# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p
_database_code_depnum_ccdc_archive 'CCDC 1413289'
_audit_update_record             
;
2015-07-16 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'Potassium gadolinium diethylenetriaminepentaacetate'
_chemical_name_common            GdDTPA
_chemical_melting_point          ?
_chemical_formula_moiety         'C28H50O27N6K4Gd2, 5H2O'
_chemical_formula_sum            'C14 H30 Gd K2 N3 O16'
_chemical_formula_weight         731.86

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'
Gd Gd -0.1653 3.9035 '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                   9.0341(5)
_cell_length_b                   12.1215(5)
_cell_length_c                   12.1471(7)
_cell_angle_alpha                98.211(4)
_cell_angle_beta                 109.214(5)
_cell_angle_gamma                92.023(4)
_cell_volume                     1238.39(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             730
_exptl_absorpt_coefficient_mu    3.094
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5766
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_process_details   ?

_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            16649
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5567
_reflns_number_gt                5314
_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)+(0.0178P)²+0.7658P] 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         5567
_refine_ls_number_parameters     415
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0520
_refine_ls_wR_factor_gt          0.0512
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.990
_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
Gd1 Gd 0.577332(13) 0.181302(9) 0.797071(10) 0.01102(4) Uani 1 1 d . . .
K1 K 0.33224(7) 0.11173(5) 0.99241(6) 0.02584(14) Uani 1 1 d . . .
K2 K 0.08170(7) -0.06836(5) 0.63988(5) 0.02472(13) Uani 1 1 d . . .
O6W O 0.3538(3) 0.29588(17) 1.16396(19) 0.0268(4) Uani 1 1 d D . .
O3W O 0.0255(3) 0.5575(2) 0.6161(3) 0.0594(8) Uani 1 1 d D . .
O2W O 0.3329(3) 0.66322(19) 0.6718(2) 0.0436(6) Uani 1 1 d D . .
O8 O 0.0630(2) 0.14581(16) 0.59902(17) 0.0217(4) Uani 1 1 d . . .
O5 O 0.5378(2) 0.15159(14) 0.59165(15) 0.0161(4) Uani 1 1 d . . .
O4 O 1.0392(2) 0.03521(15) 0.85450(16) 0.0201(4) Uani 1 1 d . . .
O3 O 0.8028(2) 0.09630(14) 0.77786(16) 0.0176(4) Uani 1 1 d . . .
O2 O 0.6945(2) 0.13524(16) 1.17320(16) 0.0220(4) Uani 1 1 d . . .
O7 O 0.2988(2) 0.14048(15) 0.73361(17) 0.0205(4) Uani 1 1 d . . .
N2 N 0.7467(2) 0.32970(16) 0.73921(18) 0.0147(4) Uani 1 1 d . . .
O1 O 0.6288(2) 0.10234(13) 0.97772(15) 0.0153(4) Uani 1 1 d . . .
O5W O -0.1744(3) -0.2830(2) 0.6846(2) 0.0396(6) Uani 1 1 d D . .
O9 O 0.4912(2) 0.29830(15) 0.93553(16) 0.0201(4) Uani 1 1 d . . .
O1W O 0.5197(2) -0.02225(14) 0.75576(16) 0.0181(4) Uani 1 1 d D . .
C4 C 0.9602(3) 0.1742(2) 0.9758(2) 0.0176(5) Uani 1 1 d . . .
N1 N 0.8402(2) 0.25555(16) 0.97245(18) 0.0139(4) Uani 1 1 d . . .
O4W O -0.2412(2) -0.08124(17) 0.59682(19) 0.0281(5) Uani 1 1 d D . .
N3 N 0.4068(2) 0.34693(17) 0.70812(18) 0.0146(4) Uani 1 1 d . . .
C14 C 0.6653(3) 0.4337(2) 0.7233(3) 0.0186(5) Uani 1 1 d . . .
C7 C 0.2007(3) 0.1845(2) 0.6547(2) 0.0163(5) Uani 1 1 d . . .
C12 C 0.9045(3) 0.3598(2) 0.8319(2) 0.0177(5) Uani 1 1 d . . .
C9 C 0.3905(3) 0.3698(2) 0.9124(2) 0.0160(5) Uani 1 1 d . . .
C13 C 0.4932(3) 0.4107(2) 0.6492(2) 0.0173(5) Uani 1 1 d . . .
C10 C 0.3737(3) 0.4222(2) 0.8030(2) 0.0183(5) Uani 1 1 d . . .
C11 C 0.8952(3) 0.3661(2) 0.9553(2) 0.0175(5) Uani 1 1 d . . .
C2 C 0.8060(3) 0.2629(2) 1.0840(2) 0.0158(5) Uani 1 1 d . . .
C8 C 0.2574(3) 0.2905(2) 0.6213(2) 0.0173(5) Uani 1 1 d . . .
C3 C 0.9338(3) 0.09610(19) 0.8598(2) 0.0135(5) Uani 1 1 d . . .
C1 C 0.7031(3) 0.1590(2) 1.0788(2) 0.0149(5) Uani 1 1 d . . .
O10 O 0.3101(2) 0.40211(17) 0.97421(17) 0.0265(4) Uani 1 1 d . . .
O6 O 0.6297(3) 0.16404(18) 0.44469(17) 0.0346(5) Uani 1 1 d . . .
C5 C 0.6326(3) 0.1924(2) 0.5483(2) 0.0176(5) Uani 1 1 d . . .
C6 C 0.7652(3) 0.2789(2) 0.6265(2) 0.0173(5) Uani 1 1 d . . .
H14A H 0.674(4) 0.470(3) 0.799(3) 0.026 Uiso 1 1 d . . .
H12A H 0.951(4) 0.428(3) 0.821(3) 0.026 Uiso 1 1 d . . .
H14B H 0.717(4) 0.483(3) 0.686(3) 0.026 Uiso 1 1 d . . .
H4A H 0.963(4) 0.128(3) 1.036(3) 0.026 Uiso 1 1 d . . .
H2A H 0.901(4) 0.271(3) 1.147(3) 0.026 Uiso 1 1 d . . .
H12B H 0.975(4) 0.307(3) 0.819(3) 0.026 Uiso 1 1 d . . .
H1WA H 0.451(3) -0.046(2) 0.781(2) 0.021 Uiso 1 1 d D . .
H11A H 1.008(4) 0.393(2) 1.013(3) 0.026 Uiso 1 1 d . . .
H6A H 0.784(4) 0.336(3) 0.585(3) 0.026 Uiso 1 1 d . . .
H10A H 0.268(4) 0.450(2) 0.774(3) 0.026 Uiso 1 1 d . . .
H13A H 0.484(4) 0.368(2) 0.569(3) 0.026 Uiso 1 1 d . . .
H8A H 0.274(4) 0.262(2) 0.545(3) 0.026 Uiso 1 1 d . . .
H6B H 0.860(4) 0.237(2) 0.650(3) 0.026 Uiso 1 1 d . . .
H13B H 0.447(4) 0.479(3) 0.631(3) 0.026 Uiso 1 1 d . . .
H10B H 0.449(4) 0.486(3) 0.830(3) 0.026 Uiso 1 1 d . . .
H11B H 0.828(4) 0.419(3) 0.972(3) 0.026 Uiso 1 1 d . . .
H4WA H -0.238(3) -0.0302(18) 0.6535(16) 0.021 Uiso 1 1 d D . .
H2B H 0.748(4) 0.327(3) 1.091(3) 0.026 Uiso 1 1 d . . .
H8B H 0.177(4) 0.342(3) 0.607(3) 0.026 Uiso 1 1 d . . .
H4B H 1.052(4) 0.211(3) 1.002(3) 0.026 Uiso 1 1 d . . .
H4WB H -0.3310(18) -0.089(2) 0.5445(17) 0.021 Uiso 1 1 d D . .
H1WB H 0.507(3) -0.058(2) 0.6873(13) 0.021 Uiso 1 1 d D . .
H5WA H -0.198(3) -0.2231(15) 0.658(2) 0.021 Uiso 1 1 d D . .
H5WB H -0.213(3) -0.289(2) 0.738(2) 0.021 Uiso 1 1 d D . .
H6WA H 0.340(3) 0.328(2) 1.1041(16) 0.021 Uiso 1 1 d D . .
H3WA H -0.049(2) 0.5942(19) 0.624(3) 0.021 Uiso 1 1 d D . .
H2WA H 0.344(4) 0.7005(19) 0.6203(18) 0.021 Uiso 1 1 d D . .
H6WB H 0.4469(17) 0.313(2) 1.2112(18) 0.021 Uiso 1 1 d D . .
H2WB H 0.313(4) 0.7084(18) 0.7246(18) 0.021 Uiso 1 1 d D . .
H3WB H 0.103(2) 0.6024(18) 0.622(3) 0.021 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
Gd1 O5 2.3730(17) . ?
Gd1 O3 2.3788(17) . ?
Gd1 O7 2.3872(18) . ?
Gd1 O9 2.3881(18) . ?
Gd1 O1 2.4304(17) . ?
Gd1 O1W 2.4483(17) . ?
Gd1 N2 2.635(2) . ?
Gd1 N1 2.638(2) . ?
Gd1 N3 2.704(2) . ?
Gd1 K1 3.8912(7) . ?
K1 O4 2.6721(19) 1_455 ?
K1 O1 2.6904(17) 2_657 ?
K1 O1 2.7485(18) . ?
K1 O6W 2.782(2) . ?
K1 O9 2.920(2) . ?
K1 O7 3.129(2) . ?
K1 C1 3.167(2) . ?
K1 C1 3.249(3) 2_657 ?
K1 O2 3.262(2) . ?
K1 O1W 3.268(2) 2_657 ?
K1 O2 3.313(2) 2_657 ?
K1 C3 3.411(2) 1_455 ?
K2 O8 2.713(2) . ?
K2 O2 2.7424(19) 2_657 ?
K2 O8 2.766(2) 2_556 ?
K2 O4W 2.783(2) . ?
K2 O4 2.8773(19) 1_455 ?
K2 O7 2.9844(19) . ?
K2 C7 3.173(3) . ?
K2 O6 3.292(2) 2_656 ?
K2 K2 3.8670(12) 2_556 ?
O8 C7 1.241(3) . ?
O8 K2 2.766(2) 2_556 ?
O5 C5 1.264(3) . ?
O4 C3 1.238(3) . ?
O4 K1 2.6721(19) 1_655 ?
O4 K2 2.8773(19) 1_655 ?
O3 C3 1.271(3) . ?
O2 C1 1.247(3) . ?
O2 K2 2.7424(19) 2_657 ?
O2 K1 3.313(2) 2_657 ?
O7 C7 1.268(3) . ?
N2 C6 1.483(3) . ?
N2 C14 1.487(3) . ?
N2 C12 1.491(3) . ?
O1 C1 1.270(3) . ?
O1 K1 2.6904(17) 2_657 ?
O9 C9 1.270(3) . ?
O1W K1 3.268(2) 2_657 ?
C4 N1 1.486(3) . ?
C4 C3 1.523(4) . ?
C4 K1 3.418(3) 1_655 ?
N1 C2 1.477(3) . ?
N1 C11 1.478(3) . ?
N3 C8 1.481(3) . ?
N3 C10 1.482(3) . ?
N3 C13 1.484(3) . ?
C14 C13 1.510(4) . ?
C7 C8 1.521(4) . ?
C12 C11 1.521(4) . ?
C9 O10 1.242(3) . ?
C9 C10 1.518(4) . ?
C2 C1 1.521(4) . ?
C3 K1 3.411(2) 1_655 ?
C1 K1 3.249(2) 2_657 ?
O6 C5 1.247(3) . ?
O6 K2 3.292(2) 2_656 ?
C5 C6 1.521(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
O5 Gd1 O3 74.54(6) . . ?
O5 Gd1 O7 84.03(6) . . ?
O3 Gd1 O7 139.21(6) . . ?
O5 Gd1 O9 138.91(6) . . ?
O3 Gd1 O9 141.76(6) . . ?
O7 Gd1 O9 74.30(6) . . ?
O5 Gd1 O1 148.00(6) . . ?
O3 Gd1 O1 86.40(6) . . ?
O7 Gd1 O1 94.75(6) . . ?
O9 Gd1 O1 69.72(6) . . ?
O5 Gd1 O1W 81.12(6) . . ?
O3 Gd1 O1W 70.98(6) . . ?
O7 Gd1 O1W 71.71(6) . . ?
O9 Gd1 O1W 122.32(6) . . ?
O1 Gd1 O1W 68.32(6) . . ?
O5 Gd1 N2 67.63(6) . . ?
O3 Gd1 N2 72.37(6) . . ?
O7 Gd1 N2 130.17(6) . . ?
O9 Gd1 N2 100.67(6) . . ?
O1 Gd1 N2 130.82(6) . . ?
O1W Gd1 N2 136.78(6) . . ?
O5 Gd1 N1 127.55(6) . . ?
O3 Gd1 N1 66.20(6) . . ?
O7 Gd1 N1 147.75(6) . . ?
O9 Gd1 N1 76.22(6) . . ?
O1 Gd1 N1 62.59(6) . . ?
O1W Gd1 N1 115.00(6) . . ?
N2 Gd1 N1 68.26(6) . . ?
O5 Gd1 N3 73.74(6) . . ?
O3 Gd1 N3 136.17(6) . . ?
O7 Gd1 N3 65.02(6) . . ?
O9 Gd1 N3 65.55(6) . . ?
O1 Gd1 N3 134.34(6) . . ?
O1W Gd1 N3 131.46(6) . . ?
N2 Gd1 N3 67.99(6) . . ?
N1 Gd1 N3 113.28(6) . . ?
O5 Gd1 K1 135.47(4) . . ?
O3 Gd1 K1 127.66(5) . . ?
O7 Gd1 K1 53.50(5) . . ?
O9 Gd1 K1 48.48(5) . . ?
O1 Gd1 K1 44.48(4) . . ?
O1W Gd1 K1 73.85(4) . . ?
N2 Gd1 K1 148.97(4) . . ?
N1 Gd1 K1 96.55(5) . . ?
N3 Gd1 K1 96.17(4) . . ?
O4 K1 O1 85.42(6) 1_455 2_657 ?
O4 K1 O1 136.66(6) 1_455 . ?
O1 K1 O1 81.76(6) 2_657 . ?
O4 K1 O6W 114.89(6) 1_455 . ?
O1 K1 O6W 127.79(6) 2_657 . ?
O1 K1 O6W 105.56(6) . . ?
O4 K1 O9 119.53(6) 1_455 . ?
O1 K1 O9 139.53(5) 2_657 . ?
O1 K1 O9 58.06(5) . . ?
O6W K1 O9 73.06(6) . . ?
O4 K1 O7 72.40(5) 1_455 . ?
O1 K1 O7 110.64(5) 2_657 . ?
O1 K1 O7 73.87(5) . . ?
O6W K1 O7 121.16(6) . . ?
O9 K1 O7 56.82(5) . . ?
O4 K1 C1 160.11(6) 1_455 . ?
O1 K1 C1 88.59(6) 2_657 . ?
O1 K1 C1 23.45(5) . . ?
O6W K1 C1 83.61(6) . . ?
O9 K1 C1 56.76(6) . . ?
O7 K1 C1 92.15(6) . . ?
O4 K1 C1 68.43(6) 1_455 2_657 ?
O1 K1 C1 22.25(6) 2_657 2_657 ?
O1 K1 C1 85.97(6) . 2_657 ?
O6W K1 C1 147.43(7) . 2_657 ?
O9 K1 C1 135.80(6) . 2_657 ?
O7 K1 C1 91.17(6) . 2_657 ?
C1 K1 C1 100.28(6) . 2_657 ?
O4 K1 O2 164.46(6) 1_455 . ?
O1 K1 O2 79.10(5) 2_657 . ?
O1 K1 O2 42.32(5) . . ?
O6W K1 O2 74.53(6) . . ?
O9 K1 O2 74.31(5) . . ?
O7 K1 O2 114.35(5) . . ?
C1 K1 O2 22.31(5) . . ?
C1 K1 O2 96.88(6) 2_657 . ?
O4 K1 O1W 118.51(6) 1_455 2_657 ?
O1 K1 O1W 53.68(5) 2_657 2_657 ?
O1 K1 O1W 85.71(5) . 2_657 ?
O6W K1 O1W 75.01(6) . 2_657 ?
O9 K1 O1W 121.14(5) . 2_657 ?
O7 K1 O1W 156.51(5) . 2_657 ?
C1 K1 O1W 71.72(6) . 2_657 ?
C1 K1 O1W 75.64(5) 2_657 2_657 ?
O2 K1 O1W 50.00(5) . 2_657 ?
O4 K1 O2 65.80(5) 1_455 2_657 ?
O1 K1 O2 41.85(5) 2_657 2_657 ?
O1 K1 O2 77.41(5) . 2_657 ?
O6W K1 O2 169.30(6) . 2_657 ?
O9 K1 O2 116.43(5) . 2_657 ?
O7 K1 O2 69.50(5) . 2_657 ?
C1 K1 O2 97.46(6) . 2_657 ?
C1 K1 O2 21.89(5) 2_657 2_657 ?
O2 K1 O2 102.56(4) . 2_657 ?
O1W K1 O2 95.15(5) 2_657 2_657 ?
O4 K1 C3 18.93(5) 1_455 1_455 ?
O1 K1 C3 100.40(6) 2_657 1_455 ?
O1 K1 C3 150.43(6) . 1_455 ?
O6W K1 C3 96.37(6) . 1_455 ?
O9 K1 C3 112.08(6) . 1_455 ?
O7 K1 C3 77.89(5) . 1_455 ?
C1 K1 C3 168.40(6) . 1_455 ?
C1 K1 C3 86.01(6) 2_657 1_455 ?
O2 K1 C3 167.25(6) . 1_455 ?
O1W K1 C3 119.55(5) 2_657 1_455 ?
O2 K1 C3 84.72(5) 2_657 1_455 ?
O8 K2 O2 124.43(6) . 2_657 ?
O8 K2 O8 90.21(6) . 2_556 ?
O2 K2 O8 137.20(6) 2_657 2_556 ?
O8 K2 O4W 87.80(6) . . ?
O2 K2 O4W 126.25(6) 2_657 . ?
O8 K2 O4W 73.18(6) 2_556 . ?
O8 K2 O4 80.58(6) . 1_455 ?
O2 K2 O4 71.75(5) 2_657 1_455 ?
O8 K2 O4 145.67(6) 2_556 1_455 ?
O4W K2 O4 73.48(6) . 1_455 ?
O8 K2 O7 45.72(5) . . ?
O2 K2 O7 79.71(5) 2_657 . ?
O8 K2 O7 123.02(6) 2_556 . ?
O4W K2 O7 125.25(6) . . ?
O4 K2 O7 71.99(5) 1_455 . ?
O8 K2 C7 22.65(6) . . ?
O2 K2 C7 103.20(6) 2_657 . ?
O8 K2 C7 104.72(6) 2_556 . ?
O4W K2 C7 108.47(6) . . ?
O4 K2 C7 78.47(6) 1_455 . ?
O7 K2 C7 23.52(6) . . ?
O8 K2 O6 106.39(6) . 2_656 ?
O2 K2 O6 70.39(5) 2_657 2_656 ?
O8 K2 O6 76.51(5) 2_556 2_656 ?
O4W K2 O6 146.49(6) . 2_656 ?
O4 K2 O6 137.82(5) 1_455 2_656 ?
O7 K2 O6 83.57(5) . 2_656 ?
C7 K2 O6 92.66(6) . 2_656 ?
O8 K2 K2 45.66(4) . 2_556 ?
O2 K2 K2 157.13(5) 2_657 2_556 ?
O8 K2 K2 44.55(4) 2_556 2_556 ?
O4W K2 K2 76.47(5) . 2_556 ?
O4 K2 K2 118.42(4) 1_455 2_556 ?
O7 K2 K2 84.26(4) . 2_556 ?
C7 K2 K2 62.25(5) . 2_556 ?
O6 K2 K2 91.78(4) 2_656 2_556 ?
O8 K2 K1 79.52(4) . . ?
O2 K2 K1 49.76(4) 2_657 . ?
O8 K2 K1 168.90(5) 2_556 . ?
O4W K2 K1 110.28(5) . . ?
O4 K2 K1 36.91(4) 1_455 . ?
O7 K2 K1 46.14(4) . . ?
C7 K2 K1 64.22(5) . . ?
O6 K2 K1 102.19(4) 2_656 . ?
K2 K2 K1 125.05(2) 2_556 . ?
C7 O8 K2 100.00(16) . . ?
C7 O8 K2 129.91(16) . 2_556 ?
K2 O8 K2 89.79(6) . 2_556 ?
C5 O5 Gd1 123.11(15) . . ?
C3 O4 K1 116.63(15) . 1_655 ?
C3 O4 K2 125.18(16) . 1_655 ?
K1 O4 K2 102.80(6) 1_655 1_655 ?
C3 O3 Gd1 126.36(15) . . ?
C1 O2 K2 130.47(16) . 2_657 ?
C1 O2 K1 74.59(14) . . ?
K2 O2 K1 149.42(7) 2_657 . ?
C1 O2 K1 76.15(14) . 2_657 ?
K2 O2 K1 91.04(6) 2_657 2_657 ?
K1 O2 K1 77.43(4) . 2_657 ?
C7 O7 Gd1 124.34(16) . . ?
C7 O7 K2 86.60(14) . . ?
Gd1 O7 K2 134.65(7) . . ?
C7 O7 K1 134.06(15) . . ?
Gd1 O7 K1 88.67(6) . . ?
K2 O7 K1 90.40(5) . . ?
C6 N2 C14 109.8(2) . . ?
C6 N2 C12 109.77(19) . . ?
C14 N2 C12 108.15(19) . . ?
C6 N2 Gd1 107.14(14) . . ?
C14 N2 Gd1 110.33(15) . . ?
C12 N2 Gd1 111.61(15) . . ?
C1 O1 Gd1 122.09(15) . . ?
C1 O1 K1 104.42(14) . 2_657 ?
Gd1 O1 K1 128.29(7) . 2_657 ?
C1 O1 K1 97.11(14) . . ?
Gd1 O1 K1 97.23(6) . . ?
K1 O1 K1 98.24(6) 2_657 . ?
C9 O9 Gd1 126.69(16) . . ?
C9 O9 K1 105.31(16) . . ?
Gd1 O9 K1 93.76(6) . . ?
Gd1 O1W K1 106.61(6) . 2_657 ?
N1 C4 C3 115.1(2) . . ?
N1 C4 K1 151.43(17) . 1_655 ?
C3 C4 K1 76.86(13) . 1_655 ?
C2 N1 C11 111.56(19) . . ?
C2 N1 C4 107.8(2) . . ?
C11 N1 C4 111.2(2) . . ?
C2 N1 Gd1 107.82(14) . . ?
C11 N1 Gd1 108.64(15) . . ?
C4 N1 Gd1 109.75(14) . . ?
C8 N3 C10 109.7(2) . . ?
C8 N3 C13 110.57(19) . . ?
C10 N3 C13 110.52(19) . . ?
C8 N3 Gd1 105.71(14) . . ?
C10 N3 Gd1 110.53(14) . . ?
C13 N3 Gd1 109.67(14) . . ?
N2 C14 C13 112.7(2) . . ?
O8 C7 O7 125.1(2) . . ?
O8 C7 C8 117.0(2) . . ?
O7 C7 C8 117.8(2) . . ?
O8 C7 K2 57.35(14) . . ?
O7 C7 K2 69.88(14) . . ?
C8 C7 K2 161.12(17) . . ?
N2 C12 C11 111.5(2) . . ?
O10 C9 O9 125.0(2) . . ?
O10 C9 C10 118.3(2) . . ?
O9 C9 C10 116.7(2) . . ?
O10 C9 K1 83.90(15) . . ?
O9 C9 K1 54.06(13) . . ?
C10 C9 K1 140.35(16) . . ?
N3 C13 C14 110.9(2) . . ?
N3 C10 C9 113.6(2) . . ?
N1 C11 C12 110.5(2) . . ?
N1 C2 C1 109.0(2) . . ?
N3 C8 C7 114.0(2) . . ?
O4 C3 O3 125.5(2) . . ?
O4 C3 C4 117.4(2) . . ?
O3 C3 C4 117.1(2) . . ?
O4 C3 K1 44.44(12) . 1_655 ?
O3 C3 K1 157.99(17) . 1_655 ?
C4 C3 K1 77.37(13) . 1_655 ?
O2 C1 O1 123.9(2) . . ?
O2 C1 C2 118.4(2) . . ?
O1 C1 C2 117.7(2) . . ?
O2 C1 K1 83.10(14) . . ?
O1 C1 K1 59.44(12) . . ?
C2 C1 K1 130.88(15) . . ?
O2 C1 K1 81.96(15) . 2_657 ?
O1 C1 K1 53.33(12) . 2_657 ?
C2 C1 K1 142.27(16) . 2_657 ?
K1 C1 K1 79.72(6) . 2_657 ?
C5 O6 K2 126.89(18) . 2_656 ?
O6 C5 O5 124.5(2) . . ?
O6 C5 C6 116.1(2) . . ?
O5 C5 C6 119.4(2) . . ?
N2 C6 C5 114.9(2) . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.098
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_chemical_properties_physical    Efflorescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1413290'
_audit_update_record             
;
2015-07-16 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            GdDTPAHPO3
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H51 Gd2 K6 N6 O30 P'
_chemical_formula_weight         1531.82

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'
Gd Gd -0.1653 3.9035 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.4489(7)
_cell_length_b                   9.6088(6)
_cell_length_c                   15.2589(10)
_cell_angle_alpha                84.825(5)
_cell_angle_beta                 86.241(6)
_cell_angle_gamma                67.371(7)
_cell_volume                     1272.81(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             758
_exptl_absorpt_coefficient_mu    3.202
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.4467
_exptl_absorpt_correction_T_max  0.5668
_exptl_absorpt_process_details   ?

_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            16776
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5668
_reflns_number_gt                5293
_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)+(0.0319P)²+3.9697P] 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         5668
_refine_ls_number_parameters     367
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0843
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      2.160
_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
Gd1 Gd 0.89634(4) 1.65977(4) -0.30356(2) 0.01123(15) Uani 1 1 d . . .
K1 K 0.4092(5) 1.6916(3) -0.49306(17) 0.0559(9) Uani 1 1 d . . .
K2 K 0.6642(3) 1.6212(3) -0.71339(14) 0.0292(5) Uani 1 1 d . . .
K3 K 0.7712(2) 1.8469(2) -0.56165(15) 0.0251(4) Uani 1 1 d . . .
P1 P 0.8911(5) 1.4810(5) -0.4976(3) 0.0114(8) Uani 0.50 1 d PD . .
O1W O 0.5800(9) 1.7001(8) -0.8990(5) 0.0303(16) Uani 1 1 d D . .
O1 O 1.0357(7) 1.3872(7) -0.3041(4) 0.0162(12) Uani 1 1 d . . .
O8 O 1.2425(9) 1.6062(8) -0.1006(5) 0.0361(19) Uani 1 1 d . . .
O5 O 0.7417(7) 1.8939(7) -0.3781(4) 0.0178(13) Uani 1 1 d . . .
O2 O 1.1714(7) 1.1844(7) -0.2205(4) 0.0222(14) Uani 1 1 d . . .
O6 O 0.5236(8) 2.0963(8) -0.3946(5) 0.0323(17) Uani 1 1 d . . .
O7 O 1.0709(9) 1.5784(8) -0.1832(5) 0.0301(17) Uani 1 1 d . . .
O3 O 0.6805(8) 1.6151(7) -0.3518(4) 0.0244(15) Uani 1 1 d . . .
O10 O 1.2303(9) 1.8826(9) -0.3800(6) 0.044(2) Uani 1 1 d . . .
O4 O 0.5467(8) 1.4712(9) -0.3588(5) 0.0300(16) Uani 1 1 d . . .
O11 O 0.9560(9) 1.6048(9) -0.4496(5) 0.0187(17) Uani 0.75 1 d PDU . .
O9 O 1.1203(10) 1.7171(9) -0.3482(7) 0.054(3) Uani 1 1 d . . .
N1 N 0.7993(8) 1.4820(8) -0.1912(5) 0.0150(14) Uani 1 1 d . . .
N3 N 0.9297(8) 1.8860(8) -0.2225(5) 0.0176(15) Uani 1 1 d . . .
N2 N 0.6480(8) 1.8171(8) -0.2108(5) 0.0139(14) Uani 1 1 d . . .
C6 C 0.5810(10) 1.7170(10) -0.1573(6) 0.0180(18) Uani 1 1 d . . .
H6A H 0.5155 1.6895 -0.1948 0.022 Uiso 1 1 calc R . .
H6B H 0.5158 1.7726 -0.1084 0.022 Uiso 1 1 calc R . .
C1 C 1.0563(10) 1.3034(9) -0.2326(6) 0.0148(16) Uani 1 1 d . . .
C7 C 0.6054(10) 1.9754(10) -0.3549(6) 0.0186(18) Uani 1 1 d . . .
C9 C 0.7782(10) 1.9946(10) -0.1926(6) 0.0183(18) Uani 1 1 d . . .
H9A H 0.7236 2.0598 -0.2436 0.022 Uiso 1 1 calc R . .
H9B H 0.7927 2.0602 -0.1504 0.022 Uiso 1 1 calc R . .
C2 C 0.9366(10) 1.3550(10) -0.1578(6) 0.0173(17) Uani 1 1 d . . .
H2A H 0.9078 1.2700 -0.1337 0.021 Uiso 1 1 calc R . .
H2B H 0.9800 1.3876 -0.1099 0.021 Uiso 1 1 calc R . .
C5 C 0.7069(11) 1.5737(10) -0.1200(6) 0.0206(19) Uani 1 1 d . . .
H5A H 0.7742 1.6011 -0.0839 0.025 Uiso 1 1 calc R . .
H5B H 0.6599 1.5134 -0.0814 0.025 Uiso 1 1 calc R . .
C13 C 0.9999(11) 1.9591(11) -0.2921(7) 0.025(2) Uani 1 1 d . . .
H13A H 1.0409 2.0248 -0.2648 0.030 Uiso 1 1 calc R . .
H13B H 0.9200 2.0238 -0.3332 0.030 Uiso 1 1 calc R . .
C14 C 1.1293(12) 1.8433(11) -0.3436(7) 0.029(2) Uani 1 1 d . . .
C11 C 1.0330(11) 1.8264(11) -0.1476(7) 0.026(2) Uani 1 1 d . . .
H11A H 0.9709 1.8514 -0.0922 0.032 Uiso 1 1 calc R . .
H11B H 1.1058 1.8783 -0.1508 0.032 Uiso 1 1 calc R . .
C12 C 1.1239(11) 1.6569(11) -0.1441(6) 0.024(2) Uani 1 1 d . . .
C10 C 0.6836(11) 1.9104(10) -0.1488(6) 0.0197(18) Uani 1 1 d . . .
H10A H 0.7401 1.8438 -0.0988 0.024 Uiso 1 1 calc R . .
H10B H 0.5863 1.9841 -0.1250 0.024 Uiso 1 1 calc R . .
C8 C 0.5338(10) 1.9196(10) -0.2735(6) 0.0184(18) Uani 1 1 d . . .
H8A H 0.4638 2.0080 -0.2427 0.022 Uiso 1 1 calc R . .
H8B H 0.4716 1.8659 -0.2927 0.022 Uiso 1 1 calc R . .
C4 C 0.7083(10) 1.4184(10) -0.2384(6) 0.0193(18) Uani 1 1 d . . .
H4A H 0.6248 1.4103 -0.1982 0.023 Uiso 1 1 calc R . .
H4B H 0.7753 1.3149 -0.2535 0.023 Uiso 1 1 calc R . .
C3 C 0.6381(9) 1.5102(10) -0.3223(6) 0.0171(17) Uani 1 1 d . . .
O3W O 0.7338(10) 0.9072(9) 0.0544(5) 0.0396(19) Uani 1 1 d D . .
O4W O 0.7005(8) 1.2050(8) -0.0145(4) 0.0257(15) Uani 1 1 d D . .
O2W O 0.1002(19) 1.755(2) -0.5622(11) 0.044(4) Uani 0.50 1 d PD . .
H1WA H 0.631(14) 1.752(14) -0.920(9) 0.053 Uiso 1 1 d D . .
H3WA H 0.773(15) 0.884(9) 0.105(4) 0.053 Uiso 1 1 d D . .
H1WB H 0.641(13) 1.609(5) -0.903(9) 0.053 Uiso 1 1 d D . .
H3WB H 0.707(13) 1.001(2) 0.042(3) 0.053 Uiso 1 1 d D . .
H2WA H 0.0736 1.8380 -0.5369 0.053 Uiso 0.50 1 d PRD . .
O12 O 0.7313(8) 1.5644(8) -0.5417(5) 0.0094(14) Uani 0.75 1 d PDU . .
H4WA H 0.711(9) 1.262(8) 0.022(5) 0.011 Uiso 1 1 d D . .
H4WB H 0.615(6) 1.245(8) -0.039(5) 0.011 Uiso 1 1 d D . .
H2WB H 0.042(15) 1.769(12) -0.605(8) 0.011 Uiso 0.50 1 d PD . .
H1 H 0.846(5) 1.439(5) -0.4215(17) 0.011 Uiso 0.50 1 d PD . .


_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
Gd1 O11 2.320(8) . ?
Gd1 O5 2.391(6) . ?
Gd1 O3 2.411(6) . ?
Gd1 O7 2.419(7) . ?
Gd1 O9 2.426(8) . ?
Gd1 O1 2.438(6) . ?
Gd1 N2 2.649(7) . ?
Gd1 N1 2.678(7) . ?
Gd1 N3 2.723(7) . ?
Gd1 K2 3.998(2) 2_784 ?
Gd1 K3 4.223(2) . ?
K1 O10 2.647(9) 1_455 ?
K1 O6 2.778(7) 2_694 ?
K1 O4 2.782(8) 2_684 ?
K1 O4 2.796(8) . ?
K1 O12 2.883(8) . ?
K1 O2W 2.988(17) . ?
K1 O12 3.206(8) 2_684 ?
K1 O3 3.278(7) . ?
K1 C14 3.340(11) 1_455 ?
K1 O9 3.345(8) 1_455 ?
K1 C3 3.395(9) . ?
K1 K1 3.431(5) 2_684 ?
K1 H2WA 3.0258 . ?
K2 O4 2.621(7) 2_684 ?
K2 O12 2.695(7) . ?
K2 O1 2.836(6) 2_784 ?
K2 O2 2.935(7) 2_784 ?
K2 O1W 2.945(8) . ?
K2 O7 2.961(8) 2_784 ?
K2 C1 3.044(8) 2_784 ?
K2 O6 3.155(9) 2_694 ?
K2 O9 3.194(9) 2_784 ?
K2 C12 3.498(10) 2_784 ?
K2 C3 3.534(9) 2_684 ?
K2 K3 3.740(3) . ?
K2 H1WB 2.93(14) . ?
K3 O10 2.665(8) 2_794 ?
K3 O6 2.740(7) 2_694 ?
K3 O11 2.816(8) . ?
K3 O5 2.855(6) . ?
K3 O12 2.868(7) . ?
K3 O2W 2.887(17) 1_655 ?
K3 O1 3.125(6) 2_784 ?
K3 P1 3.326(5) . ?
K3 O2 3.355(7) 2_784 ?
K3 C7 3.536(10) . ?
K3 P1 3.613(5) 2_784 ?
P1 O11 1.571(9) 2_784 ?
P1 O12 1.575(8) . ?
P1 O11 1.761(10) . ?
P1 P1 2.219(8) 2_784 ?
P1 K3 3.613(5) 2_784 ?
P1 K1 3.813(5) 2_684 ?
P1 H1 1.29(2) . ?
O1W H1WA 0.85(2) . ?
O1W H1WB 0.85(2) . ?
O1 C1 1.275(10) . ?
O1 K2 2.836(6) 2_784 ?
O1 K3 3.125(6) 2_784 ?
O8 C12 1.246(11) . ?
O5 C7 1.270(11) . ?
O2 C1 1.247(10) . ?
O2 K2 2.935(7) 2_784 ?
O2 K3 3.355(7) 2_784 ?
O6 C7 1.248(11) . ?
O6 K3 2.740(7) 2_694 ?
O6 K1 2.778(7) 2_694 ?
O6 K2 3.155(9) 2_694 ?
O7 C12 1.260(11) . ?
O7 K2 2.961(8) 2_784 ?
O3 C3 1.259(11) . ?
O10 C14 1.237(12) . ?
O10 K1 2.647(9) 1_655 ?
O10 K3 2.665(8) 2_794 ?
O4 C3 1.243(11) . ?
O4 K2 2.621(7) 2_684 ?
O4 K1 2.782(8) 2_684 ?
O11 P1 1.571(9) 2_784 ?
O9 C14 1.256(12) . ?
O9 K2 3.194(9) 2_784 ?
O9 K1 3.345(8) 1_655 ?
N1 C5 1.476(11) . ?
N1 C2 1.480(11) . ?
N1 C4 1.482(11) . ?
N3 C11 1.478(12) . ?
N3 C13 1.480(12) . ?
N3 C9 1.483(11) . ?
N2 C8 1.482(11) . ?
N2 C10 1.496(11) . ?
N2 C6 1.500(10) . ?
C6 C5 1.524(12) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C1 C2 1.526(12) . ?
C1 K2 3.044(8) 2_784 ?
C7 C8 1.528(12) . ?
C9 C10 1.510(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C13 C14 1.529(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 K1 3.340(11) 1_655 ?
C11 C12 1.519(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 K2 3.498(10) 2_784 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C4 C3 1.521(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 K2 3.534(9) 2_684 ?
O3W H3WA 0.85(2) . ?
O3W H3WB 0.85(2) . ?
O4W H4WA 0.85(2) . ?
O4W H4WB 0.84(2) . ?
O2W K3 2.887(17) 1_455 ?
O2W H2WA 0.8584 . ?
O2W H2WB 0.85(2) . ?
O12 K1 3.206(8) 2_684 ?

