#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:30:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179793 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/89/7008918.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_7008918
loop_
_publ_author_name
'Rohovec, Jan'
'Vojtíšek, Pavel'
'Hermann, Petr'
'Ludvík, Jiří'
'Lukeš, Ivan'
_publ_section_title
;
 Derivative of cyclen with three methylene(phenyl)phosphinic acid
 pendant arms. Synthesis and crystal structures of its lanthanide
 complexes
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              141
_journal_paper_doi               10.1039/a907018d
_journal_year                    2000
_chemical_formula_moiety
'[La(H2O)L]2*10H2O (!centrosymmetric dimer!) '
_chemical_formula_sum            'C30 H52 La N4 O12 P3'
_chemical_formula_weight         892.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Patterson + Fourier '
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.221(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2355(12)
_cell_length_b                   20.229(4)
_cell_length_c                   15.6591(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      13
_cell_volume                     3982.4(10)
_computing_cell_refinement       'CAD4 program packet'
_computing_data_collection       'CAD4 program packet'
_computing_data_reduction        'JANA-98 (Petricek, 1998)'
_computing_molecular_graphics    'PLATON-92 (Spek, 1992)'
_computing_publication_material  WORD
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'CAD4  (Enraf-Nonius) '
_diffrn_measurement_method       '.omege.-2.theta. '
_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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6270
_diffrn_reflns_theta_full        24.09
_diffrn_reflns_theta_max         24.09
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        7.8
_diffrn_standards_interval_time  '60 min '
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  --
_exptl_absorpt_correction_T_min  --
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_refine_diff_density_max         2.087
_refine_diff_density_min         -2.328
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.00060(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          9.846
_refine_ls_shift/su_mean         0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0827P)²+15.4985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                5496
_reflns_number_total             6254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907018d.txt
_cod_data_source_block           la4e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0827P)^2^+15.4985P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0827P)^2^+15.4985P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  (no. 14)'
_cod_database_code               7008918
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La La 0.66514(2) 0.613575(15) 0.03013(2) 0.03371(16) Uani 1 d . . .
P1 P 0.90720(13) 0.65895(9) 0.19591(11) 0.0470(4) Uani 1 d . . .
P2 P 0.56380(14) 0.77559(8) 0.05260(12) 0.0473(4) Uani 1 d . . .
P3 P 0.40192(11) 0.56239(7) -0.08258(10) 0.0349(3) Uani 1 d . . .
O11 O 0.8233(4) 0.6059(2) 0.1594(3) 0.0544(12) Uani 1 d . . .
O12 O 0.8964(4) 0.7022(3) 0.2690(3) 0.0627(13) Uani 1 d . . .
O21 O 0.6286(3) 0.7167(2) 0.0991(3) 0.0473(10) Uani 1 d . . .
O22 O 0.6149(4) 0.8420(2) 0.0784(4) 0.0643(13) Uani 1 d . . .
O31 O 0.4694(3) 0.61077(19) -0.0157(3) 0.0413(10) Uani 1 d . . .
O32 O 0.3697(3) 0.5007(2) -0.0448(3) 0.0413(9) Uani 1 d . . .
N1 N 0.8483(4) 0.6795(3) 0.0120(3) 0.0417(11) Uani 1 d . . .
N2 N 0.6239(4) 0.7230(2) -0.0859(3) 0.0420(11) Uani 1 d . . .
N3 N 0.5641(4) 0.5851(3) -0.1536(3) 0.0389(11) Uani 1 d . . .
N4 N 0.7889(4) 0.5413(3) -0.0532(4) 0.0435(12) Uani 1 d . . .
C1 C 0.8201(5) 0.7307(3) -0.0598(5) 0.0514(16) Uani 1 d . . .
H011 H 0.8124 0.7097 -0.1172 0.07(2) Uiso 1 calc R . .
H012 H 0.8777 0.7624 -0.0486 0.08(3) Uiso 1 calc R . .
C2 C 0.7186(5) 0.7669(3) -0.0653(5) 0.0513(16) Uani 1 d . . .
H021 H 0.7272 0.7890 -0.0085 0.07(2) Uiso 1 calc R . .
H022 H 0.7062 0.8006 -0.1115 0.049(18) Uiso 1 calc R . .
C3 C 0.5918(5) 0.7036(3) -0.1815(4) 0.0492(15) Uani 1 d . . .
H031 H 0.6550 0.6928 -0.1975 0.07(2) Uiso 1 calc R . .
H032 H 0.5576 0.7410 -0.2180 0.049(18) Uiso 1 calc R . .
C4 C 0.5172(5) 0.6455(3) -0.2032(4) 0.0465(15) Uani 1 d . . .
H041 H 0.4531 0.6567 -0.1889 0.041(16) Uiso 1 calc R . .
H042 H 0.4972 0.6367 -0.2672 0.08(3) Uiso 1 calc R . .
