# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_2_mo_AM036_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2111013'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H61 N2 O Si3 Y'
_chemical_formula_weight         602.95

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.358(2)
_cell_length_b                   17.966(3)
_cell_length_c                   19.580(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.710(3)
_cell_angle_gamma                90
_cell_volume                     3580.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7878
_cell_measurement_theta_min      2.299
_cell_measurement_theta_max      24.77

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    1.749
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5972
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54834
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.551
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8879
_reflns_number_gt                6273
_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       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+0.8944P] 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         8879
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0885
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
C1 C 0.5666(2) 0.30314(12) 0.16079(13) 0.0209(5) Uani 1 1 d . . . . .
H1A H 0.5838 0.3096 0.1131 0.025 Uiso 1 1 calc R U . . .
H1B H 0.5615 0.2488 0.1681 0.025 Uiso 1 1 calc R U . . .
C2 C 0.3984(3) 0.44237(14) 0.15348(18) 0.0425(8) Uani 1 1 d . . . . .
H2A H 0.4377 0.4585 0.1141 0.064 Uiso 1 1 calc R U . . .
H2B H 0.4495 0.4624 0.1967 0.064 Uiso 1 1 calc R U . . .
H2C H 0.3078 0.4606 0.1474 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3288(3) 0.31182(17) 0.23609(15) 0.0366(7) Uani 1 1 d . . . . .
H3A H 0.2474 0.3397 0.2360 0.055 Uiso 1 1 calc R U . . .
H3B H 0.3924 0.3238 0.2783 0.055 Uiso 1 1 calc R U . . .
H3C H 0.3100 0.2583 0.2350 0.055 Uiso 1 1 calc R U . . .
C4 C 0.2726(2) 0.30705(16) 0.08118(14) 0.0343(7) Uani 1 1 d . . . . .
H4A H 0.2903 0.3309 0.0389 0.052 Uiso 1 1 calc R U . . .
H4B H 0.1848 0.3212 0.0884 0.052 Uiso 1 1 calc R U . . .
H4C H 0.2769 0.2529 0.0763 0.052 Uiso 1 1 calc R U . . .
C5 C 0.9293(2) 0.25861(12) 0.20837(13) 0.0231(5) Uani 1 1 d . . . . .
H5A H 1.0018 0.2905 0.1987 0.028 Uiso 1 1 calc R U . . .
H5B H 0.9645 0.2315 0.2519 0.028 Uiso 1 1 calc R U . . .
C6 C 0.7838(2) 0.11528(13) 0.15767(14) 0.0291(6) Uani 1 1 d . . . . .
H6A H 0.6983 0.1386 0.1576 0.044 Uiso 1 1 calc R U . . .
H6B H 0.8158 0.0925 0.2031 0.044 Uiso 1 1 calc R U . . .
H6C H 0.7747 0.0769 0.1215 0.044 Uiso 1 1 calc R U . . .
C7 C 0.8413(3) 0.23285(14) 0.05389(13) 0.0313(6) Uani 1 1 d . . . . .
H7A H 0.9062 0.2687 0.0433 0.047 Uiso 1 1 calc R U . . .
H7B H 0.7587 0.2587 0.0557 0.047 Uiso 1 1 calc R U . . .
H7C H 0.8260 0.1946 0.0176 0.047 Uiso 1 1 calc R U . . .
C8 C 1.0557(3) 0.13427(14) 0.12893(16) 0.0361(7) Uani 1 1 d . . . . .
H8A H 1.0320 0.0973 0.0919 0.054 Uiso 1 1 calc R U . . .
H8B H 1.0923 0.1089 0.1726 0.054 Uiso 1 1 calc R U . . .
H8C H 1.1213 0.1686 0.1166 0.054 Uiso 1 1 calc R U . . .
C9 C 0.7788(2) 0.47284(13) 0.20645(13) 0.0226(5) Uani 1 1 d . . . . .
H9A H 0.6893 0.4933 0.2039 0.027 Uiso 1 1 calc R U . . .
H9B H 0.8347 0.4971 0.2468 0.027 Uiso 1 1 calc R U . . .
C10 C 0.8709(3) 0.61040(14) 0.13138(16) 0.0361(7) Uani 1 1 d . . . . .
H10A H 0.8969 0.6254 0.0878 0.054 Uiso 1 1 calc R U . . .
H10B H 0.9421 0.6217 0.1704 0.054 Uiso 1 1 calc R U . . .
H10C H 0.7916 0.6377 0.1371 0.054 Uiso 1 1 calc R U . . .
C11 C 0.9931(3) 0.46115(16) 0.11799(18) 0.0460(8) Uani 1 1 d . . . . .
H11A H 0.9777 0.4077 0.1103 0.069 Uiso 1 1 calc R U . . .
H11B H 1.0600 0.4687 0.1599 0.069 Uiso 1 1 calc R U . . .
H11C H 1.0235 0.4828 0.0779 0.069 Uiso 1 1 calc R U . . .
C12 C 0.7109(3) 0.48800(17) 0.04960(15) 0.0465(8) Uani 1 1 d . . . . .
H12A H 0.7434 0.5057 0.0086 0.070 Uiso 1 1 calc R U . . .
H12B H 0.6289 0.5138 0.0528 0.070 Uiso 1 1 calc R U . . .
H12C H 0.6948 0.4343 0.0456 0.070 Uiso 1 1 calc R U . . .
C13 C 0.6629(2) 0.31573(12) 0.34243(12) 0.0182(5) Uani 1 1 d . . . . .
C14 C 0.5555(2) 0.25305(13) 0.41584(13) 0.0205(5) Uani 1 1 d . . . . .
C15 C 0.5548(2) 0.32621(13) 0.43275(12) 0.0200(5) Uani 1 1 d . . . . .
C16 C 0.6565(2) 0.17990(13) 0.32539(14) 0.0266(6) Uani 1 1 d . . . . .
H16 H 0.7022 0.1971 0.2875 0.032 Uiso 1 1 calc R U . . .
C17 C 0.7558(3) 0.13284(14) 0.37370(16) 0.0354(7) Uani 1 1 d . . . . .
H17A H 0.7901 0.0940 0.3468 0.053 Uiso 1 1 calc R U . . .
H17B H 0.7130 0.1097 0.4090 0.053 Uiso 1 1 calc R U . . .
H17C H 0.8283 0.1644 0.3965 0.053 Uiso 1 1 calc R U . . .
C18 C 0.5371(3) 0.13722(14) 0.28989(15) 0.0356(7) Uani 1 1 d . . . . .
H18A H 0.4780 0.1708 0.2594 0.053 Uiso 1 1 calc R U . . .
H18B H 0.4912 0.1164 0.3250 0.053 Uiso 1 1 calc R U . . .
H18C H 0.5646 0.0967 0.2623 0.053 Uiso 1 1 calc R U . . .
C19 C 0.4984(3) 0.18899(14) 0.44828(14) 0.0306(6) Uani 1 1 d . . . . .
H19A H 0.4186 0.1719 0.4172 0.046 Uiso 1 1 calc R U . . .
H19B H 0.4765 0.2046 0.4927 0.046 Uiso 1 1 calc R U . . .
H19C H 0.5625 0.1483 0.4563 0.046 Uiso 1 1 calc R U . . .
C20 C 0.5015(3) 0.36068(14) 0.49116(13) 0.0282(6) Uani 1 1 d . . . . .
H20A H 0.4324 0.3963 0.4724 0.042 Uiso 1 1 calc R U . . .
H20B H 0.5724 0.3866 0.5223 0.042 Uiso 1 1 calc R U . . .
H20C H 0.4649 0.3218 0.5170 0.042 Uiso 1 1 calc R U . . .
C22 C 0.6481(3) 0.44421(12) 0.38401(13) 0.0252(6) Uani 1 1 d . . . . .
H22 H 0.6940 0.4513 0.3438 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5233(3) 0.49035(15) 0.36782(16) 0.0404(7) Uani 1 1 d . . . . .
H23A H 0.5457 0.5421 0.3594 0.061 Uiso 1 1 calc R U . . .
H23B H 0.4774 0.4883 0.4073 0.061 Uiso 1 1 calc R U . . .
H23C H 0.4660 0.4704 0.3263 0.061 Uiso 1 1 calc R U . . .
C24 C 0.7423(3) 0.47140(14) 0.44753(14) 0.0329(6) Uani 1 1 d . . . . .
H24A H 0.8212 0.4402 0.4552 0.049 Uiso 1 1 calc R U . . .
H24B H 0.6999 0.4685 0.4882 0.049 Uiso 1 1 calc R U . . .
H24C H 0.7668 0.5231 0.4404 0.049 Uiso 1 1 calc R U . . .
C25 C 0.9932(2) 0.31662(14) 0.38937(14) 0.0291(6) Uani 1 1 d . . . . .
H25A H 0.9580 0.2667 0.3748 0.035 Uiso 0.771(5) 1 calc R U P A 1
H25B H 0.9685 0.3293 0.4344 0.035 Uiso 0.771(5) 1 calc R U P A 1
H25C H 0.9237 0.3016 0.4151 0.035 Uiso 0.229(5) 1 calc R U P A 2
