# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2014

#\#CIF_1.1
 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2013-08-14 at 09:29:12
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.4
#  Request file    : c:\wingx\files\archive.reqdat
#  CIF files read  : ccg_mr_c1_0m
 
#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#
 
data_global
_publ_requested_journal          'Chemical Science'

#------------------ AUTHOR DETAILS -------------------------------------------#

# Name and address of author for correspondence

_publ_contact_author_name        'Gatto, C.C.'
_publ_contact_author_address     
;Institute of Chemistry
LASIC - Laboratorio de Síntese Inorgânica e Cristalografia
University of Brasília - UnB
70904-970
Brasília - DF
Brazil
;
_publ_contact_author_email       ccgatto@unb.br
_publ_contact_author_phone       55(61)31073872
_publ_contact_author_fax         55(61)31073900
loop_
_publ_author_name
_publ_author_address
'Gatto, C.C.'
;Institute of Chemistry
LASIC - Laboratorio de Síntese Inorgânica e Cristalografia
University of Brasília - UnB
70904-970
Brasília - DF
Brazil
;
'Rodrigues, M.O.'
;Institute of Chemistry
University of Brasília - UnB
70904-970
Brasília - DF
Brazil
;

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2013-08-14
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record             ?


# Insert blank lines between references

_publ_section_references         
;
Blessing, R. H. (1995) Acta Cryst., A51, 33-38.
 
Blessing, R. H. (1987) Cryst. Rev. 1, 3-58.
 
Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397.
 
Bruker (2007) APEX2 (Version 2.1-4), SAINT (version 7.34A), SADABS
(version 2007/4), BrukerAXS Inc, Madison, Wisconsin, USA.
 
Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97, 1354-1358.
 
Flack H. D. & Bernardinelli, G. (71999). Acta Cryst. A55, 908-915.
 
Flack H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148.
 
Lehman, M. S. and Larsen, F. K. (1974) Acta. Cryst. A30, 580
 
LePage, Y. (1987). J. Appl. Cryst. 20, 264-269.
 
North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968) Acta Cryst,
 A24, 351-359
 
Streltsov, V. A. & Zavodnik, V. E. (1989) Sov. Phys. Crystallogr.
 34, 824-828
 
Streltsov, V. A. & Zavodnik, V. E. (1990) Sov. Phys. Crystallogr.
 35, 281.
 
ABSCOR: Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.
 
APEX, APEX2, SMART, SAINT, SAINT-Plus: Bruker (2007). Program name(s).
Bruker AXS Inc., Madison, Wisconsin, USA.
[Older versions (pre-1997) should refer to Siemens Analytical X-ray
Instruments Inc. instead of Bruker AXS.]
 
CAD-4 Software: Enraf-Nonius (1989). CAD-4 Software (or CAD-4 EXPRESS).
Enraf-Nonius, Delft, The Netherlands.
 
Cambridge Structural Database: Allen, F. R. (2002). Acta Cryst. B58, 380-388.
 
CAMERON: Watkin, D. J., Prout, C. K. & Pearce, L. J. (1996). CAMERON.
Chemical Crystallography Laboratory, Oxford, England.
 
CrysAlis CCD, CrysAlis RED and associated programs: Oxford Diffraction (2006).
Program name(s). Oxford Diffraction Ltd, Abingdon, England.
 
CRYSTALS: Betteridge, P. W., Carruthers, J. R., Cooper, R. I., Prout, K. &
Watkin, D. J. (2003). J. Appl. Cryst. 36, 1487.
 
COLLECT: Nonius [or Hooft, R. W. W.] (1998). COLLECT. Nonius BV, Delft,
The Netherlands.
 
DENZO/SCALEPACK:  Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology,
Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr
& R. M. Sweet, pp. 307-326. New York: Academic Press.
 
DIAMOND: Brandenburg, K. [or Brandenburg, K. & Putz, H., or Brandenburg, K.
& Berndt, M.] (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany.
 
DIF4 and REDU4: Stoe & Cie (1991). Program name(s). Stoe & Cie, Darmstadt,
Germany.
 
DIFABS: Walker, N. &  Stuart, D. (1983). Acta Cryst., A39, 158 - 166.
 
DIRAX: Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92-96.
 
DIRDIF99: Beurskens, P.T., Beurskens, G., de Gelder, R., Garciía-Granda,
S., Gould, R.O., Israel, R. & Smits, J.M.M. (1999) The DIRDIF-99 program
system, Technical Report of the Crystallography Laboratory, University of
Nijmegen, The Netherlands.
 
enCIFer: Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler,
M. (2004). J. Appl. Cryst. 37, 335-338.
 
EVALCCD: Duisenberg, A. J. M., Kroon-Batenburg, L. M. J. & Schreurs,
A. M. M. (2003). J. Appl. Cryst. 36, 220-229.
 
JANA2000: Petricek, V. & Dusek, M. (2000). JANA2000. Institute of Physics,
Czech Academy of Sciences, Prague, Czech Republic.
 
Mercury: Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields,
G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst.
39, 453-457.
 
Mogul: Bruno, I. J., Cole, J. C., Kessler, M., Luo, J., Motherwell,
W. D. S., Purkis, L. H., Smith, B. R., Taylor, R., Cooper, R. I., Harris,
S. E. & Orpen, A. G. (2004). J. Chem. Inf. Comput. Sci. 44, 2133-2144.
 
ORTEPII: Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge
National Laboratory, Tennessee, USA.
 
ORTEPIII:  Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII.
Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA.
 
ORTEP-3: Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
 
PARST: Nardelli, M. (1995). J. Appl. Cryst. 28, 659.
 
PLATON: Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.
 
PROCESS: Rigaku (1996). PROCESS. Rigaku Corporation, Tokyo, Japan.
 
PROCESS-AUTO: Rigaku (1998). PROCESS-AUTO. Rigaku Corporation, Tokyo, Japan.
 
publCIF: Westrip, S. P. (2008). publCIF. In preparation.
 
SADABS, TWINABS: Bruker (2001). Program name. Bruker AXS Inc., Madison,
Wisconsin, USA. or Sheldrick, G. M. (1996). Program name. University of
Gottingen, Germany.
 
SHELX Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
 
SIR92: Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla,
M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.
 
SIR97: Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L.,
Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. &
Spagna, R. (1999). J. Appl. Cryst. 32, 115-119.
 
SIR2002: Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L.,
Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103.
 
SUPERFLIP Palatinus, L. & Chapuis, G. (2007) J. Appl. Cryst. 40, 786-790.
 
TEXSAN: Molecular Structure Corporation & Rigaku (2000). TEXSAN. MSC,
The Woodlands, Texas, USA, and Rigaku Corporation, Tokyo, Japan.
 
WinGX: Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
 
X-AREA, X-RED, X-RED32, X-SHAPE:  Stoe & Cie (2002). Program name(s).
Stoe & Cie GmbH, Darmstadt, Germany.
 