C5 C 0.6376(5) 0.5534(3) -0.1962(4) 0.0480(15) Uani 1 d . . .
H051 H 0.6764 0.5874 -0.2166 0.044(17) Uiso 1 calc R . .
H052 H 0.5965 0.5284 -0.2484 0.038(15) Uiso 1 calc R . .
C6 C 0.7157(5) 0.5079(3) -0.1320(4) 0.0488(16) Uani 1 d . . .
H061 H 0.6763 0.4745 -0.1112 0.053(19) Uiso 1 calc R . .
H062 H 0.7573 0.4854 -0.1643 0.042(16) Uiso 1 calc R . .
C7 C 0.8649(5) 0.5826(3) -0.0806(4) 0.0476(15) Uani 1 d . . .
H071 H 0.8272 0.6075 -0.1341 0.029(15) Uiso 1 calc R . .
H072 H 0.9164 0.5545 -0.0954 0.039(16) Uiso 1 calc R . .
C8 C 0.9226(5) 0.6301(4) -0.0065(5) 0.0482(15) Uani 1 d . . .
H081 H 0.9568 0.6054 0.0479 0.035(16) Uiso 1 calc R . .
H082 H 0.9775 0.6531 -0.0239 0.06(2) Uiso 1 calc R . .
C10 C 0.9010(5) 0.7107(3) 0.0998(5) 0.0512(16) Uani 1 d . . .
H101 H 0.8634 0.7511 0.1040 0.030(14) Uiso 1 calc R . .
H102 H 0.9729 0.7227 0.1024 0.054(19) Uiso 1 calc R . .
C11 C 1.0345(6) 0.6177(4) 0.2384(5) 0.0526(17) Uani 1 d . . .
C12 C 1.0378(6) 0.5504(4) 0.2544(5) 0.067(2) Uani 1 d . . .
H12 H 0.9758 0.5256 0.2346 0.05(2) Uiso 1 calc R . .
C13 C 1.1324(8) 0.5202(5) 0.2995(6) 0.086(3) Uani 1 d . . .
H13 H 1.1338 0.4749 0.3103 0.07(3) Uiso 1 calc R . .
C14 C 1.2241(8) 0.5560(7) 0.3285(6) 0.095(4) Uani 1 d . . .
H14 H 1.2874 0.5356 0.3610 0.08(3) Uiso 1 calc R . .
C15 C 1.2226(7) 0.6218(6) 0.3096(7) 0.086(3) Uani 1 d . . .
H15 H 1.2854 0.6460 0.3270 0.08(3) Uiso 1 calc R . .
C16 C 1.1290(6) 0.6520(5) 0.2652(6) 0.070(2) Uani 1 d . . .
H16 H 1.1289 0.6970 0.2527 0.06(2) Uiso 1 calc R . .
C20 C 0.5360(5) 0.7592(3) -0.0670(4) 0.0470(15) Uani 1 d . . .
H201 H 0.4712 0.7334 -0.0886 0.041(16) Uiso 1 calc R . .
H202 H 0.5245 0.8008 -0.0994 0.043(17) Uiso 1 calc R . .
C21 C 0.4364(6) 0.7767(4) 0.0710(5) 0.0583(19) Uani 1 d . . .
C22 C 0.4012(7) 0.7224(5) 0.1090(6) 0.070(2) Uani 1 d . . .
H22 H 0.4416 0.6839 0.1214 0.08(3) Uiso 1 calc R . .
C23 C 0.3068(8) 0.7261(7) 0.1278(7) 0.096(3) Uani 1 d . . .
H23 H 0.2840 0.6903 0.1543 0.11(4) Uiso 1 calc R . .
C24 C 0.2461(9) 0.7819(9) 0.1080(9) 0.119(5) Uani 1 d . . .
H24 H 0.1818 0.7837 0.1203 0.16(5) Uiso 1 calc R . .
C25 C 0.2789(8) 0.8352(7) 0.0702(8) 0.108(4) Uani 1 d . . .
H25 H 0.2375 0.8732 0.0575 0.10(3) Uiso 1 calc R . .
C26 C 0.3731(7) 0.8324(6) 0.0510(6) 0.083(3) Uani 1 d . . .
H26 H 0.3946 0.8685 0.0242 0.08(3) Uiso 1 calc R . .
C30 C 0.4780(5) 0.5378(3) -0.1559(4) 0.0409(13) Uani 1 d . . .
H301 H 0.5087 0.4945 -0.1379 0.035(15) Uiso 1 calc R . .
H302 H 0.4305 0.5344 -0.2171 0.030(14) Uiso 1 calc R . .
C31 C 0.2796(5) 0.6017(3) -0.1467(4) 0.0427(14) Uani 1 d . . .
C32 C 0.2444(6) 0.6570(4) -0.1114(6) 0.0609(19) Uani 1 d . . .
H32 H 0.2886 0.6780 -0.0605 0.07(2) Uiso 1 calc R . .
