#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:28:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179062 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302413.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4302413
loop_
_publ_author_name
'Zhongjian Zhang'
'Xiaoping Xu'
'Wenyi Li'
'Yingming Yao'
'Yong Zhang'
'Qi Shen'
'Yunjie Luo'
_publ_section_title
;
Synthesis of Rare-Earth Metal Amides Bearing an Imidazolidine-Bridged
Bis(phenolato) Ligand and Their Application in the Polymerization
of l-Lactide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5715
_journal_page_last               5724
_journal_paper_doi               10.1021/ic802177y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C43 H76 N3 O3 Si2 Y'
_chemical_formula_sum            'C43 H76 N3 O3 Si2 Y'
_chemical_formula_weight         828.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.665(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5254(16)
_cell_length_b                   10.5775(13)
_cell_length_c                   35.864(5)
_cell_measurement_reflns_used    16940
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     4751.2(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_sigmaI/netI    0.1367
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22329
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         8665
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.1034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0684P)²+5.8038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.2069
_reflns_number_gt                5688
_reflns_number_total             8665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802177y_si_001_6.cif
_cod_data_source_block           complex6
_cod_original_cell_volume        4751.2(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302413
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.78501(5) 0.53369(6) 0.393966(18) 0.0323(2) Uani 1 1 d . . .
Si1 Si 0.76310(16) 0.32296(19) 0.47033(6) 0.0435(5) Uani 1 1 d . . .
Si2 Si 0.59171(15) 0.31544(19) 0.41190(6) 0.0461(6) Uani 1 1 d . . .
O1 O 0.9487(3) 0.5723(4) 0.40524(13) 0.0391(11) Uani 1 1 d . . .
O2 O 0.7526(3) 0.6315(4) 0.34269(13) 0.0427(12) Uani 1 1 d . . .
O3 O 0.8416(4) 0.3576(4) 0.35545(14) 0.0508(13) Uani 1 1 d . . .
N1 N 0.7852(4) 0.7144(5) 0.44102(15) 0.0341(13) Uani 1 1 d . . .
N2 N 0.6434(4) 0.7009(5) 0.40551(16) 0.0393(14) Uani 1 1 d . . .
N3 N 0.7064(4) 0.3795(5) 0.42984(15) 0.0357(13) Uani 1 1 d . . .
C1 C 1.0126(5) 0.6743(6) 0.40943(19) 0.0340(16) Uani 1 1 d . . .
C2 C 1.1138(5) 0.6793(6) 0.39272(19) 0.0391(17) Uani 1 1 d . . .
C3 C 1.1706(5) 0.7910(6) 0.3952(2) 0.0447(19) Uani 1 1 d . . .
H3 H 1.2366 0.7946 0.3837 0.054 Uiso 1 1 calc R . .
C4 C 1.1359(5) 0.8983(7) 0.4138(2) 0.0414(18) Uani 1 1 d . . .
C5 C 1.0391(5) 0.8883(6) 0.4321(2) 0.0419(18) Uani 1 1 d . . .
H5 H 1.0137 0.9571 0.4455 0.050 Uiso 1 1 calc R . .
C6 C 0.9791(5) 0.7769(6) 0.43076(18) 0.0342(16) Uani 1 1 d . . .
C7 C 0.7009(5) 0.7276(6) 0.3252(2) 0.0407(18) Uani 1 1 d . . .
C8 C 0.7411(6) 0.7817(7) 0.2921(2) 0.0468(19) Uani 1 1 d . . .
C9 C 0.6786(6) 0.8732(7) 0.2743(2) 0.054(2) Uani 1 1 d . . .
H9 H 0.7031 0.9063 0.2520 0.064 Uiso 1 1 calc R . .
C10 C 0.5821(6) 0.9181(7) 0.2877(2) 0.053(2) Uani 1 1 d . . .
C11 C 0.5513(6) 0.8716(7) 0.3218(2) 0.050(2) Uani 1 1 d . . .
H11 H 0.4902 0.9045 0.3326 0.060 Uiso 1 1 calc R . .
C12 C 0.6071(5) 0.7780(6) 0.3408(2) 0.0391(17) Uani 1 1 d . . .
C13 C 0.8845(5) 0.7681(7) 0.4569(2) 0.0448(19) Uani 1 1 d . . .
