#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:52:11 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180521 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/90/7219095.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_7219095
loop_
_publ_author_name
'Cheng, Hao'
'Zhao, Bei'
'Yao, Yingming'
'Lu, Chengrong'
_publ_section_title
;
 Carboxylation of terminal alkynes with CO2catalyzed by bis(amidate)
 rare-earth metal amides
;
_journal_issue                   3
_journal_name_full               'Green Chem.'
_journal_page_first              1675
_journal_paper_doi               10.1039/C4GC02200A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C76 H124 N6 O6 Si4 Y2, 3(C4 H8 O)'
_chemical_formula_sum            'C88 H148 N6 O9 Si4 Y2'
_chemical_formula_weight         1724.30
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical    'Air-sensitive, Oxygen-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-07-31 deposited with the CCDC.
2014-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                109.27(7)
_cell_angle_beta                 106.002(4)
_cell_angle_gamma                98.57(2)
_cell_formula_units_Z            1
_cell_length_a                   13.74(2)
_cell_length_b                   14.00(4)
_cell_length_c                   15.31(3)
_cell_measurement_reflns_used    24292
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2577(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21029
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         9510
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0897
_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)+(0.1381P)²+1.2179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2305
_refine_ls_wR_factor_ref         0.2559
_reflns_number_gt                6486
_reflns_number_total             9510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4gc02200a2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7219093--7219095.cif.'
_cod_database_code               7219095
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.97686(4) 0.62016(5) 0.60118(4) 0.0399(2) Uani 1 1 d . . .
Si1 Si 1.07081(15) 0.60595(18) 0.81743(14) 0.0609(5) Uani 1 1 d . . .
Si2 Si 0.99551(17) 0.79964(17) 0.83773(15) 0.0662(6) Uani 1 1 d . . .
O1 O 0.8648(3) 0.6818(3) 0.5244(3) 0.0517(11) Uani 1 1 d . . .
O2 O 0.9046(3) 0.4411(3) 0.4673(3) 0.0465(10) Uani 1 1 d . . .
O3 O 1.0891(3) 0.7789(4) 0.6155(4) 0.0597(12) Uani 1 1 d . C .
N1 N 0.6845(4) 0.6172(4) 0.4871(4) 0.0522(13) Uani 1 1 d . . .
N2 N 0.8122(3) 0.4939(4) 0.5623(4) 0.0420(11) Uani 1 1 d . . .
N3 N 1.0180(4) 0.6870(4) 0.7670(4) 0.0496(13) Uani 1 1 d . . .
C1 C 0.7637(5) 0.6497(5) 0.4662(5) 0.0500(15) Uani 1 1 d . . .
C2 C 0.7436(5) 0.6570(5) 0.3683(5) 0.0506(16) Uani 1 1 d . . .
C3 C 0.8058(6) 0.7334(6) 0.3558(6) 0.067(2) Uani 1 1 d . . .
H3 H 0.8628 0.7823 0.4105 0.080 Uiso 1 1 calc R . .
C4 C 0.7873(6) 0.7410(7) 0.2651(6) 0.073(2) Uani 1 1 d . . .
H4 H 0.8313 0.7958 0.2602 0.088 Uiso 1 1 calc R . .
C5 C 0.7061(6) 0.6706(7) 0.1818(6) 0.070(2) Uani 1 1 d . A .
C6 C 0.6457(6) 0.5926(7) 0.1951(6) 0.079(2) Uani 1 1 d . . .
H6 H 0.5907 0.5418 0.1398 0.095 Uiso 1 1 calc R . .
C7 C 0.6618(5) 0.5850(6) 0.2859(5) 0.0632(19) Uani 1 1 d . . .
H7 H 0.6173 0.5311 0.2913 0.076 Uiso 1 1 calc R . .
C8 C 0.6858(8) 0.6752(8) 0.0813(7) 0.100(3) Uani 1 1 d D . .
C9 C 0.667(2) 0.5655(15) 0.0027(16) 0.122(7) Uiso 0.50 1 d PDU A 1
H9A H 0.7337 0.5475 0.0090 0.183 Uiso 0.50 1 calc PR A 1
H9B H 0.6368 0.5654 -0.0625 0.183 Uiso 0.50 1 calc PR A 1
H9C H 0.6198 0.5144 0.0122 0.183 Uiso 0.50 1 calc PR A 1
C10 C 0.7690(17) 0.7566(16) 0.0757(18) 0.106(6) Uiso 0.50 1 d PDU A 1
H10A H 0.7710 0.8263 0.1182 0.159 Uiso 0.50 1 calc PR A 1
H10B H 0.7515 0.7516 0.0082 0.159 Uiso 0.50 1 calc PR A 1
H10C H 0.8371 0.7434 0.0970 0.159 Uiso 0.50 1 calc PR A 1
C11 C 0.5729(14) 0.699(2) 0.0547(18) 0.110(6) Uiso 0.50 1 d PDU A 1
H11A H 0.5186 0.6351 0.0349 0.164 Uiso 0.50 1 calc PR A 1
H11B H 0.5624 0.7227 0.0010 0.164 Uiso 0.50 1 calc PR A 1
H11C H 0.5693 0.7525 0.1122 0.164 Uiso 0.50 1 calc PR A 1
C9A C 0.737(2) 0.5968(18) 0.0233(18) 0.122(7) Uiso 0.50 1 d PDU A 2
H9A1 H 0.8119 0.6177 0.0575 0.183 Uiso 0.50 1 calc PR A 2
H9A2 H 0.7220 0.5967 -0.0425 0.183 Uiso 0.50 1 calc PR A 2
H9A3 H 0.7076 0.5269 0.0184 0.183 Uiso 0.50 1 calc PR A 2
C10A C 0.7370(18) 0.7877(14) 0.0900(18) 0.103(6) Uiso 0.50 1 d PDU A 2
H10D H 0.7039 0.8377 0.1231 0.155 Uiso 0.50 1 calc PR A 2
H10E H 0.7273 0.7870 0.0246 0.155 Uiso 0.50 1 calc PR A 2
H10F H 0.8114 0.8079 0.1279 0.155 Uiso 0.50 1 calc PR A 2
C11A C 0.5746(14) 0.650(2) 0.0136(18) 0.125(7) Uiso 0.50 1 d PDU A 2
H11D H 0.5441 0.5745 -0.0140 0.187 Uiso 0.50 1 calc PR A 2
H11E H 0.5738 0.6734 -0.0394 0.187 Uiso 0.50 1 calc PR A 2
H11F H 0.5341 0.6847 0.0504 0.187 Uiso 0.50 1 calc PR A 2
C12 C 0.7003(5) 0.6121(5) 0.5836(5) 0.0513(16) Uani 1 1 d . . .