C33 C 0.1431(7) 0.6801(5) -0.1531(7) 0.083(3) Uani 1 d . . .
H33 H 0.1183 0.7160 -0.1282 0.044(17) Uiso 1 calc R . .
C34 C 0.0789(7) 0.6523(6) -0.2286(8) 0.094(4) Uani 1 d . . .
H34 H 0.0109 0.6689 -0.2555 0.10(3) Uiso 1 calc R . .
C35 C 0.1141(7) 0.5997(5) -0.2656(7) 0.080(3) Uani 1 d . . .
H35 H 0.0702 0.5810 -0.3185 0.14(5) Uiso 1 calc R . .
C36 C 0.2137(6) 0.5740(4) -0.2256(5) 0.064(2) Uani 1 d . . .
H36 H 0.2371 0.5380 -0.2514 0.05(2) Uiso 1 calc R . .
C40 C 0.8495(5) 0.4899(3) 0.0093(5) 0.0533(17) Uani 1 d . . .
H401 H 0.8012 0.4625 0.0281 0.08(3) Uiso 1 calc R . .
H402 H 0.8985 0.5107 0.0610 0.06(2) Uiso 1 calc R . .
H403 H 0.8882 0.4633 -0.0206 0.06(2) Uiso 1 calc R . .
O99 O 0.6239(6) 0.6077(3) 0.1958(5) 0.086(3) Uani 1.00(2) d . . .
O98 O 0.5707(15) 0.9551(7) -0.0222(13) 0.262(12) Uani 1.00(3) d . . .
O97 O 0.941(4) 0.6169(18) 0.426(2) 0.62(5) Uani 1.00(6) d . . .
O96 O 0.8062(5) 0.8315(3) 0.2219(4) 0.084(3) Uani 1.000(19) d . . .
OW1 O 0.7156(19) 0.5460(9) 0.3597(11) 0.246(14) Uani 0.82(4) d P . .
OW2 O 0.528(2) 0.0971(13) 0.205(2) 0.106(13) Uani 0.29(2) d P . .
QN N 0.7063 0.6322 -0.0687 0.050 Uiso 0.00 d P . .
QO O 0.6378 0.6081 0.0719 0.050 Uiso 0.00 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'
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
_geom_angle_publ_flag
QO La QN 171.53(3) . . ?
QO La O32 69.95(10) . 3_665 ?
QN La O32 113.50(10) . 3_665 ?
QO La O11 79.16(12) . . ?
QN La O11 108.17(12) . . ?
O32 La O11 89.99(14) 3_665 . ?
QO La O31 63.80(10) . . ?
QN La O31 108.77(10) . . ?
O32 La O31 77.76(13) 3_665 . ?
O11 La O31 142.96(16) . . ?
QO La O21 65.31(10) . . ?
QN La O21 110.29(10) . . ?
O32 La O21 135.08(14) 3_665 . ?
O11 La O21 85.68(16) . . ?
O31 La O21 79.31(14) . . ?
QO La N4 138.04(11) . . ?
QN La N4 48.95(11) . . ?
O32 La N4 72.43(15) 3_665 . ?
O11 La N4 82.96(16) . . ?
O31 La N4 124.53(14) . . ?
O21 La N4 150.27(15) . . ?
QO La N2 123.94(10) . . ?
QN La N2 48.74(10) . . ?
O32 La N2 145.42(14) 3_665 . ?
O11 La N2 122.33(15) . . ?
O31 La N2 81.68(14) . . ?
O21 La N2 65.88(14) . . ?
N4 La N2 97.69(15) . . ?
QO La O99 14.37(15) . . ?
QN La O99 168.73(13) . . ?
O32 La O99 76.78(16) 3_665 . ?
O11 La O99 65.94(19) . . ?
O31 La O99 77.21(18) . . ?
O21 La O99 60.69(16) . . ?
N4 La O99 135.79(18) . . ?
N2 La O99 125.09(17) . . ?
QO La N3 125.35(10) . . ?
QN La N3 49.75(10) . . ?
O32 La N3 81.73(14) 3_665 . ?
O11 La N3 148.07(16) . . ?
O31 La N3 65.09(14) . . ?
O21 La N3 121.54(14) . . ?
N4 La N3 65.14(15) . . ?
N2 La N3 64.38(15) . . ?
O99 La N3 139.72(18) . . ?
QO La N1 135.82(11) . . ?
QN La N1 48.30(10) . . ?
O32 La N1 131.19(14) 3_665 . ?
O11 La N1 64.83(15) . . ?
O31 La N1 146.01(14) . . ?
O21 La N1 86.41(15) . . ?
N4 La N1 63.89(15) . . ?
N2 La N1 64.33(15) . . ?
O99 La N1 121.73(18) . . ?
N3 La N1 98.04(14) . . ?
O12 P1 O11 118.1(3) . . ?
O12 P1 C11 107.0(3) . . ?
O11 P1 C11 107.4(3) . . ?
