#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/13/7111375.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111375
loop_
_publ_author_name
'Hill, Robert J.'
'Long, De-Liang'
'Turvey, Mark S.'
'Blake, Alexander J.'
'Champness, Neil R.'
'Hubberstey, Peter'
'Wilson, Claire'
'Schr�der, Martin'
_publ_section_title
;
 Unprecedented bilayer topologies in 5- and 6-connected framework
 polymersElectronic supplementary information (ESI) available: synthesis,
 characterisation, additional views and crystallographic details. See
 http://www.rsc.org/suppdata/cc/b4/b407554d/
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1792
_journal_page_last               1793
_journal_paper_doi               10.1039/b407554d
_journal_year                    2004
_chemical_formula_sum            'C86.7 H91.8 B2 La N5 O11.7'
_chemical_formula_weight         1551.58
_chemical_melting_point
'(C36 H41 La N5 O9), 2(C24 H20 B), 2.7(C H4 O)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   'difference Fourier methods'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.946(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.269(7)
_cell_length_b                   17.698(3)
_cell_length_c                   18.718(3)
_cell_measurement_reflns_used    5614
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.9
_cell_volume                     15693(4)
_computing_cell_refinement       'SAINT (Bruker, 1999a)'
_computing_data_collection       'SMART version 5.054 (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC version 5.03 (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'Bruker SMART CCD Area Detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70902
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999b)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6461
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.68
_refine_diff_density_min         -0.65
_refine_diff_density_rms         0.10
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    'refined in riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         15221
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.105
_refine_ls_R_factor_gt           0.068
_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)+(0.0982P)²+89.1026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.181
_refine_ls_wR_factor_ref         0.208
_reflns_number_gt                9822
_reflns_number_total             15221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b407554dsup1.cif
_cod_data_source_block           LANBBP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'placed geometrically' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        15693(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C86.70 H91.80 B2 La N5 O11.70'
_cod_database_code               7111375
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
La La 0.126446(7) 0.745574(19) 0.094890(19) 0.03878(13) Uani 1 1 d . . .
O1 O 0.1610(2) 0.6738(5) 0.2110(4) 0.069(3) Uani 0.80(2) 1 d P A 1
C1 C 0.1692(3) 0.5998(7) 0.2338(7) 0.093(5) Uani 0.80(2) 1 d P A 1
O5 O 0.1919(2) 0.7951(5) 0.2937(5) 0.056(2) Uiso 0.50 1 d PD B 1
C5 C 0.2205(5) 0.8095(13) 0.3161(12) 0.102(6) Uiso 0.50 1 d PD B 1
O1' O 0.1492(7) 0.6425(17) 0.2033(15) 0.047(8) Uiso 0.20(2) 1 d P A 2
C1' C 0.1466(7) 0.5632(18) 0.2138(18) 0.044(10) Uiso 0.20(2) 1 d P A 2
O5' O 0.2027(6) 0.6676(16) 0.2701(16) 0.076(8) Uiso 0.20 1 d PD C 2
C5' C 0.1979(13) 0.739(3) 0.300(3) 0.109(18) Uiso 0.20 1 d PD C 2
O2 O 0.07096(10) 0.7192(3) 0.0836(3) 0.0652(13) Uani 1 1 d . A .
C2 C 0.0508(2) 0.6542(5) 0.0688(6) 0.089(3) Uani 1 1 d . . .
H2A H 0.0376 0.6596 0.0991 0.133 Uiso 1 1 calc R A .
H2B H 0.0613 0.6068 0.0815 0.133 Uiso 1 1 calc R . .
H2C H 0.0403 0.6537 0.0161 0.133 Uiso 1 1 calc R . .
O20 O 0.10286(11) 0.7465(3) -0.0413(3) 0.0591(12) Uani 1 1 d . A .
O30 O 0.10254(12) 0.8707(3) 0.0901(2) 0.0609(13) Uani 1 1 d . A .
O40 O 0.11332(10) 0.6139(2) 0.0753(3) 0.0542(12) Uani 1 1 d . A .
O50 O 0.16352(10) 0.6749(3) 0.0543(3) 0.0677(15) Uani 1 1 d . A .
O60 O 0.11755(13) 0.7757(3) 0.2192(3) 0.0700(15) Uani 1 1 d . A .
O11 O 0.15242(11) 0.8392(3) 0.0309(3) 0.0619(13) Uani 1 1 d . A .
O12 O 0.16895(11) 0.8297(3) 0.1535(3) 0.0700(14) Uani 1 1 d . A .
C11 C 0.17008(15) 0.8578(4) 0.0917(5) 0.064(2) Uani 1 1 d . A .
