# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_1

_database_code_depnum_ccdc_archive 'CCDC 990873'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H49 N6 Si3 Y'
_chemical_formula_weight         726.98

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

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

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

_cell_length_a                   13.609(7)
_cell_length_b                   17.854(3)
_cell_length_c                   16.652(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.76(2)
_cell_angle_gamma                90
_cell_volume                     3831(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    2263
_cell_measurement_theta_min      2.282
_cell_measurement_theta_max      19.687

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.648
_shelx_estimated_absorpt_T_min   0.573
_shelx_estimated_absorpt_T_max   0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.191
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26465
_diffrn_reflns_av_unetI/netI     0.1643
_diffrn_reflns_av_R_equivalents  0.1502
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.038
_diffrn_reflns_theta_max         26.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7822
_reflns_number_gt                4058
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WINGX v2013.3 (Farrugia, 2013)'
_computing_publication_material  'WINGX v2013.3 (Farrugia, 2013)'


_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)+(0.0475P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7822
_refine_ls_number_parameters     424
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_restrained_S_all      0.863
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.57530(3) 0.11628(2) 0.22199(3) 0.02383(14) Uani 1 1 d . . . . .
Si1 Si 0.48708(11) 0.30388(8) 0.24564(9) 0.0399(4) Uani 1 1 d D . . . .
HI1 H 0.3843(18) 0.2722(18) 0.244(2) 0.026(10) Uiso 1 1 d D . . . .
Si2 Si 0.66486(10) 0.25353(7) 0.18190(9) 0.0328(3) Uani 1 1 d . . . . .
Si3 Si 0.81848(10) 0.12382(9) 0.18635(10) 0.0443(4) Uani 1 1 d D . . . .
HI3 H 0.825(3) 0.0457(12) 0.222(2) 0.044(12) Uiso 1 1 d D . . . .
N1 N 0.5286(2) -0.01025(18) 0.1519(2) 0.0219(8) Uani 1 1 d . . . . .
N2 N 0.4564(2) -0.05503(18) 0.1702(2) 0.0212(8) Uani 1 1 d . . . . .
N3 N 0.3848(2) 0.10123(18) 0.1444(2) 0.0228(8) Uani 1 1 d . . . . .
N4 N 0.3328(2) 0.03961(18) 0.1599(2) 0.0213(8) Uani 1 1 d . . . . .
N5 N 0.5561(3) 0.24167(18) 0.2107(2) 0.0284(9) Uani 1 1 d . . . . .
N6 N 0.7042(3) 0.16216(19) 0.1802(2) 0.0287(9) Uani 1 1 d . . . . .
C1 C 0.4434(3) -0.1209(2) 0.1261(3) 0.0255(10) Uani 1 1 d . . . . .
C2 C 0.5111(3) -0.1191(2) 0.0815(3) 0.0300(11) Uani 1 1 d . . . . .
H2 H 0.5214 -0.1572 0.0451 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5626(3) -0.0509(2) 0.0991(3) 0.0262(11) Uani 1 1 d . . . . .
C4 C 0.3683(3) -0.1803(2) 0.1282(3) 0.0353(12) Uani 1 1 d . . . . .
H4A H 0.3691 -0.2196 0.0874 0.053 Uiso 1 1 calc R U . . .
H4B H 0.2985 -0.1587 0.1134 0.053 Uiso 1 1 calc R U . . .
H4C H 0.3875 -0.2018 0.1853 0.053 Uiso 1 1 calc R U . . .
C5 C 0.6437(3) -0.0212(2) 0.0659(3) 0.0349(12) Uani 1 1 d . . . . .
H5A H 0.6471 0.0334 0.0720 0.052 Uiso 1 1 calc R U . . .
H5B H 0.6265 -0.0344 0.0058 0.052 Uiso 1 1 calc R U . . .
H5C H 0.7110 -0.0430 0.0979 0.052 Uiso 1 1 calc R U . . .
C6 C 0.2296(3) 0.0444(2) 0.1179(3) 0.0253(10) Uani 1 1 d . . . . .
C7 C 0.2152(3) 0.1100(2) 0.0731(3) 0.0296(11) Uani 1 1 d . . . . .
H7 H 0.1509 0.1290 0.0371 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3115(3) 0.1435(2) 0.0899(3) 0.0237(10) Uani 1 1 d . . . . .
C9 C 0.1531(3) -0.0122(3) 0.1253(3) 0.0399(13) Uani 1 1 d . . . . .
H9A H 0.1703 -0.0610 0.1064 0.060 Uiso 1 1 calc R U . . .
H9B H 0.0834 0.0027 0.0898 0.060 Uiso 1 1 calc R U . . .
H9C H 0.1552 -0.0158 0.1845 0.060 Uiso 1 1 calc R U . . .
C10 C 0.3349(3) 0.2137(2) 0.0511(3) 0.0340(12) Uani 1 1 d . . . . .
H10A H 0.4086 0.2262 0.0767 0.051 Uiso 1 1 calc R U . . .
H10B H 0.2925 0.2547 0.0612 0.051 Uiso 1 1 calc R U . . .
H10C H 0.3192 0.2065 -0.0101 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3857(3) -0.0236(2) 0.2107(3) 0.0214(10) Uani 1 1 d . . . . .
H11 H 0.3305 -0.0625 0.2027 0.026 Uiso 1 1 calc R U . . .
C12 C 0.4303(3) -0.0116(2) 0.3104(3) 0.0226(10) Uani 1 1 d . . . . .
C13 C 0.5317(3) 0.0324(2) 0.3375(3) 0.0244(10) Uani 1 1 d . . . . .
C14 C 0.6271(3) 0.0061(2) 0.3330(3) 0.0287(11) Uani 1 1 d . . . . .
H14 H 0.6391 -0.0414 0.3122 0.034 Uiso 1 1 calc R U . . .
C15 C 0.7014(3) 0.0621(3) 0.3646(3) 0.0341(12) Uani 1 1 d . . . . .
H15 H 0.7725 0.0594 0.3686 0.041 Uiso 1 1 calc R U . . .
C16 C 0.6529(3) 0.1229(3) 0.3894(3) 0.0329(11) Uani 1 1 d . . . . .
H16 H 0.6853 0.1685 0.4130 0.040 Uiso 1 1 calc R U . . .
C17 C 0.5489(3) 0.1047(2) 0.3735(3) 0.0281(11) Uani 1 1 d . . . . .
H17 H 0.4982 0.1356 0.3849 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3480(3) 0.0288(2) 0.3404(3) 0.0226(10) Uani 1 1 d . . . . .
C19 C 0.3099(3) 0.0996(2) 0.3088(3) 0.0278(11) Uani 1 1 d . . . . .
H19 H 0.3350 0.1232 0.2682 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2365(3) 0.1352(3) 0.3360(3) 0.0357(12) Uani 1 1 d . . . . .
H20 H 0.2122 0.1833 0.3141 0.043 Uiso 1 1 calc R U . . .
C21 C 0.1977(3) 0.1025(3) 0.3945(3) 0.0385(13) Uani 1 1 d . . . . .
H21 H 0.1449 0.1265 0.4111 0.046 Uiso 1 1 calc R U . . .
C22 C 0.2373(3) 0.0346(3) 0.4282(3) 0.0359(12) Uani 1 1 d . . . . .
H22 H 0.2128 0.0121 0.4699 0.043 Uiso 1 1 calc R U . . .
C23 C 0.3115(3) -0.0017(2) 0.4030(3) 0.0274(11) Uani 1 1 d . . . . .
H23 H 0.3385 -0.0481 0.4284 0.033 Uiso 1 1 calc R U . . .
C24 C 0.4459(3) -0.0920(2) 0.3490(3) 0.0237(10) Uani 1 1 d . . . . .
C25 C 0.5344(3) -0.1120(2) 0.4133(3) 0.0273(11) Uani 1 1 d . . . . .
H25 H 0.5892 -0.0767 0.4328 0.033 Uiso 1 1 calc R U . . .
C26 C 0.5455(4) -0.1824(2) 0.4505(3) 0.0353(12) Uani 1 1 d . . . . .
H26 H 0.6073 -0.1946 0.4949 0.042 Uiso 1 1 calc R U . . .
C27 C 0.4675(4) -0.2345(3) 0.4235(3) 0.0345(12) Uani 1 1 d . . . . .
H27 H 0.4758 -0.2833 0.4474 0.041 Uiso 1 1 calc R U . . .
C28 C 0.3775(4) -0.2148(2) 0.3612(3) 0.0316(12) Uani 1 1 d . . . . .
H28 H 0.3224 -0.2500 0.3427 0.038 Uiso 1 1 calc R U . . .
C29 C 0.3658(3) -0.1443(2) 0.3249(3) 0.0284(11) Uani 1 1 d . . . . .
H29 H 0.3022 -0.1313 0.2829 0.034 Uiso 1 1 calc R U . . .
C30 C 0.5470(4) 0.3309(3) 0.3591(3) 0.0606(16) Uani 1 1 d . . . . .
H30A H 0.5649 0.2857 0.3941 0.091 Uiso 1 1 calc R U . . .
H30B H 0.4976 0.3610 0.3772 0.091 Uiso 1 1 calc R U . . .
H30C H 0.6099 0.3604 0.3657 0.091 Uiso 1 1 calc R U . . .
C31 C 0.4589(5) 0.3929(3) 0.1844(4) 0.0668(18) Uani 1 1 d . . . . .
H31A H 0.5243 0.4179 0.1880 0.100 Uiso 1 1 calc R U . . .
H31B H 0.4173 0.4256 0.2080 0.100 Uiso 1 1 calc R U . . .
H31C H 0.4203 0.3820 0.1249 0.100 Uiso 1 1 calc R U . . .
C32 C 0.7619(4) 0.3148(3) 0.2581(3) 0.0561(16) Uani 1 1 d . . . . .
H32A H 0.7322 0.3648 0.2581 0.084 Uiso 1 1 calc R U . . .
H32B H 0.8243 0.3185 0.2411 0.084 Uiso 1 1 calc R U . . .
H32C H 0.7801 0.2933 0.3152 0.084 Uiso 1 1 calc R U . . .
C33 C 0.6379(4) 0.3007(3) 0.0765(3) 0.0491(14) Uani 1 1 d . . . . .
H33A H 0.5822 0.2740 0.0338 0.074 Uiso 1 1 calc R U . . .
H33B H 0.7008 0.3002 0.0599 0.074 Uiso 1 1 calc R U . . .
H33C H 0.6166 0.3526 0.0806 0.074 Uiso 1 1 calc R U . . .
C34 C 0.9339(4) 0.1714(4) 0.2601(4) 0.091(2) Uani 1 1 d . . . . .
H34A H 0.9383 0.2225 0.2402 0.137 Uiso 1 1 calc R U . . .
H34B H 0.9967 0.1436 0.2620 0.137 Uiso 1 1 calc R U . . .
H34C H 0.9274 0.1730 0.3170 0.137 Uiso 1 1 calc R U . . .
C35 C 0.8405(4) 0.1164(3) 0.0814(3) 0.0583(16) Uani 1 1 d . . . . .
H35A H 0.7812 0.0913 0.0408 0.087 Uiso 1 1 calc R U . . .
H35B H 0.9037 0.0873 0.0879 0.087 Uiso 1 1 calc R U . . .
H35C H 0.8483 0.1667 0.0606 0.087 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N6 2.240(3) . ?
Y1 N5 2.255(3) . ?
Y1 N3 2.512(4) . ?
Y1 N1 2.528(3) . ?
Y1 C15 2.627(4) . ?
Y1 C14 2.636(4) . ?
Y1 C16 2.647(4) . ?
Y1 C13 2.652(4) . ?
Y1 C17 2.669(4) . ?
Y1 Si2 2.9084(14) . ?
Si1 N5 1.676(4) . ?
Si1 C30 1.865(5) . ?
Si1 C31 1.860(5) . ?
Si2 N5 1.709(3) . ?
Si2 N6 1.720(4) . ?
Si2 C32 1.864(5) . ?
Si2 C33 1.874(5) . ?
Si3 N6 1.673(4) . ?
Si3 C34 1.859(5) . ?
Si3 C35 1.870(5) . ?
N1 C3 1.333(5) . ?
N1 N2 1.375(4) . ?
N2 C1 1.369(5) . ?
N2 C11 1.453(5) . ?
N3 C8 1.344(5) . ?
N3 N4 1.377(4) . ?
N4 C6 1.355(5) . ?
N4 C11 1.455(5) . ?
C1 C2 1.358(5) . ?
C1 C4 1.480(5) . ?
C2 C3 1.388(6) . ?
C3 C5 1.482(5) . ?
C6 C7 1.368(6) . ?
C6 C9 1.485(5) . ?
C7 C8 1.386(5) . ?
C8 C10 1.491(5) . ?
C11 C12 1.587(6) . ?
C12 C13 1.525(5) . ?
C12 C18 1.545(5) . ?
C12 C24 1.559(6) . ?
C13 C14 1.405(5) . ?
C13 C17 1.410(5) . ?
C14 C15 1.399(6) . ?
C15 C16 1.399(6) . ?
C16 C17 1.392(6) . ?
C18 C23 1.400(5) . ?
C18 C19 1.402(5) . ?
C19 C20 1.378(5) . ?
C20 C21 1.377(6) . ?
C21 C22 1.372(6) . ?
C22 C23 1.374(5) . ?
C24 C25 1.377(6) . ?
C24 C29 1.393(6) . ?
C25 C26 1.388(6) . ?
C26 C27 1.374(6) . ?
C27 C28 1.373(6) . ?
C28 C29 1.383(6) . ?

