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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1017173'
_audit_update_record             
;
2014-07-31 deposited with the CCDC.
2014-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H124 N6 O6 Si4 Nd2, 3(C4 H8 O)'
_chemical_formula_sum            'C88 H148 N6 Nd2 O9 Si4'
_chemical_formula_weight         1834.96

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.883(3)
_cell_length_b                   14.024(3)
_cell_length_c                   15.361(4)
_cell_angle_alpha                109.019(3)
_cell_angle_beta                 106.371(2)
_cell_angle_gamma                98.531(4)
_cell_volume                     2615.8(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             966
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25345
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.50
_reflns_number_total             11815
_reflns_number_gt                9450
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'CrystalStructure 3.7.0'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0668P)²+5.3662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11815
_refine_ls_number_parameters     495
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.1846
_refine_ls_wR_factor_gt          0.1654
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.97847(2) 0.62527(3) 0.60532(2) 0.03982(12) Uani 1 1 d . . .
Si1 Si 1.07500(18) 0.6086(2) 0.82357(16) 0.0644(6) Uani 1 1 d . . .
Si2 Si 0.99912(19) 0.80254(19) 0.84610(17) 0.0689(6) Uani 1 1 d . . .
O1 O 0.8604(3) 0.6869(4) 0.5248(3) 0.0535(12) Uani 1 1 d . . .
O2 O 0.9019(3) 0.4379(3) 0.4700(3) 0.0470(11) Uani 1 1 d . . .
O3 O 1.0928(4) 0.7916(4) 0.6204(4) 0.0702(15) Uani 1 1 d . C .
N1 N 0.6830(4) 0.6160(5) 0.4855(4) 0.0542(15) Uani 1 1 d . . .
N2 N 0.8090(4) 0.4948(4) 0.5624(4) 0.0431(12) Uani 1 1 d . . .
N3 N 1.0210(4) 0.6907(4) 0.7766(4) 0.0487(13) Uani 1 1 d . . .
C1 C 0.7616(5) 0.6522(5) 0.4658(5) 0.0515(16) Uani 1 1 d . . .
C2 C 0.7410(5) 0.6557(6) 0.3651(5) 0.0525(17) Uani 1 1 d . . .
C3 C 0.8065(7) 0.7297(7) 0.3528(6) 0.068(2) Uani 1 1 d . . .
H3 H 0.8639 0.7777 0.4070 0.081 Uiso 1 1 calc R . .
C4 C 0.7886(7) 0.7344(7) 0.2606(6) 0.075(2) Uani 1 1 d . . .
H4 H 0.8349 0.7855 0.2540 0.090 Uiso 1 1 calc R . .
C5 C 0.7058(7) 0.6670(8) 0.1794(6) 0.074(2) Uani 1 1 d . A .
C6 C 0.6433(8) 0.5917(8) 0.1939(7) 0.085(3) Uani 1 1 d . . .
H6 H 0.5872 0.5418 0.1395 0.102 Uiso 1 1 calc R . .
C7 C 0.6600(6) 0.5868(7) 0.2854(6) 0.068(2) Uani 1 1 d . . .
H7 H 0.6146 0.5351 0.2922 0.081 Uiso 1 1 calc R . .
C8 C 0.6843(9) 0.6709(9) 0.0763(8) 0.107(4) Uani 1 1 d D . .
C9 C 0.660(2) 0.5601(15) -0.0012(16) 0.115(7) Uiso 0.50 1 d PDU A 1
H9A H 0.7219 0.5346 0.0098 0.172 Uiso 0.50 1 calc PR A 1
H9B H 0.6387 0.5617 -0.0664 0.172 Uiso 0.50 1 calc PR A 1
H9C H 0.6045 0.5140 0.0039 0.172 Uiso 0.50 1 calc PR A 1
C10 C 0.7648(17) 0.7530(17) 0.0733(19) 0.104(7) Uiso 0.50 1 d PDU A 1
H10A H 0.7704 0.8209 0.1212 0.155 Uiso 0.50 1 calc PR A 1
H10B H 0.7443 0.7545 0.0080 0.155 Uiso 0.50 1 calc PR A 1
H10C H 0.8315 0.7368 0.0889 0.155 Uiso 0.50 1 calc PR A 1
C11 C 0.5757(15) 0.699(2) 0.049(2) 0.111(7) Uiso 0.50 1 d PDU A 1
H11A H 0.5217 0.6449 0.0469 0.167 Uiso 0.50 1 calc PR A 1
H11B H 0.5587 0.7043 -0.0146 0.167 Uiso 0.50 1 calc PR A 1
H11C H 0.5805 0.7656 0.0987 0.167 Uiso 0.50 1 calc PR A 1
C9A C 0.735(2) 0.595(2) 0.020(2) 0.130(8) Uiso 0.50 1 d PDU A 2
H9A1 H 0.8094 0.6161 0.0554 0.194 Uiso 0.50 1 calc PR A 2
H9A2 H 0.7211 0.5958 -0.0451 0.194 Uiso 0.50 1 calc PR A 2
H9A3 H 0.7062 0.5250 0.0146 0.194 Uiso 0.50 1 calc PR A 2
C10A C 0.7303(19) 0.7843(15) 0.0862(19) 0.106(7) Uiso 0.50 1 d PDU A 2
H10D H 0.7034 0.8331 0.1278 0.159 Uiso 0.50 1 calc PR A 2
H10E H 0.7103 0.7874 0.0216 0.159 Uiso 0.50 1 calc PR A 2
H10F H 0.8056 0.8028 0.1153 0.159 Uiso 0.50 1 calc PR A 2
C11A C 0.5699(15) 0.647(2) 0.013(2) 0.124(8) Uiso 0.50 1 d PDU A 2
H11D H 0.5346 0.5756 -0.0003 0.186 Uiso 0.50 1 calc PR A 2
H11E H 0.5652 0.6543 -0.0483 0.186 Uiso 0.50 1 calc PR A 2
H11F H 0.5374 0.6950 0.0482 0.186 Uiso 0.50 1 calc PR A 2
C12 C 0.6984(5) 0.6129(5) 0.5818(5) 0.0471(15) Uani 1 1 d . . .
H12 H 0.7619 0.6677 0.6306 0.056 Uiso 1 1 calc R . .
C13 C 0.6045(6) 0.6341(7) 0.6104(6) 0.066(2) Uani 1 1 d . . .
H13A H 0.6016 0.7056 0.6176 0.079 Uiso 1 1 calc R . .
H13B H 0.5408 0.5861 0.5571 0.079 Uiso 1 1 calc R . .
C14 C 0.6070(7) 0.6216(7) 0.7039(6) 0.076(3) Uani 1 1 d . . .
H14A H 0.5427 0.6315 0.7157 0.091 Uiso 1 1 calc R . .
H14B H 0.6656 0.6753 0.7590 0.091 Uiso 1 1 calc R . .
C15 C 0.6178(6) 0.5157(8) 0.6998(6) 0.075(3) Uani 1 1 d . . .
H15A H 0.5555 0.4621 0.6495 0.090 Uiso 1 1 calc R . .
H15B H 0.6233 0.5114 0.7634 0.090 Uiso 1 1 calc R . .
C16 C 0.7154(6) 0.4943(6) 0.6753(6) 0.0605(19) Uani 1 1 d . . .
H16A H 0.7782 0.5437 0.7288 0.073 Uiso 1 1 calc R . .
H16B H 0.7190 0.4234 0.6698 0.073 Uiso 1 1 calc R . .
C17 C 0.7117(5) 0.5055(5) 0.5792(5) 0.0443(15) Uani 1 1 d . . .
H17 H 0.6527 0.4502 0.5242 0.053 Uiso 1 1 calc R . .
C18 C 0.8117(5) 0.4258(5) 0.4836(5) 0.0431(14) Uani 1 1 d . . .
C19 C 0.7222(4) 0.3390(5) 0.4061(5) 0.0424(14) Uani 1 1 d . . .
C20 C 0.6903(5) 0.3302(6) 0.3108(5) 0.0544(17) Uani 1 1 d . . .
H20 H 0.7256 0.3799 0.2938 0.065 Uiso 1 1 calc R . .
C21 C 0.6070(6) 0.2499(6) 0.2384(5) 0.0598(19) Uani 1 1 d . . .
H21 H 0.5873 0.2461 0.1733 0.072 Uiso 1 1 calc R . .
C22 C 0.5520(5) 0.1751(5) 0.2596(5) 0.0503(16) Uani 1 1 d . . .
C23 C 0.5849(6) 0.1850(6) 0.3560(5) 0.0580(18) Uani 1 1 d . . .
H23 H 0.5505 0.1349 0.3732 0.070 Uiso 1 1 calc R . .
C24 C 0.6669(5) 0.2657(5) 0.4282(5) 0.0536(17) Uani 1 1 d . . .
H24 H 0.6854 0.2711 0.4937 0.064 Uiso 1 1 calc R . .
C25 C 0.4607(6) 0.0837(6) 0.1790(6) 0.068(2) Uani 1 1 d . . .
C26 C 0.5049(10) -0.0086(8) 0.1439(9) 0.133(5) Uani 1 1 d . . .
H26A H 0.5253 -0.0351 0.1954 0.200 Uiso 1 1 calc R . .
H26B H 0.5651 0.0138 0.1282 0.200 Uiso 1 1 calc R . .
H26C H 0.4523 -0.0634 0.0856 0.200 Uiso 1 1 calc R . .
C27 C 0.3786(8) 0.0555(10) 0.2189(8) 0.136(5) Uani 1 1 d . . .
H27A H 0.3218 -0.0018 0.1672 0.204 Uiso 1 1 calc R . .
H27B H 0.3524 0.1156 0.2428 0.204 Uiso 1 1 calc R . .
H27C H 0.4083 0.0344 0.2726 0.204 Uiso 1 1 calc R . .
C28 C 0.4112(9) 0.1095(8) 0.0895(7) 0.118(4) Uani 1 1 d . . .
H28A H 0.3538 0.0507 0.0410 0.177 Uiso 1 1 calc R . .
H28B H 0.4629 0.1234 0.0608 0.177 Uiso 1 1 calc R . .
H28C H 0.3857 0.1708 0.1102 0.177 Uiso 1 1 calc R . .
C29 C 1.0671(7) 0.4888(6) 0.7170(6) 0.071(2) Uani 1 1 d . . .
H29A H 0.9948 0.4546 0.6757 0.107 Uiso 1 1 calc R . .
H29B H 1.0979 0.4409 0.7419 0.107 Uiso 1 1 calc R . .
H29C H 1.1046 0.5094 0.6786 0.107 Uiso 1 1 calc R . .
C30 C 1.0070(10) 0.5607(9) 0.8972(8) 0.110(4) Uani 1 1 d . . .
H30A H 1.0162 0.6188 0.9572 0.165 Uiso 1 1 calc R . .
H30B H 1.0364 0.5076 0.9138 0.165 Uiso 1 1 calc R . .
H30C H 0.9333 0.5311 0.8587 0.165 Uiso 1 1 calc R . .
C31 C 1.2184(7) 0.6654(9) 0.9040(7) 0.100(3) Uani 1 1 d . . .
