#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:37:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179799 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/95/7009517.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_7009517
loop_
_publ_author_name
'Rheingold, Arnold L.'
'Incarvito, Christopher D.'
'Trofimenko, Swiatoslaw'
_publ_section_title
;
 Hydrotris[3-(carboxypyrrolidido)pyrazol-1-yl]borate, the first proven
 N3O3-hexadentate homoscorpionate ligand
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1233
_journal_paper_doi               10.1039/b001651i
_journal_year                    2000
_chemical_formula_sum            'C54 H68 B2 F6 La N18 O10 P'
_chemical_formula_weight         1434.76
_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   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1056(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.7439(3)
_cell_length_b                   19.9574(2)
_cell_length_c                   25.7150(3)
_cell_measurement_temperature    173(2)
_cell_volume                     12964.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23373
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.8019
_exptl_absorpt_correction_T_min  0.6552
_exptl_absorpt_correction_type   'Empirical from SADABS'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5872
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.416
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.205
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         10194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.205
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.338
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2581
_refine_ls_wR_factor_ref         0.2616
_reflns_number_gt                9581
_reflns_number_total             10194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001651i.txt
_cod_data_source_block           trof86
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7009517
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
La1 La 0.670513(12) 1.137653(17) -0.863598(11) 0.0279(2) Uani 1 1 d . . .
O1 O 0.62572(19) 1.1494(3) -0.78255(17) 0.0445(12) Uani 1 1 d . . .
O2 O 0.68049(19) 1.0393(3) -0.93149(17) 0.0442(12) Uani 1 1 d . . .
O3 O 0.68206(19) 1.2106(3) -0.94419(18) 0.0491(12) Uani 1 1 d . . .
O4 O 0.66151(18) 1.0221(2) -0.82122(18) 0.0443(12) Uani 1 1 d . . .
O5 O 0.67202(18) 1.2624(2) -0.83315(19) 0.0448(11) Uani 1 1 d . . .
O6 O 0.5481(5) 1.1716(10) -1.1774(4) 0.189(7) Uani 1 1 d . . .
N1 N 0.7304(2) 1.1472(3) -0.7680(2) 0.0447(15) Uani 1 1 d . . .
N2 N 0.7844(2) 1.1447(3) -0.7494(2) 0.0368(13) Uani 1 1 d . . .
N3 N 0.6254(3) 1.2021(4) -0.7032(3) 0.068(2) Uani 1 1 d . . .
N4 N 0.7606(2) 1.0611(3) -0.8526(2) 0.0403(13) Uani 1 1 d . . .
N5 N 0.8101(2) 1.0701(3) -0.8217(2) 0.0453(15) Uani 1 1 d . . .
N6 N 0.7037(3) 0.9313(4) -0.9450(3) 0.0620(19) Uani 1 1 d . . .
N7 N 0.7640(2) 1.1974(3) -0.8649(2) 0.0414(13) Uani 1 1 d . . .
N8 N 0.8115(2) 1.1936(4) -0.8317(3) 0.0520(16) Uani 1 1 d . . .
N9 N 0.7058(3) 1.3140(4) -0.9676(3) 0.0573(18) Uani 1 1 d . . .
N10 N 0.57740(18) 1.0679(3) -0.89213(18) 0.0286(11) Uani 1 1 d . . .
N11 N 0.5284(2) 1.0827(3) -0.9204(3) 0.0432(15) Uani 1 1 d . . .
N12 N 0.6299(3) 0.9162(3) -0.8221(3) 0.0559(18) Uani 1 1 d . . .
N13 N 0.58308(18) 1.2194(3) -0.89554(18) 0.0304(11) Uani 1 1 d . . .
N14 N 0.5333(2) 1.2100(3) -0.9257(2) 0.0426(14) Uani 1 1 d . . .
N15 N 0.6495(2) 1.3708(3) -0.8380(3) 0.0421(14) Uani 1 1 d . . .
