#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/54/4115470.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_4115470
loop_
_publ_author_name
'De-Liang Long'
'Alexander J. Blake'
'Neil R. Champness'
'Claire Wilson'
'Martin Schröder'
_publ_section_title
;
 Lanthanum Coordination Networks Based on Unusual Five-Connected
 Topologies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3401
_journal_page_last               3402
_journal_paper_doi               10.1021/ja0030461
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety
'C40 H40 B La N5 O8 2+, 2(C24 H20 B -), 4.5(C H4 O)'
_chemical_formula_sum            'C92.5 H98 B3 La N5 O12.5'
_chemical_formula_weight         1651.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   48.422(7)
_cell_length_b                   21.958(3)
_cell_length_c                   15.814(2)
_cell_measurement_reflns_used    5572
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.56
_cell_measurement_theta_min      2.30
_cell_volume                     16814(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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.128
_diffrn_reflns_av_sigmaI/netI    0.073
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            66979
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999b)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             6880
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.09
_refine_diff_density_min         -2.09
_refine_diff_density_rms         0.10
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    'refined in riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1032
_refine_ls_number_reflns         10883
_refine_ls_number_restraints     1231
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.134
_refine_ls_R_factor_gt           0.081
_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)+(0.0567P)²+135.15P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.164
_refine_ls_wR_factor_ref         0.192
_reflns_number_gt                6816
_reflns_number_total             12688
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja0030461_2.cif
_cod_data_source_block           LAPYBP
_cod_depositor_comments
;
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        16814(7)
_cod_database_code               4115470
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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
La La 0.134189(9) 0.24945(2) -0.11064(3) 0.01980(16) Uani 1 1 d .
O1 O 0.09306(11) 0.2388(2) -0.0174(4) 0.0287(15) Uani 1 1 d .
C1 C 0.07137(19) 0.2745(4) 0.0153(7) 0.037(3) Uani 1 1 d .
H1A H 0.0540 0.2570 -0.0008 0.055 Uiso 1 1 calc R
H1B H 0.0727 0.3151 -0.0070 0.055 Uiso 1 1 calc R
H1C H 0.0727 0.2758 0.0758 0.055 Uiso 1 1 calc R
O2 O 0.12237(13) 0.1577(3) -0.0298(4) 0.0387(18) Uani 1 1 d .
C2 C 0.1311(2) 0.0953(4) -0.0273(7) 0.050(3) Uani 1 1 d .
H2A H 0.1300 0.0805 0.0297 0.075 Uiso 1 1 calc R
H2B H 0.1498 0.0924 -0.0470 0.075 Uiso 1 1 calc R
H2C H 0.1193 0.0714 -0.0631 0.075 Uiso 1 1 calc R
O3 O 0.14511(12) 0.1633(3) -0.2185(4) 0.0342(17) Uani 1 1 d .
H3A H 0.1318 0.1528 -0.2470 0.051 Uiso 1 1 calc R
C3 C 0.1658(2) 0.1157(5) -0.2200(8) 0.060(3) Uani 1 1 d .
H3B H 0.1735 0.1125 -0.2759 0.089 Uiso 1 1 calc R
H3C H 0.1575 0.0776 -0.2045 0.089 Uiso 1 1 calc R
H3D H 0.1803 0.1254 -0.1806 0.089 Uiso 1 1 calc R
B B 0.0986(2) 0.1759(5) 0.0259(8) 0.038(3) Uani 1 1 d .
B1 B 0.0566(2) 0.3186(5) 0.4622(8) 0.031(3) Uani 1 1 d .
B2 B 0.2611(2) 0.4464(5) 1.1068(8) 0.037(3) Uani 1 1 d .
O10 O 0.09960(11) 0.2401(2) -0.2263(4) 0.0270(15) Uani 1 1 d .
O20 O 0.11196(11) 0.3541(2) -0.1204(4) 0.0271(15) Uani 1 1 d .
O30 O 0.17951(13) 0.2048(3) -0.0766(5) 0.0408(19) Uani 1 1 d .
O40 O 0.15100(13) 0.3073(3) 0.0096(4) 0.0378(18) Uani 1 1 d .
O50 O 0.16523(12) 0.3113(3) -0.1985(5) 0.0399(18) Uani 1 1 d .
