#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:24:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179749 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/45/7004530.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_7004530
loop_
_publ_author_name
'Zi, Guofu'
'Wang, Qiuwen'
'Xiang, Li'
'Song, Haibin'
_publ_section_title
;
 Lanthanide and group 4 metal complexes with new chiral biaryl-based
 NNO-donor ligands
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              5930
_journal_page_last               5944
_journal_paper_doi               10.1039/b808238c
_journal_year                    2008
_chemical_formula_moiety         'C70 H84 N5 O2 Si2 Y'
_chemical_formula_sum            'C70 H84 N5 O2 Si2 Y'
_chemical_formula_weight         1172.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.787(3)
_cell_length_b                   13.395(3)
_cell_length_c                   40.333(10)
_cell_measurement_reflns_used    15160
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      1.6
_cell_volume                     6368(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        crystalclear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            57268
_diffrn_reflns_theta_full        27.83
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.8562
_exptl_absorpt_correction_T_min  0.8098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         15076
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0520
_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)+(0.0108P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                13701
_reflns_number_total             15076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808238c.txt
_cod_data_source_block           8
_cod_database_code               7004530
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
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 0.84920(2) 0.92394(2) 0.363217(6) 0.01702(6) Uani 1 1 d . . .
Si1 Si 0.92686(8) 0.77572(7) 0.29803(2) 0.0246(2) Uani 1 1 d . . .
Si2 Si 1.11792(7) 0.84359(6) 0.34154(2) 0.02308(19) Uani 1 1 d . . .
N1 N 0.86514(19) 1.08611(17) 0.39096(5) 0.0188(5) Uani 1 1 d . . .
N2 N 0.93660(19) 0.90406(17) 0.41584(5) 0.0212(5) Uani 1 1 d . . .
N3 N 0.7297(2) 0.78403(17) 0.38252(5) 0.0185(5) Uani 1 1 d . . .
N4 N 0.6546(2) 0.96501(16) 0.35629(5) 0.0216(5) Uani 1 1 d . . .
N5 N 0.97571(19) 0.83992(17) 0.33195(5) 0.0198(5) Uani 1 1 d . . .
O1 O 0.85102(17) 1.04700(13) 0.31655(4) 0.0199(4) Uani 1 1 d . . .
O2 O 0.49874(17) 0.56822(18) 0.41045(5) 0.0358(5) Uani 1 1 d . . .
C1 C 0.8503(3) 1.2259(2) 0.35255(6) 0.0196(6) Uani 1 1 d . . .
C2 C 0.8106(2) 1.1768(2) 0.38066(6) 0.0185(6) Uani 1 1 d . . .
C3 C 0.7159(3) 1.2118(2) 0.39717(7) 0.0240(7) Uani 1 1 d . . .
H3 H 0.6890 1.1783 0.4164 0.029 Uiso 1 1 calc R . .
C4 C 0.6606(3) 1.2956(2) 0.38558(7) 0.0252(6) Uani 1 1 d . . .
H4 H 0.5963 1.3199 0.3973 0.030 Uiso 1 1 calc R . .
C5 C 0.6963(2) 1.3452(2) 0.35733(7) 0.0228(6) Uani 1 1 d . . .
C6 C 0.7920(2) 1.3103(2) 0.34036(7) 0.0214(6) Uani 1 1 d . . .
C7 C 0.8310(3) 1.3601(2) 0.30836(6) 0.0264(7) Uani 1 1 d . . .
H7A H 0.9003 1.3995 0.3129 0.032 Uiso 1 1 calc R . .
H7B H 0.8510 1.3077 0.2921 0.032 Uiso 1 1 calc R . .
C8 C 0.7417(2) 1.4282(2) 0.29331(7) 0.0290(7) Uani 1 1 d . . .
H8A H 0.7762 1.4684 0.2753 0.035 Uiso 1 1 calc R . .
H8B H 0.6802 1.3874 0.2835 0.035 Uiso 1 1 calc R . .
C9 C 0.6928(3) 1.4971(2) 0.31947(7) 0.0286(7) Uani 1 1 d . . .
H9A H 0.6399 1.5451 0.3090 0.034 Uiso 1 1 calc R . .
H9B H 0.7546 1.5354 0.3302 0.034 Uiso 1 1 calc R . .
C10 C 0.6301(2) 1.4356(2) 0.34544(7) 0.0302(7) Uani 1 1 d . . .
H10A H 0.6129 1.4788 0.3647 0.036 Uiso 1 1 calc R . .
H10B H 0.5570 1.4129 0.3360 0.036 Uiso 1 1 calc R . .
C11 C 0.9553(2) 1.1900(2) 0.33549(6) 0.0183(6) Uani 1 1 d . . .
C12 C 0.9510(2) 1.1045(2) 0.31601(7) 0.0194(6) Uani 1 1 d . . .
C13 C 1.0424(2) 1.0724(2) 0.29731(6) 0.0226(6) Uani 1 1 d . . .
H13 H 1.0364 1.0151 0.2835 0.027 Uiso 1 1 calc R . .
C14 C 1.1420(3) 1.1252(2) 0.29914(6) 0.0232(6) Uani 1 1 d . . .
H14 H 1.2050 1.1044 0.2862 0.028 Uiso 1 1 calc R . .
C15 C 1.1528(3) 1.2092(2) 0.31970(6) 0.0211(6) Uani 1 1 d . . .
C16 C 1.0594(2) 1.2415(2) 0.33786(7) 0.0198(6) Uani 1 1 d . . .
C17 C 1.0693(2) 1.3286(2) 0.36168(8) 0.0271(7) Uani 1 1 d . . .
H17A H 1.0721 1.3025 0.3846 0.033 Uiso 1 1 calc R . .
H17B H 1.0007 1.3708 0.3597 0.033 Uiso 1 1 calc R . .
C18 C 1.1736(3) 1.3926(2) 0.35553(9) 0.0379(9) Uani 1 1 d . . .
H18A H 1.1619 1.4334 0.3353 0.045 Uiso 1 1 calc R . .
H18B H 1.1847 1.4387 0.3745 0.045 Uiso 1 1 calc R . .
C19 C 1.2783(3) 1.3288(3) 0.35126(9) 0.0418(9) Uani 1 1 d . . .
H19A H 1.2894 1.2866 0.3712 0.050 Uiso 1 1 calc R . .
H19B H 1.3459 1.3719 0.3486 0.050 Uiso 1 1 calc R . .
C20 C 1.2645(3) 1.2631(2) 0.32083(8) 0.0286(7) Uani 1 1 d . . .
H20A H 1.2717 1.3050 0.3007 0.034 Uiso 1 1 calc R . .
