#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:28:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179062 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302409.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_4302409
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 Pr Si2'
_chemical_formula_sum            'C43 H76 N3 O3 Pr Si2'
_chemical_formula_weight         880.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.196(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3377(9)
_cell_length_b                   20.5374(18)
_cell_length_c                   22.632(2)
_cell_measurement_reflns_used    14958
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     4729.1(7)
_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      223(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0779
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45766
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8647
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0289P)²+14.2123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                7199
_reflns_number_total             8647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802177y_si_001_2.cif
_cod_data_source_block           complex2
_cod_original_cell_volume        4729.2(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4302409
loop_
_symmetry_equiv_pos_as_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'
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
Pr1 Pr 0.60579(3) 0.509375(14) 0.710316(13) 0.02684(10) Uani 1 1 d . . .
Si1 Si 0.42772(18) 0.37696(9) 0.75531(9) 0.0464(5) Uani 1 1 d . . .
Si2 Si 0.36652(17) 0.41031(9) 0.62347(8) 0.0421(4) Uani 1 1 d . . .
O1 O 0.6334(4) 0.58345(17) 0.64043(17) 0.0343(9) Uani 1 1 d . . .
O2 O 0.7203(4) 0.54144(18) 0.79848(16) 0.0335(9) Uani 1 1 d . . .
O3 O 0.4106(4) 0.5782(2) 0.73115(19) 0.0473(11) Uani 1 1 d . . .
N1 N 0.7802(4) 0.4645(2) 0.64665(19) 0.0262(10) Uani 1 1 d . . .
N2 N 0.8166(4) 0.43455(19) 0.74132(19) 0.0254(10) Uani 1 1 d . . .
N3 N 0.4524(4) 0.4212(2) 0.6948(2) 0.0340(11) Uani 1 1 d . . .
C1 C 0.7227(5) 0.6092(3) 0.6117(2) 0.0302(12) Uani 1 1 d . . .
C2 C 0.7227(5) 0.6769(3) 0.5975(2) 0.0282(12) Uani 1 1 d . . .
C3 C 0.8266(5) 0.7007(3) 0.5727(3) 0.0350(14) Uani 1 1 d . . .
H3 H 0.8285 0.7457 0.5653 0.042 Uiso 1 1 calc R . .
C4 C 0.9283(5) 0.6631(3) 0.5580(2) 0.0294(12) Uani 1 1 d . . .
C5 C 0.9203(5) 0.5968(3) 0.5680(2) 0.0331(13) Uani 1 1 d . . .
H5 H 0.9853 0.5693 0.5574 0.040 Uiso 1 1 calc R . .
C6 C 0.8188(5) 0.5690(3) 0.5935(2) 0.0305(13) Uani 1 1 d . . .
C7 C 0.8367(5) 0.5423(3) 0.8357(2) 0.0289(12) Uani 1 1 d . . .
C8 C 0.8727(6) 0.5956(3) 0.8760(2) 0.0304(13) Uani 1 1 d . . .
C9 C 0.9962(6) 0.5942(3) 0.9124(2) 0.0356(14) Uani 1 1 d . . .
H9 H 1.0198 0.6291 0.9389 0.043 Uiso 1 1 calc R . .
C10 C 1.0873(5) 0.5439(3) 0.9119(3) 0.0350(14) Uani 1 1 d . . .
C11 C 1.0486(5) 0.4926(3) 0.8735(2) 0.0309(12) Uani 1 1 d . . .
H11 H 1.1069 0.4577 0.8722 0.037 Uiso 1 1 calc R . .
C12 C 0.9251(5) 0.4909(3) 0.8364(2) 0.0276(12) Uani 1 1 d . . .
C13 C 0.8085(6) 0.4956(3) 0.5917(2) 0.0314(12) Uani 1 1 d . . .
H13A H 0.7391 0.4833 0.5582 0.038 Uiso 1 1 calc R . .
H13B H 0.8914 0.4779 0.5833 0.038 Uiso 1 1 calc R . .
C14 C 0.8771(5) 0.4760(3) 0.7017(2) 0.0281(12) Uani 1 1 d . . .