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
N6 Y1 N5 72.06(12) . . ?
N6 Y1 N3 131.38(12) . . ?
N5 Y1 N3 89.47(11) . . ?
N6 Y1 N1 106.81(11) . . ?
N5 Y1 N1 147.51(12) . . ?
N3 Y1 N1 66.56(10) . . ?
N6 Y1 C15 93.82(13) . . ?
N5 Y1 C15 117.75(14) . . ?
N3 Y1 C15 133.78(12) . . ?
N1 Y1 C15 94.73(13) . . ?
N6 Y1 C14 115.57(13) . . ?
N5 Y1 C14 142.88(13) . . ?
N3 Y1 C14 106.26(12) . . ?
N1 Y1 C14 68.14(13) . . ?
C15 Y1 C14 30.83(12) . . ?
N6 Y1 C16 102.95(13) . . ?
N5 Y1 C16 92.31(13) . . ?
N3 Y1 C16 122.87(12) . . ?
N1 Y1 C16 118.78(13) . . ?
C15 Y1 C16 30.76(13) . . ?
C14 Y1 C16 50.81(14) . . ?
N6 Y1 C13 144.33(13) . . ?
N5 Y1 C13 125.08(12) . . ?
N3 Y1 C13 82.99(12) . . ?
N1 Y1 C13 75.42(12) . . ?
C15 Y1 C13 50.92(13) . . ?
C14 Y1 C13 30.82(12) . . ?
C16 Y1 C13 50.77(13) . . ?
N6 Y1 C17 132.79(13) . . ?
N5 Y1 C17 96.27(12) . . ?
N3 Y1 C17 92.72(12) . . ?
N1 Y1 C17 106.05(11) . . ?
C15 Y1 C17 50.50(14) . . ?
C14 Y1 C17 50.63(13) . . ?
C16 Y1 C17 30.36(12) . . ?
C13 Y1 C17 30.74(12) . . ?
N6 Y1 Si2 36.16(9) . . ?
N5 Y1 Si2 35.91(9) . . ?
N3 Y1 Si2 114.30(8) . . ?
N1 Y1 Si2 135.13(8) . . ?
C15 Y1 Si2 108.52(10) . . ?
C14 Y1 Si2 138.81(10) . . ?
C16 Y1 Si2 98.61(10) . . ?
C13 Y1 Si2 148.27(10) . . ?
C17 Y1 Si2 118.45(9) . . ?
N5 Si1 C30 114.4(2) . . ?
N5 Si1 C31 114.5(2) . . ?
C30 Si1 C31 106.3(3) . . ?
N5 Si2 N6 100.89(17) . . ?
N5 Si2 C32 111.7(2) . . ?
N6 Si2 C32 114.3(2) . . ?
N5 Si2 C33 113.1(2) . . ?
N6 Si2 C33 112.3(2) . . ?
C32 Si2 C33 104.9(2) . . ?
N5 Si2 Y1 50.70(12) . . ?
N6 Si2 Y1 50.22(11) . . ?
C32 Si2 Y1 126.57(18) . . ?
C33 Si2 Y1 128.57(17) . . ?
N6 Si3 C34 115.2(2) . . ?
N6 Si3 C35 113.4(2) . . ?
C34 Si3 C35 107.1(3) . . ?
C3 N1 N2 104.7(3) . . ?
C3 N1 Y1 134.6(3) . . ?
N2 N1 Y1 120.6(2) . . ?
C1 N2 N1 111.1(3) . . ?
C1 N2 C11 126.2(3) . . ?
N1 N2 C11 120.4(3) . . ?
C8 N3 N4 105.2(3) . . ?
C8 N3 Y1 134.9(3) . . ?
N4 N3 Y1 119.8(2) . . ?
C6 N4 N3 111.2(3) . . ?
C6 N4 C11 125.9(3) . . ?
N3 N4 C11 122.7(3) . . ?
Si1 N5 Si2 130.4(2) . . ?
Si1 N5 Y1 133.77(18) . . ?
Si2 N5 Y1 93.39(15) . . ?
Si3 N6 Si2 132.5(2) . . ?
Si3 N6 Y1 129.6(2) . . ?
Si2 N6 Y1 93.62(14) . . ?
C2 C1 N2 106.2(4) . . ?
C2 C1 C4 128.8(4) . . ?
N2 C1 C4 125.0(4) . . ?
C1 C2 C3 106.9(4) . . ?
N1 C3 C2 111.0(4) . . ?
N1 C3 C5 120.6(4) . . ?
C2 C3 C5 128.3(4) . . ?
N4 C6 C7 106.2(4) . . ?
N4 C6 C9 123.5(4) . . ?
C7 C6 C9 130.3(4) . . ?
C6 C7 C8 107.4(4) . . ?
N3 C8 C7 110.0(4) . . ?
N3 C8 C10 123.3(4) . . ?
C7 C8 C10 126.6(4) . . ?
N2 C11 N4 107.9(3) . . ?
N2 C11 C12 116.8(3) . . ?
N4 C11 C12 117.0(3) . . ?
C13 C12 C18 110.2(3) . . ?
C13 C12 C24 111.2(3) . . ?
C18 C12 C24 108.3(3) . . ?
C13 C12 C11 112.6(3) . . ?
C18 C12 C11 109.2(3) . . ?
C24 C12 C11 105.2(3) . . ?
C14 C13 C17 107.3(4) . . ?
C14 C13 C12 125.2(4) . . ?
C17 C13 C12 127.4(4) . . ?
C14 C13 Y1 74.0(2) . . ?
C17 C13 Y1 75.3(2) . . ?
C12 C13 Y1 117.9(3) . . ?
C15 C14 C13 108.1(4) . . ?
C15 C14 Y1 74.2(2) . . ?
C13 C14 Y1 75.2(2) . . ?
C14 C15 C16 108.2(4) . . ?
C14 C15 Y1 74.9(3) . . ?
C16 C15 Y1 75.4(3) . . ?
C17 C16 C15 108.1(4) . . ?
C17 C16 Y1 75.7(2) . . ?
C15 C16 Y1 73.8(3) . . ?
C16 C17 C13 108.3(4) . . ?
C16 C17 Y1 74.0(2) . . ?
C13 C17 Y1 74.0(2) . . ?
C23 C18 C19 117.0(4) . . ?
C23 C18 C12 121.8(4) . . ?
C19 C18 C12 121.2(4) . . ?
C20 C19 C18 120.8(4) . . ?
C21 C20 C19 121.3(4) . . ?
C22 C21 C20 118.3(4) . . ?
C21 C22 C23 121.4(4) . . ?
C22 C23 C18 121.0(4) . . ?
C25 C24 C29 117.2(4) . . ?
C25 C24 C12 121.9(4) . . ?
C29 C24 C12 120.5(4) . . ?
C24 C25 C26 121.6(4) . . ?
C27 C26 C25 120.4(4) . . ?
C26 C27 C28 118.8(4) . . ?
C27 C28 C29 120.8(4) . . ?
C24 C29 C28 121.0(4) . . ?