O12 P1 C10 108.1(3) . . ?
O11 P1 C10 104.9(3) . . ?
C11 P1 C10 111.5(3) . . ?
O22 P2 O21 115.8(3) . . ?
O22 P2 C21 108.2(3) . . ?
O21 P2 C21 110.5(3) . . ?
O22 P2 C20 111.6(3) . . ?
O21 P2 C20 104.7(3) . . ?
C21 P2 C20 105.6(3) . . ?
O32 P3 O31 116.5(2) . . ?
O32 P3 C31 105.7(3) . . ?
O31 P3 C31 109.6(3) . . ?
O32 P3 C30 107.7(3) . . ?
O31 P3 C30 107.0(3) . . ?
C31 P3 C30 110.3(3) . . ?
P1 O11 La 127.4(3) . . ?
P2 O21 La 127.8(2) . . ?
P3 O31 La 124.0(2) . . ?
P3 O32 La 159.0(3) . 3_665 ?
C10 N1 C1 110.0(5) . . ?
C10 N1 C8 108.6(5) . . ?
C1 N1 C8 110.1(5) . . ?
C10 N1 La 106.0(3) . . ?
C1 N1 La 112.3(4) . . ?
C8 N1 La 109.7(4) . . ?
C3 N2 C20 109.8(5) . . ?
C3 N2 C2 109.5(5) . . ?
C20 N2 C2 108.8(5) . . ?
C3 N2 La 112.5(4) . . ?
C20 N2 La 105.5(3) . . ?
C2 N2 La 110.5(4) . . ?
C4 N3 C30 109.2(5) . . ?
C4 N3 C5 110.3(5) . . ?
C30 N3 C5 108.5(5) . . ?
C4 N3 La 110.7(4) . . ?
C30 N3 La 105.8(3) . . ?
C5 N3 La 112.1(3) . . ?
C7 N4 C6 110.3(5) . . ?
C7 N4 C40 108.2(5) . . ?
C6 N4 C40 108.0(5) . . ?
C7 N4 La 113.1(4) . . ?
C6 N4 La 107.6(3) . . ?
C40 N4 La 109.5(4) . . ?
N1 C1 C2 112.9(5) . . ?
N1 C1 H011 109.0 . . ?
C2 C1 H011 109.0 . . ?
N1 C1 H012 109.0 . . ?
C2 C1 H012 109.0 . . ?
H011 C1 H012 107.8 . . ?
N2 C2 C1 113.4(5) . . ?
N2 C2 H021 108.9 . . ?
C1 C2 H021 108.9 . . ?
N2 C2 H022 108.9 . . ?
C1 C2 H022 108.9 . . ?
H021 C2 H022 107.7 . . ?
N2 C3 C4 113.4(5) . . ?
N2 C3 H031 108.9 . . ?
C4 C3 H031 108.9 . . ?
N2 C3 H032 108.9 . . ?
C4 C3 H032 108.9 . . ?
H031 C3 H032 107.7 . . ?
N3 C4 C3 113.0(5) . . ?
N3 C4 H041 109.0 . . ?
C3 C4 H041 109.0 . . ?
N3 C4 H042 109.0 . . ?
C3 C4 H042 109.0 . . ?
H041 C4 H042 107.8 . . ?
N3 C5 C6 111.8(5) . . ?
N3 C5 H051 109.2 . . ?
C6 C5 H051 109.2 . . ?
N3 C5 H052 109.2 . . ?
C6 C5 H052 109.2 . . ?
H051 C5 H052 107.9 . . ?
N4 C6 C5 114.3(5) . . ?
N4 C6 H061 108.7 . . ?
C5 C6 H061 108.7 . . ?
N4 C6 H062 108.7 . . ?
C5 C6 H062 108.7 . . ?
H061 C6 H062 107.6 . . ?
N4 C7 C8 111.3(5) . . ?
N4 C7 H071 109.4 . . ?
C8 C7 H071 109.4 . . ?
N4 C7 H072 109.4 . . ?
C8 C7 H072 109.4 . . ?
H071 C7 H072 108.0 . . ?
N1 C8 C7 111.6(5) . . ?
N1 C8 H081 109.3 . . ?
C7 C8 H081 109.3 . . ?
N1 C8 H082 109.3 . . ?
C7 C8 H082 109.3 . . ?
H081 C8 H082 108.0 . . ?
N1 C10 P1 114.4(4) . . ?
N1 C10 H101 108.7 . . ?
P1 C10 H101 108.7 . . ?
N1 C10 H102 108.7 . . ?
P1 C10 H102 108.7 . . ?
H101 C10 H102 107.6 . . ?
C16 C11 C12 117.9(8) . . ?
C16 C11 P1 122.1(6) . . ?
C12 C11 P1 119.6(6) . . ?
C13 C12 C11 120.3(9) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.5(10) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.7(9) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 120.0(9) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 121.5(9) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
N2 C20 P2 112.1(4) . . ?