H20B H 1.3266 1.2133 0.3204 0.034 Uiso 1 1 calc R . .
C21 C 0.9026(2) 1.0813(2) 0.42114(6) 0.0233(6) Uani 1 1 d . . .
H21 H 0.9016 1.1395 0.4346 0.028 Uiso 1 1 calc R . .
C22 C 0.9449(3) 0.9911(2) 0.43433(7) 0.0231(7) Uani 1 1 d . . .
C23 C 0.9980(3) 0.9720(3) 0.46450(8) 0.0338(8) Uani 1 1 d . . .
H23 H 1.0128 1.0189 0.4816 0.041 Uiso 1 1 calc R . .
C24 C 1.0250(3) 0.8715(3) 0.46470(8) 0.0346(8) Uani 1 1 d . . .
H24 H 1.0632 0.8361 0.4818 0.042 Uiso 1 1 calc R . .
C25 C 0.9851(3) 0.8325(2) 0.43483(7) 0.0265(7) Uani 1 1 d . . .
H25 H 0.9912 0.7643 0.4286 0.032 Uiso 1 1 calc R . .
C26 C 0.7788(3) 1.0649(3) 0.28812(7) 0.0312(8) Uani 1 1 d . . .
H26A H 0.7531 1.1345 0.2883 0.047 Uiso 1 1 calc R . .
H26B H 0.7130 1.0204 0.2891 0.047 Uiso 1 1 calc R . .
H26C H 0.8216 1.0521 0.2677 0.047 Uiso 1 1 calc R . .
C27 C 0.7066(2) 0.6477(2) 0.42430(6) 0.0204(6) Uani 1 1 d . . .
C28 C 0.7647(2) 0.6928(2) 0.39772(7) 0.0188(6) Uani 1 1 d . . .
C29 C 0.8647(3) 0.6497(2) 0.38613(6) 0.0228(6) Uani 1 1 d . . .
H29 H 0.9062 0.6814 0.3689 0.027 Uiso 1 1 calc R . .
C30 C 0.9040(2) 0.5618(2) 0.39942(7) 0.0241(7) Uani 1 1 d . . .
H30 H 0.9716 0.5330 0.3909 0.029 Uiso 1 1 calc R . .
C31 C 0.8472(3) 0.5142(2) 0.42502(6) 0.0221(6) Uani 1 1 d . . .
C32 C 0.7490(2) 0.5577(2) 0.43778(6) 0.0220(7) Uani 1 1 d . . .
C33 C 0.6885(3) 0.5096(2) 0.46699(7) 0.0279(7) Uani 1 1 d . . .
H33A H 0.6057 0.5189 0.4644 0.034 Uiso 1 1 calc R . .
H33B H 0.7119 0.5438 0.4876 0.034 Uiso 1 1 calc R . .
C34 C 0.7139(3) 0.3978(2) 0.47027(7) 0.0317(8) Uani 1 1 d . . .
H34A H 0.6818 0.3726 0.4914 0.038 Uiso 1 1 calc R . .
H34B H 0.6771 0.3613 0.4518 0.038 Uiso 1 1 calc R . .
C35 C 0.8393(3) 0.3781(2) 0.46960(7) 0.0349(8) Uani 1 1 d . . .
H35A H 0.8531 0.3056 0.4722 0.042 Uiso 1 1 calc R . .
H35B H 0.8759 0.4128 0.4884 0.042 Uiso 1 1 calc R . .
C36 C 0.8920(3) 0.4142(2) 0.43714(7) 0.0297(7) Uani 1 1 d . . .
H36A H 0.9751 0.4195 0.4402 0.036 Uiso 1 1 calc R . .
H36B H 0.8779 0.3634 0.4198 0.036 Uiso 1 1 calc R . .
C37 C 0.5996(3) 0.6936(2) 0.43823(7) 0.0229(7) Uani 1 1 d . . .
C38 C 0.4943(3) 0.6523(2) 0.42990(7) 0.0263(7) Uani 1 1 d . . .
C39 C 0.3939(3) 0.6970(3) 0.43978(8) 0.0350(8) Uani 1 1 d . . .
H39 H 0.3228 0.6692 0.4337 0.042 Uiso 1 1 calc R . .
C40 C 0.3992(3) 0.7825(3) 0.45862(9) 0.0438(10) Uani 1 1 d . A .
H40 H 0.3305 0.8142 0.4650 0.053 Uiso 1 1 calc R . .
C41 C 0.5013(3) 0.8240(2) 0.46865(9) 0.0412(9) Uani 1 1 d D . .
C42 C 0.6039(3) 0.7795(2) 0.45839(7) 0.0264(7) Uani 1 1 d D A .
C43 C 0.7182(6) 0.8152(7) 0.4703(2) 0.029(2) Uani 0.632(6) 1 d PDU A 1
H43A H 0.7636 0.8398 0.4513 0.035 Uiso 0.632(6) 1 calc PR A 1
H43B H 0.7599 0.7597 0.4809 0.035 Uiso 0.632(6) 1 calc PR A 1
C44 C 0.6986(8) 0.9003(7) 0.4954(2) 0.038(2) Uani 0.632(6) 1 d PDU A 1
H44A H 0.6786 0.8702 0.5171 0.046 Uiso 0.632(6) 1 calc PR A 1
H44B H 0.7709 0.9368 0.4984 0.046 Uiso 0.632(6) 1 calc PR A 1
C45 C 0.6056(4) 0.9763(4) 0.48610(15) 0.0473(19) Uani 0.632(6) 1 d PDU A 1
H45A H 0.6051 1.0320 0.5022 0.057 Uiso 0.632(6) 1 calc PR A 1
H45B H 0.6207 1.0040 0.4638 0.057 Uiso 0.632(6) 1 calc PR A 1
C46 C 0.4903(6) 0.9228(5) 0.48640(19) 0.0404(18) Uani 0.632(6) 1 d PDU A 1
H46A H 0.4655 0.9115 0.5096 0.048 Uiso 0.632(6) 1 calc PR A 1
H46B H 0.4326 0.9646 0.4752 0.048 Uiso 0.632(6) 1 calc PR A 1
C43' C 0.7127(10) 0.8320(11) 0.4654(4) 0.020(4) Uani 0.368(6) 1 d PDU A 2
H43C H 0.7394 0.8594 0.4440 0.024 Uiso 0.368(6) 1 calc PR A 2
H43D H 0.7679 0.7798 0.4719 0.024 Uiso 0.368(6) 1 calc PR A 2
C44' C 0.7246(13) 0.9167(13) 0.4911(4) 0.036(4) Uani 0.368(6) 1 d PDU A 2
H44C H 0.7996 0.9125 0.5020 0.043 Uiso 0.368(6) 1 calc PR A 2
H44D H 0.7194 0.9822 0.4798 0.043 Uiso 0.368(6) 1 calc PR A 2
C45' C 0.6302(7) 0.9082(7) 0.5172(2) 0.038(3) Uani 0.368(6) 1 d PDU A 2
H45C H 0.6295 0.9675 0.5318 0.045 Uiso 0.368(6) 1 calc PR A 2
H45D H 0.6407 0.8477 0.5310 0.045 Uiso 0.368(6) 1 calc PR A 2
C46' C 0.5188(10) 0.9015(8) 0.4970(3) 0.043(4) Uani 0.368(6) 1 d PDU A 2
H46C H 0.5060 0.9682 0.4871 0.052 Uiso 0.368(6) 1 calc PR A 2
H46D H 0.4568 0.8906 0.5132 0.052 Uiso 0.368(6) 1 calc PR A 2
C47 C 0.6226(2) 0.7970(2) 0.37616(6) 0.0234(7) Uani 1 1 d . . .