N10 N 0.07210(12) 0.2423(3) -0.2333(4) 0.0223(17) Uani 1 1 d D
C11 C 0.05947(14) 0.1999(3) -0.2804(4) 0.035(3) Uani 1 1 d D
H11A H 0.0698 0.1702 -0.3080 0.042 Uiso 1 1 calc R
C12 C 0.03123(14) 0.2006(3) -0.2877(5) 0.040(3) Uani 1 1 d D
H12A H 0.0226 0.1712 -0.3207 0.048 Uiso 1 1 calc R
C13 C 0.01526(13) 0.2440(3) -0.2471(4) 0.024(2) Uani 1 1 d D
C14 C 0.02928(14) 0.2871(3) -0.1995(5) 0.032(3) Uani 1 1 d D
H14A H 0.0194 0.3174 -0.1715 0.039 Uiso 1 1 calc R
C15 C 0.05759(14) 0.2855(3) -0.1933(5) 0.034(3) Uani 1 1 d D
H15A H 0.0667 0.3147 -0.1611 0.041 Uiso 1 1 calc R
N20 N 0.11491(14) 0.3998(3) -0.1754(4) 0.0268(19) Uani 1 1 d D
C21 C 0.11407(18) 0.4573(3) -0.1466(5) 0.031(2) Uani 1 1 d D
H21A H 0.1110 0.4647 -0.0895 0.037 Uiso 1 1 calc R
C22 C 0.11769(18) 0.5050(3) -0.2015(5) 0.032(2) Uani 1 1 d D
H22A H 0.1171 0.5447 -0.1807 0.038 Uiso 1 1 calc R
C23 C 0.12220(18) 0.4957(3) -0.2869(5) 0.027(2) Uani 1 1 d D
C24 C 0.12195(18) 0.4356(3) -0.3145(5) 0.032(2) Uani 1 1 d D
H24A H 0.1244 0.4271 -0.3716 0.038 Uiso 1 1 calc R
C25 C 0.11818(17) 0.3885(3) -0.2582(5) 0.026(2) Uani 1 1 d D
H25A H 0.1179 0.3485 -0.2777 0.031 Uiso 1 1 calc R
N30 N 0.19838(15) 0.2043(3) -0.0148(6) 0.038(2) Uani 1 1 d .
C31 C 0.15180(18) 0.4105(3) 0.0352(5) 0.032(2) Uani 1 1 d D
H31A H 0.1629 0.4159 -0.0122 0.038 Uiso 1 1 calc R
C32 C 0.14493(17) 0.4594(3) 0.0851(5) 0.029(2) Uani 1 1 d D
H32A H 0.1515 0.4979 0.0714 0.034 Uiso 1 1 calc R
C33 C 0.12824(16) 0.4521(3) 0.1558(5) 0.029(2) Uani 1 1 d D
C34 C 0.11812(18) 0.3938(3) 0.1716(6) 0.032(2) Uani 1 1 d D
H34A H 0.1062 0.3874 0.2168 0.039 Uiso 1 1 calc R
C35 C 0.12566(17) 0.3459(3) 0.1210(6) 0.029(2) Uani 1 1 d D
H35A H 0.1191 0.3070 0.1327 0.035 Uiso 1 1 calc R
N40 N 0.14238(15) 0.3547(3) 0.0554(5) 0.030(2) Uani 1 1 d .
C41 C 0.2049(3) 0.1511(4) 0.0229(9) 0.090(6) Uani 1 1 d D
H41A H 0.1957 0.1156 0.0076 0.108 Uiso 1 1 calc R
C42 C 0.2251(2) 0.1491(4) 0.0838(8) 0.071(4) Uani 1 1 d D
H42A H 0.2288 0.1126 0.1113 0.085 Uiso 1 1 calc R
C43 C 0.23994(18) 0.2009(3) 0.1047(7) 0.042(3) Uani 1 1 d D
C44 C 0.23074(16) 0.2550(3) 0.0693(6) 0.034(2) Uani 1 1 d D
H44A H 0.2389 0.2915 0.0856 0.041 Uiso 1 1 calc R
C45 C 0.20985(17) 0.2557(4) 0.0106(6) 0.037(2) Uani 1 1 d D
H45A H 0.2037 0.2926 -0.0114 0.045 Uiso 1 1 calc R
N50 N 0.18869(14) 0.3065(3) -0.2420(5) 0.034(2) Uani 1 1 d D
C51 C 0.19131(15) 0.2631(3) -0.3012(5) 0.031(3) Uani 1 1 d D
H51A H 0.1773 0.2346 -0.3088 0.038 Uiso 1 1 calc R
