C 0.41452(19) 0.50803(7) 0.64895(16) 0.0380(4) Uani 1 1 d . . . . .
H29 H 0.465902 0.524444 0.615311 0.046 Uiso 1 1 calc R U . . .
C30 C 0.59492(17) 0.63127(7) 0.77011(15) 0.0332(4) Uani 1 1 d . . . . .
H30A H 0.601530 0.607146 0.718171 0.040 Uiso 1 1 calc R U . . .
H30B H 0.654046 0.657158 0.766868 0.040 Uiso 1 1 calc R U . . .
C31 C 0.7003(2) 0.65103(8) 1.01120(18) 0.0516(5) Uani 1 1 d . . . . .
H31A H 0.758614 0.674902 0.999257 0.077 Uiso 1 1 calc R U . . .
H31B H 0.741295 0.636583 1.082080 0.077 Uiso 1 1 calc R U . . .
H31C H 0.618298 0.665879 1.008094 0.077 Uiso 1 1 calc R U . . .
C32 C 0.5558(3) 0.55977(8) 0.93140(18) 0.0530(6) Uani 1 1 d . . . . .
H32A H 0.475534 0.575234 0.930757 0.080 Uiso 1 1 calc R U . . .
H32B H 0.598800 0.545294 1.001956 0.080 Uiso 1 1 calc R U . . .
H32C H 0.535049 0.535410 0.875560 0.080 Uiso 1 1 calc R U . . .
C33 C 0.8260(3) 0.57394(12) 0.9267(2) 0.0730(9) Uani 1 1 d . . . . .
H33A H 0.813273 0.548346 0.874405 0.110 Uiso 1 1 calc R U . . .
H33B H 0.858312 0.560962 0.999797 0.110 Uiso 1 1 calc R U . . .
H33C H 0.889287 0.596460 0.917697 0.110 Uiso 1 1 calc R U . . .
C34 C 0.33375(17) 0.70730(6) 0.53470(14) 0.0282(3) Uani 1 1 d . . . . .
H34A H 0.251706 0.694625 0.483344 0.034 Uiso 1 1 calc R U . . .
H34B H 0.315092 0.739890 0.551699 0.034 Uiso 1 1 calc R U . . .
C35 C 0.4986(2) 0.65115(9) 0.4330(2) 0.0541(6) Uani 1 1 d . . . . .
H35A H 0.542106 0.634758 0.501066 0.081 Uiso 1 1 calc R U . . .
H35B H 0.558204 0.653700 0.392316 0.081 Uiso 1 1 calc R U . . .
H35C H 0.421180 0.633399 0.390739 0.081 Uiso 1 1 calc R U . . .
C36 C 0.3839(3) 0.74214(12) 0.3279(2) 0.0783(9) Uani 1 1 d . . . . .
H36A H 0.309861 0.724359 0.280247 0.117 Uiso 1 1 calc R U . . .
H36B H 0.452113 0.744013 0.295615 0.117 Uiso 1 1 calc R U . . .
H36C H 0.355674 0.773986 0.338148 0.117 Uiso 1 1 calc R U . . .
C37 C 0.5993(3) 0.74347(12) 0.5443(2) 0.0745(9) Uani 1 1 d . . . . .
H37A H 0.577871 0.776400 0.552961 0.112 Uiso 1 1 calc R U . . .
H37B H 0.663957 0.742185 0.508304 0.112 Uiso 1 1 calc R U . . .
H37C H 0.634702 0.728550 0.615239 0.112 Uiso 1 1 calc R U . . .
N1 N 0.37390(14) 0.71760(5) 0.82881(11) 0.0269(3) Uani 1 1 d . . . . .
N2 N 0.22197(13) 0.63289(5) 0.75751(11) 0.0262(3) 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 N2 2.3003(13) . ?
Y1 N1 2.3547(13) . ?
Y1 C30 2.3787(18) . ?
Y1 C34 2.4037(17) . ?
Y1 P1 2.9636(4) . ?
P1 C24 1.8215(17) . ?
P1 C11 1.8253(16) . ?
P1 C18 1.8258(17) . ?
Si1 C30 1.8414(19) . ?
Si1 C33 1.873(2) . ?
Si1 C31 1.875(2) . ?
Si1 C32 1.881(2) . ?
Si2 C34 1.8413(18) . ?
Si2 C37 1.866(3) . ?
Si2 C36 1.875(3) . ?
Si2 C35 1.877(2) . ?
O1 C3 1.349(2) . ?
O1 C2 1.450(2) . ?
C1 N1 1.499(2) . ?
C1 C17 1.513(3) . ?
C1 C16 1.520(3) . ?
C1 C2 1.528(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.294(2) . ?
C3 C4 1.454(2) . ?
C4 C9 1.410(3) . ?
C4 C5 1.421(2) . ?
C5 N2 1.385(2) . ?
C5 C6 1.416(2) . ?
C6 C7 1.371(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.368(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 N2 1.403(2) . ?
C10 C15 1.404(2) . ?
C10 C11 1.413(2) . ?
