# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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_2
_audit_block_doi                 10.5517/cc1462p3
_database_code_depnum_ccdc_archive 'CCDC 1048534'
_audit_update_record             
;
2015-03-25 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C40 H77 Li N5 O Si6 Y'

_chemical_formula_weight         908.46



loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source














C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_symmetry_cell_setting           Orthorhombic

_symmetry_space_group_name_H-M   Pbca



loop_

_symmetry_equiv_pos_as_xyz








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



_cell_length_a                   15.5295(8)

_cell_length_b                   23.5505(12)

_cell_length_c                   33.0018(18)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                90.00

_cell_volume                     12069.7(11)

_cell_formula_units_Z            8

_cell_measurement_temperature    293(2)

_cell_measurement_reflns_used    9913

_cell_measurement_theta_min      2.26

_cell_measurement_theta_max      21.08



_exptl_crystal_description       block

_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.16

_exptl_crystal_size_mid          0.15

_exptl_crystal_size_min          0.12

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.000

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             3888

_exptl_absorpt_coefficient_mu    1.114

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.8419

_exptl_absorpt_correction_T_max  0.8780

_exptl_absorpt_process_details   ?



_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  'CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            101453

_diffrn_reflns_av_R_equivalents  0.1617

_diffrn_reflns_av_unetI/netI     0.1269

_diffrn_reflns_limit_h_min       -20

_diffrn_reflns_limit_h_max       20

_diffrn_reflns_limit_k_min       -30

_diffrn_reflns_limit_k_max       30

_diffrn_reflns_limit_l_min       -39

_diffrn_reflns_limit_l_max       42

_diffrn_reflns_theta_min         1.69

_diffrn_reflns_theta_max         27.50

_reflns_number_total             13849

_reflns_number_gt                6341

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'



_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)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         13849

_refine_ls_number_parameters     509

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.1428

_refine_ls_R_factor_gt           0.0564

_refine_ls_wR_factor_ref         0.1193

_refine_ls_wR_factor_gt          0.1075

_refine_ls_goodness_of_fit_ref   1.069

_refine_ls_restrained_S_all      1.069

_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



































































































































C1 C 0.0826(2) 0.41027(14) -0.03176(11) 0.0428(9) Uani 1 1 d . . .
Li1 Li 0.1903(4) 0.3408(3) 0.0248(2) 0.0585(19) Uani 1 1 d . . .
N1 N 0.09336(16) 0.39169(11) 0.00533(9) 0.0398(7) Uani 1 1 d . . .
O1 O 0.11835(14) 0.35591(10) 0.08192(7) 0.0512(6) Uani 1 1 d . . .
Si1 Si 0.36049(6) 0.26843(4) 0.04085(3) 0.0459(3) Uani 1 1 d . . .
Y1 Y 0.22097(2) 0.325899(14) 0.120005(10) 0.03950(10) Uani 1 1 d . . .
C2 C 0.0062(2) 0.43680(16) -0.04477(12) 0.0565(11) Uani 1 1 d . . .
H2 H 0.0014 0.4515 -0.0708 0.068 Uiso 1 1 calc R . .
N2 N 0.21850(19) 0.37073(12) -0.05145(8) 0.0443(7) Uani 1 1 d . . .
Si2 Si 0.18267(6) 0.22330(5) 0.04975(3) 0.0478(3) Uani 1 1 d . . .
C3 C -0.0606(2) 0.44042(16) -0.01816(13) 0.0591(11) Uani 1 1 d . . .
H3 H -0.1118 0.4575 -0.0263 0.071 Uiso 1 1 calc R . .
N3 N 0.25819(15) 0.27517(11) 0.06168(7) 0.0378(7) Uani 1 1 d . . .
Si3 Si 0.22005(8) 0.21967(5) 0.19646(3) 0.0615(3) Uani 1 1 d . . .
C4 C -0.0536(2) 0.41917(15) 0.02075(12) 0.0469(10) Uani 1 1 d . . .
N4 N 0.18336(17) 0.28400(13) 0.17896(8) 0.0506(8) Uani 1 1 d . . .
Si4 Si 0.10823(8) 0.32074(5) 0.20682(3) 0.0655(3) Uani 1 1 d . . .
C5 C -0.1216(2) 0.41883(18) 0.04900(14) 0.0678(12) Uani 1 1 d . . .
H5 H -0.1752 0.4336 0.0421 0.081 Uiso 1 1 calc R . .
N5 N 0.29714(15) 0.40588(11) 0.12860(8) 0.0417(7) Uani 1 1 d . . .
Si5 Si 0.38663(7) 0.39408(5) 0.15805(3) 0.0541(3) Uani 1 1 d . . .
C6 C -0.1080(3) 0.3970(2) 0.08563(14) 0.0763(13) Uani 1 1 d . . .
H6 H -0.1535 0.3964 0.1040 0.092 Uiso 1 1 calc R . .
Si6 Si 0.27511(7) 0.47259(4) 0.11019(3) 0.0506(3) Uani 1 1 d . . .
C7 C -0.0290(2) 0.37524(18) 0.09769(12) 0.0674(12) Uani 1 1 d . . .
H7 H -0.0226 0.3605 0.1237 0.081 Uiso 1 1 calc R . .
C8 C 0.0397(2) 0.37529(15) 0.07164(11) 0.0469(10) Uani 1 1 d . . .
C9 C 0.0264(2) 0.39620(14) 0.03209(11) 0.0406(9) Uani 1 1 d . . .
C10 C 0.1533(2) 0.39990(16) -0.06034(11) 0.0506(10) Uani 1 1 d . . .
H10 H 0.1497 0.4156 -0.0862 0.061 Uiso 1 1 calc R . .
C11 C 0.2788(2) 0.36024(15) -0.08404(10) 0.0466(9) Uani 1 1 d . . .
C12 C 0.2615(3) 0.31960(18) -0.11248(11) 0.0605(11) Uani 1 1 d . . .
C13 C 0.3230(3) 0.3105(2) -0.14271(13) 0.0776(14) Uani 1 1 d . . .
H13 H 0.3133 0.2826 -0.1621 0.093 Uiso 1 1 calc R . .
C14 C 0.3970(3) 0.3417(2) -0.14435(14) 0.0827(15) Uani 1 1 d . . .
H14 H 0.4361 0.3359 -0.1653 0.099 Uiso 1 1 calc R . .
C15 C 0.4134(2) 0.3812(2) -0.11539(14) 0.0702(12) Uani 1 1 d . . .
H15 H 0.4650 0.4012 -0.1162 0.084 Uiso 1 1 calc R . .
C16 C 0.3549(2) 0.39225(17) -0.08468(11) 0.0540(10) Uani 1 1 d . . .
C17 C 0.1795(3) 0.2844(2) -0.11285(13) 0.0794(14) Uani 1 1 d . . .
H17 H 0.1498 0.2914 -0.0871 0.095 Uiso 1 1 calc R . .
C18 C 0.1944(4) 0.2206(2) -0.11590(15) 0.122(2) Uani 1 1 d . . .
H18A H 0.2157 0.2115 -0.1424 0.184 Uiso 1 1 calc R . .
H18B H 0.1410 0.2010 -0.1113 0.184 Uiso 1 1 calc R . .
H18C H 0.2357 0.2091 -0.0959 0.184 Uiso 1 1 calc R . .
C19 C 0.1191(3) 0.3037(2) -0.14685(14) 0.1062(18) Uani 1 1 d . . .
H19A H 0.1010 0.3421 -0.1419 0.159 Uiso 1 1 calc R . .
H19B H 0.0696 0.2793 -0.1477 0.159 Uiso 1 1 calc R . .
H19C H 0.1488 0.3019 -0.1723 0.159 Uiso 1 1 calc R . .
C20 C 0.3719(3) 0.4360(2) -0.05285(13) 0.0741(13) Uani 1 1 d . . .
H20 H 0.3392 0.4250 -0.0287 0.089 Uiso 1 1 calc R . .
C21 C 0.4682(3) 0.4398(2) -0.04041(13) 0.1089(19) Uani 1 1 d . . .
H21A H 0.4915 0.4023 -0.0377 0.163 Uiso 1 1 calc R . .
H21B H 0.4730 0.4595 -0.0150 0.163 Uiso 1 1 calc R . .
H21C H 0.4997 0.4601 -0.0608 0.163 Uiso 1 1 calc R . .
C22 C 0.3397(3) 0.4946(2) -0.06594(15) 0.1130(19) Uani 1 1 d . . .
H22A H 0.3669 0.5051 -0.0910 0.170 Uiso 1 1 calc R . .
H22B H 0.3537 0.5220 -0.0454 0.170 Uiso 1 1 calc R . .
H22C H 0.2784 0.4934 -0.0697 0.170 Uiso 1 1 calc R . .
C23 C 0.3602(2) 0.24949(17) -0.01487(10) 0.0664(12) Uani 1 1 d . . .
H23A H 0.3335 0.2131 -0.0185 0.100 Uiso 1 1 calc R . .
H23B H 0.4183 0.2481 -0.0247 0.100 Uiso 1 1 calc R . .
H23C H 0.3286 0.2777 -0.0297 0.100 Uiso 1 1 calc R . .
C24 C 0.4294(2) 0.21317(16) 0.06621(11) 0.0615(11) Uani 1 1 d . . .
H24A H 0.4333 0.2213 0.0947 0.092 Uiso 1 1 calc R . .
H24B H 0.4860 0.2137 0.0545 0.092 Uiso 1 1 calc R . .
H24C H 0.4041 0.1764 0.0624 0.092 Uiso 1 1 calc R . .
C25 C 0.4167(2) 0.33773(15) 0.04467(13) 0.0696(13) Uani 1 1 d . . .
H25A H 0.3976 0.3622 0.0232 0.104 Uiso 1 1 calc R . .
H25B H 0.4777 0.3319 0.0424 0.104 Uiso 1 1 calc R . .
H25C H 0.4038 0.3549 0.0703 0.104 Uiso 1 1 calc R . .
C26 C 0.2261(3) 0.14968(16) 0.04280(13) 0.0724(12) Uani 1 1 d . . .
H26A H 0.2644 0.1490 0.0200 0.109 Uiso 1 1 calc R . .
H26B H 0.1793 0.1238 0.0382 0.109 Uiso 1 1 calc R . .
H26C H 0.2569 0.1385 0.0667 0.109 Uiso 1 1 calc R . .
C27 C 0.0948(2) 0.21842(17) 0.08946(11) 0.0689(12) Uani 1 1 d . . .
H27A H 0.1204 0.2150 0.1158 0.103 Uiso 1 1 calc R . .
H27B H 0.0595 0.1858 0.0842 0.103 Uiso 1 1 calc R . .
H27C H 0.0599 0.2520 0.0885 0.103 Uiso 1 1 calc R . .
C28 C 0.1252(2) 0.24155(17) 0.00069(11) 0.0749(13) Uani 1 1 d . . .
H28A H 0.0866 0.2727 0.0052 0.112 Uiso 1 1 calc R . .
H28B H 0.0931 0.2092 -0.0085 0.112 Uiso 1 1 calc R . .
H28C H 0.1668 0.2520 -0.0195 0.112 Uiso 1 1 calc R . .
C29 C 0.2833(3) 0.18154(16) 0.15636(12) 0.0752(13) Uani 1 1 d . . .
H29A H 0.2466 0.1736 0.1336 0.113 Uiso 1 1 calc R . .
H29B H 0.3052 0.1466 0.1672 0.113 Uiso 1 1 calc R . .
H29C H 0.3305 0.2050 0.1477 0.113 Uiso 1 1 calc R . .
C30 C 0.1328(3) 0.16855(18) 0.21138(14) 0.0947(16) Uani 1 1 d . . .
H30A H 0.0979 0.1852 0.2323 0.142 Uiso 1 1 calc R . .
H30B H 0.1583 0.1341 0.2213 0.142 Uiso 1 1 calc R . .
H30C H 0.0976 0.1602 0.1882 0.142 Uiso 1 1 calc R . .
C31 C 0.2920(3) 0.2279(2) 0.24216(12) 0.0937(16) Uani 1 1 d . . .
H31A H 0.3120 0.1912 0.2506 0.141 Uiso 1 1 calc R . .
H31B H 0.2601 0.2452 0.2638 0.141 Uiso 1 1 calc R . .
H31C H 0.3403 0.2514 0.2353 0.141 Uiso 1 1 calc R . .
C32 C 0.1051(3) 0.39560(16) 0.18939(12) 0.0719(13) Uani 1 1 d . . .
H32A H 0.1593 0.4135 0.1951 0.108 Uiso 1 1 calc R . .
H32B H 0.0599 0.4154 0.2033 0.108 Uiso 1 1 calc R . .
H32C H 0.0943 0.3966 0.1608 0.108 Uiso 1 1 calc R . .
C33 C -0.0055(3) 0.2914(2) 0.20125(15) 0.1092(18) Uani 1 1 d . . .
H33A H -0.0144 0.2793 0.1738 0.164 Uiso 1 1 calc R . .
H33B H -0.0464 0.3204 0.2080 0.164 Uiso 1 1 calc R . .
H33C H -0.0128 0.2596 0.2192 0.164 Uiso 1 1 calc R . .
C34 C 0.1328(3) 0.3261(2) 0.26317(12) 0.1116(19) Uani 1 1 d . . .
H34A H 0.1245 0.2897 0.2757 0.167 Uiso 1 1 calc R . .
H34B H 0.0948 0.3533 0.2754 0.167 Uiso 1 1 calc R . .
H34C H 0.1913 0.3381 0.2669 0.167 Uiso 1 1 calc R . .
C35 C 0.4905(2) 0.42373(18) 0.13846(13) 0.0858(14) Uani 1 1 d . . .
H35A H 0.4925 0.4196 0.1095 0.129 Uiso 1 1 calc R . .
H35B H 0.5378 0.4036 0.1504 0.129 Uiso 1 1 calc R . .
H35C H 0.4943 0.4632 0.1454 0.129 Uiso 1 1 calc R . .
C36 C 0.3739(3) 0.4170(2) 0.21200(12) 0.0979(16) Uani 1 1 d . . .
H36A H 0.3630 0.4571 0.2129 0.147 Uiso 1 1 calc R . .
H36B H 0.4256 0.4086 0.2267 0.147 Uiso 1 1 calc R . .
H36C H 0.3264 0.3970 0.2240 0.147 Uiso 1 1 calc R . .
C37 C 0.4042(2) 0.31536(16) 0.15994(12) 0.0714(13) Uani 1 1 d . . .
H37A H 0.3587 0.2979 0.1752 0.107 Uiso 1 1 calc R . .
H37B H 0.4584 0.3075 0.1727 0.107 Uiso 1 1 calc R . .
H37C H 0.4045 0.3004 0.1329 0.107 Uiso 1 1 calc R . .
C38 C 0.3395(3) 0.53156(17) 0.13392(14) 0.0965(16) Uani 1 1 d . . .
H38A H 0.3329 0.5302 0.1628 0.145 Uiso 1 1 calc R . .
H38B H 0.3192 0.5675 0.1240 0.145 Uiso 1 1 calc R . .
H38C H 0.3991 0.5271 0.1271 0.145 Uiso 1 1 calc R . .
C39 C 0.1607(2) 0.49629(17) 0.11621(12) 0.0777(13) Uani 1 1 d . . .
H39A H 0.1235 0.4714 0.1012 0.117 Uiso 1 1 calc R . .
H39B H 0.1547 0.5343 0.1061 0.117 Uiso 1 1 calc R . .
H39C H 0.1452 0.4953 0.1444 0.117 Uiso 1 1 calc R . .
C40 C 0.2948(3) 0.47522(18) 0.05417(11) 0.0844(14) Uani 1 1 d . . .
H40A H 0.3533 0.4645 0.0486 0.127 Uiso 1 1 calc R . .
H40B H 0.2849 0.5131 0.0445 0.127 Uiso 1 1 calc R . .
H40C H 0.2564 0.4495 0.0407 0.127 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








































































































































C1 N1 1.310(4) . ?
C1 C2 1.409(4) . ?
C1 C10 1.467(5) . ?
Li1 N1 2.029(6) . ?
Li1 O1 2.221(7) . ?
Li1 N3 2.232(7) . ?
Li1 N2 2.649(7) . ?
N1 C9 1.368(4) . ?
O1 C8 1.348(4) . ?
O1 Y1 2.149(2) . ?
Si1 N3 1.738(3) . ?
Si1 C25 1.855(4) . ?
Si1 C24 1.882(3) . ?
Si1 C23 1.892(4) . ?
Y1 N5 2.242(3) . ?
Y1 N4 2.259(3) . ?
Y1 N3 2.338(3) . ?
C2 C3 1.362(5) . ?
C2 H2 0.9300 . ?
N2 C10 1.259(4) . ?
N2 C11 1.448(4) . ?
Si2 N3 1.739(3) . ?
Si2 C26 1.875(4) . ?
Si2 C27 1.896(4) . ?
Si2 C28 1.898(4) . ?
C3 C4 1.383(5) . ?
C3 H3 0.9300 . ?
Si3 N4 1.718(3) . ?
Si3 C29 1.877(4) . ?
Si3 C30 1.878(4) . ?
Si3 C31 1.886(4) . ?
C4 C9 1.406(4) . ?
C4 C5 1.409(5) . ?
N4 Si4 1.719(3) . ?
Si4 C32 1.855(4) . ?
Si4 C34 1.903(4) . ?
Si4 C33 1.905(4) . ?
C5 C6 1.330(5) . ?
C5 H5 0.9300 . ?
N5 Si5 1.718(3) . ?
N5 Si6 1.719(3) . ?
Si5 C36 1.871(4) . ?
Si5 C35 1.872(4) . ?
Si5 C37 1.875(4) . ?
C6 C7 1.388(5) . ?
C6 H6 0.9300 . ?
Si6 C39 1.873(4) . ?
Si6 C40 1.875(4) . ?
Si6 C38 1.882(4) . ?
C7 C8 1.370(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.410(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(5) . ?
C11 C16 1.402(5) . ?
C12 C13 1.397(5) . ?
C12 C17 1.520(5) . ?
C13 C14 1.366(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.357(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(5) . ?
C15 H15 0.9300 . ?
C16 C20 1.494(5) . ?
C17 C18 1.523(6) . ?
C17 C19 1.532(6) . ?
C17 H17 0.9800 . ?
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 C22 1.530(6) . ?
C20 C21 1.554(5) . ?
C20 H20 0.9800 . ?
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 . ?
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 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?



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





































































































































































































































































N1 C1 C2 122.7(3) . . ?
N1 C1 C10 116.7(3) . . ?
C2 C1 C10 120.5(4) . . ?
N1 Li1 O1 78.5(2) . . ?
N1 Li1 N3 158.8(4) . . ?
O1 Li1 N3 83.4(2) . . ?
N1 Li1 N2 70.4(2) . . ?
O1 Li1 N2 147.9(3) . . ?
N3 Li1 N2 128.6(3) . . ?
C1 N1 C9 118.7(3) . . ?
C1 N1 Li1 126.0(3) . . ?
C9 N1 Li1 113.9(3) . . ?
C8 O1 Y1 158.6(2) . . ?
C8 O1 Li1 107.2(2) . . ?
Y1 O1 Li1 94.05(17) . . ?
N3 Si1 C25 108.82(15) . . ?
N3 Si1 C24 114.02(15) . . ?
C25 Si1 C24 108.10(18) . . ?
N3 Si1 C23 113.80(14) . . ?
C25 Si1 C23 105.95(18) . . ?
C24 Si1 C23 105.71(17) . . ?
O1 Y1 N5 100.89(9) . . ?
O1 Y1 N4 117.11(9) . . ?
N5 Y1 N4 113.23(10) . . ?
O1 Y1 N3 82.53(9) . . ?
N5 Y1 N3 113.77(9) . . ?
N4 Y1 N3 123.36(10) . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C10 N2 C11 116.2(3) . . ?
C10 N2 Li1 103.5(3) . . ?
C11 N2 Li1 140.1(3) . . ?
N3 Si2 C26 115.77(16) . . ?
N3 Si2 C27 111.82(15) . . ?
C26 Si2 C27 106.71(19) . . ?
N3 Si2 C28 110.56(15) . . ?
C26 Si2 C28 105.93(19) . . ?
C27 Si2 C28 105.36(17) . . ?
C2 C3 C4 121.1(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
Si1 N3 Si2 117.57(15) . . ?
Si1 N3 Li1 106.2(2) . . ?
Si2 N3 Li1 92.54(19) . . ?
Si1 N3 Y1 126.74(13) . . ?
Si2 N3 Y1 112.26(12) . . ?
Li1 N3 Y1 88.78(19) . . ?
N4 Si3 C29 111.00(16) . . ?
N4 Si3 C30 114.45(18) . . ?
C29 Si3 C30 104.8(2) . . ?
N4 Si3 C31 112.00(18) . . ?
C29 Si3 C31 107.6(2) . . ?
C30 Si3 C31 106.5(2) . . ?
C3 C4 C9 117.1(3) . . ?
C3 C4 C5 123.9(4) . . ?
C9 C4 C5 119.0(4) . . ?
Si3 N4 Si4 119.28(17) . . ?
Si3 N4 Y1 126.08(15) . . ?
Si4 N4 Y1 114.60(15) . . ?
N4 Si4 C32 109.31(16) . . ?
N4 Si4 C34 114.86(19) . . ?
C32 Si4 C34 104.2(2) . . ?
N4 Si4 C33 113.25(19) . . ?
C32 Si4 C33 106.9(2) . . ?
C34 Si4 C33 107.7(2) . . ?
C6 C5 C4 119.0(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
Si5 N5 Si6 120.58(16) . . ?
Si5 N5 Y1 111.24(13) . . ?
Si6 N5 Y1 128.18(13) . . ?
N5 Si5 C36 113.94(17) . . ?
N5 Si5 C35 116.15(17) . . ?
C36 Si5 C35 108.2(2) . . ?
N5 Si5 C37 107.24(16) . . ?
C36 Si5 C37 105.6(2) . . ?
C35 Si5 C37 104.76(19) . . ?
C5 C6 C7 122.9(4) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
N5 Si6 C39 115.05(16) . . ?
N5 Si6 C40 110.26(16) . . ?
C39 Si6 C40 104.47(19) . . ?
N5 Si6 C38 114.94(17) . . ?
C39 Si6 C38 103.88(19) . . ?
C40 Si6 C38 107.4(2) . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O1 C8 C7 123.2(4) . . ?
O1 C8 C9 118.9(3) . . ?
C7 C8 C9 117.9(3) . . ?
N1 C9 C4 122.0(3) . . ?
N1 C9 C8 117.4(3) . . ?
C4 C9 C8 120.6(3) . . ?
N2 C10 C1 122.9(3) . . ?
N2 C10 H10 118.6 . . ?
C1 C10 H10 118.6 . . ?
C12 C11 C16 122.1(4) . . ?
C12 C11 N2 120.2(3) . . ?
C16 C11 N2 117.7(3) . . ?
C11 C12 C13 117.6(4) . . ?
C11 C12 C17 123.5(4) . . ?
C13 C12 C17 118.9(4) . . ?
C14 C13 C12 121.4(4) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 121.4(4) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 117.6(4) . . ?
C15 C16 C20 121.9(4) . . ?
C11 C16 C20 120.6(3) . . ?
C12 C17 C18 114.3(4) . . ?
C12 C17 C19 110.9(4) . . ?
C18 C17 C19 109.7(4) . . ?
C12 C17 H17 107.2 . . ?
C18 C17 H17 107.2 . . ?
C19 C17 H17 107.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 C22 111.4(4) . . ?
C16 C20 C21 113.3(4) . . ?
C22 C20 C21 109.7(4) . . ?
C16 C20 H20 107.4 . . ?
C22 C20 H20 107.4 . . ?
C21 C20 H20 107.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si5 C35 H35A 109.5 . . ?
Si5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si5 C36 H36A 109.5 . . ?
Si5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si5 C37 H37A 109.5 . . ?
Si5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si6 C38 H38A 109.5 . . ?
Si6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si6 C39 H39A 109.5 . . ?
Si6 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si6 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si6 C40 H40A 109.5 . . ?
Si6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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





























































































































































