#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/27/4112791.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4112791
loop_
_publ_author_name
'Sergio Bambirra'
'Marco W. Bouwkamp'
'Auke Meetsma'
'Bart Hessen'
_publ_contact_author_address
;
      Crystal Structure Center,
      Inorganic Solid State Chemistry Laboratory
      Chemical Physics,
      Materials Science Center,
      Groningen University,
      Nijenborgh 4,
      NL-9747 AG Groningen,
      The Netherlands.
;
_publ_contact_author_email       A.Meetsma@fwn.rug.nl
_publ_contact_author_fax         '+31 50 3634441'
_publ_contact_author_name
;
    Drs. A. Meetsma
;
_publ_contact_author_phone       '+31 50 3634368'
_publ_section_title
;
 One Ligand Fits All: Cationic Mono(amidinate) Alkyl Catalysts over the
 Full Size Range of the Group 3 and Lanthanide Metals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9182
_journal_page_last               9183
_journal_paper_doi               10.1021/ja0475297
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        'see text'
_chemical_formula_moiety
'C51 H82 La N2 O4 Si, C24 H20 B, 0.5(C6 H12), 1.5(C4 H8 O)'
_chemical_formula_sum            'C84 H120 B La N2 O5.5 Si'
_chemical_formula_weight         1423.69
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   direct
_audit_creation_date             '2004-02-06  12:43:22'
_audit_creation_method
;
  PLATON <TABLE ACC> option
  SHELXL97-2 & Manual Editing
;
_audit_update_record
;
  ?
;
_cell_angle_alpha                90
_cell_angle_beta                 117.101(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   51.220(3)
_cell_length_b                   14.0298(9)
_cell_length_c                   24.128(2)
_cell_measurement_reflns_used    8326
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.28
_cell_volume                     15434.8(19)
_computing_cell_refinement       'SAINT, Bruker Version 6.02A, 2000'
_computing_data_collection       'SMART, Bruker Version 5.624, 2001'
_computing_data_reduction        'XPREP, Bruker Version 5.1/NT, 2000'
_computing_molecular_graphics
;
  PLUTO (Meetsma, 2003)
  PLATON (Spek, 1994)
;
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
  DIRDIF-99 (Beurskens et al., 1999)
   isomorphous with the Nd-compound
;
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean '4096x4096 / 62x62 (binned 512)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
   Bruker Smart Apex
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_detector
;
   CCD area-detector
;
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1232
_diffrn_reflns_av_sigmaI/netI    0.1225
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54138
_diffrn_reflns_reduction_process
;
  Intensity data were corrected for Lorentz and polarization
   effects, decay and absorption and reduced to F~o~^2^
   using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001)
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.9643
_exptl_absorpt_correction_T_min  0.7680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, Bruker, 2000))'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       platelet
_exptl_crystal_F_000             6064
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         13622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0459P)²+0.0P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                8489
_reflns_number_total             13622
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja0475297si20040519_103315.cif
_cod_data_source_block           global
_cod_original_cell_volume        15434.9(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C84 H120 B La N2 O5.5     Si'
_cod_database_code               4112791
#BEGIN Tags that were not found in dictionaries:
_vrn_publ_code_squeezed_elec     0.0
_vrn_publ_code_void_volume       329.0
_vrn_publ_code_frame_time_sec    30.0
_vrn_publ_code_meas_time_hour    18.3
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
La1 La Uani 0.13124(1) 0.18051(2) 0.23637(1) 1.000 0.0168(1)
Si1 Si Uani 0.14511(3) -0.06614(11) 0.34685(7) 1.000 0.0355(5)
O11 O Uani 0.14089(7) 0.0767(2) 0.15935(14) 1.000 0.0256(11)
O12 O Uani 0.08220(6) 0.0940(2) 0.17101(15) 1.000 0.0260(11)
O13 O Uani 0.09507(6) 0.2434(2) 0.27359(14) 1.000 0.0240(11)
O14 O Uani 0.10188(6) 0.2819(2) 0.13608(15) 1.000 0.0236(11)
N11 N Uani 0.16129(7) 0.3100(3) 0.31371(16) 1.000 0.0176(11)
N12 N Uani 0.18149(8) 0.2421(3) 0.25803(17) 1.000 0.0185(12)
C11 C Uani 0.15917(9) 0.3781(3) 0.3553(2) 1.000 0.0169(16)
C12 C Uani 0.15691(9) 0.3451(3) 0.4083(2) 1.000 0.0221(16)
C13 C Uani 0.15509(10) 0.4117(4) 0.4488(2) 1.000 0.0287(17)
C14 C Uani 0.15499(11) 0.5081(4) 0.4384(2) 1.000 0.0345(19)
C15 C Uani 0.15586(10) 0.5407(3) 0.3856(2) 1.000 0.0277(17)
C16 C Uani 0.15771(10) 0.4775(3) 0.3426(2) 1.000 0.0236(17)
C17 C Uani 0.15714(10) 0.2393(3) 0.4222(2) 1.000 0.0242(17)
C18 C Uani 0.18768(10) 0.1959(3) 0.4512(2) 1.000 0.0329(17)
C19 C Uani 0.14254(12) 0.2159(4) 0.4639(3) 1.000 0.038(2)
C110 C Uani 0.15668(9) 0.5179(3) 0.2834(2) 1.000 0.0201(17)
C111 C Uani 0.12775(10) 0.5690(3) 0.2443(2) 1.000 0.0286(17)
C112 C Uani 0.18231(10) 0.5871(3) 0.2977(2) 1.000 0.0275(17)
C113 C Uani 0.18494(9) 0.3031(3) 0.3039(2) 1.000 0.0178(16)
C114 C Uani 0.21269(9) 0.3587(3) 0.3400(2) 1.000 0.0192(14)
C115 C Uani 0.22308(10) 0.3776(3) 0.4034(2) 1.000 0.0228(17)
C116 C Uani 0.24857(10) 0.4286(3) 0.4364(2) 1.000 0.0263(17)
C117 C Uani 0.26457(10) 0.4625(3) 0.4075(2) 1.000 0.0291(19)
C118 C Uani 0.25465(10) 0.4441(3) 0.3448(2) 1.000 0.0248(17)
C119 C Uani 0.22912(9) 0.3924(3) 0.3117(2) 1.000 0.0214(16)
C120 C Uani 0.20472(10) 0.2158(3) 0.2437(2) 1.000 0.0211(16)
C121 C Uani 0.20177(10) 0.2413(3) 0.1845(2) 1.000 0.0211(17)
C122 C Uani 0.22471(10) 0.2197(3) 0.1706(2) 1.000 0.0279(17)
C123 C Uani 0.24959(10) 0.1729(4) 0.2127(2) 1.000 0.0335(17)
C124 C Uani 0.25138(11) 0.1437(3) 0.2687(2) 1.000 0.0289(17)
C125 C Uani 0.22940(9) 0.1628(3) 0.2857(2) 1.000 0.0224(16)
C126 C Uani 0.17531(10) 0.2951(3) 0.1373(2) 1.000 0.0261(17)
C127 C Uani 0.17933(11) 0.4026(3) 0.1466(3) 1.000 0.0368(17)
C128 C Uani 0.16697(12) 0.2703(4) 0.0691(2) 1.000 0.0399(19)
C129 C Uani 0.23283(10) 0.1264(3) 0.3477(2) 1.000 0.0258(17)
C130 C Uani 0.26062(11) 0.1648(4) 0.4022(2) 1.000 0.0360(19)
C131 C Uani 0.23366(11) 0.0178(4) 0.3502(3) 1.000 0.0391(19)
C132 C Uani 0.12406(11) 0.0737(4) 0.0918(2) 1.000 0.0306(17)
C133 C Uani 0.13956(11) 0.0026(4) 0.0693(2) 1.000 0.0335(17)
C134 C Uani 0.16983(11) -0.0056(4) 0.1224(2) 1.000 0.0331(19)
C135 C Uani 0.16417(11) 0.0056(4) 0.1788(2) 1.000 0.0327(17)
C136 C Uani 0.08035(11) -0.0102(3) 0.1659(2) 1.000 0.0297(17)
C137 C Uani 0.05476(11) -0.0356(4) 0.1777(3) 1.000 0.0368(19)
C138 C Uani 0.03428(11) 0.0507(4) 0.1537(3) 1.000 0.0380(19)
C139 C Uani 0.05213(10) 0.1274(4) 0.1428(2) 1.000 0.0308(17)
C140 C Uani 0.08309(10) 0.1764(3) 0.3029(2) 1.000 0.0259(17)
C141 C Uani 0.05928(12) 0.2290(4) 0.3096(3) 1.000 0.036(2)
C142 C Uani 0.06958(11) 0.3321(4) 0.3172(3) 1.000 0.0342(17)
C143 C Uani 0.08291(10) 0.3380(3) 0.2727(2) 1.000 0.0293(17)
C144 C Uani 0.08103(11) 0.2781(4) 0.0710(2) 1.000 0.0288(17)
C145 C Uani 0.05878(12) 0.3557(4) 0.0621(3) 1.000 0.0421(19)
C146 C Uani 0.07601(10) 0.4276(3) 0.1138(2) 1.000 0.0284(17)
C147 C Uani 0.10562(10) 0.3821(3) 0.1500(2) 1.000 0.0258(17)
C148 C Uani 0.14982(10) 0.0401(3) 0.3084(2) 1.000 0.0255(17)
C149 C Uani 0.13480(18) -0.1716(4) 0.2956(3) 1.000 0.079(3)
C150 C Uani 0.17803(15) -0.1013(5) 0.4200(3) 1.000 0.094(3)
C151 C Uani 0.11634(15) -0.0492(4) 0.3722(3) 1.000 0.068(3)
