#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:36:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179903 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/99/7019941.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_7019941
loop_
_publ_author_name
'Chen, Kai'
'Dong, Da-Peng'
'Sun, Zhen-Gang'
'Jiao, Cheng-Qi'
'Li, Chao'
'Wang, Cheng-Lin'
'Zhu, Yan-Yu'
'Zhao, Yan'
'Zhu, Jiang'
'Sun, Shou-Hui'
'Zheng, Ming-Jing'
'Tian, Hui'
'Chu, Wei'
_publ_section_title
;
 A series of novel lanthanide carboxyphosphonates with a 3D framework
 structure: synthesis, structure, and luminescent and magnetic properties.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10948
_journal_page_last               10956
_journal_paper_doi               10.1039/c2dt30363a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C37 H61 La3 N3 O31 P3'
_chemical_formula_weight         1553.53
_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                106.787(2)
_cell_angle_beta                 117.059(2)
_cell_angle_gamma                103.1950(10)
_cell_formula_units_Z            2
_cell_length_a                   15.2688(15)
_cell_length_b                   15.3552(16)
_cell_length_c                   15.403(3)
_cell_measurement_reflns_used    3411
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.68
_cell_volume                     2791.6(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Smart Apex II CCD'
_diffrn_measurement_method       '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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15835
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.433
_exptl_absorpt_correction_T_max  0.7491
_exptl_absorpt_correction_T_min  0.6444
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.995
_refine_diff_density_min         -5.092
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         11253
_refine_ls_number_restraints     3421
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0700
_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)+(0.0955P)²+50.1940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.2004
_reflns_number_gt                8385
_reflns_number_total             11253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30363a.txt
_cod_data_source_block           szg166
_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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2791.6(6)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7019941
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
La1 La 0.05702(5) 0.19746(4) 0.36576(5) 0.01471(16) Uani 1 1 d .
La2 La 0.32161(5) 0.18393(4) 0.61665(5) 0.01515(17) Uani 1 1 d .
La3 La -0.08488(5) 0.14639(5) 0.56324(5) 0.01552(17) Uani 1 1 d .
P1 P 0.1259(2) 0.0168(2) 0.3090(2) 0.0172(6) Uani 1 1 d .
P2 P 0.1967(2) 0.3066(2) 0.6756(2) 0.0171(6) Uani 1 1 d .
P3 P -0.1175(2) -0.0251(2) 0.3561(2) 0.0138(5) Uani 1 1 d .
O1 O 0.0236(7) 0.0253(7) 0.2338(8) 0.0319(14) Uani 1 1 d U
O2 O 0.1867(7) 0.1083(7) 0.4215(8) 0.0309(14) Uani 1 1 d U
O3 O 0.1138(7) -0.0810(7) 0.3150(8) 0.0315(14) Uani 1 1 d U
O4 O 0.7125(8) 0.0967(7) 0.4612(8) 0.0377(15) Uani 1 1 d U
O5 O 0.6353(7) -0.0447(7) 0.4608(8) 0.0325(14) Uani 1 1 d U
O6 O 0.2792(7) 0.2777(7) 0.7498(8) 0.0305(14) Uani 1 1 d U
O7 O 0.1753(7) 0.2560(7) 0.5624(8) 0.0317(14) Uani 1 1 d U
O8 O 0.0969(7) 0.2926(7) 0.6772(8) 0.0321(14) Uani 1 1 d U
O9 O 0.1304(8) 0.7432(7) 0.5311(8) 0.0353(15) Uani 1 1 d U
O10 O -0.0034(7) 0.6781(7) 0.5495(8) 0.0317(14) Uani 1 1 d U