_refine_diff_density_max         0.521
_refine_diff_density_min         -1.738
_refine_diff_density_rms         0.101
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_database_code_depnum_ccdc_archive 'CCDC 990874'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H49 N6 Si3 Y, 0.5(C7 H8)'
_chemical_formula_sum            'C30.50 H53 N6 Si3 Y'
_chemical_formula_weight         676.97

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

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

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

_cell_length_a                   24.434(2)
_cell_length_b                   9.9080(7)
_cell_length_c                   31.4640(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.003(4)
_cell_angle_gamma                90
_cell_volume                     7357.5(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    2294
_cell_measurement_theta_min      2.444
_cell_measurement_theta_max      17.280

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             2872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.711
_shelx_estimated_absorpt_T_min   0.655
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35070
_diffrn_reflns_av_unetI/netI     0.0000
_diffrn_reflns_av_R_equivalents  0.1315
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.229
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             6293
_reflns_number_gt                3615
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WINGX v2013.3 (Farrugia, 2013)'
_computing_publication_material  'WINGX v2013.3 (Farrugia, 2013)'


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 The option squeeze in Platon (Spek, A. L. Acta Crystallogr.1990, A46, C-34) 
 was used to eliminate the contribution of the electron density in the 
 solvent region from the intensity data. The total electron density taken 
 into account was 58 electrons per void, equivalent to one toluene molecule 
 per void (or 0.5 per formula unit). The derived quantities (Mr, F(000), and 
 Dx in the Crystal data are corrected with the contribution from this 
 disordered solvent.
;