H14A H 0.9654 0.4612 0.6979 0.034 Uiso 1 1 calc R . .
H14B H 0.8801 0.5218 0.7142 0.034 Uiso 1 1 calc R . .
C15 C 0.7767(6) 0.3926(2) 0.6433(3) 0.0346(14) Uani 1 1 d . . .
H15A H 0.8455 0.3759 0.6226 0.042 Uiso 1 1 calc R . .
H15B H 0.6910 0.3772 0.6224 0.042 Uiso 1 1 calc R . .
C16 C 0.8010(6) 0.3721(3) 0.7085(3) 0.0342(13) Uani 1 1 d . . .
H16A H 0.7263 0.3473 0.7181 0.041 Uiso 1 1 calc R . .
H16B H 0.8806 0.3455 0.7181 0.041 Uiso 1 1 calc R . .
C17 C 0.8889(6) 0.4276(3) 0.8030(2) 0.0329(13) Uani 1 1 d . . .
H17A H 0.9698 0.4032 0.8017 0.039 Uiso 1 1 calc R . .
H17B H 0.8355 0.4016 0.8259 0.039 Uiso 1 1 calc R . .
C18 C 0.6093(5) 0.7210(3) 0.6062(3) 0.0314(13) Uani 1 1 d . . .
C19 C 0.6223(6) 0.7899(3) 0.5817(3) 0.0439(16) Uani 1 1 d . . .
H19A H 0.7024 0.8098 0.6028 0.066 Uiso 1 1 calc R . .
H19B H 0.5473 0.8159 0.5876 0.066 Uiso 1 1 calc R . .
H19C H 0.6255 0.7876 0.5392 0.066 Uiso 1 1 calc R . .
C20 C 0.6021(7) 0.7275(3) 0.6731(3) 0.0498(17) Uani 1 1 d . . .
H20A H 0.5898 0.6848 0.6895 0.075 Uiso 1 1 calc R . .
H20B H 0.5289 0.7554 0.6777 0.075 Uiso 1 1 calc R . .
H20C H 0.6832 0.7464 0.6942 0.075 Uiso 1 1 calc R . .
C21 C 0.4809(6) 0.6929(3) 0.5715(3) 0.0423(15) Uani 1 1 d . . .
H21A H 0.4853 0.6912 0.5290 0.063 Uiso 1 1 calc R . .
H21B H 0.4080 0.7204 0.5775 0.063 Uiso 1 1 calc R . .
H21C H 0.4680 0.6493 0.5859 0.063 Uiso 1 1 calc R . .
C22 C 1.0373(6) 0.6945(3) 0.5297(3) 0.0352(14) Uani 1 1 d . . .
C23 C 1.1053(7) 0.7485(3) 0.5706(3) 0.0556(19) Uani 1 1 d . . .
H23A H 1.1758 0.7671 0.5529 0.083 Uiso 1 1 calc R . .
H23B H 1.1412 0.7304 0.6096 0.083 Uiso 1 1 calc R . .
H23C H 1.0420 0.7822 0.5751 0.083 Uiso 1 1 calc R . .
C24 C 0.9781(7) 0.7237(3) 0.4691(3) 0.0540(18) Uani 1 1 d . . .
H24A H 1.0474 0.7427 0.4508 0.081 Uiso 1 1 calc R . .
H24B H 0.9153 0.7572 0.4747 0.081 Uiso 1 1 calc R . .
H24C H 0.9340 0.6898 0.4432 0.081 Uiso 1 1 calc R . .
C25 C 1.1424(6) 0.6450(3) 0.5199(3) 0.0465(16) Uani 1 1 d . . .
H25A H 1.1032 0.6122 0.4915 0.070 Uiso 1 1 calc R . .
H25B H 1.1786 0.6244 0.5578 0.070 Uiso 1 1 calc R . .
H25C H 1.2120 0.6671 0.5041 0.070 Uiso 1 1 calc R . .
C26 C 0.7754(6) 0.6503(3) 0.8816(3) 0.0373(14) Uani 1 1 d . . .