H47 H 0.5713 0.7434 0.3800 0.028 Uiso 1 1 calc R . .
C48 C 0.5800(2) 0.8881(2) 0.36373(7) 0.0230(6) Uani 1 1 d . . .
C49 C 0.4688(2) 0.9195(3) 0.35974(8) 0.0362(8) Uani 1 1 d . . .
H49 H 0.4025 0.8805 0.3631 0.043 Uiso 1 1 calc R . .
C50 C 0.4727(3) 1.0188(2) 0.34995(8) 0.0344(8) Uani 1 1 d . . .
H50 H 0.4100 1.0614 0.3455 0.041 Uiso 1 1 calc R . .
C51 C 0.5872(3) 1.0433(2) 0.34800(7) 0.0263(7) Uani 1 1 d . . .
H51 H 0.6149 1.1070 0.3416 0.032 Uiso 1 1 calc R . .
C52 C 0.3937(3) 0.5207(3) 0.40298(9) 0.0470(10) Uani 1 1 d . . .
H52A H 0.3543 0.5039 0.4237 0.070 Uiso 1 1 calc R . .
H52B H 0.4081 0.4594 0.3903 0.070 Uiso 1 1 calc R . .
H52C H 0.3463 0.5658 0.3898 0.070 Uiso 1 1 calc R . .
C53 C 0.9594(3) 0.8364(2) 0.25698(7) 0.0335(8) Uani 1 1 d . . .
H53A H 0.9137 0.8971 0.2546 0.050 Uiso 1 1 calc R . .
H53B H 0.9413 0.7900 0.2390 0.050 Uiso 1 1 calc R . .
H53C H 1.0401 0.8538 0.2561 0.050 Uiso 1 1 calc R . .
C54 C 0.7677(3) 0.7678(2) 0.29908(7) 0.0313(8) Uani 1 1 d . . .
H54A H 0.7443 0.7212 0.3165 0.047 Uiso 1 1 calc R . .
H54B H 0.7398 0.7440 0.2776 0.047 Uiso 1 1 calc R . .
H54C H 0.7360 0.8340 0.3037 0.047 Uiso 1 1 calc R . .
C55 C 0.9826(3) 0.6443(2) 0.29541(8) 0.0365(8) Uani 1 1 d . . .
H55A H 1.0645 0.6459 0.2912 0.055 Uiso 1 1 calc R . .
H55B H 0.9444 0.6090 0.2773 0.055 Uiso 1 1 calc R . .
H55C H 0.9680 0.6096 0.3164 0.055 Uiso 1 1 calc R . .
C56 C 1.2137(3) 0.8515(2) 0.30441(7) 0.0296(7) Uani 1 1 d . . .
H56A H 1.2015 0.7931 0.2902 0.044 Uiso 1 1 calc R . .
H56B H 1.2930 0.8530 0.3117 0.044 Uiso 1 1 calc R . .
H56C H 1.1967 0.9124 0.2919 0.044 Uiso 1 1 calc R . .
C57 C 1.1677(3) 0.7289(2) 0.36442(8) 0.0316(7) Uani 1 1 d . . .
H57A H 1.1244 0.7218 0.3850 0.047 Uiso 1 1 calc R . .
H57B H 1.2485 0.7356 0.3696 0.047 Uiso 1 1 calc R . .
H57C H 1.1559 0.6699 0.3505 0.047 Uiso 1 1 calc R . .
C58 C 1.1515(3) 0.9544(2) 0.36882(6) 0.0276(7) Uani 1 1 d . . .
H58A H 1.1010 1.0100 0.3631 0.041 Uiso 1 1 calc R . .
H58B H 1.2305 0.9747 0.3653 0.041 Uiso 1 1 calc R . .
H58C H 1.1404 0.9361 0.3921 0.041 Uiso 1 1 calc R . .
C59 C 0.1125(4) 0.4741(4) 0.78890(13) 0.0737(16) Uani 1 1 d . . .
H59 H 0.1591 0.5115 0.8036 0.088 Uiso 1 1 calc R . .
C60 C 0.0600(4) 0.5204(4) 0.76437(14) 0.0733(15) Uani 1 1 d . . .
H60 H 0.0683 0.5906 0.7620 0.088 Uiso 1 1 calc R . .
C61 C -0.0056(4) 0.4691(6) 0.74251(12) 0.089(2) Uani 1 1 d . . .
H61 H -0.0420 0.5024 0.7246 0.107 Uiso 1 1 calc R . .
C62 C -0.0183(4) 0.3659(5) 0.74695(14) 0.087(2) Uani 1 1 d . . .
H62 H -0.0645 0.3282 0.7322 0.104 Uiso 1 1 calc R . .
C63 C 0.0363(4) 0.3201(4) 0.77264(15) 0.0838(18) Uani 1 1 d . . .
H63 H 0.0288 0.2501 0.7759 0.101 Uiso 1 1 calc R . .
C64 C 0.1017(4) 0.3755(4) 0.79356(13) 0.0762(16) Uani 1 1 d . . .
H64 H 0.1397 0.3442 0.8115 0.091 Uiso 1 1 calc R . .
C65 C 0.1977(4) 0.2493(5) 0.44968(13) 0.0763(16) Uani 1 1 d . . .
H65 H 0.1200 0.2658 0.4527 0.092 Uiso 1 1 calc R . .
C66 C 0.2812(7) 0.3127(4) 0.46119(13) 0.0842(18) Uani 1 1 d . . .
H66 H 0.2622 0.3733 0.4721 0.101 Uiso 1 1 calc R . .