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.166 0.250 217 58 ' '
2 0.000 0.334 0.250 217 58 ' '
3 0.500 0.165 0.750 217 57 ' '
4 0.000 -0.335 0.750 217 57 ' '
5 0.150 0.042 0.167 7 1 ' '
6 0.850 0.042 0.333 7 1 ' '
7 0.650 0.458 0.667 7 1 ' '
8 0.350 0.458 0.833 7 1 ' '
9 0.650 0.542 0.167 7 1 ' '
10 0.350 0.542 0.333 7 1 ' '
11 0.150 0.958 0.667 7 1 ' '
12 0.850 0.958 0.833 7 1 ' '
_platon_squeeze_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)+(0.0800P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6293
_refine_ls_number_parameters     355
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.1747
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.75662(3) 0.01173(6) 0.10924(2) 0.0348(2) Uani 1 1 d . . . . .
Si1 Si 0.64109(8) 0.0064(2) 0.11645(6) 0.0477(5) Uani 1 1 d . . . . .
Si2 Si 0.63772(9) -0.1565(2) 0.03367(7) 0.0566(6) Uani 1 1 d D . . . .
HI2 H 0.676(2) -0.207(7) 0.007(2) 0.09(2) Uiso 1 1 d D . . . .
Si3 Si 0.70607(9) 0.0886(2) 0.20727(7) 0.0588(6) Uani 1 1 d D . . . .
HI3 H 0.700(2) -0.027(4) 0.2354(15) 0.046(17) Uiso 1 1 d D . . . .
N1 N 0.8126(2) 0.2289(5) 0.12619(17) 0.0384(13) Uani 1 1 d . . . . .
N2 N 0.8660(2) 0.2384(5) 0.12160(17) 0.0412(14) Uani 1 1 d . . . . .
N3 N 0.7998(2) 0.0795(5) 0.04683(16) 0.0355(13) Uani 1 1 d . . . . .
N4 N 0.8586(2) 0.1088(5) 0.05695(17) 0.0404(13) Uani 1 1 d . . . . .
N5 N 0.6681(2) -0.0501(5) 0.07488(16) 0.0389(13) Uani 1 1 d . . . . .
N6 N 0.7010(2) 0.0640(5) 0.15313(17) 0.0397(13) Uani 1 1 d . . . . .
C1 C 0.8015(3) 0.3527(7) 0.1401(2) 0.0440(17) Uani 1 1 d . . . . .
C2 C 0.8475(3) 0.4374(7) 0.1440(2) 0.0480(18) Uani 1 1 d . . . . .
H2 H 0.8503 0.5288 0.1535 0.058 Uiso 1 1 calc R U . . .
C3 C 0.8874(3) 0.3658(7) 0.1319(2) 0.0470(18) Uani 1 1 d . . . . .
C4 C 0.7461(3) 0.3868(7) 0.1488(2) 0.054(2) Uani 1 1 d . . . . .
H4A H 0.7323 0.4726 0.1345 0.080 Uiso 1 1 calc R U . . .
H4B H 0.7509 0.3950 0.1806 0.080 Uiso 1 1 calc R U . . .
H4C H 0.7186 0.3154 0.1371 0.080 Uiso 1 1 calc R U . . .
C5 C 0.9466(3) 0.4050(8) 0.1298(3) 0.065(2) Uani 1 1 d . . . . .
H5A H 0.9537 0.3694 0.1027 0.098 Uiso 1 1 calc R U . . .
H5B H 0.9744 0.3673 0.1553 0.098 Uiso 1 1 calc R U . . .
H5C H 0.9499 0.5035 0.1301 0.098 Uiso 1 1 calc R U . . .
C6 C 0.8740(3) 0.1366(7) 0.0196(3) 0.054(2) Uani 1 1 d . . . . .
C7 C 0.8267(3) 0.1206(7) -0.0148(2) 0.057(2) Uani 1 1 d . . . . .
H7 H 0.8248 0.1305 -0.0451 0.069 Uiso 1 1 calc R U . . .
C8 C 0.7810(3) 0.0866(7) 0.0034(2) 0.0452(17) Uani 1 1 d . . . . .
C9 C 0.9311(3) 0.1762(9) 0.0182(3) 0.076(3) Uani 1 1 d . . . . .
H9A H 0.9386 0.2688 0.0291 0.114 Uiso 1 1 calc R U . . .
H9B H 0.9342 0.1715 -0.0122 0.114 Uiso 1 1 calc R U . . .
H9C H 0.9588 0.1150 0.0366 0.114 Uiso 1 1 calc R U . . .
C10 C 0.7217(3) 0.0594(8) -0.0192(2) 0.061(2) Uani 1 1 d . . . . .
H10A H 0.6984 0.0662 0.0019 0.092 Uiso 1 1 calc R U . . .
H10B H 0.7184 -0.0318 -0.0317 0.092 Uiso 1 1 calc R U . . .
H10C H 0.7085 0.1253 -0.0428 0.092 Uiso 1 1 calc R U . . .
C11 C 0.8914(3) 0.1315(6) 0.1014(2) 0.0398(16) Uani 1 1 d . . . . .
H11 H 0.9283 0.1690 0.0987 0.048 Uiso 1 1 calc R U . . .
C12 C 0.9075(3) 0.0060(7) 0.1329(2) 0.0522(18) Uani 1 1 d . . . . .
H12 H 0.9164 0.0464 0.1631 0.063 Uiso 1 1 calc R U . . .
C13 C 0.8588(3) -0.0889(7) 0.1323(2) 0.0413(17) Uani 1 1 d . . . . .
C14 C 0.8380(3) -0.1077(7) 0.1686(2) 0.0469(18) Uani 1 1 d . . . . .
H14 H 0.8511 -0.0646 0.1963 0.056 Uiso 1 1 calc R U . . .
C15 C 0.7936(3) -0.2028(8) 0.1571(3) 0.060(2) Uani 1 1 d . . . . .
H15 H 0.7717 -0.2338 0.1761 0.072 Uiso 1 1 calc R U . . .
C16 C 0.7869(3) -0.2441(7) 0.1139(3) 0.055(2) Uani 1 1 d . . . . .
H16 H 0.7595 -0.3061 0.0980 0.067 Uiso 1 1 calc R U . . .
C17 C 0.8287(3) -0.1761(7) 0.0982(2) 0.0474(18) Uani 1 1 d . . . . .
H17 H 0.8354 -0.1867 0.0700 0.057 Uiso 1 1 calc R U . . .
C18 C 0.9631(3) -0.0652(7) 0.1313(2) 0.055(2) Uani 1 1 d . . . . .
C19 C 0.9786(3) -0.1653(8) 0.1685(3) 0.081(3) Uani 1 1 d . . . . .
H19A H 1.0156 -0.2055 0.1694 0.121 Uiso 1 1 calc R U . . .
H19B H 0.9498 -0.2364 0.1640 0.121 Uiso 1 1 calc R U . . .
H19C H 0.9806 -0.1190 0.1964 0.121 Uiso 1 1 calc R U . . .
C20 C 0.9584(4) -0.1385(9) 0.0878(3) 0.085(3) Uani 1 1 d . . . . .
H20A H 0.9482 -0.0739 0.0635 0.127 Uiso 1 1 calc R U . . .
H20B H 0.9292 -0.2084 0.0839 0.127 Uiso 1 1 calc R U . . .
H20C H 0.9949 -0.1804 0.0882 0.127 Uiso 1 1 calc R U . . .
C21 C 1.0126(3) 0.0344(9) 0.1375(3) 0.085(3) Uani 1 1 d . . . . .
H21A H 1.0148 0.0893 0.1637 0.128 Uiso 1 1 calc R U . . .
H21B H 1.0066 0.0932 0.1116 0.128 Uiso 1 1 calc R U . . .
H21C H 1.0481 -0.0158 0.1410 0.128 Uiso 1 1 calc R U . . .
C22 C 0.6053(4) -0.1260(9) 0.1414(3) 0.084(3) Uani 1 1 d . . . . .
H22A H 0.6306 -0.2039 0.1495 0.127 Uiso 1 1 calc R U . . .
H22B H 0.5704 -0.1541 0.1201 0.127 Uiso 1 1 calc R U . . .
H22C H 0.5962 -0.0898 0.1677 0.127 Uiso 1 1 calc R U . . .
C23 C 0.5883(3) 0.1449(9) 0.0983(3) 0.087(3) Uani 1 1 d . . . . .
H23A H 0.5755 0.1775 0.1235 0.130 Uiso 1 1 calc R U . . .
H23B H 0.5557 0.1105 0.0757 0.130 Uiso 1 1 calc R U . . .
H23C H 0.6059 0.2192 0.0861 0.130 Uiso 1 1 calc R U . . .
C24 C 0.6071(4) -0.3150(9) 0.0502(3) 0.105(4) Uani 1 1 d . . . . .
H24A H 0.6314 -0.3476 0.0782 0.157 Uiso 1 1 calc R U . . .
H24B H 0.6048 -0.3840 0.0275 0.157 Uiso 1 1 calc R U . . .
H24C H 0.5691 -0.2966 0.0537 0.157 Uiso 1 1 calc R U . . .
C26 C 0.7791(3) 0.1352(8) 0.2388(3) 0.075(3) Uani 1 1 d . . . . .
H26A H 0.8064 0.0739 0.2310 0.112 Uiso 1 1 calc R U . . .
H26B H 0.7820 0.1282 0.2704 0.112 Uiso 1 1 calc R U . . .
H26C H 0.7872 0.2281 0.2317 0.112 Uiso 1 1 calc R U . . .
C25 C 0.5815(5) -0.0722(11) -0.0103(4) 0.135(5) Uani 1 1 d . . . . .
H25A H 0.5652 0.0031 0.0025 0.202 Uiso 1 1 calc R U . . .
H25B H 0.5517 -0.1376 -0.0230 0.202 Uiso 1 1 calc R U . . .
H25C H 0.5982 -0.0381 -0.0333 0.202 Uiso 1 1 calc R U . . .
C27 C 0.6552(3) 0.2228(10) 0.2167(3) 0.091(3) Uani 1 1 d . . . . .
H27A H 0.6712 0.3124 0.2143 0.137 Uiso 1 1 calc R U . . .
H27B H 0.6492 0.2117 0.2461 0.137 Uiso 1 1 calc R U . . .
H27C H 0.6189 0.2137 0.1945 0.137 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N6 2.234(5) . ?
Y1 N5 2.238(5) . ?
Y1 N1 2.532(5) . ?
Y1 N3 2.548(5) . ?
Y1 C13 2.610(6) . ?
Y1 C15 2.626(7) . ?
Y1 C14 2.630(6) . ?
Y1 C16 2.634(7) . ?
Y1 C17 2.645(6) . ?
Y1 Si1 2.8905(19) . ?
Si1 N5 1.705(5) . ?
Si1 N6 1.711(5) . ?
Si1 C22 1.859(8) . ?
Si1 C23 1.870(8) . ?
Si2 N5 1.687(5) . ?
Si2 C24 1.871(9) . ?
Si2 C25 1.874(9) . ?
Si3 N6 1.693(5) . ?
Si3 C26 1.861(8) . ?
Si3 C27 1.895(8) . ?
N1 N2 1.352(7) . ?
N1 C1 1.353(8) . ?
N2 C3 1.372(8) . ?
N2 C11 1.454(8) . ?
N3 C8 1.326(8) . ?
N3 N4 1.420(7) . ?
N4 C6 1.351(8) . ?
N4 C11 1.439(8) . ?
C1 C2 1.384(9) . ?
C1 C4 1.487(9) . ?
C2 C3 1.338(9) . ?
C3 C5 1.516(9) . ?
C6 C7 1.373(10) . ?
C6 C9 1.461(10) . ?
C7 C8 1.420(10) . ?
C8 C10 1.464(9) . ?
C11 C12 1.575(9) . ?
C12 C13 1.513(9) . ?
C12 C18 1.544(10) . ?
C13 C14 1.379(9) . ?
C13 C17 1.424(9) . ?
C14 C15 1.411(10) . ?
C15 C16 1.388(10) . ?
C16 C17 1.415(10) . ?
C18 C19 1.508(10) . ?
C18 C20 1.525(11) . ?
C18 C21 1.533(11) . ?

