# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Xiangjun Zheng'
_publ_contact_author_email       XJZHENG@BNU.EDU.CN

_publ_section_title              
;
Structural diversity of lanthanide coordination
polymers with 2,2'-biquinoline-4,4'-dicarboxylate
;
loop_
_publ_author_name
'Xiangjun Zheng.'
'Lin-Pei Jin.'
'Licun Li.'
'Shaohua Yan.'
'Daqiang Yuan.'
;
Jie Zhou
;

# Attachment '1.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 651919'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H46 La2 N10 O12'
_chemical_formula_weight         1665.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.7112(12)
_cell_length_b                   13.2845(13)
_cell_length_c                   13.5924(14)
_cell_angle_alpha                64.220(2)
_cell_angle_beta                 83.998(2)
_cell_angle_gamma                67.818(2)
_cell_volume                     1758.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    6141
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      26.38

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             830
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.811929
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            8998
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6142
_reflns_number_gt                5510
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0243P)²+0.6486P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6142
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0642
_refine_ls_wR_factor_gt          0.0610
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_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 -0.083004(15) 0.386644(13) 0.506909(13) 0.01965(6) Uani 1 1 d . . .
O1 O 0.00553(19) 0.43329(18) 0.63265(15) 0.0304(5) Uani 1 1 d . . .
O2 O 0.0820(2) 0.5175(2) 0.70218(17) 0.0467(6) Uani 1 1 d . . .
O3 O 0.0538(2) -0.19455(18) 1.32100(17) 0.0392(5) Uani 1 1 d . . .
O4 O 0.2225(2) -0.34741(19) 1.33301(18) 0.0421(6) Uani 1 1 d . . .
O5 O 0.14384(18) 0.31133(19) 0.50372(19) 0.0380(5) Uani 1 1 d . . .
O6 O 0.24617(19) 0.41020(18) 0.53176(18) 0.0349(5) Uani 1 1 d . . .
N1 N -0.0083(3) 0.2056(2) 1.0412(2) 0.0407(7) Uani 1 1 d . . .
N2 N 0.2105(3) -0.0067(2) 0.9551(2) 0.0352(6) Uani 1 1 d . . .
N3 N 0.5527(2) -0.0169(2) 0.6271(2) 0.0339(6) Uani 1 1 d . . .
N4 N -0.2708(2) 0.3683(2) 0.4250(2) 0.0346(6) Uani 1 1 d . . .
N5 N -0.0326(2) 0.2192(2) 0.4295(2) 0.0305(6) Uani 1 1 d . . .
C1 C 0.0348(3) 0.4440(3) 0.7135(2) 0.0294(7) Uani 1 1 d . . .
C2 C 0.0150(3) 0.3630(3) 0.8271(2) 0.0309(7) Uani 1 1 d . . .
C3 C -0.0579(3) 0.4114(3) 0.8983(3) 0.0384(8) Uani 1 1 d . . .
C4 C -0.1206(4) 0.5361(3) 0.8689(3) 0.0568(11) Uani 1 1 d . . .
H4 H -0.1152 0.5923 0.7993 0.068 Uiso 1 1 calc R . .
C5 C -0.1888(5) 0.5739(4) 0.9429(4) 0.0762(15) Uani 1 1 d . . .
H5 H -0.2296 0.6559 0.9231 0.091 Uiso 1 1 calc R . .
C6 C -0.1983(5) 0.4915(4) 1.0475(4) 0.0840(17) Uani 1 1 d . . .
H6 H -0.2442 0.5191 1.0970 0.101 Uiso 1 1 calc R . .
C7 C -0.1411(4) 0.3711(4) 1.0782(3) 0.0658(13) Uani 1 1 d . . .
H7 H -0.1499 0.3169 1.1478 0.079 Uiso 1 1 calc R . .
C8 C -0.0685(3) 0.3279(3) 1.0049(3) 0.0406(8) Uani 1 1 d . . .
C9 C 0.0592(3) 0.1654(3) 0.9730(2) 0.0330(7) Uani 1 1 d . . .
C10 C 0.0714(3) 0.2415(3) 0.8636(2) 0.0323(7) Uani 1 1 d . . .
H10 H 0.1175 0.2088 0.8174 0.039 Uiso 1 1 calc R . .
C11 C 0.1274(3) 0.0327(3) 1.0164(2) 0.0314(7) Uani 1 1 d . . .
C12 C 0.1052(3) -0.0453(3) 1.1209(2) 0.0319(7) Uani 1 1 d . . .
H12 H 0.0446 -0.0136 1.1607 0.038 Uiso 1 1 calc R . .
C13 C 0.1715(3) -0.1663(3) 1.1640(2) 0.0301(7) Uani 1 1 d . . .
C14 C 0.1482(3) -0.2417(3) 1.2796(2) 0.0306(7) Uani 1 1 d . . .
C15 C 0.2609(3) -0.2130(3) 1.0993(2) 0.0339(7) Uani 1 1 d . . .
C16 C 0.3329(4) -0.3367(3) 1.1296(3) 0.0516(10) Uani 1 1 d . . .
H16 H 0.3213 -0.3947 1.1954 0.062 Uiso 1 1 calc R . .
C17 C 0.4189(4) -0.3711(4) 1.0631(3) 0.0653(12) Uani 1 1 d . . .
H17 H 0.4653 -0.4525 1.0844 0.078 Uiso 1 1 calc R . .
C18 C 0.4387(4) -0.2866(4) 0.9634(3) 0.0625(12) Uani 1 1 d . . .
H18 H 0.4995 -0.3115 0.9202 0.075 Uiso 1 1 calc R . .
C19 C 0.3684(4) -0.1676(3) 0.9301(3) 0.0492(9) Uani 1 1 d . . .
H19 H 0.3808 -0.1115 0.8634 0.059 Uiso 1 1 calc R . .
C20 C 0.2772(3) -0.1283(3) 0.9955(3) 0.0355(7) Uani 1 1 d . . .
C21 C 0.2382(3) 0.3179(3) 0.5318(2) 0.0285(7) Uani 1 1 d . . .
C22 C 0.3521(3) 0.2038(3) 0.5673(3) 0.0278(6) Uani 1 1 d . . .
C23 C 0.3823(3) 0.1438(3) 0.5026(3) 0.0298(7) Uani 1 1 d . . .
H23 H 0.3360 0.1759 0.4371 0.036 Uiso 1 1 calc R . .
C24 C 0.4838(3) 0.0332(2) 0.5350(3) 0.0300(7) Uani 1 1 d . . .
C25 C 0.5244(3) 0.0421(3) 0.6926(3) 0.0335(7) Uani 1 1 d . . .
C26 C 0.5970(3) -0.0128(3) 0.7923(3) 0.0452(9) Uani 1 1 d . . .
H26 H 0.6631 -0.0857 0.8097 0.054 Uiso 1 1 calc R . .
C27 C 0.5720(4) 0.0389(4) 0.8632(3) 0.0549(10) Uani 1 1 d . . .
H27 H 0.6194 0.0005 0.9291 0.066 Uiso 1 1 calc R . .
C28 C 0.4745(4) 0.1504(4) 0.8364(3) 0.0546(10) Uani 1 1 d . . .
H28 H 0.4591 0.1863 0.8844 0.066 Uiso 1 1 calc R . .
C29 C 0.4019(3) 0.2070(3) 0.7411(3) 0.0433(8) Uani 1 1 d . . .
H29 H 0.3371 0.2804 0.7252 0.052 Uiso 1 1 calc R . .
C30 C 0.4250(3) 0.1544(3) 0.6664(3) 0.0306(7) Uani 1 1 d . . .
C31 C -0.3862(3) 0.4428(4) 0.4189(3) 0.0491(9) Uani 1 1 d . . .
H31 H -0.4003 0.5033 0.4412 0.059 Uiso 1 1 calc R . .
C32 C -0.4877(4) 0.4357(5) 0.3810(3) 0.0629(12) Uani 1 1 d . . .
H32 H -0.5671 0.4909 0.3766 0.076 Uiso 1 1 calc R . .
C33 C -0.4675(4) 0.3455(4) 0.3503(3) 0.0625(12) Uani 1 1 d . . .
H33 H -0.5339 0.3381 0.3261 0.075 Uiso 1 1 calc R . .
C34 C -0.3477(4) 0.2644(4) 0.3552(3) 0.0470(9) Uani 1 1 d . . .
C35 C -0.3184(5) 0.1681(4) 0.3224(3) 0.0638(12) Uani 1 1 d . . .
H35 H -0.3824 0.1543 0.3021 0.077 Uiso 1 1 calc R . .
C36 C -0.2023(5) 0.0989(4) 0.3207(3) 0.0594(11) Uani 1 1 d . . .
H36 H -0.1869 0.0393 0.2969 0.071 Uiso 1 1 calc R . .
C37 C -0.1006(4) 0.1139(3) 0.3545(3) 0.0441(9) Uani 1 1 d . . .
C38 C 0.0232(4) 0.0434(3) 0.3527(3) 0.0526(11) Uani 1 1 d . . .
H38 H 0.0423 -0.0164 0.3286 0.063 Uiso 1 1 calc R . .
C39 C 0.1146(4) 0.0624(3) 0.3861(3) 0.0509(10) Uani 1 1 d . . .
H39 H 0.1971 0.0181 0.3831 0.061 Uiso 1 1 calc R . .
C40 C 0.0825(3) 0.1507(3) 0.4256(3) 0.0422(8) Uani 1 1 d . . .
H40 H 0.1461 0.1617 0.4504 0.051 Uiso 1 1 calc R . .
C41 C -0.1249(3) 0.2030(3) 0.3927(2) 0.0328(7) Uani 1 1 d . . .
C42 C -0.2503(3) 0.2805(3) 0.3918(3) 0.0355(7) 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 2.463(2) . ?
La1 O1 2.4813(19) . ?
La1 O6 2.5086(19) 2_566 ?
La1 O3 2.533(2) 2_557 ?
La1 O2 2.560(2) 2_566 ?
La1 O4 2.567(2) 2_557 ?
La1 N4 2.700(3) . ?
La1 N5 2.705(2) . ?
La1 O1 2.734(2) 2_566 ?
La1 C14 2.915(3) 2_557 ?
La1 C1 3.016(3) 2_566 ?
La1 La1 4.0912(4) 2_566 ?
O1 C1 1.264(3) . ?
O1 La1 2.734(2) 2_566 ?
O2 C1 1.241(4) . ?
O2 La1 2.560(2) 2_566 ?
O3 C14 1.259(4) . ?
O3 La1 2.533(2) 2_557 ?
O4 C14 1.256(4) . ?
O4 La1 2.567(2) 2_557 ?
O5 C21 1.251(4) . ?
O6 C21 1.264(3) . ?
O6 La1 2.5086(19) 2_566 ?
N1 C9 1.313(4) . ?
N1 C8 1.376(4) . ?
N2 C11 1.319(4) . ?
N2 C20 1.373(4) . ?
N3 C24 1.320(4) . ?
N3 C25 1.366(4) . ?
N4 C31 1.325(4) . ?
N4 C42 1.359(4) . ?
N5 C40 1.323(4) . ?
N5 C41 1.359(4) . ?
C1 C2 1.505(4) . ?
C1 La1 3.016(3) 2_566 ?
C2 C10 1.361(4) . ?
C2 C3 1.426(4) . ?
C3 C4 1.418(5) . ?
C3 C8 1.419(4) . ?
C4 C5 1.368(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.361(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.413(5) . ?
C7 H7 0.9300 . ?
C9 C10 1.418(4) . ?
C9 C11 1.492(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.416(4) . ?
C12 C13 1.366(4) . ?
C12 H12 0.9300 . ?
C13 C15 1.431(4) . ?
C13 C14 1.514(4) . ?
C14 La1 2.915(3) 2_557 ?
C15 C16 1.421(5) . ?
C15 C20 1.421(4) . ?
C16 C17 1.365(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.400(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.362(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.410(5) . ?
C19 H19 0.9300 . ?
C21 C22 1.511(4) . ?
C22 C23 1.366(4) . ?
C22 C30 1.422(4) . ?
C23 C24 1.412(4) . ?
C23 H23 0.9300 . ?
C24 C24 1.494(6) 2_656 ?
C25 C26 1.416(4) . ?
C25 C30 1.422(4) . ?
C26 C27 1.360(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.404(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.366(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.418(4) . ?
C29 H29 0.9300 . ?
C31 C32 1.395(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.364(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.396(6) . ?
C33 H33 0.9300 . ?
C34 C42 1.410(5) . ?
C34 C35 1.444(6) . ?
C35 C36 1.328(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.430(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.402(6) . ?
C37 C41 1.414(4) . ?
C38 C39 1.350(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.407(4) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.438(5) . ?

