#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:46:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179154 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/15/4311541.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_4311541
loop_
_publ_author_name
'Hiroyasu Sugiyama'
'Ilia Korobkov'
'Sandro Gambarotta'
'Angela Möller'
'Peter H. M. Budzelaar'
_publ_section_title
;
 Preparation, Characterization, and Magnetic Behavior of the Ln
 Derivatives (Ln = Nd, La) of a 2,6-Diiminepyridine Ligand and
 Corresponding Dianion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5771
_journal_page_last               5779
_journal_paper_doi               10.1021/ic049820t
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C114 H178 Cl2 La2 Li2 N6 O12'
_chemical_formula_weight         2187.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.532(2)
_cell_angle_beta                 115.013(2)
_cell_angle_gamma                92.711(2)
_cell_formula_units_Z            1
_cell_length_a                   13.7858(14)
_cell_length_b                   15.4990(16)
_cell_length_c                   15.5071(16)
_cell_measurement_reflns_used    5812
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      2.60
_cell_volume                     2997.7(5)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'XPREP, Bruker (2000)'
_computing_molecular_graphics    'SHELXTL, Bruker (2000)'
_computing_publication_material  'SHELXTL, Bruker (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.826
_diffrn_measured_fraction_theta_max 0.826
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21602
_diffrn_reflns_theta_full        28.60
_diffrn_reflns_theta_max         28.60
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.8890
_exptl_absorpt_correction_T_min  0.7662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         12671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0405P)²+0.7474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                8616
_reflns_number_total             12671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049820tsi20040212_044603_5.cif
_cod_data_source_block           sg2180a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4311541
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
La La 0.98726(2) 0.721551(16) 0.742867(18) 0.03633(8) Uani 1 1 d . . .
N1 N 0.9677(3) 0.6564(2) 0.5932(2) 0.0384(8) Uani 1 1 d . . .
N2 N 1.1455(3) 0.6473(2) 0.7546(2) 0.0375(8) Uani 1 1 d . . .
N3 N 1.1505(3) 0.7580(2) 0.8875(2) 0.0420(8) Uani 1 1 d . . .
Cl Cl 0.81308(10) 0.74134(8) 0.80510(9) 0.0651(3) Uani 1 1 d . . .
C1 C 1.0263(3) 0.5455(2) 0.5025(3) 0.0428(10) Uani 1 1 d . . .
H1A H 1.0946 0.5396 0.4981 0.051 Uiso 1 1 calc R . .
H1B H 0.9799 0.5770 0.4469 0.051 Uiso 1 1 calc R . .
C2 C 1.0475(3) 0.5995(2) 0.5920(3) 0.0377(10) Uani 1 1 d . . .
C3 C 1.1345(3) 0.5911(2) 0.6765(3) 0.0369(9) Uani 1 1 d . . .
C4 C 1.2134(3) 0.5257(3) 0.6951(3) 0.0454(11) Uani 1 1 d . . .
H4 H 1.2071 0.4867 0.6459 0.055 Uiso 1 1 calc R . .
C5 C 1.2950(4) 0.5208(3) 0.7820(3) 0.0527(12) Uani 1 1 d . . .
H5 H 1.3440 0.4775 0.7932 0.063 Uiso 1 1 calc R . .
C6 C 1.3081(3) 0.5811(3) 0.8582(3) 0.0511(12) Uani 1 1 d . . .
H6 H 1.3658 0.5784 0.9185 0.061 Uiso 1 1 calc R . .
C7 C 1.2340(3) 0.6426(3) 0.8401(3) 0.0402(10) Uani 1 1 d . . .
C8 C 1.2431(3) 0.7127(3) 0.9124(3) 0.0428(10) Uani 1 1 d . . .
C9 C 1.3356(4) 0.7294(3) 0.9912(3) 0.0620(14) Uani 1 1 d . . .
H9A H 1.3408 0.7746 1.0340 0.074 Uiso 1 1 calc R . .
H9B H 1.3947 0.6959 1.0030 0.074 Uiso 1 1 calc R . .
C10 C 0.8987(3) 0.6950(3) 0.5082(3) 0.0426(11) Uani 1 1 d . . .
C11 C 0.9380(4) 0.7450(3) 0.4511(3) 0.0500(12) Uani 1 1 d . . .
C12 C 0.8669(5) 0.7850(3) 0.3712(3) 0.0691(15) Uani 1 1 d . . .
H12 H 0.8934 0.8163 0.3334 0.083 Uiso 1 1 calc R . .
C13 C 0.7579(5) 0.7799(4) 0.3460(4) 0.0879(19) Uani 1 1 d . . .
H13 H 0.7113 0.8085 0.2923 0.106 Uiso 1 1 calc R . .
C14 C 0.7177(4) 0.7330(4) 0.3997(4) 0.0837(18) Uani 1 1 d . . .
H14 H 0.6434 0.7292 0.3816 0.100 Uiso 1 1 calc R . .
C15 C 0.7860(4) 0.6903(3) 0.4814(3) 0.0569(13) Uani 1 1 d . . .
