# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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/access/V1 
# 
# 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_g140718a
_database_code_depnum_ccdc_archive 'CCDC 1402610'
_audit_update_record             
;
2015-05-25 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;
_audit_creation_date             2014-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.11(C62 N8 Nd2 O4 Si4)'
_chemical_formula_sum            'C5.56 H0 N3.56 Nd0.22 O0.67 Si0.44'
_chemical_formula_weight         171.74
_chemical_melting_point          ?
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'
Nd Nd -0.1943 3.0179 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   12.3841(5)
_cell_length_b                   12.6832(5)
_cell_length_c                   14.0207(5)
_cell_angle_alpha                83.141(3)
_cell_angle_beta                 74.515(3)
_cell_angle_gamma                72.320(4)
_cell_volume                     2020.29(14)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    12945
_cell_measurement_temperature    223.0(2)
_cell_measurement_theta_max      30.1270
_cell_measurement_theta_min      3.3510
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21881
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.31
_diffrn_reflns_theta_min         2.85
_diffrn_ambient_temperature      223.0(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0602851000
_diffrn_orient_matrix_UB_12      -0.0285821000
_diffrn_orient_matrix_UB_13      -0.0150663000
_diffrn_orient_matrix_UB_21      0.0097669000
_diffrn_orient_matrix_UB_22      0.0461941000
_diffrn_orient_matrix_UB_23      -0.0312302000
_diffrn_orient_matrix_UB_31      0.0106128000
_diffrn_orient_matrix_UB_32      0.0223716000
_diffrn_orient_matrix_UB_33      0.0394744000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9272
_reflns_number_total             10436
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         6.050
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.288
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.148
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         10436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0788
_refine_ls_restrained_S_all      2.148
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2662
_refine_ls_wR_factor_ref         0.2742
_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. 
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Nd2 Nd 0.14128(3) 0.91111(2) 1.04023(2) 0.01835(15) Uiso 1 d . . .
Si2 Si 0.27839(19) 0.89950(17) 1.22745(15) 0.0304(4) Uiso 1 d . . .
Si3 Si 0.2589(2) 0.67739(19) 1.19805(16) 0.0326(5) Uiso 1 d . . .
C2 C 0.4184(10) 0.5862(9) 1.1635(7) 0.053(2) Uiso 1 d . . .
C3 C 0.2730(7) 1.3752(7) 0.7996(6) 0.0351(16) Uiso 1 d . . .
N6 N 0.2372(5) 0.8155(5) 1.1655(4) 0.0281(12) Uiso 1 d . . .
C1 C 0.3160(10) 1.4868(9) 0.6413(8) 0.058(3) Uiso 1 d . . .
C4 C 0.0262(7) 0.6152(7) 0.9199(6) 0.0345(16) Uiso 1 d . . .
C6 C 0.2652(8) 1.0377(7) 1.1565(6) 0.0407(18) Uiso 1 d . . .
O8 O -0.0215(5) 0.8451(4) 1.1030(4) 0.0260(10) Uiso 1 d . . .
C10 C 0.1102(8) 0.9145(7) 0.6617(6) 0.0419(19) Uiso 1 d . . .
C12 C 0.3293(7) 1.0232(6) 0.8551(5) 0.0301(15) Uiso 1 d . . .
C16 C 0.2506(8) 1.2619(7) 0.9606(6) 0.0415(18) Uiso 1 d . . .
O17 O 0.0054(4) 1.0797(4) 1.0990(3) 0.0264(10) Uiso 1 d . . .
N21 N 0.1674(5) 0.7988(5) 0.9022(4) 0.0261(12) Uiso 1 d . . .
C24 C 0.4663(8) 0.8187(7) 0.9632(6) 0.0409(18) Uiso 1 d . . .
C26 C -0.0041(9) 0.5984(8) 0.5729(7) 0.048(2) Uiso 1 d . . .
C28 C 0.4303(10) 0.8485(9) 1.2428(7) 0.051(2) Uiso 1 d . . .
N29 N 0.2038(5) 1.0451(5) 0.9005(4) 0.0256(11) Uiso 1 d . . .
N31 N 0.3683(5) 0.8283(5) 0.9181(4) 0.0275(12) Uiso 1 d . . .
C5 C 0.2654(8) 1.3992(7) 0.7043(6) 0.0382(17) Uiso 1 d . . .
C8 C 0.1862(9) 0.9340(8) 1.3566(7) 0.048(2) Uiso 1 d . . .
C11 C 0.0665(7) 0.8148(6) 0.6930(5) 0.0280(14) Uiso 1 d . . .
C7 C 0.0295(6) 0.6712(6) 0.8168(5) 0.0243(13) Uiso 1 d . . .
C13 C 0.3773(7) 0.9022(6) 0.8283(5) 0.0285(14) Uiso 1 d . . .
C15 C 0.2137(8) 1.3381(7) 0.6617(6) 0.0356(16) Uiso 1 d . . .
C18 C 0.0087(7) 0.6189(6) 0.7464(5) 0.0305(15) Uiso 1 d . . .
C20 C 0.1173(8) 1.1876(8) 0.6678(6) 0.0429(19) Uiso 1 d . . .
C22 C 0.0574(6) 0.7704(5) 0.7902(5) 0.0230(12) Uiso 1 d . . .
C9 C 0.2713(7) 0.7124(6) 0.8541(5) 0.0319(15) Uiso 1 d . . .
C17 C 0.1709(7) 1.2534(6) 0.7149(5) 0.0317(15) Uiso 1 d . . .
C27 C 0.2313(7) 1.2895(6) 0.8574(5) 0.0316(15) Uiso 1 d . . .
C29 C 0.0470(7) 0.7588(7) 0.6229(5) 0.0341(16) Uiso 1 d . . .
C31 C 0.3708(7) 0.7147(6) 0.8973(5) 0.0313(15) Uiso 1 d . . .
C36 C 0.0155(7) 0.6602(6) 0.6495(5) 0.0317(15) Uiso 1 d . . .
C37 C 0.1785(6) 1.2287(6) 0.8139(5) 0.0251(13) Uiso 1 d . . .
C39 C 0.2114(10) 0.6483(9) 1.3365(8) 0.055(2) Uiso 1 d . . .
C43 C 0.0749(6) 0.8314(6) 0.8663(5) 0.0244(13) Uiso 1 d . . .
C45 C 0.1326(6) 1.1385(5) 0.8740(5) 0.0225(12) Uiso 1 d . . .
C48 C 0.1773(9) 0.6134(8) 1.1380(7) 0.0440(19) Uiso 1 d . . .

_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
Nd2 Nd2 3.9127(6) 2_577 ?
Nd2 Si2 3.454(2) . ?
Nd2 N6 2.387(6) . ?
Nd2 O8 2.332(5) . ?
Nd2 O17 2.362(5) . ?
Nd2 N21 2.434(6) . ?
Nd2 N29 2.553(6) . ?
Nd2 N31 2.829(6) . ?
Si2 N6 1.714(7) . ?
Si2 C6 1.894(9) . ?
Si2 C28 1.856(11) . ?
Si2 C8 1.886(10) . ?
Si3 C2 1.926(11) . ?
Si3 N6 1.714(6) . ?
Si3 C39 1.898(10) . ?
Si3 C48 1.872(10) . ?
C3 C5 1.356(11) . ?
C3 C27 1.418(11) . ?
C1 C5 1.517(14) . ?
C4 C7 1.529(10) . ?
O8 C45 1.282(9) 2_577 ?
C10 C11 1.497(12) . ?
C12 N29 1.467(10) . ?
C12 C13 1.521(10) . ?
C16 C27 1.512(11) . ?
O17 C43 1.299(8) 2_577 ?
N21 C9 1.472(9) . ?
N21 C43 1.307(9) . ?
C24 N31 1.480(11) . ?
C26 C36 1.510(12) . ?
N29 C45 1.325(9) . ?
N31 C13 1.477(9) . ?
N31 C31 1.492(10) . ?
C5 C15 1.408(12) . ?
C11 C22 1.400(9) . ?
C11 C29 1.389(10) . ?
C7 C18 1.369(10) . ?
C7 C22 1.387(9) . ?
C15 C17 1.391(11) . ?
C18 C36 1.386(10) . ?
C20 C17 1.509(12) . ?
C22 C43 1.486(9) . ?
C9 C31 1.520(11) . ?
C17 C37 1.408(10) . ?
C27 C37 1.423(11) . ?
C29 C36 1.401(11) . ?
C37 C45 1.500(9) . ?
C43 O17 1.299(8) 2_577 ?
C45 O8 1.282(9) 2_577 ?

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
Si2 Nd2 Nd2 138.70(4) . 2_577 ?
N6 Nd2 Nd2 150.56(15) . 2_577 ?
N6 Nd2 Si2 27.02(15) . . ?
N6 Nd2 N21 114.4(2) . . ?
N6 Nd2 N29 129.4(2) . . ?
N6 Nd2 N31 81.54(19) . . ?
O8 Nd2 Nd2 65.26(12) . 2_577 ?
O8 Nd2 Si2 109.01(13) . . ?
O8 Nd2 N6 93.75(19) . . ?
O8 Nd2 O17 82.16(17) . . ?
O8 Nd2 N21 82.01(19) . . ?
O8 Nd2 N29 136.68(18) . . ?
O8 Nd2 N31 135.70(17) . . ?
O17 Nd2 Nd2 49.30(12) . 2_577 ?
O17 Nd2 Si2 89.87(12) . . ?
O17 Nd2 N6 110.26(18) . . ?
O17 Nd2 N21 133.29(18) . . ?
O17 Nd2 N29 79.81(17) . . ?
O17 Nd2 N31 140.82(18) . . ?
N21 Nd2 Nd2 84.25(14) . 2_577 ?
N21 Nd2 Si2 136.84(14) . . ?
N21 Nd2 N29 82.38(19) . . ?
N21 Nd2 N31 61.02(19) . . ?
N29 Nd2 Nd2 73.14(14) . 2_577 ?
N29 Nd2 Si2 109.98(14) . . ?
N29 Nd2 N31 65.25(18) . . ?
N31 Nd2 Nd2 127.88(12) . 2_577 ?
N31 Nd2 Si2 86.13(13) . . ?
N6 Si2 Nd2 39.2(2) . . ?
N6 Si2 C6 108.3(3) . . ?
N6 Si2 C28 115.9(4) . . ?
N6 Si2 C8 115.9(4) . . ?
C6 Si2 Nd2 70.0(3) . . ?
C28 Si2 Nd2 136.4(3) . . ?
C28 Si2 C6 106.7(5) . . ?
C28 Si2 C8 104.1(4) . . ?
C8 Si2 Nd2 119.0(3) . . ?
C8 Si2 C6 105.0(4) . . ?
N6 Si3 C2 115.8(4) . . ?
N6 Si3 C39 113.6(4) . . ?
N6 Si3 C48 111.7(4) . . ?
C39 Si3 C2 103.3(5) . . ?
C48 Si3 C2 105.0(4) . . ?
C48 Si3 C39 106.7(5) . . ?
C5 C3 C27 121.8(8) . . ?
Si2 N6 Nd2 113.8(3) . . ?
Si2 N6 Si3 121.1(4) . . ?
Si3 N6 Nd2 125.1(3) . . ?
C45 O8 Nd2 150.3(4) 2_577 . ?
N29 C12 C13 107.9(6) . . ?
C43 O17 Nd2 175.9(5) 2_577 . ?
C9 N21 Nd2 129.2(5) . . ?
C43 N21 Nd2 110.0(4) . . ?
C43 N21 C9 120.6(6) . . ?
C12 N29 Nd2 117.1(4) . . ?
C45 N29 Nd2 124.5(5) . . ?
C45 N29 C12 118.0(6) . . ?
C24 N31 Nd2 115.9(4) . . ?
C13 N31 Nd2 107.0(4) . . ?
C13 N31 C24 109.6(6) . . ?
C13 N31 C31 112.8(5) . . ?
C31 N31 Nd2 103.1(4) . . ?
C31 N31 C24 108.4(6) . . ?
C3 C5 C1 121.5(8) . . ?
C3 C5 C15 119.2(8) . . ?
C15 C5 C1 119.3(8) . . ?
C22 C11 C10 120.5(7) . . ?
C29 C11 C10 119.8(6) . . ?
C29 C11 C22 119.4(7) . . ?
C18 C7 C4 118.6(6) . . ?
C18 C7 C22 118.5(6) . . ?
C22 C7 C4 122.8(6) . . ?
N31 C13 C12 111.0(6) . . ?
C17 C15 C5 121.5(7) . . ?
C7 C18 C36 122.9(7) . . ?
C11 C22 C43 119.7(6) . . ?
C7 C22 C11 120.7(6) . . ?
C7 C22 C43 119.6(6) . . ?
N21 C9 C31 106.9(6) . . ?
C15 C17 C20 120.9(7) . . ?
C15 C17 C37 119.3(7) . . ?
C37 C17 C20 119.8(7) . . ?
C3 C27 C16 118.9(7) . . ?
C3 C27 C37 118.6(7) . . ?
C37 C27 C16 122.5(7) . . ?
C11 C29 C36 120.5(7) . . ?
N31 C31 C9 113.8(6) . . ?
C18 C36 C26 121.5(7) . . ?
C18 C36 C29 118.0(7) . . ?
C29 C36 C26 120.5(7) . . ?
C17 C37 C27 119.6(7) . . ?
C17 C37 C45 120.9(6) . . ?
C27 C37 C45 119.5(6) . . ?
O17 C43 N21 117.5(6) 2_577 . ?
O17 C43 C22 119.5(6) 2_577 . ?
N21 C43 C22 123.0(6) . . ?
O8 C45 N29 121.4(6) 2_577 . ?
O8 C45 C37 117.1(6) 2_577 . ?
N29 C45 C37 121.5(6) . . ?

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
Nd2 Nd2 Si2 N6 132.3(3) 2_577 . . . ?
Nd2 Nd2 Si2 C6 -60.8(3) 2_577 . . . ?
Nd2 Nd2 Si2 C28 -154.3(5) 2_577 . . . ?
Nd2 Nd2 Si2 C8 35.8(4) 2_577 . . . ?
Nd2 Nd2 N6 Si2 -83.7(4) 2_577 . . . ?
Nd2 Nd2 N6 Si3 93.2(4) 2_577 . . . ?
Nd2 Nd2 O8 C45 -21.4(8) 2_577 . . 2_577 ?
Nd2 Nd2 O17 C43 66(6) 2_577 . . 2_577 ?
Nd2 Nd2 N21 C9 166.6(6) 2_577 . . . ?
Nd2 Nd2 N21 C43 -7.9(4) 2_577 . . . ?
Nd2 Nd2 N29 C12 -166.6(5) 2_577 . . . ?
Nd2 Nd2 N29 C45 21.1(5) 2_577 . . . ?
Nd2 Nd2 N31 C24 148.1(5) 2_577 . . . ?
Nd2 Nd2 N31 C13 25.6(5) 2_577 . . . ?
Nd2 Nd2 N31 C31 -93.6(4) 2_577 . . . ?
Nd2 Si2 N6 Si3 -177.0(6) . . . . ?
Nd2 N21 C9 C31 -7.9(8) . . . . ?
Nd2 N21 C43 O17 6.8(7) . . . 2_577 ?
Nd2 N21 C43 C22 -171.9(5) . . . . ?
Nd2 N29 C45 O8 -19.7(9) . . . 2_577 ?
Nd2 N29 C45 C37 161.6(5) . . . . ?
Nd2 N31 C13 C12 45.7(6) . . . . ?
Nd2 N31 C31 C9 54.4(6) . . . . ?
Si2 Nd2 N6 Si3 176.9(6) . . . . ?
Si2 Nd2 O8 C45 114.3(9) . . . 2_577 ?
Si2 Nd2 O17 C43 -107(6) . . . 2_577 ?
Si2 Nd2 N21 C9 -18.3(7) . . . . ?
Si2 Nd2 N21 C43 167.2(4) . . . . ?
Si2 Nd2 N29 C12 56.9(5) . . . . ?
Si2 Nd2 N29 C45 -115.4(5) . . . . ?
Si2 Nd2 N31 C24 -6.2(5) . . . . ?
Si2 Nd2 N31 C13 -128.8(4) . . . . ?
Si2 Nd2 N31 C31 112.0(4) . . . . ?
C2 Si3 N6 Nd2 110.8(5) . . . . ?
C2 Si3 N6 Si2 -72.5(5) . . . . ?
C3 C5 C15 C17 -0.3(13) . . . . ?
C3 C27 C37 C17 1.2(11) . . . . ?
C3 C27 C37 C45 -179.3(6) . . . . ?
N6 Nd2 Si2 C6 167.0(4) . . . . ?
N6 Nd2 Si2 C28 73.5(6) . . . . ?
N6 Nd2 Si2 C8 -96.5(5) . . . . ?
N6 Nd2 O8 C45 137.1(9) . . . 2_577 ?
N6 Nd2 O17 C43 -89(6) . . . 2_577 ?
N6 Nd2 N21 C9 -37.1(6) . . . . ?
N6 Nd2 N21 C43 148.3(4) . . . . ?
N6 Nd2 N29 C12 35.1(6) . . . . ?
N6 Nd2 N29 C45 -137.2(5) . . . . ?
N6 Nd2 N31 C24 -33.0(5) . . . . ?
N6 Nd2 N31 C13 -155.6(5) . . . . ?
N6 Nd2 N31 C31 85.2(4) . . . . ?
C1 C5 C15 C17 176.9(8) . . . . ?
C4 C7 C18 C36 -176.7(7) . . . . ?
C4 C7 C22 C11 175.9(7) . . . . ?
C4 C7 C22 C43 -5.6(10) . . . . ?
C6 Si2 N6 Nd2 -12.9(4) . . . . ?
C6 Si2 N6 Si3 170.1(4) . . . . ?
O8 Nd2 Si2 N6 58.4(4) . . . . ?
O8 Nd2 Si2 C6 -134.6(3) . . . . ?
O8 Nd2 Si2 C28 131.9(5) . . . . ?
O8 Nd2 Si2 C8 -38.0(4) . . . . ?
O8 Nd2 N6 Si2 -126.2(3) . . . . ?
O8 Nd2 N6 Si3 50.7(4) . . . . ?
O8 Nd2 O17 C43 2(6) . . . 2_577 ?
O8 Nd2 N21 C9 -127.6(6) . . . . ?
O8 Nd2 N21 C43 57.8(5) . . . . ?
O8 Nd2 N29 C12 -150.1(4) . . . . ?
O8 Nd2 N29 C45 37.6(6) . . . . ?
O8 Nd2 N31 C24 -119.7(5) . . . . ?
O8 Nd2 N31 C13 117.7(4) . . . . ?
O8 Nd2 N31 C31 -1.4(5) . . . . ?
C10 C11 C22 C7 -172.8(7) . . . . ?
C10 C11 C22 C43 8.7(11) . . . . ?
C10 C11 C29 C36 174.7(7) . . . . ?
C12 N29 C45 O8 168.0(6) . . . 2_577 ?
C12 N29 C45 C37 -10.7(9) . . . . ?
C16 C27 C37 C17 -175.3(7) . . . . ?
C16 C27 C37 C45 4.2(11) . . . . ?
O17 Nd2 Si2 N6 140.1(4) . . . . ?
O17 Nd2 Si2 C6 -52.9(3) . . . . ?
O17 Nd2 Si2 C28 -146.4(5) . . . . ?
O17 Nd2 Si2 C8 43.6(4) . . . . ?
O17 Nd2 N6 Si2 -43.2(4) . . . . ?
O17 Nd2 N6 Si3 133.7(4) . . . . ?
O17 Nd2 O8 C45 27.2(9) . . . 2_577 ?
O17 Nd2 N21 C9 161.1(5) . . . . ?
O17 Nd2 N21 C43 -13.4(6) . . . . ?
O17 Nd2 N29 C12 143.0(5) . . . . ?
O17 Nd2 N29 C45 -29.3(5) . . . . ?
O17 Nd2 N31 C24 78.8(6) . . . . ?
O17 Nd2 N31 C13 -43.8(5) . . . . ?
O17 Nd2 N31 C31 -162.9(4) . . . . ?
N21 Nd2 Si2 N6 -40.4(4) . . . . ?
N21 Nd2 Si2 C6 126.6(4) . . . . ?
N21 Nd2 Si2 C28 33.1(5) . . . . ?
N21 Nd2 Si2 C8 -136.8(4) . . . . ?
N21 Nd2 N6 Si2 150.9(3) . . . . ?
N21 Nd2 N6 Si3 -32.2(4) . . . . ?
N21 Nd2 O8 C45 -108.7(9) . . . 2_577 ?
N21 Nd2 O17 C43 73(6) . . . 2_577 ?
N21 Nd2 N29 C12 -80.3(5) . . . . ?
N21 Nd2 N29 C45 107.3(6) . . . . ?
N21 Nd2 N31 C24 -157.1(6) . . . . ?
N21 Nd2 N31 C13 80.4(4) . . . . ?
N21 Nd2 N31 C31 -38.8(4) . . . . ?
N21 C9 C31 N31 -36.4(8) . . . . ?
C24 N31 C13 C12 -80.7(7) . . . . ?
C24 N31 C31 C9 177.8(6) . . . . ?
C28 Si2 N6 Nd2 -132.7(4) . . . . ?
C28 Si2 N6 Si3 50.3(6) . . . . ?
N29 Nd2 Si2 N6 -140.8(4) . . . . ?
N29 Nd2 Si2 C6 26.2(3) . . . . ?
N29 Nd2 Si2 C28 -67.3(5) . . . . ?
N29 Nd2 Si2 C8 122.7(4) . . . . ?
N29 Nd2 N6 Si2 50.3(4) . . . . ?
N29 Nd2 N6 Si3 -132.9(3) . . . . ?
N29 Nd2 O8 C45 -38.9(10) . . . 2_577 ?
N29 Nd2 O17 C43 143(6) . . . 2_577 ?
N29 Nd2 N21 C9 92.9(6) . . . . ?
N29 Nd2 N21 C43 -81.6(5) . . . . ?
N29 Nd2 N31 C24 107.9(5) . . . . ?
N29 Nd2 N31 C13 -14.7(4) . . . . ?
N29 Nd2 N31 C31 -133.9(5) . . . . ?
N29 C12 C13 N31 -64.9(7) . . . . ?
N31 Nd2 Si2 N6 -78.9(4) . . . . ?
N31 Nd2 Si2 C6 88.1(3) . . . . ?
N31 Nd2 Si2 C28 -5.4(5) . . . . ?
N31 Nd2 Si2 C8 -175.4(4) . . . . ?
N31 Nd2 N6 Si2 98.2(3) . . . . ?
N31 Nd2 N6 Si3 -85.0(4) . . . . ?
N31 Nd2 O8 C45 -141.2(8) . . . 2_577 ?
N31 Nd2 O17 C43 169(6) . . . 2_577 ?
N31 Nd2 N21 C9 27.0(5) . . . . ?
N31 Nd2 N21 C43 -147.5(5) . . . . ?
N31 Nd2 N29 C12 -18.8(4) . . . . ?
N31 Nd2 N29 C45 168.9(6) . . . . ?
C5 C3 C27 C16 175.6(8) . . . . ?
C5 C3 C27 C37 -1.0(12) . . . . ?
C5 C15 C17 C20 -179.2(8) . . . . ?
C5 C15 C17 C37 0.5(12) . . . . ?
C8 Si2 N6 Nd2 104.8(4) . . . . ?
C8 Si2 N6 Si3 -72.2(5) . . . . ?
C11 C22 C43 O17 73.2(9) . . . 2_577 ?
C11 C22 C43 N21 -108.1(8) . . . . ?
C11 C29 C36 C26 -179.1(8) . . . . ?
C11 C29 C36 C18 -2.2(12) . . . . ?
C7 C18 C36 C26 177.9(8) . . . . ?
C7 C18 C36 C29 1.1(12) . . . . ?
C7 C22 C43 O17 -105.3(8) . . . 2_577 ?
C7 C22 C43 N21 73.4(9) . . . . ?
C13 C12 N29 Nd2 49.9(6) . . . . ?
C13 C12 N29 C45 -137.2(6) . . . . ?
C13 N31 C31 C9 -60.7(8) . . . . ?
C15 C17 C37 C27 -0.9(11) . . . . ?
C15 C17 C37 C45 179.6(7) . . . . ?
C18 C7 C22 C11 -1.3(11) . . . . ?
C18 C7 C22 C43 177.1(7) . . . . ?
C20 C17 C37 C27 178.7(7) . . . . ?
C20 C17 C37 C45 -0.7(11) . . . . ?
C22 C11 C29 C36 1.6(12) . . . . ?
C22 C7 C18 C36 0.7(11) . . . . ?
C9 N21 C43 O17 -168.2(6) . . . 2_577 ?
C9 N21 C43 C22 13.0(10) . . . . ?
C17 C37 C45 O8 -68.2(9) . . . 2_577 ?
C17 C37 C45 N29 110.5(8) . . . . ?
C27 C3 C5 C1 -176.6(8) . . . . ?
C27 C3 C5 C15 0.6(13) . . . . ?
C27 C37 C45 O8 112.3(8) . . . 2_577 ?
C27 C37 C45 N29 -69.0(9) . . . . ?
C29 C11 C22 C7 0.2(11) . . . . ?
C29 C11 C22 C43 -178.2(7) . . . . ?
C31 N31 C13 C12 158.5(6) . . . . ?
C39 Si3 N6 Nd2 -130.0(5) . . . . ?
C39 Si3 N6 Si2 46.7(6) . . . . ?
C43 N21 C9 C31 166.1(6) . . . . ?
C48 Si3 N6 Nd2 -9.2(5) . . . . ?
C48 Si3 N6 Si2 167.4(4) . . . . ?

####################################################################### 
# 
# 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/access/V1 
# 
# 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_g141128a
_database_code_depnum_ccdc_archive 'CCDC 1402611'
_audit_update_record             
;
2015-12-28 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H116 La2 N6 O6 Si4'
_chemical_formula_weight         1527.87

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           MONOCLINIC
_symmetry_space_group_name_H-M   'P 1 2/c 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   13.8887(3)
_cell_length_b                   11.7360(3)
_cell_length_c                   24.6902(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.731(3)
_cell_angle_gamma                90.00
_cell_volume                     3909.44(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    253(2)
_cell_measurement_reflns_used    8913
_cell_measurement_theta_min      3.5760
_cell_measurement_theta_max      28.9160