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 O1 70.85(7) . . ?
O5 La1 O6 133.90(7) . 2_566 ?
O1 La1 O6 81.98(7) . 2_566 ?
O5 La1 O3 86.79(8) . 2_557 ?
O1 La1 O3 81.77(7) . 2_557 ?
O6 La1 O3 126.03(7) 2_566 2_557 ?
O5 La1 O2 84.76(8) . 2_566 ?
O1 La1 O2 125.40(7) . 2_566 ?
O6 La1 O2 81.56(8) 2_566 2_566 ?
O3 La1 O2 146.20(7) 2_557 2_566 ?
O5 La1 O4 130.95(7) . 2_557 ?
O1 La1 O4 78.60(7) . 2_557 ?
O6 La1 O4 75.51(7) 2_566 2_557 ?
O3 La1 O4 50.89(7) 2_557 2_557 ?
O2 La1 O4 144.01(8) 2_566 2_557 ?
O5 La1 N4 135.89(7) . . ?
O1 La1 N4 152.44(7) . . ?
O6 La1 N4 80.17(7) 2_566 . ?
O3 La1 N4 91.97(8) 2_557 . ?
O2 La1 N4 72.27(8) 2_566 . ?
O4 La1 N4 76.71(8) 2_557 . ?
O5 La1 N5 76.20(7) . . ?
O1 La1 N5 141.36(7) . . ?
O6 La1 N5 136.47(7) 2_566 . ?
O3 La1 N5 76.72(7) 2_557 . ?
O2 La1 N5 69.49(7) 2_566 . ?
O4 La1 N5 110.13(8) 2_557 . ?
N4 La1 N5 60.73(8) . . ?
O5 La1 O1 69.08(7) . 2_566 ?
O1 La1 O1 76.77(7) . 2_566 ?
O6 La1 O1 68.86(7) 2_566 2_566 ?
O3 La1 O1 151.80(7) 2_557 2_566 ?
O2 La1 O1 48.75(6) 2_566 2_566 ?
O4 La1 O1 138.87(7) 2_557 2_566 ?
N4 La1 O1 115.38(7) . 2_566 ?
N5 La1 O1 109.73(7) . 2_566 ?
O5 La1 C14 108.58(8) . 2_557 ?
O1 La1 C14 77.47(7) . 2_557 ?
O6 La1 C14 100.59(8) 2_566 2_557 ?
O3 La1 C14 25.50(8) 2_557 2_557 ?
O2 La1 C14 156.90(8) 2_566 2_557 ?
O4 La1 C14 25.50(8) 2_557 2_557 ?
N4 La1 C14 85.36(8) . 2_557 ?
N5 La1 C14 94.86(8) . 2_557 ?
O1 La1 C14 153.28(7) 2_566 2_557 ?
O5 La1 C1 75.60(8) . 2_566 ?
O1 La1 C1 101.46(7) . 2_566 ?
O6 La1 C1 74.23(8) 2_566 2_566 ?
O3 La1 C1 159.67(8) 2_557 2_566 ?
O2 La1 C1 23.98(7) 2_566 2_566 ?
O4 La1 C1 149.40(7) 2_557 2_566 ?
N4 La1 C1 93.69(8) . 2_566 ?
N5 La1 C1 89.10(8) . 2_566 ?
O1 La1 C1 24.77(7) 2_566 2_566 ?
C14 La1 C1 174.82(8) 2_557 2_566 ?
O5 La1 La1 64.05(5) . 2_566 ?
O1 La1 La1 40.58(5) . 2_566 ?
O6 La1 La1 71.00(5) 2_566 2_566 ?
O3 La1 La1 120.14(6) 2_557 2_566 ?
O2 La1 La1 84.87(5) 2_566 2_566 ?
O4 La1 La1 112.55(6) 2_557 2_566 ?
N4 La1 La1 145.50(6) . 2_566 ?
N5 La1 La1 134.37(5) . 2_566 ?
O1 La1 La1 36.18(4) 2_566 2_566 ?
C14 La1 La1 117.74(6) 2_557 2_566 ?
C1 La1 La1 60.90(6) 2_566 2_566 ?
C1 O1 La1 165.82(19) . . ?
C1 O1 La1 90.20(17) . 2_566 ?
La1 O1 La1 103.23(7) . 2_566 ?
C1 O2 La1 99.06(18) . 2_566 ?
C14 O3 La1 94.47(17) . 2_557 ?
C14 O4 La1 92.95(18) . 2_557 ?
C21 O5 La1 142.23(19) . . ?
C21 O6 La1 130.40(19) . 2_566 ?
C9 N1 C8 118.2(3) . . ?
C11 N2 C20 117.9(3) . . ?
C24 N3 C25 118.0(2) . . ?
C31 N4 C42 118.1(3) . . ?
C31 N4 La1 120.8(2) . . ?
C42 N4 La1 121.1(2) . . ?
C40 N5 C41 117.7(3) . . ?
C40 N5 La1 121.2(2) . . ?
C41 N5 La1 121.1(2) . . ?
O2 C1 O1 122.0(3) . . ?
O2 C1 C2 119.0(3) . . ?
O1 C1 C2 119.0(3) . . ?
O2 C1 La1 56.96(15) . 2_566 ?
O1 C1 La1 65.03(15) . 2_566 ?
C2 C1 La1 176.0(2) . 2_566 ?
C10 C2 C3 119.6(3) . . ?
C10 C2 C1 119.3(3) . . ?
C3 C2 C1 121.1(3) . . ?
C4 C3 C8 118.6(3) . . ?
C4 C3 C2 124.4(3) . . ?
C8 C3 C2 117.0(3) . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
N1 C8 C7 118.1(3) . . ?
N1 C8 C3 122.5(3) . . ?
C7 C8 C3 119.3(3) . . ?
N1 C9 C10 123.4(3) . . ?
N1 C9 C11 116.8(3) . . ?
C10 C9 C11 119.8(3) . . ?
C2 C10 C9 119.3(3) . . ?
C2 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
N2 C11 C12 122.5(3) . . ?
N2 C11 C9 117.2(3) . . ?
C12 C11 C9 120.2(3) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C15 118.3(3) . . ?
C12 C13 C14 117.3(3) . . ?
C15 C13 C14 124.3(3) . . ?
O4 C14 O3 121.2(3) . . ?
O4 C14 C13 120.7(3) . . ?
O3 C14 C13 118.1(3) . . ?
O4 C14 La1 61.56(16) . 2_557 ?
O3 C14 La1 60.04(15) . 2_557 ?
C13 C14 La1 174.5(2) . 2_557 ?
C16 C15 C20 117.7(3) . . ?
C16 C15 C13 125.4(3) . . ?
C20 C15 C13 116.9(3) . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 121.4(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.9(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
N2 C20 C19 116.8(3) . . ?
N2 C20 C15 123.4(3) . . ?
C19 C20 C15 119.8(3) . . ?
O5 C21 O6 126.1(3) . . ?
O5 C21 C22 115.5(3) . . ?
O6 C21 C22 118.4(3) . . ?
C23 C22 C30 119.2(3) . . ?
C23 C22 C21 117.7(3) . . ?
C30 C22 C21 123.0(3) . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
N3 C24 C23 122.8(3) . . ?
N3 C24 C24 117.1(3) . 2_656 ?
C23 C24 C24 120.2(3) . 2_656 ?
N3 C25 C26 117.9(3) . . ?
N3 C25 C30 123.4(3) . . ?
C26 C25 C30 118.7(3) . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 118.9(3) . . ?
C29 C30 C22 124.5(3) . . ?
C25 C30 C22 116.5(3) . . ?
N4 C31 C32 123.7(4) . . ?
N4 C31 H31 118.2 . . ?
C32 C31 H31 118.2 . . ?
C33 C32 C31 118.2(4) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C32 C33 C34 120.5(4) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C42 117.4(4) . . ?
C33 C34 C35 123.9(4) . . ?
C42 C34 C35 118.7(4) . . ?
C36 C35 C34 121.7(4) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 121.4(4) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C38 C37 C41 118.0(3) . . ?
C38 C37 C36 123.1(3) . . ?
C41 C37 C36 119.0(4) . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 118.6(4) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
N5 C40 C39 123.9(3) . . ?
N5 C40 H40 118.1 . . ?
C39 C40 H40 118.1 . . ?
N5 C41 C37 121.9(3) . . ?
N5 C41 C42 118.3(3) . . ?
C37 C41 C42 119.8(3) . . ?
N4 C42 C34 122.1(3) . . ?
N4 C42 C41 118.6(3) . . ?
C34 C42 C41 119.3(3) . . ?