C67 C 0.3912(6) 0.2859(5) 0.45651(15) 0.094(2) Uani 1 1 d . . .
H67 H 0.4495 0.3292 0.4641 0.113 Uiso 1 1 calc R . .
C68 C 0.4202(5) 0.1990(6) 0.44136(17) 0.110(3) Uani 1 1 d . . .
H68 H 0.4974 0.1805 0.4386 0.132 Uiso 1 1 calc R . .
C69 C 0.3335(7) 0.1386(5) 0.43018(12) 0.097(2) Uani 1 1 d . . .
H69 H 0.3509 0.0774 0.4194 0.116 Uiso 1 1 calc R . .
C70 C 0.2262(6) 0.1653(5) 0.43440(12) 0.0793(17) Uani 1 1 d . . .
H70 H 0.1679 0.1230 0.4262 0.095 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
N5 Y1 N2 99.04(8) . . ?
N5 Y1 N4 133.53(8) . . ?
N2 Y1 N4 123.37(8) . . ?
N5 Y1 N1 130.34(8) . . ?
N2 Y1 N1 70.00(8) . . ?
N4 Y1 N1 85.55(7) . . ?
N5 Y1 N3 100.06(8) . . ?
N2 Y1 N3 83.13(8) . . ?
N4 Y1 N3 70.27(8) . . ?
N1 Y1 N3 124.91(7) . . ?
N5 Y1 O1 84.39(7) . . ?
N2 Y1 O1 137.96(7) . . ?
N4 Y1 O1 76.54(7) . . ?
N1 Y1 O1 76.05(6) . . ?
N3 Y1 O1 137.89(7) . . ?
N5 Y1 Si1 26.21(6) . . ?
N2 Y1 Si1 120.40(6) . . ?
N4 Y1 Si1 107.62(5) . . ?
N1 Y1 Si1 147.69(5) . . ?
N3 Y1 Si1 87.39(6) . . ?
O1 Y1 Si1 78.57(5) . . ?
N5 Si1 C54 110.22(13) . . ?
N5 Si1 C55 113.36(14) . . ?
C54 Si1 C55 107.27(16) . . ?
N5 Si1 C53 114.59(13) . . ?
C54 Si1 C53 104.32(15) . . ?
C55 Si1 C53 106.45(15) . . ?
N5 Si1 Y1 35.47(8) . . ?
C54 Si1 Y1 75.43(10) . . ?
C55 Si1 Y1 132.83(10) . . ?
C53 Si1 Y1 118.66(11) . . ?
N5 Si2 C56 114.08(13) . . ?
N5 Si2 C57 112.93(13) . . ?
C56 Si2 C57 104.43(14) . . ?
N5 Si2 C58 110.93(13) . . ?
C56 Si2 C58 107.11(14) . . ?
C57 Si2 C58 106.84(13) . . ?
C21 N1 C2 117.8(2) . . ?
C21 N1 Y1 114.3(2) . . ?
C2 N1 Y1 125.70(16) . . ?
C25 N2 C22 105.1(2) . . ?
C25 N2 Y1 140.2(2) . . ?
C22 N2 Y1 114.64(17) . . ?
C47 N3 C28 118.6(2) . . ?
C47 N3 Y1 112.98(19) . . ?
C28 N3 Y1 128.33(18) . . ?
C51 N4 C48 104.8(2) . . ?
C51 N4 Y1 140.6(2) . . ?
C48 N4 Y1 114.49(17) . . ?
Si1 N5 Si2 121.36(13) . . ?
Si1 N5 Y1 118.32(12) . . ?
Si2 N5 Y1 120.29(12) . . ?
C12 O1 C26 112.9(2) . . ?
C12 O1 Y1 112.28(15) . . ?
C26 O1 Y1 134.43(17) . . ?
C38 O2 C52 117.0(2) . . ?
C2 C1 C6 120.0(3) . . ?
C2 C1 C11 120.0(3) . . ?
C6 C1 C11 120.0(2) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 N1 120.6(2) . . ?
C1 C2 N1 119.1(2) . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.7(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 C10 119.1(3) . . ?
C6 C5 C10 121.7(3) . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C7 120.8(3) . . ?
C1 C6 C7 119.9(3) . . ?
C8 C7 C6 113.1(2) . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C7 110.5(2) . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 C10 109.5(2) . . ?
C8 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C5 C10 C9 113.5(2) . . ?
C5 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C5 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C16 118.2(3) . . ?
C12 C11 C1 119.7(3) . . ?
C16 C11 C1 122.1(2) . . ?
C13 C12 C11 122.4(3) . . ?
C13 C12 O1 119.3(2) . . ?
C11 C12 O1 118.2(2) . . ?
C14 C13 C12 118.4(3) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 121.5(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 C20 121.8(3) . . ?
C14 C15 C20 118.9(3) . . ?
C15 C16 C11 120.0(3) . . ?
C15 C16 C17 120.8(3) . . ?
C11 C16 C17 119.1(2) . . ?
C16 C17 C18 113.2(3) . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C17 111.1(3) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 109.4(3) . . ?
C18 C19 H19A 109.8 . . ?
C20 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C15 C20 C19 113.4(3) . . ?
C15 C20 H20A 108.9 . . ?
C19 C20 H20A 108.9 . . ?
C15 C20 H20B 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
N1 C21 C22 121.1(3) . . ?
N1 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
N2 C22 C23 110.3(3) . . ?
N2 C22 C21 119.5(2) . . ?
C23 C22 C21 130.2(3) . . ?
C24 C23 C22 106.7(3) . . ?
C24 C23 H23 126.7 . . ?
C22 C23 H23 126.7 . . ?
C23 C24 C25 106.4(3) . . ?
C23 C24 H24 126.8 . . ?
C25 C24 H24 126.8 . . ?
N2 C25 C24 111.5(3) . . ?
N2 C25 H25 124.3 . . ?
C24 C25 H25 124.3 . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 119.1(3) . . ?
C28 C27 C37 121.0(3) . . ?
C32 C27 C37 119.9(2) . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 N3 117.0(2) . . ?
C27 C28 N3 123.6(3) . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 121.5(3) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C32 119.0(3) . . ?
C30 C31 C36 118.5(3) . . ?
C32 C31 C36 122.5(3) . . ?
C31 C32 C27 120.5(3) . . ?
C31 C32 C33 119.9(3) . . ?
C27 C32 C33 119.6(3) . . ?
C32 C33 C34 112.9(2) . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C35 C34 C33 111.2(3) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 111.1(3) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C31 C36 C35 114.4(3) . . ?
C31 C36 H36A 108.7 . . ?
C35 C36 H36A 108.7 . . ?