O11 O -0.0571(7) 0.0889(7) 0.4026(8) 0.0294(13) Uani 1 1 d U
O12 O -0.0469(7) -0.0803(7) 0.3712(8) 0.0314(14) Uani 1 1 d U
O13 O -0.1822(7) -0.0391(7) 0.4072(8) 0.0294(13) Uani 1 1 d U
O14 O -0.2766(12) -0.5072(10) -0.1117(13) 0.085(3) Uani 1 1 d U
H21A H -0.2933 -0.5247 -0.1767 0.103 Uiso 1 1 d RU
O15 O -0.4198(11) -0.5319(10) -0.1030(12) 0.075(3) Uani 1 1 d U
O16 O 0.5251(8) 0.2721(7) 0.7920(9) 0.0409(16) Uani 1 1 d U
O17 O 0.4166(8) 0.1407(7) 0.7755(8) 0.0389(15) Uani 1 1 d U
O18 O 0.9639(8) 0.2345(7) 1.1956(9) 0.0403(16) Uani 1 1 d U
O19 O 0.8516(8) 0.1408(7) 1.2166(9) 0.0409(16) Uani 1 1 d U
O20 O 0.4070(8) 0.3612(7) 0.6407(8) 0.0384(15) Uani 1 1 d U
O21 O 0.4439(8) 0.2493(7) 0.5558(8) 0.0382(15) Uani 1 1 d U
O22 O 0.7980(8) 0.7412(7) 0.6757(8) 0.0376(15) Uani 1 1 d U
O23 O 0.8161(8) 0.6246(7) 0.5722(8) 0.0381(15) Uani 1 1 d U
O24 O -0.0968(9) 0.2821(8) 0.6954(9) 0.050(2) Uani 1 1 d U
H24C H -0.0380 0.3350 0.7338 0.076 Uiso 1 1 d RU
H24D H -0.1493 0.2948 0.6587 0.076 Uiso 1 1 d RU
O1W O 0.4784(9) 0.8081(9) 0.8126(10) 0.0600(18) Uani 1 1 d U
H1WA H 0.4505 0.8450 0.7890 0.090 Uiso 1 1 d RU
H1WB H 0.4878 0.8193 0.8743 0.090 Uiso 1 1 d RU
O2W O 0.3356(8) 0.9028(8) 0.7559(9) 0.0473(17) Uani 1 1 d U
H2WA H 0.2928 0.9238 0.7186 0.071 Uiso 1 1 d RU
H2WB H 0.3415 0.9178 0.8166 0.071 Uiso 1 1 d RU
O3W O 0.9102(13) 0.9836(13) 0.0182(13) 0.099(4) Uani 1 1 d U
H3WC H 0.9375 1.0259 0.0834 0.119 Uiso 1 1 d RU
H3WB H 0.8873 0.9244 0.0110 0.149 Uiso 1 1 d RU
O4W O 0.7197(10) 0.9401(9) 0.9418(10) 0.0627(18) Uani 1 1 d U
H4WA H 0.6611 0.9412 0.9337 0.094 Uiso 1 1 d RU
H4WB H 0.7300 0.9587 0.8991 0.094 Uiso 1 1 d RU
O5W O 0.9445(9) 0.4921(9) 0.7489(10) 0.0630(18) Uani 1 1 d U
H5WA H 0.8907 0.5038 0.7132 0.094 Uiso 1 1 d RU
H5WB H 0.9297 0.4588 0.7797 0.094 Uiso 1 1 d RU
O6W O 0.7361(10) 0.3068(9) 0.7478(10) 0.0647(18) Uani 1 1 d U
H6WA H 0.6782 0.3117 0.7085 0.097 Uiso 1 1 d RU
H6WB H 0.7207 0.2576 0.7611 0.097 Uiso 1 1 d RU
O7W O 0.9144(10) 0.2966(9) 0.8831(10) 0.0655(19) Uani 1 1 d U
H7WC H 0.9661 0.3489 0.9413 0.079 Uiso 1 1 d RU
H7WB H 0.9074 0.2460 0.8958 0.098 Uiso 1 1 d RU
N1 N 0.3210(7) 0.0403(7) 0.3233(8) 0.019(2) Uani 1 1 d .
H3C H 0.3376 0.0549 0.3914 0.022 Uiso 1 1 d RU
N2 N 0.2116(7) 0.4865(7) 0.6638(8) 0.019(2) Uani 1 1 d .
H2C H 0.1587 0.4378 0.5958 0.022 Uiso 1 1 d RU
N3 N -0.2480(8) -0.1817(7) 0.1408(8) 0.024(2) Uani 1 1 d .
H1C H -0.2542 -0.2141 0.1794 0.028 Uiso 1 1 d RU
C1 C 0.2112(9) 0.0405(10) 0.2585(10) 0.025(2) Uani 1 1 d U
H28A H 0.1728 -0.0101 0.1834 0.030 Uiso 1 1 calc RU
H28B H 0.2221 0.1051 0.2582 0.030 Uiso 1 1 calc RU
C2 C 0.4050(9) 0.1183(9) 0.3319(11) 0.027(2) Uani 1 1 d U
H30A H 0.4049 0.1829 0.3631 0.033 Uiso 1 1 calc RU
H30B H 0.3891 0.1044 0.2594 0.033 Uiso 1 1 calc RU
C3 C 0.5173(10) 0.1227(9) 0.4035(11) 0.026(2) Uani 1 1 d U
H32A H 0.5706 0.1727 0.4050 0.031 Uiso 1 1 calc RU
H32B H 0.5360 0.1431 0.4777 0.031 Uiso 1 1 calc RU
C4 C 0.5210(9) 0.0222(9) 0.3617(11) 0.023(2) Uani 1 1 d U
H33A H 0.5085 0.0071 0.2896 0.028 Uiso 1 1 calc RU
C5 C 0.4275(9) -0.0609(9) 0.3446(11) 0.024(2) Uani 1 1 d U
H31A H 0.4251 -0.1255 0.3085 0.029 Uiso 1 1 calc RU
H31B H 0.4418 -0.0524 0.4154 0.029 Uiso 1 1 calc RU
C6 C 0.3183(10) -0.0606(9) 0.2771(11) 0.028(2) Uani 1 1 d U
H29A H 0.2983 -0.0797 0.2026 0.034 Uiso 1 1 calc RU
H29B H 0.2637 -0.1096 0.2752 0.034 Uiso 1 1 calc RU
C7 C 0.6308(9) 0.0247(8) 0.4332(10) 0.020(2) Uani 1 1 d U
C8 C 0.2752(9) 0.4406(8) 0.7279(10) 0.023(2) Uani 1 1 d U