H13A H 0.9056 0.7172 0.4782 0.054 Uiso 1 1 calc R . .
H13B H 0.8689 0.8523 0.4660 0.054 Uiso 1 1 calc R . .
C14 C 0.7328(5) 0.7887(6) 0.4121(2) 0.0376(17) Uani 1 1 d . . .
H14A H 0.7768 0.7993 0.3903 0.045 Uiso 1 1 calc R . .
H14B H 0.7092 0.8704 0.4211 0.045 Uiso 1 1 calc R . .
C15 C 0.6998(5) 0.6989(7) 0.4686(2) 0.0470(19) Uani 1 1 d . . .
H15A H 0.6949 0.7719 0.4848 0.056 Uiso 1 1 calc R . .
H15B H 0.7106 0.6236 0.4836 0.056 Uiso 1 1 calc R . .
C16 C 0.6001(5) 0.6866(7) 0.4433(2) 0.050(2) Uani 1 1 d . . .
H16A H 0.5663 0.6048 0.4463 0.059 Uiso 1 1 calc R . .
H16B H 0.5486 0.7525 0.4486 0.059 Uiso 1 1 calc R . .
C17 C 0.5625(5) 0.7388(8) 0.3776(2) 0.050(2) Uani 1 1 d . . .
H17A H 0.5216 0.8086 0.3876 0.061 Uiso 1 1 calc R . .
H17B H 0.5138 0.6687 0.3736 0.061 Uiso 1 1 calc R . .
C18 C 1.1630(5) 0.5627(7) 0.3744(2) 0.048(2) Uani 1 1 d . . .
C19 C 1.2790(6) 0.5858(9) 0.3620(3) 0.083(3) Uani 1 1 d . . .
H19A H 1.3216 0.6117 0.3831 0.125 Uiso 1 1 calc R . .
H19B H 1.2799 0.6508 0.3433 0.125 Uiso 1 1 calc R . .
H19C H 1.3077 0.5091 0.3518 0.125 Uiso 1 1 calc R . .
C20 C 1.0993(6) 0.5211(8) 0.3402(2) 0.065(2) Uani 1 1 d . . .
H20A H 1.1269 0.4421 0.3312 0.098 Uiso 1 1 calc R . .
H20B H 1.1052 0.5840 0.3210 0.098 Uiso 1 1 calc R . .
H20C H 1.0256 0.5108 0.3466 0.098 Uiso 1 1 calc R . .
C21 C 1.1686(6) 0.4560(7) 0.4028(2) 0.062(2) Uani 1 1 d . . .
H21A H 1.0981 0.4369 0.4114 0.093 Uiso 1 1 calc R . .
H21B H 1.2126 0.4815 0.4236 0.093 Uiso 1 1 calc R . .
H21C H 1.1988 0.3822 0.3914 0.093 Uiso 1 1 calc R . .
C22 C 1.2036(6) 1.0186(7) 0.4146(2) 0.052(2) Uani 1 1 d . . .
C23 C 1.1557(7) 1.1222(7) 0.4384(3) 0.074(3) Uani 1 1 d . . .
H23A H 1.0875 1.1463 0.4282 0.111 Uiso 1 1 calc R . .
H23B H 1.2025 1.1942 0.4387 0.111 Uiso 1 1 calc R . .
H23C H 1.1468 1.0918 0.4634 0.111 Uiso 1 1 calc R . .
C24 C 1.2215(9) 1.0673(8) 0.3755(3) 0.091(3) Uani 1 1 d . . .
H24A H 1.2568 1.0036 0.3611 0.137 Uiso 1 1 calc R . .
H24B H 1.2651 1.1419 0.3765 0.137 Uiso 1 1 calc R . .
H24C H 1.1540 1.0873 0.3640 0.137 Uiso 1 1 calc R . .
C25 C 1.3133(7) 0.9887(8) 0.4328(3) 0.092(3) Uani 1 1 d . . .
H25A H 1.3032 0.9604 0.4580 0.137 Uiso 1 1 calc R . .
H25B H 1.3566 1.0636 0.4330 0.137 Uiso 1 1 calc R . .
H25C H 1.3482 0.9237 0.4188 0.137 Uiso 1 1 calc R . .
C26 C 0.8539(7) 0.7523(8) 0.2779(2) 0.063(2) Uani 1 1 d . . .