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
O11 Gd1 O5 78.7(2) . . ?
O11 Gd1 O3 75.2(3) . . ?
O5 Gd1 O3 75.5(2) . . ?
O11 Gd1 O7 126.8(3) . . ?
O5 Gd1 O7 137.1(2) . . ?
O3 Gd1 O7 138.7(2) . . ?
O11 Gd1 O9 72.5(3) . . ?
O5 Gd1 O9 88.4(3) . . ?
O3 Gd1 O9 146.1(3) . . ?
O7 Gd1 O9 71.7(3) . . ?
O11 Gd1 O1 73.1(2) . . ?
O5 Gd1 O1 149.5(2) . . ?
O3 Gd1 O1 86.1(2) . . ?
O7 Gd1 O1 71.5(2) . . ?
O9 Gd1 O1 93.9(2) . . ?
O11 Gd1 N2 136.4(2) . . ?
O5 Gd1 N2 66.7(2) . . ?
O3 Gd1 N2 71.1(2) . . ?
O7 Gd1 N2 96.9(2) . . ?
O9 Gd1 N2 129.5(2) . . ?
O1 Gd1 N2 129.9(2) . . ?
O11 Gd1 N1 120.6(3) . . ?
O5 Gd1 N1 127.1(2) . . ?
O3 Gd1 N1 65.3(2) . . ?
O7 Gd1 N1 73.5(2) . . ?
O9 Gd1 N1 142.7(3) . . ?
O1 Gd1 N1 62.1(2) . . ?
N2 Gd1 N1 67.9(2) . . ?
O11 Gd1 N3 127.1(3) . . ?
O5 Gd1 N3 72.5(2) . . ?
O3 Gd1 N3 134.7(2) . . ?
O7 Gd1 N3 64.6(2) . . ?
O9 Gd1 N3 63.5(3) . . ?
O1 Gd1 N3 135.0(2) . . ?
N2 Gd1 N3 67.1(2) . . ?
N1 Gd1 N3 112.2(2) . . ?
O11 Gd1 K2 79.5(2) . 2_784 ?
O5 Gd1 K2 140.04(15) . 2_784 ?
O3 Gd1 K2 129.52(17) . 2_784 ?
O7 Gd1 K2 47.5(2) . 2_784 ?
O9 Gd1 K2 53.0(2) . 2_784 ?
O1 Gd1 K2 44.58(14) . 2_784 ?
N2 Gd1 K2 144.01(15) . 2_784 ?
N1 Gd1 K2 92.87(16) . 2_784 ?
N3 Gd1 K2 95.27(16) . 2_784 ?
O11 Gd1 K3 38.72(19) . . ?
O5 Gd1 K3 40.31(15) . . ?
O3 Gd1 K3 67.24(16) . . ?
O7 Gd1 K3 152.80(19) . . ?
O9 Gd1 K3 81.1(3) . . ?
O1 Gd1 K3 110.11(14) . . ?
N2 Gd1 K3 101.37(15) . . ?
N1 Gd1 K3 132.27(15) . . ?
N3 Gd1 K3 104.37(16) . . ?
K2 Gd1 K3 113.65(4) 2_784 . ?
O10 K1 O6 96.8(2) 1_455 2_694 ?
O10 K1 O4 151.7(3) 1_455 2_684 ?
O6 K1 O4 85.7(2) 2_694 2_684 ?
O10 K1 O4 92.5(3) 1_455 . ?
O6 K1 O4 138.9(2) 2_694 . ?
O4 K1 O4 104.1(2) 2_684 . ?
O10 K1 O12 137.3(3) 1_455 . ?
O6 K1 O12 72.0(2) 2_694 . ?
O4 K1 O12 70.3(2) 2_684 . ?
O4 K1 O12 74.2(2) . . ?
O10 K1 O2W 79.2(4) 1_455 . ?
O6 K1 O2W 96.6(3) 2_694 . ?
O4 K1 O2W 72.5(4) 2_684 . ?
O4 K1 O2W 124.5(3) . . ?
O12 K1 O2W 141.6(4) . . ?
O10 K1 O12 98.1(2) 1_455 2_684 ?
O6 K1 O12 150.6(2) 2_694 2_684 ?
O4 K1 O12 69.4(2) 2_684 2_684 ?
O4 K1 O12 65.40(18) . 2_684 ?
O12 K1 O12 111.63(17) . 2_684 ?
O2W K1 O12 61.8(4) . 2_684 ?
O10 K1 O3 85.9(3) 1_455 . ?
O6 K1 O3 99.0(2) 2_694 . ?
O4 K1 O3 121.7(2) 2_684 . ?
O4 K1 O3 41.85(18) . . ?
O12 K1 O3 57.0(2) . . ?
O2W K1 O3 159.6(3) . . ?
O12 K1 O3 107.25(18) 2_684 . ?
O10 K1 C14 19.8(2) 1_455 1_455 ?
O6 K1 C14 113.8(3) 2_694 1_455 ?
O4 K1 C14 137.7(3) 2_684 1_455 ?
O4 K1 C14 85.7(2) . 1_455 ?
O12 K1 C14 149.9(3) . 1_455 ?
O2W K1 C14 68.4(4) . 1_455 ?
O12 K1 C14 78.3(2) 2_684 1_455 ?
O3 K1 C14 93.2(2) . 1_455 ?
O10 K1 O9 41.4(2) 1_455 1_455 ?
O6 K1 O9 133.0(2) 2_694 1_455 ?
O4 K1 O9 120.6(2) 2_684 1_455 ?
O4 K1 O9 76.1(2) . 1_455 ?
O12 K1 O9 150.1(3) . 1_455 ?
O2W K1 O9 61.7(4) . 1_455 ?
O12 K1 O9 56.73(19) 2_684 1_455 ?
O3 K1 O9 97.9(2) . 1_455 ?
C14 K1 O9 21.7(2) 1_455 1_455 ?
O10 K1 C3 87.3(3) 1_455 . ?
O6 K1 C3 120.3(2) 2_694 . ?
O4 K1 C3 115.8(2) 2_684 . ?
O4 K1 C3 20.4(2) . . ?
O12 K1 C3 66.1(2) . . ?
O2W K1 C3 142.1(3) . . ?
O12 K1 C3 85.6(2) 2_684 . ?
O3 K1 C3 21.66(18) . . ?
C14 K1 C3 87.4(3) 1_455 . ?
O9 K1 C3 84.8(2) 1_455 . ?
O10 K1 K1 138.6(2) 1_455 2_684 ?
O6 K1 K1 123.6(2) 2_694 2_684 ?
O4 K1 K1 52.22(18) 2_684 2_684 ?
O4 K1 K1 51.86(17) . 2_684 ?
O12 K1 K1 60.28(18) . 2_684 ?
O2W K1 K1 102.6(4) . 2_684 ?
O12 K1 K1 51.35(15) 2_684 2_684 ?
O3 K1 K1 79.57(17) . 2_684 ?
C14 K1 K1 122.6(2) 1_455 2_684 ?
O9 K1 K1 102.48(18) 1_455 2_684 ?
C3 K1 K1 65.70(18) . 2_684 ?
O10 K1 H2WA 64.4 1_455 . ?
O6 K1 H2WA 91.1 2_694 . ?
O4 K1 H2WA 87.4 2_684 . ?
O4 K1 H2WA 128.6 . . ?
O12 K1 H2WA 152.5 . . ?
O2W K1 H2WA 16.4 . . ?
O12 K1 H2WA 73.0 2_684 . ?
O3 K1 H2WA 149.7 . . ?
C14 K1 H2WA 56.7 1_455 . ?
O9 K1 H2WA 55.9 1_455 . ?
C3 K1 H2WA 140.8 . . ?
K1 K1 H2WA 118.1 2_684 . ?
O4 K2 O12 75.7(2) 2_684 . ?
O4 K2 O1 144.5(2) 2_684 2_784 ?
O12 K2 O1 71.7(2) . 2_784 ?
O4 K2 O2 162.1(2) 2_684 2_784 ?
O12 K2 O2 103.4(2) . 2_784 ?
O1 K2 O2 45.13(17) 2_784 2_784 ?
O4 K2 O1W 104.3(2) 2_684 . ?
O12 K2 O1W 176.9(2) . . ?
O1 K2 O1W 109.0(2) 2_784 . ?
O2 K2 O1W 75.7(2) 2_784 . ?
O4 K2 O7 121.8(2) 2_684 2_784 ?
O12 K2 O7 108.3(2) . 2_784 ?
O1 K2 O7 58.57(18) 2_784 2_784 ?
O2 K2 O7 75.76(19) 2_784 2_784 ?
O1W K2 O7 74.4(2) . 2_784 ?
O4 K2 C1 169.2(2) 2_684 2_784 ?
O12 K2 C1 94.4(2) . 2_784 ?
O1 K2 C1 24.72(19) 2_784 2_784 ?
O2 K2 C1 24.0(2) 2_784 2_784 ?
O1W K2 C1 85.9(2) . 2_784 ?
O7 K2 C1 57.0(2) 2_784 2_784 ?
O4 K2 O6 81.2(2) 2_684 2_694 ?
O12 K2 O6 68.8(2) . 2_694 ?
O1 K2 O6 99.40(19) 2_784 2_694 ?
O2 K2 O6 81.83(19) 2_784 2_694 ?
O1W K2 O6 108.1(2) . 2_694 ?
O7 K2 O6 156.11(19) 2_784 2_694 ?
C1 K2 O6 99.1(2) 2_784 2_694 ?
O4 K2 O9 81.2(2) 2_684 2_784 ?
O12 K2 O9 63.2(2) . 2_784 ?
O1 K2 O9 72.0(2) 2_784 2_784 ?
O2 K2 O9 114.7(2) 2_784 2_784 ?
O1W K2 O9 119.9(2) . 2_784 ?
O7 K2 O9 54.8(2) 2_784 2_784 ?
C1 K2 O9 90.8(2) 2_784 2_784 ?
O6 K2 O9 131.5(2) 2_694 2_784 ?
O4 K2 C12 104.6(2) 2_684 2_784 ?
O12 K2 C12 117.2(2) . 2_784 ?
O1 K2 C12 78.9(2) 2_784 2_784 ?
O2 K2 C12 91.8(2) 2_784 2_784 ?
O1W K2 C12 65.8(2) . 2_784 ?
O7 K2 C12 20.4(2) 2_784 2_784 ?
C1 K2 C12 76.1(2) 2_784 2_784 ?
O6 K2 C12 172.3(2) 2_694 2_784 ?
O9 K2 C12 55.3(2) 2_784 2_784 ?
O4 K2 C3 15.9(2) 2_684 2_684 ?
O12 K2 C3 91.2(2) . 2_684 ?
O1 K2 C3 155.6(2) 2_784 2_684 ?
O2 K2 C3 159.3(2) 2_784 2_684 ?
O1W K2 C3 89.0(2) . 2_684 ?
O7 K2 C3 113.8(2) 2_784 2_684 ?
C1 K2 C3 170.5(2) 2_784 2_684 ?
O6 K2 C3 90.1(2) 2_694 2_684 ?
O9 K2 C3 84.9(2) 2_784 2_684 ?
C12 K2 C3 94.5(2) 2_784 2_684 ?
O4 K2 K3 111.53(17) 2_684 . ?
O12 K2 K3 49.75(16) . . ?
O1 K2 K3 54.68(13) 2_784 . ?
O2 K2 K3 58.88(14) 2_784 . ?
O1W K2 K3 128.05(17) . . ?
O7 K2 K3 113.25(14) 2_784 . ?
C1 K2 K3 63.04(17) 2_784 . ?
O6 K2 K3 45.86(13) 2_694 . ?
O9 K2 K3 102.1(2) 2_784 . ?
C12 K2 K3 133.44(17) 2_784 . ?
C3 K2 K3 126.13(16) 2_684 . ?
O4 K2 H1WB 104(3) 2_684 . ?
O12 K2 H1WB 166.6(6) . . ?
O1 K2 H1WB 104(3) 2_784 . ?
O2 K2 H1WB 81(3) 2_784 . ?
O1W K2 H1WB 16.6(6) . . ?
O7 K2 H1WB 60.0(15) 2_784 . ?
C1 K2 H1WB 84(3) 2_784 . ?
O6 K2 H1WB 124.6(6) 2_694 . ?
O9 K2 H1WB 103.4(6) 2_784 . ?
C12 K2 H1WB 49.5(7) 2_784 . ?
C3 K2 H1WB 88(3) 2_684 . ?
K3 K2 H1WB 139(2) . . ?
O10 K3 O6 96.1(2) 2_794 2_694 ?
O10 K3 O11 135.5(3) 2_794 . ?
O6 K3 O11 126.4(2) 2_694 . ?
O10 K3 O5 97.3(2) 2_794 . ?
O6 K3 O5 103.1(2) 2_694 . ?
O11 K3 O5 63.6(2) . . ?
O10 K3 O12 164.7(3) 2_794 . ?
O6 K3 O12 72.7(2) 2_694 . ?
O11 K3 O12 58.7(2) . . ?
O5 K3 O12 95.52(19) . . ?
O10 K3 O2W 85.0(4) 2_794 1_655 ?
O6 K3 O2W 164.4(4) 2_694 1_655 ?
O11 K3 O2W 58.0(4) . 1_655 ?
O5 K3 O2W 92.1(4) . 1_655 ?
O12 K3 O2W 103.0(4) . 1_655 ?
O10 K3 O1 108.3(2) 2_794 2_784 ?
O6 K3 O1 102.3(2) 2_694 2_784 ?
O11 K3 O1 78.0(2) . 2_784 ?
O5 K3 O1 141.46(18) . 2_784 ?
O12 K3 O1 65.35(18) . 2_784 ?
O2W K3 O1 62.9(4) 1_655 2_784 ?
O10 K3 P1 161.9(2) 2_794 . ?
O6 K3 P1 100.69(17) 2_694 . ?
O11 K3 P1 31.97(19) . . ?
O5 K3 P1 85.46(15) . . ?
O12 K3 P1 28.25(15) . . ?
O2W K3 P1 77.0(4) 1_655 . ?
O1 K3 P1 61.63(13) 2_784 . ?
O10 K3 O2 77.5(2) 2_794 2_784 ?
O6 K3 O2 81.1(2) 2_694 2_784 ?
O11 K3 O2 117.7(2) . 2_784 ?
O5 K3 O2 173.70(18) . 2_784 ?
O12 K3 O2 90.16(19) . 2_784 ?
O2W K3 O2 83.9(4) 1_655 2_784 ?
O1 K3 O2 39.80(15) 2_784 2_784 ?
P1 K3 O2 98.39(14) . 2_784 ?
O10 K3 C7 92.6(2) 2_794 . ?
O6 K3 C7 84.9(2) 2_694 . ?
O11 K3 C7 80.0(2) . . ?
O5 K3 C7 19.43(19) . . ?
O12 K3 C7 96.7(2) . . ?
O2W K3 C7 110.6(4) 1_655 . ?
O1 K3 C7 156.81(19) 2_784 . ?
P1 K3 C7 95.52(17) . . ?
O2 K3 C7 161.89(19) 2_784 . ?
O10 K3 P1 125.2(2) 2_794 2_784 ?
O6 K3 P1 136.93(18) 2_694 2_784 ?
O11 K3 P1 24.50(17) . 2_784 ?
O5 K3 P1 84.87(15) . 2_784 ?
O12 K3 P1 64.36(16) . 2_784 ?
O2W K3 P1 40.3(3) 1_655 2_784 ?
O1 K3 P1 56.91(13) 2_784 2_784 ?
P1 K3 P1 37.00(13) . 2_784 ?
O2 K3 P1 95.18(14) 2_784 2_784 ?
C7 K3 P1 102.90(16) . 2_784 ?
O10 K3 K2 119.2(2) 2_794 . ?
O6 K3 K2 55.72(18) 2_694 . ?
O11 K3 K2 97.95(19) . . ?
O5 K3 K2 137.79(14) . . ?
O12 K3 K2 45.81(14) . . ?
O2W K3 K2 110.3(4) 1_655 . ?
O1 K3 K2 47.77(12) 2_784 . ?
P1 K3 K2 66.58(9) . . ?
O2 K3 K2 48.49(12) 2_784 . ?
C7 K3 K2 129.54(16) . . ?
P1 K3 K2 89.93(9) 2_784 . ?
O11 P1 O12 123.6(5) 2_784 . ?
O11 P1 O11 96.7(4) 2_784 . ?
O12 P1 O11 113.0(4) . . ?
O11 P1 P1 52.0(4) 2_784 2_784 ?
O12 P1 P1 134.6(4) . 2_784 ?
O11 P1 P1 44.7(3) . 2_784 ?
O11 P1 K3 108.4(3) 2_784 . ?
O12 P1 K3 59.5(3) . . ?
O11 P1 K3 57.9(3) . . ?
P1 P1 K3 78.6(2) 2_784 . ?
O11 P1 K3 48.0(3) 2_784 2_784 ?
O12 P1 K3 153.9(3) . 2_784 ?
O11 P1 K3 93.0(3) . 2_784 ?
P1 P1 K3 64.4(2) 2_784 2_784 ?
K3 P1 K3 143.00(13) . 2_784 ?
O11 P1 K1 113.3(4) 2_784 2_684 ?
O12 P1 K1 55.8(3) . 2_684 ?
O11 P1 K1 149.3(3) . 2_684 ?
P1 P1 K1 164.2(3) 2_784 2_684 ?
K3 P1 K1 114.68(12) . 2_684 ?
K3 P1 K1 101.92(11) 2_784 2_684 ?
O11 P1 H1 127(2) 2_784 . ?
O12 P1 H1 99.9(17) . . ?
O11 P1 H1 91.3(14) . . ?
P1 P1 H1 116.5(12) 2_784 . ?
K3 P1 H1 120(2) . . ?
K3 P1 H1 80(2) 2_784 . ?
K1 P1 H1 65.7(12) 2_684 . ?
K2 O1W H1WA 105(10) . . ?
K2 O1W H1WB 81(10) . . ?
H1WA O1W H1WB 105(10) . . ?
C1 O1 Gd1 120.8(5) . . ?
C1 O1 K2 86.8(5) . 2_784 ?
Gd1 O1 K2 98.3(2) . 2_784 ?
C1 O1 K3 101.1(5) . 2_784 ?
Gd1 O1 K3 137.8(2) . 2_784 ?
K2 O1 K3 77.55(16) 2_784 2_784 ?
C7 O5 Gd1 124.9(5) . . ?
C7 O5 K3 112.2(5) . . ?
Gd1 O5 K3 106.9(2) . . ?
C1 O2 K2 82.9(5) . 2_784 ?
C1 O2 K3 90.8(5) . 2_784 ?
K2 O2 K3 72.63(15) 2_784 2_784 ?
C7 O6 K3 122.3(6) . 2_694 ?
C7 O6 K1 133.0(6) . 2_694 ?
K3 O6 K1 101.3(2) 2_694 2_694 ?
C7 O6 K2 119.4(6) . 2_694 ?
K3 O6 K2 78.42(19) 2_694 2_694 ?
K1 O6 K2 83.4(2) 2_694 2_694 ?
C12 O7 Gd1 127.8(6) . . ?
C12 O7 K2 104.6(6) . 2_784 ?
Gd1 O7 K2 95.5(2) . 2_784 ?
C3 O3 Gd1 126.0(6) . . ?
C3 O3 K1 84.4(5) . . ?
Gd1 O3 K1 149.2(3) . . ?
C14 O10 K1 113.6(7) . 1_655 ?
C14 O10 K3 131.8(7) . 2_794 ?
K1 O10 K3 105.7(3) 1_655 2_794 ?
C3 O4 K2 128.7(6) . 2_684 ?
C3 O4 K1 129.8(6) . 2_684 ?
K2 O4 K1 94.1(2) 2_684 2_684 ?
C3 O4 K1 108.1(6) . . ?
K2 O4 K1 107.3(3) 2_684 . ?
K1 O4 K1 75.9(2) 2_684 . ?
P1 O11 P1 83.3(4) 2_784 . ?
P1 O11 Gd1 134.1(5) 2_784 . ?
P1 O11 Gd1 121.2(4) . . ?
P1 O11 K3 107.5(4) 2_784 . ?
P1 O11 K3 90.2(3) . . ?
Gd1 O11 K3 110.3(3) . . ?
C14 O9 Gd1 124.8(7) . . ?
C14 O9 K2 133.5(8) . 2_784 ?
Gd1 O9 K2 89.6(2) . 2_784 ?
C14 O9 K1 79.0(6) . 1_655 ?
Gd1 O9 K1 149.6(4) . 1_655 ?
K2 O9 K1 83.69(19) 2_784 1_655 ?
C5 N1 C2 112.1(7) . . ?
C5 N1 C4 111.3(7) . . ?
C2 N1 C4 108.0(7) . . ?
C5 N1 Gd1 108.1(5) . . ?
C2 N1 Gd1 107.5(5) . . ?
C4 N1 Gd1 109.8(5) . . ?
C11 N3 C13 109.8(7) . . ?
C11 N3 C9 110.2(7) . . ?
C13 N3 C9 110.6(7) . . ?
C11 N3 Gd1 111.7(5) . . ?
C13 N3 Gd1 103.9(5) . . ?
C9 N3 Gd1 110.5(5) . . ?
C8 N2 C10 108.7(7) . . ?
C8 N2 C6 109.7(6) . . ?
C10 N2 C6 107.8(7) . . ?
C8 N2 Gd1 107.6(5) . . ?
C10 N2 Gd1 111.0(5) . . ?
C6 N2 Gd1 112.0(5) . . ?
N2 C6 C5 111.1(7) . . ?
N2 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
O2 C1 O1 123.0(8) . . ?
O2 C1 C2 119.0(8) . . ?
O1 C1 C2 118.0(7) . . ?
O2 C1 K2 73.1(5) . 2_784 ?
O1 C1 K2 68.5(4) . 2_784 ?
C2 C1 K2 131.6(5) . 2_784 ?
O6 C7 O5 125.0(9) . . ?
O6 C7 C8 117.3(8) . . ?
O5 C7 C8 117.7(7) . . ?
O6 C7 K3 87.8(6) . . ?
O5 C7 K3 48.4(4) . . ?
C8 C7 K3 138.3(6) . . ?
N3 C9 C10 110.0(7) . . ?
N3 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N3 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N1 C2 C1 109.6(7) . . ?
N1 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
N1 C5 C6 110.9(7) . . ?
N1 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.0 . . ?
N3 C13 C14 112.0(7) . . ?
N3 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
N3 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
O10 C14 O9 125.4(10) . . ?
O10 C14 C13 118.0(9) . . ?
O9 C14 C13 116.5(8) . . ?
O10 C14 K1 46.6(5) . 1_655 ?
O9 C14 K1 79.4(6) . 1_655 ?
C13 C14 K1 161.6(6) . 1_655 ?
N3 C11 C12 114.4(8) . . ?
N3 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
N3 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
O8 C12 O7 125.2(9) . . ?
O8 C12 C11 117.3(8) . . ?
O7 C12 C11 117.4(8) . . ?
O8 C12 K2 84.2(6) . 2_784 ?
O7 C12 K2 55.0(5) . 2_784 ?
C11 C12 K2 139.0(7) . 2_784 ?
N2 C10 C9 112.5(7) . . ?
N2 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N2 C8 C7 113.7(7) . . ?
N2 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
N2 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N1 C4 C3 114.5(7) . . ?
N1 C4 H4A 108.6 . . ?
C3 C4 H4A 108.6 . . ?
N1 C4 H4B 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
O4 C3 O3 124.7(9) . . ?
O4 C3 C4 116.8(8) . . ?
O3 C3 C4 118.4(7) . . ?
O4 C3 K1 51.5(5) . . ?
O3 C3 K1 74.0(5) . . ?
C4 C3 K1 166.2(6) . . ?
O4 C3 K2 35.3(4) . 2_684 ?
O3 C3 K2 147.8(6) . 2_684 ?
C4 C3 K2 88.3(5) . 2_684 ?
K1 C3 K2 78.04(19) . 2_684 ?
H3WA O3W H3WB 110(4) . . ?
H4WA O4W H4WB 111(4) . . ?
K3 O2W K1 158.3(7) 1_455 . ?
K3 O2W H2WA 80.7 1_455 . ?
K1 O2W H2WA 84.3 . . ?
K3 O2W H2WB 51(10) 1_455 . ?
K1 O2W H2WB 151(10) . . ?
H2WA O2W H2WB 108.8 . . ?
P1 O12 K2 129.7(4) . . ?
P1 O12 K3 92.2(3) . . ?
K2 O12 K3 84.4(2) . . ?
P1 O12 K1 139.8(4) . . ?
K2 O12 K1 90.3(2) . . ?
K3 O12 K1 95.8(2) . . ?
P1 O12 K1 100.2(3) . 2_684 ?
K2 O12 K1 95.0(2) . 2_684 ?
K3 O12 K1 164.1(3) . 2_684 ?
K1 O12 K1 68.37(17) . 2_684 ?