H31A H 1.2524 0.7096 0.8782 0.149 Uiso 1 1 calc R . .
H31B H 1.2512 0.6089 0.9040 0.149 Uiso 1 1 calc R . .
H31C H 1.2248 0.7066 0.9707 0.149 Uiso 1 1 calc R . .
C32 C 0.9097(9) 0.7791(9) 0.9121(8) 0.116(4) Uani 1 1 d . . .
H32A H 0.8552 0.7150 0.8704 0.174 Uiso 1 1 calc R . .
H32B H 0.8787 0.8372 0.9278 0.174 Uiso 1 1 calc R . .
H32C H 0.9486 0.7730 0.9724 0.174 Uiso 1 1 calc R . .
C33 C 1.1228(9) 0.8995(9) 0.9461(8) 0.117(4) Uani 1 1 d . . .
H33A H 1.1512 0.8697 0.9933 0.175 Uiso 1 1 calc R . .
H33B H 1.1069 0.9636 0.9794 0.175 Uiso 1 1 calc R . .
H33C H 1.1735 0.9147 0.9168 0.175 Uiso 1 1 calc R . .
C34 C 0.9379(7) 0.8722(6) 0.7715(8) 0.092(3) Uani 1 1 d . . .
H34A H 0.9880 0.9027 0.7484 0.138 Uiso 1 1 calc R . .
H34B H 0.9153 0.9271 0.8114 0.138 Uiso 1 1 calc R . .
H34C H 0.8783 0.8233 0.7154 0.138 Uiso 1 1 calc R . .
C35 C 1.1733(7) 0.8730(7) 0.7017(8) 0.089(3) Uani 1 1 d D . .
H35A H 1.2426 0.8632 0.7054 0.107 Uiso 1 1 calc R B 1
H35B H 1.1637 0.8814 0.7643 0.107 Uiso 1 1 calc R B 1
C36 C 1.152(2) 0.9675(16) 0.6689(18) 0.107(9) Uiso 0.50 1 d PD C 1
H36A H 1.1239 1.0127 0.7130 0.128 Uiso 0.50 1 calc PR C 1
H36B H 1.2178 1.0096 0.6733 0.128 Uiso 0.50 1 calc PR C 1
C37 C 1.077(2) 0.9245(17) 0.5653(18) 0.127(10) Uiso 0.50 1 d PD C 1
H37A H 1.0068 0.9317 0.5629 0.152 Uiso 0.50 1 calc PR C 1
H37B H 1.0999 0.9582 0.5253 0.152 Uiso 0.50 1 calc PR C 1
C36A C 1.200(3) 0.9749(18) 0.691(2) 0.159(15) Uiso 0.50 1 d PD C 2
H36C H 1.2750 1.0012 0.7069 0.191 Uiso 0.50 1 calc PR C 2
H36D H 1.1742 1.0286 0.7299 0.191 Uiso 0.50 1 calc PR C 2
C37A C 1.138(3) 0.9326(16) 0.580(2) 0.154(13) Uiso 0.50 1 d PD C 2
H37C H 1.1858 0.9443 0.5463 0.185 Uiso 0.50 1 calc PR C 2
H37D H 1.0870 0.9728 0.5690 0.185 Uiso 0.50 1 calc PR C 2
C38 C 1.0795(10) 0.8146(11) 0.5339(11) 0.150(6) Uani 1 1 d D . .
H38A H 1.0145 0.7693 0.4809 0.180 Uiso 1 1 calc R C 1
H38B H 1.1377 0.8050 0.5108 0.180 Uiso 1 1 calc R C 1
O4 O 0.555(3) 0.840(3) 0.320(2) 0.212(6) Uiso 0.50 1 d PDU D 1
C39 C 0.633(3) 0.908(4) 0.412(3) 0.209(6) Uiso 0.50 1 d PDU D 1
C40 C 0.627(3) 0.863(3) 0.489(3) 0.207(6) Uiso 0.50 1 d PDU D 1
C41 C 0.511(4) 0.805(4) 0.429(3) 0.207(6) Uiso 0.50 1 d PDU D 1
C42 C 0.482(3) 0.755(3) 0.316(3) 0.210(6) Uiso 0.50 1 d PDU D 1
O4A O 0.564(3) 0.931(2) 0.379(2) 0.209(6) Uiso 0.50 1 d PDU E 2
C39A C 0.646(3) 0.947(4) 0.466(3) 0.208(6) Uiso 0.50 1 d PDU E 2
C40A C 0.583(3) 0.883(4) 0.505(3) 0.207(6) Uiso 0.50 1 d PDU E 2
C41A C 0.528(4) 0.782(3) 0.415(3) 0.207(6) Uiso 0.50 1 d PDU E 2
C42A C 0.482(3) 0.839(3) 0.349(3) 0.210(6) Uiso 0.50 1 d PDU E 2
O5 O 0.142(2) 0.831(3) 0.348(2) 0.231(8) Uiso 0.50 1 d PDU . .
C43 C 0.074(3) 0.862(3) 0.281(3) 0.227(8) Uiso 0.50 1 d PDU . .
C44 C 0.111(3) 0.849(3) 0.192(3) 0.223(8) Uiso 0.50 1 d PDU . .
C45 C 0.175(3) 0.769(3) 0.192(3) 0.223(9) Uiso 0.50 1 d PDU . .
C46 C 0.162(3) 0.747(3) 0.282(3) 0.224(8) Uiso 0.50 1 d PDU . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O1 2.223(4) . ?
Nd1 N3 2.346(5) . ?
Nd1 O2 2.395(4) 2_766 ?
Nd1 O3 2.520(5) . ?
Nd1 N2 2.526(5) . ?
Nd1 O2 2.593(4) . ?
Nd1 C18 2.985(6) . ?
Nd1 Si1 3.341(2) . ?
Si1 N3 1.704(6) . ?
Si1 C30 1.879(10) . ?
Si1 C29 1.888(9) . ?
Si1 C31 1.905(9) . ?
Si2 N3 1.710(6) . ?
Si2 C34 1.848(10) . ?
Si2 C32 1.866(10) . ?
Si2 C33 1.902(10) . ?
O1 C1 1.323(8) . ?
O2 C18 1.322(7) . ?
O2 Nd1 2.395(4) 2_766 ?
O3 C35 1.421(10) . ?
O3 C38 1.437(13) . ?
N1 C1 1.289(8) . ?
N1 C12 1.450(8) . ?
N2 C18 1.295(7) . ?
N2 C17 1.464(7) . ?
C1 C2 1.510(10) . ?
C2 C7 1.352(10) . ?
C2 C3 1.374(10) . ?
C3 C4 1.391(11) . ?
C3 H3 0.9400 . ?
C4 C5 1.369(12) . ?
C4 H4 0.9400 . ?
C5 C6 1.381(12) . ?
C5 C8 1.548(12) . ?
C6 C7 1.385(11) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 C10 1.503(16) . ?
C8 C11A 1.527(17) . ?
C8 C9A 1.528(17) . ?
C8 C9 1.536(16) . ?
C8 C10A 1.565(16) . ?
C8 C11 1.592(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 C13 1.529(9) . ?
C12 C17 1.533(9) . ?
C12 H12 0.9900 . ?
C13 C14 1.494(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C15 1.497(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.550(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C17 1.523(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17 0.9900 . ?
C18 C19 1.489(8) . ?
C19 C20 1.362(9) . ?
C19 C24 1.379(9) . ?
C20 C21 1.383(9) . ?
C20 H20 0.9400 . ?
C21 C22 1.383(10) . ?
C21 H21 0.9400 . ?
C22 C23 1.374(10) . ?
C22 C25 1.543(9) . ?
C23 C24 1.376(9) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 C27 1.502(13) . ?
C25 C26 1.519(13) . ?
C25 C28 1.536(13) . ?
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 C36A 1.494(18) . ?
C35 C36 1.600(16) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 C37 1.499(18) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C38 1.468(17) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C36A C37A 1.535(19) . ?
C36A H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C37A C38 1.552(18) . ?
C37A H37C 0.9800 . ?
C37A H37D 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
O4 C42 1.407(19) . ?
O4 C39 1.423(19) . ?
C39 C40 1.543(19) . ?
C40 C41 1.55(2) . ?
C41 C42 1.557(19) . ?
O4A C39A 1.417(19) . ?
O4A C42A 1.437(19) . ?
C39A C40A 1.533(19) . ?
C40A C41A 1.519(19) . ?
C41A C42A 1.55(2) . ?
O5 C46 1.406(19) . ?
O5 C43 1.420(18) . ?
C43 C44 1.553(18) . ?
C44 C45 1.546(18) . ?
C45 C46 1.569(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 N3 115.32(19) . . ?
O1 Nd1 O2 117.69(17) . 2_766 ?
N3 Nd1 O2 121.79(17) . 2_766 ?
O1 Nd1 O3 79.46(17) . . ?
N3 Nd1 O3 90.16(19) . . ?
O2 Nd1 O3 77.63(17) 2_766 . ?
O1 Nd1 N2 76.92(17) . . ?
N3 Nd1 N2 96.79(18) . . ?
O2 Nd1 N2 116.76(15) 2_766 . ?
O3 Nd1 N2 156.13(18) . . ?
O1 Nd1 O2 92.65(16) . . ?
N3 Nd1 O2 132.68(17) . . ?
O2 Nd1 O2 66.18(15) 2_766 . ?
O3 Nd1 O2 133.96(17) . . ?
N2 Nd1 O2 51.29(14) . . ?
O1 Nd1 C18 81.01(18) . . ?
N3 Nd1 C18 118.19(18) . . ?
O2 Nd1 C18 92.38(16) 2_766 . ?
O3 Nd1 C18 150.56(18) . . ?
N2 Nd1 C18 25.47(16) . . ?
O2 Nd1 C18 26.22(14) . . ?
O1 Nd1 Si1 141.33(13) . . ?
N3 Nd1 Si1 28.61(14) . . ?
O2 Nd1 Si1 100.56(12) 2_766 . ?
O3 Nd1 Si1 104.91(14) . . ?
N2 Nd1 Si1 91.56(13) . . ?
O2 Nd1 Si1 108.77(11) . . ?
C18 Nd1 Si1 104.13(13) . . ?
N3 Si1 C30 114.5(4) . . ?
N3 Si1 C29 107.9(3) . . ?
C30 Si1 C29 106.5(5) . . ?
N3 Si1 C31 114.2(4) . . ?
C30 Si1 C31 106.8(5) . . ?
C29 Si1 C31 106.3(5) . . ?
N3 Si1 Nd1 41.22(18) . . ?
C30 Si1 Nd1 130.4(4) . . ?
C29 Si1 Nd1 66.8(3) . . ?
C31 Si1 Nd1 122.4(3) . . ?
N3 Si2 C34 112.5(4) . . ?
N3 Si2 C32 113.6(4) . . ?
C34 Si2 C32 105.0(5) . . ?
N3 Si2 C33 113.0(4) . . ?
C34 Si2 C33 107.0(5) . . ?
C32 Si2 C33 105.1(6) . . ?
C1 O1 Nd1 137.5(4) . . ?