C12 C 0.19260(16) 0.9161(5) 0.0944(5) 0.073(2) Uani 1 1 d D A 1
C13 C 0.1892(2) 0.9543(6) 0.0151(8) 0.067(4) Uani 0.675(12) 1 d PD A 1
C14 C 0.2155(3) 1.0054(7) 0.0199(12) 0.095(6) Uani 0.675(12) 1 d PD A 1
C15 C 0.2021(4) 1.0829(10) -0.0017(13) 0.097(9) Uani 0.675(12) 1 d PD A 1
C16 C 0.1782(3) 1.0830(7) 0.0366(9) 0.086(5) Uani 0.675(12) 1 d PD A 1
C17 C 0.1646(2) 1.0089(6) -0.0005(7) 0.066(3) Uani 0.675(12) 1 d PD A 1
C18 C 0.1604(3) 1.0331(9) -0.0850(8) 0.079(4) Uani 0.675(12) 1 d PD A 1
C19 C 0.1851(4) 1.0820(10) -0.0850(10) 0.106(6) Uani 0.675(12) 1 d PD A 1
C13' C 0.1813(4) 0.9932(10) 0.0534(11) 0.053(6) Uiso 0.325(12) 1 d PDU A 2
C14' C 0.2028(5) 1.0604(12) 0.0761(13) 0.060(6) Uiso 0.325(12) 1 d PDU A 2
C15' C 0.2062(8) 1.093(2) 0.0021(18) 0.063(9) Uiso 0.325(12) 1 d PDU A 2
C16' C 0.2070(5) 1.0145(15) -0.0367(16) 0.068(7) Uiso 0.325(12) 1 d PDU A 2
C17' C 0.1781(5) 0.9852(15) -0.0299(13) 0.069(7) Uiso 0.325(12) 1 d PDU A 2
C18' C 0.1567(7) 1.0559(17) -0.061(2) 0.102(11) Uiso 0.325(12) 1 d PDU A 2
C19' C 0.1767(5) 1.1230(16) -0.0439(16) 0.075(7) Uiso 0.325(12) 1 d PDU A 2
N20 N 0.10423(12) 0.7984(3) -0.0906(3) 0.0480(13) Uani 1 1 d . . .
C21 C 0.09562(16) 0.8694(4) -0.0827(4) 0.0565(18) Uani 1 1 d . A .
H21A H 0.0886 0.8819 -0.0417 0.068 Uiso 1 1 calc R . .
C22 C 0.09704(14) 0.9232(4) -0.1337(4) 0.0522(16) Uani 1 1 d . . .
H22A H 0.0914 0.9734 -0.1267 0.063 Uiso 1 1 calc R A .
C23 C 0.10644(13) 0.9072(4) -0.1954(3) 0.0448(14) Uani 1 1 d . . .
C24 C 0.11519(14) 0.8337(4) -0.2008(4) 0.0478(15) Uani 1 1 d . . .
H24A H 0.1221 0.8195 -0.2415 0.057 Uiso 1 1 calc R A .
C25 C 0.11396(13) 0.7813(4) -0.1480(4) 0.0476(15) Uani 1 1 d . A .
H25A H 0.1202 0.7312 -0.1527 0.057 Uiso 1 1 calc R . .
N30 N 0.10385(13) 0.9224(3) 0.1434(3) 0.0495(13) Uani 1 1 d . . .
C31 C 0.12328(19) 0.9759(5) 0.1542(5) 0.075(2) Uani 1 1 d . A .
H31A H 0.1362 0.9759 0.1247 0.090 Uiso 1 1 calc R . .
C32 C 0.12547(17) 1.0322(4) 0.2075(5) 0.068(2) Uani 1 1 d . . .
H32A H 0.1400 1.0692 0.2150 0.081 Uiso 1 1 calc R A .
C33 C 0.10649(13) 1.0337(3) 0.2488(3) 0.0425(14) Uani 1 1 d . . .
C34 C 0.08629(14) 0.9758(4) 0.2354(4) 0.0525(17) Uani 1 1 d . . .
H34A H 0.0729 0.9743 0.2635 0.063 Uiso 1 1 calc R A .
C35 C 0.08547(15) 0.9216(4) 0.1829(4) 0.0556(17) Uani 1 1 d . A .
H35A H 0.0715 0.8831 0.1748 0.067 Uiso 1 1 calc R . .
N40 N 0.11449(11) 0.5622(3) 0.0254(3) 0.0462(13) Uani 1 1 d . . .
C41 C 0.09230(15) 0.5531(4) -0.0349(4) 0.0602(19) Uani 1 1 d . A .
H41A H 0.0766 0.5863 -0.0429 0.072 Uiso 1 1 calc R . .
C42 C 0.09229(15) 0.4969(4) -0.0844(4) 0.0616(19) Uani 1 1 d . . .
H42A H 0.0764 0.4912 -0.1264 0.074 Uiso 1 1 calc R A .
C43 C 0.11496(13) 0.4475(3) -0.0748(4) 0.0435(14) Uani 1 1 d . . .
C44 C 0.13808(14) 0.4606(4) -0.0132(4) 0.0485(15) Uani 1 1 d . . .