C16 C 1.0591(4) 0.7619(3) 0.4807(3) 0.0574(13) Uani 1 1 d . . .
H16 H 1.0969 0.7183 0.5277 0.069 Uiso 1 1 calc R . .
C17 C 1.0954(5) 0.8509(4) 0.5304(5) 0.107(2) Uani 1 1 d . . .
H17A H 1.0562 0.8948 0.4872 0.161 Uiso 1 1 calc R . .
H17B H 1.1716 0.8616 0.5488 0.161 Uiso 1 1 calc R . .
H17C H 1.0814 0.8527 0.5866 0.161 Uiso 1 1 calc R . .
C18 C 1.0915(5) 0.7533(5) 0.3982(4) 0.106(2) Uani 1 1 d . . .
H18A H 1.0683 0.6963 0.3681 0.158 Uiso 1 1 calc R . .
H18B H 1.1688 0.7613 0.4223 0.158 Uiso 1 1 calc R . .
H18C H 1.0579 0.7968 0.3520 0.158 Uiso 1 1 calc R . .
C19 C 0.7350(4) 0.6397(3) 0.5378(3) 0.0599(13) Uani 1 1 d . . .
H19 H 0.7922 0.6315 0.6022 0.072 Uiso 1 1 calc R . .
C20 C 0.6460(5) 0.6879(4) 0.5500(4) 0.097(2) Uani 1 1 d . . .
H20A H 0.6754 0.7431 0.5828 0.146 Uiso 1 1 calc R . .
H20B H 0.6177 0.6535 0.5871 0.146 Uiso 1 1 calc R . .
H20C H 0.5888 0.6972 0.4879 0.146 Uiso 1 1 calc R . .
C21 C 0.6911(5) 0.5498(4) 0.4921(4) 0.0878(18) Uani 1 1 d . . .
H21A H 0.6389 0.5556 0.4269 0.132 Uiso 1 1 calc R . .
H21B H 0.6571 0.5200 0.5277 0.132 Uiso 1 1 calc R . .
H21C H 0.7495 0.5169 0.4927 0.132 Uiso 1 1 calc R . .
C22 C 1.1613(3) 0.8388(3) 0.9384(3) 0.0432(11) Uani 1 1 d . . .
C23 C 1.2131(4) 0.9125(3) 0.9189(3) 0.0530(12) Uani 1 1 d . . .
C24 C 1.2194(4) 0.9911(3) 0.9666(3) 0.0662(14) Uani 1 1 d . . .
H24 H 1.2548 1.0398 0.9549 0.079 Uiso 1 1 calc R . .
C25 C 1.1742(5) 0.9981(3) 1.0306(4) 0.0773(17) Uani 1 1 d . . .
H25 H 1.1786 1.0517 1.0614 0.093 Uiso 1 1 calc R . .
C26 C 1.1226(4) 0.9271(3) 1.0497(3) 0.0664(15) Uani 1 1 d . . .
H26 H 1.0918 0.9330 1.0930 0.080 Uiso 1 1 calc R . .
C27 C 1.1158(4) 0.8460(3) 1.0050(3) 0.0486(12) Uani 1 1 d . . .
C28 C 1.2635(4) 0.9093(3) 0.8477(4) 0.0659(14) Uani 1 1 d . . .
H28 H 1.2504 0.8499 0.8197 0.079 Uiso 1 1 calc R . .
C29 C 1.3852(5) 0.9291(4) 0.8963(4) 0.0950(19) Uani 1 1 d . . .
H29A H 1.4003 0.9882 0.9214 0.142 Uiso 1 1 calc R . .
H29B H 1.4150 0.9216 0.8503 0.142 Uiso 1 1 calc R . .
H29C H 1.4174 0.8899 0.9480 0.142 Uiso 1 1 calc R . .
C30 C 1.2117(5) 0.9715(4) 0.7656(4) 0.0869(18) Uani 1 1 d . . .
H30A H 1.1360 0.9551 0.7311 0.130 Uiso 1 1 calc R . .
H30B H 1.2462 0.9683 0.7226 0.130 Uiso 1 1 calc R . .
H30C H 1.2205 1.0301 0.7913 0.130 Uiso 1 1 calc R . .
C31 C 1.0647(4) 0.7682(3) 1.0329(3) 0.0561(12) Uani 1 1 d . . .
H31 H 1.0271 0.7317 0.9742 0.067 Uiso 1 1 calc R . .
C32 C 1.1499(5) 0.7132(4) 1.1033(4) 0.0921(19) Uani 1 1 d . . .
H32A H 1.1972 0.6949 1.0757 0.138 Uiso 1 1 calc R . .
H32B H 1.1155 0.6628 1.1176 0.138 Uiso 1 1 calc R . .
H32C H 1.1912 0.7470 1.1615 0.138 Uiso 1 1 calc R . .
C33 C 0.9801(5) 0.7882(4) 1.0687(4) 0.0874(19) Uani 1 1 d . . .
H33A H 1.0151 0.8148 1.1321 0.131 Uiso 1 1 calc R . .