C18 O2 Nd1 152.4(4) . 2_766 ?
C18 O2 Nd1 93.7(3) . . ?
Nd1 O2 Nd1 113.82(15) 2_766 . ?
C35 O3 C38 109.2(7) . . ?
C35 O3 Nd1 132.2(6) . . ?
C38 O3 Nd1 118.6(6) . . ?
C1 N1 C12 119.9(6) . . ?
C18 N2 C17 122.7(5) . . ?
C18 N2 Nd1 97.5(4) . . ?
C17 N2 Nd1 133.0(4) . . ?
Si1 N3 Si2 123.8(3) . . ?
Si1 N3 Nd1 110.2(3) . . ?
Si2 N3 Nd1 126.0(3) . . ?
N1 C1 O1 126.8(7) . . ?
N1 C1 C2 117.7(6) . . ?
O1 C1 C2 115.4(6) . . ?
C7 C2 C3 118.4(7) . . ?
C7 C2 C1 121.9(7) . . ?
C3 C2 C1 119.7(7) . . ?
C2 C3 C4 120.6(8) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 122.0(8) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 115.8(8) . . ?
C4 C5 C8 122.9(9) . . ?
C6 C5 C8 121.2(9) . . ?
C5 C6 C7 122.6(8) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C2 C7 C6 120.6(8) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C10 C8 C11A 120.0(17) . . ?
C10 C8 C9A 83.9(16) . . ?
C11A C8 C9A 109.0(17) . . ?
C10 C8 C9 115.7(16) . . ?
C11A C8 C9 75.6(15) . . ?
C9A C8 C9 37.7(12) . . ?
C10 C8 C5 113.7(13) . . ?
C11A C8 C5 116.1(14) . . ?
C9A C8 C5 108.5(13) . . ?
C9 C8 C5 109.8(12) . . ?
C10 C8 C10A 27.1(13) . . ?
C11A C8 C10A 102.8(17) . . ?
C9A C8 C10A 109.9(17) . . ?
C9 C8 C10A 135.6(16) . . ?
C5 C8 C10A 110.2(12) . . ?
C10 C8 C11 108.1(16) . . ?
C11A C8 C11 27.3(14) . . ?
C9A C8 C11 135.0(17) . . ?
C9 C8 C11 102.9(16) . . ?
C5 C8 C11 105.7(13) . . ?
C10A C8 C11 84.0(14) . . ?
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 C13 109.0(6) . . ?
N1 C12 C17 109.6(5) . . ?
C13 C12 C17 110.6(6) . . ?
N1 C12 H12 109.2 . . ?
C13 C12 H12 109.2 . . ?
C17 C12 H12 109.2 . . ?
C14 C13 C12 113.4(6) . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 C15 111.5(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 . . ?
C14 C15 C16 110.9(7) . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C15 110.8(6) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N2 C17 C16 109.7(5) . . ?
N2 C17 C12 107.9(5) . . ?
C16 C17 C12 111.4(5) . . ?
N2 C17 H17 109.3 . . ?
C16 C17 H17 109.3 . . ?
C12 C17 H17 109.3 . . ?
N2 C18 O2 115.8(5) . . ?
N2 C18 C19 126.1(6) . . ?
O2 C18 C19 118.0(5) . . ?
N2 C18 Nd1 57.0(3) . . ?
O2 C18 Nd1 60.1(3) . . ?
C19 C18 Nd1 166.2(5) . . ?
C20 C19 C24 117.4(6) . . ?
C20 C19 C18 121.2(6) . . ?
C24 C19 C18 121.4(6) . . ?
C19 C20 C21 121.5(7) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C22 121.6(7) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 116.3(6) . . ?
C23 C22 C25 121.7(7) . . ?
C21 C22 C25 121.9(7) . . ?
C22 C23 C24 122.1(7) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C19 121.1(7) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C27 C25 C26 110.2(10) . . ?
C27 C25 C28 109.1(9) . . ?
C26 C25 C28 107.4(9) . . ?
C27 C25 C22 110.7(7) . . ?
C26 C25 C22 107.3(7) . . ?
C28 C25 C22 112.0(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 C36A 116.5(15) . . ?
O3 C35 C36 97.6(11) . . ?
C36A C35 C36 23.2(18) . . ?
O3 C35 H35A 112.3 . . ?
C36A C35 H35A 91.6 . . ?
C36 C35 H35A 112.3 . . ?
O3 C35 H35B 112.3 . . ?
C36A C35 H35B 112.6 . . ?
C36 C35 H35B 112.3 . . ?
H35A C35 H35B 109.8 . . ?
C37 C36 C35 109.5(17) . . ?
C37 C36 H36A 109.8 . . ?
C35 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C38 C37 C36 100.4(18) . . ?
C38 C37 H37A 111.7 . . ?
C36 C37 H37A 111.7 . . ?
C38 C37 H37B 111.7 . . ?
C36 C37 H37B 111.7 . . ?
H37A C37 H37B 109.5 . . ?
C35 C36A C37A 96(2) . . ?
C35 C36A H36C 112.6 . . ?
C37A C36A H36C 112.6 . . ?
C35 C36A H36D 112.6 . . ?
C37A C36A H36D 112.6 . . ?
H36C C36A H36D 110.1 . . ?
C36A C37A C38 115(2) . . ?
C36A C37A H37C 108.6 . . ?
C38 C37A H37C 108.6 . . ?
C36A C37A H37D 108.6 . . ?
C38 C37A H37D 108.6 . . ?
H37C C37A H37D 107.6 . . ?
O3 C38 C37 104.8(16) . . ?
O3 C38 C37A 101.0(15) . . ?
C37 C38 C37A 30.5(17) . . ?
O3 C38 H38A 110.8 . . ?
C37 C38 H38A 110.8 . . ?
C37A C38 H38A 137.0 . . ?
O3 C38 H38B 110.8 . . ?
C37 C38 H38B 110.8 . . ?
C37A C38 H38B 84.7 . . ?
H38A C38 H38B 108.9 . . ?
C42 O4 C39 121(4) . . ?
O4 C39 C40 107(4) . . ?
C39 C40 C41 91(4) . . ?
C40 C41 C42 115(4) . . ?
O4 C42 C41 90(3) . . ?
C39A O4A C42A 112(3) . . ?
O4A C39A C40A 97(3) . . ?
C41A C40A C39A 102(4) . . ?
C40A C41A C42A 93(3) . . ?
O4A C42A C41A 104(3) . . ?
C46 O5 C43 100(2) . . ?
O5 C43 C44 109(2) . . ?
C45 C44 C43 104.8(17) . . ?
C44 C45 C46 97.9(17) . . ?
O5 C46 C45 113(2) . . ?

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
O1 Nd1 Si1 N3 -30.5(4) . . . . ?
O2 Nd1 Si1 N3 141.0(3) 2_766 . . . ?
O3 Nd1 Si1 N3 61.2(3) . . . . ?
N2 Nd1 Si1 N3 -101.4(3) . . . . ?
O2 Nd1 Si1 N3 -150.7(3) . . . . ?
C18 Nd1 Si1 N3 -123.8(3) . . . . ?
O1 Nd1 Si1 C30 51.2(5) . . . . ?
N3 Nd1 Si1 C30 81.7(6) . . . . ?
O2 Nd1 Si1 C30 -137.2(5) 2_766 . . . ?
O3 Nd1 Si1 C30 142.9(5) . . . . ?
N2 Nd1 Si1 C30 -19.6(5) . . . . ?
O2 Nd1 Si1 C30 -69.0(5) . . . . ?
C18 Nd1 Si1 C30 -42.0(5) . . . . ?
O1 Nd1 Si1 C29 143.6(4) . . . . ?
N3 Nd1 Si1 C29 174.1(4) . . . . ?
O2 Nd1 Si1 C29 -44.8(3) 2_766 . . . ?
O3 Nd1 Si1 C29 -124.7(3) . . . . ?
N2 Nd1 Si1 C29 72.8(3) . . . . ?
O2 Nd1 Si1 C29 23.4(3) . . . . ?
C18 Nd1 Si1 C29 50.3(3) . . . . ?
O1 Nd1 Si1 C31 -121.2(5) . . . . ?
N3 Nd1 Si1 C31 -90.6(5) . . . . ?
O2 Nd1 Si1 C31 50.4(4) 2_766 . . . ?
O3 Nd1 Si1 C31 -29.5(5) . . . . ?
N2 Nd1 Si1 C31 168.0(4) . . . . ?
O2 Nd1 Si1 C31 118.6(4) . . . . ?
C18 Nd1 Si1 C31 145.6(5) . . . . ?
N3 Nd1 O1 C1 -107.7(7) . . . . ?
O2 Nd1 O1 C1 97.3(6) 2_766 . . . ?
O3 Nd1 O1 C1 167.2(7) . . . . ?
N2 Nd1 O1 C1 -16.3(6) . . . . ?
O2 Nd1 O1 C1 32.9(7) . . . . ?
C18 Nd1 O1 C1 9.3(6) . . . . ?
Si1 Nd1 O1 C1 -92.1(7) . . . . ?
O1 Nd1 O2 C18 -63.4(4) . . . . ?
N3 Nd1 O2 C18 65.3(4) . . . . ?
O2 Nd1 O2 C18 177.4(5) 2_766 . . . ?
O3 Nd1 O2 C18 -141.3(4) . . . . ?
N2 Nd1 O2 C18 7.5(4) . . . . ?
Si1 Nd1 O2 C18 83.9(4) . . . . ?
O1 Nd1 O2 Nd1 119.2(2) . . . 2_766 ?
N3 Nd1 O2 Nd1 -112.1(2) . . . 2_766 ?
O2 Nd1 O2 Nd1 0.0 2_766 . . 2_766 ?
O3 Nd1 O2 Nd1 41.3(3) . . . 2_766 ?
N2 Nd1 O2 Nd1 -169.9(3) . . . 2_766 ?
C18 Nd1 O2 Nd1 -177.4(5) . . . 2_766 ?
Si1 Nd1 O2 Nd1 -93.53(18) . . . 2_766 ?
O1 Nd1 O3 C35 133.0(7) . . . . ?
N3 Nd1 O3 C35 17.2(7) . . . . ?
O2 Nd1 O3 C35 -105.4(7) 2_766 . . . ?
N2 Nd1 O3 C35 124.6(7) . . . . ?
O2 Nd1 O3 C35 -143.6(7) . . . . ?
C18 Nd1 O3 C35 -177.8(6) . . . . ?
Si1 Nd1 O3 C35 -7.6(7) . . . . ?
O1 Nd1 O3 C38 -47.2(9) . . . . ?
N3 Nd1 O3 C38 -162.9(9) . . . . ?
O2 Nd1 O3 C38 74.5(9) 2_766 . . . ?
N2 Nd1 O3 C38 -55.6(10) . . . . ?
O2 Nd1 O3 C38 36.3(9) . . . . ?
C18 Nd1 O3 C38 2.1(10) . . . . ?
Si1 Nd1 O3 C38 172.3(8) . . . . ?
O1 Nd1 N2 C18 96.6(4) . . . . ?