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
O5 La1 O1 C1 -126.9(8) . . . . ?
O6 La1 O1 C1 90.9(8) 2_566 . . . ?
O3 La1 O1 C1 -37.5(8) 2_557 . . . ?
O2 La1 O1 C1 164.5(8) 2_566 . . . ?
O4 La1 O1 C1 14.1(8) 2_557 . . . ?
N4 La1 O1 C1 40.8(9) . . . . ?
N5 La1 O1 C1 -93.9(8) . . . . ?
O1 La1 O1 C1 160.9(8) 2_566 . . . ?
C14 La1 O1 C1 -11.9(8) 2_557 . . . ?
C1 La1 O1 C1 162.9(8) 2_566 . . . ?
La1 La1 O1 C1 160.9(8) 2_566 . . . ?
O5 La1 O1 La1 72.14(8) . . . 2_566 ?
O6 La1 O1 La1 -70.06(7) 2_566 . . 2_566 ?
O3 La1 O1 La1 161.59(8) 2_557 . . 2_566 ?
O2 La1 O1 La1 3.57(12) 2_566 . . 2_566 ?
O4 La1 O1 La1 -146.80(8) 2_557 . . 2_566 ?
N4 La1 O1 La1 -120.08(15) . . . 2_566 ?
N5 La1 O1 La1 105.14(11) . . . 2_566 ?
O1 La1 O1 La1 0.0 2_566 . . 2_566 ?
C14 La1 O1 La1 -172.85(9) 2_557 . . 2_566 ?
C1 La1 O1 La1 1.96(9) 2_566 . . 2_566 ?
O1 La1 O5 C21 -13.5(3) . . . . ?
O6 La1 O5 C21 43.9(4) 2_566 . . . ?
O3 La1 O5 C21 -95.9(3) 2_557 . . . ?
O2 La1 O5 C21 116.9(3) 2_566 . . . ?
O4 La1 O5 C21 -68.1(4) 2_557 . . . ?
N4 La1 O5 C21 174.6(3) . . . . ?
N5 La1 O5 C21 -173.0(4) . . . . ?
O1 La1 O5 C21 69.2(3) 2_566 . . . ?
C14 La1 O5 C21 -82.4(3) 2_557 . . . ?
C1 La1 O5 C21 94.4(3) 2_566 . . . ?
La1 La1 O5 C21 30.0(3) 2_566 . . . ?
O5 La1 N4 C31 -163.8(2) . . . . ?
O1 La1 N4 C31 32.9(4) . . . . ?
O6 La1 N4 C31 -17.4(3) 2_566 . . . ?
O3 La1 N4 C31 108.8(3) 2_557 . . . ?
O2 La1 N4 C31 -101.7(3) 2_566 . . . ?
O4 La1 N4 C31 59.8(3) 2_557 . . . ?
N5 La1 N4 C31 -177.6(3) . . . . ?
O1 La1 N4 C31 -78.3(3) 2_566 . . . ?
C14 La1 N4 C31 84.2(3) 2_557 . . . ?
C1 La1 N4 C31 -90.7(3) 2_566 . . . ?
La1 La1 N4 C31 -50.8(3) 2_566 . . . ?
O5 La1 N4 C42 18.1(3) . . . . ?
O1 La1 N4 C42 -145.2(2) . . . . ?
O6 La1 N4 C42 164.4(2) 2_566 . . . ?
O3 La1 N4 C42 -69.4(2) 2_557 . . . ?
O2 La1 N4 C42 80.2(2) 2_566 . . . ?
O4 La1 N4 C42 -118.3(2) 2_557 . . . ?
N5 La1 N4 C42 4.2(2) . . . . ?
O1 La1 N4 C42 103.6(2) 2_566 . . . ?
C14 La1 N4 C42 -94.0(2) 2_557 . . . ?
C1 La1 N4 C42 91.1(2) 2_566 . . . ?
La1 La1 N4 C42 131.1(2) 2_566 . . . ?
O5 La1 N5 C40 6.1(2) . . . . ?
O1 La1 N5 C40 -25.8(3) . . . . ?
O6 La1 N5 C40 147.2(2) 2_566 . . . ?
O3 La1 N5 C40 -83.8(2) 2_557 . . . ?
O2 La1 N5 C40 95.7(2) 2_566 . . . ?
O4 La1 N5 C40 -122.8(2) 2_557 . . . ?
N4 La1 N5 C40 176.3(3) . . . . ?
O1 La1 N5 C40 67.5(2) 2_566 . . . ?
C14 La1 N5 C40 -101.8(2) 2_557 . . . ?
C1 La1 N5 C40 81.5(2) 2_566 . . . ?
La1 La1 N5 C40 35.6(3) 2_566 . . . ?
O5 La1 N5 C41 -173.4(2) . . . . ?
O1 La1 N5 C41 154.56(19) . . . . ?
O6 La1 N5 C41 -32.3(3) 2_566 . . . ?
O3 La1 N5 C41 96.6(2) 2_557 . . . ?
O2 La1 N5 C41 -83.9(2) 2_566 . . . ?
O4 La1 N5 C41 57.6(2) 2_557 . . . ?
N4 La1 N5 C41 -3.3(2) . . . . ?
O1 La1 N5 C41 -112.0(2) 2_566 . . . ?
C14 La1 N5 C41 78.6(2) 2_557 . . . ?
C1 La1 N5 C41 -98.1(2) 2_566 . . . ?
La1 La1 N5 C41 -143.97(18) 2_566 . . . ?
La1 O2 C1 O1 1.4(3) 2_566 . . . ?
La1 O2 C1 C2 179.8(2) 2_566 . . . ?
La1 O1 C1 O2 -162.8(6) . . . . ?
La1 O1 C1 O2 -1.3(3) 2_566 . . . ?
La1 O1 C1 C2 18.9(10) . . . . ?
La1 O1 C1 C2 -179.7(3) 2_566 . . . ?
La1 O1 C1 La1 -161.5(8) . . . 2_566 ?
O2 C1 C2 C10 -119.8(3) . . . . ?
O1 C1 C2 C10 58.6(4) . . . . ?
La1 C1 C2 C10 -117(3) 2_566 . . . ?
O2 C1 C2 C3 57.7(4) . . . . ?
O1 C1 C2 C3 -123.9(3) . . . . ?
La1 C1 C2 C3 61(3) 2_566 . . . ?
C10 C2 C3 C4 179.9(4) . . . . ?
C1 C2 C3 C4 2.4(5) . . . . ?
C10 C2 C3 C8 -0.8(5) . . . . ?
C1 C2 C3 C8 -178.3(3) . . . . ?
C8 C3 C4 C5 0.4(6) . . . . ?
C2 C3 C4 C5 179.7(4) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C4 C5 C6 C7 -1.0(9) . . . . ?
C5 C6 C7 C8 1.6(9) . . . . ?
C9 N1 C8 C7 -180.0(4) . . . . ?
C9 N1 C8 C3 -1.5(5) . . . . ?
C6 C7 C8 N1 177.3(5) . . . . ?
C6 C7 C8 C3 -1.2(7) . . . . ?
C4 C3 C8 N1 -178.2(4) . . . . ?
C2 C3 C8 N1 2.5(5) . . . . ?
C4 C3 C8 C7 0.2(6) . . . . ?
C2 C3 C8 C7 -179.1(4) . . . . ?
C8 N1 C9 C10 -1.1(5) . . . . ?
C8 N1 C9 C11 177.6(3) . . . . ?
C3 C2 C10 C9 -1.6(5) . . . . ?
C1 C2 C10 C9 176.0(3) . . . . ?
N1 C9 C10 C2 2.7(5) . . . . ?
C11 C9 C10 C2 -175.9(3) . . . . ?
C20 N2 C11 C12 0.1(5) . . . . ?
C20 N2 C11 C9 177.8(3) . . . . ?
N1 C9 C11 N2 -169.3(3) . . . . ?
C10 C9 C11 N2 9.5(4) . . . . ?
N1 C9 C11 C12 8.5(4) . . . . ?
C10 C9 C11 C12 -172.8(3) . . . . ?
N2 C11 C12 C13 1.0(5) . . . . ?
C9 C11 C12 C13 -176.6(3) . . . . ?
C11 C12 C13 C15 -2.2(5) . . . . ?
C11 C12 C13 C14 175.6(3) . . . . ?
La1 O4 C14 O3 7.0(3) 2_557 . . . ?
La1 O4 C14 C13 -174.2(2) 2_557 . . . ?
La1 O3 C14 O4 -7.1(3) 2_557 . . . ?
La1 O3 C14 C13 174.1(2) 2_557 . . . ?
C12 C13 C14 O4 -164.7(3) . . . . ?
C15 C13 C14 O4 13.0(5) . . . . ?
C12 C13 C14 O3 14.1(4) . . . . ?
C15 C13 C14 O3 -168.2(3) . . . . ?
C12 C13 C14 La1 83(2) . . . 2_557 ?
C15 C13 C14 La1 -100(2) . . . 2_557 ?
C12 C13 C15 C16 -176.7(3) . . . . ?
C14 C13 C15 C16 5.6(5) . . . . ?
C12 C13 C15 C20 2.2(4) . . . . ?
C14 C13 C15 C20 -175.4(3) . . . . ?
C20 C15 C16 C17 3.3(6) . . . . ?
C13 C15 C16 C17 -177.7(4) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
C16 C17 C18 C19 -2.0(7) . . . . ?
C17 C18 C19 C20 0.9(7) . . . . ?
C11 N2 C20 C19 -177.8(3) . . . . ?
C11 N2 C20 C15 0.0(5) . . . . ?
C18 C19 C20 N2 -179.8(4) . . . . ?
C18 C19 C20 C15 2.3(6) . . . . ?
C16 C15 C20 N2 177.9(3) . . . . ?
C13 C15 C20 N2 -1.2(5) . . . . ?
C16 C15 C20 C19 -4.3(5) . . . . ?
C13 C15 C20 C19 176.6(3) . . . . ?
La1 O5 C21 O6 -35.2(5) . . . . ?
La1 O5 C21 C22 145.5(2) . . . . ?
La1 O6 C21 O5 5.5(5) 2_566 . . . ?
La1 O6 C21 C22 -175.23(18) 2_566 . . . ?
O5 C21 C22 C23 47.1(4) . . . . ?
O6 C21 C22 C23 -132.2(3) . . . . ?
O5 C21 C22 C30 -130.2(3) . . . . ?
O6 C21 C22 C30 50.5(4) . . . . ?
C30 C22 C23 C24 1.0(4) . . . . ?
C21 C22 C23 C24 -176.5(3) . . . . ?
C25 N3 C24 C23 -0.6(5) . . . . ?
C25 N3 C24 C24 -179.8(3) . . . 2_656 ?
C22 C23 C24 N3 0.2(5) . . . . ?
C22 C23 C24 C24 179.3(3) . . . 2_656 ?
C24 N3 C25 C26 178.9(3) . . . . ?
C24 N3 C25 C30 -0.1(5) . . . . ?
N3 C25 C26 C27 -178.1(3) . . . . ?
C30 C25 C26 C27 0.9(6) . . . . ?
C25 C26 C27 C28 -1.6(6) . . . . ?
C26 C27 C28 C29 1.5(7) . . . . ?
C27 C28 C29 C30 -0.7(6) . . . . ?
C28 C29 C30 C25 0.1(5) . . . . ?
C28 C29 C30 C22 177.5(4) . . . . ?
N3 C25 C30 C29 178.8(3) . . . . ?
C26 C25 C30 C29 -0.2(5) . . . . ?
N3 C25 C30 C22 1.1(5) . . . . ?
C26 C25 C30 C22 -177.8(3) . . . . ?
C23 C22 C30 C29 -179.0(3) . . . . ?
C21 C22 C30 C29 -1.7(5) . . . . ?
C23 C22 C30 C25 -1.5(4) . . . . ?
C21 C22 C30 C25 175.8(3) . . . . ?
C42 N4 C31 C32 0.4(6) . . . . ?
La1 N4 C31 C32 -177.8(3) . . . . ?
N4 C31 C32 C33 1.3(6) . . . . ?
C31 C32 C33 C34 -1.2(6) . . . . ?
C32 C33 C34 C42 -0.4(6) . . . . ?
C32 C33 C34 C35 -178.8(4) . . . . ?
C33 C34 C35 C36 174.8(4) . . . . ?
C42 C34 C35 C36 -3.5(6) . . . . ?
C34 C35 C36 C37 2.0(6) . . . . ?
C35 C36 C37 C38 -179.3(4) . . . . ?
C35 C36 C37 C41 1.4(6) . . . . ?
C41 C37 C38 C39 -0.5(5) . . . . ?
C36 C37 C38 C39 -179.8(4) . . . . ?
C37 C38 C39 C40 2.1(5) . . . . ?
C41 N5 C40 C39 -0.3(5) . . . . ?
La1 N5 C40 C39 -179.9(3) . . . . ?
C38 C39 C40 N5 -1.8(5) . . . . ?
C40 N5 C41 C37 2.0(4) . . . . ?
La1 N5 C41 C37 -178.4(2) . . . . ?
C40 N5 C41 C42 -177.2(3) . . . . ?
La1 N5 C41 C42 2.4(4) . . . . ?
C38 C37 C41 N5 -1.6(4) . . . . ?
C36 C37 C41 N5 177.7(3) . . . . ?
C38 C37 C41 C42 177.5(3) . . . . ?
C36 C37 C41 C42 -3.1(5) . . . . ?
C31 N4 C42 C34 -2.2(5) . . . . ?
La1 N4 C42 C34 176.0(2) . . . . ?
C31 N4 C42 C41 176.8(3) . . . . ?
La1 N4 C42 C41 -5.0(4) . . . . ?
C33 C34 C42 N4 2.2(5) . . . . ?
C35 C34 C42 N4 -179.3(3) . . . . ?
C33 C34 C42 C41 -176.8(3) . . . . ?
C35 C34 C42 C41 1.7(5) . . . . ?
N5 C41 C42 N4 1.7(4) . . . . ?
C37 C41 C42 N4 -177.5(3) . . . . ?
N5 C41 C42 C34 -179.3(3) . . . . ?
C37 C41 C42 C34 1.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.073

# Attachment '2.cif'

data_Pr
_database_code_depnum_ccdc_archive 'CCDC 651920'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H23 N5 O6 Pr'
_chemical_formula_sum            'C42 H23 N5 O6 Pr'
_chemical_formula_weight         834.56

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'
Pr Pr -0.2180 2.8214 '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                   11.6678(18)
_cell_length_b                   13.1906(17)
_cell_length_c                   13.541(2)
_cell_angle_alpha                64.140(5)
_cell_angle_beta                 83.693(8)
_cell_angle_gamma                67.911(6)
_cell_volume                     1734.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4753
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      27.9

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             834
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7584
_exptl_absorpt_correction_T_max  0.7584
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            13520
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         27.87
_reflns_number_total             8163
_reflns_number_gt                7353
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'DIRDIF99 (PATTY)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'CrystalStructure 3.7.0'