H33B H 0.9413 0.7350 1.0708 0.131 Uiso 1 1 calc R . .
H33C H 0.9305 0.8275 1.0260 0.131 Uiso 1 1 calc R . .
O1 O 0.9382(3) 0.56614(19) 0.7801(2) 0.0605(9) Uani 1 1 d . . .
C34 C 0.9703(6) 0.5451(4) 0.8771(4) 0.102(2) Uani 1 1 d . . .
H34A H 0.9098 0.5178 0.8862 0.122 Uiso 1 1 calc R . .
H34B H 0.9964 0.5973 0.9183 0.122 Uiso 1 1 calc R . .
C35 C 1.0567(5) 0.4848(4) 0.8996(4) 0.096(2) Uani 1 1 d . . .
H35A H 1.0528 0.4415 0.9439 0.115 Uiso 1 1 calc R . .
H35B H 1.1271 0.5160 0.9286 0.115 Uiso 1 1 calc R . .
C36 C 1.0391(5) 0.4419(4) 0.8054(4) 0.0750(16) Uani 1 1 d . . .
H36A H 1.0212 0.3799 0.8046 0.090 Uiso 1 1 calc R . .
H36B H 1.1032 0.4501 0.7933 0.090 Uiso 1 1 calc R . .
C37 C 0.9456(4) 0.4874(3) 0.7320(3) 0.0563(13) Uani 1 1 d . . .
H37A H 0.9590 0.5011 0.6763 0.068 Uiso 1 1 calc R . .
H37B H 0.8791 0.4510 0.7111 0.068 Uiso 1 1 calc R . .
O2 O 0.9345(3) 0.87935(19) 0.6897(2) 0.0598(9) Uani 1 1 d . . .
C38 C 0.8739(5) 0.9115(4) 0.5957(4) 0.094(2) Uani 1 1 d . . .
H38A H 0.8434 0.8633 0.5490 0.112 Uiso 1 1 calc R . .
H38B H 0.9203 0.9487 0.5765 0.112 Uiso 1 1 calc R . .
C39 C 0.7887(5) 0.9605(4) 0.6009(4) 0.103(2) Uani 1 1 d . . .
H39A H 0.7218 0.9246 0.5800 0.124 Uiso 1 1 calc R . .
H39B H 0.7759 1.0113 0.5612 0.124 Uiso 1 1 calc R . .
C40 C 0.8301(7) 0.9869(5) 0.7047(5) 0.151(4) Uani 1 1 d . . .
H40A H 0.8468 1.0495 0.7133 0.182 Uiso 1 1 calc R . .
H40B H 0.7757 0.9723 0.7281 0.182 Uiso 1 1 calc R . .
C41 C 0.9258(4) 0.9413(3) 0.7571(3) 0.0694(15) Uani 1 1 d . . .
H41A H 0.9200 0.9113 0.8102 0.083 Uiso 1 1 calc R . .
H41B H 0.9890 0.9817 0.7826 0.083 Uiso 1 1 calc R . .
Li Li 0.6728(7) 0.6710(5) 0.8313(6) 0.066(2) Uani 1 1 d . . .
O3 O 0.6678(3) 0.6933(2) 0.9534(3) 0.0789(11) Uani 1 1 d . . .
C42 C 0.6312(8) 0.7722(4) 0.9718(5) 0.151(4) Uani 1 1 d . . .
H42A H 0.5534 0.7736 0.9349 0.181 Uiso 1 1 calc R . .
H42B H 0.6659 0.8211 0.9540 0.181 Uiso 1 1 calc R . .
C43 C 0.6591(8) 0.7775(5) 1.0759(5) 0.147(3) Uani 1 1 d . . .
H43A H 0.7206 0.8186 1.1084 0.176 Uiso 1 1 calc R . .
H43B H 0.5983 0.7969 1.0866 0.176 Uiso 1 1 calc R . .
C44 C 0.6834(10) 0.6968(5) 1.1093(5) 0.196(5) Uani 1 1 d . . .
H44A H 0.6302 0.6730 1.1303 0.235 Uiso 1 1 calc R . .
H44B H 0.7543 0.6983 1.1633 0.235 Uiso 1 1 calc R . .
C45 C 0.6827(9) 0.6446(5) 1.0308(5) 0.184(5) Uani 1 1 d . . .
H45A H 0.7509 0.6167 1.0514 0.221 Uiso 1 1 calc R . .
H45B H 0.6251 0.5992 1.0127 0.221 Uiso 1 1 calc R . .
O4 O 0.6587(3) 0.5446(2) 0.8139(3) 0.0766(10) Uani 1 1 d . . .
C46 C 0.6151(5) 0.4787(4) 0.8552(4) 0.0843(17) Uani 1 1 d . . .
H46A H 0.5585 0.5015 0.8700 0.101 Uiso 1 1 calc R . .
H46B H 0.6714 0.4586 0.9140 0.101 Uiso 1 1 calc R . .