H2A H 0.2993 0.4756 0.8036 0.028 Uiso 1 1 calc RU
H2B H 0.3391 0.4496 0.7258 0.028 Uiso 1 1 calc RU
C9 C 0.1594(10) 0.5308(9) 0.7168(10) 0.024(2) Uani 1 1 d U
H4A H 0.2151 0.5815 0.7913 0.029 Uiso 1 1 calc RU
H4B H 0.1123 0.4786 0.7193 0.029 Uiso 1 1 calc RU
C10 C 0.0935(9) 0.5776(9) 0.6532(10) 0.022(2) Uani 1 1 d U
H6A H 0.0308 0.5246 0.5831 0.026 Uiso 1 1 calc RU
H6B H 0.0674 0.6114 0.6931 0.026 Uiso 1 1 calc RU
C11 C 0.1572(9) 0.6512(9) 0.6344(10) 0.022(2) Uani 1 1 d U
H7A H 0.2142 0.7076 0.7065 0.026 Uiso 1 1 calc RU
C12 C 0.2145(9) 0.6072(9) 0.5868(10) 0.021(2) Uani 1 1 d U
H5A H 0.1611 0.5546 0.5126 0.026 Uiso 1 1 calc RU
H5B H 0.2620 0.6591 0.5844 0.026 Uiso 1 1 calc RU
C13 C 0.2806(9) 0.5642(9) 0.6558(10) 0.023(2) Uani 1 1 d U
H3A H 0.3150 0.5352 0.6232 0.028 Uiso 1 1 calc RU
H3B H 0.3373 0.6177 0.7285 0.028 Uiso 1 1 calc RU
C14 C 0.0900(9) 0.6947(9) 0.5658(10) 0.022(2) Uani 1 1 d U
C15 C -0.2121(10) -0.0736(9) 0.2073(10) 0.025(2) Uani 1 1 d U
H1A H -0.2758 -0.0616 0.1938 0.030 Uiso 1 1 calc RU
H1B H -0.1776 -0.0354 0.1825 0.030 Uiso 1 1 calc RU
C16 C -0.1671(12) -0.2002(10) 0.1174(11) 0.035(3) Uani 1 1 d U
H23A H -0.0957 -0.1665 0.1851 0.042 Uiso 1 1 calc RU
H23B H -0.1646 -0.1721 0.0692 0.042 Uiso 1 1 calc RU
C17 C -0.1959(13) -0.3101(11) 0.0650(13) 0.047(3) Uani 1 1 d U
H25A H -0.1929 -0.3371 0.1155 0.057 Uiso 1 1 calc RU
H25B H -0.1432 -0.3198 0.0491 0.057 Uiso 1 1 calc RU
C18 C -0.3111(14) -0.3677(12) -0.0423(13) 0.050(3) Uani 1 1 d U
H27A H -0.3091 -0.3450 -0.0950 0.061 Uiso 1 1 calc RU
C19 C -0.3932(14) -0.3419(12) -0.0230(14) 0.054(3) Uani 1 1 d U
H26A H -0.4042 -0.3715 0.0210 0.065 Uiso 1 1 calc RU
H26B H -0.4621 -0.3704 -0.0926 0.065 Uiso 1 1 calc RU
C20 C -0.3547(12) -0.2266(11) 0.0360(12) 0.043(3) Uani 1 1 d U
H24A H -0.3490 -0.1972 -0.0102 0.051 Uiso 1 1 calc RU
H24B H -0.4073 -0.2125 0.0495 0.051 Uiso 1 1 calc RU
C21 C -0.3394(16) -0.4797(14) -0.0897(15) 0.062(4) Uani 1 1 d U
C22 C 0.5093(10) 0.2076(10) 0.8238(11) 0.028(2) Uani 1 1 d U
C23 C 0.6030(10) 0.2066(10) 0.9155(11) 0.031(2) Uani 1 1 d U
C24 C 0.7083(10) 0.2700(10) 0.9622(11) 0.034(2) Uani 1 1 d U
H11A H 0.7220 0.3170 0.9378 0.041 Uiso 1 1 calc RU
C25 C 0.7945(11) 0.2661(11) 1.0441(11) 0.036(3) Uani 1 1 d U
H13A H 0.8649 0.3123 1.0768 0.043 Uiso 1 1 calc RU
C26 C 0.7765(10) 0.1941(10) 1.0776(11) 0.029(2) Uani 1 1 d U
C27 C 0.6712(10) 0.1302(10) 1.0327(11) 0.035(2) Uani 1 1 d U
H37A H 0.6581 0.0853 1.0596 0.042 Uiso 1 1 calc RU
C28 C 0.5843(11) 0.1322(11) 0.9479(11) 0.037(3) Uani 1 1 d U
H12A H 0.5143 0.0842 0.9129 0.044 Uiso 1 1 calc RU
C29 C 0.8710(10) 0.1895(10) 1.1690(11) 0.030(2) Uani 1 1 d U
C30 C 0.4589(11) 0.3370(9) 0.6002(11) 0.030(2) Uani 1 1 d U
C31 C 0.5382(10) 0.4179(9) 0.6049(11) 0.026(2) Uani 1 1 d U
C32 C 0.5507(10) 0.5186(9) 0.6464(11) 0.028(2) Uani 1 1 d U
H18A H 0.5086 0.5352 0.6712 0.033 Uiso 1 1 calc RU
C33 C 0.6262(10) 0.5918(9) 0.6496(11) 0.030(2) Uani 1 1 d U
H19A H 0.6311 0.6567 0.6731 0.036 Uiso 1 1 calc RU
C34 C 0.6938(10) 0.5721(9) 0.6195(11) 0.030(2) Uani 1 1 d U
C35 C 0.6837(11) 0.4727(9) 0.5819(11) 0.031(2) Uani 1 1 d U
H22A H 0.7287 0.4576 0.5607 0.037 Uiso 1 1 calc RU
C36 C 0.6079(10) 0.3970(9) 0.5760(11) 0.030(2) Uani 1 1 d U
H35A H 0.6037 0.3322 0.5527 0.036 Uiso 1 1 calc RU
C37 C 0.7738(10) 0.6498(9) 0.6223(11) 0.026(2) Uani 1 1 d U
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'
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'
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
O7 La1 O11 77.1(3) . .