C27 C 0.8799(7) 0.8244(9) 0.2431(3) 0.0889(18) Uani 1 1 d . . .
H27A H 0.9530 0.8094 0.2366 0.133 Uiso 1 1 calc R . .
H27B H 0.8693 0.9131 0.2473 0.133 Uiso 1 1 calc R . .
H27C H 0.8341 0.7967 0.2230 0.133 Uiso 1 1 calc R . .
C28 C 0.8670(7) 0.6111(10) 0.2698(3) 0.0889(18) Uani 1 1 d . . .
H28A H 0.8198 0.5871 0.2498 0.133 Uiso 1 1 calc R . .
H28B H 0.8502 0.5633 0.2917 0.133 Uiso 1 1 calc R . .
H28C H 0.9395 0.5944 0.2629 0.133 Uiso 1 1 calc R . .
C29 C 0.9342(7) 0.7918(10) 0.3083(3) 0.0889(18) Uani 1 1 d . . .
H29A H 1.0054 0.7764 0.2998 0.133 Uiso 1 1 calc R . .
H29B H 0.9217 0.7436 0.3305 0.133 Uiso 1 1 calc R . .
H29C H 0.9257 0.8802 0.3136 0.133 Uiso 1 1 calc R . .
C30 C 0.5139(7) 1.0182(8) 0.2660(2) 0.075(3) Uani 1 1 d D . .
C31 C 0.4526(14) 1.1046(17) 0.2931(5) 0.068(4) Uiso 0.50 1 d PD . .
C31' C 0.4991(15) 1.1343(15) 0.2905(5) 0.068(4) Uiso 0.50 1 d PD . .
C32 C 0.4057(13) 0.9536(18) 0.2580(6) 0.079(4) Uiso 0.50 1 d PD . .
C32' C 0.4446(15) 0.9599(18) 0.2365(5) 0.079(4) Uiso 0.50 1 d PD . .
C33 C 0.5559(18) 1.051(2) 0.2275(5) 0.099(5) Uiso 0.50 1 d PD . .
C33' C 0.5901(16) 1.102(2) 0.2433(6) 0.099(5) Uiso 0.50 1 d PD . .
C34 C 0.6755(7) 0.3370(9) 0.5115(2) 0.075(3) Uani 1 1 d . . .
H34A H 0.6512 0.4227 0.5138 0.113 Uiso 1 1 calc R . .
H34B H 0.7149 0.3137 0.5336 0.113 Uiso 1 1 calc R . .
H34C H 0.6151 0.2819 0.5085 0.113 Uiso 1 1 calc R . .
C35 C 0.8876(6) 0.4090(9) 0.4828(3) 0.077(3) Uani 1 1 d . . .
H35A H 0.9378 0.4009 0.4629 0.116 Uiso 1 1 calc R . .
H35B H 0.9178 0.3739 0.5052 0.116 Uiso 1 1 calc R . .
H35C H 0.8717 0.4968 0.4866 0.116 Uiso 1 1 calc R . .
C36 C 0.8034(8) 0.1522(8) 0.4688(3) 0.080(3) Uani 1 1 d . . .
H36A H 0.7414 0.1007 0.4645 0.120 Uiso 1 1 calc R . .
H36B H 0.8362 0.1290 0.4922 0.120 Uiso 1 1 calc R . .
H36C H 0.8533 0.1395 0.4490 0.120 Uiso 1 1 calc R . .
C37 C 0.4704(6) 0.3392(9) 0.4412(3) 0.088(3) Uani 1 1 d . . .
H37A H 0.4696 0.2773 0.4608 0.131 Uiso 1 1 calc R . .
H37B H 0.4074 0.3301 0.4259 0.131 Uiso 1 1 calc R . .
H37C H 0.4720 0.4224 0.4519 0.131 Uiso 1 1 calc R . .
C38 C 0.5967(7) 0.1419(7) 0.4028(3) 0.078(3) Uani 1 1 d . . .
H38A H 0.6595 0.1222 0.3889 0.118 Uiso 1 1 calc R . .
H38B H 0.5344 0.1169 0.3888 0.118 Uiso 1 1 calc R . .
H38C H 0.5987 0.0972 0.4261 0.118 Uiso 1 1 calc R . .
C39 C 0.5598(7) 0.3894(9) 0.3657(3) 0.080(3) Uani 1 1 d . . .