H12 H 0.7640 0.6670 0.6329 0.062 Uiso 1 1 calc R . .
C13 C 0.6042(5) 0.6329(6) 0.6126(6) 0.066(2) Uani 1 1 d . . .
H13A H 0.6015 0.7048 0.6210 0.079 Uiso 1 1 calc R . .
H13B H 0.5403 0.5851 0.5587 0.079 Uiso 1 1 calc R . .
C14 C 0.6063(6) 0.6183(7) 0.7068(6) 0.078(2) Uani 1 1 d . . .
H14A H 0.5411 0.6272 0.7187 0.093 Uiso 1 1 calc R . .
H14B H 0.6649 0.6721 0.7625 0.093 Uiso 1 1 calc R . .
C15 C 0.6183(6) 0.5092(7) 0.7007(6) 0.072(2) Uani 1 1 d . . .
H15A H 0.6239 0.5036 0.7639 0.087 Uiso 1 1 calc R . .
H15B H 0.5562 0.4554 0.6496 0.087 Uiso 1 1 calc R . .
C16 C 0.7164(5) 0.4912(6) 0.6760(5) 0.0575(17) Uani 1 1 d . . .
H16A H 0.7789 0.5412 0.7302 0.069 Uiso 1 1 calc R . .
H16B H 0.7215 0.4203 0.6694 0.069 Uiso 1 1 calc R . .
C17 C 0.7131(5) 0.5045(5) 0.5807(5) 0.0470(15) Uani 1 1 d . . .
H17 H 0.6538 0.4494 0.5253 0.056 Uiso 1 1 calc R . .
C18 C 0.8126(4) 0.4266(5) 0.4820(4) 0.0405(13) Uani 1 1 d . . .
C19 C 0.7238(4) 0.3406(5) 0.4057(4) 0.0414(13) Uani 1 1 d . . .
C20 C 0.6922(5) 0.3294(5) 0.3089(5) 0.0520(16) Uani 1 1 d . . .
H20 H 0.7297 0.3772 0.2911 0.062 Uiso 1 1 calc R . .
C21 C 0.6053(5) 0.2489(5) 0.2354(5) 0.0579(18) Uani 1 1 d . . .
H21 H 0.5838 0.2457 0.1703 0.070 Uiso 1 1 calc R . .
C22 C 0.5520(5) 0.1749(5) 0.2586(5) 0.0528(16) Uani 1 1 d . . .
C23 C 0.5845(5) 0.1851(5) 0.3559(5) 0.0550(17) Uani 1 1 d . . .
H23 H 0.5491 0.1355 0.3733 0.066 Uiso 1 1 calc R . .
C24 C 0.6672(5) 0.2659(5) 0.4278(5) 0.0515(16) Uani 1 1 d . . .
H24 H 0.6860 0.2711 0.4934 0.062 Uiso 1 1 calc R . .
C25 C 0.4608(6) 0.0817(6) 0.1779(5) 0.067(2) Uani 1 1 d . . .
C26 C 0.5066(9) -0.0111(8) 0.1483(9) 0.140(5) Uani 1 1 d . . .
H26A H 0.5390 -0.0252 0.2060 0.211 Uiso 1 1 calc R . .
H26B H 0.5591 0.0049 0.1202 0.211 Uiso 1 1 calc R . .
H26C H 0.4512 -0.0723 0.0997 0.211 Uiso 1 1 calc R . .
C27 C 0.3748(8) 0.0564(10) 0.2155(8) 0.141(5) Uani 1 1 d . . .
H27A H 0.3142 0.0059 0.1611 0.212 Uiso 1 1 calc R . .
H27B H 0.3555 0.1200 0.2456 0.212 Uiso 1 1 calc R . .
H27C H 0.3989 0.0271 0.2643 0.212 Uiso 1 1 calc R . .
C28 C 0.4109(8) 0.1088(8) 0.0901(7) 0.112(4) Uani 1 1 d . . .
H28A H 0.3541 0.0494 0.0404 0.167 Uiso 1 1 calc R . .
H28B H 0.4633 0.1253 0.0621 0.167 Uiso 1 1 calc R . .
H28C H 0.3834 0.1689 0.1118 0.167 Uiso 1 1 calc R . .
C29 C 1.0617(6) 0.4828(6) 0.7120(6) 0.072(2) Uani 1 1 d . . .
H29A H 0.9891 0.4514 0.6686 0.107 Uiso 1 1 calc R . .
H29B H 1.0874 0.4334 0.7382 0.107 Uiso 1 1 calc R . .
H29C H 1.1038 0.5004 0.6753 0.107 Uiso 1 1 calc R . .
C30 C 1.0008(8) 0.5583(8) 0.8907(7) 0.096(3) Uani 1 1 d . . .
H30A H 1.0130 0.6157 0.9526 0.145 Uiso 1 1 calc R . .
H30B H 1.0272 0.5022 0.9041 0.145 Uiso 1 1 calc R . .
H30C H 0.9261 0.5325 0.8533 0.145 Uiso 1 1 calc R . .
C31 C 1.2146(6) 0.6651(9) 0.8989(7) 0.098(3) Uani 1 1 d . . .
H31A H 1.2494 0.7071 0.8715 0.147 Uiso 1 1 calc R . .
H31B H 1.2479 0.6093 0.9019 0.147 Uiso 1 1 calc R . .
H31C H 1.2197 0.7091 0.9648 0.147 Uiso 1 1 calc R . .
C32 C 0.9035(8) 0.7785(8) 0.9043(8) 0.107(3) Uani 1 1 d . . .
H32A H 0.8467 0.7159 0.8618 0.160 Uiso 1 1 calc R . .
H32B H 0.8750 0.8386 0.9218 0.160 Uiso 1 1 calc R . .
H32C H 0.9413 0.7701 0.9638 0.160 Uiso 1 1 calc R . .
C33 C 1.1196(8) 0.8986(8) 0.9377(7) 0.107(3) Uani 1 1 d . . .
H33A H 1.1494 0.8691 0.9847 0.161 Uiso 1 1 calc R . .
H33B H 1.1024 0.9622 0.9715 0.161 Uiso 1 1 calc R . .
H33C H 1.1701 0.9150 0.9078 0.161 Uiso 1 1 calc R . .
C34 C 0.9350(7) 0.8705(6) 0.7634(7) 0.087(3) Uani 1 1 d . . .