_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+1.1073P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8163
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
Pr1 Pr 0.082055(14) 0.113335(12) 0.493351(11) 0.01915(5) Uani 1 1 d . . .
O1 O 0.2216(2) 0.15112(19) 0.33565(16) 0.0396(5) Uani 1 1 d . . .
O2 O 0.0512(2) 0.30417(17) 0.32368(16) 0.0348(5) Uani 1 1 d . . .
O3 O 0.0801(2) 1.0195(2) -0.30099(16) 0.0423(6) Uani 1 1 d . . .
O4 O 0.00225(19) 0.93485(17) -0.36972(14) 0.0282(4) Uani 1 1 d . . .
O5 O 0.24198(18) -0.08747(16) 0.53145(17) 0.0308(4) Uani 1 1 d . . .
O6 O 0.14188(18) -0.18958(18) 0.50434(18) 0.0343(5) Uani 1 1 d . . .
N1 N 0.0310(2) 0.2803(2) 0.56880(19) 0.0286(5) Uani 1 1 d . . .
N2 N 0.2688(2) 0.1295(2) 0.5734(2) 0.0324(6) Uani 1 1 d . . .
C1 C 0.1470(3) 0.2573(2) 0.2819(2) 0.0276(6) Uani 1 1 d . . .
C2 C 0.1705(3) 0.3334(2) 0.1655(2) 0.0273(6) Uani 1 1 d . . .
C3 C 0.1044(3) 0.4549(2) 0.1225(2) 0.0292(6) Uani 1 1 d . . .
H3 H 0.0428 0.4875 0.1638 0.035 Uiso 1 1 calc R . .
C4 C 0.1264(3) 0.5328(3) 0.0172(2) 0.0296(6) Uani 1 1 d . . .
N5 N 0.2101(2) 0.4929(2) -0.04472(19) 0.0322(6) Uani 1 1 d . . .
C6 C 0.2763(3) 0.3716(3) -0.0040(2) 0.0338(7) Uani 1 1 d . . .
C7 C 0.2595(3) 0.2856(3) 0.1005(2) 0.0305(6) Uani 1 1 d . . .
C8 C 0.3313(4) 0.1617(3) 0.1308(3) 0.0476(9) Uani 1 1 d . . .
H8 H 0.3191 0.1023 0.1984 0.057 Uiso 1 1 calc R . .
C9 C 0.4179(4) 0.1263(3) 0.0643(3) 0.0616(12) Uani 1 1 d . . .
H9 H 0.4653 0.0427 0.0863 0.074 Uiso 1 1 calc R . .
C10 C 0.4375(4) 0.2120(4) -0.0361(3) 0.0606(11) Uani 1 1 d . . .
H10 H 0.4997 0.1864 -0.0807 0.073 Uiso 1 1 calc R . .
C11 C 0.3680(3) 0.3314(3) -0.0697(3) 0.0460(9) Uani 1 1 d . . .
H11 H 0.3812 0.3888 -0.1383 0.055 Uiso 1 1 calc R . .
C12 C 0.0318(3) 0.9462(2) -0.2891(2) 0.0253(6) Uani 1 1 d . . .
C13 C 0.0123(3) 0.8644(3) -0.1744(2) 0.0277(6) Uani 1 1 d . . .
C14 C 0.0704(3) 0.7426(3) -0.1373(2) 0.0298(6) Uani 1 1 d . . .
H14 H 0.1185 0.7089 -0.1845 0.036 Uiso 1 1 calc R . .
C15 C 0.0580(3) 0.6661(3) -0.0266(2) 0.0300(6) Uani 1 1 d . . .
N16 N -0.0098(3) 0.7074(2) 0.0418(2) 0.0384(6) Uani 1 1 d . . .
C17 C -0.0700(3) 0.8294(3) 0.0050(2) 0.0400(8) Uani 1 1 d . . .
C18 C -0.0602(3) 0.9139(3) -0.1035(2) 0.0350(7) Uani 1 1 d . . .
C19 C -0.1229(4) 1.0388(3) -0.1322(3) 0.0527(10) Uani 1 1 d . . .
H19 H -0.1178 1.0965 -0.2040 0.063 Uiso 1 1 calc R . .
C20 C -0.1903(5) 1.0773(4) -0.0585(3) 0.0733(14) Uani 1 1 d . . .
H20 H -0.2315 1.1616 -0.0791 0.088 Uiso 1 1 calc R . .
C21 C -0.2000(5) 0.9945(4) 0.0476(3) 0.0784(16) Uani 1 1 d . . .
H21 H -0.2473 1.0227 0.0984 0.094 Uiso 1 1 calc R . .
C22 C -0.1417(4) 0.8735(3) 0.0779(3) 0.0626(12) Uani 1 1 d . . .
H22 H -0.1496 0.8179 0.1498 0.075 Uiso 1 1 calc R . .
C23 C 0.2360(3) -0.1804(2) 0.5318(2) 0.0260(6) Uani 1 1 d . . .
C24 C 0.3499(2) -0.2947(2) 0.5666(2) 0.0249(6) Uani 1 1 d . . .
C25 C 0.3812(3) -0.3556(2) 0.5022(2) 0.0277(6) Uani 1 1 d . . .
H25 H 0.3339 -0.3235 0.4354 0.033 Uiso 1 1 calc R . .
C26 C 0.4840(3) -0.4666(2) 0.5347(2) 0.0271(6) Uani 1 1 d . . .
N27 N 0.5524(2) -0.5159(2) 0.6276(2) 0.0329(6) Uani 1 1 d . . .
C28 C 0.5234(3) -0.4563(3) 0.6925(2) 0.0317(6) Uani 1 1 d . . .
C29 C 0.4228(3) -0.3434(2) 0.6661(2) 0.0293(6) Uani 1 1 d . . .
C30 C 0.3994(3) -0.2905(3) 0.7410(3) 0.0396(7) Uani 1 1 d . . .
H30 H 0.3328 -0.2153 0.7246 0.048 Uiso 1 1 calc R . .
C31 C 0.4710(4) -0.3459(3) 0.8357(3) 0.0506(9) Uani 1 1 d . . .
H31 H 0.4538 -0.3092 0.8852 0.061 Uiso 1 1 calc R . .
C32 C 0.5697(4) -0.4564(4) 0.8616(3) 0.0518(9) Uani 1 1 d . . .
H32 H 0.6190 -0.4937 0.9283 0.062 Uiso 1 1 calc R . .
C33 C 0.5958(3) -0.5110(3) 0.7926(3) 0.0444(8) Uani 1 1 d . . .
H33 H 0.6630 -0.5862 0.8115 0.053 Uiso 1 1 calc R . .
C34 C -0.0841(3) 0.3495(3) 0.5729(3) 0.0397(8) Uani 1 1 d . . .
H34 H -0.1494 0.3388 0.5472 0.048 Uiso 1 1 calc R . .
C35 C -0.1156(4) 0.4375(3) 0.6127(3) 0.0466(9) Uani 1 1 d . . .
H35 H -0.2000 0.4835 0.6157 0.056 Uiso 1 1 calc R . .
C36 C -0.0237(4) 0.4557(3) 0.6468(3) 0.0481(10) Uani 1 1 d . . .
H36 H -0.0430 0.5165 0.6723 0.058 Uiso 1 1 calc R . .
C37 C 0.1002(4) 0.3847(3) 0.6446(2) 0.0399(8) Uani 1 1 d . . .
C38 C 0.2022(5) 0.4001(4) 0.6794(3) 0.0569(11) Uani 1 1 d . . .
H38 H 0.1867 0.4616 0.7033 0.068 Uiso 1 1 calc R . .
C39 C 0.3193(5) 0.3280(4) 0.6781(3) 0.0580(11) Uani 1 1 d . . .
H39 H 0.3855 0.3410 0.6996 0.070 Uiso 1 1 calc R . .
C40 C 0.3472(4) 0.2320(3) 0.6453(3) 0.0454(9) Uani 1 1 d . . .
C41 C 0.4673(4) 0.1502(4) 0.6501(3) 0.0548(10) Uani 1 1 d . . .
H41 H 0.5356 0.1578 0.6746 0.066 Uiso 1 1 calc R . .
C42 C 0.4865(3) 0.0594(4) 0.6195(3) 0.0577(11) Uani 1 1 d . . .
H42 H 0.5675 0.0021 0.6242 0.069 Uiso 1 1 calc R . .
C43 C 0.3841(3) 0.0527(3) 0.5810(3) 0.0456(8) Uani 1 1 d . . .
H43 H 0.3979 -0.0102 0.5593 0.055 Uiso 1 1 calc R . .
C44 C 0.2492(3) 0.2174(3) 0.6081(2) 0.0327(7) Uani 1 1 d . . .
C45 C 0.1236(3) 0.2955(2) 0.6060(2) 0.0305(6) 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
Pr1 O6 2.423(2) 2_556 ?
Pr1 O4 2.4360(19) 2_565 ?
Pr1 O5 2.4630(19) . ?
Pr1 O2 2.4900(18) . ?
Pr1 O3 2.508(2) 1_546 ?
Pr1 O1 2.525(2) . ?
Pr1 N2 2.653(3) . ?
Pr1 N1 2.663(2) . ?
Pr1 O4 2.7036(18) 1_546 ?
Pr1 C1 2.871(3) . ?
Pr1 C12 2.968(3) 1_546 ?
Pr1 Pr1 4.0496(5) 2_556 ?
O1 C1 1.257(3) . ?
O2 C1 1.264(4) . ?
O3 C12 1.239(3) . ?
O4 C12 1.264(3) . ?
O4 Pr1 2.7036(18) 1_564 ?
O5 C23 1.252(3) . ?
O6 C23 1.259(3) . ?
N1 C34 1.322(4) . ?
N1 C45 1.354(4) . ?
N2 C43 1.326(4) . ?
N2 C44 1.367(4) . ?
C1 C2 1.517(4) . ?
C2 C3 1.363(4) . ?
C2 C7 1.428(4) . ?
C3 C4 1.413(4) . ?
C3 H3 0.9500 . ?
C4 N5 1.324(4) . ?
C4 C15 1.490(4) . ?
N5 C6 1.362(4) . ?
C6 C11 1.411(4) . ?
C6 C7 1.426(4) . ?
C7 C8 1.415(4) . ?
C8 C9 1.363(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.357(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.508(4) . ?
C12 Pr1 2.968(3) 1_564 ?
C13 C14 1.359(4) . ?
C13 C18 1.419(4) . ?
C14 C15 1.425(4) . ?
C14 H14 0.9500 . ?
C15 N16 1.316(4) . ?
N16 C17 1.363(4) . ?
C17 C22 1.402(5) . ?
C17 C18 1.430(4) . ?
C18 C19 1.414(4) . ?
C19 C20 1.358(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.361(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.507(4) . ?
C24 C25 1.364(4) . ?
C24 C29 1.426(4) . ?
C25 C26 1.418(4) . ?
C25 H25 0.9500 . ?
C26 N27 1.326(4) . ?
C26 C26 1.482(5) 2_646 ?
N27 C28 1.358(4) . ?
C28 C33 1.418(4) . ?
C28 C29 1.428(4) . ?
C29 C30 1.415(4) . ?
C30 C31 1.355(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.358(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.398(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.349(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.402(5) . ?
C36 H36 0.9500 . ?
C37 C45 1.412(4) . ?
C37 C38 1.438(5) . ?
C38 C39 1.343(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.434(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(6) . ?
C40 C44 1.406(4) . ?
C41 C42 1.366(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.401(5) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.435(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Pr1 O4 71.58(7) 2_556 2_565 ?
O6 Pr1 O5 134.27(7) 2_556 . ?
O4 Pr1 O5 81.27(7) 2_565 . ?
O6 Pr1 O2 85.48(7) 2_556 . ?
O4 Pr1 O2 81.77(7) 2_565 . ?
O5 Pr1 O2 126.76(7) . . ?
O6 Pr1 O3 85.15(8) 2_556 1_546 ?
O4 Pr1 O3 125.60(6) 2_565 1_546 ?
O5 Pr1 O3 81.62(8) . 1_546 ?
O2 Pr1 O3 145.82(7) . 1_546 ?
O6 Pr1 O1 130.87(7) 2_556 . ?
O4 Pr1 O1 78.34(7) 2_565 . ?
O5 Pr1 O1 75.30(7) . . ?
O2 Pr1 O1 51.92(7) . . ?
O3 Pr1 O1 143.66(8) 1_546 . ?
O6 Pr1 N2 136.41(7) 2_556 . ?
O4 Pr1 N2 151.26(7) 2_565 . ?
O5 Pr1 N2 79.59(7) . . ?
O2 Pr1 N2 92.77(8) . . ?
O3 Pr1 N2 72.26(7) 1_546 . ?
O1 Pr1 N2 76.20(8) . . ?
O6 Pr1 N1 75.68(7) 2_556 . ?
O4 Pr1 N1 141.67(7) 2_565 . ?
O5 Pr1 N1 136.89(7) . . ?
O2 Pr1 N1 76.27(7) . . ?
O3 Pr1 N1 69.57(7) 1_546 . ?
O1 Pr1 N1 110.22(7) . . ?
N2 Pr1 N1 61.73(8) . . ?
O6 Pr1 O4 69.17(7) 2_556 1_546 ?
O4 Pr1 O4 76.14(6) 2_565 1_546 ?
O5 Pr1 O4 69.00(6) . 1_546 ?
O2 Pr1 O4 150.47(7) . 1_546 ?
O3 Pr1 O4 49.53(6) 1_546 1_546 ?
O1 Pr1 O4 138.57(7) . 1_546 ?
N2 Pr1 O4 115.91(7) . 1_546 ?
N1 Pr1 O4 110.10(6) . 1_546 ?
O6 Pr1 C1 107.96(8) 2_556 . ?
O4 Pr1 C1 77.34(7) 2_565 . ?
O5 Pr1 C1 100.80(8) . . ?
O2 Pr1 C1 26.05(7) . . ?
O3 Pr1 C1 156.82(8) 1_546 . ?
O1 Pr1 C1 25.95(8) . . ?
N2 Pr1 C1 85.41(8) . . ?
N1 Pr1 C1 94.67(8) . . ?
O4 Pr1 C1 152.74(7) 1_546 . ?
O6 Pr1 C12 75.78(8) 2_556 1_546 ?
O4 Pr1 C12 101.29(7) 2_565 1_546 ?
O5 Pr1 C12 74.34(7) . 1_546 ?
O2 Pr1 C12 158.75(7) . 1_546 ?
O3 Pr1 C12 24.33(7) 1_546 1_546 ?
O1 Pr1 C12 149.32(7) . 1_546 ?
N2 Pr1 C12 93.95(8) . 1_546 ?
N1 Pr1 C12 89.27(7) . 1_546 ?
O4 Pr1 C12 25.20(7) 1_546 1_546 ?
C1 Pr1 C12 175.13(8) . 1_546 ?
O6 Pr1 Pr1 64.69(5) 2_556 2_556 ?
O4 Pr1 Pr1 40.41(4) 2_565 2_556 ?
O5 Pr1 Pr1 70.70(5) . 2_556 ?
O2 Pr1 Pr1 119.65(5) . 2_556 ?
O3 Pr1 Pr1 85.23(5) 1_546 2_556 ?
O1 Pr1 Pr1 112.27(6) . 2_556 ?
N2 Pr1 Pr1 145.00(6) . 2_556 ?
N1 Pr1 Pr1 134.53(5) . 2_556 ?
O4 Pr1 Pr1 35.73(4) 1_546 2_556 ?
C1 Pr1 Pr1 117.49(6) . 2_556 ?
C12 Pr1 Pr1 60.90(6) 1_546 2_556 ?
C1 O1 Pr1 92.55(17) . . ?
C1 O2 Pr1 94.03(16) . . ?
C12 O3 Pr1 99.14(17) . 1_564 ?
C12 O4 Pr1 166.45(18) . 2_565 ?
C12 O4 Pr1 89.18(15) . 1_564 ?
Pr1 O4 Pr1 103.86(6) 2_565 1_564 ?
C23 O5 Pr1 131.52(18) . . ?
C23 O6 Pr1 141.15(18) . 2_556 ?
C34 N1 C45 117.8(3) . . ?
C34 N1 Pr1 121.8(2) . . ?
C45 N1 Pr1 120.43(19) . . ?
C43 N2 C44 117.9(3) . . ?
C43 N2 Pr1 121.2(2) . . ?
C44 N2 Pr1 121.0(2) . . ?
O1 C1 O2 121.1(2) . . ?
O1 C1 C2 120.8(3) . . ?
O2 C1 C2 118.1(3) . . ?
O1 C1 Pr1 61.49(14) . . ?
O2 C1 Pr1 59.91(13) . . ?
C2 C1 Pr1 174.4(2) . . ?
C3 C2 C7 118.8(2) . . ?
C3 C2 C1 117.3(3) . . ?
C7 C2 C1 123.9(3) . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
N5 C4 C3 122.5(3) . . ?
N5 C4 C15 117.2(2) . . ?
C3 C4 C15 120.2(3) . . ?
C4 N5 C6 117.8(2) . . ?
N5 C6 C11 116.9(3) . . ?
N5 C6 C7 123.8(3) . . ?
C11 C6 C7 119.3(3) . . ?
C8 C7 C6 117.9(3) . . ?
C8 C7 C2 125.8(3) . . ?
C6 C7 C2 116.3(3) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C6 120.9(3) . . ?
C10 C11 H11 119.6 . . ?
C6 C11 H11 119.6 . . ?
O3 C12 O4 122.1(2) . . ?
O3 C12 C13 118.9(2) . . ?
O4 C12 C13 119.0(2) . . ?
O3 C12 Pr1 56.53(14) . 1_564 ?
O4 C12 Pr1 65.62(13) . 1_564 ?
C13 C12 Pr1 175.3(2) . 1_564 ?
C14 C13 C18 120.1(2) . . ?
C14 C13 C12 119.2(3) . . ?
C18 C13 C12 120.6(2) . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N16 C15 C14 123.2(3) . . ?
N16 C15 C4 117.1(2) . . ?
C14 C15 C4 119.7(3) . . ?
C15 N16 C17 118.3(2) . . ?
N16 C17 C22 118.4(3) . . ?
N16 C17 C18 122.7(3) . . ?
C22 C17 C18 118.9(3) . . ?
C19 C18 C13 125.1(3) . . ?
C19 C18 C17 118.2(3) . . ?
C13 C18 C17 116.6(3) . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 120.9(4) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
O5 C23 O6 126.3(3) . . ?
O5 C23 C24 119.3(2) . . ?
O6 C23 C24 114.4(2) . . ?
C25 C24 C29 119.2(2) . . ?
C25 C24 C23 118.3(3) . . ?
C29 C24 C23 122.5(2) . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
N27 C26 C25 122.4(3) . . ?
N27 C26 C26 117.7(3) . 2_646 ?
C25 C26 C26 119.9(3) . 2_646 ?
C26 N27 C28 118.4(2) . . ?
N27 C28 C33 117.9(3) . . ?
N27 C28 C29 123.3(3) . . ?
C33 C28 C29 118.8(3) . . ?
C30 C29 C24 124.9(3) . . ?
C30 C29 C28 118.6(3) . . ?
C24 C29 C28 116.5(3) . . ?
C31 C30 C29 120.7(3) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C28 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
N1 C34 C35 123.9(3) . . ?
N1 C34 H34 118.0 . . ?
C35 C34 H34 118.0 . . ?
C36 C35 C34 118.6(3) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C35 C36 C37 119.9(3) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C45 117.8(3) . . ?
C36 C37 C38 122.5(3) . . ?
C45 C37 C38 119.7(4) . . ?
C39 C38 C37 120.4(4) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 121.8(4) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C41 C40 C44 117.9(3) . . ?
C41 C40 C39 123.4(4) . . ?
C44 C40 C39 118.8(4) . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 118.5(4) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
N2 C43 C42 123.5(4) . . ?
N2 C43 H43 118.2 . . ?
C42 C43 H43 118.2 . . ?
N2 C44 C40 122.1(3) . . ?
N2 C44 C45 117.7(3) . . ?
C40 C44 C45 120.2(3) . . ?
N1 C45 C37 122.0(3) . . ?
N1 C45 C44 119.0(3) . . ?
C37 C45 C44 119.0(3) . . ?