H39A H 0.5390 0.4759 0.3694 0.120 Uiso 1 1 calc R . .
H39B H 0.5023 0.3440 0.3539 0.120 Uiso 1 1 calc R . .
H39C H 0.6216 0.3863 0.3502 0.120 Uiso 1 1 calc R . .
C40 C 0.9076(9) 0.2627(9) 0.3722(3) 0.1015(18) Uani 1 1 d D . .
H40A H 0.8822 0.2432 0.3970 0.122 Uiso 1 1 calc R . .
H40B H 0.9805 0.2930 0.3744 0.122 Uiso 1 1 calc R . .
C41 C 0.9040(9) 0.1484(9) 0.3488(3) 0.1015(18) Uani 1 1 d D . .
H41A H 0.8745 0.0779 0.3625 0.122 Uiso 1 1 calc R . .
H41B H 0.9751 0.1259 0.3406 0.122 Uiso 1 1 calc R . .
C42 C 0.8341(9) 0.1805(9) 0.3160(3) 0.1015(18) Uani 1 1 d D . .
H42A H 0.8683 0.1570 0.2929 0.122 Uiso 1 1 calc R . .
H42B H 0.7663 0.1367 0.3176 0.122 Uiso 1 1 calc R . .
C43 C 0.8185(9) 0.3185(9) 0.3179(3) 0.1015(18) Uani 1 1 d D . .
H43A H 0.8659 0.3608 0.3007 0.122 Uiso 1 1 calc R . .
H43B H 0.7455 0.3399 0.3112 0.122 Uiso 1 1 calc R . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O2 104.08(17) . . ?
O1 Y1 N3 116.56(18) . . ?
O2 Y1 N3 137.90(18) . . ?
O1 Y1 O3 88.18(16) . . ?
O2 Y1 O3 86.31(17) . . ?
N3 Y1 O3 84.51(18) . . ?
O1 Y1 N2 120.60(17) . . ?
O2 Y1 N2 71.25(17) . . ?
N3 Y1 N2 95.62(17) . . ?
O3 Y1 N2 146.58(18) . . ?
O1 Y1 N1 74.71(16) . . ?
O2 Y1 N1 101.82(17) . . ?
N3 Y1 N1 99.10(18) . . ?
O3 Y1 N1 162.35(17) . . ?
N2 Y1 N1 50.67(17) . . ?
O1 Y1 C14 89.90(17) . . ?
O2 Y1 C14 72.42(18) . . ?
N3 Y1 C14 116.17(19) . . ?
O3 Y1 C14 157.49(19) . . ?
N2 Y1 C14 30.99(17) . . ?
N1 Y1 C14 30.53(17) . . ?
O1 Y1 Si2 141.21(13) . . ?
O2 Y1 Si2 111.11(13) . . ?
N3 Y1 Si2 26.81(13) . . ?
O3 Y1 Si2 78.52(12) . . ?
N2 Y1 Si2 86.67(12) . . ?
N1 Y1 Si2 112.19(12) . . ?
C14 Y1 Si2 115.57(13) . . ?
N3 Si1 C35 111.8(3) . . ?
N3 Si1 C34 113.8(3) . . ?
C35 Si1 C34 105.8(4) . . ?
N3 Si1 C36 114.8(4) . . ?
C35 Si1 C36 104.7(4) . . ?
C34 Si1 C36 105.2(4) . . ?
N3 Si2 C38 115.2(3) . . ?
N3 Si2 C39 109.8(3) . . ?
C38 Si2 C39 105.3(4) . . ?
N3 Si2 C37 114.8(4) . . ?
C38 Si2 C37 105.0(4) . . ?
C39 Si2 C37 105.9(4) . . ?
N3 Si2 Y1 37.51(18) . . ?
C38 Si2 Y1 127.4(3) . . ?
C39 Si2 Y1 72.2(3) . . ?
C37 Si2 Y1 126.6(3) . . ?
C1 O1 Y1 138.1(4) . . ?
C7 O2 Y1 147.5(4) . . ?
C40 O3 C43 107.5(6) . . ?
C40 O3 Y1 118.1(5) . . ?
C43 O3 Y1 134.2(5) . . ?
C14 N1 C15 102.3(5) . . ?
C14 N1 C13 116.1(5) . . ?