C47 C 0.5696(5) 0.4052(4) 0.7812(4) 0.0805(17) Uani 1 1 d . . .
H47A H 0.5834 0.3490 0.8113 0.097 Uiso 1 1 calc R . .
H47B H 0.4922 0.4088 0.7440 0.097 Uiso 1 1 calc R . .
C48 C 0.6285(5) 0.4180(4) 0.7192(4) 0.0830(17) Uani 1 1 d . . .
H48A H 0.6910 0.3826 0.7400 0.100 Uiso 1 1 calc R . .
H48B H 0.5814 0.4029 0.6524 0.100 Uiso 1 1 calc R . .
C49 C 0.6608(8) 0.5083(5) 0.7311(7) 0.161(4) Uani 1 1 d . . .
H49A H 0.7335 0.5160 0.7350 0.194 Uiso 1 1 calc R . .
H49B H 0.6127 0.5388 0.6755 0.194 Uiso 1 1 calc R . .
O5 O 0.5403(3) 0.7147(2) 0.7373(3) 0.0815(11) Uani 1 1 d . . .
C50 C 0.5225(5) 0.7976(4) 0.6955(5) 0.0914(19) Uani 1 1 d . . .
H50A H 0.5652 0.8074 0.6592 0.110 Uiso 1 1 calc R . .
H50B H 0.5422 0.8435 0.7449 0.110 Uiso 1 1 calc R . .
C51 C 0.4072(6) 0.7967(6) 0.6323(7) 0.177(4) Uani 1 1 d . . .
H51A H 0.3777 0.8508 0.6405 0.212 Uiso 1 1 calc R . .
H51B H 0.3958 0.7906 0.5656 0.212 Uiso 1 1 calc R . .
C52 C 0.3550(6) 0.7241(6) 0.6572(8) 0.207(6) Uani 1 1 d . . .
H52A H 0.3162 0.7441 0.6933 0.248 Uiso 1 1 calc R . .
H52B H 0.3040 0.6923 0.5997 0.248 Uiso 1 1 calc R . .
C53 C 0.4372(5) 0.6708(5) 0.7133(6) 0.132(3) Uani 1 1 d . . .
H53A H 0.4317 0.6166 0.6779 0.159 Uiso 1 1 calc R . .
H53B H 0.4294 0.6568 0.7716 0.159 Uiso 1 1 calc R . .
O6 O 0.4130(11) 0.8391(9) 0.3221(16) 0.334(8) Uani 1 1 d . . .
C54 C 0.4640(15) 0.9002(13) 0.3957(9) 0.208(6) Uani 1 1 d . . .
H54A H 0.4153 0.9169 0.4233 0.249 Uiso 1 1 calc R . .
H54B H 0.5272 0.8766 0.4459 0.249 Uiso 1 1 calc R . .
C55 C 0.4922(14) 0.9665(9) 0.3595(13) 0.243(8) Uani 1 1 d . . .
H55A H 0.4486 1.0147 0.3593 0.292 Uiso 1 1 calc R . .
H55B H 0.5673 0.9840 0.3999 0.292 Uiso 1 1 calc R . .
C56 C 0.4815(19) 0.9516(11) 0.2749(18) 0.317(12) Uani 1 1 d . . .
H56A H 0.5523 0.9556 0.2741 0.380 Uiso 1 1 calc R . .
H56B H 0.4386 0.9960 0.2334 0.380 Uiso 1 1 calc R . .
C57 C 0.4336(16) 0.8726(16) 0.2399(9) 0.263(10) Uani 1 1 d . . .
H57A H 0.4811 0.8359 0.2255 0.316 Uiso 1 1 calc R . .
H57B H 0.3666 0.8770 0.1826 0.316 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 La N3 129.40(10) . . ?
N1 La N2 66.43(10) . . ?
N3 La N2 65.29(10) . . ?
N1 La O1 84.85(10) . . ?
N3 La O1 100.56(11) . . ?
N2 La O1 79.71(10) . . ?
N1 La O2 100.20(10) . . ?
N3 La O2 98.22(10) . . ?
N2 La O2 128.83(11) . . ?
O1 La O2 150.76(10) . . ?
N1 La Cl 126.11(8) . . ?
N3 La Cl 103.40(8) . . ?
N2 La Cl 149.44(8) . . ?
O1 La Cl 74.56(7) . . ?
O2 La Cl 79.43(7) . . ?
C10 N1 C2 119.9(3) . . ?
C10 N1 La 117.6(2) . . ?
C2 N1 La 119.7(2) . . ?
C7 N2 C3 119.0(3) . . ?
C7 N2 La 121.4(2) . . ?
C3 N2 La 118.0(2) . . ?
C8 N3 C22 116.8(3) . . ?
C8 N3 La 122.2(2) . . ?
C22 N3 La 119.7(2) . . ?
Li Cl La 146.1(2) . . ?
C2 C1 C1 115.0(4) . 2_766 ?
C3 C2 N1 116.3(3) . . ?
C3 C2 C1 123.2(3) . . ?
N1 C2 C1 120.1(3) . . ?