XCAD4: Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.
 
XSCANS: Siemens (1994). XSCANS. Siemens Analytical X-ray Instruments Inc.,
Madison, Wisconsin, USA.
 
;

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#
 
data_ccg_mr_c1_0m
 
_audit_creation_date                    2013-08-14T09:29:12-00:00
_audit_creation_method                  'WinGX routine CIF_UPDATE'
_audit_conform_dict_name                cif_core.dic
_audit_conform_dict_version             2.4
_audit_conform_dict_location            ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category                FM
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 ?
;
_chemical_name_common                   'C15 H18 La2 N6 O18'
_chemical_formula_moiety                'C15 H18 La2 N6 O18'
_chemical_formula_sum                   'C15 H18 La2 N6 O18'
_chemical_formula_weight                848.17
_chemical_absolute_configuration        unk
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  Monoclinic
_symmetry_space_group_name_H-M          Cc
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'
 
_cell_length_a                          15.8154(2)
_cell_length_b                          8.89220(10)
_cell_length_c                          18.4302(2)
_cell_angle_alpha                       90
_cell_angle_beta                        98.3930(10)
_cell_angle_gamma                       90
_cell_volume                            2564.15(5)
_cell_formula_units_Z                   4
_cell_measurement_temperature           296(2)
_cell_measurement_reflns_used           7037
_cell_measurement_theta_min             2.234
_cell_measurement_theta_max             29.795
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              block
_exptl_crystal_colour                   colourless
_exptl_crystal_size_max                 0.238
_exptl_crystal_size_mid                 0.172
_exptl_crystal_size_min                 0.138
_exptl_crystal_density_diffrn           2.197
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1632
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           3.383
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_correction_T_min         0.6631 
_exptl_absorpt_correction_T_max         0.7461 
_exptl_absorpt_process_details          'SADABS V2008/1 (Bruker AXS)'
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_ambient_temperature             296(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_measurement_device_type         'Bruker APEX-II CCD'
_diffrn_measurement_method              'φ and ω scans'
_diffrn_reflns_av_R_equivalents         0.038
_diffrn_reflns_av_unetI/netI            0.0508
_diffrn_reflns_number                   19493
_diffrn_reflns_limit_h_min              -22
_diffrn_reflns_limit_h_max              22
_diffrn_reflns_limit_k_min              -11
_diffrn_reflns_limit_k_max              12
_diffrn_reflns_limit_l_min              -26
_diffrn_reflns_limit_l_max              26
_diffrn_reflns_theta_min                2.23
_diffrn_reflns_theta_max                30.63
_diffrn_reflns_theta_full               30.63
_diffrn_measured_fraction_theta_full
                                        0.999
_diffrn_measured_fraction_theta_max
                                        0.999
_reflns_number_total                    7448
_reflns_number_gt                       7174
_reflns_threshold_expression            >2sigma(I)
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_data_collection              'SAINT V7.68A (Bruker AXS, 2009)'
_computing_cell_refinement              'APEX2 v2011.2-3 (Bruker AXS, 2009)'
_computing_data_reduction               'SAINT/SADABS (Bruker AXS, 2009)'
_computing_structure_solution           'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics           'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material         'SHELXTL (Sheldrick, 2008)'
 
#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#
 
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0191P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_number_reflns                7448
_refine_ls_number_parameters            378
_refine_ls_number_restraints            2
_refine_ls_R_factor_all                 0.0292
_refine_ls_R_factor_gt                  0.0271
_refine_ls_wR_factor_ref                0.055
_refine_ls_wR_factor_gt                 0.0538
_refine_ls_goodness_of_fit_ref          1.029
_refine_ls_restrained_S_all             1.028
_refine_ls_shift/su_max                 0.002
_refine_ls_shift/su_mean                0
_refine_ls_abs_structure_details
                                    'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack          -0.002(11)
_refine_diff_density_max                1.136
_refine_diff_density_min                -0.68
_refine_diff_density_rms                0.133
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
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 0 '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 0.006 '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_
    _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 0.450334(12) 0.05101(3) 0.640807(11) 0.00851(5) Uani 1 1 d . . .
La2 La 0.542337(12) 0.09148(3) 0.857802(10) 0.01125(5) Uani 1 1 d . . .
N5 N 0.2685(2) -0.1354(4) 0.71728(18) 0.0213(9) Uani 1 1 d . . .
H5 H 0.2875 -0.1171 0.7625 0.026 Uiso 1 1 calc R . .
O18 O 0.8115(2) 0.1956(5) 0.93306(19) 0.0431(10) Uani 1 1 d . . .
O9 O 0.57701(19) 0.1525(4) 0.72282(16) 0.0224(7) Uani 1 1 d . . .
N2 N 0.2629(2) 0.2862(4) 0.57562(18) 0.0183(8) Uani 1 1 d . . .
H2 H 0.2672 0.2721 0.5301 0.022 Uiso 1 1 calc R . .
O4 O 0.6227(2) 0.1333(4) 0.98003(16) 0.0252(7) Uani 1 1 d . . .
O5 O 0.4898(2) -0.1086(3) 0.76111(15) 0.0204(7) Uani 1 1 d . . .
O3 O 0.56367(19) -0.0236(4) 0.56937(16) 0.0199(6) Uani 1 1 d . . .
O8 O 0.4820(2) 0.2619(3) 0.56256(16) 0.0186(6) Uani 1 1 d . . .
O11 O 0.35216(19) -0.0288(4) 0.52954(15) 0.0191(7) Uani 1 1 d . . .
N6 N 0.3038(2) -0.0842(4) 0.6611(2) 0.0218(8) Uani 1 1 d . . .
O1 O 0.41353(19) 0.1801(3) 0.76083(15) 0.0178(6) Uani 1 1 d . . .
O2 O 0.3228(2) 0.3076(4) 0.82083(17) 0.0284(8) Uani 1 1 d . . .
C2 C 0.2915(3) 0.2875(5) 0.6923(2) 0.0167(9) Uani 1 1 d . . .
N1 N 0.3230(2) 0.2472(4) 0.63080(19) 0.0187(8) Uani 1 1 d . . .
C5 C 0.6211(3) 0.0990(5) 1.0450(2) 0.0153(8) Uani 1 1 d . . .
O16 O 0.43071(18) 0.1900(4) 0.93321(16) 0.0195(6) Uani 1 1 d . . .
N4 N 0.4666(3) -0.3396(4) 0.57448(19) 0.0216(8) Uani 1 1 d . . .
H4 H 0.4578 -0.312 0.5293 0.026 Uiso 1 1 calc R . .
O7 O 0.4708(3) 0.4374(4) 0.47613(17) 0.0338(9) Uani 1 1 d . . .
C15 C 0.2834(3) -0.1081(6) 0.5277(2) 0.0219(10) Uani 1 1 d . . .
C14 C 0.2570(3) -0.1402(5) 0.6008(2) 0.0189(9) Uani 1 1 d . . .
O12 O 0.2412(2) -0.1574(5) 0.47173(18) 0.0446(11) Uani 1 1 d . . .
C11 C 0.6501(3) 0.2057(5) 0.7467(2) 0.0180(9) Uani 1 1 d . . .
O10 O 0.6800(2) 0.1994(5) 0.81315(18) 0.0374(10) Uani 1 1 d . . .
C12 C 0.6978(3) 0.2787(5) 0.6938(2) 0.0192(9) Uani 1 1 d . . .
C13 C 0.1894(3) -0.2260(5) 0.6186(2) 0.0212(9) Uani 1 1 d . . .
C1 C 0.3456(3) 0.2583(5) 0.7639(2) 0.0170(8) Uani 1 1 d . . .
C4 C 0.6949(3) 0.1498(5) 1.0993(2) 0.0171(9) Uani 1 1 d . . .
C3 C 0.7112(3) 0.1463(6) 1.1747(2) 0.0201(9) Uani 1 1 d . . .
H3 H 0.6764 0.1082 1.2068 0.024 Uiso 1 1 calc R . .
O14 O 0.6682(2) -0.1031(4) 0.8689(2) 0.0416(10) Uani 1 1 d . . .
H14A H 0.7076 -0.1074 0.9115 0.05 Uiso 1 1 calc R . .
H14B H 0.6735 -0.1677 0.8301 0.05 Uiso 1 1 calc R . .
C6 C 0.4920(3) -0.2534(5) 0.7630(2) 0.0220(10) Uani 1 1 d . . .
O6 O 0.5001(4) -0.3310(4) 0.81872(19) 0.0606(15) Uani 1 1 d . . .
C7 C 0.4837(3) -0.3312(5) 0.6905(2) 0.0177(9) Uani 1 1 d . . .
C8 C 0.4901(3) -0.4804(5) 0.6722(2) 0.0212(9) Uani 1 1 d . . .
C9 C 0.4795(3) -0.4829(5) 0.5965(2) 0.0184(8) Uani 1 1 d . . .
N3 N 0.4688(3) -0.2461(4) 0.6303(2) 0.0198(8) Uani 1 1 d . . .
C10 C 0.4778(3) 0.3969(5) 0.5404(2) 0.0177(8) Uani 1 1 d . . .
O15 O 0.5061(2) -0.1311(4) 0.92616(17) 0.0305(8) Uani 1 1 d . . .
H15A H 0.529 -0.1426 0.9753 0.037 Uiso 1 1 calc R . .
H15B H 0.4694 -0.2038 0.9029 0.037 Uiso 1 1 calc R . .
O13 O 0.5421(3) 0.3784(4) 0.8683(2) 0.0491(11) Uani 1 1 d G . .
O17 O 0.8078(3) 0.4696(6) 0.8583(2) 0.087(2) Uani 1 1 d G . .
H13 H 0.147(3) -0.280(5) 0.582(2) 0.006(11) Uiso 1 1 d . . .
H8 H 0.508(3) -0.553(5) 0.704(2) 0.012(11) Uiso 1 1 d . . .
 