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.5880
_exptl_absorpt_correction_T_max  0.6479
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      253(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21353
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6880
_reflns_number_gt                5703
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0594P)²+4.9059P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6880
_refine_ls_number_parameters     386
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.003
_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 0.346097(16) 0.64344(2) 0.711124(9) 0.02691(11) Uani 1 1 d . . .
Si1 Si 0.30271(11) 0.38322(12) 0.64326(7) 0.0484(4) Uani 1 1 d . . .
Si2 Si 0.23902(10) 0.39173(12) 0.75204(6) 0.0449(3) Uani 1 1 d . . .
O1 O 0.7650(2) 0.7109(3) 0.87654(11) 0.0372(7) Uani 1 1 d . . .
O2 O 0.5100(2) 0.6660(3) 0.69405(11) 0.0339(7) Uani 1 1 d . . .
N1 N 0.7920(2) 0.7833(3) 0.79857(14) 0.0350(8) Uani 1 1 d . . .
N2 N 0.6573(2) 0.7406(3) 0.69564(13) 0.0323(8) Uani 1 1 d . . .
N3 N 0.2899(3) 0.4530(3) 0.70243(16) 0.0395(9) Uani 1 1 d . . .
C1 C 0.8244(3) 0.7629(4) 0.85144(17) 0.0324(9) Uani 1 1 d . . .
C2 C 0.9274(3) 0.7916(4) 0.88478(16) 0.0326(10) Uani 1 1 d . . .
C3 C 0.9480(3) 0.8984(4) 0.90976(18) 0.0390(11) Uani 1 1 d . . .
C4 C 1.0434(3) 0.9199(4) 0.94039(18) 0.0438(12) Uani 1 1 d . . .
H4 H 1.0576 0.9910 0.9569 0.053 Uiso 1 1 calc R . .
C5 C 1.1181(3) 0.8403(5) 0.94737(19) 0.0455(12) Uani 1 1 d . . .
C6 C 1.0958(3) 0.7350(5) 0.92286(19) 0.0456(12) Uani 1 1 d . . .
H6 H 1.1452 0.6798 0.9278 0.055 Uiso 1 1 calc R . .
C7 C 1.0018(3) 0.7087(4) 0.89097(18) 0.0390(11) Uani 1 1 d . . .
C8 C 0.9799(4) 0.5961(5) 0.8625(2) 0.0616(15) Uani 1 1 d . . .
H8A H 0.9767 0.6048 0.8235 0.092 Uiso 1 1 calc R . .
H8B H 0.9175 0.5681 0.8674 0.092 Uiso 1 1 calc R . .
H8C H 1.0314 0.5430 0.8785 0.092 Uiso 1 1 calc R . .
C9 C 0.8680(4) 0.9881(5) 0.9022(2) 0.0599(15) Uani 1 1 d . . .
H9A H 0.8926 1.0533 0.9248 0.090 Uiso 1 1 calc R . .
H9B H 0.8115 0.9577 0.9134 0.090 Uiso 1 1 calc R . .
H9C H 0.8490 1.0105 0.8638 0.090 Uiso 1 1 calc R . .
C10 C 1.2217(4) 0.8663(6) 0.9797(2) 0.0631(17) Uani 1 1 d . . .
H10A H 1.2408 0.9404 0.9695 0.095 Uiso 1 1 calc R . .
H10B H 1.2664 0.8102 0.9714 0.095 Uiso 1 1 calc R . .
H10C H 1.2242 0.8650 1.0189 0.095 Uiso 1 1 calc R . .
C11 C 0.8505(3) 0.8410(4) 0.76514(18) 0.0377(10) Uani 1 1 d . . .
H11A H 0.8944 0.7864 0.7538 0.045 Uiso 1 1 calc R . .
H11B H 0.8913 0.8989 0.7877 0.045 Uiso 1 1 calc R . .
C12 C 0.7850(3) 0.8970(4) 0.71311(18) 0.0349(10) Uani 1 1 d . . .
C13 C 0.7131(4) 0.9810(4) 0.7295(2) 0.0491(12) Uani 1 1 d . . .
H13A H 0.6760 1.0191 0.6968 0.074 Uiso 1 1 calc R . .
H13B H 0.7496 1.0361 0.7550 0.074 Uiso 1 1 calc R . .
H13C H 0.6685 0.9406 0.7470 0.074 Uiso 1 1 calc R . .
C14 C 0.8541(4) 0.9600(5) 0.68308(19) 0.0461(12) Uani 1 1 d . . .
H14A H 0.9008 0.9072 0.6742 0.069 Uiso 1 1 calc R . .
H14B H 0.8890 1.0188 0.7069 0.069 Uiso 1 1 calc R . .
H14C H 0.8156 0.9935 0.6494 0.069 Uiso 1 1 calc R . .
C15 C 0.7266(3) 0.8073(4) 0.67226(17) 0.0365(10) Uani 1 1 d . . .
H15A H 0.6901 0.8458 0.6389 0.044 Uiso 1 1 calc R . .
H15B H 0.7733 0.7558 0.6613 0.044 Uiso 1 1 calc R . .
C16 C 0.5674(3) 0.7232(3) 0.66802(16) 0.0286(9) Uani 1 1 d . . .
C17 C 0.5222(3) 0.7623(4) 0.60970(16) 0.0310(9) Uani 1 1 d . . .
C18 C 0.4589(3) 0.8559(4) 0.60125(19) 0.0359(10) Uani 1 1 d . . .
C19 C 0.4202(4) 0.8925(5) 0.5468(2) 0.0499(13) Uani 1 1 d . . .
H19 H 0.3786 0.9556 0.5410 0.060 Uiso 1 1 calc R . .
C20 C 0.4413(4) 0.8384(5) 0.5008(2) 0.0515(13) Uani 1 1 d . . .
C21 C 0.5020(4) 0.7445(5) 0.51021(19) 0.0498(13) Uani 1 1 d . . .
H21 H 0.5153 0.7059 0.4799 0.060 Uiso 1 1 calc R . .
C22 C 0.5448(3) 0.7047(4) 0.56465(17) 0.0381(10) Uani 1 1 d . . .
C23 C 0.4332(4) 0.9186(5) 0.6493(2) 0.0488(12) Uani 1 1 d . . .
H23A H 0.4355 0.9992 0.6432 0.073 Uiso 1 1 calc R . .
H23B H 0.4799 0.8989 0.6833 0.073 Uiso 1 1 calc R . .
H23C H 0.3677 0.8975 0.6520 0.073 Uiso 1 1 calc R . .
C24 C 0.3990(5) 0.8813(6) 0.4421(2) 0.079(2) Uani 1 1 d . . .
H24A H 0.4463 0.8691 0.4199 0.119 Uiso 1 1 calc R . .
H24B H 0.3849 0.9612 0.4432 0.119 Uiso 1 1 calc R . .
H24C H 0.3391 0.8407 0.4259 0.119 Uiso 1 1 calc R . .
C25 C 0.6110(4) 0.6012(5) 0.5724(2) 0.0499(13) Uani 1 1 d . . .
H25A H 0.6774 0.6230 0.5906 0.075 Uiso 1 1 calc R . .
H25B H 0.6105 0.5686 0.5366 0.075 Uiso 1 1 calc R . .
H25C H 0.5872 0.5460 0.5948 0.075 Uiso 1 1 calc R . .
C26 C 0.1830(5) 0.3571(6) 0.5914(3) 0.080(2) Uani 1 1 d . . .
H26A H 0.1421 0.3078 0.6074 0.120 Uiso 1 1 calc R . .
H26B H 0.1959 0.3217 0.5587 0.120 Uiso 1 1 calc R . .
H26C H 0.1494 0.4282 0.5812 0.120 Uiso 1 1 calc R . .
C27 C 0.3784(4) 0.4729(5) 0.6065(2) 0.0606(15) Uani 1 1 d . . .
H27A H 0.3439 0.5427 0.5945 0.091 Uiso 1 1 calc R . .
H27B H 0.3892 0.4324 0.5747 0.091 Uiso 1 1 calc R . .
H27C H 0.4411 0.4897 0.6314 0.091 Uiso 1 1 calc R . .
C28 C 0.3668(5) 0.2434(5) 0.6575(3) 0.0797(19) Uani 1 1 d . . .
H28A H 0.4278 0.2529 0.6851 0.119 Uiso 1 1 calc R . .
H28B H 0.3807 0.2145 0.6238 0.119 Uiso 1 1 calc R . .
H28C H 0.3251 0.1906 0.6709 0.119 Uiso 1 1 calc R . .
C29 C 0.3340(5) 0.3123(6) 0.8056(3) 0.0753(18) Uani 1 1 d . . .
H29A H 0.3629 0.2533 0.7877 0.113 Uiso 1 1 calc R . .
H29B H 0.3027 0.2789 0.8326 0.113 Uiso 1 1 calc R . .
H29C H 0.3848 0.3640 0.8240 0.113 Uiso 1 1 calc R . .
C30 C 0.1873(5) 0.5064(5) 0.7898(2) 0.0637(15) Uani 1 1 d . . .
H30A H 0.2399 0.5558 0.8084 0.096 Uiso 1 1 calc R . .
H30B H 0.1563 0.4724 0.8167 0.096 Uiso 1 1 calc R . .
H30C H 0.1391 0.5498 0.7635 0.096 Uiso 1 1 calc R . .
C31 C 0.1342(4) 0.2915(6) 0.7238(3) 0.0720(17) Uani 1 1 d . . .
H31A H 0.0836 0.3306 0.6970 0.108 Uiso 1 1 calc R . .
H31B H 0.1072 0.2644 0.7538 0.108 Uiso 1 1 calc R . .
H31C H 0.1582 0.2281 0.7062 0.108 Uiso 1 1 calc R . .
O3 O 0.8834(10) 0.6190(11) 0.0108(5) 0.239(5) Uiso 1 1 d . . .
C33 C 0.9041(8) 0.7378(10) 0.0317(5) 0.138(4) Uiso 1 1 d . . .
H33A H 0.9732 0.7560 0.0344 0.165 Uiso 1 1 calc R . .
H33B H 0.8638 0.7907 0.0057 0.165 Uiso 1 1 calc R . .
C34 C 0.8019(9) 0.5876(11) 0.0348(5) 0.156(4) Uiso 1 1 d D . .
H34A H 0.8073 0.5084 0.0464 0.187 Uiso 1 1 calc R . .
H34B H 0.7391 0.5984 0.0080 0.187 Uiso 1 1 calc R . .
C35 C 0.8087(11) 0.6617(12) 0.0824(5) 0.183(6) Uiso 1 1 d D . .
H35A H 0.8249 0.6162 0.1162 0.219 Uiso 1 1 calc R . .
H35B H 0.7446 0.6966 0.0801 0.219 Uiso 1 1 calc R . .
C37 C 0.8824(11) 0.7505(14) 0.0862(6) 0.200(6) Uiso 1 1 d . . .
H37A H 0.9403 0.7365 0.1162 0.240 Uiso 1 1 calc R . .
H37B H 0.8555 0.8252 0.0909 0.240 Uiso 1 1 calc R . .


_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 N3 2.360(4) . ?
La1 O2 2.426(3) . ?
La1 O1 2.471(3) 2_656 ?
La1 N1 2.492(3) 2_656 ?
La1 N2 2.579(3) 2_656 ?
La1 O2 2.706(3) 2_656 ?
La1 C1 2.867(4) 2_656 ?
La1 C16 3.086(4) 2_656 ?
La1 Si1 3.4667(14) . ?
Si1 N3 1.721(4) . ?
Si1 C28 1.860(6) . ?
Si1 C26 1.868(7) . ?
Si1 C27 1.869(6) . ?
Si2 N3 1.711(4) . ?
Si2 C31 1.872(6) . ?
Si2 C30 1.875(6) . ?
Si2 C29 1.879(6) . ?
O1 C1 1.296(5) . ?
O1 La1 2.471(3) 2_656 ?
O2 C16 1.320(5) . ?
O2 La1 2.706(3) 2_656 ?
N1 C1 1.298(5) . ?
N1 C11 1.456(5) . ?
N1 La1 2.492(3) 2_656 ?
N2 C16 1.288(5) . ?
N2 C15 1.462(5) . ?
N2 La1 2.579(3) 2_656 ?
C1 C2 1.510(6) . ?
C1 La1 2.867(4) 2_656 ?
C2 C3 1.396(7) . ?
C2 C7 1.400(6) . ?
C3 C4 1.384(6) . ?
C3 C9 1.510(7) . ?
C4 C5 1.375(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(7) . ?
C5 C10 1.502(7) . ?
C6 C7 1.391(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.494(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.534(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.524(7) . ?
C12 C14 1.534(6) . ?
C12 C15 1.548(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.500(6) . ?
C16 La1 3.086(4) 2_656 ?
C17 C18 1.392(6) . ?
C17 C22 1.399(6) . ?
C18 C19 1.391(6) . ?
C18 C23 1.509(6) . ?
C19 C20 1.393(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.373(8) . ?
C20 C24 1.515(7) . ?
C21 C22 1.414(6) . ?
C21 H21 0.9300 . ?
C22 C25 1.507(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O3 C34 1.446(15) . ?
O3 C33 1.491(14) . ?
C33 C37 1.455(15) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.447(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C37 1.448(17) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?

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
N3 La1 O2 113.03(12) . . ?
N3 La1 O1 95.71(12) . 2_656 ?
O2 La1 O1 103.27(10) . 2_656 ?
N3 La1 N1 112.61(12) . 2_656 ?
O2 La1 N1 130.09(11) . 2_656 ?
O1 La1 N1 53.02(10) 2_656 2_656 ?
N3 La1 N2 115.09(12) . 2_656 ?
O2 La1 N2 108.87(10) . 2_656 ?
O1 La1 N2 120.01(10) 2_656 2_656 ?
N1 La1 N2 67.55(11) 2_656 2_656 ?
N3 La1 O2 109.36(11) . 2_656 ?
O2 La1 O2 66.98(10) . 2_656 ?
O1 La1 O2 154.92(10) 2_656 2_656 ?
N1 La1 O2 114.33(10) 2_656 2_656 ?
N2 La1 O2 49.51(9) 2_656 2_656 ?
N3 La1 C1 101.59(12) . 2_656 ?
O2 La1 C1 122.83(11) . 2_656 ?
O1 La1 C1 26.79(11) 2_656 2_656 ?
N1 La1 C1 26.88(11) 2_656 2_656 ?
N2 La1 C1 94.42(11) 2_656 2_656 ?
O2 La1 C1 139.82(10) 2_656 2_656 ?
N3 La1 C16 114.81(12) . 2_656 ?
O2 La1 C16 88.22(10) . 2_656 ?
O1 La1 C16 140.22(10) 2_656 2_656 ?
N1 La1 C16 90.41(11) 2_656 2_656 ?
N2 La1 C16 24.24(10) 2_656 2_656 ?
O2 La1 C16 25.27(9) 2_656 2_656 ?
C1 La1 C16 117.05(11) 2_656 2_656 ?
N3 La1 Si1 26.63(9) . . ?
O2 La1 Si1 94.28(8) . . ?
O1 La1 Si1 81.85(8) 2_656 . ?
N1 La1 Si1 119.49(9) 2_656 . ?
N2 La1 Si1 141.52(8) 2_656 . ?
O2 La1 Si1 120.81(7) 2_656 . ?
C1 La1 Si1 98.27(9) 2_656 . ?
C16 La1 Si1 135.87(8) 2_656 . ?
N3 Si1 C28 113.6(3) . . ?
N3 Si1 C26 114.0(3) . . ?
C28 Si1 C26 107.0(3) . . ?
N3 Si1 C27 109.2(2) . . ?
C28 Si1 C27 106.8(3) . . ?
C26 Si1 C27 105.7(3) . . ?
N3 Si1 La1 37.94(13) . . ?
C28 Si1 La1 131.7(2) . . ?
C26 Si1 La1 120.0(2) . . ?
C27 Si1 La1 71.67(17) . . ?
N3 Si2 C31 114.5(2) . . ?
N3 Si2 C30 109.0(2) . . ?
C31 Si2 C30 106.3(3) . . ?
N3 Si2 C29 111.9(3) . . ?
C31 Si2 C29 107.7(3) . . ?
C30 Si2 C29 107.1(3) . . ?
C1 O1 La1 93.9(2) . 2_656 ?
C16 O2 La1 147.1(3) . . ?
C16 O2 La1 93.7(2) . 2_656 ?
La1 O2 La1 111.70(10) . 2_656 ?
C1 N1 C11 123.3(4) . . ?
C1 N1 La1 92.9(3) . 2_656 ?
C11 N1 La1 140.6(3) . 2_656 ?
C16 N2 C15 121.5(3) . . ?
C16 N2 La1 100.5(3) . 2_656 ?
C15 N2 La1 137.9(3) . 2_656 ?
Si2 N3 Si1 123.4(2) . . ?
Si2 N3 La1 121.12(19) . . ?
Si1 N3 La1 115.43(19) . . ?
O1 C1 N1 117.3(4) . . ?
O1 C1 C2 118.2(4) . . ?
N1 C1 C2 124.4(4) . . ?
O1 C1 La1 59.3(2) . 2_656 ?
N1 C1 La1 60.2(2) . 2_656 ?
C2 C1 La1 163.2(3) . 2_656 ?
C3 C2 C7 120.5(4) . . ?
C3 C2 C1 120.6(4) . . ?
C7 C2 C1 118.9(4) . . ?
C4 C3 C2 118.3(4) . . ?
C4 C3 C9 121.4(4) . . ?
C2 C3 C9 120.3(4) . . ?
C5 C4 C3 122.7(5) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 C6 118.0(4) . . ?
C4 C5 C10 121.8(5) . . ?
C6 C5 C10 120.1(5) . . ?
C5 C6 C7 122.0(5) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C2 118.5(4) . . ?
C6 C7 C8 121.4(5) . . ?
C2 C7 C8 120.1(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 111.9(3) . . ?
N1 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N1 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 C14 109.9(4) . . ?
C13 C12 C11 110.5(4) . . ?
C14 C12 C11 107.3(4) . . ?
C13 C12 C15 109.7(4) . . ?
C14 C12 C15 107.7(4) . . ?
C11 C12 C15 111.6(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C12 113.6(3) . . ?
N2 C15 H15A 108.9 . . ?
C12 C15 H15A 108.9 . . ?
N2 C15 H15B 108.9 . . ?
C12 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N2 C16 O2 116.3(4) . . ?
N2 C16 C17 126.3(4) . . ?
O2 C16 C17 117.4(3) . . ?
N2 C16 La1 55.3(2) . 2_656 ?
O2 C16 La1 61.07(19) . 2_656 ?
C17 C16 La1 178.2(3) . 2_656 ?
C18 C17 C22 121.0(4) . . ?
C18 C17 C16 119.4(4) . . ?
C22 C17 C16 119.6(4) . . ?
C19 C18 C17 118.3(4) . . ?
C19 C18 C23 120.0(4) . . ?
C17 C18 C23 121.7(4) . . ?
C18 C19 C20 122.7(5) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C21 C20 C19 117.8(4) . . ?
C21 C20 C24 120.8(5) . . ?
C19 C20 C24 121.4(5) . . ?
C20 C21 C22 122.0(5) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C17 C22 C21 118.2(4) . . ?
C17 C22 C25 122.3(4) . . ?
C21 C22 C25 119.5(4) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 O3 C33 101.6(11) . . ?
C37 C33 O3 110.6(11) . . ?
C37 C33 H33A 109.5 . . ?
O3 C33 H33A 109.5 . . ?
C37 C33 H33B 109.5 . . ?
O3 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
O3 C34 C35 105.8(12) . . ?
O3 C34 H34A 110.6 . . ?
C35 C34 H34A 110.6 . . ?
O3 C34 H34B 110.6 . . ?
C35 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
C34 C35 C37 113.3(13) . . ?
C34 C35 H35A 108.9 . . ?
C37 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
C37 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C35 C37 C33 99.5(12) . . ?
C35 C37 H37A 111.9 . . ?
C33 C37 H37A 111.9 . . ?
C35 C37 H37B 111.9 . . ?
C33 C37 H37B 111.9 . . ?
H37A C37 H37B 109.6 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.632
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.097
####################################################################### 
# 
# 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/access/V1 
# 
# 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_g140711c
_database_code_depnum_ccdc_archive 'CCDC 1402612'
_audit_update_record             
;
2015-12-28 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H100 N6 Nd2 O4 Si4, 2(C6)'
_chemical_formula_sum            'C74 H100 N6 Nd2 O4 Si4'
_chemical_formula_weight         1538.44

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'
Nd Nd -0.1943 3.0179 '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           monoclinic
_symmetry_space_group_name_H-M   'P 1 c 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   13.8427(3)
_cell_length_b                   11.6716(2)
_cell_length_c                   24.6885(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.905(2)
_cell_angle_gamma                90.00
_cell_volume                     3871.95(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10202
_cell_measurement_theta_min      3.5500
_cell_measurement_theta_max      29.7510

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1588
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77900
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20595
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11148
_reflns_number_gt                9505
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'XS (Sheldrick, 2008)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al.,2009)'
_computing_publication_material  'Olex2 (Dolomanov et al.,2009)'

_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)+(0.0531P)²+7.9939P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         11148
_refine_ls_number_parameters     738
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.111
_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
Nd1 Nd 0.34701(2) 0.85516(7) 0.713950(14) 0.0260(3) Uani 1 1 d . . .
Nd2 Nd 0.65092(2) 0.85533(7) 0.786694(15) 0.0249(3) Uani 1 1 d . . .
Si1 Si 0.3044(6) 1.1136(6) 0.6457(3) 0.0509(19) Uani 1 1 d . . .
Si2 Si 0.2410(5) 1.1060(6) 0.7539(3) 0.0423(16) Uani 1 1 d . . .
Si3 Si 0.6950(5) 1.1133(6) 0.8547(3) 0.0443(16) Uani 1 1 d . . .
Si4 Si 0.7577(6) 1.1053(6) 0.7461(3) 0.0442(17) Uani 1 1 d . . .
O1 O 0.2385(11) 0.7946(12) 0.6257(6) 0.033(3) Uani 1 1 d . . .
O2 O 0.4920(13) 0.8362(13) 0.8057(7) 0.032(4) Uani 1 1 d . . .
O3 O 0.5056(12) 0.8324(14) 0.6948(7) 0.032(4) Uani 1 1 d . . .
O4 O 0.7582(12) 0.7938(13) 0.8737(6) 0.038(4) Uani 1 1 d . . .
N1 N 0.2106(13) 0.7216(15) 0.7018(8) 0.033(4) Uani 1 1 d . . .
N2 N 0.3434(15) 0.7608(15) 0.8050(8) 0.033(4) Uani 1 1 d . . .
N3 N 0.2909(15) 1.0428(15) 0.7058(8) 0.040(5) Uani 1 1 d . . .
N4 N 0.6536(14) 0.7611(14) 0.6954(8) 0.029(4) Uani 1 1 d . . .
N5 N 0.7895(13) 0.7198(15) 0.7961(7) 0.033(4) Uani 1 1 d . . .
N6 N 0.7052(13) 1.0415(14) 0.7965(8) 0.033(4) Uani 1 1 d . . .
C1 C 0.1754(15) 0.7409(16) 0.6510(9) 0.031(5) Uani 1 1 d . . .
C2 C 0.0770(15) 0.7123(17) 0.6161(8) 0.0352(17) Uani 1 1 d . . .
C3 C 0.0554(16) 0.606(2) 0.5912(9) 0.0352(17) Uani 1 1 d . . .
C4 C -0.0390(14) 0.5849(17) 0.5600(8) 0.0352(17) Uani 1 1 d . . .
H4 H -0.0535 0.5141 0.5427 0.042 Uiso 1 1 calc R . .
C5 C -0.1157(16) 0.6689(18) 0.5533(8) 0.0352(17) Uani 1 1 d . . .
C6 C -0.0898(16) 0.7710(18) 0.5799(9) 0.0352(17) Uani 1 1 d . . .
H6 H -0.1391 0.8265 0.5765 0.042 Uiso 1 1 calc R . .
C7 C -0.0002(14) 0.7969(17) 0.6101(8) 0.0352(17) Uani 1 1 d . . .
C8 C 0.0202(14) 0.9164(15) 0.6392(8) 0.0352(17) Uani 1 1 d . . .
H8A H -0.0269 0.9712 0.6193 0.053 Uiso 1 1 calc R . .
H8B H 0.0865 0.9409 0.6392 0.053 Uiso 1 1 calc R . .
H8C H 0.0136 0.9106 0.6769 0.053 Uiso 1 1 calc R . .
C9 C 0.1321(18) 0.519(2) 0.5969(10) 0.058(7) Uani 1 1 d . . .
H9A H 0.1055 0.4529 0.5751 0.087 Uiso 1 1 calc R . .
H9B H 0.1544 0.4972 0.6354 0.087 Uiso 1 1 calc R . .
H9C H 0.1871 0.5488 0.5839 0.087 Uiso 1 1 calc R . .
C10 C -0.2217(15) 0.638(2) 0.5196(11) 0.080(10) Uani 1 1 d . . .
H10A H -0.2698 0.6811 0.5332 0.120 Uiso 1 1 calc R . .
H10B H -0.2332 0.5573 0.5237 0.120 Uiso 1 1 calc R . .
H10C H -0.2280 0.6549 0.4809 0.120 Uiso 1 1 calc R . .
C11 C 0.1459(16) 0.6609(16) 0.7351(8) 0.031(5) Uani 1 1 d . . .
H11A H 0.1067 0.6014 0.7126 0.037 Uiso 1 1 calc R . .
H11B H 0.1008 0.7152 0.7459 0.037 Uiso 1 1 calc R . .
C12 C 0.2159(15) 0.6073(19) 0.7881(8) 0.030(4) Uani 1 1 d . . .
C13 C 0.2716(16) 0.6925(18) 0.8279(8) 0.034(5) Uani 1 1 d . . .
H13A H 0.3075 0.6530 0.8613 0.041 Uiso 1 1 calc R . .
H13B H 0.2246 0.7442 0.8387 0.041 Uiso 1 1 calc R . .
C14 C 0.2835(18) 0.5212(17) 0.7719(9) 0.048(6) Uani 1 1 d . . .
H14A H 0.3289 0.5593 0.7540 0.072 Uiso 1 1 calc R . .
H14B H 0.2448 0.4666 0.7467 0.072 Uiso 1 1 calc R . .
H14C H 0.3204 0.4824 0.8047 0.072 Uiso 1 1 calc R . .
C15 C 0.1441(18) 0.541(2) 0.8180(9) 0.050(6) Uani 1 1 d . . .
H15A H 0.1827 0.5029 0.8506 0.075 Uiso 1 1 calc R . .
H15B H 0.1068 0.4850 0.7929 0.075 Uiso 1 1 calc R . .
H15C H 0.0992 0.5940 0.8288 0.075 Uiso 1 1 calc R . .
C16 C 0.4340(17) 0.7773(16) 0.8320(8) 0.030(5) Uani 1 1 d . . .
C17 C 0.4823(15) 0.7382(17) 0.8912(9) 0.028(5) Uani 1 1 d . . .
C18 C 0.4589(17) 0.7952(18) 0.9356(9) 0.035(5) Uani 1 1 d . . .
C19 C 0.5020(18) 0.751(2) 0.9894(10) 0.050(6) Uani 1 1 d . . .
H19 H 0.4882 0.7881 1.0200 0.060 Uiso 1 1 calc R . .
C20 C 0.562(2) 0.6566(17) 0.9994(12) 0.041(6) Uani 1 1 d . . .
C21 C 0.5826(19) 0.607(2) 0.9527(10) 0.048(6) Uani 1 1 d . . .
H21 H 0.6244 0.5434 0.9581 0.058 Uiso 1 1 calc R . .
C22 C 0.546(2) 0.6437(16) 0.8992(12) 0.034(6) Uani 1 1 d . . .
C23 C 0.3946(18) 0.898(2) 0.9309(9) 0.046(6) Uani 1 1 d . . .
H23A H 0.4055 0.9465 0.9015 0.069 Uiso 1 1 calc R . .
H23B H 0.4105 0.9395 0.9656 0.069 Uiso 1 1 calc R . .
H23C H 0.3260 0.8750 0.9227 0.069 Uiso 1 1 calc R . .
C24 C 0.606(2) 0.614(3) 1.0560(11) 0.074(8) Uani 1 1 d . . .
H24A H 0.6718 0.6461 1.0691 0.111 Uiso 1 1 calc R . .
H24B H 0.6108 0.5323 1.0554 0.111 Uiso 1 1 calc R . .
H24C H 0.5655 0.6369 1.0806 0.111 Uiso 1 1 calc R . .
C25 C 0.5722(18) 0.5806(18) 0.8504(9) 0.043(5) Uani 1 1 d . . .
H25A H 0.6317 0.6128 0.8432 0.064 Uiso 1 1 calc R . .
H25B H 0.5186 0.5885 0.8178 0.064 Uiso 1 1 calc R . .
H25C H 0.5828 0.5009 0.8596 0.064 Uiso 1 1 calc R . .
C26 C 0.330(2) 1.189(2) 0.8084(13) 0.069(7) Uani 1 1 d . . .
H26A H 0.3783 1.1378 0.8303 0.103 Uiso 1 1 calc R . .
H26B H 0.2947 1.2273 0.8320 0.103 Uiso 1 1 calc R . .
H26C H 0.3637 1.2448 0.7908 0.103 Uiso 1 1 calc R . .
C27 C 0.1884(17) 0.9905(19) 0.7936(10) 0.053(6) Uani 1 1 d . . .
H27A H 0.1394 0.9464 0.7678 0.079 Uiso 1 1 calc R . .
H27B H 0.1581 1.0260 0.8205 0.079 Uiso 1 1 calc R . .
H27C H 0.2412 0.9410 0.8125 0.079 Uiso 1 1 calc R . .
C28 C 0.138(2) 1.207(2) 0.7264(14) 0.073(9) Uani 1 1 d . . .
H28A H 0.1628 1.2701 0.7085 0.109 Uiso 1 1 calc R . .
H28B H 0.1124 1.2353 0.7566 0.109 Uiso 1 1 calc R . .
H28C H 0.0866 1.1685 0.6998 0.109 Uiso 1 1 calc R . .
C29 C 0.189(2) 1.140(3) 0.5965(14) 0.111(12) Uani 1 1 d . . .
H29A H 0.1538 1.0690 0.5872 0.167 Uiso 1 1 calc R . .
H29B H 0.2014 1.1737 0.5634 0.167 Uiso 1 1 calc R . .
H29C H 0.1493 1.1914 0.6126 0.167 Uiso 1 1 calc R . .
C30 C 0.361(2) 1.258(2) 0.6588(11) 0.111(10) Uani 1 1 d . . .
H30A H 0.3165 1.3080 0.6717 0.167 Uiso 1 1 calc R . .
H30B H 0.3733 1.2876 0.6248 0.167 Uiso 1 1 calc R . .
H30C H 0.4228 1.2526 0.6865 0.167 Uiso 1 1 calc R . .
C31 C 0.381(2) 1.029(3) 0.6096(12) 0.111(11) Uani 1 1 d . . .
H31A H 0.4470 1.0226 0.6327 0.167 Uiso 1 1 calc R . .
H31B H 0.3830 1.0661 0.5752 0.167 Uiso 1 1 calc R . .
H31C H 0.3525 0.9540 0.6018 0.167 Uiso 1 1 calc R . .
C32 C 0.5617(14) 0.7775(15) 0.6677(8) 0.026(5) Uani 1 1 d . . .
C33 C 0.5197(16) 0.7364(17) 0.6104(9) 0.030(5) Uani 1 1 d . . .
C34 C 0.458(2) 0.6408(17) 0.6021(13) 0.036(7) Uani 1 1 d . . .
C35 C 0.4169(17) 0.601(2) 0.5476(9) 0.045(6) Uani 1 1 d . . .
H35 H 0.3764 0.5366 0.5418 0.054 Uiso 1 1 calc R . .
C36 C 0.437(2) 0.658(2) 0.5029(13) 0.059(8) Uani 1 1 d . . .
C37 C 0.4991(16) 0.7542(19) 0.5108(9) 0.043(6) Uani 1 1 d . . .
H37 H 0.5123 0.7919 0.4802 0.052 Uiso 1 1 calc R . .
C38 C 0.5401(18) 0.7927(18) 0.5634(9) 0.037(5) Uani 1 1 d . . .
C39 C 0.6084(17) 0.898(2) 0.5736(9) 0.047(6) Uani 1 1 d . . .
H39A H 0.6765 0.8741 0.5856 0.070 Uiso 1 1 calc R . .
H39B H 0.5919 0.9454 0.6020 0.070 Uiso 1 1 calc R . .
H39C H 0.5996 0.9416 0.5397 0.070 Uiso 1 1 calc R . .
C40 C 0.4352(19) 0.580(2) 0.6507(10) 0.049(6) Uani 1 1 d . . .
H40A H 0.4894 0.5902 0.6829 0.074 Uiso 1 1 calc R . .
H40B H 0.4266 0.4995 0.6424 0.074 Uiso 1 1 calc R . .
H40C H 0.3753 0.6101 0.6582 0.074 Uiso 1 1 calc R . .
C41 C 0.396(2) 0.612(3) 0.4412(11) 0.069(8) Uani 1 1 d . . .
H41A H 0.3959 0.5299 0.4415 0.104 Uiso 1 1 calc R . .
H41B H 0.4372 0.6393 0.4179 0.104 Uiso 1 1 calc R . .
H41C H 0.3290 0.6394 0.4270 0.104 Uiso 1 1 calc R . .
C42 C 0.7215(16) 0.6970(18) 0.6712(8) 0.035(5) Uani 1 1 d . . .
H42A H 0.7673 0.7498 0.6600 0.042 Uiso 1 1 calc R . .
H42B H 0.6843 0.6584 0.6380 0.042 Uiso 1 1 calc R . .
C43 C 0.7839(18) 0.6042(19) 0.7130(9) 0.036(5) Uani 1 1 d . . .
C44 C 0.8435(18) 0.6644(19) 0.7636(10) 0.041(5) Uani 1 1 d . . .
H44A H 0.8866 0.6087 0.7867 0.050 Uiso 1 1 calc R . .
H44B H 0.8859 0.7204 0.7516 0.050 Uiso 1 1 calc R . .
C45 C 0.7098(19) 0.5179(16) 0.7291(10) 0.048(6) Uani 1 1 d . . .
H45A H 0.6706 0.4823 0.6960 0.073 Uiso 1 1 calc R . .
H45B H 0.6667 0.5580 0.7479 0.073 Uiso 1 1 calc R . .
H45C H 0.7462 0.4603 0.7534 0.073 Uiso 1 1 calc R . .
C46 C 0.8520(16) 0.5458(18) 0.6831(9) 0.042(5) Uani 1 1 d . . .
H46A H 0.8942 0.6016 0.6718 0.063 Uiso 1 1 calc R . .
H46B H 0.8134 0.5072 0.6508 0.063 Uiso 1 1 calc R . .
H46C H 0.8922 0.4910 0.7076 0.063 Uiso 1 1 calc R . .
C47 C 0.8171(14) 0.7435(17) 0.8516(7) 0.030(5) Uani 1 1 d . . .
C48 C 0.9249(14) 0.7146(14) 0.8844(7) 0.028(2) Uani 1 1 d . . .
C49 C 0.9964(15) 0.7948(18) 0.8895(8) 0.041(3) Uani 1 1 d . . .
C50 C 1.0957(15) 0.770(2) 0.9232(9) 0.040(3) Uani 1 1 d . . .
H50 H 1.1452 0.8261 0.9287 0.048 Uiso 1 1 calc R . .
C51 C 1.1154(18) 0.662(2) 0.9472(9) 0.043(3) Uani 1 1 d . . .
C52 C 1.0422(16) 0.5852(19) 0.9412(9) 0.045(3) Uani 1 1 d . . .
H52 H 1.0563 0.5141 0.9583 0.054 Uiso 1 1 calc R . .
C53 C 0.9437(18) 0.607(2) 0.9099(9) 0.039(3) Uani 1 1 d . . .
C54 C 0.8605(19) 0.5147(18) 0.9020(11) 0.057(7) Uani 1 1 d . . .
H54A H 0.8027 0.5468 0.9112 0.085 Uiso 1 1 calc R . .
H54B H 0.8838 0.4507 0.9260 0.085 Uiso 1 1 calc R . .
H54C H 0.8437 0.4894 0.8638 0.085 Uiso 1 1 calc R . .
C55 C 0.9738(14) 0.8994(18) 0.8607(8) 0.061(5) Uani 1 1 d . . .
H55A H 0.9895 0.8937 0.8249 0.091 Uiso 1 1 calc R . .
H55B H 1.0124 0.9598 0.8819 0.091 Uiso 1 1 calc R . .
H55C H 0.9043 0.9159 0.8555 0.091 Uiso 1 1 calc R . .
C56 C 1.2190(17) 0.6399(16) 0.9796(9) 0.053(7) Uani 1 1 d . . .
H56A H 1.2241 0.6550 1.0184 0.080 Uiso 1 1 calc R . .
H56B H 1.2641 0.6890 0.9663 0.080 Uiso 1 1 calc R . .
H56C H 1.2358 0.5613 0.9749 0.080 Uiso 1 1 calc R . .
C57 C 0.6263(18) 1.2543(12) 0.8371(11) 0.079(7) Uani 1 1 d . . .
H57A H 0.6675 1.3073 0.8231 0.119 Uiso 1 1 calc R . .
H57B H 0.6110 1.2853 0.8701 0.119 Uiso 1 1 calc R . .
H57C H 0.5657 1.2415 0.8092 0.119 Uiso 1 1 calc R . .
C58 C 0.8183(16) 1.1371(18) 0.9090(11) 0.061(6) Uani 1 1 d . . .
H58A H 0.8532 1.0656 0.9167 0.091 Uiso 1 1 calc R . .
H58B H 0.8049 1.1667 0.9427 0.091 Uiso 1 1 calc R . .
H58C H 0.8585 1.1908 0.8947 0.091 Uiso 1 1 calc R . .
C59 C 0.6165(18) 1.0252(17) 0.8928(8) 0.061(6) Uani 1 1 d . . .
H59A H 0.5497 1.0197 0.8702 0.091 Uiso 1 1 calc R . .
H59B H 0.6157 1.0617 0.9276 0.091 Uiso 1 1 calc R . .
H59C H 0.6444 0.9499 0.9000 0.091 Uiso 1 1 calc R . .
C60 C 0.812(2) 0.996(2) 0.7102(12) 0.072(8) Uani 1 1 d . . .
H60A H 0.8597 0.9524 0.7369 0.108 Uiso 1 1 calc R . .
H60B H 0.8451 1.0324 0.6846 0.108 Uiso 1 1 calc R . .
H60C H 0.7608 0.9466 0.6900 0.108 Uiso 1 1 calc R . .
C61 C 0.659(2) 1.182(3) 0.6940(13) 0.070(7) Uani 1 1 d . . .
H61A H 0.6120 1.1275 0.6735 0.106 Uiso 1 1 calc R . .
H61B H 0.6884 1.2239 0.6687 0.106 Uiso 1 1 calc R . .
H61C H 0.6247 1.2345 0.7130 0.106 Uiso 1 1 calc R . .
C62 C 0.8640(18) 1.206(2) 0.7761(12) 0.061(7) Uani 1 1 d . . .
H62A H 0.8402 1.2682 0.7948 0.092 Uiso 1 1 calc R . .
H62B H 0.8908 1.2358 0.7465 0.092 Uiso 1 1 calc R . .
H62C H 0.9151 1.1654 0.8022 0.092 Uiso 1 1 calc R . .
C1A C 0.8961(15) 0.2597(18) 0.5878(8) 0.147(3) Uiso 1 1 d D . .
C2A C 0.9052(17) 0.2520(18) 0.5349(10) 0.147(3) Uiso 1 1 d D . .
C3A C 0.8759(16) 0.2089(16) 0.4936(8) 0.147(3) Uiso 1 1 d D . .
C4A C 0.8721(16) 0.0773(15) 0.4964(9) 0.147(3) Uiso 1 1 d D . .
C5A C 0.8195(16) 0.0567(16) 0.5363(10) 0.147(3) Uiso 1 1 d D . .
C6A C 0.7675(14) 0.1471(17) 0.5492(10) 0.147(3) Uiso 1 1 d D . .
C1B C 0.1492(12) 0.2058(14) 0.8948(6) 0.108(5) Uiso 1 1 d D . .
C2B C 0.1957(11) 0.1383(12) 0.9210(7) 0.092(4) Uiso 1 1 d D . .
C3B C 0.2096(13) 0.1165(18) 0.9733(8) 0.127(6) Uiso 1 1 d D . .
C4B C 0.1165(9) 0.1238(11) 0.9892(5) 0.068(3) Uiso 1 1 d D . .
C5B C 0.0867(17) 0.207(2) 0.9705(9) 0.146(8) Uiso 1 1 d D . .
C6B C 0.171(2) 0.2922(19) 0.9744(10) 0.237(14) Uiso 1 1 d D . .


