# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sad

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H60 La2 N6 O28'
_chemical_formula_weight         1134.58

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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           TRICLINIC
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1820(2)
_cell_length_b                   10.7781(3)
_cell_length_c                   11.3519(3)
_cell_angle_alpha                101.512(2)
_cell_angle_beta                 105.284(2)
_cell_angle_gamma                100.003(2)
_cell_volume                     1031.01(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7291
_cell_measurement_theta_min      3.0971
_cell_measurement_theta_max      32.3026

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572
_exptl_absorpt_coefficient_mu    2.145
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5654
_exptl_absorpt_correction_T_max  0.7391
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
(compiled Oct 25 2010,18:11:34) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10792
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         28.50
_reflns_number_total             5223
_reflns_number_gt                4787
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0454P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5223
_refine_ls_number_parameters     286
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.399942(17) 0.410508(15) 0.797324(14) 0.01137(6) Uani 1 1 d . . .
C1 C 0.1176(3) 0.3558(3) 0.9630(3) 0.0165(6) Uani 1 1 d . . .
H1A H 0.0608 0.2907 0.9956 0.020 Uiso 1 1 calc R . .
H1B H 0.0591 0.4242 0.9550 0.020 Uiso 1 1 calc R . .
C2 C 0.2771(3) 0.4169(3) 1.0577(3) 0.0145(5) Uani 1 1 d . . .
C3 C -0.0138(3) 0.3035(3) 0.7377(3) 0.0177(6) Uani 1 1 d . . .
H3A H -0.0480 0.3814 0.7717 0.021 Uiso 1 1 calc R . .
H3B H -0.1005 0.2264 0.7191 0.021 Uiso 1 1 calc R . .
C4 C 0.0174(3) 0.3149(3) 0.6145(3) 0.0159(5) Uani 1 1 d . . .
C5 C 0.3116(3) 0.1400(3) 0.5325(3) 0.0161(5) Uani 1 1 d . . .
H5A H 0.1974 0.1289 0.5063 0.019 Uiso 1 1 calc R . .
H5B H 0.3343 0.0624 0.4843 0.019 Uiso 1 1 calc R . .
C6 C 0.3869(3) 0.2614(3) 0.5007(3) 0.0154(5) Uani 1 1 d . . .
C7 C 0.5286(3) 0.1295(3) 0.6982(3) 0.0182(6) Uani 1 1 d . . .
H7A H 0.5837 0.1715 0.6470 0.022 Uiso 1 1 calc R . .
H7B H 0.5240 0.0350 0.6749 0.022 Uiso 1 1 calc R . .
C8 C 0.6197(3) 0.1861(3) 0.8374(3) 0.0158(5) Uani 1 1 d . . .
C9 C 0.1133(3) 0.1516(3) 0.8306(3) 0.0167(6) Uani 1 1 d . . .
H9A H 0.0180 0.1152 0.8496 0.020 Uiso 1 1 calc R . .
H9B H 0.2031 0.1464 0.8989 0.020 Uiso 1 1 calc R . .
C10 C 0.1129(3) 0.0631(3) 0.7058(3) 0.0177(6) Uani 1 1 d . . .
H10A H 0.0424 -0.0229 0.6911 0.021 Uiso 1 1 calc R . .
H10B H 0.0690 0.1014 0.6360 0.021 Uiso 1 1 calc R . .
C11 C 0.2703(3) 0.0417(3) 0.6989(3) 0.0174(6) Uani 1 1 d . . .
H11A H 0.3285 0.0302 0.7812 0.021 Uiso 1 1 calc R . .
H11B H 0.2529 -0.0405 0.6340 0.021 Uiso 1 1 calc R . .
N1 N 0.1209(3) 0.2912(2) 0.8360(2) 0.0132(5) Uani 1 1 d . . .
N2 N 0.3687(3) 0.1486(2) 0.6683(2) 0.0146(5) Uani 1 1 d . . .
O1 O 0.3958(2) 0.40800(19) 1.01983(18) 0.0140(4) Uani 1 1 d . . .
O2 O 0.2902(2) 0.4783(2) 1.1658(2) 0.0226(5) Uani 1 1 d . . .
O3 O 0.1566(2) 0.3512(2) 0.61701(19) 0.0178(4) Uani 1 1 d . . .
O4 O -0.0996(2) 0.2919(2) 0.5199(2) 0.0230(5) Uani 1 1 d . . .
O5 O 0.4618(2) 0.3603(2) 0.59067(19) 0.0167(4) Uani 1 1 d . . .
O6 O 0.3668(3) 0.2571(2) 0.3866(2) 0.0249(5) Uani 1 1 d . . .
O7 O 0.5741(2) 0.2744(2) 0.8998(2) 0.0206(4) Uani 1 1 d . . .
O8 O 0.7368(2) 0.1458(2) 0.8808(2) 0.0227(5) Uani 1 1 d . . .
O4W O 0.0489(3) 0.6610(2) 0.6975(2) 0.0245(5) Uani 1 1 d D . .
O1W O 0.4239(2) 0.6126(2) 0.7063(2) 0.0208(4) Uani 1 1 d . . .
H1W1 H 0.4968 0.6341 0.6823 0.025 Uiso 1 1 d R . .
H1W2 H 0.4125 0.6822 0.7557 0.025 Uiso 1 1 d R . .
O2W O 0.2463(2) 0.5726(2) 0.86601(19) 0.0177(4) Uani 1 1 d . . .
H2W1 H 0.2801 0.6175 0.9322 0.021 Uiso 1 1 d R . .
H2W2 H 0.1862 0.6028 0.8009 0.021 Uiso 1 1 d R . .
O3W O 0.4816(3) 0.8526(3) 0.8906(3) 0.0467(7) Uani 1 1 d . . .
H3W2 H 0.4397 0.9140 0.8493 0.056 Uiso 1 1 d R . .
H3W1 H 0.5765 0.8515 0.8878 0.056 Uiso 1 1 d R . .
N3 N -0.2468(3) 0.4962(3) 0.5730(3) 0.0212(5) Uani 1 1 d D . .
H1 H -0.316(3) 0.483(4) 0.610(3) 0.025 Uiso 1 1 d D . .
H2 H -0.165(3) 0.554(3) 0.617(3) 0.025 Uiso 1 1 d D . .
H3 H -0.230(4) 0.4201(18) 0.552(3) 0.025 Uiso 1 1 d D . .
H4 H -0.278(4) 0.517(4) 0.504(2) 0.025 Uiso 1 1 d D . .
O5W O 0.9148(3) 0.1310(2) 1.1166(2) 0.0274(5) Uani 1 1 d . . .
H5W1 H 0.8587 0.1402 1.0355 0.033 Uiso 1 1 d R . .
H5W2 H 1.0112 0.1220 1.1193 0.033 Uiso 1 1 d R . .
O6W O 0.2187(3) 0.1028(3) 0.1497(2) 0.0287(5) Uani 1 1 d D . .
H6W1 H 0.226(5) 0.0258(18) 0.151(4) 0.034 Uiso 1 1 d D . .
H6W2 H 0.256(5) 0.140(4) 0.221(4) 0.034 Uiso 1 1 d . . .
H4W1 H 0.061(5) 0.730(2) 0.754(2) 0.034 Uiso 1 1 d D . .
H4W2 H 0.071(4) 0.681(3) 0.634(2) 0.034 Uiso 1 1 d D . .


_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 O3 2.482(2) . ?
La1 O5 2.534(2) . ?
La1 O1 2.5417(19) . ?
La1 O2W 2.5579(19) . ?
La1 O7 2.565(2) . ?
La1 O1 2.589(2) 2_667 ?
La1 O1W 2.591(2) . ?
La1 O2 2.773(2) 2_667 ?
La1 N2 2.836(2) . ?
La1 N1 2.844(2) . ?
La1 C2 3.042(3) 2_667 ?
C1 N1 1.480(4) . ?
C1 C2 1.513(4) . ?
C2 O2 1.235(3) . ?
C2 O1 1.284(3) . ?
C2 La1 3.042(3) 2_667 ?
C3 N1 1.477(3) . ?
C3 C4 1.523(4) . ?
C4 O4 1.250(3) . ?
C4 O3 1.261(3) . ?
C5 N2 1.470(3) . ?
C5 C6 1.525(4) . ?
C6 O6 1.250(3) . ?
C6 O5 1.262(4) . ?
C7 N2 1.478(4) . ?
C7 C8 1.519(4) . ?
C8 O8 1.248(3) . ?
C8 O7 1.268(3) . ?
C9 N1 1.482(4) . ?
C9 C10 1.540(4) . ?
C10 C11 1.522(4) . ?
C11 N2 1.493(4) . ?
O1 La1 2.589(2) 2_667 ?
O2 La1 2.773(2) 2_667 ?

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
O3 La1 O5 70.15(7) . . ?
O3 La1 O1 121.58(6) . . ?
O5 La1 O1 160.60(7) . . ?
O3 La1 O2W 76.59(7) . . ?
O5 La1 O2W 127.75(6) . . ?
O1 La1 O2W 71.60(6) . . ?
O3 La1 O7 132.62(7) . . ?
O5 La1 O7 94.22(7) . . ?
O1 La1 O7 66.42(6) . . ?
O2W La1 O7 137.41(6) . . ?
O3 La1 O1 147.55(7) . 2_667 ?
O5 La1 O1 116.14(6) . 2_667 ?
O1 La1 O1 63.49(7) . 2_667 ?
O2W La1 O1 75.51(6) . 2_667 ?
O7 La1 O1 79.76(7) . 2_667 ?
O3 La1 O1W 77.71(7) . . ?
O5 La1 O1W 68.79(7) . . ?
O1 La1 O1W 126.57(7) . . ?
O2W La1 O1W 65.52(7) . . ?
O7 La1 O1W 139.27(7) . . ?
O1 La1 O1W 75.89(6) 2_667 . ?
O3 La1 O2 135.08(6) . 2_667 ?
O5 La1 O2 69.72(6) . 2_667 ?
O1 La1 O2 102.73(6) . 2_667 ?
O2W La1 O2 114.34(7) . 2_667 ?
O7 La1 O2 69.73(7) . 2_667 ?
O1 La1 O2 48.38(6) 2_667 2_667 ?
O1W La1 O2 69.65(7) . 2_667 ?
O3 La1 N2 73.85(7) . . ?
O5 La1 N2 59.81(7) . . ?
O1 La1 N2 106.44(6) . . ?
O2W La1 N2 143.19(7) . . ?
O7 La1 N2 60.13(7) . . ?
O1 La1 N2 138.04(6) 2_667 . ?
O1W La1 N2 126.99(7) . . ?
O2 La1 N2 102.07(7) 2_667 . ?
O3 La1 N1 62.39(7) . . ?
O5 La1 N1 124.76(7) . . ?
O1 La1 N1 60.28(6) . . ?
O2W La1 N1 66.41(7) . . ?
O7 La1 N1 97.61(7) . . ?
O1 La1 N1 119.04(6) 2_667 . ?
O1W La1 N1 122.71(7) . . ?
O2 La1 N1 162.50(6) 2_667 . ?
N2 La1 N1 80.59(7) . . ?
O3 La1 C2 150.84(7) . 2_667 ?
O5 La1 C2 93.36(7) . 2_667 ?
O1 La1 C2 81.58(7) . 2_667 ?
O2W La1 C2 97.07(7) . 2_667 ?
O7 La1 C2 70.43(7) . 2_667 ?
O1 La1 C2 24.74(7) 2_667 2_667 ?
O1W La1 C2 73.86(7) . 2_667 ?
O2 La1 C2 23.96(7) 2_667 2_667 ?
N2 La1 C2 119.32(7) . 2_667 ?
N1 La1 C2 141.30(7) . 2_667 ?
N1 C1 C2 113.8(2) . . ?
O2 C2 O1 122.0(3) . . ?
O2 C2 C1 120.2(3) . . ?
O1 C2 C1 117.7(2) . . ?
O2 C2 La1 65.76(16) . 2_667 ?
O1 C2 La1 57.52(15) . 2_667 ?
C1 C2 La1 164.58(19) . 2_667 ?
N1 C3 C4 114.6(2) . . ?
O4 C4 O3 125.6(3) . . ?
O4 C4 C3 116.2(3) . . ?
O3 C4 C3 118.1(2) . . ?
N2 C5 C6 111.7(2) . . ?
O6 C6 O5 124.4(3) . . ?
O6 C6 C5 117.5(3) . . ?
O5 C6 C5 118.1(2) . . ?
N2 C7 C8 112.2(2) . . ?
O8 C8 O7 124.8(3) . . ?
O8 C8 C7 117.7(3) . . ?
O7 C8 C7 117.4(2) . . ?
N1 C9 C10 117.3(2) . . ?
C11 C10 C9 115.9(2) . . ?
N2 C11 C10 115.2(2) . . ?
C3 N1 C1 110.1(2) . . ?
C3 N1 C9 109.8(2) . . ?
C1 N1 C9 107.7(2) . . ?
C3 N1 La1 109.20(16) . . ?
C1 N1 La1 109.49(16) . . ?
C9 N1 La1 110.61(15) . . ?
C5 N2 C7 108.3(2) . . ?
C5 N2 C11 109.8(2) . . ?
C7 N2 C11 107.7(2) . . ?
C5 N2 La1 106.64(16) . . ?
C7 N2 La1 105.15(17) . . ?
C11 N2 La1 118.81(17) . . ?
C2 O1 La1 123.57(17) . . ?
C2 O1 La1 97.75(17) . 2_667 ?
La1 O1 La1 116.51(7) . 2_667 ?
C2 O2 La1 90.28(17) . 2_667 ?
C4 O3 La1 129.75(18) . . ?
C6 O5 La1 122.99(17) . . ?
C8 O7 La1 123.51(18) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.121
_database_code_depnum_ccdc_archive 'CCDC 974203'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_pp