C27 C 0.8317(7) 0.7006(3) 0.9294(4) 0.063(2) Uani 1 1 d . . .
H27A H 0.8517 0.6795 0.9683 0.095 Uiso 1 1 calc R . .
H27B H 0.7676 0.7348 0.9307 0.095 Uiso 1 1 calc R . .
H27C H 0.9113 0.7192 0.9195 0.095 Uiso 1 1 calc R . .
C28 C 0.6534(6) 0.6223(3) 0.9011(3) 0.0534(18) Uani 1 1 d . . .
H28A H 0.6139 0.5901 0.8720 0.080 Uiso 1 1 calc R . .
H28B H 0.5909 0.6570 0.9035 0.080 Uiso 1 1 calc R . .
H28C H 0.6777 0.6019 0.9401 0.080 Uiso 1 1 calc R . .
C29 C 0.7397(8) 0.6865(3) 0.8222(3) 0.065(2) Uani 1 1 d . . .
H29A H 0.8186 0.7049 0.8112 0.097 Uiso 1 1 calc R . .
H29B H 0.6783 0.7212 0.8263 0.097 Uiso 1 1 calc R . .
H29C H 0.6996 0.6565 0.7912 0.097 Uiso 1 1 calc R . .
C30 C 1.2193(6) 0.5458(3) 0.9554(3) 0.0428(15) Uani 1 1 d . . .
C31 C 1.2916(7) 0.6098(4) 0.9490(3) 0.065(2) Uani 1 1 d . . .
H31A H 1.3733 0.6106 0.9777 0.098 Uiso 1 1 calc R . .
H31B H 1.2369 0.6461 0.9567 0.098 Uiso 1 1 calc R . .
H31C H 1.3103 0.6132 0.9086 0.098 Uiso 1 1 calc R . .
C32 C 1.3081(6) 0.4888(4) 0.9444(3) 0.066(2) Uani 1 1 d . . .
H32A H 1.2651 0.4480 0.9506 0.099 Uiso 1 1 calc R . .
H32B H 1.3909 0.4916 0.9721 0.099 Uiso 1 1 calc R . .
H32C H 1.3243 0.4907 0.9035 0.099 Uiso 1 1 calc R . .
C33 C 1.1931(7) 0.5411(4) 1.0202(3) 0.0509(17) Uani 1 1 d . . .
H33A H 1.1531 0.4993 1.0260 0.076 Uiso 1 1 calc R . .
H33B H 1.1343 0.5758 1.0274 0.076 Uiso 1 1 calc R . .
H33C H 1.2755 0.5451 1.0482 0.076 Uiso 1 1 calc R . .
C34 C 0.5259(7) 0.4119(4) 0.8258(3) 0.065(2) Uani 1 1 d . . .
H34A H 0.6186 0.4107 0.8233 0.097 Uiso 1 1 calc R . .
H34B H 0.5107 0.3865 0.8600 0.097 Uiso 1 1 calc R . .
H34C H 0.4993 0.4566 0.8304 0.097 Uiso 1 1 calc R . .
C35 C 0.4822(9) 0.2901(3) 0.7551(4) 0.079(3) Uani 1 1 d . . .
H35A H 0.4303 0.2675 0.7213 0.118 Uiso 1 1 calc R . .
H35B H 0.4702 0.2693 0.7922 0.118 Uiso 1 1 calc R . .
H35C H 0.5743 0.2885 0.7516 0.118 Uiso 1 1 calc R . .
C36 C 0.2532(7) 0.3736(5) 0.7676(4) 0.085(3) Uani 1 1 d . . .
H36A H 0.2168 0.4172 0.7655 0.128 Uiso 1 1 calc R . .
H36B H 0.2506 0.3551 0.8068 0.128 Uiso 1 1 calc R . .
H36C H 0.2019 0.3467 0.7368 0.128 Uiso 1 1 calc R . .
C37 C 0.1875(6) 0.4315(4) 0.6141(4) 0.065(2) Uani 1 1 d . . .
H37A H 0.1450 0.4030 0.6390 0.098 Uiso 1 1 calc R . .