H25D H 1.0237 0.2719 0.3674 0.035 Uiso 0.229(5) 1 calc R U P A 2
C27 C 1.1667(3) 0.39802(15) 0.38360(15) 0.0352(7) Uani 1 1 d . . . . .
H27A H 1.2508 0.4048 0.3673 0.042 Uiso 0.771(5) 1 calc R U P A 1
H27B H 1.1691 0.4272 0.4267 0.042 Uiso 0.771(5) 1 calc R U P A 1
H27C H 1.2129 0.4422 0.4066 0.042 Uiso 0.229(5) 1 calc R U P A 2
H27D H 1.2298 0.3674 0.3636 0.042 Uiso 0.229(5) 1 calc R U P A 2
C28 C 1.0519(2) 0.42083(14) 0.32843(14) 0.0278(6) Uani 1 1 d . . . . .
H28A H 1.0287 0.4736 0.3346 0.033 Uiso 1 1 calc R U . . .
H28B H 1.0734 0.4147 0.2816 0.033 Uiso 1 1 calc R U . . .
N1 N 0.62297(18) 0.24808(10) 0.36072(10) 0.0192(4) Uani 1 1 d . . . . .
N2 N 0.62164(18) 0.36374(10) 0.38729(10) 0.0187(4) Uani 1 1 d . . . . .
O1 O 0.94355(15) 0.37220(9) 0.33694(8) 0.0210(4) Uani 1 1 d . . . . .
Si1 Si 0.39864(6) 0.33799(4) 0.15774(4) 0.02158(15) Uani 1 1 d . . . . .
Si2 Si 0.90458(7) 0.18813(4) 0.13996(4) 0.02204(16) Uani 1 1 d . . . . .
Si3 Si 0.83623(7) 0.50746(4) 0.12932(4) 0.02424(16) Uani 1 1 d . . . . .
Y1 Y 0.76613(2) 0.34330(2) 0.23735(2) 0.01654(7) Uani 1 1 d . . . . .
C26 C 1.1415(3) 0.31858(19) 0.3950(2) 0.0311(8) Uani 0.771(5) 1 d . . P A 1
H26A H 1.1870 0.3020 0.4415 0.037 Uiso 0.771(5) 1 calc R U P A 1
H26B H 1.1697 0.2870 0.3590 0.037 Uiso 0.771(5) 1 calc R U P A 1
C26A C 1.1020(11) 0.3516(7) 0.4360(7) 0.0311(8) Uani 0.229(5) 1 d . . P A 2
H26C H 1.1637 0.3141 0.4607 0.037 Uiso 0.229(5) 1 calc R U P A 2
H26D H 1.0706 0.3840 0.4704 0.037 Uiso 0.229(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si1 1.839(2) . ?
C1 Y1 2.427(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Si1 1.877(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si1 1.874(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si1 1.880(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si2 1.826(2) . ?
C5 Y1 2.419(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 Si2 1.886(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si2 1.872(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si2 1.886(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si3 1.832(2) . ?
C9 Y1 2.414(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 Si3 1.883(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si3 1.875(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si3 1.868(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.354(3) . ?
C13 N2 1.356(3) . ?
C13 Y1 2.537(2) . ?
C14 C15 1.356(3) . ?
C14 N1 1.393(3) . ?
C14 C19 1.489(3) . ?
C15 N2 1.398(3) . ?
C15 C20 1.494(3) . ?
C16 N1 1.480(3) . ?
C16 C18 1.511(4) . ?
C16 C17 1.518(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 N2 1.475(3) . ?
C22 C24 1.512(4) . ?
C22 C23 1.519(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26A 1.454(12) . ?
C25 O1 1.456(3) . ?
C25 C26 1.519(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C27 C26 1.475(4) . ?
C27 C28 1.507(4) . ?
C27 C26A 1.566(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C28 O1 1.456(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O1 Y1 2.4733(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 C1 Y1 127.65(11) . . ?
Si1 C1 H1A 105.4 . . ?
Y1 C1 H1A 105.4 . . ?
Si1 C1 H1B 105.4 . . ?
Y1 C1 H1B 105.4 . . ?
H1A C1 H1B 106.0 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 Y1 126.82(12) . . ?
Si2 C5 H5A 105.6 . . ?
Y1 C5 H5A 105.6 . . ?
Si2 C5 H5B 105.6 . . ?
Y1 C5 H5B 105.6 . . ?
H5A C5 H5B 106.1 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 Y1 125.10(12) . . ?
Si3 C9 H9A 106.0 . . ?
Y1 C9 H9A 106.0 . . ?
Si3 C9 H9B 106.0 . . ?
Y1 C9 H9B 106.0 . . ?
H9A C9 H9B 106.3 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 N2 104.54(19) . . ?
N1 C13 Y1 125.83(15) . . ?
N2 C13 Y1 129.22(15) . . ?
C15 C14 N1 106.11(19) . . ?
C15 C14 C19 128.6(2) . . ?
N1 C14 C19 125.2(2) . . ?
C14 C15 N2 106.6(2) . . ?
C14 C15 C20 127.5(2) . . ?
N2 C15 C20 125.8(2) . . ?
N1 C16 C18 113.1(2) . . ?
N1 C16 C17 111.1(2) . . ?
C18 C16 C17 113.9(2) . . ?
N1 C16 H16 106.0 . . ?
C18 C16 H16 106.0 . . ?
C17 C16 H16 106.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C22 C24 112.2(2) . . ?
N2 C22 C23 112.7(2) . . ?
C24 C22 C23 112.9(2) . . ?
N2 C22 H22 106.1 . . ?
C24 C22 H22 106.1 . . ?
C23 C22 H22 106.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26A C25 O1 106.1(5) . . ?
O1 C25 C26 104.8(2) . . ?
O1 C25 H25A 110.8 . . ?
C26 C25 H25A 110.8 . . ?
O1 C25 H25B 110.8 . . ?
C26 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
C26A C25 H25C 110.5 . . ?
O1 C25 H25C 110.5 . . ?
C26A C25 H25D 110.5 . . ?
O1 C25 H25D 110.5 . . ?
H25C C25 H25D 108.7 . . ?
C26 C27 C28 103.5(2) . . ?
C28 C27 C26A 103.8(5) . . ?
C26 C27 H27A 111.1 . . ?
C28 C27 H27A 111.1 . . ?
C26 C27 H27B 111.1 . . ?
C28 C27 H27B 111.1 . . ?
H27A C27 H27B 109.0 . . ?
C28 C27 H27C 111.0 . . ?
C26A C27 H27C 111.0 . . ?
C28 C27 H27D 111.0 . . ?
C26A C27 H27D 111.0 . . ?
H27C C27 H27D 109.0 . . ?
O1 C28 C27 106.1(2) . . ?
O1 C28 H28A 110.5 . . ?
C27 C28 H28A 110.5 . . ?
O1 C28 H28B 110.5 . . ?
C27 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
C13 N1 C14 111.68(18) . . ?
C13 N1 C16 120.65(18) . . ?
C14 N1 C16 127.62(18) . . ?
C13 N2 C15 111.03(18) . . ?
C13 N2 C22 120.79(19) . . ?
C15 N2 C22 128.19(19) . . ?
C25 O1 C28 108.26(18) . . ?
C25 O1 Y1 121.69(14) . . ?
C28 O1 Y1 120.76(14) . . ?
C1 Si1 C3 113.25(12) . . ?
C1 Si1 C2 109.58(11) . . ?
C3 Si1 C2 106.82(14) . . ?
C1 Si1 C4 115.97(11) . . ?
C3 Si1 C4 105.19(12) . . ?
C2 Si1 C4 105.36(14) . . ?
C5 Si2 C7 109.91(12) . . ?
C5 Si2 C8 115.68(12) . . ?
C7 Si2 C8 106.02(13) . . ?
C5 Si2 C6 110.72(11) . . ?
C7 Si2 C6 109.28(12) . . ?
C8 Si2 C6 104.93(12) . . ?
C9 Si3 C12 110.11(12) . . ?
C9 Si3 C11 111.60(12) . . ?
C12 Si3 C11 107.51(15) . . ?
C9 Si3 C10 113.93(12) . . ?
C12 Si3 C10 107.56(13) . . ?
C11 Si3 C10 105.81(13) . . ?
C9 Y1 C5 118.34(8) . . ?
C9 Y1 C1 102.22(8) . . ?
C5 Y1 C1 102.73(8) . . ?
C9 Y1 O1 85.88(7) . . ?
C5 Y1 O1 82.40(7) . . ?
C1 Y1 O1 166.46(7) . . ?
C9 Y1 C13 116.24(8) . . ?
C5 Y1 C13 119.04(8) . . ?
C1 Y1 C13 90.22(8) . . ?
O1 Y1 C13 76.41(6) . . ?
C27 C26 C25 102.5(3) . . ?
C27 C26 H26A 111.3 . . ?
C25 C26 H26A 111.3 . . ?
C27 C26 H26B 111.3 . . ?
C25 C26 H26B 111.3 . . ?
H26A C26 H26B 109.2 . . ?
C25 C26A C27 101.2(7) . . ?
C25 C26A H26C 111.5 . . ?
C27 C26A H26C 111.5 . . ?
C25 C26A H26D 111.5 . . ?
C27 C26A H26D 111.5 . . ?
H26C C26A H26D 109.3 . . ?