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H60 Ce2 N6 O28'
_chemical_formula_weight         1137.00

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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           TRICLINIC
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1815(4)
_cell_length_b                   10.7611(4)
_cell_length_c                   11.3292(4)
_cell_angle_alpha                101.806(3)
_cell_angle_beta                 105.137(3)
_cell_angle_gamma                99.966(3)
_cell_volume                     1026.83(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6872
_cell_measurement_theta_min      2.6983
_cell_measurement_theta_max      28.3928

_exptl_crystal_description       ?
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             574
_exptl_absorpt_coefficient_mu    2.290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5982
_exptl_absorpt_correction_T_max  0.8033
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9075
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         26.50
_reflns_number_total             4252
_reflns_number_gt                3992
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0266P)²+0.4615P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4252
_refine_ls_number_parameters     299
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0560
_refine_ls_wR_factor_gt          0.0548
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Ce1 Ce 0.599763(19) 0.589350(15) 0.701732(14) 0.01206(6) Uani 1 1 d . . .
C1 C 0.8803(3) 0.6432(3) 0.5366(3) 0.0176(6) Uani 1 1 d . . .
H1A H 0.9388 0.5746 0.5442 0.021 Uiso 1 1 calc R . .
H1B H 0.9369 0.7083 0.5038 0.021 Uiso 1 1 calc R . .
C2 C 0.7215(4) 0.5818(3) 0.4422(3) 0.0161(6) Uani 1 1 d . . .
C3 C 1.0119(4) 0.6954(3) 0.7620(3) 0.0196(6) Uani 1 1 d . . .
H3A H 1.0989 0.7727 0.7814 0.023 Uiso 1 1 calc R . .
H3B H 1.0459 0.6172 0.7273 0.023 Uiso 1 1 calc R . .
C4 C 0.9786(4) 0.6835(3) 0.8844(3) 0.0172(6) Uani 1 1 d . . .
C5 C 0.4718(4) 0.8693(3) 0.8026(3) 0.0188(6) Uani 1 1 d . . .
H5A H 0.4759 0.9639 0.8265 0.023 Uiso 1 1 calc R . .
H5B H 0.4169 0.8269 0.8538 0.023 Uiso 1 1 calc R . .
C6 C 0.3807(4) 0.8128(3) 0.6634(3) 0.0176(6) Uani 1 1 d . . .
C7 C 0.6880(4) 0.8583(3) 0.9679(3) 0.0163(6) Uani 1 1 d . . .
H7A H 0.6656 0.9360 1.0172 0.020 Uiso 1 1 calc R . .
H7B H 0.8021 0.8693 0.9937 0.020 Uiso 1 1 calc R . .
C8 C 0.6129(4) 0.7366(3) 0.9987(3) 0.0164(6) Uani 1 1 d . . .
C9 C 0.8864(4) 0.8495(3) 0.6697(3) 0.0176(6) Uani 1 1 d . . .
H9A H 0.7971 0.8551 0.6014 0.021 Uiso 1 1 calc R . .
H9B H 0.9822 0.8855 0.6511 0.021 Uiso 1 1 calc R . .
C10 C 0.8868(4) 0.9368(3) 0.7945(3) 0.0176(6) Uani 1 1 d . . .
H10A H 0.9308 0.8981 0.8638 0.021 Uiso 1 1 calc R . .
H10B H 0.9572 1.0232 0.8098 0.021 Uiso 1 1 calc R . .
C11 C 0.7298(4) 0.9581(3) 0.8023(3) 0.0186(6) Uani 1 1 d . . .
H11A H 0.7474 1.0404 0.8677 0.022 Uiso 1 1 calc R . .
H11B H 0.6714 0.9697 0.7201 0.022 Uiso 1 1 calc R . .
N1 N 0.8776(3) 0.7084(2) 0.6642(2) 0.0140(5) Uani 1 1 d . . .
N2 N 0.6314(3) 0.8511(2) 0.8326(2) 0.0150(5) Uani 1 1 d . . .
N3 N 0.7520(3) 0.4935(3) 1.0707(3) 0.0221(6) Uani 1 1 d D . .
H2 H 0.6609 0.4532 1.1011 0.027 Uiso 1 1 d RD . .
H1 H 0.8429 0.5673 1.1227 0.027 Uiso 1 1 d RD . .
H3 H 0.7726 0.4059 1.0376 0.027 Uiso 1 1 d RD . .
H4 H 0.7042 0.5203 0.9971 0.027 Uiso 1 1 d RD . .
O1 O 0.6037(2) 0.59010(19) 0.48050(19) 0.0156(4) Uani 1 1 d . . .
O2 O 0.7082(3) 0.5207(2) 0.3332(2) 0.0247(5) Uani 1 1 d . . .
O3 O 0.8394(2) 0.6464(2) 0.8812(2) 0.0188(5) Uani 1 1 d . . .
O4 O 1.0946(3) 0.7071(2) 0.9800(2) 0.0245(5) Uani 1 1 d . . .
O5 O 0.4266(3) 0.7240(2) 0.6013(2) 0.0226(5) Uani 1 1 d . . .
O6 O 0.2642(3) 0.8526(2) 0.6199(2) 0.0247(5) Uani 1 1 d . . .
O7 O 0.5379(2) 0.63832(19) 0.90703(19) 0.0184(5) Uani 1 1 d . . .
O8 O 0.6324(3) 0.7400(2) 1.1120(2) 0.0262(5) Uani 1 1 d . . .
O1W O 0.5747(3) 0.3881(2) 0.7915(2) 0.0218(5) Uani 1 1 d D . .
H1W1 H 0.500(3) 0.361(3) 0.818(3) 0.026 Uiso 1 1 d D . .
H1W2 H 0.596(4) 0.326(2) 0.747(3) 0.026 Uiso 1 1 d D . .
O2W O 0.7514(3) 0.4282(2) 0.6329(2) 0.0191(5) Uani 1 1 d . . .
H2W2 H 0.806(4) 0.402(4) 0.678(4) 0.023 Uiso 1 1 d . . .
H2W1 H 0.708(4) 0.371(4) 0.566(4) 0.023 Uiso 1 1 d . . .
O3W O 0.5169(4) 0.1434(3) 0.6078(3) 0.0540(8) Uani 1 1 d D . .
H3W1 H 0.5246 0.1691 0.5438 0.065 Uiso 1 1 d GD . .
H3W2 H 0.4215 0.1235 0.6041 0.065 Uiso 1 1 d GD . .
O4W O 0.9141(3) 0.1302(3) 0.6158(2) 0.0308(6) Uani 1 1 d . . .
H4W2 H 1.005(5) 0.122(4) 0.606(4) 0.037 Uiso 1 1 d . . .
H4W1 H 0.870(5) 0.140(4) 0.553(4) 0.037 Uiso 1 1 d . . .
O5W O 0.2180(3) 0.1022(2) 0.6511(3) 0.0315(6) Uani 1 1 d D . .
H5W1 H 0.224(5) 0.0244(17) 0.648(4) 0.038 Uiso 1 1 d D . .
H5W2 H 0.247(5) 0.141(4) 0.722(4) 0.038 Uiso 1 1 d . . .
O6W O 0.9525(3) 0.3409(3) 0.8010(3) 0.0268(5) Uani 1 1 d . . .
H6W2 H 0.947(5) 0.271(4) 0.750(4) 0.032 Uiso 1 1 d . . .
H6W1 H 0.936(5) 0.319(4) 0.854(4) 0.032 Uiso 1 1 d . . .


_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
Ce1 O3 2.457(2) . ?
Ce1 O7 2.511(2) . ?
Ce1 O1 2.518(2) . ?
Ce1 O2W 2.530(2) . ?
Ce1 O5 2.540(2) . ?
Ce1 O1 2.566(2) 2_666 ?
Ce1 O1W 2.575(2) . ?
Ce1 O2 2.760(2) 2_666 ?
Ce1 N1 2.826(2) . ?
Ce1 N2 2.829(2) . ?
Ce1 C2 3.022(3) 2_666 ?
C1 N1 1.481(4) . ?
C1 C2 1.507(4) . ?
C2 O2 1.238(4) . ?
C2 O1 1.276(4) . ?
C2 Ce1 3.022(3) 2_666 ?
C3 N1 1.476(4) . ?
C3 C4 1.521(4) . ?
C4 O4 1.250(4) . ?
C4 O3 1.260(4) . ?
C5 N2 1.472(4) . ?
C5 C6 1.517(4) . ?
C6 O6 1.242(4) . ?
C6 O5 1.267(4) . ?
C7 N2 1.465(4) . ?
C7 C8 1.521(4) . ?
C8 O8 1.241(4) . ?
C8 O7 1.263(4) . ?
C9 N1 1.494(4) . ?
C9 C10 1.527(4) . ?
C10 C11 1.519(4) . ?
C11 N2 1.491(4) . ?
O1 Ce1 2.566(2) 2_666 ?
O2 Ce1 2.760(2) 2_666 ?