C15 N1 C13 113.5(5) . . ?
C14 N1 Y1 86.3(4) . . ?
C15 N1 Y1 111.4(4) . . ?
C13 N1 Y1 122.6(4) . . ?
C17 N2 C14 117.0(5) . . ?
C17 N2 C16 113.3(5) . . ?
C14 N2 C16 101.8(5) . . ?
C17 N2 Y1 123.8(4) . . ?
C14 N2 Y1 86.2(3) . . ?
C16 N2 Y1 110.1(4) . . ?
Si2 N3 Si1 121.2(3) . . ?
Si2 N3 Y1 115.7(3) . . ?
Si1 N3 Y1 122.9(3) . . ?
O1 C1 C6 120.1(6) . . ?
O1 C1 C2 121.1(6) . . ?
C6 C1 C2 118.8(6) . . ?
C3 C2 C1 118.0(6) . . ?
C3 C2 C18 120.5(6) . . ?
C1 C2 C18 121.4(6) . . ?
C2 C3 C4 124.5(6) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C3 C4 C5 116.4(6) . . ?
C3 C4 C22 120.8(6) . . ?
C5 C4 C22 122.7(7) . . ?
C4 C5 C6 121.3(7) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 120.6(6) . . ?
C1 C6 C13 122.1(6) . . ?
C5 C6 C13 116.9(6) . . ?
O2 C7 C12 119.8(6) . . ?
O2 C7 C8 121.2(6) . . ?
C12 C7 C8 119.0(6) . . ?
C9 C8 C7 117.5(7) . . ?
C9 C8 C26 120.0(7) . . ?
C7 C8 C26 122.2(6) . . ?
C10 C9 C8 124.3(8) . . ?
C10 C9 H9 117.8 . . ?
C8 C9 H9 117.8 . . ?
C11 C10 C9 116.0(7) . . ?
C11 C10 C30 121.8(8) . . ?
C9 C10 C30 122.1(8) . . ?
C10 C11 C12 123.1(7) . . ?
C10 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C7 119.6(7) . . ?
C11 C12 C17 116.1(6) . . ?
C7 C12 C17 124.3(6) . . ?
N1 C13 C6 116.4(6) . . ?
N1 C13 H13A 108.2 . . ?
C6 C13 H13A 108.2 . . ?
N1 C13 H13B 108.2 . . ?
C6 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
N1 C14 N2 96.3(5) . . ?
N1 C14 Y1 63.1(3) . . ?
N2 C14 Y1 62.8(3) . . ?
N1 C14 H14A 112.5 . . ?
N2 C14 H14A 112.5 . . ?
Y1 C14 H14A 78.0 . . ?
N1 C14 H14B 112.5 . . ?
N2 C14 H14B 112.5 . . ?
Y1 C14 H14B 172.0 . . ?
H14A C14 H14B 110.0 . . ?
N1 C15 C16 101.7(6) . . ?
N1 C15 H15A 111.4 . . ?
C16 C15 H15A 111.4 . . ?
N1 C15 H15B 111.4 . . ?
C16 C15 H15B 111.4 . . ?
H15A C15 H15B 109.3 . . ?
N2 C16 C15 103.3(5) . . ?
N2 C16 H16A 111.1 . . ?
C15 C16 H16A 111.1 . . ?
N2 C16 H16B 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
N2 C17 C12 114.5(5) . . ?
N2 C17 H17A 108.6 . . ?
C12 C17 H17A 108.6 . . ?
N2 C17 H17B 108.6 . . ?
C12 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C21 C18 C20 110.2(6) . . ?
C21 C18 C2 109.1(6) . . ?
C20 C18 C2 111.7(6) . . ?
C21 C18 C19 105.9(7) . . ?
C20 C18 C19 107.4(7) . . ?
C2 C18 C19 112.4(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 109.8(7) . . ?
C24 C22 C4 110.7(7) . . ?
C23 C22 C4 112.9(6) . . ?
C24 C22 C25 108.7(7) . . ?
C23 C22 C25 105.4(7) . . ?
C4 C22 C25 109.2(6) . . ?
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 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 108.2(8) . . ?
C27 C26 C29 107.8(8) . . ?
C28 C26 C29 109.2(7) . . ?
C27 C26 C8 112.5(7) . . ?
C28 C26 C8 111.2(7) . . ?