O7 La1 O10 74.7(3) . 2_566
O11 La1 O10 80.9(3) . 2_566
O7 La1 O23 78.6(3) . 2_666
O11 La1 O23 146.0(3) . 2_666
O10 La1 O23 69.9(3) 2_566 2_666
O7 La1 O1 118.8(3) . .
O11 La1 O1 82.3(3) . .
O10 La1 O1 155.2(3) 2_566 .
O23 La1 O1 130.7(3) 2_666 .
O7 La1 O22 100.0(3) . 2_666
O11 La1 O22 158.7(3) . 2_666
O10 La1 O22 119.1(3) 2_566 2_666
O23 La1 O22 50.1(3) 2_666 2_666
O1 La1 O22 80.8(3) . 2_666
O7 La1 O2 65.6(3) . .
O11 La1 O2 87.1(3) . .
O10 La1 O2 140.1(3) 2_566 .
O23 La1 O2 104.1(3) 2_666 .
O1 La1 O2 56.3(3) . .
O22 La1 O2 72.8(3) 2_666 .
O7 La1 O19 138.9(3) . 1_454
O11 La1 O19 71.4(3) . 1_454
O10 La1 O19 74.9(3) 2_566 1_454
O23 La1 O19 115.3(3) 2_666 1_454
O1 La1 O19 82.6(3) . 1_454
O22 La1 O19 118.7(3) 2_666 1_454
O2 La1 O19 136.1(3) . 1_454
O7 La1 O18 150.5(3) . 1_454
O11 La1 O18 120.2(3) . 1_454
O10 La1 O18 84.3(3) 2_566 1_454
O23 La1 O18 74.9(3) 2_666 1_454
O1 La1 O18 88.6(3) . 1_454
O22 La1 O18 72.2(3) 2_666 1_454
O2 La1 O18 133.5(3) . 1_454
O19 La1 O18 48.8(3) 1_454 1_454
O7 La1 C37 89.8(3) . 2_666
O11 La1 C37 166.8(3) . 2_666
O10 La1 C37 94.1(3) 2_566 2_666
O23 La1 C37 24.8(3) 2_666 2_666
O1 La1 C37 106.0(3) . 2_666
O22 La1 C37 25.3(3) 2_666 2_666
O2 La1 C37 89.1(3) . 2_666
O19 La1 C37 119.3(3) 1_454 2_666
O18 La1 C37 71.1(3) 1_454 2_666
O7 La1 C29 152.0(3) . 1_454
O11 La1 C29 96.1(3) . 1_454
O10 La1 C29 77.5(3) 2_566 1_454
O23 La1 C29 94.3(3) 2_666 1_454
O1 La1 C29 86.4(3) . 1_454
O22 La1 C29 95.6(3) 2_666 1_454
O2 La1 C29 141.9(3) . 1_454
O19 La1 C29 24.7(3) 1_454 1_454
O18 La1 C29 24.1(3) 1_454 1_454
C37 La1 C29 94.7(4) 2_666 1_454
O7 La1 P1 92.9(2) . .
O11 La1 P1 85.3(2) . .
O10 La1 P1 163.1(2) 2_566 .
O23 La1 P1 119.5(2) 2_666 .
O1 La1 P1 28.0(2) . .
O22 La1 P1 73.7(2) 2_666 .
O2 La1 P1 28.4(2) . .
O19 La1 P1 109.8(2) 1_454 .
O18 La1 P1 111.2(2) 1_454 .
C37 La1 P1 97.3(2) 2_666 .
C29 La1 P1 113.8(3) 1_454 .
O2 La2 O13 79.1(3) . 2_556
O2 La2 O5 76.6(3) . 2_656
O13 La2 O5 80.4(3) 2_556 2_656
O2 La2 O20 96.6(3) . .
O13 La2 O20 156.0(3) 2_556 .
O5 La2 O20 121.9(3) 2_656 .
O2 La2 O6 119.0(3) . .
O13 La2 O6 79.8(3) 2_556 .
O5 La2 O6 151.6(3) 2_656 .
O20 La2 O6 81.9(3) . .
O2 La2 O21 80.8(3) . .
O13 La2 O21 148.7(3) 2_556 .
O5 La2 O21 71.8(3) 2_656 .
O20 La2 O21 50.3(3) . .
O6 La2 O21 131.2(3) . .
O2 La2 O17 142.6(3) . .
O13 La2 O17 71.8(3) 2_556 .
O5 La2 O17 75.7(3) 2_656 .
O20 La2 O17 119.4(3) . .
O6 La2 O17 78.8(3) . .
O21 La2 O17 113.4(3) . .
O2 La2 O7 65.9(3) . .
O13 La2 O7 86.5(3) 2_556 .
O5 La2 O7 142.0(3) 2_656 .
O20 La2 O7 70.4(3) . .
O6 La2 O7 56.2(3) . .
O21 La2 O7 106.6(3) . .
O17 La2 O7 133.1(3) . .
O2 La2 O16 153.1(3) . .
O13 La2 O16 120.3(3) 2_556 .
O5 La2 O16 87.9(3) 2_656 .