C52 C 0.21461(15) 0.2607(3) -0.3503(5) 0.028(2) Uani 1 1 d D
H52A H 0.2160 0.2312 -0.3923 0.033 Uiso 1 1 calc R
C53 C 0.23608(15) 0.3015(3) -0.3382(6) 0.037(3) Uani 1 1 d D
C54 C 0.23297(17) 0.3438(4) -0.2735(6) 0.045(3) Uani 1 1 d D
H54A H 0.2472 0.3709 -0.2619 0.054 Uiso 1 1 calc R
C55 C 0.20912(16) 0.3461(4) -0.2266(6) 0.040(3) Uani 1 1 d D
H55A H 0.2072 0.3751 -0.1842 0.048 Uiso 1 1 calc R
C61 C 0.10822(17) 0.1848(3) 0.1211(5) 0.037(3) Uani 1 1 d D
C62 C 0.09014(18) 0.1969(3) 0.1880(6) 0.060(4) Uani 1 1 d D
H62A H 0.0712 0.1947 0.1784 0.073 Uiso 1 1 calc R
C63 C 0.0995(2) 0.2119(4) 0.2682(6) 0.075(4) Uani 1 1 d D
H63A H 0.0867 0.2196 0.3108 0.090 Uiso 1 1 calc R
C64 C 0.1273(2) 0.2156(4) 0.2861(6) 0.074(5) Uani 1 1 d D
H64A H 0.1335 0.2256 0.3400 0.089 Uiso 1 1 calc R
C65 C 0.14584(19) 0.2040(4) 0.2212(6) 0.055(3) Uani 1 1 d D
H65A H 0.1647 0.2064 0.2312 0.066 Uiso 1 1 calc R
C66 C 0.13615(17) 0.1890(3) 0.1413(5) 0.042(3) Uani 1 1 d D
H66A H 0.1490 0.1812 0.0990 0.051 Uiso 1 1 calc R
C71 C 0.0733(2) 0.1296(4) 0.0089(6) 0.044(3) Uani 1 1 d D
C72 C 0.0647(2) 0.0832(4) 0.0637(7) 0.079(4) Uani 1 1 d D
H72A H 0.0712 0.0837 0.1190 0.095 Uiso 1 1 calc R
C73 C 0.0470(3) 0.0364(5) 0.0395(9) 0.088(5) Uani 1 1 d D
H73A H 0.0417 0.0067 0.0782 0.106 Uiso 1 1 calc R
C74 C 0.0374(3) 0.0345(5) -0.0429(9) 0.088(5) Uani 1 1 d D
H74A H 0.0253 0.0039 -0.0599 0.105 Uiso 1 1 calc R
C75 C 0.0458(3) 0.0786(5) -0.0999(7) 0.083(5) Uani 1 1 d D
H75A H 0.0397 0.0774 -0.1557 0.100 Uiso 1 1 calc R
C76 C 0.0635(2) 0.1246(4) -0.0735(6) 0.062(4) Uani 1 1 d D
H76A H 0.0690 0.1536 -0.1129 0.074 Uiso 1 1 calc R
C111 C 0.04990(19) 0.3411(4) 0.3654(5) 0.037(3) Uani 1 1 d D
C112 C 0.0537(2) 0.4015(4) 0.3406(6) 0.049(3) Uani 1 1 d D
H11B H 0.0605 0.4289 0.3803 0.058 Uiso 1 1 calc R
C113 C 0.0480(2) 0.4228(4) 0.2600(6) 0.057(3) Uani 1 1 d D
H11C H 0.0505 0.4639 0.2476 0.068 Uiso 1 1 calc R
C114 C 0.0387(2) 0.3836(5) 0.1983(6) 0.062(4) Uani 1 1 d D
H11D H 0.0352 0.3973 0.1437 0.074 Uiso 1 1 calc R
C115 C 0.0348(2) 0.3232(5) 0.2196(6) 0.061(4) Uani 1 1 d D
H11E H 0.0284 0.2958 0.1792 0.073 Uiso 1 1 calc R
C116 C 0.0405(2) 0.3030(4) 0.3009(6) 0.045(3) Uani 1 1 d D
H11F H 0.0379 0.2620 0.3130 0.054 Uiso 1 1 calc R
C121 C 0.04333(14) 0.2490(3) 0.4767(6) 0.034(2) Uani 1 1 d D
C122 C 0.05898(16) 0.1958(3) 0.4727(7) 0.042(3) Uani 1 1 d D
H12B H 0.0778 0.1991 0.4618 0.051 Uiso 1 1 calc R
C123 C 0.04788(18) 0.1381(3) 0.4843(9) 0.061(4) Uani 1 1 d D