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
O6 Pr1 O1 C1 32.2(2) 2_556 . . . ?
O4 Pr1 O1 C1 84.99(18) 2_565 . . . ?
O5 Pr1 O1 C1 168.90(19) . . . . ?
O2 Pr1 O1 C1 -3.63(16) . . . . ?
O3 Pr1 O1 C1 -138.74(17) 1_546 . . . ?
N2 Pr1 O1 C1 -108.45(19) . . . . ?
N1 Pr1 O1 C1 -56.05(19) . . . . ?
O4 Pr1 O1 C1 137.87(17) 1_546 . . . ?
C12 Pr1 O1 C1 177.50(17) 1_546 . . . ?
Pr1 Pr1 O1 C1 107.37(17) 2_556 . . . ?
O6 Pr1 O2 C1 -149.99(18) 2_556 . . . ?
O4 Pr1 O2 C1 -77.98(18) 2_565 . . . ?
O5 Pr1 O2 C1 -5.4(2) . . . . ?
O3 Pr1 O2 C1 135.51(18) 1_546 . . . ?
O1 Pr1 O2 C1 3.62(16) . . . . ?
N2 Pr1 O2 C1 73.66(18) . . . . ?
N1 Pr1 O2 C1 133.67(19) . . . . ?
O4 Pr1 O2 C1 -119.69(19) 1_546 . . . ?
C12 Pr1 O2 C1 -178.0(2) 1_546 . . . ?
Pr1 Pr1 O2 C1 -92.57(18) 2_556 . . . ?
O6 Pr1 O5 C23 21.2(3) 2_556 . . . ?
O4 Pr1 O5 C23 -32.2(2) 2_565 . . . ?
O2 Pr1 O5 C23 -105.0(2) . . . . ?
O3 Pr1 O5 C23 96.0(2) 1_546 . . . ?
O1 Pr1 O5 C23 -112.3(3) . . . . ?
N2 Pr1 O5 C23 169.4(3) . . . . ?
N1 Pr1 O5 C23 143.6(2) . . . . ?
O4 Pr1 O5 C23 46.2(2) 1_546 . . . ?
C1 Pr1 O5 C23 -107.4(2) . . . . ?
C12 Pr1 O5 C23 72.2(2) 1_546 . . . ?
Pr1 Pr1 O5 C23 8.1(2) 2_556 . . . ?
O6 Pr1 N1 C34 -5.8(2) 2_556 . . . ?
O4 Pr1 N1 C34 26.2(3) 2_565 . . . ?
O5 Pr1 N1 C34 -147.2(2) . . . . ?
O2 Pr1 N1 C34 83.0(2) . . . . ?
O3 Pr1 N1 C34 -95.9(2) 1_546 . . . ?
O1 Pr1 N1 C34 123.0(2) . . . . ?
N2 Pr1 N1 C34 -176.2(2) . . . . ?
O4 Pr1 N1 C34 -66.8(2) 1_546 . . . ?
C1 Pr1 N1 C34 101.6(2) . . . . ?
C12 Pr1 N1 C34 -81.3(2) 1_546 . . . ?
Pr1 Pr1 N1 C34 -35.3(3) 2_556 . . . ?
O6 Pr1 N1 C45 173.3(2) 2_556 . . . ?
O4 Pr1 N1 C45 -154.82(17) 2_565 . . . ?
O5 Pr1 N1 C45 31.9(2) . . . . ?
O2 Pr1 N1 C45 -98.0(2) . . . . ?
O3 Pr1 N1 C45 83.1(2) 1_546 . . . ?
O1 Pr1 N1 C45 -58.0(2) . . . . ?
N2 Pr1 N1 C45 2.87(18) . . . . ?
O4 Pr1 N1 C45 112.23(19) 1_546 . . . ?
C1 Pr1 N1 C45 -79.4(2) . . . . ?
C12 Pr1 N1 C45 97.8(2) 1_546 . . . ?
Pr1 Pr1 N1 C45 143.74(17) 2_556 . . . ?
O6 Pr1 N2 C43 163.0(2) 2_556 . . . ?
O4 Pr1 N2 C43 -32.7(3) 2_565 . . . ?
O5 Pr1 N2 C43 16.3(2) . . . . ?
O2 Pr1 N2 C43 -110.6(2) . . . . ?
O3 Pr1 N2 C43 100.7(3) 1_546 . . . ?
O1 Pr1 N2 C43 -61.0(2) . . . . ?
N1 Pr1 N2 C43 176.6(3) . . . . ?
O4 Pr1 N2 C43 76.6(3) 1_546 . . . ?
C1 Pr1 N2 C43 -85.6(2) . . . . ?
C12 Pr1 N2 C43 89.5(2) 1_546 . . . ?
Pr1 Pr1 N2 C43 48.2(3) 2_556 . . . ?
O6 Pr1 N2 C44 -16.9(3) 2_556 . . . ?
O4 Pr1 N2 C44 147.31(18) 2_565 . . . ?
O5 Pr1 N2 C44 -163.7(2) . . . . ?
O2 Pr1 N2 C44 69.4(2) . . . . ?
O3 Pr1 N2 C44 -79.2(2) 1_546 . . . ?
O1 Pr1 N2 C44 119.1(2) . . . . ?
N1 Pr1 N2 C44 -3.37(19) . . . . ?
O4 Pr1 N2 C44 -103.3(2) 1_546 . . . ?
C1 Pr1 N2 C44 94.4(2) . . . . ?
C12 Pr1 N2 C44 -90.4(2) 1_546 . . . ?
Pr1 Pr1 N2 C44 -131.71(18) 2_556 . . . ?
Pr1 O1 C1 O2 6.6(3) . . . . ?
Pr1 O1 C1 C2 -174.1(2) . . . . ?
Pr1 O2 C1 O1 -6.7(3) . . . . ?
Pr1 O2 C1 C2 174.0(2) . . . . ?
O6 Pr1 C1 O1 -154.91(17) 2_556 . . . ?
O4 Pr1 C1 O1 -89.32(18) 2_565 . . . ?
O5 Pr1 C1 O1 -10.93(19) . . . . ?
O2 Pr1 C1 O1 173.5(3) . . . . ?
O3 Pr1 C1 O1 83.0(3) 1_546 . . . ?
N2 Pr1 C1 O1 67.54(18) . . . . ?
N1 Pr1 C1 O1 128.65(18) . . . . ?
O4 Pr1 C1 O1 -75.7(2) 1_546 . . . ?
Pr1 Pr1 C1 O1 -84.66(18) 2_556 . . . ?
O6 Pr1 C1 O2 31.61(19) 2_556 . . . ?
O4 Pr1 C1 O2 97.20(18) 2_565 . . . ?
O5 Pr1 C1 O2 175.59(17) . . . . ?
O3 Pr1 C1 O2 -90.5(3) 1_546 . . . ?
O1 Pr1 C1 O2 -173.5(3) . . . . ?
N2 Pr1 C1 O2 -105.94(18) . . . . ?
N1 Pr1 C1 O2 -44.83(18) . . . . ?
O4 Pr1 C1 O2 110.8(2) 1_546 . . . ?
Pr1 Pr1 C1 O2 101.86(17) 2_556 . . . ?
O1 C1 C2 C3 -164.3(3) . . . . ?
O2 C1 C2 C3 15.0(4) . . . . ?
O1 C1 C2 C7 13.8(4) . . . . ?
O2 C1 C2 C7 -166.9(3) . . . . ?
C7 C2 C3 C4 -2.2(4) . . . . ?
C1 C2 C3 C4 176.0(3) . . . . ?
C2 C3 C4 N5 0.6(5) . . . . ?
C2 C3 C4 C15 -177.0(3) . . . . ?
C3 C4 N5 C6 0.2(4) . . . . ?
C15 C4 N5 C6 177.8(3) . . . . ?
C4 N5 C6 C11 -177.8(3) . . . . ?
C4 N5 C6 C7 0.7(5) . . . . ?
N5 C6 C7 C8 177.6(3) . . . . ?
C11 C6 C7 C8 -3.9(5) . . . . ?
N5 C6 C7 C2 -2.3(5) . . . . ?
C11 C6 C7 C2 176.2(3) . . . . ?
C3 C2 C7 C8 -176.9(3) . . . . ?
C1 C2 C7 C8 4.9(5) . . . . ?
C3 C2 C7 C6 2.9(4) . . . . ?
C1 C2 C7 C6 -175.2(3) . . . . ?
C6 C7 C8 C9 3.1(6) . . . . ?
C2 C7 C8 C9 -177.1(4) . . . . ?
C7 C8 C9 C10 -0.3(7) . . . . ?
C8 C9 C10 C11 -1.8(7) . . . . ?
C9 C10 C11 C6 0.8(7) . . . . ?
N5 C6 C11 C10 -179.4(4) . . . . ?
C7 C6 C11 C10 2.0(6) . . . . ?
Pr1 O3 C12 O4 1.7(3) 1_564 . . . ?
Pr1 O3 C12 C13 179.1(2) 1_564 . . . ?
Pr1 O4 C12 O3 -166.0(6) 2_565 . . . ?
Pr1 O4 C12 O3 -1.5(3) 1_564 . . . ?
Pr1 O4 C12 C13 16.5(10) 2_565 . . . ?
Pr1 O4 C12 C13 -179.0(2) 1_564 . . . ?
Pr1 O4 C12 Pr1 -164.5(8) 2_565 . . 1_564 ?
O3 C12 C13 C14 -118.2(3) . . . . ?
O4 C12 C13 C14 59.4(4) . . . . ?
O3 C12 C13 C18 58.4(4) . . . . ?
O4 C12 C13 C18 -124.1(3) . . . . ?
C18 C13 C14 C15 -0.5(4) . . . . ?
C12 C13 C14 C15 176.1(3) . . . . ?
C13 C14 C15 N16 1.7(5) . . . . ?
C13 C14 C15 C4 -176.7(3) . . . . ?
N5 C4 C15 N16 -169.2(3) . . . . ?
C3 C4 C15 N16 8.6(4) . . . . ?
N5 C4 C15 C14 9.4(4) . . . . ?
C3 C4 C15 C14 -172.9(3) . . . . ?
C14 C15 N16 C17 -0.7(5) . . . . ?
C4 C15 N16 C17 177.8(3) . . . . ?
C15 N16 C17 C22 -179.6(4) . . . . ?
C15 N16 C17 C18 -1.5(5) . . . . ?
C14 C13 C18 C19 178.9(3) . . . . ?
C12 C13 C18 C19 2.3(5) . . . . ?
C14 C13 C18 C17 -1.5(5) . . . . ?
C12 C13 C18 C17 -178.0(3) . . . . ?
N16 C17 C18 C19 -177.7(4) . . . . ?
C22 C17 C18 C19 0.4(5) . . . . ?
N16 C17 C18 C13 2.5(5) . . . . ?
C22 C17 C18 C13 -179.3(4) . . . . ?
C13 C18 C19 C20 179.9(4) . . . . ?
C17 C18 C19 C20 0.2(6) . . . . ?
C18 C19 C20 C21 -0.3(8) . . . . ?
C19 C20 C21 C22 -0.2(9) . . . . ?
C20 C21 C22 C17 0.8(8) . . . . ?
N16 C17 C22 C21 177.3(4) . . . . ?
C18 C17 C22 C21 -0.9(7) . . . . ?
Pr1 O5 C23 O6 4.9(4) . . . . ?
Pr1 O5 C23 C24 -175.66(17) . . . . ?
Pr1 O6 C23 O5 -33.0(5) 2_556 . . . ?
Pr1 O6 C23 C24 147.6(2) 2_556 . . . ?
O5 C23 C24 C25 -132.4(3) . . . . ?
O6 C23 C24 C25 47.1(4) . . . . ?
O5 C23 C24 C29 50.1(4) . . . . ?
O6 C23 C24 C29 -130.4(3) . . . . ?
C29 C24 C25 C26 0.8(4) . . . . ?
C23 C24 C25 C26 -176.9(3) . . . . ?
C24 C25 C26 N27 0.6(4) . . . . ?
C24 C25 C26 C26 178.9(3) . . . 2_646 ?
C25 C26 N27 C28 -1.1(4) . . . . ?
C26 C26 N27 C28 -179.4(3) 2_646 . . . ?
C26 N27 C28 C33 178.9(3) . . . . ?
C26 N27 C28 C29 0.3(5) . . . . ?
C25 C24 C29 C30 -179.0(3) . . . . ?
C23 C24 C29 C30 -1.5(4) . . . . ?
C25 C24 C29 C28 -1.5(4) . . . . ?
C23 C24 C29 C28 176.0(3) . . . . ?
N27 C28 C29 C30 178.7(3) . . . . ?
C33 C28 C29 C30 0.1(4) . . . . ?
N27 C28 C29 C24 1.0(4) . . . . ?
C33 C28 C29 C24 -177.6(3) . . . . ?
C24 C29 C30 C31 177.4(3) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C29 C30 C31 C32 0.2(6) . . . . ?
C30 C31 C32 C33 -0.2(6) . . . . ?
C31 C32 C33 C28 0.2(6) . . . . ?
N27 C28 C33 C32 -178.8(3) . . . . ?
C29 C28 C33 C32 -0.2(5) . . . . ?
C45 N1 C34 C35 0.3(5) . . . . ?
Pr1 N1 C34 C35 179.4(2) . . . . ?
N1 C34 C35 C36 1.7(5) . . . . ?
C34 C35 C36 C37 -1.7(5) . . . . ?
C35 C36 C37 C45 0.0(5) . . . . ?
C35 C36 C37 C38 179.7(3) . . . . ?
C36 C37 C38 C39 178.5(3) . . . . ?
C45 C37 C38 C39 -1.8(5) . . . . ?
C37 C38 C39 C40 -1.6(6) . . . . ?
C38 C39 C40 C41 -175.5(4) . . . . ?
C38 C39 C40 C44 3.4(5) . . . . ?
C44 C40 C41 C42 -0.2(5) . . . . ?
C39 C40 C41 C42 178.7(4) . . . . ?
C40 C41 C42 C43 1.6(6) . . . . ?
C44 N2 C43 C42 -2.1(5) . . . . ?
Pr1 N2 C43 C42 178.0(3) . . . . ?
C41 C42 C43 N2 -0.5(6) . . . . ?
C43 N2 C44 C40 3.5(4) . . . . ?
Pr1 N2 C44 C40 -176.5(2) . . . . ?
C43 N2 C44 C45 -176.2(3) . . . . ?
Pr1 N2 C44 C45 3.7(3) . . . . ?
C41 C40 C44 N2 -2.4(5) . . . . ?
C39 C40 C44 N2 178.6(3) . . . . ?
C41 C40 C44 C45 177.3(3) . . . . ?
C39 C40 C44 C45 -1.6(5) . . . . ?
C34 N1 C45 C37 -2.2(4) . . . . ?
Pr1 N1 C45 C37 178.8(2) . . . . ?
C34 N1 C45 C44 176.7(3) . . . . ?
Pr1 N1 C45 C44 -2.4(3) . . . . ?
C36 C37 C45 N1 2.0(4) . . . . ?
C38 C37 C45 N1 -177.7(3) . . . . ?
C36 C37 C45 C44 -176.8(3) . . . . ?
C38 C37 C45 C44 3.4(4) . . . . ?
N2 C44 C45 N1 -0.9(4) . . . . ?
C40 C44 C45 N1 179.4(3) . . . . ?
N2 C44 C45 C37 178.0(3) . . . . ?
C40 C44 C45 C37 -1.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.87
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.864
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.093