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
O4 K2 K3 O10 -128.8(3) 2_684 . . 2_794 ?
O12 K2 K3 O10 -175.7(3) . . . 2_794 ?
O1 K2 K3 O10 88.7(3) 2_784 . . 2_794 ?
O2 K2 K3 O10 34.3(3) 2_784 . . 2_794 ?
O1W K2 K3 O10 1.4(3) . . . 2_794 ?
O7 K2 K3 O10 89.4(3) 2_784 . . 2_794 ?
C1 K2 K3 O10 61.4(3) 2_784 . . 2_794 ?
O6 K2 K3 O10 -76.4(3) 2_694 . . 2_794 ?
O9 K2 K3 O10 146.1(2) 2_784 . . 2_794 ?
C12 K2 K3 O10 92.9(3) 2_784 . . 2_794 ?
C3 K2 K3 O10 -121.5(3) 2_684 . . 2_794 ?
O4 K2 K3 O6 -52.3(3) 2_684 . . 2_694 ?
O12 K2 K3 O6 -99.3(3) . . . 2_694 ?
O1 K2 K3 O6 165.2(2) 2_784 . . 2_694 ?
O2 K2 K3 O6 110.8(2) 2_784 . . 2_694 ?
O1W K2 K3 O6 77.9(3) . . . 2_694 ?
O7 K2 K3 O6 165.9(2) 2_784 . . 2_694 ?
C1 K2 K3 O6 137.9(3) 2_784 . . 2_694 ?
O9 K2 K3 O6 -137.5(2) 2_784 . . 2_694 ?
C12 K2 K3 O6 169.3(3) 2_784 . . 2_694 ?
C3 K2 K3 O6 -45.0(3) 2_684 . . 2_694 ?
O4 K2 K3 O11 76.7(3) 2_684 . . . ?
O12 K2 K3 O11 29.7(3) . . . . ?
O1 K2 K3 O11 -65.8(2) 2_784 . . . ?
O2 K2 K3 O11 -120.2(2) 2_784 . . . ?
O1W K2 K3 O11 -153.1(3) . . . . ?
O7 K2 K3 O11 -65.1(2) 2_784 . . . ?
C1 K2 K3 O11 -93.1(2) 2_784 . . . ?
O6 K2 K3 O11 129.0(3) 2_694 . . . ?
O9 K2 K3 O11 -8.5(2) 2_784 . . . ?
C12 K2 K3 O11 -61.6(3) 2_784 . . . ?
C3 K2 K3 O11 84.0(3) 2_684 . . . ?
O4 K2 K3 O5 17.6(3) 2_684 . . . ?
O12 K2 K3 O5 -29.3(3) . . . . ?
O1 K2 K3 O5 -124.9(3) 2_784 . . . ?
O2 K2 K3 O5 -179.3(3) 2_784 . . . ?
O1W K2 K3 O5 147.8(3) . . . . ?
O7 K2 K3 O5 -124.2(3) 2_784 . . . ?
C1 K2 K3 O5 -152.2(3) 2_784 . . . ?
O6 K2 K3 O5 70.0(3) 2_694 . . . ?
O9 K2 K3 O5 -67.5(3) 2_784 . . . ?
C12 K2 K3 O5 -120.7(3) 2_784 . . . ?
C3 K2 K3 O5 24.9(3) 2_684 . . . ?
O4 K2 K3 O12 47.0(3) 2_684 . . . ?
O1 K2 K3 O12 -95.6(3) 2_784 . . . ?
O2 K2 K3 O12 -150.0(3) 2_784 . . . ?
O1W K2 K3 O12 177.2(3) . . . . ?
O7 K2 K3 O12 -94.8(3) 2_784 . . . ?
C1 K2 K3 O12 -122.8(3) 2_784 . . . ?
O6 K2 K3 O12 99.3(3) 2_694 . . . ?
O9 K2 K3 O12 -38.2(2) 2_784 . . . ?
C12 K2 K3 O12 -91.4(3) 2_784 . . . ?
C3 K2 K3 O12 54.3(3) 2_684 . . . ?
O4 K2 K3 O2W 135.5(4) 2_684 . . 1_655 ?
O12 K2 K3 O2W 88.5(4) . . . 1_655 ?
O1 K2 K3 O2W -7.0(4) 2_784 . . 1_655 ?
O2 K2 K3 O2W -61.4(4) 2_784 . . 1_655 ?
O1W K2 K3 O2W -94.3(4) . . . 1_655 ?
O7 K2 K3 O2W -6.3(4) 2_784 . . 1_655 ?
C1 K2 K3 O2W -34.3(4) 2_784 . . 1_655 ?
O6 K2 K3 O2W -172.2(4) 2_694 . . 1_655 ?
O9 K2 K3 O2W 50.3(4) 2_784 . . 1_655 ?
C12 K2 K3 O2W -2.9(4) 2_784 . . 1_655 ?
C3 K2 K3 O2W 142.8(4) 2_684 . . 1_655 ?
O4 K2 K3 O1 142.5(3) 2_684 . . 2_784 ?
O12 K2 K3 O1 95.6(3) . . . 2_784 ?
O2 K2 K3 O1 -54.4(2) 2_784 . . 2_784 ?
O1W K2 K3 O1 -87.3(3) . . . 2_784 ?
O7 K2 K3 O1 0.7(2) 2_784 . . 2_784 ?
C1 K2 K3 O1 -27.3(2) 2_784 . . 2_784 ?
O6 K2 K3 O1 -165.2(2) 2_694 . . 2_784 ?
O9 K2 K3 O1 57.3(2) 2_784 . . 2_784 ?
C12 K2 K3 O1 4.2(3) 2_784 . . 2_784 ?
C3 K2 K3 O1 149.8(3) 2_684 . . 2_784 ?
O4 K2 K3 P1 70.3(2) 2_684 . . . ?
O12 K2 K3 P1 23.4(2) . . . . ?
O1 K2 K3 P1 -72.16(17) 2_784 . . . ?
O2 K2 K3 P1 -126.56(17) 2_784 . . . ?
O1W K2 K3 P1 -159.5(2) . . . . ?
O7 K2 K3 P1 -71.45(18) 2_784 . . . ?
C1 K2 K3 P1 -99.5(2) 2_784 . . . ?
O6 K2 K3 P1 122.7(2) 2_694 . . . ?
O9 K2 K3 P1 -14.83(17) 2_784 . . . ?
C12 K2 K3 P1 -68.0(2) 2_784 . . . ?
C3 K2 K3 P1 77.6(2) 2_684 . . . ?
O4 K2 K3 O2 -163.1(3) 2_684 . . 2_784 ?
O12 K2 K3 O2 150.0(3) . . . 2_784 ?
O1 K2 K3 O2 54.4(2) 2_784 . . 2_784 ?
O1W K2 K3 O2 -32.9(2) . . . 2_784 ?
O7 K2 K3 O2 55.1(2) 2_784 . . 2_784 ?
C1 K2 K3 O2 27.1(2) 2_784 . . 2_784 ?
O6 K2 K3 O2 -110.8(2) 2_694 . . 2_784 ?
O9 K2 K3 O2 111.7(2) 2_784 . . 2_784 ?
C12 K2 K3 O2 58.6(3) 2_784 . . 2_784 ?
C3 K2 K3 O2 -155.8(3) 2_684 . . 2_784 ?
O4 K2 K3 C7 -6.9(3) 2_684 . . . ?
O12 K2 K3 C7 -53.8(3) . . . . ?
O1 K2 K3 C7 -149.4(2) 2_784 . . . ?
O2 K2 K3 C7 156.2(2) 2_784 . . . ?
O1W K2 K3 C7 123.3(3) . . . . ?
O7 K2 K3 C7 -148.7(2) 2_784 . . . ?
C1 K2 K3 C7 -176.7(3) 2_784 . . . ?
O6 K2 K3 C7 45.5(3) 2_694 . . . ?
O9 K2 K3 C7 -92.0(2) 2_784 . . . ?
C12 K2 K3 C7 -145.2(3) 2_784 . . . ?
C3 K2 K3 C7 0.4(3) 2_684 . . . ?
O4 K2 K3 P1 99.9(2) 2_684 . . 2_784 ?
O12 K2 K3 P1 53.0(2) . . . 2_784 ?
O1 K2 K3 P1 -42.59(16) 2_784 . . 2_784 ?
O2 K2 K3 P1 -96.99(16) 2_784 . . 2_784 ?
O1W K2 K3 P1 -129.9(2) . . . 2_784 ?
O7 K2 K3 P1 -41.88(18) 2_784 . . 2_784 ?
C1 K2 K3 P1 -69.89(19) 2_784 . . 2_784 ?
O6 K2 K3 P1 152.2(2) 2_694 . . 2_784 ?
O9 K2 K3 P1 14.75(16) 2_784 . . 2_784 ?
C12 K2 K3 P1 -38.4(2) 2_784 . . 2_784 ?
C3 K2 K3 P1 107.2(2) 2_684 . . 2_784 ?
O10 K3 P1 O11 -31.1(9) 2_794 . . 2_784 ?
O6 K3 P1 O11 126.8(4) 2_694 . . 2_784 ?
O11 K3 P1 O11 -86.3(5) . . . 2_784 ?
O5 K3 P1 O11 -130.7(4) . . . 2_784 ?
O12 K3 P1 O11 118.7(5) . . . 2_784 ?
O2W K3 P1 O11 -37.4(5) 1_655 . . 2_784 ?
O1 K3 P1 O11 28.5(4) 2_784 . . 2_784 ?
O2 K3 P1 O11 44.3(4) 2_784 . . 2_784 ?
C7 K3 P1 O11 -147.3(4) . . . 2_784 ?
P1 K3 P1 O11 -43.2(3) 2_784 . . 2_784 ?
K2 K3 P1 O11 81.7(4) . . . 2_784 ?
O10 K3 P1 O12 -149.8(8) 2_794 . . . ?
O6 K3 P1 O12 8.1(4) 2_694 . . . ?
O11 K3 P1 O12 155.0(5) . . . . ?
O5 K3 P1 O12 110.6(4) . . . . ?
O2W K3 P1 O12 -156.2(5) 1_655 . . . ?
O1 K3 P1 O12 -90.2(4) 2_784 . . . ?
O2 K3 P1 O12 -74.4(4) 2_784 . . . ?
C7 K3 P1 O12 94.0(4) . . . . ?
P1 K3 P1 O12 -161.9(5) 2_784 . . . ?
K2 K3 P1 O12 -37.0(3) . . . . ?
O10 K3 P1 O11 55.2(8) 2_794 . . . ?
O6 K3 P1 O11 -146.9(4) 2_694 . . . ?
O5 K3 P1 O11 -44.4(4) . . . . ?
O12 K3 P1 O11 -155.0(5) . . . . ?
O2W K3 P1 O11 48.9(5) 1_655 . . . ?
O1 K3 P1 O11 114.8(4) 2_784 . . . ?
O2 K3 P1 O11 130.6(4) 2_784 . . . ?
C7 K3 P1 O11 -61.0(4) . . . . ?
P1 K3 P1 O11 43.1(3) 2_784 . . . ?
K2 K3 P1 O11 168.1(3) . . . . ?
O10 K3 P1 P1 12.1(8) 2_794 . . 2_784 ?
O6 K3 P1 P1 170.0(3) 2_694 . . 2_784 ?
O11 K3 P1 P1 -43.1(3) . . . 2_784 ?
O5 K3 P1 P1 -87.5(2) . . . 2_784 ?
O12 K3 P1 P1 161.9(5) . . . 2_784 ?
O2W K3 P1 P1 5.7(4) 1_655 . . 2_784 ?
O1 K3 P1 P1 71.7(2) 2_784 . . 2_784 ?
O2 K3 P1 P1 87.5(2) 2_784 . . 2_784 ?
C7 K3 P1 P1 -104.2(2) . . . 2_784 ?
K2 K3 P1 P1 124.9(2) . . . 2_784 ?
O10 K3 P1 K3 12.1(8) 2_794 . . 2_784 ?
O6 K3 P1 K3 170.0(3) 2_694 . . 2_784 ?
O11 K3 P1 K3 -43.1(3) . . . 2_784 ?
O5 K3 P1 K3 -87.5(2) . . . 2_784 ?
O12 K3 P1 K3 161.9(5) . . . 2_784 ?
O2W K3 P1 K3 5.7(4) 1_655 . . 2_784 ?
O1 K3 P1 K3 71.7(2) 2_784 . . 2_784 ?
O2 K3 P1 K3 87.5(2) 2_784 . . 2_784 ?
C7 K3 P1 K3 -104.2(2) . . . 2_784 ?
P1 K3 P1 K3 0.0 2_784 . . 2_784 ?
K2 K3 P1 K3 124.9(2) . . . 2_784 ?
O10 K3 P1 K1 -158.9(7) 2_794 . . 2_684 ?
O6 K3 P1 K1 -1.0(2) 2_694 . . 2_684 ?
O11 K3 P1 K1 145.9(4) . . . 2_684 ?
O5 K3 P1 K1 101.57(17) . . . 2_684 ?
O12 K3 P1 K1 -9.0(3) . . . 2_684 ?
O2W K3 P1 K1 -165.2(4) 1_655 . . 2_684 ?
O1 K3 P1 K1 -99.25(17) 2_784 . . 2_684 ?
O2 K3 P1 K1 -83.45(16) 2_784 . . 2_684 ?
C7 K3 P1 K1 84.92(18) . . . 2_684 ?
P1 K3 P1 K1 -170.9(3) 2_784 . . 2_684 ?
K2 K3 P1 K1 -46.01(11) . . . 2_684 ?
O11 Gd1 O1 C1 -176.7(6) . . . . ?
O5 Gd1 O1 C1 -153.4(6) . . . . ?
O3 Gd1 O1 C1 -101.0(6) . . . . ?
O7 Gd1 O1 C1 43.7(6) . . . . ?
O9 Gd1 O1 C1 113.0(6) . . . . ?
N2 Gd1 O1 C1 -39.6(7) . . . . ?
N1 Gd1 O1 C1 -37.0(6) . . . . ?
N3 Gd1 O1 C1 57.2(7) . . . . ?
K2 Gd1 O1 C1 91.2(6) 2_784 . . . ?
K3 Gd1 O1 C1 -165.1(5) . . . . ?
O11 Gd1 O1 K2 92.1(3) . . . 2_784 ?
O5 Gd1 O1 K2 115.4(4) . . . 2_784 ?
O3 Gd1 O1 K2 167.8(2) . . . 2_784 ?
O7 Gd1 O1 K2 -47.5(2) . . . 2_784 ?
O9 Gd1 O1 K2 21.8(3) . . . 2_784 ?
N2 Gd1 O1 K2 -130.9(2) . . . 2_784 ?
N1 Gd1 O1 K2 -128.2(3) . . . 2_784 ?
N3 Gd1 O1 K2 -34.0(4) . . . 2_784 ?
K3 Gd1 O1 K2 103.71(15) . . . 2_784 ?
O11 Gd1 O1 K3 11.5(4) . . . 2_784 ?
O5 Gd1 O1 K3 34.7(6) . . . 2_784 ?
O3 Gd1 O1 K3 87.1(4) . . . 2_784 ?
O7 Gd1 O1 K3 -128.1(4) . . . 2_784 ?
O9 Gd1 O1 K3 -58.9(4) . . . 2_784 ?
N2 Gd1 O1 K3 148.5(3) . . . 2_784 ?
N1 Gd1 O1 K3 151.2(4) . . . 2_784 ?
N3 Gd1 O1 K3 -114.6(4) . . . 2_784 ?
K2 Gd1 O1 K3 -80.6(3) 2_784 . . 2_784 ?
K3 Gd1 O1 K3 23.1(4) . . . 2_784 ?
O11 Gd1 O5 C7 139.5(7) . . . . ?
O3 Gd1 O5 C7 62.1(7) . . . . ?
O7 Gd1 O5 C7 -87.4(7) . . . . ?
O9 Gd1 O5 C7 -148.1(7) . . . . ?
O1 Gd1 O5 C7 116.8(7) . . . . ?
N2 Gd1 O5 C7 -13.3(6) . . . . ?
N1 Gd1 O5 C7 19.5(8) . . . . ?
N3 Gd1 O5 C7 -85.4(7) . . . . ?
K2 Gd1 O5 C7 -162.3(6) 2_784 . . . ?
K3 Gd1 O5 C7 133.9(8) . . . . ?
O11 Gd1 O5 K3 5.6(3) . . . . ?
O3 Gd1 O5 K3 -71.8(2) . . . . ?
O7 Gd1 O5 K3 138.7(3) . . . . ?
O9 Gd1 O5 K3 78.0(3) . . . . ?
O1 Gd1 O5 K3 -17.1(5) . . . . ?
N2 Gd1 O5 K3 -147.2(3) . . . . ?
N1 Gd1 O5 K3 -114.4(3) . . . . ?
N3 Gd1 O5 K3 140.7(3) . . . . ?
K2 Gd1 O5 K3 63.8(3) 2_784 . . . ?
O10 K3 O5 C7 76.9(6) 2_794 . . . ?
O6 K3 O5 C7 -21.1(6) 2_694 . . . ?
O11 K3 O5 C7 -145.4(6) . . . . ?
O12 K3 O5 C7 -94.6(6) . . . . ?
O2W K3 O5 C7 162.2(6) 1_655 . . . ?
O1 K3 O5 C7 -151.1(5) 2_784 . . . ?
P1 K3 O5 C7 -121.0(6) . . . . ?
O2 K3 O5 C7 111.1(16) 2_784 . . . ?
P1 K3 O5 C7 -158.2(6) 2_784 . . . ?
K2 K3 O5 C7 -73.9(6) . . . . ?
O10 K3 O5 Gd1 -142.7(3) 2_794 . . . ?
O6 K3 O5 Gd1 119.3(2) 2_694 . . . ?
O11 K3 O5 Gd1 -5.1(2) . . . . ?
O12 K3 O5 Gd1 45.8(2) . . . . ?
O2W K3 O5 Gd1 -57.5(4) 1_655 . . . ?
O1 K3 O5 Gd1 -10.8(4) 2_784 . . . ?
P1 K3 O5 Gd1 19.3(2) . . . . ?
O2 K3 O5 Gd1 -108.6(16) 2_784 . . . ?
C7 K3 O5 Gd1 140.4(7) . . . . ?
P1 K3 O5 Gd1 -17.8(2) 2_784 . . . ?
K2 K3 O5 Gd1 66.4(3) . . . . ?
O11 Gd1 O7 C12 107.0(9) . . . . ?
O5 Gd1 O7 C12 -9.5(10) . . . . ?
O3 Gd1 O7 C12 -141.5(8) . . . . ?
O9 Gd1 O7 C12 57.0(9) . . . . ?
O1 Gd1 O7 C12 157.8(9) . . . . ?
N2 Gd1 O7 C12 -72.3(9) . . . . ?
N1 Gd1 O7 C12 -136.8(9) . . . . ?
N3 Gd1 O7 C12 -11.7(8) . . . . ?
K2 Gd1 O7 C12 113.2(9) 2_784 . . . ?
K3 Gd1 O7 C12 59.6(11) . . . . ?
O11 Gd1 O7 K2 -6.2(4) . . . 2_784 ?
O5 Gd1 O7 K2 -122.7(3) . . . 2_784 ?
O3 Gd1 O7 K2 105.3(4) . . . 2_784 ?
O9 Gd1 O7 K2 -56.2(2) . . . 2_784 ?
O1 Gd1 O7 K2 44.57(19) . . . 2_784 ?
N2 Gd1 O7 K2 174.4(2) . . . 2_784 ?
N1 Gd1 O7 K2 110.0(2) . . . 2_784 ?
N3 Gd1 O7 K2 -124.9(3) . . . 2_784 ?
K3 Gd1 O7 K2 -53.6(4) . . . 2_784 ?
O11 Gd1 O3 C3 116.4(8) . . . . ?
O5 Gd1 O3 C3 -161.6(8) . . . . ?
O7 Gd1 O3 C3 -13.1(9) . . . . ?
O9 Gd1 O3 C3 134.2(7) . . . . ?
O1 Gd1 O3 C3 42.9(7) . . . . ?
N2 Gd1 O3 C3 -91.7(8) . . . . ?
N1 Gd1 O3 C3 -18.1(7) . . . . ?
N3 Gd1 O3 C3 -115.5(7) . . . . ?
K2 Gd1 O3 C3 54.0(8) 2_784 . . . ?
K3 Gd1 O3 C3 156.6(8) . . . . ?
O11 Gd1 O3 K1 -53.6(6) . . . . ?
O5 Gd1 O3 K1 28.3(5) . . . . ?
O7 Gd1 O3 K1 176.8(5) . . . . ?
O9 Gd1 O3 K1 -35.9(8) . . . . ?
O1 Gd1 O3 K1 -127.2(6) . . . . ?
N2 Gd1 O3 K1 98.2(6) . . . . ?
N1 Gd1 O3 K1 171.9(7) . . . . ?
N3 Gd1 O3 K1 74.5(7) . . . . ?
K2 Gd1 O3 K1 -116.0(5) 2_784 . . . ?
K3 Gd1 O3 K1 -13.5(5) . . . . ?
O10 K1 O3 C3 93.1(5) 1_455 . . . ?
O6 K1 O3 C3 -170.7(5) 2_694 . . . ?
O4 K1 O3 C3 -80.2(6) 2_684 . . . ?
O4 K1 O3 C3 -5.3(5) . . . . ?
O12 K1 O3 C3 -109.1(6) . . . . ?
O2W K1 O3 C3 50.1(13) . . . . ?
O12 K1 O3 C3 -4.2(6) 2_684 . . . ?
C14 K1 O3 C3 74.6(5) 1_455 . . . ?
O9 K1 O3 C3 53.4(5) 1_455 . . . ?
K1 K1 O3 C3 -47.9(5) 2_684 . . . ?
O10 K1 O3 Gd1 -95.0(6) 1_455 . . . ?
O6 K1 O3 Gd1 1.3(6) 2_694 . . . ?
O4 K1 O3 Gd1 91.7(6) 2_684 . . . ?
O4 K1 O3 Gd1 166.7(7) . . . . ?
O12 K1 O3 Gd1 62.8(6) . . . . ?
O2W K1 O3 Gd1 -137.9(11) . . . . ?
O12 K1 O3 Gd1 167.8(5) 2_684 . . . ?
C14 K1 O3 Gd1 -113.4(6) 1_455 . . . ?
O9 K1 O3 Gd1 -134.7(6) 1_455 . . . ?
C3 K1 O3 Gd1 171.9(10) . . . . ?
K1 K1 O3 Gd1 124.0(6) 2_684 . . . ?
O10 K1 O4 C3 -75.4(6) 1_455 . . . ?
O6 K1 O4 C3 27.9(8) 2_694 . . . ?
O4 K1 O4 C3 127.7(6) 2_684 . . . ?
O12 K1 O4 C3 63.4(6) . . . . ?
O2W K1 O4 C3 -154.0(7) . . . . ?
O12 K1 O4 C3 -173.2(7) 2_684 . . . ?
O3 K1 O4 C3 5.6(5) . . . . ?
C14 K1 O4 C3 -94.0(6) 1_455 . . . ?
O9 K1 O4 C3 -113.7(6) 1_455 . . . ?
K1 K1 O4 C3 127.7(6) 2_684 . . . ?
O10 K1 O4 K2 66.9(3) 1_455 . . 2_684 ?
O6 K1 O4 K2 170.2(3) 2_694 . . 2_684 ?
O4 K1 O4 K2 -90.0(3) 2_684 . . 2_684 ?
O12 K1 O4 K2 -154.3(3) . . . 2_684 ?
O2W K1 O4 K2 -11.7(6) . . . 2_684 ?
O12 K1 O4 K2 -30.9(2) 2_684 . . 2_684 ?
O3 K1 O4 K2 147.9(4) . . . 2_684 ?
C14 K1 O4 K2 48.3(3) 1_455 . . 2_684 ?
O9 K1 O4 K2 28.6(3) 1_455 . . 2_684 ?
C3 K1 O4 K2 142.3(7) . . . 2_684 ?
K1 K1 O4 K2 -90.0(3) 2_684 . . 2_684 ?
O10 K1 O4 K1 156.9(3) 1_455 . . 2_684 ?
O6 K1 O4 K1 -99.8(4) 2_694 . . 2_684 ?
O4 K1 O4 K1 0.0 2_684 . . 2_684 ?
O12 K1 O4 K1 -64.34(19) . . . 2_684 ?
O2W K1 O4 K1 78.3(5) . . . 2_684 ?
O12 K1 O4 K1 59.08(19) 2_684 . . 2_684 ?
O3 K1 O4 K1 -122.1(3) . . . 2_684 ?
C14 K1 O4 K1 138.2(3) 1_455 . . 2_684 ?
O9 K1 O4 K1 118.5(2) 1_455 . . 2_684 ?
C3 K1 O4 K1 -127.7(6) . . . 2_684 ?
O11 P1 O11 P1 0.0 2_784 . . 2_784 ?
O12 P1 O11 P1 -130.9(5) . . . 2_784 ?
K3 P1 O11 P1 -107.6(4) . . . 2_784 ?
K3 P1 O11 P1 48.1(3) 2_784 . . 2_784 ?
K1 P1 O11 P1 167.7(5) 2_684 . . 2_784 ?
O11 P1 O11 Gd1 -138.4(6) 2_784 . . . ?
O12 P1 O11 Gd1 90.6(5) . . . . ?
P1 P1 O11 Gd1 -138.4(6) 2_784 . . . ?
K3 P1 O11 Gd1 114.0(5) . . . . ?
K3 P1 O11 Gd1 -90.4(4) 2_784 . . . ?
K1 P1 O11 Gd1 29.2(9) 2_684 . . . ?
O11 P1 O11 K3 107.6(4) 2_784 . . . ?
O12 P1 O11 K3 -23.3(4) . . . . ?
P1 P1 O11 K3 107.6(4) 2_784 . . . ?
K3 P1 O11 K3 155.66(17) 2_784 . . . ?
K1 P1 O11 K3 -84.8(6) 2_684 . . . ?
O5 Gd1 O11 P1 137.7(7) . . . 2_784 ?
O3 Gd1 O11 P1 -144.5(7) . . . 2_784 ?
O7 Gd1 O11 P1 -4.0(8) . . . 2_784 ?
O9 Gd1 O11 P1 45.7(7) . . . 2_784 ?
O1 Gd1 O11 P1 -54.1(6) . . . 2_784 ?
N2 Gd1 O11 P1 175.1(5) . . . 2_784 ?
N1 Gd1 O11 P1 -95.7(7) . . . 2_784 ?
N3 Gd1 O11 P1 80.0(7) . . . 2_784 ?
K2 Gd1 O11 P1 -8.6(6) 2_784 . . 2_784 ?
K3 Gd1 O11 P1 143.5(9) . . . 2_784 ?
O5 Gd1 O11 P1 -108.9(5) . . . . ?
O3 Gd1 O11 P1 -31.1(4) . . . . ?
O7 Gd1 O11 P1 109.4(5) . . . . ?
O9 Gd1 O11 P1 159.1(5) . . . . ?
O1 Gd1 O11 P1 59.3(4) . . . . ?
N2 Gd1 O11 P1 -71.5(6) . . . . ?
N1 Gd1 O11 P1 17.7(6) . . . . ?
N3 Gd1 O11 P1 -166.6(4) . . . . ?
K2 Gd1 O11 P1 104.8(4) 2_784 . . . ?
K3 Gd1 O11 P1 -103.1(6) . . . . ?
O5 Gd1 O11 K3 -5.8(3) . . . . ?
O3 Gd1 O11 K3 72.0(3) . . . . ?
O7 Gd1 O11 K3 -147.4(3) . . . . ?
O9 Gd1 O11 K3 -97.8(4) . . . . ?
O1 Gd1 O11 K3 162.4(4) . . . . ?
N2 Gd1 O11 K3 31.6(5) . . . . ?
N1 Gd1 O11 K3 120.8(3) . . . . ?
N3 Gd1 O11 K3 -63.4(4) . . . . ?
K2 Gd1 O11 K3 -152.1(3) 2_784 . . . ?
O10 K3 O11 P1 -75.7(6) 2_794 . . 2_784 ?
O6 K3 O11 P1 124.9(4) 2_694 . . 2_784 ?
O5 K3 O11 P1 -148.1(5) . . . 2_784 ?
O12 K3 O11 P1 96.6(5) . . . 2_784 ?
O2W K3 O11 P1 -37.0(6) 1_655 . . 2_784 ?
O1 K3 O11 P1 28.3(4) 2_784 . . 2_784 ?
P1 K3 O11 P1 83.0(5) . . . 2_784 ?
O2 K3 O11 P1 25.0(5) 2_784 . . 2_784 ?
C7 K3 O11 P1 -159.1(5) . . . 2_784 ?
K2 K3 O11 P1 72.0(4) . . . 2_784 ?
O10 K3 O11 P1 -158.7(3) 2_794 . . . ?
O6 K3 O11 P1 41.8(5) 2_694 . . . ?
O5 K3 O11 P1 128.9(4) . . . . ?
O12 K3 O11 P1 13.6(3) . . . . ?
O2W K3 O11 P1 -120.1(6) 1_655 . . . ?
O1 K3 O11 P1 -54.7(3) 2_784 . . . ?
O2 K3 O11 P1 -58.0(4) 2_784 . . . ?
C7 K3 O11 P1 117.9(3) . . . . ?
P1 K3 O11 P1 -83.0(5) 2_784 . . . ?
K2 K3 O11 P1 -11.1(3) . . . . ?
O10 K3 O11 Gd1 77.7(5) 2_794 . . . ?
O6 K3 O11 Gd1 -81.8(4) 2_694 . . . ?
O5 K3 O11 Gd1 5.3(3) . . . . ?
O12 K3 O11 Gd1 -110.0(4) . . . . ?
O2W K3 O11 Gd1 116.4(6) 1_655 . . . ?
O1 K3 O11 Gd1 -178.3(4) 2_784 . . . ?
P1 K3 O11 Gd1 -123.6(5) . . . . ?
O2 K3 O11 Gd1 178.4(2) 2_784 . . . ?
C7 K3 O11 Gd1 -5.7(3) . . . . ?
P1 K3 O11 Gd1 153.4(7) 2_784 . . . ?
K2 K3 O11 Gd1 -134.6(3) . . . . ?
O11 Gd1 O9 C14 123.6(11) . . . . ?
O5 Gd1 O9 C14 44.9(11) . . . . ?
O3 Gd1 O9 C14 105.6(10) . . . . ?
O7 Gd1 O9 C14 -96.5(11) . . . . ?
O1 Gd1 O9 C14 -165.5(10) . . . . ?
N2 Gd1 O9 C14 -12.7(13) . . . . ?
N1 Gd1 O9 C14 -118.7(10) . . . . ?
N3 Gd1 O9 C14 -26.3(10) . . . . ?
K2 Gd1 O9 C14 -146.5(12) 2_784 . . . ?
K3 Gd1 O9 C14 84.7(11) . . . . ?
O11 Gd1 O9 K2 -89.9(3) . . . 2_784 ?
O5 Gd1 O9 K2 -168.6(2) . . . 2_784 ?
O3 Gd1 O9 K2 -107.9(4) . . . 2_784 ?
O7 Gd1 O9 K2 50.1(2) . . . 2_784 ?
O1 Gd1 O9 K2 -19.0(3) . . . 2_784 ?
N2 Gd1 O9 K2 133.8(2) . . . 2_784 ?
N1 Gd1 O9 K2 27.8(5) . . . 2_784 ?
N3 Gd1 O9 K2 120.2(3) . . . 2_784 ?
K3 Gd1 O9 K2 -128.8(2) . . . 2_784 ?
O11 Gd1 O9 K1 -13.1(7) . . . 1_655 ?
O5 Gd1 O9 K1 -91.8(8) . . . 1_655 ?
O3 Gd1 O9 K1 -31.1(10) . . . 1_655 ?
O7 Gd1 O9 K1 126.9(8) . . . 1_655 ?
O1 Gd1 O9 K1 57.8(8) . . . 1_655 ?
N2 Gd1 O9 K1 -149.4(6) . . . 1_655 ?
N1 Gd1 O9 K1 104.6(9) . . . 1_655 ?
N3 Gd1 O9 K1 -163.0(9) . . . 1_655 ?
K2 Gd1 O9 K1 76.8(7) 2_784 . . 1_655 ?
K3 Gd1 O9 K1 -52.0(7) . . . 1_655 ?
O11 Gd1 N1 C5 -154.7(5) . . . . ?
O5 Gd1 N1 C5 -55.3(6) . . . . ?
O3 Gd1 N1 C5 -101.5(6) . . . . ?
O7 Gd1 N1 C5 81.9(5) . . . . ?
O9 Gd1 N1 C5 103.9(6) . . . . ?
O1 Gd1 N1 C5 159.3(6) . . . . ?
N2 Gd1 N1 C5 -22.8(5) . . . . ?
N3 Gd1 N1 C5 29.0(6) . . . . ?
K2 Gd1 N1 C5 125.8(5) 2_784 . . . ?
K3 Gd1 N1 C5 -108.1(5) . . . . ?
O11 Gd1 N1 C2 84.1(6) . . . . ?
O5 Gd1 N1 C2 -176.5(5) . . . . ?
O3 Gd1 N1 C2 137.3(6) . . . . ?
O7 Gd1 N1 C2 -39.3(5) . . . . ?
O9 Gd1 N1 C2 -17.3(7) . . . . ?
O1 Gd1 N1 C2 38.2(5) . . . . ?
N2 Gd1 N1 C2 -144.0(6) . . . . ?
N3 Gd1 N1 C2 -92.2(5) . . . . ?
K2 Gd1 N1 C2 4.6(5) 2_784 . . . ?
K3 Gd1 N1 C2 130.7(5) . . . . ?
O11 Gd1 N1 C4 -33.1(6) . . . . ?
O5 Gd1 N1 C4 66.2(6) . . . . ?
O3 Gd1 N1 C4 20.1(5) . . . . ?
O7 Gd1 N1 C4 -156.5(6) . . . . ?
O9 Gd1 N1 C4 -134.5(6) . . . . ?
O1 Gd1 N1 C4 -79.1(5) . . . . ?
N2 Gd1 N1 C4 98.7(6) . . . . ?
N3 Gd1 N1 C4 150.5(5) . . . . ?
K2 Gd1 N1 C4 -112.6(5) 2_784 . . . ?
K3 Gd1 N1 C4 13.4(6) . . . . ?
O11 Gd1 N3 C11 -120.6(6) . . . . ?
O5 Gd1 N3 C11 179.1(6) . . . . ?
O3 Gd1 N3 C11 132.1(6) . . . . ?
O7 Gd1 N3 C11 -2.4(6) . . . . ?
O9 Gd1 N3 C11 -83.7(7) . . . . ?
O1 Gd1 N3 C11 -16.6(7) . . . . ?
N2 Gd1 N3 C11 107.6(6) . . . . ?
N1 Gd1 N3 C11 55.5(6) . . . . ?
K2 Gd1 N3 C11 -39.8(6) 2_784 . . . ?
K3 Gd1 N3 C11 -155.9(6) . . . . ?
O11 Gd1 N3 C13 -2.3(6) . . . . ?
O5 Gd1 N3 C13 -62.6(5) . . . . ?
O3 Gd1 N3 C13 -109.6(6) . . . . ?
O7 Gd1 N3 C13 115.9(6) . . . . ?
O9 Gd1 N3 C13 34.6(6) . . . . ?
O1 Gd1 N3 C13 101.7(6) . . . . ?
N2 Gd1 N3 C13 -134.1(6) . . . . ?
N1 Gd1 N3 C13 173.8(5) . . . . ?
K2 Gd1 N3 C13 78.5(5) 2_784 . . . ?
K3 Gd1 N3 C13 -37.6(5) . . . . ?
O11 Gd1 N3 C9 116.3(6) . . . . ?
O5 Gd1 N3 C9 56.0(5) . . . . ?
O3 Gd1 N3 C9 9.0(7) . . . . ?
O7 Gd1 N3 C9 -125.5(6) . . . . ?
O9 Gd1 N3 C9 153.2(6) . . . . ?
O1 Gd1 N3 C9 -139.7(5) . . . . ?
N2 Gd1 N3 C9 -15.4(5) . . . . ?
N1 Gd1 N3 C9 -67.6(6) . . . . ?
K2 Gd1 N3 C9 -162.9(5) 2_784 . . . ?
K3 Gd1 N3 C9 81.0(5) . . . . ?
O11 Gd1 N2 C8 -17.0(7) . . . . ?
O5 Gd1 N2 C8 23.5(5) . . . . ?
O3 Gd1 N2 C8 -58.4(5) . . . . ?
O7 Gd1 N2 C8 162.2(5) . . . . ?
O9 Gd1 N2 C8 90.3(6) . . . . ?
O1 Gd1 N2 C8 -126.2(5) . . . . ?
N1 Gd1 N2 C8 -128.7(5) . . . . ?
N3 Gd1 N2 C8 103.5(5) . . . . ?
K2 Gd1 N2 C8 169.2(4) 2_784 . . . ?
K3 Gd1 N2 C8 2.5(5) . . . . ?
O11 Gd1 N2 C10 -135.9(5) . . . . ?
O5 Gd1 N2 C10 -95.4(5) . . . . ?
O3 Gd1 N2 C10 -177.3(6) . . . . ?
O7 Gd1 N2 C10 43.4(5) . . . . ?
O9 Gd1 N2 C10 -28.5(7) . . . . ?
O1 Gd1 N2 C10 115.0(5) . . . . ?
N1 Gd1 N2 C10 112.5(5) . . . . ?
N3 Gd1 N2 C10 -15.4(5) . . . . ?
K2 Gd1 N2 C10 50.4(6) 2_784 . . . ?
K3 Gd1 N2 C10 -116.3(5) . . . . ?
O11 Gd1 N2 C6 103.6(6) . . . . ?
O5 Gd1 N2 C6 144.1(6) . . . . ?
O3 Gd1 N2 C6 62.2(5) . . . . ?
O7 Gd1 N2 C6 -77.1(5) . . . . ?
O9 Gd1 N2 C6 -149.0(6) . . . . ?
O1 Gd1 N2 C6 -5.5(6) . . . . ?
N1 Gd1 N2 C6 -8.0(5) . . . . ?
N3 Gd1 N2 C6 -135.9(6) . . . . ?
K2 Gd1 N2 C6 -70.1(6) 2_784 . . . ?
K3 Gd1 N2 C6 123.2(5) . . . . ?
C8 N2 C6 C5 157.5(7) . . . . ?
C10 N2 C6 C5 -84.3(9) . . . . ?
Gd1 N2 C6 C5 38.1(8) . . . . ?
K2 O2 C1 O1 49.1(8) 2_784 . . . ?
K3 O2 C1 O1 -23.3(8) 2_784 . . . ?
K2 O2 C1 C2 -128.6(7) 2_784 . . . ?
K3 O2 C1 C2 159.0(7) 2_784 . . . ?
K3 O2 C1 K2 -72.39(14) 2_784 . . 2_784 ?
Gd1 O1 C1 O2 -148.8(7) . . . . ?
K2 O1 C1 O2 -51.0(8) 2_784 . . . ?
K3 O1 C1 O2 25.6(9) 2_784 . . . ?
Gd1 O1 C1 C2 29.0(9) . . . . ?
K2 O1 C1 C2 126.7(7) 2_784 . . . ?
K3 O1 C1 C2 -156.6(6) 2_784 . . . ?
Gd1 O1 C1 K2 -97.8(4) . . . 2_784 ?
K3 O1 C1 K2 76.6(2) 2_784 . . 2_784 ?
K3 O6 C7 O5 130.5(8) 2_694 . . . ?
K1 O6 C7 O5 -24.5(15) 2_694 . . . ?
K2 O6 C7 O5 -134.7(8) 2_694 . . . ?
K3 O6 C7 C8 -47.7(11) 2_694 . . . ?
K1 O6 C7 C8 157.3(6) 2_694 . . . ?
K2 O6 C7 C8 47.1(10) 2_694 . . . ?
K3 O6 C7 K3 97.4(5) 2_694 . . . ?
K1 O6 C7 K3 -57.5(8) 2_694 . . . ?
K2 O6 C7 K3 -167.8(4) 2_694 . . . ?
Gd1 O5 C7 O6 -178.6(7) . . . . ?
K3 O5 C7 O6 -46.8(11) . . . . ?
Gd1 O5 C7 C8 -0.5(11) . . . . ?
K3 O5 C7 C8 131.4(7) . . . . ?
Gd1 O5 C7 K3 -131.9(7) . . . . ?
O10 K3 C7 O6 38.6(6) 2_794 . . . ?
O6 K3 C7 O6 -57.3(6) 2_694 . . . ?
O11 K3 C7 O6 174.4(6) . . . . ?
O5 K3 C7 O6 143.3(9) . . . . ?
O12 K3 C7 O6 -129.2(5) . . . . ?
O2W K3 C7 O6 124.2(6) 1_655 . . . ?
O1 K3 C7 O6 -166.9(5) 2_784 . . . ?
P1 K3 C7 O6 -157.6(5) . . . . ?
O2 K3 C7 O6 -17.4(10) 2_784 . . . ?
P1 K3 C7 O6 165.7(5) 2_784 . . . ?
K2 K3 C7 O6 -93.5(5) . . . . ?
O10 K3 C7 O5 -104.7(6) 2_794 . . . ?
O6 K3 C7 O5 159.4(6) 2_694 . . . ?
O11 K3 C7 O5 31.1(6) . . . . ?
O12 K3 C7 O5 87.5(6) . . . . ?
O2W K3 C7 O5 -19.1(7) 1_655 . . . ?
O1 K3 C7 O5 49.8(8) 2_784 . . . ?
P1 K3 C7 O5 59.1(6) . . . . ?
O2 K3 C7 O5 -160.8(6) 2_784 . . . ?
P1 K3 C7 O5 22.3(6) 2_784 . . . ?
K2 K3 C7 O5 123.1(5) . . . . ?
O10 K3 C7 C8 168.8(8) 2_794 . . . ?
O6 K3 C7 C8 72.9(8) 2_694 . . . ?
O11 K3 C7 C8 -55.4(8) . . . . ?
O5 K3 C7 C8 -86.5(9) . . . . ?
O12 K3 C7 C8 1.0(8) . . . . ?
O2W K3 C7 C8 -105.6(9) 1_655 . . . ?
O1 K3 C7 C8 -36.7(11) 2_784 . . . ?
P1 K3 C7 C8 -27.4(8) . . . . ?
O2 K3 C7 C8 112.7(9) 2_784 . . . ?
P1 K3 C7 C8 -64.2(8) 2_784 . . . ?
K2 K3 C7 C8 36.7(9) . . . . ?
C11 N3 C9 C10 -79.2(9) . . . . ?
C13 N3 C9 C10 159.2(7) . . . . ?
Gd1 N3 C9 C10 44.7(8) . . . . ?
C5 N1 C2 C1 -158.2(7) . . . . ?
C4 N1 C2 C1 78.9(8) . . . . ?
Gd1 N1 C2 C1 -39.5(7) . . . . ?
O2 C1 C2 N1 -170.3(7) . . . . ?
O1 C1 C2 N1 11.8(10) . . . . ?
K2 C1 C2 N1 97.0(8) 2_784 . . . ?
C2 N1 C5 C6 171.0(7) . . . . ?
C4 N1 C5 C6 -67.9(9) . . . . ?
Gd1 N1 C5 C6 52.7(8) . . . . ?
N2 C6 C5 N1 -63.4(9) . . . . ?
C11 N3 C13 C14 75.4(10) . . . . ?
C9 N3 C13 C14 -162.7(8) . . . . ?
Gd1 N3 C13 C14 -44.2(9) . . . . ?
K1 O10 C14 O9 9.5(16) 1_655 . . . ?
K3 O10 C14 O9 151.5(10) 2_794 . . . ?
K1 O10 C14 C13 -167.6(7) 1_655 . . . ?
K3 O10 C14 C13 -25.6(16) 2_794 . . . ?
K3 O10 C14 K1 142.0(13) 2_794 . . 1_655 ?
Gd1 O9 C14 O10 -166.3(9) . . . . ?
K2 O9 C14 O10 63.2(17) 2_784 . . . ?
K1 O9 C14 O10 -7.0(12) 1_655 . . . ?
Gd1 O9 C14 C13 10.8(15) . . . . ?
K2 O9 C14 C13 -119.7(9) 2_784 . . . ?
K1 O9 C14 C13 170.1(10) 1_655 . . . ?
Gd1 O9 C14 K1 -159.3(8) . . . 1_655 ?
K2 O9 C14 K1 70.2(8) 2_784 . . 1_655 ?
N3 C13 C14 O10 -154.8(10) . . . . ?
N3 C13 C14 O9 27.9(14) . . . . ?
N3 C13 C14 K1 175.5(18) . . . 1_655 ?
C13 N3 C11 C12 -101.9(9) . . . . ?
C9 N3 C11 C12 136.0(8) . . . . ?
Gd1 N3 C11 C12 12.8(10) . . . . ?
Gd1 O7 C12 O8 -158.9(8) . . . . ?
K2 O7 C12 O8 -49.9(12) 2_784 . . . ?
Gd1 O7 C12 C11 23.4(13) . . . . ?
K2 O7 C12 C11 132.5(8) 2_784 . . . ?
Gd1 O7 C12 K2 -109.0(8) . . . 2_784 ?
N3 C11 C12 O8 159.3(9) . . . . ?
N3 C11 C12 O7 -22.9(13) . . . . ?
N3 C11 C12 K2 44.3(13) . . . 2_784 ?
C8 N2 C10 C9 -71.8(9) . . . . ?
C6 N2 C10 C9 169.4(7) . . . . ?
Gd1 N2 C10 C9 46.4(8) . . . . ?
N3 C9 C10 N2 -63.3(9) . . . . ?
C10 N2 C8 C7 87.3(9) . . . . ?
C6 N2 C8 C7 -155.1(7) . . . . ?
Gd1 N2 C8 C7 -33.0(8) . . . . ?
O6 C7 C8 N2 -156.4(8) . . . . ?
O5 C7 C8 N2 25.3(11) . . . . ?
K3 C7 C8 N2 82.8(10) . . . . ?
C5 N1 C4 C3 96.3(8) . . . . ?
C2 N1 C4 C3 -140.3(7) . . . . ?
Gd1 N1 C4 C3 -23.4(9) . . . . ?
K2 O4 C3 O3 -143.5(8) 2_684 . . . ?
K1 O4 C3 O3 74.6(12) 2_684 . . . ?
K1 O4 C3 O3 -11.9(11) . . . . ?
K2 O4 C3 C4 39.6(12) 2_684 . . . ?
K1 O4 C3 C4 -102.3(9) 2_684 . . . ?
K1 O4 C3 C4 171.2(6) . . . . ?
K2 O4 C3 K1 -131.5(9) 2_684 . . . ?
K1 O4 C3 K1 86.5(7) 2_684 . . . ?
K1 O4 C3 K2 -142.0(12) 2_684 . . 2_684 ?
K1 O4 C3 K2 131.5(9) . . . 2_684 ?
Gd1 O3 C3 O4 -165.2(7) . . . . ?
K1 O3 C3 O4 9.7(9) . . . . ?
Gd1 O3 C3 C4 11.6(12) . . . . ?
K1 O3 C3 C4 -173.4(8) . . . . ?
Gd1 O3 C3 K1 -174.9(6) . . . . ?
Gd1 O3 C3 K2 154.5(7) . . . 2_684 ?
K1 O3 C3 K2 -30.6(11) . . . 2_684 ?
N1 C4 C3 O4 -172.1(8) . . . . ?
N1 C4 C3 O3 10.8(12) . . . . ?
N1 C4 C3 K1 -142(2) . . . . ?
N1 C4 C3 K2 -150.4(7) . . . 2_684 ?
O10 K1 C3 O4 104.6(6) 1_455 . . . ?
O6 K1 C3 O4 -159.1(6) 2_694 . . . ?
O4 K1 C3 O4 -58.4(7) 2_684 . . . ?
O12 K1 C3 O4 -109.8(6) . . . . ?
O2W K1 C3 O4 36.0(9) . . . . ?
O12 K1 C3 O4 6.2(6) 2_684 . . . ?
O3 K1 C3 O4 -169.8(9) . . . . ?
C14 K1 C3 O4 84.7(6) 1_455 . . . ?
O9 K1 C3 O4 63.1(6) 1_455 . . . ?
K1 K1 C3 O4 -43.1(6) 2_684 . . . ?
O10 K1 C3 O3 -85.6(5) 1_455 . . . ?
O6 K1 C3 O3 10.7(6) 2_694 . . . ?
O4 K1 C3 O3 111.4(5) 2_684 . . . ?
O4 K1 C3 O3 169.8(9) . . . . ?
O12 K1 C3 O3 60.0(5) . . . . ?
O2W K1 C3 O3 -154.2(7) . . . . ?
O12 K1 C3 O3 176.0(5) 2_684 . . . ?
C14 K1 C3 O3 -105.5(5) 1_455 . . . ?
O9 K1 C3 O3 -127.0(5) 1_455 . . . ?
K1 K1 C3 O3 126.8(6) 2_684 . . . ?
O10 K1 C3 C4 70(3) 1_455 . . . ?
O6 K1 C3 C4 166(2) 2_694 . . . ?
O4 K1 C3 C4 -93(3) 2_684 . . . ?
O4 K1 C3 C4 -35(2) . . . . ?
O12 K1 C3 C4 -145(3) . . . . ?
O2W K1 C3 C4 1(3) . . . . ?
O12 K1 C3 C4 -29(3) 2_684 . . . ?
O3 K1 C3 C4 155(3) . . . . ?
C14 K1 C3 C4 50(3) 1_455 . . . ?
O9 K1 C3 C4 28(3) 1_455 . . . ?
K1 K1 C3 C4 -78(3) 2_684 . . . ?
O10 K1 C3 K2 78.3(2) 1_455 . . 2_684 ?
O6 K1 C3 K2 174.6(2) 2_694 . . 2_684 ?
O4 K1 C3 K2 -84.7(2) 2_684 . . 2_684 ?
O4 K1 C3 K2 -26.3(5) . . . 2_684 ?
O12 K1 C3 K2 -136.1(2) . . . 2_684 ?
O2W K1 C3 K2 9.7(7) . . . 2_684 ?
O12 K1 C3 K2 -20.07(18) 2_684 . . 2_684 ?
O3 K1 C3 K2 163.9(6) . . . 2_684 ?
C14 K1 C3 K2 58.4(2) 1_455 . . 2_684 ?
O9 K1 C3 K2 36.87(18) 1_455 . . 2_684 ?
K1 K1 C3 K2 -69.32(15) 2_684 . . 2_684 ?
O10 K1 O2W K3 -21.6(17) 1_455 . . 1_455 ?
O6 K1 O2W K3 -117.3(18) 2_694 . . 1_455 ?
O4 K1 O2W K3 159.4(19) 2_684 . . 1_455 ?
O4 K1 O2W K3 64.0(19) . . . 1_455 ?
O12 K1 O2W K3 173.7(14) . . . 1_455 ?
O12 K1 O2W K3 83.8(17) 2_684 . . 1_455 ?
O3 K1 O2W K3 22(3) . . . 1_455 ?
C14 K1 O2W K3 -4.2(17) 1_455 . . 1_455 ?
O9 K1 O2W K3 18.6(16) 1_455 . . 1_455 ?
C3 K1 O2W K3 50(2) . . . 1_455 ?
K1 K1 O2W K3 116.1(18) 2_684 . . 1_455 ?
O11 P1 O12 K2 -8.2(8) 2_784 . . . ?
O11 P1 O12 K2 107.5(5) . . . . ?
P1 P1 O12 K2 59.3(8) 2_784 . . . ?
K3 P1 O12 K2 84.6(4) . . . . ?
K3 P1 O12 K2 -70.2(9) 2_784 . . . ?
K1 P1 O12 K2 -105.3(5) 2_684 . . . ?
O11 P1 O12 K3 -92.8(5) 2_784 . . . ?
O11 P1 O12 K3 22.9(4) . . . . ?
P1 P1 O12 K3 -25.3(6) 2_784 . . . ?
K3 P1 O12 K3 -154.8(6) 2_784 . . . ?
K1 P1 O12 K3 170.1(3) 2_684 . . . ?
O11 P1 O12 K1 165.5(5) 2_784 . . . ?
O11 P1 O12 K1 -78.7(7) . . . . ?
P1 P1 O12 K1 -127.0(6) 2_784 . . . ?
K3 P1 O12 K1 -101.7(6) . . . . ?
K3 P1 O12 K1 103.5(8) 2_784 . . . ?
K1 P1 O12 K1 68.4(5) 2_684 . . . ?
O11 P1 O12 K1 97.1(5) 2_784 . . 2_684 ?
O11 P1 O12 K1 -147.2(4) . . . 2_684 ?
P1 P1 O12 K1 164.6(4) 2_784 . . 2_684 ?
K3 P1 O12 K1 -170.1(3) . . . 2_684 ?
K3 P1 O12 K1 35.1(8) 2_784 . . 2_684 ?
O4 K2 O12 P1 136.3(6) 2_684 . . . ?
O1 K2 O12 P1 -29.5(5) 2_784 . . . ?
O2 K2 O12 P1 -62.1(5) 2_784 . . . ?
O1W K2 O12 P1 -134(4) . . . . ?
O7 K2 O12 P1 17.1(6) 2_784 . . . ?
C1 K2 O12 P1 -39.6(5) 2_784 . . . ?
O6 K2 O12 P1 -137.7(6) 2_694 . . . ?
O9 K2 O12 P1 49.0(5) 2_784 . . . ?
C12 K2 O12 P1 37.0(6) 2_784 . . . ?
C3 K2 O12 P1 132.7(5) 2_684 . . . ?
K3 K2 O12 P1 -88.3(5) . . . . ?
O4 K2 O12 K3 -135.4(3) 2_684 . . . ?
O1 K2 O12 K3 58.78(18) 2_784 . . . ?
O2 K2 O12 K3 26.1(2) 2_784 . . . ?
O1W K2 O12 K3 -46(4) . . . . ?
O7 K2 O12 K3 105.3(2) 2_784 . . . ?
C1 K2 O12 K3 48.7(2) 2_784 . . . ?
O6 K2 O12 K3 -49.43(18) 2_694 . . . ?
O9 K2 O12 K3 137.3(3) 2_784 . . . ?
C12 K2 O12 K3 125.3(2) 2_784 . . . ?
C3 K2 O12 K3 -139.0(2) 2_684 . . . ?
O4 K2 O12 K1 -39.7(2) 2_684 . . . ?
O1 K2 O12 K1 154.5(2) 2_784 . . . ?
O2 K2 O12 K1 121.9(2) 2_784 . . . ?
O1W K2 O12 K1 50(4) . . . . ?
O7 K2 O12 K1 -158.90(18) 2_784 . . . ?
C1 K2 O12 K1 144.4(2) 2_784 . . . ?
O6 K2 O12 K1 46.33(19) 2_694 . . . ?
O9 K2 O12 K1 -126.9(3) 2_784 . . . ?
C12 K2 O12 K1 -139.0(2) 2_784 . . . ?
C3 K2 O12 K1 -43.3(2) 2_684 . . . ?
K3 K2 O12 K1 95.8(2) . . . . ?
O4 K2 O12 K1 28.6(2) 2_684 . . 2_684 ?
O1 K2 O12 K1 -137.1(2) 2_784 . . 2_684 ?
O2 K2 O12 K1 -169.78(19) 2_784 . . 2_684 ?
O1W K2 O12 K1 118(4) . . . 2_684 ?
O7 K2 O12 K1 -90.6(2) 2_784 . . 2_684 ?
C1 K2 O12 K1 -147.2(2) 2_784 . . 2_684 ?
O6 K2 O12 K1 114.6(2) 2_694 . . 2_684 ?
O9 K2 O12 K1 -58.6(2) 2_784 . . 2_684 ?
C12 K2 O12 K1 -70.6(3) 2_784 . . 2_684 ?
C3 K2 O12 K1 25.0(2) 2_684 . . 2_684 ?
K3 K2 O12 K1 164.1(3) . . . 2_684 ?
O10 K3 O12 P1 143.9(8) 2_794 . . . ?
O6 K3 O12 P1 -171.7(4) 2_694 . . . ?
O11 K3 O12 P1 -15.2(3) . . . . ?
O5 K3 O12 P1 -69.6(3) . . . . ?
O2W K3 O12 P1 23.8(5) 1_655 . . . ?
O1 K3 O12 P1 75.5(3) 2_784 . . . ?
O2 K3 O12 P1 107.6(3) 2_784 . . . ?
C7 K3 O12 P1 -89.1(3) . . . . ?
P1 K3 O12 P1 12.0(3) 2_784 . . . ?
K2 K3 O12 P1 129.7(4) . . . . ?
O10 K3 O12 K2 14.2(10) 2_794 . . . ?
O6 K3 O12 K2 58.6(2) 2_694 . . . ?
O11 K3 O12 K2 -144.9(3) . . . . ?
O5 K3 O12 K2 160.70(19) . . . . ?
O2W K3 O12 K2 -105.8(4) 1_655 . . . ?
O1 K3 O12 K2 -54.18(17) 2_784 . . . ?
P1 K3 O12 K2 -129.7(4) . . . . ?
O2 K3 O12 K2 -22.02(19) 2_784 . . . ?
C7 K3 O12 K2 141.2(2) . . . . ?
P1 K3 O12 K2 -117.7(2) 2_784 . . . ?
O10 K3 O12 K1 -75.5(9) 2_794 . . . ?
O6 K3 O12 K1 -31.1(2) 2_694 . . . ?
O11 K3 O12 K1 125.4(3) . . . . ?
O5 K3 O12 K1 70.9(2) . . . . ?
O2W K3 O12 K1 164.4(4) 1_655 . . . ?
O1 K3 O12 K1 -143.9(2) 2_784 . . . ?
P1 K3 O12 K1 140.6(4) . . . . ?
O2 K3 O12 K1 -111.8(2) 2_784 . . . ?
C7 K3 O12 K1 51.4(2) . . . . ?
P1 K3 O12 K1 152.5(2) 2_784 . . . ?
K2 K3 O12 K1 -89.8(2) . . . . ?
O10 K3 O12 K1 -74.5(14) 2_794 . . 2_684 ?
O6 K3 O12 K1 -30.1(9) 2_694 . . 2_684 ?
O11 K3 O12 K1 126.4(10) . . . 2_684 ?
O5 K3 O12 K1 72.0(10) . . . 2_684 ?
O2W K3 O12 K1 165.5(10) 1_655 . . 2_684 ?
O1 K3 O12 K1 -142.9(10) 2_784 . . 2_684 ?
P1 K3 O12 K1 141.6(12) . . . 2_684 ?
O2 K3 O12 K1 -110.7(10) 2_784 . . 2_684 ?
C7 K3 O12 K1 52.5(10) . . . 2_684 ?
P1 K3 O12 K1 153.6(10) 2_784 . . 2_684 ?
K2 K3 O12 K1 -88.7(10) . . . 2_684 ?
O10 K1 O12 P1 51.0(8) 1_455 . . . ?
O6 K1 O12 P1 131.2(7) 2_694 . . . ?
O4 K1 O12 P1 -136.9(7) 2_684 . . . ?
O4 K1 O12 P1 -25.2(6) . . . . ?
O2W K1 O12 P1 -151.4(7) . . . . ?
O12 K1 O12 P1 -79.9(6) 2_684 . . . ?
O3 K1 O12 P1 17.1(6) . . . . ?
C14 K1 O12 P1 24.6(9) 1_455 . . . ?
O9 K1 O12 P1 -19.6(9) 1_455 . . . ?
C3 K1 O12 P1 -5.3(6) . . . . ?
K1 K1 O12 P1 -79.9(6) 2_684 . . . ?
O10 K1 O12 K2 -133.9(3) 1_455 . . . ?
O6 K1 O12 K2 -53.7(2) 2_694 . . . ?
O4 K1 O12 K2 38.2(2) 2_684 . . . ?
O4 K1 O12 K2 150.0(2) . . . . ?
O2W K1 O12 K2 23.7(6) . . . . ?
O12 K1 O12 K2 95.2(2) 2_684 . . . ?
O3 K1 O12 K2 -167.7(3) . . . . ?
C14 K1 O12 K2 -160.2(4) 1_455 . . . ?
O9 K1 O12 K2 155.6(4) 1_455 . . . ?
C3 K1 O12 K2 169.9(3) . . . . ?
K1 K1 O12 K2 95.2(2) 2_684 . . . ?
O10 K1 O12 K3 -49.4(4) 1_455 . . . ?
O6 K1 O12 K3 30.8(2) 2_694 . . . ?
O4 K1 O12 K3 122.7(3) 2_684 . . . ?
O4 K1 O12 K3 -125.6(2) . . . . ?
O2W K1 O12 K3 108.2(6) . . . . ?
O12 K1 O12 K3 179.7(2) 2_684 . . . ?
O3 K1 O12 K3 -83.3(2) . . . . ?
C14 K1 O12 K3 -75.7(5) 1_455 . . . ?
O9 K1 O12 K3 -119.9(4) 1_455 . . . ?
C3 K1 O12 K3 -105.7(2) . . . . ?
K1 K1 O12 K3 179.7(2) 2_684 . . . ?
O10 K1 O12 K1 130.9(3) 1_455 . . 2_684 ?
O6 K1 O12 K1 -148.9(2) 2_694 . . 2_684 ?
O4 K1 O12 K1 -57.01(19) 2_684 . . 2_684 ?
O4 K1 O12 K1 54.72(17) . . . 2_684 ?
O2W K1 O12 K1 -71.5(6) . . . 2_684 ?
O12 K1 O12 K1 0.0 2_684 . . 2_684 ?
O3 K1 O12 K1 97.0(2) . . . 2_684 ?
C14 K1 O12 K1 104.6(5) 1_455 . . 2_684 ?
O9 K1 O12 K1 60.4(4) 1_455 . . 2_684 ?
C3 K1 O12 K1 74.62(19) . . . 2_684 ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         2.648
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.148
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1413291'
_audit_update_record             
;
2015-07-16 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            LaDTPA
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H108 K8 La4 N12 O58'
_chemical_formula_weight         2745.98

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'
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'
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'
H H 0.0000 0.0000 '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                   13.5699(6)
_cell_length_b                   16.8096(7)
_cell_length_c                   20.7213(9)
_cell_angle_alpha                88.961(4)
_cell_angle_beta                 87.494(3)
_cell_angle_gamma                89.396(4)
_cell_volume                     4721.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2744
_exptl_absorpt_coefficient_mu    2.238
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6631
_exptl_absorpt_correction_T_max  0.8072
_exptl_absorpt_process_details   ?