C2 C3 N2 117.3(3) . . ?
C2 C3 C4 124.9(3) . . ?
N2 C3 C4 117.7(3) . . ?
C5 C4 C3 120.5(4) . . ?
C4 C5 C6 120.9(4) . . ?
C7 C6 C5 118.2(4) . . ?
C6 C7 N2 123.4(4) . . ?
C6 C7 C8 123.0(4) . . ?
N2 C7 C8 113.6(3) . . ?
C9 C8 N3 125.1(4) . . ?
C9 C8 C7 121.1(4) . . ?
N3 C8 C7 113.8(3) . . ?
N1 C10 C15 119.3(4) . . ?
N1 C10 C11 122.7(4) . . ?
C15 C10 C11 117.9(4) . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 C16 118.3(5) . . ?
C10 C11 C16 121.4(4) . . ?
C13 C12 C11 121.5(5) . . ?
C14 C13 C12 119.9(5) . . ?
C13 C14 C15 121.3(5) . . ?
C14 C15 C10 119.4(5) . . ?
C14 C15 C19 118.1(5) . . ?
C10 C15 C19 122.5(4) . . ?
C17 C16 C18 110.8(5) . . ?
C17 C16 C11 109.5(4) . . ?
C18 C16 C11 113.8(4) . . ?
C21 C19 C15 111.2(4) . . ?
C21 C19 C20 109.9(4) . . ?
C15 C19 C20 113.1(5) . . ?
C23 C22 C27 119.9(4) . . ?
C23 C22 N3 120.0(4) . . ?
C27 C22 N3 120.1(4) . . ?
C24 C23 C22 119.0(4) . . ?
C24 C23 C28 118.4(4) . . ?
C22 C23 C28 122.6(4) . . ?
C25 C24 C23 121.0(5) . . ?
C24 C25 C26 120.6(4) . . ?
C25 C26 C27 120.8(5) . . ?
C26 C27 C22 118.7(5) . . ?
C26 C27 C31 119.0(4) . . ?
C22 C27 C31 122.3(4) . . ?
C23 C28 C29 111.9(4) . . ?
C23 C28 C30 111.9(4) . . ?
C29 C28 C30 109.8(4) . . ?
C27 C31 C32 111.1(4) . . ?
C27 C31 C33 115.8(4) . . ?
C32 C31 C33 110.8(4) . . ?
C34 O1 C37 105.8(3) . . ?
C34 O1 La 118.2(3) . . ?
C37 O1 La 124.8(2) . . ?
O1 C34 C35 106.2(5) . . ?
C34 C35 C36 105.8(5) . . ?
C35 C36 C37 104.1(4) . . ?
O1 C37 C36 105.3(4) . . ?
C38 O2 C41 106.5(3) . . ?
C38 O2 La 130.0(3) . . ?
C41 O2 La 119.5(3) . . ?
O2 C38 C39 106.9(5) . . ?
C38 C39 C40 104.2(5) . . ?
C41 C40 C39 108.1(5) . . ?
C40 C41 O2 106.4(4) . . ?
O5 Li O3 104.5(4) . . ?
O5 Li O4 106.6(4) . . ?
O3 Li O4 105.1(4) . . ?
O5 Li Cl 106.0(4) . . ?
O3 Li Cl 117.6(4) . . ?
O4 Li Cl 116.0(4) . . ?
C45 O3 C42 104.7(5) . . ?
C45 O3 Li 134.4(5) . . ?
C42 O3 Li 120.5(4) . . ?
O3 C42 C43 107.3(6) . . ?
C44 C43 C42 106.8(6) . . ?
C43 C44 C45 106.3(7) . . ?
O3 C45 C44 111.7(6) . . ?
C49 O4 C46 107.8(4) . . ?
C49 O4 Li 118.3(5) . . ?
C46 O4 Li 131.2(4) . . ?
O4 C46 C47 106.3(5) . . ?
C48 C47 C46 103.9(5) . . ?
C49 C48 C47 104.3(5) . . ?
O4 C49 C48 111.6(6) . . ?
C50 O5 C53 107.9(5) . . ?
C50 O5 Li 129.0(4) . . ?
C53 O5 Li 122.1(5) . . ?
O5 C50 C51 106.0(6) . . ?
C52 C51 C50 107.6(6) . . ?
C53 C52 C51 106.3(6) . . ?
C52 C53 O5 109.7(6) . . ?
C54 O6 C57 105.0(14) . . ?
C55 C54 O6 107.0(14) . . ?
C56 C55 C54 113.1(15) . . ?
C55 C56 C57 112.4(18) . . ?
C56 C57 O6 101.3(12) . . ?
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 N1 2.425(3) . ?
La N3 2.450(3) . ?
La N2 2.454(3) . ?
La O1 2.607(3) . ?
La O2 2.625(3) . ?
La Cl 2.9690(11) . ?
N1 C10 1.417(5) . ?
N1 C2 1.448(5) . ?
N2 C7 1.376(5) . ?
N2 C3 1.436(4) . ?
N3 C8 1.394(5) . ?