N3 Nd1 N2 C18 -148.9(4) . . . . ?
O2 Nd1 N2 C18 -18.1(5) 2_766 . . . ?
O3 Nd1 N2 C18 105.1(5) . . . . ?
O2 Nd1 N2 C18 -7.7(4) . . . . ?
Si1 Nd1 N2 C18 -120.7(4) . . . . ?
O1 Nd1 N2 C17 -53.7(5) . . . . ?
N3 Nd1 N2 C17 60.7(6) . . . . ?
O2 Nd1 N2 C17 -168.4(5) 2_766 . . . ?
O3 Nd1 N2 C17 -45.3(8) . . . . ?
O2 Nd1 N2 C17 -158.0(6) . . . . ?
C18 Nd1 N2 C17 -150.3(8) . . . . ?
Si1 Nd1 N2 C17 89.0(5) . . . . ?
C30 Si1 N3 Si2 54.5(6) . . . . ?
C29 Si1 N3 Si2 172.9(4) . . . . ?
C31 Si1 N3 Si2 -69.2(6) . . . . ?
Nd1 Si1 N3 Si2 178.5(6) . . . . ?
C30 Si1 N3 Nd1 -124.1(5) . . . . ?
C29 Si1 N3 Nd1 -5.7(4) . . . . ?
C31 Si1 N3 Nd1 112.3(4) . . . . ?
C34 Si2 N3 Si1 -179.2(4) . . . . ?
C32 Si2 N3 Si1 -60.1(6) . . . . ?
C33 Si2 N3 Si1 59.5(6) . . . . ?
C34 Si2 N3 Nd1 -0.9(5) . . . . ?
C32 Si2 N3 Nd1 118.2(5) . . . . ?
C33 Si2 N3 Nd1 -122.2(5) . . . . ?
O1 Nd1 N3 Si1 159.4(2) . . . . ?
O2 Nd1 N3 Si1 -46.7(3) 2_766 . . . ?
O3 Nd1 N3 Si1 -122.2(3) . . . . ?
N2 Nd1 N3 Si1 80.7(3) . . . . ?
O2 Nd1 N3 Si1 39.1(4) . . . . ?
C18 Nd1 N3 Si1 66.1(3) . . . . ?
O1 Nd1 N3 Si2 -19.1(4) . . . . ?
O2 Nd1 N3 Si2 134.8(3) 2_766 . . . ?
O3 Nd1 N3 Si2 59.3(4) . . . . ?
N2 Nd1 N3 Si2 -97.8(4) . . . . ?
O2 Nd1 N3 Si2 -139.4(3) . . . . ?
C18 Nd1 N3 Si2 -112.4(3) . . . . ?
Si1 Nd1 N3 Si2 -178.5(6) . . . . ?
C12 N1 C1 O1 1.6(11) . . . . ?
C12 N1 C1 C2 -178.8(6) . . . . ?
Nd1 O1 C1 N1 58.8(10) . . . . ?
Nd1 O1 C1 C2 -120.9(6) . . . . ?
N1 C1 C2 C7 -28.9(10) . . . . ?
O1 C1 C2 C7 150.8(7) . . . . ?
N1 C1 C2 C3 152.0(7) . . . . ?
O1 C1 C2 C3 -28.3(9) . . . . ?
C7 C2 C3 C4 1.0(12) . . . . ?
C1 C2 C3 C4 -179.8(7) . . . . ?
C2 C3 C4 C5 0.4(14) . . . . ?
C3 C4 C5 C6 -2.2(14) . . . . ?
C3 C4 C5 C8 179.9(9) . . . . ?
C4 C5 C6 C7 2.7(15) . . . . ?
C8 C5 C6 C7 -179.4(9) . . . . ?
C3 C2 C7 C6 -0.6(13) . . . . ?
C1 C2 C7 C6 -179.7(8) . . . . ?
C5 C6 C7 C2 -1.3(15) . . . . ?
C4 C5 C8 C10 2.0(18) . . . . ?
C6 C5 C8 C10 -175.8(14) . . . . ?
C4 C5 C8 C11A -143.4(15) . . . . ?
C6 C5 C8 C11A 38.8(18) . . . . ?
C4 C5 C8 C9A 93.4(16) . . . . ?
C6 C5 C8 C9A -84.4(16) . . . . ?
C4 C5 C8 C9 133.4(14) . . . . ?
C6 C5 C8 C9 -44.4(17) . . . . ?
C4 C5 C8 C10A -27.0(17) . . . . ?
C6 C5 C8 C10A 155.2(14) . . . . ?
C4 C5 C8 C11 -116.3(14) . . . . ?
C6 C5 C8 C11 65.9(15) . . . . ?
C1 N1 C12 C13 145.1(7) . . . . ?
C1 N1 C12 C17 -93.8(7) . . . . ?
N1 C12 C13 C14 173.9(7) . . . . ?
C17 C12 C13 C14 53.4(9) . . . . ?
C12 C13 C14 C15 -55.2(10) . . . . ?
C13 C14 C15 C16 55.8(10) . . . . ?
C14 C15 C16 C17 -56.4(9) . . . . ?
C18 N2 C17 C16 123.5(7) . . . . ?
Nd1 N2 C17 C16 -92.2(7) . . . . ?
C18 N2 C17 C12 -115.0(7) . . . . ?
Nd1 N2 C17 C12 29.3(7) . . . . ?
C15 C16 C17 N2 174.7(6) . . . . ?
C15 C16 C17 C12 55.2(8) . . . . ?
N1 C12 C17 N2 66.1(6) . . . . ?
C13 C12 C17 N2 -173.7(5) . . . . ?
N1 C12 C17 C16 -173.4(5) . . . . ?
C13 C12 C17 C16 -53.2(7) . . . . ?
C17 N2 C18 O2 167.7(6) . . . . ?
Nd1 N2 C18 O2 13.2(6) . . . . ?
C17 N2 C18 C19 -9.2(11) . . . . ?
Nd1 N2 C18 C19 -163.7(6) . . . . ?
C17 N2 C18 Nd1 154.5(7) . . . . ?
Nd1 O2 C18 N2 162.1(6) 2_766 . . . ?
Nd1 O2 C18 N2 -12.8(6) . . . . ?
Nd1 O2 C18 C19 -20.7(13) 2_766 . . . ?
Nd1 O2 C18 C19 164.4(5) . . . . ?
Nd1 O2 C18 Nd1 174.9(10) 2_766 . . . ?
O1 Nd1 C18 N2 -78.4(4) . . . . ?
N3 Nd1 C18 N2 35.6(5) . . . . ?
O2 Nd1 C18 N2 163.9(4) 2_766 . . . ?
O3 Nd1 C18 N2 -127.4(5) . . . . ?
O2 Nd1 C18 N2 166.3(7) . . . . ?
Si1 Nd1 C18 N2 62.4(4) . . . . ?
O1 Nd1 C18 O2 115.3(4) . . . . ?
N3 Nd1 C18 O2 -130.7(4) . . . . ?
O2 Nd1 C18 O2 -2.4(5) 2_766 . . . ?
O3 Nd1 C18 O2 66.3(6) . . . . ?
N2 Nd1 C18 O2 -166.3(7) . . . . ?
Si1 Nd1 C18 O2 -103.9(4) . . . . ?
O1 Nd1 C18 C19 29.2(18) . . . . ?
N3 Nd1 C18 C19 143.2(18) . . . . ?
O2 Nd1 C18 C19 -88.4(18) 2_766 . . . ?
O3 Nd1 C18 C19 -20(2) . . . . ?
N2 Nd1 C18 C19 107.7(19) . . . . ?
O2 Nd1 C18 C19 -86.0(18) . . . . ?
Si1 Nd1 C18 C19 170.1(18) . . . . ?
N2 C18 C19 C20 121.0(8) . . . . ?
O2 C18 C19 C20 -55.8(9) . . . . ?
Nd1 C18 C19 C20 23(2) . . . . ?
N2 C18 C19 C24 -57.4(10) . . . . ?
O2 C18 C19 C24 125.8(7) . . . . ?
Nd1 C18 C19 C24 -155.8(15) . . . . ?
C24 C19 C20 C21 -1.3(10) . . . . ?
C18 C19 C20 C21 -179.8(7) . . . . ?
C19 C20 C21 C22 0.3(12) . . . . ?
C20 C21 C22 C23 -0.2(11) . . . . ?
C20 C21 C22 C25 -178.5(7) . . . . ?
C21 C22 C23 C24 1.2(11) . . . . ?
C25 C22 C23 C24 179.4(7) . . . . ?
C22 C23 C24 C19 -2.3(12) . . . . ?
C20 C19 C24 C23 2.3(10) . . . . ?
C18 C19 C24 C23 -179.3(6) . . . . ?
C23 C22 C25 C27 36.0(12) . . . . ?
C21 C22 C25 C27 -145.8(9) . . . . ?
C23 C22 C25 C26 -84.3(10) . . . . ?
C21 C22 C25 C26 93.8(10) . . . . ?
C23 C22 C25 C28 158.1(9) . . . . ?
C21 C22 C25 C28 -23.8(11) . . . . ?
C38 O3 C35 C36A 20(2) . . . . ?
Nd1 O3 C35 C36A -160.6(18) . . . . ?
C38 O3 C35 C36 33.6(14) . . . . ?
Nd1 O3 C35 C36 -146.5(11) . . . . ?
O3 C35 C36 C37 -11(2) . . . . ?
C36A C35 C36 C37 136(6) . . . . ?
C35 C36 C37 C38 -15(3) . . . . ?
O3 C35 C36A C37A -12(3) . . . . ?
C36 C35 C36A C37A -50(4) . . . . ?
C35 C36A C37A C38 1(4) . . . . ?
C35 O3 C38 C37 -47.0(17) . . . . ?
Nd1 O3 C38 C37 133.1(14) . . . . ?
C35 O3 C38 C37A -16.0(19) . . . . ?
Nd1 O3 C38 C37A 164.1(15) . . . . ?
C36 C37 C38 O3 35(2) . . . . ?
C36 C37 C38 C37A -52(3) . . . . ?
C36A C37A C38 O3 9(3) . . . . ?
C36A C37A C38 C37 110(5) . . . . ?
C42 O4 C39 C40 6(6) . . . . ?
O4 C39 C40 C41 -25(4) . . . . ?
C39 C40 C41 C42 40(5) . . . . ?
C39 O4 C42 C41 17(5) . . . . ?
C40 C41 C42 O4 -36(5) . . . . ?
C42A O4A C39A C40A -23(5) . . . . ?
O4A C39A C40A C41A 49(4) . . . . ?
C39A C40A C41A C42A -54(4) . . . . ?
C39A O4A C42A C41A -11(5) . . . . ?
C40A C41A C42A O4A 39(4) . . . . ?
C46 O5 C43 C44 -37(4) . . . . ?
O5 C43 C44 C45 22(5) . . . . ?
C43 C44 C45 C46 1(4) . . . . ?
C43 O5 C46 C45 39(4) . . . . ?
C44 C45 C46 O5 -25(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.112
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1017174'
_audit_update_record             
;
2014-07-31 deposited with the CCDC.