_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            43849
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         26.50
_reflns_number_total             19482
_reflns_number_gt                15574
_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)+(0.0209P)²+18.3292P] 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         19482
_refine_ls_number_parameters     1336
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.013
_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 0.07886(3) 0.684540(19) 0.293525(16) 0.01297(8) Uani 1 1 d . . .
La2 La 0.32431(3) 0.81345(2) 0.372222(17) 0.01425(8) Uani 1 1 d . . .
La4 La 0.29921(3) 0.68240(2) -0.114831(19) 0.02268(10) Uani 1 1 d . . .
K4 K 0.01643(11) 0.41898(8) 0.06186(7) 0.0233(3) Uani 1 1 d . . .
K3 K 0.01843(11) 0.89405(8) 0.43549(7) 0.0213(3) Uani 1 1 d . . .
K6 K 0.25094(13) 0.72634(9) 0.08571(7) 0.0322(4) Uani 1 1 d . . .
O5 O -0.0390(3) 0.7719(2) 0.3517(2) 0.0180(9) Uani 1 1 d . . .
O1 O 0.1562(3) 0.7443(2) 0.3979(2) 0.0189(10) Uani 1 1 d . . .
O11 O 0.2625(3) 0.7107(2) 0.2911(2) 0.0216(10) Uani 1 1 d . . .
O3 O 0.1509(4) 0.5449(2) 0.3092(2) 0.0234(10) Uani 1 1 d . . .
O9 O 0.0326(3) 0.5912(2) 0.20626(19) 0.0174(9) Uani 1 1 d . . .
O12 O 0.2698(3) 0.6478(2) 0.1985(2) 0.0221(10) Uani 1 1 d . . .
N2 N -0.0990(4) 0.6022(3) 0.3130(2) 0.0168(11) Uani 1 1 d . . .
O6 O -0.1675(3) 0.8548(2) 0.3651(2) 0.0206(10) Uani 1 1 d . . .
O19 O 0.3653(3) 0.8483(2) 0.4853(2) 0.0188(9) Uani 1 1 d . . .
N6 N 0.4070(4) 0.9679(3) 0.3816(2) 0.0175(11) Uani 1 1 d . . .
O16 O 0.1758(4) 1.0545(3) 0.4368(2) 0.0327(12) Uani 1 1 d . . .
O17 O 0.4051(4) 0.8727(3) 0.2727(2) 0.0284(11) Uani 1 1 d . . .
O15 O 0.2119(3) 0.9311(2) 0.4071(2) 0.0212(10) Uani 1 1 d . . .
N3 N -0.0853(4) 0.7438(3) 0.2237(2) 0.0160(11) Uani 1 1 d . . .
O10 O -0.0125(4) 0.4682(2) 0.1853(2) 0.0249(11) Uani 1 1 d . . .
O6W O -0.3222(4) 0.9381(3) 0.2275(2) 0.0351(12) Uani 1 1 d D . .
N1 N 0.0542(4) 0.6083(3) 0.4139(2) 0.0169(11) Uani 1 1 d . . .
O7 O 0.1097(3) 0.7754(3) 0.1968(2) 0.0289(11) Uani 1 1 d . . .
O39 O 0.3615(4) 0.6387(3) -0.0068(2) 0.0345(12) Uani 1 1 d . . .
C9 C -0.0184(5) 0.5291(3) 0.2188(3) 0.0192(14) Uani 1 1 d . . .
O10W O 0.2651(6) 0.8885(4) 0.1149(4) 0.079(2) Uani 1 1 d D . .
O31 O 0.1835(4) 0.5734(3) -0.0766(2) 0.0295(11) Uani 1 1 d . . .
C19 C 0.2355(5) 1.0003(4) 0.4218(3) 0.0181(13) Uani 1 1 d . . .
O37 O 0.3237(4) 0.7952(3) -0.0367(2) 0.0373(13) Uani 1 1 d . . .
O2 O 0.1411(4) 0.7747(3) 0.5022(2) 0.0280(11) Uani 1 1 d . . .
O8 O 0.0671(4) 0.8652(3) 0.1237(2) 0.0308(12) Uani 1 1 d . . .
O15W O -0.0203(4) 1.0622(3) 0.4358(2) 0.0306(11) Uani 1 1 d D . .
O14W O -0.2337(4) 1.0605(3) 0.4333(2) 0.0328(12) Uani 1 1 d D . .
C10 C -0.0855(5) 0.5255(3) 0.2789(3) 0.0175(13) Uani 1 1 d . . .
H10A H -0.1510 0.5066 0.2668 0.021 Uiso 1 1 calc R . .
H10B H -0.0584 0.4856 0.3092 0.021 Uiso 1 1 calc R . .
O33 O 0.3776(4) 0.6295(4) -0.2185(3) 0.0481(15) Uani 1 1 d . . .
N5 N 0.5284(4) 0.8154(3) 0.4022(2) 0.0190(11) Uani 1 1 d . . .
O18 O 0.4716(4) 0.9708(3) 0.2118(2) 0.0396(14) Uani 1 1 d . . .
C1 C 0.1211(5) 0.7340(3) 0.4562(3) 0.0171(13) Uani 1 1 d . . .
C3 C 0.1709(5) 0.5134(4) 0.3632(3) 0.0235(15) Uani 1 1 d . . .
C12 C -0.1197(5) 0.5874(4) 0.3840(3) 0.0202(14) Uani 1 1 d . . .
H12A H -0.1412 0.6380 0.4042 0.024 Uiso 1 1 calc R . .
H12B H -0.1747 0.5493 0.3898 0.024 Uiso 1 1 calc R . .
C7 C 0.0484(5) 0.8071(3) 0.1587(3) 0.0197(14) Uani 1 1 d . . .
C11 C -0.0320(5) 0.5550(3) 0.4181(3) 0.0199(14) Uani 1 1 d . . .
H11A H -0.0513 0.5454 0.4642 0.024 Uiso 1 1 calc R . .
H11B H -0.0126 0.5031 0.3993 0.024 Uiso 1 1 calc R . .
N12 N 0.4215(4) 0.8190(4) -0.1526(3) 0.0317(15) Uani 1 1 d . . .
C13 C -0.1635(5) 0.6842(3) 0.2222(3) 0.0208(14) Uani 1 1 d . . .
H13A H -0.1435 0.6426 0.1909 0.025 Uiso 1 1 calc R . .
H13B H -0.2246 0.7100 0.2073 0.025 Uiso 1 1 calc R . .
O4W O 0.1155(5) 0.5693(3) 0.0783(3) 0.0510(17) Uani 1 1 d D . .
O2W O 0.1638(4) 0.6403(3) -0.1972(2) 0.0392(14) Uani 1 1 d D . .
C22 C 0.4049(6) 1.0032(4) 0.3162(3) 0.0283(16) Uani 1 1 d . . .
H22A H 0.4523 1.0476 0.3128 0.034 Uiso 1 1 calc R . .
H22B H 0.3383 1.0258 0.3098 0.034 Uiso 1 1 calc R . .
C15 C 0.3098(5) 0.6821(3) 0.2424(3) 0.0203(14) Uani 1 1 d . . .
N11 N 0.5060(5) 0.6664(4) -0.1026(3) 0.0412(17) Uani 1 1 d . . .
C21 C 0.4300(5) 0.9446(4) 0.2626(3) 0.0255(15) Uani 1 1 d . . .
C14 C -0.1840(5) 0.6459(3) 0.2882(3) 0.0192(14) Uani 1 1 d . . .
H14A H -0.2043 0.6878 0.3191 0.023 Uiso 1 1 calc R . .
H14B H -0.2399 0.6088 0.2855 0.023 Uiso 1 1 calc R . .
C5 C -0.1094(5) 0.8137(3) 0.3305(3) 0.0172(13) Uani 1 1 d . . .
O38 O 0.3413(4) 0.9208(3) -0.0075(3) 0.0430(14) Uani 1 1 d . . .
O13 O 0.3664(4) 0.6868(3) 0.4303(2) 0.0304(12) Uani 1 1 d . . .
C27 C 0.5085(5) 0.9630(4) 0.4046(3) 0.0223(14) Uani 1 1 d . . .
H27A H 0.5049 0.9606 0.4524 0.027 Uiso 1 1 calc R . .
H27B H 0.5434 1.0124 0.3913 0.027 Uiso 1 1 calc R . .
C6 C -0.1228(5) 0.8160(3) 0.2583(3) 0.0218(14) Uani 1 1 d . . .
H6A H -0.1939 0.8227 0.2506 0.026 Uiso 1 1 calc R . .
H6B H -0.0884 0.8632 0.2395 0.026 Uiso 1 1 calc R . .
C25 C 0.5559(5) 0.7344(5) 0.3031(3) 0.0326(18) Uani 1 1 d . . .
H25A H 0.5582 0.7840 0.2766 0.039 Uiso 1 1 calc R . .
H25B H 0.6014 0.6952 0.2823 0.039 Uiso 1 1 calc R . .
C20 C 0.3450(5) 1.0183(4) 0.4247(3) 0.0222(14) Uani 1 1 d . . .
H20A H 0.3559 1.0749 0.4125 0.027 Uiso 1 1 calc R . .
H20B H 0.3654 1.0103 0.4696 0.027 Uiso 1 1 calc R . .
N4 N 0.4551(4) 0.7031(3) 0.3058(3) 0.0263(13) Uani 1 1 d . . .
C8 C -0.0511(5) 0.7671(4) 0.1577(3) 0.0212(14) Uani 1 1 d . . .
H8A H -0.0997 0.8040 0.1387 0.025 Uiso 1 1 calc R . .
H8B H -0.0457 0.7193 0.1304 0.025 Uiso 1 1 calc R . .
C2 C 0.0442(5) 0.6683(3) 0.4656(3) 0.0200(14) Uani 1 1 d . . .
H2A H 0.0521 0.6416 0.5081 0.024 Uiso 1 1 calc R . .
H2B H -0.0227 0.6923 0.4656 0.024 Uiso 1 1 calc R . .
C4 C 0.1449(5) 0.5611(3) 0.4226(3) 0.0193(14) Uani 1 1 d . . .
H4A H 0.1353 0.5247 0.4603 0.023 Uiso 1 1 calc R . .
H4B H 0.1999 0.5971 0.4311 0.023 Uiso 1 1 calc R . .
C24 C 0.5341(5) 0.8052(4) 0.4732(3) 0.0207(14) Uani 1 1 d . . .
H24A H 0.5923 0.8345 0.4870 0.025 Uiso 1 1 calc R . .
H24B H 0.5456 0.7481 0.4830 0.025 Uiso 1 1 calc R . .
C49 C 0.3479(5) 0.8667(5) -0.0476(4) 0.0337(18) Uani 1 1 d . . .
N10 N 0.3680(5) 0.5243(4) -0.1136(3) 0.0382(16) Uani 1 1 d . . .
C28 C 0.5687(5) 0.8930(4) 0.3805(3) 0.0219(14) Uani 1 1 d . . .
H28A H 0.5726 0.8951 0.3327 0.026 Uiso 1 1 calc R . .
H28B H 0.6367 0.8975 0.3956 0.026 Uiso 1 1 calc R . .
C50 C 0.3804(5) 0.8879(5) -0.1168(3) 0.0331(18) Uani 1 1 d . . .
H50A H 0.3232 0.9098 -0.1395 0.040 Uiso 1 1 calc R . .
H50B H 0.4310 0.9300 -0.1165 0.040 Uiso 1 1 calc R . .
O4 O 0.2151(4) 0.4480(3) 0.3698(2) 0.0377(13) Uani 1 1 d . . .
C26 C 0.5896(5) 0.7515(4) 0.3703(4) 0.0317(18) Uani 1 1 d . . .
H26A H 0.5853 0.7022 0.3971 0.038 Uiso 1 1 calc R . .
H26B H 0.6595 0.7680 0.3673 0.038 Uiso 1 1 calc R . .
C54 C 0.5372(6) 0.5849(6) -0.1226(4) 0.056(3) Uani 1 1 d . . .
H54A H 0.5378 0.5827 -0.1703 0.067 Uiso 1 1 calc R . .
H54B H 0.6055 0.5753 -0.1093 0.067 Uiso 1 1 calc R . .
C16 C 0.4199(5) 0.6948(4) 0.2403(3) 0.0301(17) Uani 1 1 d . . .
H16A H 0.4537 0.6490 0.2192 0.036 Uiso 1 1 calc R . .
H16B H 0.4360 0.7433 0.2143 0.036 Uiso 1 1 calc R . .
C18 C 0.4484(6) 0.6244(4) 0.3403(4) 0.0348(19) Uani 1 1 d . . .
H18A H 0.5149 0.5996 0.3393 0.042 Uiso 1 1 calc R . .
H18B H 0.4053 0.5896 0.3161 0.042 Uiso 1 1 calc R . .
C52 C 0.5268(6) 0.6800(6) -0.0343(4) 0.052(3) Uani 1 1 d . . .
H52A H 0.5495 0.7355 -0.0304 0.062 Uiso 1 1 calc R . .
H52B H 0.5818 0.6444 -0.0222 0.062 Uiso 1 1 calc R . .
O14 O 0.4181(6) 0.5634(3) 0.4409(4) 0.075(2) Uani 1 1 d . . .
O16W O -0.1661(5) 0.8059(3) 0.4955(2) 0.0427(14) Uani 1 1 d D . .
C55 C 0.5263(6) 0.8083(5) -0.1375(4) 0.048(2) Uani 1 1 d . . .
H55A H 0.5353 0.8242 -0.0924 0.057 Uiso 1 1 calc R . .
H55B H 0.5671 0.8439 -0.1662 0.057 Uiso 1 1 calc R . .
C51 C 0.4404(6) 0.6666(6) 0.0137(4) 0.046(2) Uani 1 1 d . . .
C17 C 0.4098(6) 0.6259(4) 0.4092(4) 0.0373(19) Uani 1 1 d . . .
C56 C 0.5618(5) 0.7239(5) -0.1458(4) 0.046(2) Uani 1 1 d . . .
H56A H 0.5550 0.7087 -0.1913 0.056 Uiso 1 1 calc R . .
H56B H 0.6327 0.7206 -0.1365 0.056 Uiso 1 1 calc R . .
C46 C 0.3548(7) 0.4954(5) -0.1784(4) 0.057(3) Uani 1 1 d . . .
H46A H 0.2858 0.4778 -0.1815 0.069 Uiso 1 1 calc R . .
H46B H 0.3983 0.4484 -0.1856 0.069 Uiso 1 1 calc R . .
C53 C 0.4735(6) 0.5198(5) -0.0952(4) 0.050(2) Uani 1 1 d . . .
H53A H 0.4753 0.5205 -0.0475 0.060 Uiso 1 1 calc R . .
H53B H 0.5019 0.4682 -0.1096 0.060 Uiso 1 1 calc R . .
C23 C 0.4445(5) 0.8329(3) 0.5133(3) 0.0182(14) Uani 1 1 d . . .
O1W O 0.1836(4) 0.8604(3) 0.2929(2) 0.0426(15) Uani 1 1 d D . .
K7 K 0.55657(19) 0.44463(13) 0.42597(15) 0.0838(8) Uani 1 1 d . . .
K8A K 0.4580(2) 0.86915(19) 0.11023(16) 0.0263(7) Uani 0.50 1 d P . .
C43 C 0.2011(6) 0.5014(4) -0.0646(3) 0.0289(16) Uani 1 1 d . . .
C44 C 0.3086(6) 0.4754(5) -0.0683(4) 0.047(2) Uani 1 1 d . . .
H44A H 0.3357 0.4784 -0.0249 0.056 Uiso 1 1 calc R . .
H44B H 0.3129 0.4192 -0.0819 0.056 Uiso 1 1 calc R . .
K8B K 0.4570(3) 0.9233(3) 0.0933(2) 0.0532(11) Uani 0.50 1 d P . .
O9W O -0.1915(4) 0.6944(3) -0.0076(2) 0.0354(13) Uani 1 1 d D . .
O3W O -0.2559(4) 0.8327(3) 0.0477(3) 0.0416(14) Uani 1 1 d D . .
O12W O 0.3547(5) 0.4412(4) 0.2703(3) 0.0562(17) Uani 1 1 d D . .
O40 O 0.4524(4) 0.6849(5) 0.0709(3) 0.076(2) Uani 1 1 d . . .
O7W O -0.2682(6) 0.6890(4) 0.5568(4) 0.081(2) Uani 1 1 d D . .
O11W O 0.5894(5) 0.9261(4) 0.0052(4) 0.080(2) Uani 1 1 d D . .
O8W O -0.3669(9) 0.5792(5) 0.4926(6) 0.127(4) Uani 1 1 d D . .
C48 C 0.4108(5) 0.8321(5) -0.2222(3) 0.0316(17) Uani 1 1 d . . .
H48A H 0.4509 0.7922 -0.2465 0.038 Uiso 1 1 calc R . .
H48B H 0.4356 0.8856 -0.2349 0.038 Uiso 1 1 calc R . .
C47 C 0.3032(5) 0.8256(4) -0.2394(3) 0.0217(14) Uani 1 1 d . . .
O36 O 0.2749(4) 0.8574(2) -0.2897(2) 0.0255(11) Uani 1 1 d . . .
O20 O 0.4534(4) 0.8371(4) 0.5721(2) 0.0432(14) Uani 1 1 d . . .
O32 O 0.1377(4) 0.4504(3) -0.0466(2) 0.0336(12) Uani 1 1 d . . .
O35 O 0.2466(3) 0.7877(3) -0.1992(2) 0.0212(10) Uani 1 1 d . . .
K2 K 0.20124(11) 0.99850(8) -0.31261(7) 0.0214(3) Uani 1 1 d . . .
H7WA H -0.275(5) 0.654(3) 0.527(2) 0.026 Uiso 1 1 d D . .
H10W H 0.299(3) 0.877(5) 0.148(2) 0.026 Uiso 1 1 d D . .
H1WA H 0.139(3) 0.893(3) 0.304(2) 0.026 Uiso 1 1 d D . .
H9WA H -0.197(5) 0.683(3) -0.0468(9) 0.026 Uiso 1 1 d D . .
H6WA H -0.3800(17) 0.952(4) 0.217(2) 0.026 Uiso 1 1 d D . .
H6WB H -0.284(3) 0.936(4) 0.1940(16) 0.026 Uiso 1 1 d D . .
H2WA H 0.160(5) 0.655(3) -0.2365(11) 0.026 Uiso 1 1 d D . .
H4WA H 0.081(4) 0.577(3) 0.1130(17) 0.026 Uiso 1 1 d D . .
H15W H -0.040(4) 1.082(4) 0.4007(17) 0.026 Uiso 1 1 d D . .
H9WB H -0.184(5) 0.6525(18) 0.015(2) 0.026 Uiso 1 1 d D . .
H12Z H 0.317(3) 0.443(4) 0.3041(16) 0.026 Uiso 1 1 d D . .
H15Z H 0.0424(9) 1.058(4) 0.434(3) 0.026 Uiso 1 1 d D . .
H16W H -0.176(5) 0.816(3) 0.4559(9) 0.026 Uiso 1 1 d D . .
H14W H -0.1766(16) 1.070(4) 0.446(3) 0.026 Uiso 1 1 d D . .
H11W H 0.635(3) 0.894(2) 0.016(3) 0.026 Uiso 1 1 d D . .
H12W H 0.4139(14) 0.433(4) 0.281(2) 0.026 Uiso 1 1 d D . .
H8WA H -0.350(7) 0.548(3) 0.462(2) 0.032 Uiso 1 1 d D . .
H3WA H -0.223(4) 0.866(3) 0.068(2) 0.026 Uiso 1 1 d D . .
H16Z H -0.177(5) 0.8479(19) 0.517(2) 0.026 Uiso 1 1 d D . .
H4WB H 0.109(5) 0.609(2) 0.053(2) 0.026 Uiso 1 1 d D . .
H11Z H 0.613(4) 0.9727(14) 0.000(3) 0.026 Uiso 1 1 d D . .
H1WB H 0.174(4) 0.844(3) 0.2551(14) 0.026 Uiso 1 1 d D . .
H14Z H -0.277(3) 1.084(3) 0.457(3) 0.026 Uiso 1 1 d D . .
H8WB H -0.383(6) 0.551(3) 0.5262(17) 0.032 Uiso 1 1 d D . .
H3WB H -0.290(4) 0.804(3) 0.073(2) 0.026 Uiso 1 1 d D . .
H7WB H -0.238(5) 0.666(3) 0.587(2) 0.026 Uiso 1 1 d D . .
H10Z H 0.2044(12) 0.881(4) 0.124(3) 0.026 Uiso 1 1 d D . .
O13W O -0.2650(8) 1.3917(5) 0.4023(6) 0.140(4) Uani 1 1 d U . .
O18W O -0.4087(8) 0.7655(7) 0.1298(5) 0.182(7) Uani 1 1 d . . .
O34 O 0.3772(8) 0.5277(5) -0.2877(4) 0.119(3) Uani 1 1 d U . .
C45 C 0.3771(9) 0.5561(6) -0.2307(5) 0.070(3) Uani 1 1 d . . .
H2WB H 0.124(6) 0.602(4) -0.189(3) 0.084 Uiso 1 1 d D . .
O5W O 0.4009(5) 1.2214(4) 0.3570(3) 0.069(2) Uani 1 1 d . . .
O17W O 0.5224(12) 0.3403(8) 0.3381(6) 0.201(6) Uani 1 1 d U . .
O21 O 0.1309(3) 0.7543(2) -0.0946(2) 0.0201(10) Uani 1 1 d . . .
La3 La 0.06100(3) 0.811713(19) -0.204155(16) 0.01221(8) Uani 1 1 d . . .
C29 C 0.0838(5) 0.7586(4) -0.0402(3) 0.0188(14) Uani 1 1 d . . .
O25 O -0.0562(3) 0.7212(2) -0.14927(19) 0.0177(9) Uani 1 1 d . . .
O29 O 0.0197(3) 0.9092(2) -0.29360(19) 0.0160(9) Uani 1 1 d . . .
N8 N -0.1240(4) 0.8901(3) -0.1925(2) 0.0166(11) Uani 1 1 d . . .
N7 N 0.0141(4) 0.8853(3) -0.0842(2) 0.0149(11) Uani 1 1 d . . .
O23 O 0.1255(3) 0.9493(2) -0.1855(2) 0.0221(10) Uani 1 1 d . . .
O27 O 0.1076(3) 0.7270(2) -0.3015(2) 0.0247(10) Uani 1 1 d . . .
N9 N -0.0925(4) 0.7516(3) -0.2801(2) 0.0178(11) Uani 1 1 d . . .
C41 C -0.1732(5) 0.8109(4) -0.2867(3) 0.0220(14) Uani 1 1 d . . .
H41A H -0.2308 0.7851 -0.3048 0.026 Uiso 1 1 calc R . .
H41B H -0.1510 0.8539 -0.3170 0.026 Uiso 1 1 calc R . .
C36 C -0.0515(5) 0.7297(4) -0.3444(3) 0.0204(14) Uani 1 1 d . . .
H36A H -0.0489 0.7776 -0.3729 0.024 Uiso 1 1 calc R . .
H36B H -0.0954 0.6908 -0.3636 0.024 Uiso 1 1 calc R . .
C34 C -0.1302(5) 0.6790(4) -0.2453(3) 0.0218(15) Uani 1 1 d . . .
H34A H -0.0919 0.6324 -0.2613 0.026 Uiso 1 1 calc R . .
H34B H -0.1998 0.6713 -0.2561 0.026 Uiso 1 1 calc R . .
C42 C -0.2032(5) 0.8460(4) -0.2227(3) 0.0208(14) Uani 1 1 d . . .
H42A H -0.2599 0.8826 -0.2287 0.025 Uiso 1 1 calc R . .
H42B H -0.2257 0.8026 -0.1929 0.025 Uiso 1 1 calc R . .
C40 C -0.1545(5) 0.9014(4) -0.1229(3) 0.0203(14) Uani 1 1 d . . .
H40A H -0.1743 0.8494 -0.1035 0.024 Uiso 1 1 calc R . .
H40B H -0.2128 0.9373 -0.1203 0.024 Uiso 1 1 calc R . .
C38 C -0.1098(5) 0.9685(3) -0.2258(3) 0.0193(14) Uani 1 1 d . . .
H38A H -0.0912 1.0076 -0.1934 0.023 Uiso 1 1 calc R . .
H38B H -0.1738 0.9861 -0.2426 0.023 Uiso 1 1 calc R . .
C39 C -0.0745(5) 0.9356(3) -0.0843(3) 0.0212(14) Uani 1 1 d . . .
H39A H -0.0568 0.9887 -0.1024 0.025 Uiso 1 1 calc R . .
H39B H -0.0998 0.9427 -0.0392 0.025 Uiso 1 1 calc R . .
C32 C 0.0996(5) 0.9352(4) -0.0712(3) 0.0210(14) Uani 1 1 d . . .
H32A H 0.1532 0.9010 -0.0548 0.025 Uiso 1 1 calc R . .
H32B H 0.0803 0.9737 -0.0372 0.025 Uiso 1 1 calc R . .
C30 C 0.0046(5) 0.8231(3) -0.0331(3) 0.0190(14) Uani 1 1 d . . .
H30A H -0.0612 0.7984 -0.0345 0.023 Uiso 1 1 calc R . .
H30B H 0.0090 0.8480 0.0096 0.023 Uiso 1 1 calc R . .
C35 C 0.0515(5) 0.6939(3) -0.3406(3) 0.0208(15) Uani 1 1 d . . .
K1 K 0.26190(12) 0.77242(9) -0.39732(7) 0.0309(4) Uani 1 1 d . . .
O28 O 0.0751(4) 0.6366(3) -0.3748(2) 0.0295(12) Uani 1 1 d . . .
C33 C -0.1248(5) 0.6812(3) -0.1728(3) 0.0158(13) Uani 1 1 d . . .
O26 O -0.1854(3) 0.6415(2) -0.1390(2) 0.0225(10) Uani 1 1 d . . .
C31 C 0.1382(5) 0.9807(4) -0.1316(3) 0.0194(14) Uani 1 1 d . . .
C37 C -0.0327(5) 0.9708(4) -0.2815(3) 0.0182(13) Uani 1 1 d . . .
O24 O 0.1837(3) 1.0442(2) -0.1240(2) 0.0257(11) Uani 1 1 d . . .
O22 O 0.0960(4) 0.7133(3) 0.0067(2) 0.0296(12) Uani 1 1 d . . .
O30 O -0.0236(3) 1.0352(2) -0.3114(2) 0.0213(10) Uani 1 1 d . . .
K5 K 0.22201(12) 0.50091(8) 0.18717(7) 0.0288(4) Uani 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
La1 O5 2.453(4) . ?
La1 O9 2.520(4) . ?
La1 O7 2.520(4) . ?
La1 O11 2.534(4) . ?
La1 O3 2.554(4) . ?
La1 O1 2.663(4) . ?
La1 N1 2.792(5) . ?
La1 N2 2.805(5) . ?
La1 N3 2.868(5) . ?
La1 K5 4.2313(15) . ?
La2 O17 2.489(5) . ?
La2 O13 2.500(4) . ?
La2 O19 2.513(4) . ?
La2 O15 2.579(4) . ?
La2 O1 2.601(4) . ?
La2 O11 2.602(4) . ?
La2 O1W 2.677(5) . ?
La2 N6 2.852(5) . ?
La2 N5 2.866(5) . ?
La2 N4 2.881(5) . ?
La2 K3 4.5003(15) . ?
La4 O31 2.519(4) . ?
La4 O39 2.522(5) . ?
La4 O33 2.528(6) . ?
La4 O37 2.549(5) . ?
La4 O35 2.583(4) . ?
La4 O21 2.594(4) . ?
La4 O2W 2.672(5) . ?
La4 N10 2.808(6) . ?
La4 N11 2.838(6) . ?
La4 N12 2.921(6) . ?
La4 K6 4.2551(16) . ?
K4 O10 2.714(5) . ?
K4 O31 2.719(5) 2_565 ?
K4 O32 2.772(5) . ?
K4 O4W 2.907(6) . ?
K4 O25 3.004(4) 2_565 ?
K4 O26 3.009(5) 2_565 ?
K4 O32 3.038(5) 2_565 ?
K4 O22 3.109(5) 2_565 ?
K4 O9W 3.208(6) 2_565 ?
K4 C33 3.223(6) 2_565 ?
K4 C43 3.227(8) 2_565 ?
K4 C29 3.339(6) 2_565 ?
K3 O15 2.741(5) . ?
K3 O15W 2.781(5) 2_576 ?
K3 O30 2.812(4) 2_575 ?
K3 O5 2.849(4) . ?
K3 O15W 2.869(5) . ?
K3 O2 2.956(5) . ?
K3 C1 3.049(6) . ?
K3 O6 3.053(5) . ?
K3 O16W 3.122(6) . ?
K3 C5 3.171(6) . ?
K3 O1 3.207(4) . ?
K3 C19 3.459(7) . ?
K6 O12 2.684(4) . ?
K6 O22 2.733(5) . ?
K6 O39 2.810(6) . ?
K6 O10W 2.813(8) . ?
K6 O40 2.819(7) . ?
K6 O37 2.907(5) . ?
K6 O7 3.051(5) . ?
K6 C51 3.083(9) . ?
K6 O4W 3.242(6) . ?
K6 C7 3.364(7) . ?
K6 C15 3.444(7) . ?
K6 K8A 3.771(4) . ?
O5 C5 1.268(7) . ?
O1 C1 1.287(7) . ?
O11 C15 1.271(7) . ?
O3 C3 1.268(7) . ?
O3 K5 2.777(4) . ?
O9 C9 1.275(7) . ?
O9 K5 2.987(5) . ?
O12 C15 1.234(7) . ?
O12 K5 2.578(4) . ?
N2 C14 1.469(8) . ?
N2 C10 1.487(7) . ?
N2 C12 1.503(8) . ?
O6 C5 1.253(7) . ?
O6 K2 2.720(4) 2_575 ?
O19 C23 1.266(7) . ?
O19 K1 3.022(4) 1_556 ?
N6 C22 1.470(8) . ?
N6 C20 1.473(8) . ?
N6 C27 1.479(8) . ?
O16 C19 1.247(7) . ?
O17 C21 1.269(8) . ?
O17 K8A 3.413(6) . ?
O15 C19 1.256(7) . ?
N3 C13 1.468(7) . ?
N3 C8 1.473(8) . ?
N3 C6 1.494(7) . ?
O10 C9 1.246(7) . ?
O10 K5 3.237(5) . ?
O6W K2 2.701(5) 2_575 ?
N1 C4 1.473(8) . ?
N1 C11 1.481(8) . ?
N1 C2 1.485(7) . ?
O7 C7 1.278(8) . ?
O39 C51 1.266(9) . ?
C9 C10 1.511(9) . ?
C9 K5 3.330(7) . ?
O10W K8A 2.632(8) . ?
O10W K8B 2.692(8) . ?
O31 C43 1.254(8) . ?
O31 K4 2.719(5) 2_565 ?
C19 C20 1.523(9) . ?
O37 C49 1.263(8) . ?
O2 C1 1.227(7) . ?
O2 K1 2.705(5) 1_556 ?
O8 C7 1.228(7) . ?
O15W K3 2.781(5) 2_576 ?
O14W K2 2.723(5) 2_575 ?
O14W K1 2.918(6) 2_575 ?
O33 C45 1.263(11) . ?
N5 C28 1.475(8) . ?
N5 C24 1.482(8) . ?
N5 C26 1.497(8) . ?
O18 C21 1.248(8) . ?
O18 K8B 2.614(6) . ?
O18 K8A 2.750(6) . ?
C1 C2 1.531(8) . ?
C3 O4 1.256(8) . ?
C3 C4 1.508(8) . ?
C12 C11 1.504(9) . ?
C7 C8 1.517(9) . ?
N12 C48 1.470(8) . ?
N12 C55 1.479(9) . ?
N12 C50 1.478(10) . ?
C13 C14 1.516(9) . ?
O4W K5 2.941(7) . ?
C22 C21 1.523(9) . ?
C15 C16 1.510(9) . ?
C15 K5 3.511(6) . ?
N11 C52 1.479(10) . ?
N11 C56 1.495(9) . ?
N11 C54 1.489(11) . ?
C21 K8A 3.429(7) . ?
C21 K8B 3.537(8) . ?
C5 C6 1.515(9) . ?
C5 K2 3.402(6) 2_575 ?
O38 C49 1.242(9) . ?
O38 K8B 2.668(7) . ?
O38 K8A 3.073(6) . ?
O13 C17 1.252(8) . ?
C27 C28 1.505(9) . ?
C6 K2 3.475(6) 2_575 ?
C25 N4 1.469(9) . ?
C25 C26 1.517(9) . ?
N4 C16 1.468(8) . ?
N4 C18 1.495(9) . ?
C24 C23 1.517(9) . ?
C49 C50 1.519(10) . ?
C49 K8B 3.482(9) . ?
N10 C46 1.455(11) . ?
N10 C44 1.458(10) . ?
N10 C53 1.498(10) . ?
C54 C53 1.491(12) . ?
C18 C17 1.498(11) . ?
C52 C51 1.521(11) . ?
O14 C17 1.235(9) . ?
O14 K7 2.740(7) . ?
O14 K7 2.796(8) 2_666 ?
C55 C56 1.504(12) . ?
C51 O40 1.247(10) . ?
C46 C45 1.498(13) . ?
C23 O20 1.233(7) . ?
C23 K1 3.192(6) 1_556 ?
K7 O13W 2.600(11) 1_645 ?
K7 O17W 2.610(13) . ?
K7 O14 2.796(8) 2_666 ?
K7 O8W 2.897(10) 1_655 ?
K7 O34 2.995(9) 2_665 ?
K7 O8W 3.041(14) 2_566 ?
K7 K7 3.869(5) 2_666 ?
K7 K1 4.415(3) 2_665 ?
K8A K8B 0.970(5) . ?
K8A O18W 2.539(16) 1_655 ?
K8A O11W 2.908(10) . ?
K8A O40 3.219(9) . ?
C43 O32 1.262(8) . ?
C43 C44 1.517(11) . ?
C43 K4 3.227(8) 2_565 ?
K8B O11W 2.504(10) . ?
K8B O11W 3.295(10) 2_675 ?
K8B O18W 3.298(16) 1_655 ?
K8B K8B 4.717(10) 2_675 ?
O9W K4 3.208(6) 2_565 ?
O12W K5 2.719(7) . ?
O11W K8B 3.295(10) 2_675 ?
O8W K7 2.897(10) 1_455 ?
O8W K7 3.041(13) 2_566 ?
C48 C47 1.523(9) . ?
C47 O36 1.237(7) . ?
C47 O35 1.274(7) . ?
C47 K1 3.479(7) . ?
O36 K2 2.608(4) . ?
O36 K1 2.683(5) . ?
O20 K1 2.868(5) 1_556 ?
O32 K4 3.038(5) 2_565 ?
O35 La3 2.553(4) . ?
K2 O6W 2.701(5) 2_575 ?
K2 O6 2.720(4) 2_575 ?
K2 O14W 2.723(5) 2_575 ?
K2 O23 2.895(4) . ?
K2 O29 2.906(4) . ?
K2 O30 3.105(5) . ?
K2 C37 3.249(7) . ?
K2 C5 3.402(6) 2_575 ?
K2 C6 3.475(6) 2_575 ?
K2 La3 4.2456(14) . ?
K2 K1 4.272(2) . ?
O13W K7 2.600(10) 1_465 ?
O13W K1 2.763(9) 2_575 ?
O18W K8A 2.539(16) 1_455 ?
O18W K8B 3.298(16) 1_455 ?
O34 C45 1.282(12) . ?
O34 K7 2.995(9) 2_665 ?
O21 C29 1.274(7) . ?
O21 La3 2.660(4) . ?
La3 O25 2.443(4) . ?
La3 O23 2.524(4) . ?
La3 O29 2.529(4) . ?
La3 O27 2.544(4) . ?
La3 N8 2.827(5) . ?
La3 N7 2.841(5) . ?
La3 N9 2.869(5) . ?
C29 O22 1.240(7) . ?
C29 C30 1.523(9) . ?
C29 K4 3.339(6) 2_565 ?
O25 C33 1.273(7) . ?
O25 K4 3.004(4) 2_565 ?
O29 C37 1.272(7) . ?
N8 C42 1.480(8) . ?
N8 C38 1.488(7) . ?
N8 C40 1.497(8) . ?
N7 C39 1.462(8) . ?
N7 C32 1.477(8) . ?
N7 C30 1.478(7) . ?
O23 C31 1.263(7) . ?
O27 C35 1.275(8) . ?
O27 K1 2.920(5) . ?
N9 C36 1.472(8) . ?
N9 C41 1.482(8) . ?
N9 C34 1.490(7) . ?
C41 C42 1.498(9) . ?
C36 C35 1.521(9) . ?
C34 C33 1.509(8) . ?
C34 K5 3.459(6) 2_565 ?
C40 C39 1.502(9) . ?
C38 C37 1.523(9) . ?
C32 C31 1.530(8) . ?
C35 O28 1.236(7) . ?
C35 K1 3.318(7) . ?
K1 O2 2.705(5) 1_554 ?
K1 O13W 2.763(9) 2_575 ?
K1 O20 2.868(5) 1_554 ?
K1 O14W 2.918(6) 2_575 ?
K1 O19 3.022(4) 1_554 ?
K1 C23 3.192(6) 1_554 ?
K1 K7 4.415(3) 2_665 ?
C33 O26 1.247(7) . ?
C33 K4 3.223(6) 2_565 ?
C33 K5 3.369(6) 2_565 ?
O26 K5 2.671(4) 2_565 ?
O26 K4 3.009(5) 2_565 ?
C31 O24 1.255(7) . ?
C37 O30 1.243(7) . ?
O22 K4 3.109(5) 2_565 ?
O30 K3 2.812(4) 2_575 ?
K5 O26 2.671(4) 2_565 ?
K5 C33 3.369(6) 2_565 ?
K5 C34 3.459(6) 2_565 ?