C21 C Uani 0.08641(10) 0.7061(3) 0.0501(2) 1.000 0.0205(17)
C22 C Uani 0.09428(10) 0.6206(3) 0.0305(2) 1.000 0.0198(17)
C23 C Uani 0.12294(10) 0.5885(3) 0.0559(2) 1.000 0.0245(17)
C24 C Uani 0.14525(10) 0.6394(3) 0.1017(2) 1.000 0.0256(17)
C25 C Uani 0.13838(11) 0.7253(4) 0.1215(2) 1.000 0.0288(17)
C26 C Uani 0.10957(10) 0.7556(3) 0.0954(2) 1.000 0.0253(17)
C27 C Uani 0.04083(10) 0.7341(3) 0.0745(2) 1.000 0.0219(17)
C28 C Uani 0.05832(11) 0.7053(3) 0.1352(2) 1.000 0.0293(17)
C29 C Uani 0.04742(12) 0.6913(4) 0.1782(3) 1.000 0.0375(19)
C210 C Uani 0.01864(12) 0.7084(3) 0.1616(3) 1.000 0.033(2)
C211 C Uani 0.00031(12) 0.7372(3) 0.1018(3) 1.000 0.0311(19)
C212 C Uani 0.01160(10) 0.7494(3) 0.0595(2) 1.000 0.0235(17)
C213 C Uani 0.05305(10) 0.8573(3) 0.0012(2) 1.000 0.0200(17)
C214 C Uani 0.03645(10) 0.9317(3) 0.0079(2) 1.000 0.0268(17)
C215 C Uani 0.03677(10) 1.0239(3) -0.0130(2) 1.000 0.0285(17)
C216 C Uani 0.05398(10) 1.0458(4) -0.0415(2) 1.000 0.0301(17)
C217 C Uani 0.07079(11) 0.9755(4) -0.0490(2) 1.000 0.0297(17)
C218 C Uani 0.07013(10) 0.8838(3) -0.0280(2) 1.000 0.0260(17)
C219 C Uani 0.03039(9) 0.6832(4) -0.0394(2) 1.000 0.0208(16)
C220 C Uani 0.01904(10) 0.7144(3) -0.1010(2) 1.000 0.0235(17)
C221 C Uani 0.00177(10) 0.6573(4) -0.1516(2) 1.000 0.0310(19)
C222 C Uani -0.00547(10) 0.5659(4) -0.1427(2) 1.000 0.0297(17)
C223 C Uani 0.00440(10) 0.5331(3) -0.0825(2) 1.000 0.0251(17)
C224 C Uani 0.02201(10) 0.5897(3) -0.0328(2) 1.000 0.0259(17)
B2 B Uani 0.05255(12) 0.7455(4) 0.0215(3) 1.000 0.0213(17)
O31 O Uani 0.09396(9) 0.6328(3) 0.45247(18) 1.000 0.0541(16)
C31 C Uani 0.09605(14) 0.7144(4) 0.4197(3) 1.000 0.047(2)
C32 C Uani 0.07198(15) 0.7060(4) 0.3550(3) 1.000 0.062(3)
C33 C Uani 0.06885(16) 0.6008(4) 0.3437(3) 1.000 0.063(3)
C34 C Uani 0.07688(14) 0.5616(4) 0.4081(3) 1.000 0.053(2)
O41 O Uani 0.00000 1.0742(4) 0.25000 1.000 0.0420(17)
C41 C Uani 0.02164(11) 1.0167(4) 0.2975(3) 1.000 0.045(2)
C42 C Uani 0.00996(14) 0.9167(4) 0.2850(3) 1.000 0.066(3)
C51 C Uani 0.2672(3) 0.1804(9) 0.0127(5) 1.000 0.132(6)
C52 C Uani 0.25594(18) 0.2155(6) 0.0532(4) 1.000 0.078(3)
C53 C Uani 0.2623(3) 0.2061(10) -0.0361(6) 1.000 0.162(7)
H111' H Uiso 0.12674 0.58736 0.20421 1.000 0.0429
H111" H Uiso 0.12653 0.62617 0.26638 1.000 0.0429
H112' H Uiso 0.18179 0.60867 0.25854 1.000 0.0411
H112" H Uiso 0.20093 0.55445 0.32284 1.000 0.0411
H127' H Uiso 0.16209 0.43522 0.11478 1.000 0.0549
H127" H Uiso 0.19685 0.42229 0.14294 1.000 0.0549
H128' H Uiso 0.14719 0.29401 0.04203 1.000 0.0597
H128" H Uiso 0.16742 0.20093 0.06457 1.000 0.0597
H130' H Uiso 0.26107 0.14465 0.44151 1.000 0.0541
H130" H Uiso 0.26070 0.23453 0.40031 1.000 0.0541
H131' H Uiso 0.23502 -0.00360 0.39005 1.000 0.0588
H131" H Uiso 0.25075 -0.00507 0.34598 1.000 0.0588
H13 H Uiso 0.15386 0.39004 0.48484 1.000 0.0344
H132' H Uiso 0.10369 0.05280 0.07954 1.000 0.0371
H14 H Uiso 0.15434 0.55206 0.46772 1.000 0.0412
H133' H Uiso 0.14028 0.02635 0.03134 1.000 0.0399
H15 H Uiso 0.15519 0.60732 0.37804 1.000 0.0333
H134' H Uiso 0.17867 -0.06834 0.12243 1.000 0.0399
H135' H Uiso 0.18202 0.02803 0.21542 1.000 0.0393
H17 H Uiso 0.14552 0.20634 0.38148 1.000 0.0288
H136' H Uiso 0.07688 -0.03115 0.12396 1.000 0.0356
H18 H Uiso 0.19675 0.20646 0.42366 1.000 0.0491
H18' H Uiso 0.18630 0.12731 0.45703 1.000 0.0491
H18" H Uiso 0.19968 0.22597 0.49161 1.000 0.0491
H137' H Uiso 0.04491 -0.09403 0.15465 1.000 0.0443
H19 H Uiso 0.14014 0.14673 0.46502 1.000 0.0577
H19' H Uiso 0.12328 0.24675 0.44717 1.000 0.0577
H19" H Uiso 0.15491 0.23929 0.50620 1.000 0.0577
H138' H Uiso 0.02799 0.07174 0.18496 1.000 0.0452
H139' H Uiso 0.05067 0.18808 0.16210 1.000 0.0365
H140' H Uiso 0.07508 0.11917 0.27652 1.000 0.0306
H141' H Uiso 0.04019 0.22113 0.27214 1.000 0.0440
H142' H Uiso 0.08435 0.34551 0.36054 1.000 0.0409
H143' H Uiso 0.09853 0.38696 0.28662 1.000 0.0350
H144' H Uiso 0.09083 0.29030 0.04454 1.000 0.0350
H145' H Uiso 0.05148 0.38544 0.02052 1.000 0.0505
H146' H Uiso 0.06631 0.43828 0.14057 1.000 0.0342
H147' H Uiso 0.11283 0.39277 0.19521 1.000 0.0308
H148' H Uiso 0.16394 0.07436 0.34605 1.000 0.0308
H149' H Uiso 0.13226 -0.22653 0.31784 1.000 0.1184
H149" H Uiso 0.15029 -0.18543 0.28363 1.000 0.1184
H150' H Uiso 0.17370 -0.15942 0.43681 1.000 0.1406
H150" H Uiso 0.18308 -0.04981 0.45069 1.000 0.1406
H151' H Uiso 0.11650 -0.10332 0.39797 1.000 0.1015
H151" H Uiso 0.09713 -0.04505 0.33551 1.000 0.1015
H110 H Uiso 0.15841 0.46373 0.25832 1.000 0.0235
H111 H Uiso 0.11138 0.52633 0.23728 1.000 0.0429
H112 H Uiso 0.18052 0.64218 0.32066 1.000 0.0411
H115 H Uiso 0.21240 0.35491 0.42422 1.000 0.0270
H116 H Uiso 0.25518 0.44056 0.47945 1.000 0.0310
H117 H Uiso 0.28208 0.49775 0.43026 1.000 0.0345
H118 H Uiso 0.26541 0.46703 0.32425 1.000 0.0297
H119 H Uiso 0.22275 0.37986 0.26881 1.000 0.0252
H122 H Uiso 0.22319 0.23767 0.13127 1.000 0.0335
H123 H Uiso 0.26532 0.16101 0.20296 1.000 0.0404
H124 H Uiso 0.26822 0.10929 0.29671 1.000 0.0345
H126 H Uiso 0.15827 0.27705 0.14468 1.000 0.0313
H127 H Uiso 0.18164 0.41939 0.18800 1.000 0.0549
H128 H Uiso 0.18099 0.30003 0.05714 1.000 0.0597
H129 H Uiso 0.21554 0.14834 0.35302 1.000 0.0308
H130 H Uiso 0.27791 0.13967 0.39967 1.000 0.0541
H131 H Uiso 0.21573 -0.00770 0.31604 1.000 0.0588
H132 H Uiso 0.12350 0.13744 0.07379 1.000 0.0371
H133 H Uiso 0.12945 -0.05981 0.05997 1.000 0.0399
H134 H Uiso 0.18282 0.04550 0.12083 1.000 0.0399
H135 H Uiso 0.15780 -0.05548 0.18920 1.000 0.0393
H136 H Uiso 0.09861 -0.04011 0.19736 1.000 0.0356
H137 H Uiso 0.06120 -0.04582 0.22260 1.000 0.0443
H138 H Uiso 0.01665 0.03493 0.11455 1.000 0.0452
H139 H Uiso 0.04494 0.13800 0.09760 1.000 0.0365
H140 H Uiso 0.09853 0.15609 0.34416 1.000 0.0306
H141 H Uiso 0.05741 0.20687 0.34659 1.000 0.0440
H142 H Uiso 0.05297 0.37697 0.30523 1.000 0.0409
H143 H Uiso 0.06776 0.35427 0.23023 1.000 0.0350
H144 H Uiso 0.07141 0.21487 0.06012 1.000 0.0350
H145 H Uiso 0.04193 0.32972 0.06685 1.000 0.0505
H146 H Uiso 0.07778 0.48940 0.09592 1.000 0.0342
H147 H Uiso 0.11995 0.40966 0.13757 1.000 0.0308
H148 H Uiso 0.16231 0.01154 0.29133 1.000 0.0308
H149 H Uiso 0.11637 -0.15901 0.25825 1.000 0.1184
H150 H Uiso 0.19457 -0.11297 0.41100 1.000 0.1406
H151 H Uiso 0.12015 0.00978 0.39638 1.000 0.1015
H22 H Uiso 0.07936 0.58387 -0.00131 1.000 0.0239
H23 H Uiso 0.12725 0.53045 0.04146 1.000 0.0293
H24 H Uiso 0.16489 0.61677 0.11950 1.000 0.0309
H25 H Uiso 0.15341 0.76252 0.15260 1.000 0.0347
H26 H Uiso 0.10543 0.81414 0.10962 1.000 0.0309
H28 H Uiso 0.07859 0.69448 0.14815 1.000 0.0356
H29 H Uiso 0.06011 0.66978 0.21914 1.000 0.0452
H210 H Uiso 0.01128 0.70059 0.19097 1.000 0.0398
H211 H Uiso -0.01988 0.74855 0.08942 1.000 0.0372
H212 H Uiso -0.00136 0.76919 0.01833 1.000 0.0286
H214 H Uiso 0.02446 0.91861 0.02764 1.000 0.0320
H215 H Uiso 0.02507 1.07200 -0.00754 1.000 0.0340
H216 H Uiso 0.05423 1.10874 -0.05575 1.000 0.0359
H217 H Uiso 0.08279 0.98960 -0.06854 1.000 0.0357
H218 H Uiso 0.08192 0.83638 -0.03378 1.000 0.0310
H220 H Uiso 0.02332 0.77753 -0.10858 1.000 0.0281
H221 H Uiso -0.00511 0.68149 -0.19263 1.000 0.0373
H222 H Uiso -0.01700 0.52636 -0.17719 1.000 0.0360
H223 H Uiso -0.00096 0.47120 -0.07541 1.000 0.0303
H224 H Uiso 0.02885 0.56458 0.00802 1.000 0.0310
H31 H Uiso 0.11535 0.71615 0.41956 1.000 0.0568
H31' H Uiso 0.09376 0.77346 0.43954 1.000 0.0568
H32 H Uiso 0.07728 0.73807 0.32500 1.000 0.0741
H32' H Uiso 0.05357 0.73403 0.35158 1.000 0.0741
H33 H Uiso 0.08244 0.57724 0.32794 1.000 0.0757
H33' H Uiso 0.04851 0.58356 0.31380 1.000 0.0757
H34 H Uiso 0.05891 0.54723 0.41215 1.000 0.0639
H34' H Uiso 0.08836 0.50211 0.41515 1.000 0.0639