H12C H 0.0593 0.1041 0.4842 0.073 Uiso 1 1 calc R
C124 C 0.01972(17) 0.1312(4) 0.4960(9) 0.062(4) Uani 1 1 d D
H12D H 0.0120 0.0927 0.5024 0.075 Uiso 1 1 calc R
C125 C 0.00343(17) 0.1826(3) 0.4980(9) 0.067(4) Uani 1 1 d D
H12E H -0.0155 0.1789 0.5060 0.081 Uiso 1 1 calc R
C126 C 0.01512(15) 0.2398(3) 0.4884(8) 0.056(3) Uani 1 1 d D
H12F H 0.0036 0.2737 0.4897 0.067 Uiso 1 1 calc R
C131 C 0.04032(16) 0.3647(4) 0.5285(5) 0.036(3) Uani 1 1 d D
C132 C 0.04845(17) 0.3756(4) 0.6115(5) 0.037(3) Uani 1 1 d D
H13B H 0.0644 0.3568 0.6311 0.045 Uiso 1 1 calc R
C133 C 0.0339(2) 0.4129(4) 0.6665(6) 0.052(3) Uani 1 1 d D
H13C H 0.0404 0.4188 0.7213 0.062 Uiso 1 1 calc R
C134 C 0.00999(19) 0.4414(4) 0.6401(6) 0.055(3) Uani 1 1 d D
H13D H 0.0003 0.4670 0.6762 0.066 Uiso 1 1 calc R
C135 C 0.00082(19) 0.4307(5) 0.5590(7) 0.057(3) Uani 1 1 d D
H13E H -0.0154 0.4489 0.5401 0.068 Uiso 1 1 calc R
C136 C 0.01564(17) 0.3930(4) 0.5052(6) 0.046(3) Uani 1 1 d D
H13F H 0.0088 0.3863 0.4511 0.055 Uiso 1 1 calc R
C141 C 0.08962(14) 0.3166(4) 0.4809(5) 0.028(2) Uani 1 1 d D
C142 C 0.10065(14) 0.2892(4) 0.5533(5) 0.033(2) Uani 1 1 d D
H14B H 0.0885 0.2724 0.5923 0.039 Uiso 1 1 calc R
C143 C 0.12854(14) 0.2858(4) 0.5699(6) 0.035(3) Uani 1 1 d D
H14C H 0.1347 0.2650 0.6176 0.042 Uiso 1 1 calc R
C144 C 0.14748(16) 0.3130(4) 0.5163(6) 0.044(3) Uani 1 1 d D
H14D H 0.1663 0.3131 0.5287 0.053 Uiso 1 1 calc R
C145 C 0.13751(16) 0.3400(4) 0.4438(6) 0.048(3) Uani 1 1 d D
H14E H 0.1498 0.3571 0.4052 0.057 Uiso 1 1 calc R
C146 C 0.10940(15) 0.3420(4) 0.4276(5) 0.034(3) Uani 1 1 d D
H14F H 0.1034 0.3614 0.3786 0.041 Uiso 1 1 calc R
C211 C 0.2428(2) 0.4980(4) 1.0574(6) 0.048(3) Uani 1 1 d D
C212 C 0.2509(2) 0.5203(5) 0.9790(6) 0.073(4) Uani 1 1 d D
H21B H 0.2656 0.5016 0.9512 0.088 Uiso 1 1 calc R
C213 C 0.2380(2) 0.5696(5) 0.9408(7) 0.077(4) Uani 1 1 d D
H21C H 0.2443 0.5839 0.8889 0.092 Uiso 1 1 calc R
C214 C 0.2158(2) 0.5976(5) 0.9799(7) 0.076(4) Uani 1 1 d D
H21D H 0.2071 0.6306 0.9546 0.091 Uiso 1 1 calc R
C215 C 0.2068(2) 0.5757(5) 1.0571(6) 0.059(4) Uani 1 1 d D
H21E H 0.1912 0.5924 1.0827 0.071 Uiso 1 1 calc R
C216 C 0.22108(19) 0.5288(4) 1.0962(6) 0.043(3) Uani 1 1 d D
H21F H 0.2159 0.5174 1.1506 0.051 Uiso 1 1 calc R
C221 C 0.28299(17) 0.4873(3) 1.1646(5) 0.035(3) Uani 1 1 d D
C222 C 0.30680(19) 0.5138(4) 1.1309(6) 0.053(3) Uani 1 1 d D
H22B H 0.3109 0.5067 1.0743 0.064 Uiso 1 1 calc R
C223 C 0.3246(2) 0.5502(5) 1.1774(6) 0.070(4) Uani 1 1 d D