_refine_diff_density_max         0.585
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.079


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_4_mo_am84_0m_all
_database_code_depnum_ccdc_archive 'CCDC 2111016'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H49 N2 Si3 Y'
_chemical_formula_weight         466.77

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.7951(4)
_cell_length_b                   16.2051(6)
_cell_length_c                   17.2568(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2739.18(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      29.58

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.129
_exptl_absorpt_coefficient_mu    2.264
_shelx_estimated_absorpt_T_min   0.508
_shelx_estimated_absorpt_T_max   0.759
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5734
_exptl_absorpt_correction_T_max  0.7458
_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                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28551
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.360
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_full        25.242
_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 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6481
_reflns_number_gt                6298
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.975

_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       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'POV-Ray v. 3.6/ORTEP3'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0169P)²+1.9431P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2582 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6481
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0580
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_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
C1 C 0.2574(3) 0.53762(17) 0.75317(17) 0.0178(6) Uani 1 1 d . . . . .
H1A H 0.1821 0.5184 0.7194 0.021 Uiso 1 1 calc R U . . .
H1B H 0.2595 0.4996 0.7981 0.021 Uiso 1 1 calc R U . . .
C2 C 0.3479(3) 0.6931(2) 0.84089(18) 0.0223(6) Uani 1 1 d . . . . .
H2A H 0.4226 0.7010 0.8039 0.033 Uiso 1 1 calc R U . . .
H2B H 0.3802 0.6600 0.8847 0.033 Uiso 1 1 calc R U . . .
H2C H 0.3165 0.7469 0.8596 0.033 Uiso 1 1 calc R U . . .
C3 C 0.0633(3) 0.6301(2) 0.86625(18) 0.0236(7) Uani 1 1 d . . . . .
H3A H 0.0402 0.6854 0.8852 0.035 Uiso 1 1 calc R U . . .
H3B H 0.0947 0.5960 0.9096 0.035 Uiso 1 1 calc R U . . .
H3C H -0.0176 0.6048 0.8428 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1385(3) 0.7098(2) 0.71392(18) 0.0230(6) Uani 1 1 d . . . . .
H4A H 0.2125 0.7216 0.6773 0.034 Uiso 1 1 calc R U . . .
H4B H 0.1074 0.7615 0.7376 0.034 Uiso 1 1 calc R U . . .
H4C H 0.0623 0.6838 0.6864 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4178(3) 0.39248(18) 0.60453(17) 0.0166(5) Uani 1 1 d . . . . .
H5A H 0.4206 0.4122 0.5503 0.020 Uiso 1 1 calc R U . . .
H5B H 0.4984 0.3562 0.6109 0.020 Uiso 1 1 calc R U . . .
C6 C 0.2367(3) 0.2848(2) 0.71026(19) 0.0268(7) Uani 1 1 d . . . . .
H6A H 0.1590 0.2467 0.7097 0.040 Uiso 1 1 calc R U . . .
H6B H 0.2161 0.3317 0.7441 0.040 Uiso 1 1 calc R U . . .
H6C H 0.3178 0.2560 0.7296 0.040 Uiso 1 1 calc R U . . .
C7 C 0.1093(3) 0.3771(2) 0.5776(2) 0.0258(7) Uani 1 1 d . . . . .
H7A H 0.1194 0.3956 0.5238 0.039 Uiso 1 1 calc R U . . .
H7B H 0.0930 0.4249 0.6111 0.039 Uiso 1 1 calc R U . . .
H7C H 0.0320 0.3389 0.5814 0.039 Uiso 1 1 calc R U . . .
C8 C 0.2891(3) 0.22847(19) 0.5468(2) 0.0252(7) Uani 1 1 d . . . . .
H8A H 0.3022 0.2452 0.4927 0.038 Uiso 1 1 calc R U . . .
H8B H 0.2067 0.1944 0.5509 0.038 Uiso 1 1 calc R U . . .
H8C H 0.3684 0.1966 0.5642 0.038 Uiso 1 1 calc R U . . .
C9 C 0.4756(3) 0.63874(17) 0.60966(16) 0.0180(5) Uani 1 1 d . . . . .
H9A H 0.4404 0.6827 0.6441 0.022 Uiso 1 1 calc R U . . .
H9B H 0.5733 0.6510 0.6005 0.022 Uiso 1 1 calc R U . . .
C10 C 0.2201(4) 0.5944(2) 0.5164(2) 0.0311(7) Uani 1 1 d . . . . .
H10A H 0.1726 0.6046 0.4673 0.047 Uiso 1 1 calc R U . . .
H10B H 0.1641 0.6144 0.5595 0.047 Uiso 1 1 calc R U . . .
H10C H 0.2360 0.5350 0.5224 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3489(4) 0.7593(2) 0.4867(2) 0.0352(8) Uani 1 1 d . . . . .
H11A H 0.4341 0.7908 0.4834 0.053 Uiso 1 1 calc R U . . .
H11B H 0.2887 0.7847 0.5254 0.053 Uiso 1 1 calc R U . . .
H11C H 0.3035 0.7594 0.4361 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4947(4) 0.6053(2) 0.43629(19) 0.0333(8) Uani 1 1 d . . . . .
H12A H 0.4467 0.6114 0.3868 0.050 Uiso 1 1 calc R U . . .
H12B H 0.5112 0.5467 0.4466 0.050 Uiso 1 1 calc R U . . .
H12C H 0.5822 0.6346 0.4338 0.050 Uiso 1 1 calc R U . . .
C13 C 0.7543(3) 0.4813(3) 0.58091(18) 0.0303(7) Uani 1 1 d . . . . .
H13A H 0.7166 0.5247 0.5476 0.045 Uiso 1 1 calc R U . . .
H13B H 0.7123 0.4283 0.5677 0.045 Uiso 1 1 calc R U . . .
H13C H 0.8533 0.4779 0.5731 0.045 Uiso 1 1 calc R U . . .
C14 C 0.7984(3) 0.57733(19) 0.6839(3) 0.0334(8) Uani 1 1 d . . . . .
H14A H 0.8968 0.5665 0.6852 0.050 Uiso 1 1 calc R U . . .
H14B H 0.7681 0.5961 0.7351 0.050 Uiso 1 1 calc R U . . .
H14C H 0.7790 0.6201 0.6453 0.050 Uiso 1 1 calc R U . . .
C15 C 0.7719(3) 0.43212(19) 0.71242(19) 0.0218(6) Uani 1 1 d . . . . .
H15A H 0.8724 0.4268 0.7085 0.026 Uiso 1 1 calc R U . . .
H15B H 0.7306 0.3800 0.6938 0.026 Uiso 1 1 calc R U . . .
C16 C 0.7323(3) 0.4462(2) 0.79619(18) 0.0232(6) Uani 1 1 d . . . . .
H16A H 0.7618 0.3983 0.8276 0.028 Uiso 1 1 calc R U . . .
H16B H 0.7802 0.4957 0.8160 0.028 Uiso 1 1 calc R U . . .
C17 C 0.5547(3) 0.5035(2) 0.87730(16) 0.0283(7) Uani 1 1 d . . . . .
H17A H 0.5984 0.5579 0.8747 0.042 Uiso 1 1 calc R U . . .
H17B H 0.5915 0.4727 0.9215 0.042 Uiso 1 1 calc R U . . .
H17C H 0.4560 0.5105 0.8837 0.042 Uiso 1 1 calc R U . . .
C18 C 0.5160(3) 0.37565(18) 0.81084(18) 0.0232(6) Uani 1 1 d . . . . .
H18A H 0.4171 0.3828 0.8160 0.035 Uiso 1 1 calc R U . . .
H18B H 0.5513 0.3464 0.8563 0.035 Uiso 1 1 calc R U . . .
H18C H 0.5358 0.3435 0.7641 0.035 Uiso 1 1 calc R U . . .
N1 N 0.7254(2) 0.50125(15) 0.66311(13) 0.0191(5) Uani 1 1 d . . . . .
N2 N 0.5823(2) 0.45766(15) 0.80499(13) 0.0178(5) Uani 1 1 d . . . . .
Si1 Si 0.20252(8) 0.63807(5) 0.79175(5) 0.01577(15) Uani 1 1 d . . . . .
Si2 Si 0.26981(8) 0.32305(5) 0.60924(5) 0.01653(16) Uani 1 1 d . . . . .
Si3 Si 0.38783(8) 0.65004(5) 0.51611(5) 0.01796(16) Uani 1 1 d . . . . .
Y1 Y 0.46570(3) 0.51160(2) 0.68168(2) 0.01246(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si1 1.839(3) . ?
C1 Y1 2.421(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Si1 1.882(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si1 1.878(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si1 1.884(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si2 1.837(3) . ?
C5 Y1 2.391(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 Si2 1.878(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si2 1.880(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si2 1.883(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si3 1.838(3) . ?
C9 Y1 2.408(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 Si3 1.874(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si3 1.882(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si3 1.876(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.482(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N1 1.470(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N1 1.479(4) . ?
C15 C16 1.514(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N2 1.489(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N2 1.478(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N2 1.483(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N1 Y1 2.570(2) . ?
N2 Y1 2.568(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 C1 Y1 125.81(14) . . ?
Si1 C1 H1A 105.9 . . ?
Y1 C1 H1A 105.9 . . ?
Si1 C1 H1B 105.9 . . ?
Y1 C1 H1B 105.9 . . ?
H1A C1 H1B 106.2 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 Y1 128.64(14) . . ?
Si2 C5 H5A 105.1 . . ?
Y1 C5 H5A 105.1 . . ?
Si2 C5 H5B 105.1 . . ?
Y1 C5 H5B 105.1 . . ?
H5A C5 H5B 105.9 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 Y1 121.31(14) . . ?
Si3 C9 H9A 107.0 . . ?
Y1 C9 H9A 107.0 . . ?
Si3 C9 H9B 107.0 . . ?
Y1 C9 H9B 107.0 . . ?
H9A C9 H9B 106.7 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 110.9(2) . . ?
N1 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.0 . . ?
N2 C16 C15 111.7(2) . . ?
N2 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
N2 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 N1 C15 110.2(2) . . ?
C14 N1 C13 108.9(3) . . ?
C15 N1 C13 109.1(2) . . ?
C14 N1 Y1 113.35(19) . . ?
C15 N1 Y1 106.42(17) . . ?
C13 N1 Y1 108.83(17) . . ?
C17 N2 C18 108.3(2) . . ?
C17 N2 C16 109.3(2) . . ?
C18 N2 C16 109.1(2) . . ?
C17 N2 Y1 116.55(18) . . ?
C18 N2 Y1 99.60(16) . . ?
C16 N2 Y1 113.39(17) . . ?
C1 Si1 C3 113.54(14) . . ?
C1 Si1 C2 111.17(14) . . ?
C3 Si1 C2 105.86(14) . . ?
C1 Si1 C4 112.68(14) . . ?
C3 Si1 C4 106.78(15) . . ?
C2 Si1 C4 106.29(15) . . ?
C5 Si2 C6 112.29(14) . . ?
C5 Si2 C7 111.22(14) . . ?
C6 Si2 C7 106.20(16) . . ?
C5 Si2 C8 113.19(14) . . ?
C6 Si2 C8 106.26(15) . . ?
C7 Si2 C8 107.25(15) . . ?
C9 Si3 C10 111.10(15) . . ?
C9 Si3 C12 110.20(15) . . ?
C10 Si3 C12 107.78(17) . . ?
C9 Si3 C11 115.17(15) . . ?
C10 Si3 C11 106.02(18) . . ?
C12 Si3 C11 106.19(18) . . ?
C5 Y1 C9 114.28(10) . . ?
C5 Y1 C1 105.02(10) . . ?
C9 Y1 C1 98.51(10) . . ?
C5 Y1 N2 105.88(9) . . ?
C9 Y1 N2 134.50(9) . . ?
C1 Y1 N2 90.68(9) . . ?
C5 Y1 N1 94.13(9) . . ?
C9 Y1 N1 87.23(9) . . ?
C1 Y1 N1 155.39(9) . . ?
N2 Y1 N1 68.95(7) . . ?

_refine_diff_density_max         0.295
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.055


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_7_mo_AM154_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2111015'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H102 N3 O12 Si3 Y'
_chemical_formula_weight         1050.47

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

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   14.8600(9)
_cell_length_b                   14.8600(9)
_cell_length_c                   16.7011(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3193.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9529
_cell_measurement_theta_min      2.439
_cell_measurement_theta_max      25.49