H41 H Uiso 0.02473 1.03800 0.33914 1.000 0.0531
H41' H Uiso 0.04053 1.02058 0.29567 1.000 0.0531
H42 H Uiso -0.00123 0.90208 0.30829 1.000 0.0784
H42' H Uiso 0.02603 0.86980 0.29642 1.000 0.0784
H51 H Uiso 0.28882 0.18427 0.03723 1.000 0.1574
H51' H Uiso 0.26244 0.11154 0.00784 1.000 0.1574
H52 H Uiso 0.24523 0.16244 0.06078 1.000 0.0936
H52' H Uiso 0.27295 0.23049 0.09359 1.000 0.0936
H53 H Uiso 0.25293 0.15397 -0.06640 1.000 0.1946
H53' H Uiso 0.28094 0.22281 -0.03686 1.000 0.1946
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 La1 O12 75.34(11) . . yes
O11 La1 O13 148.80(11) . . yes
O11 La1 O14 81.87(10) . . yes
O11 La1 N11 132.67(12) . . yes
O11 La1 N12 80.28(12) . . yes
O11 La1 C148 85.36(12) . . yes
O12 La1 O13 73.60(10) . . yes
O12 La1 O14 72.59(10) . . yes
O12 La1 N11 151.05(12) . . yes
O12 La1 N12 154.28(11) . . yes
O12 La1 C148 90.60(13) . . yes
O13 La1 O14 86.21(10) . . yes
O13 La1 N11 77.87(11) . . yes
O13 La1 N12 129.84(11) . . yes
O13 La1 C148 97.73(14) . . yes
O14 La1 N11 100.97(11) . . yes
O14 La1 N12 96.16(12) . . yes
O14 La1 C148 160.98(12) . . yes
N11 La1 N12 52.39(13) . . yes
N11 La1 C148 98.05(13) . . yes
N12 La1 C148 95.50(15) . . yes
C148 Si1 C149 112.2(3) . . yes
C148 Si1 C150 115.1(3) . . yes
C148 Si1 C151 111.8(3) . . yes
C149 Si1 C150 106.3(3) . . yes
C149 Si1 C151 107.3(4) . . yes
C150 Si1 C151 103.5(3) . . yes
La1 O11 C132 127.8(3) . . yes
La1 O11 C135 123.5(2) . . yes
C132 O11 C135 108.7(4) . . yes
La1 O12 C136 121.9(3) . . yes
La1 O12 C139 131.7(3) . . yes
C136 O12 C139 105.6(4) . . yes
La1 O13 C140 118.5(2) . . yes
La1 O13 C143 132.9(3) . . yes
C140 O13 C143 108.6(3) . . yes
La1 O14 C144 144.7(3) . . yes
La1 O14 C147 110.9(2) . . yes
C144 O14 C147 104.1(3) . . yes
C31 O31 C34 108.7(4) . . yes
C41 O41 C41 111.1(5) . 2_555 yes
La1 N11 C11 141.0(3) . . yes
La1 N11 C113 96.4(3) . . yes
C11 N11 C113 122.6(4) . . yes
La1 N12 C120 137.8(3) . . yes
C113 N12 C120 123.4(4) . . yes
La1 N12 C113 97.3(3) . . yes
N11 C11 C16 121.3(4) . . yes
N11 C11 C12 118.8(4) . . yes
C12 C11 C16 119.9(4) . . no
C11 C12 C17 121.6(4) . . no
C11 C12 C13 118.5(4) . . no
C13 C12 C17 119.9(4) . . no
C12 C13 C14 122.0(4) . . no
C13 C14 C15 119.9(5) . . no
C14 C15 C16 121.2(4) . . no
C11 C16 C110 123.1(4) . . no
C11 C16 C15 118.4(4) . . no
C15 C16 C110 118.5(4) . . no
C12 C17 C19 113.3(4) . . no
C18 C17 C19 108.6(4) . . no
C12 C17 C18 113.3(4) . . no
C16 C110 C112 111.4(4) . . no
C16 C110 C111 111.5(4) . . no
C111 C110 C112 109.3(4) . . no
N11 C113 C114 123.6(4) . . yes
N11 C113 N12 113.6(4) . . yes
C14 C13 H13 119.04 . . no
C12 C13 H13 118.93 . . no
N12 C113 C114 122.8(4) . . yes
C113 C114 C119 121.2(4) . . no
C115 C114 C119 117.4(4) . . no
C113 C114 C115 121.4(4) . . no
C13 C14 H14 120.06 . . no
C15 C14 H14 120.09 . . no
C114 C115 C116 121.2(5) . . no
C16 C15 H15 119.30 . . no
C14 C15 H15 119.49 . . no
C115 C116 C117 120.7(4) . . no
C116 C117 C118 118.8(5) . . no
C12 C17 H17 107.05 . . no
C18 C17 H17 107.10 . . no
C19 C17 H17 107.15 . . no
C17 C18 H18" 109.45 . . no
H18' C18 H18" 109.48 . . no
H18 C18 H18' 109.47 . . no
C117 C118 C119 120.5(5) . . no
C17 C18 H18 109.49 . . no
C17 C18 H18' 109.46 . . no
H18 C18 H18" 109.47 . . no
C114 C119 C118 121.3(4) . . no
H19' C19 H19" 109.44 . . no
H19 C19 H19" 109.41 . . no
C17 C19 H19 109.51 . . no
C17 C19 H19' 109.54 . . no
C17 C19 H19" 109.47 . . no
H19 C19 H19' 109.47 . . no
N12 C120 C125 122.1(4) . . yes
C121 C120 C125 120.4(5) . . no
N12 C120 C121 117.5(4) . . yes
C120 C121 C122 118.3(4) . . no
C122 C121 C126 119.4(4) . . no
C120 C121 C126 122.2(5) . . no
C121 C122 C123 121.5(4) . . no
C122 C123 C124 119.4(5) . . no
C123 C124 C125 122.2(5) . . no
C124 C125 C129 118.8(4) . . no
C120 C125 C124 118.0(4) . . no
C120 C125 C129 123.2(5) . . no
C121 C126 C127 111.6(4) . . no
C121 C126 C128 114.1(4) . . no
C127 C126 C128 109.5(4) . . no
C130 C129 C131 108.6(4) . . no
C125 C129 C131 111.4(4) . . no
C125 C129 C130 112.0(4) . . no
O11 C132 C133 106.2(4) . . yes
C132 C133 C134 104.5(4) . . no
C133 C134 C135 102.2(5) . . no
O11 C135 C134 104.1(4) . . yes
O12 C136 C137 104.4(4) . . yes
C136 C137 C138 104.3(5) . . no
C137 C138 C139 105.3(5) . . no
O12 C139 C138 106.6(4) . . yes
O13 C140 C141 106.1(4) . . yes
C140 C141 C142 103.1(5) . . no
C141 C142 C143 102.1(5) . . no
O13 C143 C142 105.5(4) . . yes
O14 C144 C145 105.3(4) . . yes
C144 C145 C146 103.9(5) . . no
C145 C146 C147 104.3(4) . . no
O14 C147 C146 106.7(4) . . yes
La1 C148 Si1 153.5(3) . . yes
C111 C110 H110 108.17 . . no
C112 C110 H110 108.25 . . no
C16 C110 H110 108.15 . . no
C110 C111 H111' 109.50 . . no
C110 C111 H111" 109.44 . . no
H111' C111 H111" 109.50 . . no
H111' C111 H111 109.50 . . no
C110 C111 H111 109.47 . . no
H111" C111 H111 109.41 . . no
C110 C112 H112" 109.50 . . no
C110 C112 H112 109.53 . . no
H112' C112 H112 109.45 . . no
H112" C112 H112 109.53 . . no
H112' C112 H112" 109.40 . . no
C110 C112 H112' 109.41 . . no
C116 C115 H115 119.33 . . no
C114 C115 H115 119.43 . . no
C117 C116 H116 119.60 . . no
C115 C116 H116 119.68 . . no
C116 C117 H117 120.60 . . no
C118 C117 H117 120.62 . . no
C119 C118 H118 119.72 . . no
C117 C118 H118 119.76 . . no
C118 C119 H119 119.38 . . no
C114 C119 H119 119.31 . . no
C26 C21 B2 121.7(4) . . yes
C22 C21 B2 123.5(4) . . yes
C22 C21 C26 114.8(5) . . no
C123 C122 H122 119.28 . . no
C21 C22 C23 122.3(4) . . no
C121 C122 H122 119.21 . . no
C22 C23 C24 120.9(4) . . no
C124 C123 H123 120.40 . . no
C122 C123 H123 120.22 . . no
C123 C124 H124 118.89 . . no
C23 C24 C25 118.4(5) . . no
C125 C124 H124 118.91 . . no
C24 C25 C26 119.5(5) . . no
C127 C126 H126 107.14 . . no
C128 C126 H126 107.07 . . no
C121 C126 H126 107.12 . . no
C21 C26 C25 124.1(4) . . no
C126 C127 H127 109.47 . . no
C126 C127 H127" 109.46 . . no
C28 C27 B2 124.1(5) . . yes
C212 C27 B2 120.9(4) . . yes
C28 C27 C212 115.0(5) . . no
C126 C127 H127' 109.48 . . no
H127" C127 H127 109.49 . . no
H127' C127 H127" 109.43 . . no
H127' C127 H127 109.49 . . no
C126 C128 H128" 109.52 . . no
C126 C128 H128' 109.56 . . no
C27 C28 C29 122.8(6) . . no
C126 C128 H128 109.54 . . no
H128' C128 H128" 109.40 . . no
H128' C128 H128 109.43 . . no
H128" C128 H128 109.37 . . no
C130 C129 H129 108.24 . . no
C131 C129 H129 108.24 . . no
C125 C129 H129 108.20 . . no
C28 C29 C210 120.1(6) . . no
H130' C130 H130 109.44 . . no
H130" C130 H130 109.46 . . no
C129 C130 H130" 109.50 . . no
C129 C130 H130' 109.44 . . no
H130' C130 H130" 109.54 . . no
C129 C130 H130 109.45 . . no
C129 C131 H131' 109.48 . . no
H131" C131 H131 109.40 . . no
H131' C131 H131" 109.53 . . no
H131' C131 H131 109.52 . . no
C129 C131 H131 109.44 . . no
C129 C131 H131" 109.46 . . no
O11 C132 H132' 110.41 . . no
C133 C132 H132' 110.45 . . no
C133 C132 H132 110.59 . . no
O11 C132 H132 110.46 . . no
H132' C132 H132 108.71 . . no
C134 C133 H133 110.90 . . no
C134 C133 H133' 110.86 . . no
C132 C133 H133 110.94 . . no
H133' C133 H133 108.86 . . no
C132 C133 H133' 110.77 . . no
C135 C134 H134 111.35 . . no
H134' C134 H134 109.19 . . no
C135 C134 H134' 111.37 . . no
C133 C134 H134' 111.31 . . no
C133 C134 H134 111.28 . . no
O11 C135 H135' 110.92 . . no
C134 C135 H135' 110.85 . . no
O11 C135 H135 111.00 . . no
H135' C135 H135 109.04 . . no
C134 C135 H135 110.87 . . no
C137 C136 H136' 110.92 . . no
C137 C136 H136 110.76 . . no
H136' C136 H136 108.98 . . no
O12 C136 H136' 110.91 . . no
O12 C136 H136 110.84 . . no
C136 C137 H137 110.92 . . no
H137' C137 H137 109.01 . . no
C136 C137 H137' 110.77 . . no
C138 C137 H137' 110.86 . . no
C138 C137 H137 110.97 . . no
C137 C138 H138 110.73 . . no