N2 C20 H201 109.2 . . ?
P2 C20 H201 109.2 . . ?
N2 C20 H202 109.2 . . ?
P2 C20 H202 109.2 . . ?
H201 C20 H202 107.9 . . ?
C26 C21 C22 118.7(8) . . ?
C26 C21 P2 120.4(7) . . ?
C22 C21 P2 120.9(6) . . ?
C23 C22 C21 119.7(9) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 120.5(12) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.5(10) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.9(11) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 120.7(11) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
N3 C30 P3 112.5(4) . . ?
N3 C30 H301 109.1 . . ?
P3 C30 H301 109.1 . . ?
N3 C30 H302 109.1 . . ?
P3 C30 H302 109.1 . . ?
H301 C30 H302 107.8 . . ?
C36 C31 C32 118.9(6) . . ?
C36 C31 P3 121.5(5) . . ?
C32 C31 P3 119.2(5) . . ?
C33 C32 C31 118.8(8) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C34 C33 C32 121.9(9) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 119.7(8) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.6(9) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 119.9(9) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
N4 C40 H401 109.5 . . ?
N4 C40 H402 109.5 . . ?
H401 C40 H402 109.5 . . ?
N4 C40 H403 109.5 . . ?
H401 C40 H403 109.5 . . ?
H402 C40 H403 109.5 . . ?
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 QO 0.8485(3) . ?
La QN 1.8337(4) . ?
La O32 2.382(4) 3_665 ?
La O11 2.419(5) . ?
La O31 2.464(4) . ?
La O21 2.466(4) . ?
La N4 2.803(5) . ?
La N2 2.806(5) . ?
La O99 2.815(6) . ?
La N3 2.827(5) . ?
La N1 2.858(5) . ?
P1 O12 1.483(5) . ?
P1 O11 1.522(5) . ?
P1 C11 1.810(7) . ?
P1 C10 1.815(7) . ?
P2 O22 1.501(5) . ?
P2 O21 1.515(5) . ?
P2 C21 1.798(8) . ?
P2 C20 1.822(7) . ?
P3 O32 1.499(4) . ?
P3 O31 1.505(4) . ?
P3 C31 1.802(6) . ?
P3 C30 1.818(6) . ?
O32 La 2.382(4) 3_665 ?
N1 C10 1.474(8) . ?
N1 C1 1.486(8) . ?
N1 C8 1.493(8) . ?
N2 C3 1.476(8) . ?
N2 C20 1.481(8) . ?
N2 C2 1.487(8) . ?
N3 C4 1.477(8) . ?
N3 C30 1.479(8) . ?
N3 C5 1.486(7) . ?
N4 C7 1.472(8) . ?
N4 C6 1.474(8) . ?
N4 C40 1.480(8) . ?
C1 C2 1.509(9) . ?
C1 H011 0.9700 . ?
C1 H012 0.9700 . ?
C2 H021 0.9700 . ?
C2 H022 0.9700 . ?
C3 C4 1.503(9) . ?
C3 H031 0.9700 . ?
C3 H032 0.9700 . ?
C4 H041 0.9700 . ?
C4 H042 0.9700 . ?
C5 C6 1.509(9) . ?
C5 H051 0.9700 . ?
C5 H052 0.9700 . ?
C6 H061 0.9700 . ?
C6 H062 0.9700 . ?
C7 C8 1.516(9) . ?
C7 H071 0.9700 . ?
C7 H072 0.9700 . ?
C8 H081 0.9700 . ?
C8 H082 0.9700 . ?
C10 H101 0.9700 . ?
C10 H102 0.9700 . ?
C11 C16 1.377(10) . ?
C11 C12 1.381(11) . ?
C12 C13 1.373(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.364(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.361(13) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C20 H201 0.9700 . ?
C20 H202 0.9700 . ?
C21 C26 1.381(11) . ?
C21 C22 1.395(12) . ?
C22 C23 1.374(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.363(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.364(18) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(14) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C30 H301 0.9700 . ?
C30 H302 0.9700 . ?
C31 C36 1.389(10) . ?
C31 C32 1.391(10) . ?
C32 C33 1.376(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.345(15) . ?
C33 H33 0.9300 . ?
C34 C35 1.361(16) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(11) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C40 H401 0.9600 . ?
C40 H402 0.9600 . ?
C40 H403 0.9600 . ?
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
O12 P1 O11 La 94.5(4) . . . . ?
C11 P1 O11 La -144.6(3) . . . . ?
C10 P1 O11 La -25.9(4) . . . . ?
QO La O11 P1 -117.0(4) . . . . ?
QN La O11 P1 58.7(4) . . . . ?
O32 La O11 P1 173.5(4) 3_665 . . . ?
O31 La O11 P1 -117.2(3) . . . . ?
O21 La O11 P1 -51.3(4) . . . . ?
N4 La O11 P1 101.2(4) . . . . ?