_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 N3 2.316(18) . ?
Nd1 O3 2.369(16) . ?
Nd1 N1 2.411(17) . ?
Nd1 O1 2.434(15) . ?
Nd1 N2 2.515(18) . ?
Nd1 O2 2.650(17) . ?
Nd1 C1 2.84(2) . ?
Nd1 C16 3.014(19) . ?
Nd1 Si1 3.437(6) . ?
Nd2 N6 2.293(16) . ?
Nd2 O2 2.367(17) . ?
Nd2 O4 2.409(15) . ?
Nd2 N5 2.454(17) . ?
Nd2 N4 2.516(18) . ?
Nd2 O3 2.660(16) . ?
Nd2 C47 2.791(19) . ?
Nd2 C32 3.04(2) . ?
Nd2 Si3 3.430(7) . ?
Si1 N3 1.75(2) . ?
Si1 C29 1.79(3) . ?
Si1 C31 1.83(3) . ?
Si1 C30 1.85(3) . ?
Si2 N3 1.68(2) . ?
Si2 C28 1.85(3) . ?
Si2 C26 1.86(3) . ?
Si2 C27 1.91(2) . ?
Si3 N6 1.697(19) . ?
Si3 C57 1.898(17) . ?
Si3 C59 1.90(2) . ?
Si3 C58 1.92(2) . ?
Si4 N6 1.751(19) . ?
Si4 C60 1.82(3) . ?
Si4 C61 1.87(3) . ?
Si4 C62 1.89(2) . ?
O1 C1 1.34(2) . ?
O2 C16 1.34(2) . ?
O3 C32 1.31(2) . ?
O4 C47 1.24(2) . ?
N1 C1 1.25(3) . ?
N1 C11 1.53(2) . ?
N2 C16 1.28(3) . ?
N2 C13 1.49(3) . ?
N4 C32 1.30(3) . ?
N4 C42 1.44(3) . ?
N5 C47 1.36(3) . ?
N5 C44 1.38(3) . ?
C1 C2 1.46(3) . ?
C2 C3 1.39(3) . ?
C2 C7 1.44(3) . ?
C3 C4 1.37(3) . ?
C3 C9 1.45(3) . ?
C4 C5 1.42(3) . ?
C5 C6 1.37(3) . ?
C5 C10 1.55(3) . ?
C6 C7 1.32(3) . ?
C7 C8 1.56(3) . ?
C11 C12 1.56(2) . ?
C12 C13 1.48(3) . ?
C12 C14 1.49(3) . ?
C12 C15 1.58(3) . ?
C16 C17 1.52(3) . ?
C17 C18 1.38(3) . ?
C17 C22 1.40(3) . ?
C18 C19 1.42(3) . ?
C18 C23 1.48(3) . ?
C19 C20 1.36(3) . ?
C20 C21 1.38(4) . ?
C20 C24 1.47(4) . ?
C21 C22 1.37(3) . ?
C22 C25 1.53(3) . ?
C32 C33 1.47(3) . ?
C33 C34 1.39(3) . ?
C33 C38 1.42(3) . ?
C34 C35 1.41(4) . ?
C34 C40 1.49(3) . ?
C35 C36 1.37(4) . ?
C36 C37 1.39(3) . ?
C36 C41 1.59(4) . ?
C37 C38 1.36(3) . ?
C38 C39 1.54(3) . ?
C42 C43 1.60(3) . ?
C43 C46 1.49(3) . ?
C43 C44 1.50(3) . ?
C43 C45 1.56(3) . ?
C47 C48 1.55(2) . ?
C48 C49 1.35(3) . ?
C48 C53 1.40(3) . ?
C49 C55 1.41(3) . ?
C49 C50 1.45(3) . ?
C50 C51 1.39(3) . ?
C51 C52 1.34(3) . ?
C51 C56 1.49(3) . ?
C52 C53 1.42(3) . ?
C53 C54 1.56(3) . ?
C1A C2A 1.345(17) . ?
C2A C3A 1.12(2) . ?
C3A C4A 1.540(17) . ?
C4A C5A 1.38(2) . ?
C5A C6A 1.357(17) . ?
C1B C2B 1.119(14) . ?
C2B C3B 1.28(2) . ?
C3B C4B 1.436(16) . ?
C3B C5B 1.99(3) . ?
C4B C5B 1.11(3) . ?
C5B C6B 1.520(19) . ?

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
N3 Nd1 O3 113.3(6) . . ?
N3 Nd1 N1 111.4(7) . . ?
O3 Nd1 N1 129.7(6) . . ?
N3 Nd1 O1 94.3(6) . . ?
O3 Nd1 O1 101.0(6) . . ?
N1 Nd1 O1 53.5(6) . . ?
N3 Nd1 N2 114.4(7) . . ?
O3 Nd1 N2 110.4(6) . . ?
N1 Nd1 N2 69.2(6) . . ?
O1 Nd1 N2 122.2(5) . . ?
N3 Nd1 O2 108.8(6) . . ?
O3 Nd1 O2 67.3(4) . . ?
N1 Nd1 O2 117.5(5) . . ?
O1 Nd1 O2 156.6(5) . . ?
N2 Nd1 O2 51.2(6) . . ?
N3 Nd1 C1 100.2(6) . . ?
O3 Nd1 C1 122.1(6) . . ?
N1 Nd1 C1 26.0(6) . . ?
O1 Nd1 C1 28.2(5) . . ?
N2 Nd1 C1 95.2(6) . . ?
O2 Nd1 C1 142.3(6) . . ?
N3 Nd1 C16 114.6(6) . . ?
O3 Nd1 C16 89.2(6) . . ?
N1 Nd1 C16 92.5(6) . . ?
O1 Nd1 C16 142.6(5) . . ?
N2 Nd1 C16 24.8(6) . . ?
O2 Nd1 C16 26.3(5) . . ?
C1 Nd1 C16 118.4(6) . . ?
N3 Nd1 Si1 27.5(5) . . ?
O3 Nd1 Si1 93.4(4) . . ?
N1 Nd1 Si1 118.0(4) . . ?
O1 Nd1 Si1 79.6(3) . . ?
N2 Nd1 Si1 141.7(4) . . ?
O2 Nd1 Si1 119.9(4) . . ?
C1 Nd1 Si1 97.0(4) . . ?
C16 Nd1 Si1 136.1(4) . . ?
N6 Nd2 O2 111.4(6) . . ?
N6 Nd2 O4 94.1(6) . . ?
O2 Nd2 O4 101.4(6) . . ?
N6 Nd2 N5 111.9(6) . . ?
O2 Nd2 N5 131.5(6) . . ?
O4 Nd2 N5 54.8(5) . . ?
N6 Nd2 N4 115.7(6) . . ?
O2 Nd2 N4 110.5(6) . . ?
O4 Nd2 N4 122.0(5) . . ?
N5 Nd2 N4 67.9(6) . . ?
N6 Nd2 O3 110.3(6) . . ?
O2 Nd2 O3 67.1(4) . . ?
O4 Nd2 O3 155.3(5) . . ?
N5 Nd2 O3 115.4(5) . . ?
N4 Nd2 O3 50.4(5) . . ?
N6 Nd2 C47 100.3(6) . . ?
O2 Nd2 C47 121.3(6) . . ?
O4 Nd2 C47 26.2(5) . . ?
N5 Nd2 C47 29.1(6) . . ?
N4 Nd2 C47 97.0(6) . . ?
O3 Nd2 C47 142.4(5) . . ?
N6 Nd2 C32 115.6(6) . . ?
O2 Nd2 C32 89.0(6) . . ?
O4 Nd2 C32 142.5(5) . . ?
N5 Nd2 C32 91.5(5) . . ?
N4 Nd2 C32 25.0(5) . . ?
O3 Nd2 C32 25.4(5) . . ?
C47 Nd2 C32 120.1(5) . . ?
N6 Nd2 Si3 26.0(5) . . ?
O2 Nd2 Si3 92.9(4) . . ?
O4 Nd2 Si3 80.0(4) . . ?
N5 Nd2 Si3 118.5(4) . . ?
N4 Nd2 Si3 141.5(4) . . ?
O3 Nd2 Si3 121.0(4) . . ?
C47 Nd2 Si3 96.0(4) . . ?
C32 Nd2 Si3 135.9(3) . . ?
N3 Si1 C29 113.4(13) . . ?
N3 Si1 C31 110.6(11) . . ?
C29 Si1 C31 106.9(16) . . ?
N3 Si1 C30 114.1(11) . . ?
C29 Si1 C30 103.6(13) . . ?
C31 Si1 C30 107.8(14) . . ?
N3 Si1 Nd1 37.7(6) . . ?
C29 Si1 Nd1 120.3(10) . . ?
C31 Si1 Nd1 73.4(9) . . ?
C30 Si1 Nd1 134.1(9) . . ?
N3 Si2 C28 115.6(13) . . ?
N3 Si2 C26 115.1(13) . . ?
C28 Si2 C26 104.5(14) . . ?
N3 Si2 C27 108.9(10) . . ?
C28 Si2 C27 106.5(13) . . ?
C26 Si2 C27 105.3(13) . . ?
N6 Si3 C57 111.9(10) . . ?
N6 Si3 C59 109.0(9) . . ?
C57 Si3 C59 105.5(10) . . ?
N6 Si3 C58 114.9(10) . . ?
C57 Si3 C58 110.3(10) . . ?
C59 Si3 C58 104.5(12) . . ?
N6 Si3 Nd2 36.3(6) . . ?
C57 Si3 Nd2 128.9(8) . . ?
C59 Si3 Nd2 73.3(7) . . ?
C58 Si3 Nd2 119.5(6) . . ?
N6 Si4 C60 110.0(10) . . ?
N6 Si4 C61 109.4(12) . . ?
C60 Si4 C61 108.8(15) . . ?
N6 Si4 C62 113.8(11) . . ?
C60 Si4 C62 104.5(13) . . ?
C61 Si4 C62 110.1(14) . . ?
C1 O1 Nd1 92.9(12) . . ?
C16 O2 Nd2 147.0(14) . . ?
C16 O2 Nd1 92.2(12) . . ?
Nd2 O2 Nd1 111.8(6) . . ?
C32 O3 Nd1 148.2(13) . . ?
C32 O3 Nd2 93.7(12) . . ?
Nd1 O3 Nd2 111.4(6) . . ?
C47 O4 Nd2 94.4(11) . . ?
C1 N1 C11 119.0(18) . . ?
C1 N1 Nd1 96.5(13) . . ?
C11 N1 Nd1 140.9(13) . . ?
C16 N2 C13 122.8(18) . . ?
C16 N2 Nd1 99.9(13) . . ?
C13 N2 Nd1 137.1(14) . . ?
Si2 N3 Si1 122.5(11) . . ?
Si2 N3 Nd1 122.7(10) . . ?
Si1 N3 Nd1 114.8(10) . . ?
C32 N4 C42 120.7(18) . . ?
C32 N4 Nd2 100.6(13) . . ?
C42 N4 Nd2 138.6(14) . . ?
C47 N5 C44 128.4(19) . . ?
C47 N5 Nd2 89.3(12) . . ?
C44 N5 Nd2 140.0(14) . . ?
Si3 N6 Si4 121.6(10) . . ?
Si3 N6 Nd2 117.8(9) . . ?
Si4 N6 Nd2 120.6(10) . . ?
N1 C1 O1 114.1(19) . . ?
N1 C1 C2 129.2(19) . . ?
O1 C1 C2 116.7(18) . . ?
N1 C1 Nd1 57.5(11) . . ?
O1 C1 Nd1 58.9(10) . . ?
C2 C1 Nd1 165.1(14) . . ?
C3 C2 C7 120(2) . . ?
C3 C2 C1 122.4(19) . . ?
C7 C2 C1 117.9(18) . . ?
C4 C3 C2 119(2) . . ?
C4 C3 C9 121(2) . . ?
C2 C3 C9 121(2) . . ?
C3 C4 C5 122(2) . . ?
C6 C5 C4 116(2) . . ?
C6 C5 C10 125(2) . . ?
C4 C5 C10 119(2) . . ?
C7 C6 C5 125(2) . . ?
C6 C7 C2 118(2) . . ?
C6 C7 C8 120.4(18) . . ?
C2 C7 C8 121.2(17) . . ?
N1 C11 C12 108.1(16) . . ?
C13 C12 C14 111.8(18) . . ?
C13 C12 C11 114.1(18) . . ?
C14 C12 C11 110.4(18) . . ?
C13 C12 C15 107.8(18) . . ?
C14 C12 C15 107.5(18) . . ?
C11 C12 C15 104.8(17) . . ?
C12 C13 N2 113.4(17) . . ?
N2 C16 O2 116.7(18) . . ?
N2 C16 C17 126.9(18) . . ?
O2 C16 C17 116.3(19) . . ?
N2 C16 Nd1 55.3(11) . . ?
O2 C16 Nd1 61.5(10) . . ?
C17 C16 Nd1 177.6(15) . . ?
C18 C17 C22 122(2) . . ?
C18 C17 C16 118.9(19) . . ?
C22 C17 C16 119(2) . . ?
C17 C18 C19 116(2) . . ?
C17 C18 C23 125.4(19) . . ?
C19 C18 C23 119(2) . . ?
C20 C19 C18 124(2) . . ?
C19 C20 C21 115(2) . . ?
C19 C20 C24 123(3) . . ?
C21 C20 C24 122(2) . . ?
C22 C21 C20 125(2) . . ?
C21 C22 C17 117(2) . . ?
C21 C22 C25 121(2) . . ?
C17 C22 C25 122(2) . . ?
N4 C32 O3 115.3(18) . . ?
N4 C32 C33 124.4(18) . . ?
O3 C32 C33 120.2(18) . . ?
N4 C32 Nd2 54.5(11) . . ?
O3 C32 Nd2 60.8(10) . . ?
C33 C32 Nd2 178.3(13) . . ?
C34 C33 C38 119(2) . . ?
C34 C33 C32 119(2) . . ?
C38 C33 C32 121.5(19) . . ?
C33 C34 C35 120(3) . . ?
C33 C34 C40 120(2) . . ?
C35 C34 C40 120(2) . . ?
C36 C35 C34 120(2) . . ?
C35 C36 C37 121(3) . . ?
C35 C36 C41 121(3) . . ?
C37 C36 C41 118(3) . . ?
C38 C37 C36 120(2) . . ?
C37 C38 C33 120(2) . . ?
C37 C38 C39 121.4(19) . . ?
C33 C38 C39 118.1(19) . . ?
N4 C42 C43 113.0(17) . . ?
C46 C43 C44 110(2) . . ?
C46 C43 C45 111.4(18) . . ?
C44 C43 C45 110.8(19) . . ?
C46 C43 C42 107.4(19) . . ?
C44 C43 C42 108.9(18) . . ?
C45 C43 C42 108.5(18) . . ?
N5 C44 C43 116(2) . . ?
O4 C47 N5 119.2(18) . . ?
O4 C47 C48 121.7(16) . . ?
N5 C47 C48 118.9(18) . . ?
O4 C47 Nd2 59.4(10) . . ?
N5 C47 Nd2 61.6(10) . . ?
C48 C47 Nd2 163.0(13) . . ?
C49 C48 C53 121.9(18) . . ?
C49 C48 C47 119.4(15) . . ?
C53 C48 C47 118.7(18) . . ?
C48 C49 C55 119.1(18) . . ?
C48 C49 C50 119.4(18) . . ?
C55 C49 C50 122(2) . . ?
C51 C50 C49 119(2) . . ?
C52 C51 C50 120(2) . . ?
C52 C51 C56 123(2) . . ?
C50 C51 C56 117(2) . . ?
C51 C52 C53 123(2) . . ?
C48 C53 C52 117(2) . . ?
C48 C53 C54 121(2) . . ?
C52 C53 C54 122(2) . . ?
C3A C2A C1A 144.6(17) . . ?
C2A C3A C4A 114.5(18) . . ?
C5A C4A C3A 103.6(12) . . ?
C6A C5A C4A 115.6(15) . . ?
C1B C2B C3B 130.3(16) . . ?
C2B C3B C4B 109.6(14) . . ?
C2B C3B C5B 86.6(11) . . ?
C4B C3B C5B 33.2(8) . . ?
C5B C4B C3B 101.9(14) . . ?
C4B C5B C6B 110(2) . . ?
C4B C5B C3B 44.9(11) . . ?
C6B C5B C3B 72.9(15) . . ?