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
O3 Ce1 O7 69.95(7) . . ?
O3 Ce1 O1 122.08(7) . . ?
O7 Ce1 O1 160.98(7) . . ?
O3 Ce1 O2W 76.48(8) . . ?
O7 Ce1 O2W 127.51(7) . . ?
O1 Ce1 O2W 71.42(7) . . ?
O3 Ce1 O5 133.14(7) . . ?
O7 Ce1 O5 94.16(7) . . ?
O1 Ce1 O5 66.83(7) . . ?
O2W Ce1 O5 137.63(7) . . ?
O3 Ce1 O1 147.51(7) . 2_666 ?
O7 Ce1 O1 115.83(7) . 2_666 ?
O1 Ce1 O1 63.17(8) . 2_666 ?
O2W Ce1 O1 75.81(7) . 2_666 ?
O5 Ce1 O1 79.31(7) . 2_666 ?
O3 Ce1 O1W 77.28(7) . . ?
O7 Ce1 O1W 68.45(7) . . ?
O1 Ce1 O1W 126.26(7) . . ?
O2W Ce1 O1W 65.57(7) . . ?
O5 Ce1 O1W 138.81(8) . . ?
O1 Ce1 O1W 76.04(7) 2_666 . ?
O3 Ce1 O2 134.24(7) . 2_666 ?
O7 Ce1 O2 69.14(7) . 2_666 ?
O1 Ce1 O2 102.98(7) . 2_666 ?
O2W Ce1 O2 114.52(7) . 2_666 ?
O5 Ce1 O2 69.54(7) . 2_666 ?
O1 Ce1 O2 48.60(6) 2_666 2_666 ?
O1W Ce1 O2 69.38(7) . 2_666 ?
O3 Ce1 N1 62.68(7) . . ?
O7 Ce1 N1 124.76(7) . . ?
O1 Ce1 N1 60.66(7) . . ?
O2W Ce1 N1 66.57(7) . . ?
O5 Ce1 N1 97.98(7) . . ?
O1 Ce1 N1 119.35(7) 2_666 . ?
O1W Ce1 N1 122.83(7) . . ?
O2 Ce1 N1 163.03(7) 2_666 . ?
O3 Ce1 N2 74.00(7) . . ?
O7 Ce1 N2 59.88(7) . . ?
O1 Ce1 N2 107.01(7) . . ?
O2W Ce1 N2 143.23(8) . . ?
O5 Ce1 N2 60.36(7) . . ?
O1 Ce1 N2 137.83(7) 2_666 . ?
O1W Ce1 N2 126.72(7) . . ?
O2 Ce1 N2 101.77(7) 2_666 . ?
N1 Ce1 N2 80.55(7) . . ?
O3 Ce1 C2 150.27(7) . 2_666 ?
O7 Ce1 C2 93.00(7) . 2_666 ?
O1 Ce1 C2 81.50(7) . 2_666 ?
O2W Ce1 C2 97.22(8) . 2_666 ?
O5 Ce1 C2 70.13(8) . 2_666 ?
O1 Ce1 C2 24.72(7) 2_666 2_666 ?
O1W Ce1 C2 73.75(8) . 2_666 ?
O2 Ce1 C2 24.19(7) 2_666 2_666 ?
N1 Ce1 C2 141.66(7) . 2_666 ?
N2 Ce1 C2 119.19(8) . 2_666 ?
N1 C1 C2 114.0(2) . . ?
O2 C2 O1 122.0(3) . . ?
O2 C2 C1 120.2(3) . . ?
O1 C2 C1 117.7(3) . . ?
O2 C2 Ce1 66.00(16) . 2_666 ?
O1 C2 Ce1 57.25(15) . 2_666 ?
C1 C2 Ce1 164.74(19) . 2_666 ?
N1 C3 C4 113.8(3) . . ?
O4 C4 O3 125.3(3) . . ?
O4 C4 C3 116.1(3) . . ?
O3 C4 C3 118.5(3) . . ?
N2 C5 C6 112.7(3) . . ?
O6 C6 O5 124.9(3) . . ?
O6 C6 C5 118.2(3) . . ?
O5 C6 C5 116.9(3) . . ?
N2 C7 C8 112.0(2) . . ?
O8 C8 O7 124.7(3) . . ?
O8 C8 C7 117.7(3) . . ?
O7 C8 C7 117.5(3) . . ?
N1 C9 C10 116.5(2) . . ?
C11 C10 C9 116.0(3) . . ?
N2 C11 C10 115.4(2) . . ?
C3 N1 C1 110.0(2) . . ?
C3 N1 C9 109.9(2) . . ?
C1 N1 C9 107.4(2) . . ?
C3 N1 Ce1 109.34(17) . . ?
C1 N1 Ce1 109.06(16) . . ?
C9 N1 Ce1 111.11(17) . . ?
C7 N2 C5 108.7(2) . . ?
C7 N2 C11 110.2(2) . . ?
C5 N2 C11 108.0(2) . . ?
C7 N2 Ce1 106.27(16) . . ?
C5 N2 Ce1 104.69(17) . . ?
C11 N2 Ce1 118.61(18) . . ?
C2 O1 Ce1 123.91(18) . . ?
C2 O1 Ce1 98.03(17) . 2_666 ?
Ce1 O1 Ce1 116.83(7) . 2_666 ?
C2 O2 Ce1 89.81(18) . 2_666 ?
C4 O3 Ce1 129.62(19) . . ?
C6 O5 Ce1 124.09(19) . . ?
C8 O7 Ce1 123.35(18) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.113
_database_code_depnum_ccdc_archive 'CCDC 974204'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sad

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H58 K2 La2 N4 O31'
_chemical_formula_weight         1230.74

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'
K K 0.2009 0.2494 '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'

_symmetry_cell_setting           TRICLINIC
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0362(3)
_cell_length_b                   10.8215(4)
_cell_length_c                   11.7411(3)
_cell_angle_alpha                80.775(3)
_cell_angle_beta                 80.888(2)
_cell_angle_gamma                76.343(3)
_cell_volume                     1092.49(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9452
_cell_measurement_theta_min      2.7449
_cell_measurement_theta_max      32.2510

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             618
_exptl_absorpt_coefficient_mu    2.222
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6066
_exptl_absorpt_correction_T_max  0.8423
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9917
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4769
_reflns_number_gt                4473
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0356P)²+0.7423P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4769
_refine_ls_number_parameters     325
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.911770(15) 0.671887(14) 0.584766(13) 0.01086(6) Uani 1 1 d . . .
K1 K 0.75731(7) 1.07023(6) 0.50559(6) 0.01727(13) Uani 1 1 d . . .
C1 C 0.5087(3) 0.6772(3) 0.6850(3) 0.0171(6) Uani 1 1 d . . .
H1A H 0.4392 0.6686 0.7586 0.020 Uiso 1 1 calc R . .
H1B H 0.4552 0.6647 0.6218 0.020 Uiso 1 1 calc R . .
C2 C 0.5366(3) 0.8123(3) 0.6625(3) 0.0154(6) Uani 1 1 d . . .
C3 C 0.6368(3) 0.4665(3) 0.6324(3) 0.0180(6) Uani 1 1 d . . .
H3A H 0.5648 0.5001 0.5737 0.022 Uiso 1 1 calc R . .
H3B H 0.5932 0.4028 0.6898 0.022 Uiso 1 1 calc R . .
C4 C 0.7881(3) 0.3997(3) 0.5727(3) 0.0142(5) Uani 1 1 d . . .
C5 C 0.8621(3) 0.8385(3) 0.8294(3) 0.0168(6) Uani 1 1 d . . .
H5A H 0.9033 0.8582 0.8960 0.020 Uiso 1 1 calc R . .
H5B H 0.7488 0.8557 0.8467 0.020 Uiso 1 1 calc R . .
C6 C 0.9067(3) 0.9249(3) 0.7211(3) 0.0149(5) Uani 1 1 d . . .
C7 C 1.0873(3) 0.6674(3) 0.8278(3) 0.0170(6) Uani 1 1 d . . .
H7A H 1.1006 0.6602 0.9108 0.020 Uiso 1 1 calc R . .
H7B H 1.1365 0.7366 0.7848 0.020 Uiso 1 1 calc R . .
C8 C 1.1657(3) 0.5423(3) 0.7818(3) 0.0166(6) Uani 1 1 d . . .
C9 C 0.6637(3) 0.5218(3) 0.8163(3) 0.0180(6) Uani 1 1 d . . .
H9A H 0.7546 0.4498 0.8182 0.022 Uiso 1 1 calc R . .
H9B H 0.5726 0.4861 0.8495 0.022 Uiso 1 1 calc R . .
C10 C 0.6801(3) 0.6156(3) 0.8952(3) 0.0189(6) Uani 1 1 d . . .
H10A H 0.6261 0.5934 0.9733 0.023 Uiso 1 1 calc R . .
H10B H 0.6268 0.7026 0.8646 0.023 Uiso 1 1 calc R . .
C11 C 0.8434(3) 0.6209(3) 0.9092(3) 0.0186(6) Uani 1 1 d . . .
H11A H 0.8409 0.6530 0.9840 0.022 Uiso 1 1 calc R . .
H11B H 0.9065 0.5325 0.9143 0.022 Uiso 1 1 calc R . .
N1 N 0.6482(2) 0.5739(2) 0.6928(2) 0.0143(5) Uani 1 1 d . . .
N2 N 0.9208(2) 0.7017(2) 0.8158(2) 0.0141(5) Uani 1 1 d . . .
O1 O 0.6706(2) 0.83007(19) 0.63353(18) 0.0173(4) Uani 1 1 d . . .
O2 O 0.4181(2) 0.9008(2) 0.67119(19) 0.0206(4) Uani 1 1 d . . .
O3 O 0.9082(2) 0.43917(18) 0.58105(18) 0.0145(4) Uani 1 1 d . . .
O4 O 0.7920(2) 0.3132(2) 0.5138(2) 0.0216(5) Uani 1 1 d . . .
O5 O 0.9757(2) 0.87439(19) 0.63222(18) 0.0161(4) Uani 1 1 d . . .
O6 O 0.8695(2) 1.04333(19) 0.72481(19) 0.0204(4) Uani 1 1 d . . .
O7 O 1.1063(2) 0.5129(2) 0.7015(2) 0.0235(5) Uani 1 1 d . . .
O8 O 1.2832(2) 0.4783(2) 0.8218(2) 0.0284(5) Uani 1 1 d . . .
O1W O 0.9082(2) 0.8465(2) 0.40364(18) 0.0181(4) Uani 1 1 d D . .
H1W2 H 0.986(2) 0.878(3) 0.378(2) 0.022 Uiso 1 1 d D . .
H1W1 H 0.877(3) 0.821(3) 0.3489(19) 0.022 Uiso 1 1 d D . .
O2W O 0.7329(2) 0.6578(2) 0.44080(19) 0.0191(4) Uani 1 1 d D . .
H2W2 H 0.768(3) 0.612(2) 0.386(2) 0.023 Uiso 1 1 d D . .
H2W1 H 0.667(3) 0.723(2) 0.417(2) 0.023 Uiso 1 1 d D . .
O3W O 0.4717(5) 1.2276(3) 0.8500(4) 0.0702(10) Uani 1 1 d D . .
H3W1 H 0.377(2) 1.227(5) 0.845(5) 0.084 Uiso 1 1 d D . .
H3W2 H 0.472(5) 1.297(3) 0.876(5) 0.084 Uiso 1 1 d D . .
O4W O 0.9018(5) 0.7726(4) 0.1810(3) 0.0682(10) Uani 1 1 d D . .
H4W2 H 0.851(5) 0.850(2) 0.174(5) 0.082 Uiso 1 1 d D . .
H4W1 H 0.995(2) 0.771(5) 0.152(5) 0.082 Uiso 1 1 d D . .
O5W O 0.7962(5) 1.1930(3) 0.9048(3) 0.0683(10) Uani 1 1 d D . .
H5W1 H 0.850(6) 1.165(5) 0.961(3) 0.082 Uiso 1 1 d D . .
H5W2 H 0.812(6) 1.135(4) 0.860(4) 0.082 Uiso 1 1 d D . .
O6W O 0.7810(5) 1.0464(5) 0.1263(3) 0.0888(14) Uani 1 1 d D . .
H6W1 H 0.737(6) 1.064(7) 0.193(3) 0.107 Uiso 1 1 d D . .
H6W2 H 0.717(5) 1.029(7) 0.089(4) 0.107 Uiso 1 1 d D . .
O7W O 0.4814(2) 1.1425(2) 0.6388(2) 0.0250(5) Uani 1 1 d D . .
H7W2 H 0.458(4) 1.0702(18) 0.648(3) 0.030 Uiso 1 1 d D . .
H7W1 H 0.497(4) 1.160(3) 0.7031(17) 0.030 Uiso 1 1 d D . .
O8W O 0.4971(12) 0.9560(8) 0.9736(9) 0.091(3) Uani 0.50 1 d PD . .
H8W1 H 0.521(8) 0.877(2) 0.999(6) 0.109 Uiso 1 1 d D . .