C2 C1 N1 C9 2.6(5) . . . . ?
C10 C1 N1 C9 -174.6(3) . . . . ?
C2 C1 N1 Li1 168.2(3) . . . . ?
C10 C1 N1 Li1 -9.0(5) . . . . ?
O1 Li1 N1 C1 178.0(3) . . . . ?
N3 Li1 N1 C1 -149.9(9) . . . . ?
N2 Li1 N1 C1 6.3(3) . . . . ?
O1 Li1 N1 C9 -15.8(3) . . . . ?
N3 Li1 N1 C9 16.3(11) . . . . ?
N2 Li1 N1 C9 172.5(2) . . . . ?
N1 Li1 O1 C8 17.3(3) . . . . ?
N3 Li1 O1 C8 -151.5(2) . . . . ?
N2 Li1 O1 C8 32.0(6) . . . . ?
N1 Li1 O1 Y1 -164.92(17) . . . . ?
N3 Li1 O1 Y1 26.23(18) . . . . ?
N2 Li1 O1 Y1 -150.2(5) . . . . ?
C8 O1 Y1 N5 -98.0(6) . . . . ?
Li1 O1 Y1 N5 87.86(19) . . . . ?
C8 O1 Y1 N4 25.4(6) . . . . ?
Li1 O1 Y1 N4 -148.79(19) . . . . ?
C8 O1 Y1 N3 149.1(6) . . . . ?
Li1 O1 Y1 N3 -25.02(19) . . . . ?
N1 C1 C2 C3 -3.5(5) . . . . ?
C10 C1 C2 C3 173.6(3) . . . . ?
N1 Li1 N2 C10 -2.5(3) . . . . ?
O1 Li1 N2 C10 -17.8(6) . . . . ?
N3 Li1 N2 C10 166.7(4) . . . . ?
N1 Li1 N2 C11 -176.2(4) . . . . ?
O1 Li1 N2 C11 168.5(5) . . . . ?
N3 Li1 N2 C11 -7.0(6) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C25 Si1 N3 Si2 162.80(19) . . . . ?
C24 Si1 N3 Si2 -76.4(2) . . . . ?
C23 Si1 N3 Si2 44.9(2) . . . . ?
C25 Si1 N3 Li1 61.1(3) . . . . ?
C24 Si1 N3 Li1 -178.2(2) . . . . ?
C23 Si1 N3 Li1 -56.8(3) . . . . ?
C25 Si1 N3 Y1 -39.8(2) . . . . ?
C24 Si1 N3 Y1 80.9(2) . . . . ?
C23 Si1 N3 Y1 -157.73(17) . . . . ?
C26 Si2 N3 Si1 33.9(2) . . . . ?
C27 Si2 N3 Si1 156.36(18) . . . . ?
C28 Si2 N3 Si1 -86.6(2) . . . . ?
C26 Si2 N3 Li1 143.6(2) . . . . ?
C27 Si2 N3 Li1 -93.9(2) . . . . ?
C28 Si2 N3 Li1 23.2(2) . . . . ?
C26 Si2 N3 Y1 -126.66(17) . . . . ?
C27 Si2 N3 Y1 -4.2(2) . . . . ?
C28 Si2 N3 Y1 112.90(17) . . . . ?
N1 Li1 N3 Si1 176.4(9) . . . . ?
O1 Li1 N3 Si1 -152.01(17) . . . . ?
N2 Li1 N3 Si1 25.6(4) . . . . ?
N1 Li1 N3 Si2 56.7(10) . . . . ?
O1 Li1 N3 Si2 88.31(18) . . . . ?
N2 Li1 N3 Si2 -94.1(3) . . . . ?
N1 Li1 N3 Y1 -55.5(10) . . . . ?
O1 Li1 N3 Y1 -23.92(16) . . . . ?
N2 Li1 N3 Y1 153.7(3) . . . . ?
O1 Y1 N3 Si1 134.23(18) . . . . ?
N5 Y1 N3 Si1 35.6(2) . . . . ?
N4 Y1 N3 Si1 -108.13(17) . . . . ?
O1 Y1 N3 Si2 -67.42(13) . . . . ?
N5 Y1 N3 Si2 -166.07(12) . . . . ?
N4 Y1 N3 Si2 50.22(17) . . . . ?
O1 Y1 N3 Li1 24.82(18) . . . . ?
N5 Y1 N3 Li1 -73.83(19) . . . . ?
N4 Y1 N3 Li1 142.46(18) . . . . ?
C2 C3 C4 C9 2.9(5) . . . . ?
C2 C3 C4 C5 -176.5(4) . . . . ?
C29 Si3 N4 Si4 168.47(19) . . . . ?
C30 Si3 N4 Si4 50.1(3) . . . . ?
C31 Si3 N4 Si4 -71.2(2) . . . . ?
C29 Si3 N4 Y1 -9.2(2) . . . . ?
C30 Si3 N4 Y1 -127.6(2) . . . . ?
C31 Si3 N4 Y1 111.1(2) . . . . ?
O1 Y1 N4 Si3 130.16(17) . . . . ?
N5 Y1 N4 Si3 -113.05(18) . . . . ?
N3 Y1 N4 Si3 30.8(2) . . . . ?
O1 Y1 N4 Si4 -47.59(18) . . . . ?
N5 Y1 N4 Si4 69.20(17) . . . . ?
N3 Y1 N4 Si4 -146.92(13) . . . . ?
Si3 N4 Si4 C32 163.44(19) . . . . ?
Y1 N4 Si4 C32 -18.6(2) . . . . ?
Si3 N4 Si4 C34 46.8(3) . . . . ?
Y1 N4 Si4 C34 -135.3(2) . . . . ?
Si3 N4 Si4 C33 -77.5(3) . . . . ?
Y1 N4 Si4 C33 100.4(2) . . . . ?
C3 C4 C5 C6 179.6(4) . . . . ?
C9 C4 C5 C6 0.3(6) . . . . ?
O1 Y1 N5 Si5 -179.05(13) . . . . ?
N4 Y1 N5 Si5 54.97(16) . . . . ?
N3 Y1 N5 Si5 -92.49(14) . . . . ?
O1 Y1 N5 Si6 1.53(19) . . . . ?
N4 Y1 N5 Si6 -124.45(17) . . . . ?
N3 Y1 N5 Si6 88.09(18) . . . . ?
Si6 N5 Si5 C36 78.7(2) . . . . ?
Y1 N5 Si5 C36 -100.8(2) . . . . ?
Si6 N5 Si5 C35 -48.1(3) . . . . ?
Y1 N5 Si5 C35 132.40(18) . . . . ?
Si6 N5 Si5 C37 -164.85(18) . . . . ?
Y1 N5 Si5 C37 15.69(19) . . . . ?
C4 C5 C6 C7 1.1(7) . . . . ?
Si5 N5 Si6 C39 -133.8(2) . . . . ?
Y1 N5 Si6 C39 45.6(2) . . . . ?
Si5 N5 Si6 C40 108.4(2) . . . . ?
Y1 N5 Si6 C40 -72.2(2) . . . . ?
Si5 N5 Si6 C38 -13.2(3) . . . . ?
Y1 N5 Si6 C38 166.2(2) . . . . ?
C5 C6 C7 C8 -0.1(7) . . . . ?
Y1 O1 C8 C7 -11.4(9) . . . . ?
Li1 O1 C8 C7 162.5(4) . . . . ?
Y1 O1 C8 C9 169.3(4) . . . . ?
Li1 O1 C8 C9 -16.8(4) . . . . ?
C6 C7 C8 O1 178.5(4) . . . . ?
C6 C7 C8 C9 -2.2(6) . . . . ?
C1 N1 C9 C4 1.2(5) . . . . ?
Li1 N1 C9 C4 -166.1(3) . . . . ?
C1 N1 C9 C8 179.4(3) . . . . ?
Li1 N1 C9 C8 12.1(4) . . . . ?
C3 C4 C9 N1 -3.9(5) . . . . ?
C5 C4 C9 N1 175.5(3) . . . . ?
C3 C4 C9 C8 178.0(3) . . . . ?
C5 C4 C9 C8 -2.6(5) . . . . ?
O1 C8 C9 N1 4.7(5) . . . . ?
C7 C8 C9 N1 -174.7(3) . . . . ?
O1 C8 C9 C4 -177.1(3) . . . . ?
C7 C8 C9 C4 3.6(5) . . . . ?
C11 N2 C10 C1 174.7(3) . . . . ?
Li1 N2 C10 C1 -0.8(4) . . . . ?
N1 C1 C10 N2 5.7(5) . . . . ?
C2 C1 C10 N2 -171.6(3) . . . . ?
C10 N2 C11 C12 -78.3(4) . . . . ?
Li1 N2 C11 C12 94.9(5) . . . . ?
C10 N2 C11 C16 102.8(4) . . . . ?
Li1 N2 C11 C16 -84.0(5) . . . . ?
C16 C11 C12 C13 0.2(6) . . . . ?
N2 C11 C12 C13 -178.6(3) . . . . ?
C16 C11 C12 C17 -179.6(4) . . . . ?
N2 C11 C12 C17 1.6(6) . . . . ?
C11 C12 C13 C14 -1.2(7) . . . . ?
C17 C12 C13 C14 178.6(4) . . . . ?
C12 C13 C14 C15 2.3(7) . . . . ?
C13 C14 C15 C16 -2.5(7) . . . . ?
C14 C15 C16 C11 1.5(6) . . . . ?
C14 C15 C16 C20 -179.4(4) . . . . ?
C12 C11 C16 C15 -0.3(6) . . . . ?
N2 C11 C16 C15 178.5(3) . . . . ?
C12 C11 C16 C20 -179.4(4) . . . . ?
N2 C11 C16 C20 -0.6(5) . . . . ?
C11 C12 C17 C18 -129.1(4) . . . . ?
C13 C12 C17 C18 51.1(6) . . . . ?
C11 C12 C17 C19 106.2(5) . . . . ?
C13 C12 C17 C19 -73.6(5) . . . . ?
C15 C16 C20 C22 88.9(5) . . . . ?
C11 C16 C20 C22 -92.0(5) . . . . ?
C15 C16 C20 C21 -35.3(6) . . . . ?
C11 C16 C20 C21 143.7(4) . . . . ?


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.043 0.525 0.250 723 117 ' '
2 -0.051 0.025 0.250 722 116 ' '
3 -0.038 0.975 0.750 723 118 ' '
4 -0.051 0.475 0.750 722 118 ' '
5 0.129 0.382 0.455 33 3 ' '
6 0.129 0.118 0.955 33 2 ' '
7 0.371 0.882 0.455 34 3 ' '
8 0.371 0.618 0.955 34 2 ' '
9 0.629 0.382 0.045 32 3 ' '
10 0.629 0.118 0.545 33 3 ' '
11 0.871 0.882 0.045 33 3 ' '
12 0.871 0.618 0.545 33 3 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        27.50

_diffrn_measured_fraction_theta_full 0.998

_refine_diff_density_max         0.335

_refine_diff_density_min         -0.409

_refine_diff_density_rms         0.061

_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_130307b_0m
_audit_block_doi                 10.5517/cc1462q4
_database_code_depnum_ccdc_archive 'CCDC 1048535'
_audit_update_record             
;
2015-03-25 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H77 Er Li N5 O Si6'
_chemical_formula_weight         986.81

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'
Er Er -0.2586 4.9576 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   15.5306(10)
_cell_length_b                   23.5561(15)
_cell_length_c                   32.975(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12063.7(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9753
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.88

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4120
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8134
_exptl_absorpt_correction_T_max  0.8490
_exptl_absorpt_process_details   ?