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
O3 Nd1 Si1 N3 -138.3(11) . . . . ?
N1 Nd1 Si1 N3 82.7(12) . . . . ?
O1 Nd1 Si1 N3 121.1(11) . . . . ?
N2 Nd1 Si1 N3 -8.7(13) . . . . ?
O2 Nd1 Si1 N3 -72.7(12) . . . . ?
C1 Nd1 Si1 N3 98.8(12) . . . . ?
C16 Nd1 Si1 N3 -46.0(13) . . . . ?
N3 Nd1 Si1 C29 -89.9(18) . . . . ?
O3 Nd1 Si1 C29 131.9(15) . . . . ?
N1 Nd1 Si1 C29 -7.2(15) . . . . ?
O1 Nd1 Si1 C29 31.3(15) . . . . ?
N2 Nd1 Si1 C29 -98.6(16) . . . . ?
O2 Nd1 Si1 C29 -162.5(15) . . . . ?
C1 Nd1 Si1 C29 8.9(15) . . . . ?
C16 Nd1 Si1 C29 -135.9(16) . . . . ?
N3 Nd1 Si1 C31 170.0(16) . . . . ?
O3 Nd1 Si1 C31 31.7(13) . . . . ?
N1 Nd1 Si1 C31 -107.4(13) . . . . ?
O1 Nd1 Si1 C31 -68.9(12) . . . . ?
N2 Nd1 Si1 C31 161.2(14) . . . . ?
O2 Nd1 Si1 C31 97.3(13) . . . . ?
C1 Nd1 Si1 C31 -91.2(12) . . . . ?
C16 Nd1 Si1 C31 124.0(13) . . . . ?
N3 Nd1 Si1 C30 71.1(16) . . . . ?
O3 Nd1 Si1 C30 -67.2(14) . . . . ?
N1 Nd1 Si1 C30 153.8(14) . . . . ?
O1 Nd1 Si1 C30 -167.7(14) . . . . ?
N2 Nd1 Si1 C30 62.4(15) . . . . ?
O2 Nd1 Si1 C30 -1.5(14) . . . . ?
C1 Nd1 Si1 C30 169.9(14) . . . . ?
C16 Nd1 Si1 C30 25.1(15) . . . . ?
O2 Nd2 Si3 N6 -136.9(11) . . . . ?
O4 Nd2 Si3 N6 122.0(11) . . . . ?
N5 Nd2 Si3 N6 81.6(11) . . . . ?
N4 Nd2 Si3 N6 -8.0(12) . . . . ?
O3 Nd2 Si3 N6 -72.0(11) . . . . ?
C47 Nd2 Si3 N6 101.2(11) . . . . ?
C32 Nd2 Si3 N6 -45.4(12) . . . . ?
N6 Nd2 Si3 C57 73.1(13) . . . . ?
O2 Nd2 Si3 C57 -63.8(10) . . . . ?
O4 Nd2 Si3 C57 -164.9(10) . . . . ?
N5 Nd2 Si3 C57 154.7(10) . . . . ?
N4 Nd2 Si3 C57 65.1(12) . . . . ?
O3 Nd2 Si3 C57 1.1(10) . . . . ?
C47 Nd2 Si3 C57 174.3(10) . . . . ?
C32 Nd2 Si3 C57 27.7(11) . . . . ?
N6 Nd2 Si3 C59 169.8(13) . . . . ?
O2 Nd2 Si3 C59 32.9(9) . . . . ?
O4 Nd2 Si3 C59 -68.2(9) . . . . ?
N5 Nd2 Si3 C59 -108.6(9) . . . . ?
N4 Nd2 Si3 C59 161.7(10) . . . . ?
O3 Nd2 Si3 C59 97.8(9) . . . . ?
C47 Nd2 Si3 C59 -89.0(9) . . . . ?
C32 Nd2 Si3 C59 124.4(9) . . . . ?
N6 Nd2 Si3 C58 -92.7(15) . . . . ?
O2 Nd2 Si3 C58 130.4(12) . . . . ?
O4 Nd2 Si3 C58 29.3(12) . . . . ?
N5 Nd2 Si3 C58 -11.1(12) . . . . ?
N4 Nd2 Si3 C58 -100.8(13) . . . . ?
O3 Nd2 Si3 C58 -164.7(12) . . . . ?
C47 Nd2 Si3 C58 8.5(12) . . . . ?
C32 Nd2 Si3 C58 -138.1(12) . . . . ?
N3 Nd1 O1 C1 -103.7(12) . . . . ?
O3 Nd1 O1 C1 141.5(11) . . . . ?
N1 Nd1 O1 C1 9.8(11) . . . . ?
N2 Nd1 O1 C1 18.8(13) . . . . ?
O2 Nd1 O1 C1 84.4(17) . . . . ?
C16 Nd1 O1 C1 38.2(15) . . . . ?
Si1 Nd1 O1 C1 -127.0(11) . . . . ?
N6 Nd2 O2 C16 -134(3) . . . . ?
O4 Nd2 O2 C16 -34(3) . . . . ?
N5 Nd2 O2 C16 18(3) . . . . ?
N4 Nd2 O2 C16 96(3) . . . . ?
O3 Nd2 O2 C16 123(3) . . . . ?
C47 Nd2 O2 C16 -16(3) . . . . ?
C32 Nd2 O2 C16 109(2) . . . . ?
Si3 Nd2 O2 C16 -115(3) . . . . ?
N6 Nd2 O2 Nd1 92.5(7) . . . . ?
O4 Nd2 O2 Nd1 -168.4(5) . . . . ?
N5 Nd2 O2 Nd1 -115.8(7) . . . . ?
N4 Nd2 O2 Nd1 -37.7(8) . . . . ?
O3 Nd2 O2 Nd1 -11.38(17) . . . . ?
C47 Nd2 O2 Nd1 -150.0(6) . . . . ?
C32 Nd2 O2 Nd1 -24.7(6) . . . . ?
Si3 Nd2 O2 Nd1 111.2(5) . . . . ?
N3 Nd1 O2 C16 107.7(12) . . . . ?
O3 Nd1 O2 C16 -144.2(15) . . . . ?
N1 Nd1 O2 C16 -20.0(13) . . . . ?
O1 Nd1 O2 C16 -80.8(17) . . . . ?
N2 Nd1 O2 C16 1.1(11) . . . . ?
C1 Nd1 O2 C16 -30.6(16) . . . . ?
Si1 Nd1 O2 C16 135.5(10) . . . . ?
N3 Nd1 O2 Nd2 -95.3(8) . . . . ?
O3 Nd1 O2 Nd2 12.78(18) . . . . ?
N1 Nd1 O2 Nd2 137.0(7) . . . . ?
O1 Nd1 O2 Nd2 76.1(14) . . . . ?
N2 Nd1 O2 Nd2 158.0(10) . . . . ?
C1 Nd1 O2 Nd2 126.4(8) . . . . ?
C16 Nd1 O2 Nd2 156.9(15) . . . . ?
Si1 Nd1 O2 Nd2 -67.6(7) . . . . ?
N3 Nd1 O3 C32 -130(3) . . . . ?
N1 Nd1 O3 C32 21(3) . . . . ?
O1 Nd1 O3 C32 -30(3) . . . . ?
N2 Nd1 O3 C32 100(3) . . . . ?
O2 Nd1 O3 C32 129(3) . . . . ?
C1 Nd1 O3 C32 -10(3) . . . . ?
C16 Nd1 O3 C32 114(2) . . . . ?
Si1 Nd1 O3 C32 -110(3) . . . . ?
N3 Nd1 O3 Nd2 90.2(8) . . . . ?
N1 Nd1 O3 Nd2 -119.0(7) . . . . ?
O1 Nd1 O3 Nd2 -170.2(5) . . . . ?
N2 Nd1 O3 Nd2 -39.6(8) . . . . ?
O2 Nd1 O3 Nd2 -11.33(16) . . . . ?
C1 Nd1 O3 Nd2 -149.9(6) . . . . ?
C16 Nd1 O3 Nd2 -26.4(6) . . . . ?
Si1 Nd1 O3 Nd2 109.8(5) . . . . ?
N6 Nd2 O3 C32 107.1(12) . . . . ?
O2 Nd2 O3 C32 -147.4(15) . . . . ?
O4 Nd2 O3 C32 -81.3(16) . . . . ?
N5 Nd2 O3 C32 -20.9(13) . . . . ?
N4 Nd2 O3 C32 0.0(10) . . . . ?
C47 Nd2 O3 C32 -35.4(15) . . . . ?
Si3 Nd2 O3 C32 133.5(10) . . . . ?
N6 Nd2 O3 Nd1 -92.7(7) . . . . ?
O2 Nd2 O3 Nd1 12.71(17) . . . . ?
O4 Nd2 O3 Nd1 78.9(14) . . . . ?
N5 Nd2 O3 Nd1 139.3(7) . . . . ?
N4 Nd2 O3 Nd1 160.2(10) . . . . ?
C47 Nd2 O3 Nd1 124.8(8) . . . . ?
C32 Nd2 O3 Nd1 160.2(15) . . . . ?
Si3 Nd2 O3 Nd1 -66.4(7) . . . . ?
N6 Nd2 O4 C47 -105.0(13) . . . . ?
O2 Nd2 O4 C47 142.1(12) . . . . ?
N5 Nd2 O4 C47 8.9(12) . . . . ?
N4 Nd2 O4 C47 18.9(14) . . . . ?
O3 Nd2 O4 C47 82.9(18) . . . . ?
C32 Nd2 O4 C47 38.6(17) . . . . ?
Si3 Nd2 O4 C47 -126.9(13) . . . . ?
N3 Nd1 N1 C1 68.5(15) . . . . ?
O3 Nd1 N1 C1 -82.8(15) . . . . ?
O1 Nd1 N1 C1 -10.6(12) . . . . ?
N2 Nd1 N1 C1 177.5(15) . . . . ?
O2 Nd1 N1 C1 -165.1(12) . . . . ?
C16 Nd1 N1 C1 -173.8(13) . . . . ?
Si1 Nd1 N1 C1 39.0(15) . . . . ?
N3 Nd1 N1 C11 -88(2) . . . . ?
O3 Nd1 N1 C11 121(2) . . . . ?
O1 Nd1 N1 C11 -167(2) . . . . ?
N2 Nd1 N1 C11 21(2) . . . . ?
O2 Nd1 N1 C11 39(2) . . . . ?
C1 Nd1 N1 C11 -156(3) . . . . ?
C16 Nd1 N1 C11 30(2) . . . . ?
Si1 Nd1 N1 C11 -117(2) . . . . ?
N3 Nd1 N2 C16 -96.3(14) . . . . ?
O3 Nd1 N2 C16 32.9(14) . . . . ?
N1 Nd1 N2 C16 158.9(14) . . . . ?
O1 Nd1 N2 C16 151.2(12) . . . . ?
O2 Nd1 N2 C16 -1.2(11) . . . . ?
C1 Nd1 N2 C16 160.0(12) . . . . ?
Si1 Nd1 N2 C16 -91.8(14) . . . . ?
N3 Nd1 N2 C13 90(2) . . . . ?
O3 Nd1 N2 C13 -141(2) . . . . ?
N1 Nd1 N2 C13 -15(2) . . . . ?
O1 Nd1 N2 C13 -23(2) . . . . ?
O2 Nd1 N2 C13 -175(2) . . . . ?
C1 Nd1 N2 C13 -14(2) . . . . ?
C16 Nd1 N2 C13 -174(3) . . . . ?
Si1 Nd1 N2 C13 94(2) . . . . ?
C28 Si2 N3 Si1 35.8(19) . . . . ?
C26 Si2 N3 Si1 -86.4(17) . . . . ?
C27 Si2 N3 Si1 155.6(13) . . . . ?
C28 Si2 N3 Nd1 -144.1(13) . . . . ?
C26 Si2 N3 Nd1 93.7(15) . . . . ?
C27 Si2 N3 Nd1 -24.3(15) . . . . ?
C29 Si1 N3 Si2 -70.1(19) . . . . ?
C31 Si1 N3 Si2 169.8(16) . . . . ?
C30 Si1 N3 Si2 48.2(18) . . . . ?
Nd1 Si1 N3 Si2 -180(2) . . . . ?
C29 Si1 N3 Nd1 109.8(15) . . . . ?
C31 Si1 N3 Nd1 -10.3(16) . . . . ?
C30 Si1 N3 Nd1 -131.9(12) . . . . ?
O3 Nd1 N3 Si2 -133.7(11) . . . . ?
N1 Nd1 N3 Si2 70.0(13) . . . . ?
O1 Nd1 N3 Si2 122.3(12) . . . . ?
N2 Nd1 N3 Si2 -6.0(14) . . . . ?
O2 Nd1 N3 Si2 -61.1(13) . . . . ?
C1 Nd1 N3 Si2 94.5(12) . . . . ?
C16 Nd1 N3 Si2 -33.4(14) . . . . ?
Si1 Nd1 N3 Si2 180(2) . . . . ?
O3 Nd1 N3 Si1 46.4(12) . . . . ?
N1 Nd1 N3 Si1 -109.9(10) . . . . ?
O1 Nd1 N3 Si1 -57.6(11) . . . . ?
N2 Nd1 N3 Si1 174.1(9) . . . . ?
O2 Nd1 N3 Si1 119.0(10) . . . . ?
C1 Nd1 N3 Si1 -85.4(11) . . . . ?
C16 Nd1 N3 Si1 146.7(9) . . . . ?
N6 Nd2 N4 C32 -95.8(12) . . . . ?
O2 Nd2 N4 C32 32.0(13) . . . . ?
O4 Nd2 N4 C32 150.9(11) . . . . ?
N5 Nd2 N4 C32 159.7(13) . . . . ?
O3 Nd2 N4 C32 0.0(10) . . . . ?
C47 Nd2 N4 C32 159.2(11) . . . . ?
Si3 Nd2 N4 C32 -91.9(12) . . . . ?
N6 Nd2 N4 C42 88(2) . . . . ?
O2 Nd2 N4 C42 -144(2) . . . . ?
O4 Nd2 N4 C42 -25(2) . . . . ?
N5 Nd2 N4 C42 -16(2) . . . . ?
O3 Nd2 N4 C42 -176(2) . . . . ?
C47 Nd2 N4 C42 -17(2) . . . . ?
C32 Nd2 N4 C42 -176(3) . . . . ?
Si3 Nd2 N4 C42 92(2) . . . . ?
N6 Nd2 N5 C47 71.1(13) . . . . ?
O2 Nd2 N5 C47 -80.6(14) . . . . ?
O4 Nd2 N5 C47 -8.1(11) . . . . ?
N4 Nd2 N5 C47 -178.9(13) . . . . ?
O3 Nd2 N5 C47 -161.7(11) . . . . ?
C32 Nd2 N5 C47 -170.5(12) . . . . ?
Si3 Nd2 N5 C47 43.3(13) . . . . ?
N6 Nd2 N5 C44 -91(2) . . . . ?
O2 Nd2 N5 C44 117(2) . . . . ?
O4 Nd2 N5 C44 -170(3) . . . . ?
N4 Nd2 N5 C44 19(2) . . . . ?
O3 Nd2 N5 C44 36(2) . . . . ?
C47 Nd2 N5 C44 -162(3) . . . . ?
C32 Nd2 N5 C44 27(2) . . . . ?
Si3 Nd2 N5 C44 -119(2) . . . . ?
C57 Si3 N6 Si4 54.7(15) . . . . ?
C59 Si3 N6 Si4 171.0(12) . . . . ?
C58 Si3 N6 Si4 -72.1(15) . . . . ?
Nd2 Si3 N6 Si4 -178.6(18) . . . . ?
C57 Si3 N6 Nd2 -126.7(10) . . . . ?
C59 Si3 N6 Nd2 -10.4(13) . . . . ?
C58 Si3 N6 Nd2 106.5(12) . . . . ?
C60 Si4 N6 Si3 152.3(14) . . . . ?
C61 Si4 N6 Si3 -88.2(16) . . . . ?
C62 Si4 N6 Si3 35.4(16) . . . . ?
C60 Si4 N6 Nd2 -26.2(15) . . . . ?
C61 Si4 N6 Nd2 93.2(14) . . . . ?
C62 Si4 N6 Nd2 -143.1(12) . . . . ?
O2 Nd2 N6 Si3 47.1(11) . . . . ?
O4 Nd2 N6 Si3 -56.9(10) . . . . ?
N5 Nd2 N6 Si3 -110.4(10) . . . . ?
N4 Nd2 N6 Si3 174.5(9) . . . . ?
O3 Nd2 N6 Si3 119.6(9) . . . . ?
C47 Nd2 N6 Si3 -82.5(10) . . . . ?
C32 Nd2 N6 Si3 146.7(9) . . . . ?
O2 Nd2 N6 Si4 -134.3(9) . . . . ?
O4 Nd2 N6 Si4 121.8(10) . . . . ?
N5 Nd2 N6 Si4 68.2(11) . . . . ?
N4 Nd2 N6 Si4 -6.9(12) . . . . ?
O3 Nd2 N6 Si4 -61.8(11) . . . . ?
C47 Nd2 N6 Si4 96.1(10) . . . . ?
C32 Nd2 N6 Si4 -34.7(12) . . . . ?
Si3 Nd2 N6 Si4 178.6(18) . . . . ?
C11 N1 C1 O1 180.0(17) . . . . ?
Nd1 N1 C1 O1 17.1(18) . . . . ?
C11 N1 C1 C2 -1(3) . . . . ?
Nd1 N1 C1 C2 -163.6(19) . . . . ?
C11 N1 C1 Nd1 163(2) . . . . ?
Nd1 O1 C1 N1 -16.8(18) . . . . ?
Nd1 O1 C1 C2 163.8(15) . . . . ?
N3 Nd1 C1 N1 -118.3(14) . . . . ?
O3 Nd1 C1 N1 115.6(14) . . . . ?
O1 Nd1 C1 N1 162(2) . . . . ?
N2 Nd1 C1 N1 -2.3(14) . . . . ?
O2 Nd1 C1 N1 21.9(18) . . . . ?
C16 Nd1 C1 N1 7.0(15) . . . . ?
Si1 Nd1 C1 N1 -146.0(13) . . . . ?
N3 Nd1 C1 O1 79.9(12) . . . . ?
O3 Nd1 C1 O1 -46.1(13) . . . . ?
N1 Nd1 C1 O1 -162(2) . . . . ?
N2 Nd1 C1 O1 -164.1(11) . . . . ?
O2 Nd1 C1 O1 -139.9(10) . . . . ?
C16 Nd1 C1 O1 -154.7(10) . . . . ?
Si1 Nd1 C1 O1 52.3(11) . . . . ?
N3 Nd1 C1 C2 3(5) . . . . ?
O3 Nd1 C1 C2 -123(5) . . . . ?
N1 Nd1 C1 C2 121(6) . . . . ?
O1 Nd1 C1 C2 -77(5) . . . . ?
N2 Nd1 C1 C2 119(5) . . . . ?
O2 Nd1 C1 C2 143(5) . . . . ?
C16 Nd1 C1 C2 128(5) . . . . ?
Si1 Nd1 C1 C2 -25(5) . . . . ?
N1 C1 C2 C3 -84(3) . . . . ?
O1 C1 C2 C3 95(2) . . . . ?
Nd1 C1 C2 C3 164(4) . . . . ?
N1 C1 C2 C7 93(3) . . . . ?
O1 C1 C2 C7 -88(2) . . . . ?
Nd1 C1 C2 C7 -19(6) . . . . ?
C7 C2 C3 C4 2(3) . . . . ?
C1 C2 C3 C4 178.8(17) . . . . ?
C7 C2 C3 C9 -179.7(19) . . . . ?
C1 C2 C3 C9 -3(3) . . . . ?
C2 C3 C4 C5 -1(3) . . . . ?
C9 C3 C4 C5 -179.5(19) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C3 C4 C5 C10 -177(2) . . . . ?
C4 C5 C6 C7 1(3) . . . . ?
C10 C5 C6 C7 178(2) . . . . ?
C5 C6 C7 C2 0(3) . . . . ?
C5 C6 C7 C8 -179.3(17) . . . . ?
C3 C2 C7 C6 -1(3) . . . . ?
C1 C2 C7 C6 -178.3(18) . . . . ?
C3 C2 C7 C8 177.9(17) . . . . ?
C1 C2 C7 C8 1(2) . . . . ?
C1 N1 C11 C12 158.9(19) . . . . ?
Nd1 N1 C11 C12 -49(3) . . . . ?
N1 C11 C12 C13 65(2) . . . . ?
N1 C11 C12 C14 -61(2) . . . . ?
N1 C11 C12 C15 -176.8(17) . . . . ?
C14 C12 C13 N2 61(2) . . . . ?
C11 C12 C13 N2 -65(2) . . . . ?
C15 C12 C13 N2 179.3(17) . . . . ?
C16 N2 C13 C12 -132(2) . . . . ?
Nd1 N2 C13 C12 41(3) . . . . ?
C13 N2 C16 O2 177.2(18) . . . . ?
Nd1 N2 C16 O2 2.0(19) . . . . ?
C13 N2 C16 C17 -4(3) . . . . ?
Nd1 N2 C16 C17 -178.9(18) . . . . ?
C13 N2 C16 Nd1 175(2) . . . . ?
Nd2 O2 C16 N2 -140(2) . . . . ?
Nd1 O2 C16 N2 -1.9(18) . . . . ?
Nd2 O2 C16 C17 41(3) . . . . ?
Nd1 O2 C16 C17 179.0(15) . . . . ?
Nd2 O2 C16 Nd1 -138(3) . . . . ?
N3 Nd1 C16 N2 95.3(14) . . . . ?
O3 Nd1 C16 N2 -149.3(13) . . . . ?
N1 Nd1 C16 N2 -19.7(13) . . . . ?
O1 Nd1 C16 N2 -42.2(17) . . . . ?
O2 Nd1 C16 N2 178(2) . . . . ?
C1 Nd1 C16 N2 -22.8(14) . . . . ?
Si1 Nd1 C16 N2 116.7(12) . . . . ?
N3 Nd1 C16 O2 -82.7(13) . . . . ?
O3 Nd1 C16 O2 32.7(13) . . . . ?
N1 Nd1 C16 O2 162.4(12) . . . . ?
O1 Nd1 C16 O2 139.9(11) . . . . ?
N2 Nd1 C16 O2 -178(2) . . . . ?
C1 Nd1 C16 O2 159.3(11) . . . . ?
Si1 Nd1 C16 O2 -61.3(13) . . . . ?
N3 Nd1 C16 C17 -105(33) . . . . ?
O3 Nd1 C16 C17 10(33) . . . . ?
N1 Nd1 C16 C17 140(33) . . . . ?
O1 Nd1 C16 C17 117(33) . . . . ?
N2 Nd1 C16 C17 159(33) . . . . ?
O2 Nd1 C16 C17 -23(32) . . . . ?
C1 Nd1 C16 C17 137(33) . . . . ?
Si1 Nd1 C16 C17 -84(33) . . . . ?
N2 C16 C17 C18 -74(3) . . . . ?
O2 C16 C17 C18 105(2) . . . . ?
Nd1 C16 C17 C18 127(32) . . . . ?
N2 C16 C17 C22 104(3) . . . . ?
O2 C16 C17 C22 -77(3) . . . . ?
Nd1 C16 C17 C22 -55(34) . . . . ?
C22 C17 C18 C19 -1(3) . . . . ?
C16 C17 C18 C19 176.6(18) . . . . ?
C22 C17 C18 C23 178(2) . . . . ?
C16 C17 C18 C23 -4(3) . . . . ?
C17 C18 C19 C20 -1(4) . . . . ?
C23 C18 C19 C20 180(2) . . . . ?
C18 C19 C20 C21 2(4) . . . . ?
C18 C19 C20 C24 179(3) . . . . ?
C19 C20 C21 C22 -1(4) . . . . ?
C24 C20 C21 C22 -178(3) . . . . ?
C20 C21 C22 C17 -1(4) . . . . ?
C20 C21 C22 C25 -179(2) . . . . ?
C18 C17 C22 C21 2(3) . . . . ?
C16 C17 C22 C21 -176(2) . . . . ?
C18 C17 C22 C25 -180(2) . . . . ?
C16 C17 C22 C25 2(3) . . . . ?
C42 N4 C32 O3 177.0(18) . . . . ?
Nd2 N4 C32 O3 0.0(18) . . . . ?
C42 N4 C32 C33 -1(3) . . . . ?
Nd2 N4 C32 C33 -178.4(16) . . . . ?
C42 N4 C32 Nd2 177(2) . . . . ?
Nd1 O3 C32 N4 -143(2) . . . . ?
Nd2 O3 C32 N4 0.0(16) . . . . ?
Nd1 O3 C32 C33 35(3) . . . . ?
Nd2 O3 C32 C33 178.5(15) . . . . ?
Nd1 O3 C32 Nd2 -143(3) . . . . ?
N6 Nd2 C32 N4 96.4(13) . . . . ?
O2 Nd2 C32 N4 -150.3(12) . . . . ?
O4 Nd2 C32 N4 -42.7(15) . . . . ?
N5 Nd2 C32 N4 -18.8(12) . . . . ?
O3 Nd2 C32 N4 -180.0(18) . . . . ?
C47 Nd2 C32 N4 -24.1(13) . . . . ?
Si3 Nd2 C32 N4 116.6(11) . . . . ?
N6 Nd2 C32 O3 -83.6(12) . . . . ?
O2 Nd2 C32 O3 29.7(13) . . . . ?
O4 Nd2 C32 O3 137.3(11) . . . . ?
N5 Nd2 C32 O3 161.2(11) . . . . ?
N4 Nd2 C32 O3 180.0(18) . . . . ?
C47 Nd2 C32 O3 155.9(11) . . . . ?
Si3 Nd2 C32 O3 -63.4(12) . . . . ?
N6 Nd2 C32 C33 147(50) . . . . ?
O2 Nd2 C32 C33 -99(50) . . . . ?
O4 Nd2 C32 C33 8(50) . . . . ?
N5 Nd2 C32 C33 32(50) . . . . ?
N4 Nd2 C32 C33 51(49) . . . . ?
O3 Nd2 C32 C33 -129(50) . . . . ?
C47 Nd2 C32 C33 27(50) . . . . ?
Si3 Nd2 C32 C33 167(49) . . . . ?
N4 C32 C33 C34 104(3) . . . . ?
O3 C32 C33 C34 -75(3) . . . . ?
Nd2 C32 C33 C34 54(51) . . . . ?
N4 C32 C33 C38 -77(3) . . . . ?
O3 C32 C33 C38 105(2) . . . . ?
Nd2 C32 C33 C38 -127(49) . . . . ?
C38 C33 C34 C35 0(4) . . . . ?
C32 C33 C34 C35 180(2) . . . . ?
C38 C33 C34 C40 180(2) . . . . ?
C32 C33 C34 C40 -1(3) . . . . ?
C33 C34 C35 C36 -1(4) . . . . ?
C40 C34 C35 C36 180(2) . . . . ?
C34 C35 C36 C37 1(4) . . . . ?
C34 C35 C36 C41 177(2) . . . . ?
C35 C36 C37 C38 0(4) . . . . ?
C41 C36 C37 C38 -177(2) . . . . ?
C36 C37 C38 C33 -1(4) . . . . ?
C36 C37 C38 C39 -180(2) . . . . ?
C34 C33 C38 C37 0(4) . . . . ?
C32 C33 C38 C37 -179(2) . . . . ?
C34 C33 C38 C39 180(2) . . . . ?
C32 C33 C38 C39 0(3) . . . . ?
C32 N4 C42 C43 -133.5(19) . . . . ?
Nd2 N4 C42 C43 42(3) . . . . ?
N4 C42 C43 C46 -179.1(18) . . . . ?
N4 C42 C43 C44 -60(3) . . . . ?
N4 C42 C43 C45 60(2) . . . . ?
C47 N5 C44 C43 153(2) . . . . ?
Nd2 N5 C44 C43 -50(3) . . . . ?
C46 C43 C44 N5 -178.3(19) . . . . ?
C45 C43 C44 N5 -55(3) . . . . ?
C42 C43 C44 N5 64(3) . . . . ?
Nd2 O4 C47 N5 -15(2) . . . . ?
Nd2 O4 C47 C48 160.1(15) . . . . ?
C44 N5 C47 O4 -180(2) . . . . ?
Nd2 N5 C47 O4 14.9(19) . . . . ?
C44 N5 C47 C48 5(3) . . . . ?
Nd2 N5 C47 C48 -160.6(15) . . . . ?
C44 N5 C47 Nd2 165(2) . . . . ?
N6 Nd2 C47 O4 78.2(13) . . . . ?
O2 Nd2 C47 O4 -44.7(14) . . . . ?
N5 Nd2 C47 O4 -165(2) . . . . ?
N4 Nd2 C47 O4 -163.9(12) . . . . ?
O3 Nd2 C47 O4 -137.2(12) . . . . ?
C32 Nd2 C47 O4 -153.9(12) . . . . ?
Si3 Nd2 C47 O4 52.4(12) . . . . ?
N6 Nd2 C47 N5 -116.8(12) . . . . ?
O2 Nd2 C47 N5 120.2(13) . . . . ?
O4 Nd2 C47 N5 165(2) . . . . ?
N4 Nd2 C47 N5 1.0(13) . . . . ?
O3 Nd2 C47 N5 27.7(17) . . . . ?
C32 Nd2 C47 N5 11.0(14) . . . . ?
Si3 Nd2 C47 N5 -142.7(11) . . . . ?
N6 Nd2 C47 C48 -20(4) . . . . ?
O2 Nd2 C47 C48 -143(4) . . . . ?
O4 Nd2 C47 C48 -99(5) . . . . ?
N5 Nd2 C47 C48 96(5) . . . . ?
N4 Nd2 C47 C48 97(4) . . . . ?
O3 Nd2 C47 C48 124(4) . . . . ?
C32 Nd2 C47 C48 107(4) . . . . ?
Si3 Nd2 C47 C48 -46(4) . . . . ?
O4 C47 C48 C49 -84(2) . . . . ?
N5 C47 C48 C49 92(2) . . . . ?
Nd2 C47 C48 C49 5(5) . . . . ?
O4 C47 C48 C53 94(2) . . . . ?
N5 C47 C48 C53 -91(2) . . . . ?
Nd2 C47 C48 C53 -178(4) . . . . ?
C53 C48 C49 C55 177(2) . . . . ?
C47 C48 C49 C55 -6(3) . . . . ?
C53 C48 C49 C50 -1(3) . . . . ?
C47 C48 C49 C50 176.1(18) . . . . ?
C48 C49 C50 C51 3(3) . . . . ?
C55 C49 C50 C51 -175(2) . . . . ?
C49 C50 C51 C52 -3(3) . . . . ?
C49 C50 C51 C56 177.8(18) . . . . ?
C50 C51 C52 C53 2(3) . . . . ?
C56 C51 C52 C53 -180(2) . . . . ?
C49 C48 C53 C52 -1(3) . . . . ?
C47 C48 C53 C52 -177.8(18) . . . . ?
C49 C48 C53 C54 -178(2) . . . . ?
C47 C48 C53 C54 5(3) . . . . ?
C51 C52 C53 C48 0(3) . . . . ?
C51 C52 C53 C54 178(2) . . . . ?
C1A C2A C3A C4A -52(6) . . . . ?
C2A C3A C4A C5A 53(3) . . . . ?
C3A C4A C5A C6A 16(3) . . . . ?
C1B C2B C3B C4B 43(3) . . . . ?
C1B C2B C3B C5B 18(3) . . . . ?
C2B C3B C4B C5B -49(2) . . . . ?
C3B C4B C5B C6B -36(2) . . . . ?
C2B C3B C5B C4B 135(2) . . . . ?
C2B C3B C5B C6B -80.5(16) . . . . ?
C4B C3B C5B C6B 145(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.131
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.100
####################################################################### 
# 
# 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/access/V1 
# 
# 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 1402613'
_audit_update_record             
;
2015-12-28 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H56 N6 Nd2 O4 Si4'
_chemical_formula_weight         1386.00

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           Monoclinic
_symmetry_space_group_name_H-M   C12/c1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.64(4)
_cell_length_b                   19.893(16)
_cell_length_c                   20.36(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.442(17)
_cell_angle_gamma                90.00
_cell_volume                     7482(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    21353
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      26.37

_exptl_crystal_description       'block needle'
_exptl_crystal_colour            blue-green
_exptl_crystal_size_max          1.40
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.80
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2784
_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.2312
_exptl_absorpt_correction_T_max  0.3841
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16113
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         26.37
_reflns_number_total             7539
_reflns_number_gt                5564
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0785P)²+44.1985P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7539
_refine_ls_number_parameters     348
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.2030
_refine_ls_wR_factor_gt          0.1809
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.096
_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
Nd1 Nd 0.42320(2) 0.57226(2) 0.95252(2) 0.05803(17) Uani 1 1 d . . .
Si1 Si 0.41808(17) 0.74400(15) 0.9464(2) 0.1041(11) Uani 1 1 d . . .
Si3 Si 0.4478(2) 0.6824(2) 1.0929(2) 0.1150(12) Uani 1 1 d . . .
O1 O 0.4575(3) 0.4616(3) 1.0236(3) 0.0620(13) Uani 1 1 d . . .
O2 O 0.3805(3) 0.5631(3) 0.8224(3) 0.0759(16) Uani 1 1 d . . .
N1 N 0.3481(3) 0.5010(4) 0.9926(4) 0.0715(18) Uani 1 1 d . . .
N2 N 0.2971(4) 0.5732(4) 0.8617(4) 0.0743(19) Uani 1 1 d . . .
N3 N 0.4353(4) 0.6773(4) 1.0053(5) 0.084(2) Uani 1 1 d . D .
C1 C 0.3925(4) 0.4532(5) 1.0190(4) 0.067(2) Uani 1 1 d . D .
C2 C 0.3785(4) 0.3852(5) 1.0444(5) 0.073(2) Uani 1 1 d . . .
C3 C 0.3855(5) 0.3808(7) 1.1161(6) 0.099(3) Uani 1 1 d . D .
C4 C 0.3744(6) 0.3152(9) 1.1379(8) 0.136(6) Uani 1 1 d . . .
H4 H 0.3809 0.3094 1.1858 0.163 Uiso 1 1 calc R D .
C5 C 0.3550(7) 0.2607(8) 1.0928(11) 0.140(7) Uani 1 1 d . D .
C6 C 0.3475(6) 0.2698(6) 1.0236(8) 0.113(4) Uani 1 1 d . . .
H6 H 0.3336 0.2333 0.9918 0.136 Uiso 1 1 calc R D .
C7 C 0.3594(5) 0.3302(5) 0.9981(6) 0.086(3) Uani 1 1 d . D .
C8 C 0.2713(4) 0.4958(6) 0.9766(5) 0.088(3) Uani 1 1 d . B .
H8A H 0.2586 0.5339 0.9983 0.106 Uiso 1 1 calc R A 1
H8B H 0.2642 0.4552 0.9990 0.106 Uiso 1 1 calc R A 1
C9 C 0.2207(8) 0.4941(8) 0.8934(8) 0.059(3) Uiso 0.50 1 d P B 1
C9A C 0.221(2) 0.543(2) 0.918(2) 0.179(14) Uiso 0.50 1 d P B 2
C10 C 0.2254(5) 0.5621(6) 0.8571(6) 0.099(4) Uani 1 1 d . B .
H10A H 0.1899 0.5620 0.8059 0.119 Uiso 1 1 calc R C 1
H10B H 0.2136 0.5988 0.8813 0.119 Uiso 1 1 calc R C 1
C11 C 0.3122(4) 0.5622(4) 0.8085(5) 0.069(2) Uani 1 1 d . D .
C12 C 0.2579(4) 0.5488(5) 0.7286(5) 0.076(2) Uani 1 1 d . . .
C13 C 0.2518(5) 0.4853(5) 0.6970(5) 0.078(2) Uani 1 1 d . D .
C14 C 0.2016(5) 0.4761(6) 0.6248(5) 0.093(3) Uani 1 1 d . . .
H14 H 0.1976 0.4341 0.6033 0.112 Uiso 1 1 calc R D .
C15 C 0.1581(5) 0.5266(7) 0.5845(5) 0.090(3) Uani 1 1 d . D .
C16 C 0.1665(6) 0.5889(7) 0.6151(6) 0.100(3) Uani 1 1 d . . .
H16 H 0.1383 0.6240 0.5864 0.120 Uiso 1 1 calc R D .
C17 C 0.2155(5) 0.6022(6) 0.6876(6) 0.090(3) Uani 1 1 d . D .
C18 C 0.4066(8) 0.4387(8) 1.1658(6) 0.133(5) Uani 1 1 d . . .
H18A H 0.4565 0.4493 1.1803 0.200 Uiso 1 1 calc R D .
H18B H 0.4002 0.4281 1.2085 0.200 Uiso 1 1 calc R . .
H18C H 0.3770 0.4767 1.1412 0.200 Uiso 1 1 calc R . .
C19 C 0.3456(9) 0.1922(8) 1.1188(11) 0.200(9) Uani 1 1 d . . .
H19A H 0.3862 0.1825 1.1650 0.299 Uiso 1 1 calc R D .
H19B H 0.3428 0.1590 1.0833 0.299 Uiso 1 1 calc R . .
H19C H 0.3019 0.1913 1.1246 0.299 Uiso 1 1 calc R . .
C20 C 0.3523(7) 0.3379(6) 0.9210(6) 0.109(4) Uani 1 1 d . . .
H20A H 0.3143 0.3693 0.8942 0.163 Uiso 1 1 calc R D .
H20B H 0.3409 0.2951 0.8966 0.163 Uiso 1 1 calc R . .
H20C H 0.3971 0.3541 0.9234 0.163 Uiso 1 1 calc R . .
C21 C 0.2969(7) 0.4276(5) 0.7410(7) 0.118(4) Uani 1 1 d . . .
H21A H 0.2839 0.4168 0.7795 0.176 Uiso 1 1 calc R D .
H21B H 0.3472 0.4397 0.7619 0.176 Uiso 1 1 calc R . .
H21C H 0.2885 0.3892 0.7097 0.176 Uiso 1 1 calc R . .
C22 C 0.1038(6) 0.5144(8) 0.5045(6) 0.136(5) Uani 1 1 d . . .
H22A H 0.0560 0.5102 0.5010 0.204 Uiso 1 1 calc R D .
H22B H 0.1162 0.4738 0.4873 0.204 Uiso 1 1 calc R . .
H22C H 0.1050 0.5515 0.4749 0.204 Uiso 1 1 calc R . .
C23 C 0.2252(8) 0.6719(6) 0.7185(7) 0.137(5) Uani 1 1 d . . .
H23A H 0.1819 0.6856 0.7214 0.206 Uiso 1 1 calc R D .
H23B H 0.2348 0.7023 0.6873 0.206 Uiso 1 1 calc R . .
H23C H 0.2651 0.6725 0.7667 0.206 Uiso 1 1 calc R . .
C24 C 0.4300(17) 0.7216(16) 0.8680(18) 0.093(9) Uiso 0.50 1 d P D 1
C25 C 0.4691(17) 0.8248(15) 0.9969(17) 0.113(9) Uiso 0.50 1 d P D 1
C26 C 0.3227(16) 0.7763(15) 0.8915(16) 0.112(9) Uiso 0.50 1 d P D 1
C24A C 0.441(2) 0.7110(18) 0.858(2) 0.109(12) Uiso 0.50 1 d P D 2
C25A C 0.4883(17) 0.8174(15) 0.9799(16) 0.110(9) Uiso 0.50 1 d P D 2
C26A C 0.3166(16) 0.7696(15) 0.9214(16) 0.113(9) Uiso 0.50 1 d P D 2
C27 C 0.367(2) 0.726(2) 1.099(2) 0.170(14) Uiso 0.50 1 d P D 1
C28 C 0.5023(18) 0.5987(16) 1.1396(17) 0.113(9) Uiso 0.50 1 d P D 1
C29 C 0.5374(18) 0.7302(16) 1.1639(18) 0.126(10) Uiso 0.50 1 d P D 1
C27A C 0.361(2) 0.677(2) 1.107(2) 0.156(12) Uiso 0.50 1 d P D 2
C28A C 0.470(2) 0.5998(19) 1.139(2) 0.142(13) Uiso 0.50 1 d P D 2
C29A C 0.5056(18) 0.7537(16) 1.1441(18) 0.126(10) Uiso 0.50 1 d P D 2
C30 C 0.011(2) 0.4373(9) 0.737(2) 0.190(6) Uiso 0.50 1 d PGDU . .
C31 C 0.0414(17) 0.4685(12) 0.6956(15) 0.179(6) Uiso 0.50 1 d PGDU . .
C32 C 0.0426(15) 0.5383(12) 0.6921(14) 0.173(6) Uiso 0.50 1 d PGU . .
C33 C 0.014(2) 0.5767(9) 0.730(2) 0.174(6) Uiso 0.50 1 d PGU . .
C34 C -0.0162(19) 0.5455(12) 0.7708(18) 0.173(6) Uiso 0.50 1 d PGU . .
C35 C -0.017(2) 0.4757(12) 0.7743(18) 0.177(6) Uiso 0.50 1 d PGDU . .
C36 C 0.0000 0.3662(11) 0.7500 0.218(7) Uiso 1 2 d SDU . .