H34A H 0.9783 0.9419 0.7895 0.131 Uiso 1 1 calc R . .
H34B H 0.8655 0.8715 0.7664 0.131 Uiso 1 1 calc R . .
H34C H 0.9294 0.8352 0.6953 0.131 Uiso 1 1 calc R . .
C35 C 1.1695(6) 0.8645(6) 0.6986(6) 0.072(2) Uani 1 1 d . . .
H35A H 1.2350 0.8446 0.7182 0.086 Uiso 1 1 calc R B 1
H35B H 1.1464 0.8880 0.7554 0.086 Uiso 1 1 calc R B 1
C36 C 1.183(2) 0.952(2) 0.655(2) 0.126(10) Uiso 0.50 1 d P C 1
H36A H 1.2442 0.9547 0.6342 0.151 Uiso 0.50 1 calc PR C 1
H36B H 1.1895 1.0214 0.7033 0.151 Uiso 0.50 1 calc PR C 1
C37 C 1.076(2) 0.913(2) 0.5627(18) 0.095(7) Uiso 0.50 1 d P C 1
H37A H 1.0151 0.9234 0.5822 0.113 Uiso 0.50 1 calc PR C 1
H37B H 1.0805 0.9445 0.5149 0.113 Uiso 0.50 1 calc PR C 1
C36A C 1.1466(17) 0.9628(16) 0.6731(15) 0.081(5) Uiso 0.50 1 d P C 2
H36C H 1.0892 0.9847 0.6935 0.098 Uiso 0.50 1 calc PR C 2
H36D H 1.2093 1.0223 0.7052 0.098 Uiso 0.50 1 calc PR C 2
C37A C 1.118(3) 0.923(3) 0.566(3) 0.137(13) Uiso 0.50 1 d P C 2
H37C H 1.1782 0.9427 0.5482 0.164 Uiso 0.50 1 calc PR C 2
H37D H 1.0616 0.9510 0.5378 0.164 Uiso 0.50 1 calc PR C 2
C38 C 1.0791(7) 0.8019(8) 0.5278(7) 0.091(3) Uani 1 1 d . . .
H38A H 1.0144 0.7569 0.4733 0.109 Uiso 1 1 calc R C 1
H38B H 1.1393 0.7932 0.5064 0.109 Uiso 1 1 calc R C 1
O4 O 0.597(2) 0.903(3) 0.350(2) 0.215(5) Uiso 0.50 1 d PDU D 1
C39 C 0.632(4) 0.956(3) 0.455(2) 0.212(6) Uiso 0.50 1 d PDU D 1
H39A H 0.6062 1.0185 0.4723 0.255 Uiso 0.50 1 calc PR D 1
H39B H 0.7091 0.9778 0.4818 0.255 Uiso 0.50 1 calc PR D 1
C40 C 0.590(3) 0.880(3) 0.498(4) 0.211(6) Uiso 0.50 1 d PDU D 1
H40A H 0.6446 0.8490 0.5244 0.253 Uiso 0.50 1 calc PR D 1
H40B H 0.5645 0.9159 0.5500 0.253 Uiso 0.50 1 calc PR D 1
C41 C 0.500(4) 0.796(4) 0.409(3) 0.211(6) Uiso 0.50 1 d PDU D 1
H41A H 0.4328 0.8116 0.4071 0.254 Uiso 0.50 1 calc PR D 1
H41B H 0.4976 0.7265 0.4108 0.254 Uiso 0.50 1 calc PR D 1
C42 C 0.529(4) 0.803(3) 0.319(3) 0.213(5) Uiso 0.50 1 d PDU D 1
H42A H 0.5632 0.7482 0.2949 0.256 Uiso 0.50 1 calc PR D 1
H42B H 0.4652 0.7932 0.2645 0.256 Uiso 0.50 1 calc PR D 1
O4A O 0.553(2) 0.934(3) 0.374(2) 0.214(5) Uiso 0.50 1 d PDU E 2
C39A C 0.651(3) 0.923(4) 0.426(3) 0.213(6) Uiso 0.50 1 d PDU E 2
H39C H 0.7020 0.9922 0.4613 0.256 Uiso 0.50 1 calc PR E 2
H39D H 0.6771 0.8774 0.3801 0.256 Uiso 0.50 1 calc PR E 2
C40A C 0.634(3) 0.876(4) 0.500(4) 0.211(6) Uiso 0.50 1 d PDU E 2
H40C H 0.6896 0.8451 0.5230 0.253 Uiso 0.50 1 calc PR E 2
H40D H 0.6226 0.9263 0.5564 0.253 Uiso 0.50 1 calc PR E 2
C41A C 0.532(4) 0.795(4) 0.425(3) 0.210(6) Uiso 0.50 1 d PDU E 2
H41C H 0.4756 0.7972 0.4518 0.253 Uiso 0.50 1 calc PR E 2
H41D H 0.5429 0.7242 0.4072 0.253 Uiso 0.50 1 calc PR E 2
C42A C 0.505(4) 0.824(3) 0.332(3) 0.213(5) Uiso 0.50 1 d PDU E 2
H42C H 0.5360 0.7871 0.2846 0.256 Uiso 0.50 1 calc PR E 2
H42D H 0.4294 0.8081 0.2996 0.256 Uiso 0.50 1 calc PR E 2
O5 O 0.094(2) 0.792(2) 0.2992(19) 0.206(6) Uiso 0.50 1 d PDU . .
C43 C 0.104(3) 0.887(3) 0.291(3) 0.200(7) Uiso 0.50 1 d PDU . .
H43A H 0.1634 0.9423 0.3443 0.240 Uiso 0.50 1 calc PR . .
H43B H 0.0395 0.9102 0.2832 0.240 Uiso 0.50 1 calc PR . .
C44 C 0.125(3) 0.847(3) 0.197(3) 0.193(7) Uiso 0.50 1 d PDU . .
H44A H 0.1728 0.9015 0.1909 0.231 Uiso 0.50 1 calc PR . .
H44B H 0.0594 0.8203 0.1398 0.231 Uiso 0.50 1 calc PR . .
C45 C 0.174(3) 0.760(3) 0.205(2) 0.193(7) Uiso 0.50 1 d PDU . .
H45A H 0.2381 0.7645 0.1885 0.231 Uiso 0.50 1 calc PR . .
H45B H 0.1248 0.6906 0.1645 0.231 Uiso 0.50 1 calc PR . .
C46 C 0.195(2) 0.791(3) 0.315(2) 0.194(7) Uiso 0.50 1 d PDU . .