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O8 2.461(3) . ?
La1 O3 2.465(3) . ?
La1 O11 2.488(3) . ?
La1 O9 2.496(3) . ?
La1 O5 2.630(3) . ?
La1 O1 2.632(3) . ?
La1 N1 2.650(4) . ?
La1 N3 2.668(4) . ?
La1 N6 2.685(4) . ?
La1 La2 4.0672(3) . ?
La2 O4 2.448(3) . ?
La2 O15 2.458(3) . ?
La2 O16 2.556(3) . ?
La2 O13 2.558(4) . ?
La2 O5 2.569(3) . ?
La2 O10 2.619(3) . ?
La2 O14 2.623(4) . ?
La2 O1 2.627(3) . ?
La2 O9 2.680(3) . ?
La2 C11 3.025(4) . ?
N5 N6 1.326(5) . ?
N5 C12 1.371(5) 3_445 ?
N5 H5 0.86 . ?
O9 C11 1.266(5) . ?
N2 N1 1.333(4) . ?
N2 C4 1.345(5) 4_454 ?
N2 H2 0.86 . ?
O4 C5 1.240(5) . ?
O5 C6 1.288(5) . ?
O3 C5 1.263(5) 2_554 ?
O8 C10 1.267(5) . ?
O11 C15 1.292(5) . ?
N6 C14 1.339(5) . ?
O1 C1 1.287(5) . ?
O2 C1 1.240(5) . ?
C2 N1 1.351(5) . ?
C2 C3 1.394(6) 4_454 ?
C2 C1 1.488(6) . ?
C5 O3 1.263(5) 2 ?
C5 C4 1.491(6) . ?
N4 N3 1.320(5) . ?
N4 C9 1.344(5) . ?
N4 H4 0.86 . ?
O7 C10 1.227(5) . ?
C15 O12 1.226(5) . ?
C15 C14 1.494(6) . ?
C14 C13 1.391(6) . ?
C11 O10 1.249(5) . ?
C11 C12 1.469(6) . ?
C12 N5 1.371(5) 3 ?
C12 C13 1.373(6) 3 ?
C13 C12 1.373(6) 3_445 ?
C13 H13 1.01(4) . ?
C4 N2 1.345(5) 4 ?
C4 C3 1.376(6) . ?
C3 C2 1.394(6) 4 ?
C3 H3 0.93 . ?
O14 H14A 0.93 . ?
O14 H14B 0.93 . ?
C6 O6 1.228(5) . ?
C6 C7 1.494(6) . ?
C7 N3 1.335(5) . ?
C7 C8 1.376(6) . ?
C8 C9 1.380(6) . ?
C8 H8 0.89(5) . ?
C9 C10 1.485(6) 1_545 ?
C10 C9 1.485(6) 1_565 ?
O15 H15A 0.93 . ?
O15 H15B 0.93 . ?
 