# Attachment '3.cif'

data_Gd
_database_code_depnum_ccdc_archive 'CCDC 651921'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H52 Gd4 N8 O24, 4(H2 O)'
_chemical_formula_sum            'C80 H60 Gd4 N8 O28'
_chemical_formula_weight         2210.36

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.235(4)
_cell_length_b                   17.420(3)
_cell_length_c                   28.420(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.02(2)
_cell_angle_gamma                90.00
_cell_volume                     7483(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4304
_exptl_absorpt_coefficient_mu    3.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6723
_exptl_absorpt_correction_T_max  0.8133
_exptl_absorpt_process_details   sadabs

_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_reflns_number            57517
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         27.89
_reflns_number_total             17786
_reflns_number_gt                14753
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0127P)²+76.8260P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17786
_refine_ls_number_parameters     1081
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.1318
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.192
_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 0.41869(3) 0.70039(2) 0.760547(15) 0.01022(9) Uani 1 1 d . . .
Gd2 Gd -0.37381(3) 0.80020(2) 0.262124(15) 0.00984(9) Uani 1 1 d . . .
Gd3 Gd -0.40404(3) 0.64264(2) 0.343452(16) 0.01038(9) Uani 1 1 d . . .
Gd4 Gd 0.45091(3) 0.85712(2) 0.678994(16) 0.01087(9) Uani 1 1 d . . .
O1 O 0.3202(4) 0.6102(3) 0.6839(2) 0.0176(13) Uani 1 1 d . . .
O2 O 0.2893(4) 0.6277(3) 0.7483(2) 0.0159(12) Uani 1 1 d . . .
O3 O -0.2529(4) 0.6931(3) 0.3965(2) 0.0196(13) Uani 1 1 d . . .
O4 O -0.2413(4) 0.7325(3) 0.3263(2) 0.0201(13) Uani 1 1 d . . .
O5 O 0.4119(4) 0.7463(3) 0.8343(2) 0.0171(13) Uani 1 1 d . . .
O6 O 0.5228(4) 0.8272(3) 0.8886(2) 0.0176(13) Uani 1 1 d . . .
O7 O 0.4811(4) 1.0258(3) 1.1830(2) 0.0171(13) Uani 1 1 d . . .
O8 O 0.5595(4) 0.9208(3) 1.2243(2) 0.0160(12) Uani 1 1 d . . .
O9 O 0.6301(4) 0.7644(3) 1.1844(2) 0.0174(13) Uani 1 1 d . . .
O10 O 0.5086(4) 0.6925(3) 1.1295(2) 0.0176(13) Uani 1 1 d . . .
O11 O 0.4836(4) 0.5854(3) 0.8081(2) 0.0116(11) Uani 1 1 d . . .
O12 O 0.4586(4) 0.4606(3) 0.8082(2) 0.0157(12) Uani 1 1 d . . .
O13 O 0.3000(4) 0.8199(3) 0.6324(2) 0.0160(12) Uani 1 1 d . . .
O14 O 0.2862(4) 0.7695(4) 0.6993(2) 0.0202(13) Uani 1 1 d . . .
O15 O -0.2478(4) 0.8770(3) 0.2785(2) 0.0165(13) Uani 1 1 d . . .
O16 O -0.2799(4) 0.8858(3) 0.3430(2) 0.0155(12) Uani 1 1 d . . .
O17 O 0.4526(4) 0.8352(3) 0.7619(2) 0.0116(11) Uani 1 1 d . . .
H17A H 0.4147 0.8633 0.7622 0.014 Uiso 1 1 d R . .
O18 O 0.5748(4) 0.7223(3) 0.8210(2) 0.0139(12) Uani 1 1 d . . .
H18 H 0.6001 0.6940 0.8504 0.017 Uiso 1 1 d R . .
O19 O -0.4043(4) 0.6648(3) 0.2608(2) 0.0107(11) Uani 1 1 d . . .
H19 H -0.3661 0.6372 0.2605 0.013 Uiso 1 1 d R . .
O20 O 0.4682(3) 0.7225(3) 0.7012(2) 0.0107(11) Uani 1 1 d U . .
H20 H 0.4425 0.6942 0.6718 0.013 Uiso 1 1 d R . .
O21 O -0.3319(4) 0.5830(4) 0.4379(2) 0.0226(14) Uani 1 1 d . . .
H21A H -0.2818 0.5992 0.4652 0.027 Uiso 1 1 d R . .
H21B H -0.3570 0.5461 0.4433 0.027 Uiso 1 1 d R . .
O22 O -0.3005(4) 0.5425(3) 0.3524(2) 0.0186(13) Uani 1 1 d . . .
H22A H -0.2701 0.5500 0.3385 0.022 Uiso 1 1 d R . .
H22B H -0.2952 0.5006 0.3694 0.022 Uiso 1 1 d R . .
O23 O 0.3722(4) 0.9688(3) 0.6824(3) 0.0238(15) Uani 1 1 d . . .
H23A H 0.3462 0.9657 0.6995 0.029 Uiso 1 1 d R . .
H23B H 0.3711 1.0106 0.6666 0.029 Uiso 1 1 d R . .
O24 O 0.3706(4) 0.9089(4) 0.5821(2) 0.0260(15) Uani 1 1 d . . .
H24A H 0.3207 0.8901 0.5565 0.031 Uiso 1 1 d R . .
H24B H 0.3926 0.9456 0.5741 0.031 Uiso 1 1 d R . .
N1 N -0.0087(5) 0.5714(4) 0.5655(3) 0.0198(16) Uani 1 1 d . . .
N2 N 0.0664(5) 0.6376(4) 0.4820(3) 0.0156(15) Uani 1 1 d . . .
N3 N 0.3907(5) 0.8124(4) 1.0013(3) 0.0135(14) Uani 1 1 d . . .
N4 N 0.5720(5) 0.9439(4) 1.0522(3) 0.0135(14) Uani 1 1 d . . .
N5 N 0.6146(5) 0.6995(4) 1.0027(3) 0.0146(15) Uani 1 1 d . . .
N6 N 0.4375(5) 0.5693(4) 0.9655(3) 0.0138(14) Uani 1 1 d . . .
N7 N -0.0260(5) 0.8467(4) 0.5395(3) 0.0210(17) Uani 1 1 d . . .
N8 N 0.0479(5) 0.9360(4) 0.4607(3) 0.0174(15) Uani 1 1 d . . .
C1 C 0.2676(6) 0.6099(5) 0.6993(4) 0.0204(19) Uani 1 1 d . . .
C2 C 0.1719(6) 0.5924(4) 0.6545(4) 0.0162(17) Uani 1 1 d . . .
C3 C 0.1097(6) 0.5603(5) 0.6659(3) 0.0180(18) Uani 1 1 d . . .
C4 C 0.1349(6) 0.5388(5) 0.7205(4) 0.0208(19) Uani 1 1 d . . .
H4 H 0.1943 0.5458 0.7520 0.025 Uiso 1 1 calc R . .
C5 C 0.0734(6) 0.5078(6) 0.7283(4) 0.033(3) Uani 1 1 d . . .
H5 H 0.0898 0.4951 0.7655 0.040 Uiso 1 1 calc R . .
C6 C -0.0147(7) 0.4943(6) 0.6814(4) 0.034(3) Uani 1 1 d . . .
H6 H -0.0564 0.4714 0.6871 0.041 Uiso 1 1 calc R . .
C7 C -0.0392(6) 0.5143(5) 0.6283(4) 0.0212(19) Uani 1 1 d . . .
H7 H -0.0980 0.5050 0.5968 0.025 Uiso 1 1 calc R . .
C8 C 0.0224(6) 0.5488(5) 0.6197(4) 0.0191(19) Uani 1 1 d . . .
C9 C 0.0485(6) 0.6032(4) 0.5566(3) 0.0131(17) Uani 1 1 d . . .
C10 C 0.1385(6) 0.6127(5) 0.5996(3) 0.0139(17) Uani 1 1 d . . .
H10 H 0.1770 0.6337 0.5903 0.017 Uiso 1 1 calc R . .
C11 C 0.0123(6) 0.6322(4) 0.4984(3) 0.0137(17) Uani 1 1 d . . .
C12 C -0.0768(6) 0.6553(5) 0.4637(4) 0.0202(19) Uani 1 1 d . . .
H12 H -0.1133 0.6515 0.4777 0.024 Uiso 1 1 calc R . .
C13 C -0.1121(6) 0.6834(5) 0.4098(3) 0.0159(17) Uani 1 1 d . . .
C14 C -0.0557(6) 0.6910(5) 0.3906(3) 0.0176(18) Uani 1 1 d . . .
C15 C -0.0783(7) 0.7214(6) 0.3370(4) 0.029(2) Uani 1 1 d . . .
H15 H -0.1371 0.7385 0.3105 0.034 Uiso 1 1 calc R . .
C16 C -0.0187(7) 0.7266(6) 0.3229(4) 0.030(2) Uani 1 1 d . . .
H16 H -0.0363 0.7463 0.2869 0.036 Uiso 1 1 calc R . .
C17 C 0.0694(6) 0.7027(5) 0.3618(4) 0.023(2) Uani 1 1 d . . .
H17 H 0.1109 0.7065 0.3517 0.027 Uiso 1 1 calc R . .
C18 C 0.0961(6) 0.6738(5) 0.4142(4) 0.022(2) Uani 1 1 d . . .
H18A H 0.1558 0.6586 0.4404 0.026 Uiso 1 1 calc R . .
C19 C 0.0345(6) 0.6669(5) 0.4288(3) 0.0148(17) Uani 1 1 d . . .
C20 C -0.2085(6) 0.7044(4) 0.3749(3) 0.0153(17) Uani 1 1 d . . .