H46A H 0.2147 0.7375 0.3395 0.233 Uiso 0.50 1 calc PR . .
H46B H 0.2454 0.8600 0.3568 0.233 Uiso 0.50 1 calc PR . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Y1 N3 114.4(2) . .
O1 Y1 O2 119.0(2) . 2_766
N3 Y1 O2 120.49(18) . 2_766
O1 Y1 O3 79.0(2) . .
N3 Y1 O3 89.3(2) . .
O2 Y1 O3 77.3(2) 2_766 .
O1 Y1 N2 78.5(2) . .
N3 Y1 N2 96.64(18) . .
O2 Y1 N2 117.4(2) 2_766 .
O3 Y1 N2 157.18(17) . .
O1 Y1 O2 92.8(2) . .
N3 Y1 O2 135.31(19) . .
O2 Y1 O2 65.76(18) 2_766 .
O3 Y1 O2 132.1(2) . .
N2 Y1 O2 53.02(17) . .
O1 Y1 C18 81.6(3) . .
N3 Y1 C18 119.22(18) . .
O2 Y1 C18 93.1(2) 2_766 .
O3 Y1 C18 150.35(19) . .
N2 Y1 C18 25.98(15) . .
O2 Y1 C18 27.48(15) . .
O1 Y1 Si1 140.93(13) . .
N3 Y1 Si1 29.05(18) . .
O2 Y1 Si1 99.39(16) 2_766 .
O3 Y1 Si1 104.60(15) . .
N2 Y1 Si1 90.68(15) . .
O2 Y1 Si1 110.5(2) . .
C18 Y1 Si1 104.62(18) . .
O1 Y1 Y1 107.8(2) . 2_766
N3 Y1 Y1 136.90(16) . 2_766
O2 Y1 Y1 34.44(10) 2_766 2_766
O3 Y1 Y1 106.9(2) . 2_766
N2 Y1 Y1 83.62(19) . 2_766
O2 Y1 Y1 31.32(12) . 2_766
C18 Y1 Y1 58.70(18) . 2_766
Si1 Y1 Y1 108.06(16) . 2_766
N3 Si1 C30 115.9(4) . .
N3 Si1 C29 107.5(4) . .
C30 Si1 C29 104.7(5) . .
N3 Si1 C31 113.3(4) . .
C30 Si1 C31 107.1(4) . .
C29 Si1 C31 107.7(4) . .
N3 Si1 Y1 39.99(18) . .
C30 Si1 Y1 130.2(3) . .
C29 Si1 Y1 67.7(3) . .
C31 Si1 Y1 122.3(3) . .
N3 Si2 C34 112.5(4) . .
N3 Si2 C32 114.7(4) . .
C34 Si2 C32 104.3(5) . .
N3 Si2 C33 113.5(4) . .
C34 Si2 C33 105.7(5) . .
C32 Si2 C33 105.1(5) . .
C1 O1 Y1 138.0(4) . .
C18 O2 Y1 151.7(4) . 2_766
C18 O2 Y1 93.4(3) . .
Y1 O2 Y1 114.24(18) 2_766 .
C35 O3 C38 107.9(6) . .
C35 O3 Y1 132.8(5) . .
C38 O3 Y1 119.3(4) . .
C1 N1 C12 119.8(5) . .
C18 N2 C17 121.8(5) . .
C18 N2 Y1 97.3(3) . .
C17 N2 Y1 133.3(4) . .
Si1 N3 Si2 121.8(3) . .
Si1 N3 Y1 111.0(3) . .
Si2 N3 Y1 127.2(3) . .
N1 C1 O1 127.0(6) . .
N1 C1 C2 117.9(6) . .
O1 C1 C2 115.1(5) . .
C3 C2 C7 117.4(7) . .
C3 C2 C1 121.6(6) . .
C7 C2 C1 121.0(6) . .
C2 C3 C4 122.0(7) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C5 C4 C3 121.8(8) . .
C5 C4 H4 119.1 . .
C3 C4 H4 119.1 . .
C6 C5 C4 115.5(7) . .
C6 C5 C8 121.4(8) . .
C4 C5 C8 123.0(8) . .
C5 C6 C7 123.4(7) . .
C5 C6 H6 118.3 . .
C7 C6 H6 118.3 . .
C2 C7 C6 119.8(7) . .
C2 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C11A C8 C5 119.3(13) . .
C11A C8 C10 117.9(16) . .
C5 C8 C10 115.1(12) . .
C11A C8 C9 75.6(14) . .
C5 C8 C9 110.2(12) . .
C10 C8 C9 111.2(15) . .
C11A C8 C9A 105.5(16) . .
C5 C8 C9A 108.3(12) . .
C10 C8 C9A 83.0(14) . .
C9 C8 C9A 34.0(11) . .
C11A C8 C10A 103.9(15) . .
C5 C8 C10A 111.3(11) . .
C10 C8 C10A 25.7(12) . .
C9 C8 C10A 131.5(15) . .
C9A C8 C10A 107.9(15) . .
C11A C8 C11 28.5(13) . .
C5 C8 C11 104.2(11) . .
C10 C8 C11 111.6(15) . .
C9 C8 C11 103.7(15) . .
C9A C8 C11 133.8(15) . .
C10A C8 C11 89.2(13) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
C8 C9A H9A1 109.5 . .
C8 C9A H9A2 109.5 . .
H9A1 C9A H9A2 109.5 . .
C8 C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
C8 C10A H10D 109.5 . .
C8 C10A H10E 109.5 . .
H10D C10A H10E 109.5 . .
C8 C10A H10F 109.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
C8 C11A H11D 109.5 . .
C8 C11A H11E 109.5 . .
H11D C11A H11E 109.5 . .
C8 C11A H11F 109.5 . .
H11D C11A H11F 109.5 . .
H11E C11A H11F 109.5 . .
N1 C12 C17 110.9(5) . .
N1 C12 C13 108.3(5) . .
C17 C12 C13 110.0(5) . .
N1 C12 H12 109.2 . .
C17 C12 H12 109.2 . .
C13 C12 H12 109.2 . .
C14 C13 C12 113.1(6) . .
C14 C13 H13A 109.0 . .
C12 C13 H13A 109.0 . .
C14 C13 H13B 109.0 . .
C12 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
C13 C14 C15 111.4(7) . .
C13 C14 H14A 109.3 . .
C15 C14 H14A 109.3 . .
C13 C14 H14B 109.3 . .
C15 C14 H14B 109.3 . .