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            99412
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         27.45
_reflns_number_total             13766
_reflns_number_gt                8477
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0553P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13766
_refine_ls_number_parameters     509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.006
_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
C1 C 0.5825(3) 0.08967(18) -0.03180(13) 0.0458(10) Uani 1 1 d . . .
Er1 Er 0.721184(12) 0.174360(8) 0.119761(5) 0.03880(7) Uani 1 1 d . . .
Li1 Li 0.6923(5) 0.1587(4) 0.0248(3) 0.059(2) Uani 1 1 d . . .
N1 N 0.5938(2) 0.10896(14) 0.00551(10) 0.0415(8) Uani 1 1 d . . .
O1 O 0.61922(19) 0.14455(14) 0.08155(9) 0.0582(8) Uani 1 1 d . . .
Si1 Si 0.77479(8) 0.02804(5) 0.11000(4) 0.0497(3) Uani 1 1 d . . .
C2 C 0.5063(3) 0.06308(19) -0.04446(15) 0.0562(12) Uani 1 1 d . . .
H2 H 0.5016 0.0485 -0.0706 0.067 Uiso 1 1 calc R . .
N2 N 0.7177(2) 0.12886(16) -0.05189(11) 0.0469(9) Uani 1 1 d . . .
Si2 Si 0.88636(8) 0.10656(6) 0.15818(4) 0.0536(3) Uani 1 1 d . . .
C3 C 0.4398(3) 0.05896(19) -0.01813(16) 0.0589(13) Uani 1 1 d . . .
H3 H 0.3888 0.0416 -0.0262 0.071 Uiso 1 1 calc R . .
N3 N 0.7964(2) 0.09472(14) 0.12862(10) 0.0426(9) Uani 1 1 d . . .
Si3 Si 0.60841(10) 0.17946(7) 0.20650(4) 0.0646(4) Uani 1 1 d . . .
C4 C 0.4474(3) 0.08042(18) 0.02068(15) 0.0499(11) Uani 1 1 d . . .
N4 N 0.6836(3) 0.21618(15) 0.17817(10) 0.0490(9) Uani 1 1 d . . .
Si4 Si 0.72076(10) 0.27995(6) 0.19603(4) 0.0594(4) Uani 1 1 d . . .
C5 C 0.3792(3) 0.0811(2) 0.04905(18) 0.0661(14) Uani 1 1 d . . .
H5 H 0.3259 0.0661 0.0420 0.079 Uiso 1 1 calc R . .
N5 N 0.7587(2) 0.22512(14) 0.06185(10) 0.0381(8) Uani 1 1 d . . .
Si5 Si 0.86068(8) 0.23176(5) 0.04084(4) 0.0447(3) Uani 1 1 d . . .
C6 C 0.3910(3) 0.1033(3) 0.08620(19) 0.0808(17) Uani 1 1 d . . .
H6 H 0.3451 0.1042 0.1043 0.097 Uiso 1 1 calc R . .
Si6 Si 0.68289(8) 0.27679(5) 0.04986(4) 0.0474(3) Uani 1 1 d . . .
C7 C 0.4715(3) 0.1254(2) 0.09837(16) 0.0723(16) Uani 1 1 d . . .
H7 H 0.4786 0.1404 0.1242 0.087 Uiso 1 1 calc R . .
C8 C 0.5399(3) 0.1245(2) 0.07138(15) 0.0546(12) Uani 1 1 d . . .
C9 C 0.5267(3) 0.10399(17) 0.03177(13) 0.0411(10) Uani 1 1 d . . .
C10 C 0.6523(3) 0.09939(18) -0.06071(14) 0.0487(11) Uani 1 1 d . . .
H10 H 0.6485 0.0834 -0.0864 0.058 Uiso 1 1 calc R . .
C11 C 0.7780(3) 0.13899(19) -0.08407(13) 0.0484(11) Uani 1 1 d . . .
C12 C 0.7616(4) 0.1804(2) -0.11286(15) 0.0634(14) Uani 1 1 d . . .
C13 C 0.8229(4) 0.1900(3) -0.14271(17) 0.0765(16) Uani 1 1 d . . .
H13 H 0.8131 0.2180 -0.1621 0.092 Uiso 1 1 calc R . .
C14 C 0.8959(4) 0.1598(3) -0.14421(17) 0.0829(18) Uani 1 1 d . . .
H14 H 0.9352 0.1663 -0.1650 0.100 Uiso 1 1 calc R . .
C15 C 0.9132(3) 0.1194(3) -0.11543(15) 0.0698(15) Uani 1 1 d . . .
H15 H 0.9651 0.0997 -0.1165 0.084 Uiso 1 1 calc R . .
C16 C 0.8543(3) 0.1072(2) -0.08442(14) 0.0550(12) Uani 1 1 d . . .
C17 C 0.6803(4) 0.2150(3) -0.11311(16) 0.0803(18) Uani 1 1 d . . .
H17 H 0.6506 0.2079 -0.0874 0.096 Uiso 1 1 calc R . .
C18 C 0.6206(4) 0.1958(3) -0.1471(2) 0.108(2) Uani 1 1 d . . .
H18A H 0.6512 0.1964 -0.1724 0.163 Uiso 1 1 calc R . .
H18B H 0.5721 0.2210 -0.1486 0.163 Uiso 1 1 calc R . .
H18C H 0.6008 0.1580 -0.1416 0.163 Uiso 1 1 calc R . .
C19 C 0.6970(5) 0.2794(3) -0.1159(2) 0.119(3) Uani 1 1 d . . .
H19A H 0.7288 0.2916 -0.0925 0.178 Uiso 1 1 calc R . .
H19B H 0.6430 0.2992 -0.1170 0.178 Uiso 1 1 calc R . .
H19C H 0.7296 0.2875 -0.1400 0.178 Uiso 1 1 calc R . .
C20 C 0.8735(4) 0.0631(2) -0.05281(17) 0.0724(16) Uani 1 1 d . . .
H20 H 0.8416 0.0739 -0.0284 0.087 Uiso 1 1 calc R . .
C21 C 0.8410(5) 0.0056(3) -0.0653(2) 0.114(2) Uani 1 1 d . . .
H21A H 0.7808 0.0080 -0.0718 0.171 Uiso 1 1 calc R . .
H21B H 0.8490 -0.0208 -0.0435 0.171 Uiso 1 1 calc R . .
H21C H 0.8723 -0.0072 -0.0887 0.171 Uiso 1 1 calc R . .
C22 C 0.9678(4) 0.0580(3) -0.04071(19) 0.115(3) Uani 1 1 d . . .
H22A H 0.9726 0.0341 -0.0172 0.172 Uiso 1 1 calc R . .
H22B H 0.9903 0.0949 -0.0346 0.172 Uiso 1 1 calc R . .
H22C H 0.9998 0.0416 -0.0627 0.172 Uiso 1 1 calc R . .
C23 C 0.6611(4) 0.0038(2) 0.11676(17) 0.0820(18) Uani 1 1 d . . .
H23A H 0.6505 -0.0036 0.1449 0.123 Uiso 1 1 calc R . .
H23B H 0.6519 -0.0302 0.1014 0.123 Uiso 1 1 calc R . .
H23C H 0.6226 0.0329 0.1074 0.123 Uiso 1 1 calc R . .
C24 C 0.7949(4) 0.0240(2) 0.05420(16) 0.0841(18) Uani 1 1 d . . .
H24A H 0.7586 0.0508 0.0405 0.126 Uiso 1 1 calc R . .
H24B H 0.7822 -0.0136 0.0447 0.126 Uiso 1 1 calc R . .
H24C H 0.8542 0.0328 0.0488 0.126 Uiso 1 1 calc R . .
C25 C 0.8364(4) -0.0299(2) 0.1348(2) 0.099(2) Uani 1 1 d . . .
H25A H 0.8924 -0.0162 0.1423 0.149 Uiso 1 1 calc R . .
H25B H 0.8424 -0.0611 0.1162 0.149 Uiso 1 1 calc R . .
H25C H 0.8063 -0.0424 0.1586 0.149 Uiso 1 1 calc R . .
C26 C 0.9906(3) 0.0763(2) 0.1386(2) 0.0901(19) Uani 1 1 d . . .
H26A H 1.0013 0.0403 0.1513 0.135 Uiso 1 1 calc R . .
H26B H 1.0369 0.1019 0.1447 0.135 Uiso 1 1 calc R . .
H26C H 0.9868 0.0712 0.1097 0.135 Uiso 1 1 calc R . .
C27 C 0.8749(4) 0.0823(3) 0.21131(17) 0.094(2) Uani 1 1 d . . .
H27A H 0.8309 0.1041 0.2246 0.142 Uiso 1 1 calc R . .
H27B H 0.9286 0.0873 0.2253 0.142 Uiso 1 1 calc R . .
H27C H 0.8593 0.0428 0.2116 0.142 Uiso 1 1 calc R . .
C28 C 0.9057(3) 0.18476(19) 0.15953(17) 0.0700(15) Uani 1 1 d . . .
H28A H 0.9248 0.1974 0.1334 0.105 Uiso 1 1 calc R . .
H28B H 0.9490 0.1932 0.1794 0.105 Uiso 1 1 calc R . .
H28C H 0.8532 0.2039 0.1665 0.105 Uiso 1 1 calc R . .
C29 C 0.6060(3) 0.1051(2) 0.18935(17) 0.0777(16) Uani 1 1 d . . .
H29A H 0.5875 0.1037 0.1616 0.117 Uiso 1 1 calc R . .
H29B H 0.5666 0.0839 0.2059 0.117 Uiso 1 1 calc R . .
H29C H 0.6626 0.0890 0.1916 0.117 Uiso 1 1 calc R . .
C30 C 0.4958(4) 0.2089(3) 0.2005(2) 0.101(2) Uani 1 1 d . . .
H30A H 0.4908 0.2437 0.2155 0.151 Uiso 1 1 calc R . .
H30B H 0.4548 0.1819 0.2106 0.151 Uiso 1 1 calc R . .
H30C H 0.4846 0.2160 0.1723 0.151 Uiso 1 1 calc R . .
C31 C 0.6304(5) 0.1744(3) 0.26226(16) 0.111(3) Uani 1 1 d . . .
H31A H 0.6908 0.1684 0.2666 0.166 Uiso 1 1 calc R . .
H31B H 0.5985 0.1432 0.2735 0.166 Uiso 1 1 calc R . .
H31C H 0.6131 0.2090 0.2753 0.166 Uiso 1 1 calc R . .
C32 C 0.6336(4) 0.3303(2) 0.2111(2) 0.098(2) Uani 1 1 d . . .
H32A H 0.5940 0.3348 0.1890 0.148 Uiso 1 1 calc R . .
H32B H 0.6585 0.3664 0.2178 0.148 Uiso 1 1 calc R . .
H32C H 0.6037 0.3156 0.2343 0.148 Uiso 1 1 calc R . .
C33 C 0.7940(4) 0.2730(3) 0.24141(17) 0.097(2) Uani 1 1 d . . .
H33A H 0.7680 0.2482 0.2610 0.146 Uiso 1 1 calc R . .
H33B H 0.8030 0.3097 0.2533 0.146 Uiso 1 1 calc R . .
H33C H 0.8483 0.2575 0.2330 0.146 Uiso 1 1 calc R . .
C34 C 0.7826(4) 0.3190(2) 0.15634(17) 0.0742(16) Uani 1 1 d . . .
H34A H 0.8380 0.3016 0.1529 0.111 Uiso 1 1 calc R . .
H34B H 0.7900 0.3578 0.1646 0.111 Uiso 1 1 calc R . .
H34C H 0.7516 0.3178 0.1312 0.111 Uiso 1 1 calc R . .
C35 C 0.9173(3) 0.1619(2) 0.04609(18) 0.0724(16) Uani 1 1 d . . .
H35A H 0.9035 0.1453 0.0719 0.109 Uiso 1 1 calc R . .
H35B H 0.9784 0.1677 0.0443 0.109 Uiso 1 1 calc R . .
H35C H 0.8992 0.1369 0.0248 0.109 Uiso 1 1 calc R . .
C36 C 0.8599(3) 0.2507(2) -0.01393(13) 0.0639(14) Uani 1 1 d . . .
H36A H 0.8215 0.2258 -0.0282 0.096 Uiso 1 1 calc R . .
H36B H 0.9170 0.2468 -0.0248 0.096 Uiso 1 1 calc R . .
H36C H 0.8410 0.2892 -0.0171 0.096 Uiso 1 1 calc R . .
C37 C 0.9293(3) 0.2875(2) 0.06535(16) 0.0691(15) Uani 1 1 d . . .
H37A H 0.9122 0.3243 0.0558 0.104 Uiso 1 1 calc R . .
H37B H 0.9886 0.2809 0.0586 0.104 Uiso 1 1 calc R . .
H37C H 0.9222 0.2857 0.0942 0.104 Uiso 1 1 calc R . .
C38 C 0.6258(3) 0.2574(2) 0.00162(15) 0.0705(15) Uani 1 1 d . . .
H38A H 0.6674 0.2481 -0.0189 0.106 Uiso 1 1 calc R . .
H38B H 0.5916 0.2890 -0.0073 0.106 Uiso 1 1 calc R . .
H38C H 0.5892 0.2253 0.0064 0.106 Uiso 1 1 calc R . .
C39 C 0.5937(3) 0.2812(2) 0.08873(15) 0.0665(15) Uani 1 1 d . . .
H39A H 0.5615 0.2464 0.0887 0.100 Uiso 1 1 calc R . .
H39B H 0.5562 0.3123 0.0821 0.100 Uiso 1 1 calc R . .
H39C H 0.6181 0.2872 0.1151 0.100 Uiso 1 1 calc R . .
C40 C 0.7276(4) 0.3503(2) 0.04331(18) 0.0724(16) Uani 1 1 d . . .
H40A H 0.7546 0.3622 0.0681 0.109 Uiso 1 1 calc R . .
H40B H 0.6817 0.3760 0.0367 0.109 Uiso 1 1 calc R . .
H40C H 0.7693 0.3502 0.0218 0.109 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
C1 N1 1.323(5) . ?
C1 C2 1.402(6) . ?
C1 C10 1.462(6) . ?
Er1 O1 2.142(3) . ?
Er1 N3 2.229(3) . ?
Er1 N4 2.241(3) . ?
Er1 N5 2.327(3) . ?
Li1 N1 2.030(9) . ?
Li1 O1 2.213(9) . ?
Li1 N5 2.236(9) . ?
Li1 N2 2.656(10) . ?
N1 C9 1.359(5) . ?
O1 C8 1.361(5) . ?
Si1 N3 1.720(4) . ?
Si1 C25 1.857(5) . ?
Si1 C23 1.868(6) . ?
Si1 C24 1.869(5) . ?
C2 C3 1.353(6) . ?
C2 H2 0.9300 . ?
N2 C10 1.264(5) . ?
N2 C11 1.435(5) . ?
Si2 N3 1.726(4) . ?
Si2 C27 1.852(6) . ?
Si2 C28 1.867(5) . ?
Si2 C26 1.884(5) . ?
C3 C4 1.381(6) . ?
C3 H3 0.9300 . ?
Si3 N4 1.728(4) . ?
Si3 C29 1.840(6) . ?
Si3 C31 1.874(6) . ?
Si3 C30 1.892(6) . ?
C4 C9 1.400(6) . ?
C4 C5 1.413(6) . ?
N4 Si4 1.713(4) . ?
Si4 C34 1.866(6) . ?
Si4 C32 1.867(6) . ?
Si4 C33 1.887(6) . ?
C5 C6 1.345(7) . ?
C5 H5 0.9300 . ?
N5 Si5 1.736(3) . ?
N5 Si6 1.739(3) . ?
Si5 C36 1.860(4) . ?
Si5 C35 1.875(5) . ?
Si5 C37 1.873(5) . ?
C6 C7 1.412(7) . ?
C6 H6 0.9300 . ?
Si6 C38 1.878(5) . ?
Si6 C40 1.878(5) . ?
Si6 C39 1.890(5) . ?
C7 C8 1.386(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.408(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(6) . ?
C11 C16 1.401(6) . ?
C12 C13 1.388(7) . ?
C12 C17 1.503(8) . ?
C13 C14 1.340(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.402(6) . ?
C15 H15 0.9300 . ?
C16 C20 1.502(7) . ?
C17 C18 1.522(8) . ?
C17 C19 1.542(9) . ?
C17 H17 0.9800 . ?
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 C21 1.504(8) . ?
C20 C22 1.522(8) . ?
C20 H20 0.9800 . ?
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 . ?
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 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

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
N1 C1 C2 122.8(4) . . ?
N1 C1 C10 117.0(4) . . ?
C2 C1 C10 120.1(4) . . ?
O1 Er1 N3 100.88(13) . . ?
O1 Er1 N4 117.22(13) . . ?
N3 Er1 N4 113.19(12) . . ?
O1 Er1 N5 82.57(11) . . ?
N3 Er1 N5 114.12(12) . . ?
N4 Er1 N5 123.00(12) . . ?
N1 Li1 O1 78.0(3) . . ?
N1 Li1 N5 157.3(5) . . ?
O1 Li1 N5 83.2(3) . . ?
N1 Li1 N2 70.1(3) . . ?
O1 Li1 N2 147.3(4) . . ?
N5 Li1 N2 129.5(4) . . ?
C1 N1 C9 117.5(4) . . ?
C1 N1 Li1 126.2(4) . . ?
C9 N1 Li1 115.3(4) . . ?
C8 O1 Er1 158.1(3) . . ?
C8 O1 Li1 108.0(3) . . ?
Er1 O1 Li1 93.9(2) . . ?
N3 Si1 C25 114.5(2) . . ?
N3 Si1 C23 114.9(2) . . ?
C25 Si1 C23 102.1(3) . . ?
N3 Si1 C24 111.4(2) . . ?
C25 Si1 C24 108.0(3) . . ?
C23 Si1 C24 105.1(3) . . ?
C3 C2 C1 119.0(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C10 N2 C11 116.4(4) . . ?
C10 N2 Li1 104.2(3) . . ?
C11 N2 Li1 139.3(3) . . ?
N3 Si2 C27 114.0(2) . . ?
N3 Si2 C28 107.6(2) . . ?
C27 Si2 C28 107.3(3) . . ?
N3 Si2 C26 116.1(2) . . ?
C27 Si2 C26 106.9(3) . . ?
C28 Si2 C26 104.1(2) . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
Si1 N3 Si2 120.5(2) . . ?
Si1 N3 Er1 128.27(18) . . ?
Si2 N3 Er1 111.24(17) . . ?
N4 Si3 C29 108.9(2) . . ?
N4 Si3 C31 116.0(3) . . ?
C29 Si3 C31 104.2(3) . . ?
N4 Si3 C30 112.6(2) . . ?
C29 Si3 C30 107.3(3) . . ?
C31 Si3 C30 107.1(3) . . ?
C3 C4 C9 117.6(4) . . ?
C3 C4 C5 123.6(4) . . ?
C9 C4 C5 118.8(5) . . ?
Si4 N4 Si3 118.7(2) . . ?
Si4 N4 Er1 126.4(2) . . ?
Si3 N4 Er1 114.87(19) . . ?
N4 Si4 C34 111.4(2) . . ?
N4 Si4 C32 113.9(3) . . ?
C34 Si4 C32 104.3(3) . . ?
N4 Si4 C33 113.5(2) . . ?
C34 Si4 C33 106.8(3) . . ?
C32 Si4 C33 106.3(3) . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
Si5 N5 Si6 117.64(19) . . ?
Si5 N5 Li1 105.4(3) . . ?
Si6 N5 Li1 93.1(3) . . ?
Si5 N5 Er1 127.02(17) . . ?
Si6 N5 Er1 112.13(16) . . ?
Li1 N5 Er1 88.5(3) . . ?
N5 Si5 C36 113.79(19) . . ?
N5 Si5 C35 108.20(19) . . ?
C36 Si5 C35 107.6(2) . . ?
N5 Si5 C37 114.2(2) . . ?
C36 Si5 C37 104.7(2) . . ?
C35 Si5 C37 108.0(2) . . ?
C5 C6 C7 121.5(5) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
N5 Si6 C38 110.0(2) . . ?
N5 Si6 C40 114.9(2) . . ?
C38 Si6 C40 107.5(3) . . ?
N5 Si6 C39 112.37(19) . . ?
C38 Si6 C39 104.0(2) . . ?
C40 Si6 C39 107.3(2) . . ?
C8 C7 C6 119.4(5) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
O1 C8 C7 122.0(5) . . ?
O1 C8 C9 118.6(4) . . ?
C7 C8 C9 119.3(4) . . ?
N1 C9 C4 122.8(4) . . ?
N1 C9 C8 116.8(4) . . ?
C4 C9 C8 120.4(4) . . ?
N2 C10 C1 122.1(4) . . ?
N2 C10 H10 118.9 . . ?
C1 C10 H10 118.9 . . ?
C12 C11 C16 121.7(4) . . ?
C12 C11 N2 120.3(4) . . ?
C16 C11 N2 117.9(4) . . ?
C11 C12 C13 118.4(5) . . ?
C11 C12 C17 122.7(5) . . ?
C13 C12 C17 118.9(5) . . ?
C14 C13 C12 121.3(6) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 120.6(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 121.2(5) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 116.7(5) . . ?
C11 C16 C20 122.1(4) . . ?
C15 C16 C20 121.2(5) . . ?
C12 C17 C18 110.8(5) . . ?
C12 C17 C19 113.2(6) . . ?
C18 C17 C19 110.5(5) . . ?
C12 C17 H17 107.4 . . ?
C18 C17 H17 107.4 . . ?
C19 C17 H17 107.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 C21 111.5(5) . . ?
C16 C20 C22 115.4(5) . . ?
C21 C20 C22 108.8(5) . . ?
C16 C20 H20 106.9 . . ?
C21 C20 H20 106.9 . . ?
C22 C20 H20 106.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si5 C35 H35A 109.5 . . ?
Si5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si5 C36 H36A 109.5 . . ?
Si5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si5 C37 H37A 109.5 . . ?
Si5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si6 C38 H38A 109.5 . . ?
Si6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si6 C39 H39A 109.5 . . ?
Si6 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si6 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si6 C40 H40A 109.5 . . ?
Si6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.011 0.474 0.250 725 117 ' '
2 -0.010 0.974 0.250 726 117 ' '
3 0.011 0.026 0.750 726 118 ' '
4 -0.010 0.526 0.750 726 118 ' '
5 0.128 0.120 0.046 33 2 ' '
6 0.128 0.380 0.546 32 3 ' '
7 0.372 0.620 0.046 33 2 ' '
8 0.372 0.880 0.546 33 3 ' '
9 0.628 0.120 0.454 33 3 ' '
10 0.628 0.380 0.954 33 3 ' '
11 0.872 0.620 0.454 34 3 ' '
12 0.872 0.880 0.954 33 3 ' '
_platon_squeeze_details          
;
;
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_4
_audit_block_doi                 10.5517/cc1462r5
_database_code_depnum_ccdc_archive 'CCDC 1048536'
_audit_update_record             
;
2015-03-25 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H77 Dy Li N5 O Si6'
_chemical_formula_weight         982.05

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   15.5608(14)
_cell_length_b                   23.561(2)
_cell_length_c                   33.081(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12128.4(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9884
_cell_measurement_theta_min      0.00
_cell_measurement_theta_max      0.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4104
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8199
_exptl_absorpt_correction_T_max  0.8520
_exptl_absorpt_process_details   ?