_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 N3 2.312(8) . ?
Nd1 O1 2.384(6) 5_667 ?
Nd1 O2 2.397(6) . ?
Nd1 N2 2.430(8) . ?
Nd1 N1 2.491(7) . ?
Nd1 O1 2.554(5) . ?
Nd1 C11 2.812(8) . ?
Nd1 C1 2.934(9) . ?
Nd1 Si1 3.419(4) . ?
Nd1 Si3 3.454(4) . ?
Nd1 Nd1 4.073(4) 5_667 ?
Si1 N3 1.717(9) . ?
Si1 C24 1.78(3) . ?
Si1 C26 1.89(3) . ?
Si1 C25 1.94(3) . ?
Si1 C25A 1.95(3) . ?
Si1 C26A 1.99(3) . ?
Si1 C24A 2.15(4) . ?
Si3 N3 1.686(9) . ?
Si3 C29A 1.85(3) . ?
Si3 C28A 1.85(4) . ?
Si3 C27 1.93(4) . ?
Si3 C27A 1.94(4) . ?
Si3 C28 2.00(3) . ?
Si3 C29 2.01(3) . ?
O1 C1 1.313(9) . ?
O1 Nd1 2.384(6) 5_667 ?
O2 C11 1.308(10) . ?
N1 C1 1.263(11) . ?
N1 C8 1.473(10) . ?
N2 C11 1.274(11) . ?
N2 C10 1.457(12) . ?
C1 C2 1.521(12) . ?
C2 C7 1.382(14) . ?
C2 C3 1.405(13) . ?
C3 C4 1.429(17) . ?
C3 C18 1.466(17) . ?
C4 C5 1.36(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.36(2) . ?
C5 C19 1.505(16) . ?
C6 C7 1.373(14) . ?
C6 H6 0.9300 . ?
C7 C20 1.516(14) . ?
C8 C9A 1.51(4) . ?
C8 C9 1.545(18) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.565(18) . ?
C9A C10 1.34(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.532(12) . ?
C12 C17 1.395(13) . ?
C12 C13 1.396(13) . ?
C13 C14 1.383(12) . ?
C13 C21 1.498(13) . ?
C14 C15 1.352(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.363(16) . ?
C15 C22 1.531(13) . ?
C16 C17 1.393(15) . ?
C16 H16 0.9300 . ?
C17 C23 1.498(15) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C30 C35 0.822(12) 2_556 ?
C30 C30 0.86(5) 2_556 ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C30 C36 1.477(16) . ?
C31 C35 0.96(3) 2_556 ?
C31 C32 1.3900 . ?
C31 C34 1.84(2) 2_556 ?
C32 C34 1.12(4) 2_556 ?
C32 C33 1.3900 . ?
C32 C35 1.61(2) 2_556 ?
C33 C34 0.624(4) 2_556 ?
C33 C33 1.19(5) 2_556 ?
C33 C34 1.3900 . ?
C33 C35 2.014(3) 2_556 ?
C34 C33 0.624(6) 2_556 ?
C34 C32 1.12(4) 2_556 ?
C34 C34 1.29(4) 2_556 ?
C34 C35 1.3900 . ?
C34 C31 1.84(2) 2_556 ?
C34 C35 1.95(2) 2_556 ?
C35 C30 0.82(3) 2_556 ?
C35 C31 0.95(3) 2_556 ?
C35 C35 1.46(3) 2_556 ?
C35 C32 1.61(2) 2_556 ?
C35 C34 1.95(3) 2_556 ?
C35 C33 2.014(4) 2_556 ?
C36 C30 1.477(16) 2_556 ?

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
N3 Nd1 O1 105.8(2) . 5_667 ?
N3 Nd1 O2 119.5(3) . . ?
O1 Nd1 O2 92.41(19) 5_667 . ?
N3 Nd1 N2 101.7(3) . . ?
O1 Nd1 N2 144.7(2) 5_667 . ?
O2 Nd1 N2 54.4(2) . . ?
N3 Nd1 N1 108.4(3) . . ?
O1 Nd1 N1 120.6(2) 5_667 . ?
O2 Nd1 N1 110.0(2) . . ?
N2 Nd1 N1 69.0(3) . . ?
N3 Nd1 O1 124.8(3) . . ?
O1 Nd1 O1 68.89(18) 5_667 . ?
O2 Nd1 O1 115.64(19) . . ?
N2 Nd1 O1 111.7(2) . . ?
N1 Nd1 O1 51.7(2) . . ?
N3 Nd1 C11 114.7(3) . . ?
O1 Nd1 C11 118.7(2) 5_667 . ?
O2 Nd1 C11 27.7(2) . . ?
N2 Nd1 C11 26.9(2) . . ?
N1 Nd1 C11 88.0(3) . . ?
O1 Nd1 C11 114.9(2) . . ?
N3 Nd1 C1 121.1(3) . . ?
O1 Nd1 C1 95.3(2) 5_667 . ?
O2 Nd1 C1 113.5(2) . . ?
N2 Nd1 C1 88.8(3) . . ?
N1 Nd1 C1 25.3(2) . . ?
O1 Nd1 C1 26.5(2) . . ?
C11 Nd1 C1 100.4(2) . . ?
N3 Nd1 Si1 27.0(2) . . ?
O1 Nd1 Si1 107.61(14) 5_667 . ?
O2 Nd1 Si1 92.62(16) . . ?
N2 Nd1 Si1 87.65(19) . . ?
N1 Nd1 Si1 124.57(19) . . ?
O1 Nd1 Si1 151.40(14) . . ?
C11 Nd1 Si1 92.02(18) . . ?
C1 Nd1 Si1 144.51(19) . . ?
N3 Nd1 Si3 25.4(2) . . ?
O1 Nd1 Si3 104.64(15) 5_667 . ?
O2 Nd1 Si3 143.96(17) . . ?
N2 Nd1 Si3 109.7(2) . . ?
N1 Nd1 Si3 88.51(19) . . ?
O1 Nd1 Si3 100.18(16) . . ?
C11 Nd1 Si3 131.2(2) . . ?
C1 Nd1 Si3 96.49(19) . . ?
Si1 Nd1 Si3 52.19(11) . . ?
N3 Nd1 Nd1 121.1(2) . 5_667 ?
O1 Nd1 Nd1 35.80(13) 5_667 5_667 ?
O2 Nd1 Nd1 107.21(15) . 5_667 ?
N2 Nd1 Nd1 135.24(19) . 5_667 ?
N1 Nd1 Nd1 84.8(2) . 5_667 ?
O1 Nd1 Nd1 33.09(11) . 5_667 ?
C11 Nd1 Nd1 123.05(19) . 5_667 ?
C1 Nd1 Nd1 59.55(19) . 5_667 ?
Si1 Nd1 Nd1 136.68(7) . 5_667 ?
Si3 Nd1 Nd1 105.00(9) . 5_667 ?
N3 Si1 C24 111.5(11) . . ?
N3 Si1 C26 120.8(10) . . ?
C24 Si1 C26 94.5(14) . . ?
N3 Si1 C25 112.0(9) . . ?
C24 Si1 C25 115.1(14) . . ?
C26 Si1 C25 102.0(13) . . ?
N3 Si1 C25A 116.3(9) . . ?
C24 Si1 C25A 97.1(14) . . ?
C26 Si1 C25A 111.6(13) . . ?
C25 Si1 C25A 19.2(11) . . ?
N3 Si1 C26A 104.1(9) . . ?
C24 Si1 C26A 112.7(14) . . ?
C26 Si1 C26A 20.2(11) . . ?
C25 Si1 C26A 100.6(13) . . ?
C25A Si1 C26A 115.5(12) . . ?
N3 Si1 C24A 107.0(10) . . ?
C24 Si1 C24A 5.5(18) . . ?
C26 Si1 C24A 99.7(14) . . ?
C25 Si1 C24A 115.2(14) . . ?
C25A Si1 C24A 96.6(14) . . ?
C26A Si1 C24A 117.5(13) . . ?
N3 Si1 Nd1 37.7(3) . . ?
C24 Si1 Nd1 76.6(10) . . ?
C26 Si1 Nd1 111.6(9) . . ?
C25 Si1 Nd1 143.7(9) . . ?
C25A Si1 Nd1 136.7(9) . . ?
C26A Si1 Nd1 106.1(9) . . ?
C24A Si1 Nd1 73.2(10) . . ?
N3 Si3 C29A 113.5(11) . . ?
N3 Si3 C28A 111.9(12) . . ?
C29A Si3 C28A 116.2(16) . . ?
N3 Si3 C27 111.7(13) . . ?
C29A Si3 C27 88.8(16) . . ?
C28A Si3 C27 112.8(18) . . ?
N3 Si3 C27A 115.8(11) . . ?
C29A Si3 C27A 111.6(15) . . ?
C28A Si3 C27A 84.9(17) . . ?
C27 Si3 C27A 29.9(13) . . ?
N3 Si3 C28 104.0(9) . . ?
C29A Si3 C28 106.6(14) . . ?
C28A Si3 C28 19.3(14) . . ?
C27 Si3 C28 131.2(16) . . ?
C27A Si3 C28 104.1(15) . . ?
N3 Si3 C29 116.6(10) . . ?
C29A Si3 C29 22.2(12) . . ?
C28A Si3 C29 96.4(16) . . ?
C27 Si3 C29 106.6(16) . . ?
C27A Si3 C29 122.5(14) . . ?
C28 Si3 C29 84.7(13) . . ?
N3 Si3 Nd1 36.0(3) . . ?
C29A Si3 Nd1 140.7(10) . . ?
C28A Si3 Nd1 76.7(12) . . ?
C27 Si3 Nd1 121.8(12) . . ?
C27A Si3 Nd1 106.3(11) . . ?
C28 Si3 Nd1 73.1(9) . . ?
C29 Si3 Nd1 130.2(9) . . ?
C1 O1 Nd1 155.1(5) . 5_667 ?
C1 O1 Nd1 93.1(5) . . ?
Nd1 O1 Nd1 111.11(18) 5_667 . ?
C11 O2 Nd1 94.1(5) . . ?
C1 N1 C8 123.2(8) . . ?
C1 N1 Nd1 97.4(5) . . ?
C8 N1 Nd1 137.1(6) . . ?
C11 N2 C10 123.0(8) . . ?
C11 N2 Nd1 93.5(5) . . ?
C10 N2 Nd1 139.5(6) . . ?
Si3 N3 Si1 125.4(5) . . ?
Si3 N3 Nd1 118.7(4) . . ?
Si1 N3 Nd1 115.3(4) . . ?
N1 C1 O1 117.2(8) . . ?
N1 C1 C2 127.0(8) . . ?
O1 C1 C2 115.7(8) . . ?
N1 C1 Nd1 57.3(5) . . ?
O1 C1 Nd1 60.3(4) . . ?
C2 C1 Nd1 170.9(6) . . ?
C7 C2 C3 121.8(10) . . ?
C7 C2 C1 120.8(8) . . ?
C3 C2 C1 117.5(10) . . ?
C2 C3 C4 115.1(13) . . ?
C2 C3 C18 122.0(11) . . ?
C4 C3 C18 122.9(12) . . ?
C5 C4 C3 123.9(13) . . ?
C5 C4 H4 118.1 . . ?
C3 C4 H4 118.1 . . ?
C6 C5 C4 117.2(12) . . ?
C6 C5 C19 120.8(19) . . ?
C4 C5 C19 122.0(17) . . ?
C5 C6 C7 123.5(14) . . ?
C5 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C6 C7 C2 118.6(11) . . ?
C6 C7 C20 121.9(12) . . ?
C2 C7 C20 119.5(9) . . ?
N1 C8 C9A 115.2(18) . . ?
N1 C8 C9 112.3(9) . . ?
C9A C8 C9 41.6(16) . . ?
N1 C8 H8A 109.1 . . ?
C9A C8 H8A 69.4 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9A C8 H8B 133.8 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 C10 110.2(11) . . ?
C10 C9A C8 127(3) . . ?
C9A C10 N2 118(2) . . ?
C9A C10 C9 43.0(18) . . ?
N2 C10 C9 112.1(9) . . ?
C9A C10 H10A 131.5 . . ?
N2 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C9A C10 H10B 67.3 . . ?
N2 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N2 C11 O2 117.5(7) . . ?
N2 C11 C12 126.4(8) . . ?
O2 C11 C12 116.1(8) . . ?
N2 C11 Nd1 59.6(4) . . ?
O2 C11 Nd1 58.2(4) . . ?
C12 C11 Nd1 172.0(7) . . ?
C17 C12 C13 120.7(9) . . ?
C17 C12 C11 118.0(9) . . ?
C13 C12 C11 121.3(8) . . ?
C14 C13 C12 118.7(9) . . ?
C14 C13 C21 120.4(10) . . ?
C12 C13 C21 120.9(8) . . ?
C15 C14 C13 121.8(11) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 118.9(10) . . ?
C14 C15 C22 120.1(12) . . ?
C16 C15 C22 120.9(11) . . ?
C15 C16 C17 122.8(10) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C12 117.0(11) . . ?
C16 C17 C23 121.3(10) . . ?
C12 C17 C23 121.5(10) . . ?
C3 C18 H18A 109.5 . . ?
C3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C19 H19A 109.5 . . ?
C5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C20 H20A 109.5 . . ?
C7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C35 C30 C30 111(3) 2_556 2_556 ?
C35 C30 C31 42(2) 2_556 . ?
C30 C30 C31 153.3(11) 2_556 . ?
C35 C30 C35 78(2) 2_556 . ?
C30 C30 C35 33.5(9) 2_556 . ?
C31 C30 C35 120.0 . . ?
C35 C30 C36 175(5) 2_556 . ?
C30 C30 C36 73.0(9) 2_556 . ?
C31 C30 C36 133.5(16) . . ?
C35 C30 C36 106.5(16) . . ?
C35 C31 C30 35.3(3) 2_556 . ?
C35 C31 C32 84.7(3) 2_556 . ?
C30 C31 C32 120.0 . . ?
C35 C31 C34 47.5(9) 2_556 2_556 ?
C30 C31 C34 82.7(10) . 2_556 ?
C32 C31 C34 37.3(10) . 2_556 ?
C34 C32 C33 26.1(3) 2_556 . ?
C34 C32 C31 94.0(3) 2_556 . ?
C33 C32 C31 120.0 . . ?
C34 C32 C35 57.8(11) 2_556 2_556 ?
C33 C32 C35 83.9(9) . 2_556 ?
C31 C32 C35 36.1(9) . 2_556 ?
C34 C33 C33 95(4) 2_556 2_556 ?
C34 C33 C34 68(4) 2_556 . ?
C33 C33 C34 26.6(2) 2_556 . ?
C34 C33 C32 52(4) 2_556 . ?
C33 C33 C32 146.5(3) 2_556 . ?
C34 C33 C32 120.0 . . ?
C34 C33 C35 2(6) 2_556 2_556 ?
C33 C33 C35 93.8(9) 2_556 2_556 ?
C34 C33 C35 67.2(9) . 2_556 ?
C32 C33 C35 52.8(9) . 2_556 ?
C33 C34 C32 102(5) 2_556 2_556 ?
C33 C34 C34 85(5) 2_556 2_556 ?
C32 C34 C34 172.5(16) 2_556 2_556 ?
C33 C34 C33 59(5) 2_556 . ?
C32 C34 C33 160.8(3) 2_556 . ?
C34 C34 C33 26.59(12) 2_556 . ?
C33 C34 C35 177(9) 2_556 . ?
C32 C34 C35 79.2(3) 2_556 . ?
C34 C34 C35 93.4 2_556 . ?
C33 C34 C35 120.0 . . ?
C33 C34 C31 151(5) 2_556 2_556 ?
C32 C34 C31 48.8(8) 2_556 2_556 ?
C34 C34 C31 123.8(9) 2_556 2_556 ?
C33 C34 C31 150.4(9) . 2_556 ?
C35 C34 C31 30.4(9) . 2_556 ?
C33 C34 C35 131(5) 2_556 2_556 ?
C32 C34 C35 127.4(6) 2_556 2_556 ?
C34 C34 C35 45.2(7) 2_556 2_556 ?
C33 C34 C35 71.8(7) . 2_556 ?
C35 C34 C35 48.2(7) . 2_556 ?
C31 C34 C35 78.6(2) 2_556 2_556 ?
C30 C35 C31 103(3) 2_556 2_556 ?
C30 C35 C34 155(3) 2_556 . ?
C31 C35 C34 102.1(3) 2_556 . ?
C30 C35 C30 35(3) 2_556 . ?
C31 C35 C30 137.9(3) 2_556 . ?
C34 C35 C30 120.0 . . ?
C30 C35 C35 69(3) 2_556 2_556 ?
C31 C35 C35 171.1(18) 2_556 2_556 ?
C34 C35 C35 86.6 . 2_556 ?
C30 C35 C35 33.44(8) . 2_556 ?
C30 C35 C32 162(3) 2_556 2_556 ?
C31 C35 C32 59.1(12) 2_556 2_556 ?
C34 C35 C32 43.0(10) . 2_556 ?
C30 C35 C32 163.0(10) . 2_556 ?
C35 C35 C32 129.5(10) 2_556 2_556 ?
C30 C35 C34 114(3) 2_556 2_556 ?
C31 C35 C34 143.4(10) 2_556 2_556 ?
C34 C35 C34 41.3(8) . 2_556 ?
C30 C35 C34 78.7(8) . 2_556 ?
C35 C35 C34 45.2(8) 2_556 2_556 ?
C32 C35 C34 84.3(2) 2_556 2_556 ?
C30 C35 C33 155(3) 2_556 2_556 ?
C31 C35 C33 102.5(16) 2_556 2_556 ?
C34 C35 C33 1(3) . 2_556 ?
C30 C35 C33 119.6(15) . 2_556 ?
C35 C35 C33 86.2(15) 2_556 2_556 ?
C32 C35 C33 43.3(6) 2_556 2_556 ?
C34 C35 C33 41.0(7) 2_556 2_556 ?
C30 C36 C30 33.9(19) 2_556 . ?