2014-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H124 N6 O6 Si4 La2, 3(C4 H8 O)'
_chemical_formula_sum            'C88 H148 La2 N6 O9 Si4'
_chemical_formula_weight         1824.30

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'
La La -0.2871 2.4523 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.963(2)
_cell_length_b                   14.045(2)
_cell_length_c                   15.374(3)
_cell_angle_alpha                108.936(2)
_cell_angle_beta                 106.425(2)
_cell_angle_gamma                98.499(2)
_cell_volume                     2638.5(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9545
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24227
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         27.49
_reflns_number_total             11850
_reflns_number_gt                10069
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'CrystalStructure 3.7.0'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0851P)²+2.1440P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11850
_refine_ls_number_parameters     493
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1682
_refine_ls_wR_factor_gt          0.1586
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.979575(12) 0.629351(13) 0.606904(12) 0.03985(5) Uani 1 1 d . . .
Si1 Si 1.07855(9) 0.61054(10) 0.82767(8) 0.0679(3) Uani 1 1 d . . .
Si2 Si 1.00244(10) 0.80399(10) 0.85103(8) 0.0706(4) Uani 1 1 d . . .
O1 O 0.85794(17) 0.69047(18) 0.52358(17) 0.0545(6) Uani 1 1 d . . .
O2 O 0.90008(15) 0.43629(18) 0.47060(16) 0.0508(6) Uani 1 1 d . . .
O3 O 1.0937(2) 0.8016(2) 0.6234(2) 0.0882(9) Uani 1 1 d U C .
N1 N 0.6821(2) 0.6150(2) 0.4823(2) 0.0526(8) Uani 1 1 d . . .
N2 N 0.80701(18) 0.4948(2) 0.56210(18) 0.0426(6) Uani 1 1 d . . .
N3 N 1.0246(2) 0.6932(2) 0.78194(19) 0.0507(8) Uani 1 1 d . . .
C1 C 0.7599(3) 0.6527(3) 0.4636(2) 0.0510(9) Uani 1 1 d . . .
C2 C 0.7401(3) 0.6553(3) 0.3636(3) 0.0545(9) Uani 1 1 d . . .
C3 C 0.8068(3) 0.7273(3) 0.3493(3) 0.0710(12) Uani 1 1 d . . .
H3 H 0.8657 0.7735 0.4026 0.085 Uiso 1 1 calc R . .
C4 C 0.7877(4) 0.7319(3) 0.2571(3) 0.0812(14) Uani 1 1 d . . .
H4 H 0.8335 0.7825 0.2498 0.097 Uiso 1 1 calc R . .
C5 C 0.7053(4) 0.6661(3) 0.1776(3) 0.0759(13) Uani 1 1 d . A .
C6 C 0.6425(4) 0.5919(4) 0.1913(3) 0.0891(17) Uani 1 1 d . . .
H6 H 0.5869 0.5425 0.1366 0.107 Uiso 1 1 calc R . .
C7 C 0.6576(3) 0.5869(3) 0.2828(3) 0.0687(12) Uani 1 1 d . . .
H7 H 0.6111 0.5363 0.2894 0.082 Uiso 1 1 calc R . .
C8 C 0.6834(4) 0.6692(4) 0.0743(4) 0.111(2) Uani 1 1 d D . .
C9 C 0.6587(10) 0.5541(8) -0.0009(9) 0.116(4) Uiso 0.50 1 d PDU A 1
H9A H 0.7207 0.5297 0.0102 0.174 Uiso 0.50 1 calc PR A 1
H9B H 0.6347 0.5521 -0.0674 0.174 Uiso 0.50 1 calc PR A 1
H9C H 0.6052 0.5096 0.0079 0.174 Uiso 0.50 1 calc PR A 1
C10 C 0.7678(8) 0.7449(9) 0.0706(9) 0.116(4) Uiso 0.50 1 d PDU A 1
H10A H 0.7542 0.7384 0.0032 0.175 Uiso 0.50 1 calc PR A 1
H10B H 0.8336 0.7301 0.0954 0.175 Uiso 0.50 1 calc PR A 1
H10C H 0.7705 0.8153 0.1107 0.175 Uiso 0.50 1 calc PR A 1
C11 C 0.5749(8) 0.7015(10) 0.0482(10) 0.128(4) Uiso 0.50 1 d PDU A 1
H11A H 0.5186 0.6443 0.0370 0.192 Uiso 0.50 1 calc PR A 1
H11B H 0.5630 0.7167 -0.0106 0.192 Uiso 0.50 1 calc PR A 1
H11C H 0.5783 0.7629 0.1025 0.192 Uiso 0.50 1 calc PR A 1
C9A C 0.7337(10) 0.5939(10) 0.0183(10) 0.139(4) Uiso 0.50 1 d PDU A 2
H9A1 H 0.8080 0.6155 0.0530 0.209 Uiso 0.50 1 calc PR A 2
H9A2 H 0.7193 0.5944 -0.0471 0.209 Uiso 0.50 1 calc PR A 2
H9A3 H 0.7060 0.5240 0.0132 0.209 Uiso 0.50 1 calc PR A 2
C10A C 0.7368(9) 0.7826(7) 0.0865(9) 0.105(3) Uiso 0.50 1 d PDU A 2
H10D H 0.8113 0.7939 0.1093 0.157 Uiso 0.50 1 calc PR A 2
H10E H 0.7182 0.8339 0.1341 0.157 Uiso 0.50 1 calc PR A 2
H10F H 0.7134 0.7895 0.0237 0.157 Uiso 0.50 1 calc PR A 2
C11A C 0.5709(9) 0.6485(13) 0.0093(11) 0.150(5) Uiso 0.50 1 d PDU A 2
H11D H 0.5358 0.5754 -0.0131 0.225 Uiso 0.50 1 calc PR A 2
H11E H 0.5693 0.6661 -0.0471 0.225 Uiso 0.50 1 calc PR A 2
H11F H 0.5363 0.6911 0.0467 0.225 Uiso 0.50 1 calc PR A 2
C12 C 0.6977(2) 0.6125(3) 0.5791(2) 0.0497(9) Uani 1 1 d . . .
H12 H 0.7612 0.6670 0.6272 0.060 Uiso 1 1 calc R . .
C13 C 0.6051(3) 0.6353(3) 0.6083(3) 0.0655(12) Uani 1 1 d . . .
H13A H 0.6030 0.7068 0.6153 0.079 Uiso 1 1 calc R . .
H13B H 0.5413 0.5879 0.5556 0.079 Uiso 1 1 calc R . .
C14 C 0.6086(3) 0.6233(4) 0.7032(3) 0.0775(14) Uani 1 1 d . . .
H14A H 0.5455 0.6345 0.7160 0.093 Uiso 1 1 calc R . .
H14B H 0.6678 0.6763 0.7576 0.093 Uiso 1 1 calc R . .
C15 C 0.6180(3) 0.5160(4) 0.6983(3) 0.0751(13) Uani 1 1 d . . .
H15A H 0.5559 0.4631 0.6479 0.090 Uiso 1 1 calc R . .
H15B H 0.6237 0.5111 0.7616 0.090 Uiso 1 1 calc R . .
C16 C 0.7136(3) 0.4953(3) 0.6735(2) 0.0574(9) Uani 1 1 d . . .
H16A H 0.7758 0.5450 0.7268 0.069 Uiso 1 1 calc R . .
H16B H 0.7176 0.4248 0.6687 0.069 Uiso 1 1 calc R . .
C17 C 0.7107(2) 0.5054(3) 0.5782(2) 0.0476(9) Uani 1 1 d . . .
H17 H 0.6524 0.4499 0.5233 0.057 Uiso 1 1 calc R . .
C18 C 0.8102(2) 0.4265(2) 0.4842(2) 0.0423(8) Uani 1 1 d . . .
C19 C 0.7216(2) 0.3392(2) 0.4070(2) 0.0435(8) Uani 1 1 d . . .
C20 C 0.6898(3) 0.3308(3) 0.3106(3) 0.0575(10) Uani 1 1 d . . .
H20 H 0.7248 0.3803 0.2934 0.069 Uiso 1 1 calc R . .
C21 C 0.6066(3) 0.2499(3) 0.2386(3) 0.0611(11) Uani 1 1 d . . .
H21 H 0.5863 0.2462 0.1736 0.073 Uiso 1 1 calc R . .
C22 C 0.5527(3) 0.1746(3) 0.2598(2) 0.0511(9) Uani 1 1 d . . .
C23 C 0.5856(3) 0.1842(3) 0.3563(3) 0.0587(10) Uani 1 1 d . . .
H23 H 0.5513 0.1341 0.3732 0.070 Uiso 1 1 calc R . .
C24 C 0.6673(3) 0.2649(3) 0.4293(2) 0.0550(9) Uani 1 1 d . . .
H24 H 0.6862 0.2693 0.4945 0.066 Uiso 1 1 calc R . .
C25 C 0.4617(3) 0.0836(3) 0.1798(3) 0.0666(12) Uani 1 1 d . . .
C26 C 0.5057(5) -0.0096(4) 0.1447(5) 0.131(3) Uani 1 1 d . . .
H26A H 0.5092 -0.0469 0.1882 0.197 Uiso 1 1 calc R . .
H26B H 0.5747 0.0151 0.1453 0.197 Uiso 1 1 calc R . .
H26C H 0.4613 -0.0561 0.0784 0.197 Uiso 1 1 calc R . .
C27 C 0.3792(4) 0.0557(5) 0.2200(4) 0.136(3) Uani 1 1 d . . .
H27A H 0.3171 0.0091 0.1660 0.204 Uiso 1 1 calc R . .
H27B H 0.3636 0.1187 0.2556 0.204 Uiso 1 1 calc R . .
H27C H 0.4040 0.0213 0.2640 0.204 Uiso 1 1 calc R . .
C28 C 0.4122(5) 0.1124(5) 0.0922(4) 0.116(2) Uani 1 1 d . . .
H28A H 0.3501 0.0580 0.0467 0.173 Uiso 1 1 calc R . .
H28B H 0.4608 0.1196 0.0590 0.173 Uiso 1 1 calc R . .
H28C H 0.3944 0.1779 0.1157 0.173 Uiso 1 1 calc R . .
C29 C 1.0688(4) 0.4910(3) 0.7209(3) 0.0775(12) Uani 1 1 d . . .
H29A H 0.9966 0.4577 0.6801 0.116 Uiso 1 1 calc R . .
H29B H 1.0990 0.4427 0.7454 0.116 Uiso 1 1 calc R . .
H29C H 1.1058 0.5111 0.6822 0.116 Uiso 1 1 calc R . .
C30 C 1.0095(5) 0.5590(5) 0.8996(4) 0.1143(19) Uani 1 1 d . . .
H30A H 1.0249 0.6136 0.9635 0.171 Uiso 1 1 calc R . .
H30B H 1.0329 0.4999 0.9082 0.171 Uiso 1 1 calc R . .
H30C H 0.9355 0.5373 0.8640 0.171 Uiso 1 1 calc R . .
C31 C 1.2185(4) 0.6653(5) 0.9063(4) 0.112(2) Uani 1 1 d . . .