H37B H 0.1467 0.4261 0.5724 0.098 Uiso 1 1 calc R . .
H37C H 0.1782 0.4764 0.6262 0.098 Uiso 1 1 calc R . .
C38 C 0.4320(8) 0.4645(4) 0.5694(3) 0.076(3) Uani 1 1 d . . .
H38A H 0.4237 0.5096 0.5810 0.114 Uiso 1 1 calc R . .
H38B H 0.3824 0.4576 0.5294 0.114 Uiso 1 1 calc R . .
H38C H 0.5238 0.4544 0.5699 0.114 Uiso 1 1 calc R . .
C39 C 0.3754(7) 0.3256(4) 0.5946(3) 0.066(2) Uani 1 1 d . . .
H39A H 0.4668 0.3129 0.5978 0.099 Uiso 1 1 calc R . .
H39B H 0.3325 0.3238 0.5529 0.099 Uiso 1 1 calc R . .
H39C H 0.3317 0.2961 0.6182 0.099 Uiso 1 1 calc R . .
C40 C 0.3758(17) 0.6033(10) 0.7878(9) 0.081(5) Uiso 0.50 1 d PD . .
C40' C 0.3383(18) 0.5634(9) 0.7792(8) 0.077(5) Uiso 0.50 1 d P . .
C41 C 0.2367(16) 0.6283(9) 0.7704(7) 0.072(4) Uiso 0.50 1 d PD . .
C41' C 0.2046(18) 0.5935(9) 0.7676(7) 0.072(4) Uiso 0.50 1 d PD . .
C42 C 0.1871(16) 0.5951(9) 0.7106(8) 0.078(4) Uiso 0.50 1 d PD . .
C42' C 0.1917(16) 0.6255(9) 0.7076(7) 0.078(4) Uiso 0.50 1 d PD . .
C43 C 0.3125(10) 0.6045(5) 0.6834(5) 0.098(3) Uiso 1 1 d D . .
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'
Pr Pr -0.2180 2.8214 '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'
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 Pr1 O1 108.41(14) . . ?
O2 Pr1 N3 126.02(15) . . ?
O1 Pr1 N3 124.89(15) . . ?
O2 Pr1 O3 89.05(13) . . ?
O1 Pr1 O3 87.63(13) . . ?
N3 Pr1 O3 85.51(15) . . ?
O2 Pr1 N2 69.75(13) . . ?
O1 Pr1 N2 112.13(13) . . ?
N3 Pr1 N2 95.31(14) . . ?
O3 Pr1 N2 154.39(13) . . ?
O2 Pr1 N1 106.43(13) . . ?
O1 Pr1 N1 70.83(13) . . ?
N3 Pr1 N1 98.79(14) . . ?
O3 Pr1 N1 156.43(13) . . ?
N2 Pr1 N1 48.76(13) . . ?
O2 Pr1 C14 76.43(14) . . ?
O1 Pr1 C14 82.48(14) . . ?
N3 Pr1 C14 115.55(15) . . ?
O3 Pr1 C14 158.75(15) . . ?
N2 Pr1 C14 29.72(13) . . ?
N1 Pr1 C14 30.10(13) . . ?
N3 Si1 C35 114.8(3) . . ?
N3 Si1 C36 115.1(3) . . ?
C35 Si1 C36 105.3(4) . . ?
N3 Si1 C34 110.2(3) . . ?
C35 Si1 C34 104.4(4) . . ?
C36 Si1 C34 106.2(4) . . ?
N3 Si2 C39 113.7(3) . . ?
N3 Si2 C38 110.6(3) . . ?
C39 Si2 C38 106.3(4) . . ?
N3 Si2 C37 114.3(3) . . ?
C39 Si2 C37 106.6(3) . . ?
C38 Si2 C37 104.6(4) . . ?
C1 O1 Pr1 143.0(3) . . ?
C7 O2 Pr1 147.2(3) . . ?
C43 O3 C40' 104.5(9) . . ?
C43 O3 C40 105.7(8) . . ?
C40' O3 C40 36.2(9) . . ?
C43 O3 Pr1 122.4(5) . . ?