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            99998
_diffrn_reflns_av_R_equivalents  0.1144
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         27.69
_reflns_number_total             14131
_reflns_number_gt                7053
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1234P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14131
_refine_ls_number_parameters     509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.2316
_refine_ls_wR_factor_gt          0.2024
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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
C1 C 0.5825(5) 0.0884(4) -0.0316(3) 0.050(2) Uani 1 1 d . . .
C2 C 0.5068(6) 0.0616(4) -0.0449(3) 0.060(2) Uani 1 1 d . . .
H2 H 0.5030 0.0469 -0.0710 0.072 Uiso 1 1 calc R . .
C3 C 0.4398(5) 0.0577(4) -0.0192(3) 0.061(2) Uani 1 1 d . . .
H3 H 0.3888 0.0407 -0.0275 0.073 Uiso 1 1 calc R . .
C4 C 0.4474(5) 0.0794(3) 0.0201(3) 0.051(2) Uani 1 1 d . . .
C5 C 0.3794(5) 0.0804(4) 0.0490(3) 0.071(3) Uani 1 1 d . . .
H5 H 0.3263 0.0648 0.0424 0.085 Uiso 1 1 calc R . .
C6 C 0.3915(6) 0.1041(5) 0.0862(3) 0.084(3) Uani 1 1 d . . .
H6 H 0.3457 0.1061 0.1042 0.101 Uiso 1 1 calc R . .
C7 C 0.4717(6) 0.1256(4) 0.0978(3) 0.069(3) Uani 1 1 d . . .
H7 H 0.4783 0.1409 0.1236 0.083 Uiso 1 1 calc R . .
C8 C 0.5409(5) 0.1247(4) 0.0721(3) 0.051(2) Uani 1 1 d . . .
C9 C 0.5269(5) 0.1033(3) 0.0320(2) 0.0431(19) Uani 1 1 d . . .
C10 C 0.6532(5) 0.0986(4) -0.0604(3) 0.053(2) Uani 1 1 d . . .
H10 H 0.6505 0.0820 -0.0859 0.063 Uiso 1 1 calc R . .
C11 C 0.7800(5) 0.1391(4) -0.0845(2) 0.055(2) Uani 1 1 d . . .
C12 C 0.7599(8) 0.1829(5) -0.1128(3) 0.068(3) Uani 1 1 d . . .
C13 C 0.8236(7) 0.1914(5) -0.1425(3) 0.079(3) Uani 1 1 d . . .
H13 H 0.8158 0.2199 -0.1616 0.095 Uiso 1 1 calc R . .
C14 C 0.8957(8) 0.1592(5) -0.1440(3) 0.084(4) Uani 1 1 d . . .
H14 H 0.9341 0.1647 -0.1652 0.101 Uiso 1 1 calc R . .
C15 C 0.9138(6) 0.1198(5) -0.1160(3) 0.073(3) Uani 1 1 d . . .
H15 H 0.9658 0.1005 -0.1172 0.088 Uiso 1 1 calc R . .
C16 C 0.8544(5) 0.1073(4) -0.0847(3) 0.054(2) Uani 1 1 d . . .
C17 C 0.6804(8) 0.2163(5) -0.1130(3) 0.074(3) Uani 1 1 d . . .
H17 H 0.6510 0.2100 -0.0872 0.089 Uiso 1 1 calc R . .
C18 C 0.6972(11) 0.2759(7) -0.1168(4) 0.132(6) Uani 1 1 d . . .
H18A H 0.7269 0.2890 -0.0931 0.198 Uiso 1 1 calc R . .
H18B H 0.6438 0.2960 -0.1194 0.198 Uiso 1 1 calc R . .
H18C H 0.7320 0.2826 -0.1402 0.198 Uiso 1 1 calc R . .
C19 C 0.6209(8) 0.1972(6) -0.1466(4) 0.114(5) Uani 1 1 d . . .
H19A H 0.6434 0.2095 -0.1722 0.170 Uiso 1 1 calc R . .
H19B H 0.5650 0.2134 -0.1426 0.170 Uiso 1 1 calc R . .
H19C H 0.6166 0.1565 -0.1464 0.170 Uiso 1 1 calc R . .
C20 C 0.8737(7) 0.0625(5) -0.0527(3) 0.073(3) Uani 1 1 d . . .
H20 H 0.8421 0.0733 -0.0282 0.087 Uiso 1 1 calc R . .
C21 C 0.8402(9) 0.0061(5) -0.0659(4) 0.113(5) Uani 1 1 d . . .
H21A H 0.7880 0.0113 -0.0809 0.169 Uiso 1 1 calc R . .
H21B H 0.8289 -0.0170 -0.0426 0.169 Uiso 1 1 calc R . .
H21C H 0.8821 -0.0123 -0.0827 0.169 Uiso 1 1 calc R . .
C22 C 0.9657(7) 0.0566(6) -0.0411(4) 0.114(5) Uani 1 1 d . . .
H22A H 0.9968 0.0392 -0.0629 0.171 Uiso 1 1 calc R . .
H22B H 0.9702 0.0334 -0.0174 0.171 Uiso 1 1 calc R . .
H22C H 0.9894 0.0935 -0.0357 0.171 Uiso 1 1 calc R . .
C23 C 0.7938(7) 0.0231(4) 0.0538(3) 0.080(3) Uani 1 1 d . . .
H23A H 0.7594 0.0511 0.0404 0.120 Uiso 1 1 calc R . .
H23B H 0.7781 -0.0140 0.0442 0.120 Uiso 1 1 calc R . .
H23C H 0.8534 0.0299 0.0481 0.120 Uiso 1 1 calc R . .
C24 C 0.6615(7) 0.0036(5) 0.1156(3) 0.087(4) Uani 1 1 d . . .
H24A H 0.6485 -0.0016 0.1437 0.130 Uiso 1 1 calc R . .
H24B H 0.6537 -0.0317 0.1015 0.130 Uiso 1 1 calc R . .
H24C H 0.6239 0.0317 0.1044 0.130 Uiso 1 1 calc R . .
C25 C 0.8387(8) -0.0319(4) 0.1341(4) 0.093(4) Uani 1 1 d . . .
H25A H 0.8334 -0.0296 0.1630 0.139 Uiso 1 1 calc R . .
H25B H 0.8981 -0.0285 0.1267 0.139 Uiso 1 1 calc R . .
H25C H 0.8169 -0.0678 0.1250 0.139 Uiso 1 1 calc R . .
C26 C 0.9914(6) 0.0765(4) 0.1399(4) 0.085(3) Uani 1 1 d . . .
H26A H 0.9976 0.0382 0.1492 0.128 Uiso 1 1 calc R . .
H26B H 1.0378 0.0992 0.1503 0.128 Uiso 1 1 calc R . .
H26C H 0.9926 0.0772 0.1109 0.128 Uiso 1 1 calc R . .
C27 C 0.8743(8) 0.0814(6) 0.2120(3) 0.106(4) Uani 1 1 d . . .
H27A H 0.8158 0.0864 0.2204 0.158 Uiso 1 1 calc R . .
H27B H 0.9114 0.1032 0.2292 0.158 Uiso 1 1 calc R . .
H27C H 0.8894 0.0420 0.2139 0.158 Uiso 1 1 calc R . .
C28 C 0.9036(6) 0.1854(4) 0.1606(3) 0.069(3) Uani 1 1 d . . .
H28A H 0.9139 0.1998 0.1339 0.103 Uiso 1 1 calc R . .
H28B H 0.9523 0.1936 0.1775 0.103 Uiso 1 1 calc R . .
H28C H 0.8533 0.2031 0.1717 0.103 Uiso 1 1 calc R . .
C29 C 0.6058(6) 0.1045(4) 0.1890(3) 0.078(3) Uani 1 1 d . . .
H29A H 0.5911 0.1038 0.1608 0.117 Uiso 1 1 calc R . .
H29B H 0.5639 0.0834 0.2040 0.117 Uiso 1 1 calc R . .
H29C H 0.6615 0.0877 0.1927 0.117 Uiso 1 1 calc R . .
C30 C 0.4953(7) 0.2086(6) 0.2015(4) 0.118(5) Uani 1 1 d . . .
H30A H 0.4907 0.2436 0.2162 0.177 Uiso 1 1 calc R . .
H30B H 0.4546 0.1818 0.2120 0.177 Uiso 1 1 calc R . .
H30C H 0.4835 0.2154 0.1734 0.177 Uiso 1 1 calc R . .
C31 C 0.6289(11) 0.1766(5) 0.2625(3) 0.117(5) Uani 1 1 d . . .
H31A H 0.6851 0.1611 0.2672 0.176 Uiso 1 1 calc R . .
H31B H 0.5866 0.1530 0.2753 0.176 Uiso 1 1 calc R . .
H31C H 0.6260 0.2142 0.2735 0.176 Uiso 1 1 calc R . .
C32 C 0.7899(8) 0.2718(6) 0.2425(3) 0.104(4) Uani 1 1 d . . .
H32A H 0.7873 0.2332 0.2516 0.157 Uiso 1 1 calc R . .
H32B H 0.7701 0.2966 0.2635 0.157 Uiso 1 1 calc R . .
H32C H 0.8482 0.2812 0.2357 0.157 Uiso 1 1 calc R . .
C33 C 0.6324(9) 0.3304(5) 0.2110(4) 0.108(4) Uani 1 1 d . . .
H33A H 0.5883 0.3296 0.1907 0.161 Uiso 1 1 calc R . .
H33B H 0.6551 0.3681 0.2132 0.161 Uiso 1 1 calc R . .
H33C H 0.6085 0.3191 0.2366 0.161 Uiso 1 1 calc R . .
C34 C 0.7848(6) 0.3183(4) 0.1570(3) 0.070(3) Uani 1 1 d . . .
H34A H 0.8445 0.3092 0.1604 0.105 Uiso 1 1 calc R . .
H34B H 0.7769 0.3585 0.1598 0.105 Uiso 1 1 calc R . .
H34C H 0.7660 0.3065 0.1307 0.105 Uiso 1 1 calc R . .
C35 C 0.9168(6) 0.1631(4) 0.0455(3) 0.076(3) Uani 1 1 d . . .
H35A H 0.9034 0.1465 0.0713 0.114 Uiso 1 1 calc R . .
H35B H 0.9776 0.1691 0.0436 0.114 Uiso 1 1 calc R . .
H35C H 0.8985 0.1380 0.0243 0.114 Uiso 1 1 calc R . .
C36 C 0.9291(6) 0.2868(4) 0.0662(3) 0.059(2) Uani 1 1 d . . .
H36A H 0.9120 0.3239 0.0574 0.089 Uiso 1 1 calc R . .
H36B H 0.9883 0.2806 0.0593 0.089 Uiso 1 1 calc R . .
H36C H 0.9220 0.2838 0.0949 0.089 Uiso 1 1 calc R . .
C37 C 0.8600(6) 0.2491(4) -0.0145(2) 0.063(3) Uani 1 1 d . . .
H37A H 0.8304 0.2197 -0.0290 0.094 Uiso 1 1 calc R . .
H37B H 0.9181 0.2517 -0.0241 0.094 Uiso 1 1 calc R . .
H37C H 0.8313 0.2846 -0.0187 0.094 Uiso 1 1 calc R . .
C38 C 0.7254(6) 0.3492(4) 0.0427(4) 0.074(3) Uani 1 1 d . . .
H38A H 0.7599 0.3593 0.0656 0.111 Uiso 1 1 calc R . .
H38B H 0.6785 0.3755 0.0402 0.111 Uiso 1 1 calc R . .
H38C H 0.7599 0.3505 0.0186 0.111 Uiso 1 1 calc R . .
C39 C 0.5952(6) 0.2820(4) 0.0883(3) 0.068(3) Uani 1 1 d . . .
H39A H 0.5594 0.2489 0.0870 0.103 Uiso 1 1 calc R . .
H39B H 0.5611 0.3152 0.0832 0.103 Uiso 1 1 calc R . .
H39C H 0.6203 0.2847 0.1148 0.103 Uiso 1 1 calc R . .
C40 C 0.6239(6) 0.2591(4) 0.0009(3) 0.069(3) Uani 1 1 d . . .
H40A H 0.6648 0.2539 -0.0205 0.103 Uiso 1 1 calc R . .
H40B H 0.5858 0.2897 -0.0059 0.103 Uiso 1 1 calc R . .
H40C H 0.5912 0.2249 0.0045 0.103 Uiso 1 1 calc R . .
Dy1 Dy 0.72126(2) 0.174671(17) 0.120216(11) 0.04119(14) Uani 1 1 d . . .
Li1 Li 0.6921(10) 0.1589(7) 0.0255(5) 0.061(4) Uani 1 1 d . . .
N1 N 0.5936(4) 0.1084(3) 0.00553(18) 0.0417(15) Uani 1 1 d . . .
N2 N 0.7179(4) 0.1296(3) -0.0516(2) 0.0499(17) Uani 1 1 d . . .
N3 N 0.7976(4) 0.0938(3) 0.12820(19) 0.0435(16) Uani 1 1 d . . .
N4 N 0.6835(5) 0.2163(3) 0.17884(18) 0.0500(18) Uani 1 1 d . . .
N5 N 0.7594(3) 0.2251(3) 0.06137(18) 0.0377(15) Uani 1 1 d . . .
O1 O 0.6188(3) 0.1435(3) 0.08156(16) 0.0528(15) Uani 1 1 d . . .
Si1 Si 0.77513(15) 0.02730(11) 0.11005(7) 0.0516(6) Uani 1 1 d . . .
Si2 Si 0.88684(15) 0.10594(11) 0.15815(8) 0.0548(6) Uani 1 1 d . . .
Si3 Si 0.60773(18) 0.17918(13) 0.20718(8) 0.0646(7) Uani 1 1 d . . .
Si4 Si 0.72004(17) 0.28054(12) 0.19667(8) 0.0595(7) Uani 1 1 d . . .
Si5 Si 0.86051(13) 0.23181(10) 0.04051(7) 0.0463(6) Uani 1 1 d . . .
Si6 Si 0.68256(15) 0.27665(10) 0.04951(7) 0.0484(6) Uani 1 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
C1 N1 1.327(10) . ?
C1 C2 1.407(11) . ?
C1 C10 1.475(11) . ?
C2 C3 1.348(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(12) . ?
C3 H3 0.9300 . ?
C4 C9 1.413(10) . ?
C4 C5 1.425(12) . ?
C5 C6 1.366(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.401(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(11) . ?
C7 H7 0.9300 . ?
C8 O1 1.327(9) . ?
C8 C9 1.436(11) . ?
C9 N1 1.363(9) . ?
C10 N2 1.277(10) . ?
C10 H10 0.9300 . ?
C11 C16 1.380(12) . ?
C11 C12 1.428(13) . ?
C11 N2 1.474(10) . ?
C12 C13 1.408(14) . ?
C12 C17 1.466(15) . ?
C13 C14 1.356(16) . ?
C13 H13 0.9300 . ?
C14 C15 1.340(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.420(12) . ?
C15 H15 0.9300 . ?
C16 C20 1.524(13) . ?
C17 C18 1.435(17) . ?
C17 C19 1.514(16) . ?
C17 H17 0.9800 . ?
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 C22 1.487(14) . ?
C20 C21 1.494(15) . ?
C20 H20 0.9800 . ?
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 Si1 1.887(10) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 Si1 1.863(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 Si1 1.888(10) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 Si2 1.869(9) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 Si2 1.883(11) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 Si2 1.892(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 Si3 1.860(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 Si3 1.892(12) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 Si3 1.860(11) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 Si4 1.876(10) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 Si4 1.861(11) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 Si4 1.878(10) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 Si5 1.848(10) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 Si5 1.881(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 Si5 1.865(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 Si6 1.848(10) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 Si6 1.874(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 Si6 1.894(9) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
Dy1 O1 2.172(5) . ?
Dy1 N4 2.251(6) . ?
Dy1 N3 2.260(6) . ?
Dy1 N5 2.357(6) . ?
Li1 N1 2.049(17) . ?
Li1 O1 2.208(18) . ?
Li1 N5 2.222(17) . ?
Li1 N2 2.672(18) . ?
N3 Si1 1.715(7) . ?
N3 Si2 1.730(6) . ?
N4 Si4 1.722(7) . ?
N4 Si3 1.742(8) . ?
N5 Si5 1.725(6) . ?
N5 Si6 1.749(6) . ?

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
N1 C1 C2 124.0(8) . . ?
N1 C1 C10 116.2(7) . . ?
C2 C1 C10 119.7(8) . . ?
C3 C2 C1 118.7(9) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.6(8) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C9 118.4(7) . . ?
C3 C4 C5 124.3(8) . . ?
C9 C4 C5 117.3(8) . . ?
C6 C5 C4 120.5(8) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 121.2(9) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 121.5(9) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
O1 C8 C7 124.3(8) . . ?
O1 C8 C9 118.3(7) . . ?
C7 C8 C9 117.3(8) . . ?
N1 C9 C4 121.6(8) . . ?
N1 C9 C8 116.4(7) . . ?
C4 C9 C8 121.9(7) . . ?
N2 C10 C1 122.3(8) . . ?
N2 C10 H10 118.9 . . ?
C1 C10 H10 118.9 . . ?
C16 C11 C12 125.0(8) . . ?
C16 C11 N2 118.0(8) . . ?
C12 C11 N2 116.9(8) . . ?
C13 C12 C11 113.9(10) . . ?
C13 C12 C17 120.9(9) . . ?
C11 C12 C17 125.1(9) . . ?
C14 C13 C12 121.9(11) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C13 122.4(10) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 C16 120.8(10) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 115.8(9) . . ?
C11 C16 C20 122.6(8) . . ?
C15 C16 C20 121.6(8) . . ?
C18 C17 C12 111.9(12) . . ?
C18 C17 C19 109.9(10) . . ?
C12 C17 C19 111.1(9) . . ?
C18 C17 H17 108.0 . . ?
C12 C17 H17 108.0 . . ?
C19 C17 H17 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 109.2(10) . . ?
C22 C20 C16 115.6(9) . . ?
C21 C20 C16 110.1(9) . . ?
C22 C20 H20 107.2 . . ?
C21 C20 H20 107.2 . . ?
C16 C20 H20 107.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si5 C35 H35A 109.5 . . ?
Si5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si5 C36 H36A 109.5 . . ?
Si5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si5 C37 H37A 109.5 . . ?
Si5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si6 C38 H38A 109.5 . . ?
Si6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si6 C39 H39A 109.5 . . ?
Si6 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si6 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si6 C40 H40A 109.5 . . ?
Si6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 Dy1 N4 117.6(2) . . ?
O1 Dy1 N3 99.8(2) . . ?
N4 Dy1 N3 113.8(2) . . ?
O1 Dy1 N5 82.5(2) . . ?
N4 Dy1 N5 123.9(2) . . ?
N3 Dy1 N5 112.9(2) . . ?
N1 Li1 O1 77.8(6) . . ?
N1 Li1 N5 158.7(9) . . ?
O1 Li1 N5 84.9(6) . . ?
N1 Li1 N2 69.8(5) . . ?
O1 Li1 N2 146.8(7) . . ?
N5 Li1 N2 128.3(7) . . ?
C1 N1 C9 117.5(7) . . ?
C1 N1 Li1 127.1(7) . . ?
C9 N1 Li1 114.5(7) . . ?
C10 N2 C11 115.8(7) . . ?
C10 N2 Li1 104.3(6) . . ?
C11 N2 Li1 139.9(6) . . ?
Si1 N3 Si2 121.0(4) . . ?
Si1 N3 Dy1 128.5(3) . . ?
Si2 N3 Dy1 110.5(3) . . ?
Si4 N4 Si3 118.7(4) . . ?
Si4 N4 Dy1 126.3(4) . . ?
Si3 N4 Dy1 115.0(3) . . ?
Si5 N5 Si6 118.1(4) . . ?
Si5 N5 Li1 106.3(5) . . ?
Si6 N5 Li1 92.6(5) . . ?
Si5 N5 Dy1 127.3(3) . . ?
Si6 N5 Dy1 111.3(3) . . ?
Li1 N5 Dy1 88.2(5) . . ?
C8 O1 Dy1 157.2(5) . . ?
C8 O1 Li1 109.2(6) . . ?
Dy1 O1 Li1 93.4(4) . . ?
N3 Si1 C24 115.7(4) . . ?
N3 Si1 C23 111.3(4) . . ?
C24 Si1 C23 103.1(5) . . ?
N3 Si1 C25 114.9(4) . . ?
C24 Si1 C25 103.5(5) . . ?
C23 Si1 C25 107.3(5) . . ?
N3 Si2 C26 117.0(4) . . ?
N3 Si2 C27 114.1(4) . . ?
C26 Si2 C27 106.3(5) . . ?
N3 Si2 C28 107.4(4) . . ?
C26 Si2 C28 105.1(5) . . ?
C27 Si2 C28 106.1(5) . . ?
N4 Si3 C31 115.2(5) . . ?
N4 Si3 C29 108.1(4) . . ?
C31 Si3 C29 106.9(5) . . ?
N4 Si3 C30 112.9(5) . . ?
C31 Si3 C30 105.9(7) . . ?
C29 Si3 C30 107.4(5) . . ?
N4 Si4 C33 113.6(5) . . ?
N4 Si4 C32 111.8(5) . . ?
C33 Si4 C32 106.7(6) . . ?
N4 Si4 C34 110.8(4) . . ?
C33 Si4 C34 105.8(5) . . ?
C32 Si4 C34 107.7(5) . . ?
N5 Si5 C35 108.4(4) . . ?
N5 Si5 C37 114.0(3) . . ?
C35 Si5 C37 106.3(5) . . ?
N5 Si5 C36 113.6(4) . . ?
C35 Si5 C36 107.1(4) . . ?
C37 Si5 C36 107.0(4) . . ?
N5 Si6 C38 115.0(4) . . ?
N5 Si6 C39 112.9(4) . . ?
C38 Si6 C39 106.5(5) . . ?
N5 Si6 C40 111.6(4) . . ?
C38 Si6 C40 105.7(5) . . ?
C39 Si6 C40 104.3(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
N1 C1 C2 C3 2.7(14) . . . . ?
C10 C1 C2 C3 -173.6(8) . . . . ?
C1 C2 C3 C4 -1.0(14) . . . . ?
C2 C3 C4 C9 -2.1(13) . . . . ?
C2 C3 C4 C5 176.3(9) . . . . ?
C3 C4 C5 C6 -177.8(10) . . . . ?
C9 C4 C5 C6 0.7(14) . . . . ?
C4 C5 C6 C7 -3.1(17) . . . . ?
C5 C6 C7 C8 1.2(18) . . . . ?
C6 C7 C8 O1 -178.8(9) . . . . ?
C6 C7 C8 C9 2.9(15) . . . . ?
C3 C4 C9 N1 3.8(12) . . . . ?
C5 C4 C9 N1 -174.7(8) . . . . ?
C3 C4 C9 C8 -177.9(8) . . . . ?
C5 C4 C9 C8 3.6(12) . . . . ?
O1 C8 C9 N1 -5.4(11) . . . . ?
C7 C8 C9 N1 173.0(8) . . . . ?
O1 C8 C9 C4 176.2(7) . . . . ?
C7 C8 C9 C4 -5.3(13) . . . . ?
N1 C1 C10 N2 -6.5(12) . . . . ?
C2 C1 C10 N2 170.0(8) . . . . ?
C16 C11 C12 C13 0.7(15) . . . . ?
N2 C11 C12 C13 177.5(9) . . . . ?
C16 C11 C12 C17 179.2(10) . . . . ?
N2 C11 C12 C17 -4.1(15) . . . . ?
C11 C12 C13 C14 1.7(17) . . . . ?
C17 C12 C13 C14 -176.9(11) . . . . ?
C12 C13 C14 C15 -4.2(19) . . . . ?
C13 C14 C15 C16 4.3(18) . . . . ?
C12 C11 C16 C15 -0.6(14) . . . . ?
N2 C11 C16 C15 -177.3(8) . . . . ?
C12 C11 C16 C20 177.7(9) . . . . ?
N2 C11 C16 C20 0.9(13) . . . . ?
C14 C15 C16 C11 -1.9(15) . . . . ?
C14 C15 C16 C20 179.9(10) . . . . ?
C13 C12 C17 C18 -49.4(15) . . . . ?
C11 C12 C17 C18 132.2(11) . . . . ?
C13 C12 C17 C19 73.7(15) . . . . ?
C11 C12 C17 C19 -104.6(12) . . . . ?
C11 C16 C20 C22 -145.2(10) . . . . ?
C15 C16 C20 C22 32.9(14) . . . . ?
C11 C16 C20 C21 90.5(11) . . . . ?
C15 C16 C20 C21 -91.3(11) . . . . ?
C2 C1 N1 C9 -1.0(12) . . . . ?
C10 C1 N1 C9 175.4(7) . . . . ?
C2 C1 N1 Li1 -169.4(8) . . . . ?
C10 C1 N1 Li1 6.9(12) . . . . ?
C4 C9 N1 C1 -2.3(11) . . . . ?
C8 C9 N1 C1 179.3(7) . . . . ?
C4 C9 N1 Li1 167.6(8) . . . . ?
C8 C9 N1 Li1 -10.8(10) . . . . ?
O1 Li1 N1 C1 -176.5(7) . . . . ?
N5 Li1 N1 C1 147(2) . . . . ?
N2 Li1 N1 C1 -3.9(8) . . . . ?
O1 Li1 N1 C9 14.8(7) . . . . ?
N5 Li1 N1 C9 -21(3) . . . . ?
N2 Li1 N1 C9 -172.6(6) . . . . ?
C1 C10 N2 C11 -175.7(8) . . . . ?
C1 C10 N2 Li1 3.2(10) . . . . ?
C16 C11 N2 C10 -100.7(9) . . . . ?
C12 C11 N2 C10 82.3(10) . . . . ?
C16 C11 N2 Li1 81.0(12) . . . . ?
C12 C11 N2 Li1 -96.0(11) . . . . ?
N1 Li1 N2 C10 0.0(7) . . . . ?
O1 Li1 N2 C10 13.3(15) . . . . ?
N5 Li1 N2 C10 -167.1(9) . . . . ?
N1 Li1 N2 C11 178.5(9) . . . . ?
O1 Li1 N2 C11 -168.2(12) . . . . ?
N5 Li1 N2 C11 11.3(15) . . . . ?
O1 Dy1 N3 Si1 -2.6(5) . . . . ?
N4 Dy1 N3 Si1 123.5(4) . . . . ?
N5 Dy1 N3 Si1 -88.5(4) . . . . ?
O1 Dy1 N3 Si2 179.3(3) . . . . ?
N4 Dy1 N3 Si2 -54.6(4) . . . . ?
N5 Dy1 N3 Si2 93.4(3) . . . . ?
O1 Dy1 N4 Si4 -130.9(4) . . . . ?
N3 Dy1 N4 Si4 113.1(4) . . . . ?
N5 Dy1 N4 Si4 -30.9(5) . . . . ?
O1 Dy1 N4 Si3 47.2(4) . . . . ?
N3 Dy1 N4 Si3 -68.8(4) . . . . ?
N5 Dy1 N4 Si3 147.2(3) . . . . ?
N1 Li1 N5 Si5 -172(2) . . . . ?
O1 Li1 N5 Si5 152.4(4) . . . . ?
N2 Li1 N5 Si5 -27.3(9) . . . . ?
N1 Li1 N5 Si6 -52(3) . . . . ?
O1 Li1 N5 Si6 -87.3(5) . . . . ?
N2 Li1 N5 Si6 93.0(8) . . . . ?
N1 Li1 N5 Dy1 59(2) . . . . ?
O1 Li1 N5 Dy1 23.9(4) . . . . ?
N2 Li1 N5 Dy1 -155.8(8) . . . . ?
O1 Dy1 N5 Si5 -133.6(4) . . . . ?
N4 Dy1 N5 Si5 108.1(4) . . . . ?
N3 Dy1 N5 Si5 -36.2(5) . . . . ?
O1 Dy1 N5 Si6 67.6(3) . . . . ?
N4 Dy1 N5 Si6 -50.7(4) . . . . ?
N3 Dy1 N5 Si6 165.1(3) . . . . ?
O1 Dy1 N5 Li1 -24.5(4) . . . . ?
N4 Dy1 N5 Li1 -142.8(5) . . . . ?
N3 Dy1 N5 Li1 73.0(5) . . . . ?
C7 C8 O1 Dy1 10(2) . . . . ?
C9 C8 O1 Dy1 -171.4(10) . . . . ?
C7 C8 O1 Li1 -161.3(9) . . . . ?
C9 C8 O1 Li1 17.0(10) . . . . ?
N4 Dy1 O1 C8 -22.9(15) . . . . ?
N3 Dy1 O1 C8 100.6(15) . . . . ?
N5 Dy1 O1 C8 -147.4(15) . . . . ?
N4 Dy1 O1 Li1 149.1(5) . . . . ?
N3 Dy1 O1 Li1 -87.4(5) . . . . ?
N5 Dy1 O1 Li1 24.7(5) . . . . ?
N1 Li1 O1 C8 -17.0(7) . . . . ?
N5 Li1 O1 C8 150.6(6) . . . . ?
N2 Li1 O1 C8 -29.8(15) . . . . ?
N1 Li1 O1 Dy1 166.2(4) . . . . ?
N5 Li1 O1 Dy1 -26.1(4) . . . . ?
N2 Li1 O1 Dy1 153.5(12) . . . . ?
Si2 N3 Si1 C24 133.5(5) . . . . ?
Dy1 N3 Si1 C24 -44.4(6) . . . . ?
Si2 N3 Si1 C23 -109.3(5) . . . . ?
Dy1 N3 Si1 C23 72.8(6) . . . . ?
Si2 N3 Si1 C25 12.9(7) . . . . ?
Dy1 N3 Si1 C25 -165.0(5) . . . . ?
Si1 N3 Si2 C26 48.3(6) . . . . ?
Dy1 N3 Si2 C26 -133.4(4) . . . . ?
Si1 N3 Si2 C27 -76.6(6) . . . . ?
Dy1 N3 Si2 C27 101.6(5) . . . . ?
Si1 N3 Si2 C28 166.1(5) . . . . ?
Dy1 N3 Si2 C28 -15.7(5) . . . . ?
Si4 N4 Si3 C31 -44.0(7) . . . . ?
Dy1 N4 Si3 C31 137.7(5) . . . . ?
Si4 N4 Si3 C29 -163.4(5) . . . . ?
Dy1 N4 Si3 C29 18.3(5) . . . . ?
Si4 N4 Si3 C30 77.8(6) . . . . ?
Dy1 N4 Si3 C30 -100.4(6) . . . . ?
Si3 N4 Si4 C33 -50.6(7) . . . . ?
Dy1 N4 Si4 C33 127.4(6) . . . . ?
Si3 N4 Si4 C32 70.2(6) . . . . ?
Dy1 N4 Si4 C32 -111.7(6) . . . . ?
Si3 N4 Si4 C34 -169.6(5) . . . . ?
Dy1 N4 Si4 C34 8.5(6) . . . . ?
Si6 N5 Si5 C35 -163.7(5) . . . . ?
Li1 N5 Si5 C35 -61.7(6) . . . . ?
Dy1 N5 Si5 C35 38.8(6) . . . . ?
Si6 N5 Si5 C37 -45.6(6) . . . . ?
Li1 N5 Si5 C37 56.5(6) . . . . ?
Dy1 N5 Si5 C37 156.9(4) . . . . ?
Si6 N5 Si5 C36 77.4(5) . . . . ?
Li1 N5 Si5 C36 179.5(6) . . . . ?
Dy1 N5 Si5 C36 -80.1(5) . . . . ?
Si5 N5 Si6 C38 -34.2(6) . . . . ?
Li1 N5 Si6 C38 -144.2(6) . . . . ?
Dy1 N5 Si6 C38 126.7(5) . . . . ?
Si5 N5 Si6 C39 -156.6(4) . . . . ?
Li1 N5 Si6 C39 93.3(6) . . . . ?
Dy1 N5 Si6 C39 4.3(5) . . . . ?
Si5 N5 Si6 C40 86.3(5) . . . . ?
Li1 N5 Si6 C40 -23.7(6) . . . . ?
Dy1 N5 Si6 C40 -112.8(4) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.119 0.473 0.250 550 91 ' '
2 -0.255 0.973 0.250 551 90 ' '
3 -0.120 0.027 0.750 551 92 ' '
4 -0.259 0.527 0.750 551 92 ' '
5 0.130 0.120 0.046 33 3 ' '
6 0.130 0.380 0.546 32 3 ' '
7 0.370 0.620 0.046 33 3 ' '
8 0.370 0.880 0.546 33 3 ' '
9 0.630 0.120 0.454 33 4 ' '
10 0.630 0.380 0.954 33 4 ' '
11 0.870 0.620 0.454 34 4 ' '
12 0.870 0.880 0.954 33 5 ' '
_platon_squeeze_details          
;
;
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.69
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.601
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.145
####################################################################### 
# 
# 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_5
_audit_block_doi                 10.5517/cc1462s6
_database_code_depnum_ccdc_archive 'CCDC 1048537'
_audit_update_record             
;
2015-03-25 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H82 Li N6 O2 Si4 Sm'
_chemical_formula_weight         1140.93