C11 C12 1.395(2) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
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 C23 1.388(2) . ?
C18 C19 1.391(2) . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.370(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 C29 1.399(3) . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.377(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
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 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
N2 Y1 N1 76.84(5) . . ?
N2 Y1 C30 118.85(6) . . ?
N1 Y1 C30 103.14(6) . . ?
N2 Y1 C34 123.08(6) . . ?
N1 Y1 C34 104.89(5) . . ?
C30 Y1 C34 115.94(6) . . ?
N2 Y1 P1 66.80(4) . . ?
N1 Y1 P1 142.93(4) . . ?
C30 Y1 P1 100.51(5) . . ?
C34 Y1 P1 89.62(4) . . ?
C24 P1 C11 106.11(8) . . ?
C24 P1 C18 103.20(8) . . ?
C11 P1 C18 102.40(8) . . ?
C24 P1 Y1 110.98(5) . . ?
C11 P1 Y1 92.77(5) . . ?
C18 P1 Y1 136.87(6) . . ?
C30 Si1 C33 114.43(11) . . ?
C30 Si1 C31 110.23(10) . . ?
C33 Si1 C31 106.18(13) . . ?
C30 Si1 C32 111.60(10) . . ?
C33 Si1 C32 106.38(14) . . ?
C31 Si1 C32 107.66(11) . . ?
C34 Si2 C37 110.38(10) . . ?
C34 Si2 C36 114.61(11) . . ?
C37 Si2 C36 107.76(16) . . ?
C34 Si2 C35 109.90(10) . . ?
C37 Si2 C35 107.80(14) . . ?
C36 Si2 C35 106.10(14) . . ?
C3 O1 C2 105.93(14) . . ?
N1 C1 C17 109.89(16) . . ?
N1 C1 C16 107.82(17) . . ?
C17 C1 C16 112.5(2) . . ?
N1 C1 C2 100.73(15) . . ?
C17 C1 C2 113.28(18) . . ?
C16 C1 C2 111.89(18) . . ?
O1 C2 C1 103.87(15) . . ?
O1 C2 H2A 111.0 . . ?
C1 C2 H2A 111.0 . . ?
O1 C2 H2B 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
N1 C3 O1 115.90(15) . . ?
N1 C3 C4 128.62(15) . . ?
O1 C3 C4 115.47(15) . . ?
C9 C4 C5 120.10(17) . . ?
C9 C4 C3 116.93(17) . . ?
C5 C4 C3 122.77(15) . . ?
N2 C5 C6 120.38(16) . . ?
N2 C5 C4 123.05(15) . . ?
C6 C5 C4 116.47(16) . . ?
C7 C6 C5 121.97(19) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 120.92(19) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 119.09(18) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C4 121.41(19) . . ?
C8 C9 H9 119.3 . . ?
C4 C9 H9 119.3 . . ?
N2 C10 C15 122.07(15) . . ?
N2 C10 C11 119.96(14) . . ?
C15 C10 C11 117.86(15) . . ?
C12 C11 C10 120.03(15) . . ?
C12 C11 P1 123.70(13) . . ?
C10 C11 P1 116.20(12) . . ?
C13 C12 C11 121.03(17) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 119.05(17) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 120.78(17) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C10 121.23(17) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C1 C16 H16A 109.5 . . ?
C1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 118.57(16) . . ?
C23 C18 P1 119.18(13) . . ?
C19 C18 P1 122.13(13) . . ?
C20 C19 C18 120.44(18) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.46(19) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.82(18) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 120.12(18) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.53(17) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C25 C24 C29 119.23(16) . . ?
C25 C24 P1 123.58(13) . . ?
C29 C24 P1 117.19(14) . . ?
C24 C25 C26 120.21(18) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.04(19) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.5(2) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C24 119.91(19) . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
Si1 C30 Y1 125.50(9) . . ?
Si1 C30 H30A 105.9 . . ?
Y1 C30 H30A 105.9 . . ?
Si1 C30 H30B 105.9 . . ?
Y1 C30 H30B 105.9 . . ?
H30A C30 H30B 106.3 . . ?
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 Y1 122.16(8) . . ?
Si2 C34 H34A 106.8 . . ?
Y1 C34 H34A 106.8 . . ?
Si2 C34 H34B 106.8 . . ?
Y1 C34 H34B 106.8 . . ?
H34A C34 H34B 106.6 . . ?
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 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C3 N1 C1 107.21(14) . . ?
C3 N1 Y1 121.04(11) . . ?
C1 N1 Y1 130.63(11) . . ?
C5 N2 C10 117.53(13) . . ?
C5 N2 Y1 121.60(11) . . ?
C10 N2 Y1 120.83(10) . . ?

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
C3 O1 C2 C1 20.9(2) . . . . ?
N1 C1 C2 O1 -24.5(2) . . . . ?
C17 C1 C2 O1 -141.76(19) . . . . ?
C16 C1 C2 O1 89.8(2) . . . . ?
C2 O1 C3 N1 -8.4(2) . . . . ?