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
O5 La1 O9 123.95(14) . . ?
O5 La1 O7 96.66(15) . . ?
O9 La1 O7 81.17(14) . . ?
O5 La1 O11 121.29(13) . . ?
O9 La1 O11 112.25(13) . . ?
O7 La1 O11 75.28(14) . . ?
O5 La1 O3 136.97(14) . . ?
O9 La1 O3 67.49(14) . . ?
O7 La1 O3 126.28(15) . . ?
O11 La1 O3 77.82(14) . . ?
O5 La1 O1 68.56(14) . . ?
O9 La1 O1 162.76(13) . . ?
O7 La1 O1 110.67(14) . . ?
O11 La1 O1 61.41(13) . . ?
O3 La1 O1 95.27(13) . . ?
O5 La1 N1 77.15(14) . . ?
O9 La1 N1 109.49(13) . . ?
O7 La1 N1 169.32(15) . . ?
O11 La1 N1 100.31(15) . . ?
O3 La1 N1 60.85(14) . . ?
O1 La1 N1 59.08(13) . . ?
O5 La1 N2 72.03(14) . . ?
O9 La1 N2 62.87(14) . . ?
O7 La1 N2 121.53(15) . . ?
O11 La1 N2 159.08(14) . . ?
O3 La1 N2 81.75(15) . . ?
O1 La1 N2 116.64(13) . . ?
N1 La1 N2 65.23(15) . . ?
O5 La1 N3 62.96(14) . . ?
O9 La1 N3 68.01(13) . . ?
O7 La1 N3 60.60(14) . . ?
O11 La1 N3 135.55(14) . . ?
O3 La1 N3 132.45(14) . . ?
O1 La1 N3 128.39(13) . . ?
N1 La1 N3 122.10(15) . . ?
N2 La1 N3 63.60(14) . . ?
O5 La1 K5 166.36(10) . . ?
O9 La1 K5 44.02(10) . . ?
O7 La1 K5 88.01(12) . . ?
O11 La1 K5 72.28(9) . . ?
O3 La1 K5 39.34(10) . . ?
O1 La1 K5 121.71(10) . . ?
N1 La1 K5 100.01(10) . . ?
N2 La1 K5 94.60(10) . . ?
N3 La1 K5 109.18(10) . . ?
O17 La2 O13 128.66(16) . . ?
O17 La2 O19 124.52(14) . . ?
O13 La2 O19 72.48(14) . . ?
O17 La2 O15 99.61(15) . . ?
O13 La2 O15 130.83(15) . . ?
O19 La2 O15 72.40(14) . . ?
O17 La2 O1 134.14(14) . . ?
O13 La2 O1 74.81(15) . . ?
O19 La2 O1 98.67(13) . . ?
O15 La2 O1 77.68(13) . . ?
O17 La2 O11 82.64(14) . . ?
O13 La2 O11 80.05(14) . . ?
O19 La2 O11 149.80(14) . . ?
O15 La2 O11 119.84(14) . . ?
O1 La2 O11 61.38(13) . . ?
O17 La2 O1W 71.56(17) . . ?
O13 La2 O1W 135.38(18) . . ?
O19 La2 O1W 134.05(15) . . ?
O15 La2 O1W 62.07(15) . . ?
O1 La2 O1W 66.93(16) . . ?
O11 La2 O1W 62.12(16) . . ?
O17 La2 N6 62.56(15) . . ?
O13 La2 N6 129.66(15) . . ?
O19 La2 N6 66.55(14) . . ?
O15 La2 N6 60.61(14) . . ?
O1 La2 N6 138.10(14) . . ?
O11 La2 N6 143.52(14) . . ?
O1W La2 N6 94.69(17) . . ?
O17 La2 N5 77.00(15) . . ?
O13 La2 N5 70.96(16) . . ?
O19 La2 N5 62.37(14) . . ?
O15 La2 N5 119.00(14) . . ?
O1 La2 N5 144.52(14) . . ?
O11 La2 N5 119.94(14) . . ?
O1W La2 N5 147.99(17) . . ?
N6 La2 N5 64.86(15) . . ?
O17 La2 N4 67.44(16) . . ?
O13 La2 N4 62.46(16) . . ?
O19 La2 N4 116.87(15) . . ?
O15 La2 N4 166.70(15) . . ?
O1 La2 N4 108.79(15) . . ?
O11 La2 N4 57.44(15) . . ?
O1W La2 N4 109.04(16) . . ?
N6 La2 N4 112.84(16) . . ?
N5 La2 N4 62.54(15) . . ?
O17 La2 K3 119.51(12) . . ?
O13 La2 K3 109.67(12) . . ?
O19 La2 K3 83.81(10) . . ?
O15 La2 K3 33.36(9) . . ?
O1 La2 K3 44.37(9) . . ?
O11 La2 K3 94.04(10) . . ?
O1W La2 K3 54.79(11) . . ?
N6 La2 K3 93.96(11) . . ?
N5 La2 K3 144.79(10) . . ?
N4 La2 K3 150.71(11) . . ?
O31 La4 O39 75.63(16) . . ?
O31 La4 O33 103.64(18) . . ?
O39 La4 O33 120.73(17) . . ?
O31 La4 O37 116.63(15) . . ?
O39 La4 O37 65.42(16) . . ?
O33 La4 O37 138.83(18) . . ?
O31 La4 O35 120.91(14) . . ?
O39 La4 O35 153.67(16) . . ?
O33 La4 O35 77.65(16) . . ?
O37 La4 O35 88.30(15) . . ?
O31 La4 O21 75.61(14) . . ?
O39 La4 O21 107.94(15) . . ?
O33 La4 O21 129.72(16) . . ?
O37 La4 O21 71.81(15) . . ?
O35 La4 O21 62.26(13) . . ?
O31 La4 O2W 63.74(15) . . ?
O39 La4 O2W 139.15(15) . . ?
O33 La4 O2W 68.24(18) . . ?
O37 La4 O2W 137.12(18) . . ?
O35 La4 O2W 62.59(14) . . ?
O21 La4 O2W 66.97(16) . . ?
O31 La4 N10 60.88(17) . . ?
O39 La4 N10 67.13(18) . . ?
O33 La4 N10 62.47(18) . . ?
O37 La4 N10 130.94(18) . . ?
O35 La4 N10 137.71(17) . . ?
O21 La4 N10 136.25(16) . . ?
O2W La4 N10 88.64(18) . . ?
O31 La4 N11 121.10(17) . . ?
O39 La4 N11 61.81(16) . . ?
O33 La4 N11 70.40(19) . . ?
O37 La4 N11 81.36(19) . . ?
O35 La4 N11 114.79(15) . . ?
O21 La4 N11 152.96(18) . . ?
O2W La4 N11 138.0(2) . . ?
N10 La4 N11 65.8(2) . . ?
O31 La4 N12 174.74(17) . . ?
O39 La4 N12 104.07(16) . . ?
O33 La4 N12 81.10(19) . . ?
O37 La4 N12 59.09(17) . . ?
O35 La4 N12 57.45(14) . . ?
O21 La4 N12 99.64(15) . . ?
O2W La4 N12 116.79(15) . . ?
N10 La4 N12 124.01(18) . . ?
N11 La4 N12 62.42(17) . . ?
O31 La4 K6 76.36(11) . . ?
O39 La4 K6 39.47(12) . . ?
O33 La4 K6 160.04(13) . . ?
O37 La4 K6 41.87(11) . . ?
O35 La4 K6 119.92(10) . . ?
O21 La4 K6 70.00(10) . . ?
O2W La4 K6 126.65(12) . . ?
N10 La4 K6 101.95(13) . . ?
N11 La4 K6 92.26(14) . . ?
N12 La4 K6 100.00(13) . . ?
O10 K4 O31 77.22(15) . 2_565 ?
O10 K4 O32 139.60(15) . . ?
O31 K4 O32 129.66(16) 2_565 . ?
O10 K4 O4W 69.94(14) . . ?
O31 K4 O4W 114.66(17) 2_565 . ?
O32 K4 O4W 71.00(15) . . ?
O10 K4 O25 72.64(12) . 2_565 ?
O31 K4 O25 99.57(13) 2_565 2_565 ?
O32 K4 O25 120.88(14) . 2_565 ?
O4W K4 O25 120.58(15) . 2_565 ?
O10 K4 O26 71.62(14) . 2_565 ?
O31 K4 O26 137.05(14) 2_565 2_565 ?
O32 K4 O26 92.85(14) . 2_565 ?
O4W K4 O26 81.46(16) . 2_565 ?
O25 K4 O26 43.27(11) 2_565 2_565 ?
O10 K4 O32 78.32(14) . 2_565 ?
O31 K4 O32 45.28(13) 2_565 2_565 ?
O32 K4 O32 99.92(14) . 2_565 ?
O4W K4 O32 73.21(17) . 2_565 ?
O25 K4 O32 139.09(13) 2_565 2_565 ?
O26 K4 O32 145.86(14) 2_565 2_565 ?
O10 K4 O22 127.62(13) . 2_565 ?
O31 K4 O22 64.69(14) 2_565 2_565 ?
O32 K4 O22 92.77(14) . 2_565 ?
O4W K4 O22 158.55(15) . 2_565 ?
O25 K4 O22 79.52(11) 2_565 2_565 ?
O26 K4 O22 114.17(12) 2_565 2_565 ?
O32 K4 O22 96.80(14) 2_565 2_565 ?
O10 K4 O9W 126.52(15) . 2_565 ?
O31 K4 O9W 141.47(14) 2_565 2_565 ?
O32 K4 O9W 54.53(13) . 2_565 ?
O4W K4 O9W 102.79(16) . 2_565 ?
O25 K4 O9W 66.71(12) 2_565 2_565 ?
O26 K4 O9W 55.02(13) 2_565 2_565 ?
O32 K4 O9W 152.73(14) 2_565 2_565 ?
O22 K4 O9W 77.20(14) 2_565 2_565 ?
O10 K4 C33 62.71(15) . 2_565 ?
O31 K4 C33 115.03(15) 2_565 2_565 ?
O32 K4 C33 113.38(16) . 2_565 ?
O4W K4 C33 97.51(17) . 2_565 ?
O25 K4 C33 23.25(12) 2_565 2_565 ?
O26 K4 C33 22.75(13) 2_565 2_565 ?
O32 K4 C33 140.54(15) 2_565 2_565 ?
O22 K4 C33 101.91(13) 2_565 2_565 ?
O9W K4 C33 66.24(15) 2_565 2_565 ?
O10 K4 C43 76.04(16) . 2_565 ?
O31 K4 C43 22.31(15) 2_565 2_565 ?
O32 K4 C43 116.78(17) . 2_565 ?
O4W K4 C43 94.03(19) . 2_565 ?
O25 K4 C43 119.35(15) 2_565 2_565 ?
O26 K4 C43 146.92(16) 2_565 2_565 ?
O32 K4 C43 22.99(14) 2_565 2_565 ?
O22 K4 C43 80.59(16) 2_565 2_565 ?
O9W K4 C43 155.40(16) 2_565 2_565 ?
C33 K4 C43 129.60(17) 2_565 2_565 ?
O10 K4 C29 111.85(15) . 2_565 ?
O31 K4 C29 68.87(15) 2_565 2_565 ?
O32 K4 C29 106.64(15) . 2_565 ?
O4W K4 C29 176.45(18) . 2_565 ?
O25 K4 C29 58.06(13) 2_565 2_565 ?
O26 K4 C29 96.13(14) 2_565 2_565 ?
O32 K4 C29 110.03(15) 2_565 2_565 ?
O22 K4 C29 21.81(13) 2_565 2_565 ?
O9W K4 C29 73.66(15) 2_565 2_565 ?
C33 K4 C29 80.92(15) 2_565 2_565 ?
C43 K4 C29 89.41(17) 2_565 2_565 ?
O15 K3 O15W 95.23(14) . 2_576 ?
O15 K3 O30 73.95(13) . 2_575 ?
O15W K3 O30 139.59(14) 2_576 2_575 ?
O15 K3 O5 109.03(13) . . ?
O15W K3 O5 143.67(14) 2_576 . ?
O30 K3 O5 74.80(12) 2_575 . ?
O15 K3 O15W 86.82(14) . . ?
O15W K3 O15W 74.33(16) 2_576 . ?
O30 K3 O15W 66.41(13) 2_575 . ?
O5 K3 O15W 131.94(14) . . ?
O15 K3 O2 72.67(13) . . ?
O15W K3 O2 73.13(14) 2_576 . ?
O30 K3 O2 134.89(14) 2_575 . ?
O5 K3 O2 88.39(12) . . ?
O15W K3 O2 139.36(14) . . ?
O15 K3 C1 78.20(15) . . ?
O15W K3 C1 95.09(16) 2_576 . ?
O30 K3 C1 119.40(15) 2_575 . ?
O5 K3 C1 65.28(15) . . ?
O15W K3 C1 160.88(17) . . ?
O2 K3 C1 23.51(14) . . ?
O15 K3 O6 139.09(13) . . ?
O15W K3 O6 124.50(14) 2_576 . ?
O30 K3 O6 69.27(13) 2_575 . ?
O5 K3 O6 44.24(12) . . ?
O15W K3 O6 94.33(13) . . ?
O2 K3 O6 124.21(12) . . ?
C1 K3 O6 104.76(15) . . ?
O15 K3 O16W 160.13(14) . . ?
O15W K3 O16W 78.07(15) 2_576 . ?
O30 K3 O16W 123.01(15) 2_575 . ?
O5 K3 O16W 69.94(13) . . ?
O15W K3 O16W 108.85(14) . . ?
O2 K3 O16W 87.47(14) . . ?
C1 K3 O16W 83.75(15) . . ?
O6 K3 O16W 54.13(13) . . ?
O15 K3 C5 120.27(15) . . ?
O15W K3 C5 144.22(16) 2_576 . ?
O30 K3 C5 62.98(14) 2_575 . ?
O5 K3 C5 23.55(13) . . ?
O15W K3 C5 109.42(16) . . ?
O2 K3 C5 111.22(14) . . ?
C1 K3 C5 88.54(17) . . ?
O6 K3 C5 23.12(13) . . ?
O16W K3 C5 66.95(15) . . ?
O15 K3 O1 65.68(12) . . ?
O15W K3 O1 115.09(14) 2_576 . ?
O30 K3 O1 96.05(12) 2_575 . ?
O5 K3 O1 56.57(12) . . ?
O15W K3 O1 151.10(13) . . ?
O2 K3 O1 42.19(11) . . ?
C1 K3 O1 23.58(13) . . ?
O6 K3 O1 100.73(11) . . ?
O16W K3 O1 99.96(12) . . ?
C5 K3 O1 79.41(14) . . ?
O15 K3 C19 19.25(13) . . ?
O15W K3 C19 83.54(15) 2_576 . ?
O30 K3 C19 74.04(14) 2_575 . ?
O5 K3 C19 126.12(14) . . ?
O15W K3 C19 68.93(15) . . ?
O2 K3 C19 83.78(14) . . ?
C1 K3 C19 94.44(16) . . ?
O6 K3 C19 143.27(13) . . ?
O16W K3 C19 161.27(15) . . ?
C5 K3 C19 131.74(15) . . ?
O1 K3 C19 84.56(13) . . ?
O12 K6 O22 125.40(14) . . ?
O12 K6 O39 105.86(14) . . ?
O22 K6 O39 86.60(15) . . ?
O12 K6 O10W 105.4(2) . . ?
O22 K6 O10W 106.7(2) . . ?
O39 K6 O10W 128.62(18) . . ?
O12 K6 O40 81.54(16) . . ?
O22 K6 O40 132.72(18) . . ?
O39 K6 O40 46.57(18) . . ?
O10W K6 O40 100.4(2) . . ?
O12 K6 O37 154.37(16) . . ?
O22 K6 O37 75.90(14) . . ?
O39 K6 O37 57.26(15) . . ?
O10W K6 O37 77.76(19) . . ?
O40 K6 O37 72.92(17) . . ?
O12 K6 O7 63.59(13) . . ?
O22 K6 O7 90.29(14) . . ?
O39 K6 O7 163.96(14) . . ?
O10W K6 O7 67.30(16) . . ?
O40 K6 O7 136.30(16) . . ?
O37 K6 O7 136.86(15) . . ?
O12 K6 C51 99.06(18) . . ?
O22 K6 C51 108.94(19) . . ?
O39 K6 C51 24.24(19) . . ?
O10W K6 C51 111.0(2) . . ?
O40 K6 C51 23.86(19) . . ?
O37 K6 C51 57.28(18) . . ?
O7 K6 C51 159.83(18) . . ?
O12 K6 O4W 74.14(14) . . ?
O22 K6 O4W 55.81(15) . . ?
O39 K6 O4W 79.56(15) . . ?
O10W K6 O4W 148.6(2) . . ?
O40 K6 O4W 110.3(2) . . ?
O37 K6 O4W 116.58(15) . . ?
O7 K6 O4W 85.67(14) . . ?
C51 K6 O4W 99.9(2) . . ?
O12 K6 C7 84.67(15) . . ?
O22 K6 C7 71.00(16) . . ?
O39 K6 C7 157.20(16) . . ?
O10W K6 C7 64.71(18) . . ?
O40 K6 C7 156.16(19) . . ?
O37 K6 C7 118.43(16) . . ?
O7 K6 C7 22.31(13) . . ?
C51 K6 C7 175.07(19) . . ?
O4W K6 C7 84.17(16) . . ?
O12 K6 C15 18.39(13) . . ?
O22 K6 C15 139.55(16) . . ?
O39 K6 C15 113.53(15) . . ?
O10W K6 C15 88.2(2) . . ?
O40 K6 C15 78.00(17) . . ?
O37 K6 C15 144.54(16) . . ?
O7 K6 C15 60.47(14) . . ?
C51 K6 C15 99.74(18) . . ?
O4W K6 C15 92.19(15) . . ?
C7 K6 C15 82.78(16) . . ?
O12 K6 K8A 95.17(11) . . ?
O22 K6 K8A 137.86(11) . . ?
O39 K6 K8A 93.25(12) . . ?
O10W K6 K8A 44.21(17) . . ?
O40 K6 K8A 56.27(17) . . ?
O37 K6 K8A 68.98(11) . . ?
O7 K6 K8A 99.56(11) . . ?
C51 K6 K8A 70.48(19) . . ?
O4W K6 K8A 164.68(14) . . ?
C7 K6 K8A 106.11(12) . . ?
C15 K6 K8A 78.20(12) . . ?
C5 O5 La1 129.7(4) . . ?
C5 O5 K3 92.6(3) . . ?
La1 O5 K3 123.41(17) . . ?
C1 O1 La2 122.2(4) . . ?
C1 O1 La1 124.8(4) . . ?
La2 O1 La1 112.71(15) . . ?
C1 O1 K3 71.3(3) . . ?
La2 O1 K3 101.07(12) . . ?
La1 O1 K3 105.14(14) . . ?
C15 O11 La1 114.0(4) . . ?
C15 O11 La2 127.6(4) . . ?
La1 O11 La2 117.13(16) . . ?
C3 O3 La1 125.0(4) . . ?
C3 O3 K5 127.8(4) . . ?
La1 O3 K5 104.98(15) . . ?
C9 O9 La1 121.9(4) . . ?
C9 O9 K5 94.1(4) . . ?
La1 O9 K5 100.08(14) . . ?
C15 O12 K5 130.8(4) . . ?
C15 O12 K6 118.3(4) . . ?
K5 O12 K6 110.10(15) . . ?
C14 N2 C10 109.9(5) . . ?
C14 N2 C12 107.4(5) . . ?
C10 N2 C12 110.4(4) . . ?
C14 N2 La1 113.0(3) . . ?
C10 N2 La1 106.4(3) . . ?
C12 N2 La1 109.8(3) . . ?
C5 O6 K2 112.5(4) . 2_575 ?
C5 O6 K3 83.7(4) . . ?
K2 O6 K3 97.95(13) 2_575 . ?
C23 O19 La2 127.3(4) . . ?
C23 O19 K1 85.9(4) . 1_556 ?
La2 O19 K1 122.16(15) . 1_556 ?
C22 N6 C20 107.4(5) . . ?
C22 N6 C27 111.6(5) . . ?
C20 N6 C27 110.1(5) . . ?
C22 N6 La2 105.6(4) . . ?
C20 N6 La2 110.9(4) . . ?
C27 N6 La2 111.1(4) . . ?
C21 O17 La2 127.7(4) . . ?
C21 O17 K8A 80.0(4) . . ?
La2 O17 K8A 150.45(18) . . ?
C19 O15 La2 129.0(4) . . ?
C19 O15 K3 114.7(4) . . ?
La2 O15 K3 115.48(15) . . ?
C13 N3 C8 110.6(5) . . ?
C13 N3 C6 110.1(5) . . ?
C8 N3 C6 109.0(4) . . ?
C13 N3 La1 111.2(3) . . ?
C8 N3 La1 109.4(4) . . ?
C6 N3 La1 106.5(4) . . ?
C9 O10 K4 142.6(4) . . ?
C9 O10 K5 83.3(4) . . ?
K4 O10 K5 88.12(13) . . ?
C4 N1 C11 109.3(4) . . ?
C4 N1 C2 109.1(5) . . ?
C11 N1 C2 109.5(5) . . ?
C4 N1 La1 106.0(3) . . ?
C11 N1 La1 112.9(4) . . ?
C2 N1 La1 110.0(3) . . ?
C7 O7 La1 129.7(4) . . ?
C7 O7 K6 92.7(4) . . ?
La1 O7 K6 120.80(17) . . ?
C51 O39 La4 120.9(4) . . ?
C51 O39 K6 90.1(5) . . ?
La4 O39 K6 105.74(17) . . ?
O10 C9 O9 123.2(6) . . ?
O10 C9 C10 117.0(5) . . ?
O9 C9 C10 119.7(5) . . ?
O10 C9 K5 74.9(4) . . ?
O9 C9 K5 63.5(3) . . ?
C10 C9 K5 135.0(4) . . ?
K8A O10W K8B 20.97(12) . . ?
K8A O10W K6 87.6(2) . . ?
K8B O10W K6 104.9(3) . . ?
C43 O31 La4 129.8(5) . . ?
C43 O31 K4 102.3(4) . 2_565 ?
La4 O31 K4 127.76(17) . 2_565 ?
O16 C19 O15 124.7(6) . . ?
O16 C19 C20 117.5(6) . . ?
O15 C19 C20 117.7(5) . . ?
O16 C19 K3 79.6(4) . . ?
O15 C19 K3 46.1(3) . . ?
C20 C19 K3 159.2(4) . . ?
C49 O37 La4 130.3(5) . . ?
C49 O37 K6 126.8(5) . . ?
La4 O37 K6 102.31(16) . . ?
C1 O2 K1 139.8(4) . 1_556 ?
C1 O2 K3 82.5(4) . . ?
K1 O2 K3 136.76(17) 1_556 . ?
K3 O15W K3 105.67(16) 2_576 . ?
K2 O14W K1 98.40(16) 2_575 2_575 ?
N2 C10 C9 114.9(5) . . ?
C45 O33 La4 121.3(5) . . ?
C28 N5 C24 110.7(5) . . ?
C28 N5 C26 108.1(5) . . ?
C24 N5 C26 108.4(5) . . ?
C28 N5 La2 107.8(4) . . ?
C24 N5 La2 107.8(4) . . ?
C26 N5 La2 114.1(4) . . ?
C21 O18 K8B 129.2(5) . . ?
C21 O18 K8A 112.6(4) . . ?
K8B O18 K8A 20.65(12) . . ?
O2 C1 O1 125.0(6) . . ?
O2 C1 C2 119.4(6) . . ?
O1 C1 C2 115.5(5) . . ?
O2 C1 K3 74.0(3) . . ?
O1 C1 K3 85.1(3) . . ?
C2 C1 K3 109.9(4) . . ?
O4 C3 O3 124.3(6) . . ?
O4 C3 C4 118.7(6) . . ?
O3 C3 C4 116.8(5) . . ?
C11 C12 N2 113.2(5) . . ?
O8 C7 O7 123.8(6) . . ?
O8 C7 C8 120.7(6) . . ?
O7 C7 C8 115.5(5) . . ?
O8 C7 K6 84.8(4) . . ?
O7 C7 K6 64.9(4) . . ?
C8 C7 K6 121.5(4) . . ?
N1 C11 C12 113.6(5) . . ?
C48 N12 C55 111.0(6) . . ?
C48 N12 C50 109.7(6) . . ?
C55 N12 C50 108.9(6) . . ?
C48 N12 La4 106.7(4) . . ?
C55 N12 La4 113.6(4) . . ?
C50 N12 La4 106.8(4) . . ?
N3 C13 C14 111.6(5) . . ?
K4 O4W K5 90.55(15) . . ?
K4 O4W K6 172.3(2) . . ?
K5 O4W K6 88.32(18) . . ?
N6 C22 C21 113.9(5) . . ?
O12 C15 O11 123.3(6) . . ?
O12 C15 C16 121.3(6) . . ?
O11 C15 C16 115.4(5) . . ?
O12 C15 K6 43.3(3) . . ?
O11 C15 K6 122.8(4) . . ?
C16 C15 K6 102.3(4) . . ?
O12 C15 K5 33.7(3) . . ?
O11 C15 K5 115.6(4) . . ?
C16 C15 K5 118.2(4) . . ?
K6 C15 K5 76.65(13) . . ?
C52 N11 C56 110.4(7) . . ?
C52 N11 C54 111.3(6) . . ?
C56 N11 C54 107.1(6) . . ?
C52 N11 La4 107.6(4) . . ?
C56 N11 La4 111.7(4) . . ?
C54 N11 La4 108.8(5) . . ?
O18 C21 O17 124.9(6) . . ?
O18 C21 C22 117.9(6) . . ?
O17 C21 C22 117.2(6) . . ?
O18 C21 K8A 47.8(4) . . ?
O17 C21 K8A 78.6(4) . . ?
C22 C21 K8A 159.6(5) . . ?
O18 C21 K8B 35.0(3) . . ?
O17 C21 K8B 93.8(4) . . ?
C22 C21 K8B 144.2(5) . . ?
K8A C21 K8B 15.92(8) . . ?
N2 C14 C13 113.5(5) . . ?
O6 C5 O5 124.4(6) . . ?
O6 C5 C6 117.5(6) . . ?
O5 C5 C6 118.0(6) . . ?
O6 C5 K3 73.2(3) . . ?
O5 C5 K3 63.8(3) . . ?
C6 C5 K3 140.1(4) . . ?
O6 C5 K2 47.6(3) . 2_575 ?
O5 C5 K2 145.0(4) . 2_575 ?
C6 C5 K2 80.0(3) . 2_575 ?
K3 C5 K2 83.05(13) . 2_575 ?
C49 O38 K8B 121.5(5) . . ?
C49 O38 K8A 108.1(5) . . ?
K8B O38 K8A 17.72(11) . . ?
C17 O13 La2 129.4(5) . . ?
N6 C27 C28 115.1(5) . . ?
N3 C6 C5 114.5(5) . . ?
N3 C6 K2 169.8(4) . 2_575 ?
C5 C6 K2 74.6(3) . 2_575 ?
N4 C25 C26 111.1(6) . . ?
N6 C20 C19 112.7(5) . . ?
C25 N4 C16 110.4(5) . . ?
C25 N4 C18 112.2(6) . . ?
C16 N4 C18 109.0(5) . . ?
C25 N4 La2 109.5(4) . . ?
C16 N4 La2 107.3(4) . . ?
C18 N4 La2 108.3(4) . . ?
N3 C8 C7 110.2(5) . . ?
N1 C2 C1 111.7(5) . . ?
N1 C4 C3 110.8(5) . . ?
N5 C24 C23 116.0(5) . . ?
O38 C49 O37 125.2(7) . . ?
O38 C49 C50 118.4(7) . . ?
O37 C49 C50 116.2(7) . . ?
O38 C49 K8B 40.8(4) . . ?
O37 C49 K8B 104.3(4) . . ?
C50 C49 K8B 127.6(4) . . ?
C46 N10 C44 108.1(7) . . ?
C46 N10 C53 112.3(7) . . ?
C44 N10 C53 108.9(6) . . ?
C46 N10 La4 105.6(5) . . ?
C44 N10 La4 110.9(4) . . ?
C53 N10 La4 111.0(5) . . ?
N5 C28 C27 113.6(5) . . ?
N12 C50 C49 112.7(6) . . ?
N5 C26 C25 111.9(6) . . ?
C53 C54 N11 114.7(7) . . ?
N4 C16 C15 110.6(6) . . ?
N4 C18 C17 116.1(6) . . ?
N11 C52 C51 115.2(7) . . ?
C17 O14 K7 128.7(6) . . ?
C17 O14 K7 124.5(6) . 2_666 ?
K7 O14 K7 88.7(2) . 2_666 ?
N12 C55 C56 112.5(7) . . ?
O40 C51 O39 124.6(8) . . ?
O40 C51 C52 116.9(8) . . ?
O39 C51 C52 118.4(8) . . ?
O40 C51 K6 66.1(5) . . ?
O39 C51 K6 65.7(5) . . ?
C52 C51 K6 150.7(6) . . ?
O14 C17 O13 123.7(8) . . ?
O14 C17 C18 116.4(7) . . ?
O13 C17 C18 119.8(6) . . ?
N11 C56 C55 112.6(7) . . ?
N10 C46 C45 113.8(8) . . ?
C54 C53 N10 114.9(6) . . ?
O20 C23 O19 124.0(6) . . ?
O20 C23 C24 117.1(6) . . ?
O19 C23 C24 118.9(6) . . ?
O20 C23 K1 63.7(4) . 1_556 ?
O19 C23 K1 70.8(3) . 1_556 ?
C24 C23 K1 143.5(4) . 1_556 ?
O13W K7 O17W 80.2(4) 1_645 . ?
O13W K7 O14 153.2(3) 1_645 . ?
O17W K7 O14 115.7(4) . . ?
O13W K7 O14 91.3(3) 1_645 2_666 ?
O17W K7 O14 134.5(4) . 2_666 ?
O14 K7 O14 91.3(2) . 2_666 ?
O13W K7 O8W 90.4(4) 1_645 1_655 ?
O17W K7 O8W 162.8(4) . 1_655 ?
O14 K7 O8W 68.3(3) . 1_655 ?
O14 K7 O8W 59.4(3) 2_666 1_655 ?
O13W K7 O34 68.2(3) 1_645 2_665 ?
O17W K7 O34 59.0(3) . 2_665 ?
O14 K7 O34 100.4(2) . 2_665 ?
O14 K7 O34 154.6(3) 2_666 2_665 ?
O8W K7 O34 104.2(3) 1_655 2_665 ?
O13W K7 O8W 145.0(3) 1_645 2_566 ?
O17W K7 O8W 97.2(4) . 2_566 ?
O14 K7 O8W 58.2(2) . 2_566 ?
O14 K7 O8W 65.6(3) 2_666 2_566 ?
O8W K7 O8W 98.7(3) 1_655 2_566 ?
O34 K7 O8W 139.5(3) 2_665 2_566 ?
O13W K7 K7 130.4(3) 1_645 2_666 ?
O17W K7 K7 144.5(3) . 2_666 ?
O14 K7 K7 46.27(16) . 2_666 ?
O14 K7 K7 45.07(15) 2_666 2_666 ?
O8W K7 K7 51.0(3) 1_655 2_666 ?
O34 K7 K7 141.37(18) 2_665 2_666 ?
O8W K7 K7 47.7(2) 2_566 2_666 ?
O13W K7 K1 35.8(2) 1_645 2_665 ?
O17W K7 K1 57.1(4) . 2_665 ?
O14 K7 K1 170.59(18) . 2_665 ?
O14 K7 K1 90.96(14) 2_666 2_665 ?
O8W K7 K1 120.5(3) 1_655 2_665 ?
O34 K7 K1 81.09(16) 2_665 2_665 ?
O8W K7 K1 114.88(19) 2_566 2_665 ?
K7 K7 K1 135.29(12) 2_666 2_665 ?
K8B K8A O18W 135.1(4) . 1_655 ?
K8B K8A O10W 83.0(4) . . ?
O18W K8A O10W 141.8(3) 1_655 . ?
K8B K8A O18 71.8(3) . . ?
O18W K8A O18 103.6(3) 1_655 . ?
O10W K8A O18 90.0(2) . . ?
K8B K8A O11W 56.4(3) . . ?
O18W K8A O11W 85.4(3) 1_655 . ?
O10W K8A O11W 124.6(2) . . ?
O18 K8A O11W 107.95(19) . . ?
K8B K8A O38 56.8(3) . . ?
O18W K8A O38 134.4(3) 1_655 . ?
O10W K8A O38 56.9(2) . . ?
O18 K8A O38 119.7(2) . . ?
O11W K8A O38 69.01(18) . . ?
K8B K8A O40 143.9(4) . . ?
O18W K8A O40 54.0(2) 1_655 . ?
O10W K8A O40 94.9(2) . . ?
O18 K8A O40 144.31(19) . . ?
O11W K8A O40 98.18(19) . . ?
O38 K8A O40 91.96(17) . . ?
K8B K8A O17 108.7(3) . . ?
O18W K8A O17 89.2(2) 1_655 . ?
O10W K8A O17 78.1(2) . . ?
O18 K8A O17 40.71(13) . . ?
O11W K8A O17 145.38(18) . . ?
O38 K8A O17 132.90(17) . . ?
O40 K8A O17 106.01(16) . . ?
K8B K8A C21 88.4(3) . . ?
O18W K8A C21 99.4(3) 1_655 . ?
O10W K8A C21 81.5(2) . . ?
O18 K8A C21 19.64(15) . . ?
O11W K8A C21 127.2(2) . . ?
O38 K8A C21 126.14(19) . . ?
O40 K8A C21 127.09(19) . . ?
O17 K8A C21 21.37(13) . . ?
K8B K8A K6 122.1(4) . . ?
O18W K8A K6 97.18(19) 1_655 . ?
O10W K8A K6 48.17(17) . . ?
O18 K8A K6 126.16(15) . . ?
O11W K8A K6 122.95(16) . . ?
O38 K8A K6 69.54(12) . . ?
O40 K8A K6 46.75(12) . . ?
O17 K8A K6 91.64(11) . . ?
C21 K8A K6 108.67(15) . . ?
O31 C43 O32 125.4(7) . . ?
O31 C43 C44 116.7(7) . . ?
O32 C43 C44 117.8(6) . . ?
O31 C43 K4 55.4(4) . 2_565 ?
O32 C43 K4 70.0(4) . 2_565 ?
C44 C43 K4 172.1(5) . 2_565 ?
N10 C44 C43 112.3(6) . . ?
K8A K8B O11W 104.8(4) . . ?
K8A K8B O18 87.6(4) . . ?
O11W K8B O18 126.8(2) . . ?
K8A K8B O38 105.5(4) . . ?
O11W K8B O38 81.9(2) . . ?
O18 K8B O38 145.0(3) . . ?
K8A K8B O10W 76.0(4) . . ?
O11W K8B O10W 141.5(3) . . ?
O18 K8B O10W 91.6(2) . . ?
O38 K8B O10W 61.6(2) . . ?
K8A K8B O11W 159.0(4) . 2_675 ?
O11W K8B O11W 71.9(3) . 2_675 ?
O18 K8B O11W 111.2(2) . 2_675 ?
O38 K8B O11W 53.72(18) . 2_675 ?
O10W K8B O11W 93.6(3) . 2_675 ?
K8A K8B O18W 32.9(3) . 1_655 ?
O11W K8B O18W 78.0(3) . 1_655 ?
O18 K8B O18W 88.6(2) . 1_655 ?
O38 K8B O18W 120.0(2) . 1_655 ?
O10W K8B O18W 108.9(3) . 1_655 ?
O11W K8B O18W 149.8(2) 2_675 1_655 ?
K8A K8B C49 92.5(3) . . ?
O11W K8B C49 73.2(2) . . ?
O18 K8B C49 159.2(2) . . ?
O38 K8B C49 17.71(18) . . ?
O10W K8B C49 68.3(2) . . ?
O11W K8B C49 66.59(19) 2_675 . ?
O18W K8B C49 102.7(2) 1_655 . ?
K8A K8B C21 75.7(3) . . ?
O11W K8B C21 139.6(2) . . ?
O18 K8B C21 15.87(16) . . ?
O38 K8B C21 137.9(2) . . ?
O10W K8B C21 78.7(2) . . ?
O11W K8B C21 120.7(2) 2_675 . ?
O18W K8B C21 84.3(2) 1_655 . ?
C49 K8B C21 146.8(2) . . ?
K8A K8B K6 47.0(3) . . ?
O11W K8B K6 115.11(19) . . ?
O18 K8B K6 110.87(17) . . ?
O38 K8B K6 62.90(14) . . ?
O10W K8B K6 38.50(17) . . ?
O11W K8B K6 114.58(15) 2_675 . ?
O18W K8B K6 76.19(17) 1_655 . ?
C49 K8B K6 56.58(13) . . ?
C21 K8B K6 95.00(15) . . ?
K8A K8B K8B 142.0(4) . 2_675 ?
O11W K8B K8B 41.60(19) . 2_675 ?
O18 K8B K8B 124.8(2) . 2_675 ?
O38 K8B K8B 60.76(15) . 2_675 ?
O10W K8B K8B 117.4(3) . 2_675 ?
O11W K8B K8B 30.31(16) 2_675 2_675 ?
O18W K8B K8B 119.5(2) 1_655 2_675 ?
C49 K8B K8B 64.48(15) . 2_675 ?
C21 K8B K8B 139.5(2) . 2_675 ?
K6 K8B K8B 121.06(13) . 2_675 ?
C51 O40 K6 90.0(5) . . ?
C51 O40 K8A 120.2(6) . . ?
K6 O40 K8A 77.0(2) . . ?
K8B O11W K8A 18.82(14) . . ?
K8B O11W K8B 108.1(3) . 2_675 ?
K8A O11W K8B 125.4(2) . 2_675 ?
K7 O8W K7 81.3(3) 1_455 2_566 ?
N12 C48 C47 110.7(5) . . ?
O36 C47 O35 123.6(6) . . ?
O36 C47 C48 119.8(6) . . ?
O35 C47 C48 116.6(5) . . ?
O36 C47 K1 41.6(3) . . ?
O35 C47 K1 111.1(4) . . ?
C48 C47 K1 116.0(4) . . ?
C47 O36 K2 131.4(4) . . ?
C47 O36 K1 120.5(4) . . ?
K2 O36 K1 107.66(16) . . ?
C23 O20 K1 93.6(4) . 1_556 ?
C43 O32 K4 137.5(4) . . ?
C43 O32 K4 87.0(4) . 2_565 ?
K4 O32 K4 80.08(14) . 2_565 ?
C47 O35 La3 118.0(4) . . ?
C47 O35 La4 126.7(4) . . ?
La3 O35 La4 115.32(16) . . ?
O36 K2 O6W 90.30(16) . 2_575 ?
O36 K2 O6 162.81(15) . 2_575 ?
O6W K2 O6 90.44(15) 2_575 2_575 ?
O36 K2 O14W 77.13(15) . 2_575 ?
O6W K2 O14W 132.59(17) 2_575 2_575 ?
O6 K2 O14W 89.81(15) 2_575 2_575 ?
O36 K2 O23 73.25(14) . . ?
O6W K2 O23 73.79(14) 2_575 . ?
O6 K2 O23 123.31(13) 2_575 . ?
O14W K2 O23 140.25(15) 2_575 . ?
O36 K2 O29 80.38(14) . . ?
O6W K2 O29 131.53(14) 2_575 . ?
O6 K2 O29 111.53(13) 2_575 . ?
O14W K2 O29 91.65(14) 2_575 . ?
O23 K2 O29 57.92(12) . . ?
O36 K2 O30 123.55(14) . . ?
O6W K2 O30 122.78(15) 2_575 . ?
O6 K2 O30 69.60(12) 2_575 . ?
O14W K2 O30 101.48(15) 2_575 . ?
O23 K2 O30 74.58(13) . . ?
O29 K2 O30 43.20(11) . . ?
O36 K2 C37 101.95(16) . . ?
O6W K2 C37 123.29(16) 2_575 . ?
O6 K2 C37 91.96(15) 2_575 . ?
O14W K2 C37 104.08(16) 2_575 . ?
O23 K2 C37 58.21(14) . . ?
O29 K2 C37 22.99(13) . . ?
O30 K2 C37 22.42(12) . . ?
O36 K2 C5 175.50(15) . 2_575 ?
O6W K2 C5 85.76(16) 2_575 2_575 ?
O6 K2 C5 19.89(13) 2_575 2_575 ?
O14W K2 C5 107.16(16) 2_575 2_575 ?
O23 K2 C5 103.50(14) . 2_575 ?
O29 K2 C5 100.64(14) . 2_575 ?
O30 K2 C5 57.49(13) . 2_575 ?
C37 K2 C5 78.51(15) . 2_575 ?
O36 K2 C6 150.15(15) . 2_575 ?
O6W K2 C6 66.63(17) 2_575 2_575 ?
O6 K2 C6 42.86(13) 2_575 2_575 ?
O14W K2 C6 132.35(16) 2_575 2_575 ?
O23 K2 C6 81.91(14) . 2_575 ?
O29 K2 C6 100.41(14) . 2_575 ?
O30 K2 C6 62.65(14) . 2_575 ?
C37 K2 C6 77.76(16) . 2_575 ?
C5 K2 C6 25.42(14) 2_575 2_575 ?
O36 K2 La3 53.65(11) . . ?
O6W K2 La3 103.25(11) 2_575 . ?
O6 K2 La3 142.34(10) 2_575 . ?
O14W K2 La3 104.98(12) 2_575 . ?
O23 K2 La3 35.41(8) . . ?
O29 K2 La3 35.57(8) . . ?
O30 K2 La3 73.54(8) . . ?
C37 K2 La3 51.17(11) . . ?
C5 K2 La3 125.26(11) 2_575 . ?
C6 K2 La3 111.46(11) 2_575 . ?
O36 K2 K1 36.77(10) . . ?
O6W K2 K1 121.73(13) 2_575 . ?
O6 K2 K1 132.23(10) 2_575 . ?
O14W K2 K1 42.52(12) 2_575 . ?
O23 K2 K1 100.61(9) . . ?
O29 K2 K1 74.62(8) . . ?
O30 K2 K1 110.12(9) . . ?
C37 K2 K1 96.68(11) . . ?
C5 K2 K1 147.73(11) 2_575 . ?
C6 K2 K1 171.62(12) 2_575 . ?
La3 K2 K1 68.52(3) . . ?
K7 O13W K1 110.8(3) 1_465 2_575 ?
K8A O18W K8B 11.99(12) 1_455 1_455 ?
C45 O34 K7 144.6(8) . 2_665 ?
O33 C45 O34 124.4(9) . . ?
O33 C45 C46 121.0(8) . . ?
O34 C45 C46 113.4(10) . . ?
C29 O21 La4 125.4(4) . . ?
C29 O21 La3 123.2(4) . . ?
La4 O21 La3 111.36(15) . . ?
O25 La3 O23 136.47(14) . . ?
O25 La3 O29 125.00(14) . . ?
O23 La3 O29 67.54(13) . . ?
O25 La3 O27 98.50(14) . . ?
O23 La3 O27 124.99(14) . . ?
O29 La3 O27 80.56(13) . . ?
O25 La3 O35 120.88(14) . . ?
O23 La3 O35 77.32(14) . . ?
O29 La3 O35 111.88(13) . . ?
O27 La3 O35 74.70(14) . . ?
O25 La3 O21 68.80(13) . . ?
O23 La3 O21 92.73(13) . . ?
O29 La3 O21 160.26(12) . . ?
O27 La3 O21 113.23(14) . . ?
O35 La3 O21 61.72(13) . . ?
O25 La3 N8 71.77(14) . . ?
O23 La3 N8 82.90(14) . . ?
O29 La3 N8 63.16(14) . . ?
O27 La3 N8 121.27(15) . . ?
O35 La3 N8 159.77(14) . . ?
O21 La3 N8 115.65(14) . . ?
O25 La3 N7 75.83(13) . . ?
O23 La3 N7 61.16(13) . . ?
O29 La3 N7 107.98(13) . . ?
O27 La3 N7 171.38(14) . . ?
O35 La3 N7 102.43(14) . . ?
O21 La3 N7 58.84(14) . . ?
N8 La3 N7 63.56(15) . . ?
O25 La3 N9 63.38(14) . . ?
O23 La3 N9 133.66(14) . . ?
O29 La3 N9 69.06(13) . . ?
O27 La3 N9 60.97(15) . . ?
O35 La3 N9 135.13(15) . . ?
O21 La3 N9 129.46(13) . . ?
N8 La3 N9 63.45(14) . . ?
N7 La3 N9 120.37(15) . . ?
O25 La3 K2 166.04(10) . . ?
O23 La3 K2 41.65(10) . . ?
O29 La3 K2 41.94(10) . . ?
O27 La3 K2 84.85(10) . . ?
O35 La3 K2 73.08(9) . . ?
O21 La3 K2 122.41(9) . . ?
N8 La3 K2 94.85(10) . . ?
N7 La3 K2 102.21(10) . . ?
N9 La3 K2 107.51(10) . . ?
O22 C29 O21 125.0(6) . . ?
O22 C29 C30 117.6(6) . . ?
O21 C29 C30 117.3(5) . . ?
O22 C29 K4 68.6(3) . 2_565 ?
O21 C29 K4 90.7(3) . 2_565 ?
C30 C29 K4 111.0(4) . 2_565 ?
C33 O25 La3 129.1(4) . . ?
C33 O25 K4 88.1(3) . 2_565 ?
La3 O25 K4 129.01(17) . 2_565 ?
C37 O29 La3 120.5(4) . . ?
C37 O29 K2 93.8(3) . . ?
La3 O29 K2 102.50(14) . . ?
C42 N8 C38 109.8(5) . . ?
C42 N8 C40 107.8(5) . . ?
C38 N8 C40 110.3(4) . . ?
C42 N8 La3 112.7(3) . . ?
C38 N8 La3 105.4(3) . . ?
C40 N8 La3 110.8(4) . . ?
C39 N7 C32 108.8(5) . . ?
C39 N7 C30 110.6(5) . . ?
C32 N7 C30 108.5(5) . . ?
C39 N7 La3 114.1(3) . . ?
C32 N7 La3 105.8(3) . . ?
C30 N7 La3 108.9(3) . . ?
C31 O23 La3 126.8(4) . . ?
C31 O23 K2 129.0(4) . . ?
La3 O23 K2 102.94(14) . . ?
C35 O27 La3 129.0(4) . . ?
C35 O27 K1 96.6(4) . . ?
La3 O27 K1 122.55(16) . . ?
C36 N9 C41 110.1(5) . . ?
C36 N9 C34 109.4(5) . . ?
C41 N9 C34 110.2(5) . . ?
C36 N9 La3 109.8(4) . . ?
C41 N9 La3 111.2(3) . . ?
C34 N9 La3 106.1(3) . . ?
N9 C41 C42 111.3(5) . . ?
N9 C36 C35 111.5(5) . . ?
N9 C34 C33 114.6(5) . . ?
N9 C34 K5 171.4(4) . 2_565 ?
C33 C34 K5 73.9(3) . 2_565 ?
N8 C42 C41 114.2(5) . . ?
N8 C40 C39 113.2(5) . . ?
N8 C38 C37 116.0(5) . . ?
N7 C39 C40 112.7(5) . . ?
N7 C32 C31 112.2(5) . . ?
N7 C30 C29 112.5(5) . . ?
O28 C35 O27 125.0(7) . . ?
O28 C35 C36 119.4(6) . . ?
O27 C35 C36 115.6(5) . . ?
O28 C35 K1 85.1(4) . . ?
O27 C35 K1 61.0(3) . . ?
C36 C35 K1 127.3(4) . . ?
O36 K1 O2 134.97(15) . 1_554 ?
O36 K1 O13W 125.2(3) . 2_575 ?
O2 K1 O13W 88.5(3) 1_554 2_575 ?
O36 K1 O20 83.17(15) . 1_554 ?
O2 K1 O20 113.97(15) 1_554 1_554 ?
O13W K1 O20 111.3(3) 2_575 1_554 ?
O36 K1 O14W 72.67(13) . 2_575 ?
O2 K1 O14W 73.68(14) 1_554 2_575 ?
O13W K1 O14W 161.5(3) 2_575 2_575 ?
O20 K1 O14W 72.74(16) 1_554 2_575 ?
O36 K1 O27 69.32(13) . . ?
O2 K1 O27 94.62(14) 1_554 . ?
O13W K1 O27 77.2(3) 2_575 . ?
O20 K1 O27 149.86(14) 1_554 . ?
O14W K1 O27 108.74(14) 2_575 . ?
O36 K1 O19 113.44(13) . 1_554 ?
O2 K1 O19 70.08(13) 1_554 1_554 ?
O13W K1 O19 112.1(3) 2_575 1_554 ?
O20 K1 O19 43.91(13) 1_554 1_554 ?
O14W K1 O19 57.44(13) 2_575 1_554 ?
O27 K1 O19 161.23(14) . 1_554 ?
O36 K1 C23 103.39(15) . 1_554 ?
O2 K1 C23 92.12(16) 1_554 1_554 ?
O13W K1 C23 106.5(3) 2_575 1_554 ?
O20 K1 C23 22.68(14) 1_554 1_554 ?
O14W K1 C23 69.92(15) 2_575 1_554 ?
O27 K1 C23 172.42(15) . 1_554 ?
O19 K1 C23 23.31(14) 1_554 1_554 ?
O36 K1 C35 90.68(15) . . ?
O2 K1 C35 74.26(15) 1_554 . ?
O13W K1 C35 67.9(3) 2_575 . ?
O20 K1 C35 171.77(16) 1_554 . ?
O14W K1 C35 110.69(16) 2_575 . ?
O27 K1 C35 22.44(13) . . ?
O19 K1 C35 144.30(15) 1_554 . ?
C23 K1 C35 165.13(16) 1_554 . ?
O36 K1 C47 17.83(13) . . ?
O2 K1 C47 148.57(16) 1_554 . ?
O13W K1 C47 107.9(3) 2_575 . ?
O20 K1 C47 85.40(15) 1_554 . ?
O14W K1 C47 90.26(14) 2_575 . ?
O27 K1 C47 64.64(14) . . ?
O19 K1 C47 123.69(14) 1_554 . ?
C23 K1 C47 107.79(16) 1_554 . ?
C35 K1 C47 87.08(16) . . ?
O36 K1 K2 35.58(9) . . ?
O2 K1 K2 102.07(11) 1_554 . ?
O13W K1 K2 155.8(3) 2_575 . ?
O20 K1 K2 84.43(12) 1_554 . ?
O14W K1 K2 39.09(9) 2_575 . ?
O27 K1 K2 80.27(9) . . ?
O19 K1 K2 92.06(9) 1_554 . ?
C23 K1 K2 94.95(11) 1_554 . ?
C35 K1 K2 93.77(11) . . ?
C47 K1 K2 53.33(11) . . ?
O36 K1 K7 120.41(11) . 2_665 ?
O2 K1 K7 104.17(11) 1_554 2_665 ?
O13W K1 K7 33.4(2) 2_575 2_665 ?
O20 K1 K7 78.00(13) 1_554 2_665 ?
O14W K1 K7 146.23(12) 2_575 2_665 ?
O27 K1 K7 105.03(10) . 2_665 ?
O19 K1 K7 89.68(10) 1_554 2_665 ?
C23 K1 K7 76.56(12) 1_554 2_665 ?
C35 K1 K7 100.63(12) . 2_665 ?
C47 K1 K7 103.98(12) . 2_665 ?
K2 K1 K7 152.64(6) . 2_665 ?
O26 C33 O25 123.2(6) . . ?
O26 C33 C34 118.5(5) . . ?
O25 C33 C34 118.2(5) . . ?
O26 C33 K4 69.0(3) . 2_565 ?
O25 C33 K4 68.7(3) . 2_565 ?
C34 C33 K4 137.0(4) . 2_565 ?
O26 C33 K5 46.6(3) . 2_565 ?
O25 C33 K5 145.6(4) . 2_565 ?
C34 C33 K5 80.6(3) . 2_565 ?
K4 C33 K5 78.11(13) 2_565 2_565 ?
C33 O26 K5 113.6(4) . 2_565 ?
C33 O26 K4 88.3(4) . 2_565 ?
K5 O26 K4 93.83(14) 2_565 2_565 ?
O24 C31 O23 124.8(6) . . ?
O24 C31 C32 118.0(5) . . ?
O23 C31 C32 117.1(5) . . ?
O30 C37 O29 124.0(6) . . ?
O30 C37 C38 116.3(5) . . ?
O29 C37 C38 119.7(5) . . ?
O30 C37 K2 72.3(3) . . ?
O29 C37 K2 63.2(3) . . ?
C38 C37 K2 141.8(4) . . ?
C29 O22 K6 122.9(4) . . ?
C29 O22 K4 89.6(4) . 2_565 ?
K6 O22 K4 138.71(17) . 2_565 ?
C37 O30 K3 143.6(4) . 2_575 ?
C37 O30 K2 85.3(4) . . ?
K3 O30 K2 94.81(13) 2_575 . ?
O12 K5 O26 163.16(15) . 2_565 ?
O12 K5 O12W 95.95(18) . . ?
O26 K5 O12W 93.36(18) 2_565 . ?
O12 K5 O3 74.18(14) . . ?
O26 K5 O3 121.99(14) 2_565 . ?
O12W K5 O3 74.60(16) . . ?
O12 K5 O4W 81.14(15) . . ?
O26 K5 O4W 86.81(15) 2_565 . ?
O12W K5 O4W 167.77(19) . . ?
O3 K5 O4W 115.55(16) . . ?
O12 K5 O9 73.96(13) . . ?
O26 K5 O9 109.28(14) 2_565 . ?
O12W K5 O9 133.01(16) . . ?
O3 K5 O9 58.43(13) . . ?
O4W K5 O9 57.74(14) . . ?
O12 K5 O10 115.20(14) . . ?
O26 K5 O10 68.48(13) 2_565 . ?
O12W K5 O10 128.54(17) . . ?
O3 K5 O10 76.01(13) . . ?
O4W K5 O10 62.72(15) . . ?
O9 K5 O10 41.50(11) . . ?
O12 K5 C9 95.73(15) . . ?
O26 K5 C9 89.96(15) 2_565 . ?
O12W K5 C9 126.39(18) . . ?
O3 K5 C9 58.97(15) . . ?
O4W K5 C9 65.82(17) . . ?
O9 K5 C9 22.45(12) . . ?
O10 K5 C9 21.81(12) . . ?
O12 K5 C33 171.52(16) . 2_565 ?
O26 K5 C33 19.83(14) 2_565 2_565 ?
O12W K5 C33 90.45(18) . 2_565 ?
O3 K5 C33 102.33(14) . 2_565 ?
O4W K5 C33 93.72(15) . 2_565 ?
O9 K5 C33 97.59(14) . 2_565 ?
O10 K5 C33 56.31(13) . 2_565 ?
C9 K5 C33 75.95(15) . 2_565 ?
O12 K5 C34 153.56(15) . 2_565 ?
O26 K5 C34 43.20(14) 2_565 2_565 ?
O12W K5 C34 73.26(19) . 2_565 ?
O3 K5 C34 79.65(14) . 2_565 ?
O4W K5 C34 114.17(16) . 2_565 ?
O9 K5 C34 95.51(15) . 2_565 ?
O10 K5 C34 60.51(14) . 2_565 ?
C9 K5 C34 73.42(16) . 2_565 ?
C33 K5 C34 25.49(14) 2_565 2_565 ?
O12 K5 C15 15.42(14) . . ?
O26 K5 C15 170.76(16) 2_565 . ?
O12W K5 C15 81.80(19) . . ?
O3 K5 C15 64.42(14) . . ?
O4W K5 C15 96.26(15) . . ?
O9 K5 C15 79.61(14) . . ?
O10 K5 C15 120.65(14) . . ?
C9 K5 C15 99.25(15) . . ?
C33 K5 C15 165.99(16) 2_565 . ?
C34 K5 C15 140.63(15) 2_565 . ?
O12 K5 K4 124.89(11) . . ?
O26 K5 K4 46.27(10) 2_565 . ?
O12W K5 K4 138.98(16) . . ?
O3 K5 K4 116.76(11) . . ?
O4W K5 K4 44.40(11) . . ?
O9 K5 K4 70.17(8) . . ?
O10 K5 K4 40.74(8) . . ?
C9 K5 K4 59.44(11) . . ?
C33 K5 K4 49.38(11) 2_565 . ?
C34 K5 K4 70.81(11) 2_565 . ?
C15 K5 K4 139.21(12) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.228
_refine_diff_density_min         -1.587
_refine_diff_density_rms         0.159
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1413292'
_audit_update_record             
;
2015-07-16 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            LaDTPAHPO3
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H51 K6 La2 N6 Na0 O30 P'
_chemical_formula_weight         1495.14

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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                   9.7219(5)
_cell_length_b                   9.7808(4)
_cell_length_c                   30.3995(9)
_cell_angle_alpha                81.296(3)
_cell_angle_beta                 83.677(3)
_cell_angle_gamma                65.438(4)
_cell_volume                     2595.19(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_absorpt_coefficient_mu    2.232
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_T_max  0.8077
_exptl_absorpt_process_details   ?