H14A C14 H14B 108.0 . .
C16 C15 C14 110.2(6) . .
C16 C15 H15A 109.6 . .
C14 C15 H15A 109.6 . .
C16 C15 H15B 109.6 . .
C14 C15 H15B 109.6 . .
H15A C15 H15B 108.1 . .
C17 C16 C15 111.3(6) . .
C17 C16 H16A 109.4 . .
C15 C16 H16A 109.4 . .
C17 C16 H16B 109.4 . .
C15 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
N2 C17 C16 110.0(5) . .
N2 C17 C12 107.3(5) . .
C16 C17 C12 112.5(5) . .
N2 C17 H17 109.0 . .
C16 C17 H17 109.0 . .
C12 C17 H17 109.0 . .
N2 C18 O2 114.5(5) . .
N2 C18 C19 127.0(5) . .
O2 C18 C19 118.5(5) . .
N2 C18 Y1 56.7(3) . .
O2 C18 Y1 59.1(3) . .
C19 C18 Y1 166.8(4) . .
C20 C19 C24 116.6(6) . .
C20 C19 C18 121.7(6) . .
C24 C19 C18 121.7(6) . .
C19 C20 C21 122.3(6) . .
C19 C20 H20 118.8 . .
C21 C20 H20 118.8 . .
C22 C21 C20 120.0(7) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 117.8(6) . .
C21 C22 C25 121.0(6) . .
C23 C22 C25 121.1(6) . .
C24 C23 C22 121.7(6) . .
C24 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
C23 C24 C19 121.5(6) . .
C23 C24 H24 119.3 . .
C19 C24 H24 119.3 . .
C27 C25 C26 110.5(9) . .
C27 C25 C28 105.9(9) . .
C26 C25 C28 111.7(9) . .
C27 C25 C22 111.2(7) . .
C26 C25 C22 106.8(7) . .
C28 C25 C22 110.8(7) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
Si1 C29 H29A 109.5 . .
Si1 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
Si1 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Si1 C30 H30A 109.5 . .
Si1 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
Si1 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
Si1 C31 H31A 109.5 . .
Si1 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
Si1 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
Si2 C32 H32A 109.5 . .
Si2 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
Si2 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
Si2 C33 H33A 109.5 . .
Si2 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
Si2 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
Si2 C34 H34A 109.5 . .
Si2 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
Si2 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O3 C35 C36 102.0(12) . .
O3 C35 C36A 101.0(9) . .
C36 C35 C36A 23.4(12) . .
O3 C35 H35A 111.4 . .
C36 C35 H35A 111.4 . .
C36A C35 H35A 131.1 . .
O3 C35 H35B 111.4 . .
C36 C35 H35B 111.4 . .
C36A C35 H35B 90.6 . .
H35A C35 H35B 109.2 . .
C35 C36 C37 102.3(18) . .
C35 C36 H36A 111.3 . .
C37 C36 H36A 111.3 . .
C35 C36 H36B 111.3 . .
C37 C36 H36B 111.3 . .
H36A C36 H36B 109.2 . .
C38 C37 C36 94.6(18) . .
C38 C37 H37A 112.8 . .
C36 C37 H37A 112.8 . .
C38 C37 H37B 112.8 . .
C36 C37 H37B 112.8 . .
H37A C37 H37B 110.3 . .
C37A C36A C35 103.2(18) . .
C37A C36A H36C 111.1 . .
C35 C36A H36C 111.1 . .
C37A C36A H36D 111.1 . .
C35 C36A H36D 111.1 . .
H36C C36A H36D 109.1 . .
C36A C37A C38 107(2) . .
C36A C37A H37C 110.3 . .
C38 C37A H37C 110.3 . .
C36A C37A H37D 110.3 . .
C38 C37A H37D 110.3 . .
H37C C37A H37D 108.6 . .
O3 C38 C37 102.4(12) . .
O3 C38 C37A 105.3(15) . .
C37 C38 C37A 20.7(17) . .
O3 C38 H38A 111.3 . .
C37 C38 H38A 111.3 . .
C37A C38 H38A 126.4 . .
O3 C38 H38B 111.3 . .
C37 C38 H38B 111.3 . .
C37A C38 H38B 91.6 . .
H38A C38 H38B 109.2 . .
C42 O4 C39 112(3) . .
O4 C39 C40 108(3) . .
O4 C39 H39A 110.1 . .
C40 C39 H39A 110.1 . .
O4 C39 H39B 110.1 . .
C40 C39 H39B 110.1 . .
H39A C39 H39B 108.4 . .
C41 C40 C39 104(4) . .
C41 C40 H40A 111.0 . .
C39 C40 H40A 111.0 . .
C41 C40 H40B 111.0 . .
C39 C40 H40B 111.0 . .
H40A C40 H40B 109.0 . .
C40 C41 C42 103(4) . .
C40 C41 H41A 111.1 . .
C42 C41 H41A 111.1 . .
C40 C41 H41B 111.1 . .
C42 C41 H41B 111.1 . .
H41A C41 H41B 109.0 . .
O4 C42 C41 107(4) . .
O4 C42 H42A 110.3 . .
C41 C42 H42A 110.3 . .
O4 C42 H42B 110.3 . .
C41 C42 H42B 110.3 . .
H42A C42 H42B 108.5 . .
C39A O4A C42A 93(4) . .
O4A C39A C40A 108(3) . .
O4A C39A H39C 110.1 . .
C40A C39A H39C 110.1 . .
O4A C39A H39D 110.1 . .
C40A C39A H39D 110.1 . .
H39C C39A H39D 108.4 . .
C41A C40A C39A 93(4) . .
C41A C40A H40C 113.1 . .
C39A C40A H40C 113.1 . .
C41A C40A H40D 113.1 . .
C39A C40A H40D 113.1 . .
H40C C40A H40D 110.5 . .
C40A C41A C42A 106(4) . .
C40A C41A H41C 110.5 . .
C42A C41A H41C 110.5 . .
C40A C41A H41D 110.5 . .
C42A C41A H41D 110.5 . .
H41C C41A H41D 108.7 . .
O4A C42A C41A 102(4) . .
O4A C42A H42C 111.3 . .
C41A C42A H42C 111.3 . .
O4A C42A H42D 111.3 . .
C41A C42A H42D 111.3 . .
H42C C42A H42D 109.2 . .
C46 O5 C43 96(3) . .
O5 C43 C44 93(3) . .
O5 C43 C46 41.5(15) . .
C44 C43 C46 78(2) . .
O5 C43 H43A 113.1 . .