H31A H 1.2489 0.7209 0.8901 0.168 Uiso 1 1 calc R . .
H31B H 1.2540 0.6106 0.8948 0.168 Uiso 1 1 calc R . .
H31C H 1.2252 0.6928 0.9750 0.168 Uiso 1 1 calc R . .
C32 C 0.9122(4) 0.7794(5) 0.9165(4) 0.116(2) Uani 1 1 d . . .
H32A H 0.8420 0.7489 0.8695 0.174 Uiso 1 1 calc R . .
H32B H 0.9157 0.8449 0.9661 0.174 Uiso 1 1 calc R . .
H32C H 0.9325 0.7319 0.9476 0.174 Uiso 1 1 calc R . .
C33 C 1.1223(5) 0.9012(5) 0.9482(4) 0.126(3) Uani 1 1 d . . .
H33A H 1.1562 0.8697 0.9917 0.190 Uiso 1 1 calc R . .
H33B H 1.1042 0.9614 0.9856 0.190 Uiso 1 1 calc R . .
H33C H 1.1688 0.9228 0.9176 0.190 Uiso 1 1 calc R . .
C34 C 0.9410(4) 0.8739(4) 0.7791(5) 0.103(2) Uani 1 1 d . . .
H34A H 0.9227 0.9310 0.8210 0.155 Uiso 1 1 calc R . .
H34B H 0.8790 0.8265 0.7256 0.155 Uiso 1 1 calc R . .
H34C H 0.9887 0.9014 0.7524 0.155 Uiso 1 1 calc R . .
C35 C 1.1795(4) 0.8792(4) 0.7044(4) 0.0921(14) Uani 1 1 d U . .
H35A H 1.2385 0.8504 0.7220 0.111 Uiso 1 1 calc R B 1
H35B H 1.1601 0.9077 0.7621 0.111 Uiso 1 1 calc R B 1
C36 C 1.2054(12) 0.9656(11) 0.6625(10) 0.129(5) Uiso 0.50 1 d P C 1
H36A H 1.2106 1.0348 0.7089 0.155 Uiso 0.50 1 calc PR C 1
H36B H 1.2713 0.9664 0.6515 0.155 Uiso 0.50 1 calc PR C 1
C37 C 1.1179(11) 0.9371(10) 0.5666(10) 0.122(4) Uiso 0.50 1 d P C 1
H37A H 1.0674 0.9776 0.5754 0.147 Uiso 0.50 1 calc PR C 1
H37B H 1.1437 0.9481 0.5166 0.147 Uiso 0.50 1 calc PR C 1
C36A C 1.1753(11) 0.9855(10) 0.7070(10) 0.122(5) Uiso 0.50 1 d P C 2
H36C H 1.1482 1.0208 0.7574 0.146 Uiso 0.50 1 calc PR C 2
H36D H 1.2443 1.0280 0.7212 0.146 Uiso 0.50 1 calc PR C 2
C37A C 1.1216(11) 0.9727(10) 0.6313(10) 0.119(4) Uiso 0.50 1 d P C 2
H37C H 1.1575 1.0147 0.6043 0.143 Uiso 0.50 1 calc PR C 2
H37D H 1.0612 0.9980 0.6376 0.143 Uiso 0.50 1 calc PR C 2
C38 C 1.0757(5) 0.8327(5) 0.5419(5) 0.1255(17) Uani 1 1 d U . .
H38A H 1.1044 0.7917 0.4957 0.151 Uiso 1 1 calc R C 1
H38B H 1.0008 0.8162 0.5079 0.151 Uiso 1 1 calc R C 1
O4 O 0.5457(10) 0.8286(10) 0.3150(9) 0.2191(18) Uiso 0.50 1 d PDU D 1
C39 C 0.6233(13) 0.8931(16) 0.4085(10) 0.2166(17) Uiso 0.50 1 d PDU D 1
C40 C 0.5724(12) 0.8657(15) 0.4798(12) 0.2143(17) Uiso 0.50 1 d PDU D 1
C41 C 0.4738(14) 0.7866(16) 0.4104(10) 0.2141(19) Uiso 0.50 1 d PDU D 1
C42 C 0.4688(14) 0.7440(14) 0.3029(11) 0.2170(19) Uiso 0.50 1 d PDU D 1
O4A O 0.5597(9) 0.9264(10) 0.3703(9) 0.2154(19) Uiso 0.50 1 d PDU E 2
C39A C 0.6404(15) 0.9505(11) 0.4583(11) 0.2158(19) Uiso 0.50 1 d PDU E 2
C40A C 0.6291(13) 0.8614(12) 0.4956(13) 0.2146(19) Uiso 0.50 1 d PDU E 2
C41A C 0.5285(13) 0.7841(12) 0.4165(13) 0.2118(17) Uiso 0.50 1 d PDU E 2
C42A C 0.4742(14) 0.8419(13) 0.3541(15) 0.2175(18) Uiso 0.50 1 d PDU E 2
O5 O 0.1437(10) 0.7559(9) 0.3027(8) 0.251(3) Uiso 0.50 1 d PDU . .
C43 C 0.1590(15) 0.7524(10) 0.2101(11) 0.246(3) Uiso 0.50 1 d PDU . .
C44 C 0.1422(13) 0.8572(11) 0.2024(10) 0.244(3) Uiso 0.50 1 d PDU . .
C45 C 0.0944(14) 0.9060(10) 0.2836(11) 0.245(3) Uiso 0.50 1 d PDU . .
C46 C 0.0960(14) 0.8355(12) 0.3418(12) 0.245(3) Uiso 0.50 1 d PDU . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O1 2.275(2) . ?
La1 N3 2.398(3) . ?
La1 O2 2.443(2) 2_766 ?
La1 O3 2.586(3) . ?
La1 N2 2.593(2) . ?
La1 O2 2.661(2) . ?
La1 C18 3.044(3) . ?
La1 Si1 3.3966(13) . ?
Si1 N3 1.702(3) . ?
Si1 C31 1.867(5) . ?
Si1 C29 1.884(4) . ?
Si1 C30 1.895(6) . ?
Si2 N3 1.704(3) . ?
Si2 C34 1.829(6) . ?
Si2 C33 1.866(5) . ?
Si2 C32 1.879(6) . ?
O1 C1 1.326(4) . ?
O2 C18 1.324(4) . ?
O2 La1 2.443(2) 2_766 ?
O3 C38 1.426(7) . ?
O3 C35 1.436(5) . ?
N1 C1 1.284(5) . ?
N1 C12 1.455(5) . ?
N2 C18 1.286(4) . ?
N2 C17 1.454(4) . ?
C1 C2 1.496(5) . ?
C2 C7 1.372(5) . ?
C2 C3 1.386(6) . ?
C3 C4 1.393(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.352(5) . ?
C4 H4 0.9400 . ?
C5 C6 1.370(7) . ?
C5 C8 1.546(7) . ?
C6 C7 1.389(6) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 C10 1.494(11) . ?
C8 C9A 1.524(12) . ?
C8 C11A 1.530(12) . ?
C8 C9 1.569(10) . ?
C8 C10A 1.582(10) . ?
C8 C11 1.626(12) . ?
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 C13 1.528(5) . ?
C12 C17 1.538(5) . ?
C12 H12 0.9900 . ?
C13 C14 1.510(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C15 1.512(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.529(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C17 1.508(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17 0.9900 . ?
C18 C19 1.490(4) . ?
C19 C20 1.382(5) . ?
C19 C24 1.388(5) . ?
C20 C21 1.390(4) . ?
C20 H20 0.9400 . ?
C21 C22 1.386(5) . ?
C21 H21 0.9400 . ?
C22 C23 1.376(5) . ?
C22 C25 1.542(4) . ?
C23 C24 1.383(4) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 C27 1.513(7) . ?
C25 C26 1.534(8) . ?
C25 C28 1.537(7) . ?
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 C36A 1.491(15) . ?
C35 C36 1.590(16) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 C37 1.510(18) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C38 1.377(14) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C36A C37A 1.131(17) . ?
C36A H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C37A C38 1.882(14) . ?
C37A H37C 0.9800 . ?
C37A H37D 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
O4 C42 1.402(15) . ?
O4 C39 1.430(13) . ?
C39 C40 1.577(17) . ?
C40 C41 1.489(15) . ?
C41 C42 1.542(16) . ?
O4A C39A 1.394(15) . ?
O4A C42A 1.455(15) . ?
C39A C40A 1.542(17) . ?
C40A C41A 1.536(15) . ?
C41A C42A 1.558(17) . ?
O5 C46 1.436(16) . ?
O5 C43 1.485(16) . ?
C43 C44 1.561(16) . ?
C44 C45 1.589(16) . ?
C45 C46 1.533(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 La1 N3 116.77(10) . . ?
O1 La1 O2 117.63(9) . 2_766 ?
N3 La1 O2 121.12(9) . 2_766 ?
O1 La1 O3 79.37(10) . . ?
N3 La1 O3 90.25(10) . . ?
O2 La1 O3 79.16(10) 2_766 . ?
O1 La1 N2 76.41(9) . . ?
N3 La1 N2 97.03(9) . . ?
O2 La1 N2 115.89(8) 2_766 . ?
O3 La1 N2 155.45(10) . . ?
O1 La1 O2 92.36(8) . . ?
N3 La1 O2 130.84(9) . . ?
O2 La1 O2 66.43(7) 2_766 . ?
O3 La1 O2 135.77(10) . . ?
N2 La1 O2 50.04(7) . . ?
O1 La1 C18 80.43(8) . . ?
N3 La1 C18 117.47(9) . . ?
O2 La1 C18 92.16(8) 2_766 . ?
O3 La1 C18 151.02(10) . . ?
N2 La1 C18 24.75(8) . . ?
O2 La1 C18 25.74(8) . . ?
O1 La1 Si1 141.98(7) . . ?
N3 La1 Si1 27.95(8) . . ?
O2 La1 Si1 100.12(6) 2_766 . ?
O3 La1 Si1 105.04(8) . . ?
N2 La1 Si1 91.77(6) . . ?
O2 La1 Si1 107.57(6) . . ?
C18 La1 Si1 103.69(7) . . ?
N3 Si1 C31 114.4(2) . . ?
N3 Si1 C29 108.12(17) . . ?
C31 Si1 C29 106.8(3) . . ?
N3 Si1 C30 114.6(2) . . ?
C31 Si1 C30 107.4(3) . . ?
C29 Si1 C30 104.8(2) . . ?
N3 Si1 La1 41.33(9) . . ?
C31 Si1 La1 122.7(2) . . ?
C29 Si1 La1 67.03(14) . . ?
C30 Si1 La1 129.66(18) . . ?
N3 Si2 C34 113.5(2) . . ?
N3 Si2 C33 113.6(3) . . ?
C34 Si2 C33 105.6(3) . . ?
N3 Si2 C32 113.4(2) . . ?
C34 Si2 C32 103.9(3) . . ?
C33 Si2 C32 105.9(3) . . ?
C1 O1 La1 136.5(2) . . ?
C18 O2 La1 152.93(18) . 2_766 ?
C18 O2 La1 93.47(16) . . ?