H44A H 0.1544 0.4298 -0.0050 0.058 Uiso 1 1 calc R A .
C45 C 0.13706(14) 0.5177(4) 0.0352(4) 0.0505(16) Uani 1 1 d . A .
H45A H 0.1528 0.5259 0.0770 0.061 Uiso 1 1 calc R . .
N50 N 0.18705(12) 0.6977(3) 0.0405(4) 0.0555(15) Uani 1 1 d . . .
C51 C 0.18683(17) 0.7240(7) -0.0267(5) 0.090(3) Uani 1 1 d . A .
H51A H 0.1694 0.7282 -0.0639 0.109 Uiso 1 1 calc R . .
C52 C 0.21090(16) 0.7449(6) -0.0428(4) 0.089(3) Uani 1 1 d . . .
H52A H 0.2099 0.7634 -0.0911 0.107 Uiso 1 1 calc R A .
C53 C 0.23684(13) 0.7400(4) 0.0094(4) 0.0480(15) Uani 1 1 d . . .
C54 C 0.23642(14) 0.7154(5) 0.0787(4) 0.064(2) Uani 1 1 d . . .
H54A H 0.2535 0.7129 0.1174 0.076 Uiso 1 1 calc R A .
C55 C 0.21145(16) 0.6943(5) 0.0928(5) 0.066(2) Uani 1 1 d . A .
H55A H 0.2117 0.6770 0.1410 0.079 Uiso 1 1 calc R . .
N60 N 0.11658(13) 0.7244(3) 0.2689(4) 0.0580(15) Uani 1 1 d . . .
C61 C 0.10012(17) 0.6643(6) 0.2500(5) 0.077(2) Uani 1 1 d . A .
H61A H 0.0886 0.6601 0.2004 0.092 Uiso 1 1 calc R . .
C62 C 0.09917(18) 0.6076(5) 0.3001(5) 0.079(3) Uani 1 1 d . . .
H62A H 0.0874 0.5648 0.2845 0.095 Uiso 1 1 calc R A .
C63 C 0.11536(13) 0.6137(4) 0.3727(4) 0.0471(15) Uani 1 1 d . . .
C64 C 0.13127(16) 0.6774(4) 0.3911(4) 0.0575(18) Uani 1 1 d . . .
H64A H 0.1432 0.6819 0.4403 0.069 Uiso 1 1 calc R A .
C65 C 0.13097(16) 0.7331(4) 0.3439(5) 0.066(2) Uani 1 1 d . A .
H65A H 0.1405 0.7791 0.3610 0.080 Uiso 1 1 calc R . .
B1 B 0.18462(15) 0.7024(4) 0.6958(5) 0.0479(18) Uani 1 1 d . . .
C111 C 0.20098(14) 0.7803(4) 0.7289(4) 0.0518(16) Uani 1 1 d . . .
C112 C 0.22445(18) 0.8094(5) 0.7131(5) 0.075(2) Uani 1 1 d . . .
H11A H 0.2330 0.7816 0.6816 0.090 Uiso 1 1 calc R . .
C113 C 0.2364(2) 0.8799(6) 0.7422(7) 0.103(3) Uani 1 1 d . . .
H11B H 0.2527 0.8978 0.7295 0.123 Uiso 1 1 calc R . .
C114 C 0.2255(3) 0.9215(6) 0.7868(7) 0.105(4) Uani 1 1 d . . .
H11C H 0.2339 0.9678 0.8070 0.126 Uiso 1 1 calc R . .
C115 C 0.2024(3) 0.8961(7) 0.8021(6) 0.115(5) Uani 1 1 d . . .
H11D H 0.1935 0.9260 0.8313 0.138 Uiso 1 1 calc R . .
C116 C 0.19090(17) 0.8260(5) 0.7760(4) 0.073(2) Uani 1 1 d . . .
H11E H 0.1752 0.8086 0.7914 0.087 Uiso 1 1 calc R . .
C121 C 0.15238(13) 0.7215(4) 0.6470(3) 0.0451(14) Uani 1 1 d . . .
C122 C 0.14246(14) 0.7931(4) 0.6254(4) 0.0540(17) Uani 1 1 d . . .
H12C H 0.1545 0.8354 0.6412 0.065 Uiso 1 1 calc R . .
C123 C 0.11468(17) 0.8045(4) 0.5802(4) 0.069(2) Uani 1 1 d . . .
H12D H 0.1082 0.8546 0.5673 0.083 Uiso 1 1 calc R . .
C124 C 0.09713(15) 0.7466(4) 0.5549(4) 0.0595(18) Uani 1 1 d . . .
H12E H 0.0786 0.7554 0.5240 0.071 Uiso 1 1 calc R . .
C125 C 0.10641(14) 0.6743(4) 0.5744(4) 0.0520(16) Uani 1 1 d . . .
H12F H 0.0943 0.6326 0.5572 0.062 Uiso 1 1 calc R . .