N16 N 0.5372(2) 1.1438(4) -1.0058(2) 0.0514(19) Uani 1 1 d . . .
N17 N 0.5186(3) 1.1848(5) -1.0449(3) 0.092(3) Uani 1 1 d . . .
H17A H 0.4929 1.2141 -1.0460 0.110 Uiso 1 1 calc R . .
N18 N 0.5193(5) 1.2579(7) -1.1459(8) 0.131(6) Uani 1 1 d . . .
B1 B 0.8222(3) 1.1355(4) -0.7898(4) 0.044(2) Uani 1 1 d . . .
H20A H 0.8600 1.1363 -0.7709 0.053 Uiso 1 1 calc R . .
B2 B 0.5134(3) 1.1457(4) -0.9547(3) 0.0355(18) Uani 1 1 d . . .
H30C H 0.4740 1.1480 -0.9651 0.043 Uiso 1 1 calc R . .
C1 C 0.7106(3) 1.1593(4) -0.7249(3) 0.0473(17) Uani 1 1 d . . .
C2 C 0.7486(3) 1.1610(5) -0.6780(3) 0.065(2) Uani 1 1 d . . .
H2A H 0.7438 1.1679 -0.6427 0.078 Uiso 1 1 calc R . .
C3 C 0.7950(3) 1.1501(4) -0.6963(3) 0.0473(18) Uani 1 1 d . . .
H3A H 0.8292 1.1470 -0.6746 0.057 Uiso 1 1 calc R . .
C4 C 0.6516(3) 1.1684(6) -0.7373(3) 0.063(2) Uani 1 1 d . . .
C5 C 0.5674(3) 1.2116(6) -0.7178(4) 0.076(3) Uani 1 1 d . . .
H5A H 0.5493 1.1693 -0.7305 0.091 Uiso 1 1 calc R . .
H5B H 0.5582 1.2465 -0.7454 0.091 Uiso 1 1 calc R . .
C6 C 0.5533(5) 1.2338(10) -0.6660(5) 0.135(6) Uani 1 1 d . . .
H6A H 0.5221 1.2638 -0.6719 0.162 Uiso 1 1 calc R . .
H6B H 0.5463 1.1949 -0.6443 0.162 Uiso 1 1 calc R . .
C7 C 0.6025(6) 1.2703(11) -0.6406(6) 0.166(9) Uani 1 1 d . . .
H7A H 0.6016 1.3166 -0.6546 0.199 Uiso 1 1 calc R . .
H7B H 0.6045 1.2728 -0.6018 0.199 Uiso 1 1 calc R . .
C8 C 0.6477(4) 1.2363(8) -0.6515(4) 0.102(4) Uani 1 1 d . . .
H8A H 0.6615 1.2034 -0.6234 0.122 Uiso 1 1 calc R . .
H8B H 0.6762 1.2681 -0.6554 0.122 Uiso 1 1 calc R . .
C9 C 0.7628(3) 1.0049(4) -0.8811(2) 0.0392(15) Uani 1 1 d . . .
C10 C 0.8147(3) 0.9760(5) -0.8669(3) 0.061(2) Uani 1 1 d . . .
H10A H 0.8270 0.9357 -0.8799 0.074 Uiso 1 1 calc R . .
C11 C 0.8426(3) 1.0195(4) -0.8301(3) 0.053(2) Uani 1 1 d . . .
H11A H 0.8787 1.0148 -0.8134 0.063 Uiso 1 1 calc R . .
C12 C 0.7136(3) 0.9920(4) -0.9197(3) 0.0446(16) Uani 1 1 d . . .
C13 C 0.7363(5) 0.8716(5) -0.9332(6) 0.097(4) Uani 1 1 d . . .
H13A H 0.7460 0.8641 -0.8945 0.116 Uiso 1 1 calc R . .
H13B H 0.7690 0.8754 -0.9479 0.116 Uiso 1 1 calc R . .
C14 C 0.7024(7) 0.8168(10) -0.9592(12) 0.217(15) Uani 1 1 d . . .