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
N6 Y1 N5 72.30(18) . . ?
N6 Y1 N1 93.15(18) . . ?
N5 Y1 N1 137.43(17) . . ?
N6 Y1 N3 148.69(17) . . ?
N5 Y1 N3 103.93(18) . . ?
N1 Y1 N3 68.23(17) . . ?
N6 Y1 C13 127.43(19) . . ?
N5 Y1 C13 139.9(2) . . ?
N1 Y1 C13 80.78(19) . . ?
N3 Y1 C13 75.97(18) . . ?
N6 Y1 C15 90.4(2) . . ?
N5 Y1 C15 101.6(2) . . ?
N1 Y1 C15 118.7(2) . . ?
N3 Y1 C15 120.4(2) . . ?
C13 Y1 C15 50.9(2) . . ?
N6 Y1 C14 97.7(2) . . ?
N5 Y1 C14 132.7(2) . . ?
N1 Y1 C14 87.98(19) . . ?
N3 Y1 C14 106.2(2) . . ?
C13 Y1 C14 30.5(2) . . ?
C15 Y1 C14 31.1(2) . . ?
N6 Y1 C16 113.3(2) . . ?
N5 Y1 C16 89.2(2) . . ?
N1 Y1 C16 132.6(2) . . ?
N3 Y1 C16 97.5(2) . . ?
C13 Y1 C16 51.9(2) . . ?
C15 Y1 C16 30.6(2) . . ?
C14 Y1 C16 51.5(2) . . ?
N6 Y1 C17 140.9(2) . . ?
N5 Y1 C17 109.7(2) . . ?
N1 Y1 C17 106.5(2) . . ?
N3 Y1 C17 70.3(2) . . ?
C13 Y1 C17 31.4(2) . . ?
C15 Y1 C17 50.5(2) . . ?
C14 Y1 C17 50.9(2) . . ?
C16 Y1 C17 31.1(2) . . ?
N6 Y1 Si1 36.22(13) . . ?
N5 Y1 Si1 36.08(13) . . ?
N1 Y1 Si1 119.00(13) . . ?
N3 Y1 Si1 132.29(12) . . ?
C13 Y1 Si1 148.70(15) . . ?
C15 Y1 Si1 97.94(17) . . ?
C14 Y1 Si1 120.67(17) . . ?
C16 Y1 Si1 104.11(18) . . ?
C17 Y1 Si1 133.94(17) . . ?
N5 Si1 N6 101.1(3) . . ?
N5 Si1 C22 114.2(3) . . ?
N6 Si1 C22 111.4(3) . . ?
N5 Si1 C23 112.3(3) . . ?
N6 Si1 C23 111.4(3) . . ?
C22 Si1 C23 106.5(4) . . ?
N5 Si1 Y1 50.62(17) . . ?
N6 Si1 Y1 50.51(18) . . ?
C22 Si1 Y1 128.4(3) . . ?
C23 Si1 Y1 125.0(3) . . ?
N5 Si2 C24 116.0(4) . . ?
N5 Si2 C25 112.4(4) . . ?
C24 Si2 C25 108.1(5) . . ?
N6 Si3 C26 112.5(3) . . ?
N6 Si3 C27 112.2(3) . . ?
C26 Si3 C27 108.6(4) . . ?
N2 N1 C1 104.6(5) . . ?
N2 N1 Y1 121.4(4) . . ?
C1 N1 Y1 134.0(5) . . ?
N1 N2 C3 111.0(5) . . ?
N1 N2 C11 121.9(5) . . ?
C3 N2 C11 126.5(6) . . ?
C8 N3 N4 106.3(5) . . ?
C8 N3 Y1 134.9(5) . . ?
N4 N3 Y1 118.6(3) . . ?
C6 N4 N3 109.9(5) . . ?
C6 N4 C11 127.2(6) . . ?
N3 N4 C11 121.7(5) . . ?
Si2 N5 Si1 127.8(3) . . ?
Si2 N5 Y1 136.1(3) . . ?
Si1 N5 Y1 93.3(2) . . ?
Si3 N6 Si1 123.6(3) . . ?
Si3 N6 Y1 139.2(3) . . ?
Si1 N6 Y1 93.3(2) . . ?
N1 C1 C2 110.6(6) . . ?
N1 C1 C4 122.4(6) . . ?
C2 C1 C4 127.0(6) . . ?
C3 C2 C1 106.7(6) . . ?
C2 C3 N2 107.1(6) . . ?
C2 C3 C5 130.5(7) . . ?
N2 C3 C5 122.3(7) . . ?
N4 C6 C7 107.1(6) . . ?
N4 C6 C9 124.4(7) . . ?
C7 C6 C9 128.5(7) . . ?
C6 C7 C8 107.5(7) . . ?
N3 C8 C7 109.2(6) . . ?
N3 C8 C10 121.7(6) . . ?
C7 C8 C10 129.2(6) . . ?
N4 C11 N2 110.2(5) . . ?
N4 C11 C12 118.3(5) . . ?
N2 C11 C12 111.5(5) . . ?
C13 C12 C18 114.3(6) . . ?
C13 C12 C11 114.4(5) . . ?
C18 C12 C11 114.7(6) . . ?
C14 C13 C17 108.1(6) . . ?
C14 C13 C12 122.1(7) . . ?
C17 C13 C12 129.7(6) . . ?
C14 C13 Y1 75.5(4) . . ?
C17 C13 Y1 75.6(4) . . ?
C12 C13 Y1 117.4(4) . . ?
C13 C14 C15 107.6(7) . . ?
C13 C14 Y1 74.0(4) . . ?
C15 C14 Y1 74.3(4) . . ?
C16 C15 C14 109.6(7) . . ?
C16 C15 Y1 75.0(4) . . ?
C14 C15 Y1 74.6(4) . . ?
C15 C16 C17 106.7(7) . . ?
C15 C16 Y1 74.4(4) . . ?
C17 C16 Y1 74.9(4) . . ?
C16 C17 C13 107.8(7) . . ?
C16 C17 Y1 74.0(4) . . ?
C13 C17 Y1 72.9(4) . . ?
C19 C18 C20 109.2(7) . . ?
C19 C18 C21 107.0(7) . . ?
C20 C18 C21 107.1(7) . . ?
C19 C18 C12 108.7(7) . . ?
C20 C18 C12 112.7(6) . . ?
C21 C18 C12 111.9(6) . . ?