_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            21130
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         26.50
_reflns_number_total             10740
_reflns_number_gt                8931
_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)+(0.0455P)²+23.2440P] 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         10740
_refine_ls_number_parameters     737
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1321
_refine_ls_wR_factor_gt          0.1248
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.86256(4) 0.38391(4) 0.142716(12) 0.01589(10) Uani 1 1 d . . .
P1 P 1.0411(2) 0.2152(2) 0.25045(6) 0.0309(5) Uani 1 1 d . . .
O1 O 1.0138(5) 0.1022(5) 0.13837(14) 0.0191(9) Uani 1 1 d . . .
O11 O 1.2012(7) 0.0868(5) 0.35403(17) 0.0370(13) Uani 1 1 d . . .
O19 O 0.8773(5) 0.6347(5) 0.32735(14) 0.0211(10) Uani 1 1 d . . .
O13 O 0.8069(5) 0.3597(5) 0.34685(16) 0.0256(11) Uani 1 1 d . . .
N1 N 0.7830(6) 0.2418(6) 0.08434(17) 0.0163(11) Uani 1 1 d . . .
O3 O 0.6400(5) 0.3193(5) 0.16751(15) 0.0224(10) Uani 1 1 d . . .
O2 O 1.1571(5) -0.0610(5) 0.09145(16) 0.0250(10) Uani 1 1 d . . .
O16 O 1.2880(6) 0.6728(6) 0.27775(15) 0.0279(11) Uani 1 1 d . . .
O17 O 1.2376(5) 0.2823(5) 0.41398(15) 0.0220(10) Uani 1 1 d . . .
C26 C 0.9310(8) 0.5796(7) 0.4445(2) 0.0205(13) Uani 1 1 d . . .
H26A H 1.0091 0.4924 0.4613 0.025 Uiso 1 1 calc R . .
H26B H 0.8561 0.6402 0.4664 0.025 Uiso 1 1 calc R . .
O4 O 0.5020(6) 0.1887(7) 0.16619(17) 0.0350(13) Uani 1 1 d . . .
C1 C 1.0412(7) 0.0486(7) 0.1008(2) 0.0169(13) Uani 1 1 d . . .
N6 N 0.8532(6) 0.5216(6) 0.41708(17) 0.0174(11) Uani 1 1 d . . .
O9 O 0.6746(5) 0.6151(5) 0.17594(17) 0.0267(11) Uani 1 1 d . . .
C21 C 1.2886(7) 0.3568(7) 0.4330(2) 0.0174(13) Uani 1 1 d . . .
O20 O 0.6992(7) 0.8590(6) 0.34041(18) 0.0410(14) Uani 1 1 d . . .
C15 C 1.2293(8) -0.0018(7) 0.3895(2) 0.0243(15) Uani 1 1 d . . .
O12 O 1.3459(6) -0.1205(5) 0.39523(17) 0.0305(12) Uani 1 1 d . . .
O18 O 1.3579(6) 0.3065(6) 0.46819(16) 0.0308(12) Uani 1 1 d . . .
N3 N 0.6139(6) 0.5721(6) 0.09286(19) 0.0220(12) Uani 1 1 d . . .
O10 O 0.4522(6) 0.8128(5) 0.1804(2) 0.0349(13) Uani 1 1 d . . .
N4 N 1.1294(6) 0.5921(6) 0.38642(17) 0.0169(11) Uani 1 1 d . . .
O15 O 1.2367(7) 0.4768(6) 0.30863(17) 0.0370(13) Uani 1 1 d . . .
O22 O 1.0563(6) 0.3321(6) 0.27548(16) 0.0341(13) Uani 1 1 d . . .
O7 O 1.0608(5) 0.3444(5) 0.07998(17) 0.0268(11) Uani 1 1 d . . .
C24 C 0.7248(8) 0.6508(7) 0.3954(2) 0.0216(14) Uani 1 1 d . . .
H24A H 0.6784 0.7293 0.4160 0.026 Uiso 1 1 calc R . .
H24B H 0.6470 0.6152 0.3902 0.026 Uiso 1 1 calc R . .
O8 O 1.2385(6) 0.4134(6) 0.0438(2) 0.0370(13) Uani 1 1 d . . .
C23 C 0.7700(8) 0.7216(7) 0.3514(2) 0.0210(14) Uani 1 1 d . . .
O23 O 1.1870(7) 0.1215(6) 0.22658(18) 0.0387(14) Uani 1 1 d . . .
N2 N 0.8865(6) 0.6468(6) 0.0963(2) 0.0225(12) Uani 1 1 d . . .
C25 C 1.0058(8) 0.6762(7) 0.4174(2) 0.0214(14) Uani 1 1 d . . .
H25A H 0.9282 0.7625 0.4001 0.026 Uiso 1 1 calc R . .
H25B H 1.0465 0.7178 0.4380 0.026 Uiso 1 1 calc R . .
C20 C 1.1525(8) 0.6935(7) 0.3479(2) 0.0212(14) Uani 1 1 d . . .
H20A H 1.2138 0.7435 0.3566 0.025 Uiso 1 1 calc R . .
H20B H 1.0531 0.7733 0.3391 0.025 Uiso 1 1 calc R . .
C3 C 0.6040(8) 0.2291(7) 0.1507(2) 0.0213(14) Uani 1 1 d . . .
O5 O 1.0697(7) 0.4547(6) 0.1622(2) 0.0465(16) Uani 1 1 d . . .
O6 O 1.1520(9) 0.6255(8) 0.1737(2) 0.060(2) Uani 1 1 d . . .
C17 C 0.7623(8) 0.2612(8) 0.3679(2) 0.0261(15) Uani 1 1 d . . .
C4 C 0.6954(8) 0.1606(7) 0.1095(2) 0.0210(14) Uani 1 1 d . . .
H4A H 0.7664 0.0554 0.1188 0.025 Uiso 1 1 calc R . .
H4B H 0.6250 0.1558 0.0892 0.025 Uiso 1 1 calc R . .
C7 C 1.1092(8) 0.4419(7) 0.0616(2) 0.0221(14) Uani 1 1 d . . .
O21 O 0.9048(7) 0.2902(6) 0.22130(17) 0.0405(14) Uani 1 1 d . . .
N5 N 0.9795(6) 0.1828(6) 0.41800(18) 0.0209(12) Uani 1 1 d . . .
O14 O 0.6394(7) 0.2571(8) 0.3632(2) 0.0514(17) Uani 1 1 d . . .
C2 C 0.9242(7) 0.1305(7) 0.0654(2) 0.0183(13) Uani 1 1 d . . .
H2A H 0.9670 0.1828 0.0410 0.022 Uiso 1 1 calc R . .
H2B H 0.9015 0.0553 0.0527 0.022 Uiso 1 1 calc R . .
C19 C 1.2324(8) 0.6075(8) 0.3080(2) 0.0227(14) Uani 1 1 d . . .
C12 C 0.5634(8) 0.4847(7) 0.0671(2) 0.0250(15) Uani 1 1 d . . .
H12A H 0.5035 0.5534 0.0423 0.030 Uiso 1 1 calc R . .
H12B H 0.4967 0.4452 0.0868 0.030 Uiso 1 1 calc R . .
C16 C 1.1169(8) 0.0445(7) 0.4291(2) 0.0238(15) Uani 1 1 d . . .
H16A H 1.0866 -0.0396 0.4408 0.029 Uiso 1 1 calc R . .
H16B H 1.1673 0.0617 0.4530 0.029 Uiso 1 1 calc R . .
C6 C 0.9418(9) 0.7082(8) 0.1286(3) 0.0345(18) Uani 1 1 d . . .
H6A H 0.8555 0.7646 0.1485 0.041 Uiso 1 1 calc R . .
H6B H 0.9814 0.7808 0.1122 0.041 Uiso 1 1 calc R . .
C10 C 0.4892(8) 0.6551(8) 0.1241(2) 0.0257(15) Uani 1 1 d . . .
H10A H 0.4335 0.5914 0.1359 0.031 Uiso 1 1 calc R . .
H10B H 0.4177 0.7484 0.1075 0.031 Uiso 1 1 calc R . .
C11 C 0.6943(8) 0.3545(7) 0.0486(2) 0.0239(15) Uani 1 1 d . . .
H11A H 0.6551 0.3044 0.0302 0.029 Uiso 1 1 calc R . .
H11B H 0.7614 0.3937 0.0290 0.029 Uiso 1 1 calc R . .
C5 C 1.0654(10) 0.5876(9) 0.1569(2) 0.0325(17) Uani 1 1 d . . .
C18 C 0.8699(8) 0.1391(8) 0.4000(3) 0.0268(15) Uani 1 1 d . . .
H18A H 0.8095 0.1110 0.4252 0.032 Uiso 1 1 calc R . .
H18B H 0.9270 0.0481 0.3845 0.032 Uiso 1 1 calc R . .
C22 C 1.2734(7) 0.5099(7) 0.4093(2) 0.0201(13) Uani 1 1 d . . .
H22A H 1.2791 0.5722 0.4313 0.024 Uiso 1 1 calc R . .
H22B H 1.3593 0.4957 0.3871 0.024 Uiso 1 1 calc R . .
C28 C 0.7944(8) 0.4203(7) 0.4473(2) 0.0230(14) Uani 1 1 d . . .
H28A H 0.7114 0.4130 0.4330 0.028 Uiso 1 1 calc R . .
H28B H 0.7520 0.4656 0.4754 0.028 Uiso 1 1 calc R . .
C9 C 0.5433(8) 0.6980(7) 0.1630(2) 0.0244(15) Uani 1 1 d . . .
C13 C 0.7372(8) 0.7580(7) 0.0804(3) 0.0272(16) Uani 1 1 d . . .
H13A H 0.7525 0.8349 0.0576 0.033 Uiso 1 1 calc R . .
H13B H 0.6745 0.8105 0.1056 0.033 Uiso 1 1 calc R . .
C14 C 0.6542(8) 0.6825(8) 0.0606(3) 0.0296(16) Uani 1 1 d . . .
H14A H 0.5602 0.7619 0.0480 0.035 Uiso 1 1 calc R . .
H14B H 0.7184 0.6292 0.0356 0.035 Uiso 1 1 calc R . .
C27 C 0.9165(8) 0.2620(7) 0.4581(2) 0.0245(15) Uani 1 1 d . . .
H27A H 0.9994 0.2693 0.4725 0.029 Uiso 1 1 calc R . .
H27B H 0.8731 0.2018 0.4796 0.029 Uiso 1 1 calc R . .
C8 C 0.9973(8) 0.6081(8) 0.0579(2) 0.0284(16) Uani 1 1 d . . .
H8A H 1.0548 0.6724 0.0550 0.034 Uiso 1 1 calc R . .
H8B H 0.9417 0.6320 0.0304 0.034 Uiso 1 1 calc R . .
La2 La 1.05831(4) 0.37122(4) 0.351969(11) 0.01498(10) Uani 1 1 d . . .
K1 K 0.30006(16) 0.11136(17) 0.13671(5) 0.0237(3) Uani 1 1 d . . .
K2 K 0.52350(17) 0.05785(16) 0.39542(6) 0.0283(3) Uani 1 1 d . . .
K3 K 1.14960(18) 0.86625(17) 0.20552(5) 0.0269(3) Uani 1 1 d . . .
K4 K 0.3028(3) 0.3655(3) 0.22653(7) 0.0683(8) Uani 1 1 d . . .
K5A K 0.8304(4) 0.6160(3) 0.24311(9) 0.0266(7) Uani 0.50 1 d P . .
K5B K 0.7279(4) 0.5335(4) 0.27003(10) 0.0321(7) Uani 0.50 1 d P . .
K6A K 1.4071(4) -0.0867(3) 0.29481(11) 0.0266(7) Uani 0.50 1 d P . .
O1W O 1.4285(6) 0.1200(5) 0.04843(16) 0.0260(11) Uani 1 1 d D . .
O2W O 1.3033(6) -0.0382(6) 0.00825(17) 0.0296(11) Uani 1 1 d D . .
O3W O 1.6215(6) 0.2067(7) 0.51293(19) 0.0393(13) Uani 1 1 d D . .
O4W O 0.6759(7) -0.0612(6) 0.47329(18) 0.0361(13) Uani 1 1 d D . .
H1 H 1.004(9) 0.127(9) 0.281(3) 0.04(2) Uiso 1 1 d . . .
K6B K 1.5002(7) -0.0138(6) 0.2463(2) 0.0360(13) Uani 0.30 1 d P . .
K6C K 0.6132(11) 0.9079(10) 0.2216(3) 0.042(2) Uani 0.20 1 d P . .
H1WA H 1.502(6) 0.109(8) 0.030(2) 0.050 Uiso 1 1 d D . .
H4WA H 0.672(11) 0.005(7) 0.489(2) 0.050 Uiso 1 1 d D . .
H2WA H 1.244(8) -0.059(10) 0.0282(18) 0.050 Uiso 1 1 d D . .
H1WB H 1.364(7) 0.212(3) 0.046(3) 0.050 Uiso 1 1 d D . .
H3WA H 1.619(8) 0.210(10) 0.5408(7) 0.050 Uiso 1 1 d D . .
H2WB H 1.344(9) 0.011(9) 0.018(2) 0.050 Uiso 1 1 d D . .
H3WB H 1.534(4) 0.262(9) 0.503(2) 0.050 Uiso 1 1 d D . .
H4WB H 0.652(11) -0.129(8) 0.493(3) 0.050 Uiso 1 1 d D . .
O7WA O 0.5937(11) 0.5994(11) 0.2963(4) 0.030(2) Uani 0.50 1 d PD . .
O7WB O 1.4823(13) -0.2408(12) 0.3087(4) 0.037(3) Uani 0.50 1 d PD . .
O6WA O 0.5275(15) 1.4120(15) 0.2529(4) 0.052(3) Uani 0.50 1 d P . .
H7WA H 0.512(6) 0.586(11) 0.298(3) 0.063 Uiso 1 1 d D . .
H7WB H 1.426(12) -0.148(4) 0.301(4) 0.063 Uiso 1 1 d D . .
O6WB O 0.467(2) 1.1747(16) 0.3048(5) 0.083(6) Uani 0.50 1 d P . .
O5W O 0.6791(16) 1.158(2) 0.2703(4) 0.186(8) Uani 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
La1 O21 2.440(5) . ?
La1 O3 2.506(5) . ?
La1 O7 2.509(5) . ?
La1 O9 2.514(5) . ?
La1 O5 2.536(5) . ?
La1 O1 2.544(4) . ?
La1 N1 2.761(5) . ?
La1 N3 2.792(5) . ?
La1 N2 2.825(5) . ?
La1 K1 3.9725(15) 1_655 ?
La1 K5A 3.982(3) . ?
La1 K5B 4.224(3) . ?
P1 O23 1.508(6) . ?
P1 O21 1.527(5) . ?
P1 O22 1.529(5) . ?
P1 K4 3.397(4) 1_655 ?
P1 K5B 3.406(4) . ?
P1 K3 3.568(2) 1_545 ?
P1 K5A 3.574(4) . ?
P1 K6A 3.784(4) . ?
O1 C1 1.283(7) . ?
O1 K3 2.806(4) 1_545 ?
O1 K1 2.816(5) 1_655 ?
O11 C15 1.254(8) . ?
O11 La2 2.535(5) . ?
O11 K6A 2.726(6) . ?
O11 K2 3.392(6) 1_655 ?
O19 C23 1.276(8) . ?
O19 La2 2.497(4) . ?
O19 K5A 2.696(5) . ?
O19 K5B 2.898(6) . ?
O13 C17 1.275(8) . ?
O13 La2 2.516(5) . ?
O13 K5B 2.654(6) . ?
N1 C2 1.475(8) . ?
N1 C4 1.475(8) . ?
N1 C11 1.482(8) . ?
O3 C3 1.263(8) . ?
O2 C1 1.232(8) . ?
O2 K1 3.120(5) 1_655 ?
O16 C19 1.244(8) . ?
O16 K3 2.736(5) . ?
O16 K6A 3.148(6) 1_565 ?
O17 C21 1.266(8) . ?
O17 La2 2.513(4) . ?
O17 K2 2.796(5) 1_655 ?
C26 N6 1.492(8) . ?
C26 C25 1.518(9) . ?
O4 C3 1.235(8) . ?
O4 K1 2.657(5) . ?
O4 K4 2.738(6) . ?
O4 K6C 2.843(11) 1_545 ?
O4 K6B 2.901(8) 1_455 ?
C1 C2 1.531(8) . ?
C1 K1 3.160(6) 1_655 ?
C1 K3 3.446(6) 1_545 ?
N6 C24 1.486(8) . ?
N6 C28 1.495(8) . ?
N6 La2 2.762(5) . ?
O9 C9 1.263(8) . ?
O9 K5A 2.676(6) . ?
O9 K5B 2.895(6) . ?
O9 K6C 3.175(10) . ?
C21 O18 1.250(8) . ?
C21 C22 1.516(9) . ?
C21 K2 3.155(6) 1_655 ?
O20 C23 1.240(8) . ?
O20 K2 2.663(5) 1_565 ?
O20 K6A 3.108(7) 1_465 ?
O20 K6B 3.407(8) 1_465 ?
C15 O12 1.246(8) . ?
C15 C16 1.519(10) . ?
C15 K2 3.176(7) 1_655 ?
C15 K6A 3.225(8) . ?
O12 K2 2.921(5) 1_655 ?
O12 K6A 3.040(6) . ?
O18 K2 3.315(5) 1_655 ?
N3 C10 1.480(9) . ?
N3 C12 1.490(9) . ?
N3 C14 1.494(9) . ?
O10 C9 1.255(8) . ?
O10 K6C 2.622(10) . ?
O10 K3 2.803(5) 1_455 ?
O10 K1 2.855(5) 1_565 ?
O10 K6B 3.000(8) 1_465 ?
N4 C25 1.473(8) . ?
N4 C20 1.477(8) . ?
N4 C22 1.483(8) . ?
N4 La2 2.886(5) . ?
O15 C19 1.259(8) . ?
O15 La2 2.526(5) . ?
O15 K4 2.778(5) 1_655 ?
O22 La2 2.416(5) . ?
O22 K4 2.789(7) 1_655 ?
O22 K5A 2.843(6) . ?
O22 K5B 2.982(6) . ?
O7 C7 1.264(8) . ?
O7 K1 2.977(5) 1_655 ?
C24 C23 1.519(9) . ?
O8 C7 1.247(8) . ?
C23 K5B 3.449(7) . ?
C23 K5A 3.514(7) . ?
C23 K2 3.525(7) 1_565 ?
O23 K1 2.831(6) 1_655 ?
O23 K3 2.840(5) 1_545 ?
O23 K6B 2.863(9) . ?
O23 K6A 3.017(6) . ?
O23 K4 3.032(6) 1_655 ?
N2 C6 1.475(9) . ?
N2 C8 1.479(9) . ?
N2 C13 1.485(8) . ?
C20 C19 1.529(9) . ?
C3 C4 1.523(9) . ?
C3 K4 3.444(7) . ?
C3 K6C 3.504(11) 1_545 ?
O5 C5 1.268(9) . ?
O5 K4 2.921(6) 1_655 ?
O5 K5A 3.288(8) . ?
O5 K1 3.324(7) 1_655 ?
O6 C5 1.233(9) . ?
O6 K3 2.668(6) . ?
O6 K4 2.716(7) 1_655 ?
C17 O14 1.236(9) . ?
C17 C18 1.519(9) . ?
C7 C8 1.530(9) . ?
O21 K5B 2.815(6) . ?
O21 K5A 3.120(6) . ?
N5 C16 1.479(8) . ?
N5 C27 1.480(9) . ?
N5 C18 1.482(8) . ?
N5 La2 2.780(5) . ?
O14 K2 2.651(6) . ?
C19 K4 3.502(7) 1_655 ?
C12 C11 1.508(9) . ?
C6 C5 1.523(11) . ?
C10 C9 1.524(10) . ?
C5 K4 3.168(8) 1_655 ?
C5 K5A 3.246(9) . ?
C28 C27 1.522(9) . ?
C9 K6C 3.222(11) . ?
C13 C14 1.515(10) . ?
La2 K5B 3.920(3) . ?
La2 K5A 4.050(3) . ?
La2 K4 4.260(2) 1_655 ?
K1 O1 2.816(5) 1_455 ?
K1 O23 2.831(6) 1_455 ?
K1 O1W 2.837(5) 1_455 ?
K1 O10 2.855(5) 1_545 ?
K1 O7 2.977(5) 1_455 ?
K1 O2 3.120(5) 1_455 ?
K1 C1 3.160(6) 1_455 ?
K1 O5 3.324(7) 1_455 ?
K1 K3 3.604(2) 1_445 ?
K1 K6B 3.822(6) 1_455 ?
K1 K6C 3.877(9) 1_545 ?
K2 O20 2.663(5) 1_545 ?
K2 O4W 2.767(6) . ?
K2 O17 2.796(5) 1_455 ?
K2 O6WB 2.838(13) 1_545 ?
K2 O12 2.921(5) 1_455 ?
K2 C21 3.155(6) 1_455 ?
K2 C15 3.176(7) 1_455 ?
K2 O18 3.315(5) 1_455 ?
K2 O11 3.392(6) 1_455 ?
K2 C23 3.525(7) 1_545 ?
K2 K6A 4.004(4) 1_455 ?
K3 O10 2.803(6) 1_655 ?
K3 O1 2.806(4) 1_565 ?
K3 O23 2.840(6) 1_565 ?
K3 C1 3.446(6) 1_565 ?
K3 P1 3.568(2) 1_565 ?
K3 K1 3.604(2) 1_665 ?
K3 K6A 4.084(4) 1_565 ?
K3 K6B 4.386(6) 1_565 ?
K3 K4 4.452(3) 1_655 ?
K3 K5A 4.650(4) . ?
K4 O6WA 2.635(14) 1_545 ?
K4 O6 2.716(7) 1_455 ?
K4 O15 2.778(5) 1_455 ?
K4 O22 2.789(7) 1_455 ?
K4 O5 2.921(6) 1_455 ?
K4 O6WB 2.950(11) 1_545 ?
K4 O23 3.032(6) 1_455 ?
K4 C5 3.168(8) 1_455 ?
K4 K6B 3.386(6) 1_455 ?
K4 P1 3.397(4) 1_455 ?
K5A K5B 1.613(5) . ?
K5A O7WA 2.710(11) . ?
K5A K6C 2.786(9) . ?
K5A K6B 3.715(7) 1_465 ?
K5B O7WA 1.407(11) . ?
K5B O7WB 2.782(12) 1_465 ?
K5B O6WA 2.796(14) 1_545 ?
K5B K6C 3.486(9) . ?
K6A O7WB 1.394(11) . ?
K6A K6B 1.851(7) . ?
K6A K6C 2.818(12) 1_645 ?
K6A O7WA 2.840(11) 1_645 ?
K6A O6WB 2.910(13) 1_645 ?
K6A O20 3.108(7) 1_645 ?
K6A O16 3.148(6) 1_545 ?
O1W K1 2.837(5) 1_655 ?
K6B K6C 1.286(12) 1_645 ?
K6B O6WB 2.651(17) 1_645 ?
K6B O7WB 2.744(13) . ?
K6B O4 2.901(8) 1_655 ?
K6B O10 3.000(8) 1_645 ?
K6B O5W 3.076(11) 1_645 ?
K6B K4 3.386(6) 1_655 ?
K6B O20 3.407(8) 1_645 ?
K6B K5A 3.715(7) 1_645 ?
K6B K1 3.822(6) 1_655 ?
K6C K6B 1.286(12) 1_465 ?
K6C K6A 2.818(12) 1_465 ?
K6C O4 2.843(11) 1_565 ?
K6C O7WB 3.221(16) 1_465 ?
K6C O5W 3.348(14) . ?
K6C C3 3.504(11) 1_565 ?
K6C K1 3.877(9) 1_565 ?
O7WA O7WB 1.563(15) 1_465 ?
O7WA K6A 2.840(11) 1_465 ?
O7WB O7WA 1.563(15) 1_645 ?
O7WB K5B 2.782(12) 1_645 ?
O7WB K6C 3.221(16) 1_645 ?
O6WA K4 2.635(14) 1_565 ?
O6WA K5B 2.796(14) 1_565 ?
O6WB K6B 2.651(17) 1_465 ?
O6WB K2 2.838(13) 1_565 ?
O6WB K6A 2.910(13) 1_465 ?
O6WB K4 2.950(11) 1_565 ?
O5W K6B 3.076(11) 1_465 ?