H14A H 0.7238 0.7833 -0.9742 0.261 Uiso 1 1 calc R . .
H14B H 0.6841 0.7942 -0.9335 0.261 Uiso 1 1 calc R . .
C15 C 0.6640(7) 0.8489(7) -1.0014(8) 0.156(9) Uani 1 1 d . . .
H15A H 0.6298 0.8249 -1.0065 0.187 Uiso 1 1 calc R . .
H15B H 0.6771 0.8476 -1.0351 0.187 Uiso 1 1 calc R . .
C16 C 0.6566(4) 0.9212(5) -0.9855(4) 0.078(3) Uani 1 1 d . . .
H16A H 0.6558 0.9522 -1.0158 0.094 Uiso 1 1 calc R . .
H16B H 0.6239 0.9268 -0.9711 0.094 Uiso 1 1 calc R . .
C17 C 0.7658(3) 1.2487(4) -0.8976(3) 0.0482(18) Uani 1 1 d . . .
C18 C 0.8171(3) 1.2768(5) -0.8883(3) 0.069(3) Uani 1 1 d . . .
H18A H 0.8301 1.3119 -0.9072 0.083 Uiso 1 1 calc R . .
C19 C 0.8438(3) 1.2415(5) -0.8452(4) 0.072(3) Uani 1 1 d . . .
H19A H 0.8793 1.2495 -0.8278 0.087 Uiso 1 1 calc R . .
C20 C 0.7157(3) 1.2590(5) -0.9384(3) 0.055(2) Uani 1 1 d . . .
C21 C 0.7403(4) 1.3774(5) -0.9648(4) 0.072(3) Uani 1 1 d . . .
H21A H 0.7537 1.3915 -0.9278 0.086 Uiso 1 1 calc R . .
H21B H 0.7704 1.3711 -0.9832 0.086 Uiso 1 1 calc R . .
C22 C 0.7000(6) 1.4268(6) -0.9941(6) 0.111(5) Uani 1 1 d . . .
H22A H 0.6808 1.4492 -0.9691 0.133 Uiso 1 1 calc R . .
H22B H 0.7177 1.4614 -1.0120 0.133 Uiso 1 1 calc R . .
C23 C 0.6640(5) 1.3883(7) -1.0323(5) 0.093(3) Uani 1 1 d . . .
H23A H 0.6792 1.3804 -1.0643 0.112 Uiso 1 1 calc R . .
H23B H 0.6300 1.4123 -1.0428 0.112 Uiso 1 1 calc R . .
C24 C 0.6556(4) 1.3225(6) -1.0060(3) 0.081(3) Uani 1 1 d . . .
H24A H 0.6251 1.3250 -0.9878 0.097 Uiso 1 1 calc R . .
H24B H 0.6499 1.2854 -1.0320 0.097 Uiso 1 1 calc R . .
C25 C 0.5749(3) 1.0067(4) -0.8700(3) 0.054(2) Uani 1 1 d . . .
C26 C 0.5220(4) 0.9844(6) -0.8802(7) 0.154(9) Uani 1 1 d . . .
H26A H 0.5086 0.9439 -0.8685 0.185 Uiso 1 1 calc R . .
C27 C 0.4927(4) 1.0359(6) -0.9122(6) 0.110(5) Uani 1 1 d . . .
H27A H 0.4555 1.0369 -0.9251 0.132 Uiso 1 1 calc R . .
C28 C 0.6239(3) 0.9809(3) -0.8374(3) 0.0408(16) Uani 1 1 d . . .
C29 C 0.5908(4) 0.8604(5) -0.8379(6) 0.088(4) Uani 1 1 d . . .
H29A H 0.5814 0.8560 -0.8769 0.106 Uiso 1 1 calc R . .
H29B H 0.5582 0.8679 -0.8237 0.106 Uiso 1 1 calc R . .
C30 C 0.6204(4) 0.7992(5) -0.8131(6) 0.100(4) Uani 1 1 d . . .