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 -90.5(5) 5_667 . . . ?
O2 Nd1 Si1 N3 176.2(5) . . . . ?
N2 Nd1 Si1 N3 122.0(5) . . . . ?
N1 Nd1 Si1 N3 59.6(5) . . . . ?
O1 Nd1 Si1 N3 -12.4(5) . . . . ?
C11 Nd1 Si1 N3 148.5(5) . . . . ?
C1 Nd1 Si1 N3 37.3(5) . . . . ?
Si3 Nd1 Si1 N3 4.7(4) . . . . ?
Nd1 Nd1 Si1 N3 -65.1(5) 5_667 . . . ?
N3 Nd1 Si1 C24 157.6(12) . . . . ?
O1 Nd1 Si1 C24 67.1(11) 5_667 . . . ?
O2 Nd1 Si1 C24 -26.3(11) . . . . ?
N2 Nd1 Si1 C24 -80.5(11) . . . . ?
N1 Nd1 Si1 C24 -142.9(11) . . . . ?
O1 Nd1 Si1 C24 145.1(11) . . . . ?
C11 Nd1 Si1 C24 -53.9(11) . . . . ?
C1 Nd1 Si1 C24 -165.1(11) . . . . ?
Si3 Nd1 Si1 C24 162.2(11) . . . . ?
Nd1 Nd1 Si1 C24 92.4(11) 5_667 . . . ?
N3 Nd1 Si1 C26 -112.9(11) . . . . ?
O1 Nd1 Si1 C26 156.6(10) 5_667 . . . ?
O2 Nd1 Si1 C26 63.3(10) . . . . ?
N2 Nd1 Si1 C26 9.1(10) . . . . ?
N1 Nd1 Si1 C26 -53.3(10) . . . . ?
O1 Nd1 Si1 C26 -125.3(10) . . . . ?
C11 Nd1 Si1 C26 35.6(10) . . . . ?
C1 Nd1 Si1 C26 -75.6(10) . . . . ?
Si3 Nd1 Si1 C26 -108.2(10) . . . . ?
Nd1 Nd1 Si1 C26 -178.0(10) 5_667 . . . ?
N3 Nd1 Si1 C25 43.3(17) . . . . ?
O1 Nd1 Si1 C25 -47.1(16) 5_667 . . . ?
O2 Nd1 Si1 C25 -140.5(16) . . . . ?
N2 Nd1 Si1 C25 165.3(16) . . . . ?
N1 Nd1 Si1 C25 102.9(16) . . . . ?
O1 Nd1 Si1 C25 30.9(17) . . . . ?
C11 Nd1 Si1 C25 -168.2(16) . . . . ?
C1 Nd1 Si1 C25 80.6(16) . . . . ?
Si3 Nd1 Si1 C25 48.0(16) . . . . ?
Nd1 Nd1 Si1 C25 -21.8(16) 5_667 . . . ?
N3 Nd1 Si1 C25A 71.5(14) . . . . ?
O1 Nd1 Si1 C25A -18.9(13) 5_667 . . . ?
O2 Nd1 Si1 C25A -112.3(13) . . . . ?
N2 Nd1 Si1 C25A -166.5(13) . . . . ?
N1 Nd1 Si1 C25A 131.1(13) . . . . ?
O1 Nd1 Si1 C25A 59.1(14) . . . . ?
C11 Nd1 Si1 C25A -140.0(13) . . . . ?
C1 Nd1 Si1 C25A 108.8(13) . . . . ?
Si3 Nd1 Si1 C25A 76.2(13) . . . . ?
Nd1 Nd1 Si1 C25A 6.4(13) 5_667 . . . ?
N3 Nd1 Si1 C26A -92.3(10) . . . . ?
O1 Nd1 Si1 C26A 177.2(9) 5_667 . . . ?
O2 Nd1 Si1 C26A 83.9(9) . . . . ?
N2 Nd1 Si1 C26A 29.7(9) . . . . ?
N1 Nd1 Si1 C26A -32.7(9) . . . . ?
O1 Nd1 Si1 C26A -104.7(9) . . . . ?
C11 Nd1 Si1 C26A 56.2(9) . . . . ?
C1 Nd1 Si1 C26A -55.0(10) . . . . ?
Si3 Nd1 Si1 C26A -87.6(9) . . . . ?
Nd1 Nd1 Si1 C26A -157.4(9) 5_667 . . . ?
N3 Nd1 Si1 C24A 153.1(11) . . . . ?
O1 Nd1 Si1 C24A 62.7(11) 5_667 . . . ?
O2 Nd1 Si1 C24A -30.7(11) . . . . ?
N2 Nd1 Si1 C24A -84.9(11) . . . . ?
N1 Nd1 Si1 C24A -147.3(11) . . . . ?
O1 Nd1 Si1 C24A 140.7(11) . . . . ?
C11 Nd1 Si1 C24A -58.4(11) . . . . ?
C1 Nd1 Si1 C24A -169.6(11) . . . . ?
Si3 Nd1 Si1 C24A 157.8(11) . . . . ?
Nd1 Nd1 Si1 C24A 88.0(11) 5_667 . . . ?
O1 Nd1 Si3 N3 96.2(5) 5_667 . . . ?
O2 Nd1 Si3 N3 -19.5(5) . . . . ?
N2 Nd1 Si3 N3 -75.5(5) . . . . ?
N1 Nd1 Si3 N3 -142.6(5) . . . . ?
O1 Nd1 Si3 N3 166.8(5) . . . . ?
C11 Nd1 Si3 N3 -56.6(5) . . . . ?
C1 Nd1 Si3 N3 -166.6(5) . . . . ?
Si1 Nd1 Si3 N3 -4.9(5) . . . . ?
Nd1 Nd1 Si3 N3 133.3(5) 5_667 . . . ?
N3 Nd1 Si3 C29A -52.4(17) . . . . ?
O1 Nd1 Si3 C29A 43.8(17) 5_667 . . . ?
O2 Nd1 Si3 C29A -71.9(17) . . . . ?
N2 Nd1 Si3 C29A -127.9(17) . . . . ?
N1 Nd1 Si3 C29A 165.0(17) . . . . ?
O1 Nd1 Si3 C29A 114.4(17) . . . . ?
C11 Nd1 Si3 C29A -109.0(17) . . . . ?
C1 Nd1 Si3 C29A 141.0(17) . . . . ?
Si1 Nd1 Si3 C29A -57.4(17) . . . . ?
Nd1 Nd1 Si3 C29A 80.8(17) 5_667 . . . ?
N3 Nd1 Si3 C28A -167.8(14) . . . . ?
O1 Nd1 Si3 C28A -71.6(13) 5_667 . . . ?
O2 Nd1 Si3 C28A 172.8(13) . . . . ?
N2 Nd1 Si3 C28A 116.7(13) . . . . ?
N1 Nd1 Si3 C28A 49.7(13) . . . . ?
O1 Nd1 Si3 C28A -0.9(13) . . . . ?
C11 Nd1 Si3 C28A 135.7(13) . . . . ?
C1 Nd1 Si3 C28A 25.7(13) . . . . ?
Si1 Nd1 Si3 C28A -172.7(13) . . . . ?
Nd1 Nd1 Si3 C28A -34.5(13) 5_667 . . . ?
N3 Nd1 Si3 C27 83.5(16) . . . . ?
O1 Nd1 Si3 C27 179.7(15) 5_667 . . . ?
O2 Nd1 Si3 C27 64.0(15) . . . . ?
N2 Nd1 Si3 C27 8.0(15) . . . . ?
N1 Nd1 Si3 C27 -59.1(15) . . . . ?
O1 Nd1 Si3 C27 -109.7(15) . . . . ?
C11 Nd1 Si3 C27 26.9(15) . . . . ?
C1 Nd1 Si3 C27 -83.1(15) . . . . ?
Si1 Nd1 Si3 C27 78.5(15) . . . . ?
Nd1 Nd1 Si3 C27 -143.3(15) 5_667 . . . ?
N3 Nd1 Si3 C27A 111.7(13) . . . . ?
O1 Nd1 Si3 C27A -152.1(12) 5_667 . . . ?
O2 Nd1 Si3 C27A 92.2(12) . . . . ?
N2 Nd1 Si3 C27A 36.2(12) . . . . ?
N1 Nd1 Si3 C27A -30.9(12) . . . . ?
O1 Nd1 Si3 C27A -81.5(12) . . . . ?
C11 Nd1 Si3 C27A 55.1(12) . . . . ?
C1 Nd1 Si3 C27A -54.9(12) . . . . ?
Si1 Nd1 Si3 C27A 106.7(12) . . . . ?
Nd1 Nd1 Si3 C27A -115.1(12) 5_667 . . . ?
N3 Nd1 Si3 C28 -148.1(11) . . . . ?
O1 Nd1 Si3 C28 -51.9(10) 5_667 . . . ?
O2 Nd1 Si3 C28 -167.6(10) . . . . ?
N2 Nd1 Si3 C28 136.4(10) . . . . ?
N1 Nd1 Si3 C28 69.3(10) . . . . ?
O1 Nd1 Si3 C28 18.7(10) . . . . ?
C11 Nd1 Si3 C28 155.3(10) . . . . ?
C1 Nd1 Si3 C28 45.3(10) . . . . ?
Si1 Nd1 Si3 C28 -153.0(10) . . . . ?
Nd1 Nd1 Si3 C28 -14.8(10) 5_667 . . . ?
N3 Nd1 Si3 C29 -80.5(13) . . . . ?
O1 Nd1 Si3 C29 15.7(12) 5_667 . . . ?
O2 Nd1 Si3 C29 -100.0(13) . . . . ?
N2 Nd1 Si3 C29 -156.0(13) . . . . ?
N1 Nd1 Si3 C29 136.9(13) . . . . ?
O1 Nd1 Si3 C29 86.3(12) . . . . ?
C11 Nd1 Si3 C29 -137.1(13) . . . . ?
C1 Nd1 Si3 C29 112.9(13) . . . . ?
Si1 Nd1 Si3 C29 -85.5(12) . . . . ?
Nd1 Nd1 Si3 C29 52.7(12) 5_667 . . . ?
N3 Nd1 O1 C1 90.9(5) . . . . ?
O1 Nd1 O1 C1 -174.0(6) 5_667 . . . ?
O2 Nd1 O1 C1 -91.8(5) . . . . ?
N2 Nd1 O1 C1 -32.0(5) . . . . ?
N1 Nd1 O1 C1 4.2(5) . . . . ?
C11 Nd1 O1 C1 -61.1(5) . . . . ?
Si1 Nd1 O1 C1 97.7(5) . . . . ?
Si3 Nd1 O1 C1 84.1(4) . . . . ?
Nd1 Nd1 O1 C1 -174.0(6) 5_667 . . . ?
N3 Nd1 O1 Nd1 -95.1(3) . . . 5_667 ?
O1 Nd1 O1 Nd1 0.0 5_667 . . 5_667 ?
O2 Nd1 O1 Nd1 82.2(2) . . . 5_667 ?
N2 Nd1 O1 Nd1 142.0(3) . . . 5_667 ?
N1 Nd1 O1 Nd1 178.2(4) . . . 5_667 ?
C11 Nd1 O1 Nd1 112.9(3) . . . 5_667 ?
C1 Nd1 O1 Nd1 174.0(6) . . . 5_667 ?
Si1 Nd1 O1 Nd1 -88.2(3) . . . 5_667 ?
Si3 Nd1 O1 Nd1 -101.88(19) . . . 5_667 ?
N3 Nd1 O2 C11 -87.4(5) . . . . ?
O1 Nd1 O2 C11 162.9(5) 5_667 . . . ?
N2 Nd1 O2 C11 -4.1(5) . . . . ?
N1 Nd1 O2 C11 39.1(5) . . . . ?
O1 Nd1 O2 C11 95.2(5) . . . . ?
C1 Nd1 O2 C11 66.0(5) . . . . ?
Si1 Nd1 O2 C11 -89.3(5) . . . . ?
Si3 Nd1 O2 C11 -77.9(5) . . . . ?
Nd1 Nd1 O2 C11 129.7(4) 5_667 . . . ?
N3 Nd1 N1 C1 -124.6(6) . . . . ?
O1 Nd1 N1 C1 -2.5(6) 5_667 . . . ?
O2 Nd1 N1 C1 103.0(5) . . . . ?
N2 Nd1 N1 C1 139.6(6) . . . . ?
O1 Nd1 N1 C1 -4.4(5) . . . . ?
C11 Nd1 N1 C1 120.0(6) . . . . ?
Si1 Nd1 N1 C1 -149.0(5) . . . . ?
Si3 Nd1 N1 C1 -108.7(5) . . . . ?
Nd1 Nd1 N1 C1 -3.5(5) 5_667 . . . ?
N3 Nd1 N1 C8 73.5(9) . . . . ?
O1 Nd1 N1 C8 -164.4(8) 5_667 . . . ?
O2 Nd1 N1 C8 -58.9(9) . . . . ?
N2 Nd1 N1 C8 -22.3(9) . . . . ?
O1 Nd1 N1 C8 -166.3(10) . . . . ?
C11 Nd1 N1 C8 -41.9(9) . . . . ?
C1 Nd1 N1 C8 -161.9(12) . . . . ?
Si1 Nd1 N1 C8 49.1(9) . . . . ?
Si3 Nd1 N1 C8 89.4(9) . . . . ?
Nd1 Nd1 N1 C8 -165.4(9) 5_667 . . . ?
N3 Nd1 N2 C11 122.3(6) . . . . ?
O1 Nd1 N2 C11 -18.6(8) 5_667 . . . ?
O2 Nd1 N2 C11 4.2(5) . . . . ?
N1 Nd1 N2 C11 -132.2(6) . . . . ?
O1 Nd1 N2 C11 -102.5(5) . . . . ?
C1 Nd1 N2 C11 -116.2(6) . . . . ?
Si1 Nd1 N2 C11 99.1(5) . . . . ?
Si3 Nd1 N2 C11 147.4(5) . . . . ?
Nd1 Nd1 N2 C11 -74.0(6) 5_667 . . . ?
N3 Nd1 N2 C10 -81.8(10) . . . . ?
O1 Nd1 N2 C10 137.3(9) 5_667 . . . ?
O2 Nd1 N2 C10 160.1(11) . . . . ?
N1 Nd1 N2 C10 23.7(10) . . . . ?
O1 Nd1 N2 C10 53.5(10) . . . . ?
C11 Nd1 N2 C10 155.9(13) . . . . ?
C1 Nd1 N2 C10 39.7(10) . . . . ?
Si1 Nd1 N2 C10 -104.9(10) . . . . ?
Si3 Nd1 N2 C10 -56.7(10) . . . . ?
Nd1 Nd1 N2 C10 82.0(10) 5_667 . . . ?
C29A Si3 N3 Si1 -42.8(13) . . . . ?
C28A Si3 N3 Si1 -176.7(14) . . . . ?
C27 Si3 N3 Si1 55.8(15) . . . . ?
C27A Si3 N3 Si1 88.3(14) . . . . ?
C28 Si3 N3 Si1 -158.2(11) . . . . ?
C29 Si3 N3 Si1 -67.1(12) . . . . ?
Nd1 Si3 N3 Si1 170.4(9) . . . . ?
C29A Si3 N3 Nd1 146.8(12) . . . . ?
C28A Si3 N3 Nd1 12.8(14) . . . . ?
C27 Si3 N3 Nd1 -114.6(14) . . . . ?
C27A Si3 N3 Nd1 -82.2(14) . . . . ?
C28 Si3 N3 Nd1 31.4(10) . . . . ?
C29 Si3 N3 Nd1 122.5(11) . . . . ?
C24 Si1 N3 Si3 165.8(12) . . . . ?
C26 Si1 N3 Si3 -84.8(12) . . . . ?
C25 Si1 N3 Si3 35.3(12) . . . . ?
C25A Si1 N3 Si3 55.8(12) . . . . ?
C26A Si1 N3 Si3 -72.5(10) . . . . ?
C24A Si1 N3 Si3 162.4(11) . . . . ?
Nd1 Si1 N3 Si3 -170.7(9) . . . . ?
C24 Si1 N3 Nd1 -23.5(12) . . . . ?
C26 Si1 N3 Nd1 85.9(11) . . . . ?
C25 Si1 N3 Nd1 -154.0(11) . . . . ?
C25A Si1 N3 Nd1 -133.5(11) . . . . ?
C26A Si1 N3 Nd1 98.2(9) . . . . ?
C24A Si1 N3 Nd1 -26.9(11) . . . . ?
O1 Nd1 N3 Si3 -90.8(4) 5_667 . . . ?
O2 Nd1 N3 Si3 167.0(4) . . . . ?
N2 Nd1 N3 Si3 111.4(5) . . . . ?
N1 Nd1 N3 Si3 39.8(5) . . . . ?
O1 Nd1 N3 Si3 -15.8(6) . . . . ?
C11 Nd1 N3 Si3 136.3(4) . . . . ?
C1 Nd1 N3 Si3 15.6(6) . . . . ?
Si1 Nd1 N3 Si3 171.4(8) . . . . ?
Nd1 Nd1 N3 Si3 -55.3(5) 5_667 . . . ?
O1 Nd1 N3 Si1 97.8(4) 5_667 . . . ?
O2 Nd1 N3 Si1 -4.4(5) . . . . ?
N2 Nd1 N3 Si1 -60.0(5) . . . . ?
N1 Nd1 N3 Si1 -131.5(4) . . . . ?
O1 Nd1 N3 Si1 172.8(3) . . . . ?
C11 Nd1 N3 Si1 -35.1(5) . . . . ?
C1 Nd1 N3 Si1 -155.8(4) . . . . ?
Si3 Nd1 N3 Si1 -171.4(8) . . . . ?
Nd1 Nd1 N3 Si1 133.3(3) 5_667 . . . ?
C8 N1 C1 O1 173.0(8) . . . . ?
Nd1 N1 C1 O1 7.6(8) . . . . ?
C8 N1 C1 C2 -4.9(14) . . . . ?
Nd1 N1 C1 C2 -170.3(8) . . . . ?
C8 N1 C1 Nd1 165.4(10) . . . . ?
Nd1 O1 C1 N1 -174.0(8) 5_667 . . . ?
Nd1 O1 C1 N1 -7.4(8) . . . . ?
Nd1 O1 C1 C2 4.2(16) 5_667 . . . ?
Nd1 O1 C1 C2 170.8(6) . . . . ?
Nd1 O1 C1 Nd1 -166.6(12) 5_667 . . . ?
N3 Nd1 C1 N1 65.7(6) . . . . ?
O1 Nd1 C1 N1 177.8(5) 5_667 . . . ?
O2 Nd1 C1 N1 -87.2(6) . . . . ?
N2 Nd1 C1 N1 -37.3(6) . . . . ?
O1 Nd1 C1 N1 172.2(8) . . . . ?
C11 Nd1 C1 N1 -61.7(6) . . . . ?
Si1 Nd1 C1 N1 47.0(7) . . . . ?
Si3 Nd1 C1 N1 72.4(5) . . . . ?
Nd1 Nd1 C1 N1 176.0(6) 5_667 . . . ?
N3 Nd1 C1 O1 -106.5(5) . . . . ?
O1 Nd1 C1 O1 5.6(5) 5_667 . . . ?
O2 Nd1 C1 O1 100.6(4) . . . . ?
N2 Nd1 C1 O1 150.5(5) . . . . ?
N1 Nd1 C1 O1 -172.2(8) . . . . ?
C11 Nd1 C1 O1 126.1(5) . . . . ?
Si1 Nd1 C1 O1 -125.2(4) . . . . ?
Si3 Nd1 C1 O1 -99.8(4) . . . . ?
Nd1 Nd1 C1 O1 3.8(4) 5_667 . . . ?
N3 Nd1 C1 C2 -173(3) . . . . ?
O1 Nd1 C1 C2 -61(3) 5_667 . . . ?
O2 Nd1 C1 C2 34(4) . . . . ?
N2 Nd1 C1 C2 84(3) . . . . ?
N1 Nd1 C1 C2 121(4) . . . . ?
O1 Nd1 C1 C2 -66(3) . . . . ?
C11 Nd1 C1 C2 60(3) . . . . ?
Si1 Nd1 C1 C2 168(3) . . . . ?
Si3 Nd1 C1 C2 -166(3) . . . . ?
Nd1 Nd1 C1 C2 -63(3) 5_667 . . . ?
N1 C1 C2 C7 95.4(12) . . . . ?
O1 C1 C2 C7 -82.5(10) . . . . ?
Nd1 C1 C2 C7 -20(4) . . . . ?
N1 C1 C2 C3 -84.4(11) . . . . ?
O1 C1 C2 C3 97.6(10) . . . . ?
Nd1 C1 C2 C3 160(3) . . . . ?
C7 C2 C3 C4 2.5(14) . . . . ?
C1 C2 C3 C4 -177.7(9) . . . . ?
C7 C2 C3 C18 179.2(11) . . . . ?
C1 C2 C3 C18 -1.0(15) . . . . ?
C2 C3 C4 C5 -3.2(18) . . . . ?
C18 C3 C4 C5 -179.8(13) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C3 C4 C5 C19 178.5(12) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C19 C5 C6 C7 -176.1(12) . . . . ?
C5 C6 C7 C2 -1.5(17) . . . . ?
C5 C6 C7 C20 178.5(12) . . . . ?
C3 C2 C7 C6 -0.3(14) . . . . ?
C1 C2 C7 C6 179.8(9) . . . . ?
C3 C2 C7 C20 179.7(9) . . . . ?
C1 C2 C7 C20 -0.2(14) . . . . ?
C1 N1 C8 C9A -155(2) . . . . ?
Nd1 N1 C8 C9A 4(2) . . . . ?
C1 N1 C8 C9 -108.9(11) . . . . ?
Nd1 N1 C8 C9 49.5(14) . . . . ?
N1 C8 C9 C10 -64.5(13) . . . . ?
C9A C8 C9 C10 39(2) . . . . ?
N1 C8 C9A C10 36(4) . . . . ?
C9 C8 C9A C10 -60(3) . . . . ?
C8 C9A C10 N2 -37(5) . . . . ?
C8 C9A C10 C9 56(3) . . . . ?
C11 N2 C10 C9A 148(2) . . . . ?
Nd1 N2 C10 C9A -3(3) . . . . ?
C11 N2 C10 C9 100.3(11) . . . . ?
Nd1 N2 C10 C9 -50.6(15) . . . . ?
C8 C9 C10 C9A -43(3) . . . . ?
C8 C9 C10 N2 64.4(13) . . . . ?
C10 N2 C11 O2 -168.7(8) . . . . ?
Nd1 N2 C11 O2 -7.1(8) . . . . ?
C10 N2 C11 C12 12.1(14) . . . . ?
Nd1 N2 C11 C12 173.7(8) . . . . ?
C10 N2 C11 Nd1 -161.6(10) . . . . ?
Nd1 O2 C11 N2 7.2(8) . . . . ?
Nd1 O2 C11 C12 -173.5(6) . . . . ?
N3 Nd1 C11 N2 -65.6(6) . . . . ?
O1 Nd1 C11 N2 167.8(5) 5_667 . . . ?
O2 Nd1 C11 N2 -172.6(8) . . . . ?
N1 Nd1 C11 N2 43.8(6) . . . . ?
O1 Nd1 C11 N2 89.3(6) . . . . ?
C1 Nd1 C11 N2 65.8(6) . . . . ?
Si1 Nd1 C11 N2 -80.8(5) . . . . ?
Si3 Nd1 C11 N2 -42.5(6) . . . . ?
Nd1 Nd1 C11 N2 126.2(5) 5_667 . . . ?
N3 Nd1 C11 O2 106.9(5) . . . . ?
O1 Nd1 C11 O2 -19.6(5) 5_667 . . . ?
N2 Nd1 C11 O2 172.6(8) . . . . ?
N1 Nd1 C11 O2 -143.7(5) . . . . ?
O1 Nd1 C11 O2 -98.1(5) . . . . ?
C1 Nd1 C11 O2 -121.6(5) . . . . ?
Si1 Nd1 C11 O2 91.8(5) . . . . ?
Si3 Nd1 C11 O2 130.1(4) . . . . ?
Nd1 Nd1 C11 O2 -61.3(5) 5_667 . . . ?
N3 Nd1 C11 C12 154(4) . . . . ?
O1 Nd1 C11 C12 28(4) 5_667 . . . ?
O2 Nd1 C11 C12 47(4) . . . . ?
N2 Nd1 C11 C12 -140(5) . . . . ?
N1 Nd1 C11 C12 -97(4) . . . . ?
O1 Nd1 C11 C12 -51(4) . . . . ?
C1 Nd1 C11 C12 -74(4) . . . . ?
Si1 Nd1 C11 C12 139(4) . . . . ?
Si3 Nd1 C11 C12 177(4) . . . . ?
Nd1 Nd1 C11 C12 -14(4) 5_667 . . . ?
N2 C11 C12 C17 71.4(12) . . . . ?
O2 C11 C12 C17 -107.8(10) . . . . ?
Nd1 C11 C12 C17 -152(4) . . . . ?
N2 C11 C12 C13 -109.8(11) . . . . ?
O2 C11 C12 C13 71.0(11) . . . . ?
Nd1 C11 C12 C13 27(5) . . . . ?
C17 C12 C13 C14 -1.5(14) . . . . ?
C11 C12 C13 C14 179.7(9) . . . . ?
C17 C12 C13 C21 -179.5(11) . . . . ?
C11 C12 C13 C21 1.7(15) . . . . ?
C12 C13 C14 C15 -0.6(15) . . . . ?
C21 C13 C14 C15 177.4(11) . . . . ?
C13 C14 C15 C16 3.1(16) . . . . ?
C13 C14 C15 C22 179.4(10) . . . . ?
C14 C15 C16 C17 -3.5(17) . . . . ?
C22 C15 C16 C17 -179.7(10) . . . . ?
C15 C16 C17 C12 1.3(17) . . . . ?
C15 C16 C17 C23 177.7(12) . . . . ?
C13 C12 C17 C16 1.2(15) . . . . ?
C11 C12 C17 C16 -180.0(9) . . . . ?
C13 C12 C17 C23 -175.2(11) . . . . ?
C11 C12 C17 C23 3.7(16) . . . . ?
C30 C30 C31 C35 4(9) 2_556 . . 2_556 ?
C35 C30 C31 C35 -2(6) . . . 2_556 ?
C36 C30 C31 C35 176(10) . . . 2_556 ?
C35 C30 C31 C32 2(6) 2_556 . . . ?
C30 C30 C31 C32 6(14) 2_556 . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C36 C30 C31 C32 178(5) . . . . ?
C35 C30 C31 C34 2(6) 2_556 . . 2_556 ?
C30 C30 C31 C34 6(15) 2_556 . . 2_556 ?
C35 C30 C31 C34 0.5(19) . . . 2_556 ?
C36 C30 C31 C34 179(4) . . . 2_556 ?
C35 C31 C32 C34 2(4) 2_556 . . 2_556 ?
C30 C31 C32 C34 1(3) . . . 2_556 ?
C35 C31 C32 C33 1(4) 2_556 . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C34 C31 C32 C33 -1(3) 2_556 . . . ?
C30 C31 C32 C35 -1(4) . . . 2_556 ?
C34 C31 C32 C35 -2(4) 2_556 . . 2_556 ?
C31 C32 C33 C34 2(7) . . . 2_556 ?
C35 C32 C33 C34 3(7) 2_556 . . 2_556 ?
C34 C32 C33 C33 1(3) 2_556 . . 2_556 ?
C31 C32 C33 C33 3(9) . . . 2_556 ?
C35 C32 C33 C33 4(9) 2_556 . . 2_556 ?
C34 C32 C33 C34 -2(7) 2_556 . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C35 C32 C33 C34 1(2) 2_556 . . . ?
C34 C32 C33 C35 -3(7) 2_556 . . 2_556 ?
C31 C32 C33 C35 -1(2) . . . 2_556 ?
C34 C33 C34 C33 175(16) 2_556 . . 2_556 ?
C32 C33 C34 C33 176(11) . . . 2_556 ?
C35 C33 C34 C33 177(11) 2_556 . . 2_556 ?
C34 C33 C34 C32 176(20) 2_556 . . 2_556 ?
C33 C33 C34 C32 1(8) 2_556 . . 2_556 ?
C32 C33 C34 C32 178(15) . . . 2_556 ?
C35 C33 C34 C32 178(16) 2_556 . . 2_556 ?
C33 C33 C34 C34 -175(16) 2_556 . . 2_556 ?
C32 C33 C34 C34 2(6) . . . 2_556 ?
C35 C33 C34 C34 2(6) 2_556 . . 2_556 ?
C34 C33 C34 C35 -2(6) 2_556 . . . ?
C33 C33 C34 C35 -176(11) 2_556 . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C35 C33 C34 C35 0.6(19) 2_556 . . . ?
C34 C33 C34 C31 -3(8) 2_556 . . 2_556 ?
C33 C33 C34 C31 -178(13) 2_556 . . 2_556 ?
C32 C33 C34 C31 -1(6) . . . 2_556 ?
C35 C33 C34 C31 -1(5) 2_556 . . 2_556 ?
C34 C33 C34 C35 -2(6) 2_556 . . 2_556 ?
C33 C33 C34 C35 -177(11) 2_556 . . 2_556 ?
C32 C33 C34 C35 -0.6(19) . . . 2_556 ?
C33 C34 C35 C30 -75(96) 2_556 . . 2_556 ?
C32 C34 C35 C30 174(18) 2_556 . . 2_556 ?
C34 C34 C35 C30 -7(17) 2_556 . . 2_556 ?
C33 C34 C35 C30 -6(16) . . . 2_556 ?
C31 C34 C35 C30 172(22) 2_556 . . 2_556 ?
C35 C34 C35 C30 -6(14) 2_556 . . 2_556 ?
C33 C34 C35 C31 113(93) 2_556 . . 2_556 ?
C32 C34 C35 C31 2(5) 2_556 . . 2_556 ?
C34 C34 C35 C31 -179(7) 2_556 . . 2_556 ?
C33 C34 C35 C31 -179(6) . . . 2_556 ?
C35 C34 C35 C31 -178(8) 2_556 . . 2_556 ?
C33 C34 C35 C30 -69(92) 2_556 . . . ?
C32 C34 C35 C30 -179(5) 2_556 . . . ?
C34 C34 C35 C30 -1(3) 2_556 . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C31 C34 C35 C30 179(6) 2_556 . . . ?
C35 C34 C35 C30 1(2) 2_556 . . . ?
C33 C34 C35 C35 -69(93) 2_556 . . 2_556 ?
C32 C34 C35 C35 180(6) 2_556 . . 2_556 ?
C34 C34 C35 C35 -1(3) 2_556 . . 2_556 ?
C33 C34 C35 C35 -1(2) . . . 2_556 ?
C31 C34 C35 C35 178(8) 2_556 . . 2_556 ?
C33 C34 C35 C32 111(94) 2_556 . . 2_556 ?
C34 C34 C35 C32 179(7) 2_556 . . 2_556 ?
C33 C34 C35 C32 179(5) . . . 2_556 ?
C31 C34 C35 C32 -2(5) 2_556 . . 2_556 ?
C35 C34 C35 C32 -180(6) 2_556 . . 2_556 ?
C33 C34 C35 C34 -68(91) 2_556 . . 2_556 ?
C32 C34 C35 C34 -179(7) 2_556 . . 2_556 ?
C33 C34 C35 C34 1(3) . . . 2_556 ?
C31 C34 C35 C34 179(7) 2_556 . . 2_556 ?
C35 C34 C35 C34 1(3) 2_556 . . 2_556 ?
C32 C34 C35 C33 -111(94) 2_556 . . 2_556 ?
C34 C34 C35 C33 68(91) 2_556 . . 2_556 ?
C33 C34 C35 C33 69(92) . . . 2_556 ?
C31 C34 C35 C33 -113(93) 2_556 . . 2_556 ?
C35 C34 C35 C33 69(93) 2_556 . . 2_556 ?
C35 C30 C35 C30 174(16) 2_556 . . 2_556 ?
C31 C30 C35 C30 175(12) . . . 2_556 ?
C36 C30 C35 C30 -3(9) . . . 2_556 ?
C35 C30 C35 C31 177(13) 2_556 . . 2_556 ?
C30 C30 C35 C31 3(6) 2_556 . . 2_556 ?
C31 C30 C35 C31 178(9) . . . 2_556 ?
C36 C30 C35 C31 0(7) . . . 2_556 ?
C35 C30 C35 C34 -1(4) 2_556 . . . ?
C30 C30 C35 C34 -175(12) 2_556 . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C36 C30 C35 C34 -179(3) . . . . ?
C30 C30 C35 C35 -174(16) 2_556 . . 2_556 ?
C31 C30 C35 C35 1(4) . . . 2_556 ?
C36 C30 C35 C35 -177(7) . . . 2_556 ?
C35 C30 C35 C32 -3(11) 2_556 . . 2_556 ?
C30 C30 C35 C32 -177(18) 2_556 . . 2_556 ?
C31 C30 C35 C32 -2(12) . . . 2_556 ?
C36 C30 C35 C32 180(12) . . . 2_556 ?
C35 C30 C35 C34 -2(4) 2_556 . . 2_556 ?
C30 C30 C35 C34 -176(12) 2_556 . . 2_556 ?
C31 C30 C35 C34 -0.5(19) . . . 2_556 ?
C36 C30 C35 C34 -179(3) . . . 2_556 ?
C35 C30 C35 C33 -2(5) 2_556 . . 2_556 ?
C30 C30 C35 C33 -177(12) 2_556 . . 2_556 ?
C31 C30 C35 C33 -1(3) . . . 2_556 ?
C36 C30 C35 C33 -180(3) . . . 2_556 ?
C35 C30 C36 C30 -146(79) 2_556 . . 2_556 ?
C31 C30 C36 C30 -176(9) . . . 2_556 ?
C35 C30 C36 C30 2(5) . . . 2_556 ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.469
_refine_diff_density_rms         0.114
####################################################################### 
# 
# 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/access/V1 
# 
# 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_g140725c
_database_code_depnum_ccdc_archive 'CCDC 1407220'
_audit_update_record             
;
2015-06-17 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C62 H102 La2 N8 O4 Si4), 2(C7 H8)'
_chemical_formula_sum            'C262 H424 La8 N32 O16 Si16'
_chemical_formula_weight         5839.03