_exptl_crystal_description       column
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_F_000             1140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.114
_exptl_absorpt_coefficient_mu    1.018
_shelx_estimated_absorpt_T_min   0.800
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6427
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47522
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.998
_diffrn_reflns_theta_max         28.383
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5328
_reflns_number_gt                4406
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE,Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+1.0459P] 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         5328
_refine_ls_number_parameters     222
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.033
_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
C1 C 0.12524(14) 0.42394(16) 0.91502(10) 0.0327(4) Uani 1 1 d . . . . .
C2 C 0.20467(16) 0.39672(18) 0.88605(12) 0.0413(5) Uani 1 1 d . . . . .
H2A H 0.1692 0.3252 0.8659 0.062 Uiso 1 1 calc R U . . .
H2B H 0.2505 0.4029 0.9305 0.062 Uiso 1 1 calc R U . . .
H2C H 0.2459 0.4443 0.8430 0.062 Uiso 1 1 calc R U . . .
C3 C 0.17739(16) 0.53412(18) 0.94830(12) 0.0439(5) Uani 1 1 d . . . . .
H3A H 0.2182 0.5835 0.9060 0.066 Uiso 1 1 calc R U . . .
H3B H 0.2234 0.5404 0.9926 0.066 Uiso 1 1 calc R U . . .
H3C H 0.1242 0.5494 0.9677 0.066 Uiso 1 1 calc R U . . .
C4 C 0.05447(17) 0.3473(2) 0.97776(12) 0.0498(6) Uani 1 1 d . . . . .
H4A H 0.0022 0.3655 0.9941 0.075 Uiso 1 1 calc R U . . .
H4B H 0.0958 0.3500 1.0244 0.075 Uiso 1 1 calc R U . . .
H4C H 0.0197 0.2770 0.9553 0.075 Uiso 1 1 calc R U . . .
C5 C -0.08436(12) 0.48483(13) 0.75934(10) 0.0239(3) Uani 1 1 d . . . . .
C6 C -0.14575(14) 0.49444(16) 0.69052(11) 0.0331(4) Uani 1 1 d . . . . .
H6A H -0.0977 0.5438 0.6510 0.050 Uiso 1 1 calc R U . . .
H6B H -0.1913 0.5193 0.7109 0.050 Uiso 1 1 calc R U . . .
H6C H -0.1879 0.4264 0.6652 0.050 Uiso 1 1 calc R U . . .
C7 C -0.01860(14) 0.58935(14) 0.80003(11) 0.0310(4) Uani 1 1 d . . . . .
H7A H 0.0287 0.6400 0.7608 0.047 Uiso 1 1 calc R U . . .
H7B H 0.0219 0.5821 0.8433 0.047 Uiso 1 1 calc R U . . .
H7C H -0.0640 0.6134 0.8222 0.047 Uiso 1 1 calc R U . . .
C8 C -0.15650(13) 0.40463(15) 0.81978(11) 0.0317(4) Uani 1 1 d . . . . .
H8A H -0.1983 0.3376 0.7929 0.048 Uiso 1 1 calc R U . . .
H8B H -0.2025 0.4273 0.8430 0.048 Uiso 1 1 calc R U . . .
H8C H -0.1152 0.3973 0.8624 0.048 Uiso 1 1 calc R U . . .
C9 C 0.00574(14) 0.24781(14) 0.68748(13) 0.0351(4) Uani 1 1 d . . . . .
C10 C -0.06719(15) 0.19814(15) 0.75795(14) 0.0447(5) Uani 1 1 d . . . . .
H10A H -0.1013 0.2383 0.7707 0.067 Uiso 1 1 calc R U . . .
H10B H -0.0275 0.1973 0.8045 0.067 Uiso 1 1 calc R U . . .
H10C H -0.1199 0.1268 0.7441 0.067 Uiso 1 1 calc R U . . .
C11 C -0.05357(18) 0.24979(18) 0.61400(14) 0.0517(6) Uani 1 1 d . . . . .
H11A H -0.0055 0.2800 0.5688 0.078 Uiso 1 1 calc R U . . .
H11B H -0.0860 0.2919 0.6252 0.078 Uiso 1 1 calc R U . . .
H11C H -0.1074 0.1788 0.6006 0.078 Uiso 1 1 calc R U . . .
C12 C 0.06411(17) 0.19011(16) 0.66964(17) 0.0542(6) Uani 1 1 d . . . . .
H12A H 0.0143 0.1174 0.6569 0.081 Uiso 1 1 calc R U . . .
H12B H 0.1050 0.1930 0.7166 0.081 Uiso 1 1 calc R U . . .
H12C H 0.1106 0.2227 0.6239 0.081 Uiso 1 1 calc R U . . .
C13 C 0.14073(13) 0.68570(14) 0.60745(10) 0.0266(4) Uani 1 1 d . . . . .
H13A H 0.0965 0.6878 0.5648 0.040 Uiso 1 1 calc R U . . .
H13B H 0.1707 0.7504 0.6383 0.040 Uiso 1 1 calc R U . . .
H13C H 0.0989 0.6268 0.6430 0.040 Uiso 1 1 calc R U . . .
N1 N 0.22509(11) 0.67376(12) 0.57180(8) 0.0267(3) Uani 1 1 d . . . . .
O1 O 0.18983(8) 0.54833(8) 0.73797(6) 0.0209(2) Uani 1 1 d . . . . .
O2 O 0.05829(8) 0.41725(9) 0.85050(7) 0.0265(3) Uani 1 1 d . . . . .
O3 O -0.01946(8) 0.44933(9) 0.72271(6) 0.0225(2) Uani 1 1 d . . . . .
O4 O 0.08495(9) 0.35290(9) 0.70525(7) 0.0258(3) Uani 1 1 d . . . . .
Si1 Si 0.08250(3) 0.44619(3) 0.75582(3) 0.02006(11) Uani 1 1 d . . . . .
Y1 Y 0.3333 0.6667 0.68950(2) 0.01620(7) Uani 1 3 d S T P A .
C14 C 0.2804(2) 0.7486(3) 0.5098(2) 0.0248(8) Uani 0.686(9) 1 d . U P A 1
H14A H 0.2419 0.7846 0.4952 0.030 Uiso 0.686(9) 1 calc R U P A 1
H14B H 0.2853 0.7125 0.4616 0.030 Uiso 0.686(9) 1 calc R U P A 1
C15 C 0.3885(3) 0.8275(3) 0.5378(2) 0.0248(8) Uani 0.686(9) 1 d . U P A 1
H15A H 0.3833 0.8718 0.5798 0.030 Uiso 0.686(9) 1 calc R U P A 1
H15B H 0.4279 0.8730 0.4923 0.030 Uiso 0.686(9) 1 calc R U P A 1
C14A C 0.3056(5) 0.7927(7) 0.5394(5) 0.0250(18) Uani 0.314(9) 1 d . U P A 2
H14C H 0.2731 0.8096 0.4945 0.030 Uiso 0.314(9) 1 calc R U P A 2
H14D H 0.3196 0.8431 0.5830 0.030 Uiso 0.314(9) 1 calc R U P A 2
C15A C 0.4073(6) 0.8021(6) 0.5115(5) 0.0301(18) Uani 0.314(9) 1 d . U P A 2
H15C H 0.3945 0.7561 0.4649 0.036 Uiso 0.314(9) 1 calc R U P A 2
H15D H 0.4561 0.8746 0.4949 0.036 Uiso 0.314(9) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.436(2) . ?
C1 C2 1.506(3) . ?
C1 C4 1.518(2) . ?
C1 C3 1.524(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O3 1.4462(19) . ?
C5 C6 1.518(2) . ?
C5 C8 1.520(2) . ?
C5 C7 1.520(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O4 1.440(2) . ?
C9 C10 1.518(3) . ?
C9 C11 1.520(3) . ?
C9 C12 1.523(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.476(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N1 C15A 1.344(7) 2_665 ?
N1 C14 1.439(3) . ?
N1 C15 1.560(4) 2_665 ?
N1 C14A 1.654(7) . ?
N1 Y1 2.5753(13) . ?
O1 Si1 1.5861(11) . ?
O1 Y1 2.1319(11) . ?
O2 Si1 1.6308(12) . ?
O3 Si1 1.6354(11) . ?
O4 Si1 1.6391(12) . ?
Y1 O1 2.1319(11) 3_565 ?
Y1 O1 2.1319(11) 2_665 ?
Y1 N1 2.5753(14) 3_565 ?
Y1 N1 2.5753(13) 2_665 ?
C14 C15 1.513(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N1 1.560(4) 3_565 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C14A C15A 1.519(12) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A N1 1.344(7) 3_565 ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 C2 110.44(15) . . ?
O2 C1 C4 105.66(15) . . ?
C2 C1 C4 111.25(17) . . ?
O2 C1 C3 108.10(15) . . ?
C2 C1 C3 111.10(17) . . ?
C4 C1 C3 110.11(17) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6 104.81(13) . . ?
O3 C5 C8 109.41(14) . . ?
C6 C5 C8 110.81(14) . . ?
O3 C5 C7 110.88(13) . . ?
C6 C5 C7 110.61(15) . . ?
C8 C5 C7 110.20(14) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C10 111.41(16) . . ?
O4 C9 C11 108.23(15) . . ?
C10 C9 C11 110.83(18) . . ?
O4 C9 C12 105.31(15) . . ?
C10 C9 C12 110.30(18) . . ?
C11 C9 C12 110.61(19) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15A N1 C13 116.2(3) 2_665 . ?
C14 N1 C13 112.85(17) . . ?
C14 N1 C15 110.77(19) . 2_665 ?
C13 N1 C15 106.04(17) . 2_665 ?
C15A N1 C14A 110.4(4) 2_665 . ?
C13 N1 C14A 102.0(3) . . ?
C15A N1 Y1 119.9(4) 2_665 . ?
C14 N1 Y1 116.98(16) . . ?
C13 N1 Y1 106.40(9) . . ?
C15 N1 Y1 102.81(15) 2_665 . ?
C14A N1 Y1 99.2(3) . . ?
Si1 O1 Y1 166.71(7) . . ?
C1 O2 Si1 130.95(10) . . ?
C5 O3 Si1 131.58(10) . . ?
C9 O4 Si1 132.19(11) . . ?
O1 Si1 O2 114.72(6) . . ?
O1 Si1 O3 114.32(6) . . ?
O2 Si1 O3 104.48(6) . . ?
O1 Si1 O4 105.99(6) . . ?
O2 Si1 O4 111.83(6) . . ?
O3 Si1 O4 105.22(6) . . ?
O1 Y1 O1 106.48(3) 3_565 . ?
O1 Y1 O1 106.48(3) 3_565 2_665 ?
O1 Y1 O1 106.48(3) . 2_665 ?
O1 Y1 N1 92.85(4) 3_565 . ?
O1 Y1 N1 86.33(4) . . ?
O1 Y1 N1 152.12(4) 2_665 . ?
O1 Y1 N1 86.33(4) 3_565 3_565 ?
O1 Y1 N1 152.12(4) . 3_565 ?
O1 Y1 N1 92.85(4) 2_665 3_565 ?
N1 Y1 N1 68.04(5) . 3_565 ?
O1 Y1 N1 152.12(4) 3_565 2_665 ?
O1 Y1 N1 92.85(4) . 2_665 ?
O1 Y1 N1 86.33(4) 2_665 2_665 ?
N1 Y1 N1 68.04(5) . 2_665 ?
N1 Y1 N1 68.04(5) 3_565 2_665 ?
N1 C14 C15 110.6(3) . . ?
N1 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 N1 112.1(3) . 3_565 ?
C14 C15 H15A 109.2 . . ?
N1 C15 H15A 109.2 3_565 . ?
C14 C15 H15B 109.2 . . ?
N1 C15 H15B 109.2 3_565 . ?
H15A C15 H15B 107.9 . . ?
C15A C14A N1 110.7(6) . . ?
C15A C14A H14C 109.5 . . ?
N1 C14A H14C 109.5 . . ?
C15A C14A H14D 109.5 . . ?
N1 C14A H14D 109.5 . . ?
H14C C14A H14D 108.1 . . ?
N1 C15A C14A 109.0(7) 3_565 . ?
N1 C15A H15C 109.9 3_565 . ?
C14A C15A H15C 109.9 . . ?
N1 C15A H15D 109.9 3_565 . ?
C14A C15A H15D 109.9 . . ?
H15C C15A H15D 108.3 . . ?