H30A H 0.6003 0.7781 -0.7882 0.120 Uiso 1 1 calc R . .
H30B H 0.6232 0.7661 -0.8411 0.120 Uiso 1 1 calc R . .
C31 C 0.6740(6) 0.8169(7) -0.7843(10) 0.224(15) Uani 1 1 d . . .
H31A H 0.7011 0.7938 -0.8004 0.269 Uiso 1 1 calc R . .
H31B H 0.6786 0.8030 -0.7468 0.269 Uiso 1 1 calc R . .
C32 C 0.6803(3) 0.8931(4) -0.7881(4) 0.058(2) Uani 1 1 d . . .
H32A H 0.6852 0.9140 -0.7525 0.070 Uiso 1 1 calc R . .
H32B H 0.7110 0.9045 -0.8044 0.070 Uiso 1 1 calc R . .
C33 C 0.5871(3) 1.2866(3) -0.8829(3) 0.0382(15) Uani 1 1 d . . .
C34 C 0.5413(3) 1.3221(5) -0.9095(4) 0.065(2) Uani 1 1 d . . .
H34A H 0.5351 1.3690 -0.9095 0.078 Uiso 1 1 calc R . .
C35 C 0.5079(3) 1.2730(5) -0.9349(4) 0.060(2) Uani 1 1 d . . .
H35A H 0.4735 1.2804 -0.9554 0.072 Uiso 1 1 calc R . .
C36 C 0.6389(2) 1.3069(4) -0.8498(3) 0.0398(17) Uani 1 1 d . . .
C37 C 0.7020(3) 1.3919(4) -0.8054(3) 0.055(2) Uani 1 1 d . . .
H37A H 0.7065 1.3738 -0.7690 0.066 Uiso 1 1 calc R . .
H37B H 0.7316 1.3756 -0.8216 0.066 Uiso 1 1 calc R . .
C38 C 0.7005(5) 1.4661(5) -0.8049(6) 0.114(5) Uani 1 1 d . . .
H38A H 0.7137 1.4828 -0.7685 0.137 Uiso 1 1 calc R . .
H38B H 0.7236 1.4842 -0.8283 0.137 Uiso 1 1 calc R . .
C39 C 0.6469(4) 1.4883(6) -0.8232(6) 0.097(4) Uani 1 1 d . . .
H39A H 0.6463 1.5267 -0.8477 0.116 Uiso 1 1 calc R . .
H39B H 0.6312 1.5027 -0.7928 0.116 Uiso 1 1 calc R . .
C40 C 0.6156(4) 1.4299(5) -0.8518(4) 0.072(3) Uani 1 1 d . . .
H40A H 0.5816 1.4242 -0.8397 0.087 Uiso 1 1 calc R . .
H40B H 0.6082 1.4373 -0.8906 0.087 Uiso 1 1 calc R . .
C41 C 0.5471(4) 1.1727(8) -1.0837(3) 0.099(5) Uani 1 1 d . . .
C42 C 0.5843(5) 1.1227(8) -1.0694(4) 0.109(5) Uani 1 1 d . . .
H42A H 0.6091 1.1053 -1.0889 0.131 Uiso 1 1 calc R . .
C43 C 0.5763(3) 1.1044(5) -1.0193(3) 0.065(2) Uani 1 1 d . . .
H43A H 0.5950 1.0701 -0.9978 0.079 Uiso 1 1 calc R . .
C44 C 0.5359(5) 1.2085(15) -1.1339(6) 0.160(10) Uani 1 1 d . . .
C45 C 0.5110(5) 1.3062(9) -1.1109(7) 0.105(5) Uani 1 1 d . . .
H45A H 0.5415 1.3048 -1.0808 0.126 Uiso 1 1 calc R . .
H45B H 0.4794 1.2929 -1.0968 0.126 Uiso 1 1 calc R . .