N3 C22 1.443(5) . ?
Cl Li 2.360(9) . ?
C1 C2 1.525(5) . ?
C1 C1 1.543(8) 2_766 ?
C2 C3 1.365(5) . ?
C3 C4 1.462(5) . ?
C4 C5 1.347(6) . ?
C5 C6 1.444(6) . ?
C6 C7 1.373(5) . ?
C7 C8 1.516(5) . ?
C8 C9 1.353(6) . ?
C10 C15 1.427(6) . ?
C10 C11 1.433(6) . ?
C11 C12 1.388(6) . ?
C11 C16 1.541(6) . ?
C12 C13 1.380(7) . ?
C13 C14 1.376(8) . ?
C14 C15 1.413(6) . ?
C15 C19 1.534(7) . ?
C16 C17 1.528(7) . ?
C16 C18 1.529(7) . ?
C19 C21 1.532(7) . ?
C19 C20 1.543(6) . ?
C22 C23 1.421(6) . ?
C22 C27 1.422(6) . ?
C23 C24 1.399(6) . ?
C23 C28 1.534(6) . ?
C24 C25 1.383(7) . ?
C25 C26 1.384(7) . ?
C26 C27 1.410(6) . ?
C27 C31 1.524(6) . ?
C28 C29 1.536(7) . ?
C28 C30 1.541(7) . ?
C31 C32 1.525(6) . ?
C31 C33 1.530(6) . ?
O1 C34 1.422(6) . ?
O1 C37 1.454(5) . ?
C34 C35 1.475(8) . ?
C35 C36 1.517(7) . ?
C36 C37 1.522(6) . ?
O2 C38 1.447(5) . ?
O2 C41 1.459(5) . ?
C38 C39 1.458(7) . ?
C39 C40 1.509(8) . ?
C40 C41 1.447(7) . ?
Li O5 1.951(9) . ?
Li O3 1.952(9) . ?
Li O4 1.963(9) . ?
O3 C45 1.370(8) . ?
O3 C42 1.415(6) . ?
C42 C43 1.492(8) . ?
C43 C44 1.361(9) . ?
C44 C45 1.451(9) . ?
O4 C49 1.410(7) . ?
O4 C46 1.447(6) . ?
C46 C47 1.519(7) . ?
C47 C48 1.507(7) . ?
C48 C49 1.435(8) . ?
O5 C50 1.428(6) . ?
O5 C53 1.442(7) . ?
C50 C51 1.472(9) . ?
C51 C52 1.450(10) . ?
C52 C53 1.410(9) . ?
O6 C54 1.390(15) . ?
O6 C57 1.510(19) . ?
C54 C55 1.295(15) . ?
C55 C56 1.274(16) . ?
C56 C57 1.36(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 La N1 C10 -133.2(3) . . . . ?
N2 La N1 C10 -151.6(3) . . . . ?
O1 La N1 C10 127.4(3) . . . . ?
O2 La N1 C10 -23.5(3) . . . . ?
Cl La N1 C10 60.8(3) . . . . ?
N3 La N1 C2 27.8(3) . . . . ?
N2 La N1 C2 9.4(3) . . . . ?
O1 La N1 C2 -71.6(3) . . . . ?
O2 La N1 C2 137.4(3) . . . . ?
Cl La N1 C2 -138.3(2) . . . . ?
N1 La N2 C7 -178.2(3) . . . . ?
N3 La N2 C7 17.4(3) . . . . ?
O1 La N2 C7 -89.4(3) . . . . ?
O2 La N2 C7 97.7(3) . . . . ?
Cl La N2 C7 -56.5(4) . . . . ?
N1 La N2 C3 -13.3(3) . . . . ?
N3 La N2 C3 -177.7(3) . . . . ?
O1 La N2 C3 75.5(3) . . . . ?
O2 La N2 C3 -97.4(3) . . . . ?
Cl La N2 C3 108.4(3) . . . . ?
N1 La N3 C8 -28.2(4) . . . . ?
N2 La N3 C8 -9.6(3) . . . . ?
O1 La N3 C8 63.8(3) . . . . ?
O2 La N3 C8 -138.8(3) . . . . ?
Cl La N3 C8 140.2(3) . . . . ?
N1 La N3 C22 138.0(3) . . . . ?
N2 La N3 C22 156.6(3) . . . . ?
O1 La N3 C22 -130.0(3) . . . . ?
O2 La N3 C22 27.5(3) . . . . ?
Cl La N3 C22 -53.6(3) . . . . ?
N1 La Cl Li 54.3(4) . . . . ?
N3 La Cl Li -114.6(4) . . . . ?
N2 La Cl Li -50.9(4) . . . . ?
O1 La Cl Li -17.2(4) . . . . ?
O2 La Cl Li 149.3(4) . . . . ?
C10 N1 C2 C3 155.9(4) . . . . ?
La N1 C2 C3 -4.6(5) . . . . ?
C10 N1 C2 C1 -30.6(5) . . . . ?
La N1 C2 C1 168.9(3) . . . . ?