C139 C138 H138 110.76 . . no
C137 C138 H138' 110.60 . . no
H138' C138 H138 108.76 . . no
C139 C138 H138' 110.66 . . no
H139' C139 H139 108.61 . . no
C138 C139 H139 110.35 . . no
C138 C139 H139' 110.46 . . no
O12 C139 H139' 110.44 . . no
O12 C139 H139 110.38 . . no
O13 C140 H140 110.54 . . no
C141 C140 H140 110.51 . . no
H140' C140 H140 108.68 . . no
O13 C140 H140' 110.57 . . no
C141 C140 H140' 110.49 . . no
C140 C141 H141 111.17 . . no
C140 C141 H141' 111.17 . . no
C142 C141 H141 111.10 . . no
H141' C141 H141 109.10 . . no
C142 C141 H141' 111.10 . . no
C143 C142 H142' 111.35 . . no
H142' C142 H142 109.20 . . no
C141 C142 H142 111.39 . . no
C143 C142 H142 111.32 . . no
C141 C142 H142' 111.34 . . no
O13 C143 H143 110.63 . . no
O13 C143 H143' 110.60 . . no
C142 C143 H143' 110.68 . . no
C142 C143 H143 110.64 . . no
H143' C143 H143 108.81 . . no
C145 C144 H144 110.73 . . no
C145 C144 H144' 110.67 . . no
O14 C144 H144' 110.73 . . no
O14 C144 H144 110.72 . . no
H144' C144 H144 108.72 . . no
H145' C145 H145 109.02 . . no
C144 C145 H145' 111.00 . . no
C144 C145 H145 110.92 . . no
C146 C145 H145 110.92 . . no
C146 C145 H145' 111.05 . . no
C145 C146 H146 110.76 . . no
C147 C146 H146 110.86 . . no
C145 C146 H146' 110.90 . . no
C147 C146 H146' 111.01 . . no
H146' C146 H146 108.93 . . no
C146 C147 H147' 110.28 . . no
C146 C147 H147 110.43 . . no
O14 C147 H147' 110.37 . . no
O14 C147 H147 110.46 . . no
H147' C147 H147 108.59 . . no
La1 C148 H148' 98.18 . . no
H148' C148 H148 103.76 . . no
Si1 C148 H148 98.09 . . no
Si1 C148 H148' 98.06 . . no
La1 C148 H148 98.20 . . no
Si1 C149 H149 109.50 . . no
H149' C149 H149 109.42 . . no
Si1 C149 H149" 109.49 . . no
Si1 C149 H149' 109.41 . . no
H149' C149 H149" 109.44 . . no
H149" C149 H149 109.58 . . no
Si1 C150 H150 109.53 . . no
H150' C150 H150" 109.38 . . no
Si1 C150 H150" 109.44 . . no
H150" C150 H150 109.46 . . no
H150' C150 H150 109.53 . . no
Si1 C150 H150' 109.49 . . no
H151" C151 H151 109.47 . . no
Si1 C151 H151" 109.38 . . no
H151' C151 H151 109.58 . . no
H151' C151 H151" 109.51 . . no
Si1 C151 H151' 109.44 . . no
Si1 C151 H151 109.44 . . no
C23 C22 H22 118.79 . . no
C21 C22 H22 118.88 . . no
C24 C23 H23 119.56 . . no
C22 C23 H23 119.56 . . no
C23 C24 H24 120.74 . . no
C25 C24 H24 120.83 . . no
C26 C25 H25 120.27 . . no
C24 C25 H25 120.26 . . no
C21 C26 H26 117.92 . . no
C25 C26 H26 117.97 . . no
C27 C28 H28 118.56 . . no
C29 C28 H28 118.65 . . no
C210 C29 H29 119.85 . . no
C28 C29 H29 120.03 . . no
C29 C210 C211 119.4(6) . . no
C210 C211 C212 119.4(6) . . no
C27 C212 C211 123.3(5) . . no
C214 C213 C218 114.3(4) . . no
C214 C213 B2 125.6(5) . . yes
C218 C213 B2 120.0(4) . . yes
C213 C214 C215 122.9(5) . . no
C214 C215 C216 120.3(5) . . no
C215 C216 C217 119.2(5) . . no
C216 C217 C218 119.7(5) . . no
C213 C218 C217 123.7(5) . . no
C220 C219 B2 124.7(5) . . yes
C220 C219 C224 114.3(4) . . no
C224 C219 B2 121.1(4) . . yes
C219 C220 C221 123.0(4) . . no
C220 C221 C222 120.5(4) . . no
C221 C222 C223 118.6(4) . . no
C222 C223 C224 120.3(4) . . no
C219 C224 C223 123.4(4) . . no
C52 C51 C53 128.8(14) . . no
C51 C52 C53 120.0(10) . 7_555 no
C51 C53 C52 111.1(14) . 7_555 no
C29 C210 H210 120.36 . . no
C211 C210 H210 120.26 . . no
C212 C211 H211 120.29 . . no
C210 C211 H211 120.27 . . no
C211 C212 H212 118.41 . . no
C27 C212 H212 118.34 . . no
C215 C214 H214 118.56 . . no
C213 C214 H214 118.56 . . no
C214 C215 H215 119.84 . . no
C216 C215 H215 119.87 . . no
C215 C216 H216 120.36 . . no
C217 C216 H216 120.46 . . no
C216 C217 H217 120.10 . . no
C218 C217 H217 120.17 . . no
C217 C218 H218 118.18 . . no
C213 C218 H218 118.18 . . no
C219 C220 H220 118.44 . . no
C221 C220 H220 118.60 . . no
C220 C221 H221 119.69 . . no
C222 C221 H221 119.77 . . no
C221 C222 H222 120.73 . . no
C223 C222 H222 120.70 . . no
C222 C223 H223 119.79 . . no
C224 C223 H223 119.93 . . no
C223 C224 H224 118.34 . . no
C219 C224 H224 118.31 . . no
C53 C51 H51 105.00 . . no
H51 C51 H51' 105.78 . . no
C52 C51 H51 105.18 . . no
C52 C51 H51' 105.24 . . no
C53 C51 H51' 105.00 . . no
C53 C52 H52 107.35 7_555 . no
C51 C52 H52' 107.34 . . no
H52 C52 H52' 106.93 . . no
C53 C52 H52' 107.32 7_555 . no
C51 C52 H52 107.30 . . no
C52 C53 H53 109.50 7_555 . no
C52 C53 H53' 109.44 7_555 . no
C51 C53 H53' 109.38 . . no
H53 C53 H53' 107.94 . . no
C51 C53 H53 109.41 . . no
O31 C31 C32 106.4(5) . . yes
C31 C32 C33 103.8(5) . . no
C32 C33 C34 102.4(5) . . no
O31 C34 C33 107.5(5) . . yes
O31 C31 H31' 110.44 . . no
C32 C31 H31' 110.44 . . no
H31 C31 H31' 108.61 . . no
C32 C31 H31 110.45 . . no
O31 C31 H31 110.47 . . no
C31 C32 H32' 110.99 . . no
H32 C32 H32' 109.07 . . no
C33 C32 H32' 110.97 . . no
C31 C32 H32 111.03 . . no
C33 C32 H32 110.95 . . no
C32 C33 H33 111.33 . . no
C32 C33 H33' 111.33 . . no
C34 C33 H33 111.24 . . no
C34 C33 H33' 111.22 . . no
H33 C33 H33' 109.23 . . no
O31 C34 H34' 110.27 . . no
C33 C34 H34' 110.13 . . no
H34 C34 H34' 108.52 . . no
C33 C34 H34 110.15 . . no
O31 C34 H34 110.29 . . no
O41 C41 C42 105.9(5) . . yes
C41 C42 C42 103.1(5) . 2_555 no
C42 C41 H41' 110.53 . . no
H41 C41 H41' 108.74 . . no
C42 C41 H41 110.56 . . no
O41 C41 H41 110.57 . . no
O41 C41 H41' 110.52 . . no
C41 C42 H42 111.13 . . no
C41 C42 H42' 111.14 . . no
H42 C42 H42' 109.11 . . no
C42 C42 H42' 111.13 2_555 . no
C42 C42 H42 111.14 2_555 . no
C21 B2 C213 106.8(4) . . yes
C21 B2 C219 111.4(4) . . yes
C27 B2 C219 107.2(4) . . yes
C213 B2 C219 109.8(4) . . yes
C27 B2 C213 112.5(4) . . yes
C21 B2 C27 109.2(4) . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O11 2.580(3) . yes
La1 O12 2.581(3) . yes
La1 O13 2.556(3) . yes
La1 O14 2.612(3) . yes
La1 N11 2.556(4) . yes
La1 N12 2.534(4) . yes
La1 C148 2.510(4) . yes
Si1 C148 1.829(5) . yes
Si1 C149 1.845(6) . yes
Si1 C150 1.868(7) . yes
Si1 C151 1.850(8) . yes
O11 C132 1.456(5) . yes
O11 C135 1.459(7) . yes
O12 C136 1.467(5) . yes
O12 C139 1.449(6) . yes
O13 C140 1.468(6) . yes
O13 C143 1.462(5) . yes
O14 C144 1.443(5) . yes
O14 C147 1.438(5) . yes
O31 C34 1.434(7) . yes
O31 C31 1.423(7) . yes
O41 C41 1.427(7) . yes
O41 C41 1.427(7) 2_555 yes
N11 C113 1.339(6) . yes
N11 C11 1.425(6) . yes
N12 C120 1.431(7) . yes
N12 C113 1.346(6) . yes
C11 C16 1.423(6) . no
C11 C12 1.414(6) . no
C12 C17 1.521(6) . no
C12 C13 1.386(7) . no
C13 C14 1.375(8) . no
C14 C15 1.373(7) . no
C15 C16 1.400(6) . no
C16 C110 1.515(6) . no
C17 C19 1.538(8) . no
C17 C18 1.520(7) . no
C110 C112 1.540(7) . no
C110 C111 1.525(7) . no
C13 H13 0.9499 . no
C113 C114 1.503(7) . no
C114 C119 1.386(7) . no
C14 H14 0.9505 . no
C114 C115 1.397(6) . no
C15 H15 0.9499 . no
C115 C116 1.380(7) . no
C116 C117 1.380(7) . no
C17 H17 1.0003 . no
C117 C118 1.383(6) . no
C18 H18" 0.9800 . no
C18 H18' 0.9797 . no
C118 C119 1.387(7) . no
C18 H18 0.9801 . no
C19 H19 0.9801 . no
C19 H19" 0.9806 . no
C19 H19' 0.9801 . no
C120 C125 1.418(7) . no
C120 C121 1.412(6) . no
C121 C126 1.516(7) . no
C121 C122 1.394(8) . no
C122 C123 1.381(7) . no
C123 C124 1.374(7) . no
C124 C125 1.389(8) . no
C125 C129 1.513(6) . no
C126 C127 1.525(6) . no
C126 C128 1.540(6) . no
C129 C130 1.530(7) . no
C129 C131 1.525(7) . no
C132 C133 1.521(8) . no
C133 C134 1.500(7) . no
C134 C135 1.523(7) . no
C136 C137 1.505(9) . no
C137 C138 1.532(8) . no
C138 C139 1.511(8) . no
C140 C141 1.496(8) . no
C141 C142 1.522(8) . no
C142 C143 1.515(8) . no
C144 C145 1.519(9) . no
C145 C146 1.533(7) . no
C146 C147 1.505(7) . no
C110 H110 1.0002 . no
C111 H111 0.9802 . no
C111 H111' 0.9793 . no
C111 H111" 0.9805 . no
C112 H112' 0.9809 . no
C112 H112 0.9792 . no
C112 H112" 0.9799 . no