H22C H 0.3406 0.5654 1.1524 0.084 Uiso 1 1 calc R
C224 C 0.3188(2) 0.5639(5) 1.2607(6) 0.061(4) Uani 1 1 d D
H22D H 0.3306 0.5882 1.2925 0.073 Uiso 1 1 calc R
C225 C 0.29491(19) 0.5403(4) 1.2953(6) 0.053(3) Uani 1 1 d D
H22E H 0.2903 0.5498 1.3509 0.063 Uiso 1 1 calc R
C226 C 0.27777(18) 0.5028(4) 1.2486(5) 0.045(3) Uani 1 1 d D
H22F H 0.2620 0.4871 1.2744 0.054 Uiso 1 1 calc R
C231 C 0.27756(16) 0.4007(3) 1.0411(5) 0.033(3) Uani 1 1 d D
C232 C 0.30512(16) 0.3834(4) 1.0483(6) 0.040(3) Uani 1 1 d D
H23B H 0.3157 0.4012 1.0908 0.048 Uiso 1 1 calc R
C233 C 0.31770(17) 0.3414(4) 0.9958(6) 0.045(3) Uani 1 1 d D
H23C H 0.3363 0.3321 1.0029 0.055 Uiso 1 1 calc R
C234 C 0.30261(18) 0.3134(4) 0.9329(6) 0.049(3) Uani 1 1 d D
H23D H 0.3109 0.2852 0.8970 0.059 Uiso 1 1 calc R
C235 C 0.27508(19) 0.3279(4) 0.9243(6) 0.049(3) Uani 1 1 d D
H23E H 0.2645 0.3088 0.8831 0.059 Uiso 1 1 calc R
C236 C 0.26312(16) 0.3710(4) 0.9769(6) 0.043(3) Uani 1 1 d D
H23F H 0.2446 0.3805 0.9690 0.051 Uiso 1 1 calc R
C241 C 0.24237(15) 0.4016(4) 1.1667(6) 0.033(3) Uani 1 1 d D
C242 C 0.25474(16) 0.3654(4) 1.2289(6) 0.040(3) Uani 1 1 d D
H24B H 0.2737 0.3689 1.2373 0.048 Uiso 1 1 calc R
C243 C 0.24015(17) 0.3245(4) 1.2785(6) 0.040(3) Uani 1 1 d D
H24C H 0.2493 0.3017 1.3194 0.048 Uiso 1 1 calc R
C244 C 0.21207(17) 0.3177(4) 1.2673(6) 0.050(3) Uani 1 1 d D
H24D H 0.2021 0.2903 1.3002 0.060 Uiso 1 1 calc R
C245 C 0.19908(16) 0.3522(4) 1.2064(7) 0.051(3) Uani 1 1 d D
H24E H 0.1801 0.3485 1.1984 0.062 Uiso 1 1 calc R
C246 C 0.21404(15) 0.3923(4) 1.1570(6) 0.040(3) Uani 1 1 d D
H24F H 0.2048 0.4141 1.1153 0.048 Uiso 1 1 calc R
O4 O 0.10730(17) 0.0980(4) -0.3110(6) 0.069(3) Uani 1 1 d .
H4A H 0.1017 0.0681 -0.2852 0.104 Uiso 1 1 calc R
C4 C 0.1153(3) 0.0805(7) -0.3942(10) 0.095(5) Uani 1 1 d .
H4B H 0.1196 0.1162 -0.4266 0.142 Uiso 1 1 calc R
H4C H 0.1003 0.0590 -0.4207 0.142 Uiso 1 1 calc R
H4D H 0.1312 0.0546 -0.3913 0.142 Uiso 1 1 calc R
O5 O 0.1967(2) 0.4587(4) 0.8984(6) 0.085(3) Uani 1 1 d .
H5A H 0.2083 0.4757 0.9280 0.127 Uiso 1 1 calc R
C5 C 0.1890(3) 0.4982(7) 0.8301(10) 0.098(5) Uani 1 1 d .
H5B H 0.1786 0.4756 0.7890 0.147 Uiso 1 1 calc R
H5C H 0.2053 0.5144 0.8040 0.147 Uiso 1 1 calc R
H5D H 0.1779 0.5310 0.8515 0.147 Uiso 1 1 calc R
O6 O 0.09227(15) 0.4744(3) 0.5127(6) 0.055(2) Uani 1 1 d .
H6A H 0.0868 0.4393 0.5184 0.082 Uiso 1 1 calc R
C6 C 0.0708(2) 0.5151(5) 0.5324(9) 0.069(4) Uani 1 1 d .