C40' O3 Pr1 123.0(8) . . ?
C40 O3 Pr1 131.8(7) . . ?
C13 N1 C14 115.9(4) . . ?
C13 N1 C15 113.4(4) . . ?
C14 N1 C15 102.2(4) . . ?
C13 N1 Pr1 124.1(3) . . ?
C14 N1 Pr1 84.9(3) . . ?
C15 N1 Pr1 111.1(3) . . ?
C14 N2 C17 116.1(4) . . ?
C14 N2 C16 102.7(4) . . ?
C17 N2 C16 112.6(4) . . ?
C14 N2 Pr1 85.4(3) . . ?
C17 N2 Pr1 124.3(3) . . ?
C16 N2 Pr1 111.0(3) . . ?
Si1 N3 Si2 124.2(3) . . ?
Si1 N3 Pr1 118.4(2) . . ?
Si2 N3 Pr1 117.2(2) . . ?
O1 C1 C6 119.7(5) . . ?
O1 C1 C2 121.8(5) . . ?
C6 C1 C2 118.5(5) . . ?
C3 C2 C1 117.8(5) . . ?
C3 C2 C18 120.8(5) . . ?
C1 C2 C18 121.3(5) . . ?
C2 C3 C4 125.0(5) . . ?
C2 C3 H3 117.5 . . ?
C4 C3 H3 117.5 . . ?
C5 C4 C3 115.9(5) . . ?
C5 C4 C22 123.5(5) . . ?
C3 C4 C22 120.6(5) . . ?
C4 C5 C6 122.5(5) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 119.9(5) . . ?
C5 C6 C13 116.7(5) . . ?
C1 C6 C13 122.9(5) . . ?
O2 C7 C12 120.7(5) . . ?
O2 C7 C8 121.0(5) . . ?
C12 C7 C8 118.4(5) . . ?
C9 C8 C7 118.0(5) . . ?
C9 C8 C26 121.0(5) . . ?
C7 C8 C26 120.9(5) . . ?
C8 C9 C10 124.0(5) . . ?
C8 C9 H9 118.0 . . ?
C10 C9 H9 118.0 . . ?
C11 C10 C9 116.6(5) . . ?
C11 C10 C30 123.3(5) . . ?
C9 C10 C30 119.9(5) . . ?
C10 C11 C12 122.0(5) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C7 C12 C11 121.0(5) . . ?
C7 C12 C17 122.6(5) . . ?
C11 C12 C17 116.0(5) . . ?
N1 C13 C6 115.8(4) . . ?
N1 C13 H13A 108.3 . . ?
C6 C13 H13A 108.3 . . ?
N1 C13 H13B 108.3 . . ?
C6 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
N2 C14 N1 97.2(4) . . ?
N2 C14 Pr1 64.8(3) . . ?
N1 C14 Pr1 65.0(2) . . ?
N2 C14 H14A 112.3 . . ?
N1 C14 H14A 112.3 . . ?
Pr1 C14 H14A 175.2 . . ?
N2 C14 H14B 112.3 . . ?
N1 C14 H14B 112.3 . . ?
Pr1 C14 H14B 74.9 . . ?
H14A C14 H14B 109.9 . . ?
N1 C15 C16 103.3(4) . . ?
N1 C15 H15A 111.1 . . ?
C16 C15 H15A 111.1 . . ?
N1 C15 H15B 111.1 . . ?
C16 C15 H15B 111.1 . . ?
H15A C15 H15B 109.1 . . ?
N2 C16 C15 103.5(4) . . ?
N2 C16 H16A 111.1 . . ?
C15 C16 H16A 111.1 . . ?
N2 C16 H16B 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.0 . . ?
N2 C17 C12 115.4(4) . . ?
N2 C17 H17A 108.4 . . ?
C12 C17 H17A 108.4 . . ?
N2 C17 H17B 108.4 . . ?
C12 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C2 C18 C21 109.1(5) . . ?
C2 C18 C20 110.6(5) . . ?
C21 C18 C20 110.5(5) . . ?
C2 C18 C19 112.5(5) . . ?