C126 C 0.13339(13) 0.6627(4) 0.6188(4) 0.0524(17) Uani 1 1 d . . .
H12G H 0.1395 0.6122 0.6311 0.063 Uiso 1 1 calc R . .
C131 C 0.18499(14) 0.6496(4) 0.7676(4) 0.0559(18) Uani 1 1 d . . .
C132 C 0.16106(16) 0.6315(4) 0.7906(4) 0.063(2) Uani 1 1 d . . .
H13B H 0.1435 0.6528 0.7637 0.076 Uiso 1 1 calc R . .
C133 C 0.1613(2) 0.5849(6) 0.8494(6) 0.091(3) Uani 1 1 d . . .
H13C H 0.1443 0.5732 0.8618 0.109 Uiso 1 1 calc R . .
C134 C 0.1866(2) 0.5558(7) 0.8898(7) 0.131(5) Uani 1 1 d . . .
H13D H 0.1871 0.5223 0.9298 0.157 Uiso 1 1 calc R . .
C135 C 0.2113(2) 0.5744(7) 0.8736(6) 0.117(4) Uani 1 1 d . . .
H13E H 0.2289 0.5573 0.9046 0.141 Uiso 1 1 calc R . .
C136 C 0.21035(19) 0.6186(6) 0.8112(5) 0.091(3) Uani 1 1 d . . .
H13F H 0.2273 0.6279 0.7979 0.109 Uiso 1 1 calc R . .
C141 C 0.19870(13) 0.6594(4) 0.6368(4) 0.0549(18) Uani 1 1 d . . .
C142 C 0.20687(15) 0.5849(5) 0.6391(6) 0.077(3) Uani 1 1 d . . .
H14C H 0.2056 0.5541 0.6796 0.093 Uiso 1 1 calc R . .
C143 C 0.21742(16) 0.5525(5) 0.5810(7) 0.085(3) Uani 1 1 d . . .
H14D H 0.2233 0.5012 0.5836 0.102 Uiso 1 1 calc R . .
C144 C 0.21879(18) 0.5970(6) 0.5219(7) 0.089(3) Uani 1 1 d . . .
H14E H 0.2257 0.5758 0.4836 0.107 Uiso 1 1 calc R . .
C145 C 0.21050(19) 0.6709(6) 0.5168(6) 0.087(3) Uani 1 1 d . . .
H14F H 0.2117 0.7013 0.4760 0.104 Uiso 1 1 calc R . .
C146 C 0.20035(17) 0.6998(5) 0.5725(5) 0.068(2) Uani 1 1 d . . .
H14G H 0.1940 0.7507 0.5677 0.082 Uiso 1 1 calc R . .
B2 B 0.0000 0.5028(6) 0.7500 0.048(2) Uani 1 2 d S . .
C211 C 0.02718(13) 0.5528(4) 0.7421(4) 0.0516(16) Uani 1 1 d . . .
C212 C 0.04510(14) 0.5286(4) 0.7015(4) 0.0591(18) Uani 1 1 d . . .
H21B H 0.0414 0.4817 0.6761 0.071 Uiso 1 1 calc R . .
C213 C 0.06851(15) 0.5707(5) 0.6964(4) 0.066(2) Uani 1 1 d . . .
H21C H 0.0802 0.5525 0.6674 0.079 Uiso 1 1 calc R . .
C214 C 0.07458(17) 0.6376(5) 0.7328(5) 0.072(2) Uani 1 1 d . . .
H21D H 0.0904 0.6665 0.7292 0.086 Uiso 1 1 calc R . .
C215 C 0.05742(16) 0.6635(5) 0.7753(5) 0.072(2) Uani 1 1 d . . .
H21E H 0.0617 0.7098 0.8017 0.087 Uiso 1 1 calc R . .
C216 C 0.03425(15) 0.6220(5) 0.7792(4) 0.063(2) Uani 1 1 d . . .
H21F H 0.0226 0.6409 0.8080 0.075 Uiso 1 1 calc R . .
C221 C 0.01311(13) 0.4536(4) 0.8267(4) 0.0551(17) Uani 1 1 d . . .
C222 C 0.02562(15) 0.3839(4) 0.8293(4) 0.0621(19) Uani 1 1 d . . .
H22B H 0.0261 0.3603 0.7841 0.075 Uiso 1 1 calc R . .
C223 C 0.03763(18) 0.3470(5) 0.8961(5) 0.076(2) Uani 1 1 d . . .
H22C H 0.0460 0.2987 0.8958 0.091 Uiso 1 1 calc R . .
C224 C 0.03742(16) 0.3805(5) 0.9635(5) 0.070(2) Uani 1 1 d . . .
H22D H 0.0448 0.3544 1.0091 0.084 Uiso 1 1 calc R . .
C225 C 0.02652(15) 0.4511(5) 0.9626(4) 0.064(2) Uani 1 1 d . . .