_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 O1 2.4826(19) . ?
La1 O3 2.5336(19) . ?
La1 O7 2.551(2) . ?
La1 O5 2.5570(19) . ?
La1 O2W 2.561(2) . ?
La1 O3 2.5893(19) 2_766 ?
La1 O1W 2.607(2) . ?
La1 O4 2.774(2) 2_766 ?
La1 N2 2.799(2) . ?
La1 N1 2.865(2) . ?
K1 O4 2.738(2) 1_565 ?
K1 O7W 2.740(2) . ?
K1 O2 2.742(2) 2_676 ?
K1 O5 2.816(2) 2_776 ?
K1 O1W 2.830(2) . ?
K1 O6 2.861(2) . ?
K1 O5 2.923(2) . ?
K1 O1 2.994(2) . ?
C1 N1 1.478(3) . ?
C1 C2 1.516(4) . ?
C2 O1 1.257(3) . ?
C2 O2 1.259(3) . ?
C2 K1 3.439(3) 2_676 ?
C3 N1 1.486(4) . ?
C3 C4 1.508(4) . ?
C4 O4 1.241(3) . ?
C4 O3 1.279(3) . ?
C4 La1 3.042(3) 2_766 ?
C5 N2 1.475(3) . ?
C5 C6 1.512(4) . ?
C6 O6 1.252(3) . ?
C6 O5 1.262(3) . ?
C7 N2 1.485(3) . ?
C7 C8 1.512(4) . ?
C8 O8 1.238(3) . ?
C8 O7 1.271(4) . ?
C9 N1 1.485(4) . ?
C9 C10 1.525(4) . ?
C10 C11 1.525(4) . ?
C11 N2 1.481(4) . ?
O2 K1 2.742(2) 2_676 ?
O3 La1 2.5893(19) 2_766 ?
O4 K1 2.738(2) 1_545 ?
O4 La1 2.774(2) 2_766 ?
O5 K1 2.816(2) 2_776 ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 La1 O3 120.73(6) . . ?
O1 La1 O7 135.15(7) . . ?
O3 La1 O7 66.05(6) . . ?
O1 La1 O5 70.38(6) . . ?
O3 La1 O5 162.22(6) . . ?
O7 La1 O5 96.22(7) . . ?
O1 La1 O2W 74.70(7) . . ?
O3 La1 O2W 70.42(6) . . ?
O7 La1 O2W 135.91(7) . . ?
O5 La1 O2W 127.34(6) . . ?
O1 La1 O3 145.00(6) . 2_766 ?
O3 La1 O3 63.82(7) . 2_766 ?
O7 La1 O3 79.69(7) . 2_766 ?
O5 La1 O3 116.23(6) . 2_766 ?
O2W La1 O3 75.32(6) . 2_766 ?
O1 La1 O1W 77.30(7) . . ?
O3 La1 O1W 125.15(6) . . ?
O7 La1 O1W 139.04(7) . . ?
O5 La1 O1W 68.87(6) . . ?
O2W La1 O1W 65.85(7) . . ?
O3 La1 O1W 74.24(6) 2_766 . ?
O1 La1 O4 135.13(6) . 2_766 ?
O3 La1 O4 103.01(6) . 2_766 ?
O7 La1 O4 69.89(7) . 2_766 ?
O5 La1 O4 70.20(6) . 2_766 ?
O2W La1 O4 114.88(7) . 2_766 ?
O3 La1 O4 48.44(6) 2_766 2_766 ?
O1W La1 O4 69.16(6) . 2_766 ?
O1 La1 N2 76.35(7) . . ?
O3 La1 N2 107.20(7) . . ?
O7 La1 N2 60.61(7) . . ?
O5 La1 N2 59.90(7) . . ?
O2W La1 N2 143.52(7) . . ?
O3 La1 N2 138.00(6) 2_766 . ?
O1W La1 N2 127.65(7) . . ?
O4 La1 N2 101.27(6) 2_766 . ?
O1 La1 N1 62.54(6) . . ?
O3 La1 N1 60.08(6) . . ?
O7 La1 N1 96.62(7) . . ?
O5 La1 N1 124.16(7) . . ?
O2W La1 N1 66.48(7) . . ?
O3 La1 N1 119.49(6) 2_766 . ?
O1W La1 N1 123.62(6) . . ?
O4 La1 N1 162.31(6) 2_766 . ?
N2 La1 N1 80.68(7) . . ?
O1 La1 C4 149.30(7) . 2_766 ?
O3 La1 C4 81.94(7) . 2_766 ?
O7 La1 C4 70.78(7) . 2_766 ?
O5 La1 C4 93.77(7) . 2_766 ?
O2W La1 C4 96.93(7) . 2_766 ?
O3 La1 C4 24.61(7) 2_766 2_766 ?
O1W La1 C4 72.41(7) . 2_766 ?
O4 La1 C4 24.08(7) 2_766 2_766 ?
N2 La1 C4 119.13(7) . 2_766 ?
N1 La1 C4 141.57(7) . 2_766 ?
O1 La1 K1 44.54(5) . . ?
O3 La1 K1 154.48(4) . . ?
O7 La1 K1 139.41(5) . . ?
O5 La1 K1 43.19(4) . . ?
O2W La1 K1 84.44(5) . . ?
O3 La1 K1 114.79(4) 2_766 . ?
O1W La1 K1 41.31(5) . . ?
O4 La1 K1 91.24(4) 2_766 . ?
N2 La1 K1 90.26(5) . . ?
N1 La1 K1 106.37(5) . . ?
C4 La1 K1 106.08(5) 2_766 . ?
O4 K1 O7W 85.06(7) 1_565 . ?
O4 K1 O2 104.11(7) 1_565 2_676 ?
O7W K1 O2 84.52(7) . 2_676 ?
O4 K1 O5 67.10(6) 1_565 2_776 ?
O7W K1 O5 151.77(7) . 2_776 ?
O2 K1 O5 97.37(6) 2_676 2_776 ?
O4 K1 O1W 140.35(6) 1_565 . ?
O7W K1 O1W 134.50(7) . . ?
O2 K1 O1W 81.35(6) 2_676 . ?
O5 K1 O1W 73.26(6) 2_776 . ?
O4 K1 O6 77.97(6) 1_565 . ?
O7W K1 O6 81.82(7) . . ?
O2 K1 O6 165.96(6) 2_676 . ?
O5 K1 O6 96.20(6) 2_776 . ?
O1W K1 O6 106.11(6) . . ?
O4 K1 O5 112.34(6) 1_565 . ?
O7W K1 O5 112.64(7) . . ?
O2 K1 O5 140.49(6) 2_676 . ?
O5 K1 O5 83.63(6) 2_776 . ?
O1W K1 O5 61.01(6) . . ?
O6 K1 O5 45.11(6) . . ?
O4 K1 O1 148.05(7) 1_565 . ?
O7W K1 O1 72.95(6) . . ?
O2 K1 O1 96.69(6) 2_676 . ?
O5 K1 O1 134.18(6) 2_776 . ?
O1W K1 O1 66.14(6) . . ?
O6 K1 O1 76.22(6) . . ?
O5 K1 O1 58.80(5) . . ?
O4 K1 C6 100.63(7) 1_565 . ?
O7W K1 C6 91.37(7) . . ?
O2 K1 C6 154.44(7) 2_676 . ?
O5 K1 C6 98.04(7) 2_776 . ?
O1W K1 C6 83.73(7) . . ?
O6 K1 C6 23.95(6) . . ?
O5 K1 C6 24.07(6) . . ?
O1 K1 C6 58.16(6) . . ?
O4 K1 C2 91.13(7) 1_565 2_676 ?
O7W K1 C2 68.32(7) . 2_676 ?
O2 K1 C2 19.67(6) 2_676 2_676 ?
O5 K1 C2 106.16(7) 2_776 2_676 ?
O1W K1 C2 100.72(7) . 2_676 ?
O6 K1 C2 149.06(7) . 2_676 ?
O5 K1 C2 156.52(6) . 2_676 ?
O1 K1 C2 101.51(6) . 2_676 ?
C6 K1 C2 155.68(7) . 2_676 ?
O4 K1 La1 148.95(5) 1_565 . ?
O7W K1 La1 108.13(5) . . ?
O2 K1 La1 105.03(5) 2_676 . ?
O5 K1 La1 98.61(4) 2_776 . ?
O1W K1 La1 37.46(4) . . ?
O6 K1 La1 76.39(4) . . ?
O5 K1 La1 36.79(4) . . ?
O1 K1 La1 35.57(4) . . ?
C6 K1 La1 52.45(5) . . ?
C2 K1 La1 119.75(5) 2_676 . ?
O4 K1 K1 90.20(5) 1_565 2_776 ?
O7W K1 K1 147.46(6) . 2_776 ?
O2 K1 K1 127.71(5) 2_676 2_776 ?
O5 K1 K1 42.77(4) 2_776 2_776 ?
O1W K1 K1 58.61(4) . 2_776 ?
O6 K1 K1 65.72(4) . 2_776 ?
O5 K1 K1 40.87(4) . 2_776 ?
O1 K1 K1 96.02(4) . 2_776 ?
C6 K1 K1 57.88(5) . 2_776 ?
C2 K1 K1 144.08(6) 2_676 2_776 ?
La1 K1 K1 63.348(15) . 2_776 ?
N1 C1 C2 115.2(2) . . ?
O1 C2 O2 124.4(3) . . ?
O1 C2 C1 120.0(2) . . ?
O2 C2 C1 115.6(2) . . ?
O1 C2 K1 124.13(19) . 2_676 ?
O2 C2 K1 47.13(14) . 2_676 ?
C1 C2 K1 94.25(15) . 2_676 ?
N1 C3 C4 113.9(2) . . ?
O4 C4 O3 122.2(2) . . ?
O4 C4 C3 119.9(2) . . ?
O3 C4 C3 117.8(2) . . ?
O4 C4 La1 65.77(15) . 2_766 ?
O3 C4 La1 57.48(14) . 2_766 ?
C3 C4 La1 165.9(2) . 2_766 ?
N2 C5 C6 111.9(2) . . ?
O6 C6 O5 123.9(3) . . ?
O6 C6 C5 117.4(2) . . ?
O5 C6 C5 118.7(2) . . ?
O6 C6 K1 68.05(15) . . ?
O5 C6 K1 70.85(15) . . ?
C5 C6 K1 136.93(17) . . ?
N2 C7 C8 112.0(2) . . ?
O8 C8 O7 125.0(3) . . ?
O8 C8 C7 118.8(3) . . ?
O7 C8 C7 116.2(2) . . ?
N1 C9 C10 116.6(2) . . ?
C9 C10 C11 116.6(2) . . ?
N2 C11 C10 116.0(2) . . ?
C1 N1 C9 110.2(2) . . ?
C1 N1 C3 110.0(2) . . ?
C9 N1 C3 107.4(2) . . ?
C1 N1 La1 109.48(16) . . ?
C9 N1 La1 110.70(15) . . ?
C3 N1 La1 109.03(16) . . ?
C5 N2 C11 110.2(2) . . ?
C5 N2 C7 108.7(2) . . ?
C11 N2 C7 107.5(2) . . ?
C5 N2 La1 108.05(16) . . ?
C11 N2 La1 118.13(17) . . ?
C7 N2 La1 103.70(17) . . ?
C2 O1 La1 128.98(18) . . ?
C2 O1 K1 126.18(17) . . ?
La1 O1 K1 99.90(6) . . ?
C2 O2 K1 113.20(18) . 2_676 ?
C4 O3 La1 124.05(16) . . ?
C4 O3 La1 97.91(16) . 2_766 ?
La1 O3 La1 116.18(7) . 2_766 ?
C4 O4 K1 148.7(2) . 1_545 ?
C4 O4 La1 90.15(16) . 2_766 ?
K1 O4 La1 107.82(7) 1_545 2_766 ?
C6 O5 La1 120.25(17) . . ?
C6 O5 K1 126.75(17) . 2_776 ?
La1 O5 K1 111.90(7) . 2_776 ?
C6 O5 K1 85.08(16) . . ?
La1 O5 K1 100.02(6) . . ?
K1 O5 K1 96.37(6) 2_776 . ?
C6 O6 K1 88.00(17) . . ?
C8 O7 La1 123.54(18) . . ?
La1 O1W K1 101.23(7) . . ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.953
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.106
_database_code_depnum_ccdc_archive 'CCDC 974205'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sad

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H58 Ce2 K2 N4 O31'
_chemical_formula_weight         1233.16

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0204(5)
_cell_length_b                   10.7890(6)
_cell_length_c                   11.7467(5)
_cell_angle_alpha                80.869(4)
_cell_angle_beta                 80.717(4)
_cell_angle_gamma                76.388(5)
_cell_volume                     1087.82(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7209
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      32.70