C115 H115 0.9504 . no
C116 H116 0.9494 . no
C117 H117 0.9496 . no
C118 H118 0.9498 . no
C119 H119 0.9490 . no
C21 B2 1.643(9) . yes
C21 C26 1.379(7) . no
C21 C22 1.414(6) . no
C122 H122 0.9502 . no
C22 C23 1.383(7) . no
C123 H123 0.9512 . no
C23 C24 1.374(6) . no
C24 C25 1.399(7) . no
C124 H124 0.9501 . no
C25 C26 1.381(8) . no
C126 H126 0.9996 . no
C127 H127' 0.9803 . no
C127 H127 0.9796 . no
C27 C212 1.387(8) . no
C127 H127" 0.9806 . no
C27 B2 1.649(8) . yes
C27 C28 1.384(6) . no
C28 C29 1.398(9) . no
C128 H128' 0.9802 . no
C128 H128 0.9807 . no
C128 H128" 0.9808 . no
C129 H129 0.9995 . no
C29 C210 1.361(10) . no
C130 H130 0.9806 . no
C130 H130' 0.9799 . no
C130 H130" 0.9795 . no
C131 H131" 0.9802 . no
C131 H131' 0.9790 . no
C131 H131 0.9803 . no
C132 H132 0.9889 . no
C132 H132' 0.9904 . no
C133 H133 0.9896 . no
C133 H133' 0.9910 . no
C134 H134 0.9905 . no
C134 H134' 0.9897 . no
C135 H135' 0.9897 . no
C135 H135 0.9891 . no
C136 H136' 0.9890 . no
C136 H136 0.9900 . no
C137 H137' 0.9901 . no
C137 H137 0.9886 . no
C138 H138' 0.9906 . no
C138 H138 0.9897 . no
C139 H139 0.9905 . no
C139 H139' 0.9894 . no
C140 H140 0.9901 . no
C140 H140' 0.9901 . no
C141 H141' 0.9899 . no
C141 H141 0.9900 . no
C142 H142' 0.9902 . no
C142 H142 0.9898 . no
C143 H143 0.9899 . no
C143 H143' 0.9899 . no
C144 H144 0.9904 . no
C144 H144' 0.9904 . no
C145 H145' 0.9893 . no
C145 H145 0.9904 . no
C146 H146 0.9908 . no
C146 H146' 0.9894 . no
C147 H147 0.9893 . no
C147 H147' 0.9908 . no
C148 H148 0.9897 . no
C148 H148' 0.9903 . no
C149 H149' 0.9810 . no
C149 H149 0.9795 . no
C149 H149" 0.9794 . no
C150 H150' 0.9801 . no
C150 H150" 0.9811 . no
C150 H150 0.9794 . no
C151 H151 0.9795 . no
C151 H151" 0.9806 . no
C151 H151' 0.9791 . no
C22 H22 0.9509 . no
C23 H23 0.9505 . no
C24 H24 0.9506 . no
C25 H25 0.9498 . no
C26 H26 0.9505 . no
C28 H28 0.9503 . no
C29 H29 0.9510 . no
C210 C211 1.376(9) . no
C211 C212 1.394(8) . no
C213 C214 1.401(7) . no
C213 C218 1.401(7) . no
C213 B2 1.647(7) . yes
C214 C215 1.391(6) . no
C215 C216 1.377(8) . no
C216 C217 1.374(8) . no
C217 C218 1.389(7) . no
C219 C224 1.412(7) . no
C219 B2 1.641(8) . yes
C219 C220 1.397(6) . no
C220 C221 1.390(7) . no
C221 C222 1.379(8) . no
C222 C223 1.381(6) . no
C223 C224 1.377(6) . no
C51 C52 1.430(17) . no
C51 C53 1.145(17) . no
C52 C53 1.379(17) 7_555 no
C210 H210 0.9485 . no
C211 H211 0.9500 . no
C212 H212 0.9506 . no
C214 H214 0.9509 . no
C215 H215 0.9507 . no
C216 H216 0.9498 . no
C217 H217 0.9504 . no
C218 H218 0.9505 . no
C220 H220 0.9500 . no
C221 H221 0.9495 . no
C222 H222 0.9493 . no
C223 H223 0.9495 . no
C224 H224 0.9501 . no
C51 H51' 0.9902 . no
C51 H51 0.9911 . no
C52 H52 0.9899 . no
C52 H52' 0.9897 . no
C53 H53 0.9900 . no
C53 H53' 0.9914 . no
C31 C32 1.489(9) . no
C32 C33 1.496(8) . no
C33 C34 1.518(9) . no
C31 H31 0.9904 . no
C31 H31' 0.9903 . no
C32 H32' 0.9898 . no
C32 H32 0.9895 . no
C33 H33 0.9897 . no
C33 H33' 0.9897 . no
C34 H34' 0.9900 . no
C34 H34 0.9896 . no
C41 C42 1.501(8) . no
C42 C42 1.524(9) 2_555 no
C41 H41 0.9894 . no
C41 H41' 0.9899 . no
C42 H42 0.9899 . no
C42 H42' 0.9898 . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
La1 C17 4.138(4) . no
La1 C126 4.279(5) . no
La1 H17 3.2545 . no
La1 H126 3.3817 . no
La1 H129 3.9619 . no
Si1 H136 3.3149 . no
O11 O12 3.154(5) . no
O11 C136 3.402(7) . no
O12 O11 3.154(5) . no
O12 O13 3.077(4) . no
O12 O14 3.074(4) . no
O12 C140 3.367(6) . no
O13 C139 3.335(6) . no
O13 O12 3.077(4) . no
O13 N11 3.213(5) . no
O14 C139 3.405(6) . no
O14 O12 3.074(4) . no
O12 H140' 2.7540 . no
O13 H139' 2.7270 . no
O13 H17 2.7560 . no
O14 H126 2.8007 . no
O31 H144' 2.5395 4_565 no
O31 H128' 2.7910 4_565 no
O41 H141' 2.7875 1_565 no
O41 H138' 2.5630 2_565 no
O41 H138' 2.5630 1_565 no
O41 H141' 2.7875 2_565 no
N11 N12 2.247(6) . no
N11 C18 3.363(6) . no
N11 O13 3.213(5) . no
N12 N11 2.247(6) . no
N11 H17 2.5777 . no
N11 H110 2.5060 . no
N11 H115 2.8284 . no
N11 H18 2.8384 . no
N12 H126 2.4842 . no
N12 H129 2.5265 . no
N12 H119 2.7872 . no
C11 C115 2.933(7) . no
C11 C143 3.529(7) . no
C12 C115 3.475(8) . no
C16 C114 3.298(7) . no
C16 C115 3.294(7) . no
C17 La1 4.138(4) . no
C18 N11 3.363(6) . no
C22 C224 3.327(8) . no
C26 C218 3.271(6) . no
C26 C28 3.257(8) . no
C28 C26 3.257(8) . no
C41 C217 3.402(8) 4_575 no
C41 C216 3.569(8) 4_575 no
C41 C138 3.590(9) 2_565 no
C41 C141 3.487(8) 1_565 no
C110 C113 3.282(6) . no
C110 C114 3.393(7) . no
C11 H18 3.0548 . no
C11 H143' 2.7783 . no
C11 H115 2.4847 . no
C111 C147 3.315(6) . no
C112 C114 3.505(6) . no
C112 C119 3.548(7) . no
C12 H115 2.6926 . no
C113 C129 3.304(7) . no
C13 H19" 2.7894 . no
C13 H19' 2.8202 . no
C113 C110 3.282(6) . no
C114 C130 3.510(7) . no
C114 C110 3.393(7) . no
C114 C16 3.298(7) . no
C114 C129 3.398(6) . no
C114 C112 3.505(6) . no
C114 C125 3.320(6) . no
C115 C16 3.294(7) . no
C115 C12 3.475(8) . no
C15 H111" 2.8341 . no
C115 C130 3.558(7) . no
C115 C11 2.933(7) . no
C15 H112 2.8073 . no
C16 H143' 2.9826 . no
C17 H148' 3.0717 . no
C17 H140 2.9614 . no
C18 H115 2.7847 . no
C118 C123 3.464(7) 6_555 no
C18 H148' 2.8306 . no
C19 H140 2.8633 . no
C119 C120 2.920(6) . no
C119 C112 3.548(7) . no
C119 C121 3.458(6) . no
C19 H13 2.5087 . no
C119 C125 3.283(6) . no
C120 C119 2.920(6) . no
C120 C135 3.536(7) . no
C21 H218 2.6581 . no
C121 C119 3.458(6) . no
C21 H28 2.5782 . no
C22 H146 2.7945 . no
C23 H127' 2.8405 . no
C23 H13 2.8306 4_564 no
C123 C118 3.464(7) 6_545 no
C24 H13 3.0738 4_564 no
C24 H127' 2.9667 . no
C24 H19" 3.0805 4_564 no
C125 C114 3.320(6) . no
C25 H111' 3.0278 . no
C125 C119 3.283(6) . no
C26 H28 2.5910 . no
C126 La1 4.279(5) . no
C26 H133 3.0443 1_565 no
C26 H218 2.9972 . no
C27 H137' 3.0380 1_565 no
C27 H224 2.7765 . no
C27 H214 2.7962 . no
C28 H137' 2.9853 1_565 no
C129 C114 3.398(6) . no
C129 C113 3.304(7) . no
C29 H137' 3.0567 1_565 no
C130 C114 3.510(7) . no
C130 C115 3.558(7) . no
C31 H128' 2.9228 4_565 no
C31 H151' 2.9004 1_565 no
C32 H29 3.0915 . no
C132 C216 3.587(7) 1_545 no
C132 C217 3.527(7) 1_545 no
C132 C144 3.511(8) . no
C133 C217 3.397(7) 1_545 no
C33 H29 2.9906 . no
C34 H22 2.9506 4_565 no
C135 C120 3.536(7) . no
C136 C214 3.528(6) 1_545 no
C138 C41 3.590(9) 2_545 no
C139 C140 3.511(6) . no
C139 C144 3.464(8) . no
C140 C139 3.511(6) . no
C141 C41 3.487(8) 1_545 no
C41 H138' 2.8666 2_565 no
C41 H138' 2.9799 1_565 no
C143 C11 3.529(7) . no
C144 C132 3.511(8) . no
C144 C139 3.464(8) . no
C147 C111 3.315(6) . no
C148 C135 3.556(7) . no
C52 H122 3.0558 . no
C53 H122 2.8289 7_555 no
C110 H147' 2.8809 . no
C111 H28 3.0821 . no
C111 H15 2.9232 . no
C111 H147' 2.6973 . no
C212 C224 3.368(6) . no
C212 C214 3.340(7) . no
C112 H15 2.8672 . no
C112 H123 2.8826 6_555 no
C113 H129 2.6236 . no
C113 H18 2.9935 . no
C113 H110 2.6025 . no
C214 C136 3.528(6) 1_565 no
C114 H110 2.9653 . no
C214 C212 3.340(7) . no
C114 H129 2.9645 . no
C114 H130" 2.8176 . no
C114 H112" 2.8017 . no
C115 H112" 3.0352 . no
C115 H18 2.9023 . no
C115 H130" 2.8068 . no
C116 H51' 3.0671 6_555 no
C116 H130" 3.0084 . no
C216 C41 3.569(8) 4_574 no
C216 C132 3.587(7) 1_565 no
C117 H52 3.0094 6_555 no
C217 C133 3.397(7) 1_565 no
C217 C132 3.527(7) 1_565 no
C217 C41 3.402(8) 4_574 no
C218 C220 3.376(7) . no
C218 C26 3.271(6) . no
C118 H112" 2.9867 . no
C119 H130" 2.9904 . no
C119 H127 2.8901 . no
C119 H112" 2.7712 . no
C120 H135' 2.8345 . no
C120 H119 2.4511 . no
C220 C218 3.376(7) . no
C121 H134 3.0805 . no
C121 H119 2.6609 . no
C122 H128" 2.8957 . no
C122 H128 2.8624 . no
C123 H118 3.0172 6_545 no
C124 H130 2.8148 . no
C124 H131" 2.8088 . no
C224 C212 3.368(6) . no
C224 C22 3.327(8) . no
C125 H135' 2.9310 . no