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
O21 La1 O3 77.34(18) . . ?
O21 La1 O7 126.76(18) . . ?
O3 La1 O7 139.34(15) . . ?
O21 La1 O9 81.44(17) . . ?
O3 La1 O9 76.21(15) . . ?
O7 La1 O9 133.34(15) . . ?
O21 La1 O5 74.2(2) . . ?
O3 La1 O5 149.04(18) . . ?
O7 La1 O5 69.9(2) . . ?
O9 La1 O5 87.61(19) . . ?
O21 La1 O1 78.98(16) . . ?
O3 La1 O1 86.38(15) . . ?
O7 La1 O1 70.09(15) . . ?
O9 La1 O1 156.21(16) . . ?
O5 La1 O1 99.84(17) . . ?
O21 La1 N1 123.97(18) . . ?
O3 La1 N1 63.96(15) . . ?
O7 La1 N1 75.54(16) . . ?
O9 La1 N1 122.61(15) . . ?
O5 La1 N1 144.7(2) . . ?
O1 La1 N1 60.54(14) . . ?
O21 La1 N3 135.92(18) . . ?
O3 La1 N3 69.76(16) . . ?
O7 La1 N3 97.17(17) . . ?
O9 La1 N3 63.07(16) . . ?
O5 La1 N3 125.72(17) . . ?
O1 La1 N3 125.75(15) . . ?
N1 La1 N3 65.21(15) . . ?
O21 La1 N2 127.09(18) . . ?
O3 La1 N2 132.46(15) . . ?
O7 La1 N2 63.53(15) . . ?
O9 La1 N2 69.82(16) . . ?
O5 La1 N2 61.51(17) . . ?
O1 La1 N2 133.49(15) . . ?
N1 La1 N2 108.94(16) . . ?
N3 La1 N2 65.61(16) . . ?
O21 La1 K1 79.00(14) . 1_655 ?
O3 La1 K1 129.00(11) . 1_655 ?
O7 La1 K1 48.49(12) . 1_655 ?
O9 La1 K1 142.48(11) . 1_655 ?
O5 La1 K1 56.36(15) . 1_655 ?
O1 La1 K1 44.87(11) . 1_655 ?
N1 La1 K1 94.83(11) . 1_655 ?
N3 La1 K1 144.97(12) . 1_655 ?
N2 La1 K1 97.61(11) . 1_655 ?
O21 La1 K5A 51.58(14) . . ?
O3 La1 K5A 96.92(11) . . ?
O7 La1 K5A 123.74(12) . . ?
O9 La1 K5A 41.40(12) . . ?
O5 La1 K5A 55.36(17) . . ?
O1 La1 K5A 127.67(10) . . ?
N1 La1 K5A 159.94(12) . . ?
N3 La1 K5A 103.74(12) . . ?
N2 La1 K5A 78.85(13) . . ?
K1 La1 K5A 102.55(5) 1_655 . ?
O21 La1 K5B 39.65(13) . . ?
O3 La1 K5B 75.68(11) . . ?
O7 La1 K5B 144.60(12) . . ?
O9 La1 K5B 42.00(12) . . ?
O5 La1 K5B 74.68(17) . . ?
O1 La1 K5B 118.17(11) . . ?
N1 La1 K5B 139.63(12) . . ?
N3 La1 K5B 102.48(13) . . ?
N2 La1 K5B 98.49(13) . . ?
K1 La1 K5B 110.59(5) 1_655 . ?
K5A La1 K5B 22.42(7) . . ?
O23 P1 O21 114.7(3) . . ?
O23 P1 O22 112.9(3) . . ?
O21 P1 O22 110.3(3) . . ?
O23 P1 K4 63.2(2) . 1_655 ?
O21 P1 K4 113.9(3) . 1_655 ?
O22 P1 K4 54.0(2) . 1_655 ?
O23 P1 K5B 156.2(3) . . ?
O21 P1 K5B 54.7(2) . . ?
O22 P1 K5B 61.0(2) . . ?
K4 P1 K5B 99.81(9) 1_655 . ?
O23 P1 K3 49.8(2) . 1_545 ?
O21 P1 K3 90.9(2) . 1_545 ?
O22 P1 K3 158.0(2) . 1_545 ?
K4 P1 K3 112.81(7) 1_655 1_545 ?
K5B P1 K3 140.62(9) . 1_545 ?
O23 P1 K5A 130.7(2) . . ?
O21 P1 K5A 60.5(2) . . ?
O22 P1 K5A 50.0(2) . . ?
K4 P1 K5A 74.59(8) 1_655 . ?
K5B P1 K5A 26.58(8) . . ?
K3 P1 K5A 149.83(8) 1_545 . ?
O23 P1 K6A 49.0(2) . . ?
O21 P1 K6A 158.1(2) . . ?
O22 P1 K6A 91.0(2) . . ?
K4 P1 K6A 74.19(8) 1_655 . ?
K5B P1 K6A 146.39(9) . . ?
K3 P1 K6A 67.42(7) 1_545 . ?
K5A P1 K6A 139.91(10) . . ?
C1 O1 La1 120.6(4) . . ?
C1 O1 K3 109.1(4) . 1_545 ?
La1 O1 K3 130.28(17) . 1_545 ?
C1 O1 K1 93.3(4) . 1_655 ?
La1 O1 K1 95.53(14) . 1_655 ?
K3 O1 K1 79.74(12) 1_545 1_655 ?
C15 O11 La2 123.3(4) . . ?
C15 O11 K6A 101.8(4) . . ?
La2 O11 K6A 131.4(2) . . ?
C15 O11 K2 69.4(4) . 1_655 ?
La2 O11 K2 97.44(17) . 1_655 ?
K6A O11 K2 80.97(17) . 1_655 ?
C23 O19 La2 126.0(4) . . ?
C23 O19 K5A 120.1(4) . . ?
La2 O19 K5A 102.44(16) . . ?
C23 O19 K5B 104.7(4) . . ?
La2 O19 K5B 92.93(15) . . ?
K5A O19 K5B 33.27(11) . . ?
C17 O13 La2 126.7(4) . . ?
C17 O13 K5B 131.4(4) . . ?
La2 O13 K5B 98.60(18) . . ?
C2 N1 C4 108.8(5) . . ?
C2 N1 C11 110.5(5) . . ?
C4 N1 C11 111.2(5) . . ?
C2 N1 La1 107.5(3) . . ?
C4 N1 La1 108.7(4) . . ?
C11 N1 La1 110.1(4) . . ?
C3 O3 La1 125.9(4) . . ?
C1 O2 K1 80.5(4) . 1_655 ?
C19 O16 K3 128.1(4) . . ?
C19 O16 K6A 122.8(4) . 1_565 ?
K3 O16 K6A 87.61(14) . 1_565 ?
C21 O17 La2 129.3(4) . . ?
C21 O17 K2 94.3(4) . 1_655 ?
La2 O17 K2 115.38(17) . 1_655 ?
N6 C26 C25 113.8(5) . . ?
C3 O4 K1 138.4(4) . . ?
C3 O4 K4 114.8(4) . . ?
K1 O4 K4 94.73(18) . . ?
C3 O4 K6C 112.3(5) . 1_545 ?
K1 O4 K6C 89.6(2) . 1_545 ?
K4 O4 K6C 99.1(3) . 1_545 ?
C3 O4 K6B 128.1(5) . 1_455 ?
K1 O4 K6B 86.77(18) . 1_455 ?
K4 O4 K6B 73.73(19) . 1_455 ?
K6C O4 K6B 25.8(3) 1_545 1_455 ?
O2 C1 O1 123.9(6) . . ?
O2 C1 C2 118.8(6) . . ?
O1 C1 C2 117.3(5) . . ?
O2 C1 K1 76.9(4) . 1_655 ?
O1 C1 K1 62.8(3) . 1_655 ?
C2 C1 K1 134.6(4) . 1_655 ?
O2 C1 K3 79.0(4) . 1_545 ?
O1 C1 K3 50.3(3) . 1_545 ?
C2 C1 K3 153.1(4) . 1_545 ?
K1 C1 K3 65.95(12) 1_655 1_545 ?
C24 N6 C26 109.6(5) . . ?
C24 N6 C28 109.4(5) . . ?
C26 N6 C28 108.2(5) . . ?
C24 N6 La2 109.0(4) . . ?
C26 N6 La2 108.5(4) . . ?
C28 N6 La2 112.1(4) . . ?
C9 O9 La1 126.3(4) . . ?
C9 O9 K5A 133.5(4) . . ?
La1 O9 K5A 100.18(17) . . ?
C9 O9 K5B 120.6(5) . . ?
La1 O9 K5B 102.45(17) . . ?
K5A O9 K5B 33.37(12) . . ?
C9 O9 K6C 80.7(4) . . ?
La1 O9 K6C 148.4(3) . . ?
K5A O9 K6C 56.09(19) . . ?
K5B O9 K6C 69.9(2) . . ?
O18 C21 O17 123.5(6) . . ?
O18 C21 C22 119.4(6) . . ?
O17 C21 C22 116.9(5) . . ?
O18 C21 K2 86.2(4) . 1_655 ?
O17 C21 K2 62.1(3) . 1_655 ?
C22 C21 K2 120.0(4) . 1_655 ?
C23 O20 K2 125.1(5) . 1_565 ?
C23 O20 K6A 109.7(5) . 1_465 ?
K2 O20 K6A 87.53(17) 1_565 1_465 ?
C23 O20 K6B 120.9(5) . 1_465 ?
K2 O20 K6B 101.77(19) 1_565 1_465 ?
K6A O20 K6B 32.60(14) 1_465 1_465 ?
O12 C15 O11 124.7(7) . . ?
O12 C15 C16 117.9(6) . . ?
O11 C15 C16 117.3(6) . . ?
O12 C15 K2 66.9(4) . 1_655 ?
O11 C15 K2 88.9(5) . 1_655 ?
C16 C15 K2 113.1(4) . 1_655 ?
O12 C15 K6A 70.3(4) . . ?
O11 C15 K6A 55.8(4) . . ?
C16 C15 K6A 168.2(5) . . ?
K2 C15 K6A 77.44(19) 1_655 . ?
C15 O12 K2 90.0(4) . 1_655 ?
C15 O12 K6A 87.0(4) . . ?
K2 O12 K6A 84.39(16) 1_655 . ?
C21 O18 K2 71.7(4) . 1_655 ?
C10 N3 C12 109.7(5) . . ?
C10 N3 C14 109.5(5) . . ?
C12 N3 C14 108.0(5) . . ?
C10 N3 La1 107.9(4) . . ?
C12 N3 La1 111.9(4) . . ?
C14 N3 La1 109.9(4) . . ?
C9 O10 K6C 107.1(5) . . ?
C9 O10 K3 123.8(4) . 1_455 ?
K6C O10 K3 123.2(3) . 1_455 ?
C9 O10 K1 127.3(5) . 1_565 ?
K6C O10 K1 90.0(2) . 1_565 ?
K3 O10 K1 79.12(14) 1_455 1_565 ?
C9 O10 K6B 130.7(5) . 1_465 ?
K6C O10 K6B 25.3(3) . 1_465 ?
K3 O10 K6B 98.1(2) 1_455 1_465 ?
K1 O10 K6B 81.45(16) 1_565 1_465 ?
C25 N4 C20 111.6(5) . . ?
C25 N4 C22 111.0(5) . . ?
C20 N4 C22 109.0(5) . . ?
C25 N4 La2 110.1(4) . . ?
C20 N4 La2 107.3(3) . . ?
C22 N4 La2 107.7(3) . . ?
C19 O15 La2 127.1(5) . . ?
C19 O15 K4 115.1(4) . 1_655 ?
La2 O15 K4 106.78(19) . 1_655 ?
P1 O22 La2 137.6(3) . . ?
P1 O22 K4 99.6(3) . 1_655 ?
La2 O22 K4 109.7(2) . 1_655 ?
P1 O22 K5A 105.7(3) . . ?
La2 O22 K5A 100.40(17) . . ?
K4 O22 K5A 97.24(18) 1_655 . ?
P1 O22 K5B 92.3(3) . . ?
La2 O22 K5B 92.54(17) . . ?
K4 O22 K5B 128.7(2) 1_655 . ?
K5A O22 K5B 32.03(11) . . ?
C7 O7 La1 125.3(4) . . ?
C7 O7 K1 108.3(4) . 1_655 ?
La1 O7 K1 92.38(16) . 1_655 ?
N6 C24 C23 113.7(5) . . ?
O20 C23 O19 123.8(6) . . ?
O20 C23 C24 118.5(6) . . ?
O19 C23 C24 117.6(6) . . ?
O20 C23 K5B 107.3(5) . . ?
O19 C23 K5B 54.4(3) . . ?
C24 C23 K5B 106.1(4) . . ?
O20 C23 K5A 96.1(4) . . ?
O19 C23 K5A 41.6(3) . . ?
C24 C23 K5A 131.6(4) . . ?
K5B C23 K5A 26.77(10) . . ?
O20 C23 K2 38.2(3) . 1_565 ?
O19 C23 K2 158.8(5) . 1_565 ?
C24 C23 K2 81.8(4) . 1_565 ?
K5B C23 K2 131.9(2) . 1_565 ?
K5A C23 K2 131.89(19) . 1_565 ?
P1 O23 K1 135.3(3) . 1_655 ?
P1 O23 K3 106.2(3) . 1_545 ?
K1 O23 K3 78.92(13) 1_655 1_545 ?
P1 O23 K6B 135.3(3) . . ?
K1 O23 K6B 84.3(2) 1_655 . ?
K3 O23 K6B 100.54(19) 1_545 . ?
P1 O23 K6A 108.8(3) . . ?
K1 O23 K6A 115.8(2) 1_655 . ?
K3 O23 K6A 88.36(16) 1_545 . ?
K6B O23 K6A 36.57(15) . . ?
P1 O23 K4 90.5(2) . 1_655 ?
K1 O23 K4 85.16(17) 1_655 1_655 ?
K3 O23 K4 162.3(2) 1_545 1_655 ?
K6B O23 K4 70.04(18) . 1_655 ?
K6A O23 K4 91.74(18) . 1_655 ?
C6 N2 C8 109.4(6) . . ?
C6 N2 C13 111.1(5) . . ?
C8 N2 C13 109.4(6) . . ?
C6 N2 La1 105.5(4) . . ?
C8 N2 La1 110.6(4) . . ?
C13 N2 La1 110.8(4) . . ?
N4 C25 C26 113.2(5) . . ?
N4 C20 C19 111.8(5) . . ?
O4 C3 O3 124.5(6) . . ?
O4 C3 C4 117.4(6) . . ?
O3 C3 C4 118.1(6) . . ?
O4 C3 K4 46.2(4) . . ?
O3 C3 K4 79.6(4) . . ?
C4 C3 K4 160.0(4) . . ?
O4 C3 K6C 48.6(4) . 1_545 ?
O3 C3 K6C 115.9(4) . 1_545 ?
C4 C3 K6C 102.2(4) . 1_545 ?
K4 C3 K6C 75.4(2) . 1_545 ?
C5 O5 La1 125.3(5) . . ?
C5 O5 K4 89.2(4) . 1_655 ?
La1 O5 K4 140.9(2) . 1_655 ?
C5 O5 K5A 77.0(5) . . ?
La1 O5 K5A 85.2(2) . . ?
K4 O5 K5A 85.57(17) 1_655 . ?
C5 O5 K1 138.8(6) . 1_655 ?
La1 O5 K1 84.21(15) . 1_655 ?
K4 O5 K1 78.64(15) 1_655 1_655 ?
K5A O5 K1 139.64(19) . 1_655 ?
C5 O6 K3 139.3(7) . . ?
C5 O6 K4 99.8(5) . 1_655 ?
K3 O6 K4 111.6(2) . 1_655 ?
O14 C17 O13 124.4(7) . . ?
O14 C17 C18 118.3(6) . . ?
O13 C17 C18 117.2(6) . . ?
N1 C4 C3 115.7(5) . . ?
O8 C7 O7 125.4(6) . . ?
O8 C7 C8 116.9(6) . . ?
O7 C7 C8 117.6(6) . . ?
P1 O21 La1 136.5(4) . . ?
P1 O21 K5B 99.0(2) . . ?
La1 O21 K5B 106.8(2) . . ?
P1 O21 K5A 94.2(2) . . ?
La1 O21 K5A 90.63(18) . . ?
K5B O21 K5A 30.99(11) . . ?
C16 N5 C27 109.6(5) . . ?
C16 N5 C18 108.5(5) . . ?
C27 N5 C18 112.2(6) . . ?
C16 N5 La2 108.7(4) . . ?
C27 N5 La2 109.4(4) . . ?
C18 N5 La2 108.3(4) . . ?
C17 O14 K2 132.1(5) . . ?
N1 C2 C1 111.5(5) . . ?
O16 C19 O15 125.6(6) . . ?
O16 C19 C20 117.0(6) . . ?
O15 C19 C20 117.4(6) . . ?
O16 C19 K4 81.3(4) . 1_655 ?
O15 C19 K4 45.9(3) . 1_655 ?
C20 C19 K4 158.1(4) . 1_655 ?
N3 C12 C11 112.5(5) . . ?
N5 C16 C15 113.2(5) . . ?
N2 C6 C5 113.7(5) . . ?
N3 C10 C9 113.4(6) . . ?
N1 C11 C12 111.8(5) . . ?
O6 C5 O5 124.6(8) . . ?
O6 C5 C6 118.4(7) . . ?
O5 C5 C6 117.1(6) . . ?
O6 C5 K4 57.6(5) . 1_655 ?
O5 C5 K4 67.2(4) . 1_655 ?
C6 C5 K4 172.1(5) . 1_655 ?
O6 C5 K5A 96.5(6) . . ?
O5 C5 K5A 80.7(5) . . ?
C6 C5 K5A 91.6(5) . . ?
K4 C5 K5A 82.41(19) 1_655 . ?
N5 C18 C17 114.6(5) . . ?
N4 C22 C21 112.7(5) . . ?
N6 C28 C27 112.5(5) . . ?
O10 C9 O9 124.6(7) . . ?
O10 C9 C10 117.2(6) . . ?
O9 C9 C10 118.2(6) . . ?
O10 C9 K6C 51.1(4) . . ?
O9 C9 K6C 76.5(4) . . ?
C10 C9 K6C 158.4(5) . . ?
N2 C13 C14 111.8(5) . . ?
N3 C14 C13 114.3(6) . . ?
N5 C27 C28 112.5(5) . . ?
N2 C8 C7 113.8(6) . . ?
O22 La2 O19 83.94(15) . . ?
O22 La2 O17 139.36(17) . . ?
O19 La2 O17 128.34(14) . . ?
O22 La2 O13 75.55(18) . . ?
O19 La2 O13 73.58(15) . . ?
O17 La2 O13 131.66(15) . . ?
O22 La2 O15 74.59(19) . . ?
O19 La2 O15 79.23(17) . . ?
O17 La2 O15 86.95(17) . . ?
O13 La2 O15 141.26(17) . . ?
O22 La2 O11 77.63(16) . . ?
O19 La2 O11 159.39(16) . . ?
O17 La2 O11 72.27(16) . . ?
O13 La2 O11 92.75(18) . . ?
O15 La2 O11 104.29(19) . . ?
O22 La2 N6 137.84(17) . . ?
O19 La2 N6 64.29(15) . . ?
O17 La2 N6 82.65(15) . . ?
O13 La2 N6 69.53(16) . . ?
O15 La2 N6 121.61(16) . . ?
O11 La2 N6 125.97(16) . . ?
O22 La2 N5 117.36(18) . . ?
O19 La2 N5 122.31(16) . . ?
O17 La2 N5 69.65(15) . . ?
O13 La2 N5 63.15(15) . . ?
O15 La2 N5 154.85(18) . . ?
O11 La2 N5 60.69(17) . . ?
N6 La2 N5 65.91(16) . . ?
O22 La2 N4 129.15(17) . . ?
O19 La2 N4 68.59(15) . . ?
O17 La2 N4 61.70(14) . . ?
O13 La2 N4 130.20(15) . . ?
O15 La2 N4 59.17(16) . . ?
O11 La2 N4 130.92(17) . . ?
N6 La2 N4 65.49(15) . . ?
N5 La2 N4 113.49(15) . . ?
O22 La2 K5B 49.45(14) . . ?
O19 La2 K5B 47.58(11) . . ?
O17 La2 K5B 170.90(12) . . ?
O13 La2 K5B 42.01(12) . . ?
O15 La2 K5B 99.29(15) . . ?
O11 La2 K5B 112.13(14) . . ?
N6 La2 K5B 88.43(12) . . ?
N5 La2 K5B 105.07(12) . . ?
N4 La2 K5B 115.95(11) . . ?
O22 La2 K5A 43.67(12) . . ?
O19 La2 K5A 40.54(11) . . ?
O17 La2 K5A 161.03(11) . . ?
O13 La2 K5A 65.27(12) . . ?
O15 La2 K5A 76.10(15) . . ?
O11 La2 K5A 119.83(12) . . ?
N6 La2 K5A 98.87(11) . . ?
N5 La2 K5A 128.33(12) . . ?
N4 La2 K5A 101.54(11) . . ?
K5B La2 K5A 23.28(7) . . ?
O22 La2 K4 38.06(15) . 1_655 ?
O19 La2 K4 89.06(11) . 1_655 ?
O17 La2 K4 109.93(12) . 1_655 ?
O13 La2 K4 113.13(12) . 1_655 ?
O15 La2 K4 38.63(12) . 1_655 ?
O11 La2 K4 82.14(13) . 1_655 ?
N6 La2 K4 151.88(11) . 1_655 ?
N5 La2 K4 141.59(12) . 1_655 ?
N4 La2 K4 97.61(11) . 1_655 ?
K5B La2 K4 78.88(6) . 1_655 ?
K5A La2 K4 61.07(5) . 1_655 ?
O4 K1 O1 153.66(15) . 1_455 ?
O4 K1 O23 83.06(17) . 1_455 ?
O1 K1 O23 73.72(15) 1_455 1_455 ?
O4 K1 O1W 91.39(16) . 1_455 ?
O1 K1 O1W 111.24(14) 1_455 1_455 ?
O23 K1 O1W 174.10(17) 1_455 1_455 ?
O4 K1 O10 88.80(17) . 1_545 ?
O1 K1 O10 96.46(14) 1_455 1_545 ?
O23 K1 O10 74.14(16) 1_455 1_545 ?
O1W K1 O10 107.84(15) 1_455 1_545 ?
O4 K1 O7 118.29(16) . 1_455 ?
O1 K1 O7 60.04(13) 1_455 1_455 ?
O23 K1 O7 108.26(15) 1_455 1_455 ?
O1W K1 O7 72.64(14) 1_455 1_455 ?
O10 K1 O7 152.88(15) 1_545 1_455 ?
O4 K1 O2 161.69(16) . 1_455 ?
O1 K1 O2 43.54(12) 1_455 1_455 ?
O23 K1 O2 107.49(15) 1_455 1_455 ?
O1W K1 O2 78.39(14) 1_455 1_455 ?
O10 K1 O2 80.11(14) 1_545 1_455 ?
O7 K1 O2 73.39(12) 1_455 1_455 ?
O4 K1 C1 175.17(18) . 1_455 ?
O1 K1 C1 23.91(14) 1_455 1_455 ?
O23 K1 C1 96.37(17) 1_455 1_455 ?
O1W K1 C1 89.00(16) 1_455 1_455 ?
O10 K1 C1 95.66(16) 1_545 1_455 ?
O7 K1 C1 57.30(14) 1_455 1_455 ?
O2 K1 C1 22.61(14) 1_455 1_455 ?
O4 K1 O5 81.10(16) . 1_455 ?
O1 K1 O5 78.07(13) 1_455 1_455 ?
O23 K1 O5 65.38(15) 1_455 1_455 ?
O1W K1 O5 111.89(15) 1_455 1_455 ?
O10 K1 O5 139.12(16) 1_545 1_455 ?
O7 K1 O5 54.29(13) 1_455 1_455 ?
O2 K1 O5 116.72(13) 1_455 1_455 ?
C1 K1 O5 94.29(15) 1_455 1_455 ?
O4 K1 K3 121.52(13) . 1_445 ?
O1 K1 K3 50.00(9) 1_455 1_445 ?
O23 K1 K3 50.65(12) 1_455 1_445 ?
O1W K1 K3 134.90(11) 1_455 1_445 ?
O10 K1 K3 49.81(11) 1_545 1_445 ?
O7 K1 K3 109.88(10) 1_455 1_445 ?
O2 K1 K3 60.87(10) 1_455 1_445 ?
C1 K1 K3 60.84(12) 1_455 1_445 ?
O5 K1 K3 103.63(12) 1_455 1_445 ?
O4 K1 K6B 49.28(15) . 1_455 ?
O1 K1 K6B 116.84(14) 1_455 1_455 ?
O23 K1 K6B 48.20(16) 1_455 1_455 ?
O1W K1 K6B 128.59(15) 1_455 1_455 ?
O10 K1 K6B 50.93(14) 1_545 1_455 ?
O7 K1 K6B 149.35(14) 1_455 1_455 ?
O2 K1 K6B 127.64(12) 1_455 1_455 ?
C1 K1 K6B 133.15(15) 1_455 1_455 ?
O5 K1 K6B 95.12(13) 1_455 1_455 ?
K3 K1 K6B 72.34(9) 1_445 1_455 ?
O4 K1 K6C 47.17(19) . 1_545 ?
O1 K1 K6C 128.53(18) 1_455 1_545 ?
O23 K1 K6C 66.6(2) 1_455 1_545 ?
O1W K1 K6C 110.9(2) 1_455 1_545 ?
O10 K1 K6C 42.56(17) 1_545 1_545 ?
O7 K1 K6C 163.88(16) 1_455 1_545 ?
O2 K1 K6C 122.56(16) 1_455 1_545 ?
C1 K1 K6C 136.86(18) 1_455 1_545 ?
O5 K1 K6C 111.38(17) 1_455 1_545 ?
K3 K1 K6C 79.22(15) 1_445 1_545 ?
K6B K1 K6C 19.21(18) 1_455 1_545 ?
O14 K2 O20 92.9(2) . 1_545 ?
O14 K2 O4W 99.86(18) . . ?
O20 K2 O4W 101.09(17) 1_545 . ?
O14 K2 O17 93.24(18) . 1_455 ?
O20 K2 O17 147.19(17) 1_545 1_455 ?
O4W K2 O17 109.53(16) . 1_455 ?
O14 K2 O6WB 65.5(3) . 1_545 ?
O20 K2 O6WB 68.2(4) 1_545 1_545 ?
O4W K2 O6WB 160.4(4) . 1_545 ?
O17 K2 O6WB 85.2(4) 1_455 1_545 ?
O14 K2 O12 156.67(17) . 1_455 ?
O20 K2 O12 79.84(18) 1_545 1_455 ?
O4W K2 O12 103.27(16) . 1_455 ?
O17 K2 O12 81.91(14) 1_455 1_455 ?
O6WB K2 O12 91.3(3) 1_545 1_455 ?
O14 K2 C21 77.5(2) . 1_455 ?
O20 K2 C21 162.61(17) 1_545 1_455 ?
O4W K2 C21 94.85(17) . 1_455 ?
O17 K2 C21 23.58(14) 1_455 1_455 ?
O6WB K2 C21 94.5(4) 1_545 1_455 ?
O12 K2 C21 103.33(16) 1_455 1_455 ?
O14 K2 C15 140.03(18) . 1_455 ?
O20 K2 C15 95.83(19) 1_545 1_455 ?
O4W K2 C15 116.43(18) . 1_455 ?
O17 K2 C15 60.29(15) 1_455 1_455 ?
O6WB K2 C15 81.8(3) 1_545 1_455 ?
O12 K2 C15 23.10(15) 1_455 1_455 ?
C21 K2 C15 83.09(17) 1_455 1_455 ?
O14 K2 O18 81.26(19) . 1_455 ?
O20 K2 O18 170.46(18) 1_545 1_455 ?
O4W K2 O18 72.75(14) . 1_455 ?
O17 K2 O18 41.46(12) 1_455 1_455 ?
O6WB K2 O18 115.3(4) 1_545 1_455 ?
O12 K2 O18 108.43(15) 1_455 1_455 ?
C21 K2 O18 22.10(14) 1_455 1_455 ?
C15 K2 O18 93.48(16) 1_455 1_455 ?
O14 K2 O11 119.17(15) . 1_455 ?
O20 K2 O11 92.69(17) 1_545 1_455 ?
O4W K2 O11 137.86(16) . 1_455 ?
O17 K2 O11 56.53(12) 1_455 1_455 ?
O6WB K2 O11 61.0(3) 1_545 1_455 ?
O12 K2 O11 40.22(12) 1_455 1_455 ?
C21 K2 O11 79.87(14) 1_455 1_455 ?
C15 K2 O11 21.70(15) 1_455 1_455 ?
O18 K2 O11 96.73(13) 1_455 1_455 ?
O14 K2 C23 104.4(2) . 1_545 ?
O20 K2 C23 16.72(15) 1_545 1_545 ?
O4W K2 C23 87.12(16) . 1_545 ?
O17 K2 C23 153.44(15) 1_455 1_545 ?
O6WB K2 C23 84.3(4) 1_545 1_545 ?
O12 K2 C23 74.00(15) 1_455 1_545 ?
C21 K2 C23 177.02(17) 1_455 1_545 ?
C15 K2 C23 94.04(17) 1_455 1_545 ?
O18 K2 C23 159.81(14) 1_455 1_545 ?
O11 K2 C23 97.17(14) 1_455 1_545 ?
O14 K2 K6A 109.61(16) . 1_455 ?
O20 K2 K6A 50.84(15) 1_545 1_455 ?
O4W K2 K6A 138.94(13) . 1_455 ?
O17 K2 K6A 96.94(11) 1_455 1_455 ?
O6WB K2 K6A 46.6(3) 1_545 1_455 ?
O12 K2 K6A 49.06(11) 1_455 1_455 ?
C21 K2 K6A 118.60(13) 1_455 1_455 ?
C15 K2 K6A 51.83(14) 1_455 1_455 ?
O18 K2 K6A 138.31(11) 1_455 1_455 ?
O11 K2 K6A 42.25(10) 1_455 1_455 ?
C23 K2 K6A 58.68(12) 1_545 1_455 ?
O6 K3 O16 86.96(18) . . ?
O6 K3 O10 96.3(2) . 1_655 ?
O16 K3 O10 80.17(16) . 1_655 ?
O6 K3 O1 102.76(17) . 1_565 ?
O16 K3 O1 170.26(15) . 1_565 ?
O10 K3 O1 97.89(16) 1_655 1_565 ?
O6 K3 O23 169.6(2) . 1_565 ?
O16 K3 O23 96.58(16) . 1_565 ?
O10 K3 O23 74.79(16) 1_655 1_565 ?
O1 K3 O23 73.73(14) 1_565 1_565 ?
O6 K3 C1 84.53(17) . 1_565 ?
O16 K3 C1 166.65(16) . 1_565 ?
O10 K3 C1 90.54(16) 1_655 1_565 ?
O1 K3 C1 20.59(13) 1_565 1_565 ?
O23 K3 C1 90.13(15) 1_565 1_565 ?
O6 K3 P1 164.82(18) . 1_565 ?
O16 K3 P1 98.54(12) . 1_565 ?
O10 K3 P1 98.62(11) 1_655 1_565 ?
O1 K3 P1 72.21(10) 1_565 1_565 ?
O23 K3 P1 23.94(13) 1_565 1_565 ?
C1 K3 P1 92.28(11) 1_565 1_565 ?
O6 K3 K1 119.71(17) . 1_665 ?
O16 K3 K1 124.12(12) . 1_665 ?
O10 K3 K1 51.07(11) 1_655 1_665 ?
O1 K3 K1 50.25(10) 1_565 1_665 ?
O23 K3 K1 50.43(12) 1_565 1_665 ?
C1 K3 K1 53.21(10) 1_565 1_665 ?
P1 K3 K1 68.64(5) 1_565 1_665 ?
O6 K3 K6A 132.69(16) . 1_565 ?
O16 K3 K6A 50.37(11) . 1_565 ?
O10 K3 K6A 61.44(13) 1_655 1_565 ?
O1 K3 K6A 120.33(11) 1_565 1_565 ?
O23 K3 K6A 47.61(12) 1_565 1_565 ?
C1 K3 K6A 132.35(12) 1_565 1_565 ?
P1 K3 K6A 58.81(6) 1_565 1_565 ?
K1 K3 K6A 79.98(6) 1_665 1_565 ?
O6 K3 K6B 134.37(19) . 1_565 ?
O16 K3 K6B 69.98(13) . 1_565 ?
O10 K3 K6B 42.63(14) 1_655 1_565 ?
O1 K3 K6B 102.07(12) 1_565 1_565 ?
O23 K3 K6B 39.93(14) 1_565 1_565 ?
C1 K3 K6B 109.33(13) 1_565 1_565 ?
P1 K3 K6B 60.62(9) 1_565 1_565 ?
K1 K3 K6B 56.13(8) 1_665 1_565 ?
K6A K3 K6B 24.92(9) 1_565 1_565 ?
O6 K3 K4 34.57(14) . 1_655 ?
O16 K3 K4 52.55(11) . 1_655 ?
O10 K3 K4 86.61(11) 1_655 1_655 ?
O1 K3 K4 137.10(10) 1_565 1_655 ?
O23 K3 K4 146.79(13) 1_565 1_655 ?
C1 K3 K4 117.79(11) 1_565 1_655 ?
P1 K3 K4 149.53(6) 1_565 1_655 ?
K1 K3 K4 132.57(6) 1_665 1_655 ?
K6A K3 K4 99.34(6) 1_565 1_655 ?
K6B K3 K4 109.31(9) 1_565 1_655 ?
O6 K3 K5A 50.52(18) . . ?
O16 K3 K5A 79.52(11) . . ?
O10 K3 K5A 141.63(11) 1_655 . ?
O1 K3 K5A 107.08(11) 1_565 . ?
O23 K3 K5A 139.75(13) 1_565 . ?
C1 K3 K5A 102.68(11) 1_565 . ?
P1 K3 K5A 116.35(7) 1_565 . ?
K1 K3 K5A 155.87(6) 1_665 . ?
K6A K3 K5A 123.48(7) 1_565 . ?
K6B K3 K5A 147.87(9) 1_565 . ?
K4 K3 K5A 55.29(5) 1_655 . ?
O6WA K4 O6 103.0(3) 1_545 1_455 ?
O6WA K4 O4 88.7(3) 1_545 . ?
O6 K4 O4 101.8(2) 1_455 . ?
O6WA K4 O15 67.4(3) 1_545 1_455 ?
O6 K4 O15 99.4(2) 1_455 1_455 ?
O4 K4 O15 151.1(2) . 1_455 ?
O6WA K4 O22 130.1(3) 1_545 1_455 ?
O6 K4 O22 99.2(2) 1_455 1_455 ?
O4 K4 O22 129.37(18) . 1_455 ?
O15 K4 O22 65.12(16) 1_455 1_455 ?
O6WA K4 O5 147.0(3) 1_545 1_455 ?
O6 K4 O5 46.07(15) 1_455 1_455 ?
O4 K4 O5 87.65(19) . 1_455 ?
O15 K4 O5 121.2(2) 1_455 1_455 ?
O22 K4 O5 74.99(18) 1_455 1_455 ?
O6WA K4 O6WB 60.8(4) 1_545 1_545 ?
O6 K4 O6WB 157.0(3) 1_455 1_545 ?
O4 K4 O6WB 94.4(4) . 1_545 ?
O15 K4 O6WB 60.3(4) 1_455 1_545 ?
O22 K4 O6WB 82.5(4) 1_455 1_545 ?
O5 K4 O6WB 152.2(3) 1_455 1_545 ?
O6WA K4 O23 142.2(3) 1_545 1_455 ?
O6 K4 O23 114.22(18) 1_455 1_455 ?
O4 K4 O23 78.05(16) . 1_455 ?
O15 K4 O23 110.53(17) 1_455 1_455 ?
O22 K4 O23 51.33(15) 1_455 1_455 ?
O5 K4 O23 68.46(16) 1_455 1_455 ?
O6WB K4 O23 84.9(3) 1_545 1_455 ?
O6WA K4 C5 125.2(3) 1_545 1_455 ?
O6 K4 C5 22.54(17) 1_455 1_455 ?
O4 K4 C5 96.4(2) . 1_455 ?
O15 K4 C5 110.4(2) 1_455 1_455 ?
O22 K4 C5 86.14(19) 1_455 1_455 ?
O5 K4 C5 23.59(16) 1_455 1_455 ?
O6WB K4 C5 167.7(4) 1_545 1_455 ?
O23 K4 C5 91.73(18) 1_455 1_455 ?
O6WA K4 K6B 90.7(3) 1_545 1_455 ?
O6 K4 K6B 153.48(19) 1_455 1_455 ?
O4 K4 K6B 55.34(17) . 1_455 ?
O15 K4 K6B 106.85(17) 1_455 1_455 ?
O22 K4 K6B 88.60(17) 1_455 1_455 ?
O5 K4 K6B 113.62(17) 1_455 1_455 ?
O6WB K4 K6B 48.9(3) 1_545 1_455 ?
O23 K4 K6B 52.64(15) 1_455 1_455 ?
C5 K4 K6B 135.76(18) 1_455 1_455 ?
O6WA K4 P1 148.6(3) 1_545 1_455 ?
O6 K4 P1 102.52(16) 1_455 1_455 ?
O4 K4 P1 103.62(14) . 1_455 ?
O15 K4 P1 90.58(13) 1_455 1_455 ?
O22 K4 P1 26.34(10) 1_455 1_455 ?
O5 K4 P1 63.56(13) 1_455 1_455 ?
O6WB K4 P1 89.1(3) 1_545 1_455 ?
O23 K4 P1 26.35(11) 1_455 1_455 ?
C5 K4 P1 82.69(15) 1_455 1_455 ?
K6B K4 P1 73.86(13) 1_455 1_455 ?
O6WA K4 C3 72.9(3) 1_545 . ?
O6 K4 C3 94.8(2) 1_455 . ?
O4 K4 C3 19.01(15) . . ?
O15 K4 C3 139.92(19) 1_455 . ?
O22 K4 C3 148.36(18) 1_455 . ?
O5 K4 C3 95.37(19) 1_455 . ?
O6WB K4 C3 95.4(4) 1_545 . ?
O23 K4 C3 97.04(16) 1_455 . ?
C5 K4 C3 96.75(19) 1_455 . ?
K6B K4 C3 67.41(16) 1_455 . ?
P1 K4 C3 122.57(14) 1_455 . ?
K5B K5A O9 80.8(2) . . ?
K5B K5A O19 80.25(19) . . ?
O9 K5A O19 156.7(2) . . ?
K5B K5A O7WA 24.3(3) . . ?
O9 K5A O7WA 85.3(3) . . ?
O19 K5A O7WA 71.9(2) . . ?
K5B K5A K6C 101.5(3) . . ?
O9 K5A K6C 71.1(2) . . ?
O19 K5A K6C 99.8(2) . . ?
O7WA K5A K6C 80.5(3) . . ?
K5B K5A O22 78.7(2) . . ?
O9 K5A O22 116.33(17) . . ?
O19 K5A O22 72.73(15) . . ?
O7WA K5A O22 98.0(3) . . ?
K6C K5A O22 172.4(2) . . ?
K5B K5A O21 63.98(19) . . ?
O9 K5A O21 67.30(15) . . ?
O19 K5A O21 115.20(16) . . ?
O7WA K5A O21 87.9(3) . . ?
K6C K5A O21 137.5(2) . . ?
O22 K5A O21 49.49(15) . . ?
K5B K5A C5 141.0(2) . . ?
O9 K5A C5 76.21(18) . . ?
O19 K5A C5 127.0(2) . . ?
O7WA K5A C5 160.0(3) . . ?
K6C K5A C5 100.2(3) . . ?
O22 K5A C5 83.8(2) . . ?
O21 K5A C5 78.14(18) . . ?
K5B K5A O5 119.4(2) . . ?
O9 K5A O5 70.94(15) . . ?
O19 K5A O5 130.81(17) . . ?
O7WA K5A O5 141.8(3) . . ?
K6C K5A O5 117.0(3) . . ?
O22 K5A O5 68.67(15) . . ?
O21 K5A O5 55.83(15) . . ?
C5 K5A O5 22.37(16) . . ?
K5B K5A C23 74.38(18) . . ?
O9 K5A C23 140.27(19) . . ?
O19 K5A C23 18.30(14) . . ?
O7WA K5A C23 59.8(3) . . ?
K6C K5A C23 84.0(2) . . ?
O22 K5A C23 88.81(16) . . ?
O21 K5A C23 124.42(17) . . ?
C5 K5A C23 140.1(2) . . ?
O5 K5A C23 148.70(17) . . ?
K5B K5A P1 70.88(16) . . ?
O9 K5A P1 92.10(13) . . ?
O19 K5A P1 94.30(12) . . ?
O7WA K5A P1 94.5(2) . . ?
K6C K5A P1 162.7(2) . . ?
O22 K5A P1 24.32(11) . . ?
O21 K5A P1 25.23(10) . . ?
C5 K5A P1 78.89(16) . . ?
O5 K5A P1 58.31(11) . . ?
C23 K5A P1 107.95(13) . . ?
K5B K5A K6B 89.33(19) . 1_465 ?
O9 K5A K6B 78.71(15) . 1_465 ?
O19 K5A K6B 87.72(15) . 1_465 ?
O7WA K5A K6B 66.6(2) . 1_465 ?
K6C K5A K6B 15.9(2) . 1_465 ?
O22 K5A K6B 158.46(17) . 1_465 ?
O21 K5A K6B 139.06(17) . 1_465 ?
C5 K5A K6B 115.95(19) . 1_465 ?
O5 K5A K6B 132.75(16) . 1_465 ?
C23 K5A K6B 70.60(15) . 1_465 ?
P1 K5A K6B 159.40(14) . 1_465 ?
O7WA K5B K5A 127.5(5) . . ?
O7WA K5B O13 80.0(4) . . ?
K5A K5B O13 122.2(2) . . ?
O7WA K5B O7WB 21.6(5) . 1_465 ?
K5A K5B O7WB 105.9(3) . 1_465 ?
O13 K5B O7WB 93.8(3) . 1_465 ?
O7WA K5B O6WA 72.3(5) . 1_545 ?
K5A K5B O6WA 139.3(3) . 1_545 ?
O13 K5B O6WA 94.1(3) . 1_545 ?
O7WB K5B O6WA 87.7(4) 1_465 1_545 ?
O7WA K5B O21 145.8(5) . . ?
K5A K5B O21 85.0(2) . . ?
O13 K5B O21 91.60(18) . . ?
O7WB K5B O21 162.5(3) 1_465 . ?
O6WA K5B O21 75.3(3) 1_545 . ?
O7WA K5B O9 111.3(4) . . ?
K5A K5B O9 65.85(17) . . ?
O13 K5B O9 158.98(19) . . ?
O7WB K5B O9 102.6(3) 1_465 . ?
O6WA K5B O9 73.8(3) 1_545 . ?
O21 K5B O9 68.96(15) . . ?
O7WA K5B O19 87.9(4) . . ?
K5A K5B O19 66.48(17) . . ?
O13 K5B O19 65.30(15) . . ?
O7WB K5B O19 78.5(3) 1_465 . ?
O6WA K5B O19 154.0(3) 1_545 . ?
O21 K5B O19 118.77(19) . . ?
O9 K5B O19 130.55(18) . . ?
O7WA K5B O22 142.8(5) . . ?
K5A K5B O22 69.23(19) . . ?
O13 K5B O22 64.56(16) . . ?
O7WB K5B O22 145.3(3) 1_465 . ?
O6WA K5B O22 119.0(3) 1_545 . ?
O21 K5B O22 51.19(15) . . ?
O9 K5B O22 105.87(17) . . ?
O19 K5B O22 67.94(15) . . ?
O7WA K5B P1 147.2(5) . . ?
K5A K5B P1 82.53(17) . . ?
O13 K5B P1 71.40(13) . . ?
O7WB K5B P1 165.2(3) 1_465 . ?
O6WA K5B P1 93.6(3) 1_545 . ?
O21 K5B P1 26.29(11) . . ?
O9 K5B P1 91.91(13) . . ?
O19 K5B P1 94.33(13) . . ?
O22 K5B P1 26.65(10) . . ?
O7WA K5B C23 67.3(4) . . ?
K5A K5B C23 78.86(19) . . ?
O13 K5B C23 66.93(16) . . ?
O7WB K5B C23 57.9(3) 1_465 . ?
O6WA K5B C23 137.5(3) 1_545 . ?
O21 K5B C23 139.04(19) . . ?
O9 K5B C23 133.30(18) . . ?
O19 K5B C23 20.96(14) . . ?
O22 K5B C23 87.85(16) . . ?
P1 K5B C23 113.49(15) . . ?
O7WA K5B K6C 81.0(5) . . ?
K5A K5B K6C 51.6(2) . . ?
O13 K5B K6C 142.1(2) . . ?
O7WB K5B K6C 60.6(3) 1_465 . ?
O6WA K5B K6C 110.9(3) 1_545 . ?
O21 K5B K6C 121.4(2) . . ?
O9 K5B K6C 58.81(19) . . ?
O19 K5B K6C 81.55(18) . . ?
O22 K5B K6C 120.3(2) . . ?
P1 K5B K6C 131.7(2) . . ?
C23 K5B K6C 75.56(19) . . ?
O7WB K6A K6B 114.7(5) . . ?
O7WB K6A O11 117.3(5) . . ?
K6B K6A O11 124.9(3) . . ?
O7WB K6A K6C 93.6(5) . 1_645 ?
K6B K6A K6C 21.4(3) . 1_645 ?
O11 K6A K6C 145.7(2) . 1_645 ?
O7WB K6A O7WA 17.1(5) . 1_645 ?
K6B K6A O7WA 99.1(3) . 1_645 ?
O11 K6A O7WA 134.2(3) . 1_645 ?
K6C K6A O7WA 77.7(3) 1_645 1_645 ?
O7WB K6A O6WB 132.5(6) . 1_645 ?
K6B K6A O6WB 63.2(4) . 1_645 ?
O11 K6A O6WB 69.1(4) . 1_645 ?
K6C K6A O6WB 79.3(5) 1_645 1_645 ?
O7WA K6A O6WB 133.2(4) 1_645 1_645 ?
O7WB K6A O23 139.8(5) . . ?
K6B K6A O23 67.2(2) . . ?
O11 K6A O23 84.04(17) . . ?
K6C K6A O23 80.8(2) 1_645 . ?
O7WA K6A O23 129.1(3) 1_645 . ?
O6WB K6A O23 85.8(3) 1_645 . ?
O7WB K6A O12 74.6(5) . . ?
K6B K6A O12 148.0(3) . . ?
O11 K6A O12 44.77(15) . . ?
K6C K6A O12 148.8(2) 1_645 . ?
O7WA K6A O12 91.6(3) 1_645 . ?
O6WB K6A O12 87.6(4) 1_645 . ?
O23 K6A O12 126.70(18) . . ?
O7WB K6A O20 70.9(5) . 1_645 ?
K6B K6A O20 82.6(2) . 1_645 ?
O11 K6A O20 97.98(19) . 1_645 ?
K6C K6A O20 77.4(2) 1_645 1_645 ?
O7WA K6A O20 73.8(2) 1_645 1_645 ?
O6WB K6A O20 61.7(3) 1_645 1_645 ?
O23 K6A O20 143.51(19) . 1_645 ?
O12 K6A O20 71.43(16) . 1_645 ?
O7WB K6A O16 57.4(5) . 1_545 ?
K6B K6A O16 116.4(2) . 1_545 ?
O11 K6A O16 105.94(19) . 1_545 ?
K6C K6A O16 103.1(2) 1_645 1_545 ?
O7WA K6A O16 56.6(2) 1_645 1_545 ?
O6WB K6A O16 169.9(3) 1_645 1_545 ?
O23 K6A O16 84.92(16) . 1_545 ?
O12 K6A O16 94.75(16) . 1_545 ?
O20 K6A O16 128.34(16) 1_645 1_545 ?
O7WB K6A C15 95.3(5) . . ?
K6B K6A C15 142.3(3) . . ?
O11 K6A C15 22.38(15) . . ?
K6C K6A C15 158.1(3) 1_645 . ?
O7WA K6A C15 112.4(3) 1_645 . ?
O6WB K6A C15 79.9(4) 1_645 . ?
O23 K6A C15 104.53(18) . . ?
O12 K6A C15 22.70(15) . . ?
O20 K6A C15 86.67(18) 1_645 . ?
O16 K6A C15 98.58(18) 1_545 . ?
O7WB K6A P1 144.1(5) . . ?
K6B K6A P1 85.4(2) . . ?
O11 K6A P1 62.35(13) . . ?
K6C K6A P1 101.7(2) 1_645 . ?
O7WA K6A P1 141.9(2) 1_645 . ?
O6WB K6A P1 82.6(3) 1_645 . ?
O23 K6A P1 22.16(11) . . ?
O12 K6A P1 104.58(13) . . ?
O20 K6A P1 143.97(15) 1_645 . ?
O16 K6A P1 87.33(13) 1_545 . ?
C15 K6A P1 82.39(14) . . ?
K6C K6B K6A 126.9(6) 1_645 . ?
K6C K6B O6WB 133.3(7) 1_645 1_645 ?
K6A K6B O6WB 78.3(4) . 1_645 ?
K6C K6B O7WB 99.7(6) 1_645 . ?
K6A K6B O7WB 27.5(3) . . ?
O6WB K6B O7WB 95.3(4) 1_645 . ?
K6C K6B O23 127.4(5) 1_645 . ?
K6A K6B O23 76.3(3) . . ?
O6WB K6B O23 94.0(4) 1_645 . ?
O7WB K6B O23 96.4(3) . . ?
K6C K6B O4 74.5(5) 1_645 1_655 ?
K6A K6B O4 153.8(3) . 1_655 ?
O6WB K6B O4 97.5(3) 1_645 1_655 ?
O7WB K6B O4 166.5(3) . 1_655 ?
O23 K6B O4 78.3(2) . 1_655 ?
K6C K6B O10 60.7(5) 1_645 1_645 ?
K6A K6B O10 96.0(3) . 1_645 ?
O6WB K6B O10 165.4(5) 1_645 1_645 ?
O7WB K6B O10 84.9(3) . 1_645 ?
O23 K6B O10 71.49(19) . 1_645 ?
O4 K6B O10 81.7(2) 1_655 1_645 ?
K6C K6B O5W 90.7(5) 1_645 1_645 ?
K6A K6B O5W 114.3(3) . 1_645 ?
O6WB K6B O5W 43.7(5) 1_645 1_645 ?
O7WB K6B O5W 116.7(4) . 1_645 ?
O23 K6B O5W 125.0(4) . 1_645 ?
O4 K6B O5W 76.0(3) 1_655 1_645 ?
O10 K6B O5W 147.6(3) 1_645 1_645 ?
K6C K6B K4 124.4(5) 1_645 1_655 ?
K6A K6B K4 108.4(3) . 1_655 ?
O6WB K6B K4 56.9(3) 1_645 1_655 ?
O7WB K6B K4 135.8(3) . 1_655 ?
O23 K6B K4 57.32(16) . 1_655 ?
O4 K6B K4 50.93(14) 1_655 1_655 ?
O10 K6B K4 113.63(19) 1_645 1_655 ?
O5W K6B K4 68.7(4) 1_645 1_655 ?
K6C K6B O20 93.4(5) 1_645 1_645 ?
K6A K6B O20 64.8(2) . 1_645 ?
O6WB K6B O20 59.8(3) 1_645 1_645 ?
O7WB K6B O20 56.3(3) . 1_645 ?
O23 K6B O20 136.0(3) . 1_645 ?
O4 K6B O20 135.2(2) 1_655 1_645 ?
O10 K6B O20 130.0(2) 1_645 1_645 ?
O5W K6B O20 60.9(4) 1_645 1_645 ?
K4 K6B O20 116.19(19) 1_655 1_645 ?
K6C K6B K5A 36.4(5) 1_645 1_645 ?
K6A K6B K5A 92.7(2) . 1_645 ?
O6WB K6B K5A 122.7(4) 1_645 1_645 ?
O7WB K6B K5A 65.3(3) . 1_645 ?
O23 K6B K5A 139.0(2) . 1_645 ?
O4 K6B K5A 110.7(2) 1_655 1_645 ?
O10 K6B K5A 70.60(16) 1_645 1_645 ?
O5W K6B K5A 95.7(4) 1_645 1_645 ?
K4 K6B K5A 157.4(2) 1_655 1_645 ?
O20 K6B K5A 65.23(14) 1_645 1_645 ?
K6C K6B K1 82.8(5) 1_645 1_655 ?
K6A K6B K1 117.4(3) . 1_655 ?
O6WB K6B K1 123.2(3) 1_645 1_655 ?
O7WB K6B K1 124.0(3) . 1_655 ?
O23 K6B K1 47.48(14) . 1_655 ?
O4 K6B K1 43.95(12) 1_655 1_655 ?
O10 K6B K1 47.62(13) 1_645 1_655 ?
O5W K6B K1 119.2(4) 1_645 1_655 ?
K4 K6B K1 66.52(10) 1_655 1_655 ?
O20 K6B K1 176.2(2) 1_645 1_655 ?
K5A K6B K1 111.21(17) 1_645 1_655 ?
K6B K6C O10 94.0(6) 1_465 . ?
K6B K6C K5A 127.7(6) 1_465 . ?
O10 K6C K5A 93.0(3) . . ?
K6B K6C K6A 31.7(4) 1_465 1_465 ?
O10 K6C K6A 85.2(3) . 1_465 ?
K5A K6C K6A 97.9(3) . 1_465 ?
K6B K6C O4 79.6(5) 1_465 1_565 ?
O10 K6C O4 89.8(3) . 1_565 ?
K5A K6C O4 152.1(5) . 1_565 ?
K6A K6C O4 109.9(3) 1_465 1_565 ?
K6B K6C O9 130.8(6) 1_465 . ?
O10 K6C O9 43.96(19) . . ?
K5A K6C O9 52.85(19) . . ?
K6A K6C O9 106.6(3) 1_465 . ?
O4 K6C O9 116.3(3) 1_565 . ?
K6B K6C O7WB 57.1(5) 1_465 1_465 ?
O10 K6C O7WB 82.6(4) . 1_465 ?
K5A K6C O7WB 72.7(3) . 1_465 ?
K6A K6C O7WB 25.6(2) 1_465 1_465 ?
O4 K6C O7WB 135.1(4) 1_565 1_465 ?
O9 K6C O7WB 87.7(3) . 1_465 ?
K6B K6C C9 114.6(6) 1_465 . ?
O10 K6C C9 21.86(18) . . ?
K5A K6C C9 74.7(2) . . ?
K6A K6C C9 99.5(3) 1_465 . ?
O4 K6C C9 100.3(3) 1_565 . ?
O9 K6C C9 22.76(16) . . ?
O7WB K6C C9 88.6(3) 1_465 . ?
K6B K6C O5W 66.8(5) 1_465 . ?
O10 K6C O5W 155.5(5) . . ?
K5A K6C O5W 110.6(4) . . ?
K6A K6C O5W 85.2(3) 1_465 . ?
O4 K6C O5W 72.5(4) 1_565 . ?
O9 K6C O5W 160.1(4) . . ?
O7WB K6C O5W 98.0(4) 1_465 . ?
C9 K6C O5W 172.5(5) . . ?
K6B K6C K5B 105.9(6) 1_465 . ?
O10 K6C K5B 78.3(2) . . ?
K5A K6C K5B 26.96(13) . . ?
K6A K6C K5B 74.3(2) 1_465 . ?
O4 K6C K5B 167.1(3) 1_565 . ?
O9 K6C K5B 51.25(17) . . ?
O7WB K6C K5B 48.8(2) 1_465 . ?
C9 K6C K5B 66.8(2) . . ?
O5W K6C K5B 120.4(4) . . ?
K6B K6C C3 92.7(5) 1_465 1_565 ?
O10 K6C C3 102.6(3) . 1_565 ?
K5A K6C C3 135.6(4) . 1_565 ?
K6A K6C C3 124.4(3) 1_465 1_565 ?
O4 K6C C3 19.03(16) 1_565 1_565 ?
O9 K6C C3 116.9(3) . 1_565 ?
O7WB K6C C3 149.8(4) 1_465 1_565 ?
C9 K6C C3 107.3(3) . 1_565 ?
O5W K6C C3 65.2(3) . 1_565 ?
K5B K6C C3 161.3(4) . 1_565 ?
K6B K6C K1 78.0(5) 1_465 1_565 ?
O10 K6C K1 47.43(18) . 1_565 ?
K5A K6C K1 137.4(3) . 1_565 ?
K6A K6C K1 94.1(3) 1_465 1_565 ?
O4 K6C K1 43.26(16) 1_565 1_565 ?
O9 K6C K1 84.5(2) . 1_565 ?
O7WB K6C K1 109.8(3) 1_465 1_565 ?
C9 K6C K1 62.99(19) . 1_565 ?
O5W K6C K1 111.0(4) . 1_565 ?
K5B K6C K1 125.6(2) . 1_565 ?
C3 K6C K1 59.43(18) 1_565 1_565 ?
K5B O7WA O7WB 139.0(9) . 1_465 ?
K5B O7WA K5A 28.2(3) . . ?
O7WB O7WA K5A 110.9(6) 1_465 . ?
K5B O7WA K6A 126.4(6) . 1_465 ?
O7WB O7WA K6A 15.2(5) 1_465 1_465 ?
K5A O7WA K6A 99.2(3) . 1_465 ?
K6A O7WB O7WA 147.7(10) . 1_645 ?
K6A O7WB K6B 37.8(4) . . ?
O7WA O7WB K6B 111.8(7) 1_645 . ?
K6A O7WB K5B 131.2(7) . 1_645 ?
O7WA O7WB K5B 19.4(4) 1_645 1_645 ?
K6B O7WB K5B 93.7(4) . 1_645 ?
K6A O7WB K6C 60.8(5) . 1_645 ?
O7WA O7WB K6C 88.8(6) 1_645 1_645 ?
K6B O7WB K6C 23.2(2) . 1_645 ?
K5B O7WB K6C 70.6(3) 1_645 1_645 ?
K4 O6WA K5B 165.7(6) 1_565 1_565 ?
K6B O6WB K2 119.1(5) 1_465 1_565 ?
K6B O6WB K6A 38.5(2) 1_465 1_465 ?
K2 O6WB K6A 88.3(3) 1_565 1_465 ?
K6B O6WB K4 74.2(3) 1_465 1_565 ?
K2 O6WB K4 159.1(8) 1_565 1_565 ?
K6A O6WB K4 95.6(3) 1_465 1_565 ?
K6B O5W K6C 22.6(2) 1_465 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         4.415
_refine_diff_density_min         -2.053
_refine_diff_density_rms         0.165
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1413293'
_audit_update_record             
;
2015-07-16 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            LaDTPAHPO4
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H57 K6 La2 N6 O34 P'
_chemical_formula_weight         1565.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.8178(5)
_cell_length_b                   9.8286(6)
_cell_length_c                   30.4662(10)
_cell_angle_alpha                80.858(4)
_cell_angle_beta                 82.993(4)
_cell_angle_gamma                64.922(5)
_cell_volume                     2624.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1564
_exptl_absorpt_coefficient_mu    2.217
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8087
_exptl_absorpt_correction_T_max  0.8972
_exptl_absorpt_process_details   ?

_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            21664
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         26.50
_reflns_number_total             10862
_reflns_number_gt                8954
_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)+(0.0138P)²+0.6893P] 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         10862
_refine_ls_number_parameters     757
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0737
_refine_ls_wR_factor_gt          0.0690
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.030
_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 0.14492(2) 0.12198(3) 0.355557(8) 0.00944(6) Uani 1 1 d . . .
La2 La -0.05687(2) 0.13130(3) 0.149120(7) 0.00854(6) Uani 1 1 d . . .
K3 K -0.26362(10) 0.12342(12) 0.27820(3) 0.0189(2) Uani 1 1 d . . .
K5 K -0.52045(10) 0.44340(11) 0.09971(3) 0.0171(2) Uani 1 1 d . . .
K1 K -0.30325(10) 0.40106(11) 0.36565(3) 0.0173(2) Uani 1 1 d . . .
K2 K -0.14638(10) 0.63296(11) 0.29468(3) 0.0171(2) Uani 1 1 d . . .
K4 K 0.27676(11) -0.03824(11) 0.23108(3) 0.0188(2) Uani 1 1 d . . .
P1 P -0.03486(11) 0.29131(12) 0.25115(3) 0.0095(2) Uani 1 1 d . . .
K6 K 0.27761(11) -0.60641(12) 0.22332(4) 0.0266(2) Uani 1 1 d . . .
O7 O -0.0084(3) 0.4017(3) 0.36054(9) 0.0138(6) Uani 1 1 d . . .
O9 O 0.3594(3) 0.1957(3) 0.32860(9) 0.0165(7) Uani 1 1 d . . .
O21 O 0.1087(3) 0.2249(3) 0.27608(9) 0.0128(6) Uani 1 1 d . . .
O16 O 0.2867(3) -0.3651(3) 0.15570(10) 0.0183(7) Uani 1 1 d . . .
O13 O -0.2207(3) 0.2107(3) 0.08429(9) 0.0147(6) Uani 1 1 d . . .
O17 O 0.1934(3) 0.1424(3) 0.15128(9) 0.0135(6) Uani 1 1 d . . .
O15 O 0.1321(3) -0.1355(3) 0.17349(9) 0.0135(6) Uani 1 1 d . . .
O22 O -0.0445(3) 0.1773(3) 0.22393(9) 0.0118(6) Uani 1 1 d . . .
O5 O 0.3405(3) -0.1038(3) 0.32216(9) 0.0176(7) Uani 1 1 d . . .
O19 O -0.1720(3) 0.4282(3) 0.14676(9) 0.0153(6) Uani 1 1 d . . .
O23 O -0.0151(3) 0.4248(3) 0.21615(9) 0.0155(6) Uani 1 1 d D . .
O3 O -0.0615(3) 0.1603(3) 0.41584(10) 0.0235(7) Uani 1 1 d . . .
O11 O -0.1928(3) -0.0103(3) 0.19981(9) 0.0154(6) Uani 1 1 d . . .
O20 O -0.3369(3) 0.6199(3) 0.10432(10) 0.0197(7) Uani 1 1 d . . .
O4W O 0.4828(3) 0.0979(4) 0.24696(10) 0.0225(7) Uani 1 1 d D . .
O12 O -0.2924(3) -0.1766(3) 0.22201(9) 0.0172(7) Uani 1 1 d . . .
O2W O 0.5199(3) -0.2653(4) 0.18787(11) 0.0224(7) Uani 1 1 d D . .
C21 C 0.2344(5) 0.2438(5) 0.13196(13) 0.0133(9) Uani 1 1 d . . .
O14 O -0.3652(3) 0.1918(4) 0.03694(10) 0.0238(7) Uani 1 1 d . . .
O24 O -0.1768(3) 0.3622(3) 0.28020(9) 0.0144(6) Uani 1 1 d . . .
C17 C -0.2849(4) 0.1411(5) 0.06917(13) 0.0139(9) Uani 1 1 d . . .
O8 O -0.1575(3) 0.5586(3) 0.40856(10) 0.0222(7) Uani 1 1 d . . .
O2 O -0.1288(4) -0.1384(4) 0.33047(13) 0.0420(10) Uani 1 1 d . . .
C1 C -0.0384(5) -0.0996(5) 0.34455(15) 0.0210(10) Uani 1 1 d . . .
O1 O -0.0330(4) 0.0261(4) 0.33331(11) 0.0303(8) Uani 1 1 d . . .
O6 O 0.5600(3) -0.3044(3) 0.31983(10) 0.0226(7) Uani 1 1 d . . .
C26 C 0.0683(5) -0.0782(5) 0.05525(13) 0.0147(9) Uani 1 1 d . . .
H26A H 0.1398 -0.1362 0.0331 0.018 Uiso 1 1 calc R . .
H26B H -0.0089 0.0086 0.0396 0.018 Uiso 1 1 calc R . .
N1 N 0.1313(4) -0.1427(4) 0.40534(11) 0.0165(8) Uani 1 1 d . . .
N4 N -0.1231(4) -0.0954(4) 0.11581(10) 0.0106(7) Uani 1 1 d . . .
C7 C -0.0379(5) 0.4532(5) 0.39814(14) 0.0143(9) Uani 1 1 d . . .
O4 O -0.2238(3) 0.0834(4) 0.45794(11) 0.0260(8) Uani 1 1 d . . .
N2 N 0.3971(4) -0.0626(4) 0.40602(11) 0.0144(8) Uani 1 1 d . . .
C15 C -0.2150(4) -0.1239(5) 0.19512(13) 0.0120(9) Uani 1 1 d . . .
C19 C 0.2283(4) -0.2259(5) 0.14754(14) 0.0132(9) Uani 1 1 d . . .
N5 N 0.1478(4) -0.0237(4) 0.08215(11) 0.0112(7) Uani 1 1 d . . .
C10 C 0.3063(5) 0.3466(5) 0.38754(14) 0.0154(9) Uani 1 1 d . . .
H10A H 0.3674 0.3615 0.4074 0.018 Uiso 1 1 calc R . .
H10B H 0.2352 0.4458 0.3757 0.018 Uiso 1 1 calc R . .
C23 C -0.2142(5) 0.5059(5) 0.10981(14) 0.0126(9) Uani 1 1 d . . .
C24 C -0.1109(4) 0.4546(5) 0.06864(13) 0.0137(9) Uani 1 1 d . . .
H24A H -0.1652 0.4358 0.0474 0.016 Uiso 1 1 calc R . .
H24B H -0.0811 0.5345 0.0547 0.016 Uiso 1 1 calc R . .
N6 N 0.0250(4) 0.3157(4) 0.07986(11) 0.0119(7) Uani 1 1 d . . .
C27 C 0.0863(4) 0.2341(5) 0.03990(13) 0.0128(9) Uani 1 1 d . . .
H27A H 0.1291 0.2909 0.0181 0.015 Uiso 1 1 calc R . .
H27B H 0.0051 0.2271 0.0266 0.015 Uiso 1 1 calc R . .
C11 C 0.2810(5) -0.2521(5) 0.42051(14) 0.0188(10) Uani 1 1 d . . .
H11A H 0.3414 -0.3046 0.3958 0.023 Uiso 1 1 calc R . .
H11B H 0.2683 -0.3267 0.4436 0.023 Uiso 1 1 calc R . .
C9 C 0.4080(5) 0.2685(5) 0.34927(14) 0.0153(9) Uani 1 1 d . . .
C5 C 0.4713(5) -0.1882(5) 0.33609(14) 0.0148(9) Uani 1 1 d . . .
C3 C -0.0988(5) 0.0606(5) 0.43827(13) 0.0144(9) Uani 1 1 d . . .
C18 C -0.2697(4) -0.0098(5) 0.09506(14) 0.0142(9) Uani 1 1 d . . .
H18A H -0.3503 0.0081 0.1182 0.017 Uiso 1 1 calc R . .
H18B H -0.2815 -0.0712 0.0751 0.017 Uiso 1 1 calc R . .
C25 C -0.0044(5) -0.1756(5) 0.08264(13) 0.0147(9) Uani 1 1 d . . .
H25A H -0.0480 -0.2119 0.0627 0.018 Uiso 1 1 calc R . .
H25B H 0.0729 -0.2630 0.0980 0.018 Uiso 1 1 calc R . .
C16 C -0.1403(5) -0.2023(5) 0.15343(13) 0.0127(9) Uani 1 1 d . . .
H16A H -0.0419 -0.2814 0.1602 0.015 Uiso 1 1 calc R . .
H16B H -0.2008 -0.2494 0.1450 0.015 Uiso 1 1 calc R . .
C12 C 0.3624(5) -0.1738(5) 0.43842(14) 0.0203(10) Uani 1 1 d . . .
H12A H 0.3012 -0.1227 0.4633 0.024 Uiso 1 1 calc R . .
H12B H 0.4560 -0.2503 0.4498 0.024 Uiso 1 1 calc R . .
C28 C 0.2066(4) 0.0761(5) 0.05172(13) 0.0141(9) Uani 1 1 d . . .
H28A H 0.2501 0.0301 0.0246 0.017 Uiso 1 1 calc R . .
H28B H 0.2862 0.0837 0.0658 0.017 Uiso 1 1 calc R . .
C6 C 0.5218(5) -0.1407(5) 0.37404(14) 0.0201(10) Uani 1 1 d . . .
H6A H 0.5959 -0.2299 0.3899 0.024 Uiso 1 1 calc R . .
H6B H 0.5704 -0.0741 0.3617 0.024 Uiso 1 1 calc R . .
C8 C 0.0785(4) 0.3748(5) 0.43296(13) 0.0134(9) Uani 1 1 d . . .
H8A H 0.0981 0.4500 0.4450 0.016 Uiso 1 1 calc R . .
H8B H 0.0389 0.3225 0.4572 0.016 Uiso 1 1 calc R . .
C22 C 0.1374(5) 0.3570(5) 0.09603(14) 0.0159(9) Uani 1 1 d . . .
H22A H 0.0845 0.4538 0.1075 0.019 Uiso 1 1 calc R . .
H22B H 0.2032 0.3700 0.0708 0.019 Uiso 1 1 calc R . .
C20 C 0.2742(4) -0.1526(5) 0.10352(14) 0.0153(9) Uani 1 1 d . . .
H20A H 0.3491 -0.1183 0.1089 0.018 Uiso 1 1 calc R . .
H20B H 0.3207 -0.2286 0.0831 0.018 Uiso 1 1 calc R . .
C2 C 0.0755(5) -0.2122(5) 0.37624(17) 0.0271(11) Uani 1 1 d . . .
H2A H 0.0301 -0.2736 0.3948 0.033 Uiso 1 1 calc R . .
H2B H 0.1606 -0.2789 0.3590 0.033 Uiso 1 1 calc R . .
C4 C 0.0242(5) -0.0989(5) 0.44495(15) 0.0254(11) Uani 1 1 d . . .
H4A H 0.0804 -0.1072 0.4701 0.030 Uiso 1 1 calc R . .
H4B H -0.0225 -0.1697 0.4523 0.030 Uiso 1 1 calc R . .
O10W O 0.3214(4) 0.5699(4) 0.02403(10) 0.0286(8) Uani 1 1 d D . .
O8W O 0.5753(4) 0.3754(4) 0.45320(11) 0.0242(7) Uani 1 1 d D . .
O6W O 0.5594(4) 0.4611(4) 0.23839(12) 0.0302(8) Uani 1 1 d D . .
O9W O 0.6971(4) 0.5352(4) 0.49264(10) 0.0268(8) Uani 1 1 d D . .
O7W O 0.3248(5) 0.6257(7) 0.2971(2) 0.091(2) Uani 1 1 d D . .
O18 O 0.3441(3) 0.2641(4) 0.14084(10) 0.0240(7) Uani 1 1 d . . .
O10 O 0.5273(3) 0.2816(4) 0.33898(10) 0.0262(8) Uani 1 1 d . . .
O5W O 0.6182(3) 0.6983(4) 0.01291(11) 0.0297(8) Uani 1 1 d D . .
N3 N 0.2208(4) 0.2652(4) 0.41374(11) 0.0122(7) Uani 1 1 d . . .
C14 C 0.4446(5) 0.0275(5) 0.43156(15) 0.0196(10) Uani 1 1 d . . .
H14A H 0.5033 -0.0384 0.4560 0.024 Uiso 1 1 calc R . .
H14B H 0.5080 0.0679 0.4121 0.024 Uiso 1 1 calc R . .
C13 C 0.3107(5) 0.1554(5) 0.44967(14) 0.0172(10) Uani 1 1 d . . .
H13A H 0.2473 0.1148 0.4691 0.021 Uiso 1 1 calc R . .
H13B H 0.3450 0.2073 0.4673 0.021 Uiso 1 1 calc R . .
O3W O 0.0931(4) -0.3233(4) 0.25034(11) 0.0301(8) Uani 1 1 d D . .
O1W O -0.3656(3) 0.2815(4) 0.17324(10) 0.0220(7) Uani 1 1 d D . .
H4WA H 0.546(4) 0.008(2) 0.2434(12) 0.026 Uiso 1 1 d D . .
H8WA H 0.636(3) 0.2824(17) 0.4540(15) 0.026 Uiso 1 1 d D . .
H9WA H 0.652(4) 0.494(5) 0.4815(12) 0.026 Uiso 1 1 d D . .
H4WB H 0.455(4) 0.104(4) 0.2743(5) 0.026 Uiso 1 1 d D . .
H1WA H -0.388(5) 0.345(3) 0.1921(11) 0.026 Uiso 1 1 d D . .
H9WB H 0.748(4) 0.566(5) 0.4725(9) 0.026 Uiso 1 1 d D . .
H10C H 0.340(5) 0.631(3) 0.0040(10) 0.026 Uiso 1 1 d D . .
H2WA H 0.563(4) -0.304(5) 0.1642(9) 0.026 Uiso 1 1 d D . .
H2WB H 0.581(3) -0.244(5) 0.2004(12) 0.026 Uiso 1 1 d D . .
H3WB H 0.158(4) -0.329(5) 0.2670(11) 0.026 Uiso 1 1 d D . .
H5WA H 0.617(4) 0.703(5) 0.0405(5) 0.026 Uiso 1 1 d D . .
H8WB H 0.491(2) 0.383(4) 0.4661(13) 0.026 Uiso 1 1 d D . .
H5WB H 0.536(3) 0.761(4) 0.0023(11) 0.026 Uiso 1 1 d D . .
H1WB H -0.385(5) 0.207(3) 0.1857(11) 0.026 Uiso 1 1 d D . .
H10D H 0.337(5) 0.489(3) 0.0131(12) 0.026 Uiso 1 1 d D . .
H6WB H 0.631(4) 0.443(4) 0.2546(13) 0.026 Uiso 1 1 d D . .
H23 H -0.079(4) 0.448(5) 0.1971(12) 0.026 Uiso 1 1 d D . .
H6WA H 0.528(5) 0.552(2) 0.2260(13) 0.026 Uiso 1 1 d D . .
H3WA H 0.091(5) -0.261(4) 0.2272(8) 0.026 Uiso 1 1 d D . .
H7WA H 0.355(4) 0.678(5) 0.3106(14) 0.026 Uiso 1 1 d D . .
H7WB H 0.398(3) 0.578(5) 0.2786(13) 0.026 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 O21 2.478(3) . ?
La1 O5 2.505(3) . ?
La1 O3 2.507(3) . ?
La1 O1 2.507(3) . ?
La1 O9 2.513(3) . ?
La1 O7 2.533(3) . ?
La1 N3 2.772(3) . ?
La1 N2 2.832(3) . ?
La1 N1 2.842(4) . ?
La1 K1 4.0848(10) . ?
La1 K4 4.1844(9) . ?
La2 O22 2.420(2) . ?
La2 O13 2.513(3) . ?
La2 O17 2.515(3) . ?
La2 O15 2.543(3) . ?
La2 O11 2.548(3) . ?
La2 O19 2.637(3) . ?
La2 N5 2.813(3) . ?
La2 O1W 2.814(3) . ?
La2 N6 2.827(3) . ?
La2 N4 2.920(3) . ?
La2 K4 3.9732(10) . ?
La2 K3 4.2049(10) . ?
K3 O2 2.690(4) . ?
K3 O10 2.709(3) 1_455 ?
K3 O1 2.728(3) . ?
K3 O22 2.732(3) . ?
K3 O11 2.781(3) . ?
K3 O24 2.827(3) . ?
K3 O4W 2.890(3) 1_455 ?
K3 C1 3.058(5) . ?
K3 O6W 3.139(4) 1_455 ?
K3 P1 3.2717(14) . ?
K3 O1W 3.395(3) . ?
K3 C9 3.535(4) 1_455 ?
K5 O16 2.692(3) 1_465 ?
K5 O18 2.706(3) 1_455 ?
K5 O1W 2.740(3) . ?
K5 O10W 2.757(3) 1_455 ?
K5 O13 2.900(3) . ?
K5 O20 3.011(3) . ?
K5 C17 3.093(4) . ?
K5 O14 3.113(3) . ?
K5 C23 3.371(4) . ?
K5 K6 4.0948(14) 1_465 ?
K1 O10 2.663(3) 1_455 ?
K1 O24 2.755(3) . ?
K1 O8W 2.805(3) 1_455 ?
K1 O6 2.830(3) 1_465 ?
K1 O7 2.883(3) . ?
K1 O3 2.923(3) . ?
K1 O8 3.022(3) . ?
K1 C7 3.155(4) . ?
K1 K2 3.5832(14) . ?
K2 O6 2.717(3) 1_465 ?
K2 O2 2.724(3) 1_565 ?
K2 O3W 2.727(3) 1_565 ?
K2 O7 2.763(3) . ?
K2 O12 2.765(3) 1_565 ?
K2 O24 2.906(3) . ?
K2 O23 3.184(3) . ?
K2 C7 3.413(4) . ?
K2 O8 3.428(3) . ?
K2 P1 3.4897(14) . ?
K2 C15 3.492(4) 1_565 ?
K4 O17 2.760(3) . ?
K4 O5 2.832(3) . ?
K4 O2W 2.839(3) . ?
K4 O21 2.872(3) . ?
K4 O15 2.881(3) . ?
K4 O22 2.973(3) . ?
K4 O4W 2.976(3) . ?
K4 P1 3.4638(14) . ?
K4 K6 4.2167(15) 1_565 ?
P1 O24 1.511(3) . ?
P1 O21 1.521(3) . ?
P1 O22 1.535(3) . ?
P1 O23 1.617(3) . ?
P1 K6 3.5846(15) 1_565 ?
K6 O4W 2.783(3) 1_545 ?
K6 O23 2.791(3) 1_545 ?
K6 O3W 2.791(4) . ?
K6 O18 2.876(3) 1_545 ?
K6 O16 2.909(3) . ?
K6 O21 2.985(3) 1_545 ?
K6 O6W 3.205(3) 1_545 ?
K6 C21 3.495(4) 1_545 ?
K6 P1 3.5846(15) 1_545 ?
K6 K5 4.0948(15) 1_645 ?
K6 K4 4.2167(15) 1_545 ?
K6 K2 4.3249(14) 1_545 ?
O7 C7 1.278(5) . ?
O9 C9 1.281(4) . ?
O21 K6 2.985(3) 1_565 ?
O16 C19 1.235(5) . ?
O16 K5 2.692(3) 1_645 ?
O13 C17 1.270(5) . ?
O17 C21 1.263(5) . ?
O15 C19 1.279(5) . ?
O5 C5 1.278(5) . ?
O19 C23 1.263(5) . ?
O23 K6 2.791(3) 1_565 ?
O3 C3 1.261(5) . ?
O11 C15 1.257(5) . ?
O20 C23 1.257(5) . ?
O4W K6 2.783(3) 1_565 ?
O4W K3 2.890(3) 1_655 ?
O12 C15 1.250(5) . ?
O12 K2 2.765(3) 1_545 ?
C21 O18 1.243(5) . ?
C21 C22 1.521(6) . ?
C21 K6 3.495(4) 1_565 ?
O14 C17 1.239(5) . ?
C17 C18 1.522(6) . ?
O8 C7 1.239(5) . ?
O2 C1 1.245(5) . ?
O2 K2 2.724(3) 1_545 ?
C1 O1 1.250(5) . ?
C1 C2 1.511(6) . ?
O6 C5 1.241(5) . ?
O6 K2 2.717(3) 1_645 ?
O6 K1 2.830(3) 1_645 ?
C26 N5 1.489(5) . ?
C26 C25 1.517(6) . ?
N1 C2 1.476(5) . ?
N1 C11 1.482(5) . ?
N1 C4 1.490(5) . ?
N4 C16 1.472(5) . ?
N4 C25 1.479(5) . ?
N4 C18 1.484(5) . ?
C7 C8 1.522(5) . ?
O4 C3 1.243(5) . ?
N2 C12 1.475(6) . ?
N2 C6 1.479(5) . ?
N2 C14 1.506(5) . ?
C15 C16 1.533(5) . ?
C15 K2 3.492(4) 1_545 ?
C19 C20 1.530(6) . ?
N5 C20 1.474(5) . ?
N5 C28 1.489(5) . ?
C10 N3 1.478(5) . ?
C10 C9 1.515(5) . ?
C23 C24 1.521(5) . ?
C24 N6 1.476(5) . ?
N6 C22 1.483(5) . ?
N6 C27 1.487(5) . ?
C27 C28 1.519(6) . ?
C11 C12 1.513(6) . ?
C9 O10 1.230(5) . ?
C9 K3 3.535(4) 1_655 ?
C5 C6 1.519(5) . ?
C3 C4 1.520(6) . ?
C8 N3 1.476(5) . ?
O10W K5 2.757(3) 1_655 ?
O8W K1 2.805(3) 1_655 ?
O6W K3 3.139(4) 1_655 ?
O6W K6 3.205(3) 1_565 ?
O18 K5 2.706(3) 1_655 ?
O18 K6 2.876(3) 1_565 ?
O10 K1 2.663(3) 1_655 ?
O10 K3 2.709(3) 1_655 ?
N3 C13 1.482(5) . ?
C14 C13 1.501(6) . ?
O3W K2 2.727(3) 1_545 ?