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620
_exptl_absorpt_coefficient_mu    2.360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6496
_exptl_absorpt_correction_T_max  0.6496
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12971
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4979
_reflns_number_gt                4382
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0188P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4979
_refine_ls_number_parameters     325
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0455
_refine_ls_wR_factor_gt          0.0448
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ce1 Ce 0.589065(16) 0.328772(13) 0.915172(12) 0.01190(4) Uani 1 1 d . . .
K1 K 0.74284(6) -0.06979(5) 0.99565(5) 0.01853(11) Uani 1 1 d . . .
N1 N 0.8514(2) 0.42710(19) 0.80704(17) 0.0155(4) Uani 1 1 d . . .
N2 N 0.5804(2) 0.29850(19) 0.68552(17) 0.0157(4) Uani 1 1 d . . .
O1 O 0.82806(19) 0.17107(16) 0.86726(14) 0.0182(4) Uani 1 1 d . . .
O2 O 1.0809(2) 0.09962(17) 0.82831(15) 0.0219(4) Uani 1 1 d . . .
O3 O 0.59143(19) 0.56014(15) 0.92123(14) 0.0156(3) Uani 1 1 d . . .
O4 O 0.7069(2) 0.68764(17) 0.98777(16) 0.0239(4) Uani 1 1 d . . .
O5 O 0.5254(2) 0.12668(16) 0.86898(14) 0.0170(4) Uani 1 1 d . . .
O6 O 0.6308(2) -0.04345(16) 0.77672(15) 0.0219(4) Uani 1 1 d . . .
O7 O 0.3962(2) 0.48604(17) 0.80027(16) 0.0250(4) Uani 1 1 d . . .
O8 O 0.2198(2) 0.52361(19) 0.67929(17) 0.0322(5) Uani 1 1 d . . .
C1 C 0.9904(3) 0.3237(2) 0.8156(2) 0.0187(5) Uani 1 1 d . . .
H1A H 1.0429 0.3365 0.8793 0.022 Uiso 1 1 calc R . .
H1B H 1.0611 0.3322 0.7424 0.022 Uiso 1 1 calc R . .
C2 C 0.9632(3) 0.1881(2) 0.8376(2) 0.0163(5) Uani 1 1 d . . .
C3 C 0.8627(3) 0.5350(2) 0.8683(2) 0.0196(5) Uani 1 1 d . . .
H3A H 0.9060 0.5993 0.8110 0.024 Uiso 1 1 calc R . .
H3B H 0.9351 0.5013 0.9265 0.024 Uiso 1 1 calc R . .
C4 C 0.7118(3) 0.6005(2) 0.9283(2) 0.0161(5) Uani 1 1 d . . .
C5 C 0.6401(3) 0.1616(2) 0.6717(2) 0.0186(5) Uani 1 1 d . . .
H5A H 0.7536 0.1447 0.6546 0.022 Uiso 1 1 calc R . .
H5B H 0.5996 0.1415 0.6049 0.022 Uiso 1 1 calc R . .
C6 C 0.5945(3) 0.0750(2) 0.7801(2) 0.0158(5) Uani 1 1 d . . .
C7 C 0.4146(3) 0.3321(2) 0.6735(2) 0.0187(5) Uani 1 1 d . . .
H7A H 0.3651 0.2628 0.7168 0.022 Uiso 1 1 calc R . .
H7B H 0.4016 0.3386 0.5904 0.022 Uiso 1 1 calc R . .
C8 C 0.3358(3) 0.4584(2) 0.7192(2) 0.0193(5) Uani 1 1 d . . .
C9 C 0.8372(3) 0.4791(2) 0.6835(2) 0.0217(5) Uani 1 1 d . . .
H9A H 0.9289 0.5148 0.6508 0.026 Uiso 1 1 calc R . .
H9B H 0.7464 0.5515 0.6814 0.026 Uiso 1 1 calc R . .
C10 C 0.8213(3) 0.3849(3) 0.6038(2) 0.0213(5) Uani 1 1 d . . .
H10A H 0.8748 0.4079 0.5256 0.026 Uiso 1 1 calc R . .
H10B H 0.8755 0.2977 0.6337 0.026 Uiso 1 1 calc R . .
C11 C 0.6580(3) 0.3792(2) 0.5912(2) 0.0206(5) Uani 1 1 d . . .
H11A H 0.5949 0.4679 0.5861 0.025 Uiso 1 1 calc R . .
H11B H 0.6600 0.3467 0.5167 0.025 Uiso 1 1 calc R . .
O1W O 0.7676(2) 0.34251(17) 1.05797(15) 0.0203(4) Uani 1 1 d D . .
O2W O 0.5915(2) 0.15519(17) 1.09533(14) 0.0191(4) Uani 1 1 d D . .
O3W O 1.0194(2) -0.14291(18) 0.86126(16) 0.0260(4) Uani 1 1 d D . .
O4W O 0.7032(5) -0.1923(3) 0.5949(2) 0.0788(10) Uani 1 1 d D . .
O5W O 0.5985(4) 0.2269(3) 1.3190(2) 0.0707(9) Uani 1 1 d D . .
O6W O 1.0293(4) -0.2290(3) 0.6511(2) 0.0737(9) Uani 1 1 d D . .
O7W O 1.2805(4) 0.0453(4) 0.6259(3) 0.0925(12) Uani 1 1 d D . .
O8W O 0.9969(11) 0.9527(7) 0.4766(8) 0.100(3) Uani 0.50 1 d PD . .
H1W1 H 0.837(4) 0.280(3) 1.081(4) 0.120 Uiso 1 1 d D . .
H1W2 H 0.731(5) 0.389(4) 1.112(3) 0.120 Uiso 1 1 d D . .
H2W1 H 0.508(4) 0.130(5) 1.119(4) 0.120 Uiso 1 1 d D . .
H2W2 H 0.626(5) 0.173(5) 1.152(3) 0.120 Uiso 1 1 d D . .
H3W1 H 1.041(6) -0.069(2) 0.851(4) 0.120 Uiso 1 1 d D . .
H3W2 H 1.008(6) -0.161(4) 0.795(2) 0.120 Uiso 1 1 d D . .
H4W1 H 0.673(6) -0.131(3) 0.637(3) 0.120 Uiso 1 1 d D . .
H4W2 H 0.676(6) -0.165(4) 0.527(2) 0.120 Uiso 1 1 d D . .
H5W1 H 0.646(5) 0.149(2) 1.334(5) 0.120 Uiso 1 1 d D . .
H5W2 H 0.505(2) 0.235(4) 1.348(5) 0.120 Uiso 1 1 d D . .
H6W1 H 1.1263(16) -0.241(6) 0.651(4) 0.120 Uiso 1 1 d D . .
H6W2 H 1.005(5) -0.206(5) 0.583(2) 0.120 Uiso 1 1 d D . .
H7W1 H 1.212(4) 0.041(6) 0.585(3) 0.120 Uiso 1 1 d D . .
H7W2 H 1.237(5) 0.061(5) 0.6935(19) 0.120 Uiso 1 1 d D . .
H8W1 H 0.979(7) 1.017(4) 0.425(4) 0.120 Uiso 1 1 d D . .