C2 O1 C3 C4 172.90(16) . . . . ?
N1 C3 C4 C9 167.15(18) . . . . ?
O1 C3 C4 C9 -14.4(2) . . . . ?
N1 C3 C4 C5 -17.9(3) . . . . ?
O1 C3 C4 C5 160.54(16) . . . . ?
C9 C4 C5 N2 -174.77(17) . . . . ?
C3 C4 C5 N2 10.5(3) . . . . ?
C9 C4 C5 C6 1.8(3) . . . . ?
C3 C4 C5 C6 -173.01(16) . . . . ?
N2 C5 C6 C7 174.10(19) . . . . ?
C4 C5 C6 C7 -2.5(3) . . . . ?
C5 C6 C7 C8 1.8(3) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C4 -0.5(3) . . . . ?
C5 C4 C9 C8 -0.3(3) . . . . ?
C3 C4 C9 C8 174.75(18) . . . . ?
N2 C10 C11 C12 -174.39(15) . . . . ?
C15 C10 C11 C12 2.0(2) . . . . ?
N2 C10 C11 P1 2.5(2) . . . . ?
C15 C10 C11 P1 178.90(12) . . . . ?
C24 P1 C11 C12 -100.05(15) . . . . ?
C18 P1 C11 C12 7.82(16) . . . . ?
Y1 P1 C11 C12 147.18(13) . . . . ?
C24 P1 C11 C10 83.14(13) . . . . ?
C18 P1 C11 C10 -168.99(12) . . . . ?
Y1 P1 C11 C10 -29.63(12) . . . . ?
C10 C11 C12 C13 -1.1(2) . . . . ?
P1 C11 C12 C13 -177.77(13) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C13 C14 C15 C10 0.2(3) . . . . ?
N2 C10 C15 C14 174.75(16) . . . . ?
C11 C10 C15 C14 -1.5(2) . . . . ?
C24 P1 C18 C23 -173.16(15) . . . . ?
C11 P1 C18 C23 76.76(15) . . . . ?
Y1 P1 C18 C23 -31.13(19) . . . . ?
C24 P1 C18 C19 10.78(17) . . . . ?
C11 P1 C18 C19 -99.30(16) . . . . ?
Y1 P1 C18 C19 152.81(12) . . . . ?
C23 C18 C19 C20 -1.5(3) . . . . ?
P1 C18 C19 C20 174.61(15) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C19 C20 C21 C22 1.4(3) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C21 C22 C23 C18 -2.3(3) . . . . ?
C19 C18 C23 C22 3.0(3) . . . . ?
P1 C18 C23 C22 -173.25(16) . . . . ?
C11 P1 C24 C25 4.71(17) . . . . ?
C18 P1 C24 C25 -102.59(15) . . . . ?
Y1 P1 C24 C25 104.18(14) . . . . ?
C11 P1 C24 C29 -175.56(14) . . . . ?
C18 P1 C24 C29 77.14(15) . . . . ?
Y1 P1 C24 C29 -76.08(14) . . . . ?
C29 C24 C25 C26 0.5(3) . . . . ?
P1 C24 C25 C26 -179.73(14) . . . . ?
C24 C25 C26 C27 -0.8(3) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C27 C28 C29 0.8(3) . . . . ?
C27 C28 C29 C24 -1.0(3) . . . . ?
C25 C24 C29 C28 0.3(3) . . . . ?
P1 C24 C29 C28 -179.44(16) . . . . ?
C33 Si1 C30 Y1 169.58(14) . . . . ?
C31 Si1 C30 Y1 -70.85(14) . . . . ?
C32 Si1 C30 Y1 48.72(15) . . . . ?
C37 Si2 C34 Y1 -65.31(16) . . . . ?
C36 Si2 C34 Y1 172.80(14) . . . . ?
C35 Si2 C34 Y1 53.45(13) . . . . ?
O1 C3 N1 C1 -8.5(2) . . . . ?
C4 C3 N1 C1 169.96(17) . . . . ?
O1 C3 N1 Y1 160.60(11) . . . . ?
C4 C3 N1 Y1 -20.9(2) . . . . ?
C17 C1 N1 C3 140.17(18) . . . . ?
C16 C1 N1 C3 -96.95(18) . . . . ?
C2 C1 N1 C3 20.41(19) . . . . ?
C17 C1 N1 Y1 -27.5(2) . . . . ?
C16 C1 N1 Y1 95.38(18) . . . . ?
C2 C1 N1 Y1 -147.26(13) . . . . ?
C6 C5 N2 C10 40.4(2) . . . . ?
C4 C5 N2 C10 -143.21(16) . . . . ?
C6 C5 N2 Y1 -141.67(14) . . . . ?
C4 C5 N2 Y1 34.7(2) . . . . ?
C15 C10 N2 C5 44.2(2) . . . . ?
C11 C10 N2 C5 -139.58(16) . . . . ?
C15 C10 N2 Y1 -133.74(14) . . . . ?
C11 C10 N2 Y1 42.45(19) . . . . ?

_refine_diff_density_max         0.499
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.050