C44 C43 H43A 113.1 . .
C46 C43 H43A 83.9 . .
O5 C43 H43B 113.1 . .
C44 C43 H43B 113.1 . .
C46 C43 H43B 154.3 . .
H43A C43 H43B 110.5 . .
C43 C44 C45 104(3) . .
C43 C44 H44A 111.0 . .
C45 C44 H44A 111.0 . .
C43 C44 H44B 111.0 . .
C45 C44 H44B 111.0 . .
H44A C44 H44B 109.0 . .
C44 C45 C46 96(3) . .
C44 C45 H45A 112.6 . .
C46 C45 H45A 112.6 . .
C44 C45 H45B 112.6 . .
C46 C45 H45B 112.6 . .
H45A C45 H45B 110.1 . .
O5 C46 C45 89(2) . .
O5 C46 C43 42.1(15) . .
C45 C46 C43 81(2) . .
O5 C46 H46A 113.8 . .
C45 C46 H46A 113.8 . .
C43 C46 H46A 153.7 . .
O5 C46 H46B 113.8 . .
C45 C46 H46B 113.8 . .
C43 C46 H46B 79.4 . .
H46A C46 H46B 111.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O1 2.137(5) .
Y1 N3 2.263(7) .
Y1 O2 2.292(5) 2_766
Y1 O3 2.416(7) .
Y1 N2 2.443(6) .
Y1 O2 2.494(7) .
Y1 C18 2.900(8) .
Y1 Si1 3.289(7) .
Y1 Y1 4.021(8) 2_766
Si1 N3 1.710(7) .
Si1 C30 1.877(8) .
Si1 C29 1.892(9) .
Si1 C31 1.901(9) .
Si2 N3 1.720(7) .
Si2 C34 1.856(10) .
Si2 C32 1.876(9) .
Si2 C33 1.904(9) .
O1 C1 1.339(7) .
O2 C18 1.340(7) .
O2 Y1 2.292(5) 2_766
O3 C35 1.448(9) .
O3 C38 1.457(10) .
N1 C1 1.280(8) .
N1 C12 1.459(9) .
N2 C18 1.281(7) .
N2 C17 1.483(7) .
C1 C2 1.487(9) .
C2 C3 1.365(10) .
C2 C7 1.383(9) .
C3 C4 1.384(10) .
C3 H3 0.9400 .
C4 C5 1.379(11) .
C4 H4 0.9400 .
C5 C6 1.376(11) .
C5 C8 1.511(11) .
C6 C7 1.388(10) .
C6 H6 0.9400 .
C7 H7 0.9400 .
C8 C11A 1.502(16) .
C8 C10 1.530(16) .
C8 C9 1.539(17) .
C8 C9A 1.552(16) .
C8 C10A 1.572(16) .
C8 C11 1.604(16) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 H9C 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 H10C 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 H11C 0.9700 .
C9A H9A1 0.9700 .
C9A H9A2 0.9700 .
C9A H9A3 0.9700 .
C10A H10D 0.9700 .
C10A H10E 0.9700 .
C10A H10F 0.9700 .
C11A H11D 0.9700 .
C11A H11E 0.9700 .
C11A H11F 0.9700 .
C12 C17 1.531(10) .
C12 C13 1.541(8) .
C12 H12 0.9900 .
C13 C14 1.515(11) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C14 C15 1.535(13) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C15 C16 1.530(9) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C16 C17 1.519(9) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C17 H17 0.9900 .
C18 C19 1.467(8) .
C19 C20 1.370(9) .
C19 C24 1.396(9) .
C20 C21 1.408(9) .
C20 H20 0.9400 .
C21 C22 1.378(10) .
C21 H21 0.9400 .
C22 C23 1.382(9) .
C22 C25 1.548(9) .
C23 C24 1.374(9) .
C23 H23 0.9400 .
C24 H24 0.9400 .
C25 C27 1.496(12) .
C25 C26 1.517(13) .
C25 C28 1.526(12) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26 H26C 0.9700 .
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 H30A 0.9700 .
C30 H30B 0.9700 .
C30 H30C 0.9700 .
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 C36 1.59(3) .
C35 C36A 1.60(2) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 C37 1.60(4) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 C38 1.48(3) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C36A C37A 1.45(4) .
C36A H36C 0.9800 .
C36A H36D 0.9800 .
C37A C38 1.54(3) .
C37A H37C 0.9800 .
C37A H37D 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
O4 C42 1.405(19) .
O4 C39 1.421(19) .
C39 C40 1.544(19) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C40 C41 1.526(19) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C41 C42 1.565(19) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
O4A C39A 1.419(19) .
O4A C42A 1.421(19) .
C39A C40A 1.533(19) .
C39A H39C 0.9800 .
C39A H39D 0.9800 .
C40A C41A 1.530(19) .
C40A H40C 0.9800 .
C40A H40D 0.9800 .
C41A C42A 1.565(19) .
C41A H41C 0.9800 .
C41A H41D 0.9800 .
C42A H42C 0.9800 .
C42A H42D 0.9800 .
O5 C46 1.348(18) .
O5 C43 1.366(18) .
C43 C44 1.483(19) .
C43 C46 2.02(5) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C44 C45 1.493(19) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C45 C46 1.535(19) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
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_4
O1 Y1 Si1 N3 -30.1(3) . .
O2 Y1 Si1 N3 139.6(3) 2_766 .
O3 Y1 Si1 N3 60.3(3) . .
N2 Y1 Si1 N3 -102.5(3) . .
O2 Y1 Si1 N3 -152.9(3) . .
C18 Y1 Si1 N3 -124.7(3) . .
Y1 Y1 Si1 N3 174.0(3) 2_766 .
O1 Y1 Si1 C30 53.3(5) . .
N3 Y1 Si1 C30 83.3(5) . .
O2 Y1 Si1 C30 -137.1(5) 2_766 .
O3 Y1 Si1 C30 143.7(5) . .
N2 Y1 Si1 C30 -19.2(5) . .
O2 Y1 Si1 C30 -69.5(5) . .
C18 Y1 Si1 C30 -41.4(5) . .
Y1 Y1 Si1 C30 -102.7(5) 2_766 .
O1 Y1 Si1 C29 144.0(3) . .
N3 Y1 Si1 C29 174.1(4) . .
O2 Y1 Si1 C29 -46.3(3) 2_766 .
O3 Y1 Si1 C29 -125.6(3) . .
N2 Y1 Si1 C29 71.6(3) . .
O2 Y1 Si1 C29 21.2(3) . .