H22E H 0.0270 0.4760 1.0078 0.076 Uiso 1 1 calc R . .
C226 C 0.01483(14) 0.4861(4) 0.8960(4) 0.0578(18) Uani 1 1 d . . .
H22F H 0.0074 0.5355 0.8969 0.069 Uiso 1 1 calc R . .
B3 B 0.0000 0.0161(7) 0.7500 0.052(3) Uani 1 2 d S . .
C311 C 0.02575(14) 0.0694(4) 0.8000(4) 0.0522(17) Uani 1 1 d . . .
C312 C 0.03363(18) 0.1371(5) 0.7712(4) 0.067(2) Uani 1 1 d . . .
H31B H 0.0227 0.1547 0.7241 0.080 Uiso 1 1 calc R . .
C313 C 0.05711(19) 0.1791(5) 0.8104(5) 0.073(2) Uani 1 1 d . . .
H31C H 0.0621 0.2239 0.7891 0.087 Uiso 1 1 calc R . .
C314 C 0.07280(17) 0.1567(5) 0.8782(5) 0.073(2) Uani 1 1 d . . .
H31D H 0.0887 0.1856 0.9045 0.088 Uiso 1 1 calc R . .
C315 C 0.06566(15) 0.0924(5) 0.9085(4) 0.063(2) Uani 1 1 d . . .
H31E H 0.0764 0.0771 0.9566 0.075 Uiso 1 1 calc R . .
C316 C 0.04277(15) 0.0484(4) 0.8701(4) 0.0564(18) Uani 1 1 d . . .
H31F H 0.0386 0.0030 0.8921 0.068 Uiso 1 1 calc R . .
C321 C -0.01462(13) -0.0329(4) 0.8030(4) 0.0515(16) Uani 1 1 d . . .
C322 C -0.01750(15) -0.0051(5) 0.8708(4) 0.0573(18) Uani 1 1 d . . .
H32B H -0.0093 0.0425 0.8878 0.069 Uiso 1 1 calc R . .
C323 C -0.03156(16) -0.0428(5) 0.9140(4) 0.069(2) Uani 1 1 d . . .
H32C H -0.0328 -0.0213 0.9595 0.083 Uiso 1 1 calc R . .
C324 C -0.04375(17) -0.1116(5) 0.8915(5) 0.072(2) Uani 1 1 d . . .
H32D H -0.0532 -0.1382 0.9216 0.087 Uiso 1 1 calc R . .
C325 C -0.04213(15) -0.1420(5) 0.8248(5) 0.070(2) Uani 1 1 d . . .
H32E H -0.0505 -0.1896 0.8085 0.084 Uiso 1 1 calc R . .
C326 C -0.02794(14) -0.1015(5) 0.7811(4) 0.0619(19) Uani 1 1 d . . .
H32F H -0.0275 -0.1221 0.7346 0.074 Uiso 1 1 calc R . .
O3 O 0.03153(12) 0.8254(4) 0.0688(4) 0.0899(19) Uani 1 1 d . . .
C3 C 0.0036(2) 0.7954(7) 0.0675(7) 0.105(4) Uani 1 1 d . . .
O4 O 0.02706(14) 0.8541(4) 0.9249(4) 0.100(2) Uani 1 1 d . . .
C4 C 0.0255(3) 0.7776(6) 0.8934(7) 0.105(3) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O40 La O20 79.70(16) . . yes
O20 La O30 82.80(15) . . yes
O40 La O30 138.13(17) . . ?
O50 La O30 144.05(17) . . ?
O20 La O50 82.33(19) . . yes
O40 La O50 70.07(15) . . yes
O20 La O60 141.79(19) . . ?
O30 La O60 69.44(15) . . yes
O40 La O60 103.58(16) . . ?
O50 La O60 135.11(19) . . ?
O20 La O11 70.88(16) . . yes
O30 La O11 72.74(17) . . yes
O40 La O11 133.93(16) . . ?
O50 La O11 71.49(17) . . yes
O60 La O11 121.55(17) . . ?
O12 La O11 51.20(17) . . yes
O20 La O12 122.06(17) . . ?
O30 La O12 79.73(18) . . yes
O40 La O12 141.17(17) . . ?
O50 La O12 80.85(18) . . yes
O60 La O12 79.18(19) . . yes
O20 La O1 147.6(2) . . ?
O30 La O1 129.6(2) . . ?
O40 La O1 75.6(3) . . yes
O50 La O1 69.8(2) . . yes
O60 La O1 65.71(19) . . yes
O11 La O1 113.2(3) . . ?
O12 La O1 70.5(3) . . yes
O20 La O2 75.28(17) . . yes
O30 La O2 72.31(17) . . yes
O40 La O2 66.56(16) . . yes
O50 La O2 133.84(16) . . ?
O60 La O2 71.64(18) . . yes
O11 La O2 133.57(16) . . ?
O12 La O2 145.00(17) . . ?
O1 La O2 112.5(3) . . ?