La1 O2 La1 113.57(7) 2_766 . ?
C38 O3 C35 108.2(4) . . ?
C38 O3 La1 120.3(3) . . ?
C35 O3 La1 131.5(3) . . ?
C1 N1 C12 119.5(3) . . ?
C18 N2 C17 122.9(2) . . ?
C18 N2 La1 97.65(19) . . ?
C17 N2 La1 132.69(19) . . ?
Si1 N3 Si2 124.42(17) . . ?
Si1 N3 La1 110.72(14) . . ?
Si2 N3 La1 124.84(17) . . ?
N1 C1 O1 127.2(3) . . ?
N1 C1 C2 117.7(3) . . ?
O1 C1 C2 115.1(3) . . ?
C7 C2 C3 117.3(4) . . ?
C7 C2 C1 122.4(4) . . ?
C3 C2 C1 120.4(3) . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 122.1(4) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 116.8(4) . . ?
C4 C5 C8 122.9(4) . . ?
C6 C5 C8 120.3(4) . . ?
C5 C6 C7 122.6(4) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C2 C7 C6 120.4(4) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C10 C8 C9A 79.8(8) . . ?
C10 C8 C11A 120.4(9) . . ?
C9A C8 C11A 109.0(8) . . ?
C10 C8 C5 112.7(6) . . ?
C9A C8 C5 109.0(7) . . ?
C11A C8 C5 118.4(8) . . ?
C10 C8 C9 114.6(8) . . ?
C9A C8 C9 38.5(7) . . ?
C11A C8 C9 77.2(8) . . ?
C5 C8 C9 107.6(6) . . ?
C10 C8 C10A 28.3(7) . . ?
C9A C8 C10A 107.3(8) . . ?
C11A C8 C10A 104.1(9) . . ?
C5 C8 C10A 108.6(5) . . ?
C9 C8 C10A 137.5(8) . . ?
C10 C8 C11 110.8(8) . . ?
C9A C8 C11 136.0(7) . . ?
C11A C8 C11 28.1(7) . . ?
C5 C8 C11 105.6(7) . . ?
C9 C8 C11 105.0(7) . . ?
C10A C8 C11 86.1(7) . . ?
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 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B 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 C13 109.0(3) . . ?
N1 C12 C17 110.2(3) . . ?
C13 C12 C17 110.6(3) . . ?
N1 C12 H12 109.0 . . ?
C13 C12 H12 109.0 . . ?
C17 C12 H12 109.0 . . ?
C14 C13 C12 113.1(3) . . ?
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 111.1(3) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 110.1(4) . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 C15 111.9(3) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N2 C17 C16 110.1(3) . . ?
N2 C17 C12 107.5(3) . . ?
C16 C17 C12 111.6(3) . . ?
N2 C17 H17 109.2 . . ?
C16 C17 H17 109.2 . . ?
C12 C17 H17 109.2 . . ?
N2 C18 O2 116.8(2) . . ?
N2 C18 C19 125.9(3) . . ?
O2 C18 C19 117.2(3) . . ?
N2 C18 La1 57.60(15) . . ?
O2 C18 La1 60.79(13) . . ?
C19 C18 La1 166.4(2) . . ?
C20 C19 C24 117.8(3) . . ?
C20 C19 C18 120.6(3) . . ?
C24 C19 C18 121.6(3) . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 122.0(4) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C23 C22 C21 116.4(3) . . ?
C23 C22 C25 121.6(4) . . ?
C21 C22 C25 122.0(3) . . ?
C22 C23 C24 122.6(4) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C23 C24 C19 120.5(3) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C27 C25 C26 110.3(5) . . ?
C27 C25 C28 108.5(5) . . ?
C26 C25 C28 109.1(5) . . ?
C27 C25 C22 110.9(4) . . ?
C26 C25 C22 107.2(4) . . ?
C28 C25 C22 110.9(4) . . ?
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 C36A 110.3(6) . . ?
O3 C35 C36 102.9(6) . . ?
C36A C35 C36 33.5(8) . . ?
O3 C35 H35A 111.2 . . ?
C36A C35 H35A 131.0 . . ?
C36 C35 H35A 111.2 . . ?
O3 C35 H35B 111.2 . . ?
C36A C35 H35B 78.3 . . ?
C36 C35 H35B 111.2 . . ?
H35A C35 H35B 109.1 . . ?
C37 C36 C35 106.6(10) . . ?
C37 C36 H36A 110.4 . . ?
C35 C36 H36A 110.4 . . ?
C37 C36 H36B 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
C38 C37 C36 102.2(11) . . ?
C38 C37 H37A 111.3 . . ?
C36 C37 H37A 111.3 . . ?
C38 C37 H37B 111.3 . . ?
C36 C37 H37B 111.3 . . ?
H37A C37 H37B 109.2 . . ?
C37A C36A C35 105.4(12) . . ?
C37A C36A H36C 110.7 . . ?
C35 C36A H36C 110.7 . . ?
C37A C36A H36D 110.7 . . ?
C35 C36A H36D 110.7 . . ?
H36C C36A H36D 108.8 . . ?
C36A C37A C38 114.2(13) . . ?
C36A C37A H37C 108.7 . . ?
C38 C37A H37C 108.7 . . ?
C36A C37A H37D 108.7 . . ?
C38 C37A H37D 108.7 . . ?
H37C C37A H37D 107.6 . . ?
C37 C38 O3 114.4(7) . . ?
C37 C38 C37A 28.5(8) . . ?
O3 C38 C37A 88.7(6) . . ?
C37 C38 H38A 108.7 . . ?
O3 C38 H38A 108.7 . . ?
C37A C38 H38A 131.9 . . ?
C37 C38 H38B 108.7 . . ?
O3 C38 H38B 108.7 . . ?
C37A C38 H38B 108.4 . . ?
H38A C38 H38B 107.6 . . ?
C42 O4 C39 122.2(15) . . ?
O4 C39 C40 100.9(13) . . ?
C41 C40 C39 102.7(14) . . ?
C40 C41 C42 113.7(15) . . ?
O4 C42 C41 95.1(13) . . ?
C39A O4A C42A 111.4(14) . . ?
O4A C39A C40A 110.6(13) . . ?
C41A C40A C39A 101.6(14) . . ?
C40A C41A C42A 108.0(14) . . ?
O4A C42A C41A 102.5(14) . . ?
C46 O5 C43 114.1(13) . . ?
O5 C43 C44 104.7(12) . . ?
C43 C44 C45 105.8(12) . . ?
C46 C45 C44 106.4(12) . . ?
O5 C46 C45 107.3(13) . . ?

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
O1 La1 Si1 N3 -31.72(18) . . . . ?
O2 La1 Si1 N3 141.59(16) 2_766 . . . ?
O3 La1 Si1 N3 60.21(17) . . . . ?
N2 La1 Si1 N3 -101.71(16) . . . . ?
O2 La1 Si1 N3 -150.09(16) . . . . ?
C18 La1 Si1 N3 -123.65(16) . . . . ?
O1 La1 Si1 C31 -122.4(3) . . . . ?
N3 La1 Si1 C31 -90.7(3) . . . . ?
O2 La1 Si1 C31 50.9(3) 2_766 . . . ?
O3 La1 Si1 C31 -30.5(3) . . . . ?
N2 La1 Si1 C31 167.6(3) . . . . ?
O2 La1 Si1 C31 119.2(2) . . . . ?
C18 La1 Si1 C31 145.6(3) . . . . ?
O1 La1 Si1 C29 141.72(19) . . . . ?
N3 La1 Si1 C29 173.4(2) . . . . ?
O2 La1 Si1 C29 -44.96(17) 2_766 . . . ?
O3 La1 Si1 C29 -126.34(18) . . . . ?
N2 La1 Si1 C29 71.73(17) . . . . ?
O2 La1 Si1 C29 23.35(17) . . . . ?
C18 La1 Si1 C29 49.79(18) . . . . ?
O1 La1 Si1 C30 51.2(3) . . . . ?
N3 La1 Si1 C30 82.9(3) . . . . ?
O2 La1 Si1 C30 -135.5(3) 2_766 . . . ?
O3 La1 Si1 C30 143.2(3) . . . . ?
N2 La1 Si1 C30 -18.8(3) . . . . ?
O2 La1 Si1 C30 -67.1(3) . . . . ?
C18 La1 Si1 C30 -40.7(3) . . . . ?
N3 La1 O1 C1 -108.3(3) . . . . ?
O2 La1 O1 C1 95.2(3) 2_766 . . . ?
O3 La1 O1 C1 166.9(3) . . . . ?
N2 La1 O1 C1 -17.2(3) . . . . ?
O2 La1 O1 C1 30.7(3) . . . . ?
C18 La1 O1 C1 7.8(3) . . . . ?
Si1 La1 O1 C1 -92.2(3) . . . . ?
O1 La1 O2 C18 -62.0(2) . . . . ?
N3 La1 O2 C18 67.1(2) . . . . ?
O2 La1 O2 C18 178.7(3) 2_766 . . . ?
O3 La1 O2 C18 -139.2(2) . . . . ?
N2 La1 O2 C18 7.99(18) . . . . ?
Si1 La1 O2 C18 85.11(19) . . . . ?
O1 La1 O2 La1 119.24(11) . . . 2_766 ?
N3 La1 O2 La1 -111.60(13) . . . 2_766 ?
O2 La1 O2 La1 0.0 2_766 . . 2_766 ?
O3 La1 O2 La1 42.08(17) . . . 2_766 ?
N2 La1 O2 La1 -170.72(16) . . . 2_766 ?
C18 La1 O2 La1 -178.7(3) . . . 2_766 ?
Si1 La1 O2 La1 -93.61(10) . . . 2_766 ?
O1 La1 O3 C38 -40.8(4) . . . . ?
N3 La1 O3 C38 -158.0(4) . . . . ?
O2 La1 O3 C38 80.3(4) 2_766 . . . ?
N2 La1 O3 C38 -50.3(5) . . . . ?
O2 La1 O3 C38 41.6(5) . . . . ?
C18 La1 O3 C38 5.7(5) . . . . ?
Si1 La1 O3 C38 178.0(4) . . . . ?
O1 La1 O3 C35 139.7(4) . . . . ?
N3 La1 O3 C35 22.5(4) . . . . ?
O2 La1 O3 C35 -99.2(4) 2_766 . . . ?
N2 La1 O3 C35 130.2(4) . . . . ?
O2 La1 O3 C35 -137.9(4) . . . . ?
C18 La1 O3 C35 -173.8(4) . . . . ?
Si1 La1 O3 C35 -1.5(4) . . . . ?
O1 La1 N2 C18 96.7(2) . . . . ?
N3 La1 N2 C18 -147.4(2) . . . . ?
O2 La1 N2 C18 -17.7(2) 2_766 . . . ?
O3 La1 N2 C18 106.3(3) . . . . ?
O2 La1 N2 C18 -8.29(19) . . . . ?
Si1 La1 N2 C18 -119.9(2) . . . . ?
O1 La1 N2 C17 -53.7(3) . . . . ?
N3 La1 N2 C17 62.2(3) . . . . ?