C31 C36 H36B 108.7 . . ?
C35 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C38 C37 C42 119.5(3) . . ?
C38 C37 C27 119.4(3) . . ?
C42 C37 C27 121.1(3) . . ?
O2 C38 C39 123.4(3) . . ?
O2 C38 C37 115.3(3) . . ?
C39 C38 C37 121.2(3) . . ?
C40 C39 C38 118.7(3) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C39 C40 C41 122.4(3) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C40 C41 C42 119.3(3) . . ?
C40 C41 C46 114.6(4) . . ?
C42 C41 C46 125.7(4) . . ?
C40 C41 C46' 126.6(5) . . ?
C42 C41 C46' 112.6(5) . . ?
C46 C41 C46' 23.0(5) . . ?
C37 C42 C41 118.9(3) . . ?
C37 C42 C43' 121.7(7) . . ?
C41 C42 C43' 118.9(7) . . ?
C37 C42 C43 118.3(4) . . ?
C41 C42 C43 122.6(4) . . ?
C43' C42 C43 11.7(9) . . ?
C42 C43 C44 108.0(7) . . ?
C42 C43 H43A 110.1 . . ?
C44 C43 H43A 110.1 . . ?
C42 C43 H43B 110.1 . . ?
C44 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
C45 C44 C43 115.7(7) . . ?
C45 C44 H44A 108.4 . . ?
C43 C44 H44A 108.4 . . ?
C45 C44 H44B 108.4 . . ?
C43 C44 H44B 108.4 . . ?
H44A C44 H44B 107.4 . . ?
C46 C45 C44 108.6(6) . . ?
C46 C45 H45A 110.0 . . ?
C44 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
C44 C45 H45B 110.0 . . ?
H45A C45 H45B 108.4 . . ?
C41 C46 C45 109.2(5) . . ?
C41 C46 H46A 109.8 . . ?
C45 C46 H46A 109.8 . . ?
C41 C46 H46B 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
C42 C43' C44' 123.6(13) . . ?
C42 C43' H43C 106.4 . . ?
C44' C43' H43C 106.4 . . ?
C42 C43' H43D 106.4 . . ?
C44' C43' H43D 106.4 . . ?
H43C C43' H43D 106.5 . . ?
C45' C44' C43' 109.8(12) . . ?
C45' C44' H44C 109.7 . . ?
C43' C44' H44C 109.7 . . ?
C45' C44' H44D 109.7 . . ?
C43' C44' H44D 109.7 . . ?
H44C C44' H44D 108.2 . . ?
C44' C45' C46' 104.9(10) . . ?
C44' C45' H45C 110.8 . . ?
C46' C45' H45C 110.8 . . ?
C44' C45' H45D 110.8 . . ?
C46' C45' H45D 110.8 . . ?
H45C C45' H45D 108.8 . . ?
C45' C46' C41 122.5(8) . . ?
C45' C46' H46C 106.7 . . ?
C41 C46' H46C 106.7 . . ?
C45' C46' H46D 106.7 . . ?
C41 C46' H46D 106.7 . . ?
H46C C46' H46D 106.6 . . ?
N3 C47 C48 122.0(3) . . ?
N3 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C49 C48 N4 110.4(3) . . ?
C49 C48 C47 129.7(3) . . ?
N4 C48 C47 119.6(2) . . ?
C48 C49 C50 107.0(3) . . ?
C48 C49 H49 126.5 . . ?
C50 C49 H49 126.5 . . ?
C49 C50 C51 105.9(3) . . ?
C49 C50 H50 127.1 . . ?
C51 C50 H50 127.1 . . ?
N4 C51 C50 111.9(3) . . ?
N4 C51 H51 124.1 . . ?
C50 C51 H51 124.1 . . ?
O2 C52 H52A 109.5 . . ?
O2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si1 C53 H53A 109.5 . . ?
Si1 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si1 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si1 C54 H54A 109.5 . . ?
Si1 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si1 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si1 C55 H55A 109.5 . . ?
Si1 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si1 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si2 C56 H56A 109.5 . . ?
Si2 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si2 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si2 C57 H57A 109.5 . . ?
Si2 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si2 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si2 C58 H58A 109.5 . . ?
Si2 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si2 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C64 121.5(5) . . ?
C60 C59 H59 119.2 . . ?
C64 C59 H59 119.2 . . ?
C59 C60 C61 121.0(5) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 H60 119.5 . . ?
C60 C61 C62 118.4(5) . . ?
C60 C61 H61 120.8 . . ?
C62 C61 H61 120.8 . . ?
C63 C62 C61 119.3(5) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C64 C63 C62 119.4(5) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C59 C64 C63 120.3(5) . . ?
C59 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C70 C65 C66 119.9(5) . . ?
C70 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C67 C66 C65 118.1(5) . . ?
C67 C66 H66 120.9 . . ?
C65 C66 H66 120.9 . . ?
C66 C67 C68 121.9(6) . . ?
C66 C67 H67 119.0 . . ?
C68 C67 H67 119.0 . . ?
C67 C68 C69 117.6(6) . . ?
C67 C68 H68 121.2 . . ?
C69 C68 H68 121.2 . . ?
C70 C69 C68 120.4(6) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C65 C70 C69 122.0(6) . . ?
C65 C70 H70 119.0 . . ?
C69 C70 H70 119.0 . . ?
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 N5 2.254(2) . ?
Y1 N2 2.374(2) . ?
Y1 N4 2.375(3) . ?
Y1 N1 2.451(2) . ?
Y1 N3 2.470(2) . ?
Y1 O1 2.5022(17) . ?
Y1 Si1 3.4192(10) . ?
Si1 N5 1.715(2) . ?
Si1 C54 1.880(3) . ?
Si1 C55 1.882(3) . ?
Si1 C53 1.884(3) . ?
Si2 N5 1.721(2) . ?
Si2 C56 1.878(3) . ?
Si2 C57 1.885(3) . ?
Si2 C58 1.890(3) . ?
N1 C21 1.296(3) . ?
N1 C2 1.436(3) . ?
N2 C25 1.354(3) . ?
N2 C22 1.387(3) . ?
N3 C47 1.301(4) . ?
N3 C28 1.428(3) . ?
N4 C51 1.357(3) . ?
N4 C48 1.387(3) . ?
O1 C12 1.407(3) . ?
O1 C26 1.448(3) . ?
O2 C38 1.374(4) . ?
O2 C52 1.425(4) . ?
C1 C2 1.392(3) . ?
C1 C6 1.411(4) . ?
C1 C11 1.496(4) . ?
C2 C3 1.382(4) . ?
C3 C4 1.380(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(4) . ?
C5 C10 1.519(4) . ?