O20 La O1' 138.1(6) . . ?
O30 La O1' 135.4(6) . . ?
O40 La O1' 60.5(7) . . ?
O50 La O1' 72.9(6) . . ?
O60 La O1' 66.3(5) . . ?
O11 La O1' 128.3(7) . . ?
O12 La O1' 87.1(8) . . ?
O1 La O1' 16.7(6) . . ?
O2 La O1' 98.1(7) . . ?
C1 O1 La 139.0(8) . . ?
C1' O1' La 136(2) . . ?
C2 O2 La 138.4(5) . . ?
N20 O20 La 128.4(4) . . ?
N30 O30 La 130.7(4) . . ?
N40 O40 La 135.5(3) . . ?
N50 O50 La 131.5(4) . . ?
N60 O60 La 123.7(4) . . ?
C11 O11 La 93.2(4) . . ?
C11 O12 La 94.2(4) . . ?
O11 C11 O12 121.4(7) . . ?
O11 C11 C12 121.6(8) . . ?
O12 C11 C12 116.9(7) . . ?
C11 C12 C13 111.7(7) . . ?
C17 C13 C14 104.3(9) . . ?
C17 C13 C12 109.0(9) . . ?
C14 C13 C12 108.5(11) . . ?
C15 C14 C13 102.4(11) . . ?
C14 C15 C16 102.0(12) . . ?
C14 C15 C19 109.3(17) . . ?
C16 C15 C19 101.3(14) . . ?
C15 C16 C17 94.6(11) . . ?
C13 C17 C16 103.5(9) . . ?
C13 C17 C18 104.1(11) . . ?
C16 C17 C18 98.1(11) . . ?
C19 C18 C17 105.7(12) . . ?
C18 C19 C15 102.7(13) . . ?
C17' C13' C14' 102.7(17) . . ?
C15' C14' C13' 106(2) . . ?
C14' C15' C16' 96(2) . . ?
C14' C15' C19' 108(3) . . ?
C16' C15' C19' 101(2) . . ?
C17' C16' C15' 97(2) . . ?
C13' C17' C16' 102.1(19) . . ?
C13' C17' C18' 99(2) . . ?
C16' C17' C18' 103(2) . . ?
C19' C18' C17' 102(2) . . ?
C18' C19' C15' 107(2) . . ?
O20 N20 C25 120.5(5) . . ?
O20 N20 C21 119.7(6) . . ?
C25 N20 C21 119.8(6) . . ?
N20 C21 C22 119.8(7) . . ?
C21 C22 C23 122.2(6) . . ?
C24 C23 C22 115.8(6) . . ?
C24 C23 C33 123.6(6) . 6_575 ?
C22 C23 C33 120.6(6) . 6_575 ?
C25 C24 C23 120.6(6) . . ?
N20 C25 C24 121.8(6) . . ?
C35 N30 C31 120.2(6) . . ?
C35 N30 O30 120.7(6) . . ?
C31 N30 O30 119.1(6) . . ?
N30 C31 C32 122.2(7) . . ?
C33 C32 C31 119.2(7) . . ?
C32 C33 C34 116.6(6) . . ?
C32 C33 C23 123.2(6) . 6_576 ?
C34 C33 C23 120.2(6) . 6_576 ?
C35 C34 C33 121.3(6) . . ?
N30 C35 C34 120.5(7) . . ?
O40 N40 C45 120.5(6) . . ?
O40 N40 C41 119.5(5) . . ?
C45 N40 C41 119.9(6) . . ?
N40 C41 C42 120.4(6) . . ?
C41 C42 C43 121.5(7) . . ?
C42 C43 C44 116.4(6) . . ?
C42 C43 C63 122.4(6) . 6_565 ?
C44 C43 C63 121.1(6) . 6_565 ?
C45 C44 C43 119.9(6) . . ?
N40 C45 C44 121.7(7) . . ?
O50 N50 C55 120.6(6) . . ?
O50 N50 C51 120.6(6) . . ?
C55 N50 C51 118.7(6) . . ?
N50 C51 C52 121.6(8) . . ?
C51 C52 C53 121.5(8) . . ?
C54 C53 C52 115.9(6) . . ?
C54 C53 C53 122.8(7) . 7_565 ?
C52 C53 C53 121.3(8) . 7_565 ?
C53 C54 C55 120.8(7) . . ?
N50 C55 C54 121.5(7) . . ?
O60 N60 C61 120.3(7) . . ?
O60 N60 C65 122.0(6) . . ?
C61 N60 C65 117.5(6) . . ?
N60 C61 C62 122.3(8) . . ?
C63 C62 C61 119.6(8) . . ?
C64 C63 C62 116.7(7) . . ?
C64 C63 C43 123.7(6) . 6_566 ?
C62 C63 C43 119.5(6) . 6_566 ?
C65 C64 C63 123.3(7) . . ?
C64 C65 N60 119.9(7) . . ?