_refine_diff_density_max         0.671
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.087
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5

_database_code_depnum_ccdc_archive 'CCDC 990875'

# start Validation Reply Form
_vrf_PLAT973_5                   
;
PROBLEM:
Large Calcd. Positive Residual Density on    Nd1       2.08 eA-3 
RESPONSE:
Multi-scan absorption correction was used for the investigation resulting 
in rather high rest electron densities at Nd atom. 
Nevertheless, distances well below 1 Ang show that there is no reasonable 
interpretation of these electron densities as additional atoms.
This could be due to twinning; it is not a wrong atom type.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H65 N6 Nd Si4'
_chemical_formula_weight         934.62

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'
Nd Nd -0.1943 3.0179 '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                   17.107(7)
_cell_length_b                   17.353(3)
_cell_length_c                   16.089(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.231(13)
_cell_angle_gamma                90
_cell_volume                     4727(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    2876
_cell_measurement_theta_min      2.207
_cell_measurement_theta_max      19.500

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             1948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.236
_shelx_estimated_absorpt_T_min   0.566
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0262
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28922
_diffrn_reflns_av_unetI/netI     0.2044
_diffrn_reflns_av_R_equivalents  0.2220
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.406
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             8104
_reflns_number_gt                3724
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WINGX v2013.3 (Farrugia, 2013)'
_computing_publication_material  'WINGX v2013.3 (Farrugia, 2013)'