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'
La La -0.2871 2.4523 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.7031(3)
_cell_length_b                   17.8338(3)
_cell_length_c                   27.9186(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.8693(19)
_cell_angle_gamma                90
_cell_volume                     8037.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             3028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.152
_shelx_estimated_absorpt_T_min   0.597
_shelx_estimated_absorpt_T_max   0.802
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58323
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.020
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16402
_reflns_number_gt                12380
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+17.2521P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16402
_refine_ls_number_parameters     771
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1349
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.060
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.62705(2) 0.62170(2) 0.35388(2) 0.04075(9) Uani 1 1 d . . . . .
La2 La 0.79470(2) 0.74930(2) 0.46622(2) 0.03383(8) Uani 1 1 d . . . . .
Si1 Si 0.62485(13) 0.58261(15) 0.23012(6) 0.0873(7) Uani 1 1 d . . . . .
Si2 Si 0.55018(12) 0.73148(16) 0.24630(8) 0.0949(8) Uani 1 1 d . . . . .
Si3 Si 0.79106(10) 0.93793(8) 0.42822(7) 0.0600(4) Uani 1 1 d . . . . .
Si4 Si 0.77770(11) 0.91476(9) 0.53289(7) 0.0615(4) Uani 1 1 d . . . . .
O1 O 0.64630(18) 0.72917(18) 0.42654(12) 0.0406(7) Uani 1 1 d . . . . .
O2 O 0.7209(2) 0.5208(2) 0.39947(13) 0.0487(8) Uani 1 1 d . . . . .
O3 O 0.74476(19) 0.6474(2) 0.51326(13) 0.0476(8) Uani 1 1 d . . . . .
O4 O 0.76664(18) 0.67873(19) 0.37541(12) 0.0423(8) Uani 1 1 d . . . . .
N1 N 0.5267(3) 0.6715(3) 0.40039(17) 0.0567(12) Uani 1 1 d . . . . .
N2 N 0.4449(3) 0.5619(3) 0.33448(17) 0.0594(12) Uani 1 1 d . . . . .
N3 N 0.5930(3) 0.4866(3) 0.36292(17) 0.0577(12) Uani 1 1 d . . . . .
N4 N 0.5966(3) 0.6497(3) 0.26704(16) 0.0669(14) Uani 1 1 d . . . . .
N5 N 0.8754(3) 0.6798(3) 0.54067(18) 0.0558(12) Uani 1 1 d . . . . .
N6 N 0.9865(3) 0.7624(2) 0.50661(17) 0.0475(10) Uani 1 1 d . . . . .
N7 N 0.8920(2) 0.7168(3) 0.41350(16) 0.0547(12) Uani 1 1 d . . . . .
N8 N 0.7864(3) 0.8822(2) 0.47684(17) 0.0500(10) Uani 1 1 d . . . . .
C1 C 0.5722(3) 0.7167(3) 0.43200(19) 0.0428(11) Uani 1 1 d . . . . .
C2 C 0.5454(3) 0.7561(3) 0.4728(2) 0.0473(12) Uani 1 1 d . . . . .
C3 C 0.5217(3) 0.8318(3) 0.4671(3) 0.0626(16) Uani 1 1 d . . . . .
C4 C 0.4959(4) 0.8664(4) 0.5052(3) 0.078(2) Uani 1 1 d . . . . .
H4 H 0.4785 0.9167 0.5012 0.094 Uiso 1 1 calc R U . . .
C5 C 0.4948(4) 0.8302(4) 0.5483(3) 0.076(2) Uani 1 1 d . . . . .
C6 C 0.5170(3) 0.7556(3) 0.5528(2) 0.0624(16) Uani 1 1 d . . . . .
H6 H 0.5156 0.7298 0.5819 0.075 Uiso 1 1 calc R U . . .
C7 C 0.5414(3) 0.7175(3) 0.5158(2) 0.0486(12) Uani 1 1 d . . . . .
C8 C 0.5230(5) 0.8742(4) 0.4199(3) 0.091(2) Uani 1 1 d . . . . .
H8A H 0.5793 0.8760 0.4164 0.136 Uiso 1 1 calc R U . . .
H8B H 0.5028 0.9248 0.4217 0.136 Uiso 1 1 calc R U . . .
H8C H 0.4878 0.8487 0.3915 0.136 Uiso 1 1 calc R U . . .
C9 C 0.4684(6) 0.8700(5) 0.5899(4) 0.126(4) Uani 1 1 d . . . . .
H9A H 0.5140 0.9000 0.6089 0.190 Uiso 1 1 calc R U . . .
H9B H 0.4529 0.8331 0.6115 0.190 Uiso 1 1 calc R U . . .
H9C H 0.4214 0.9022 0.5760 0.190 Uiso 1 1 calc R U . . .
C10 C 0.5624(3) 0.6354(3) 0.5221(2) 0.0539(13) Uani 1 1 d . . . . .
H10A H 0.5153 0.6059 0.5044 0.081 Uiso 1 1 calc R U . . .
H10B H 0.5758 0.6226 0.5570 0.081 Uiso 1 1 calc R U . . .
H10C H 0.6097 0.6248 0.5090 0.081 Uiso 1 1 calc R U . . .
C11 C 0.4407(3) 0.6537(4) 0.3999(3) 0.079(2) Uani 1 1 d . . . . .
H11A H 0.4404 0.6199 0.4275 0.094 Uiso 0.391(6) 1 calc R U P A 1
H11B H 0.4120 0.6999 0.4048 0.094 Uiso 0.391(6) 1 calc R U P A 1
H11C H 0.4028 0.6891 0.3786 0.094 Uiso 0.609(6) 1 calc R U P A 2
H11D H 0.4331 0.6573 0.4335 0.094 Uiso 0.609(6) 1 calc R U P A 2
C12 C 0.3969(10) 0.6190(12) 0.3542(7) 0.0732(16) Uani 0.391(6) 1 d . . P A 1
H12A H 0.3793 0.6583 0.3291 0.088 Uiso 0.391(6) 1 calc R U P A 1
H12B H 0.3468 0.5952 0.3592 0.088 Uiso 0.391(6) 1 calc R U P A 1
C13 C 0.4024(10) 0.5468(12) 0.2840(6) 0.0732(16) Uani 0.391(6) 1 d . . P A 1
H13A H 0.3469 0.5290 0.2824 0.110 Uiso 0.391(6) 1 calc R U P A 1
H13B H 0.4323 0.5089 0.2707 0.110 Uiso 0.391(6) 1 calc R U P A 1
H13C H 0.3991 0.5924 0.2647 0.110 Uiso 0.391(6) 1 calc R U P A 1
C14 C 0.4500(9) 0.4945(11) 0.3652(6) 0.0732(16) Uani 0.391(6) 1 d . . P A 1
H14A H 0.3966 0.4684 0.3566 0.088 Uiso 0.391(6) 1 calc R U P A 1
H14B H 0.4621 0.5090 0.4001 0.088 Uiso 0.391(6) 1 calc R U P A 1
C12A C 0.4232(6) 0.5755(7) 0.3806(4) 0.0732(16) Uani 0.609(6) 1 d . . P A 2
H12C H 0.4539 0.5403 0.4056 0.088 Uiso 0.609(6) 1 calc R U P A 2
H12D H 0.3640 0.5652 0.3758 0.088 Uiso 0.609(6) 1 calc R U P A 2
C13A C 0.3865(6) 0.5977(8) 0.2928(4) 0.0732(16) Uani 0.609(6) 1 d . . P A 2
H13D H 0.3330 0.5732 0.2871 0.110 Uiso 0.609(6) 1 calc R U P A 2
H13E H 0.4068 0.5936 0.2634 0.110 Uiso 0.609(6) 1 calc R U P A 2
H13F H 0.3807 0.6502 0.3004 0.110 Uiso 0.609(6) 1 calc R U P A 2
C14A C 0.4482(6) 0.4825(7) 0.3236(4) 0.0732(16) Uani 0.609(6) 1 d . . P A 2
H14C H 0.4526 0.4769 0.2895 0.088 Uiso 0.609(6) 1 calc R U P A 2
H14D H 0.3960 0.4592 0.3256 0.088 Uiso 0.609(6) 1 calc R U P A 2
C15 C 0.5184(4) 0.4413(4) 0.3573(3) 0.0723(18) Uani 1 1 d . . . . .
H15A H 0.5282 0.4009 0.3820 0.087 Uiso 0.391(6) 1 calc R U P A 1
H15B H 0.5022 0.4189 0.3242 0.087 Uiso 0.391(6) 1 calc R U P A 1
H15C H 0.5070 0.4333 0.3897 0.087 Uiso 0.609(6) 1 calc R U P A 2
H15D H 0.5258 0.3923 0.3432 0.087 Uiso 0.609(6) 1 calc R U P A 2
C16 C 0.6629(3) 0.4713(3) 0.39476(19) 0.0489(12) Uani 1 1 d . . . . .
C17 C 0.6803(3) 0.4015(3) 0.4259(2) 0.0471(12) Uani 1 1 d . . . . .
C18 C 0.7055(4) 0.3356(3) 0.4064(2) 0.0623(15) Uani 1 1 d . . . . .
C19 C 0.7230(4) 0.2730(3) 0.4371(3) 0.0693(18) Uani 1 1 d . . . . .
H19 H 0.7400 0.2286 0.4244 0.083 Uiso 1 1 calc R U . . .
C20 C 0.7164(3) 0.2736(3) 0.4850(3) 0.0618(16) Uani 1 1 d . . . . .
C21 C 0.6918(3) 0.3391(3) 0.5032(2) 0.0512(13) Uani 1 1 d . . . . .
H21 H 0.6879 0.3405 0.5362 0.061 Uiso 1 1 calc R U . . .
C22 C 0.6728(3) 0.4028(3) 0.47445(19) 0.0445(11) Uani 1 1 d . . . . .
C23 C 0.7142(5) 0.3345(5) 0.3540(3) 0.101(3) Uani 1 1 d . . . . .
H23A H 0.6631 0.3517 0.3316 0.151 Uiso 1 1 calc R U . . .
H23B H 0.7259 0.2838 0.3452 0.151 Uiso 1 1 calc R U . . .
H23C H 0.7593 0.3673 0.3515 0.151 Uiso 1 1 calc R U . . .
C24 C 0.7348(5) 0.2035(4) 0.5165(3) 0.091(2) Uani 1 1 d . . . . .
H24A H 0.6839 0.1758 0.5138 0.136 Uiso 1 1 calc R U . . .
H24B H 0.7584 0.2174 0.5508 0.136 Uiso 1 1 calc R U . . .
H24C H 0.7738 0.1725 0.5050 0.136 Uiso 1 1 calc R U . . .
C25 C 0.6447(3) 0.4730(3) 0.4954(2) 0.0495(12) Uani 1 1 d . . . . .
H25A H 0.6770 0.5154 0.4891 0.074 Uiso 1 1 calc R U . . .
H25B H 0.6524 0.4672 0.5308 0.074 Uiso 1 1 calc R U . . .
H25C H 0.5865 0.4817 0.4797 0.074 Uiso 1 1 calc R U . . .
C26 C 0.7008(5) 0.5157(5) 0.2693(3) 0.101(3) Uani 1 1 d . . . . .
H26A H 0.7488 0.5432 0.2881 0.151 Uiso 1 1 calc R U . . .
H26B H 0.7182 0.4793 0.2482 0.151 Uiso 1 1 calc R U . . .
H26C H 0.6749 0.4899 0.2920 0.151 Uiso 1 1 calc R U . . .
C27 C 0.5424(9) 0.5154(11) 0.1972(5) 0.101(5) Uani 0.73(2) 1 d . . P B 1
H27A H 0.5209 0.4883 0.2213 0.152 Uiso 0.73(2) 1 calc R U P B 1
H27B H 0.5658 0.4802 0.1780 0.152 Uiso 0.73(2) 1 calc R U P B 1
H27C H 0.4978 0.5431 0.1752 0.152 Uiso 0.73(2) 1 calc R U P B 1
C27A C 0.512(2) 0.564(3) 0.1858(14) 0.101(5) Uani 0.27(2) 1 d . . P B 2
H27D H 0.4729 0.5563 0.2057 0.152 Uiso 0.27(2) 1 calc R U P B 2
H27E H 0.5134 0.5193 0.1660 0.152 Uiso 0.27(2) 1 calc R U P B 2
H27F H 0.4950 0.6065 0.1641 0.152 Uiso 0.27(2) 1 calc R U P B 2
C28 C 0.6761(6) 0.6236(5) 0.1834(3) 0.112(3) Uani 1 1 d . . . . .
H28A H 0.6370 0.6555 0.1606 0.168 Uiso 1 1 calc R U . . .
H28B H 0.6939 0.5834 0.1651 0.168 Uiso 1 1 calc R U . . .
H28C H 0.7237 0.6530 0.2004 0.168 Uiso 1 1 calc R U . . .
C29 C 0.5238(7) 0.7819(6) 0.2992(4) 0.136(4) Uani 1 1 d . . . . .
H29A H 0.4906 0.7495 0.3143 0.205 Uiso 1 1 calc R U . . .
H29B H 0.4928 0.8270 0.2870 0.205 Uiso 1 1 calc R U . . .
H29C H 0.5744 0.7953 0.3236 0.205 Uiso 1 1 calc R U . . .
C30 C 0.4521(10) 0.7053(14) 0.1923(6) 0.099(5) Uani 0.66(3) 1 d . . P C 1
H30A H 0.4690 0.6739 0.1683 0.149 Uiso 0.66(3) 1 calc R U P C 1
H30B H 0.4268 0.7508 0.1762 0.149 Uiso 0.66(3) 1 calc R U P C 1
H30C H 0.4125 0.6784 0.2059 0.149 Uiso 0.66(3) 1 calc R U P C 1
C30A C 0.450(2) 0.750(2) 0.2054(12) 0.099(5) Uani 0.34(3) 1 d . . P C 2
H30D H 0.4498 0.7351 0.1720 0.149 Uiso 0.34(3) 1 calc R U P C 2
H30E H 0.4385 0.8037 0.2057 0.149 Uiso 0.34(3) 1 calc R U P C 2
H30F H 0.4081 0.7227 0.2164 0.149 Uiso 0.34(3) 1 calc R U P C 2
C31 C 0.6119(6) 0.7993(6) 0.2194(4) 0.128(4) Uani 1 1 d . . . . .
H31A H 0.6611 0.8138 0.2447 0.192 Uiso 1 1 calc R U . . .
H31B H 0.5786 0.8434 0.2077 0.192 Uiso 1 1 calc R U . . .
H31C H 0.6280 0.7758 0.1920 0.192 Uiso 1 1 calc R U . . .
C32 C 0.8165(3) 0.6328(3) 0.54222(18) 0.0411(11) Uani 1 1 d . . . . .
C33 C 0.8263(3) 0.5644(3) 0.57451(18) 0.0425(11) Uani 1 1 d . . . . .
C34 C 0.8053(3) 0.5683(3) 0.61942(19) 0.0531(13) Uani 1 1 d . . . . .
C35 C 0.8130(4) 0.5031(4) 0.6480(2) 0.0679(18) Uani 1 1 d . . . . .
H35 H 0.8007 0.5053 0.6790 0.081 Uiso 1 1 calc R U . . .
C36 C 0.8380(4) 0.4357(4) 0.6323(3) 0.0823(16) Uani 1 1 d . . . . .
C37 C 0.8563(3) 0.4335(3) 0.5873(2) 0.0598(15) Uani 1 1 d . . . . .
H37 H 0.8725 0.3877 0.5759 0.072 Uiso 1 1 calc R U . . .
C38 C 0.8515(3) 0.4969(3) 0.55797(19) 0.0461(12) Uani 1 1 d . . . . .
C39 C 0.7728(5) 0.6400(4) 0.6365(2) 0.0772(19) Uani 1 1 d . . . . .
H39A H 0.8127 0.6800 0.6376 0.116 Uiso 1 1 calc R U . . .
H39B H 0.7643 0.6327 0.6692 0.116 Uiso 1 1 calc R U . . .
H39C H 0.7207 0.6534 0.6134 0.116 Uiso 1 1 calc R U . . .
C40 C 0.8455(4) 0.3663(4) 0.6640(3) 0.0823(16) Uani 1 1 d . . . . .
H40A H 0.8301 0.3782 0.6943 0.123 Uiso 1 1 calc R U . . .
H40B H 0.9022 0.3485 0.6719 0.123 Uiso 1 1 calc R U . . .
H40C H 0.8090 0.3277 0.6460 0.123 Uiso 1 1 calc R U . . .
C41 C 0.8715(3) 0.4910(3) 0.5085(2) 0.0602(15) Uani 1 1 d . . . . .
H41A H 0.8257 0.5108 0.4828 0.090 Uiso 1 1 calc R U . . .
H41B H 0.8805 0.4389 0.5015 0.090 Uiso 1 1 calc R U . . .
H41C H 0.9212 0.5197 0.5092 0.090 Uiso 1 1 calc R U . . .
C42 C 0.9616(3) 0.6704(4) 0.5671(2) 0.0671(18) Uani 1 1 d . . . . .
H42A H 0.9847 0.6263 0.5545 0.081 Uiso 0.492(13) 1 calc R U P D 1
H42B H 0.9665 0.6631 0.6025 0.081 Uiso 0.492(13) 1 calc R U P D 1
H42C H 0.9723 0.6184 0.5783 0.081 Uiso 0.508(13) 1 calc R U P D 2
H42D H 0.9758 0.7035 0.5960 0.081 Uiso 0.508(13) 1 calc R U P D 2
C43 C 1.0072(7) 0.7389(8) 0.5593(4) 0.055(4) Uani 0.492(13) 1 d . . P D 1
H43A H 0.9939 0.7798 0.5794 0.066 Uiso 0.492(13) 1 calc R U P D 1
H43B H 1.0669 0.7293 0.5706 0.066 Uiso 0.492(13) 1 calc R U P D 1
C44 C 1.0238(9) 0.8395(8) 0.5068(7) 0.071(4) Uani 0.492(13) 1 d . . P D 1
H44A H 0.9951 0.8745 0.5233 0.107 Uiso 0.492(13) 1 calc R U P D 1
H44B H 1.0183 0.8558 0.4730 0.107 Uiso 0.492(13) 1 calc R U P D 1
H44C H 1.0820 0.8379 0.5244 0.107 Uiso 0.492(13) 1 calc R U P D 1
C45 C 1.0215(7) 0.7132(9) 0.4761(4) 0.051(3) Uani 0.492(13) 1 d . . P D 1
H45A H 1.0152 0.6612 0.4858 0.062 Uiso 0.492(13) 1 calc R U P D 1
H45B H 1.0809 0.7235 0.4825 0.062 Uiso 0.492(13) 1 calc R U P D 1
C43A C 1.0111(6) 0.6901(7) 0.5314(6) 0.065(4) Uani 0.508(13) 1 d . . P D 2
H43C H 1.0698 0.6923 0.5492 0.078 Uiso 0.508(13) 1 calc R U P D 2
H43D H 1.0044 0.6506 0.5063 0.078 Uiso 0.508(13) 1 calc R U P D 2
C44A C 1.0116(9) 0.8241(8) 0.5378(6) 0.074(4) Uani 0.508(13) 1 d . . P D 2
H44D H 0.9844 0.8226 0.5646 0.111 Uiso 0.508(13) 1 calc R U P D 2
H44E H 0.9966 0.8700 0.5190 0.111 Uiso 0.508(13) 1 calc R U P D 2
H44F H 1.0711 0.8225 0.5514 0.111 Uiso 0.508(13) 1 calc R U P D 2
C45A C 1.0176(7) 0.7696(12) 0.4624(6) 0.078(5) Uani 0.508(13) 1 d . . P D 2
H45C H 1.0088 0.8216 0.4508 0.093 Uiso 0.508(13) 1 calc R U P D 2
H45D H 1.0775 0.7610 0.4723 0.093 Uiso 0.508(13) 1 calc R U P D 2
C46 C 0.9826(3) 0.7212(5) 0.4213(2) 0.074(2) Uani 1 1 d . . . . .
H46A H 0.9979 0.7695 0.4094 0.089 Uiso 0.492(13) 1 calc R U P D 1
H46B H 1.0018 0.6810 0.4030 0.089 Uiso 0.492(13) 1 calc R U P D 1
H46C H 1.0067 0.6710 0.4278 0.089 Uiso 0.508(13) 1 calc R U P D 2
H46D H 0.9955 0.7407 0.3913 0.089 Uiso 0.508(13) 1 calc R U P D 2
C47 C 0.8454(3) 0.6796(3) 0.37755(17) 0.0415(11) Uani 1 1 d . . . . .
C48 C 0.8772(4) 0.6402(4) 0.3385(2) 0.0703(7) Uani 1 1 d . . . . .
C49 C 0.8758(4) 0.6776(4) 0.2941(2) 0.0703(7) Uani 1 1 d . . . . .
C50 C 0.9055(4) 0.6414(4) 0.2586(2) 0.0703(7) Uani 1 1 d . . . . .
H50 H 0.9036 0.6659 0.2285 0.084 Uiso 1 1 calc R U . . .
C51 C 0.9376(4) 0.5707(4) 0.2662(2) 0.0703(7) Uani 1 1 d . . . . .
C52 C 0.9395(4) 0.5344(4) 0.3100(2) 0.0703(7) Uani 1 1 d . . . . .
H52 H 0.9619 0.4858 0.3152 0.084 Uiso 1 1 calc R U . . .
C53 C 0.9094(4) 0.5679(4) 0.3465(2) 0.0703(7) Uani 1 1 d . . . . .
C54 C 0.8426(5) 0.7563(4) 0.2859(3) 0.089(2) Uani 1 1 d . . . . .
H54A H 0.7851 0.7569 0.2872 0.134 Uiso 1 1 calc R U . . .
H54B H 0.8464 0.7739 0.2536 0.134 Uiso 1 1 calc R U . . .
H54C H 0.8748 0.7889 0.3114 0.134 Uiso 1 1 calc R U . . .
C55 C 0.9716(4) 0.5309(4) 0.2266(2) 0.0703(7) Uani 1 1 d . . . . .
H55A H 0.9262 0.5081 0.2021 0.105 Uiso 1 1 calc R U . . .
H55B H 1.0107 0.4925 0.2422 0.105 Uiso 1 1 calc R U . . .
H55C H 0.9992 0.5672 0.2104 0.105 Uiso 1 1 calc R U . . .
C56 C 0.9127(4) 0.5272(3) 0.3938(2) 0.0646(16) Uani 1 1 d . . . . .
H56A H 0.9525 0.5514 0.4209 0.097 Uiso 1 1 calc R U . . .
H56B H 0.9294 0.4756 0.3909 0.097 Uiso 1 1 calc R U . . .
H56C H 0.8584 0.5280 0.4004 0.097 Uiso 1 1 calc R U . . .
C57 C 0.692(2) 0.9757(18) 0.5377(8) 0.0703(17) Uani 0.427(17) 1 d . . P E 1
H57A H 0.6426 0.9625 0.5121 0.105 Uiso 0.427(17) 1 calc R U P E 1
H57B H 0.7063 1.0275 0.5335 0.105 Uiso 0.427(17) 1 calc R U P E 1
H57C H 0.6812 0.9694 0.5700 0.105 Uiso 0.427(17) 1 calc R U P E 1
C58 C 0.8696(12) 0.9861(11) 0.5563(8) 0.0703(17) Uani 0.427(17) 1 d . . P E 1
H58A H 0.9219 0.9600 0.5608 0.105 Uiso 0.427(17) 1 calc R U P E 1
H58B H 0.8660 1.0078 0.5875 0.105 Uiso 0.427(17) 1 calc R U P E 1
H58C H 0.8659 1.0256 0.5319 0.105 Uiso 0.427(17) 1 calc R U P E 1
C59 C 0.7879(14) 0.8392(11) 0.5754(8) 0.0703(17) Uani 0.427(17) 1 d . . P E 1
H59A H 0.7367 0.8109 0.5684 0.105 Uiso 0.427(17) 1 calc R U P E 1
H59B H 0.7999 0.8587 0.6089 0.105 Uiso 0.427(17) 1 calc R U P E 1
H59C H 0.8328 0.8068 0.5720 0.105 Uiso 0.427(17) 1 calc R U P E 1
C57A C 0.6825(15) 0.9778(13) 0.5255(6) 0.0703(17) Uani 0.573(17) 1 d . . P E 2
H57D H 0.6875 1.0209 0.5053 0.105 Uiso 0.573(17) 1 calc R U P E 2
H57E H 0.6787 0.9948 0.5579 0.105 Uiso 0.573(17) 1 calc R U P E 2
H57F H 0.6330 0.9498 0.5097 0.105 Uiso 0.573(17) 1 calc R U P E 2
C58A C 0.8679(9) 0.9602(8) 0.5749(6) 0.0703(17) Uani 0.573(17) 1 d . . P E 2
H58D H 0.8585 0.9650 0.6076 0.105 Uiso 0.573(17) 1 calc R U P E 2
H58E H 0.8759 1.0095 0.5622 0.105 Uiso 0.573(17) 1 calc R U P E 2
H58F H 0.9170 0.9299 0.5769 0.105 Uiso 0.573(17) 1 calc R U P E 2
C59A C 0.7503(10) 0.8283(8) 0.5686(6) 0.0703(17) Uani 0.573(17) 1 d . . P E 2
H59D H 0.7049 0.8008 0.5472 0.105 Uiso 0.573(17) 1 calc R U P E 2
H59E H 0.7341 0.8454 0.5978 0.105 Uiso 0.573(17) 1 calc R U P E 2
H59F H 0.7983 0.7958 0.5786 0.105 Uiso 0.573(17) 1 calc R U P E 2
C60 C 0.8826(11) 1.0024(10) 0.4466(7) 0.093(2) Uani 0.498(11) 1 d . . P F 1
H60A H 0.8731 1.0389 0.4703 0.139 Uiso 0.498(11) 1 calc R U P F 1
H60B H 0.8901 1.0282 0.4175 0.139 Uiso 0.498(11) 1 calc R U P F 1
H60C H 0.9318 0.9735 0.4615 0.139 Uiso 0.498(11) 1 calc R U P F 1
C61 C 0.6999(12) 1.0048(10) 0.4092(8) 0.093(2) Uani 0.498(11) 1 d . . P F 1
H61A H 0.6486 0.9765 0.4024 0.139 Uiso 0.498(11) 1 calc R U P F 1
H61B H 0.7034 1.0319 0.3797 0.139 Uiso 0.498(11) 1 calc R U P F 1
H61C H 0.7013 1.0400 0.4359 0.139 Uiso 0.498(11) 1 calc R U P F 1
C62 C 0.7424(13) 0.8827(9) 0.3675(7) 0.093(2) Uani 0.498(11) 1 d . . P F 1
H62A H 0.7662 0.8328 0.3699 0.139 Uiso 0.498(11) 1 calc R U P F 1
H62B H 0.7539 0.9088 0.3396 0.139 Uiso 0.498(11) 1 calc R U P F 1
H62C H 0.6830 0.8790 0.3630 0.139 Uiso 0.498(11) 1 calc R U P F 1
C60A C 0.9003(10) 0.9642(10) 0.4256(7) 0.093(2) Uani 0.502(11) 1 d . . P F 2
H60D H 0.9338 0.9747 0.4587 0.139 Uiso 0.502(11) 1 calc R U P F 2
H60E H 0.8982 1.0083 0.4050 0.139 Uiso 0.502(11) 1 calc R U P F 2
H60F H 0.9246 0.9228 0.4116 0.139 Uiso 0.502(11) 1 calc R U P F 2
C61A C 0.7321(12) 1.0281(10) 0.4208(8) 0.093(2) Uani 0.502(11) 1 d . . P F 2
H61D H 0.6781 1.0196 0.4266 0.139 Uiso 0.502(11) 1 calc R U P F 2
H61E H 0.7255 1.0470 0.3874 0.139 Uiso 0.502(11) 1 calc R U P F 2
H61F H 0.7623 1.0645 0.4444 0.139 Uiso 0.502(11) 1 calc R U P F 2
C62A C 0.7967(13) 0.8806(9) 0.3772(7) 0.093(2) Uani 0.502(11) 1 d . . P F 2
H62D H 0.8436 0.8468 0.3871 0.139 Uiso 0.502(11) 1 calc R U P F 2
H62E H 0.8034 0.9120 0.3501 0.139 Uiso 0.502(11) 1 calc R U P F 2
H62F H 0.7461 0.8516 0.3664 0.139 Uiso 0.502(11) 1 calc R U P F 2
C63 C 0.7335(16) 0.6930(17) 0.7743(13) 0.158(6) Uani 0.25 1 d DG . P G 1
H63 H 0.7880 0.6982 0.7713 0.190 Uiso 0.25 1 calc R U P G 1
C64 C 0.719(2) 0.6564(14) 0.8152(11) 0.158(6) Uani 0.25 1 d G . P G 1
H64 H 0.7633 0.6369 0.8398 0.190 Uiso 0.25 1 calc R U P G 1
C65 C 0.638(3) 0.6487(13) 0.8197(11) 0.158(6) Uani 0.25 1 d G . P G 1
H65 H 0.6282 0.6240 0.8473 0.190 Uiso 0.25 1 calc R U P G 1
C66 C 0.5724(18) 0.6776(15) 0.7833(14) 0.158(6) Uani 0.25 1 d G . P G 1
H66 H 0.5179 0.6724 0.7864 0.190 Uiso 0.25 1 calc R U P G 1
C67 C 0.5871(17) 0.7142(17) 0.7424(12) 0.158(6) Uani 0.25 1 d DG . P G 1
H67 H 0.5426 0.7337 0.7178 0.190 Uiso 0.25 1 calc R U P G 1
C68 C 0.668(2) 0.7219(18) 0.7380(11) 0.158(6) Uani 0.25 1 d G . P G 1
C69 C 0.685(3) 0.7958(18) 0.6967(14) 0.158(6) Uani 0.25 1 d D . P G 1
H69A H 0.6814 0.7749 0.6642 0.238 Uiso 0.25 1 calc R U P G 1
H69B H 0.7394 0.8174 0.7099 0.238 Uiso 0.25 1 calc R U P G 1
H69C H 0.6431 0.8343 0.6941 0.238 Uiso 0.25 1 calc R U P G 1
C63A C 0.7427(19) 0.6993(18) 0.7669(13) 0.158(6) Uani 0.25 1 d DG . P H 2
H63A H 0.7756 0.7258 0.7499 0.190 Uiso 0.25 1 calc R U P H 2
C64A C 0.7795(16) 0.6501(17) 0.8047(12) 0.158(6) Uani 0.25 1 d G . P H 2
H64A H 0.8372 0.6431 0.8133 0.190 Uiso 0.25 1 calc R U P H 2
C65A C 0.731(2) 0.6110(14) 0.8299(10) 0.158(6) Uani 0.25 1 d G . P H 2
H65A H 0.7557 0.5777 0.8555 0.190 Uiso 0.25 1 calc R U P H 2
C66A C 0.645(2) 0.6212(14) 0.8173(11) 0.158(6) Uani 0.25 1 d G . P H 2
H66A H 0.6126 0.5948 0.8343 0.190 Uiso 0.25 1 calc R U P H 2
C67A C 0.6088(16) 0.6705(17) 0.7794(12) 0.158(6) Uani 0.25 1 d DG . P H 2
H67A H 0.5510 0.6774 0.7709 0.190 Uiso 0.25 1 calc R U P H 2
C68A C 0.657(2) 0.7096(17) 0.7543(11) 0.158(6) Uani 0.25 1 d G . P H 2
C69A C 0.608(3) 0.7599(19) 0.7019(13) 0.158(6) Uani 0.25 1 d D . P H 2
H69D H 0.6084 0.7309 0.6725 0.238 Uiso 0.25 1 calc R U P H 2
H69E H 0.6375 0.8068 0.7011 0.238 Uiso 0.25 1 calc R U P H 2
H69F H 0.5517 0.7704 0.7026 0.238 Uiso 0.25 1 calc R U P H 2


_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 N4 2.398(4) . ?
La1 O4 2.472(3) . ?
La1 N3 2.502(5) . ?
La1 O2 2.509(3) . ?
La1 N1 2.530(4) . ?
La1 O1 2.749(3) . ?
La1 C16 2.916(6) . ?
La1 C1 3.081(5) . ?
La1 Si1 3.5156(18) . ?
La1 Si2 3.5388(18) . ?
La2 N8 2.397(4) . ?
La2 O1 2.468(3) . ?
La2 N5 2.497(4) . ?
La2 O3 2.507(3) . ?
La2 N7 2.524(4) . ?
La2 O4 2.761(3) . ?
La2 C32 2.925(5) . ?
La2 C47 3.077(5) . ?
La2 Si3 3.5230(15) . ?
La2 Si4 3.5389(16) . ?
Si1 N4 1.722(6) . ?
Si1 C26 1.877(9) . ?
Si1 C27 1.878(11) . ?
Si1 C28 1.882(7) . ?
Si1 C27A 2.00(3) . ?
Si2 N4 1.683(6) . ?
Si2 C30A 1.80(3) . ?
Si2 C31 1.866(8) . ?
Si2 C29 1.875(10) . ?
Si2 C30 1.976(17) . ?
Si3 N8 1.700(5) . ?
Si3 C62A 1.776(18) . ?
Si3 C61A 1.869(18) . ?
Si3 C60 1.876(17) . ?
Si3 C61 1.899(19) . ?
Si3 C60A 1.904(16) . ?
Si3 C62 1.95(2) . ?
Si4 N8 1.710(5) . ?
Si4 C59 1.77(2) . ?
Si4 C57 1.83(3) . ?
Si4 C58A 1.842(13) . ?
Si4 C57A 1.92(2) . ?
Si4 C59A 1.954(15) . ?
Si4 C58 1.971(19) . ?
O1 C1 1.305(5) . ?
O2 C16 1.292(6) . ?
O3 C32 1.289(5) . ?
O4 C47 1.302(5) . ?
N1 C1 1.289(7) . ?
N1 C11 1.469(6) . ?
N2 C13 1.431(17) . ?
N2 C12A 1.446(11) . ?
N2 C14A 1.451(13) . ?
N2 C13A 1.460(12) . ?
N2 C14 1.465(19) . ?
N2 C12 1.487(19) . ?
N3 C16 1.301(7) . ?
N3 C15 1.460(7) . ?
N5 C32 1.302(6) . ?
N5 C42 1.448(6) . ?
N6 C44A 1.400(14) . ?
N6 C45 1.447(12) . ?
N6 C45A 1.461(15) . ?
N6 C43A 1.470(13) . ?
N6 C43 1.482(12) . ?
N6 C44 1.511(14) . ?
N7 C47 1.285(6) . ?
N7 C46 1.474(6) . ?
C1 C2 1.500(7) . ?
C2 C7 1.400(8) . ?
C2 C3 1.405(7) . ?
C3 C4 1.388(9) . ?
C3 C8 1.525(9) . ?
C4 C5 1.371(10) . ?
C4 H4 0.9400 . ?
C5 C6 1.378(9) . ?
C5 C9 1.520(9) . ?
C6 C7 1.382(7) . ?
C6 H6 0.9400 . ?
C7 C10 1.506(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
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 C12 1.438(17) . ?
C11 C12A 1.497(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 C15 1.543(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C12A H12C 0.9800 . ?
C12A H12D 0.9800 . ?
C13A H13D 0.9700 . ?
C13A H13E 0.9700 . ?
C13A H13F 0.9700 . ?
C14A C15 1.496(12) . ?
C14A H14C 0.9800 . ?
C14A H14D 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C16 C17 1.503(7) . ?
C17 C22 1.394(7) . ?
C17 C18 1.404(7) . ?
C18 C19 1.391(9) . ?
C18 C23 1.505(9) . ?
C19 C20 1.371(9) . ?
C19 H19 0.9400 . ?
C20 C21 1.379(8) . ?
C20 C24 1.513(9) . ?
C21 C22 1.381(7) . ?
C21 H21 0.9400 . ?
C22 C25 1.507(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A H27E 0.9700 . ?
C27A H27F 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 . ?
C30A H30D 0.9700 . ?
C30A H30E 0.9700 . ?
C30A H30F 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 C33 1.501(7) . ?
C33 C34 1.388(7) . ?
C33 C38 1.392(7) . ?
C34 C35 1.396(8) . ?
C34 C39 1.513(8) . ?
C35 C36 1.381(10) . ?
C35 H35 0.9400 . ?
C36 C37 1.369(10) . ?
C36 C40 1.505(8) . ?
C37 C38 1.387(7) . ?
C37 H37 0.9400 . ?
C38 C41 1.507(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 C43 1.485(13) . ?
C42 C43A 1.490(14) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 H42D 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 C46 1.508(13) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C43A H43C 0.9800 . ?
C43A H43D 0.9800 . ?
C44A H44D 0.9700 . ?
C44A H44E 0.9700 . ?
C44A H44F 0.9700 . ?
C45A C46 1.436(15) . ?
C45A H45C 0.9800 . ?
C45A H45D 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 H46D 0.9800 . ?
C47 C48 1.503(8) . ?
C48 C53 1.393(9) . ?
C48 C49 1.402(9) . ?
C49 C50 1.378(8) . ?
C49 C54 1.506(9) . ?
C50 C51 1.364(9) . ?
C50 H50 0.9400 . ?
C51 C52 1.378(9) . ?
C51 C55 1.539(8) . ?
C52 C53 1.384(8) . ?
C52 H52 0.9400 . ?
C53 C56 1.495(9) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C57A H57D 0.9700 . ?
C57A H57E 0.9700 . ?
C57A H57F 0.9700 . ?
C58A H58D 0.9700 . ?
C58A H58E 0.9700 . ?
C58A H58F 0.9700 . ?
C59A H59D 0.9700 . ?
C59A H59E 0.9700 . ?
C59A H59F 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?
C60A H60D 0.9700 . ?
C60A H60E 0.9700 . ?
C60A H60F 0.9700 . ?
C61A H61D 0.9700 . ?
C61A H61E 0.9700 . ?
C61A H61F 0.9700 . ?
C62A H62D 0.9700 . ?
C62A H62E 0.9700 . ?
C62A H62F 0.9700 . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C63 H63 0.9400 . ?
C64 C65 1.3900 . ?
C64 H64 0.9400 . ?
C65 C66 1.3900 . ?
C65 H65 0.9400 . ?
C66 C67 1.3900 . ?
C66 H66 0.9400 . ?
C67 C68 1.3900 . ?
C67 H67 0.9400 . ?
C68 C69 1.82(3) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C63A C64A 1.3900 . ?
C63A C68A 1.3900 . ?
C63A H63A 0.9400 . ?
C64A C65A 1.3900 . ?
C64A H64A 0.9400 . ?
C65A C66A 1.3900 . ?
C65A H65A 0.9400 . ?
C66A C67A 1.3900 . ?
C66A H66A 0.9400 . ?
C67A C68A 1.3900 . ?
C67A H67A 0.9400 . ?
C68A C69A 1.73(3) . ?
C69A H69D 0.9700 . ?
C69A H69E 0.9700 . ?
C69A H69F 0.9700 . ?