_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




Ce1 O1 2.4587(17) . ?
Ce1 O3 2.5137(16) . ?
Ce1 O7 2.5237(18) . ?
Ce1 O5 2.5383(16) . ?
Ce1 O1W 2.5477(17) . ?
Ce1 O3 2.5658(16) 2_667 ?
Ce1 O2W 2.5931(17) . ?
Ce1 O4 2.7633(18) 2_667 ?
Ce1 N2 2.7839(19) . ?
Ce1 N1 2.8498(19) . ?
Ce1 C4 3.031(3) 2_667 ?
K1 O4 2.7293(17) 1_545 ?
K1 O2 2.7418(18) 2_757 ?
K1 O3W 2.745(2) . ?
K1 O5 2.8124(17) 2_657 ?
K1 O2W 2.8200(19) . ?
K1 O6 2.8612(18) . ?
K1 O5 2.9218(18) . ?
K1 O1 2.9901(17) . ?
N1 C1 1.474(3) . ?
N1 C9 1.485(3) . ?
N1 C3 1.493(3) . ?
N2 C5 1.473(3) . ?
N2 C7 1.478(3) . ?
N2 C11 1.486(3) . ?
O1 C2 1.261(3) . ?
O2 C2 1.253(3) . ?
O2 K1 2.7418(18) 2_757 ?
O3 C4 1.280(3) . ?
O3 Ce1 2.5658(16) 2_667 ?
O4 C4 1.246(3) . ?
O4 K1 2.7293(17) 1_565 ?
O4 Ce1 2.7633(18) 2_667 ?
O5 C6 1.265(3) . ?
O5 K1 2.8124(17) 2_657 ?
O6 C6 1.248(3) . ?
O7 C8 1.276(3) . ?
O8 C8 1.231(3) . ?
C1 C2 1.515(3) . ?
C3 C4 1.499(3) . ?
C4 Ce1 3.031(2) 2_667 ?
C5 C6 1.516(3) . ?
C7 C8 1.518(4) . ?
C9 C10 1.531(3) . ?
C10 C11 1.520(3) . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 O3 121.21(5) . . ?
O1 Ce1 O7 135.41(6) . . ?
O3 Ce1 O7 66.31(5) . . ?
O1 Ce1 O5 70.28(5) . . ?
O3 Ce1 O5 162.64(5) . . ?
O7 Ce1 O5 96.33(6) . . ?
O1 Ce1 O1W 74.48(6) . . ?
O3 Ce1 O1W 70.28(6) . . ?
O7 Ce1 O1W 136.10(6) . . ?
O5 Ce1 O1W 127.02(5) . . ?
O1 Ce1 O3 145.20(5) . 2_667 ?
O3 Ce1 O3 63.22(6) . 2_667 ?
O7 Ce1 O3 79.25(6) . 2_667 ?
O5 Ce1 O3 115.96(5) . 2_667 ?
O1W Ce1 O3 75.83(6) . 2_667 ?
O1 Ce1 O2W 77.19(6) . . ?
O3 Ce1 O2W 124.54(5) . . ?
O7 Ce1 O2W 138.81(6) . . ?
O5 Ce1 O2W 68.66(5) . . ?
O1W Ce1 O2W 65.82(5) . . ?
O3 Ce1 O2W 74.37(5) 2_667 . ?
O1 Ce1 O4 134.59(5) . 2_667 ?
O3 Ce1 O4 103.01(5) . 2_667 ?
O7 Ce1 O4 69.71(6) . 2_667 ?
O5 Ce1 O4 69.62(5) . 2_667 ?
O1W Ce1 O4 115.40(6) . 2_667 ?
O3 Ce1 O4 48.73(5) 2_667 2_667 ?
O2W Ce1 O4 69.11(6) . 2_667 ?
O1 Ce1 N2 76.51(6) . . ?
O3 Ce1 N2 107.80(5) . . ?
O7 Ce1 N2 60.65(6) . . ?
O5 Ce1 N2 60.09(5) . . ?
O1W Ce1 N2 143.46(6) . . ?
O3 Ce1 N2 137.58(6) 2_667 . ?
O2W Ce1 N2 127.66(5) . . ?
O4 Ce1 N2 100.76(5) 2_667 . ?
O1 Ce1 N1 62.89(6) . . ?
O3 Ce1 N1 60.43(5) . . ?
O7 Ce1 N1 96.54(6) . . ?
O5 Ce1 N1 124.34(5) . . ?
O1W Ce1 N1 66.60(6) . . ?
O3 Ce1 N1 119.60(5) 2_667 . ?
O2W Ce1 N1 123.91(6) . . ?
O4 Ce1 N1 162.45(5) 2_667 . ?
N2 Ce1 N1 80.63(5) . . ?
O1 Ce1 C4 149.00(6) . 2_667 ?
O3 Ce1 C4 81.70(6) . 2_667 ?
O7 Ce1 C4 70.57(6) . 2_667 ?
O5 Ce1 C4 93.35(6) . 2_667 ?
O1W Ce1 C4 97.35(6) . 2_667 ?
O3 Ce1 C4 24.68(6) 2_667 2_667 ?
O2W Ce1 C4 72.29(6) . 2_667 ?
O4 Ce1 C4 24.28(5) 2_667 2_667 ?
N2 Ce1 C4 118.81(6) . 2_667 ?
N1 Ce1 C4 141.77(6) . 2_667 ?
O1 Ce1 K1 44.46(4) . . ?
O3 Ce1 K1 154.14(4) . . ?
O7 Ce1 K1 139.53(4) . . ?
O5 Ce1 K1 43.20(4) . . ?
O1W Ce1 K1 84.10(4) . . ?
O3 Ce1 K1 114.72(4) 2_667 . ?
O2W Ce1 K1 41.12(4) . . ?
O4 Ce1 K1 90.87(4) 2_667 . ?
N2 Ce1 K1 90.52(4) . . ?
N1 Ce1 K1 106.64(4) . . ?
C4 Ce1 K1 105.75(4) 2_667 . ?
O4 K1 O2 103.96(6) 1_545 2_757 ?
O4 K1 O3W 85.11(6) 1_545 . ?
O2 K1 O3W 84.50(6) 2_757 . ?
O4 K1 O5 66.32(5) 1_545 2_657 ?
O2 K1 O5 98.13(5) 2_757 2_657 ?
O3W K1 O5 151.16(5) . 2_657 ?
O4 K1 O2W 140.35(5) 1_545 . ?
O2 K1 O2W 82.10(5) 2_757 . ?
O3W K1 O2W 134.50(5) . . ?
O5 K1 O2W 74.04(5) 2_657 . ?
O4 K1 O6 77.91(5) 1_545 . ?
O2 K1 O6 165.81(6) 2_757 . ?
O3W K1 O6 81.63(6) . . ?
O5 K1 O6 95.48(5) 2_657 . ?
O2W K1 O6 105.63(5) . . ?
O4 K1 O5 112.36(5) 1_545 . ?
O2 K1 O5 140.71(5) 2_757 . ?
O3W K1 O5 112.36(5) . . ?
O5 K1 O5 83.63(5) 2_657 . ?
O2W K1 O5 60.51(5) . . ?
O6 K1 O5 45.12(5) . . ?
O4 K1 O1 148.08(5) 1_545 . ?
O2 K1 O1 97.14(5) 2_757 . ?
O3W K1 O1 73.25(5) . . ?
O5 K1 O1 134.14(5) 2_657 . ?
O2W K1 O1 65.65(5) . . ?
O6 K1 O1 75.98(5) . . ?
O5 K1 O1 58.22(5) . . ?
O4 K1 C6 100.52(6) 1_545 . ?
O2 K1 C6 154.63(6) 2_757 . ?
O3W K1 C6 91.09(6) . . ?
O5 K1 C6 97.68(6) 2_657 . ?
O2W K1 C6 83.34(6) . . ?
O6 K1 C6 23.88(5) . . ?
O5 K1 C6 24.14(5) . . ?
O1 K1 C6 57.81(5) . . ?
O4 K1 C2 91.05(6) 1_545 2_757 ?
O2 K1 C2 19.60(5) 2_757 2_757 ?
O3W K1 C2 68.36(6) . 2_757 ?
O5 K1 C2 106.68(5) 2_657 2_757 ?
O2W K1 C2 101.39(6) . 2_757 ?
O6 K1 C2 148.87(6) . 2_757 ?
O5 K1 C2 156.58(5) . 2_757 ?
O1 K1 C2 101.99(5) . 2_757 ?
C6 K1 C2 155.58(6) . 2_757 ?
O4 K1 Ce1 148.68(4) 1_545 . ?
O2 K1 Ce1 105.50(4) 2_757 . ?
O3W K1 Ce1 108.01(4) . . ?
O5 K1 Ce1 98.98(4) 2_657 . ?
O2W K1 Ce1 37.21(3) . . ?
O6 K1 Ce1 76.17(4) . . ?
O5 K1 Ce1 36.49(3) . . ?
O1 K1 Ce1 35.16(3) . . ?
C6 K1 Ce1 52.31(4) . . ?
C2 K1 Ce1 120.12(4) 2_757 . ?
O4 K1 K1 89.76(4) 1_545 2_657 ?
O2 K1 K1 128.47(4) 2_757 2_657 ?
O3W K1 K1 146.76(5) . 2_657 ?
O5 K1 K1 42.79(4) 2_657 2_657 ?
O2W K1 K1 58.84(4) . 2_657 ?
O6 K1 K1 65.19(4) . 2_657 ?
O5 K1 K1 40.84(3) . 2_657 ?
O1 K1 K1 95.64(4) . 2_657 ?
C6 K1 K1 57.60(5) . 2_657 ?
C2 K1 K1 144.69(5) 2_757 2_657 ?
Ce1 K1 K1 63.462(14) . 2_657 ?
C1 N1 C9 110.40(19) . . ?
C1 N1 C3 109.72(18) . . ?
C9 N1 C3 107.51(18) . . ?
C1 N1 Ce1 109.06(13) . . ?
C9 N1 Ce1 111.22(14) . . ?
C3 N1 Ce1 108.90(13) . . ?
C5 N2 C7 108.75(19) . . ?
C5 N2 C11 109.74(19) . . ?
C7 N2 C11 107.32(19) . . ?
C5 N2 Ce1 108.09(14) . . ?
C7 N2 Ce1 103.99(14) . . ?
C11 N2 Ce1 118.50(14) . . ?
C2 O1 Ce1 129.27(15) . . ?
C2 O1 K1 125.56(15) . . ?
Ce1 O1 K1 100.38(5) . . ?
C2 O2 K1 113.17(15) . 2_757 ?
C4 O3 Ce1 124.16(15) . . ?
C4 O3 Ce1 98.46(14) . 2_667 ?
Ce1 O3 Ce1 116.78(6) . 2_667 ?
C4 O4 K1 148.36(16) . 1_565 ?
C4 O4 Ce1 89.99(14) . 2_667 ?
K1 O4 Ce1 108.48(6) 1_565 2_667 ?
C6 O5 Ce1 120.53(14) . . ?
C6 O5 K1 125.58(14) . 2_657 ?
Ce1 O5 K1 112.71(6) . 2_657 ?
C6 O5 K1 85.00(14) . . ?
Ce1 O5 K1 100.31(5) . . ?
K1 O5 K1 96.37(5) 2_657 . ?
C6 O6 K1 87.99(14) . . ?
C8 O7 Ce1 124.54(16) . . ?
N1 C1 C2 115.50(19) . . ?
O2 C2 O1 124.6(2) . . ?
O2 C2 C1 116.0(2) . . ?
O1 C2 C1 119.3(2) . . ?
O2 C2 K1 47.23(12) . 2_757 ?
O1 C2 K1 124.09(15) . 2_757 ?
C1 C2 K1 94.51(14) . 2_757 ?
N1 C3 C4 113.68(19) . . ?
O4 C4 O3 121.7(2) . . ?
O4 C4 C3 120.0(2) . . ?
O3 C4 C3 118.3(2) . . ?
O4 C4 Ce1 65.74(13) . 2_667 ?
O3 C4 Ce1 56.86(12) . 2_667 ?
C3 C4 Ce1 166.35(16) . 2_667 ?
N2 C5 C6 111.61(19) . . ?
O6 C6 O5 124.1(2) . . ?
O6 C6 C5 117.6(2) . . ?
O5 C6 C5 118.3(2) . . ?
O6 C6 K1 68.14(13) . . ?
O5 C6 K1 70.86(13) . . ?
C5 C6 K1 136.86(16) . . ?
N2 C7 C8 111.62(19) . . ?
O8 C8 O7 125.3(3) . . ?
O8 C8 C7 119.5(2) . . ?
O7 C8 C7 115.2(2) . . ?
N1 C9 C10 116.7(2) . . ?
C11 C10 C9 116.1(2) . . ?
N2 C11 C10 116.1(2) . . ?
Ce1 O2W K1 101.67(6) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.092
_database_code_depnum_ccdc_archive 'CCDC 974206'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sad
_audit_creation_date             2013-10-31
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C44 H68 La4 N8 O38, 2(Sr), 24(H2 O)'
_chemical_formula_sum            'C44 H116 La4 N8 O62 Sr2'
_chemical_formula_weight         2480.33
_chemical_melting_point          ?
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'
La La -0.2871 2.4523 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.8949(3)
_cell_length_b                   14.4341(4)
_cell_length_c                   15.4414(5)
_cell_angle_alpha                72.312(3)
_cell_angle_beta                 71.264(3)
_cell_angle_gamma                76.982(2)
_cell_volume                     2168.85(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    3.262
_exptl_absorpt_correction_T_max  0.8539
_exptl_absorpt_correction_T_min  0.5615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29946
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.98
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7859
_reflns_number_total             9380
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         9380
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.076
_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)+(0.0210P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0753
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.56958(2) 0.348281(17) 0.473801(17) 0.01018(7) Uani 1 1 d . . .
La2 La 0.17623(2) 0.068364(18) 0.896571(17) 0.01147(7) Uani 1 1 d . . .
Sr1 Sr 0.36151(4) 0.09656(3) 0.53964(3) 0.01226(9) Uani 1 1 d . . .
C1 C 0.7314(4) 0.2135(3) 0.2971(3) 0.0152(9) Uani 1 1 d . . .
H1A H 0.8070 0.1799 0.3225 0.018 Uiso 1 1 calc R . .
H1B H 0.7509 0.2042 0.2328 0.018 Uiso 1 1 calc R . .
C2 C 0.6103(4) 0.1673(3) 0.3598(3) 0.0127(9) Uani 1 1 d . . .
C3 C 0.6264(4) 0.3706(3) 0.2303(3) 0.0172(10) Uani 1 1 d . . .
H3A H 0.5538 0.3325 0.2456 0.021 Uiso 1 1 calc R . .
H3B H 0.6759 0.3751 0.1634 0.021 Uiso 1 1 calc R . .
C4 C 0.5707(4) 0.4734(3) 0.2442(3) 0.0173(10) Uani 1 1 d . . .
C5 C 0.8153(4) 0.4477(3) 0.5156(3) 0.0168(10) Uani 1 1 d . . .
H5A H 0.8984 0.4758 0.4922 0.020 Uiso 1 1 calc R . .
H5B H 0.8009 0.4178 0.5843 0.020 Uiso 1 1 calc R . .
C6 C 0.7049(4) 0.5294(3) 0.5003(3) 0.0145(9) Uani 1 1 d . . .
C7 C 0.8920(4) 0.2758(3) 0.5182(3) 0.0160(10) Uani 1 1 d . . .
H7A H 0.8806 0.2788 0.5835 0.019 Uiso 1 1 calc R . .
H7B H 0.9870 0.2689 0.4864 0.019 Uiso 1 1 calc R . .
C8 C 0.8395(4) 0.1851(3) 0.5222(3) 0.0155(9) Uani 1 1 d . . .
C9 C 0.8412(4) 0.3563(3) 0.2445(3) 0.0174(10) Uani 1 1 d . . .
H9A H 0.8242 0.4284 0.2199 0.021 Uiso 1 1 calc R . .
H9B H 0.8853 0.3278 0.1895 0.021 Uiso 1 1 calc R . .
C10 C 0.9350(4) 0.3343(3) 0.3050(3) 0.0205(10) Uani 1 1 d . . .
H10A H 1.0248 0.3379 0.2626 0.025 Uiso 1 1 calc R . .
H10B H 0.9321 0.2660 0.3442 0.025 Uiso 1 1 calc R . .
C11 C 0.9096(4) 0.4016(3) 0.3703(3) 0.0192(10) Uani 1 1 d . . .
H11A H 0.9955 0.4107 0.3733 0.023 Uiso 1 1 calc R . .
H11B H 0.8677 0.4667 0.3407 0.023 Uiso 1 1 calc R . .
C12 C 0.2921(4) 0.2856(3) 0.7380(3) 0.0145(9) Uani 1 1 d . . .
H12A H 0.3523 0.2813 0.7758 0.017 Uiso 1 1 calc R . .
H12B H 0.2883 0.3518 0.6943 0.017 Uiso 1 1 calc R . .
C13 C 0.3429(4) 0.2089(3) 0.6822(3) 0.0126(9) Uani 1 1 d . . .
C14 C 0.0704(4) 0.2875(3) 0.7423(3) 0.0218(11) Uani 1 1 d . . .
H14A H 0.1205 0.2715 0.6815 0.026 Uiso 1 1 calc R . .
H14B H 0.0346 0.3582 0.7284 0.026 Uiso 1 1 calc R . .
C15 C -0.0420(4) 0.2285(3) 0.7872(3) 0.0185(10) Uani 1 1 d . . .
C16 C 0.1015(4) 0.0942(3) 1.1369(3) 0.0192(10) Uani 1 1 d . . .
H16A H 0.0705 0.1360 1.1821 0.023 Uiso 1 1 calc R . .
H16B H 0.1591 0.0358 1.1627 0.023 Uiso 1 1 calc R . .
C17 C -0.0141(4) 0.0615(3) 1.1278(3) 0.0144(9) Uani 1 1 d . . .
C18 C 0.3140(4) 0.1404(4) 1.0483(3) 0.0245(11) Uani 1 1 d . . .
H18A H 0.3345 0.0783 1.0942 0.029 Uiso 1 1 calc R . .
H18B H 0.3225 0.1953 1.0710 0.029 Uiso 1 1 calc R . .
C19 C 0.4123(4) 0.1413(3) 0.9539(3) 0.0166(10) Uani 1 1 d . . .
C20 C 0.1118(5) 0.3411(3) 0.8605(3) 0.0234(11) Uani 1 1 d . . .
H20A H 0.0165 0.3403 0.8884 0.028 Uiso 1 1 calc R . .
H20B H 0.1239 0.4075 0.8185 0.028 Uiso 1 1 calc R . .
C21 C 0.1728(5) 0.3264(3) 0.9398(3) 0.0238(11) Uani 1 1 d . . .
H21A H 0.1637 0.3909 0.9530 0.029 Uiso 1 1 calc R . .
H21B H 0.2676 0.3037 0.9175 0.029 Uiso 1 1 calc R . .
C22 C 0.1165(5) 0.2540(3) 1.0324(3) 0.0249(11) Uani 1 1 d . . .
H22A H 0.1216 0.2776 1.0848 0.030 Uiso 1 1 calc R . .
H22B H 0.0225 0.2564 1.0388 0.030 Uiso 1 1 calc R . .
N1 N 0.7136(3) 0.3195(2) 0.2914(2) 0.0130(8) Uani 1 1 d . . .
N2 N 0.8281(3) 0.3701(2) 0.4679(3) 0.0136(8) Uani 1 1 d . . .
N3 N 0.1605(3) 0.2701(3) 0.8011(3) 0.0161(8) Uani 1 1 d . . .
N4 N 0.1777(3) 0.1495(3) 1.0458(3) 0.0169(8) Uani 1 1 d . . .
O1 O 0.5243(3) 0.2152(2) 0.4138(2) 0.0135(6) Uani 1 1 d . . .
O2 O 0.6035(3) 0.0825(2) 0.3570(2) 0.0174(7) Uani 1 1 d . . .
O3 O 0.5406(3) 0.4808(2) 0.3283(2) 0.0219(7) Uani 1 1 d . . .
O4 O 0.5531(3) 0.5424(2) 0.1762(2) 0.0319(9) Uani 1 1 d . . .
O5 O 0.6239(3) 0.5176(2) 0.4627(2) 0.0145(7) Uani 1 1 d . . .
O6 O 0.6913(3) 0.6047(2) 0.5285(2) 0.0235(8) Uani 1 1 d . . .
O7 O 0.7305(3) 0.1977(2) 0.5029(2) 0.0164(7) Uani 1 1 d . . .
O8 O 0.9045(3) 0.1046(2) 0.5468(3) 0.0260(8) Uani 1 1 d . . .
O9 O 0.4234(3) 0.2275(2) 0.6017(2) 0.0178(7) Uani 1 1 d . . .
O10 O 0.2989(3) 0.1267(2) 0.7169(2) 0.0165(7) Uani 1 1 d . . .
O11 O -0.0340(3) 0.1570(2) 0.8577(2) 0.0216(7) Uani 1 1 d . . .
O12 O -0.1352(3) 0.2535(2) 0.7512(3) 0.0321(9) Uani 1 1 d . . .
O13 O -0.0218(3) 0.0685(2) 1.0455(2) 0.0147(6) Uani 1 1 d . . .
O14 O -0.0970(3) 0.0236(2) 1.1998(2) 0.0197(7) Uani 1 1 d . . .
O15 O 0.3829(3) 0.1163(2) 0.8926(2) 0.0192(7) Uani 1 1 d . . .
O16 O 0.5225(3) 0.1656(2) 0.9413(2) 0.0221(7) Uani 1 1 d . . .
O1W O 0.5832(3) 0.3469(2) 0.6330(2) 0.0168(7) Uani 1 1 d D . .
H1WA H 0.547(4) 0.3956(18) 0.657(3) 0.025 Uiso 1 1 d D . .
H1WB H 0.594(4) 0.2958(17) 0.677(2) 0.025 Uiso 1 1 d D . .
O2W O 0.2411(3) -0.0652(2) 1.0306(2) 0.0201(7) Uani 1 1 d . . .
H2WA H 0.1806 -0.1059 1.0590 0.030 Uiso 1 1 d R . .
H2WB H 0.3173 -0.1005 1.0084 0.030 Uiso 1 1 d R . .
O3W O 0.3606(3) -0.0583(2) 0.8272(2) 0.0207(7) Uani 1 1 d . . .
H3WA H 0.3582 -0.0633 0.7715 0.025 Uiso 1 1 d R . .
H3WB H 0.3753 -0.1124 0.8575 0.025 Uiso 1 1 d R . .
O4W O 0.1246(3) 0.0754(3) 0.6140(2) 0.0335(9) Uani 1 1 d . . .
H4WA H 0.0665 0.0815 0.5828 0.040 Uiso 1 1 d R . .
H4WB H 0.0799 0.0317 0.6755 0.040 Uiso 1 1 d R . .
O5W O 0.2391(3) 0.1962(2) 0.4197(3) 0.0308(9) Uani 1 1 d G . .
H5WA H 0.2017 0.1640 0.3982 0.046 Uiso 1 1 d G . .
H5WB H 0.2229 0.2588 0.3948 0.046 Uiso 1 1 d G . .
O6W O 0.6082(3) 0.0326(2) 0.5544(2) 0.0161(7) Uani 1 1 d G . .
H6WA H 0.6114 0.0109 0.6129 0.024 Uiso 1 1 d G . .
H6WB H 0.6536 0.0830 0.5320 0.024 Uiso 1 1 d G . .
O7W' O 0.2831(13) 0.4712(10) 1.0071(9) 0.067(4) Uani 0.40 1 d P . .
O7W O 0.3794(9) 0.4780(6) 1.0004(5) 0.063(2) Uani 0.60 1 d P . .
H7W H 0.4149 0.4566 0.9342 0.075 Uiso 1 1 d R . .
H7W' H 0.4058 0.4079 1.0199 0.075 Uiso 1 1 d R . .
O8W O 0.7816(6) 0.3495(5) 0.9784(5) 0.099(2) Uani 1 1 d G . .
H8WA H 0.8169 0.2987 1.0143 0.149 Uiso 1 1 d G . .
H8WB H 0.6980 0.3477 0.9923 0.149 Uiso 1 1 d G . .
O9W O 0.7150(5) 0.4156(3) 0.7994(4) 0.0685(15) Uani 1 1 d D . .
H9WA H 0.646(4) 0.427(5) 0.780(4) 0.103 Uiso 1 1 d D . .
O10W O 0.3324(5) 0.3231(4) 1.1530(3) 0.0633(13) Uani 1 1 d G . .
H10C H 0.3148 0.3509 1.1991 0.095 Uiso 1 1 d G . .
H10D H 0.2802 0.2797 1.1680 0.095 Uiso 1 1 d G . .
O11W O 0.2525(5) 0.3987(3) 0.3114(3) 0.0464(11) Uani 1 1 d GD . .
H11C H 0.2726 0.3853 0.3645 0.070 Uiso 1 1 d GD . .
H11D H 0.2478 0.4566 0.2681 0.070 Uiso 1 1 d GD . .
O12W O 0.5745(4) 0.2403(3) 1.0727(3) 0.0383(9) Uani 1 1 d G . .
H12C H 0.5538 0.2209 1.0318 0.057 Uiso 1 1 d G . .
H12D H 0.5124 0.2687 1.1053 0.057 Uiso 1 1 d G . .
O13W O 0.8678(4) -0.0923(2) 0.6500(3) 0.0324(9) Uani 1 1 d G . .
H13A H 0.8978 -0.0469 0.6002 0.049 Uiso 1 1 d G . .
H13B H 0.7993 -0.0666 0.6874 0.049 Uiso 1 1 d G . .
O14W O 0.6159(3) 0.0019(2) 0.7389(2) 0.0258(8) Uani 1 1 d G . .
H14C H 0.5349 -0.0008 0.7720 0.039 Uiso 1 1 d G . .
H14D H 0.6367 0.0554 0.7419 0.039 Uiso 1 1 d G . .
O15W O 0.6542(3) 0.1795(3) 0.7556(2) 0.0232(7) Uani 1 1 d D . .
H15A H 0.606(3) 0.189(4) 0.8086(18) 0.035 Uiso 1 1 d D . .
H15B H 0.7335(14) 0.180(4) 0.751(3) 0.035 Uiso 1 1 d D . .
H9WB H 0.702(5) 0.372(3) 0.852(2) 0.035 Uiso 1 1 d D . .