C46 C 0.5033(10) 1.3797(15) -1.1287(17) 0.237(16) Uani 1 1 d . . .
H46A H 0.4753 1.4037 -1.1147 0.284 Uiso 1 1 calc R . .
H46B H 0.5364 1.4062 -1.1242 0.284 Uiso 1 1 calc R . .
C47 C 0.4871(10) 1.3532(10) -1.1784(10) 0.146(7) Uani 1 1 d . . .
H47A H 0.4943 1.3883 -1.2032 0.175 Uiso 1 1 calc R . .
H47B H 0.4481 1.3499 -1.1834 0.175 Uiso 1 1 calc R . .
C48 C 0.5054(7) 1.2859(11) -1.2006(7) 0.140(6) Uani 1 1 d . . .
H48A H 0.4765 1.2614 -1.2239 0.168 Uiso 1 1 calc R . .
H48B H 0.5363 1.2911 -1.2181 0.168 Uiso 1 1 calc R . .
P1 P 0.6400(3) 1.3759(4) 0.5276(2) 0.178(3) Uani 1 1 d . . .
F1 F 0.6368(11) 1.3168(7) 0.4926(7) 0.329(14) Uani 1 1 d . . .
F2 F 0.7011(11) 1.3700(14) 0.5500(10) 0.387(19) Uani 1 1 d . . .
F3 F 0.6366(10) 1.4372(12) 0.5633(9) 0.342(13) Uani 1 1 d . . .
F4 F 0.5779(8) 1.3825(12) 0.5044(9) 0.301(12) Uani 1 1 d . . .
F5 F 0.6298(9) 1.3357(14) 0.5776(8) 0.335(13) Uani 1 1 d . . .
F6 F 0.6483(8) 1.4261(7) 0.4827(5) 0.247(7) 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O1 La1 O4 69.49(16) . . ?
O1 La1 O3 137.03(16) . . ?
O4 La1 O3 150.65(17) . . ?
O1 La1 O5 69.73(16) . . ?
O4 La1 O5 136.38(16) . . ?
O3 La1 O5 72.97(16) . . ?
O1 La1 N1 60.93(16) . . ?
O4 La1 N1 75.86(17) . . ?
O3 La1 N1 124.45(18) . . ?
O5 La1 N1 71.34(17) . . ?
O1 La1 O2 135.14(16) . . ?
O4 La1 O2 69.32(15) . . ?
O3 La1 O2 81.38(16) . . ?
O5 La1 O2 154.14(16) . . ?
N1 La1 O2 123.21(16) . . ?
O1 La1 N7 120.62(16) . . ?
O4 La1 N7 123.68(16) . . ?
O3 La1 N7 60.11(16) . . ?
O5 La1 N7 67.60(17) . . ?
N1 La1 N7 67.47(18) . . ?
O2 La1 N7 96.84(17) . . ?
O1 La1 N10 76.05(15) . . ?
O4 La1 N10 61.00(14) . . ?
O3 La1 N10 107.39(14) . . ?
O5 La1 N10 121.70(15) . . ?
N1 La1 N10 127.41(17) . . ?
O2 La1 N10 69.02(15) . . ?
N7 La1 N10 163.26(16) . . ?
O1 La1 N4 117.86(16) . . ?
O4 La1 N4 66.55(16) . . ?
O3 La1 N4 99.79(16) . . ?
O5 La1 N4 122.45(16) . . ?
N1 La1 N4 67.31(17) . . ?
O2 La1 N4 58.21(15) . . ?
N7 La1 N4 60.56(19) . . ?
N10 La1 N4 114.98(17) . . ?
O1 La1 N13 73.86(14) . . ?
O4 La1 N13 121.13(15) . . ?
O3 La1 N13 69.21(14) . . ?
O5 La1 N13 59.45(15) . . ?
N1 La1 N13 121.85(17) . . ?
O2 La1 N13 114.41(15) . . ?
N7 La1 N13 114.35(16) . . ?
N10 La1 N13 66.53(17) . . ?