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
O8 La1 O3 70.52(10) . . ?
O8 La1 O11 83.70(10) . . ?
O3 La1 O11 84.14(10) . . ?
O8 La1 O9 82.27(10) . . ?
O3 La1 O9 80.73(10) . . ?
O11 La1 O9 162.09(9) . . ?
O8 La1 O5 149.52(10) . . ?
O3 La1 O5 101.74(10) . . ?
O11 La1 O5 125.70(10) . . ?
O9 La1 O5 67.29(10) . . ?
O8 La1 O1 104.40(9) . . ?
O3 La1 O1 146.48(10) . . ?
O11 La1 O1 129.00(9) . . ?
O9 La1 O1 65.77(9) . . ?
O5 La1 O1 65.24(9) . . ?
O8 La1 N1 71.02(11) . . ?
O3 La1 N1 138.11(11) . . ?
O11 La1 N1 75.77(11) . . ?
O9 La1 N1 109.79(12) . . ?
O5 La1 N1 119.89(10) . . ?
O1 La1 N1 60.81(10) . . ?
O8 La1 N3 132.71(10) . . ?
O3 La1 N3 66.34(11) . . ?
O11 La1 N3 73.72(11) . . ?
O9 La1 N3 108.37(12) . . ?
O5 La1 N3 60.76(10) . . ?
O1 La1 N3 122.20(10) . . ?
N1 La1 N3 137.48(12) . . ?
O8 La1 N6 132.55(11) . . ?
O3 La1 N6 131.59(11) . . ?
O11 La1 N6 62.60(10) . . ?
O9 La1 N6 135.25(10) . . ?
O5 La1 N6 75.17(11) . . ?
O1 La1 N6 77.10(10) . . ?
N1 La1 N6 69.02(13) . . ?
N3 La1 N6 70.90(12) . . ?
O8 La1 La2 115.76(7) . . ?
O3 La1 La2 111.43(7) . . ?
O11 La1 La2 157.87(7) . . ?
O9 La1 La2 39.84(7) . . ?
O5 La1 La2 38.00(6) . . ?
O1 La1 La2 39.30(6) . . ?
N1 La1 La2 99.75(8) . . ?
N3 La1 La2 97.56(8) . . ?
N6 La1 La2 95.43(8) . . ?
O4 La2 O15 77.25(11) . . ?
O4 La2 O16 75.79(10) . . ?
O15 La2 O16 76.48(11) . . ?
O4 La2 O13 77.59(13) . . ?
O15 La2 O13 139.54(12) . . ?
O16 La2 O13 66.93(12) . . ?
O4 La2 O5 144.63(12) . . ?
O15 La2 O5 73.85(10) . . ?
O16 La2 O5 115.81(11) . . ?
O13 La2 O5 137.67(12) . . ?
O4 La2 O10 83.68(10) . . ?
O15 La2 O10 136.27(13) . . ?
O16 La2 O10 135.81(12) . . ?
O13 La2 O10 70.68(14) . . ?
O5 La2 O10 103.62(11) . . ?
O4 La2 O14 75.08(13) . . ?
O15 La2 O14 70.14(12) . . ?
O16 La2 O14 139.52(11) . . ?
O13 La2 O14 131.40(13) . . ?
O5 La2 O14 76.24(12) . . ?
O10 La2 O14 67.03(13) . . ?
O4 La2 O1 145.82(10) . . ?
O15 La2 O1 112.00(11) . . ?
O16 La2 O1 74.84(9) . . ?
O13 La2 O1 75.10(12) . . ?
O5 La2 O1 66.15(10) . . ?
O10 La2 O1 105.89(10) . . ?
O14 La2 O1 139.04(11) . . ?
O4 La2 O9 132.41(9) . . ?
O15 La2 O9 137.16(10) . . ?
O16 La2 O9 133.35(10) . . ?
O13 La2 O9 82.60(12) . . ?
O5 La2 O9 65.52(9) . . ?
O10 La2 O9 48.86(10) . . ?
O14 La2 O9 87.12(11) . . ?
O1 La2 O9 63.33(8) . . ?
O4 La2 C11 107.71(11) . . ?
O15 La2 C11 144.48(12) . . ?
O16 La2 C11 139.04(11) . . ?
O13 La2 C11 73.96(13) . . ?
O5 La2 C11 85.42(11) . . ?
O10 La2 C11 24.22(11) . . ?
O14 La2 C11 77.17(12) . . ?
O1 La2 C11 84.03(11) . . ?
O9 La2 C11 24.71(10) . . ?
O4 La2 La1 168.96(7) . . ?
O15 La2 La1 110.85(8) . . ?
O16 La2 La1 112.87(7) . . ?
O13 La2 La1 99.12(10) . . ?
O5 La2 La1 39.06(6) . . ?
O10 La2 La1 85.29(7) . . ?
O14 La2 La1 100.17(9) . . ?
O1 La2 La1 39.38(6) . . ?
O9 La2 La1 36.63(6) . . ?
C11 La2 La1 61.30(8) . . ?
N6 N5 C12 111.2(3) . 3_445 ?
N6 N5 H5 124.4 . . ?
C12 N5 H5 124.4 3_445 . ?
C11 O9 La1 163.0(3) . . ?
C11 O9 La2 93.1(2) . . ?
La1 O9 La2 103.54(10) . . ?
N1 N2 C4 112.2(3) . 4_454 ?
N1 N2 H2 123.9 . . ?
C4 N2 H2 123.9 4_454 . ?
C5 O4 La2 140.5(3) . . ?
C6 O5 La2 132.0(2) . . ?
C6 O5 La1 124.4(2) . . ?
La2 O5 La1 102.93(10) . . ?
C5 O3 La1 161.7(3) 2_554 . ?
C10 O8 La1 154.9(3) . . ?
C15 O11 La1 126.8(3) . . ?
N5 N6 C14 106.0(3) . . ?
N5 N6 La1 137.1(3) . . ?
C14 N6 La1 115.8(3) . . ?
C1 O1 La2 134.5(2) . . ?
C1 O1 La1 124.1(2) . . ?
La2 O1 La1 101.31(9) . . ?
N1 C2 C3 110.6(4) . 4_454 ?
N1 C2 C1 117.5(4) . . ?
C3 C2 C1 131.8(4) 4_454 . ?
N2 N1 C2 105.1(3) . . ?
N2 N1 La1 132.4(2) . . ?
C2 N1 La1 119.1(3) . . ?
O4 C5 O3 126.2(4) . 2 ?
O4 C5 C4 116.7(4) . . ?
O3 C5 C4 117.1(4) 2 . ?
N3 N4 C9 112.1(3) . . ?
N3 N4 H4 124 . . ?
C9 N4 H4 124 . . ?
O12 C15 O11 124.7(4) . . ?
O12 C15 C14 120.0(4) . . ?
O11 C15 C14 115.2(4) . . ?
N6 C14 C13 111.0(4) . . ?
N6 C14 C15 118.9(4) . . ?
C13 C14 C15 130.0(4) . . ?
O10 C11 O9 121.3(4) . . ?
O10 C11 C12 120.9(4) . . ?
O9 C11 C12 117.8(4) . . ?
O10 C11 La2 59.4(2) . . ?
O9 C11 La2 62.2(2) . . ?
C12 C11 La2 173.2(3) . . ?
C11 O10 La2 96.4(3) . . ?
N5 C12 C13 106.9(4) 3 3 ?
N5 C12 C11 120.7(4) 3 . ?
C13 C12 C11 132.3(4) 3 . ?
C12 C13 C14 104.9(4) 3_445 . ?
C12 C13 H13 131(2) 3_445 . ?
C14 C13 H13 124(2) . . ?
O2 C1 O1 125.2(4) . . ?
O2 C1 C2 119.2(4) . . ?
O1 C1 C2 115.6(3) . . ?
N2 C4 C3 107.2(4) 4 . ?
N2 C4 C5 119.7(3) 4 . ?
C3 C4 C5 133.1(4) . . ?
C4 C3 C2 104.8(4) . 4 ?
C4 C3 H3 127.6 . . ?
C2 C3 H3 127.6 4 . ?
La2 O14 H14A 120 . . ?
La2 O14 H14B 120 . . ?
H14A O14 H14B 120 . . ?
O6 C6 O5 125.7(4) . . ?
O6 C6 C7 118.2(4) . . ?
O5 C6 C7 116.1(3) . . ?
N3 C7 C8 110.7(4) . . ?
N3 C7 C6 117.5(4) . . ?
C8 C7 C6 131.8(4) . . ?
C7 C8 C9 105.1(4) . . ?
C7 C8 H8 124(3) . . ?
C9 C8 H8 130(3) . . ?
N4 C9 C8 106.3(4) . . ?
N4 C9 C10 119.0(4) . 1_545 ?
C8 C9 C10 134.6(4) . 1_545 ?
N4 N3 C7 105.8(4) . . ?
N4 N3 La1 133.6(3) . . ?
C7 N3 La1 120.6(3) . . ?
O7 C10 O8 125.6(4) . . ?
O7 C10 C9 116.8(4) . 1_565 ?
O8 C10 C9 117.5(4) . 1_565 ?
La2 O15 H15A 120 . . ?
La2 O15 H15B 120 . . ?
H15A O15 H15B 120 . . ?
 