_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 Sr1 4.4000(5) . ?
La1 C6 3.082(4) 2_666 ?
La1 N1 2.854(4) . ?
La1 N2 2.874(3) . ?
La1 O1 2.568(3) . ?
La1 O3 2.526(3) . ?
La1 O5 2.672(3) 2_666 ?
La1 O5 2.585(3) . ?
La1 O6 2.779(3) 2_666 ?
La1 O7 2.489(3) . ?
La1 O9 2.572(3) . ?
La1 O1W 2.504(3) . ?
La2 C17 3.020(4) 2_557 ?
La2 N3 2.831(3) . ?
La2 N4 2.890(4) . ?
La2 O10 2.626(3) . ?
La2 O11 2.517(3) . ?
La2 O13 2.644(3) 2_557 ?
La2 O13 2.599(3) . ?
La2 O14 2.696(3) 2_557 ?
La2 O15 2.478(3) . ?
La2 O2W 2.530(3) . ?
La2 O3W 2.584(3) . ?
Sr1 Sr1 3.7796(8) 2_656 ?
Sr1 C2 3.285(4) . ?
Sr1 C13 3.042(4) . ?
Sr1 O1 2.643(3) . ?
Sr1 O2 2.610(3) 2_656 ?
Sr1 O2 3.206(3) . ?
Sr1 O9 2.653(3) . ?
Sr1 O10 2.746(3) . ?
Sr1 O4W 2.513(3) . ?
Sr1 O5W 2.526(3) . ?
Sr1 O6W 2.698(3) . ?
Sr1 O6W 2.600(3) 2_656 ?
C1 C2 1.518(6) . ?
C1 N1 1.477(5) . ?
C2 O1 1.268(5) . ?
C2 O2 1.258(5) . ?
C3 C4 1.524(6) . ?
C3 N1 1.475(5) . ?
C4 O3 1.266(5) . ?
C4 O4 1.241(5) . ?
C5 C6 1.506(6) . ?
C5 N2 1.477(6) . ?
C6 La1 3.082(4) 2_666 ?
C6 O5 1.266(5) . ?
C6 O6 1.251(5) . ?
C7 C8 1.520(6) . ?
C7 N2 1.489(5) . ?
C8 O7 1.276(5) . ?
C8 O8 1.237(5) . ?
C9 C10 1.518(6) . ?
C9 N1 1.480(5) . ?
C10 C11 1.527(6) . ?
C11 N2 1.474(5) . ?
C12 C13 1.506(6) . ?
C12 N3 1.473(5) . ?
C13 O9 1.260(5) . ?
C13 O10 1.277(5) . ?
C14 C15 1.506(6) . ?
C14 N3 1.476(5) . ?
C15 O11 1.263(5) . ?
C15 O12 1.243(5) . ?
C16 C17 1.500(6) . ?
C16 N4 1.473(5) . ?
C17 La2 3.020(4) 2_557 ?
C17 O13 1.272(5) . ?
C17 O14 1.249(5) . ?
C18 C19 1.504(6) . ?
C18 N4 1.474(5) . ?
C19 O15 1.259(5) . ?
C19 O16 1.265(5) . ?
C20 C21 1.513(7) . ?
C20 N3 1.477(6) . ?
C21 C22 1.526(6) . ?
C22 N4 1.486(6) . ?
O2 Sr1 2.610(3) 2_656 ?
O5 La1 2.672(3) 2_666 ?
O6 La1 2.779(3) 2_666 ?
O13 La2 2.644(3) 2_557 ?
O14 La2 2.696(3) 2_557 ?
O6W Sr1 2.600(3) 2_656 ?
O7W' O7W 1.045(12) . ?