H6B H 0.0698 0.5462 0.4898 0.104 Uiso 1 1 calc R
H6C H 0.0743 0.5336 0.5864 0.104 Uiso 1 1 calc R
H6D H 0.0536 0.4934 0.5345 0.104 Uiso 1 1 calc R
O7 O 0.0885(3) -0.0010(8) 0.7726(11) 0.135(6) Uiso 0.75 1 d P
C7 C 0.1018(4) -0.0440(9) 0.8148(14) 0.089(6) Uiso 0.75 1 d P
O8 O 0.0162(8) 0.1347(17) 0.290(2) 0.149(14) Uiso 0.38 1 d P
C8 C 0.0000 0.1545(18) 0.2500 0.119(12) Uiso 0.75 2 d SP
O9 O 0.0318(6) -0.0212(12) 0.7550(18) 0.101(9) Uiso 0.38 1 d P
C9 C 0.0081(10) 0.008(2) 0.728(3) 0.114(16) Uiso 0.38 1 d P
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_3
_geom_angle_publ_flag
O10 La O20 75.25(19) . yes
O10 La O1 83.6(2) . yes
O10 La O3 66.08(18) . yes
O20 La O3 134.7(2) . yes
O30 La O10 136.7(2) . yes
O30 La O20 138.58(19) . yes
O30 La O1 123.1(2) . yes
O30 La O3 70.9(2) . yes
O40 La O10 147.65(19) . yes
O40 La O20 73.5(2) . yes
O40 La O30 74.8(2) . yes
O40 La O2 95.7(2) . yes
O40 La O50 87.1(2) . yes
O40 La O1 81.6(2) . yes
O40 La O3 145.70(19) . yes
O50 La O10 92.4(2) . yes
O50 La O20 74.04(19) . yes
O50 La O30 78.4(2) . yes
O50 La O1 151.26(19) . yes
O50 La O3 84.6(2) . yes
O1 La O20 77.43(18) . yes
O1 La O3 118.85(19) . yes
O2 La O10 99.1(2) . yes
O2 La O20 132.44(19) . yes
O2 La O30 76.5(2) . yes
O2 La O50 153.1(2) . yes
O2 La O1 55.05(19) . yes
O2 La O3 78.0(2) . yes
C1 O1 B 117.3(7) . yes
C1 O1 La 139.5(5) . yes
B O1 La 101.9(5) . yes
C2 O2 B 117.6(7) . ?
C2 O2 La 136.9(6) . yes
B O2 La 105.4(5) . yes
O2 B O1 96.2(7) . yes
O2 B C61 111.3(9) . ?
O1 B C61 111.0(8) . ?
O2 B C71 108.4(8) . ?
O1 B C71 110.6(8) . ?
C61 B C71 117.2(8) . ?
C141 B1 C111 111.8(8) . ?
C141 B1 C131 111.6(8) . ?
C111 B1 C131 108.2(7) . ?
C141 B1 C121 109.1(7) . ?
C111 B1 C121 109.1(8) . ?
C131 B1 C121 106.9(8) . ?
C211 B2 C241 113.2(8) . ?
C211 B2 C231 112.4(9) . ?
C241 B2 C231 105.5(8) . ?
C211 B2 C221 103.5(8) . ?
C241 B2 C221 111.1(9) . ?
C231 B2 C221 111.4(8) . ?
N10 O10 La 136.8(5) . yes
N20 O20 La 132.3(4) . yes
N30 O30 La 140.6(5) . yes
N40 O40 La 136.7(5) . yes
N50 O50 La 140.4(5) . yes
O10 N10 C11 118.4(6) . ?
O10 N10 C15 120.6(6) . ?
C11 N10 C15 121.0(6) . ?
N10 C11 C12 119.6(6) . ?
C11 C12 C13 121.6(6) . ?
C12 C13 C14 116.6(6) . ?
C12 C13 C13 121.9(5) 3_554 ?
C14 C13 C13 121.4(5) 3_554 ?
C15 C14 C13 120.6(6) . ?
N10 C15 C14 120.5(6) . ?
O20 N20 C25 120.6(6) . ?
O20 N20 C21 118.8(6) . ?
C25 N20 C21 120.6(6) . ?
N20 C21 C22 120.0(7) . ?
C21 C22 C23 121.6(6) . ?
C22 C23 C24 116.5(6) . ?
C22 C23 C33 120.7(6) 7_565 ?
C24 C23 C33 122.7(7) 7_565 ?
C25 C24 C23 120.7(7) . ?
N20 C25 C24 120.5(6) . ?
C45 N30 O30 120.0(7) . ?
C45 N30 C41 120.5(8) . ?
O30 N30 C41 119.4(7) . ?
N40 C31 C32 119.6(7) . ?
C31 C32 C33 120.8(7) . ?
C32 C33 C34 117.1(7) . ?
C32 C33 C23 121.0(6) 7_566 ?
C34 C33 C23 121.9(6) 7_566 ?
C35 C34 C33 120.5(7) . ?
N40 C35 C34 120.3(7) . ?
C35 N40 O40 120.0(7) . ?
C35 N40 C31 121.5(7) . ?
O40 N40 C31 118.4(8) . ?
N30 C41 C42 120.3(8) . ?
C41 C42 C43 120.7(8) . ?
C44 C43 C42 116.1(7) . ?
C44 C43 C53 122.1(6) 2 ?
C42 C43 C53 121.7(7) 2 ?
C45 C44 C43 121.3(7) . ?
N30 C45 C44 120.3(7) . ?
O50 N50 C55 119.0(7) . ?