_refine_diff_density_max         0.351
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.052



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_5_mo_Am94_0m
_database_code_depnum_ccdc_archive 'CCDC 2111014'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H57 O P2 Si3 Y'
_chemical_formula_weight         572.79

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.5959(12)
_cell_length_b                   17.843(2)
_cell_length_c                   18.075(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3417.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    822
_cell_measurement_theta_min      4.193
_cell_measurement_theta_max      24.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.113
_exptl_absorpt_coefficient_mu    1.916
_shelx_estimated_absorpt_T_min   0.675
_shelx_estimated_absorpt_T_max   0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5783
_exptl_absorpt_correction_T_max  0.7458
_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                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51289
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.228
_diffrn_reflns_theta_max         28.642
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8764
_reflns_number_gt                7028
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,Disorder'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0725P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.402(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8764
_refine_ls_number_parameters     325
_refine_ls_number_restraints     342
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1297
_refine_ls_wR_factor_gt          0.1187
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.017
_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
C1 C 0.6208(6) 0.2899(3) 0.3221(3) 0.0319(12) Uani 1 1 d . U . . .
H1A H 0.5382 0.3055 0.3426 0.038 Uiso 1 1 calc R U . . .
H1B H 0.6004 0.2563 0.2802 0.038 Uiso 1 1 calc R U . . .
C2 C 0.8413(10) 0.1905(7) 0.3653(6) 0.097(4) Uani 1 1 d . U . . .
H2A H 0.8676 0.1513 0.3999 0.146 Uiso 1 1 calc R U . . .
H2B H 0.9027 0.2316 0.3664 0.146 Uiso 1 1 calc R U . . .
H2C H 0.8370 0.1698 0.3151 0.146 Uiso 1 1 calc R U . . .
C3 C 0.6997(11) 0.2708(5) 0.4857(4) 0.072(2) Uani 1 1 d . U . . .
H3A H 0.7446 0.2367 0.5190 0.107 Uiso 1 1 calc R U . . .
H3B H 0.6157 0.2814 0.5058 0.107 Uiso 1 1 calc R U . . .
H3C H 0.7472 0.3177 0.4812 0.107 Uiso 1 1 calc R U . . .
C4 C 0.5772(11) 0.1433(5) 0.4100(6) 0.081(3) Uani 1 1 d . U . . .
H4A H 0.6156 0.1107 0.4474 0.122 Uiso 1 1 calc R U . . .
H4B H 0.5657 0.1151 0.3640 0.122 Uiso 1 1 calc R U . . .
H4C H 0.4950 0.1609 0.4278 0.122 Uiso 1 1 calc R U . . .
C5 C 0.5551(5) 0.4310(4) 0.1637(3) 0.0301(13) Uani 1 1 d . U . . .
H5A H 0.5381 0.4854 0.1680 0.036 Uiso 1 1 calc R U . . .
H5B H 0.6042 0.4244 0.1175 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2916(6) 0.4010(5) 0.2248(5) 0.065(2) Uani 1 1 d . U . . .
H6A H 0.2103 0.3775 0.2134 0.098 Uiso 1 1 calc R U . . .
H6B H 0.2793 0.4547 0.2332 0.098 Uiso 1 1 calc R U . . .
H6C H 0.3272 0.3780 0.2695 0.098 Uiso 1 1 calc R U . . .
C7 C 0.4193(6) 0.2841(4) 0.1319(4) 0.0446(17) Uani 1 1 d . U . . .
H7A H 0.3368 0.2621 0.1206 0.067 Uiso 1 1 calc R U . . .
H7B H 0.4533 0.2611 0.1769 0.067 Uiso 1 1 calc R U . . .
H7C H 0.4771 0.2750 0.0905 0.067 Uiso 1 1 calc R U . . .
C8 C 0.3185(8) 0.4221(5) 0.0608(5) 0.073(3) Uani 1 1 d . U . . .
H8A H 0.2324 0.4020 0.0594 0.109 Uiso 1 1 calc R U . . .
H8B H 0.3647 0.4056 0.0167 0.109 Uiso 1 1 calc R U . . .
H8C H 0.3152 0.4770 0.0618 0.109 Uiso 1 1 calc R U . . .
C9 C 0.8876(5) 0.3535(3) 0.2023(3) 0.0282(12) Uani 1 1 d . U . . .
H9A H 0.9416 0.3975 0.1920 0.034 Uiso 1 1 calc R U . . .
H9B H 0.9327 0.3233 0.2399 0.034 Uiso 1 1 calc R U . . .
C10 C 0.8394(10) 0.3543(5) 0.0353(4) 0.071(3) Uani 1 1 d . U . . .
H10A H 0.8617 0.3276 -0.0102 0.106 Uiso 1 1 calc R U . . .
H10B H 0.8832 0.4027 0.0365 0.106 Uiso 1 1 calc R U . . .
H10C H 0.7480 0.3627 0.0366 0.106 Uiso 1 1 calc R U . . .
C11 C 1.0443(6) 0.2561(4) 0.0919(4) 0.0393(15) Uani 1 1 d . U . . .
H11A H 1.0338 0.2212 0.0506 0.059 Uiso 1 1 calc R U . . .
H11B H 1.0792 0.2293 0.1346 0.059 Uiso 1 1 calc R U . . .
H11C H 1.1021 0.2964 0.0774 0.059 Uiso 1 1 calc R U . . .
C12 C 0.7761(6) 0.2162(4) 0.1252(5) 0.056(2) Uani 1 1 d . U . . .
H12A H 0.7803 0.1859 0.0800 0.084 Uiso 1 1 calc R U . . .
H12B H 0.6899 0.2350 0.1318 0.084 Uiso 1 1 calc R U . . .
H12C H 0.7997 0.1854 0.1678 0.084 Uiso 1 1 calc R U . . .
C16 C 0.8784(8) 0.5517(4) 0.1308(4) 0.054(2) Uani 1 1 d . U . . .
H16A H 0.9133 0.6010 0.1185 0.082 Uiso 1 1 calc R U . . .
H16B H 0.8137 0.5381 0.0944 0.082 Uiso 1 1 calc R U . . .
H16C H 0.9460 0.5142 0.1300 0.082 Uiso 1 1 calc R U . . .
C19 C 0.5517(7) 0.4509(5) 0.4247(4) 0.0486(18) Uani 1 1 d . U . . .
H19A H 0.5991 0.4802 0.4620 0.058 Uiso 1 1 calc R U . . .
H19B H 0.5735 0.3972 0.4305 0.058 Uiso 1 1 calc R U . . .
C20 C 0.4148(7) 0.4624(5) 0.4334(5) 0.063(2) Uani 1 1 d . U . . .
H20A H 0.3919 0.4690 0.4861 0.076 Uiso 1 1 calc R U . . .
H20B H 0.3666 0.4197 0.4128 0.076 Uiso 1 1 calc R U . . .
C21 C 0.3902(8) 0.5341(5) 0.3893(5) 0.062(2) Uani 1 1 d . U . . .
H21A H 0.3117 0.5297 0.3599 0.074 Uiso 1 1 calc R U . . .
H21B H 0.3828 0.5779 0.4227 0.074 Uiso 1 1 calc R U . . .
C22 C 0.5037(8) 0.5419(4) 0.3393(5) 0.054(2) Uani 1 1 d . U . . .
H22A H 0.4769 0.5447 0.2869 0.064 Uiso 1 1 calc R U . . .
H22B H 0.5514 0.5880 0.3515 0.064 Uiso 1 1 calc R U . . .
O1 O 0.5810(4) 0.4762(2) 0.3515(2) 0.0337(10) Uani 1 1 d . U . . .
Si1 Si 0.68375(19) 0.22643(10) 0.39246(10) 0.0401(4) Uani 1 1 d . U . . .
Si2 Si 0.40147(14) 0.38703(9) 0.14633(9) 0.0295(4) Uani 1 1 d . U . . .
Si3 Si 0.88744(15) 0.29716(9) 0.11720(9) 0.0291(4) Uani 1 1 d . U . . .
P1 P 0.80810(16) 0.55484(8) 0.22247(8) 0.0329(3) Uani 1 1 d . U . . .
P2 P 0.90829(15) 0.45423(10) 0.36937(10) 0.0373(4) Uani 1 1 d . U . . .
Y1 Y 0.69856(4) 0.40156(3) 0.26292(3) 0.02003(13) Uani 1 1 d . U . . .
C13 C 1.0072(11) 0.5248(8) 0.3142(8) 0.039(3) Uani 0.552(16) 1 d . U P A 1
H13A H 1.0738 0.5457 0.3467 0.046 Uiso 0.552(16) 1 calc R U P A 1
H13B H 1.0492 0.4985 0.2727 0.046 Uiso 0.552(16) 1 calc R U P A 1
C14 C 0.9272(15) 0.5887(9) 0.2836(9) 0.039(3) Uani 0.552(16) 1 d . U P A 1
H14A H 0.9822 0.6244 0.2568 0.046 Uiso 0.552(16) 1 calc R U P A 1
H14B H 0.8870 0.6159 0.3251 0.046 Uiso 0.552(16) 1 calc R U P A 1
C15 C 0.7347(19) 0.6470(9) 0.2330(13) 0.060(5) Uani 0.552(16) 1 d . U P A 1
H15A H 0.7595 0.6792 0.1916 0.090 Uiso 0.552(16) 1 calc R U P A 1
H15B H 0.7626 0.6697 0.2796 0.090 Uiso 0.552(16) 1 calc R U P A 1
H15C H 0.6427 0.6414 0.2336 0.090 Uiso 0.552(16) 1 calc R U P A 1
C17 C 1.038(2) 0.3827(12) 0.3841(15) 0.041(5) Uani 0.552(16) 1 d . U P A 1
H17A H 1.1111 0.4072 0.4064 0.061 Uiso 0.552(16) 1 calc R U P A 1
H17B H 1.0616 0.3608 0.3364 0.061 Uiso 0.552(16) 1 calc R U P A 1
H17C H 1.0070 0.3431 0.4171 0.061 Uiso 0.552(16) 1 calc R U P A 1
C18 C 0.8888(15) 0.4995(10) 0.4493(9) 0.047(4) Uani 0.552(16) 1 d . U P A 1
H18A H 0.8455 0.4668 0.4847 0.071 Uiso 0.552(16) 1 calc R U P A 1
H18B H 0.8380 0.5447 0.4410 0.071 Uiso 0.552(16) 1 calc R U P A 1