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
O8 La1 La2 O4 -43.2(5) . . . . ?
O3 La1 La2 O4 34.7(5) . . . . ?
O11 La1 La2 O4 167.1(5) . . . . ?
O9 La1 La2 O4 -7.5(5) . . . . ?
O5 La1 La2 O4 116.3(5) . . . . ?
O1 La1 La2 O4 -124.4(5) . . . . ?
N1 La1 La2 O4 -116.8(5) . . . . ?
N3 La1 La2 O4 102.2(5) . . . . ?
N6 La1 La2 O4 173.6(5) . . . . ?
O8 La1 La2 O15 -179.17(13) . . . . ?
O3 La1 La2 O15 -101.20(12) . . . . ?
O11 La1 La2 O15 31.2(2) . . . . ?
O9 La1 La2 O15 -143.41(15) . . . . ?
O5 La1 La2 O15 -19.67(16) . . . . ?
O1 La1 La2 O15 99.65(14) . . . . ?
N1 La1 La2 O15 107.29(13) . . . . ?
N3 La1 La2 O15 -33.71(13) . . . . ?
N6 La1 La2 O15 37.69(13) . . . . ?
O8 La1 La2 O16 97.20(11) . . . . ?
O3 La1 La2 O16 175.17(13) . . . . ?
O11 La1 La2 O16 -52.5(2) . . . . ?
O9 La1 La2 O16 132.96(15) . . . . ?
O5 La1 La2 O16 -103.30(15) . . . . ?
O1 La1 La2 O16 16.02(14) . . . . ?
N1 La1 La2 O16 23.66(12) . . . . ?
N3 La1 La2 O16 -117.34(11) . . . . ?
N6 La1 La2 O16 -45.94(12) . . . . ?
O8 La1 La2 O13 28.48(12) . . . . ?
O3 La1 La2 O13 106.45(13) . . . . ?
O11 La1 La2 O13 -121.2(2) . . . . ?
O9 La1 La2 O13 64.25(16) . . . . ?
O5 La1 La2 O13 -172.02(16) . . . . ?
O1 La1 La2 O13 -52.69(14) . . . . ?
N1 La1 La2 O13 -45.05(13) . . . . ?
N3 La1 La2 O13 173.95(13) . . . . ?
N6 La1 La2 O13 -114.65(13) . . . . ?
O8 La1 La2 O5 -159.50(15) . . . . ?
O3 La1 La2 O5 -81.53(15) . . . . ?
O11 La1 La2 O5 50.8(2) . . . . ?
O9 La1 La2 O5 -123.74(18) . . . . ?
O1 La1 La2 O5 119.33(16) . . . . ?
N1 La1 La2 O5 126.97(15) . . . . ?
N3 La1 La2 O5 -14.03(15) . . . . ?
N6 La1 La2 O5 57.37(15) . . . . ?
O8 La1 La2 O10 -41.06(12) . . . . ?
O3 La1 La2 O10 36.91(13) . . . . ?
O11 La1 La2 O10 169.3(2) . . . . ?
O9 La1 La2 O10 -5.30(16) . . . . ?
O5 La1 La2 O10 118.44(16) . . . . ?
O1 La1 La2 O10 -122.23(14) . . . . ?
N1 La1 La2 O10 -114.59(13) . . . . ?
N3 La1 La2 O10 104.41(13) . . . . ?
N6 La1 La2 O10 175.81(13) . . . . ?
O8 La1 La2 O14 -106.69(12) . . . . ?
O3 La1 La2 O14 -28.72(13) . . . . ?
O11 La1 La2 O14 103.7(2) . . . . ?
O9 La1 La2 O14 -70.93(15) . . . . ?
O5 La1 La2 O14 52.81(15) . . . . ?
O1 La1 La2 O14 172.14(14) . . . . ?
N1 La1 La2 O14 179.78(14) . . . . ?
N3 La1 La2 O14 38.78(12) . . . . ?
N6 La1 La2 O14 110.18(12) . . . . ?
O8 La1 La2 O1 81.18(13) . . . . ?
O3 La1 La2 O1 159.14(14) . . . . ?
O11 La1 La2 O1 -68.5(2) . . . . ?
O9 La1 La2 O1 116.94(15) . . . . ?
O5 La1 La2 O1 -119.33(16) . . . . ?
N1 La1 La2 O1 7.64(14) . . . . ?
N3 La1 La2 O1 -133.36(13) . . . . ?
N6 La1 La2 O1 -61.96(14) . . . . ?
O8 La1 La2 O9 -35.76(14) . . . . ?
O3 La1 La2 O9 42.21(15) . . . . ?
O11 La1 La2 O9 174.6(2) . . . . ?
O5 La1 La2 O9 123.74(17) . . . . ?
O1 La1 La2 O9 -116.94(15) . . . . ?
N1 La1 La2 O9 -109.30(15) . . . . ?
N3 La1 La2 O9 109.70(15) . . . . ?
N6 La1 La2 O9 -178.89(15) . . . . ?
O8 La1 La2 C11 -37.51(13) . . . . ?
O3 La1 La2 C11 40.46(13) . . . . ?
O11 La1 La2 C11 172.8(2) . . . . ?
O9 La1 La2 C11 -1.74(16) . . . . ?
O5 La1 La2 C11 121.99(16) . . . . ?
O1 La1 La2 C11 -118.68(15) . . . . ?
N1 La1 La2 C11 -111.04(13) . . . . ?
N3 La1 La2 C11 107.96(13) . . . . ?
N6 La1 La2 C11 179.36(13) . . . . ?
O8 La1 O9 C11 -44.7(11) . . . . ?
O3 La1 O9 C11 26.7(11) . . . . ?
O11 La1 O9 C11 -6.0(13) . . . . ?
O5 La1 O9 C11 133.7(11) . . . . ?
O1 La1 O9 C11 -154.3(11) . . . . ?
N1 La1 O9 C11 -111.2(11) . . . . ?
N3 La1 O9 C11 87.9(11) . . . . ?
N6 La1 O9 C11 169.0(10) . . . . ?