O50 N50 C51 119.8(6) . ?
C55 N50 C51 121.2(7) . ?
N50 C51 C52 120.0(6) . ?
C51 C52 C53 121.0(6) . ?
C52 C53 C54 116.8(7) . ?
C52 C53 C43 119.0(7) 2_554 ?
C54 C53 C43 124.1(6) 2_554 ?
C55 C54 C53 120.9(7) . ?
N50 C55 C54 120.0(7) . ?
C66 C61 C62 114.9(7) . ?
C66 C61 B 120.8(8) . ?
C62 C61 B 123.9(8) . ?
C63 C62 C61 122.3(7) . ?
C64 C63 C62 121.3(8) . ?
C63 C64 C65 118.0(8) . ?
C64 C65 C66 119.9(7) . ?
C65 C66 C61 123.6(7) . ?
C76 C71 C72 114.9(7) . ?
C76 C71 B 117.7(8) . ?
C72 C71 B 125.4(8) . ?
C73 C72 C71 123.4(8) . ?
C74 C73 C72 119.1(8) . ?
C75 C74 C73 119.5(8) . ?
C74 C75 C76 119.7(8) . ?
C75 C76 C71 123.4(7) . ?
C112 C111 C116 114.0(7) . ?
C112 C111 B1 121.5(7) . ?
C116 C111 B1 124.5(7) . ?
C113 C112 C111 123.6(7) . ?
C114 C113 C112 120.4(7) . ?
C113 C114 C115 118.2(7) . ?
C114 C115 C116 120.3(7) . ?
C115 C116 C111 123.5(7) . ?
C126 C121 C122 114.7(7) . ?
C126 C121 B1 121.7(7) . ?
C122 C121 B1 123.5(6) . ?
C123 C122 C121 123.3(7) . ?
C124 C123 C122 120.0(7) . ?
C125 C124 C123 118.5(7) . ?
C124 C125 C126 120.4(7) . ?
C125 C126 C121 123.1(7) . ?
C132 C131 C136 114.5(7) . ?
C132 C131 B1 124.5(7) . ?
C136 C131 B1 120.8(7) . ?
C133 C132 C131 123.3(7) . ?
C134 C133 C132 120.2(7) . ?
C135 C134 C133 118.4(7) . ?
C134 C135 C136 120.3(7) . ?
C135 C136 C131 123.2(7) . ?
C146 C141 C142 113.9(6) . ?
C146 C141 B1 123.7(7) . ?
C142 C141 B1 122.4(7) . ?
C143 C142 C141 123.7(7) . ?
C142 C143 C144 120.6(7) . ?
C145 C144 C143 117.6(7) . ?
C144 C145 C146 120.7(7) . ?
C145 C146 C141 123.5(7) . ?
C212 C211 C216 115.8(7) . ?
C212 C211 B2 121.2(7) . ?
C216 C211 B2 122.3(7) . ?
C213 C212 C211 122.4(7) . ?
C214 C213 C212 120.1(7) . ?
C215 C214 C213 119.0(7) . ?
C214 C215 C216 119.7(7) . ?
C215 C216 C211 122.7(7) . ?
C226 C221 C222 114.3(7) . ?
C226 C221 B2 122.6(7) . ?
C222 C221 B2 122.8(7) . ?
C223 C222 C221 123.4(7) . ?
C224 C223 C222 120.3(7) . ?
C223 C224 C225 117.9(7) . ?
C224 C225 C226 120.9(7) . ?
C225 C226 C221 123.1(7) . ?
C232 C231 C236 114.4(6) . ?
C232 C231 B2 125.3(7) . ?
C236 C231 B2 120.0(7) . ?
C233 C232 C231 123.7(7) . ?
C234 C233 C232 119.8(7) . ?
C235 C234 C233 118.7(7) . ?
C234 C235 C236 120.2(7) . ?
C235 C236 C231 123.1(7) . ?
C246 C241 C242 114.5(6) . ?
C246 C241 B2 124.6(7) . ?
C242 C241 B2 120.7(7) . ?
C243 C242 C241 123.2(7) . ?
C244 C243 C242 120.0(7) . ?
C245 C244 C243 118.7(7) . ?
C244 C245 C246 120.4(7) . ?
C245 C246 C241 123.2(7) . ?
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 O10 2.488(6) . yes
La O20 2.543(5) . yes
La O30 2.463(6) . yes
La O40 2.427(6) . yes
La O50 2.456(6) . yes
La O1 2.489(6) . yes
La O2 2.453(6) . yes
La O3 2.601(6) . yes
O1 B 1.563(12) . yes
O1 C1 1.410(10) . ?
O2 B 1.504(13) . yes
O2 C2 1.434(10) . ?