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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   16.5667(12)
_cell_length_b                   17.4682(12)
_cell_length_c                   22.5078(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.0710(10)
_cell_angle_gamma                90.00
_cell_volume                     6318.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2388
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8589
_exptl_absorpt_correction_T_max  0.8848
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            54457
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         27.80
_reflns_number_total             14810
_reflns_number_gt                9364
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0460P)²+2.9677P] 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         14810
_refine_ls_number_parameters     651
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1151
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.040
_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
C1 C 0.8856(2) 0.3192(2) 0.99844(17) 0.0583(9) Uani 1 1 d . . .
C2 C 0.9498(3) 0.3264(2) 1.0515(2) 0.0747(11) Uani 1 1 d . . .
H2 H 0.9895 0.3647 1.0543 0.090 Uiso 1 1 calc R . .
C3 C 0.9541(3) 0.2772(3) 1.0991(2) 0.0761(12) Uani 1 1 d . . .
H3 H 0.9979 0.2807 1.1338 0.091 Uiso 1 1 calc R . .
C4 C 0.8919(2) 0.2208(2) 1.09593(17) 0.0609(9) Uani 1 1 d . . .
C5 C 0.8894(3) 0.1680(3) 1.14281(18) 0.0736(11) Uani 1 1 d . . .
H5 H 0.9314 0.1678 1.1788 0.088 Uiso 1 1 calc R . .
C6 C 0.8261(3) 0.1179(3) 1.13534(19) 0.0779(12) Uani 1 1 d . . .
H6 H 0.8257 0.0827 1.1663 0.094 Uiso 1 1 calc R . .
C7 C 0.7609(2) 0.1171(2) 1.08249(18) 0.0686(10) Uani 1 1 d . . .
H7 H 0.7179 0.0818 1.0791 0.082 Uiso 1 1 calc R . .
C8 C 0.7597(2) 0.1679(2) 1.03536(15) 0.0538(8) Uani 1 1 d . . .
C9 C 0.8276(2) 0.2194(2) 1.04140(15) 0.0515(8) Uani 1 1 d . . .
C10 C 0.8764(2) 0.3726(2) 0.94495(17) 0.0620(9) Uani 1 1 d . . .
H10 H 0.8328 0.3653 0.9105 0.074 Uiso 1 1 calc R . .
C11 C 0.9098(2) 0.4779(2) 0.89540(17) 0.0628(9) Uani 1 1 d . . .
C12 C 0.9587(3) 0.4743(2) 0.85374(19) 0.0689(10) Uani 1 1 d . . .
C13 C 0.9473(3) 0.5282(3) 0.8080(2) 0.0813(12) Uani 1 1 d . . .
H13 H 0.9785 0.5250 0.7789 0.098 Uiso 1 1 calc R . .
C14 C 0.8913(3) 0.5861(3) 0.8043(2) 0.0919(14) Uani 1 1 d . . .
H14 H 0.8857 0.6232 0.7740 0.110 Uiso 1 1 calc R . .
C15 C 0.8433(3) 0.5887(3) 0.8462(2) 0.1006(16) Uani 1 1 d . . .
H15 H 0.8048 0.6281 0.8435 0.121 Uiso 1 1 calc R . .
C16 C 0.8500(3) 0.5354(3) 0.8918(2) 0.0856(13) Uani 1 1 d . . .
C17 C 1.0201(4) 0.4104(3) 0.8556(3) 0.1104(19) Uani 1 1 d . . .
H17 H 1.0308 0.3862 0.8960 0.133 Uiso 1 1 calc R . .
C18 C 0.9792(6) 0.3499(4) 0.8066(3) 0.182(4) Uani 1 1 d . . .
H18A H 0.9292 0.3309 0.8157 0.274 Uiso 1 1 calc R . .
H18B H 1.0172 0.3083 0.8071 0.274 Uiso 1 1 calc R . .
H18C H 0.9659 0.3732 0.7668 0.274 Uiso 1 1 calc R . .
C19 C 1.1018(4) 0.4374(5) 0.8450(4) 0.202(4) Uani 1 1 d . . .
H19A H 1.0919 0.4649 0.8070 0.304 Uiso 1 1 calc R . .
H19B H 1.1367 0.3940 0.8433 0.304 Uiso 1 1 calc R . .
H19C H 1.1288 0.4704 0.8779 0.304 Uiso 1 1 calc R . .
C20 C 0.7945(4) 0.5394(4) 0.9375(3) 0.123(2) Uani 1 1 d U . .
H20 H 0.7959 0.4892 0.9571 0.148 Uiso 1 1 calc R . .
C21 C 0.7083(4) 0.5586(5) 0.9100(3) 0.167(3) Uani 1 1 d U . .
H21A H 0.6748 0.5458 0.9379 0.250 Uiso 1 1 calc R . .
H21B H 0.6893 0.5302 0.8727 0.250 Uiso 1 1 calc R . .
H21C H 0.7038 0.6124 0.9012 0.250 Uiso 1 1 calc R . .
C22 C 0.8296(5) 0.5935(7) 0.9831(4) 0.234(4) Uani 1 1 d U . .
H22A H 0.8241 0.6439 0.9655 0.351 Uiso 1 1 calc R . .
H22B H 0.8875 0.5821 0.9993 0.351 Uiso 1 1 calc R . .
H22C H 0.8011 0.5913 1.0154 0.351 Uiso 1 1 calc R . .
C23 C 0.7571(2) 0.2247(2) 0.79340(15) 0.0515(8) Uani 1 1 d . . .
C24 C 0.7481(3) 0.2545(2) 0.73435(17) 0.0669(10) Uani 1 1 d . . .
H24 H 0.7784 0.2341 0.7083 0.080 Uiso 1 1 calc R . .
C25 C 0.6948(3) 0.3133(2) 0.71549(17) 0.0696(11) Uani 1 1 d . . .
H25 H 0.6875 0.3321 0.6759 0.084 Uiso 1 1 calc R . .
C26 C 0.6507(2) 0.3462(2) 0.75463(16) 0.0565(9) Uani 1 1 d . . .
C27 C 0.5957(3) 0.4088(2) 0.73927(19) 0.0756(12) Uani 1 1 d . . .
H27 H 0.5873 0.4317 0.7009 0.091 Uiso 1 1 calc R . .
C28 C 0.5557(3) 0.4352(3) 0.7804(2) 0.0838(13) Uani 1 1 d . . .
H28 H 0.5194 0.4763 0.7698 0.101 Uiso 1 1 calc R . .
C29 C 0.5673(2) 0.4026(2) 0.83845(19) 0.0739(11) Uani 1 1 d . . .
H29 H 0.5383 0.4224 0.8655 0.089 Uiso 1 1 calc R . .
C30 C 0.6202(2) 0.3422(2) 0.85657(16) 0.0567(9) Uani 1 1 d . . .
C31 C 0.66371(19) 0.31355(19) 0.81377(15) 0.0490(8) Uani 1 1 d . . .
C32 C 0.8113(2) 0.1587(2) 0.81605(17) 0.0596(9) Uani 1 1 d . . .
H32 H 0.8368 0.1329 0.7894 0.072 Uiso 1 1 calc R . .
C33 C 0.8780(2) 0.0722(2) 0.88987(15) 0.0562(9) Uani 1 1 d . . .
C34 C 0.9630(2) 0.0765(2) 0.89082(16) 0.0625(9) Uani 1 1 d . . .
C35 C 1.0114(2) 0.0125(3) 0.91177(18) 0.0725(11) Uani 1 1 d . . .
H35 H 1.0679 0.0137 0.9129 0.087 Uiso 1 1 calc R . .
C36 C 0.9784(3) -0.0520(2) 0.93071(17) 0.0730(11) Uani 1 1 d . . .
H36 H 1.0123 -0.0942 0.9439 0.088 Uiso 1 1 calc R . .
C37 C 0.8953(2) -0.0548(2) 0.93025(16) 0.0656(10) Uani 1 1 d . . .
H37 H 0.8735 -0.0989 0.9434 0.079 Uiso 1 1 calc R . .
C38 C 0.8438(2) 0.0073(2) 0.91054(16) 0.0584(9) Uani 1 1 d . . .
C39 C 1.0038(2) 0.1480(3) 0.8738(2) 0.0752(11) Uani 1 1 d . . .
H39 H 0.9589 0.1830 0.8542 0.090 Uiso 1 1 calc R . .
C40 C 1.0554(5) 0.1334(4) 0.8281(3) 0.171(3) Uani 1 1 d . . .
H40A H 1.0818 0.1802 0.8206 0.256 Uiso 1 1 calc R . .
H40B H 1.0202 0.1151 0.7904 0.256 Uiso 1 1 calc R . .
H40C H 1.0972 0.0957 0.8443 0.256 Uiso 1 1 calc R . .
C41 C 1.0544(4) 0.1883(3) 0.9298(3) 0.124(2) Uani 1 1 d . . .
H41A H 1.0194 0.2007 0.9567 0.186 Uiso 1 1 calc R . .
H41B H 1.0776 0.2344 0.9177 0.186 Uiso 1 1 calc R . .
H41C H 1.0987 0.1553 0.9507 0.186 Uiso 1 1 calc R . .
C42 C 0.7518(2) 0.0032(2) 0.90887(19) 0.0700(11) Uani 1 1 d . . .
H42 H 0.7325 0.0560 0.9109 0.084 Uiso 1 1 calc R . .
C43 C 0.7029(3) -0.0300(3) 0.8486(3) 0.121(2) Uani 1 1 d . . .
H43A H 0.7166 -0.0029 0.8153 0.182 Uiso 1 1 calc R . .
H43B H 0.6444 -0.0252 0.8459 0.182 Uiso 1 1 calc R . .
H43C H 0.7168 -0.0832 0.8464 0.182 Uiso 1 1 calc R . .
C44 C 0.7340(3) -0.0393(3) 0.9633(3) 0.1123(18) Uani 1 1 d . . .
H44A H 0.7476 -0.0925 0.9608 0.168 Uiso 1 1 calc R . .
H44B H 0.6761 -0.0344 0.9627 0.168 Uiso 1 1 calc R . .
H44C H 0.7671 -0.0180 1.0006 0.168 Uiso 1 1 calc R . .
C45 C 0.5392(3) 0.0915(3) 0.8798(3) 0.138(3) Uani 1 1 d . . .
H45A H 0.5874 0.1217 0.8792 0.208 Uiso 1 1 calc R . .
H45B H 0.5355 0.0494 0.8519 0.208 Uiso 1 1 calc R . .
H45C H 0.5437 0.0723 0.9204 0.208 Uiso 1 1 calc R . .
C46 C 0.4440(4) 0.1874(4) 0.7777(2) 0.123(2) Uani 1 1 d . . .
H46A H 0.3965 0.2196 0.7626 0.184 Uiso 1 1 calc R . .
H46B H 0.4419 0.1444 0.7507 0.184 Uiso 1 1 calc R . .
H46C H 0.4940 0.2161 0.7794 0.184 Uiso 1 1 calc R . .
C47 C 0.3521(4) 0.0883(3) 0.8497(3) 0.148(3) Uani 1 1 d . . .
H47A H 0.3529 0.0669 0.8891 0.222 Uiso 1 1 calc R . .
H47B H 0.3543 0.0477 0.8213 0.222 Uiso 1 1 calc R . .
H47C H 0.3018 0.1172 0.8353 0.222 Uiso 1 1 calc R . .
C48 C 0.3293(4) 0.3331(4) 0.8320(3) 0.148(3) Uani 1 1 d . . .
H48A H 0.3736 0.3518 0.8152 0.222 Uiso 1 1 calc R . .
H48B H 0.2936 0.3749 0.8366 0.222 Uiso 1 1 calc R . .
H48C H 0.2978 0.2955 0.8050 0.222 Uiso 1 1 calc R . .
C49 C 0.2878(4) 0.2474(4) 0.9375(5) 0.175(4) Uani 1 1 d . . .
H49A H 0.2574 0.2113 0.9083 0.262 Uiso 1 1 calc R . .
H49B H 0.2511 0.2876 0.9436 0.262 Uiso 1 1 calc R . .
H49C H 0.3102 0.2219 0.9757 0.262 Uiso 1 1 calc R . .
C50 C 0.4201(3) 0.3692(3) 0.9608(2) 0.0948(15) Uani 1 1 d . . .
H50A H 0.4408 0.3497 1.0016 0.142 Uiso 1 1 calc R . .
H50B H 0.3781 0.4071 0.9608 0.142 Uiso 1 1 calc R . .
H50C H 0.4649 0.3919 0.9469 0.142 Uiso 1 1 calc R . .
C51 C 0.5097(3) 0.1251(3) 1.0556(2) 0.1075(17) Uani 1 1 d . . .
H51A H 0.4706 0.1418 1.0191 0.161 Uiso 1 1 calc R . .
H51B H 0.4850 0.0856 1.0750 0.161 Uiso 1 1 calc R . .
H51C H 0.5587 0.1056 1.0452 0.161 Uiso 1 1 calc R . .
C52 C 0.4416(4) 0.2410(3) 1.1303(3) 0.136(3) Uani 1 1 d . . .
H52A H 0.4548 0.2815 1.1600 0.204 Uiso 1 1 calc R . .
H52B H 0.4174 0.1989 1.1473 0.204 Uiso 1 1 calc R . .
H52C H 0.4028 0.2594 1.0943 0.204 Uiso 1 1 calc R . .
C53 C 0.6097(4) 0.1697(4) 1.1809(2) 0.136(2) Uani 1 1 d . . .
H53A H 0.6617 0.1552 1.1724 0.204 Uiso 1 1 calc R . .
H53B H 0.5845 0.1257 1.1946 0.204 Uiso 1 1 calc R . .
H53C H 0.6193 0.2083 1.2122 0.204 Uiso 1 1 calc R . .
C54 C 0.6703(4) 0.4086(3) 1.0442(3) 0.1172(19) Uani 1 1 d . . .
H54A H 0.7074 0.3763 1.0287 0.176 Uiso 1 1 calc R . .
H54B H 0.6990 0.4542 1.0613 0.176 Uiso 1 1 calc R . .
H54C H 0.6236 0.4221 1.0113 0.176 Uiso 1 1 calc R . .
C55 C 0.5655(4) 0.4234(3) 1.1347(3) 0.130(2) Uani 1 1 d . . .
H55A H 0.5193 0.4388 1.1021 0.195 Uiso 1 1 calc R . .
H55B H 0.5970 0.4678 1.1516 0.195 Uiso 1 1 calc R . .
H55C H 0.5451 0.3982 1.1661 0.195 Uiso 1 1 calc R . .
C56 C 0.7281(4) 0.3385(4) 1.1666(3) 0.165(3) Uani 1 1 d . . .
H56A H 0.7122 0.3246 1.2035 0.248 Uiso 1 1 calc R . .
H56B H 0.7616 0.3840 1.1738 0.248 Uiso 1 1 calc R . .
H56C H 0.7595 0.2975 1.1548 0.248 Uiso 1 1 calc R . .
Li1 Li 0.7398(4) 0.2232(4) 0.9205(3) 0.0701(18) Uani 1 1 d . . .
N1 N 0.82667(17) 0.26688(15) 0.99296(13) 0.0509(7) Uani 1 1 d . . .
N2 N 0.92536(19) 0.42567(19) 0.94579(15) 0.0683(8) Uani 1 1 d . . .
N3 N 0.71585(16) 0.25352(15) 0.83182(13) 0.0502(6) Uani 1 1 d . . .
N4 N 0.82361(17) 0.13642(16) 0.87067(13) 0.0541(7) Uani 1 1 d . . .
N5 N 0.45050(18) 0.22342(18) 0.90820(16) 0.0679(9) Uani 1 1 d . . .
N6 N 0.58238(19) 0.27638(18) 1.07325(14) 0.0649(8) Uani 1 1 d . . .
O1 O 0.69649(14) 0.17136(14) 0.98500(10) 0.0598(6) Uani 1 1 d . . .
O2 O 0.63301(14) 0.30813(15) 0.91088(11) 0.0645(7) Uani 1 1 d . . .
Si1 Si 0.44361(7) 0.15223(8) 0.85615(6) 0.0830(4) Uani 1 1 d . . .
Si2 Si 0.37406(7) 0.28885(8) 0.90840(7) 0.0870(4) Uani 1 1 d . . .
Si3 Si 0.53887(9) 0.20834(9) 1.10976(6) 0.0904(4) Uani 1 1 d . . .
Si4 Si 0.63303(8) 0.35666(8) 1.10431(6) 0.0794(3) Uani 1 1 d . . .
Sm1 Sm 0.577544(11) 0.241918(11) 0.974495(9) 0.05798(8) Uani 1 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
C1 N1 1.321(4) . ?
C1 C2 1.398(5) . ?
C1 C10 1.501(5) . ?
C2 C3 1.362(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.414(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.410(5) . ?
C4 C9 1.417(5) . ?
C5 C6 1.345(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.399(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.380(5) . ?
C7 H7 0.9300 . ?
C8 O1 1.345(4) . ?
C8 C9 1.421(5) . ?
C8 Li1 2.704(7) . ?
C9 N1 1.367(4) . ?
C9 Li1 2.757(7) . ?
C10 N2 1.229(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(5) . ?
C11 C16 1.399(5) . ?
C11 N2 1.430(5) . ?
C12 C13 1.373(5) . ?
C12 C17 1.505(6) . ?
C13 C14 1.360(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.369(6) . ?
C15 H15 0.9300 . ?
C16 C20 1.537(7) . ?
C17 C19 1.507(8) . ?
C17 C18 1.558(9) . ?
C17 H17 0.9800 . ?
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 C22 1.412(10) . ?
C20 C21 1.451(8) . ?
C20 H20 0.9800 . ?
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 N3 1.326(4) . ?
C23 C24 1.402(5) . ?
C23 C32 1.473(5) . ?
C24 C25 1.353(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.412(5) . ?
C26 C31 1.416(4) . ?
C27 C28 1.343(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.396(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.369(5) . ?
C29 H29 0.9300 . ?
C30 O2 1.329(4) . ?
C30 C31 1.426(5) . ?
C31 N3 1.356(4) . ?
C32 N4 1.258(4) . ?
C32 H32 0.9300 . ?
C33 C38 1.397(5) . ?
C33 C34 1.406(5) . ?
C33 N4 1.438(4) . ?
C34 C35 1.389(5) . ?
C34 C39 1.513(6) . ?
C35 C36 1.365(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.375(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.384(5) . ?
C37 H37 0.9300 . ?
C38 C42 1.518(5) . ?
C39 C41 1.508(6) . ?
C39 C40 1.511(6) . ?
C39 H39 0.9800 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.516(6) . ?
C42 C44 1.521(6) . ?
C42 H42 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 Si1 1.873(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 Si1 1.872(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 Si1 1.861(5) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 Si2 1.866(6) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 Si2 1.858(6) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 Si2 1.872(5) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 Si3 1.882(5) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 Si3 1.870(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 Si3 1.866(5) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 Si4 1.855(5) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 Si4 1.858(5) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 Si4 1.865(5) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
Li1 O1 1.987(7) . ?
Li1 N3 2.009(7) . ?
Li1 N1 2.043(7) . ?
Li1 O2 2.278(7) . ?
Li1 N4 2.498(8) . ?
Li1 Sm1 3.225(7) . ?
N5 Si1 1.693(3) . ?
N5 Si2 1.707(3) . ?
N5 Sm1 2.288(3) . ?
N6 Si4 1.695(4) . ?
N6 Si3 1.702(3) . ?
N6 Sm1 2.285(3) . ?
O1 Sm1 2.287(2) . ?
O2 Sm1 2.207(2) . ?
Si1 Sm1 3.4057(12) . ?