N2 La O11 P1 6.5(4) . . . . ?
O99 La O11 P1 -111.0(4) . . . . ?
N3 La O11 P1 99.3(4) . . . . ?
N1 La O11 P1 36.8(3) . . . . ?
O22 P2 O21 La -131.9(3) . . . . ?
C21 P2 O21 La 104.7(4) . . . . ?
C20 P2 O21 La -8.5(4) . . . . ?
QO La O21 P2 -125.4(3) . . . . ?
QN La O21 P2 46.7(3) . . . . ?
O32 La O21 P2 -119.8(3) 3_665 . . . ?
O11 La O21 P2 154.5(3) . . . . ?
O31 La O21 P2 -59.5(3) . . . . ?
N4 La O21 P2 86.9(4) . . . . ?
N2 La O21 P2 26.1(3) . . . . ?
O99 La O21 P2 -140.7(4) . . . . ?
N3 La O21 P2 -7.7(4) . . . . ?
N1 La O21 P2 89.5(3) . . . . ?
O32 P3 O31 La 94.4(3) . . . . ?
C31 P3 O31 La -145.6(3) . . . . ?
C30 P3 O31 La -26.1(4) . . . . ?
QO La O31 P3 -122.1(3) . . . . ?
QN La O31 P3 62.3(3) . . . . ?
O32 La O31 P3 -48.6(3) 3_665 . . . ?
O11 La O31 P3 -121.9(3) . . . . ?
O21 La O31 P3 170.3(3) . . . . ?
N4 La O31 P3 9.8(4) . . . . ?
N2 La O31 P3 103.4(3) . . . . ?
O99 La O31 P3 -127.6(3) . . . . ?
N3 La O31 P3 37.9(3) . . . . ?
N1 La O31 P3 103.5(3) . . . . ?
O31 P3 O32 La -137.7(6) . . . 3_665 ?
C31 P3 O32 La 100.3(7) . . . 3_665 ?
C30 P3 O32 La -17.6(7) . . . 3_665 ?
QO La N1 C10 -1.1(5) . . . . ?
QN La N1 C10 168.6(4) . . . . ?
O32 La N1 C10 -105.4(4) 3_665 . . . ?
O11 La N1 C10 -39.7(4) . . . . ?
O31 La N1 C10 112.0(4) . . . . ?
O21 La N1 C10 47.2(4) . . . . ?
N4 La N1 C10 -134.3(4) . . . . ?
N2 La N1 C10 112.1(4) . . . . ?
O99 La N1 C10 -4.8(5) . . . . ?
N3 La N1 C10 168.5(4) . . . . ?
QO La N1 C1 -121.3(4) . . . . ?
QN La N1 C1 48.5(4) . . . . ?
O32 La N1 C1 134.4(4) 3_665 . . . ?
O11 La N1 C1 -159.9(5) . . . . ?
O31 La N1 C1 -8.1(5) . . . . ?
O21 La N1 C1 -73.0(4) . . . . ?
N4 La N1 C1 105.6(4) . . . . ?
N2 La N1 C1 -8.1(4) . . . . ?
O99 La N1 C1 -125.0(4) . . . . ?
N3 La N1 C1 48.4(4) . . . . ?
QO La N1 C8 115.9(4) . . . . ?
QN La N1 C8 -74.4(4) . . . . ?
O32 La N1 C8 11.6(5) 3_665 . . . ?
O11 La N1 C8 77.3(4) . . . . ?
O31 La N1 C8 -131.0(4) . . . . ?
O21 La N1 C8 164.2(4) . . . . ?
N4 La N1 C8 -17.3(4) . . . . ?
N2 La N1 C8 -130.9(4) . . . . ?
O99 La N1 C8 112.2(4) . . . . ?
N3 La N1 C8 -74.4(4) . . . . ?
QO La N2 C3 -128.5(4) . . . . ?
QN La N2 C3 46.1(3) . . . . ?
O32 La N2 C3 -24.2(5) 3_665 . . . ?
O11 La N2 C3 132.4(4) . . . . ?
O31 La N2 C3 -78.0(4) . . . . ?
O21 La N2 C3 -160.0(4) . . . . ?
N4 La N2 C3 45.9(4) . . . . ?
O99 La N2 C3 -145.9(4) . . . . ?
N3 La N2 C3 -11.8(4) . . . . ?
N1 La N2 C3 102.0(4) . . . . ?
QO La N2 C20 -8.8(4) . . . . ?
QN La N2 C20 165.8(4) . . . . ?
O32 La N2 C20 95.6(4) 3_665 . . . ?
O11 La N2 C20 -107.9(4) . . . . ?
O31 La N2 C20 41.7(4) . . . . ?
O21 La N2 C20 -40.3(4) . . . . ?
N4 La N2 C20 165.6(4) . . . . ?
O99 La N2 C20 -26.2(4) . . . . ?
N3 La N2 C20 108.0(4) . . . . ?