C21 C 0.4560(6) 0.7893(5) 0.8766(3) 0.0159(17) Uani 1 1 d . . .
C22 C 0.4254(6) 0.7965(5) 0.9163(3) 0.0138(17) Uani 1 1 d . . .
C23 C 0.3552(5) 0.7528(4) 0.9124(3) 0.0109(16) Uani 1 1 d . . .
C24 C 0.2984(6) 0.7010(4) 0.8680(3) 0.0152(17) Uani 1 1 d . . .
H24 H 0.3030 0.6960 0.8364 0.018 Uiso 1 1 calc R . .
C25 C 0.2381(6) 0.6590(5) 0.8699(4) 0.0164(17) Uani 1 1 d . . .
H25 H 0.2008 0.6250 0.8395 0.020 Uiso 1 1 calc R . .
C26 C 0.2287(6) 0.6641(5) 0.9157(4) 0.0192(18) Uani 1 1 d . . .
H26 H 0.1869 0.6330 0.9167 0.023 Uiso 1 1 calc R . .
C27 C 0.2808(6) 0.7146(5) 0.9588(4) 0.0176(18) Uani 1 1 d . . .
H27 H 0.2749 0.7186 0.9899 0.021 Uiso 1 1 calc R . .
C28 C 0.3441(6) 0.7616(5) 0.9575(3) 0.0152(17) Uani 1 1 d . . .
C29 C 0.4529(5) 0.8537(4) 1.0023(3) 0.0120(16) Uani 1 1 d . . .
C30 C 0.4723(6) 0.8465(5) 0.9611(3) 0.0156(17) Uani 1 1 d . . .
H30 H 0.5183 0.8764 0.9642 0.019 Uiso 1 1 calc R . .
C31 C 0.5073(6) 0.9077(5) 1.0511(3) 0.0139(17) Uani 1 1 d . . .
C32 C 0.4883(5) 0.9159(4) 1.0935(3) 0.0100(15) Uani 1 1 d . . .
H32 H 0.4394 0.8906 1.0901 0.012 Uiso 1 1 calc R . .
C33 C 0.5437(6) 0.9619(4) 1.1393(3) 0.0150(17) Uani 1 1 d . . .
C34 C 0.6127(6) 1.0017(5) 1.1428(4) 0.0168(18) Uani 1 1 d . . .
C35 C 0.6729(6) 1.0512(5) 1.1884(4) 0.0189(18) Uani 1 1 d U . .
H35 H 0.6688 1.0576 1.2200 0.023 Uiso 1 1 calc R . .
C36 C 0.7371(6) 1.0895(5) 1.1862(4) 0.021(2) Uani 1 1 d . . .
H36 H 0.7754 1.1242 1.2158 0.026 Uiso 1 1 calc R . .
C37 C 0.7473(6) 1.0785(5) 1.1415(4) 0.0205(19) Uani 1 1 d . . .
H37 H 0.7922 1.1056 1.1412 0.025 Uiso 1 1 calc R . .
C38 C 0.6933(6) 1.0294(5) 1.0981(4) 0.0200(19) Uani 1 1 d . . .
H38 H 0.7022 1.0210 1.0687 0.024 Uiso 1 1 calc R . .
C39 C 0.6246(6) 0.9911(5) 1.0970(4) 0.0185(18) Uani 1 1 d . . .
C40 C 0.5248(6) 0.9712(5) 1.1849(4) 0.0165(17) Uani 1 1 d . . .
C41 C 0.5776(6) 0.7261(5) 1.1399(3) 0.0159(18) Uani 1 1 d . . .
C42 C 0.5945(6) 0.7225(4) 1.0933(3) 0.0116(16) Uani 1 1 d . . .
C43 C 0.6622(5) 0.7636(4) 1.0931(3) 0.0107(16) Uani 1 1 d . . .
C44 C 0.7236(6) 0.8153(5) 1.1361(4) 0.0192(19) Uani 1 1 d . . .
H44 H 0.7228 0.8228 1.1689 0.023 Uiso 1 1 calc R . .
C45 C 0.7838(6) 0.8542(5) 1.1307(4) 0.021(2) Uani 1 1 d . . .
H45 H 0.8247 0.8884 1.1597 0.026 Uiso 1 1 calc R . .
C46 C 0.7843(6) 0.8433(5) 1.0822(4) 0.0203(19) Uani 1 1 d . . .
H46 H 0.8252 0.8716 1.0783 0.024 Uiso 1 1 calc R . .
C47 C 0.7287(6) 0.7939(5) 1.0406(4) 0.0188(18) Uani 1 1 d . . .
H47 H 0.7310 0.7881 1.0082 0.023 Uiso 1 1 calc R . .
C48 C 0.6669(6) 0.7506(5) 1.0451(3) 0.0130(16) Uani 1 1 d . . .
C49 C 0.5539(6) 0.6615(4) 1.0055(3) 0.0127(16) Uani 1 1 d . . .
C50 C 0.5420(6) 0.6739(5) 1.0496(3) 0.0153(17) Uani 1 1 d . . .
H50 H 0.4958 0.6475 1.0488 0.018 Uiso 1 1 calc R . .
C51 C 0.4959(6) 0.6054(4) 0.9597(3) 0.0112(16) Uani 1 1 d . . .
C52 C 0.5031(6) 0.5933(5) 0.9132(3) 0.0153(17) Uani 1 1 d . . .
H52 H 0.5458 0.6209 0.9107 0.018 Uiso 1 1 calc R . .
C53 C 0.4488(5) 0.5424(4) 0.8721(3) 0.0131(16) Uani 1 1 d . . .
C54 C 0.3841(6) 0.5013(4) 0.8758(3) 0.0141(17) Uani 1 1 d . . .
C55 C 0.3224(6) 0.4486(5) 0.8350(3) 0.0162(17) Uani 1 1 d . . .
H55 H 0.3219 0.4381 0.8020 0.019 Uiso 1 1 calc R . .
C56 C 0.2628(6) 0.4125(5) 0.8430(4) 0.0180(18) Uani 1 1 d . . .
H56 H 0.2215 0.3772 0.8153 0.022 Uiso 1 1 calc R . .
C57 C 0.2623(6) 0.4270(5) 0.8916(4) 0.0175(18) Uani 1 1 d . . .
H57 H 0.2218 0.4007 0.8969 0.021 Uiso 1 1 calc R . .
C58 C 0.3200(6) 0.4790(5) 0.9312(4) 0.0197(19) Uani 1 1 d . . .
H58 H 0.3188 0.4892 0.9636 0.024 Uiso 1 1 calc R . .
C59 C 0.3822(5) 0.5182(4) 0.9242(3) 0.0123(16) Uani 1 1 d . . .
C60 C 0.4639(6) 0.5281(5) 0.8255(3) 0.0149(17) Uani 1 1 d . . .
C61 C 0.2556(6) 0.8019(5) 0.6531(3) 0.0155(17) Uani 1 1 d . . .
C62 C 0.1559(5) 0.8198(4) 0.6164(3) 0.0135(17) Uani 1 1 d . . .
C63 C 0.0971(5) 0.8015(5) 0.6333(3) 0.0153(17) Uani 1 1 d . . .
C64 C 0.1207(7) 0.7681(5) 0.6852(3) 0.023(2) Uani 1 1 d . . .
H64 H 0.1810 0.7564 0.7130 0.027 Uiso 1 1 calc R . .
C65 C 0.0579(7) 0.7525(6) 0.6959(4) 0.025(2) Uani 1 1 d . . .
H65 H 0.0757 0.7332 0.7321 0.030 Uiso 1 1 calc R . .
C66 C -0.0331(6) 0.7646(6) 0.6542(4) 0.024(2) Uani 1 1 d . . .
H66 H -0.0763 0.7514 0.6616 0.029 Uiso 1 1 calc R . .
C67 C -0.0578(6) 0.7957(6) 0.6031(4) 0.025(2) Uani 1 1 d . . .
H67 H -0.1188 0.8048 0.5752 0.030 Uiso 1 1 calc R . .
C68 C 0.0051(6) 0.8146(5) 0.5911(4) 0.0180(18) Uani 1 1 d . . .
C69 C 0.0306(6) 0.8659(5) 0.5269(3) 0.0143(17) Uani 1 1 d . . .
C70 C 0.1239(6) 0.8523(4) 0.5648(3) 0.0141(17) Uani 1 1 d . . .
H70 H 0.1629 0.8658 0.5540 0.017 Uiso 1 1 calc R . .
C71 C -0.0065(6) 0.8998(5) 0.4696(3) 0.0143(17) Uani 1 1 d . . .
C72 C -0.0976(6) 0.8882(5) 0.4269(3) 0.0141(17) Uani 1 1 d . . .
H72 H -0.1343 0.8627 0.4359 0.017 Uiso 1 1 calc R . .
C73 C -0.1327(5) 0.9137(5) 0.3726(3) 0.0123(16) Uani 1 1 d . . .
C74 C -0.0745(5) 0.9545(5) 0.3615(3) 0.0136(16) Uani 1 1 d U . .
C75 C -0.1056(6) 0.9860(5) 0.3074(4) 0.0205(19) Uani 1 1 d . . .
H75 H -0.1657 0.9800 0.2768 0.025 Uiso 1 1 calc R . .
C76 C -0.0474(7) 1.0254(6) 0.2998(4) 0.030(2) Uani 1 1 d . . .
H76 H -0.0680 1.0472 0.2638 0.036 Uiso 1 1 calc R . .
C77 C 0.0420(7) 1.0340(6) 0.3447(4) 0.029(2) Uani 1 1 d . . .
H77 H 0.0817 1.0608 0.3389 0.035 Uiso 1 1 calc R . .
C78 C 0.0716(6) 1.0034(5) 0.3971(4) 0.023(2) Uani 1 1 d . . .
H78 H 0.1321 1.0091 0.4273 0.027 Uiso 1 1 calc R . .
C79 C 0.0145(5) 0.9641(5) 0.4069(3) 0.0139(17) Uani 1 1 d . . .
C80 C -0.2268(6) 0.8927(5) 0.3278(3) 0.0149(17) Uani 1 1 d . . .
O25 O 0.3301(8) 0.6868(6) 0.5804(4) 0.079(3) Uani 1 1 d . . .
H25A H 0.2892 0.7198 0.5693 0.094 Uiso 1 1 d R . .
H25B H 0.3260 0.6494 0.5981 0.094 Uiso 1 1 d R . .
O26 O 0.7637(5) 0.9964(4) 0.4525(3) 0.0377(19) Uani 1 1 d . . .
H26A H 0.7517 0.9633 0.4271 0.045 Uiso 1 1 d R . .
H26B H 0.8183 1.0080 0.4713 0.045 Uiso 1 1 d R . .
O27 O 0.6998(5) 0.8401(4) 0.4404(3) 0.0270(15) Uani 1 1 d . . .
H27A H 0.7083 0.8752 0.4637 0.032 Uiso 1 1 d R . .
H27B H 0.7387 0.8049 0.4556 0.032 Uiso 1 1 d R . .
O28 O 0.8218(4) 0.9960(4) 0.9768(3) 0.0250(15) Uani 1 1 d . . .
H28A H 0.8661 0.9757 0.9791 0.030 Uiso 1 1 d R . .
H28B H 0.8378 1.0149 1.0087 0.030 Uiso 1 1 d R . .