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
N1 C1 C2 122.2(4) . . ?
N1 C1 C10 115.2(3) . . ?
C2 C1 C10 122.5(4) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 124.8(4) . . ?
C5 C4 C9 119.0(4) . . ?
C3 C4 C9 116.2(4) . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 122.0(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
O1 C8 C7 122.7(3) . . ?
O1 C8 C9 119.2(3) . . ?
C7 C8 C9 118.1(3) . . ?
O1 C8 Li1 44.7(2) . . ?
C7 C8 Li1 160.1(3) . . ?
C9 C8 Li1 77.0(2) . . ?
N1 C9 C4 122.7(3) . . ?
N1 C9 C8 116.9(3) . . ?
C4 C9 C8 120.3(3) . . ?
N1 C9 Li1 45.4(2) . . ?
C4 C9 Li1 163.7(3) . . ?
C8 C9 Li1 72.9(2) . . ?
N2 C10 C1 121.2(4) . . ?
N2 C10 H10 119.4 . . ?
C1 C10 H10 119.4 . . ?
C12 C11 C16 121.1(4) . . ?
C12 C11 N2 119.1(4) . . ?
C16 C11 N2 119.6(4) . . ?
C13 C12 C11 118.7(4) . . ?
C13 C12 C17 119.9(4) . . ?
C11 C12 C17 121.3(4) . . ?
C14 C13 C12 121.6(4) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 118.8(4) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 C15 C14 122.4(4) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C11 117.3(4) . . ?
C15 C16 C20 121.2(4) . . ?
C11 C16 C20 121.5(4) . . ?
C12 C17 C19 113.0(5) . . ?
C12 C17 C18 108.0(5) . . ?
C19 C17 C18 110.7(6) . . ?
C12 C17 H17 108.3 . . ?
C19 C17 H17 108.3 . . ?
C18 C17 H17 108.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 110.1(6) . . ?
C22 C20 C16 108.0(7) . . ?
C21 C20 C16 114.3(5) . . ?
C22 C20 H20 108.1 . . ?
C21 C20 H20 108.1 . . ?
C16 C20 H20 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 121.6(3) . . ?
N3 C23 C32 116.0(3) . . ?
C24 C23 C32 122.4(3) . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121.0(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C27 124.7(4) . . ?
C25 C26 C31 116.4(3) . . ?
C27 C26 C31 118.9(4) . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 121.8(4) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C30 C29 C28 121.7(4) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
O2 C30 C29 124.5(3) . . ?
O2 C30 C31 118.1(3) . . ?
C29 C30 C31 117.4(3) . . ?
N3 C31 C26 122.2(3) . . ?
N3 C31 C30 117.3(3) . . ?
C26 C31 C30 120.5(3) . . ?
N4 C32 C23 121.4(3) . . ?
N4 C32 H32 119.3 . . ?
C23 C32 H32 119.3 . . ?
C38 C33 C34 121.6(3) . . ?
C38 C33 N4 117.3(3) . . ?
C34 C33 N4 121.0(3) . . ?
C35 C34 C33 117.1(4) . . ?
C35 C34 C39 119.6(4) . . ?
C33 C34 C39 123.2(3) . . ?
C36 C35 C34 121.9(4) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C37 120.1(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 120.9(4) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C33 118.3(4) . . ?
C37 C38 C42 120.6(4) . . ?
C33 C38 C42 121.0(3) . . ?
C41 C39 C40 110.8(5) . . ?
C41 C39 C34 111.4(4) . . ?
C40 C39 C34 113.3(4) . . ?
C41 C39 H39 107.0 . . ?
C40 C39 H39 107.0 . . ?
C34 C39 H39 107.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C38 110.8(4) . . ?
C43 C42 C44 111.5(4) . . ?
C38 C42 C44 113.1(4) . . ?
C43 C42 H42 107.0 . . ?
C38 C42 H42 107.0 . . ?
C44 C42 H42 107.0 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si1 C45 H45A 109.5 . . ?
Si1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si1 C46 H46A 109.5 . . ?
Si1 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si1 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si1 C47 H47A 109.5 . . ?
Si1 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si1 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si2 C48 H48A 109.5 . . ?
Si2 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si2 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si2 C49 H49A 109.5 . . ?
Si2 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si2 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si2 C50 H50A 109.5 . . ?
Si2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si3 C51 H51A 109.5 . . ?
Si3 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si3 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si3 C52 H52A 109.5 . . ?
Si3 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si3 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si3 C53 H53A 109.5 . . ?
Si3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si4 C54 H54A 109.5 . . ?
Si4 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si4 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si4 C55 H55A 109.5 . . ?
Si4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si4 C56 H56A 109.5 . . ?
Si4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O1 Li1 N3 145.8(4) . . ?
O1 Li1 N1 84.1(3) . . ?
N3 Li1 N1 128.7(4) . . ?
O1 Li1 O2 87.5(3) . . ?
N3 Li1 O2 76.9(2) . . ?
N1 Li1 O2 102.3(3) . . ?
O1 Li1 N4 113.0(3) . . ?
N3 Li1 N4 73.2(2) . . ?
N1 Li1 N4 103.0(3) . . ?
O2 Li1 N4 148.9(3) . . ?
O1 Li1 C8 28.41(13) . . ?
N3 Li1 C8 173.1(4) . . ?
N1 Li1 C8 58.10(19) . . ?
O2 Li1 C8 103.6(3) . . ?
N4 Li1 C8 105.1(3) . . ?
O1 Li1 C9 57.69(18) . . ?
N3 Li1 C9 156.4(3) . . ?
N1 Li1 C9 28.43(14) . . ?
O2 Li1 C9 108.7(3) . . ?
N4 Li1 C9 102.2(2) . . ?
C8 Li1 C9 30.14(12) . . ?
O1 Li1 Sm1 44.67(15) . . ?
N3 Li1 Sm1 111.5(3) . . ?
N1 Li1 Sm1 98.7(3) . . ?
O2 Li1 Sm1 43.17(13) . . ?
N4 Li1 Sm1 146.7(3) . . ?
C8 Li1 Sm1 66.10(15) . . ?
C9 Li1 Sm1 85.32(18) . . ?
C1 N1 C9 118.7(3) . . ?
C1 N1 Li1 134.0(3) . . ?
C9 N1 Li1 106.2(3) . . ?
C10 N2 C11 118.6(3) . . ?
C23 N3 C31 119.4(3) . . ?
C23 N3 Li1 122.6(3) . . ?
C31 N3 Li1 117.3(3) . . ?
C32 N4 C33 118.4(3) . . ?
C32 N4 Li1 106.0(3) . . ?
C33 N4 Li1 135.6(3) . . ?
Si1 N5 Si2 124.64(19) . . ?
Si1 N5 Sm1 116.84(15) . . ?
Si2 N5 Sm1 117.99(17) . . ?
Si4 N6 Si3 127.1(2) . . ?
Si4 N6 Sm1 121.05(16) . . ?
Si3 N6 Sm1 111.53(17) . . ?
C8 O1 Li1 106.9(3) . . ?
C8 O1 Sm1 125.9(2) . . ?
Li1 O1 Sm1 97.7(2) . . ?
C30 O2 Sm1 146.4(2) . . ?
C30 O2 Li1 109.0(3) . . ?
Sm1 O2 Li1 91.91(18) . . ?
N5 Si1 C47 114.3(2) . . ?
N5 Si1 C46 113.4(2) . . ?
C47 Si1 C46 108.2(3) . . ?
N5 Si1 C45 108.0(2) . . ?
C47 Si1 C45 107.4(3) . . ?
C46 Si1 C45 104.9(3) . . ?
N5 Si1 Sm1 36.82(10) . . ?
C47 Si1 Sm1 134.5(2) . . ?
C46 Si1 Sm1 115.9(2) . . ?
C45 Si1 Sm1 72.13(17) . . ?
N5 Si2 C49 112.0(3) . . ?
N5 Si2 C48 113.8(2) . . ?
C49 Si2 C48 108.6(4) . . ?
N5 Si2 C50 108.35(19) . . ?
C49 Si2 C50 107.5(3) . . ?
C48 Si2 C50 106.2(3) . . ?
N6 Si3 C53 114.5(2) . . ?
N6 Si3 C52 113.5(2) . . ?
C53 Si3 C52 107.3(3) . . ?
N6 Si3 C51 107.39(19) . . ?
C53 Si3 C51 106.5(3) . . ?
C52 Si3 C51 107.1(3) . . ?
N6 Si4 C54 108.8(2) . . ?
N6 Si4 C55 112.9(2) . . ?
C54 Si4 C55 107.4(3) . . ?
N6 Si4 C56 114.4(2) . . ?
C54 Si4 C56 105.2(3) . . ?
C55 Si4 C56 107.7(3) . . ?
O2 Sm1 N6 124.83(11) . . ?
O2 Sm1 O1 82.26(8) . . ?
N6 Sm1 O1 102.46(10) . . ?
O2 Sm1 N5 96.49(11) . . ?
N6 Sm1 N5 118.73(11) . . ?
O1 Sm1 N5 128.62(10) . . ?
O2 Sm1 Li1 44.93(14) . . ?
N6 Sm1 Li1 123.91(14) . . ?
O1 Sm1 Li1 37.64(13) . . ?
N5 Sm1 Li1 117.32(14) . . ?
O2 Sm1 Si1 91.64(7) . . ?
N6 Sm1 Si1 138.07(9) . . ?
O1 Sm1 Si1 102.36(6) . . ?
N5 Sm1 Si1 26.33(8) . . ?
Li1 Sm1 Si1 95.90(12) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.80
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.523
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_6
_audit_block_doi                 10.5517/cc1462t7
_database_code_depnum_ccdc_archive 'CCDC 1048538'
_audit_update_record             
;
2015-03-25 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H82 Er Li N6 O2 Si4'
_chemical_formula_weight         1157.84

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'
Li Li -0.0003 0.0001 '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'
Er Er -0.2586 4.9576 '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   P2(1)/n