C6 C7 1.523(4) . ?
C7 C8 1.519(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.516(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.524(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.390(4) . ?
C11 C16 1.411(4) . ?
C12 C13 1.384(4) . ?
C13 C14 1.372(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(4) . ?
C15 C20 1.502(4) . ?
C16 C17 1.515(4) . ?
C17 C18 1.520(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.512(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.519(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.411(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(4) . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.408(4) . ?
C27 C32 1.415(4) . ?
C27 C37 1.511(4) . ?
C28 C29 1.394(4) . ?
C29 C30 1.375(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(4) . ?
C31 C36 1.521(4) . ?
C32 C33 1.520(4) . ?
C33 C34 1.533(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.501(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.527(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.399(4) . ?
C37 C42 1.410(4) . ?
C38 C39 1.385(4) . ?
C39 C40 1.376(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.386(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.411(4) . ?
C41 C46 1.510(6) . ?
C41 C46' 1.557(8) . ?
C42 C43' 1.490(9) . ?
C42 C43 1.508(6) . ?
C43 C44 1.543(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.542(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.536(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C43' C44' 1.543(9) . ?
C43' H43C 0.9900 . ?
C43' H43D 0.9900 . ?
C44' C45' 1.537(9) . ?
C44' H44C 0.9900 . ?
C44' H44D 0.9900 . ?
C45' C46' 1.548(8) . ?
C45' H45C 0.9900 . ?
C45' H45D 0.9900 . ?
C46' H46C 0.9900 . ?
C46' H46D 0.9900 . ?
C47 C48 1.412(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.386(4) . ?
C49 C50 1.389(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.322(6) . ?
C59 C64 1.339(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.359(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.402(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.366(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.363(6) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.326(7) . ?
C65 C66 1.380(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.358(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.358(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.379(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.326(8) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Y1 Si1 N5 -38.78(15) . . . . ?
N4 Y1 Si1 N5 172.41(15) . . . . ?
N1 Y1 Si1 N5 61.93(17) . . . . ?
N3 Y1 Si1 N5 -119.25(15) . . . . ?
O1 Y1 Si1 N5 100.67(14) . . . . ?
N5 Y1 Si1 C54 168.54(18) . . . . ?
N2 Y1 Si1 C54 129.76(13) . . . . ?
N4 Y1 Si1 C54 -19.05(12) . . . . ?
N1 Y1 Si1 C54 -129.53(14) . . . . ?
N3 Y1 Si1 C54 49.29(12) . . . . ?
O1 Y1 Si1 C54 -90.79(12) . . . . ?
N5 Y1 Si1 C55 68.3(2) . . . . ?
N2 Y1 Si1 C55 29.55(17) . . . . ?
N4 Y1 Si1 C55 -119.26(16) . . . . ?
N1 Y1 Si1 C55 130.26(18) . . . . ?
N3 Y1 Si1 C55 -50.92(16) . . . . ?
O1 Y1 Si1 C55 169.00(16) . . . . ?
N5 Y1 Si1 C53 -92.87(18) . . . . ?
N2 Y1 Si1 C53 -131.65(14) . . . . ?
N4 Y1 Si1 C53 79.54(13) . . . . ?
N1 Y1 Si1 C53 -30.94(16) . . . . ?
N3 Y1 Si1 C53 147.88(13) . . . . ?
O1 Y1 Si1 C53 7.80(13) . . . . ?
N5 Y1 N1 C21 -90.8(2) . . . . ?
N2 Y1 N1 C21 -5.92(19) . . . . ?
N4 Y1 N1 C21 122.1(2) . . . . ?
N3 Y1 N1 C21 59.9(2) . . . . ?
O1 Y1 N1 C21 -160.7(2) . . . . ?
Si1 Y1 N1 C21 -121.51(18) . . . . ?
N5 Y1 N1 C2 106.8(2) . . . . ?
N2 Y1 N1 C2 -168.4(2) . . . . ?
N4 Y1 N1 C2 -40.4(2) . . . . ?
N3 Y1 N1 C2 -102.5(2) . . . . ?
O1 Y1 N1 C2 36.85(19) . . . . ?
Si1 Y1 N1 C2 76.0(2) . . . . ?
N5 Y1 N2 C25 -46.2(3) . . . . ?
N4 Y1 N2 C25 113.8(3) . . . . ?
N1 Y1 N2 C25 -176.0(3) . . . . ?
N3 Y1 N2 C25 52.9(3) . . . . ?
O1 Y1 N2 C25 -137.9(3) . . . . ?
Si1 Y1 N2 C25 -30.0(3) . . . . ?
N5 Y1 N2 C22 132.7(2) . . . . ?
N4 Y1 N2 C22 -67.3(2) . . . . ?
N1 Y1 N2 C22 2.91(19) . . . . ?
N3 Y1 N2 C22 -128.2(2) . . . . ?
O1 Y1 N2 C22 41.0(2) . . . . ?
Si1 Y1 N2 C22 148.93(18) . . . . ?
N5 Y1 N3 C47 -125.8(2) . . . . ?
N2 Y1 N3 C47 136.2(2) . . . . ?
N4 Y1 N3 C47 6.98(19) . . . . ?
N1 Y1 N3 C47 76.4(2) . . . . ?
O1 Y1 N3 C47 -33.0(2) . . . . ?
Si1 Y1 N3 C47 -102.78(19) . . . . ?
N5 Y1 N3 C28 51.0(2) . . . . ?
N2 Y1 N3 C28 -47.0(2) . . . . ?
N4 Y1 N3 C28 -176.2(2) . . . . ?
N1 Y1 N3 C28 -106.8(2) . . . . ?
O1 Y1 N3 C28 143.76(19) . . . . ?
Si1 Y1 N3 C28 74.0(2) . . . . ?
N5 Y1 N4 C51 -102.9(3) . . . . ?
N2 Y1 N4 C51 104.8(3) . . . . ?
N1 Y1 N4 C51 42.4(3) . . . . ?
N3 Y1 N4 C51 172.0(3) . . . . ?
O1 Y1 N4 C51 -34.3(3) . . . . ?
Si1 Y1 N4 C51 -107.5(3) . . . . ?
N5 Y1 N4 C48 79.9(2) . . . . ?
N2 Y1 N4 C48 -72.4(2) . . . . ?
N1 Y1 N4 C48 -134.88(19) . . . . ?
N3 Y1 N4 C48 -5.26(18) . . . . ?
O1 Y1 N4 C48 148.4(2) . . . . ?
Si1 Y1 N4 C48 75.26(19) . . . . ?
C54 Si1 N5 Si2 169.91(16) . . . . ?