O20 La2 O16 72.9(3) . .
O6 La2 O16 84.7(3) . .
O21 La2 O16 73.5(3) . .
O17 La2 O16 48.6(3) . .
O7 La2 O16 129.0(3) . .
O2 La2 C30 90.3(3) . .
O13 La2 C30 169.3(3) 2_556 .
O5 La2 C30 96.3(3) 2_656 .
O20 La2 C30 25.6(3) . .
O6 La2 C30 106.6(3) . .
O21 La2 C30 24.9(3) . .
O17 La2 C30 117.4(3) . .
O7 La2 C30 90.1(3) . .
O16 La2 C30 69.4(3) . .
O2 La2 C22 156.4(3) . .
O13 La2 C22 96.0(3) 2_556 .
O5 La2 C22 79.8(3) 2_656 .
O20 La2 C22 96.7(3) . .
O6 La2 C22 82.2(3) . .
O21 La2 C22 93.0(3) . .
O17 La2 C22 24.2(3) . .
O7 La2 C22 137.3(3) . .
O16 La2 C22 24.5(3) . .
C30 La2 C22 93.3(4) . .
O2 La2 P2 93.1(2) . .
O13 La2 P2 84.1(2) 2_556 .
O5 La2 P2 162.7(2) 2_656 .
O20 La2 P2 72.5(2) . .
O6 La2 P2 28.1(2) . .
O21 La2 P2 120.8(2) . .
O17 La2 P2 106.5(2) . .
O7 La2 P2 28.3(2) . .
O16 La2 P2 106.6(2) . .
C30 La2 P2 97.6(3) . .
C22 La2 P2 109.4(3) . .
O12 La3 O8 73.9(3) 2_556 .
O12 La3 O3 73.6(3) 2_556 2_556
O8 La3 O3 108.9(3) . 2_556
O12 La3 O4 141.7(3) 2_556 1_455
O8 La3 O4 143.9(3) . 1_455
O3 La3 O4 83.9(3) 2_556 1_455
O12 La3 O9 141.5(3) 2_556 2_566
O8 La3 O9 80.2(3) . 2_566
O3 La3 O9 143.1(3) 2_556 2_566
O4 La3 O9 70.8(3) 1_455 2_566
O12 La3 O24 121.4(3) 2_556 .
O8 La3 O24 74.5(3) . .
O3 La3 O24 72.0(3) 2_556 .
O4 La3 O24 78.1(3) 1_455 .
O9 La3 O24 76.7(3) 2_566 .
O12 La3 O11 77.7(3) 2_556 .
O8 La3 O11 89.7(3) . .
O3 La3 O11 139.2(3) 2_556 .
O4 La3 O11 102.3(3) 1_455 .
O9 La3 O11 74.1(3) 2_566 .
O24 La3 O11 148.8(3) . .
O12 La3 O13 76.8(3) 2_556 .
O8 La3 O13 138.5(3) . .
O3 La3 O13 89.9(3) 2_556 .
O4 La3 O13 72.5(3) 1_455 .
O9 La3 O13 106.8(3) 2_566 .
O24 La3 O13 146.9(3) . .
O11 La3 O13 55.4(3) . .
O12 La3 P3 71.1(2) 2_556 .
O8 La3 P3 112.8(2) . .
O3 La3 P3 113.2(2) 2_556 .
O4 La3 P3 90.9(2) 1_455 .
O9 La3 P3 94.1(2) 2_566 .
O24 La3 P3 167.4(3) . .
O11 La3 P3 28.10(19) . .
O13 La3 P3 27.96(18) . .
O3 P1 O1 118.1(5) . .
O3 P1 O2 113.5(5) . .
O1 P1 O2 106.7(5) . .
O3 P1 C1 108.3(5) . .
O1 P1 C1 104.8(5) . .
O2 P1 C1 104.2(5) . .
O3 P1 La1 140.2(4) . .
O1 P1 La1 52.7(4) . .
O2 P1 La1 54.1(3) . .
C1 P1 La1 111.5(4) . .
O8 P2 O6 116.9(5) . .
O8 P2 O7 115.1(5) . .
O6 P2 O7 106.6(5) . .
O8 P2 C8 108.9(5) . .
O6 P2 C8 102.7(5) . .
O7 P2 C8 105.3(6) . .
O8 P2 La2 141.8(4) . .
O6 P2 La2 52.5(4) . .
O7 P2 La2 54.4(3) . .
C8 P2 La2 109.2(4) . .
O12 P3 O13 113.5(5) . .
O12 P3 O11 114.8(5) . .
O13 P3 O11 105.9(5) . .
O12 P3 C15 106.6(5) . .
O13 P3 C15 109.4(5) . .
O11 P3 C15 106.3(5) . .
O12 P3 La3 121.4(4) . .
O13 P3 La3 53.8(4) . .
O11 P3 La3 53.8(3) . .
C15 P3 La3 132.0(4) . .
P1 O1 La1 99.3(5) . .
P1 O2 La2 147.5(5) . .
P1 O2 La1 97.5(4) . .
La2 O2 La1 113.8(4) . .
P1 O3 La3 132.8(5) . 2_556
C7 O4 La3 136.1(8) . 1_655
C7 O5 La2 125.0(8) . 2_656
P2 O6 La2 99.4(4) . .
P2 O7 La1 148.2(5) . .
P2 O7 La2 97.4(4) . .
La1 O7 La2 113.6(3) . .