_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)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8104
_refine_ls_number_parameters     524
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1398
_refine_ls_wR_factor_gt          0.1109
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_restrained_S_all      0.843
_refine_ls_shift/su_max          0.005
_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
Nd1 Nd 0.23905(2) -0.01066(3) 0.32841(2) 0.04712(16) Uani 1 1 d . . . . .
N1 N 0.1846(4) 0.1122(4) 0.3935(4) 0.0557(18) Uani 1 1 d . . . . .
N2 N 0.2253(4) 0.1791(4) 0.4091(4) 0.0450(16) Uani 1 1 d . . . . .
N3 N 0.3342(3) 0.0563(4) 0.4630(3) 0.0428(15) Uani 1 1 d . . . . .
N4 N 0.3532(3) 0.1324(3) 0.4607(4) 0.0430(15) Uani 1 1 d . . . . .
N5 N 0.1210(3) -0.0153(4) 0.2284(4) 0.0560(18) Uani 1 1 d . . . . .
N6 N 0.2334(4) -0.1297(4) 0.4003(4) 0.0577(18) Uani 1 1 d . . . . .
Si1 Si 0.05086(14) 0.04970(18) 0.18774(16) 0.0741(8) Uani 1 1 d D . . . .
Si2 Si 0.13349(15) -0.09888(18) 0.17828(16) 0.0756(8) Uani 1 1 d D . . . .
Si3 Si 0.16759(15) -0.12192(15) 0.46708(17) 0.0673(7) Uani 1 1 d D . . . .
Si4 Si 0.28429(16) -0.20866(16) 0.37800(18) 0.0719(8) Uani 1 1 d D . . . .
C1 C 0.1802(5) 0.2384(5) 0.4322(5) 0.056(2) Uani 1 1 d . . . . .
C2 C 0.1064(5) 0.2055(6) 0.4313(5) 0.063(2) Uani 1 1 d . . . . .
H2 H 0.0604 0.2310 0.4442 0.075 Uiso 1 1 calc R U . . .
C3 C 0.1109(5) 0.1311(7) 0.4092(5) 0.063(3) Uani 1 1 d . . . . .
C4 C 0.2106(5) 0.3164(5) 0.4531(6) 0.086(3) Uani 1 1 d . . . . .
H4A H 0.2520 0.3140 0.5018 0.128 Uiso 1 1 calc R U . . .
H4B H 0.1674 0.3493 0.4662 0.128 Uiso 1 1 calc R U . . .
H4C H 0.2325 0.3380 0.4050 0.128 Uiso 1 1 calc R U . . .
C5 C 0.0465(4) 0.0707(5) 0.4027(5) 0.070(3) Uani 1 1 d . . . . .
H5A H 0.0569 0.0310 0.3624 0.105 Uiso 1 1 calc R U . . .
H5B H -0.0047 0.0950 0.3835 0.105 Uiso 1 1 calc R U . . .
H5C H 0.0455 0.0471 0.4578 0.105 Uiso 1 1 calc R U . . .
C6 C 0.4106(4) 0.1506(5) 0.5245(5) 0.048(2) Uani 1 1 d . . . . .
C7 C 0.4314(4) 0.0850(5) 0.5654(5) 0.052(2) Uani 1 1 d . . . . .
H7 H 0.4712 0.0794 0.6127 0.062 Uiso 1 1 calc R U . . .
C8 C 0.3835(4) 0.0256(4) 0.5257(4) 0.0387(18) Uani 1 1 d . . . . .
C9 C 0.4399(5) 0.2296(5) 0.5449(5) 0.067(3) Uani 1 1 d . . . . .
H9A H 0.4754 0.2290 0.5985 0.100 Uiso 1 1 calc R U . . .
H9B H 0.3951 0.2638 0.5495 0.100 Uiso 1 1 calc R U . . .
H9C H 0.4686 0.2483 0.5004 0.100 Uiso 1 1 calc R U . . .
C10 C 0.3869(4) -0.0570(5) 0.5450(5) 0.057(2) Uani 1 1 d . . . . .
H10A H 0.3554 -0.0855 0.4993 0.086 Uiso 1 1 calc R U . . .
H10B H 0.3657 -0.0662 0.5976 0.086 Uiso 1 1 calc R U . . .
H10C H 0.4419 -0.0746 0.5509 0.086 Uiso 1 1 calc R U . . .
C11 C 0.3078(4) 0.1868(4) 0.4010(4) 0.0423(19) Uani 1 1 d . . . . .
H11 H 0.3232 0.2393 0.4231 0.051 Uiso 1 1 calc R U . . .
C12 C 0.3338(4) 0.1838(4) 0.3097(4) 0.0415(19) Uani 1 1 d . . . . .
C13 C 0.3359(4) 0.1024(5) 0.2755(4) 0.0441(19) Uani 1 1 d . . . . .
C14 C 0.3888(4) 0.0448(5) 0.3077(5) 0.049(2) Uani 1 1 d . . . . .
H14 H 0.4265 0.0486 0.3570 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3767(4) -0.0187(5) 0.2555(5) 0.052(2) Uani 1 1 d . . . . .
H15 H 0.4036 -0.0666 0.2633 0.063 Uiso 1 1 calc R U . . .
C16 C 0.3186(4) 0.0001(5) 0.1901(5) 0.054(2) Uani 1 1 d . . . . .
H16 H 0.2988 -0.0331 0.1451 0.065 Uiso 1 1 calc R U . . .
C17 C 0.2937(4) 0.0748(5) 0.2003(4) 0.047(2) Uani 1 1 d . . . . .
H17 H 0.2553 0.1023 0.1632 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4155(4) 0.2231(5) 0.3175(4) 0.046(2) Uani 1 1 d . . . . .
C19 C 0.4266(5) 0.2971(5) 0.3508(4) 0.054(2) Uani 1 1 d . . . . .
H19 H 0.3839 0.3229 0.3707 0.065 Uiso 1 1 calc R U . . .
C20 C 0.4993(5) 0.3337(5) 0.3553(5) 0.059(2) Uani 1 1 d . . . . .
H20 H 0.5056 0.3841 0.3784 0.071 Uiso 1 1 calc R U . . .
C21 C 0.5614(5) 0.2986(6) 0.3272(5) 0.063(3) Uani 1 1 d . . . . .
H21 H 0.6110 0.3240 0.3306 0.075 Uiso 1 1 calc R U . . .
C22 C 0.5514(5) 0.2259(5) 0.2939(6) 0.065(2) Uani 1 1 d . . . . .
H22 H 0.5945 0.2007 0.2742 0.078 Uiso 1 1 calc R U . . .
C23 C 0.4793(4) 0.1888(5) 0.2886(5) 0.050(2) Uani 1 1 d . . . . .
H23 H 0.4736 0.1387 0.2646 0.060 Uiso 1 1 calc R U . . .
C24 C 0.2741(5) 0.2354(5) 0.2484(4) 0.050(2) Uani 1 1 d . . . . .
C25 C 0.1930(4) 0.2233(5) 0.2392(4) 0.053(2) Uani 1 1 d . . . . .
H25 H 0.1724 0.1833 0.2700 0.064 Uiso 1 1 calc R U . . .
C26 C 0.1413(5) 0.2695(6) 0.1849(5) 0.061(2) Uani 1 1 d . . . . .
H26 H 0.0858 0.2620 0.1804 0.073 Uiso 1 1 calc R U . . .
C27 C 0.1712(5) 0.3251(5) 0.1390(5) 0.058(2) Uani 1 1 d . . . . .
H27 H 0.1364 0.3577 0.1036 0.070 Uiso 1 1 calc R U . . .
C28 C 0.2508(6) 0.3343(5) 0.1434(5) 0.063(2) Uani 1 1 d . . . . .
H28 H 0.2714 0.3718 0.1093 0.076 Uiso 1 1 calc R U . . .
C29 C 0.3023(5) 0.2887(4) 0.1981(4) 0.050(2) Uani 1 1 d . . . . .
H29 H 0.3577 0.2950 0.2002 0.060 Uiso 1 1 calc R U . . .
C31 C 0.0631(5) 0.0900(6) 0.0840(5) 0.090(3) Uani 1 1 d . . . . .
H31A H 0.1153 0.1140 0.0872 0.135 Uiso 1 1 calc R U . . .
H31B H 0.0221 0.1287 0.0676 0.135 Uiso 1 1 calc R U . . .
H31C H 0.0584 0.0486 0.0422 0.135 Uiso 1 1 calc R U . . .
C32 C -0.0513(5) 0.0091(6) 0.1799(7) 0.103(4) Uani 1 1 d . . . . .
H32A H -0.0627 -0.0216 0.1285 0.155 Uiso 1 1 calc R U . . .
H32B H -0.0895 0.0513 0.1783 0.155 Uiso 1 1 calc R U . . .
H32C H -0.0551 -0.0237 0.2287 0.155 Uiso 1 1 calc R U . . .
C33 C 0.1457(6) -0.0940(9) 0.0640(5) 0.130(5) Uani 1 1 d . . . . .
H33A H 0.0936 -0.0957 0.0295 0.194 Uiso 1 1 calc R U . . .
H33B H 0.1773 -0.1380 0.0499 0.194 Uiso 1 1 calc R U . . .
H33C H 0.1724 -0.0459 0.0531 0.194 Uiso 1 1 calc R U . . .
C34 C 0.0576(6) -0.1753(7) 0.1878(7) 0.123(4) Uani 1 1 d . . . . .
H34A H 0.0454 -0.1763 0.2455 0.185 Uiso 1 1 calc R U . . .
H34B H 0.0783 -0.2256 0.1738 0.185 Uiso 1 1 calc R U . . .
H34C H 0.0094 -0.1639 0.1490 0.185 Uiso 1 1 calc R U . . .
C35 C 0.0724(6) -0.1669(7) 0.4337(7) 0.121(4) Uani 1 1 d . . . . .
H35A H 0.0485 -0.1445 0.3801 0.181 Uiso 1 1 calc R U . . .
H35B H 0.0377 -0.1580 0.4762 0.181 Uiso 1 1 calc R U . . .
H35C H 0.0796 -0.2224 0.4268 0.181 Uiso 1 1 calc R U . . .
C36 C 0.1944(6) -0.1476(8) 0.5745(6) 0.127(5) Uani 1 1 d . . . . .
H36A H 0.2010 -0.2036 0.5792 0.190 Uiso 1 1 calc R U . . .
H36B H 0.1528 -0.1312 0.6066 0.190 Uiso 1 1 calc R U . . .
H36C H 0.2441 -0.1222 0.5969 0.190 Uiso 1 1 calc R U . . .
C37 C 0.2218(7) -0.2843(6) 0.3189(6) 0.118(4) Uani 1 1 d . . . . .
H37A H 0.1784 -0.2980 0.3497 0.177 Uiso 1 1 calc R U . . .
H37B H 0.2540 -0.3300 0.3126 0.177 Uiso 1 1 calc R U . . .
H37C H 0.2002 -0.2645 0.2633 0.177 Uiso 1 1 calc R U . . .
C38 C 0.3382(5) -0.2577(6) 0.4707(6) 0.098(4) Uani 1 1 d . . . . .
H38A H 0.3729 -0.2207 0.5040 0.147 Uiso 1 1 calc R U . . .
H38B H 0.3701 -0.2997 0.4523 0.147 Uiso 1 1 calc R U . . .
H38C H 0.3004 -0.2788 0.5050 0.147 Uiso 1 1 calc R U . . .
C41 C 0.5801(6) 0.0408(5) 0.1234(7) 0.071(3) Uani 1 1 d . . . . .
C42 C 0.6386(7) 0.0311(6) 0.0713(7) 0.084(3) Uani 1 1 d . . . . .
H42 H 0.6280 0.0427 0.0131 0.101 Uiso 1 1 calc R U . . .
C43 C 0.7111(8) 0.0048(7) 0.1063(9) 0.104(4) Uani 1 1 d . . . . .
H43 H 0.7526 0.0028 0.0729 0.125 Uiso 1 1 calc R U . . .
C44 C 0.7256(6) -0.0186(6) 0.1883(8) 0.097(3) Uani 1 1 d . . . . .
H44 H 0.7746 -0.0420 0.2095 0.116 Uiso 1 1 calc R U . . .
C45 C 0.6695(7) -0.0083(5) 0.2392(7) 0.086(3) Uani 1 1 d . . . . .
H45 H 0.6801 -0.0206 0.2972 0.104 Uiso 1 1 calc R U . . .
C46 C 0.5979(6) 0.0199(5) 0.2052(6) 0.075(3) Uani 1 1 d . . . . .
H46 H 0.5583 0.0252 0.2405 0.090 Uiso 1 1 calc R U . . .
C47 C 0.5014(6) 0.0756(6) 0.0883(6) 0.101(4) Uani 1 1 d . . . . .
H47A H 0.4596 0.0521 0.1156 0.152 Uiso 1 1 calc R U . . .
H47B H 0.4908 0.0661 0.0276 0.152 Uiso 1 1 calc R U . . .
H47C H 0.5027 0.1313 0.0987 0.152 Uiso 1 1 calc R U . . .
HI1 H 0.051(4) 0.110(3) 0.252(3) 0.08(2) Uiso 1 1 d D . . . .
HI2 H 0.208(2) -0.133(4) 0.222(3) 0.06(2) Uiso 1 1 d D . . . .
HI3 H 0.154(4) -0.0367(13) 0.473(4) 0.073 Uiso 1 1 d D U . . .
HI4 H 0.340(3) -0.190(4) 0.319(3) 0.07(2) Uiso 1 1 d 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
Nd1 N6 2.377(7) . ?
Nd1 N5 2.397(5) . ?
Nd1 N1 2.606(7) . ?
Nd1 N3 2.770(6) . ?
Nd1 C13 2.779(7) . ?
Nd1 C16 2.776(7) . ?
Nd1 C15 2.781(7) . ?
Nd1 C14 2.800(7) . ?
Nd1 C17 2.806(7) . ?
Nd1 Si2 3.192(3) . ?
Nd1 Si3 3.314(3) . ?
N1 N2 1.359(8) . ?
N1 C3 1.360(9) . ?
N2 C1 1.368(9) . ?
N2 C11 1.442(8) . ?
N3 C8 1.330(8) . ?
N3 N4 1.361(8) . ?
N4 C6 1.353(8) . ?
N4 C11 1.484(8) . ?
N5 Si2 1.687(7) . ?
N5 Si1 1.707(7) . ?
N6 Si3 1.669(7) . ?
N6 Si4 1.689(7) . ?
Si1 C31 1.849(9) . ?
Si1 C32 1.872(8) . ?
Si2 C33 1.881(9) . ?
Si2 C34 1.878(10) . ?
Si3 C36 1.781(10) . ?
Si3 C35 1.816(10) . ?
Si4 C38 1.845(9) . ?
Si4 C37 1.865(10) . ?
C1 C2 1.385(11) . ?
C1 C4 1.472(12) . ?
C2 C3 1.344(12) . ?
C3 C5 1.513(12) . ?
C6 C7 1.338(10) . ?
C6 C9 1.481(11) . ?
C7 C8 1.411(9) . ?
C8 C10 1.467(10) . ?
C11 C12 1.595(9) . ?
C12 C13 1.518(10) . ?
C12 C18 1.544(10) . ?
C12 C24 1.591(10) . ?
C13 C14 1.397(10) . ?
C13 C17 1.402(9) . ?
C14 C15 1.383(10) . ?
C15 C16 1.379(10) . ?
C16 C17 1.381(10) . ?
C18 C23 1.381(10) . ?
C18 C19 1.395(10) . ?
C19 C20 1.389(10) . ?
C20 C21 1.357(11) . ?
C21 C22 1.373(11) . ?
C22 C23 1.382(10) . ?
C24 C29 1.362(10) . ?
C24 C25 1.389(9) . ?
C25 C26 1.402(10) . ?
C26 C27 1.359(11) . ?
C27 C28 1.364(10) . ?
C28 C29 1.398(10) . ?
C41 C46 1.356(11) . ?
C41 C42 1.405(13) . ?
C41 C47 1.510(12) . ?
C42 C43 1.365(14) . ?
C43 C44 1.368(14) . ?
C44 C45 1.360(14) . ?
C45 C46 1.358(12) . ?