O3 C3 1.450(11) . ?
B C61 1.587(15) . ?
B C71 1.616(14) . ?
B1 C111 1.641(14) . ?
B1 C121 1.672(13) . ?
B1 C131 1.657(14) . ?
B1 C141 1.628(13) . ?
B2 C211 1.635(13) . ?
B2 C221 1.664(14) . ?
B2 C231 1.651(14) . ?
B2 C241 1.638(14) . ?
O10 N10 1.337(8) . yes
O20 N20 1.335(8) . yes
O30 N30 1.338(9) . yes
O40 N40 1.335(9) . yes
O50 N50 1.332(9) . yes
N10 C11 1.340(6) . ?
N10 C15 1.340(6) . ?
C11 C12 1.372(7) . ?
C12 C13 1.386(7) . ?
C13 C14 1.387(6) . ?
C13 C13 1.481(13) 3_554 ?
C14 C15 1.375(7) . ?
N20 C25 1.342(7) . ?
N20 C21 1.342(6) . ?
C21 C22 1.372(7) . ?
C22 C23 1.383(7) . ?
C23 C24 1.389(7) . ?
C23 C33 1.491(11) 7_565 ?
C24 C25 1.377(7) . ?
N30 C45 1.321(11) . ?
N30 C41 1.347(12) . ?
C31 N40 1.347(10) . ?
C31 C32 1.373(7) . ?
C32 C33 1.389(7) . ?
C33 C34 1.393(7) . ?
C33 C23 1.491(11) 7_566 ?
C34 C35 1.372(7) . ?
C35 N40 1.331(11) . ?
C41 C42 1.374(7) . ?
C42 C43 1.386(7) . ?
C43 C44 1.385(7) . ?
C43 C53 1.472(11) 2 ?
C44 C45 1.373(7) . ?
N50 C55 1.339(7) . ?
N50 C51 1.342(7) . ?
C51 C52 1.370(7) . ?
C52 C53 1.386(6) . ?
C53 C54 1.390(7) . ?
C53 C43 1.472(11) 2_554 ?
C54 C55 1.374(7) . ?
C61 C66 1.393(6) . ?
C61 C62 1.399(7) . ?
C62 C63 1.386(7) . ?
C63 C64 1.381(7) . ?
C64 C65 1.386(7) . ?
C65 C66 1.387(7) . ?
C71 C76 1.392(7) . ?
C71 C72 1.400(7) . ?
C72 C73 1.394(7) . ?
C73 C74 1.385(7) . ?
C74 C75 1.385(7) . ?
C75 C76 1.387(7) . ?
C111 C112 1.396(6) . ?
C111 C116 1.396(6) . ?
C112 C113 1.385(7) . ?
C113 C114 1.379(7) . ?
C114 C115 1.381(7) . ?
C115 C116 1.387(7) . ?
C121 C126 1.393(6) . ?
C121 C122 1.395(6) . ?
C122 C123 1.388(7) . ?
C123 C124 1.384(7) . ?
C124 C125 1.378(7) . ?
C125 C126 1.386(7) . ?
C131 C132 1.390(6) . ?
C131 C136 1.396(6) . ?
C132 C133 1.387(7) . ?
C133 C134 1.382(7) . ?
C134 C135 1.378(7) . ?
C135 C136 1.386(7) . ?
C141 C146 1.393(6) . ?
C141 C142 1.398(6) . ?
C142 C143 1.378(6) . ?
C143 C144 1.385(7) . ?
C144 C145 1.378(7) . ?
C145 C146 1.386(7) . ?
C211 C212 1.390(7) . ?
C211 C216 1.394(6) . ?
C212 C213 1.390(7) . ?
C213 C214 1.383(7) . ?
C214 C215 1.382(7) . ?
C215 C216 1.388(7) . ?
C221 C226 1.394(6) . ?
C221 C222 1.398(6) . ?
C222 C223 1.387(7) . ?
C223 C224 1.380(7) . ?
C224 C225 1.381(7) . ?
C225 C226 1.384(7) . ?
C231 C232 1.392(6) . ?
C231 C236 1.394(6) . ?
C232 C233 1.382(7) . ?
C233 C234 1.379(7) . ?
C234 C235 1.377(7) . ?
C235 C236 1.386(7) . ?
C241 C246 1.396(6) . ?
C241 C242 1.399(6) . ?
C242 C243 1.386(7) . ?
C243 C244 1.379(6) . ?
C244 C245 1.378(7) . ?
C245 C246 1.381(7) . ?
O4 C4 1.424(15) . ?
O5 C5 1.436(16) . ?
O6 C6 1.407(12) . ?
O7 C7 1.32(2) . ?
O8 C8 1.10(4) . ?
O9 C9 1.39(5) . ?