C111 B1 C131 106.2(6) . . ?
C111 B1 C121 109.8(5) . . ?
C131 B1 C121 111.6(5) . . ?
C111 B1 C141 113.0(5) . . ?
C131 B1 C141 112.2(6) . . ?
C121 B1 C141 104.2(5) . . ?
C112 C111 C116 112.9(8) . . ?
C112 C111 B1 126.4(7) . . ?
C116 C111 B1 120.6(7) . . ?
C111 C112 C113 122.1(9) . . ?
C114 C113 C112 121.9(11) . . ?
C115 C114 C113 117.8(10) . . ?
C114 C115 C116 121.0(10) . . ?
C111 C116 C115 124.1(10) . . ?
C122 C121 C126 115.3(6) . . ?
C122 C121 B1 124.5(6) . . ?
C126 C121 B1 120.1(6) . . ?
C121 C122 C123 120.9(7) . . ?
C124 C123 C122 121.9(7) . . ?
C123 C124 C125 118.9(7) . . ?
C124 C125 C126 119.7(7) . . ?
C125 C126 C121 123.3(6) . . ?
C132 C131 C136 115.0(7) . . ?
C132 C131 B1 124.4(6) . . ?
C136 C131 B1 120.6(7) . . ?
C133 C132 C131 124.3(7) . . ?
C134 C133 C132 118.2(9) . . ?
C133 C134 C135 121.1(9) . . ?
C134 C135 C136 119.5(9) . . ?
C135 C136 C131 121.7(8) . . ?
C142 C141 C146 115.1(8) . . ?
C142 C141 B1 126.6(8) . . ?
C146 C141 B1 118.0(6) . . ?
C141 C142 C143 121.2(10) . . ?
C144 C143 C142 119.0(8) . . ?
C145 C144 C143 121.7(10) . . ?
C144 C145 C146 118.0(10) . . ?
C145 C146 C141 124.9(8) . . ?
C211 B2 C211 115.0(8) 2_556 . ?
C211 B2 C221 103.2(3) 2_556 2_556 ?
C211 B2 C221 109.8(3) . 2_556 ?
C211 B2 C221 109.8(3) 2_556 . ?
C211 B2 C221 103.2(3) . . ?
C221 B2 C221 116.3(9) 2_556 . ?
C212 C211 C216 115.6(6) . . ?
C212 C211 B2 122.8(6) . . ?
C216 C211 B2 121.5(6) . . ?
C211 C212 C213 122.4(7) . . ?
C214 C213 C212 120.2(7) . . ?
C213 C214 C215 119.3(8) . . ?
C216 C215 C214 119.9(8) . . ?
C215 C216 C211 122.5(7) . . ?
C222 C221 C226 115.1(7) . . ?
C222 C221 B2 124.7(7) . . ?
C226 C221 B2 119.9(6) . . ?
C221 C222 C223 122.0(8) . . ?
C222 C223 C224 120.3(7) . . ?
C225 C224 C223 118.7(8) . . ?
C224 C225 C226 119.6(8) . . ?
C225 C226 C221 124.1(7) . . ?
C321 B3 C321 115.6(9) 2_556 . ?
C321 B3 C311 104.5(3) 2_556 . ?
C321 B3 C311 111.1(3) . . ?
C321 B3 C311 111.1(3) 2_556 2_556 ?
C321 B3 C311 104.5(3) . 2_556 ?
C311 B3 C311 110.3(9) . 2_556 ?
C316 C311 C312 115.2(7) . . ?
C316 C311 B3 123.3(7) . . ?
C312 C311 B3 121.2(6) . . ?
C313 C312 C311 121.6(8) . . ?
C314 C313 C312 120.9(8) . . ?
C313 C314 C315 119.3(8) . . ?
C314 C315 C316 121.1(8) . . ?
C315 C316 C311 121.7(7) . . ?
C326 C321 C322 114.6(7) . . ?
C326 C321 B3 122.7(7) . . ?
C322 C321 B3 122.4(7) . . ?
C323 C322 C321 123.6(7) . . ?
C324 C323 C322 120.0(8) . . ?
C323 C324 C325 119.6(8) . . ?
C324 C325 C326 119.1(8) . . ?
C321 C326 C325 123.0(8) . . ?
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
La O11 2.580(5) . yes
La O12 2.558(5) . yes
La O20 2.495(5) . yes
La O30 2.498(4) . yes
La O40 2.420(4) . yes
La O50 2.498(4) . yes
La O60 2.540(5) . yes
La O1 2.684(7) . yes
La O2 2.724(5) . yes
La O1' 2.73(3) . ?
O1 C1 1.402(13) . ?
O5 C5 1.38(2) . ?
O1' C1' 1.43(4) . ?
O5' C5' 1.43(3) . ?
O2 C2 1.494(10) . ?