N1 La N2 C20 -138.3(4) . . . . ?
QO La N2 C2 108.7(4) . . . . ?
QN La N2 C2 -76.7(4) . . . . ?
O32 La N2 C2 -147.0(4) 3_665 . . . ?
O11 La N2 C2 9.6(5) . . . . ?
O31 La N2 C2 159.2(4) . . . . ?
O21 La N2 C2 77.2(4) . . . . ?
N4 La N2 C2 -76.9(4) . . . . ?
O99 La N2 C2 91.3(4) . . . . ?
N3 La N2 C2 -134.5(4) . . . . ?
N1 La N2 C2 -20.8(4) . . . . ?
QO La N3 C4 97.4(4) . . . . ?
QN La N3 C4 -73.8(4) . . . . ?
O32 La N3 C4 155.6(4) 3_665 . . . ?
O11 La N3 C4 -127.9(4) . . . . ?
O31 La N3 C4 75.3(4) . . . . ?
O21 La N3 C4 17.0(4) . . . . ?
N4 La N3 C4 -130.0(4) . . . . ?
N2 La N3 C4 -17.3(3) . . . . ?
O99 La N3 C4 97.5(4) . . . . ?
N1 La N3 C4 -73.8(4) . . . . ?
QO La N3 C30 -20.8(4) . . . . ?
QN La N3 C30 168.0(4) . . . . ?
O32 La N3 C30 37.4(3) 3_665 . . . ?
O11 La N3 C30 113.9(4) . . . . ?
O31 La N3 C30 -42.9(3) . . . . ?
O21 La N3 C30 -101.3(4) . . . . ?
N4 La N3 C30 111.8(4) . . . . ?
N2 La N3 C30 -135.5(4) . . . . ?
O99 La N3 C30 -20.7(5) . . . . ?
N1 La N3 C30 168.0(3) . . . . ?
QO La N3 C5 -138.9(4) . . . . ?
QN La N3 C5 49.9(4) . . . . ?
O32 La N3 C5 -80.8(4) 3_665 . . . ?
O11 La N3 C5 -4.3(6) . . . . ?
O31 La N3 C5 -161.0(4) . . . . ?
O21 La N3 C5 140.6(4) . . . . ?
N4 La N3 C5 -6.4(4) . . . . ?
N2 La N3 C5 106.3(4) . . . . ?
O99 La N3 C5 -138.8(4) . . . . ?
N1 La N3 C5 49.9(4) . . . . ?
QO La N4 C7 -144.9(3) . . . . ?
QN La N4 C7 41.9(4) . . . . ?
O32 La N4 C7 -172.0(4) 3_665 . . . ?
O11 La N4 C7 -79.7(4) . . . . ?
O31 La N4 C7 127.2(4) . . . . ?
O21 La N4 C7 -11.4(6) . . . . ?
N2 La N4 C7 42.1(4) . . . . ?
O99 La N4 C7 -124.0(4) . . . . ?
N3 La N4 C7 99.1(4) . . . . ?
N1 La N4 C7 -14.4(4) . . . . ?
QO La N4 C6 93.1(4) . . . . ?
QN La N4 C6 -80.2(4) . . . . ?
O32 La N4 C6 66.0(4) 3_665 . . . ?
O11 La N4 C6 158.2(4) . . . . ?
O31 La N4 C6 5.2(5) . . . . ?
O21 La N4 C6 -133.5(4) . . . . ?
N2 La N4 C6 -80.0(4) . . . . ?
O99 La N4 C6 113.9(4) . . . . ?
N3 La N4 C6 -22.9(4) . . . . ?
N1 La N4 C6 -136.4(4) . . . . ?
QO La N4 C40 -24.1(5) . . . . ?
QN La N4 C40 162.7(5) . . . . ?
O32 La N4 C40 -51.2(4) 3_665 . . . ?
O11 La N4 C40 41.0(4) . . . . ?
O31 La N4 C40 -112.0(4) . . . . ?
O21 La N4 C40 109.4(5) . . . . ?
N2 La N4 C40 162.8(4) . . . . ?
O99 La N4 C40 -3.2(5) . . . . ?
N3 La N4 C40 -140.1(5) . . . . ?
N1 La N4 C40 106.4(4) . . . . ?
C10 N1 C1 C2 -81.1(7) . . . . ?
C8 N1 C1 C2 159.3(6) . . . . ?
La N1 C1 C2 36.7(7) . . . . ?
C3 N2 C2 C1 -74.2(7) . . . . ?
C20 N2 C2 C1 165.7(6) . . . . ?
La N2 C2 C1 50.3(6) . . . . ?
N1 C1 C2 N2 -60.9(8) . . . . ?
C20 N2 C3 C4 -76.4(7) . . . . ?
C2 N2 C3 C4 164.2(5) . . . . ?
La N2 C3 C4 40.8(6) . . . . ?
C30 N3 C4 C3 162.3(5) . . . . ?