H18C H 0.9714 0.5138 0.4692 0.071 Uiso 0.552(16) 1 calc R U P A 1
C13A C 0.9482(16) 0.5528(9) 0.3573(9) 0.041(4) Uani 0.448(16) 1 d . U P A 2
H13C H 0.8785 0.5853 0.3748 0.049 Uiso 0.448(16) 1 calc R U P A 2
H13D H 1.0258 0.5656 0.3851 0.049 Uiso 0.448(16) 1 calc R U P A 2
C14A C 0.969(2) 0.5624(14) 0.2746(13) 0.049(5) Uani 0.448(16) 1 d . U P A 2
H14C H 1.0270 0.5232 0.2564 0.059 Uiso 0.448(16) 1 calc R U P A 2
H14D H 1.0073 0.6119 0.2647 0.059 Uiso 0.448(16) 1 calc R U P A 2
C15A C 0.709(2) 0.6395(10) 0.1990(12) 0.048(4) Uani 0.448(16) 1 d . U P A 2
H15D H 0.7506 0.6683 0.1598 0.071 Uiso 0.448(16) 1 calc R U P A 2
H15E H 0.6996 0.6710 0.2431 0.071 Uiso 0.448(16) 1 calc R U P A 2
H15F H 0.6257 0.6231 0.1820 0.071 Uiso 0.448(16) 1 calc R U P A 2
C17A C 1.049(3) 0.4100(14) 0.378(2) 0.041(6) Uani 0.448(16) 1 d . U P A 2
H17D H 1.1101 0.4436 0.4016 0.062 Uiso 0.448(16) 1 calc R U P A 2
H17E H 1.0804 0.3961 0.3286 0.062 Uiso 0.448(16) 1 calc R U P A 2
H17F H 1.0389 0.3648 0.4079 0.062 Uiso 0.448(16) 1 calc R U P A 2
C18A C 0.8757(16) 0.4665(11) 0.4752(10) 0.035(4) Uani 0.448(16) 1 d . U P A 2
H18D H 0.9432 0.4965 0.4975 0.052 Uiso 0.448(16) 1 calc R U P A 2
H18E H 0.8729 0.4171 0.4990 0.052 Uiso 0.448(16) 1 calc R U P A 2
H18F H 0.7946 0.4919 0.4823 0.052 Uiso 0.448(16) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si1 1.828(6) . ?
C1 Y1 2.407(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Si1 1.855(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si1 1.870(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si1 1.891(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si2 1.834(6) . ?
C5 Y1 2.409(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 Si2 1.852(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si2 1.865(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si2 1.886(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si3 1.837(6) . ?
C9 Y1 2.440(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 Si3 1.868(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si3 1.873(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si3 1.870(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 P1 1.818(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 O1 1.432(8) . ?
C19 C20 1.474(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.531(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.510(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O1 1.447(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
O1 Y1 2.428(4) . ?
P1 C14 1.783(15) . ?
P1 C15 1.829(16) . ?
P1 C15A 1.89(2) . ?
P1 C14A 1.95(2) . ?
P1 Y1 3.0597(15) . ?
P2 C18 1.669(15) . ?
P2 C17A 1.70(3) . ?
P2 C13A 1.822(15) . ?
P2 C17 1.891(19) . ?
P2 C13 1.917(13) . ?
P2 C18A 1.956(17) . ?
P2 Y1 3.0861(17) . ?
C13 C14 1.53(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C13A C14A 1.52(3) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 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
Si1 C1 Y1 134.2(3) . . ?
Si1 C1 H1A 103.7 . . ?
Y1 C1 H1A 103.7 . . ?
Si1 C1 H1B 103.7 . . ?
Y1 C1 H1B 103.7 . . ?
H1A C1 H1B 105.3 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 Y1 126.4(3) . . ?
Si2 C5 H5A 105.7 . . ?
Y1 C5 H5A 105.7 . . ?
Si2 C5 H5B 105.7 . . ?
Y1 C5 H5B 105.7 . . ?
H5A C5 H5B 106.1 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 Y1 124.6(3) . . ?
Si3 C9 H9A 106.2 . . ?
Y1 C9 H9A 106.2 . . ?
Si3 C9 H9B 106.2 . . ?
Y1 C9 H9B 106.2 . . ?
H9A C9 H9B 106.4 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P1 C16 H16A 109.5 . . ?
P1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
P1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C19 C20 105.5(6) . . ?
O1 C19 H19A 110.6 . . ?
C20 C19 H19A 110.6 . . ?
O1 C19 H19B 110.6 . . ?
C20 C19 H19B 110.6 . . ?
H19A C19 H19B 108.8 . . ?
C19 C20 C21 103.2(7) . . ?
C19 C20 H20A 111.1 . . ?
C21 C20 H20A 111.1 . . ?
C19 C20 H20B 111.1 . . ?
C21 C20 H20B 111.1 . . ?
H20A C20 H20B 109.1 . . ?
C22 C21 C20 104.7(6) . . ?
C22 C21 H21A 110.8 . . ?
C20 C21 H21A 110.8 . . ?
C22 C21 H21B 110.8 . . ?
C20 C21 H21B 110.8 . . ?
H21A C21 H21B 108.9 . . ?
O1 C22 C21 106.5(6) . . ?
O1 C22 H22A 110.4 . . ?
C21 C22 H22A 110.4 . . ?
O1 C22 H22B 110.4 . . ?
C21 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
C19 O1 C22 106.0(5) . . ?
C19 O1 Y1 123.2(4) . . ?
C22 O1 Y1 129.4(4) . . ?
C1 Si1 C2 111.0(4) . . ?
C1 Si1 C3 113.4(3) . . ?
C2 Si1 C3 107.7(6) . . ?
C1 Si1 C4 112.6(4) . . ?
C2 Si1 C4 108.1(5) . . ?
C3 Si1 C4 103.6(5) . . ?
C5 Si2 C6 111.7(3) . . ?
C5 Si2 C7 110.8(3) . . ?
C6 Si2 C7 107.7(4) . . ?
C5 Si2 C8 114.3(3) . . ?
C6 Si2 C8 106.9(4) . . ?
C7 Si2 C8 105.0(4) . . ?
C9 Si3 C10 111.4(3) . . ?
C9 Si3 C12 111.0(3) . . ?
C10 Si3 C12 108.1(5) . . ?
C9 Si3 C11 114.6(3) . . ?
C10 Si3 C11 105.2(4) . . ?
C12 Si3 C11 106.1(3) . . ?
C14 P1 C16 106.6(6) . . ?
C14 P1 C15 86.1(9) . . ?
C16 P1 C15 107.3(8) . . ?
C16 P1 C15A 92.7(7) . . ?
C16 P1 C14A 94.9(8) . . ?
C15A P1 C14A 122.6(11) . . ?
C14 P1 Y1 115.0(5) . . ?
C16 P1 Y1 110.2(2) . . ?
C15 P1 Y1 128.1(7) . . ?
C15A P1 Y1 123.9(7) . . ?
C14A P1 Y1 106.1(7) . . ?
C17A P2 C13A 104.8(10) . . ?
C18 P2 C17 107.1(11) . . ?
C18 P2 C13 101.5(7) . . ?
C17 P2 C13 96.9(8) . . ?
C17A P2 C18A 96.9(13) . . ?
C13A P2 C18A 92.9(7) . . ?
C18 P2 Y1 126.7(6) . . ?
C17A P2 Y1 123.2(11) . . ?
C13A P2 Y1 112.7(5) . . ?
C17 P2 Y1 113.8(8) . . ?
C13 P2 Y1 105.6(4) . . ?
C18A P2 Y1 121.1(5) . . ?
C1 Y1 C5 107.2(2) . . ?
C1 Y1 O1 89.16(19) . . ?
C5 Y1 O1 92.74(18) . . ?
C1 Y1 C9 100.9(2) . . ?
C5 Y1 C9 105.1(2) . . ?
O1 Y1 C9 155.65(17) . . ?
C1 Y1 P1 167.42(16) . . ?
C5 Y1 P1 82.33(15) . . ?
O1 Y1 P1 82.06(11) . . ?
C9 Y1 P1 84.01(14) . . ?
C1 Y1 P2 102.79(15) . . ?
C5 Y1 P2 148.44(15) . . ?
O1 Y1 P2 77.94(10) . . ?
C9 Y1 P2 78.22(14) . . ?
P1 Y1 P2 66.65(5) . . ?
C14 C13 P2 112.0(9) . . ?
C14 C13 H13A 109.2 . . ?
P2 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
P2 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 P1 111.4(10) . . ?
C13 C14 H14A 109.3 . . ?
P1 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
P1 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
P1 C15 H15A 109.5 . . ?
P1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P2 C17 H17A 109.5 . . ?
P2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P2 C18 H18A 109.5 . . ?
P2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
P2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14A C13A P2 105.0(13) . . ?
C14A C13A H13C 110.7 . . ?
P2 C13A H13C 110.7 . . ?
C14A C13A H13D 110.7 . . ?
P2 C13A H13D 110.7 . . ?
H13C C13A H13D 108.8 . . ?
C13A C14A P1 110.1(14) . . ?
C13A C14A H14C 109.6 . . ?
P1 C14A H14C 109.6 . . ?
C13A C14A H14D 109.6 . . ?
P1 C14A H14D 109.6 . . ?
H14C C14A H14D 108.2 . . ?
P1 C15A H15D 109.5 . . ?
P1 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
P1 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
P2 C17A H17D 109.5 . . ?
P2 C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
P2 C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
P2 C18A H18D 109.5 . . ?
P2 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
P2 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?