O20 N20 1.316(7) . yes
O30 N30 1.343(7) . yes
O40 N40 1.319(6) . yes
O50 N50 1.318(7) . yes
O60 N60 1.310(7) . yes
O11 C11 1.272(9) . ?
O12 C11 1.273(9) . ?
C11 C12 1.506(10) . ?
C12 C13 1.597(15) . ?
C13 C17 1.512(14) . ?
C13 C14 1.564(14) . ?
C14 C15 1.53(2) . ?
C15 C16 1.54(3) . ?
C15 C19 1.55(2) . ?
C16 C17 1.546(16) . ?
C17 C18 1.596(16) . ?
C18 C19 1.495(17) . ?
C13' C17' 1.53(2) . ?
C13' C14' 1.57(2) . ?
C14' C15' 1.55(3) . ?
C15' C16' 1.57(4) . ?
C15' C19' 1.57(3) . ?
C16' C17' 1.55(3) . ?
C17' C18' 1.63(3) . ?
C18' C19' 1.52(3) . ?
N20 C25 1.327(8) . ?
N20 C21 1.347(8) . ?
C21 C22 1.364(9) . ?
C22 C23 1.387(9) . ?
C23 C24 1.382(9) . ?
C23 C33 1.480(9) 6_575 ?
C24 C25 1.369(9) . ?
N30 C35 1.318(9) . ?
N30 C31 1.322(10) . ?
C31 C32 1.394(11) . ?
C32 C33 1.367(9) . ?
C33 C34 1.402(9) . ?
C33 C23 1.480(9) 6_576 ?
C34 C35 1.366(9) . ?
N40 C45 1.334(8) . ?
N40 C41 1.348(9) . ?
C41 C42 1.359(10) . ?
C42 C43 1.390(9) . ?
C43 C44 1.399(9) . ?
C43 C63 1.466(9) 6_565 ?
C44 C45 1.369(9) . ?
N50 C55 1.326(9) . ?
N50 C51 1.338(10) . ?
C51 C52 1.353(11) . ?
C52 C53 1.382(10) . ?
C53 C54 1.375(9) . ?
C53 C53 1.477(12) 7_565 ?
C54 C55 1.378(10) . ?
N60 C61 1.325(10) . ?
N60 C65 1.396(10) . ?
C61 C62 1.382(11) . ?
C62 C63 1.379(10) . ?
C63 C64 1.362(9) . ?
C63 C43 1.466(9) 6_566 ?
C64 C65 1.321(10) . ?
B1 C111 1.632(11) . ?
B1 C131 1.632(10) . ?
B1 C121 1.636(9) . ?
B1 C141 1.643(10) . ?
C111 C112 1.370(11) . ?
C111 C116 1.385(10) . ?
C112 C113 1.423(12) . ?
C113 C114 1.334(15) . ?
C114 C115 1.326(16) . ?
C115 C116 1.394(13) . ?
C121 C122 1.378(9) . ?
C121 C126 1.402(9) . ?
C122 C123 1.412(10) . ?
C123 C124 1.340(10) . ?
C124 C125 1.373(10) . ?
C125 C126 1.377(9) . ?
C131 C132 1.399(10) . ?
C131 C136 1.403(10) . ?
C132 C133 1.374(11) . ?
C133 C134 1.370(13) . ?
C134 C135 1.371(14) . ?
C135 C136 1.396(13) . ?
C141 C142 1.376(10) . ?
C141 C146 1.421(11) . ?
C142 C143 1.447(13) . ?
C143 C144 1.374(14) . ?
C144 C145 1.366(13) . ?
C145 C146 1.373(11) . ?
B2 C211 1.645(9) 2_556 ?
B2 C211 1.645(9) . ?
B2 C221 1.651(9) 2_556 ?
B2 C221 1.651(9) . ?
C211 C212 1.382(9) . ?
C211 C216 1.403(10) . ?
C212 C213 1.398(10) . ?
C213 C214 1.357(11) . ?
C214 C215 1.388(11) . ?
C215 C216 1.376(10) . ?
C221 C222 1.373(10) . ?
C221 C226 1.401(10) . ?
C222 C223 1.391(11) . ?
C223 C224 1.397(12) . ?
C224 C225 1.359(11) . ?
C225 C226 1.369(10) . ?
B3 C321 1.627(9) 2_556 ?
B3 C321 1.627(10) . ?
B3 C311 1.649(10) . ?
B3 C311 1.649(10) 2_556 ?
C311 C316 1.400(10) . ?
C311 C312 1.412(10) . ?
C312 C313 1.401(11) . ?
C313 C314 1.352(12) . ?
C314 C315 1.360(12) . ?
C315 C316 1.396(10) . ?
C321 C326 1.388(10) . ?
C321 C322 1.405(10) . ?
C322 C323 1.374(10) . ?
C323 C324 1.372(12) . ?
C324 C325 1.382(12) . ?
C325 C326 1.408(11) . ?
O3 C3 1.467(11) . ?
O4 C4 1.470(12) . ?