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
C6 La1 Sr1 85.13(8) 2_666 . ?
N1 La1 Sr1 92.01(6) . . ?
N1 La1 C6 119.28(11) . 2_666 ?
N1 La1 N2 79.17(10) . . ?
N2 La1 Sr1 134.77(7) . . ?
N2 La1 C6 137.73(10) . 2_666 ?
O1 La1 Sr1 32.93(6) . . ?
O1 La1 C6 97.95(10) . 2_666 ?
O1 La1 N1 59.31(9) . . ?
O1 La1 N2 123.04(9) . . ?
O1 La1 O5 156.58(9) . . ?
O1 La1 O5 121.04(9) . 2_666 ?
O1 La1 O6 74.02(9) . 2_666 ?
O1 La1 O9 66.00(9) . . ?
O3 La1 Sr1 114.65(7) . . ?
O3 La1 C6 66.10(11) . 2_666 ?
O3 La1 N1 60.57(10) . . ?
O3 La1 N2 99.36(10) . . ?
O3 La1 O1 92.59(9) . . ?
O3 La1 O5 74.62(9) . 2_666 ?
O3 La1 O5 64.80(9) . . ?
O3 La1 O6 68.50(10) . 2_666 ?
O3 La1 O9 134.41(10) . . ?
O5 La1 Sr1 101.83(6) 2_666 . ?
O5 La1 Sr1 162.77(6) . . ?
O5 La1 C6 79.05(10) . 2_666 ?
O5 La1 C6 24.09(10) 2_666 2_666 ?
O5 La1 N1 134.79(9) 2_666 . ?
O5 La1 N1 101.62(9) . . ?
O5 La1 N2 115.84(9) 2_666 . ?
O5 La1 N2 59.35(9) . . ?
O5 La1 O5 61.05(10) . 2_666 ?
O5 La1 O6 101.25(9) . 2_666 ?
O5 La1 O6 47.48(9) 2_666 2_666 ?
O6 La1 Sr1 64.48(6) 2_666 . ?
O6 La1 C6 23.94(10) 2_666 2_666 ?
O6 La1 N1 105.80(10) 2_666 . ?
O6 La1 N2 160.56(9) 2_666 . ?
O7 La1 Sr1 73.38(6) . . ?
O7 La1 C6 155.26(10) . 2_666 ?
O7 La1 N1 74.50(10) . . ?
O7 La1 N2 61.48(9) . . ?
O7 La1 O1 70.49(9) . . ?
O7 La1 O3 134.14(10) . . ?
O7 La1 O5 150.70(9) . 2_666 ?
O7 La1 O5 120.25(9) . . ?
O7 La1 O6 137.86(9) . 2_666 ?
O7 La1 O9 78.14(9) . . ?
O7 La1 O1W 79.75(10) . . ?
O9 La1 Sr1 33.20(7) . . ?
O9 La1 C6 77.16(10) . 2_666 ?
O9 La1 N1 124.21(9) . . ?
O9 La1 N2 126.19(10) . . ?
O9 La1 O5 134.14(9) . . ?
O9 La1 O5 82.84(9) . 2_666 ?
O9 La1 O6 67.04(9) . 2_666 ?
O1W La1 Sr1 102.25(7) . . ?
O1W La1 C6 93.34(11) . 2_666 ?
O1W La1 N1 145.53(10) . . ?
O1W La1 N2 68.45(10) . . ?
O1W La1 O1 131.22(9) . . ?
O1W La1 O3 134.80(10) . . ?
O1W La1 O5 72.99(9) . 2_666 ?
O1W La1 O5 72.18(9) . . ?
O1W La1 O6 108.66(10) . 2_666 ?
O1W La1 O9 70.73(10) . . ?
N3 La2 C17 120.40(11) . 2_557 ?
N3 La2 N4 80.44(10) . . ?
N4 La2 C17 136.36(11) . 2_557 ?
O10 La2 C17 96.52(10) . 2_557 ?
O10 La2 N3 58.85(10) . . ?
O10 La2 N4 125.90(9) . . ?
O10 La2 O13 120.57(9) . 2_557 ?
O10 La2 O14 72.23(9) . 2_557 ?
O11 La2 C17 65.59(11) . 2_557 ?
O11 La2 N3 60.91(9) . . ?
O11 La2 N4 102.17(11) . . ?
O11 La2 O10 88.42(10) . . ?
O11 La2 O13 66.98(9) . . ?
O11 La2 O13 75.23(9) . 2_557 ?
O11 La2 O14 68.10(10) . 2_557 ?
O11 La2 O2W 136.64(9) . . ?
O11 La2 O3W 133.24(10) . . ?
O13 La2 C17 24.83(10) 2_557 2_557 ?
O13 La2 C17 78.99(11) . 2_557 ?
O13 La2 N3 101.77(9) . . ?
O13 La2 N3 136.05(9) 2_557 . ?
O13 La2 N4 58.43(9) . . ?
O13 La2 N4 113.40(9) 2_557 . ?
O13 La2 O10 154.74(9) . . ?
O13 La2 O13 60.35(11) . 2_557 ?
O13 La2 O14 48.52(9) 2_557 2_557 ?
O13 La2 O14 101.96(9) . 2_557 ?
O14 La2 C17 24.40(10) 2_557 2_557 ?
O14 La2 N3 107.33(10) 2_557 . ?
O14 La2 N4 160.33(9) 2_557 . ?
O15 La2 C17 154.58(11) . 2_557 ?
O15 La2 N3 75.60(10) . . ?
O15 La2 N4 61.38(10) . . ?
O15 La2 O10 74.25(9) . . ?
O15 La2 O11 135.91(10) . . ?
O15 La2 O13 119.21(10) . . ?
O15 La2 O13 148.23(9) . 2_557 ?
O15 La2 O14 137.54(10) . 2_557 ?
O15 La2 O2W 78.82(10) . . ?
O15 La2 O3W 74.59(10) . . ?
O2W La2 C17 91.20(10) . 2_557 ?
O2W La2 N3 146.94(10) . . ?
O2W La2 N4 69.00(10) . . ?
O2W La2 O10 132.08(10) . . ?
O2W La2 O13 73.11(9) . . ?
O2W La2 O13 70.74(9) . 2_557 ?
O2W La2 O14 105.66(9) . 2_557 ?
O2W La2 O3W 70.94(10) . . ?
O3W La2 C17 80.07(11) . 2_557 ?
O3W La2 N3 120.60(10) . . ?
O3W La2 N4 124.55(10) . . ?
O3W La2 O10 64.11(9) . . ?
O3W La2 O13 137.63(9) . . ?
O3W La2 O13 86.84(9) . 2_557 ?
O3W La2 O14 67.74(9) . 2_557 ?
C2 Sr1 Sr1 61.42(7) . 2_656 ?
C13 Sr1 Sr1 126.59(8) . 2_656 ?
C13 Sr1 C2 105.39(11) . . ?
C13 Sr1 O2 124.90(9) . . ?
O1 Sr1 Sr1 81.73(6) . 2_656 ?
O1 Sr1 C2 21.39(9) . . ?
O1 Sr1 C13 88.01(10) . . ?
O1 Sr1 O2 43.52(8) . . ?
O1 Sr1 O9 63.82(9) . . ?
O1 Sr1 O10 112.00(8) . . ?
O1 Sr1 O6W 69.23(8) . . ?
O2 Sr1 Sr1 56.74(7) 2_656 2_656 ?
O2 Sr1 Sr1 42.90(5) . 2_656 ?
O2 Sr1 C2 116.34(10) 2_656 . ?
O2 Sr1 C2 22.31(8) . . ?
O2 Sr1 C13 99.23(10) 2_656 . ?
O2 Sr1 O1 133.03(9) 2_656 . ?
O2 Sr1 O2 99.64(8) 2_656 . ?
O2 Sr1 O9 112.95(9) 2_656 . ?
O2 Sr1 O10 78.19(9) 2_656 . ?
O2 Sr1 O6W 65.59(9) 2_656 . ?
O9 Sr1 Sr1 116.01(7) . 2_656 ?
O9 Sr1 C2 81.16(10) . . ?
O9 Sr1 C13 24.36(9) . . ?
O9 Sr1 O2 101.52(8) . . ?
O9 Sr1 O10 48.30(8) . . ?
O9 Sr1 O6W 73.51(9) . . ?
O10 Sr1 Sr1 121.72(6) . 2_656 ?
O10 Sr1 C2 126.96(9) . . ?
O10 Sr1 C13 24.81(9) . . ?
O10 Sr1 O2 141.87(8) . . ?
O4W Sr1 Sr1 126.60(9) . 2_656 ?
O4W Sr1 C2 153.12(10) . . ?
O4W Sr1 C13 89.33(12) . . ?
O4W Sr1 O1 144.52(10) . . ?
O4W Sr1 O2 82.28(10) . 2_656 ?
O4W Sr1 O2 144.33(10) . . ?
O4W Sr1 O9 110.53(11) . . ?
O4W Sr1 O10 73.66(10) . . ?
O4W Sr1 O5W 73.06(11) . . ?
O4W Sr1 O6W 145.47(10) . . ?
O4W Sr1 O6W 90.69(11) . 2_656 ?
O5W Sr1 Sr1 116.02(10) . 2_656 ?
O5W Sr1 C2 80.58(11) . . ?
O5W Sr1 C13 111.37(12) . . ?
O5W Sr1 O1 75.08(10) . . ?
O5W Sr1 O2 139.87(10) . 2_656 ?
O5W Sr1 O2 83.96(11) . . ?
O5W Sr1 O9 105.25(10) . . ?
O5W Sr1 O10 122.26(11) . . ?
O5W Sr1 O6W 140.59(11) . . ?
O5W Sr1 O6W 80.56(11) . 2_656 ?
O6W Sr1 Sr1 45.53(6) 2_656 2_656 ?
O6W Sr1 Sr1 43.45(6) . 2_656 ?
O6W Sr1 C2 79.71(10) 2_656 . ?
O6W Sr1 C2 60.13(9) . . ?
O6W Sr1 C13 83.94(10) . . ?
O6W Sr1 C13 167.47(10) 2_656 . ?
O6W Sr1 O1 99.14(9) 2_656 . ?
O6W Sr1 O2 58.27(8) 2_656 . ?
O6W Sr1 O2 68.38(9) 2_656 2_656 ?
O6W Sr1 O2 58.70(8) . . ?
O6W Sr1 O9 158.78(9) 2_656 . ?
O6W Sr1 O10 144.76(9) 2_656 . ?
O6W Sr1 O10 87.11(9) . . ?
O6W Sr1 O6W 88.98(9) 2_656 . ?
N1 C1 C2 111.7(3) . . ?
C1 C2 Sr1 163.1(3) . . ?
O1 C2 Sr1 49.5(2) . . ?
O1 C2 C1 118.1(4) . . ?
O2 C2 Sr1 75.3(2) . . ?
O2 C2 C1 117.8(4) . . ?
O2 C2 O1 124.0(4) . . ?
N1 C3 C4 110.6(3) . . ?
O3 C4 C3 115.5(4) . . ?
O4 C4 C3 120.3(4) . . ?
O4 C4 O3 124.2(4) . . ?
N2 C5 C6 113.4(3) . . ?
C5 C6 La1 161.5(3) . 2_666 ?
O5 C6 La1 59.5(2) . 2_666 ?
O5 C6 C5 118.4(4) . . ?
O6 C6 La1 64.3(2) . 2_666 ?
O6 C6 C5 120.0(4) . . ?
O6 C6 O5 121.5(4) . . ?
N2 C7 C8 114.5(3) . . ?
O7 C8 C7 117.7(4) . . ?
O8 C8 C7 117.0(4) . . ?
O8 C8 O7 125.3(4) . . ?
N1 C9 C10 116.4(4) . . ?
C9 C10 C11 116.2(4) . . ?
N2 C11 C10 117.6(3) . . ?
N3 C12 C13 110.0(3) . . ?
C12 C13 Sr1 158.7(3) . . ?
O9 C13 Sr1 60.3(2) . . ?
O9 C13 C12 120.3(4) . . ?
O9 C13 O10 121.2(4) . . ?
O10 C13 Sr1 64.5(2) . . ?
O10 C13 C12 118.4(4) . . ?
N3 C14 C15 114.0(4) . . ?
O11 C15 C14 117.8(4) . . ?
O12 C15 C14 117.3(4) . . ?
O12 C15 O11 125.0(4) . . ?
N4 C16 C17 112.3(4) . . ?
C16 C17 La2 159.6(3) . 2_557 ?
O13 C17 La2 60.8(2) . 2_557 ?
O13 C17 C16 118.6(4) . . ?
O14 C17 La2 63.1(2) . 2_557 ?
O14 C17 C16 120.3(4) . . ?
O14 C17 O13 121.0(4) . . ?
N4 C18 C19 113.4(4) . . ?
O15 C19 C18 119.2(4) . . ?
O15 C19 O16 123.3(4) . . ?
O16 C19 C18 117.5(4) . . ?
N3 C20 C21 117.7(4) . . ?
C20 C21 C22 116.2(4) . . ?
N4 C22 C21 117.8(4) . . ?
C1 N1 La1 108.0(2) . . ?
C1 N1 C9 109.2(3) . . ?
C3 N1 La1 104.9(2) . . ?
C3 N1 C1 107.7(3) . . ?
C3 N1 C9 107.2(3) . . ?
C9 N1 La1 119.4(3) . . ?
C5 N2 La1 107.9(2) . . ?
C5 N2 C7 109.7(3) . . ?
C7 N2 La1 109.6(2) . . ?
C11 N2 La1 112.0(3) . . ?
C11 N2 C5 107.4(3) . . ?
C11 N2 C7 110.2(3) . . ?
C12 N3 La2 106.5(2) . . ?
C12 N3 C14 108.3(3) . . ?
C12 N3 C20 110.9(3) . . ?
C14 N3 La2 106.4(2) . . ?
C14 N3 C20 107.6(3) . . ?
C20 N3 La2 116.9(3) . . ?
C16 N4 La2 109.3(2) . . ?
C16 N4 C18 109.4(3) . . ?
C16 N4 C22 107.4(3) . . ?
C18 N4 La2 108.8(3) . . ?
C18 N4 C22 110.1(4) . . ?
C22 N4 La2 111.8(3) . . ?
La1 O1 Sr1 115.20(11) . . ?
C2 O1 La1 124.5(3) . . ?
C2 O1 Sr1 109.1(2) . . ?
Sr1 O2 Sr1 80.36(8) 2_656 . ?
C2 O2 Sr1 82.4(2) . . ?
C2 O2 Sr1 137.0(3) . 2_656 ?
C4 O3 La1 128.1(3) . . ?
La1 O5 La1 118.95(10) . 2_666 ?
C6 O5 La1 96.4(3) . 2_666 ?
C6 O5 La1 124.0(3) . . ?
C6 O6 La1 91.7(2) . 2_666 ?
C8 O7 La1 130.8(3) . . ?
La1 O9 Sr1 114.73(11) . . ?
C13 O9 La1 148.0(3) . . ?
C13 O9 Sr1 95.4(2) . . ?
La2 O10 Sr1 146.60(11) . . ?
C13 O10 La2 122.1(3) . . ?
C13 O10 Sr1 90.7(2) . . ?
C15 O11 La2 125.0(3) . . ?
La2 O13 La2 119.65(11) . 2_557 ?
C17 O13 La2 94.4(2) . 2_557 ?
C17 O13 La2 125.1(3) . . ?
C17 O14 La2 92.5(3) . 2_557 ?
C19 O15 La2 130.3(3) . . ?
Sr1 O6W Sr1 91.02(9) 2_656 . ?

_database_code_depnum_ccdc_archive 'CCDC 974207'