C1 C1 C2 C3 81.5(6) 2_766 . . . ?
C1 C1 C2 N1 -91.5(5) 2_766 . . . ?
N1 C2 C3 N2 -8.0(5) . . . . ?
C1 C2 C3 N2 178.8(3) . . . . ?
N1 C2 C3 C4 168.0(4) . . . . ?
C1 C2 C3 C4 -5.3(6) . . . . ?
C7 N2 C3 C2 -178.0(4) . . . . ?
La N2 C3 C2 16.7(5) . . . . ?
C7 N2 C3 C4 5.8(5) . . . . ?
La N2 C3 C4 -159.5(3) . . . . ?
C2 C3 C4 C5 -177.9(4) . . . . ?
N2 C3 C4 C5 -2.0(6) . . . . ?
C3 C4 C5 C6 -1.5(7) . . . . ?
C4 C5 C6 C7 1.2(7) . . . . ?
C5 C6 C7 N2 2.9(7) . . . . ?
C5 C6 C7 C8 -176.1(4) . . . . ?
C3 N2 C7 C6 -6.4(6) . . . . ?
La N2 C7 C6 158.3(3) . . . . ?
C3 N2 C7 C8 172.7(3) . . . . ?
La N2 C7 C8 -22.6(4) . . . . ?
C22 N3 C8 C9 13.5(6) . . . . ?
La N3 C8 C9 -179.9(4) . . . . ?
C22 N3 C8 C7 -164.2(4) . . . . ?
La N3 C8 C7 2.4(5) . . . . ?
C6 C7 C8 C9 13.9(7) . . . . ?
N2 C7 C8 C9 -165.2(4) . . . . ?
C6 C7 C8 N3 -168.3(4) . . . . ?
N2 C7 C8 N3 12.6(5) . . . . ?
C2 N1 C10 C15 130.6(4) . . . . ?
La N1 C10 C15 -68.5(4) . . . . ?
C2 N1 C10 C11 -54.6(5) . . . . ?
La N1 C10 C11 106.3(4) . . . . ?
N1 C10 C11 C12 -176.6(4) . . . . ?
C15 C10 C11 C12 -1.7(6) . . . . ?
N1 C10 C11 C16 -1.6(6) . . . . ?
C15 C10 C11 C16 173.2(4) . . . . ?
C10 C11 C12 C13 1.7(7) . . . . ?
C16 C11 C12 C13 -173.4(5) . . . . ?
C11 C12 C13 C14 -1.2(9) . . . . ?
C12 C13 C14 C15 0.8(9) . . . . ?
C13 C14 C15 C10 -0.9(8) . . . . ?
C13 C14 C15 C19 179.6(5) . . . . ?
N1 C10 C15 C14 176.3(4) . . . . ?
C11 C10 C15 C14 1.3(6) . . . . ?
N1 C10 C15 C19 -4.2(6) . . . . ?
C11 C10 C15 C19 -179.2(4) . . . . ?
C12 C11 C16 C17 77.2(5) . . . . ?
C10 C11 C16 C17 -97.8(5) . . . . ?
C12 C11 C16 C18 -47.4(6) . . . . ?
C10 C11 C16 C18 137.6(5) . . . . ?
C14 C15 C19 C21 81.8(6) . . . . ?
C10 C15 C19 C21 -97.7(5) . . . . ?
C14 C15 C19 C20 -42.3(6) . . . . ?
C10 C15 C19 C20 138.2(4) . . . . ?
C8 N3 C22 C23 73.5(5) . . . . ?
La N3 C22 C23 -93.5(4) . . . . ?
C8 N3 C22 C27 -109.4(4) . . . . ?
La N3 C22 C27 83.7(4) . . . . ?
C27 C22 C23 C24 0.6(6) . . . . ?
N3 C22 C23 C24 177.8(4) . . . . ?
C27 C22 C23 C28 -179.8(4) . . . . ?
N3 C22 C23 C28 -2.6(6) . . . . ?
C22 C23 C24 C25 -1.2(7) . . . . ?
C28 C23 C24 C25 179.1(5) . . . . ?
C23 C24 C25 C26 0.7(8) . . . . ?
C24 C25 C26 C27 0.6(8) . . . . ?
C25 C26 C27 C22 -1.2(7) . . . . ?
C25 C26 C27 C31 176.0(5) . . . . ?
C23 C22 C27 C26 0.6(6) . . . . ?
N3 C22 C27 C26 -176.6(4) . . . . ?
C23 C22 C27 C31 -176.5(4) . . . . ?
N3 C22 C27 C31 6.3(6) . . . . ?
C24 C23 C28 C29 63.1(6) . . . . ?
C22 C23 C28 C29 -116.6(5) . . . . ?
C24 C23 C28 C30 -60.5(6) . . . . ?
C22 C23 C28 C30 119.8(5) . . . . ?
C26 C27 C31 C32 -99.5(5) . . . . ?
C22 C27 C31 C32 77.6(5) . . . . ?
C26 C27 C31 C33 28.0(6) . . . . ?