N4 La1 N13 168.27(15) . . ?
C4 O1 La1 121.6(4) . . ?
C12 O2 La1 122.4(4) . . ?
C20 O3 La1 120.4(4) . . ?
C28 O4 La1 124.1(4) . . ?
C36 O5 La1 127.4(4) . . ?
C1 N1 N2 103.8(6) . . ?
C1 N1 La1 122.7(4) . . ?
N2 N1 La1 133.4(4) . . ?
C3 N2 N1 110.0(6) . . ?
C3 N2 B1 130.8(6) . . ?
N1 N2 B1 119.1(6) . . ?
C4 N3 C5 119.7(7) . . ?
C4 N3 C8 129.2(8) . . ?
C5 N3 C8 111.1(7) . . ?
C9 N4 N5 107.0(6) . . ?
C9 N4 La1 122.0(4) . . ?
N5 N4 La1 131.0(4) . . ?
C11 N5 N4 110.0(6) . . ?
C11 N5 B1 130.5(6) . . ?
N4 N5 B1 119.1(6) . . ?
C12 N6 C16 120.9(7) . . ?
C12 N6 C13 125.2(8) . . ?
C16 N6 C13 113.8(8) . . ?
C17 N7 N8 107.8(5) . . ?
C17 N7 La1 119.2(4) . . ?
N8 N7 La1 132.0(4) . . ?
N7 N8 C19 108.9(7) . . ?
N7 N8 B1 119.5(6) . . ?
C19 N8 B1 131.3(7) . . ?
C20 N9 C24 121.5(8) . . ?
C20 N9 C21 127.4(7) . . ?
C24 N9 C21 111.0(7) . . ?
C25 N10 N11 107.8(5) . . ?
C25 N10 La1 117.0(4) . . ?
N11 N10 La1 134.8(4) . . ?
C27 N11 N10 110.8(7) . . ?
C27 N11 B2 123.2(7) . . ?
N10 N11 B2 125.9(5) . . ?
C28 N12 C32 120.4(6) . . ?
C28 N12 C29 126.5(6) . . ?
C32 N12 C29 113.0(6) . . ?
N14 N13 C33 106.5(5) . . ?
N14 N13 La1 134.6(4) . . ?
C33 N13 La1 118.8(4) . . ?
N13 N14 C35 108.9(6) . . ?
N13 N14 B2 125.3(6) . . ?
C35 N14 B2 124.5(6) . . ?
C36 N15 C40 129.1(6) . . ?
C36 N15 C37 121.2(6) . . ?
C40 N15 C37 109.7(6) . . ?
N17 N16 C43 109.8(7) . . ?
N17 N16 B2 119.2(7) . . ?
C43 N16 B2 131.0(6) . . ?
N16 N17 C41 106.3(9) . . ?
C44 N18 C45 123(2) . . ?
C44 N18 C48 128(2) . . ?
C45 N18 C48 108.6(14) . . ?
N5 B1 N2 111.4(6) . . ?
N5 B1 N8 105.6(7) . . ?
N2 B1 N8 108.7(6) . . ?
N14 B2 N11 112.6(6) . . ?
N14 B2 N16 106.6(5) . . ?
N11 B2 N16 111.6(6) . . ?
N1 C1 C2 114.0(7) . . ?
N1 C1 C4 112.2(6) . . ?
C2 C1 C4 133.8(7) . . ?
C3 C2 C1 102.0(7) . . ?
N2 C3 C2 109.9(6) . . ?
O1 C4 N3 119.2(6) . . ?
O1 C4 C1 119.1(7) . . ?
N3 C4 C1 121.4(7) . . ?
N3 C5 C6 102.5(8) . . ?
C7 C6 C5 101.4(10) . . ?
C8 C7 C6 109.7(12) . . ?
C7 C8 N3 101.7(9) . . ?
N4 C9 C10 109.3(6) . . ?
N4 C9 C12 113.1(6) . . ?
C10 C9 C12 137.5(7) . . ?