C18 Y1 Si1 C29 49.4(3) . .
Y1 Y1 Si1 C29 -11.9(3) 2_766 .
O1 Y1 Si1 C31 -118.6(5) . .
N3 Y1 Si1 C31 -88.5(5) . .
O2 Y1 Si1 C31 51.1(5) 2_766 .
O3 Y1 Si1 C31 -28.2(4) . .
N2 Y1 Si1 C31 169.0(4) . .
O2 Y1 Si1 C31 118.6(4) . .
C18 Y1 Si1 C31 146.8(4) . .
Y1 Y1 Si1 C31 85.5(5) 2_766 .
N3 Y1 O1 C1 -107.2(6) . .
O2 Y1 O1 C1 100.0(6) 2_766 .
O3 Y1 O1 C1 168.7(6) . .
N2 Y1 O1 C1 -15.0(6) . .
O2 Y1 O1 C1 36.3(6) . .
C18 Y1 O1 C1 11.2(6) . .
Si1 Y1 O1 C1 -91.7(6) . .
Y1 Y1 O1 C1 64.3(6) 2_766 .
O1 Y1 O2 C18 -65.7(3) . .
N3 Y1 O2 C18 63.9(4) . .
O2 Y1 O2 C18 173.6(4) 2_766 .
O3 Y1 O2 C18 -143.3(3) . .
N2 Y1 O2 C18 7.7(3) . .
Si1 Y1 O2 C18 82.3(3) . .
Y1 Y1 O2 C18 173.6(4) 2_766 .
O1 Y1 O2 Y1 120.7(2) . 2_766
N3 Y1 O2 Y1 -109.6(2) . 2_766
O2 Y1 O2 Y1 0.0 2_766 2_766
O3 Y1 O2 Y1 43.1(3) . 2_766
N2 Y1 O2 Y1 -165.9(3) . 2_766
C18 Y1 O2 Y1 -173.6(4) . 2_766
Si1 Y1 O2 Y1 -91.30(17) . 2_766
O1 Y1 O3 C35 129.9(6) . .
N3 Y1 O3 C35 14.8(6) . .
O2 Y1 O3 C35 -106.7(6) 2_766 .
N2 Y1 O3 C35 120.4(6) . .
O2 Y1 O3 C35 -146.4(6) . .
C18 Y1 O3 C35 179.7(5) . .
Si1 Y1 O3 C35 -10.2(6) . .
Y1 Y1 O3 C35 -124.6(6) 2_766 .
O1 Y1 O3 C38 -48.7(5) . .
N3 Y1 O3 C38 -163.7(6) . .
O2 Y1 O3 C38 74.7(5) 2_766 .
N2 Y1 O3 C38 -58.1(7) . .
O2 Y1 O3 C38 35.0(6) . .
C18 Y1 O3 C38 1.2(7) . .
Si1 Y1 O3 C38 171.3(5) . .
Y1 Y1 O3 C38 56.8(6) 2_766 .
O1 Y1 N2 C18 94.3(4) . .
N3 Y1 N2 C18 -152.0(4) . .
O2 Y1 N2 C18 -22.6(4) 2_766 .
O3 Y1 N2 C18 103.8(5) . .
O2 Y1 N2 C18 -8.1(3) . .
Si1 Y1 N2 C18 -123.5(4) . .
Y1 Y1 N2 C18 -15.4(4) 2_766 .
O1 Y1 N2 C17 -54.0(5) . .
N3 Y1 N2 C17 59.7(5) . .
O2 Y1 N2 C17 -170.9(5) 2_766 .
O3 Y1 N2 C17 -44.5(7) . .
O2 Y1 N2 C17 -156.4(6) . .
C18 Y1 N2 C17 -148.3(7) . .
Si1 Y1 N2 C17 88.2(5) . .
Y1 Y1 N2 C17 -163.7(5) 2_766 .
C30 Si1 N3 Si2 54.4(5) . .
C29 Si1 N3 Si2 171.1(4) . .
C31 Si1 N3 Si2 -70.0(5) . .
Y1 Si1 N3 Si2 176.9(5) . .
C30 Si1 N3 Y1 -122.4(4) . .
C29 Si1 N3 Y1 -5.7(4) . .
C31 Si1 N3 Y1 113.1(4) . .
C34 Si2 N3 Si1 -178.6(4) . .
C32 Si2 N3 Si1 -59.6(6) . .
C33 Si2 N3 Si1 61.3(5) . .
C34 Si2 N3 Y1 -2.3(5) . .
C32 Si2 N3 Y1 116.7(5) . .
C33 Si2 N3 Y1 -122.4(5) . .
O1 Y1 N3 Si1 159.7(2) . .
O2 Y1 N3 Si1 -47.9(3) 2_766 .
O3 Y1 N3 Si1 -122.8(3) . .
N2 Y1 N3 Si1 79.3(3) . .
O2 Y1 N3 Si1 37.4(4) . .
C18 Y1 N3 Si1 65.7(3) . .
Y1 Y1 N3 Si1 -8.4(4) 2_766 .
O1 Y1 N3 Si2 -17.0(4) . .
O2 Y1 N3 Si2 135.4(3) 2_766 .
O3 Y1 N3 Si2 60.6(4) . .
N2 Y1 N3 Si2 -97.3(4) . .
O2 Y1 N3 Si2 -139.3(3) . .
C18 Y1 N3 Si2 -110.9(4) . .
Si1 Y1 N3 Si2 -176.7(5) . .
Y1 Y1 N3 Si2 174.95(19) 2_766 .
C12 N1 C1 O1 -0.2(10) . .
C12 N1 C1 C2 -178.0(6) . .
Y1 O1 C1 N1 58.4(10) . .
Y1 O1 C1 C2 -123.8(6) . .
N1 C1 C2 C3 146.3(7) . .
O1 C1 C2 C3 -31.7(9) . .
N1 C1 C2 C7 -34.8(9) . .
O1 C1 C2 C7 147.2(6) . .
C7 C2 C3 C4 1.4(11) . .
C1 C2 C3 C4 -179.7(7) . .
C2 C3 C4 C5 -1.2(13) . .
C3 C4 C5 C6 -0.3(13) . .
C3 C4 C5 C8 -178.3(8) . .
C4 C5 C6 C7 1.6(13) . .
C8 C5 C6 C7 179.7(8) . .
C3 C2 C7 C6 -0.1(11) . .
C1 C2 C7 C6 -179.0(7) . .
C5 C6 C7 C2 -1.5(13) . .
C6 C5 C8 C11A 39.7(18) . .