P2 O8 La3 131.1(5) . .
C14 O9 La3 136.6(8) . 2_566
C14 O10 La1 126.7(8) . 2_566
P3 O11 La1 134.3(5) . .
P3 O11 La3 98.1(4) . .
La1 O11 La3 127.1(4) . .
P3 O12 La3 167.5(6) . 2_556
P3 O13 La2 136.1(5) . 2_556
P3 O13 La3 98.2(4) . .
La2 O13 La3 125.4(3) 2_556 .
C21 O14 H21A 117.2 . .
C22 O16 La2 93.3(8) . .
C22 O17 La2 97.5(8) . .
C29 O18 La1 94.3(8) . 1_656
C29 O19 La1 94.8(8) . 1_656
C30 O20 La2 93.2(8) . .
C30 O21 La2 93.5(8) . .
C37 O22 La1 92.5(7) . 2_666
C37 O23 La1 96.2(8) . 2_666
La3 O24 H24C 109.3 . .
La3 O24 H24D 109.0 . .
H24C O24 H24D 109.5 . .
H1WA O1W H1WB 109.5 . .
H2WA O2W H2WB 109.5 . .
H3WC O3W H3WB 109.8 . .
H4WA O4W H4WB 109.5 . .
H5WA O5W H5WB 109.5 . .
H6WA O6W H6WB 109.5 . .
H7WC O7W H7WB 109.8 . .
C2 N1 C6 111.8(9) . .
C2 N1 C1 111.0(9) . .
C6 N1 C1 111.5(9) . .
C2 N1 H3C 107.7 . .
C6 N1 H3C 107.1 . .
C1 N1 H3C 107.5 . .
C13 N2 C8 111.7(9) . .
C13 N2 C9 110.2(9) . .
C8 N2 C9 109.4(9) . .
C13 N2 H2C 108.6 . .
C8 N2 H2C 108.6 . .
C9 N2 H2C 108.3 . .
C20 N3 C15 112.7(10) . .
C20 N3 C16 108.7(10) . .
C15 N3 C16 111.9(9) . .
C20 N3 H1C 107.7 . .
C15 N3 H1C 108.0 . .
C16 N3 H1C 107.7 . .
N1 C1 P1 115.1(8) . .
N1 C1 H28A 108.5 . .
P1 C1 H28A 108.5 . .
N1 C1 H28B 108.5 . .
P1 C1 H28B 108.5 . .
H28A C1 H28B 107.5 . .
N1 C2 C3 111.1(10) . .
N1 C2 H30A 109.4 . .
C3 C2 H30A 109.4 . .
N1 C2 H30B 109.4 . .
C3 C2 H30B 109.4 . .
H30A C2 H30B 108.0 . .
C4 C3 C2 111.8(10) . .
C4 C3 H32A 109.2 . .
C2 C3 H32A 109.2 . .
C4 C3 H32B 109.2 . .
C2 C3 H32B 109.2 . .
H32A C3 H32B 107.9 . .
C7 C4 C3 112.5(10) . .
C7 C4 C5 112.9(9) . .
C3 C4 C5 110.2(10) . .
C7 C4 H33A 107.0 . .
C3 C4 H33A 107.0 . .
C5 C4 H33A 107.0 . .
C6 C5 C4 112.9(10) . .
C6 C5 H31A 109.0 . .
C4 C5 H31A 109.0 . .
C6 C5 H31B 109.0 . .
C4 C5 H31B 109.0 . .
H31A C5 H31B 107.8 . .
N1 C6 C5 111.1(10) . .
N1 C6 H29A 109.4 . .
C5 C6 H29A 109.4 . .
N1 C6 H29B 109.4 . .
C5 C6 H29B 109.4 . .
H29A C6 H29B 108.0 . .
O4 C7 O5 123.8(11) . .
O4 C7 C4 117.1(10) . .
O5 C7 C4 119.0(10) . .
N2 C8 P2 112.9(8) . .
N2 C8 H2A 109.0 . .
P2 C8 H2A 109.0 . .
N2 C8 H2B 109.0 . .
P2 C8 H2B 109.0 . .
H2A C8 H2B 107.8 . .
N2 C9 C10 110.8(10) . .
N2 C9 H4A 109.5 . .
C10 C9 H4A 109.5 . .
N2 C9 H4B 109.5 . .
C10 C9 H4B 109.5 . .
H4A C9 H4B 108.1 . .
C11 C10 C9 113.1(10) . .
C11 C10 H6A 109.0 . .
C9 C10 H6A 109.0 . .
C11 C10 H6B 109.0 . .
C9 C10 H6B 109.0 . .
H6A C10 H6B 107.8 . .
C10 C11 C12 111.7(9) . .
C10 C11 C14 113.4(10) . .
C12 C11 C14 111.4(10) . .
C10 C11 H7A 106.6 . .
C12 C11 H7A 106.6 . .
C14 C11 H7A 106.6 . .
C13 C12 C11 110.7(10) . .
C13 C12 H5A 109.5 . .
C11 C12 H5A 109.5 . .
C13 C12 H5B 109.5 . .
C11 C12 H5B 109.5 . .
H5A C12 H5B 108.1 . .
N2 C13 C12 111.2(9) . .
N2 C13 H3A 109.4 . .
C12 C13 H3A 109.4 . .
N2 C13 H3B 109.4 . .
C12 C13 H3B 109.4 . .
H3A C13 H3B 108.0 . .