C125 H119 3.0708 . no
C127 H24 3.0923 . no
C127 H119 2.7870 . no
C127 H147 2.9502 . no
C128 H122 2.6108 . no
C128 H132 2.9452 . no
C130 H124 2.8529 . no
C130 H18" 2.8812 7_556 no
C131 H53 3.0036 4_555 no
C131 H124 2.9203 . no
C134 H118 2.9861 6_545 no
C135 H148 2.7611 . no
C136 H149 2.9970 . no
C136 H132' 2.9701 . no
C137 H42 3.0398 2_545 no
C137 H140' 3.0368 . no
C138 H140' 2.9033 . no
C138 H42 3.0772 2_545 no
C139 H144 2.8733 . no
C139 H140' 2.8895 . no
C140 H139' 3.0308 . no
C140 H41' 3.0356 1_545 no
C140 H17 2.9107 . no
C141 H41' 3.0482 1_545 no
C143 H147' 3.0075 . no
C144 H132 2.9151 . no
C144 H139 2.9620 . no
C146 H111 3.0264 . no
C147 H111 2.8373 . no
C147 H110 3.0024 . no
C148 H17 2.9919 . no
C148 H136 2.9869 . no
C149 H136 2.9077 . no
C149 H111" 2.9076 1_545 no
C151 H217 2.8170 4_565 no
C151 H140 3.0038 . no
C210 H42 3.0491 2_555 no
C211 H223 2.9958 3_565 no
C212 H137' 3.0721 1_565 no
C212 H214 2.6687 . no
C212 H215 3.0385 3_575 no
C213 H220 2.6291 . no
C213 H26 2.8308 . no
C213 H136' 3.0689 1_565 no
C214 H136' 2.6680 1_565 no
C214 H212 3.0751 . no
C214 H138 3.0040 3_565 no
C215 H214 3.0987 3_575 no
C215 H139 2.9735 1_565 no
C215 H136' 3.0906 1_565 no
C215 H138 2.8395 3_565 no
C216 H132' 2.8717 1_565 no
C216 H41 2.8266 4_574 no
C217 H133 2.9980 1_565 no
C217 H41 2.6617 4_574 no
C217 H132' 2.9787 1_565 no
C218 H141 3.0663 4_564 no
C218 H220 2.7394 . no
C218 H133 2.9132 1_565 no
C219 H212 2.8468 . no
C219 H22 2.6415 . no
C220 H141 2.9910 4_564 no
C223 H34 3.0676 4_564 no
C224 H22 2.6794 . no
H111' C25 3.0278 . no
H111' H112' 2.5280 . no
H111" C15 2.8341 . no
H111" C149 2.9076 1_565 no
H111" H15 2.4248 . no
H111" H149' 2.3594 1_565 no
H111" H112 2.4725 . no
H112' H111' 2.5280 . no
H112' H123 2.5393 6_555 no
H112" C118 2.9867 . no
H112" H123 2.5674 6_555 no
H112" C119 2.7712 . no
H112" C115 3.0352 . no
H112" C114 2.8017 . no
H127' H23 2.2853 . no
H127' H147 2.4842 . no
H127' H128' 2.5235 . no
H127' C24 2.9667 . no
H127' C23 2.8405 . no
H127' H24 2.5508 . no
H127" H128 2.5210 . no
H128' H127' 2.5235 . no
H128' O31 2.7910 4_564 no
H128' C31 2.9228 4_564 no
H128" H132 2.5218 . no
H128" C122 2.8957 . no
H128" H134 2.4989 . no
H130' H131' 2.4776 . no
H130" C114 2.8176 . no
H130" C116 3.0084 . no
H130" C115 2.8068 . no
H130" C119 2.9904 . no
H130" H18" 2.5306 7_556 no
H131' H130' 2.4776 . no
H131' H53 2.3491 4_555 no
H131" H124 2.3994 . no
H131" C124 2.8088 . no
H131" H130 2.4688 . no
H13 H23 2.5816 4_565 no
H13 C23 2.8306 4_565 no
H13 C24 3.0738 4_565 no
H13 H19" 2.1717 . no
H13 C19 2.5087 . no
H13 H19' 2.4543 . no
H132' C216 2.8717 1_545 no
H132' C217 2.9787 1_545 no
H132' C136 2.9701 . no
H132' H136' 2.4005 . no
H15 C111 2.9232 . no
H15 H111" 2.4248 . no
H15 C112 2.8672 . no
H15 H112 2.3400 . no
H134' H118 2.5976 6_545 no
H135' C120 2.8345 . no
H135' C125 2.9310 . no
H135' H148 2.4722 . no
H135' H131 2.3038 . no
H17 O13 2.7560 . no
H17 H140 2.2641 . no
H17 C140 2.9107 . no
H17 La1 3.2545 . no
H17 H148' 2.4051 . no
H17 C148 2.9919 . no
H17 N11 2.5777 . no
H136' C215 3.0906 1_545 no
H136' H132' 2.4005 . no
H136' C214 2.6680 1_545 no
H136' C213 3.0689 1_545 no
H18 C113 2.9935 . no
H18 C115 2.9023 . no
H18 C11 3.0548 . no
H18 H129 2.4476 . no
H18 H115 2.2295 . no
H18 N11 2.8384 . no
H18' H150" 2.4905 . no
H18' H148' 2.4979 . no
H18' H19 2.4732 . no
H18" H130" 2.5306 7_556 no
H18" C130 2.8812 7_556 no
H18" H19" 2.4805 . no
H137' C29 3.0567 1_545 no
H137' C27 3.0380 1_545 no
H137' C28 2.9853 1_545 no
H137' C212 3.0721 1_545 no
H19 H18' 2.4732 . no
H19 H151 2.4368 . no
H19' C13 2.8202 . no
H19' H140 2.5557 . no
H19' H13 2.4543 . no
H19' H142' 2.5431 . no
H19" H13 2.1717 . no
H19" C13 2.7894 . no
H19" H18" 2.4805 . no
H19" C24 3.0805 4_565 no
H138' H140' 2.5072 . no
H138' H41' 2.5495 1_545 no
H138' O41 2.5630 2_545 no
H138' C41 2.8666 2_545 no
H138' C41 2.9799 1_545 no
H138' O41 2.5630 1_545 no
H138' H41 2.5344 2_545 no
H139' O13 2.7270 . no
H139' C140 3.0308 . no
H140' H137 2.5910 . no
H140' H41' 2.4502 1_545 no
H140' C138 2.9033 . no
H140' H138' 2.5072 . no
H140' C139 2.8895 . no
H140' O12 2.7540 . no
H140' C137 3.0368 . no
H22 C224 2.6794 . no
H22 C219 2.6415 . no
H22 C34 2.9506 4_564 no
H22 H34' 2.5646 4_564 no
H141' H221 2.3738 3_565 no
H141' O41 2.7875 2_545 no
H141' O41 2.7875 1_545 no
H23 H13 2.5816 4_564 no
H23 H127' 2.2853 . no
H142' H34' 2.5217 . no
H142' H19' 2.5431 . no
H24 H127' 2.5508 . no
H24 C127 3.0923 . no
H143' H111 2.5274 . no
H143' C16 2.9826 . no
H143' C11 2.7783 . no
H144' O31 2.5395 4_564 no
H26 H28 2.5956 . no
H26 C213 2.8308 . no
H146' H143 2.4348 . no
H28 C21 2.5782 . no
H28 C111 3.0821 . no
H28 H26 2.5956 . no
H28 C26 2.5910 . no
H147' C111 2.6973 . no
H147' H110 2.3497 . no
H147' H111 2.1484 . no
H147' C110 2.8809 . no
H147' C143 3.0075 . no
H29 H32 2.4837 . no
H29 C33 2.9906 . no
H29 C32 3.0915 . no
H148' C17 3.0717 . no
H148' C18 2.8306 . no
H148' H17 2.4051 . no
H148' H18' 2.4979 . no
H149' H111" 2.3594 1_545 no
H31 H151' 2.5919 1_565 no
H31' H151' 2.5329 1_565 no
H32 H29 2.4837 . no
H32' H42' 2.3831 . no
H150" H18' 2.4905 . no
H34 C223 3.0676 4_565 no
H34' H142' 2.5217 . no
H34' H22 2.5646 4_565 no
H151' H31 2.5919 1_545 no
H151' C31 2.9004 1_545 no
H151' H31' 2.5329 1_545 no
H151" H137 2.4981 . no
H41 C217 2.6617 4_575 no
H41 C216 2.8266 4_575 no
H41 H138' 2.5344 2_565 no
H41' C141 3.0482 1_565 no
H41' C140 3.0356 1_565 no
H41' H140' 2.4502 1_565 no
H41' H138' 2.5495 1_565 no
H42 C137 3.0398 2_565 no
H42 C138 3.0772 2_565 no
H42 C210 3.0491 2_555 no
H42' H32' 2.3831 . no
H51' C116 3.0671 6_545 no
H52 C117 3.0094 6_545 no
H53 C131 3.0036 4_554 no
H53 H131' 2.3491 4_554 no
H53' H128 2.2391 7_555 no
H53' H122 2.2588 7_555 no
H110 C114 2.9653 . no
H110 C147 3.0024 . no
H110 H127 2.5536 . no
H110 C113 2.6025 . no
H110 H147' 2.3497 . no
H110 N11 2.5060 . no
H111 C146 3.0264 . no
H111 C147 2.8373 . no
H111 H147' 2.1484 . no
H111 H143' 2.5274 . no
H112 H111" 2.4725 . no
H112 C15 2.8073 . no
H112 H15 2.3400 . no
H115 N11 2.8284 . no
H115 C11 2.4847 . no
H115 H18 2.2295 . no
H115 C18 2.7847 . no
H115 C12 2.6926 . no
H118 C134 2.9861 6_555 no
H118 C123 3.0172 6_555 no
H118 H134' 2.5976 6_555 no
H119 C120 2.4511 . no
H119 C121 2.6609 . no
H119 H127 2.1914 . no
H119 C127 2.7870 . no
H119 C125 3.0708 . no
H119 N12 2.7872 . no
H122 H53' 2.2588 7_555 no
H122 C52 3.0558 . no
H122 C128 2.6108 . no
H122 H128 2.2614 . no
H122 C53 2.8289 7_555 no
H123 H112" 2.5674 6_545 no
H123 H112' 2.5393 6_545 no
H123 C112 2.8826 6_545 no
H124 C130 2.8529 . no
H124 H131" 2.3994 . no
H124 C131 2.9203 . no
H124 H130 2.3401 . no
H126 O14 2.8007 . no
H126 La1 3.3817 . no
H126 N12 2.4842 . no
H127 H110 2.5536 . no
H127 H119 2.1914 . no
H127 C119 2.8901 . no
H128 H53' 2.2391 7_555 no
H128 H127" 2.5210 . no
H128 H122 2.2614 . no
H128 C122 2.8624 . no
H129 La1 3.9619 . no
H129 H18 2.4476 . no
H129 C114 2.9645 . no
H129 N12 2.5265 . no
H129 C113 2.6236 . no
H130 H124 2.3401 . no
H130 C124 2.8148 . no
H130 H131" 2.4688 . no
H131 H135' 2.3038 . no
H131 H148 2.5355 . no
H132 H128" 2.5218 . no
H132 C128 2.9452 . no
H132 C144 2.9151 . no
H133 C217 2.9980 1_545 no
H133 C218 2.9132 1_545 no
H133 C26 3.0443 1_545 no
H134 C121 3.0805 . no
H134 H128" 2.4989 . no
H135 H148 2.5478 . no
H136 C148 2.9869 . no
H136 H149 2.1333 . no
H136 Si1 3.3149 . no
H136 C149 2.9077 . no
H137 H151" 2.4981 . no
H137 H140' 2.5910 . no
H138 C214 3.0040 3_565 no
H138 C215 2.8396 3_565 no
H139 C215 2.9735 1_545 no
H139 H144 2.2217 . no
H139 H215 2.4446 1_545 no
H139 C144 2.9620 . no
H140 C151 3.0038 . no
H140 C19 2.8633 . no
H140 C17 2.9614 . no