C11 C10 C9 104.9(7) . . ?
N5 C11 C10 108.8(6) . . ?
O2 C12 N6 119.2(7) . . ?
O2 C12 C9 118.8(6) . . ?
N6 C12 C9 122.0(7) . . ?
N6 C13 C14 104.3(11) . . ?
C15 C14 C13 105.4(16) . . ?
C14 C15 C16 108.5(10) . . ?
N6 C16 C15 101.2(9) . . ?
N7 C17 C18 110.0(6) . . ?
N7 C17 C20 114.5(6) . . ?
C18 C17 C20 135.2(6) . . ?
C19 C18 C17 103.9(7) . . ?
N8 C19 C18 109.2(7) . . ?
O3 C20 N9 120.3(7) . . ?
O3 C20 C17 116.3(7) . . ?
N9 C20 C17 123.4(7) . . ?
C22 C21 N9 100.2(9) . . ?
C23 C22 C21 106.3(11) . . ?
C22 C23 C24 106.8(9) . . ?
N9 C24 C23 102.6(9) . . ?
N10 C25 C26 109.2(7) . . ?
N10 C25 C28 116.9(6) . . ?
C26 C25 C28 133.6(7) . . ?
C25 C26 C27 105.3(8) . . ?
N11 C27 C26 106.5(8) . . ?
O4 C28 N12 118.8(6) . . ?
O4 C28 C25 118.4(6) . . ?
N12 C28 C25 122.8(6) . . ?
N12 C29 C30 103.2(7) . . ?
C31 C30 C29 111.3(9) . . ?
C30 C31 C32 107.8(9) . . ?
N12 C32 C31 104.7(7) . . ?
N13 C33 C34 110.6(6) . . ?
N13 C33 C36 114.6(6) . . ?
C34 C33 C36 134.5(7) . . ?
C35 C34 C33 104.8(7) . . ?
C34 C35 N14 109.0(7) . . ?
O5 C36 N15 120.7(6) . . ?
O5 C36 C33 118.5(7) . . ?
N15 C36 C33 120.9(6) . . ?
C38 C37 N15 105.1(7) . . ?
C39 C38 C37 109.2(9) . . ?
C38 C39 C40 107.9(9) . . ?
N15 C40 C39 105.3(7) . . ?
N17 C41 C42 112.0(8) . . ?
N17 C41 C44 121.2(15) . . ?
C42 C41 C44 126.8(15) . . ?
C41 C42 C43 102.5(10) . . ?
N16 C43 C42 109.3(11) . . ?
N18 C44 O6 112.1(16) . . ?
N18 C44 C41 134(3) . . ?
O6 C44 C41 114(2) . . ?
N18 C45 C46 120(2) . . ?
N18 C45 C47 79.4(13) . . ?
C46 C45 C47 44.0(15) . . ?
C47 C46 C45 85(2) . . ?
C46 C47 C48 128(2) . . ?
C46 C47 C45 51.3(14) . . ?
C48 C47 C45 81.3(12) . . ?
N18 C48 C47 90.6(15) . . ?
F1 P1 F3 173.7(16) . . ?
F1 P1 F2 95.5(16) . . ?
F3 P1 F2 90.5(13) . . ?
F1 P1 F6 93.6(11) . . ?
F3 P1 F6 87.8(12) . . ?
F2 P1 F6 92.8(15) . . ?
F1 P1 F5 95.3(14) . . ?
F3 P1 F5 83.2(13) . . ?
F2 P1 F5 88.6(14) . . ?
F6 P1 F5 170.9(14) . . ?
F1 P1 F4 84.5(12) . . ?
F3 P1 F4 89.4(15) . . ?
F2 P1 F4 179.4(17) . . ?
F6 P1 F4 86.7(11) . . ?
F5 P1 F4 91.9(13) . . ?
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 O1 2.579(5) . ?
La1 O4 2.581(5) . ?
La1 O3 2.596(5) . ?