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
O21 La1 O5 82.03(9) . . ?
O21 La1 O3 125.44(10) . . ?
O5 La1 O3 134.59(10) . . ?
O21 La1 O1 76.03(10) . . ?
O5 La1 O1 83.13(10) . . ?
O3 La1 O1 72.11(11) . . ?
O21 La1 O9 73.48(9) . . ?
O5 La1 O9 75.29(9) . . ?
O3 La1 O9 141.80(9) . . ?
O1 La1 O9 144.60(10) . . ?
O21 La1 O7 78.10(9) . . ?
O5 La1 O7 155.37(10) . . ?
O3 La1 O7 69.74(10) . . ?
O1 La1 O7 105.76(10) . . ?
O9 La1 O7 85.15(9) . . ?
O21 La1 N3 121.39(10) . . ?
O5 La1 N3 121.05(9) . . ?
O3 La1 N3 78.12(10) . . ?
O1 La1 N3 150.12(11) . . ?
O9 La1 N3 64.31(9) . . ?
O7 La1 N3 60.24(9) . . ?
O21 La1 N2 134.93(9) . . ?
O5 La1 N2 63.05(9) . . ?
O3 La1 N2 99.61(10) . . ?
O1 La1 N2 123.02(10) . . ?
O9 La1 N2 70.83(10) . . ?
O7 La1 N2 124.35(9) . . ?
N3 La1 N2 64.11(10) . . ?
O21 La1 N1 131.91(9) . . ?
O5 La1 N1 71.66(10) . . ?
O3 La1 N1 63.17(10) . . ?
O1 La1 N1 61.71(10) . . ?
O9 La1 N1 132.86(10) . . ?
O7 La1 N1 132.88(9) . . ?
N3 La1 N1 106.67(10) . . ?
N2 La1 N1 64.58(10) . . ?
O21 La1 K1 81.05(6) . . ?
O5 La1 K1 145.29(6) . . ?
O3 La1 K1 45.23(7) . . ?
O1 La1 K1 63.46(8) . . ?
O9 La1 K1 127.40(7) . . ?
O7 La1 K1 44.38(6) . . ?
N3 La1 K1 93.61(7) . . ?
N2 La1 K1 143.40(7) . . ?
N1 La1 K1 98.27(7) . . ?
O21 La1 K4 42.05(6) . . ?
O5 La1 K4 41.25(7) . . ?
O3 La1 K4 140.37(7) . . ?
O1 La1 K4 68.29(8) . . ?
O9 La1 K4 77.06(6) . . ?
O7 La1 K4 120.09(6) . . ?
N3 La1 K4 141.33(7) . . ?
N2 La1 K4 102.73(7) . . ?
N1 La1 K4 98.10(7) . . ?
K1 La1 K4 111.932(19) . . ?
O22 La2 O13 144.44(9) . . ?
O22 La2 O17 73.76(9) . . ?
O13 La2 O17 127.97(9) . . ?
O22 La2 O15 84.56(9) . . ?
O13 La2 O15 126.19(8) . . ?
O17 La2 O15 72.72(9) . . ?
O22 La2 O11 74.37(9) . . ?
O13 La2 O11 97.50(9) . . ?
O17 La2 O11 133.09(9) . . ?
O15 La2 O11 70.81(9) . . ?
O22 La2 O19 74.66(9) . . ?
O13 La2 O19 79.25(8) . . ?
O17 La2 O19 85.48(9) . . ?
O15 La2 O19 153.42(8) . . ?
O11 La2 O19 117.63(9) . . ?
O22 La2 N5 136.76(9) . . ?
O13 La2 N5 78.13(9) . . ?
O17 La2 N5 69.35(9) . . ?
O15 La2 N5 63.72(9) . . ?
O11 La2 N5 116.95(9) . . ?
O19 La2 N5 122.81(9) . . ?
O22 La2 O1W 79.63(9) . . ?
O13 La2 O1W 66.84(9) . . ?
O17 La2 O1W 142.56(8) . . ?
O15 La2 O1W 130.66(9) . . ?
O11 La2 O1W 59.96(9) . . ?
O19 La2 O1W 62.08(9) . . ?
N5 La2 O1W 143.30(9) . . ?
O22 La2 N6 115.54(9) . . ?
O13 La2 N6 67.58(9) . . ?
O17 La2 N6 62.19(9) . . ?
O15 La2 N6 120.14(9) . . ?
O11 La2 N6 164.71(9) . . ?
O19 La2 N6 58.07(9) . . ?
N5 La2 N6 64.77(10) . . ?
O1W La2 N6 108.83(10) . . ?
O22 La2 N4 131.85(9) . . ?
O13 La2 N4 61.12(9) . . ?
O17 La2 N4 128.90(9) . . ?
O15 La2 N4 68.47(9) . . ?
O11 La2 N4 59.59(9) . . ?
O19 La2 N4 138.08(9) . . ?
N5 La2 N4 64.30(9) . . ?
O1W La2 N4 88.52(9) . . ?
N6 La2 N4 112.48(9) . . ?
O22 La2 K4 48.26(6) . . ?
O13 La2 K4 166.91(6) . . ?
O17 La2 K4 43.50(7) . . ?
O15 La2 K4 46.33(6) . . ?
O11 La2 K4 89.64(6) . . ?
O19 La2 K4 107.16(6) . . ?
N5 La2 K4 88.86(7) . . ?
O1W La2 K4 126.20(6) . . ?
N6 La2 K4 105.65(7) . . ?
N4 La2 K4 114.47(7) . . ?
O22 La2 K3 37.82(6) . . ?
O13 La2 K3 117.94(7) . . ?
O17 La2 K3 110.38(6) . . ?
O15 La2 K3 86.73(6) . . ?
O11 La2 K3 39.89(6) . . ?
O19 La2 K3 86.83(6) . . ?
N5 La2 K3 149.55(7) . . ?
O1W La2 K3 53.51(7) . . ?
N6 La2 K3 143.78(7) . . ?
N4 La2 K3 99.38(7) . . ?
K4 La2 K3 74.35(2) . . ?
O2 K3 O10 98.86(12) . 1_455 ?
O2 K3 O1 48.03(9) . . ?
O10 K3 O1 93.70(10) 1_455 . ?
O2 K3 O22 107.73(11) . . ?
O10 K3 O22 133.02(9) 1_455 . ?
O1 K3 O22 77.59(9) . . ?
O2 K3 O11 94.63(10) . . ?
O10 K3 O11 149.82(9) 1_455 . ?
O1 K3 O11 115.18(10) . . ?
O22 K3 O11 66.04(8) . . ?
O2 K3 O24 118.98(9) . . ?
O10 K3 O24 79.35(9) 1_455 . ?
O1 K3 O24 71.06(9) . . ?
O22 K3 O24 54.00(8) . . ?
O11 K3 O24 116.98(9) . . ?
O2 K3 O4W 104.17(10) . 1_455 ?
O10 K3 O4W 83.39(9) 1_455 1_455 ?
O1 K3 O4W 151.42(10) . 1_455 ?
O22 K3 O4W 124.43(9) . 1_455 ?
O11 K3 O4W 67.13(8) . 1_455 ?
O24 K3 O4W 135.33(9) . 1_455 ?
O2 K3 C1 23.93(10) . . ?
O10 K3 C1 96.87(11) 1_455 . ?
O1 K3 C1 24.10(10) . . ?
O22 K3 C1 92.87(11) . . ?
O11 K3 C1 106.05(10) . . ?
O24 K3 C1 95.11(10) . . ?
O4W K3 C1 127.84(11) 1_455 . ?
O2 K3 O6W 166.61(11) . 1_455 ?
O10 K3 O6W 69.08(10) 1_455 1_455 ?
O1 K3 O6W 124.71(9) . 1_455 ?
O22 K3 O6W 78.43(9) . 1_455 ?
O11 K3 O6W 98.76(9) . 1_455 ?
O24 K3 O6W 54.56(8) . 1_455 ?
O4W K3 O6W 80.82(9) 1_455 1_455 ?
C1 K3 O6W 147.67(10) . 1_455 ?
O2 K3 P1 110.30(8) . . ?
O10 K3 P1 106.58(7) 1_455 . ?
O1 K3 P1 66.25(7) . . ?
O22 K3 P1 27.82(5) . . ?
O11 K3 P1 93.66(7) . . ?
O24 K3 P1 27.46(5) . . ?
O4W K3 P1 141.78(8) 1_455 . ?
C1 K3 P1 88.33(9) . . ?
O6W K3 P1 69.43(7) 1_455 . ?
O2 K3 O1W 144.80(10) . . ?
O10 K3 O1W 110.49(9) 1_455 . ?
O1 K3 O1W 143.17(9) . . ?
O22 K3 O1W 65.58(8) . . ?
O11 K3 O1W 50.43(8) . . ?
O24 K3 O1W 86.14(8) . . ?
O4W K3 O1W 62.07(8) 1_455 . ?
C1 K3 O1W 152.32(10) . . ?
O6W K3 O1W 48.49(8) 1_455 . ?
P1 K3 O1W 80.09(6) . . ?
O2 K3 C9 95.87(12) . 1_455 ?
O10 K3 C9 16.95(9) 1_455 1_455 ?
O1 K3 C9 104.19(10) . 1_455 ?
O22 K3 C9 147.66(10) . 1_455 ?
O11 K3 C9 134.92(9) . 1_455 ?
O24 K3 C9 95.40(9) . 1_455 ?
O4W K3 C9 67.79(9) 1_455 1_455 ?
C1 K3 C9 100.94(11) . 1_455 ?
O6W K3 C9 74.28(10) 1_455 1_455 ?
P1 K3 C9 122.84(7) . 1_455 ?
O1W K3 C9 106.48(9) . 1_455 ?
O16 K5 O18 81.95(10) 1_465 1_455 ?
O16 K5 O1W 86.30(9) 1_465 . ?
O18 K5 O1W 72.12(9) 1_455 . ?
O16 K5 O10W 98.01(10) 1_465 1_455 ?
O18 K5 O10W 101.81(10) 1_455 1_455 ?
O1W K5 O10W 172.09(10) . 1_455 ?
O16 K5 O13 146.80(9) 1_465 . ?
O18 K5 O13 98.63(9) 1_455 . ?
O1W K5 O13 62.87(9) . . ?
O10W K5 O13 114.12(9) 1_455 . ?
O16 K5 O20 82.96(9) 1_465 . ?
O18 K5 O20 149.82(9) 1_455 . ?
O1W K5 O20 80.96(9) . . ?
O10W K5 O20 106.08(10) 1_455 . ?
O13 K5 O20 80.41(8) . . ?
O16 K5 C17 157.88(11) 1_465 . ?
O18 K5 C17 82.34(11) 1_455 . ?
O1W K5 C17 74.11(10) . . ?
O10W K5 C17 100.36(11) 1_455 . ?
O13 K5 C17 24.20(9) . . ?
O20 K5 C17 103.49(10) . . ?
O16 K5 O14 164.72(9) 1_465 . ?
O18 K5 O14 84.70(9) 1_455 . ?
O1W K5 O14 96.65(9) . . ?
O10W K5 O14 77.48(9) 1_455 . ?
O13 K5 O14 43.19(7) . . ?
O20 K5 O14 112.29(8) . . ?
C17 K5 O14 23.02(9) . . ?
O16 K5 C23 98.18(9) 1_465 . ?
O18 K5 C23 138.59(10) 1_455 . ?
O1W K5 C23 66.59(10) . . ?
O10W K5 C23 118.98(11) 1_455 . ?
O13 K5 C23 59.70(9) . . ?
O20 K5 C23 21.79(8) . . ?
C17 K5 C23 83.57(11) . . ?
O14 K5 C23 96.73(9) . . ?
O16 K5 K6 45.13(7) 1_465 1_465 ?
O18 K5 K6 44.46(7) 1_455 1_465 ?
O1W K5 K6 56.13(7) . 1_465 ?
O10W K5 K6 123.13(8) 1_455 1_465 ?
O13 K5 K6 115.11(7) . 1_465 ?
O20 K5 K6 108.47(6) . 1_465 ?
C17 K5 K6 113.42(9) . 1_465 ?
O14 K5 K6 125.59(7) . 1_465 ?
C23 K5 K6 109.44(8) . 1_465 ?
O16 K5 La2 116.70(7) 1_465 . ?
O18 K5 La2 94.70(7) 1_455 . ?
O1W K5 La2 35.41(6) . . ?
O10W K5 La2 143.36(7) 1_455 . ?
O13 K5 La2 30.15(5) . . ?
O20 K5 La2 69.29(6) . . ?
C17 K5 La2 49.51(8) . . ?
O14 K5 La2 71.71(5) . . ?
C23 K5 La2 48.09(7) . . ?
K6 K5 La2 91.37(2) 1_465 . ?
O10 K1 O24 81.47(9) 1_455 . ?
O10 K1 O8W 90.03(10) 1_455 1_455 ?
O24 K1 O8W 167.48(10) . 1_455 ?
O10 K1 O6 98.40(10) 1_455 1_465 ?
O24 K1 O6 77.37(9) . 1_465 ?
O8W K1 O6 113.17(9) 1_455 1_465 ?
O10 K1 O7 146.04(9) 1_455 . ?
O24 K1 O7 70.92(8) . . ?
O8W K1 O7 113.38(9) 1_455 . ?
O6 K1 O7 94.53(9) 1_465 . ?
O10 K1 O3 108.35(10) 1_455 . ?
O24 K1 O3 99.98(9) . . ?
O8W K1 O3 73.90(9) 1_455 . ?
O6 K1 O3 152.51(9) 1_465 . ?
O7 K1 O3 59.50(8) . . ?
O10 K1 O8 169.53(9) 1_455 . ?
O24 K1 O8 108.28(9) . . ?
O8W K1 O8 80.94(9) 1_455 . ?
O6 K1 O8 80.50(9) 1_465 . ?
O7 K1 O8 44.17(7) . . ?
O3 K1 O8 74.35(8) . . ?
O10 K1 C7 164.78(11) 1_455 . ?
O24 K1 C7 94.22(10) . . ?
O8W K1 C7 91.63(10) 1_455 . ?
O6 K1 C7 94.85(10) 1_465 . ?
O7 K1 C7 23.89(9) . . ?
O3 K1 C7 57.82(10) . . ?
O8 K1 C7 23.01(9) . . ?
O10 K1 K2 124.89(8) 1_455 . ?
O24 K1 K2 52.62(6) . . ?
O8W K1 K2 139.38(7) 1_455 . ?
O6 K1 K2 48.40(6) 1_465 . ?
O7 K1 K2 49.13(6) . . ?
O3 K1 K2 108.18(7) . . ?
O8 K1 K2 61.85(6) . . ?
C7 K1 K2 60.46(8) . . ?
O10 K1 K3 42.63(7) 1_455 . ?
O24 K1 K3 45.24(6) . . ?
O8W K1 K3 122.98(7) 1_455 . ?
O6 K1 K3 105.04(6) 1_465 . ?
O7 K1 K3 103.64(6) . . ?
O3 K1 K3 90.93(6) . . ?
O8 K1 K3 147.76(6) . . ?
C7 K1 K3 126.08(8) . . ?
K2 K1 K3 97.64(3) . . ?
O10 K1 La1 111.96(7) 1_455 . ?
O24 K1 La1 64.39(6) . . ?
O8W K1 La1 111.14(7) 1_455 . ?
O6 K1 La1 125.37(7) 1_465 . ?
O7 K1 La1 37.91(6) . . ?
O3 K1 La1 37.51(6) . . ?
O8 K1 La1 76.54(6) . . ?
C7 K1 La1 53.55(8) . . ?
K2 K1 La1 77.12(2) . . ?
K3 K1 La1 74.58(2) . . ?
O6 K2 O2 97.49(10) 1_465 1_565 ?
O6 K2 O3W 157.50(11) 1_465 1_565 ?
O2 K2 O3W 74.02(12) 1_565 1_565 ?
O6 K2 O7 99.95(10) 1_465 . ?
O2 K2 O7 97.77(10) 1_565 . ?
O3W K2 O7 101.82(10) 1_565 . ?
O6 K2 O12 77.82(9) 1_465 1_565 ?
O2 K2 O12 92.95(10) 1_565 1_565 ?
O3W K2 O12 81.80(10) 1_565 1_565 ?
O7 K2 O12 169.25(9) . 1_565 ?
O6 K2 O24 76.69(8) 1_465 . ?
O2 K2 O24 165.35(11) 1_565 . ?
O3W K2 O24 116.15(10) 1_565 . ?
O7 K2 O24 70.46(8) . . ?
O12 K2 O24 98.83(8) 1_565 . ?
O6 K2 O23 113.80(8) 1_465 . ?
O2 K2 O23 143.74(11) 1_565 . ?
O3W K2 O23 70.10(9) 1_565 . ?
O7 K2 O23 94.48(8) . . ?
O12 K2 O23 77.11(8) 1_565 . ?
O24 K2 O23 48.80(8) . . ?
O6 K2 C7 91.37(10) 1_465 . ?
O2 K2 C7 80.32(11) 1_565 . ?
O3W K2 C7 107.23(10) 1_565 . ?
O7 K2 C7 20.64(8) . . ?
O12 K2 C7 166.50(10) 1_565 . ?
O24 K2 C7 86.33(9) . . ?
O23 K2 C7 115.11(9) . . ?
O6 K2 O8 75.02(8) 1_465 . ?
O2 K2 O8 70.38(10) 1_565 . ?
O3W K2 O8 119.47(9) 1_565 . ?
O7 K2 O8 40.33(7) . . ?
O12 K2 O8 145.63(8) 1_565 . ?
O24 K2 O8 95.03(8) . . ?
O23 K2 O8 133.57(8) . . ?
C7 K2 O8 20.87(8) . . ?
O6 K2 P1 101.07(7) 1_465 . ?
O2 K2 P1 160.18(9) 1_565 . ?
O3W K2 P1 90.93(8) 1_565 . ?
O7 K2 P1 72.30(6) . . ?
O12 K2 P1 97.66(6) 1_565 . ?
O24 K2 P1 25.27(5) . . ?
O23 K2 P1 27.56(6) . . ?
C7 K2 P1 92.30(7) . . ?
O8 K2 P1 107.84(6) . . ?
O6 K2 C15 96.09(10) 1_465 1_565 ?
O2 K2 C15 86.05(11) 1_565 1_565 ?
O3W K2 C15 63.03(10) 1_565 1_565 ?
O7 K2 C15 162.85(9) . 1_565 ?
O12 K2 C15 18.84(8) 1_565 1_565 ?
O24 K2 C15 107.79(9) . 1_565 ?
O23 K2 C15 73.35(9) . 1_565 ?
C7 K2 C15 165.21(10) . 1_565 ?
O8 K2 C15 153.07(9) . 1_565 ?
P1 K2 C15 98.74(7) . 1_565 ?
O6 K2 K1 51.16(7) 1_465 . ?
O2 K2 K1 117.09(9) 1_565 . ?
O3W K2 K1 151.21(8) 1_565 . ?
O7 K2 K1 52.10(6) . . ?
O12 K2 K1 121.65(7) 1_565 . ?
O24 K2 K1 48.89(6) . . ?
O23 K2 K1 97.30(6) . . ?
C7 K2 K1 53.54(7) . . ?
O8 K2 K1 51.00(5) . . ?
P1 K2 K1 70.86(3) . . ?
C15 K2 K1 139.84(7) 1_565 . ?
O17 K4 O5 155.99(9) . . ?
O17 K4 O2W 91.69(9) . . ?
O5 K4 O2W 105.18(9) . . ?
O17 K4 O21 88.47(8) . . ?
O5 K4 O21 69.96(8) . . ?
O2W K4 O21 160.78(9) . . ?
O17 K4 O15 64.18(8) . . ?
O5 K4 O15 135.94(9) . . ?
O2W K4 O15 76.07(8) . . ?
O21 K4 O15 120.81(8) . . ?
O17 K4 O22 62.09(8) . . ?
O5 K4 O22 108.34(8) . . ?
O2W K4 O22 143.26(8) . . ?
O21 K4 O22 51.36(7) . . ?
O15 K4 O22 69.54(7) . . ?
O17 K4 O4W 92.96(9) . . ?
O5 K4 O4W 70.52(9) . . ?
O2W K4 O4W 89.94(9) . . ?
O21 K4 O4W 70.86(8) . . ?
O15 K4 O4W 152.27(9) . . ?
O22 K4 O4W 115.05(8) . . ?
O17 K4 P1 71.01(6) . . ?
O5 K4 P1 91.37(6) . . ?
O2W K4 P1 162.70(8) . . ?
O21 K4 P1 25.68(5) . . ?
O15 K4 P1 95.65(6) . . ?
O22 K4 P1 26.20(5) . . ?
O4W K4 P1 90.92(6) . . ?
O17 K4 La2 38.85(6) . . ?
O5 K4 La2 143.33(6) . . ?
O2W K4 La2 106.11(7) . . ?
O21 K4 La2 85.85(6) . . ?
O15 K4 La2 39.67(6) . . ?
O22 K4 La2 37.39(5) . . ?
O4W K4 La2 127.78(7) . . ?
P1 K4 La2 60.40(2) . . ?
O17 K4 La1 123.76(6) . . ?
O5 K4 La1 35.68(6) . . ?
O2W K4 La1 140.29(7) . . ?
O21 K4 La1 35.29(6) . . ?
O15 K4 La1 132.47(6) . . ?
O22 K4 La1 75.47(5) . . ?
O4W K4 La1 72.58(6) . . ?
P1 K4 La1 55.77(2) . . ?
La2 K4 La1 112.82(2) . . ?
O17 K4 K6 64.80(6) . 1_565 ?
O5 K4 K6 91.84(6) . 1_565 ?
O2W K4 K6 118.59(7) . 1_565 ?
O21 K4 K6 45.04(6) . 1_565 ?
O15 K4 K6 127.06(7) . 1_565 ?
O22 K4 K6 75.15(6) . 1_565 ?
O4W K4 K6 41.18(6) . 1_565 ?
P1 K4 K6 54.58(3) . 1_565 ?
La2 K4 K6 89.68(2) . 1_565 ?
La1 K4 K6 70.14(2) . 1_565 ?
O17 K4 K3 88.53(6) . . ?
O5 K4 K3 88.46(6) . . ?
O2W K4 K3 141.87(7) . . ?
O21 K4 K3 57.35(6) . . ?
O15 K4 K3 69.82(6) . . ?
O22 K4 K3 28.54(6) . . ?
O4W K4 K3 128.14(6) . . ?
P1 K4 K3 41.27(2) . . ?
La2 K4 K3 54.965(16) . . ?
La1 K4 K3 64.105(17) . . ?
K6 K4 K3 95.82(3) 1_565 . ?
O24 P1 O21 113.86(15) . . ?
O24 P1 O22 111.98(15) . . ?
O21 P1 O22 112.05(15) . . ?
O24 P1 O23 107.83(17) . . ?
O21 P1 O23 103.13(16) . . ?
O22 P1 O23 107.32(15) . . ?
O24 P1 K3 59.67(11) . . ?
O21 P1 K3 115.98(12) . . ?
O22 P1 K3 56.12(11) . . ?
O23 P1 K3 140.78(11) . . ?
O24 P1 K4 145.91(13) . . ?
O21 P1 K4 54.89(10) . . ?
O22 P1 K4 58.77(11) . . ?
O23 P1 K4 106.18(11) . . ?
K3 P1 K4 94.43(4) . . ?
O24 P1 K2 55.20(11) . . ?
O21 P1 K2 90.25(11) . . ?
O22 P1 K2 157.71(11) . . ?
O23 P1 K2 65.65(10) . . ?
K3 P1 K2 114.87(4) . . ?
K4 P1 K2 142.67(4) . . ?
O24 P1 K6 130.11(11) . 1_565 ?
O21 P1 K6 55.03(11) . 1_565 ?
O22 P1 K6 116.94(11) . 1_565 ?
O23 P1 K6 48.54(10) . 1_565 ?
K3 P1 K6 167.63(4) . 1_565 ?
K4 P1 K6 73.47(3) . 1_565 ?
K2 P1 K6 75.36(3) . 1_565 ?
O4W K6 O23 114.38(10) 1_545 1_545 ?
O4W K6 O3W 147.50(10) 1_545 . ?
O23 K6 O3W 75.45(9) 1_545 . ?
O4W K6 O18 77.24(9) 1_545 1_545 ?
O23 K6 O18 84.98(8) 1_545 1_545 ?
O3W K6 O18 135.26(10) . 1_545 ?
O4W K6 O16 133.34(9) 1_545 . ?
O23 K6 O16 100.08(9) 1_545 . ?
O3W K6 O16 69.15(9) . . ?
O18 K6 O16 75.45(9) 1_545 . ?
O4W K6 O21 71.92(9) 1_545 1_545 ?
O23 K6 O21 50.26(8) 1_545 1_545 ?
O3W K6 O21 96.87(9) . 1_545 ?
O18 K6 O21 100.76(8) 1_545 1_545 ?
O16 K6 O21 150.25(8) . 1_545 ?
O4W K6 O6W 81.27(9) 1_545 1_545 ?
O23 K6 O6W 162.59(9) 1_545 1_545 ?
O3W K6 O6W 87.23(10) . 1_545 ?
O18 K6 O6W 106.84(9) 1_545 1_545 ?
O16 K6 O6W 71.56(9) . 1_545 ?
O21 K6 O6W 135.82(9) 1_545 1_545 ?
O4W K6 C21 83.62(10) 1_545 1_545 ?
O23 K6 C21 65.68(9) 1_545 1_545 ?
O3W K6 C21 126.77(10) . 1_545 ?
O18 K6 C21 19.57(9) 1_545 1_545 ?
O16 K6 C21 83.05(9) . 1_545 ?
O21 K6 C21 85.38(9) 1_545 1_545 ?
O6W K6 C21 126.35(10) 1_545 1_545 ?
O4W K6 P1 91.69(8) 1_545 1_545 ?
O23 K6 P1 25.74(6) 1_545 1_545 ?
O3W K6 P1 87.94(8) . 1_545 ?
O18 K6 P1 91.33(7) 1_545 1_545 ?
O16 K6 P1 125.80(7) . 1_545 ?
O21 K6 P1 24.68(5) 1_545 1_545 ?
O6W K6 P1 158.35(8) 1_545 1_545 ?
C21 K6 P1 72.53(7) 1_545 1_545 ?
O4W K6 K5 95.65(7) 1_545 1_645 ?
O23 K6 K5 110.48(7) 1_545 1_645 ?
O3W K6 K5 110.14(8) . 1_645 ?
O18 K6 K5 41.22(6) 1_545 1_645 ?
O16 K6 K5 40.99(6) . 1_645 ?
O21 K6 K5 141.91(6) 1_545 1_645 ?
O6W K6 K5 73.66(7) 1_545 1_645 ?
C21 K6 K5 57.07(7) 1_545 1_645 ?
P1 K6 K5 127.65(3) 1_545 1_645 ?
O4W K6 K4 44.74(7) 1_545 1_545 ?
O23 K6 K4 70.56(6) 1_545 1_545 ?
O3W K6 K4 138.79(8) . 1_545 ?
O18 K6 K4 64.08(7) 1_545 1_545 ?
O16 K6 K4 138.89(6) . 1_545 ?
O21 K6 K4 42.90(5) 1_545 1_545 ?
O6W K6 K4 125.86(7) 1_545 1_545 ?
C21 K6 K4 56.30(8) 1_545 1_545 ?
P1 K6 K4 51.95(3) 1_545 1_545 ?
K5 K6 K4 103.17(3) 1_645 1_545 ?
O4W K6 K2 126.06(7) 1_545 1_545 ?
O23 K6 K2 47.36(6) 1_545 1_545 ?
O3W K6 K2 37.87(7) . 1_545 ?
O18 K6 K2 131.29(7) 1_545 1_545 ?
O16 K6 K2 100.29(6) . 1_545 ?
O21 K6 K2 59.57(6) 1_545 1_545 ?
O6W K6 K2 117.82(7) 1_545 1_545 ?
C21 K6 K2 112.66(7) 1_545 1_545 ?
P1 K6 K2 51.32(2) 1_545 1_545 ?
K5 K6 K2 137.11(3) 1_645 1_545 ?
K4 K6 K2 100.93(3) 1_545 1_545 ?
C7 O7 La1 120.4(3) . . ?
C7 O7 K2 109.7(3) . . ?
La1 O7 K2 129.78(10) . . ?
C7 O7 K1 90.1(2) . . ?
La1 O7 K1 97.72(9) . . ?
K2 O7 K1 78.76(7) . . ?
C9 O9 La1 125.8(2) . . ?
P1 O21 La1 129.02(15) . . ?
P1 O21 K4 99.44(12) . . ?
La1 O21 K4 102.66(10) . . ?
P1 O21 K6 100.29(14) . 1_565 ?
La1 O21 K6 123.90(9) . 1_565 ?
K4 O21 K6 92.06(8) . 1_565 ?
C19 O16 K5 125.2(3) . 1_645 ?
C19 O16 K6 140.8(3) . . ?
K5 O16 K6 93.88(9) 1_645 . ?
C17 O13 La2 129.9(3) . . ?
C17 O13 K5 86.4(2) . . ?
La2 O13 K5 114.43(10) . . ?
C21 O17 La2 127.7(3) . . ?
C21 O17 K4 129.5(2) . . ?
La2 O17 K4 97.64(10) . . ?
C19 O15 La2 125.3(3) . . ?
C19 O15 K4 111.5(2) . . ?
La2 O15 K4 94.00(8) . . ?
P1 O22 La2 143.54(17) . . ?
P1 O22 K3 96.06(12) . . ?
La2 O22 K3 109.28(9) . . ?
P1 O22 K4 95.03(12) . . ?
La2 O22 K4 94.35(8) . . ?
K3 O22 K4 120.12(10) . . ?
C5 O5 La1 126.7(2) . . ?
C5 O5 K4 123.6(2) . . ?
La1 O5 K4 103.08(10) . . ?
C23 O19 La2 117.3(2) . . ?
P1 O23 K6 105.72(14) . 1_565 ?
P1 O23 K2 86.79(12) . . ?
K6 O23 K2 92.51(8) 1_565 . ?
C3 O3 La1 127.3(3) . . ?
C3 O3 K1 114.2(3) . . ?
La1 O3 K1 97.26(11) . . ?
C15 O11 La2 131.6(2) . . ?
C15 O11 K3 124.0(3) . . ?
La2 O11 K3 104.13(9) . . ?
C23 O20 K5 95.4(2) . . ?
K6 O4W K3 105.59(11) 1_565 1_655 ?
K6 O4W K4 94.08(9) 1_565 . ?
K3 O4W K4 159.64(13) 1_655 . ?
C15 O12 K2 115.6(2) . 1_545 ?
O18 C21 O17 126.0(4) . . ?
O18 C21 C22 116.2(4) . . ?
O17 C21 C22 117.7(3) . . ?
O18 C21 K6 50.8(2) . 1_565 ?
O17 C21 K6 100.9(2) . 1_565 ?
C22 C21 K6 116.3(2) . 1_565 ?
C17 O14 K5 77.6(2) . . ?
P1 O24 K1 146.57(16) . . ?
P1 O24 K3 92.87(12) . . ?
K1 O24 K3 90.98(9) . . ?
P1 O24 K2 99.53(14) . . ?
K1 O24 K2 78.49(7) . . ?
K3 O24 K2 167.60(11) . . ?
O14 C17 O13 124.6(4) . . ?
O14 C17 C18 118.7(4) . . ?
O13 C17 C18 116.5(4) . . ?
O14 C17 K5 79.4(2) . . ?
O13 C17 K5 69.4(2) . . ?
C18 C17 K5 121.1(3) . . ?
C7 O8 K1 84.5(2) . . ?
C7 O8 K2 78.8(2) . . ?
K1 O8 K2 67.15(6) . . ?
C1 O2 K3 94.9(3) . . ?
C1 O2 K2 142.7(3) . 1_545 ?
K3 O2 K2 109.23(12) . 1_545 ?
O2 C1 O1 124.2(5) . . ?
O2 C1 C2 118.4(4) . . ?
O1 C1 C2 117.4(4) . . ?
O2 C1 K3 61.2(3) . . ?
O1 C1 K3 63.0(2) . . ?
C2 C1 K3 178.4(3) . . ?
C1 O1 La1 129.0(3) . . ?
C1 O1 K3 92.9(3) . . ?
La1 O1 K3 137.99(14) . . ?
C5 O6 K2 124.4(3) . 1_645 ?
C5 O6 K1 126.9(3) . 1_645 ?
K2 O6 K1 80.44(8) 1_645 1_645 ?
N5 C26 C25 113.8(3) . . ?
C2 N1 C11 109.9(3) . . ?
C2 N1 C4 109.7(4) . . ?
C11 N1 C4 109.0(3) . . ?
C2 N1 La1 107.5(3) . . ?
C11 N1 La1 111.7(2) . . ?
C4 N1 La1 108.9(3) . . ?
C16 N4 C25 111.0(3) . . ?
C16 N4 C18 109.1(3) . . ?
C25 N4 C18 110.6(3) . . ?
C16 N4 La2 109.4(2) . . ?
C25 N4 La2 111.2(2) . . ?
C18 N4 La2 105.3(2) . . ?
O8 C7 O7 124.1(4) . . ?
O8 C7 C8 118.2(4) . . ?
O7 C7 C8 117.6(4) . . ?
O8 C7 K1 72.5(2) . . ?
O7 C7 K1 66.0(2) . . ?
C8 C7 K1 136.3(3) . . ?
O8 C7 K2 80.3(2) . . ?
O7 C7 K2 49.7(2) . . ?
C8 C7 K2 152.7(3) . . ?
K1 C7 K2 66.00(8) . . ?
C12 N2 C6 110.4(3) . . ?
C12 N2 C14 107.7(3) . . ?
C6 N2 C14 109.2(3) . . ?
C12 N2 La1 110.4(2) . . ?
C6 N2 La1 106.8(2) . . ?
C14 N2 La1 112.5(2) . . ?
O12 C15 O11 124.6(4) . . ?
O12 C15 C16 118.6(4) . . ?
O11 C15 C16 116.8(4) . . ?
O12 C15 K2 45.6(2) . 1_545 ?
O11 C15 K2 108.8(2) . 1_545 ?
C16 C15 K2 114.3(2) . 1_545 ?
O16 C19 O15 125.1(4) . . ?
O16 C19 C20 118.7(4) . . ?
O15 C19 C20 116.3(4) . . ?
C20 N5 C26 110.3(3) . . ?
C20 N5 C28 109.4(3) . . ?
C26 N5 C28 108.2(3) . . ?
C20 N5 La2 108.6(2) . . ?
C26 N5 La2 108.6(2) . . ?
C28 N5 La2 111.8(2) . . ?
N3 C10 C9 115.2(3) . . ?
O20 C23 O19 125.0(4) . . ?
O20 C23 C24 117.5(4) . . ?
O19 C23 C24 117.5(4) . . ?
O20 C23 K5 62.8(2) . . ?
O19 C23 K5 100.3(3) . . ?
C24 C23 K5 105.9(2) . . ?
N6 C24 C23 111.5(3) . . ?
C24 N6 C22 109.2(3) . . ?
C24 N6 C27 109.4(3) . . ?
C22 N6 C27 111.3(3) . . ?
C24 N6 La2 108.4(2) . . ?
C22 N6 La2 108.6(2) . . ?
C27 N6 La2 109.9(2) . . ?
N6 C27 C28 111.5(3) . . ?
N1 C11 C12 111.5(3) . . ?
O10 C9 O9 124.1(4) . . ?
O10 C9 C10 119.6(4) . . ?
O9 C9 C10 116.3(3) . . ?
O10 C9 K3 39.9(2) . 1_655 ?
O9 C9 K3 84.6(2) . 1_655 ?
C10 C9 K3 158.8(3) . 1_655 ?
O6 C5 O5 123.8(4) . . ?
O6 C5 C6 118.4(4) . . ?
O5 C5 C6 117.8(3) . . ?
O4 C3 O3 125.7(4) . . ?
O4 C3 C4 117.3(4) . . ?
O3 C3 C4 116.8(4) . . ?
N4 C18 C17 113.5(3) . . ?
N4 C25 C26 113.7(3) . . ?
N4 C16 C15 111.9(3) . . ?
N2 C12 C11 115.4(3) . . ?
N5 C28 C27 113.1(3) . . ?
N2 C6 C5 113.5(3) . . ?
N3 C8 C7 111.3(3) . . ?
N6 C22 C21 115.5(4) . . ?
N5 C20 C19 113.9(3) . . ?
N1 C2 C1 114.2(4) . . ?
N1 C4 C3 113.9(4) . . ?
K3 O6W K6 90.86(9) 1_655 1_565 ?
C21 O18 K5 132.6(3) . 1_655 ?
C21 O18 K6 109.6(2) . 1_565 ?
K5 O18 K6 94.31(9) 1_655 1_565 ?
C9 O10 K1 140.6(3) . 1_655 ?
C9 O10 K3 123.1(3) . 1_655 ?
K1 O10 K3 95.64(9) 1_655 1_655 ?
C8 N3 C10 109.7(3) . . ?
C8 N3 C13 110.0(3) . . ?
C10 N3 C13 110.8(3) . . ?
C8 N3 La1 107.1(2) . . ?
C10 N3 La1 107.7(2) . . ?
C13 N3 La1 111.4(2) . . ?
C13 C14 N2 111.4(3) . . ?
N3 C13 C14 112.0(3) . . ?
K2 O3W K6 103.21(12) 1_545 . ?
K5 O1W La2 110.24(11) . . ?
K5 O1W K3 165.02(12) . . ?
La2 O1W K3 84.70(8) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.127