O9 C14 O10 125.4(11) . .
O9 C14 C11 117.8(10) . .
O10 C14 C11 116.8(10) . .
N3 C15 P3 115.3(8) . .
N3 C15 H1A 108.5 . .
P3 C15 H1A 108.5 . .
N3 C15 H1B 108.5 . .
P3 C15 H1B 108.5 . .
H1A C15 H1B 107.5 . .
N3 C16 C17 111.3(12) . .
N3 C16 H23A 109.4 . .
C17 C16 H23A 109.4 . .
N3 C16 H23B 109.4 . .
C17 C16 H23B 109.4 . .
H23A C16 H23B 108.0 . .
C16 C17 C18 111.2(13) . .
C16 C17 H25A 109.4 . .
C18 C17 H25A 109.4 . .
C16 C17 H25B 109.4 . .
C18 C17 H25B 109.4 . .
H25A C17 H25B 108.0 . .
C19 C18 C21 113.8(15) . .
C19 C18 C17 110.6(13) . .
C21 C18 C17 109.5(14) . .
C19 C18 H27A 107.6 . .
C21 C18 H27A 107.6 . .
C17 C18 H27A 107.6 . .
C18 C19 C20 111.6(14) . .
C18 C19 H26A 109.3 . .
C20 C19 H26A 109.3 . .
C18 C19 H26B 109.3 . .
C20 C19 H26B 109.3 . .
H26A C19 H26B 108.0 . .
N3 C20 C19 109.9(12) . .
N3 C20 H24A 109.7 . .
C19 C20 H24A 109.7 . .
N3 C20 H24B 109.7 . .
C19 C20 H24B 109.7 . .
H24A C20 H24B 108.2 . .
O15 C21 O14 127.4(19) . .
O15 C21 C18 115.3(19) . .
O14 C21 C18 117.3(18) . .
O17 C22 O16 120.3(12) . .
O17 C22 C23 119.7(12) . .
O16 C22 C23 119.9(12) . .
O17 C22 La2 58.3(7) . .
O16 C22 La2 62.2(7) . .
C23 C22 La2 171.4(10) . .
C24 C23 C28 118.2(12) . .
C24 C23 C22 122.3(12) . .
C28 C23 C22 119.1(12) . .
C23 C24 C25 122.0(13) . .
C23 C24 H11A 119.0 . .
C25 C24 H11A 119.0 . .
C26 C25 C24 120.0(13) . .
C26 C25 H13A 120.0 . .
C24 C25 H13A 120.0 . .
C25 C26 C27 119.0(12) . .
C25 C26 C29 120.6(12) . .
C27 C26 C29 120.2(12) . .
C26 C27 C28 120.9(13) . .
C26 C27 H37A 119.6 . .
C28 C27 H37A 119.6 . .
C27 C28 C23 119.6(13) . .
C27 C28 H12A 120.2 . .
C23 C28 H12A 120.2 . .
O18 C29 O19 121.9(12) . .
O18 C29 C26 119.3(12) . .
O19 C29 C26 118.8(12) . .
O18 C29 La1 61.6(7) . 1_656
O19 C29 La1 60.5(7) . 1_656
C26 C29 La1 174.2(9) . 1_656
O21 C30 O20 122.3(12) . .
O21 C30 C31 119.7(12) . .
O20 C30 C31 118.0(11) . .
O21 C30 La2 61.6(7) . .
O20 C30 La2 61.3(7) . .
C31 C30 La2 173.5(9) . .
C36 C31 C32 118.8(11) . .
C36 C31 C30 119.7(11) . .
C32 C31 C30 121.3(11) . .
C33 C32 C31 119.2(12) . .
C33 C32 H18A 120.4 . .
C31 C32 H18A 120.4 . .
C34 C33 C32 122.5(12) . .
C34 C33 H19A 118.7 . .
C32 C33 H19A 118.7 . .
C33 C34 C35 117.9(11) . .
C33 C34 C37 122.6(12) . .
C35 C34 C37 119.5(12) . .
C36 C35 C34 121.2(12) . .
C36 C35 H22A 119.4 . .
C34 C35 H22A 119.4 . .
C35 C36 C31 120.0(12) . .
C35 C36 H35A 120.0 . .
C31 C36 H35A 120.0 . .
O23 C37 O22 121.2(11) . .
O23 C37 C34 119.8(11) . .
O22 C37 C34 119.0(11) . .
O23 C37 La1 59.0(6) . 2_666
O22 C37 La1 62.2(6) . 2_666
C34 C37 La1 177.1(9) . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O7 2.439(10) .
La1 O11 2.501(8) .
La1 O10 2.504(9) 2_566
La1 O23 2.553(9) 2_666
La1 O1 2.592(9) .
La1 O22 2.622(9) 2_666
La1 O2 2.627(8) .
La1 O19 2.630(10) 1_454
La1 O18 2.656(10) 1_454
La1 C37 2.960(12) 2_666
La1 C29 3.011(13) 1_454
La1 P1 3.214(3) .
La2 O2 2.426(10) .
La2 O13 2.503(8) 2_556
La2 O5 2.511(9) 2_656
La2 O20 2.570(9) .
La2 O6 2.574(9) .
La2 O21 2.579(9) .
La2 O17 2.584(10) .
La2 O7 2.623(8) .
La2 O16 2.667(10) .
La2 C30 2.926(12) .
La2 C22 3.010(12) .