C55 Si1 N5 Si2 49.7(2) . . . . ?
C53 Si1 N5 Si2 -72.8(2) . . . . ?
Y1 Si1 N5 Si2 -178.3(2) . . . . ?
C54 Si1 N5 Y1 -11.82(19) . . . . ?
C55 Si1 N5 Y1 -132.07(14) . . . . ?
C53 Si1 N5 Y1 105.47(16) . . . . ?
C56 Si2 N5 Si1 37.5(2) . . . . ?
C57 Si2 N5 Si1 -81.49(19) . . . . ?
C58 Si2 N5 Si1 158.60(15) . . . . ?
C56 Si2 N5 Y1 -140.69(14) . . . . ?
C57 Si2 N5 Y1 100.28(16) . . . . ?
C58 Si2 N5 Y1 -19.63(17) . . . . ?
N2 Y1 N5 Si1 146.84(13) . . . . ?
N4 Y1 N5 Si1 -10.00(19) . . . . ?
N1 Y1 N5 Si1 -141.78(11) . . . . ?
N3 Y1 N5 Si1 62.28(14) . . . . ?
O1 Y1 N5 Si1 -75.43(13) . . . . ?
N2 Y1 N5 Si2 -34.87(15) . . . . ?
N4 Y1 N5 Si2 168.28(11) . . . . ?
N1 Y1 N5 Si2 36.50(18) . . . . ?
N3 Y1 N5 Si2 -119.44(13) . . . . ?
O1 Y1 N5 Si2 102.86(14) . . . . ?
Si1 Y1 N5 Si2 178.3(2) . . . . ?
N5 Y1 O1 C12 -74.11(17) . . . . ?
N2 Y1 O1 C12 23.2(2) . . . . ?
N4 Y1 O1 C12 148.58(17) . . . . ?
N1 Y1 O1 C12 59.88(16) . . . . ?
N3 Y1 O1 C12 -172.92(16) . . . . ?
Si1 Y1 O1 C12 -99.96(16) . . . . ?
N5 Y1 O1 C26 97.8(2) . . . . ?
N2 Y1 O1 C26 -164.9(2) . . . . ?
N4 Y1 O1 C26 -39.5(2) . . . . ?
N1 Y1 O1 C26 -128.2(2) . . . . ?
N3 Y1 O1 C26 -1.0(3) . . . . ?
Si1 Y1 O1 C26 72.0(2) . . . . ?
C6 C1 C2 C3 -1.6(4) . . . . ?
C11 C1 C2 C3 177.8(3) . . . . ?
C6 C1 C2 N1 174.5(2) . . . . ?
C11 C1 C2 N1 -6.1(4) . . . . ?
C21 N1 C2 C3 -58.5(4) . . . . ?
Y1 N1 C2 C3 103.4(3) . . . . ?
C21 N1 C2 C1 125.4(3) . . . . ?
Y1 N1 C2 C1 -72.7(3) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
N1 C2 C3 C4 -175.9(3) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C3 C4 C5 C10 178.6(3) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C10 C5 C6 C1 180.0(3) . . . . ?
C4 C5 C6 C7 177.3(3) . . . . ?
C10 C5 C6 C7 -2.3(4) . . . . ?
C2 C1 C6 C5 1.7(4) . . . . ?
C11 C1 C6 C5 -177.7(3) . . . . ?
C2 C1 C6 C7 -176.1(3) . . . . ?
C11 C1 C6 C7 4.6(4) . . . . ?
C5 C6 C7 C8 -14.9(4) . . . . ?
C1 C6 C7 C8 162.8(3) . . . . ?
C6 C7 C8 C9 48.0(4) . . . . ?
C7 C8 C9 C10 -64.5(3) . . . . ?
C4 C5 C10 C9 166.3(3) . . . . ?
C6 C5 C10 C9 -14.1(4) . . . . ?
C8 C9 C10 C5 46.5(3) . . . . ?
C2 C1 C11 C12 75.4(3) . . . . ?
C6 C1 C11 C12 -105.2(3) . . . . ?
C2 C1 C11 C16 -106.0(3) . . . . ?
C6 C1 C11 C16 73.3(4) . . . . ?
C16 C11 C12 C13 -4.4(4) . . . . ?
C1 C11 C12 C13 174.2(2) . . . . ?
C16 C11 C12 O1 173.1(2) . . . . ?
C1 C11 C12 O1 -8.3(4) . . . . ?
C26 O1 C12 C13 -81.9(3) . . . . ?
Y1 O1 C12 C13 91.8(2) . . . . ?
C26 O1 C12 C11 100.5(3) . . . . ?
Y1 O1 C12 C11 -85.7(2) . . . . ?
C11 C12 C13 C14 2.4(4) . . . . ?
O1 C12 C13 C14 -175.0(2) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C13 C14 C15 C16 -2.0(4) . . . . ?
C13 C14 C15 C20 179.4(3) . . . . ?
C14 C15 C16 C11 0.0(4) . . . . ?
C20 C15 C16 C11 178.5(3) . . . . ?
C14 C15 C16 C17 176.8(3) . . . . ?
C20 C15 C16 C17 -4.7(4) . . . . ?
C12 C11 C16 C15 3.1(4) . . . . ?
C1 C11 C16 C15 -175.5(2) . . . . ?
C12 C11 C16 C17 -173.8(2) . . . . ?
C1 C11 C16 C17 7.7(4) . . . . ?
C15 C16 C17 C18 17.8(4) . . . . ?
C11 C16 C17 C18 -165.4(3) . . . . ?
C16 C17 C18 C19 -46.9(4) . . . . ?
C17 C18 C19 C20 62.9(4) . . . . ?
C16 C15 C20 C19 20.5(4) . . . . ?
C14 C15 C20 C19 -161.0(3) . . . . ?
C18 C19 C20 C15 -48.7(4) . . . . ?
C2 N1 C21 C22 172.4(3) . . . . ?
Y1 N1 C21 C22 8.5(3) . . . . ?
C25 N2 C22 C23 -0.2(4) . . . . ?
Y1 N2 C22 C23 -179.4(2) . . . . ?
C25 N2 C22 C21 179.3(3) . . . . ?
Y1 N2 C22 C21 0.0(3) . . . . ?
N1 C21 C22 N2 -6.0(4) . . . . ?
N1 C21 C22 C23 173.3(3) . . . . ?
N2 C22 C23 C24 0.9(4) . . . . ?
C21 C22 C23 C24 -178.5(3) . . . . ?
C22 C23 C24 C25 -1.2(4) . . . . ?
C22 N2 C25 C24 -0.6(4) . . . . ?
Y1 N2 C25 C24 178.4(2) . . . . ?