H140 H17 2.2641 . no
H140 H151 2.3992 . no
H140 H19' 2.5557 . no
H141 C218 3.0663 4_565 no
H141 C220 2.9910 4_565 no
H141 H220 2.4469 4_565 no
H143 H146' 2.4348 . no
H144 H139 2.2217 . no
H144 C139 2.8733 . no
H145 H212 2.5645 3_565 no
H146 C22 2.7945 . no
H147 C127 2.9502 . no
H147 H127' 2.4842 . no
H148 H135' 2.4722 . no
H148 H131 2.5355 . no
H148 C135 2.7611 . no
H148 H135 2.5478 . no
H149 C136 2.9970 . no
H149 H136 2.1333 . no
H151 H217 2.4195 4_565 no
H151 H140 2.3992 . no
H151 H19 2.4368 . no
H211 H216 2.5420 3_575 no
H212 H215 2.4938 3_575 no
H212 H145 2.5645 3_565 no
H212 C214 3.0751 . no
H212 C219 2.8468 . no
H212 H214 2.4338 . no
H214 H212 2.4338 . no
H214 C215 3.0987 3_575 no
H214 H215 2.3596 3_575 no
H214 C212 2.6687 . no
H214 C27 2.7962 . no
H215 H139 2.4446 1_565 no
H215 C212 3.0385 3_575 no
H215 H212 2.4938 3_575 no
H215 H214 2.3596 3_575 no
H216 H211 2.5420 3_575 no
H217 C151 2.8170 4_564 no
H217 H151 2.4195 4_564 no
H218 C21 2.6581 . no
H218 C26 2.9972 . no
H220 C213 2.6291 . no
H220 H141 2.4469 4_564 no
H220 C218 2.7394 . no
H221 H141' 2.3738 3_565 no
H223 C211 2.9958 3_565 no
H224 C27 2.7765 . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C138 H138' O41 0.9900 2.5600 3.508(7) 160.00 1_545 yes
C138 H138' O41 0.9900 2.5600 3.508(7) 160.00 2_545 yes
C144 H144' O31 0.9900 2.5400 3.451(7) 153.00 4_564 yes
C110 H110 N11 1.0000 2.5100 2.990(6) 109.00 . yes
C126 H126 N12 1.0000 2.4800 2.881(6) 103.00 . yes
C129 H129 N12 1.0000 2.5300 3.008(6) 109.00 . yes
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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O12 La1 O11 C132 53.3(4) . . . no
O12 La1 O11 C135 -123.0(4) . . . no
O13 La1 O11 C132 47.8(4) . . . no
O13 La1 O11 C135 -128.5(4) . . . no
O14 La1 O11 C132 -20.8(4) . . . no
O14 La1 O11 C135 162.9(4) . . . no
N11 La1 O11 C132 -118.2(4) . . . no
N11 La1 O11 C135 65.5(4) . . . no
N12 La1 O11 C132 -118.5(4) . . . no
N12 La1 O11 C135 65.2(4) . . . no
C148 La1 O11 C132 145.1(4) . . . no
C148 La1 O11 C135 -31.2(4) . . . no
O11 La1 O12 C136 55.7(3) . . . no
O11 La1 O12 C139 -136.5(4) . . . no
O13 La1 O12 C136 -127.3(3) . . . no
O13 La1 O12 C139 40.6(3) . . . no
O14 La1 O12 C136 141.6(3) . . . no
O14 La1 O12 C139 -50.6(3) . . . no
N11 La1 O12 C136 -137.3(3) . . . no
N11 La1 O12 C139 30.5(5) . . . no
N12 La1 O12 C136 74.7(4) . . . no
N12 La1 O12 C139 -117.5(4) . . . no
C148 La1 O12 C136 -29.4(3) . . . no
C148 La1 O12 C139 138.4(4) . . . no
O11 La1 O13 C140 69.0(3) . . . no
O11 La1 O13 C143 -111.7(3) . . . no
O12 La1 O13 C140 63.5(3) . . . no
O12 La1 O13 C143 -117.1(3) . . . no
O14 La1 O13 C140 136.5(3) . . . no
O14 La1 O13 C143 -44.2(3) . . . no
N11 La1 O13 C140 -121.5(3) . . . no
N11 La1 O13 C143 57.9(3) . . . no
N12 La1 O13 C140 -128.7(3) . . . no
N12 La1 O13 C143 50.7(4) . . . no
C148 La1 O13 C140 -24.8(3) . . . no
C148 La1 O13 C143 154.5(3) . . . no
O11 La1 O14 C144 45.6(5) . . . no
O11 La1 O14 C147 -141.3(3) . . . no
O12 La1 O14 C144 -31.5(5) . . . no
O12 La1 O14 C147 141.6(3) . . . no
O13 La1 O14 C144 -105.5(5) . . . no
O13 La1 O14 C147 67.6(3) . . . no
N11 La1 O14 C144 177.7(5) . . . no
N11 La1 O14 C147 -9.3(3) . . . no
N12 La1 O14 C144 124.9(5) . . . no
N12 La1 O14 C147 -62.1(3) . . . no
O11 La1 N11 C11 173.7(4) . . . no
O11 La1 N11 C113 -3.3(3) . . . no
O12 La1 N11 C11 10.9(6) . . . no
O12 La1 N11 C113 -166.1(2) . . . no
O13 La1 N11 C11 1.1(4) . . . no
O13 La1 N11 C113 -176.0(3) . . . no
O14 La1 N11 C11 84.7(4) . . . no
O14 La1 N11 C113 -92.3(3) . . . no
N12 La1 N11 C11 174.1(5) . . . no
N12 La1 N11 C113 -3.0(2) . . . no
C148 La1 N11 C11 -95.2(5) . . . no
C148 La1 N11 C113 87.8(3) . . . no
O11 La1 N12 C113 -177.3(3) . . . no
O11 La1 N12 C120 -11.8(4) . . . no
O12 La1 N12 C113 164.1(2) . . . no
O12 La1 N12 C120 -30.4(6) . . . no
O13 La1 N12 C113 11.9(3) . . . no
O13 La1 N12 C120 177.4(4) . . . no
O14 La1 N12 C113 102.1(3) . . . no
O14 La1 N12 C120 -92.4(4) . . . no
N11 La1 N12 C113 3.0(2) . . . no
N11 La1 N12 C120 168.5(5) . . . no
C148 La1 N12 C113 -93.0(3) . . . no
C148 La1 N12 C120 72.5(4) . . . no
O11 La1 C148 Si1 -101.8(5) . . . no
O12 La1 C148 Si1 -26.5(5) . . . no
O13 La1 C148 Si1 47.0(5) . . . no
N11 La1 C148 Si1 125.8(5) . . . no
N12 La1 C148 Si1 178.5(5) . . . no
C149 Si1 C148 La1 79.6(6) . . . no
C151 Si1 C148 La1 -41.0(6) . . . no
C150 Si1 C148 La1 -158.7(5) . . . no
La1 O11 C132 C133 178.7(3) . . . no
C135 O11 C132 C133 -4.6(5) . . . no
La1 O11 C135 C134 -156.9(3) . . . no
C132 O11 C135 C134 26.2(5) . . . no
C139 O12 C136 C137 -38.3(4) . . . no
La1 O12 C139 C138 -138.5(4) . . . no
C136 O12 C139 C138 30.7(5) . . . no
La1 O12 C136 C137 132.3(4) . . . no
C143 O13 C140 C141 9.8(5) . . . no
La1 O13 C143 C142 -164.9(3) . . . no
La1 O13 C140 C141 -170.7(3) . . . no
C140 O13 C143 C142 14.6(5) . . . no
La1 O14 C147 C146 -138.4(3) . . . no
C147 O14 C144 C145 -39.6(5) . . . no
C144 O14 C147 C146 37.5(5) . . . no
La1 O14 C144 C145 133.7(5) . . . no
C34 O31 C31 C32 18.7(7) . . . no
C31 O31 C34 C33 2.2(8) . . . no
C41 O41 C41 C42 -10.6(6) 2_555 . . no
La1 N11 C113 N12 4.9(4) . . . no
C11 N11 C113 C114 6.4(6) . . . no
C113 N11 C11 C12 -116.6(5) . . . no
C113 N11 C11 C16 66.8(6) . . . no
La1 N11 C113 C114 -175.8(4) . . . no
C11 N11 C113 N12 -172.9(4) . . . no
La1 N11 C11 C12 66.9(6) . . . no
La1 N11 C11 C16 -109.7(5) . . . no
La1 N12 C120 C125 -96.7(5) . . . no
C120 N12 C113 N11 -173.3(4) . . . no
C113 N12 C120 C121 -116.5(5) . . . no
La1 N12 C113 N11 -4.9(4) . . . no
C120 N12 C113 C114 7.3(7) . . . no
C113 N12 C120 C125 66.0(6) . . . no
La1 N12 C113 C114 175.7(3) . . . no
La1 N12 C120 C121 80.9(5) . . . no
N11 C11 C16 C110 3.3(8) . . . no
N11 C11 C12 C17 0.9(7) . . . no
C16 C11 C12 C17 177.5(5) . . . no
C16 C11 C12 C13 -3.9(7) . . . no
C12 C11 C16 C110 -173.3(5) . . . no
C12 C11 C16 C15 3.9(7) . . . no
N11 C11 C12 C13 179.5(4) . . . no
N11 C11 C16 C15 -179.6(5) . . . no
C17 C12 C13 C14 179.6(5) . . . no
C13 C12 C17 C19 24.6(7) . . . no
C11 C12 C17 C19 -156.8(5) . . . no
C11 C12 C13 C14 1.0(8) . . . no
C13 C12 C17 C18 -99.7(5) . . . no
C11 C12 C17 C18 78.9(5) . . . no
C12 C13 C14 C15 1.9(8) . . . no
C13 C14 C15 C16 -1.9(8) . . . no
C14 C15 C16 C110 176.3(5) . . . no
C14 C15 C16 C11 -1.0(8) . . . no
C15 C16 C110 C112 60.7(6) . . . no
C15 C16 C110 C111 -61.7(6) . . . no
C11 C16 C110 C111 115.5(5) . . . no
C11 C16 C110 C112 -122.1(5) . . . no
C112 C110 C111 H111 -176.59 . . . no
H110 C110 C111 H111' -54.32 . . . no
C112 C110 C111 H111" -56.68 . . . no
C111 C110 C112 H112' -60.13 . . . no
C112 C110 C111 H111' 63.35 . . . no
H110 C110 C111 H111" -174.35 . . . no
H110 C110 C111 H111 65.74 . . . no
C111 C110 C112 H112" 179.97 . . . no
C16 C110 C111 H111 -53.02 . . . no
H110 C110 C112 H112 177.47 . . . no
C16 C110 C112 H112' 176.26 . . . no
C16 C110 C112 H112 -63.76 . . . no
C16 C110 C112 H112" 56.36 . . . no
H110 C110 C112 H112' 57.49 . . . no
C16 C110 C111 H111' -173.08 . . . no
C16 C110 C111 H111" 66.89 . . . no
H110 C110 C112 H112" -62.40 . . . no
C111 C110 C112 H112 59.85 . . . no
C115 C114 C119 H119 179.11 . . . no
C113 C114 C115 H115 -0.03 . . . no
C113 C114 C119 H119 -0.26 . . . no
C119 C114 C115 H115 -179.41 . . . no
H115 C115 C116 C117 180.00 . . . no
C114 C115 C116 H116 179.97 . . . no
H115 C115 C116 H116 -0.04 . . . no
C115 C116 C117 H117 179.82 . . . no
H116 C116 C117 H117 -0.15 . . . no
H116 C116 C117 C118 179.79 . . . no
C116 C117 C118 H118 179.92 . . . no
H117 C117 C118 C119 179.83 . . . no
H117 C117 C118 H118 -0.15 . . . no
C117 C118 C119 H119 -179.33 . . . no
H118 C118 C119 C114 -179.30 . . . no
H118 C118 C119 H119 0.65 . . . no