La2 La1 O9 C11 167.4(12) . . . . ?
O8 La1 O9 La2 147.91(12) . . . . ?
O3 La1 O9 La2 -140.68(13) . . . . ?
O11 La1 O9 La2 -173.4(3) . . . . ?
O5 La1 O9 La2 -33.71(10) . . . . ?
O1 La1 O9 La2 38.26(10) . . . . ?
N1 La1 O9 La2 81.34(13) . . . . ?
N3 La1 O9 La2 -79.53(13) . . . . ?
N6 La1 O9 La2 1.6(2) . . . . ?
O4 La2 O9 C11 1.7(3) . . . . ?
O15 La2 O9 C11 -121.3(3) . . . . ?
O16 La2 O9 C11 115.6(3) . . . . ?
O13 La2 O9 C11 67.4(3) . . . . ?
O5 La2 O9 C11 -141.2(3) . . . . ?
O10 La2 O9 C11 -3.4(3) . . . . ?
O14 La2 O9 C11 -65.0(3) . . . . ?
O1 La2 O9 C11 144.4(3) . . . . ?
La1 La2 O9 C11 -176.3(3) . . . . ?
O4 La2 O9 La1 178.07(12) . . . . ?
O15 La2 O9 La1 55.0(2) . . . . ?
O16 La2 O9 La1 -68.03(17) . . . . ?
O13 La2 O9 La1 -116.27(14) . . . . ?
O5 La2 O9 La1 35.16(11) . . . . ?
O10 La2 O9 La1 173.0(2) . . . . ?
O14 La2 O9 La1 111.34(14) . . . . ?
O1 La2 O9 La1 -39.27(10) . . . . ?
C11 La2 O9 La1 176.3(3) . . . . ?
O15 La2 O4 C5 -25.2(5) . . . . ?
O16 La2 O4 C5 53.8(5) . . . . ?
O13 La2 O4 C5 122.8(5) . . . . ?
O5 La2 O4 C5 -61.0(5) . . . . ?
O10 La2 O4 C5 -165.6(5) . . . . ?
O14 La2 O4 C5 -97.8(5) . . . . ?
O1 La2 O4 C5 85.3(5) . . . . ?
O9 La2 O4 C5 -169.5(4) . . . . ?
C11 La2 O4 C5 -168.7(5) . . . . ?
La1 La2 O4 C5 -163.4(3) . . . . ?
O4 La2 O5 C6 7.4(5) . . . . ?
O15 La2 O5 C6 -28.9(4) . . . . ?
O16 La2 O5 C6 -94.7(4) . . . . ?
O13 La2 O5 C6 -178.1(4) . . . . ?
O10 La2 O5 C6 105.8(4) . . . . ?
O14 La2 O5 C6 44.0(4) . . . . ?
O1 La2 O5 C6 -152.6(4) . . . . ?
O9 La2 O5 C6 137.2(4) . . . . ?
C11 La2 O5 C6 121.9(4) . . . . ?
La1 La2 O5 C6 170.2(5) . . . . ?
O4 La2 O5 La1 -162.74(12) . . . . ?
O15 La2 O5 La1 160.88(15) . . . . ?
O16 La2 O5 La1 95.12(12) . . . . ?
O13 La2 O5 La1 11.8(2) . . . . ?
O10 La2 O5 La1 -64.38(14) . . . . ?
O14 La2 O5 La1 -126.17(14) . . . . ?
O1 La2 O5 La1 37.22(10) . . . . ?
O9 La2 O5 La1 -33.03(10) . . . . ?
C11 La2 O5 La1 -48.27(13) . . . . ?
O8 La1 O5 C6 -132.7(3) . . . . ?
O3 La1 O5 C6 -61.3(4) . . . . ?
O11 La1 O5 C6 29.9(4) . . . . ?
O9 La1 O5 C6 -135.9(4) . . . . ?
O1 La1 O5 C6 151.4(4) . . . . ?
N1 La1 O5 C6 123.6(4) . . . . ?
N3 La1 O5 C6 -7.2(4) . . . . ?
N6 La1 O5 C6 69.0(4) . . . . ?
La2 La1 O5 C6 -171.2(4) . . . . ?
O8 La1 O5 La2 38.5(2) . . . . ?
O3 La1 O5 La2 109.88(12) . . . . ?
O11 La1 O5 La2 -158.92(10) . . . . ?
O9 La1 O5 La2 35.27(11) . . . . ?
O1 La1 O5 La2 -37.46(10) . . . . ?
N1 La1 O5 La2 -65.26(16) . . . . ?
N3 La1 O5 La2 164.01(17) . . . . ?
N6 La1 O5 La2 -119.86(14) . . . . ?
O8 La1 O3 C5 175.8(9) . . . 2_554 ?
O11 La1 O3 C5 -98.8(9) . . . 2_554 ?
O9 La1 O3 C5 90.8(9) . . . 2_554 ?
O5 La1 O3 C5 26.5(9) . . . 2_554 ?
O1 La1 O3 C5 89.0(9) . . . 2_554 ?
N1 La1 O3 C5 -159.8(9) . . . 2_554 ?
N3 La1 O3 C5 -24.1(9) . . . 2_554 ?
N6 La1 O3 C5 -54.0(9) . . . 2_554 ?
La2 La1 O3 C5 64.9(9) . . . 2_554 ?
O3 La1 O8 C10 -169.2(7) . . . . ?
O11 La1 O8 C10 104.8(7) . . . . ?
O9 La1 O8 C10 -86.4(7) . . . . ?
O5 La1 O8 C10 -89.3(7) . . . . ?
O1 La1 O8 C10 -23.9(7) . . . . ?
N1 La1 O8 C10 27.7(7) . . . . ?
N3 La1 O8 C10 165.7(7) . . . . ?
N6 La1 O8 C10 61.7(7) . . . . ?
La2 La1 O8 C10 -64.2(7) . . . . ?
O8 La1 O11 C15 -152.8(4) . . . . ?
O3 La1 O11 C15 136.2(4) . . . . ?
O9 La1 O11 C15 168.6(4) . . . . ?
O5 La1 O11 C15 35.9(4) . . . . ?
O1 La1 O11 C15 -49.4(4) . . . . ?
N1 La1 O11 C15 -80.8(4) . . . . ?
N3 La1 O11 C15 69.2(4) . . . . ?
N6 La1 O11 C15 -7.4(4) . . . . ?
La2 La1 O11 C15 -0.1(5) . . . . ?