O2 La1 N2 C17 -168.1(3) 2_766 . . . ?
O3 La1 N2 C17 -44.1(4) . . . . ?
O2 La1 N2 C17 -158.6(3) . . . . ?
C18 La1 N2 C17 -150.3(4) . . . . ?
Si1 La1 N2 C17 89.8(3) . . . . ?
C31 Si1 N3 Si2 -69.2(3) . . . . ?
C29 Si1 N3 Si2 171.9(2) . . . . ?
C30 Si1 N3 Si2 55.4(3) . . . . ?
La1 Si1 N3 Si2 178.2(3) . . . . ?
C31 Si1 N3 La1 112.5(2) . . . . ?
C29 Si1 N3 La1 -6.4(2) . . . . ?
C30 Si1 N3 La1 -122.8(2) . . . . ?
C34 Si2 N3 Si1 -178.8(2) . . . . ?
C33 Si2 N3 Si1 60.5(3) . . . . ?
C32 Si2 N3 Si1 -60.4(3) . . . . ?
C34 Si2 N3 La1 -0.8(3) . . . . ?
C33 Si2 N3 La1 -121.5(3) . . . . ?
C32 Si2 N3 La1 117.6(2) . . . . ?
O1 La1 N3 Si1 158.74(13) . . . . ?
O2 La1 N3 Si1 -45.59(18) 2_766 . . . ?
O3 La1 N3 Si1 -123.06(16) . . . . ?
N2 La1 N3 Si1 80.45(15) . . . . ?
O2 La1 N3 Si1 38.93(19) . . . . ?
C18 La1 N3 Si1 65.73(17) . . . . ?
O1 La1 N3 Si2 -19.5(2) . . . . ?
O2 La1 N3 Si2 136.17(16) 2_766 . . . ?
O3 La1 N3 Si2 58.71(19) . . . . ?
N2 La1 N3 Si2 -97.79(18) . . . . ?
O2 La1 N3 Si2 -139.31(15) . . . . ?
C18 La1 N3 Si2 -112.51(18) . . . . ?
Si1 La1 N3 Si2 -178.2(3) . . . . ?
C12 N1 C1 O1 0.9(5) . . . . ?
C12 N1 C1 C2 -179.1(3) . . . . ?
La1 O1 C1 N1 59.7(5) . . . . ?
La1 O1 C1 C2 -120.3(3) . . . . ?
N1 C1 C2 C7 -25.9(6) . . . . ?
O1 C1 C2 C7 154.1(4) . . . . ?
N1 C1 C2 C3 155.0(4) . . . . ?
O1 C1 C2 C3 -25.0(5) . . . . ?
C7 C2 C3 C4 2.5(7) . . . . ?
C1 C2 C3 C4 -178.4(4) . . . . ?
C2 C3 C4 C5 -1.2(8) . . . . ?
C3 C4 C5 C6 -1.8(8) . . . . ?
C3 C4 C5 C8 -179.2(5) . . . . ?
C4 C5 C6 C7 3.6(8) . . . . ?
C8 C5 C6 C7 -178.9(5) . . . . ?
C3 C2 C7 C6 -0.7(7) . . . . ?
C1 C2 C7 C6 -179.8(4) . . . . ?
C5 C6 C7 C2 -2.4(8) . . . . ?
C4 C5 C8 C10 5.5(9) . . . . ?
C6 C5 C8 C10 -171.8(7) . . . . ?
C4 C5 C8 C9A 92.1(7) . . . . ?
C6 C5 C8 C9A -85.3(8) . . . . ?
C4 C5 C8 C11A -142.7(9) . . . . ?
C6 C5 C8 C11A 40.0(10) . . . . ?
C4 C5 C8 C9 132.7(7) . . . . ?
C6 C5 C8 C9 -44.6(8) . . . . ?
C4 C5 C8 C10A -24.4(8) . . . . ?
C6 C5 C8 C10A 158.2(7) . . . . ?
C4 C5 C8 C11 -115.6(7) . . . . ?
C6 C5 C8 C11 67.1(7) . . . . ?
C1 N1 C12 C13 143.0(3) . . . . ?
C1 N1 C12 C17 -95.4(4) . . . . ?
N1 C12 C13 C14 173.9(3) . . . . ?
C17 C12 C13 C14 52.6(4) . . . . ?
C12 C13 C14 C15 -55.5(4) . . . . ?
C13 C14 C15 C16 56.5(4) . . . . ?
C14 C15 C16 C17 -57.3(4) . . . . ?
C18 N2 C17 C16 123.9(3) . . . . ?
La1 N2 C17 C16 -91.8(3) . . . . ?
C18 N2 C17 C12 -114.3(3) . . . . ?
La1 N2 C17 C12 29.9(4) . . . . ?
C15 C16 C17 N2 174.7(3) . . . . ?
C15 C16 C17 C12 55.5(4) . . . . ?
N1 C12 C17 N2 66.4(3) . . . . ?
C13 C12 C17 N2 -173.0(2) . . . . ?
N1 C12 C17 C16 -172.8(2) . . . . ?
C13 C12 C17 C16 -52.1(3) . . . . ?
C17 N2 C18 O2 168.7(3) . . . . ?
La1 N2 C18 O2 14.4(3) . . . . ?
C17 N2 C18 C19 -9.8(6) . . . . ?
La1 N2 C18 C19 -164.1(3) . . . . ?
C17 N2 C18 La1 154.3(4) . . . . ?
La1 O2 C18 N2 163.5(3) 2_766 . . . ?
La1 O2 C18 N2 -13.9(3) . . . . ?
La1 O2 C18 C19 -17.9(7) 2_766 . . . ?
La1 O2 C18 C19 164.7(3) . . . . ?
La1 O2 C18 La1 177.4(5) 2_766 . . . ?
O1 La1 C18 N2 -78.3(2) . . . . ?
N3 La1 C18 N2 37.0(2) . . . . ?
O2 La1 C18 N2 164.1(2) 2_766 . . . ?
O3 La1 C18 N2 -124.6(3) . . . . ?
O2 La1 C18 N2 165.3(3) . . . . ?
Si1 La1 C18 N2 63.1(2) . . . . ?
O1 La1 C18 O2 116.5(2) . . . . ?
N3 La1 C18 O2 -128.23(19) . . . . ?
O2 La1 C18 O2 -1.2(2) 2_766 . . . ?
O3 La1 C18 O2 70.1(3) . . . . ?
N2 La1 C18 O2 -165.3(3) . . . . ?
Si1 La1 C18 O2 -102.14(19) . . . . ?
O1 La1 C18 C19 31.1(9) . . . . ?
N3 La1 C18 C19 146.4(9) . . . . ?
O2 La1 C18 C19 -86.5(10) 2_766 . . . ?
O3 La1 C18 C19 -15.2(11) . . . . ?
N2 La1 C18 C19 109.4(10) . . . . ?
O2 La1 C18 C19 -85.4(10) . . . . ?
Si1 La1 C18 C19 172.5(9) . . . . ?
N2 C18 C19 C20 121.0(4) . . . . ?
O2 C18 C19 C20 -57.5(5) . . . . ?
La1 C18 C19 C20 20.6(11) . . . . ?
N2 C18 C19 C24 -58.0(5) . . . . ?
O2 C18 C19 C24 123.5(4) . . . . ?
La1 C18 C19 C24 -158.4(8) . . . . ?
C24 C19 C20 C21 -0.4(6) . . . . ?
C18 C19 C20 C21 -179.5(4) . . . . ?
C19 C20 C21 C22 -0.4(6) . . . . ?
C20 C21 C22 C23 0.2(6) . . . . ?
C20 C21 C22 C25 -178.8(4) . . . . ?
C21 C22 C23 C24 0.6(6) . . . . ?
C25 C22 C23 C24 179.7(4) . . . . ?
C22 C23 C24 C19 -1.4(6) . . . . ?
C20 C19 C24 C23 1.3(6) . . . . ?
C18 C19 C24 C23 -179.7(3) . . . . ?
C23 C22 C25 C27 36.3(6) . . . . ?
C21 C22 C25 C27 -144.7(5) . . . . ?
C23 C22 C25 C26 -84.2(6) . . . . ?
C21 C22 C25 C26 94.9(5) . . . . ?
C23 C22 C25 C28 156.8(4) . . . . ?
C21 C22 C25 C28 -24.1(6) . . . . ?
C38 O3 C35 C36A 38.1(9) . . . . ?
La1 O3 C35 C36A -142.4(7) . . . . ?
C38 O3 C35 C36 4.0(8) . . . . ?
La1 O3 C35 C36 -176.5(7) . . . . ?
O3 C35 C36 C37 10.2(12) . . . . ?
C36A C35 C36 C37 -97.1(17) . . . . ?
C35 C36 C37 C38 -20.5(14) . . . . ?
O3 C35 C36A C37A -18.0(16) . . . . ?
C36 C35 C36A C37A 64.7(15) . . . . ?
C35 C36A C37A C38 -4.5(18) . . . . ?
C36 C37 C38 O3 24.8(14) . . . . ?
C36 C37 C38 C37A 52.1(14) . . . . ?
C35 O3 C38 C37 -19.3(10) . . . . ?
La1 O3 C38 C37 161.1(8) . . . . ?
C35 O3 C38 C37A -31.9(7) . . . . ?
La1 O3 C38 C37A 148.5(5) . . . . ?
C36A C37A C38 C37 -131(3) . . . . ?
C36A C37A C38 O3 24.5(15) . . . . ?
C42 O4 C39 C40 -18(3) . . . . ?
O4 C39 C40 C41 1(2) . . . . ?
C39 C40 C41 C42 13(3) . . . . ?
C39 O4 C42 C41 24(2) . . . . ?
C40 C41 C42 O4 -21(2) . . . . ?
C42A O4A C39A C40A 17(2) . . . . ?
O4A C39A C40A C41A -1(2) . . . . ?
C39A C40A C41A C42A -13(2) . . . . ?
C39A O4A C42A C41A -24(2) . . . . ?
C40A C41A C42A O4A 23(2) . . . . ?
C46 O5 C43 C44 14.0(18) . . . . ?
O5 C43 C44 C45 -11.4(16) . . . . ?
C43 C44 C45 C46 5.8(17) . . . . ?
C43 O5 C46 C45 -10.5(18) . . . . ?
C44 C45 C46 O5 2.3(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.738
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.099
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1017176'
_audit_update_record             
;
2014-07-31 deposited with the CCDC.
2014-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.74(2)
_cell_length_b                   14.00(4)
_cell_length_c                   15.31(3)
_cell_angle_alpha                109.27(7)
_cell_angle_beta                 106.002(4)
_cell_angle_gamma                98.57(2)
_cell_volume                     2577(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    24292
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21029
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.50
_reflns_number_total             9510
_reflns_number_gt                6486
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'CrystalStructure 3.7.0'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1381P)²+1.2179P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9510
_refine_ls_number_parameters     494
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0897
_refine_ls_wR_factor_ref         0.2559
_refine_ls_wR_factor_gt          0.2305
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 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_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
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) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.094
_chemical_properties_physical    'Air-sensitive, Oxygen-sensitive'