C122 C121 C126 H126 153.19 . . . no
C22 C21 B2 C219 -9.2(7) . . . no
C126 C121 C122 H122 -1.55 . . . no
C120 C121 C126 H126 -29.81 . . . no
C22 C21 C26 C25 -1.2(7) . . . no
C26 C21 C22 C23 1.3(7) . . . no
B2 C21 C22 C23 -179.2(5) . . . no
C22 C21 B2 C27 108.9(5) . . . no
C22 C21 B2 C213 -129.1(5) . . . no
C120 C121 C122 H122 -178.67 . . . no
C26 C21 B2 C27 -71.6(6) . . . no
C26 C21 B2 C213 50.3(6) . . . no
B2 C21 C26 C25 179.3(5) . . . no
C26 C21 B2 C219 170.2(4) . . . no
H122 C122 C123 C124 -177.61 . . . no
C21 C22 C23 C24 -0.3(7) . . . no
H122 C122 C123 H123 2.37 . . . no
C121 C122 C123 H123 -177.56 . . . no
H123 C123 C124 C125 177.52 . . . no
H123 C123 C124 H124 -2.49 . . . no
C22 C23 C24 C25 -0.9(7) . . . no
C122 C123 C124 H124 177.48 . . . no
H124 C124 C125 C129 -1.18 . . . no
C23 C24 C25 C26 1.0(7) . . . no
H124 C124 C125 C120 178.83 . . . no
C120 C125 C129 H129 -1.99 . . . no
C24 C25 C26 C21 0.1(8) . . . no
C124 C125 C129 H129 178.02 . . . no
C128 C126 C127 H127" -68.62 . . . no
C121 C126 C128 H128' 165.29 . . . no
C121 C126 C128 H128" 45.30 . . . no
H126 C126 C128 H128 167.01 . . . no
H126 C126 C128 H128" -73.04 . . . no
C128 C126 C127 H127' 51.34 . . . no
C121 C126 C127 H127" 58.66 . . . no
C128 C126 C127 H127 171.36 . . . no
H126 C126 C127 H127 55.58 . . . no
C121 C126 C127 H127 -61.37 . . . no
H126 C126 C128 H128' 46.95 . . . no
C121 C126 C128 H128 -74.66 . . . no
C127 C126 C128 H128 51.17 . . . no
H126 C126 C127 H127' -64.45 . . . no
H126 C126 C127 H127" 175.60 . . . no
C127 C126 C128 H128' -68.88 . . . no
C127 C126 C128 H128" 171.13 . . . no
C121 C126 C127 H127' 178.61 . . . no
C28 C27 B2 C213 -112.1(5) . . . no
C212 C27 B2 C21 -170.8(4) . . . no
C28 C27 B2 C21 6.3(6) . . . no
C212 C27 C28 C29 0.8(7) . . . no
C212 C27 B2 C213 70.8(6) . . . no
C212 C27 B2 C219 -50.0(6) . . . no
B2 C27 C28 C29 -176.4(5) . . . no
C28 C27 B2 C219 127.1(5) . . . no
C28 C27 C212 C211 0.1(6) . . . no
B2 C27 C212 C211 177.5(4) . . . no
C27 C28 C29 C210 -1.7(8) . . . no
C130 C129 C131 H131' 58.64 . . . no
C130 C129 C131 H131" -61.43 . . . no
C125 C129 C130 H130" 54.55 . . . no
C131 C129 C130 H130" 178.03 . . . no
C131 C129 C130 H130 58.04 . . . no
H129 C129 C131 H131 61.36 . . . no
C125 C129 C130 H130' 174.63 . . . no
H129 C129 C130 H130 175.36 . . . no
C125 C129 C130 H130 -65.44 . . . no
C131 C129 C130 H130' -61.89 . . . no
C28 C29 C210 C211 1.6(8) . . . no
C125 C129 C131 H131 -57.49 . . . no
H129 C129 C131 H131" -178.76 . . . no
H129 C129 C131 H131' -58.69 . . . no
C130 C129 C131 H131 178.68 . . . no
H129 C129 C130 H130' 55.43 . . . no
H129 C129 C130 H130" -64.65 . . . no
C125 C129 C131 H131' -177.53 . . . no
C125 C129 C131 H131" 62.39 . . . no
O11 C132 C133 H133' -138.58 . . . no
H132 C132 C133 C134 100.72 . . . no
O11 C132 C133 H133 100.40 . . . no
H132 C132 C133 H133 -139.72 . . . no
H132' C132 C133 H133 -19.34 . . . no
H132' C132 C133 C134 -138.90 . . . no
H132' C132 C133 H133' 101.67 . . . no
H132 C132 C133 H133' -18.71 . . . no
H133' C133 C134 H134 34.64 . . . no
H133 C133 C134 C135 -85.36 . . . no
C132 C133 C134 H134' 153.22 . . . no
H133' C133 C134 C135 153.60 . . . no
H133 C133 C134 H134 155.68 . . . no
C132 C133 C134 H134 -84.73 . . . no
H133 C133 C134 H134' 33.64 . . . no
H133' C133 C134 H134' -87.41 . . . no
H134' C134 C135 H135 -36.79 . . . no
C133 C134 C135 H135' -156.57 . . . no
H134 C134 C135 H135' -37.66 . . . no
H134 C134 C135 H135 -158.92 . . . no
C133 C134 C135 H135 82.17 . . . no
H134' C134 C135 O11 -156.21 . . . no
H134' C134 C135 H135' 84.47 . . . no
H134 C134 C135 O11 81.66 . . . no
H136' C136 C137 H137 151.30 . . . no
H136 C136 C137 C138 149.67 . . . no
H136 C136 C137 H137 30.16 . . . no
H136 C136 C137 H137' -91.03 . . . no
H136' C136 C137 C138 -89.18 . . . no
H136' C136 C137 H137' 30.12 . . . no
O12 C136 C137 H137' 149.62 . . . no
O12 C136 C137 H137 -89.19 . . . no
H137 C137 C138 H138' -11.93 . . . no
H137' C137 C138 C139 -131.05 . . . no
H137 C137 C138 C139 107.66 . . . no
C136 C137 C138 H138' -131.40 . . . no
H137' C137 C138 H138' 109.36 . . . no
C136 C137 C138 H138 107.97 . . . no
H137 C137 C138 H138 -132.56 . . . no
H137' C137 C138 H138 -11.27 . . . no
H138 C138 C139 H139 -11.05 . . . no
C137 C138 C139 H139 108.70 . . . no
H138 C138 C139 H139' 109.05 . . . no
H138 C138 C139 O12 -130.93 . . . no
H138' C138 C139 H139 -131.75 . . . no
C137 C138 C139 H139' -131.19 . . . no
H138' C138 C139 O12 108.37 . . . no
H138' C138 C139 H139' -11.65 . . . no
O13 C140 C141 H141 -149.05 . . . no
H140' C140 C141 H141 91.10 . . . no
H140 C140 C141 C142 89.91 . . . no
H140' C140 C141 C142 -149.77 . . . no
O13 C140 C141 H141' 89.20 . . . no
H140 C140 C141 H141' -150.97 . . . no
H140 C140 C141 H141 -29.22 . . . no
H140' C140 C141 H141' -30.65 . . . no
H141' C141 C142 H142' 159.90 . . . no
H141 C141 C142 C143 157.17 . . . no
H141 C141 C142 H142' 38.25 . . . no
H141' C141 C142 H142 37.74 . . . no
H141 C141 C142 H142 -83.91 . . . no
C140 C141 C142 H142 156.91 . . . no
C140 C141 C142 H142' -80.93 . . . no
H141' C141 C142 C143 -81.17 . . . no
H142' C142 C143 H143' -33.19 . . . no
H142 C142 C143 O13 -151.43 . . . no
H142 C142 C143 H143' 88.93 . . . no
C141 C142 C143 H143' -152.11 . . . no
C141 C142 C143 H143 87.19 . . . no
H142' C142 C143 O13 86.46 . . . no
H142' C142 C143 H143 -153.88 . . . no
H142 C142 C143 H143 -31.77 . . . no
H144' C144 C145 C146 -93.36 . . . no
H144 C144 C145 C146 146.01 . . . no
H144 C144 C145 H145 26.78 . . . no
H144' C144 C145 H145 147.42 . . . no
O14 C144 C145 H145' 145.73 . . . no
O14 C144 C145 H145 -92.91 . . . no
H144' C144 C145 H145' 26.06 . . . no
H144 C144 C145 H145' -94.57 . . . no
H145' C145 C146 C147 -123.12 . . . no
H145' C145 C146 H146 -3.79 . . . no
H145 C145 C146 C147 115.48 . . . no
C144 C145 C146 H146' -123.32 . . . no
C144 C145 C146 H146 115.59 . . . no
H145 C145 C146 H146' -4.10 . . . no
H145' C145 C146 H146' 117.30 . . . no
H145 C145 C146 H146 -125.18 . . . no
H146' C146 C147 H147' -20.59 . . . no
H146' C146 C147 H147 -140.62 . . . no
H146 C146 C147 H147' 100.62 . . . no
H146 C146 C147 O14 -139.49 . . . no
H146 C146 C147 H147 -19.40 . . . no
C145 C146 C147 H147' -140.10 . . . no
C145 C146 C147 H147 99.87 . . . no
H146' C146 C147 O14 99.30 . . . no
C29 C210 C211 C212 -0.7(7) . . . no
C210 C211 C212 C27 -0.2(7) . . . no
C214 C213 B2 C27 -22.2(7) . . . no
C214 C213 B2 C219 97.1(6) . . . no
C218 C213 B2 C27 160.8(4) . . . no
C214 C213 B2 C21 -142.1(5) . . . no
C218 C213 C214 C215 0.4(7) . . . no
C218 C213 B2 C21 41.0(6) . . . no
C218 C213 B2 C219 -79.9(6) . . . no
B2 C213 C218 C217 177.1(5) . . . no
B2 C213 C214 C215 -176.7(5) . . . no
C214 C213 C218 C217 -0.2(7) . . . no
C213 C214 C215 C216 -0.3(7) . . . no
C214 C215 C216 C217 0.0(7) . . . no
C215 C216 C217 C218 0.2(7) . . . no
C216 C217 C218 C213 -0.1(7) . . . no
C224 C219 B2 C21 73.2(6) . . . no
C224 C219 B2 C27 -46.2(6) . . . no
C224 C219 B2 C213 -168.7(5) . . . no
C224 C219 C220 C221 -2.0(8) . . . no
C220 C219 B2 C27 136.0(5) . . . no
C220 C219 B2 C213 13.5(8) . . . no
B2 C219 C224 C223 -177.4(5) . . . no
B2 C219 C220 C221 175.9(5) . . . no
C220 C219 C224 C223 0.6(8) . . . no
C220 C219 B2 C21 -104.6(6) . . . no
C219 C220 C221 C222 1.2(9) . . . no
C220 C221 C222 C223 1.1(8) . . . no
C221 C222 C223 C224 -2.4(8) . . . no
C222 C223 C224 C219 1.6(8) . . . no
C53 C51 C52 C53 -4(2) . . 7_555 no
C52 C51 C53 C52 4(2) . . 7_555 no
C51 C52 C53 C51 3.1(19) . 7_555 7_555 no
O31 C31 C32 C33 -32.2(8) . . . no
C31 C32 C33 C34 32.0(8) . . . no
C32 C33 C34 O31 -21.6(8) . . . no
O41 C41 C42 C42 26.9(7) . . 2_555 no
C41 C42 C42 C41 -32.6(7) . 2_555 2_555 no