_refine_diff_density_max         2.387
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.096


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_3c_mo_am79_0m
_database_code_depnum_ccdc_archive 'CCDC 2111017'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H53 N4 Si3 Y'
_chemical_formula_weight         594.90

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

_space_group_crystal_system      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                   10.4087(4)
_cell_length_b                   12.7237(5)
_cell_length_c                   13.8056(5)
_cell_angle_alpha                95.2340(10)
_cell_angle_beta                 104.0280(10)
_cell_angle_gamma                91.2030(10)
_cell_volume                     1764.69(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.326
_cell_measurement_theta_max      26.10

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.773
_shelx_estimated_absorpt_T_min   0.603
_shelx_estimated_absorpt_T_max   0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6043
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54657
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.528
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8772
_reflns_number_gt                7365
_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       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+0.4486P] 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         8772
_refine_ls_number_parameters     414
_refine_ls_number_restraints     447
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.048
_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
C1 C 0.53143(19) 0.68630(16) 0.37074(15) 0.0430(4) Uani 1 1 d . U . . .
H1A H 0.5272 0.6198 0.4020 0.052 Uiso 1 1 calc R U . . .
H1B H 0.5864 0.6739 0.3218 0.052 Uiso 1 1 calc R U . . .
C5 C 0.1846(2) 0.56669(18) 0.17686(17) 0.0524(5) Uani 1 1 d . U . . .
H5A H 0.1370 0.5333 0.2209 0.063 Uiso 1 1 calc R U . . .
H5B H 0.1160 0.5954 0.1242 0.063 Uiso 1 1 calc R U . . .
C9 C 0.2168(2) 0.89101(16) 0.28970(17) 0.0452(4) Uani 1 1 d . U . . .
H9A H 0.2447 0.9190 0.3613 0.054 Uiso 1 1 calc R U . A 1
H9B H 0.2623 0.9367 0.2529 0.054 Uiso 1 1 calc R U . A 1
C13 C 0.2536(3) 0.57502(18) 0.45300(19) 0.0578(6) Uani 1 1 d . U . . .
H13 H 0.2942 0.5274 0.4137 0.069 Uiso 1 1 calc R U . . .
C14 C 0.2228(3) 0.53971(18) 0.53504(19) 0.0601(6) Uani 1 1 d . U . . .
H14 H 0.2418 0.4698 0.5511 0.072 Uiso 1 1 calc R U . . .
C15 C 0.1626(2) 0.60714(16) 0.59639(15) 0.0432(4) Uani 1 1 d . U . . .
C16 C 0.14043(19) 0.70902(16) 0.56657(15) 0.0424(4) Uani 1 1 d . U . . .
H16 H 0.1015 0.7591 0.6049 0.051 Uiso 1 1 calc R U . . .
C17 C 0.1749(2) 0.73630(16) 0.48237(15) 0.0436(4) Uani 1 1 d . U . . .
H17 H 0.1579 0.8059 0.4644 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1447(3) 0.4653(2) 0.7002(2) 0.0751(8) Uani 1 1 d . U . . .
H18A H 0.0943 0.4184 0.6426 0.113 Uiso 1 1 calc R U . . .
H18B H 0.1113 0.4546 0.7593 0.113 Uiso 1 1 calc R U . . .
H18C H 0.2387 0.4491 0.7136 0.113 Uiso 1 1 calc R U . . .
C19 C 0.0684(3) 0.6443(2) 0.74039(18) 0.0596(6) Uani 1 1 d . U . . .
H19A H 0.1252 0.7084 0.7648 0.089 Uiso 1 1 calc R U . . .
H19B H 0.0565 0.6084 0.7976 0.089 Uiso 1 1 calc R U . . .
H19C H -0.0181 0.6635 0.7011 0.089 Uiso 1 1 calc R U . . .
C20 C 0.5158(2) 0.7919(2) 0.13136(17) 0.0566(6) Uani 1 1 d . U . . .
H20 H 0.5838 0.7815 0.1890 0.068 Uiso 1 1 calc R U . . .
C21 C 0.5532(2) 0.8270(2) 0.05109(17) 0.0543(5) Uani 1 1 d . U . . .
H21 H 0.6445 0.8398 0.0545 0.065 Uiso 1 1 calc R U . . .
C22 C 0.4576(2) 0.84420(17) -0.03605(16) 0.0475(5) Uani 1 1 d . U . . .
C23 C 0.3258(3) 0.8229(2) -0.03240(18) 0.0648(7) Uani 1 1 d . U . . .
H23 H 0.2552 0.8332 -0.0884 0.078 Uiso 1 1 calc R U . . .
C24 C 0.2990(2) 0.7874(2) 0.05124(19) 0.0651(7) Uani 1 1 d . U . . .
H24 H 0.2087 0.7732 0.0503 0.078 Uiso 1 1 calc R U . . .
C25 C 0.6242(3) 0.9042(3) -0.1186(2) 0.0752(8) Uani 1 1 d . U . . .
H25A H 0.6734 0.8393 -0.1151 0.113 Uiso 1 1 calc R U . . .
H25B H 0.6655 0.9548 -0.0610 0.113 Uiso 1 1 calc R U . . .
H25C H 0.6258 0.9350 -0.1809 0.113 Uiso 1 1 calc R U . . .
C26 C 0.3869(4) 0.8934(4) -0.2060(2) 0.0995(12) Uani 1 1 d . U . . .
H26A H 0.4264 0.9247 -0.2549 0.149 Uiso 1 1 calc R U . . .
H26B H 0.3205 0.9401 -0.1884 0.149 Uiso 1 1 calc R U . . .
H26C H 0.3444 0.8245 -0.2351 0.149 Uiso 1 1 calc R U . . .
N1 N 0.23089(17) 0.67212(13) 0.42315(13) 0.0443(4) Uani 1 1 d . U . . .
N2 N 0.1296(2) 0.57480(15) 0.67805(15) 0.0540(5) Uani 1 1 d . U . . .
N3 N 0.39032(18) 0.77100(16) 0.13462(13) 0.0491(4) Uani 1 1 d . U . . .
N4 N 0.4891(2) 0.88014(17) -0.11678(15) 0.0606(5) Uani 1 1 d . U . . .
Si1 Si 0.61962(6) 0.78678(5) 0.46914(5) 0.04805(14) Uani 1 1 d . U . . .
Si2 Si 0.25621(7) 0.45909(6) 0.11313(5) 0.05736(17) Uani 1 1 d . U . . .
Y1 Y 0.30944(2) 0.71770(2) 0.27733(2) 0.03622(7) Uani 1 1 d . U . . .
C2 C 0.7921(10) 0.7549(11) 0.5300(8) 0.096(3) Uani 0.621(6) 1 d . U P B 1
H2A H 0.8446 0.7490 0.4798 0.144 Uiso 0.621(6) 1 calc R U P B 1
H2B H 0.7911 0.6877 0.5594 0.144 Uiso 0.621(6) 1 calc R U P B 1
H2C H 0.8315 0.8112 0.5828 0.144 Uiso 0.621(6) 1 calc R U P B 1
C3 C 0.6281(7) 0.9141(8) 0.4094(9) 0.076(2) Uani 0.621(6) 1 d . U P B 1
H3A H 0.6770 0.9036 0.3572 0.114 Uiso 0.621(6) 1 calc R U P B 1
H3B H 0.6736 0.9699 0.4607 0.114 Uiso 0.621(6) 1 calc R U P B 1
H3C H 0.5381 0.9349 0.3795 0.114 Uiso 0.621(6) 1 calc R U P B 1
C4 C 0.5303(15) 0.8082(9) 0.5684(11) 0.078(3) Uani 0.621(6) 1 d . U P B 1
H4A H 0.4451 0.8390 0.5412 0.117 Uiso 0.621(6) 1 calc R U P B 1
H4B H 0.5833 0.8565 0.6236 0.117 Uiso 0.621(6) 1 calc R U P B 1
H4C H 0.5148 0.7405 0.5933 0.117 Uiso 0.621(6) 1 calc R U P B 1
C6 C 0.4012(13) 0.4080(12) 0.2015(10) 0.099(4) Uani 0.621(6) 1 d . U P B 1
H6A H 0.4423 0.3541 0.1650 0.149 Uiso 0.621(6) 1 calc R U P B 1
H6B H 0.3714 0.3768 0.2550 0.149 Uiso 0.621(6) 1 calc R U P B 1
H6C H 0.4660 0.4663 0.2307 0.149 Uiso 0.621(6) 1 calc R U P B 1
C7 C 0.3214(13) 0.5077(11) 0.0068(9) 0.130(4) Uani 0.621(6) 1 d . U P B 1
H7A H 0.2513 0.5435 -0.0373 0.195 Uiso 0.621(6) 1 calc R U P B 1
H7B H 0.3487 0.4473 -0.0317 0.195 Uiso 0.621(6) 1 calc R U P B 1
H7C H 0.3976 0.5571 0.0348 0.195 Uiso 0.621(6) 1 calc R U P B 1
C8 C 0.1417(14) 0.3464(10) 0.0578(10) 0.095(4) Uani 0.621(6) 1 d . U P B 1
H8A H 0.1825 0.2988 0.0152 0.142 Uiso 0.621(6) 1 calc R U P B 1
H8B H 0.0595 0.3716 0.0173 0.142 Uiso 0.621(6) 1 calc R U P B 1
H8C H 0.1217 0.3083 0.1114 0.142 Uiso 0.621(6) 1 calc R U P B 1
C3A C 0.6799(13) 0.9028(12) 0.4208(12) 0.071(3) Uani 0.379(6) 1 d . U P B 2
H3D H 0.7439 0.8813 0.3819 0.106 Uiso 0.379(6) 1 calc R U P B 2
H3E H 0.7229 0.9544 0.4771 0.106 Uiso 0.379(6) 1 calc R U P B 2
H3F H 0.6051 0.9348 0.3776 0.106 Uiso 0.379(6) 1 calc R U P B 2
C8A C 0.146(2) 0.3269(17) 0.0850(17) 0.081(5) Uani 0.379(6) 1 d . U P B 2
H8D H 0.0535 0.3423 0.0550 0.122 Uiso 0.379(6) 1 calc R U P B 2
H8E H 0.1505 0.2950 0.1478 0.122 Uiso 0.379(6) 1 calc R U P B 2
H8F H 0.1779 0.2777 0.0384 0.122 Uiso 0.379(6) 1 calc R U P B 2
Si3A Si 0.0553(8) 0.9273(6) 0.2450(7) 0.090(2) Uani 0.379(6) 1 d . U P B 2
C10A C -0.0667(15) 0.8169(11) 0.2262(13) 0.108(3) Uani 0.379(6) 1 d . U P B 2
H10D H -0.0743 0.7783 0.1602 0.161 Uiso 0.379(6) 1 calc R U P B 2
H10E H -0.1529 0.8441 0.2299 0.161 Uiso 0.379(6) 1 calc R U P B 2
H10F H -0.0380 0.7693 0.2785 0.161 Uiso 0.379(6) 1 calc R U P B 2
C11A C -0.0108(9) 0.9851(8) 0.3730(10) 0.095(2) Uani 0.379(6) 1 d . U P B 2
H11D H -0.1049 1.0003 0.3524 0.143 Uiso 0.379(6) 1 calc R U P B 2
H11E H 0.0407 1.0498 0.4046 0.143 Uiso 0.379(6) 1 calc R U P B 2
H11F H 0.0012 0.9317 0.4209 0.143 Uiso 0.379(6) 1 calc R U P B 2
C12A C 0.0215(11) 1.0431(10) 0.1885(11) 0.125(3) Uani 0.379(6) 1 d . U P B 2
H12D H -0.0004 1.0973 0.2364 0.187 Uiso 0.379(6) 1 calc R U P B 2
H12E H -0.0537 1.0300 0.1298 0.187 Uiso 0.379(6) 1 calc R U P B 2
H12F H 0.0995 1.0675 0.1674 0.187 Uiso 0.379(6) 1 calc R U P B 2
Si3 Si 0.0351(4) 0.9138(2) 0.2470(3) 0.0500(5) Uani 0.621(6) 1 d D U P B 1
C10 C -0.0713(7) 0.7893(4) 0.2426(5) 0.0642(13) Uani 0.621(6) 1 d D U P B 1