C21 C18 C19 106.6(5) . . ?
C20 C18 C19 107.4(5) . . ?
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 C25 108.2(5) . . ?
C24 C22 C23 109.1(5) . . ?
C25 C22 C23 107.8(5) . . ?
C24 C22 C4 109.5(5) . . ?
C25 C22 C4 111.9(5) . . ?
C23 C22 C4 110.1(5) . . ?
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 . . ?
C28 C26 C29 110.9(6) . . ?
C28 C26 C8 109.8(5) . . ?
C29 C26 C8 110.2(5) . . ?
C28 C26 C27 106.3(5) . . ?
C29 C26 C27 107.3(6) . . ?
C8 C26 C27 112.4(5) . . ?
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 . . ?
C31 C30 C32 108.9(6) . . ?
C31 C30 C10 110.7(5) . . ?
C32 C30 C10 111.4(5) . . ?
C31 C30 C33 108.4(5) . . ?
C32 C30 C33 108.5(6) . . ?
C10 C30 C33 108.9(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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 104.9(13) . . ?
O3 C40' C41' 111.3(14) . . ?
C40 C41 C42 103.7(14) . . ?
C42' C41' C40' 105.8(14) . . ?
C41 C42 C43 97.1(12) . . ?
C41' C42' C43 104.9(13) . . ?
O3 C43 C42' 110.5(9) . . ?
O3 C43 C42 100.5(9) . . ?
C42' C43 C42 23.8(10) . . ?
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
Pr1 O2 2.232(4) . ?
Pr1 O1 2.249(4) . ?
Pr1 N3 2.391(4) . ?
Pr1 O3 2.575(4) . ?
Pr1 N2 2.657(4) . ?
Pr1 N1 2.664(4) . ?
Pr1 C14 2.927(5) . ?
Si1 N3 1.701(5) . ?
Si1 C35 1.871(8) . ?
Si1 C36 1.875(7) . ?
Si1 C34 1.875(7) . ?
Si2 N3 1.713(5) . ?
Si2 C39 1.866(7) . ?
Si2 C38 1.867(8) . ?
Si2 C37 1.877(7) . ?
O1 C1 1.329(6) . ?
O2 C7 1.340(6) . ?
O3 C43 1.449(11) . ?
O3 C40' 1.456(19) . ?
O3 C40 1.485(19) . ?
N1 C13 1.472(7) . ?
N1 C14 1.474(6) . ?
N1 C15 1.478(7) . ?
N2 C14 1.456(6) . ?
N2 C17 1.469(7) . ?
N2 C16 1.477(7) . ?
C1 C6 1.410(8) . ?
C1 C2 1.425(8) . ?
C2 C3 1.386(8) . ?
C2 C18 1.522(7) . ?
C3 C4 1.392(8) . ?
C3 H3 0.9400 . ?
C4 C5 1.386(8) . ?
C4 C22 1.534(8) . ?
C5 C6 1.405(8) . ?
C5 H5 0.9400 . ?
C6 C13 1.511(7) . ?
C7 C12 1.395(7) . ?
C7 C8 1.431(7) . ?
C8 C9 1.391(8) . ?
C8 C26 1.528(8) . ?
C9 C10 1.399(8) . ?
C9 H9 0.9400 . ?
C10 C11 1.379(8) . ?
C10 C30 1.536(8) . ?
C11 C12 1.398(7) . ?
C11 H11 0.9400 . ?
C12 C17 1.518(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.513(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C21 1.530(8) . ?
C18 C20 1.534(8) . ?
C18 C19 1.535(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 C24 1.522(8) . ?
C22 C25 1.532(8) . ?
C22 C23 1.533(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 C28 1.520(9) . ?
C26 C29 1.524(9) . ?
C26 C27 1.534(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 C31 1.531(9) . ?
C30 C32 1.535(9) . ?
C30 C33 1.541(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 C41 1.512(16) . ?
C40' C41' 1.49(2) . ?
C41 C42 1.520(16) . ?
C41' C42' 1.493(16) . ?
C42 C43 1.542(15) . ?
C42' C43 1.514(15) . ?