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

_cell_length_a                   16.4571(15)
_cell_length_b                   17.6102(16)
_cell_length_c                   22.308(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.2790(10)
_cell_angle_gamma                90.00
_cell_volume                     6265.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            pinkle
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2412
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7399
_exptl_absorpt_correction_T_max  0.7693
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44071
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11042
_reflns_number_gt                8627
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0700P)²+0.5792P] 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         11042
_refine_ls_number_parameters     651
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.1163
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.089
_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
C1 C 0.8833(2) 0.3183(2) 0.99847(17) 0.0531(9) Uani 1 1 d . . .
C2 C 0.9492(3) 0.3252(3) 1.0520(2) 0.0681(11) Uani 1 1 d . . .
H2 H 0.9891 0.3632 1.0547 0.082 Uiso 1 1 calc R . .
C3 C 0.9543(3) 0.2763(3) 1.0992(2) 0.0708(12) Uani 1 1 d . . .
H3 H 0.9993 0.2794 1.1338 0.085 Uiso 1 1 calc R . .
C4 C 0.8914(2) 0.2201(2) 1.09665(18) 0.0565(9) Uani 1 1 d . . .
C5 C 0.8906(3) 0.1681(3) 1.14449(19) 0.0708(12) Uani 1 1 d . . .
H5 H 0.9332 0.1684 1.1807 0.085 Uiso 1 1 calc R . .
C6 C 0.8276(3) 0.1184(3) 1.1371(2) 0.0738(13) Uani 1 1 d . . .
H6 H 0.8281 0.0834 1.1684 0.089 Uiso 1 1 calc R . .
C7 C 0.7607(3) 0.1166(2) 1.08408(19) 0.0674(11) Uani 1 1 d . . .
H7 H 0.7182 0.0810 1.0810 0.081 Uiso 1 1 calc R . .
C8 C 0.7575(2) 0.1673(2) 1.03660(16) 0.0517(9) Uani 1 1 d . . .
C9 C 0.8258(2) 0.2187(2) 1.04193(16) 0.0481(8) Uani 1 1 d . . .
C10 C 0.8739(2) 0.3708(2) 0.94495(17) 0.0562(9) Uani 1 1 d . . .
H10 H 0.8293 0.3641 0.9105 0.067 Uiso 1 1 calc R . .
C11 C 0.9097(2) 0.4761(2) 0.89489(17) 0.0553(9) Uani 1 1 d . . .
C12 C 0.9593(3) 0.4718(2) 0.85274(19) 0.0608(10) Uani 1 1 d . . .
C13 C 0.9492(3) 0.5259(3) 0.8074(2) 0.0744(12) Uani 1 1 d . . .
H13 H 0.9808 0.5227 0.7782 0.089 Uiso 1 1 calc R . .
C14 C 0.8936(3) 0.5849(3) 0.8042(2) 0.0829(14) Uani 1 1 d . . .
H14 H 0.8888 0.6223 0.7741 0.100 Uiso 1 1 calc R . .
C15 C 0.8454(3) 0.5875(3) 0.8461(2) 0.0896(15) Uani 1 1 d . . .
H15 H 0.8079 0.6275 0.8440 0.107 Uiso 1 1 calc R . .
C16 C 0.8501(3) 0.5335(3) 0.8910(2) 0.0759(13) Uani 1 1 d . . .
C17 C 1.0184(4) 0.4067(3) 0.8537(3) 0.0937(17) Uani 1 1 d . . .
H17 H 1.0291 0.3826 0.8945 0.112 Uiso 1 1 calc R . .
C18 C 0.9757(6) 0.3478(4) 0.8049(3) 0.152(3) Uani 1 1 d . . .
H18A H 0.9268 0.3279 0.8156 0.228 Uiso 1 1 calc R . .
H18B H 1.0141 0.3071 0.8037 0.228 Uiso 1 1 calc R . .
H18C H 0.9596 0.3716 0.7650 0.228 Uiso 1 1 calc R . .
C19 C 1.1013(4) 0.4308(5) 0.8426(4) 0.172(4) Uani 1 1 d . . .
H19A H 1.0921 0.4548 0.8028 0.258 Uiso 1 1 calc R . .
H19B H 1.1364 0.3871 0.8437 0.258 Uiso 1 1 calc R . .
H19C H 1.1281 0.4660 0.8742 0.258 Uiso 1 1 calc R . .
C20 C 0.7951(4) 0.5397(4) 0.9363(3) 0.1020(18) Uani 1 1 d U . .
H20 H 0.7940 0.4892 0.9545 0.122 Uiso 1 1 calc R . .
C21 C 0.7083(4) 0.5606(5) 0.9094(3) 0.145(3) Uani 1 1 d U . .
H21A H 0.6768 0.5561 0.9402 0.217 Uiso 1 1 calc R . .
H21B H 0.6850 0.5274 0.8754 0.217 Uiso 1 1 calc R . .
H21C H 0.7059 0.6121 0.8949 0.217 Uiso 1 1 calc R . .
C22 C 0.8322(5) 0.5894(7) 0.9858(4) 0.203(4) Uani 1 1 d U . .
H22A H 0.8299 0.6407 0.9708 0.305 Uiso 1 1 calc R . .
H22B H 0.8896 0.5751 1.0026 0.305 Uiso 1 1 calc R . .
H22C H 0.8022 0.5860 1.0176 0.305 Uiso 1 1 calc R . .
C23 C 0.7530(2) 0.2244(2) 0.79295(16) 0.0481(8) Uani 1 1 d . . .
C24 C 0.7441(3) 0.2552(2) 0.7340(2) 0.0616(11) Uani 1 1 d . . .
H24 H 0.7737 0.2347 0.7073 0.074 Uiso 1 1 calc R . .
C25 C 0.6922(3) 0.3151(2) 0.71591(18) 0.0630(10) Uani 1 1 d . . .
H25 H 0.6856 0.3352 0.6765 0.076 Uiso 1 1 calc R . .
C26 C 0.6485(2) 0.3467(2) 0.75610(17) 0.0546(9) Uani 1 1 d . . .
C27 C 0.5942(3) 0.4106(2) 0.7418(2) 0.0683(11) Uani 1 1 d . . .
H27 H 0.5859 0.4348 0.7037 0.082 Uiso 1 1 calc R . .
C28 C 0.5549(3) 0.4354(3) 0.7844(2) 0.0773(13) Uani 1 1 d . . .
H28 H 0.5193 0.4770 0.7748 0.093 Uiso 1 1 calc R . .
C29 C 0.5651(3) 0.4017(3) 0.8417(2) 0.0695(12) Uani 1 1 d . . .
H29 H 0.5360 0.4209 0.8692 0.083 Uiso 1 1 calc R . .
C30 C 0.6174(2) 0.3403(2) 0.85882(17) 0.0522(9) Uani 1 1 d . . .
C31 C 0.6604(2) 0.3132(2) 0.81488(15) 0.0457(8) Uani 1 1 d . . .
C32 C 0.8076(2) 0.1587(2) 0.81488(17) 0.0547(9) Uani 1 1 d . . .
H32 H 0.8332 0.1338 0.7877 0.066 Uiso 1 1 calc R . .
C33 C 0.8753(2) 0.0717(2) 0.88913(16) 0.0523(9) Uani 1 1 d . . .
C34 C 0.9610(2) 0.0767(2) 0.89006(17) 0.0583(10) Uani 1 1 d . . .
C35 C 1.0107(3) 0.0134(3) 0.91079(18) 0.0671(11) Uani 1 1 d . . .
H35 H 1.0675 0.0149 0.9118 0.080 Uiso 1 1 calc R . .
C36 C 0.9778(3) -0.0509(3) 0.92971(18) 0.0693(12) Uani 1 1 d . . .
H36 H 1.0123 -0.0926 0.9427 0.083 Uiso 1 1 calc R . .
C37 C 0.8945(3) -0.0545(2) 0.92983(17) 0.0610(10) Uani 1 1 d . . .
H37 H 0.8732 -0.0986 0.9432 0.073 Uiso 1 1 calc R . .
C38 C 0.8415(2) 0.0070(2) 0.91021(17) 0.0543(9) Uani 1 1 d . . .
C39 C 1.0013(3) 0.1486(3) 0.8731(2) 0.0717(12) Uani 1 1 d . . .
H39 H 0.9559 0.1829 0.8530 0.086 Uiso 1 1 calc R . .
C40 C 1.0541(6) 0.1331(4) 0.8271(4) 0.170(4) Uani 1 1 d . . .
H40A H 1.0816 0.1791 0.8198 0.255 Uiso 1 1 calc R . .
H40B H 1.0186 0.1154 0.7889 0.255 Uiso 1 1 calc R . .
H40C H 1.0955 0.0952 0.8437 0.255 Uiso 1 1 calc R . .
C41 C 1.0520(4) 0.1883(4) 0.9299(3) 0.118(2) Uani 1 1 d . . .
H41A H 1.0160 0.2026 0.9560 0.177 Uiso 1 1 calc R . .
H41B H 1.0774 0.2330 0.9178 0.177 Uiso 1 1 calc R . .
H41C H 1.0950 0.1548 0.9522 0.177 Uiso 1 1 calc R . .
C42 C 0.7489(3) 0.0021(2) 0.90846(19) 0.0637(10) Uani 1 1 d . . .
H42 H 0.7286 0.0542 0.9097 0.076 Uiso 1 1 calc R . .
C43 C 0.6999(3) -0.0327(4) 0.8485(3) 0.122(2) Uani 1 1 d . . .
H43A H 0.7162 -0.0091 0.8144 0.183 Uiso 1 1 calc R . .
H43B H 0.6411 -0.0249 0.8443 0.183 Uiso 1 1 calc R . .
H43C H 0.7114 -0.0862 0.8486 0.183 Uiso 1 1 calc R . .
C44 C 0.7329(4) -0.0391(3) 0.9643(3) 0.109(2) Uani 1 1 d . . .
H44A H 0.7498 -0.0912 0.9635 0.164 Uiso 1 1 calc R . .
H44B H 0.6743 -0.0367 0.9631 0.164 Uiso 1 1 calc R . .
H44C H 0.7646 -0.0153 1.0014 0.164 Uiso 1 1 calc R . .
C45 C 0.5376(4) 0.0864(4) 0.8829(3) 0.158(4) Uani 1 1 d . . .
H45A H 0.5875 0.1153 0.8844 0.238 Uiso 1 1 calc R . .
H45B H 0.5334 0.0461 0.8533 0.238 Uiso 1 1 calc R . .
H45C H 0.5401 0.0654 0.9230 0.238 Uiso 1 1 calc R . .
C46 C 0.4470(4) 0.1846(4) 0.7803(3) 0.123(2) Uani 1 1 d . . .
H46A H 0.4032 0.2212 0.7664 0.185 Uiso 1 1 calc R . .
H46B H 0.4389 0.1426 0.7520 0.185 Uiso 1 1 calc R . .
H46C H 0.5003 0.2078 0.7821 0.185 Uiso 1 1 calc R . .
C47 C 0.3498(4) 0.0884(4) 0.8514(4) 0.143(3) Uani 1 1 d . . .
H47A H 0.3482 0.0686 0.8912 0.214 Uiso 1 1 calc R . .
H47B H 0.3522 0.0472 0.8237 0.214 Uiso 1 1 calc R . .
H47C H 0.3002 0.1180 0.8351 0.214 Uiso 1 1 calc R . .
C48 C 0.3282(4) 0.3242(4) 0.8327(3) 0.150(3) Uani 1 1 d . . .
H48A H 0.3724 0.3393 0.8141 0.225 Uiso 1 1 calc R . .
H48B H 0.2943 0.3676 0.8362 0.225 Uiso 1 1 calc R . .
H48C H 0.2941 0.2864 0.8073 0.225 Uiso 1 1 calc R . .
C49 C 0.2889(5) 0.2431(4) 0.9412(6) 0.166(4) Uani 1 1 d . . .
H49A H 0.2687 0.1976 0.9187 0.249 Uiso 1 1 calc R . .
H49B H 0.2439 0.2791 0.9362 0.249 Uiso 1 1 calc R . .
H49C H 0.3097 0.2312 0.9842 0.249 Uiso 1 1 calc R . .
C50 C 0.4174(3) 0.3672(3) 0.9609(2) 0.0901(15) Uani 1 1 d . . .
H50A H 0.4357 0.3510 1.0032 0.135 Uiso 1 1 calc R . .
H50B H 0.3747 0.4052 0.9574 0.135 Uiso 1 1 calc R . .
H50C H 0.4641 0.3881 0.9478 0.135 Uiso 1 1 calc R . .
C51 C 0.5153(4) 0.1299(3) 1.0600(3) 0.1072(19) Uani 1 1 d . . .
H51A H 0.4704 0.1424 1.0248 0.161 Uiso 1 1 calc R . .
H51B H 0.4976 0.0901 1.0832 0.161 Uiso 1 1 calc R . .
H51C H 0.5632 0.1133 1.0461 0.161 Uiso 1 1 calc R . .
C52 C 0.4461(5) 0.2503(4) 1.1303(4) 0.143(4) Uani 1 1 d . . .
H52A H 0.4602 0.2880 1.1622 0.214 Uiso 1 1 calc R . .
H52B H 0.4188 0.2083 1.1446 0.214 Uiso 1 1 calc R . .
H52C H 0.4091 0.2720 1.0942 0.214 Uiso 1 1 calc R . .
C53 C 0.6169(4) 0.1832(4) 1.1831(3) 0.137(3) Uani 1 1 d . . .
H53A H 0.6686 0.1670 1.1747 0.206 Uiso 1 1 calc R . .
H53B H 0.5919 0.1414 1.1998 0.206 Uiso 1 1 calc R . .
H53C H 0.6276 0.2240 1.2126 0.206 Uiso 1 1 calc R . .
C54 C 0.6687(4) 0.4157(3) 1.0382(3) 0.118(2) Uani 1 1 d . . .
H54A H 0.7035 0.3841 1.0198 0.177 Uiso 1 1 calc R . .
H54B H 0.6995 0.4600 1.0556 0.177 Uiso 1 1 calc R . .
H54C H 0.6198 0.4306 1.0072 0.177 Uiso 1 1 calc R . .
C55 C 0.5700(4) 0.4259(4) 1.1344(3) 0.129(2) Uani 1 1 d . . .
H55A H 0.5222 0.4418 1.1028 0.193 Uiso 1 1 calc R . .
H55B H 0.6020 0.4696 1.1519 0.193 Uiso 1 1 calc R . .
H55C H 0.5516 0.3991 1.1661 0.193 Uiso 1 1 calc R . .
C56 C 0.7366(4) 0.3447(4) 1.1602(3) 0.156(3) Uani 1 1 d . . .
H56A H 0.7241 0.3344 1.1992 0.234 Uiso 1 1 calc R . .
H56B H 0.7717 0.3889 1.1639 0.234 Uiso 1 1 calc R . .
H56C H 0.7652 0.3020 1.1482 0.234 Uiso 1 1 calc R . .
Er1 Er 0.578509(10) 0.240268(11) 0.974897(8) 0.05539(9) Uani 1 1 d . . .
Li1 Li 0.7368(4) 0.2205(4) 0.9211(3) 0.0608(16) Uani 1 1 d . . .
N1 N 0.8240(2) 0.26631(17) 0.99332(15) 0.0482(7) Uani 1 1 d . . .
N2 N 0.92417(19) 0.42351(19) 0.94520(15) 0.0581(8) Uani 1 1 d . . .
N3 N 0.71196(19) 0.25242(15) 0.83226(15) 0.0454(7) Uani 1 1 d . . .
N4 N 0.82021(18) 0.13551(17) 0.87008(14) 0.0503(7) Uani 1 1 d . . .
N5 N 0.45308(19) 0.2203(2) 0.91258(17) 0.0626(9) Uani 1 1 d . . .
N6 N 0.5858(2) 0.2813(2) 1.06986(15) 0.0632(9) Uani 1 1 d . . .
O1 O 0.69262(15) 0.17106(15) 0.98619(11) 0.0553(6) Uani 1 1 d . . .
O2 O 0.63000(15) 0.30516(16) 0.91270(11) 0.0591(7) Uani 1 1 d . . .
Si1 Si 0.44418(8) 0.14954(8) 0.85948(7) 0.0825(4) Uani 1 1 d . . .
Si2 Si 0.37421(8) 0.28416(9) 0.91106(7) 0.0815(4) Uani 1 1 d . . .
Si3 Si 0.54414(10) 0.21627(11) 1.11033(7) 0.0890(5) Uani 1 1 d . . .
Si4 Si 0.63649(9) 0.36211(8) 1.09992(6) 0.0777(4) Uani 1 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
C1 N1 1.322(5) . ?
C1 C2 1.406(6) . ?
C1 C10 1.488(5) . ?
C2 C3 1.347(6) . ?
C3 C4 1.423(6) . ?
C4 C5 1.409(6) . ?
C4 C9 1.416(5) . ?
C5 C6 1.336(6) . ?
C6 C7 1.403(6) . ?
C7 C8 1.376(5) . ?
C8 O1 1.348(4) . ?
C8 C9 1.425(5) . ?
C9 N1 1.366(5) . ?
C10 N2 1.242(5) . ?
C11 C12 1.391(5) . ?
C11 C16 1.395(6) . ?
C11 N2 1.429(5) . ?
C12 C13 1.368(6) . ?
C12 C17 1.501(6) . ?
C13 C14 1.375(6) . ?
C14 C15 1.367(6) . ?
C15 C16 1.370(6) . ?
C16 C20 1.520(7) . ?
C17 C19 1.506(8) . ?
C17 C18 1.542(9) . ?
C20 C22 1.424(10) . ?
C20 C21 1.452(8) . ?
C23 N3 1.327(5) . ?
C23 C24 1.397(6) . ?
C23 C32 1.473(5) . ?
C24 C25 1.354(6) . ?
C25 C26 1.396(5) . ?
C26 C31 1.406(5) . ?
C26 C27 1.424(6) . ?
C27 C28 1.346(6) . ?
C28 C29 1.382(6) . ?
C29 C30 1.376(5) . ?
C30 O2 1.322(4) . ?
C30 C31 1.426(5) . ?
C31 N3 1.362(4) . ?
C32 N4 1.265(4) . ?
C33 C38 1.399(5) . ?
C33 C34 1.410(5) . ?
C33 N4 1.440(4) . ?
C34 C35 1.391(5) . ?
C34 C39 1.519(6) . ?
C35 C36 1.365(6) . ?
C36 C37 1.374(6) . ?
C37 C38 1.392(5) . ?
C38 C42 1.517(5) . ?
C39 C41 1.507(7) . ?
C39 C40 1.525(7) . ?
C42 C43 1.511(6) . ?
C42 C44 1.519(6) . ?
C45 Si1 1.865(6) . ?
C46 Si1 1.882(6) . ?
C47 Si1 1.862(6) . ?
C48 Si2 1.864(6) . ?
C49 Si2 1.847(7) . ?
C50 Si2 1.869(5) . ?
C51 Si3 1.881(6) . ?
C52 Si3 1.874(7) . ?
C53 Si3 1.858(6) . ?
C54 Si4 1.851(6) . ?
C55 Si4 1.861(5) . ?
C56 Si4 1.877(6) . ?
Er1 O2 2.128(3) . ?
Er1 O1 2.201(2) . ?
Er1 N6 2.214(3) . ?
Er1 N5 2.214(3) . ?
Li1 O1 1.978(7) . ?
Li1 N3 2.004(7) . ?
Li1 N1 2.041(7) . ?
Li1 O2 2.276(8) . ?
Li1 N4 2.489(8) . ?
N5 Si1 1.700(4) . ?
N5 Si2 1.712(3) . ?
N6 Si4 1.701(4) . ?
N6 Si3 1.704(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.1(4) . . ?
N1 C1 C10 115.6(3) . . ?
C2 C1 C10 122.2(4) . . ?
C3 C2 C1 119.7(4) . . ?
C2 C3 C4 120.5(4) . . ?
C5 C4 C9 119.6(4) . . ?
C5 C4 C3 124.3(4) . . ?
C9 C4 C3 116.1(4) . . ?
C6 C5 C4 119.0(4) . . ?
C5 C6 C7 122.8(4) . . ?
C8 C7 C6 120.5(4) . . ?
O1 C8 C7 123.1(4) . . ?
O1 C8 C9 119.0(3) . . ?
C7 C8 C9 117.9(4) . . ?
N1 C9 C4 122.4(4) . . ?
N1 C9 C8 117.5(3) . . ?
C4 C9 C8 120.1(3) . . ?
N2 C10 C1 121.6(4) . . ?
C12 C11 C16 121.1(4) . . ?
C12 C11 N2 119.0(4) . . ?
C16 C11 N2 119.8(4) . . ?
C13 C12 C11 118.5(4) . . ?
C13 C12 C17 120.1(4) . . ?
C11 C12 C17 121.2(4) . . ?
C12 C13 C14 121.5(4) . . ?
C15 C14 C13 118.8(4) . . ?
C14 C15 C16 122.5(5) . . ?
C15 C16 C11 117.5(4) . . ?
C15 C16 C20 120.0(4) . . ?
C11 C16 C20 122.4(4) . . ?
C12 C17 C19 113.1(5) . . ?
C12 C17 C18 108.9(5) . . ?
C19 C17 C18 110.3(6) . . ?
C22 C20 C21 110.8(6) . . ?
C22 C20 C16 110.4(6) . . ?
C21 C20 C16 115.5(5) . . ?
N3 C23 C24 121.7(4) . . ?
N3 C23 C32 116.2(3) . . ?
C24 C23 C32 122.1(4) . . ?
C25 C24 C23 119.6(4) . . ?
C24 C25 C26 120.4(4) . . ?
C25 C26 C31 117.2(4) . . ?
C25 C26 C27 124.4(4) . . ?
C31 C26 C27 118.4(4) . . ?
C28 C27 C26 118.8(4) . . ?
C27 C28 C29 122.9(4) . . ?
C30 C29 C28 121.3(4) . . ?
O2 C30 C29 124.6(4) . . ?
O2 C30 C31 118.4(3) . . ?
C29 C30 C31 117.1(3) . . ?
N3 C31 C26 121.9(3) . . ?
N3 C31 C30 116.6(3) . . ?
C26 C31 C30 121.5(3) . . ?
N4 C32 C23 121.2(3) . . ?
C38 C33 C34 121.6(3) . . ?
C38 C33 N4 117.5(3) . . ?
C34 C33 N4 120.8(4) . . ?
C35 C34 C33 117.3(4) . . ?
C35 C34 C39 119.6(4) . . ?
C33 C34 C39 123.0(4) . . ?
C36 C35 C34 121.5(4) . . ?
C35 C36 C37 120.8(4) . . ?
C36 C37 C38 120.7(4) . . ?
C37 C38 C33 118.1(4) . . ?
C37 C38 C42 120.7(4) . . ?
C33 C38 C42 121.2(3) . . ?
C41 C39 C34 111.3(4) . . ?
C41 C39 C40 111.0(5) . . ?
C34 C39 C40 112.0(4) . . ?
C43 C42 C38 111.1(4) . . ?
C43 C42 C44 111.7(5) . . ?
C38 C42 C44 112.5(4) . . ?
O2 Er1 O1 84.62(9) . . ?
O2 Er1 N6 120.81(13) . . ?
O1 Er1 N6 103.19(11) . . ?
O2 Er1 N5 97.79(12) . . ?
O1 Er1 N5 128.39(11) . . ?
N6 Er1 N5 118.35(13) . . ?
O1 Li1 N3 145.9(4) . . ?
O1 Li1 N1 84.8(3) . . ?
N3 Li1 N1 127.0(4) . . ?
O1 Li1 O2 86.2(3) . . ?
N3 Li1 O2 76.7(3) . . ?
N1 Li1 O2 100.7(3) . . ?
O1 Li1 N4 114.5(3) . . ?
N3 Li1 N4 73.5(2) . . ?
N1 Li1 N4 103.8(3) . . ?
O2 Li1 N4 149.1(3) . . ?
C1 N1 C9 119.1(3) . . ?
C1 N1 Li1 134.7(3) . . ?
C9 N1 Li1 104.9(3) . . ?
C10 N2 C11 119.9(3) . . ?
C23 N3 C31 119.2(3) . . ?
C23 N3 Li1 122.5(3) . . ?
C31 N3 Li1 117.6(3) . . ?
C32 N4 C33 118.7(3) . . ?
C32 N4 Li1 105.9(3) . . ?
C33 N4 Li1 135.4(3) . . ?
Si1 N5 Si2 122.2(2) . . ?
Si1 N5 Er1 117.44(17) . . ?
Si2 N5 Er1 119.53(19) . . ?
Si4 N6 Si3 125.2(2) . . ?
Si4 N6 Er1 123.79(18) . . ?
Si3 N6 Er1 110.7(2) . . ?
C8 O1 Li1 106.0(3) . . ?
C8 O1 Er1 126.9(2) . . ?
Li1 O1 Er1 97.4(2) . . ?
C30 O2 Er1 147.8(2) . . ?
C30 O2 Li1 109.1(3) . . ?
Er1 O2 Li1 91.02(19) . . ?
N5 Si1 C47 114.7(3) . . ?
N5 Si1 C45 108.6(2) . . ?
C47 Si1 C45 107.1(4) . . ?
N5 Si1 C46 113.3(3) . . ?
C47 Si1 C46 108.2(3) . . ?
C45 Si1 C46 104.4(3) . . ?
N5 Si2 C49 112.1(3) . . ?
N5 Si2 C48 113.5(2) . . ?
C49 Si2 C48 108.6(5) . . ?
N5 Si2 C50 109.1(2) . . ?
C49 Si2 C50 107.6(3) . . ?
C48 Si2 C50 105.6(3) . . ?
N6 Si3 C53 114.7(3) . . ?
N6 Si3 C52 113.1(2) . . ?
C53 Si3 C52 107.4(4) . . ?
N6 Si3 C51 107.6(2) . . ?
C53 Si3 C51 106.4(3) . . ?
C52 Si3 C51 107.2(4) . . ?
N6 Si4 C54 109.6(2) . . ?
N6 Si4 C55 112.7(3) . . ?
C54 Si4 C55 107.7(3) . . ?
N6 Si4 C56 113.9(3) . . ?
C54 Si4 C56 104.7(4) . . ?
C55 Si4 C56 107.7(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_7
_audit_block_doi                 10.5517/cc1462v8
_database_code_depnum_ccdc_archive 'CCDC 1048539'
_audit_update_record             
;
2015-03-25 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H82 Li N6 O2 Si4 Yb'
_chemical_formula_weight         1163.62