H10A H -0.1638 0.8015 0.2104 0.096 Uiso 0.621(6) 1 calc R U P B 1
H10B H -0.0649 0.7712 0.3111 0.096 Uiso 0.621(6) 1 calc R U P B 1
H10C H -0.0400 0.7310 0.2042 0.096 Uiso 0.621(6) 1 calc R U P B 1
C11 C -0.0261(6) 1.0208(5) 0.3190(6) 0.0938(17) Uani 0.621(6) 1 d D U P B 1
H11A H 0.0109 1.0887 0.3075 0.141 Uiso 0.621(6) 1 calc R U P B 1
H11B H 0.0011 1.0111 0.3906 0.141 Uiso 0.621(6) 1 calc R U P B 1
H11C H -0.1230 1.0200 0.2975 0.141 Uiso 0.621(6) 1 calc R U P B 1
C12 C -0.0008(5) 0.9454(5) 0.1113(4) 0.0985(18) Uani 0.621(6) 1 d D U P B 1
H12A H 0.0594 1.0036 0.1055 0.148 Uiso 0.621(6) 1 calc R U P B 1
H12B H -0.0927 0.9662 0.0899 0.148 Uiso 0.621(6) 1 calc R U P B 1
H12C H 0.0126 0.8829 0.0685 0.148 Uiso 0.621(6) 1 calc R U P B 1
C2A C 0.7675(18) 0.740(2) 0.5661(14) 0.096(3) Uani 0.379(6) 1 d . U P B 2
H2D H 0.8386 0.7212 0.5333 0.144 Uiso 0.379(6) 1 calc R U P B 2
H2E H 0.7394 0.6786 0.5946 0.144 Uiso 0.379(6) 1 calc R U P B 2
H2F H 0.8000 0.7974 0.6197 0.144 Uiso 0.379(6) 1 calc R U P B 2
C4A C 0.514(2) 0.8391(14) 0.5566(16) 0.063(3) Uani 0.379(6) 1 d . U P B 2
H4D H 0.4360 0.8719 0.5178 0.095 Uiso 0.379(6) 1 calc R U P B 2
H4E H 0.5661 0.8918 0.6080 0.095 Uiso 0.379(6) 1 calc R U P B 2
H4F H 0.4848 0.7806 0.5889 0.095 Uiso 0.379(6) 1 calc R U P B 2
C6A C 0.422(2) 0.429(2) 0.1831(16) 0.080(5) Uani 0.379(6) 1 d . U P B 2
H6D H 0.4497 0.3641 0.1516 0.120 Uiso 0.379(6) 1 calc R U P B 2
H6E H 0.4207 0.4194 0.2525 0.120 Uiso 0.379(6) 1 calc R U P B 2
H6F H 0.4847 0.4875 0.1827 0.120 Uiso 0.379(6) 1 calc R U P B 2
C7A C 0.2591(14) 0.4924(15) -0.0134(10) 0.076(3) Uani 0.379(6) 1 d . U P B 2
H7D H 0.2945 0.4338 -0.0486 0.115 Uiso 0.379(6) 1 calc R U P B 2
H7E H 0.3156 0.5563 -0.0080 0.115 Uiso 0.379(6) 1 calc R U P B 2
H7F H 0.1689 0.5048 -0.0508 0.115 Uiso 0.379(6) 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
C1 Si1 1.831(2) . ?
C1 Y1 2.4186(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C5 Si2 1.829(2) . ?
C5 Y1 2.416(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C9 Si3A 1.733(8) . ?
C9 Si3 1.877(4) . ?
C9 Y1 2.434(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C13 N1 1.345(3) . ?
C13 C14 1.360(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.412(3) . ?
C14 H14 0.9500 . ?
C15 N2 1.351(3) . ?
C15 C16 1.402(3) . ?
C16 C17 1.368(3) . ?
C16 H16 0.9500 . ?
C17 N1 1.343(3) . ?
C17 H17 0.9500 . ?
C18 N2 1.457(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N2 1.442(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N3 1.339(3) . ?
C20 C21 1.368(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(3) . ?
C21 H21 0.9500 . ?
C22 N4 1.350(3) . ?
C22 C23 1.407(3) . ?
C23 C24 1.364(3) . ?
C23 H23 0.9500 . ?
C24 N3 1.339(3) . ?
C24 H24 0.9500 . ?
C25 N4 1.440(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N4 1.445(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N1 Y1 2.4593(16) . ?
N3 Y1 2.4647(17) . ?
Si1 C3A 1.834(15) . ?
Si1 C4 1.837(12) . ?
Si1 C2 1.859(10) . ?
Si1 C3 1.894(9) . ?
Si1 C4A 1.909(16) . ?
Si1 C2A 1.922(17) . ?
Si2 C8 1.830(12) . ?
Si2 C6A 1.83(2) . ?
Si2 C7A 1.841(12) . ?
Si2 C6 1.866(13) . ?
Si2 C7 1.904(11) . ?
Si2 C8A 1.972(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3A H3D 0.9800 . ?
C3A H3E 0.9800 . ?
C3A H3F 0.9800 . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
Si3A C12A 1.732(13) . ?
Si3A C10A 1.830(13) . ?
Si3A C11A 2.123(15) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
Si3 C11 1.829(6) . ?
Si3 C10 1.901(5) . ?
Si3 C12 1.902(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C2A H2D 0.9800 . ?
C2A H2E 0.9800 . ?
C2A H2F 0.9800 . ?
C4A H4D 0.9800 . ?
C4A H4E 0.9800 . ?
C4A H4F 0.9800 . ?
C6A H6D 0.9800 . ?
C6A H6E 0.9800 . ?
C6A H6F 0.9800 . ?
C7A H7D 0.9800 . ?
C7A H7E 0.9800 . ?
C7A H7F 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
Si1 C1 Y1 119.18(9) . . ?
Si1 C1 H1A 107.5 . . ?
Y1 C1 H1A 107.5 . . ?
Si1 C1 H1B 107.5 . . ?
Y1 C1 H1B 107.5 . . ?
H1A C1 H1B 107.0 . . ?
Si2 C5 Y1 124.80(11) . . ?
Si2 C5 H5A 106.1 . . ?
Y1 C5 H5A 106.1 . . ?
Si2 C5 H5B 106.1 . . ?
Y1 C5 H5B 106.1 . . ?
H5A C5 H5B 106.3 . . ?
Si3A C9 Y1 129.2(3) . . ?
Si3 C9 Y1 123.32(14) . . ?
Si3 C9 H9A 106.5 . . ?
Y1 C9 H9A 106.5 . . ?
Si3 C9 H9B 106.5 . . ?
Y1 C9 H9B 106.5 . . ?
H9A C9 H9B 106.5 . . ?
N1 C13 C14 125.1(2) . . ?
N1 C13 H13 117.5 . . ?
C14 C13 H13 117.5 . . ?
C13 C14 C15 119.9(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N2 C15 C16 122.97(19) . . ?
N2 C15 C14 121.74(19) . . ?
C16 C15 C14 115.29(18) . . ?
C17 C16 C15 120.00(18) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
N1 C17 C16 124.95(19) . . ?
N1 C17 H17 117.5 . . ?
C16 C17 H17 117.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 124.8(2) . . ?
N3 C20 H20 117.6 . . ?
C21 C20 H20 117.6 . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
N4 C22 C21 122.7(2) . . ?
N4 C22 C23 122.5(2) . . ?
C21 C22 C23 114.81(19) . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
N3 C24 C23 125.0(2) . . ?
N3 C24 H24 117.5 . . ?
C23 C24 H24 117.5 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 N1 C13 114.72(17) . . ?
C17 N1 Y1 127.17(13) . . ?
C13 N1 Y1 117.94(13) . . ?
C15 N2 C19 121.34(19) . . ?
C15 N2 C18 120.27(19) . . ?
C19 N2 C18 118.18(19) . . ?
C24 N3 C20 114.77(19) . . ?
C24 N3 Y1 117.21(14) . . ?
C20 N3 Y1 127.90(14) . . ?
C22 N4 C25 121.9(2) . . ?
C22 N4 C26 120.5(2) . . ?
C25 N4 C26 117.6(2) . . ?
C1 Si1 C3A 113.7(5) . . ?
C1 Si1 C4 110.6(5) . . ?
C1 Si1 C2 114.4(4) . . ?
C4 Si1 C2 107.5(5) . . ?
C1 Si1 C3 107.6(4) . . ?
C4 Si1 C3 109.1(5) . . ?
C2 Si1 C3 107.6(5) . . ?
C1 Si1 C4A 113.0(7) . . ?
C3A Si1 C4A 106.1(7) . . ?
C1 Si1 C2A 116.3(8) . . ?
C3A Si1 C2A 106.7(8) . . ?
C4A Si1 C2A 99.7(8) . . ?
C5 Si2 C8 114.9(5) . . ?
C5 Si2 C6A 112.8(8) . . ?
C5 Si2 C7A 109.3(6) . . ?
C6A Si2 C7A 110.6(8) . . ?
C5 Si2 C6 110.5(5) . . ?
C8 Si2 C6 107.4(7) . . ?
C5 Si2 C7 110.8(4) . . ?
C8 Si2 C7 106.4(6) . . ?
C6 Si2 C7 106.3(6) . . ?
C5 Si2 C8A 113.2(8) . . ?
C6A Si2 C8A 107.8(11) . . ?
C7A Si2 C8A 102.7(8) . . ?
C5 Y1 C1 116.22(7) . . ?
C5 Y1 C9 122.53(7) . . ?
C1 Y1 C9 121.22(7) . . ?
C5 Y1 N1 90.25(7) . . ?
C1 Y1 N1 87.79(7) . . ?
C9 Y1 N1 90.12(6) . . ?
C5 Y1 N3 92.00(7) . . ?
C1 Y1 N3 91.96(7) . . ?
C9 Y1 N3 87.96(7) . . ?
N1 Y1 N3 177.59(6) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C3A H3D 109.5 . . ?
Si1 C3A H3E 109.5 . . ?
H3D C3A H3E 109.5 . . ?
Si1 C3A H3F 109.5 . . ?
H3D C3A H3F 109.5 . . ?
H3E C3A H3F 109.5 . . ?
Si2 C8A H8D 109.5 . . ?
Si2 C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
Si2 C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
C12A Si3A C9 121.2(6) . . ?
C12A Si3A C10A 122.8(7) . . ?
C9 Si3A C10A 113.1(6) . . ?
C12A Si3A C11A 93.0(7) . . ?
C9 Si3A C11A 106.1(5) . . ?
C10A Si3A C11A 88.1(7) . . ?
Si3A C10A H10D 109.5 . . ?
Si3A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
Si3A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
Si3A C11A H11D 109.5 . . ?
Si3A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
Si3A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
Si3A C12A H12D 109.5 . . ?
Si3A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
Si3A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11 Si3 C9 115.6(3) . . ?
C11 Si3 C10 108.3(3) . . ?
C9 Si3 C10 112.2(3) . . ?
C11 Si3 C12 107.8(3) . . ?
C9 Si3 C12 108.0(3) . . ?
C10 Si3 C12 104.3(3) . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C2A H2D 109.5 . . ?
Si1 C2A H2E 109.5 . . ?
H2D C2A H2E 109.5 . . ?
Si1 C2A H2F 109.5 . . ?
H2D C2A H2F 109.5 . . ?
H2E C2A H2F 109.5 . . ?
Si1 C4A H4D 109.5 . . ?
Si1 C4A H4E 109.5 . . ?
H4D C4A H4E 109.5 . . ?
Si1 C4A H4F 109.5 . . ?
H4D C4A H4F 109.5 . . ?
H4E C4A H4F 109.5 . . ?
Si2 C6A H6D 109.5 . . ?
Si2 C6A H6E 109.5 . . ?
H6D C6A H6E 109.5 . . ?
Si2 C6A H6F 109.5 . . ?
H6D C6A H6F 109.5 . . ?
H6E C6A H6F 109.5 . . ?
Si2 C7A H7D 109.5 . . ?
Si2 C7A H7E 109.5 . . ?
H7D C7A H7E 109.5 . . ?
Si2 C7A H7F 109.5 . . ?
H7D C7A H7F 109.5 . . ?
H7E C7A H7F 109.5 . . ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.051


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