C29 C26 C8 107.9(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32' C30 C33 69.9(12) . . ?
C32' C30 C31' 131.9(12) . . ?
C33 C30 C31' 112.6(13) . . ?
C32' C30 C33' 102.7(13) . . ?
C33 C30 C33' 33.5(11) . . ?
C31' C30 C33' 85.7(12) . . ?
C32' C30 C32 35.2(9) . . ?
C33 C30 C32 104.2(13) . . ?
C31' C30 C32 110.6(12) . . ?
C33' C30 C32 134.7(13) . . ?
C32' C30 C31 113.6(12) . . ?
C33 C30 C31 127.9(13) . . ?
C31' C30 C31 25.2(9) . . ?
C33' C30 C31 108.1(13) . . ?
C32 C30 C31 86.4(11) . . ?
C32' C30 C10 112.5(10) . . ?
C33 C30 C10 114.4(11) . . ?
C31' C30 C10 109.2(9) . . ?
C33' C30 C10 108.3(11) . . ?
C32 C30 C10 105.4(10) . . ?
C31 C30 C10 111.1(10) . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O3 C40 C41 108.9(8) . . ?
O3 C40 H40A 109.9 . . ?
C41 C40 H40A 109.9 . . ?
O3 C40 H40B 109.9 . . ?
C41 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C40 C41 C42 106.0(8) . . ?
C40 C41 H41A 110.5 . . ?
C42 C41 H41A 110.5 . . ?
C40 C41 H41B 110.5 . . ?
C42 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
C43 C42 C41 105.4(8) . . ?
C43 C42 H42A 110.7 . . ?
C41 C42 H42A 110.7 . . ?
C43 C42 H42B 110.7 . . ?
C41 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
O3 C43 C42 107.6(8) . . ?
O3 C43 H43A 110.2 . . ?
C42 C43 H43A 110.2 . . ?
O3 C43 H43B 110.2 . . ?
C42 C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.125(4) . ?
Y1 O2 2.145(4) . ?
Y1 N3 2.305(5) . ?
Y1 O3 2.429(5) . ?
Y1 N2 2.542(5) . ?
Y1 N1 2.549(5) . ?
Y1 C14 2.852(6) . ?
Y1 Si2 3.412(2) . ?
Si1 N3 1.716(6) . ?
Si1 C35 1.856(8) . ?
Si1 C34 1.857(8) . ?
Si1 C36 1.877(8) . ?
Si2 N3 1.708(5) . ?
Si2 C38 1.866(8) . ?
Si2 C39 1.871(9) . ?
Si2 C37 1.874(8) . ?
O1 C1 1.351(7) . ?
O2 C7 1.355(7) . ?
O3 C40 1.429(10) . ?
O3 C43 1.434(11) . ?
N1 C14 1.452(8) . ?
N1 C15 1.475(8) . ?
N1 C13 1.476(8) . ?
N2 C17 1.471(8) . ?
N2 C14 1.472(8) . ?
N2 C16 1.472(9) . ?
C1 C6 1.395(9) . ?
C1 C2 1.409(9) . ?
C2 C3 1.382(9) . ?
C2 C18 1.530(9) . ?
C3 C4 1.389(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(9) . ?
C4 C22 1.529(10) . ?
C5 C6 1.398(9) . ?
C5 H5 0.9300 . ?
C6 C13 1.523(9) . ?
C7 C12 1.411(9) . ?
C7 C8 1.415(10) . ?
C8 C9 1.396(9) . ?
C8 C26 1.539(11) . ?
C9 C10 1.389(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(11) . ?
C10 C30 1.562(10) . ?
C11 C12 1.385(9) . ?
C11 H11 0.9300 . ?
C12 C17 1.500(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.541(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C21 1.521(11) . ?
C18 C20 1.522(10) . ?
C18 C19 1.545(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C24 1.516(11) . ?
C22 C23 1.517(11) . ?
C22 C25 1.546(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.503(11) . ?
C26 C28 1.531(12) . ?
C26 C29 1.532(12) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C32' 1.494(15) . ?
C30 C33 1.523(16) . ?
C30 C31' 1.523(15) . ?
C30 C33' 1.539(16) . ?
C30 C32 1.542(15) . ?
C30 C31 1.546(15) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.472(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.494(11) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.475(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