La1 O5 2.607(5) . ?
La1 N1 2.645(6) . ?
La1 O2 2.672(4) . ?
La1 N7 2.692(5) . ?
La1 N10 2.746(5) . ?
La1 N4 2.747(6) . ?
La1 N13 2.773(5) . ?
O1 C4 1.281(9) . ?
O2 C12 1.269(8) . ?
O3 C20 1.287(9) . ?
O4 C28 1.278(7) . ?
O5 C36 1.249(8) . ?
O6 C44 1.42(3) . ?
N1 C1 1.330(9) . ?
N1 N2 1.381(8) . ?
N2 C3 1.344(10) . ?
N2 B1 1.564(12) . ?
N3 C4 1.381(11) . ?
N3 C5 1.479(11) . ?
N3 C8 1.506(10) . ?
N4 C9 1.346(9) . ?
N4 N5 1.377(8) . ?
N5 C11 1.354(10) . ?
N5 B1 1.541(10) . ?
N6 C12 1.375(10) . ?
N6 C16 1.452(11) . ?
N6 C13 1.454(13) . ?
N7 C17 1.332(8) . ?
N7 N8 1.351(8) . ?
N8 C19 1.356(10) . ?
N8 B1 1.570(11) . ?
N9 C20 1.326(10) . ?
N9 C24 1.476(12) . ?
N9 C21 1.541(12) . ?
N10 C25 1.356(9) . ?
N10 N11 1.360(7) . ?
N11 C27 1.357(11) . ?
N11 B2 1.542(9) . ?
N12 C28 1.351(9) . ?
N12 C32 1.489(9) . ?
N12 C29 1.504(10) . ?
N13 N14 1.377(7) . ?
N13 C33 1.380(10) . ?
N14 C35 1.416(11) . ?
N14 B2 1.522(10) . ?
N15 C36 1.326(9) . ?
N15 C40 1.469(11) . ?
N15 C37 1.507(9) . ?
N16 N17 1.315(9) . ?
N16 C43 1.373(12) . ?
N16 B2 1.552(9) . ?
N17 C41 1.370(15) . ?
N18 C44 1.10(3) . ?
N18 C45 1.36(2) . ?
N18 C48 1.49(2) . ?
C1 C2 1.399(10) . ?
C1 C4 1.502(10) . ?
C2 C3 1.382(12) . ?
C5 C6 1.513(13) . ?
C6 C7 1.50(2) . ?
C7 C8 1.419(16) . ?
C9 C10 1.436(10) . ?
C9 C12 1.474(9) . ?
C10 C11 1.379(12) . ?
C13 C14 1.474(19) . ?
C14 C15 1.47(3) . ?
C15 C16 1.520(14) . ?
C17 C18 1.412(10) . ?
C17 C20 1.511(10) . ?
C18 C19 1.380(12) . ?
C21 C22 1.521(15) . ?
C22 C23 1.435(18) . ?
C23 C24 1.510(14) . ?
C25 C26 1.409(11) . ?
C25 C28 1.465(10) . ?
C26 C27 1.436(14) . ?
C29 C30 1.513(13) . ?
C30 C31 1.478(15) . ?
C31 C32 1.535(17) . ?
C33 C34 1.432(10) . ?
C33 C36 1.494(9) . ?
C34 C35 1.382(12) . ?
C37 C38 1.483(13) . ?
C38 C39 1.438(14) . ?
C39 C40 1.524(14) . ?
C41 C42 1.38(2) . ?
C41 C44 1.454(14) . ?
C42 C43 1.394(13) . ?
C45 C46 1.54(3) . ?
C45 C47 1.96(3) . ?
C46 C47 1.37(4) . ?
C47 C48 1.57(3) . ?
P1 F1 1.477(16) . ?
P1 F3 1.542(19) . ?
P1 F2 1.57(3) . ?
P1 F6 1.574(13) . ?
P1 F5 1.58(2) . ?
P1 F4 1.60(2) . ?