C4 C5 C8 C11A -142.3(15) . .
C6 C5 C8 C10 -171.5(13) . .
C4 C5 C8 C10 6.4(16) . .
C6 C5 C8 C9 -44.7(15) . .
C4 C5 C8 C9 133.2(13) . .
C6 C5 C8 C9A -80.7(15) . .
C4 C5 C8 C9A 97.2(14) . .
C6 C5 C8 C10A 160.8(12) . .
C4 C5 C8 C10A -21.3(15) . .
C6 C5 C8 C11 66.0(14) . .
C4 C5 C8 C11 -116.1(13) . .
C1 N1 C12 C17 -90.9(7) . .
C1 N1 C12 C13 148.3(6) . .
N1 C12 C13 C14 173.9(6) . .
C17 C12 C13 C14 52.6(8) . .
C12 C13 C14 C15 -54.8(9) . .
C13 C14 C15 C16 55.7(9) . .
C14 C15 C16 C17 -56.5(9) . .
C18 N2 C17 C16 124.0(6) . .
Y1 N2 C17 C16 -93.8(6) . .
C18 N2 C17 C12 -113.2(6) . .
Y1 N2 C17 C12 29.0(7) . .
C15 C16 C17 N2 176.1(6) . .
C15 C16 C17 C12 56.5(8) . .
N1 C12 C17 N2 65.8(6) . .
C13 C12 C17 N2 -174.5(5) . .
N1 C12 C17 C16 -173.0(5) . .
C13 C12 C17 C16 -53.3(7) . .
C17 N2 C18 O2 166.6(5) . .
Y1 N2 C18 O2 13.3(5) . .
C17 N2 C18 C19 -11.1(9) . .
Y1 N2 C18 C19 -164.4(6) . .
C17 N2 C18 Y1 153.3(6) . .
Y1 O2 C18 N2 154.6(6) 2_766 .
Y1 O2 C18 N2 -12.9(5) . .
Y1 O2 C18 C19 -27.4(11) 2_766 .
Y1 O2 C18 C19 165.0(5) . .
Y1 O2 C18 Y1 167.6(8) 2_766 .
O1 Y1 C18 N2 -81.1(4) . .
N3 Y1 C18 N2 32.3(4) . .
O2 Y1 C18 N2 160.0(4) 2_766 .
O3 Y1 C18 N2 -130.4(4) . .
O2 Y1 C18 N2 165.9(6) . .
Si1 Y1 C18 N2 59.5(4) . .
Y1 Y1 C18 N2 162.0(4) 2_766 .
O1 Y1 C18 O2 113.0(4) . .
N3 Y1 C18 O2 -133.6(3) . .
O2 Y1 C18 O2 -5.9(4) 2_766 .
O3 Y1 C18 O2 63.7(5) . .
N2 Y1 C18 O2 -165.9(6) . .
Si1 Y1 C18 O2 -106.4(3) . .
Y1 Y1 C18 O2 -3.9(3) 2_766 .
O1 Y1 C18 C19 29.4(17) . .
N3 Y1 C18 C19 142.8(17) . .
O2 Y1 C18 C19 -89.4(17) 2_766 .
O3 Y1 C18 C19 -19.9(19) . .
N2 Y1 C18 C19 110.5(18) . .
O2 Y1 C18 C19 -83.6(17) . .
Si1 Y1 C18 C19 170.0(17) . .
Y1 Y1 C18 C19 -87.5(17) 2_766 .
N2 C18 C19 C20 124.8(7) . .
O2 C18 C19 C20 -52.8(8) . .
Y1 C18 C19 C20 23(2) . .
N2 C18 C19 C24 -55.1(9) . .
O2 C18 C19 C24 127.3(6) . .
Y1 C18 C19 C24 -156.6(14) . .
C24 C19 C20 C21 1.7(10) . .
C18 C19 C20 C21 -178.2(6) . .
C19 C20 C21 C22 -3.1(11) . .
C20 C21 C22 C23 2.2(11) . .
C20 C21 C22 C25 -176.1(6) . .
C21 C22 C23 C24 0.0(11) . .
C25 C22 C23 C24 178.2(7) . .
C22 C23 C24 C19 -1.3(11) . .
C20 C19 C24 C23 0.5(10) . .
C18 C19 C24 C23 -179.6(6) . .
C21 C22 C25 C27 -142.3(9) . .
C23 C22 C25 C27 39.5(11) . .
C21 C22 C25 C26 97.0(10) . .
C23 C22 C25 C26 -81.2(10) . .
C21 C22 C25 C28 -24.8(11) . .
C23 C22 C25 C28 157.0(8) . .
C38 O3 C35 C36 14.4(13) . .
Y1 O3 C35 C36 -164.3(12) . .
C38 O3 C35 C36A 38.2(11) . .
Y1 O3 C35 C36A -140.4(9) . .
O3 C35 C36 C37 19(2) . .
C36A C35 C36 C37 -71(3) . .
C35 C36 C37 C38 -44(2) . .
O3 C35 C36A C37A -37(2) . .
C36 C35 C36A C37A 58(3) . .
C35 C36A C37A C38 23(3) . .
C35 O3 C38 C37 -46.2(13) . .
Y1 O3 C38 C37 132.7(12) . .
C35 O3 C38 C37A -25.1(16) . .
Y1 O3 C38 C37A 153.8(14) . .
C36 C37 C38 O3 53.9(18) . .
C36 C37 C38 C37A -47(5) . .
C36A C37A C38 O3 0(3) . .
C36A C37A C38 C37 84(6) . .
C42 O4 C39 C40 5(6) . .
O4 C39 C40 C41 -19(5) . .
C39 C40 C41 C42 23(5) . .
C39 O4 C42 C41 11(5) . .
C40 C41 C42 O4 -22(5) . .
C42A O4A C39A C40A -63(4) . .
O4A C39A C40A C41A 44(5) . .
C39A C40A C41A C42A -8(5) . .
C39A O4A C42A C41A 51(4) . .
C40A C41A C42A O4A -27(5) . .
C46 O5 C43 C44 68(3) . .
O5 C43 C44 C45 -28(4) . .
C46 C43 C44 C45 11(3) . .
C43 C44 C45 C46 -14(4) . .
C43 O5 C46 C45 -78(3) . .
C44 C45 C46 O5 52(3) . .
C44 C45 C46 C43 10(3) . .
C44 C43 C46 O5 -109(3) . .
O5 C43 C46 C45 98(3) . .
C44 C43 C46 C45 -10(3) . .