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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   16.4885(9)
_cell_length_b                   17.5690(10)
_cell_length_c                   22.3191(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.4370(10)
_cell_angle_gamma                90.00
_cell_volume                     6261.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2420
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7284
_exptl_absorpt_correction_T_max  0.7602
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53755
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         27.59
_reflns_number_total             14452
_reflns_number_gt                9175
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0134P)²+6.4684P] 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         14452
_refine_ls_number_parameters     651
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.029
_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
C1 C 0.8832(2) 0.3183(2) 0.99837(16) 0.0546(9) Uani 1 1 d . . .
C2 C 0.9496(2) 0.3252(2) 1.05150(19) 0.0693(11) Uani 1 1 d . . .
H2 H 0.9897 0.3632 1.0543 0.083 Uiso 1 1 calc R . .
C3 C 0.9542(3) 0.2751(2) 1.09901(18) 0.0714(12) Uani 1 1 d . . .
H3 H 0.9993 0.2775 1.1336 0.086 Uiso 1 1 calc R . .
C4 C 0.8916(2) 0.2199(2) 1.09622(16) 0.0579(10) Uani 1 1 d . . .
C5 C 0.8905(3) 0.1677(3) 1.14355(18) 0.0723(12) Uani 1 1 d . . .
H5 H 0.9335 0.1675 1.1796 0.087 Uiso 1 1 calc R . .
C6 C 0.8270(3) 0.1176(3) 1.13660(19) 0.0756(13) Uani 1 1 d . . .
H6 H 0.8277 0.0820 1.1676 0.091 Uiso 1 1 calc R . .
C7 C 0.7597(3) 0.1177(2) 1.08389(18) 0.0676(11) Uani 1 1 d . . .
H7 H 0.7165 0.0828 1.0809 0.081 Uiso 1 1 calc R . .
C8 C 0.7566(2) 0.1688(2) 1.03644(16) 0.0523(9) Uani 1 1 d . . .
C9 C 0.8253(2) 0.21907(19) 1.04177(15) 0.0486(8) Uani 1 1 d . . .
C10 C 0.8737(2) 0.3711(2) 0.94486(17) 0.0577(9) Uani 1 1 d . . .
H10 H 0.8289 0.3645 0.9105 0.069 Uiso 1 1 calc R . .
C11 C 0.9089(2) 0.4764(2) 0.89441(17) 0.0564(9) Uani 1 1 d . . .
C12 C 0.9594(2) 0.4726(2) 0.85286(18) 0.0637(10) Uani 1 1 d . . .
C13 C 0.9493(3) 0.5273(3) 0.80765(19) 0.0768(12) Uani 1 1 d . . .
H13 H 0.9814 0.5246 0.7789 0.092 Uiso 1 1 calc R . .
C14 C 0.8933(3) 0.5853(3) 0.8037(2) 0.0848(14) Uani 1 1 d . . .
H14 H 0.8881 0.6224 0.7732 0.102 Uiso 1 1 calc R . .
C15 C 0.8449(3) 0.5882(3) 0.8452(2) 0.0915(15) Uani 1 1 d . . .
H15 H 0.8069 0.6279 0.8425 0.110 Uiso 1 1 calc R . .
C16 C 0.8506(3) 0.5343(3) 0.8908(2) 0.0753(12) Uani 1 1 d . . .
C17 C 1.0194(3) 0.4080(3) 0.8543(2) 0.0995(17) Uani 1 1 d . . .
H17 H 1.0302 0.3841 0.8952 0.119 Uiso 1 1 calc R . .
C18 C 0.9775(5) 0.3486(3) 0.8056(3) 0.163(3) Uani 1 1 d . . .
H18A H 0.9268 0.3308 0.8146 0.245 Uiso 1 1 calc R . .
H18B H 1.0150 0.3065 0.8066 0.245 Uiso 1 1 calc R . .
H18C H 0.9647 0.3714 0.7653 0.245 Uiso 1 1 calc R . .
C19 C 1.1019(4) 0.4327(4) 0.8437(3) 0.181(4) Uani 1 1 d . . .
H19A H 1.0927 0.4573 0.8041 0.272 Uiso 1 1 calc R . .
H19B H 1.1371 0.3890 0.8445 0.272 Uiso 1 1 calc R . .
H19C H 1.1286 0.4676 0.8756 0.272 Uiso 1 1 calc R . .
C20 C 0.7949(4) 0.5395(3) 0.9357(3) 0.1044(18) Uani 1 1 d U . .
H20 H 0.7955 0.4897 0.9556 0.125 Uiso 1 1 calc R . .
C21 C 0.7085(4) 0.5597(4) 0.9085(3) 0.150(3) Uani 1 1 d U . .
H21A H 0.6757 0.5493 0.9375 0.225 Uiso 1 1 calc R . .
H21B H 0.6877 0.5302 0.8717 0.225 Uiso 1 1 calc R . .
H21C H 0.7050 0.6128 0.8983 0.225 Uiso 1 1 calc R . .
C22 C 0.8311(5) 0.5944(6) 0.9834(3) 0.224(4) Uani 1 1 d U . .
H22A H 0.8222 0.6449 0.9667 0.335 Uiso 1 1 calc R . .
H22B H 0.8901 0.5851 0.9980 0.335 Uiso 1 1 calc R . .
H22C H 0.8050 0.5894 1.0172 0.335 Uiso 1 1 calc R . .
C23 C 0.7529(2) 0.22566(19) 0.79321(15) 0.0500(8) Uani 1 1 d . . .
C24 C 0.7443(2) 0.2569(2) 0.73385(15) 0.0605(9) Uani 1 1 d . . .
H24 H 0.7744 0.2369 0.7074 0.073 Uiso 1 1 calc R . .
C25 C 0.6918(3) 0.3165(2) 0.71578(17) 0.0644(11) Uani 1 1 d . . .
H25 H 0.6848 0.3366 0.6763 0.077 Uiso 1 1 calc R . .
C26 C 0.6479(2) 0.3483(2) 0.75593(16) 0.0540(9) Uani 1 1 d . . .
C27 C 0.5934(3) 0.4112(2) 0.74181(18) 0.0697(11) Uani 1 1 d . . .
H27 H 0.5851 0.4354 0.7037 0.084 Uiso 1 1 calc R . .
C28 C 0.5535(3) 0.4360(2) 0.7838(2) 0.0794(13) Uani 1 1 d . . .
H28 H 0.5180 0.4778 0.7741 0.095 Uiso 1 1 calc R . .
C29 C 0.5637(2) 0.4013(2) 0.84145(19) 0.0708(11) Uani 1 1 d . . .
H29 H 0.5345 0.4200 0.8690 0.085 Uiso 1 1 calc R . .
C30 C 0.6159(2) 0.3402(2) 0.85814(16) 0.0539(9) Uani 1 1 d . . .
C31 C 0.6599(2) 0.31353(19) 0.81490(15) 0.0459(8) Uani 1 1 d . . .
C32 C 0.8072(2) 0.1597(2) 0.81503(17) 0.0566(9) Uani 1 1 d . . .
H32 H 0.8324 0.1347 0.7876 0.068 Uiso 1 1 calc R . .
C33 C 0.8754(2) 0.0727(2) 0.88908(15) 0.0528(9) Uani 1 1 d . . .
C34 C 0.8416(2) 0.0074(2) 0.90993(16) 0.0548(9) Uani 1 1 d . . .
C35 C 0.8943(3) -0.0538(2) 0.92959(16) 0.0622(10) Uani 1 1 d . . .
H35 H 0.8728 -0.0979 0.9429 0.075 Uiso 1 1 calc R . .
C36 C 0.9778(3) -0.0511(2) 0.92994(17) 0.0686(12) Uani 1 1 d . . .
H36 H 1.0121 -0.0930 0.9431 0.082 Uiso 1 1 calc R . .
C37 C 1.0104(3) 0.0142(3) 0.91070(17) 0.0677(11) Uani 1 1 d . . .
H37 H 1.0671 0.0159 0.9117 0.081 Uiso 1 1 calc R . .
C38 C 0.9610(2) 0.0772(2) 0.88990(16) 0.0592(10) Uani 1 1 d . . .
C39 C 0.7494(2) 0.0033(2) 0.90883(18) 0.0653(11) Uani 1 1 d . . .
H39 H 0.7294 0.0556 0.9101 0.078 Uiso 1 1 calc R . .
C40 C 0.7328(3) -0.0382(3) 0.9641(3) 0.1123(19) Uani 1 1 d . . .
H40A H 0.6747 -0.0336 0.9637 0.169 Uiso 1 1 calc R . .
H40B H 0.7664 -0.0162 1.0015 0.169 Uiso 1 1 calc R . .
H40C H 0.7470 -0.0910 0.9622 0.169 Uiso 1 1 calc R . .
C41 C 0.6997(3) -0.0320(3) 0.8487(2) 0.121(2) Uani 1 1 d . . .
H41A H 0.7129 -0.0062 0.8144 0.182 Uiso 1 1 calc R . .
H41B H 0.6409 -0.0271 0.8460 0.182 Uiso 1 1 calc R . .
H41C H 0.7140 -0.0849 0.8478 0.182 Uiso 1 1 calc R . .
C42 C 1.0012(3) 0.1487(2) 0.87273(19) 0.0705(11) Uani 1 1 d . . .
H42 H 0.9559 0.1833 0.8528 0.085 Uiso 1 1 calc R . .
C43 C 1.0525(4) 0.1885(3) 0.9294(2) 0.123(2) Uani 1 1 d . . .
H43A H 1.0181 0.1986 0.9574 0.184 Uiso 1 1 calc R . .
H43B H 1.0735 0.2356 0.9175 0.184 Uiso 1 1 calc R . .
H43C H 1.0986 0.1566 0.9494 0.184 Uiso 1 1 calc R . .
C44 C 1.0535(4) 0.1344(4) 0.8272(3) 0.164(3) Uani 1 1 d . . .
H44A H 1.0983 0.1001 0.8452 0.246 Uiso 1 1 calc R . .
H44B H 1.0763 0.1816 0.8173 0.246 Uiso 1 1 calc R . .
H44C H 1.0191 0.1122 0.7902 0.246 Uiso 1 1 calc R . .
C45 C 0.4157(3) 0.3684(2) 0.9612(2) 0.0915(15) Uani 1 1 d . . .
H45A H 0.4336 0.3521 1.0035 0.137 Uiso 1 1 calc R . .
H45B H 0.3724 0.4059 0.9573 0.137 Uiso 1 1 calc R . .
H45C H 0.4623 0.3900 0.9486 0.137 Uiso 1 1 calc R . .
C46 C 0.2889(3) 0.2430(4) 0.9420(4) 0.160(3) Uani 1 1 d . . .
H46A H 0.2630 0.2020 0.9156 0.241 Uiso 1 1 calc R . .
H46B H 0.2478 0.2813 0.9431 0.241 Uiso 1 1 calc R . .
H46C H 0.3119 0.2240 0.9830 0.241 Uiso 1 1 calc R . .
C47 C 0.3272(4) 0.3261(4) 0.8324(2) 0.148(3) Uani 1 1 d . . .
H47A H 0.3710 0.3416 0.8136 0.221 Uiso 1 1 calc R . .
H47B H 0.2933 0.3694 0.8362 0.221 Uiso 1 1 calc R . .
H47C H 0.2931 0.2882 0.8070 0.221 Uiso 1 1 calc R . .
C48 C 0.3503(4) 0.0899(3) 0.8511(3) 0.146(2) Uani 1 1 d . . .
H48A H 0.3495 0.0691 0.8907 0.219 Uiso 1 1 calc R . .
H48B H 0.3519 0.0492 0.8227 0.219 Uiso 1 1 calc R . .
H48C H 0.3007 0.1199 0.8357 0.219 Uiso 1 1 calc R . .
C49 C 0.4466(4) 0.1866(3) 0.7800(2) 0.123(2) Uani 1 1 d . . .
H49A H 0.4010 0.2214 0.7654 0.185 Uiso 1 1 calc R . .
H49B H 0.4412 0.1444 0.7520 0.185 Uiso 1 1 calc R . .
H49C H 0.4987 0.2123 0.7822 0.185 Uiso 1 1 calc R . .
C50 C 0.5378(4) 0.0883(3) 0.8825(3) 0.150(3) Uani 1 1 d . . .
H50A H 0.5872 0.1166 0.8814 0.226 Uiso 1 1 calc R . .
H50B H 0.5319 0.0460 0.8544 0.226 Uiso 1 1 calc R . .
H50C H 0.5426 0.0697 0.9237 0.226 Uiso 1 1 calc R . .
C51 C 0.5692(4) 0.4247(3) 1.1332(3) 0.126(2) Uani 1 1 d . . .
H51A H 0.5214 0.4405 1.1015 0.188 Uiso 1 1 calc R . .
H51B H 0.6012 0.4686 1.1506 0.188 Uiso 1 1 calc R . .
H51C H 0.5509 0.3982 1.1651 0.188 Uiso 1 1 calc R . .
C52 C 0.7342(4) 0.3418(4) 1.1603(3) 0.156(3) Uani 1 1 d . . .
H52A H 0.7206 0.3188 1.1956 0.234 Uiso 1 1 calc R . .
H52B H 0.7629 0.3890 1.1724 0.234 Uiso 1 1 calc R . .
H52C H 0.7696 0.3081 1.1443 0.234 Uiso 1 1 calc R . .
C53 C 0.6682(4) 0.4152(3) 1.0381(3) 0.119(2) Uani 1 1 d . . .
H53A H 0.7015 0.3834 1.0186 0.178 Uiso 1 1 calc R . .
H53B H 0.7006 0.4585 1.0564 0.178 Uiso 1 1 calc R . .
H53C H 0.6194 0.4322 1.0078 0.178 Uiso 1 1 calc R . .
C54 C 0.6155(4) 0.1808(4) 1.1827(2) 0.140(2) Uani 1 1 d . . .
H54A H 0.6681 0.1664 1.1750 0.211 Uiso 1 1 calc R . .
H54B H 0.5913 0.1379 1.1984 0.211 Uiso 1 1 calc R . .
H54C H 0.6243 0.2213 1.2125 0.211 Uiso 1 1 calc R . .
C55 C 0.4444(3) 0.2479(3) 1.1289(3) 0.137(2) Uani 1 1 d . . .
H55A H 0.4571 0.2915 1.1556 0.206 Uiso 1 1 calc R . .
H55B H 0.4226 0.2080 1.1497 0.206 Uiso 1 1 calc R . .
H55C H 0.4035 0.2616 1.0918 0.206 Uiso 1 1 calc R . .
C56 C 0.5140(3) 0.1273(3) 1.0582(2) 0.1101(18) Uani 1 1 d . . .
H56A H 0.4694 0.1398 1.0229 0.165 Uiso 1 1 calc R . .
H56B H 0.4959 0.0875 1.0814 0.165 Uiso 1 1 calc R . .
H56C H 0.5619 0.1105 1.0447 0.165 Uiso 1 1 calc R . .
Li1 Li 0.7354(4) 0.2220(4) 0.9214(3) 0.0640(17) Uani 1 1 d . . .
N1 N 0.82374(17) 0.26698(16) 0.99325(12) 0.0488(7) Uani 1 1 d . . .
N2 N 0.92416(19) 0.42383(18) 0.94488(14) 0.0604(8) Uani 1 1 d . . .
N3 N 0.71183(16) 0.25332(15) 0.83222(11) 0.0461(6) Uani 1 1 d . . .
N4 N 0.82029(18) 0.13623(16) 0.86991(13) 0.0524(7) Uani 1 1 d . . .
N5 N 0.45351(18) 0.22211(17) 0.91236(14) 0.0626(8) Uani 1 1 d . . .
N6 N 0.58484(19) 0.27891(18) 1.06835(13) 0.0626(8) Uani 1 1 d . . .
O1 O 0.69139(14) 0.17283(13) 0.98651(10) 0.0557(6) Uani 1 1 d . . .
O2 O 0.62913(15) 0.30431(14) 0.91242(11) 0.0613(7) Uani 1 1 d . . .
Si1 Si 0.37465(8) 0.28540(8) 0.91124(7) 0.0839(4) Uani 1 1 d . . .
Si2 Si 0.44448(8) 0.15101(8) 0.85914(7) 0.0824(4) Uani 1 1 d . . .
Si3 Si 0.63557(8) 0.36023(8) 1.09918(6) 0.0800(4) Uani 1 1 d . . .
Si4 Si 0.54273(9) 0.21396(9) 1.10869(6) 0.0921(4) Uani 1 1 d . . .
Yb1 Yb 0.577930(10) 0.240751(10) 0.974175(7) 0.05712(6) Uani 1 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
C1 N1 1.316(4) . ?
C1 C2 1.404(5) . ?
C1 C10 1.490(5) . ?
C2 C3 1.366(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.406(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.403(5) . ?
C4 C9 1.418(5) . ?
C5 C6 1.347(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.401(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(5) . ?
C7 H7 0.9300 . ?
C8 O1 1.344(4) . ?
C8 C9 1.418(5) . ?
C9 N1 1.367(4) . ?
C10 N2 1.245(4) . ?
C10 H10 0.9300 . ?
C11 C16 1.389(5) . ?
C11 C12 1.393(5) . ?
C11 N2 1.430(4) . ?
C12 C13 1.372(5) . ?
C12 C17 1.501(6) . ?
C13 C14 1.364(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.365(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(6) . ?
C15 H15 0.9300 . ?
C16 C20 1.521(6) . ?
C17 C19 1.501(7) . ?
C17 C18 1.541(8) . ?
C17 H17 0.9800 . ?
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 C22 1.449(8) . ?
C20 C21 1.446(7) . ?
C20 H20 0.9800 . ?
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 N3 1.322(4) . ?
C23 C24 1.408(4) . ?
C23 C32 1.471(5) . ?
C24 C25 1.354(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.401(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.409(5) . ?
C26 C31 1.419(4) . ?
C27 C28 1.345(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.397(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.368(5) . ?
C29 H29 0.9300 . ?
C30 O2 1.334(4) . ?
C30 C31 1.423(5) . ?
C31 N3 1.355(4) . ?
C32 N4 1.259(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.404(5) . ?
C33 C38 1.410(5) . ?
C33 N4 1.435(4) . ?
C34 C35 1.384(5) . ?
C34 C39 1.516(5) . ?
C35 C36 1.375(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.380(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.384(5) . ?
C37 H37 0.9300 . ?
C38 C42 1.514(5) . ?
C39 C40 1.515(6) . ?
C39 C41 1.518(6) . ?
C39 H39 0.9800 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.506(6) . ?
C42 C44 1.508(6) . ?
C42 H42 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 Si1 1.857(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 Si1 1.873(5) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 Si1 1.880(5) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 Si2 1.860(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 Si2 1.883(5) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 Si2 1.859(5) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 Si3 1.863(5) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 Si3 1.872(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 Si3 1.856(5) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 Si4 1.875(5) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 Si4 1.884(5) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 Si4 1.883(5) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
Li1 O1 1.978(6) . ?
Li1 N3 2.007(6) . ?
Li1 N1 2.038(7) . ?
Li1 O2 2.242(7) . ?
Li1 N4 2.520(7) . ?
N5 Si2 1.704(3) . ?
N5 Si1 1.706(3) . ?
N5 Yb1 2.193(3) . ?
N6 Si4 1.705(3) . ?
N6 Si3 1.711(3) . ?
N6 Yb1 2.182(3) . ?
O1 Yb1 2.178(2) . ?
O2 Yb1 2.107(2) . ?

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
N1 C1 C2 122.7(3) . . ?
N1 C1 C10 115.5(3) . . ?
C2 C1 C10 121.8(4) . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 124.4(4) . . ?
C5 C4 C9 119.1(4) . . ?
C3 C4 C9 116.5(3) . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 121.7(4) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C6 121.0(4) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
O1 C8 C7 122.7(4) . . ?
O1 C8 C9 119.6(3) . . ?
C7 C8 C9 117.7(3) . . ?
N1 C9 C8 117.4(3) . . ?
N1 C9 C4 122.1(3) . . ?
C8 C9 C4 120.5(3) . . ?
N2 C10 C1 121.8(4) . . ?
N2 C10 H10 119.1 . . ?
C1 C10 H10 119.1 . . ?
C16 C11 C12 121.1(4) . . ?
C16 C11 N2 120.1(3) . . ?
C12 C11 N2 118.5(3) . . ?
C13 C12 C11 118.2(4) . . ?
C13 C12 C17 120.2(4) . . ?
C11 C12 C17 121.5(4) . . ?
C14 C13 C12 121.8(4) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 119.0(4) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C16 122.2(4) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C11 117.6(4) . . ?
C15 C16 C20 120.4(4) . . ?
C11 C16 C20 122.0(4) . . ?
C19 C17 C12 113.4(5) . . ?
C19 C17 C18 110.4(5) . . ?
C12 C17 C18 108.7(5) . . ?
C19 C17 H17 108.1 . . ?
C12 C17 H17 108.1 . . ?
C18 C17 H17 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 109.1(5) . . ?
C22 C20 C16 108.6(5) . . ?
C21 C20 C16 115.5(5) . . ?
C22 C20 H20 107.8 . . ?
C21 C20 H20 107.8 . . ?
C16 C20 H20 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 121.9(3) . . ?
N3 C23 C32 116.2(3) . . ?
C24 C23 C32 121.9(3) . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C27 124.9(3) . . ?
C25 C26 C31 116.5(3) . . ?
C27 C26 C31 118.6(4) . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 122.2(4) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
O2 C30 C29 124.5(4) . . ?
O2 C30 C31 117.7(3) . . ?
C29 C30 C31 117.8(3) . . ?
N3 C31 C26 122.2(3) . . ?
N3 C31 C30 117.1(3) . . ?
C26 C31 C30 120.7(3) . . ?
N4 C32 C23 121.5(3) . . ?
N4 C32 H32 119.2 . . ?
C23 C32 H32 119.2 . . ?
C34 C33 C38 121.3(3) . . ?
C34 C33 N4 117.4(3) . . ?
C38 C33 N4 121.2(3) . . ?
C35 C34 C33 118.0(4) . . ?
C35 C34 C39 121.1(4) . . ?
C33 C34 C39 120.9(3) . . ?
C36 C35 C34 121.6(4) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 119.7(4) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C38 121.7(4) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C33 117.6(4) . . ?
C37 C38 C42 119.4(4) . . ?
C33 C38 C42 122.9(4) . . ?
C40 C39 C34 113.1(3) . . ?
C40 C39 C41 110.9(4) . . ?
C34 C39 C41 110.6(3) . . ?
C40 C39 H39 107.3 . . ?
C34 C39 H39 107.3 . . ?
C41 C39 H39 107.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C44 110.3(5) . . ?
C43 C42 C38 111.2(4) . . ?
C44 C42 C38 113.0(4) . . ?
C43 C42 H42 107.3 . . ?
C44 C42 H42 107.3 . . ?
C38 C42 H42 107.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si1 C45 H45A 109.5 . . ?
Si1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si1 C46 H46A 109.5 . . ?
Si1 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si1 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si1 C47 H47A 109.5 . . ?
Si1 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si1 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si2 C48 H48A 109.5 . . ?
Si2 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si2 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si2 C49 H49A 109.5 . . ?
Si2 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si2 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si2 C50 H50A 109.5 . . ?
Si2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si3 C51 H51A 109.5 . . ?
Si3 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si3 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si3 C52 H52A 109.5 . . ?
Si3 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si3 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si3 C53 H53A 109.5 . . ?
Si3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si4 C54 H54A 109.5 . . ?
Si4 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si4 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si4 C55 H55A 109.5 . . ?
Si4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si4 C56 H56A 109.5 . . ?
Si4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O1 Li1 N3 146.3(4) . . ?
O1 Li1 N1 85.0(2) . . ?
N3 Li1 N1 126.7(3) . . ?
O1 Li1 O2 85.7(3) . . ?
N3 Li1 O2 77.3(2) . . ?
N1 Li1 O2 102.1(3) . . ?
O1 Li1 N4 114.9(3) . . ?
N3 Li1 N4 72.8(2) . . ?
N1 Li1 N4 102.8(3) . . ?
O2 Li1 N4 148.8(3) . . ?
C1 N1 C9 119.1(3) . . ?
C1 N1 Li1 134.8(3) . . ?
C9 N1 Li1 104.7(3) . . ?
C10 N2 C11 119.7(3) . . ?
C23 N3 C31 119.4(3) . . ?
C23 N3 Li1 123.2(3) . . ?
C31 N3 Li1 116.7(3) . . ?
C32 N4 C33 119.1(3) . . ?
C32 N4 Li1 105.5(3) . . ?
C33 N4 Li1 135.3(3) . . ?
Si2 N5 Si1 122.24(18) . . ?
Si2 N5 Yb1 116.97(15) . . ?
Si1 N5 Yb1 120.12(16) . . ?
Si4 N6 Si3 124.69(19) . . ?
Si4 N6 Yb1 111.88(17) . . ?
Si3 N6 Yb1 123.16(16) . . ?
C8 O1 Li1 105.5(3) . . ?
C8 O1 Yb1 128.2(2) . . ?
Li1 O1 Yb1 97.4(2) . . ?
C30 O2 Yb1 147.4(2) . . ?
C30 O2 Li1 109.4(3) . . ?
Yb1 O2 Li1 91.81(18) . . ?
N5 Si1 C45 109.91(18) . . ?
N5 Si1 C46 112.2(2) . . ?
C45 Si1 C46 106.7(3) . . ?
N5 Si1 C47 113.5(2) . . ?
C45 Si1 C47 105.5(3) . . ?
C46 Si1 C47 108.6(3) . . ?
N5 Si2 C50 108.5(2) . . ?
N5 Si2 C48 114.6(2) . . ?
C50 Si2 C48 107.3(3) . . ?
N5 Si2 C49 113.0(2) . . ?
C50 Si2 C49 104.6(3) . . ?
C48 Si2 C49 108.2(3) . . ?
N6 Si3 C53 109.97(19) . . ?
N6 Si3 C51 113.2(2) . . ?
C53 Si3 C51 106.9(3) . . ?
N6 Si3 C52 113.4(2) . . ?
C53 Si3 C52 105.5(3) . . ?
C51 Si3 C52 107.4(3) . . ?
N6 Si4 C54 114.7(2) . . ?
N6 Si4 C56 107.47(19) . . ?
C54 Si4 C56 106.6(3) . . ?
N6 Si4 C55 113.7(2) . . ?
C54 Si4 C55 106.7(3) . . ?
C56 Si4 C55 107.2(3) . . ?
O2 Yb1 O1 84.35(9) . . ?
O2 Yb1 N6 122.28(11) . . ?
O1 Yb1 N6 102.10(10) . . ?
O2 Yb1 N5 97.59(10) . . ?
O1 Yb1 N5 129.58(10) . . ?
N6 Yb1 N5 117.91(11) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.187
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.062