C22 C27 C31 C33 -154.9(4) . . . . ?
N1 La O1 C34 157.5(4) . . . . ?
N3 La O1 C34 28.3(4) . . . . ?
N2 La O1 C34 90.6(4) . . . . ?
O2 La O1 C34 -100.8(4) . . . . ?
Cl La O1 C34 -72.8(4) . . . . ?
N1 La O1 C37 19.0(3) . . . . ?
N3 La O1 C37 -110.2(3) . . . . ?
N2 La O1 C37 -48.0(3) . . . . ?
O2 La O1 C37 120.7(3) . . . . ?
Cl La O1 C37 148.7(3) . . . . ?
C37 O1 C34 C35 36.4(6) . . . . ?
La O1 C34 C35 -109.2(4) . . . . ?
O1 C34 C35 C36 -24.8(7) . . . . ?
C34 C35 C36 C37 4.4(6) . . . . ?
C34 O1 C37 C36 -33.1(5) . . . . ?
La O1 C37 C36 109.6(4) . . . . ?
C35 C36 C37 O1 17.0(5) . . . . ?
N1 La O2 C38 20.4(4) . . . . ?
N3 La O2 C38 153.1(4) . . . . ?
N2 La O2 C38 88.3(4) . . . . ?
O1 La O2 C38 -77.3(5) . . . . ?
Cl La O2 C38 -104.7(4) . . . . ?
N1 La O2 C41 174.6(3) . . . . ?
N3 La O2 C41 -52.8(3) . . . . ?
N2 La O2 C41 -117.6(3) . . . . ?
O1 La O2 C41 76.8(4) . . . . ?
Cl La O2 C41 49.4(3) . . . . ?
C41 O2 C38 C39 -29.2(6) . . . . ?
La O2 C38 C39 127.5(4) . . . . ?
O2 C38 C39 C40 23.6(8) . . . . ?
C38 C39 C40 C41 -9.7(9) . . . . ?
C39 C40 C41 O2 -7.7(9) . . . . ?
C38 O2 C41 C40 22.5(7) . . . . ?
La O2 C41 C40 -137.1(5) . . . . ?
La Cl Li O5 -113.2(4) . . . . ?
La Cl Li O3 130.4(3) . . . . ?
La Cl Li O4 4.9(7) . . . . ?
O5 Li O3 C45 130.7(8) . . . . ?
O4 Li O3 C45 18.6(10) . . . . ?
Cl Li O3 C45 -112.1(9) . . . . ?
O5 Li O3 C42 -41.3(7) . . . . ?
O4 Li O3 C42 -153.3(6) . . . . ?
Cl Li O3 C42 75.9(7) . . . . ?
C45 O3 C42 C43 18.0(10) . . . . ?
Li O3 C42 C43 -167.9(6) . . . . ?
O3 C42 C43 C44 -15.3(12) . . . . ?
C42 C43 C44 C45 6.2(13) . . . . ?
C42 O3 C45 C44 -14.8(11) . . . . ?
Li O3 C45 C44 172.4(7) . . . . ?
C43 C44 C45 O3 5.3(14) . . . . ?
O5 Li O4 C49 70.1(7) . . . . ?
O3 Li O4 C49 -179.3(6) . . . . ?
Cl Li O4 C49 -47.7(7) . . . . ?
O5 Li O4 C46 -88.8(6) . . . . ?
O3 Li O4 C46 21.8(7) . . . . ?
Cl Li O4 C46 153.4(5) . . . . ?
C49 O4 C46 C47 -11.2(7) . . . . ?
Li O4 C46 C47 149.3(5) . . . . ?
O4 C46 C47 C48 22.1(6) . . . . ?
C46 C47 C48 C49 -24.4(7) . . . . ?
C46 O4 C49 C48 -4.9(9) . . . . ?
Li O4 C49 C48 -168.4(6) . . . . ?
C47 C48 C49 O4 18.9(9) . . . . ?
O3 Li O5 C50 94.3(6) . . . . ?
O4 Li O5 C50 -154.7(5) . . . . ?
Cl Li O5 C50 -30.5(6) . . . . ?
O3 Li O5 C53 -72.6(6) . . . . ?
O4 Li O5 C53 38.4(7) . . . . ?
Cl Li O5 C53 162.6(5) . . . . ?
C53 O5 C50 C51 -9.5(8) . . . . ?
Li O5 C50 C51 -177.8(6) . . . . ?
O5 C50 C51 C52 15.4(11) . . . . ?
C50 C51 C52 C53 -15.3(13) . . . . ?
C51 C52 C53 O5 9.5(13) . . . . ?
C50 O5 C53 C52 0.1(10) . . . . ?
Li O5 C53 C52 169.4(7) . . . . ?
C57 O6 C54 C55 10(2) . . . . ?
O6 C54 C55 C56 -11(3) . . . . ?
C54 C55 C56 C57 6(3) . . . . ?
C55 C56 C57 O6 1(3) . . . . ?
C54 O6 C57 C56 -7(2) . . . . ?