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
N4 La1 O4 95.88(13) . . ?
N4 La1 N3 107.92(18) . . ?
O4 La1 N3 126.57(13) . . ?
N4 La1 O2 127.23(16) . . ?
O4 La1 O2 75.17(11) . . ?
N3 La1 O2 52.18(13) . . ?
N4 La1 N1 116.68(17) . . ?
O4 La1 N1 115.98(13) . . ?
N3 La1 N1 95.11(16) . . ?
O2 La1 N1 113.68(14) . . ?
N4 La1 O1 123.71(16) . . ?
O4 La1 O1 67.00(10) . . ?
N3 La1 O1 125.68(13) . . ?
O2 La1 O1 100.74(10) . . ?
N1 La1 O1 48.98(12) . . ?
N4 La1 C16 123.79(18) . . ?
O4 La1 C16 101.37(13) . . ?
N3 La1 C16 26.40(14) . . ?
O2 La1 C16 26.21(12) . . ?
N1 La1 C16 102.63(15) . . ?
O1 La1 C16 112.27(12) . . ?
N4 La1 C1 125.20(17) . . ?
O4 La1 C1 92.00(12) . . ?
N3 La1 C1 109.97(14) . . ?
O2 La1 C1 107.23(12) . . ?
N1 La1 C1 24.08(13) . . ?
O1 La1 C1 25.03(11) . . ?
C16 La1 C1 107.29(13) . . ?
N4 La1 Si1 26.09(15) . . ?
O4 La1 Si1 95.28(8) . . ?
N3 La1 Si1 87.87(12) . . ?
O2 La1 Si1 101.77(9) . . ?
N1 La1 Si1 137.12(11) . . ?
O1 La1 Si1 146.43(8) . . ?
C16 La1 Si1 98.72(11) . . ?
C1 La1 Si1 151.01(10) . . ?
N4 La1 Si2 24.53(15) . . ?
O4 La1 Si2 95.33(8) . . ?
N3 La1 Si2 125.16(12) . . ?
O2 La1 Si2 150.56(9) . . ?
N1 La1 Si2 95.59(12) . . ?
O1 La1 Si2 100.88(8) . . ?
C16 La1 Si2 146.55(11) . . ?
C1 La1 Si2 100.80(10) . . ?
Si1 La1 Si2 50.62(7) . . ?
N8 La2 O1 96.65(12) . . ?
N8 La2 N5 115.07(16) . . ?
O1 La2 N5 124.54(12) . . ?
N8 La2 O3 127.90(14) . . ?
O1 La2 O3 72.47(10) . . ?
N5 La2 O3 52.08(12) . . ?
N8 La2 N7 111.46(16) . . ?
O1 La2 N7 115.32(12) . . ?
N5 La2 N7 94.61(15) . . ?
O3 La2 N7 119.31(15) . . ?
N8 La2 O4 124.25(13) . . ?
O1 La2 O4 66.87(10) . . ?
N5 La2 O4 117.80(13) . . ?
O3 La2 O4 98.61(11) . . ?
N7 La2 O4 48.91(12) . . ?
N8 La2 C32 127.81(15) . . ?
O1 La2 C32 98.39(12) . . ?
N5 La2 C32 26.31(13) . . ?
O3 La2 C32 26.01(11) . . ?
N7 La2 C32 106.31(15) . . ?
O4 La2 C32 107.60(12) . . ?
N8 La2 C47 122.38(14) . . ?
O1 La2 C47 91.85(12) . . ?
N5 La2 C47 105.55(14) . . ?
O3 La2 C47 109.03(13) . . ?
N7 La2 C47 24.03(13) . . ?
O4 La2 C47 25.03(11) . . ?
C32 La2 C47 106.74(13) . . ?
N8 La2 Si3 25.32(12) . . ?
O1 La2 Si3 93.78(8) . . ?
N5 La2 Si3 133.50(11) . . ?
O3 La2 Si3 150.17(9) . . ?
N7 La2 Si3 90.44(13) . . ?
O4 La2 Si3 99.96(7) . . ?
C32 La2 Si3 152.38(10) . . ?
C47 La2 Si3 97.49(10) . . ?
N8 La2 Si4 25.24(12) . . ?
O1 La2 Si4 98.65(8) . . ?
N5 La2 Si4 94.30(12) . . ?
O3 La2 Si4 104.27(9) . . ?
N7 La2 Si4 130.45(12) . . ?
O4 La2 Si4 147.73(7) . . ?
C32 La2 Si4 102.87(10) . . ?
C47 La2 Si4 146.70(10) . . ?
Si3 La2 Si4 50.56(4) . . ?
N4 Si1 C26 109.9(3) . . ?
N4 Si1 C27 117.2(6) . . ?
C26 Si1 C27 100.4(7) . . ?
N4 Si1 C28 112.8(4) . . ?
C26 Si1 C28 107.0(4) . . ?
C27 Si1 C28 108.4(5) . . ?
N4 Si1 C27A 97.4(14) . . ?
C26 Si1 C27A 130.0(15) . . ?
C28 Si1 C27A 99.2(13) . . ?
N4 Si1 La1 37.77(16) . . ?
C26 Si1 La1 73.6(2) . . ?
C27 Si1 La1 115.4(4) . . ?
C28 Si1 La1 135.4(3) . . ?
C27A Si1 La1 114.4(12) . . ?
N4 Si2 C30A 130.7(14) . . ?
N4 Si2 C31 116.5(3) . . ?
C30A Si2 C31 98.2(13) . . ?
N4 Si2 C29 109.0(3) . . ?
C30A Si2 C29 92.4(14) . . ?
C31 Si2 C29 105.8(5) . . ?
N4 Si2 C30 106.0(7) . . ?
C31 Si2 C30 106.3(6) . . ?
C29 Si2 C30 113.4(8) . . ?
N4 Si2 La1 36.28(17) . . ?
C30A Si2 La1 136.0(12) . . ?
C31 Si2 La1 125.6(3) . . ?
C29 Si2 La1 72.8(3) . . ?
C30 Si2 La1 124.5(6) . . ?
N8 Si3 C62A 109.1(5) . . ?
N8 Si3 C61A 117.5(6) . . ?
C62A Si3 C61A 122.7(9) . . ?
N8 Si3 C60 109.9(5) . . ?
N8 Si3 C61 113.1(6) . . ?
C60 Si3 C61 103.3(7) . . ?
N8 Si3 C60A 114.6(5) . . ?
C62A Si3 C60A 82.0(10) . . ?
C61A Si3 C60A 105.5(7) . . ?
N8 Si3 C62 107.7(5) . . ?
C60 Si3 C62 132.6(9) . . ?
C61 Si3 C62 87.1(9) . . ?
N8 Si3 La2 37.08(15) . . ?
C62A Si3 La2 72.0(5) . . ?
C61A Si3 La2 145.4(6) . . ?
C60 Si3 La2 123.6(5) . . ?
C61 Si3 La2 129.4(5) . . ?
C60A Si3 La2 107.7(5) . . ?
C62 Si3 La2 75.5(5) . . ?
N8 Si4 C59 109.7(6) . . ?
N8 Si4 C57 121.4(7) . . ?
C59 Si4 C57 110.2(11) . . ?
N8 Si4 C58A 118.9(5) . . ?
N8 Si4 C57A 111.4(5) . . ?
C58A Si4 C57A 109.4(8) . . ?
N8 Si4 C59A 106.6(5) . . ?
C58A Si4 C59A 106.4(5) . . ?
C57A Si4 C59A 102.8(9) . . ?
N8 Si4 C58 106.3(6) . . ?
C59 Si4 C58 109.6(7) . . ?
C57 Si4 C58 98.6(12) . . ?
N8 Si4 La2 36.70(14) . . ?
C59 Si4 La2 73.2(6) . . ?
C57 Si4 La2 134.7(9) . . ?
C58A Si4 La2 122.6(4) . . ?
C57A Si4 La2 127.6(6) . . ?
C59A Si4 La2 70.8(4) . . ?
C58 Si4 La2 123.5(6) . . ?
C1 O1 La2 147.8(3) . . ?
C1 O1 La1 91.9(3) . . ?
La2 O1 La1 110.26(11) . . ?
C16 O2 La1 94.8(3) . . ?
C32 O3 La2 95.4(3) . . ?
C47 O4 La1 153.5(3) . . ?
C47 O4 La2 91.2(3) . . ?
La1 O4 La2 109.76(11) . . ?
C1 N1 C11 123.0(5) . . ?
C1 N1 La1 102.7(3) . . ?
C11 N1 La1 134.0(4) . . ?
C12A N2 C14A 112.5(8) . . ?
C12A N2 C13A 111.5(8) . . ?
C14A N2 C13A 108.3(7) . . ?
C13 N2 C14 111.2(11) . . ?
C13 N2 C12 108.3(11) . . ?
C14 N2 C12 107.6(11) . . ?
C16 N3 C15 123.2(5) . . ?
C16 N3 La1 94.8(3) . . ?
C15 N3 La1 137.0(4) . . ?
Si2 N4 Si1 124.7(3) . . ?
Si2 N4 La1 119.2(3) . . ?
Si1 N4 La1 116.1(3) . . ?
C32 N5 C42 124.7(4) . . ?
C32 N5 La2 95.5(3) . . ?
C42 N5 La2 137.3(3) . . ?
C44A N6 C45A 109.9(10) . . ?
C44A N6 C43A 113.1(9) . . ?
C45A N6 C43A 111.0(10) . . ?
C45 N6 C43 112.7(8) . . ?
C45 N6 C44 109.0(8) . . ?
C43 N6 C44 105.2(9) . . ?
C47 N7 C46 122.4(5) . . ?
C47 N7 La2 102.8(3) . . ?
C46 N7 La2 133.8(3) . . ?
Si3 N8 Si4 124.3(3) . . ?
Si3 N8 La2 117.6(2) . . ?
Si4 N8 La2 118.1(2) . . ?
N1 C1 O1 115.9(4) . . ?
N1 C1 C2 125.0(4) . . ?
O1 C1 C2 119.1(4) . . ?
N1 C1 La1 53.2(3) . . ?
O1 C1 La1 63.1(2) . . ?
C2 C1 La1 174.5(3) . . ?
C7 C2 C3 119.6(5) . . ?
C7 C2 C1 120.6(4) . . ?
C3 C2 C1 119.7(5) . . ?
C4 C3 C2 118.4(6) . . ?
C4 C3 C8 121.2(6) . . ?
C2 C3 C8 120.4(6) . . ?
C5 C4 C3 122.6(6) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C6 118.1(6) . . ?
C4 C5 C9 121.6(7) . . ?
C6 C5 C9 120.4(8) . . ?
C5 C6 C7 122.1(6) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C2 119.2(5) . . ?
C6 C7 C10 119.6(5) . . ?
C2 C7 C10 121.2(5) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 112.0(8) . . ?
N1 C11 C12A 107.8(6) . . ?
C12 C11 H11A 109.2 . . ?
N1 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
N1 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N1 C11 H11C 110.2 . . ?
C12A C11 H11C 110.2 . . ?
N1 C11 H11D 110.2 . . ?
C12A C11 H11D 110.2 . . ?
H11C C11 H11D 108.5 . . ?
C11 C12 N2 115.1(12) . . ?
C11 C12 H12A 108.5 . . ?
N2 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
N2 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 110.9(11) . . ?
N2 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N2 C12A C11 114.0(9) . . ?
N2 C12A H12C 108.7 . . ?
C11 C12A H12C 108.7 . . ?
N2 C12A H12D 108.7 . . ?
C11 C12A H12D 108.7 . . ?
H12C C12A H12D 107.6 . . ?
N2 C13A H13D 109.5 . . ?
N2 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
N2 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
N2 C14A C15 114.4(7) . . ?
N2 C14A H14C 108.7 . . ?
C15 C14A H14C 108.7 . . ?
N2 C14A H14D 108.7 . . ?
C15 C14A H14D 108.7 . . ?
H14C C14A H14D 107.6 . . ?
N3 C15 C14A 107.7(6) . . ?
N3 C15 C14 106.7(8) . . ?
N3 C15 H15A 110.4 . . ?
C14 C15 H15A 110.4 . . ?
N3 C15 H15B 110.4 . . ?
C14 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
N3 C15 H15C 110.2 . . ?
C14A C15 H15C 110.2 . . ?
N3 C15 H15D 110.2 . . ?
C14A C15 H15D 110.2 . . ?
H15C C15 H15D 108.5 . . ?
O2 C16 N3 116.4(5) . . ?
O2 C16 C17 118.5(5) . . ?
N3 C16 C17 125.1(5) . . ?
O2 C16 La1 59.0(3) . . ?
N3 C16 La1 58.8(3) . . ?
C17 C16 La1 167.9(3) . . ?
C22 C17 C18 120.2(5) . . ?
C22 C17 C16 119.7(5) . . ?
C18 C17 C16 120.1(5) . . ?
C19 C18 C17 117.9(6) . . ?
C19 C18 C23 122.1(6) . . ?
C17 C18 C23 120.0(6) . . ?
C20 C19 C18 122.7(6) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C19 C20 C21 118.2(6) . . ?
C19 C20 C24 120.4(6) . . ?
C21 C20 C24 121.4(6) . . ?
C20 C21 C22 121.9(5) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 119.2(5) . . ?
C21 C22 C25 120.4(5) . . ?
C17 C22 C25 120.4(5) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C27A H27D 109.5 . . ?
Si1 C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
Si1 C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C30A H30D 109.5 . . ?
Si2 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
Si2 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C32 N5 116.0(4) . . ?
O3 C32 C33 118.8(4) . . ?
N5 C32 C33 125.2(4) . . ?
O3 C32 La2 58.6(2) . . ?
N5 C32 La2 58.2(3) . . ?
C33 C32 La2 170.9(3) . . ?
C34 C33 C38 120.8(5) . . ?
C34 C33 C32 119.2(5) . . ?
C38 C33 C32 119.9(4) . . ?
C33 C34 C35 117.8(6) . . ?
C33 C34 C39 121.4(5) . . ?
C35 C34 C39 120.8(5) . . ?
C36 C35 C34 122.4(6) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C37 C36 C35 118.2(6) . . ?
C37 C36 C40 120.7(8) . . ?
C35 C36 C40 121.1(7) . . ?
C36 C37 C38 121.8(6) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C33 119.0(5) . . ?
C37 C38 C41 119.5(5) . . ?
C33 C38 C41 121.4(5) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C42 C43 108.1(6) . . ?
N5 C42 C43A 106.4(6) . . ?
N5 C42 H42A 110.1 . . ?
C43 C42 H42A 110.1 . . ?
N5 C42 H42B 110.1 . . ?
C43 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
N5 C42 H42C 110.4 . . ?
C43A C42 H42C 110.4 . . ?
N5 C42 H42D 110.4 . . ?
C43A C42 H42D 110.4 . . ?
H42C C42 H42D 108.6 . . ?
N6 C43 C42 112.3(8) . . ?
N6 C43 H43A 109.1 . . ?
C42 C43 H43A 109.1 . . ?
N6 C43 H43B 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.9 . . ?
N6 C44 H44A 109.5 . . ?
N6 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N6 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N6 C45 C46 114.0(9) . . ?
N6 C45 H45A 108.8 . . ?
C46 C45 H45A 108.8 . . ?
N6 C45 H45B 108.8 . . ?
C46 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
N6 C43A C42 112.7(8) . . ?
N6 C43A H43C 109.1 . . ?
C42 C43A H43C 109.1 . . ?
N6 C43A H43D 109.1 . . ?
C42 C43A H43D 109.1 . . ?
H43C C43A H43D 107.8 . . ?
N6 C44A H44D 109.5 . . ?
N6 C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
N6 C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C46 C45A N6 117.5(11) . . ?
C46 C45A H45C 107.9 . . ?
N6 C45A H45C 107.9 . . ?
C46 C45A H45D 107.9 . . ?
N6 C45A H45D 107.9 . . ?
H45C C45A H45D 107.2 . . ?
C45A C46 N7 110.0(7) . . ?
N7 C46 C45 107.7(6) . . ?
N7 C46 H46A 110.2 . . ?
C45 C46 H46A 110.2 . . ?
N7 C46 H46B 110.2 . . ?
C45 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
C45A C46 H46C 109.7 . . ?
N7 C46 H46C 109.7 . . ?
C45A C46 H46D 109.7 . . ?
N7 C46 H46D 109.7 . . ?
H46C C46 H46D 108.2 . . ?
N7 C47 O4 116.4(4) . . ?
N7 C47 C48 123.5(5) . . ?
O4 C47 C48 120.1(5) . . ?
N7 C47 La2 53.1(2) . . ?
O4 C47 La2 63.8(2) . . ?
C48 C47 La2 173.4(4) . . ?
C53 C48 C49 120.0(6) . . ?
C53 C48 C47 120.7(6) . . ?
C49 C48 C47 119.3(6) . . ?
C50 C49 C48 119.1(7) . . ?
C50 C49 C54 120.9(6) . . ?
C48 C49 C54 120.0(6) . . ?
C51 C50 C49 121.4(6) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C50 C51 C52 119.3(6) . . ?
C50 C51 C55 121.2(6) . . ?
C52 C51 C55 119.5(6) . . ?
C51 C52 C53 121.5(7) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C52 C53 C48 118.7(6) . . ?
C52 C53 C56 120.2(6) . . ?
C48 C53 C56 121.1(6) . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si4 C57 H57A 109.5 . . ?
Si4 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si4 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si4 C58 H58A 109.5 . . ?
Si4 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si4 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si4 C59 H59A 109.5 . . ?
Si4 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si4 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si4 C57A H57D 109.5 . . ?
Si4 C57A H57E 109.5 . . ?
H57D C57A H57E 109.5 . . ?
Si4 C57A H57F 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
Si4 C58A H58D 109.5 . . ?
Si4 C58A H58E 109.5 . . ?
H58D C58A H58E 109.5 . . ?
Si4 C58A H58F 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
Si4 C59A H59D 109.5 . . ?
Si4 C59A H59E 109.5 . . ?
H59D C59A H59E 109.5 . . ?
Si4 C59A H59F 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
Si3 C60 H60A 109.5 . . ?
Si3 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si3 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si3 C61 H61A 109.5 . . ?
Si3 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si3 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si3 C62 H62A 109.5 . . ?
Si3 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si3 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si3 C60A H60D 109.5 . . ?
Si3 C60A H60E 109.5 . . ?
H60D C60A H60E 109.5 . . ?
Si3 C60A H60F 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
Si3 C61A H61D 109.5 . . ?
Si3 C61A H61E 109.5 . . ?
H61D C61A H61E 109.5 . . ?
Si3 C61A H61F 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
Si3 C62A H62D 109.5 . . ?
Si3 C62A H62E 109.5 . . ?
H62D C62A H62E 109.5 . . ?
Si3 C62A H62F 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 H63 120.0 . . ?
C68 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 C63 120.0 . . ?
C67 C68 C69 116.2(17) . . ?
C63 C68 C69 120.4(18) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C64A C63A C68A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C68A C63A H63A 120.0 . . ?
C63A C64A C65A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
C67A C66A H66A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C67A C68A C63A 120.0 . . ?
C67A C68A C69A 118.4(19) . . ?
C63A C68A C69A 120.9(18) . . ?
C68A C69A H69D 109.5 . . ?
C68A C69A H69E 109.5 . . ?
H69D C69A H69E 109.5 . . ?
C68A C69A H69F 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?

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
C30A Si2 N4 Si1 64.5(17) . . . . ?
C31 Si2 N4 Si1 -65.2(6) . . . . ?
C29 Si2 N4 Si1 175.3(5) . . . . ?
C30 Si2 N4 Si1 52.9(7) . . . . ?
La1 Si2 N4 Si1 -180.0(5) . . . . ?
C30A Si2 N4 La1 -115.5(17) . . . . ?
C31 Si2 N4 La1 114.8(5) . . . . ?
C29 Si2 N4 La1 -4.7(5) . . . . ?
C30 Si2 N4 La1 -127.1(6) . . . . ?
C26 Si1 N4 Si2 163.4(4) . . . . ?
C27 Si1 N4 Si2 -82.9(7) . . . . ?
C28 Si1 N4 Si2 44.0(5) . . . . ?
C27A Si1 N4 Si2 -59.2(14) . . . . ?
La1 Si1 N4 Si2 180.0(5) . . . . ?
C26 Si1 N4 La1 -16.6(4) . . . . ?
C27 Si1 N4 La1 97.2(7) . . . . ?
C28 Si1 N4 La1 -135.9(4) . . . . ?
C27A Si1 N4 La1 120.8(14) . . . . ?
C62A Si3 N8 Si4 -178.3(7) . . . . ?
C61A Si3 N8 Si4 -32.7(8) . . . . ?
C60 Si3 N8 Si4 59.3(7) . . . . ?
C61 Si3 N8 Si4 -55.6(8) . . . . ?
C60A Si3 N8 Si4 91.9(8) . . . . ?
C62 Si3 N8 Si4 -150.1(7) . . . . ?
La2 Si3 N8 Si4 179.0(5) . . . . ?
C62A Si3 N8 La2 2.8(7) . . . . ?
C61A Si3 N8 La2 148.3(7) . . . . ?
C60 Si3 N8 La2 -119.7(7) . . . . ?
C61 Si3 N8 La2 125.4(7) . . . . ?
C60A Si3 N8 La2 -87.1(7) . . . . ?
C62 Si3 N8 La2 30.9(7) . . . . ?
C59 Si4 N8 Si3 -172.7(8) . . . . ?
C57 Si4 N8 Si3 56.9(13) . . . . ?
C58A Si4 N8 Si3 -72.3(7) . . . . ?
C57A Si4 N8 Si3 56.2(9) . . . . ?
C59A Si4 N8 Si3 167.6(6) . . . . ?
C58 Si4 N8 Si3 -54.3(7) . . . . ?
La2 Si4 N8 Si3 -179.0(5) . . . . ?
C59 Si4 N8 La2 6.3(8) . . . . ?
C57 Si4 N8 La2 -124.1(13) . . . . ?
C58A Si4 N8 La2 106.7(6) . . . . ?
C57A Si4 N8 La2 -124.8(8) . . . . ?
C59A Si4 N8 La2 -13.4(6) . . . . ?
C58 Si4 N8 La2 124.7(7) . . . . ?
C11 N1 C1 O1 -177.5(5) . . . . ?
La1 N1 C1 O1 7.9(5) . . . . ?
C11 N1 C1 C2 1.1(9) . . . . ?
La1 N1 C1 C2 -173.5(4) . . . . ?
C11 N1 C1 La1 174.6(7) . . . . ?
La2 O1 C1 N1 -141.7(5) . . . . ?
La1 O1 C1 N1 -7.1(5) . . . . ?
La2 O1 C1 C2 39.6(8) . . . . ?
La1 O1 C1 C2 174.2(4) . . . . ?
La2 O1 C1 La1 -134.6(6) . . . . ?
N1 C1 C2 C7 76.7(7) . . . . ?
O1 C1 C2 C7 -104.7(6) . . . . ?
N1 C1 C2 C3 -101.4(6) . . . . ?
O1 C1 C2 C3 77.1(6) . . . . ?
C7 C2 C3 C4 0.8(8) . . . . ?
C1 C2 C3 C4 179.0(5) . . . . ?
C7 C2 C3 C8 -178.1(5) . . . . ?
C1 C2 C3 C8 0.0(8) . . . . ?
C2 C3 C4 C5 1.8(10) . . . . ?
C8 C3 C4 C5 -179.2(7) . . . . ?
C3 C4 C5 C6 -2.8(10) . . . . ?
C3 C4 C5 C9 178.4(7) . . . . ?
C4 C5 C6 C7 1.2(10) . . . . ?
C9 C5 C6 C7 180.0(6) . . . . ?
C5 C6 C7 C2 1.3(8) . . . . ?
C5 C6 C7 C10 -178.1(5) . . . . ?
C3 C2 C7 C6 -2.4(8) . . . . ?
C1 C2 C7 C6 179.5(5) . . . . ?
C3 C2 C7 C10 177.1(5) . . . . ?
C1 C2 C7 C10 -1.0(7) . . . . ?
C1 N1 C11 C12 164.4(11) . . . . ?
La1 N1 C11 C12 -22.9(13) . . . . ?
C1 N1 C11 C12A -149.7(7) . . . . ?
La1 N1 C11 C12A 23.0(10) . . . . ?
N1 C11 C12 N2 41.8(17) . . . . ?
C13 N2 C12 C11 -165.5(13) . . . . ?
C14 N2 C12 C11 74.2(15) . . . . ?
C13 N2 C14 C15 77.7(13) . . . . ?
C12 N2 C14 C15 -163.8(10) . . . . ?
C14A N2 C12A C11 164.7(8) . . . . ?
C13A N2 C12A C11 -73.5(10) . . . . ?
N1 C11 C12A N2 -50.9(10) . . . . ?
C12A N2 C14A C15 -69.1(10) . . . . ?
C13A N2 C14A C15 167.3(8) . . . . ?
C16 N3 C15 C14A 171.0(7) . . . . ?
La1 N3 C15 C14A 22.8(9) . . . . ?
C16 N3 C15 C14 123.4(9) . . . . ?
La1 N3 C15 C14 -24.8(10) . . . . ?
N2 C14A C15 N3 -45.2(10) . . . . ?
N2 C14 C15 N3 50.2(12) . . . . ?
La1 O2 C16 N3 13.6(5) . . . . ?
La1 O2 C16 C17 -166.4(4) . . . . ?
C15 N3 C16 O2 -172.5(5) . . . . ?
La1 N3 C16 O2 -13.6(5) . . . . ?
C15 N3 C16 C17 7.4(9) . . . . ?
La1 N3 C16 C17 166.3(4) . . . . ?
C15 N3 C16 La1 -158.9(6) . . . . ?
O2 C16 C17 C22 82.9(6) . . . . ?
N3 C16 C17 C22 -97.1(6) . . . . ?
La1 C16 C17 C22 8(2) . . . . ?
O2 C16 C17 C18 -96.0(6) . . . . ?
N3 C16 C17 C18 84.1(7) . . . . ?
La1 C16 C17 C18 -170.9(14) . . . . ?
C22 C17 C18 C19 -0.5(8) . . . . ?
C16 C17 C18 C19 178.4(5) . . . . ?
C22 C17 C18 C23 -179.5(6) . . . . ?
C16 C17 C18 C23 -0.6(9) . . . . ?
C17 C18 C19 C20 0.1(10) . . . . ?
C23 C18 C19 C20 179.1(6) . . . . ?
C18 C19 C20 C21 -0.3(9) . . . . ?
C18 C19 C20 C24 179.0(6) . . . . ?
C19 C20 C21 C22 1.0(8) . . . . ?
C24 C20 C21 C22 -178.3(5) . . . . ?
C20 C21 C22 C17 -1.4(8) . . . . ?
C20 C21 C22 C25 178.9(5) . . . . ?
C18 C17 C22 C21 1.2(8) . . . . ?
C16 C17 C22 C21 -177.7(5) . . . . ?
C18 C17 C22 C25 -179.1(5) . . . . ?
C16 C17 C22 C25 2.0(7) . . . . ?
La2 O3 C32 N5 10.0(5) . . . . ?
La2 O3 C32 C33 -169.9(4) . . . . ?
C42 N5 C32 O3 -174.7(5) . . . . ?
La2 N5 C32 O3 -10.0(5) . . . . ?
C42 N5 C32 C33 5.2(9) . . . . ?
La2 N5 C32 C33 169.8(4) . . . . ?
C42 N5 C32 La2 -164.7(7) . . . . ?
O3 C32 C33 C34 -83.3(6) . . . . ?
N5 C32 C33 C34 96.8(6) . . . . ?
O3 C32 C33 C38 92.9(6) . . . . ?
N5 C32 C33 C38 -87.0(6) . . . . ?
C38 C33 C34 C35 2.1(7) . . . . ?
C32 C33 C34 C35 178.3(5) . . . . ?
C38 C33 C34 C39 -176.3(5) . . . . ?
C32 C33 C34 C39 -0.1(7) . . . . ?
C33 C34 C35 C36 -2.0(9) . . . . ?
C39 C34 C35 C36 176.3(6) . . . . ?
C34 C35 C36 C37 0.5(10) . . . . ?
C34 C35 C36 C40 -179.9(6) . . . . ?
C35 C36 C37 C38 1.0(9) . . . . ?
C40 C36 C37 C38 -178.6(5) . . . . ?
C36 C37 C38 C33 -0.9(8) . . . . ?
C36 C37 C38 C41 -179.3(5) . . . . ?
C34 C33 C38 C37 -0.7(7) . . . . ?
C32 C33 C38 C37 -176.8(4) . . . . ?
C34 C33 C38 C41 177.7(5) . . . . ?
C32 C33 C38 C41 1.5(7) . . . . ?
C32 N5 C42 C43 -175.0(7) . . . . ?
La2 N5 C42 C43 27.8(10) . . . . ?
C32 N5 C42 C43A 136.0(8) . . . . ?
La2 N5 C42 C43A -21.2(10) . . . . ?
C45 N6 C43 C42 -72.4(11) . . . . ?
C44 N6 C43 C42 169.0(9) . . . . ?
N5 C42 C43 N6 -46.6(11) . . . . ?
C43 N6 C45 C46 163.2(9) . . . . ?
C44 N6 C45 C46 -80.4(13) . . . . ?
C44A N6 C43A C42 72.7(12) . . . . ?
C45A N6 C43A C42 -163.2(9) . . . . ?
N5 C42 C43A N6 49.8(11) . . . . ?
C44A N6 C45A C46 -165.9(13) . . . . ?
C43A N6 C45A C46 68.2(15) . . . . ?
N6 C45A C46 N7 42.8(17) . . . . ?
C47 N7 C46 C45A 176.9(11) . . . . ?
La2 N7 C46 C45A -16.7(13) . . . . ?
C47 N7 C46 C45 -138.0(8) . . . . ?
La2 N7 C46 C45 28.4(11) . . . . ?
N6 C45 C46 N7 -50.1(12) . . . . ?
C46 N7 C47 O4 178.5(5) . . . . ?
La2 N7 C47 O4 8.5(5) . . . . ?
C46 N7 C47 C48 -3.0(9) . . . . ?
La2 N7 C47 C48 -173.1(5) . . . . ?
C46 N7 C47 La2 170.0(7) . . . . ?
La1 O4 C47 N7 -150.8(5) . . . . ?
La2 O4 C47 N7 -7.6(5) . . . . ?
La1 O4 C47 C48 30.7(9) . . . . ?
La2 O4 C47 C48 173.9(5) . . . . ?
La1 O4 C47 La2 -143.2(6) . . . . ?
N7 C47 C48 C53 85.2(8) . . . . ?
O4 C47 C48 C53 -96.4(7) . . . . ?
N7 C47 C48 C49 -93.5(7) . . . . ?
O4 C47 C48 C49 84.9(7) . . . . ?
C53 C48 C49 C50 0.9(10) . . . . ?
C47 C48 C49 C50 179.6(6) . . . . ?
C53 C48 C49 C54 -178.8(7) . . . . ?
C47 C48 C49 C54 -0.1(10) . . . . ?
C48 C49 C50 C51 -1.3(10) . . . . ?
C54 C49 C50 C51 178.4(7) . . . . ?
C49 C50 C51 C52 0.7(10) . . . . ?
C49 C50 C51 C55 -179.3(6) . . . . ?
C50 C51 C52 C53 0.3(10) . . . . ?
C55 C51 C52 C53 -179.7(6) . . . . ?
C51 C52 C53 C48 -0.6(10) . . . . ?
C51 C52 C53 C56 -179.7(6) . . . . ?
C49 C48 C53 C52 0.1(10) . . . . ?
C47 C48 C53 C52 -178.6(6) . . . . ?
C49 C48 C53 C56 179.1(6) . . . . ?
C47 C48 C53 C56 0.5(10) . . . . ?
C68 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C63 0.0 . . . . ?
C66 C67 C68 C69 -160(2) . . . . ?
C64 C63 C68 C67 0.0 . . . . ?
C64 C63 C68 C69 159(2) . . . . ?
C68A C63A C64A C65A 0.0 . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
C64A C65A C66A C67A 0.0 . . . . ?
C65A C66A C67A C68A 0.0 . . . . ?
C66A C67A C68A C63A 0.0 . . . . ?
C66A C67A C68A C69A 171(2) . . . . ?
C64A C63A C68A C67A 0.0 . . . . ?
C64A C63A C68A C69A -171(2) . . . . ?

_refine_diff_density_max         1.458
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.094