La2 P2 3.200(3) .
La3 O12 2.402(8) 2_556
La3 O8 2.504(9) .
La3 O3 2.522(9) 2_556
La3 O4 2.536(9) 1_455
La3 O9 2.552(9) 2_566
La3 O24 2.566(11) .
La3 O11 2.636(9) .
La3 O13 2.638(9) .
La3 P3 3.234(3) .
P1 O3 1.506(9) .
P1 O1 1.527(9) .
P1 O2 1.540(10) .
P1 C1 1.817(12) .
P2 O8 1.503(9) .
P2 O6 1.526(9) .
P2 O7 1.528(10) .
P2 C8 1.832(11) .
P3 O12 1.497(9) .
P3 O13 1.532(9) .
P3 O11 1.539(9) .
P3 C15 1.845(12) .
O3 La3 2.522(9) 2_556
O4 C7 1.253(14) .
O4 La3 2.536(9) 1_655
O5 C7 1.262(14) .
O5 La2 2.511(9) 2_656
O9 C14 1.241(15) .
O9 La3 2.552(9) 2_566
O10 C14 1.279(14) .
O10 La1 2.504(9) 2_566
O12 La3 2.402(8) 2_556
O13 La2 2.503(8) 2_556
O14 C21 1.27(2) .
O14 H21A 0.8500 .
O15 C21 1.19(2) .
O16 C22 1.249(15) .
O17 C22 1.244(15) .
O18 C29 1.233(16) .
O18 La1 2.656(10) 1_656
O19 C29 1.264(16) .
O19 La1 2.630(10) 1_656
O20 C30 1.266(16) .
O21 C30 1.233(16) .
O22 C37 1.267(15) .
O22 La1 2.622(9) 2_666
O23 C37 1.249(15) .
O23 La1 2.553(9) 2_666
O24 H24C 0.8498 .
O24 H24D 0.8496 .
O1W H1WA 0.8501 .
O1W H1WB 0.8503 .
O2W H2WA 0.8503 .
O2W H2WB 0.8499 .
O3W H3WC 0.8499 .
O3W H3WB 0.8500 .
O4W H4WA 0.8501 .
O4W H4WB 0.8500 .
O5W H5WA 0.8500 .
O5W H5WB 0.8500 .
O6W H6WA 0.8500 .
O6W H6WB 0.8498 .
O7W H7WC 0.8500 .
O7W H7WB 0.8500 .
N1 C2 1.467(15) .
N1 C6 1.489(15) .
N1 C1 1.513(14) .
N1 H3C 0.8999 .
N2 C13 1.475(14) .
N2 C8 1.502(13) .
N2 C9 1.511(15) .
N2 H2C 0.9002 .
N3 C20 1.480(17) .
N3 C15 1.483(15) .
N3 C16 1.497(17) .
N3 H1C 0.8998 .
C1 H28A 0.9700 .
C1 H28B 0.9700 .
C2 C3 1.530(16) .
C2 H30A 0.9700 .
C2 H30B 0.9700 .
C3 C4 1.516(16) .
C3 H32A 0.9700 .
C3 H32B 0.9700 .
C4 C7 1.513(15) .
C4 C5 1.539(15) .
C4 H33A 0.9800 .
C5 C6 1.514(16) .
C5 H31A 0.9700 .
C5 H31B 0.9700 .
C6 H29A 0.9700 .
C6 H29B 0.9700 .
C8 H2A 0.9700 .
C8 H2B 0.9700 .
C9 C10 1.526(15) .
C9 H4A 0.9700 .
C9 H4B 0.9700 .
C10 C11 1.500(16) .
C10 H6A 0.9700 .
C10 H6B 0.9700 .
C11 C12 1.526(16) .
C11 C14 1.534(15) .
C11 H7A 0.9800 .
C12 C13 1.522(15) .
C12 H5A 0.9700 .
C12 H5B 0.9700 .
C13 H3A 0.9700 .
C13 H3B 0.9700 .
C15 H1A 0.9700 .
C15 H1B 0.9700 .
C16 C17 1.50(2) .
C16 H23A 0.9700 .
C16 H23B 0.9700 .
C17 C18 1.55(2) .
C17 H25A 0.9700 .
C17 H25B 0.9700 .
C18 C19 1.52(2) .
C18 C21 1.53(2) .
C18 H27A 0.9800 .
C19 C20 1.55(2) .
C19 H26A 0.9700 .
C19 H26B 0.9700 .
C20 H24A 0.9700 .
C20 H24B 0.9700 .
C22 C23 1.492(17) .
C23 C24 1.371(18) .
C23 C28 1.395(18) .
C24 C25 1.377(17) .
C24 H11A 0.9300 .
C25 C26 1.372(19) .
C25 H13A 0.9300 .
C26 C27 1.379(18) .
C26 C29 1.524(17) .
C27 C28 1.390(18) .
C27 H37A 0.9300 .
C28 H12A 0.9300 .
C29 La1 3.011(12) 1_656
C30 C31 1.482(16) .
C31 C36 1.392(17) .
C31 C32 1.421(17) .
C32 C33 1.386(17) .
C32 H18A 0.9300 .
C33 C34 1.367(18) .
C33 H19A 0.9300 .
C34 C35 1.410(17) .
C34 C37 1.473(16) .
C35 C36 1.389(17) .
C35 H22A 0.9300 .
C36 H35A 0.9300 .
C37 La1 2.960(12) 2_666