C23 C24 C25 N2 1.2(4) . . . . ?
C32 C27 C28 C29 -2.3(4) . . . . ?
C37 C27 C28 C29 178.3(3) . . . . ?
C32 C27 C28 N3 -179.4(2) . . . . ?
C37 C27 C28 N3 1.2(4) . . . . ?
C47 N3 C28 C29 139.3(3) . . . . ?
Y1 N3 C28 C29 -37.3(3) . . . . ?
C47 N3 C28 C27 -43.5(4) . . . . ?
Y1 N3 C28 C27 139.9(2) . . . . ?
C27 C28 C29 C30 2.9(4) . . . . ?
N3 C28 C29 C30 -179.9(2) . . . . ?
C28 C29 C30 C31 -1.2(4) . . . . ?
C29 C30 C31 C32 -0.9(4) . . . . ?
C29 C30 C31 C36 176.6(3) . . . . ?
C30 C31 C32 C27 1.4(4) . . . . ?
C36 C31 C32 C27 -176.0(3) . . . . ?
C30 C31 C32 C33 -176.9(3) . . . . ?
C36 C31 C32 C33 5.7(4) . . . . ?
C28 C27 C32 C31 0.2(4) . . . . ?
C37 C27 C32 C31 179.6(3) . . . . ?
C28 C27 C32 C33 178.6(3) . . . . ?
C37 C27 C32 C33 -2.1(4) . . . . ?
C31 C32 C33 C34 -23.6(4) . . . . ?
C27 C32 C33 C34 158.1(3) . . . . ?
C32 C33 C34 C35 50.9(3) . . . . ?
C33 C34 C35 C36 -60.1(3) . . . . ?
C30 C31 C36 C35 168.2(3) . . . . ?
C32 C31 C36 C35 -14.4(4) . . . . ?
C34 C35 C36 C31 41.2(4) . . . . ?
C28 C27 C37 C38 102.8(3) . . . . ?
C32 C27 C37 C38 -76.5(4) . . . . ?
C28 C27 C37 C42 -74.7(4) . . . . ?
C32 C27 C37 C42 106.0(3) . . . . ?
C52 O2 C38 C39 -6.1(4) . . . . ?
C52 O2 C38 C37 176.5(3) . . . . ?
C42 C37 C38 O2 -179.4(3) . . . . ?
C27 C37 C38 O2 3.1(4) . . . . ?
C42 C37 C38 C39 3.1(4) . . . . ?
C27 C37 C38 C39 -174.4(3) . . . . ?
O2 C38 C39 C40 -178.5(3) . . . . ?
C37 C38 C39 C40 -1.2(5) . . . . ?
C38 C39 C40 C41 -1.5(5) . . . . ?
C39 C40 C41 C42 2.2(6) . . . . ?
C39 C40 C41 C46 174.5(4) . . . . ?
C39 C40 C41 C46' -162.6(7) . . . . ?
C38 C37 C42 C41 -2.4(4) . . . . ?
C27 C37 C42 C41 175.1(3) . . . . ?
C38 C37 C42 C43' -174.2(8) . . . . ?
C27 C37 C42 C43' 3.3(8) . . . . ?
C38 C37 C42 C43 172.9(5) . . . . ?
C27 C37 C42 C43 -9.6(6) . . . . ?
C40 C41 C42 C37 -0.2(5) . . . . ?
C46 C41 C42 C37 -171.6(5) . . . . ?
C46' C41 C42 C37 166.6(6) . . . . ?
C40 C41 C42 C43' 171.9(8) . . . . ?
C46 C41 C42 C43' 0.4(10) . . . . ?
C46' C41 C42 C43' -21.4(10) . . . . ?
C40 C41 C42 C43 -175.3(6) . . . . ?
C46 C41 C42 C43 13.3(8) . . . . ?
C46' C41 C42 C43 -8.5(8) . . . . ?
C37 C42 C43 C44 -172.4(5) . . . . ?
C41 C42 C43 C44 2.8(9) . . . . ?
C43' C42 C43 C44 78(5) . . . . ?
C42 C43 C44 C45 -42.0(10) . . . . ?
C43 C44 C45 C46 66.2(9) . . . . ?
C40 C41 C46 C45 -161.8(4) . . . . ?
C42 C41 C46 C45 10.0(8) . . . . ?
C46' C41 C46 C45 71.2(17) . . . . ?
C44 C45 C46 C41 -45.4(7) . . . . ?
C37 C42 C43' C44' -171.1(12) . . . . ?
C41 C42 C43' C44' 17.1(17) . . . . ?
C43 C42 C43' C44' -95(5) . . . . ?
C42 C43' C44' C45' 24(2) . . . . ?
C43' C44' C45' C46' -52.0(15) . . . . ?
C44' C45' C46' C41 52.5(14) . . . . ?
C40 C41 C46' C45' 151.1(8) . . . . ?
C42 C41 C46' C45' -14.4(13) . . . . ?
C46 C41 C46' C45' -144(3) . . . . ?
C28 N3 C47 C48 174.6(2) . . . . ?
Y1 N3 C47 C48 -8.2(3) . . . . ?
C51 N4 C48 C49 0.4(3) . . . . ?
Y1 N4 C48 C49 178.6(2) . . . . ?
C51 N4 C48 C47 -174.7(3) . . . . ?
Y1 N4 C48 C47 3.5(3) . . . . ?
N3 C47 C48 C49 -170.5(3) . . . . ?
N3 C47 C48 N4 3.5(4) . . . . ?
N4 C48 C49 C50 -0.8(4) . . . . ?
C47 C48 C49 C50 173.7(3) . . . . ?
C48 C49 C50 C51 0.8(4) . . . . ?
C48 N4 C51 C50 0.1(3) . . . . ?
Y1 N4 C51 C50 -177.3(2) . . . . ?
C49 C50 C51 N4 -0.5(4) . . . . ?
C64 C59 C60 C61 -1.2(8) . . . . ?
C59 C60 C61 C62 1.3(7) . . . . ?
C60 C61 C62 C63 -0.8(8) . . . . ?
C61 C62 C63 C64 0.3(8) . . . . ?
C60 C59 C64 C63 0.7(8) . . . . ?
C62 C63 C64 C59 -0.2(8) . . . . ?
C70 C65 C66 C67 -0.4(7) . . . . ?
C65 C66 C67 C68 -0.8(8) . . . . ?
C66 C67 C68 C69 1.1(9) . . . . ?
C67 C68 C69 C70 -0.3(8) . . . . ?
C66 C65 C70 C69 1.2(8) . . . . ?
C68 C69 C70 C65 -0.9(8) . . . . ?