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
N6 Nd1 N5 102.0(2) . . ?
N6 Nd1 N1 118.3(2) . . ?
N5 Nd1 N1 89.0(2) . . ?
N6 Nd1 N3 92.55(19) . . ?
N5 Nd1 N3 152.0(2) . . ?
N1 Nd1 N3 63.06(18) . . ?
N6 Nd1 C13 146.2(2) . . ?
N5 Nd1 C13 107.5(2) . . ?
N1 Nd1 C13 79.0(2) . . ?
N3 Nd1 C13 68.53(19) . . ?
N6 Nd1 C16 120.5(2) . . ?
N5 Nd1 C16 85.8(2) . . ?
N1 Nd1 C16 120.8(2) . . ?
N3 Nd1 C16 107.31(19) . . ?
C13 Nd1 C16 47.5(2) . . ?
N6 Nd1 C15 104.9(2) . . ?
N5 Nd1 C15 113.5(2) . . ?
N1 Nd1 C15 125.7(2) . . ?
N3 Nd1 C15 85.0(2) . . ?
C13 Nd1 C15 47.8(2) . . ?
C16 Nd1 C15 28.7(2) . . ?
N6 Nd1 C14 117.3(2) . . ?
N5 Nd1 C14 129.0(2) . . ?
N1 Nd1 C14 98.8(2) . . ?
N3 Nd1 C14 60.24(19) . . ?
C13 Nd1 C14 29.0(2) . . ?
C16 Nd1 C14 47.2(2) . . ?
C15 Nd1 C14 28.7(2) . . ?
N6 Nd1 C17 149.1(2) . . ?
N5 Nd1 C17 82.1(2) . . ?
N1 Nd1 C17 92.2(2) . . ?
N3 Nd1 C17 97.6(2) . . ?
C13 Nd1 C17 29.08(19) . . ?
C16 Nd1 C17 28.6(2) . . ?
C15 Nd1 C17 47.6(2) . . ?
C14 Nd1 C17 47.5(2) . . ?
N6 Nd1 Si2 83.88(16) . . ?
N5 Nd1 Si2 31.21(17) . . ?
N1 Nd1 Si2 120.01(15) . . ?
N3 Nd1 Si2 176.13(14) . . ?
C13 Nd1 Si2 113.85(16) . . ?
C16 Nd1 Si2 73.43(16) . . ?
C15 Nd1 Si2 94.49(18) . . ?
C14 Nd1 Si2 120.20(16) . . ?
C17 Nd1 Si2 84.80(16) . . ?
N6 Nd1 Si3 28.50(16) . . ?
N5 Nd1 Si3 94.35(15) . . ?
N1 Nd1 Si3 91.06(15) . . ?
N3 Nd1 Si3 87.15(13) . . ?
C13 Nd1 Si3 155.66(15) . . ?
C16 Nd1 Si3 148.15(19) . . ?
C15 Nd1 Si3 132.17(18) . . ?
C14 Nd1 Si3 135.41(17) . . ?
C17 Nd1 Si3 175.08(17) . . ?
Si2 Nd1 Si3 90.39(7) . . ?
N2 N1 C3 102.9(7) . . ?
N2 N1 Nd1 124.8(5) . . ?
C3 N1 Nd1 131.8(6) . . ?
N1 N2 C1 113.5(7) . . ?
N1 N2 C11 122.9(6) . . ?
C1 N2 C11 123.5(7) . . ?
C8 N3 N4 106.3(6) . . ?
C8 N3 Nd1 131.5(5) . . ?
N4 N3 Nd1 120.1(4) . . ?
C6 N4 N3 110.9(6) . . ?
C6 N4 C11 126.7(6) . . ?
N3 N4 C11 122.0(6) . . ?
Si2 N5 Si1 121.0(4) . . ?
Si2 N5 Nd1 101.4(3) . . ?
Si1 N5 Nd1 135.5(4) . . ?
Si3 N6 Si4 128.2(4) . . ?
Si3 N6 Nd1 108.7(3) . . ?
Si4 N6 Nd1 122.9(3) . . ?
N5 Si1 C31 115.6(4) . . ?
N5 Si1 C32 112.0(4) . . ?
C31 Si1 C32 107.9(4) . . ?
N5 Si2 C33 117.9(5) . . ?
N5 Si2 C34 115.6(4) . . ?
C33 Si2 C34 106.6(5) . . ?
N5 Si2 Nd1 47.4(2) . . ?
C33 Si2 Nd1 126.0(4) . . ?
C34 Si2 Nd1 126.9(4) . . ?
N6 Si3 C36 120.0(4) . . ?
N6 Si3 C35 115.7(4) . . ?
C36 Si3 C35 105.9(5) . . ?
N6 Si3 Nd1 42.8(2) . . ?
C36 Si3 Nd1 137.0(4) . . ?
C35 Si3 Nd1 116.9(4) . . ?
N6 Si4 C38 114.6(4) . . ?
N6 Si4 C37 113.8(4) . . ?
C38 Si4 C37 105.8(5) . . ?
N2 C1 C2 103.7(8) . . ?
N2 C1 C4 124.0(8) . . ?
C2 C1 C4 132.3(8) . . ?
C3 C2 C1 108.1(8) . . ?
C2 C3 N1 111.8(8) . . ?
C2 C3 C5 127.8(8) . . ?
N1 C3 C5 120.4(10) . . ?
C7 C6 N4 106.8(7) . . ?
C7 C6 C9 128.3(7) . . ?
N4 C6 C9 124.9(7) . . ?
C6 C7 C8 107.5(7) . . ?
N3 C8 C7 108.5(7) . . ?
N3 C8 C10 123.6(6) . . ?
C7 C8 C10 127.9(7) . . ?
N2 C11 N4 108.1(5) . . ?
N2 C11 C12 119.1(5) . . ?
N4 C11 C12 112.7(6) . . ?
C13 C12 C18 111.8(6) . . ?
C13 C12 C11 112.8(6) . . ?
C18 C12 C11 106.3(6) . . ?
C13 C12 C24 110.2(6) . . ?
C18 C12 C24 107.2(6) . . ?
C11 C12 C24 108.3(6) . . ?
C14 C13 C17 107.5(7) . . ?
C14 C13 C12 125.3(6) . . ?
C17 C13 C12 126.5(7) . . ?
C14 C13 Nd1 76.4(5) . . ?
C17 C13 Nd1 76.6(4) . . ?
C12 C13 Nd1 120.0(5) . . ?
C15 C14 C13 108.2(7) . . ?
C15 C14 Nd1 74.9(4) . . ?
C13 C14 Nd1 74.6(4) . . ?
C16 C15 C14 107.7(7) . . ?
C16 C15 Nd1 75.5(4) . . ?
C14 C15 Nd1 76.4(4) . . ?
C15 C16 C17 109.4(7) . . ?
C15 C16 Nd1 75.8(4) . . ?
C17 C16 Nd1 76.9(4) . . ?
C16 C17 C13 107.1(7) . . ?
C16 C17 Nd1 74.5(4) . . ?
C13 C17 Nd1 74.4(4) . . ?
C23 C18 C19 117.1(7) . . ?
C23 C18 C12 122.2(7) . . ?
C19 C18 C12 120.6(7) . . ?
C20 C19 C18 120.8(8) . . ?
C21 C20 C19 121.1(9) . . ?
C20 C21 C22 118.8(8) . . ?
C21 C22 C23 120.9(8) . . ?
C18 C23 C22 121.3(8) . . ?
C29 C24 C25 118.2(7) . . ?
C29 C24 C12 120.0(7) . . ?
C25 C24 C12 121.6(7) . . ?
C24 C25 C26 120.8(8) . . ?
C27 C26 C25 119.4(8) . . ?
C26 C27 C28 120.4(8) . . ?
C27 C28 C29 120.0(8) . . ?
C24 C29 C28 120.9(8) . . ?
C46 C41 C42 117.8(9) . . ?
C46 C41 C47 122.3(10) . . ?
C42 C41 C47 119.8(10) . . ?
C43 C42 C41 118.5(10) . . ?
C42 C43 C44 121.7(10) . . ?
C45 C44 C43 119.6(11) . . ?
C44 C45 C46 118.6(11) . . ?
C41 C46 C45 123.5(10) . . ?

_refine_diff_density_max         1.457
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.106

#===END