C12 N5 N6 C14 -1.5(5) 3_445 . . . ?
C12 N5 N6 La1 -168.2(3) 3_445 . . . ?
O8 La1 N6 N5 -137.3(4) . . . . ?
O3 La1 N6 N5 120.7(4) . . . . ?
O11 La1 N6 N5 172.8(5) . . . . ?
O9 La1 N6 N5 -5.4(5) . . . . ?
O5 La1 N6 N5 28.0(4) . . . . ?
O1 La1 N6 N5 -39.4(4) . . . . ?
N1 La1 N6 N5 -102.8(5) . . . . ?
N3 La1 N6 N5 91.7(4) . . . . ?
La2 La1 N6 N5 -4.4(4) . . . . ?
O8 La1 N6 C14 57.0(4) . . . . ?
O3 La1 N6 C14 -45.1(4) . . . . ?
O11 La1 N6 C14 7.0(3) . . . . ?
O9 La1 N6 C14 -171.2(3) . . . . ?
O5 La1 N6 C14 -137.8(3) . . . . ?
O1 La1 N6 C14 154.8(3) . . . . ?
N1 La1 N6 C14 91.4(3) . . . . ?
N3 La1 N6 C14 -74.1(3) . . . . ?
La2 La1 N6 C14 -170.2(3) . . . . ?
O4 La2 O1 C1 -19.3(5) . . . . ?
O15 La2 O1 C1 80.5(4) . . . . ?
O16 La2 O1 C1 12.3(4) . . . . ?
O13 La2 O1 C1 -57.3(4) . . . . ?
O5 La2 O1 C1 140.1(4) . . . . ?
O10 La2 O1 C1 -121.7(4) . . . . ?
O14 La2 O1 C1 165.2(4) . . . . ?
O9 La2 O1 C1 -146.4(4) . . . . ?
C11 La2 O1 C1 -132.3(4) . . . . ?
La1 La2 O1 C1 177.0(4) . . . . ?
O4 La2 O1 La1 163.67(13) . . . . ?
O15 La2 O1 La1 -96.49(12) . . . . ?
O16 La2 O1 La1 -164.72(13) . . . . ?
O13 La2 O1 La1 125.64(14) . . . . ?
O5 La2 O1 La1 -36.92(10) . . . . ?
O10 La2 O1 La1 61.23(13) . . . . ?
O14 La2 O1 La1 -11.9(2) . . . . ?
O9 La2 O1 La1 36.53(9) . . . . ?
C11 La2 O1 La1 50.69(11) . . . . ?
O8 La1 O1 C1 69.3(3) . . . . ?
O3 La1 O1 C1 145.7(3) . . . . ?
O11 La1 O1 C1 -24.2(4) . . . . ?
O9 La1 O1 C1 143.8(4) . . . . ?
O5 La1 O1 C1 -141.2(4) . . . . ?
N1 La1 O1 C1 11.2(3) . . . . ?
N3 La1 O1 C1 -119.0(3) . . . . ?
N6 La1 O1 C1 -61.8(3) . . . . ?
La2 La1 O1 C1 -177.4(4) . . . . ?
O8 La1 O1 La2 -113.24(11) . . . . ?
O3 La1 O1 La2 -36.9(2) . . . . ?
O11 La1 O1 La2 153.20(10) . . . . ?
O9 La1 O1 La2 -38.77(10) . . . . ?
O5 La1 O1 La2 36.23(10) . . . . ?
N1 La1 O1 La2 -171.37(16) . . . . ?
N3 La1 O1 La2 58.40(15) . . . . ?
N6 La1 O1 La2 115.66(13) . . . . ?
C4 N2 N1 C2 0.4(5) 4_454 . . . ?
C4 N2 N1 La1 158.7(3) 4_454 . . . ?
C3 C2 N1 N2 -0.7(5) 4_454 . . . ?
C1 C2 N1 N2 -179.6(4) . . . . ?
C3 C2 N1 La1 -162.5(3) 4_454 . . . ?
C1 C2 N1 La1 18.6(5) . . . . ?
O8 La1 N1 N2 69.6(4) . . . . ?
O3 La1 N1 N2 45.4(5) . . . . ?
O11 La1 N1 N2 -18.5(4) . . . . ?
O9 La1 N1 N2 143.7(4) . . . . ?
O5 La1 N1 N2 -141.8(4) . . . . ?
O1 La1 N1 N2 -170.8(4) . . . . ?
N3 La1 N1 N2 -63.7(4) . . . . ?
N6 La1 N1 N2 -84.2(4) . . . . ?
La2 La1 N1 N2 -176.3(4) . . . . ?
O8 La1 N1 C2 -134.5(4) . . . . ?
O3 La1 N1 C2 -158.7(3) . . . . ?
O11 La1 N1 C2 137.4(4) . . . . ?
O9 La1 N1 C2 -60.4(4) . . . . ?
O5 La1 N1 C2 14.1(4) . . . . ?
O1 La1 N1 C2 -14.9(3) . . . . ?
N3 La1 N1 C2 92.2(4) . . . . ?
N6 La1 N1 C2 71.7(3) . . . . ?
La2 La1 N1 C2 -20.4(3) . . . . ?
La2 O4 C5 O3 -4.1(8) . . . 2 ?
La2 O4 C5 C4 174.9(3) . . . . ?
La1 O11 C15 O12 -172.6(4) . . . . ?
La1 O11 C15 C14 6.6(6) . . . . ?
N5 N6 C14 C13 1.4(5) . . . . ?
La1 N6 C14 C13 171.4(3) . . . . ?
N5 N6 C14 C15 -177.2(4) . . . . ?
La1 N6 C14 C15 -7.2(5) . . . . ?
O12 C15 C14 N6 -179.5(5) . . . . ?
O11 C15 C14 N6 1.3(7) . . . . ?
O12 C15 C14 C13 2.2(8) . . . . ?
O11 C15 C14 C13 -177.1(5) . . . . ?
La1 O9 C11 O10 -161.5(8) . . . . ?
La2 O9 C11 O10 6.2(5) . . . . ?
La1 O9 C11 C12 19.9(14) . . . . ?
La2 O9 C11 C12 -172.3(4) . . . . ?
La1 O9 C11 La2 -167.7(11) . . . . ?
O4 La2 C11 O10 7.5(3) . . . . ?
O15 La2 C11 O10 -85.3(4) . . . . ?
O16 La2 C11 O10 96.1(3) . . . . ?
O13 La2 C11 O10 78.4(3) . . . . ?
O5 La2 C11 O10 -138.9(3) . . . . ?