C5 N3 C4 C3 -78.5(6) . . . . ?
La N3 C4 C3 46.2(6) . . . . ?
N2 C3 C4 N3 -61.0(7) . . . . ?
C4 N3 C5 C6 159.2(5) . . . . ?
C30 N3 C5 C6 -81.2(6) . . . . ?
La N3 C5 C6 35.3(6) . . . . ?
C7 N4 C6 C5 -69.8(6) . . . . ?
C40 N4 C6 C5 172.1(5) . . . . ?
La N4 C6 C5 54.0(6) . . . . ?
N3 C5 C6 N4 -63.6(7) . . . . ?
C6 N4 C7 C8 166.0(5) . . . . ?
C40 N4 C7 C8 -76.1(7) . . . . ?
La N4 C7 C8 45.4(6) . . . . ?
C10 N1 C8 C7 163.6(5) . . . . ?
C1 N1 C8 C7 -76.0(7) . . . . ?
La N1 C8 C7 48.2(6) . . . . ?
N4 C7 C8 N1 -65.3(7) . . . . ?
C1 N1 C10 P1 164.1(4) . . . . ?
C8 N1 C10 P1 -75.4(6) . . . . ?
La N1 C10 P1 42.4(5) . . . . ?
O12 P1 C10 N1 -145.3(5) . . . . ?
O11 P1 C10 N1 -18.5(5) . . . . ?
C11 P1 C10 N1 97.4(5) . . . . ?
O12 P1 C11 C16 -61.1(7) . . . . ?
O11 P1 C11 C16 171.2(6) . . . . ?
C10 P1 C11 C16 56.8(7) . . . . ?
O12 P1 C11 C12 111.3(6) . . . . ?
O11 P1 C11 C12 -16.4(7) . . . . ?
C10 P1 C11 C12 -130.8(6) . . . . ?
C16 C11 C12 C13 3.0(12) . . . . ?
P1 C11 C12 C13 -169.8(7) . . . . ?
C11 C12 C13 C14 -0.4(14) . . . . ?
C12 C13 C14 C15 -2.5(15) . . . . ?
C13 C14 C15 C16 2.7(15) . . . . ?
C14 C15 C16 C11 -0.1(14) . . . . ?
C12 C11 C16 C15 -2.8(12) . . . . ?
P1 C11 C16 C15 169.8(7) . . . . ?
C3 N2 C20 P2 172.8(4) . . . . ?
C2 N2 C20 P2 -67.3(6) . . . . ?
La N2 C20 P2 51.3(4) . . . . ?
O22 P2 C20 N2 92.8(5) . . . . ?
O21 P2 C20 N2 -33.2(5) . . . . ?
C21 P2 C20 N2 -149.9(5) . . . . ?
O22 P2 C21 C26 38.9(7) . . . . ?
O21 P2 C21 C26 166.6(6) . . . . ?
C20 P2 C21 C26 -80.7(7) . . . . ?
O22 P2 C21 C22 -138.5(6) . . . . ?
O21 P2 C21 C22 -10.8(7) . . . . ?
C20 P2 C21 C22 101.8(6) . . . . ?
C26 C21 C22 C23 -1.8(12) . . . . ?
P2 C21 C22 C23 175.7(7) . . . . ?
C21 C22 C23 C24 1.4(15) . . . . ?
C22 C23 C24 C25 -0.9(19) . . . . ?
C23 C24 C25 C26 0.8(19) . . . . ?
C24 C25 C26 C21 -1.2(17) . . . . ?
C22 C21 C26 C25 1.7(13) . . . . ?
P2 C21 C26 C25 -175.8(8) . . . . ?
C4 N3 C30 P3 -73.7(5) . . . . ?
C5 N3 C30 P3 166.0(4) . . . . ?
La N3 C30 P3 45.5(4) . . . . ?
O32 P3 C30 N3 -145.4(4) . . . . ?
O31 P3 C30 N3 -19.4(5) . . . . ?
C31 P3 C30 N3 99.7(4) . . . . ?
O32 P3 C31 C36 -68.3(6) . . . . ?
O31 P3 C31 C36 165.4(6) . . . . ?
C30 P3 C31 C36 47.9(7) . . . . ?
O32 P3 C31 C32 104.4(6) . . . . ?
O31 P3 C31 C32 -22.0(6) . . . . ?
C30 P3 C31 C32 -139.5(5) . . . . ?
C36 C31 C32 C33 3.6(11) . . . . ?
P3 C31 C32 C33 -169.2(6) . . . . ?
C31 C32 C33 C34 -2.6(13) . . . . ?
C32 C33 C34 C35 0.1(15) . . . . ?
C33 C34 C35 C36 1.2(15) . . . . ?
C34 C35 C36 C31 0.0(14) . . . . ?
C32 C31 C36 C35 -2.4(11) . . . . ?
P3 C31 C36 C35 170.3(7) . . . . ?