O14 La2 C11 O10 -62.0(3) . . . . ?
O1 La2 C11 O10 154.6(3) . . . . ?
O9 La2 C11 O10 -173.8(5) . . . . ?
La1 La2 C11 O10 -171.3(3) . . . . ?
O4 La2 C11 O9 -178.7(3) . . . . ?
O15 La2 C11 O9 88.6(3) . . . . ?
O16 La2 C11 O9 -90.1(3) . . . . ?
O13 La2 C11 O9 -107.7(3) . . . . ?
O5 La2 C11 O9 34.9(3) . . . . ?
O10 La2 C11 O9 173.8(5) . . . . ?
O14 La2 C11 O9 111.8(3) . . . . ?
O1 La2 C11 O9 -31.5(3) . . . . ?
La1 La2 C11 O9 2.5(2) . . . . ?
O4 La2 C11 C12 -87(3) . . . . ?
O15 La2 C11 C12 -18E1(10) . . . . ?
O16 La2 C11 C12 2(3) . . . . ?
O13 La2 C11 C12 -16(3) . . . . ?
O5 La2 C11 C12 127(3) . . . . ?
O10 La2 C11 C12 -94(3) . . . . ?
O14 La2 C11 C12 -156(3) . . . . ?
O1 La2 C11 C12 60(3) . . . . ?
O9 La2 C11 C12 92(3) . . . . ?
La1 La2 C11 C12 94(3) . . . . ?
O9 C11 O10 La2 -6.4(5) . . . . ?
C12 C11 O10 La2 172.1(4) . . . . ?
O4 La2 O10 C11 -172.8(3) . . . . ?
O15 La2 O10 C11 123.1(3) . . . . ?
O16 La2 O10 C11 -110.7(3) . . . . ?
O13 La2 O10 C11 -93.8(3) . . . . ?
O5 La2 O10 C11 42.4(3) . . . . ?
O14 La2 O10 C11 110.8(3) . . . . ?
O1 La2 O10 C11 -26.3(3) . . . . ?
O9 La2 O10 C11 3.4(3) . . . . ?
La1 La2 O10 C11 7.6(3) . . . . ?
O10 C11 C12 N5 -11.8(7) . . . 3 ?
O9 C11 C12 N5 166.7(4) . . . 3 ?
La2 C11 C12 N5 78(3) . . . 3 ?
O10 C11 C12 C13 164.1(5) . . . 3 ?
O9 C11 C12 C13 -17.4(8) . . . 3 ?
La2 C11 C12 C13 -106(3) . . . 3 ?
N6 C14 C13 C12 -0.8(6) . . . 3_445 ?
C15 C14 C13 C12 177.6(5) . . . 3_445 ?
La2 O1 C1 O2 -4.0(7) . . . . ?
La1 O1 C1 O2 172.5(3) . . . . ?
La2 O1 C1 C2 176.9(3) . . . . ?
La1 O1 C1 C2 -6.6(5) . . . . ?
N1 C2 C1 O2 172.6(4) . . . . ?
C3 C2 C1 O2 -6.0(8) 4_454 . . . ?
N1 C2 C1 O1 -8.2(6) . . . . ?
C3 C2 C1 O1 173.1(5) 4_454 . . . ?
O4 C5 C4 N2 -7.4(7) . . . 4 ?
O3 C5 C4 N2 171.7(4) 2 . . 4 ?
O4 C5 C4 C3 172.6(5) . . . . ?
O3 C5 C4 C3 -8.3(8) 2 . . . ?
N2 C4 C3 C2 0.4(6) 4 . . 4 ?
C5 C4 C3 C2 -179.5(5) . . . 4 ?
La2 O5 C6 O6 20.8(8) . . . . ?
La1 O5 C6 O6 -170.8(5) . . . . ?
La2 O5 C6 C7 -159.3(3) . . . . ?
La1 O5 C6 C7 9.1(6) . . . . ?
O6 C6 C7 N3 175.4(5) . . . . ?
O5 C6 C7 N3 -4.5(7) . . . . ?
O6 C6 C7 C8 -6.1(9) . . . . ?
O5 C6 C7 C8 174.0(5) . . . . ?
N3 C7 C8 C9 0.8(6) . . . . ?
C6 C7 C8 C9 -177.8(5) . . . . ?
N3 N4 C9 C8 0.5(5) . . . . ?
N3 N4 C9 C10 179.2(4) . . . 1_545 ?
C7 C8 C9 N4 -0.7(5) . . . . ?
C7 C8 C9 C10 -179.2(5) . . . 1_545 ?
C9 N4 N3 C7 0.0(5) . . . . ?
C9 N4 N3 La1 -179.9(3) . . . . ?
C8 C7 N3 N4 -0.5(5) . . . . ?
C6 C7 N3 N4 178.3(4) . . . . ?
C8 C7 N3 La1 179.4(3) . . . . ?
C6 C7 N3 La1 -1.8(6) . . . . ?
O8 La1 N3 N4 -30.2(5) . . . . ?
O3 La1 N3 N4 -56.0(4) . . . . ?
O11 La1 N3 N4 34.6(4) . . . . ?
O9 La1 N3 N4 -126.7(4) . . . . ?
O5 La1 N3 N4 -176.0(4) . . . . ?
O1 La1 N3 N4 160.9(4) . . . . ?
N1 La1 N3 N4 80.4(4) . . . . ?
N6 La1 N3 N4 100.7(4) . . . . ?
La2 La1 N3 N4 -166.2(4) . . . . ?
O8 La1 N3 C7 149.9(3) . . . . ?
O3 La1 N3 C7 124.1(4) . . . . ?
O11 La1 N3 C7 -145.2(4) . . . . ?
O9 La1 N3 C7 53.4(4) . . . . ?
O5 La1 N3 C7 4.1(3) . . . . ?
O1 La1 N3 C7 -19.0(4) . . . . ?
N1 La1 N3 C7 -99.4(4) . . . . ?
N6 La1 N3 C7 -79.2(3) . . . . ?
La2 La1 N3 C7 14.0(3) . . . . ?
La1 O8 C10 O7 -140.0(5) . . . . ?
La1 O8 C10 C9 38.4(9) . . . 1_565 ?
 
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_site_symmetry_A
O15 H15A O8 0.93 2.15 2.846(4) 130.9 2
O15 H15A O3 0.93 2.28 2.998(4) 133.2 2
O15 H15B O6 0.93 2.04 2.653(5) 122.4 .
O15 H15B O7 0.93 2.48 2.954(5) 112.2 2
 
# END of CIF