_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 2.310(6) . ?
Gd1 O11 2.335(5) . ?
Gd1 O20 2.348(5) . ?
Gd1 O14 2.369(6) . ?
Gd1 O18 2.394(6) . ?
Gd1 O17 2.423(5) . ?
Gd1 O1 2.462(6) . ?
Gd1 O2 2.524(6) . ?
Gd1 C1 2.782(9) . ?
Gd1 Gd2 3.7588(10) 4_676 ?
Gd1 Gd4 3.8335(8) . ?
Gd1 Gd3 3.8672(9) 4_676 ?
Gd2 O9 2.334(6) 1_454 ?
Gd2 O18 2.363(5) 4_475 ?
Gd2 O8 2.363(6) 1_454 ?
Gd2 O4 2.372(6) . ?
Gd2 O19 2.419(5) . ?
Gd2 O20 2.424(5) 4_475 ?
Gd2 O16 2.456(6) . ?
Gd2 O15 2.468(6) . ?
Gd2 C80 2.770(8) . ?
Gd2 Gd1 3.7588(10) 4_475 ?
Gd2 Gd3 3.8216(8) . ?
Gd2 Gd4 3.8546(9) 4_475 ?
Gd3 O7 2.345(5) 2_546 ?
Gd3 O17 2.361(5) 4_475 ?
Gd3 O6 2.370(6) 4_475 ?
Gd3 O19 2.377(5) . ?
Gd3 O18 2.411(5) 4_475 ?
Gd3 O3 2.447(6) . ?
Gd3 O21 2.464(6) . ?
Gd3 O22 2.477(6) . ?
Gd3 Gd1 3.8671(9) 4_475 ?
Gd3 Gd4 3.8740(16) 4_475 ?
Gd4 O12 2.331(6) 2_656 ?
Gd4 O10 2.344(6) 4_575 ?
Gd4 O17 2.371(5) . ?
Gd4 O19 2.377(5) 4_676 ?
Gd4 O13 2.381(6) . ?
Gd4 O20 2.402(5) . ?
Gd4 O23 2.452(6) . ?
Gd4 O24 2.456(6) . ?
Gd4 Gd2 3.8547(9) 4_676 ?
Gd4 Gd3 3.8741(16) 4_676 ?
O1 C1 1.257(11) . ?
O2 C1 1.255(10) . ?
O3 C20 1.276(11) . ?
O4 C20 1.259(10) . ?
O5 C21 1.253(10) . ?
O6 C21 1.253(11) . ?
O6 Gd3 2.370(6) 4_676 ?
O7 C40 1.223(10) . ?
O7 Gd3 2.345(5) 2_556 ?
O8 C40 1.278(10) . ?
O8 Gd2 2.363(5) 1_656 ?
O9 C41 1.268(10) . ?
O9 Gd2 2.334(6) 1_656 ?
O10 C41 1.262(11) . ?
O10 Gd4 2.344(6) 4_576 ?
O11 C60 1.251(10) . ?
O12 C60 1.257(10) . ?
O12 Gd4 2.331(6) 2_646 ?
O13 C61 1.278(10) . ?
O14 C61 1.239(10) . ?
O15 C80 1.257(10) . ?
O16 C80 1.268(10) . ?
O17 Gd3 2.361(5) 4_676 ?
O17 H17A 0.8500 . ?
O18 Gd2 2.363(5) 4_676 ?
O18 Gd3 2.411(5) 4_676 ?
O18 H18 0.8498 . ?
O19 Gd4 2.377(5) 4_475 ?
O19 H19 0.8500 . ?
O20 Gd2 2.424(5) 4_676 ?
O20 H20 0.8500 . ?
O21 H21A 0.8502 . ?
O21 H21B 0.8501 . ?
O22 H22A 0.8504 . ?
O22 H22B 0.8502 . ?
O23 H23A 0.8502 . ?
O23 H23B 0.8500 . ?
O24 H24A 0.8503 . ?
O24 H24B 0.8497 . ?
N1 C9 1.325(11) . ?
N1 C8 1.368(11) . ?
N2 C11 1.310(11) . ?
N2 C19 1.380(10) . ?
N3 C29 1.332(11) . ?
N3 C28 1.369(10) . ?
N4 C31 1.324(10) . ?
N4 C39 1.362(11) . ?
N5 C49 1.330(11) . ?
N5 C48 1.366(10) . ?
N6 C51 1.324(10) . ?
N6 C59 1.364(10) . ?
N7 C69 1.313(11) . ?
N7 C68 1.362(11) . ?
N8 C71 1.313(11) . ?
N8 C79 1.380(10) . ?
C1 C2 1.507(12) . ?
C2 C10 1.367(11) . ?
C2 C3 1.455(12) . ?
C3 C4 1.400(11) . ?
C3 C8 1.400(12) . ?
C4 C5 1.370(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.420(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.357(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.411(13) . ?
C7 H7 0.9500 . ?
C9 C10 1.404(11) . ?
C9 C11 1.483(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.408(12) . ?
C12 C13 1.377(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.416(12) . ?
C13 C20 1.502(12) . ?
C14 C19 1.436(12) . ?
C14 C15 1.438(12) . ?
C15 C16 1.354(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.411(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(12) . ?
C18 H18A 0.9500 . ?
C21 C22 1.520(11) . ?
C22 C30 1.375(11) . ?
C22 C23 1.439(11) . ?
C23 C28 1.412(11) . ?
C23 C24 1.421(11) . ?
C24 C25 1.347(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.408(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.369(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.433(12) . ?
C27 H27 0.9500 . ?
C29 C30 1.404(11) . ?
C29 C31 1.500(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.437(10) . ?
C32 C33 1.373(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(12) . ?
C33 C40 1.523(12) . ?
C34 C35 1.427(12) . ?
C34 C39 1.445(12) . ?
C35 C36 1.380(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.396(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.365(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.403(13) . ?
C38 H38 0.9500 . ?
C41 C42 1.521(11) . ?
C42 C50 1.359(11) . ?
C42 C43 1.431(11) . ?
C43 C44 1.423(11) . ?
C43 C48 1.431(11) . ?
C44 C45 1.369(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.398(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.350(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.421(11) . ?
C47 H47 0.9500 . ?
C49 C50 1.403(11) . ?
C49 C51 1.492(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.417(10) . ?
C52 C53 1.355(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.432(12) . ?
C53 C60 1.519(11) . ?
C54 C55 1.411(11) . ?
C54 C59 1.426(11) . ?
C55 C56 1.382(12) . ?
C55 H55 0.9500 . ?
C56 C57 1.409(12) . ?
C56 H56 0.9500 . ?
C57 C58 1.366(12) . ?
C57 H57 0.9500 . ?
C58 C59 1.430(12) . ?
C58 H58 0.9500 . ?
C61 C62 1.539(11) . ?
C62 C70 1.361(11) . ?
C62 C63 1.436(12) . ?
C63 C64 1.408(11) . ?
C63 C68 1.433(12) . ?
C64 C65 1.367(14) . ?
C64 H64 0.9500 . ?
C65 C66 1.415(13) . ?
C65 H65 0.9500 . ?
C66 C67 1.368(13) . ?
C66 H66 0.9500 . ?
C67 C68 1.408(13) . ?
C67 H67 0.9500 . ?
C69 C70 1.434(12) . ?
C69 C71 1.491(10) . ?
C70 H70 0.9500 . ?
C71 C72 1.421(11) . ?
C72 C73 1.373(10) . ?
C72 H72 0.9500 . ?
C73 C74 1.450(11) . ?
C73 C80 1.501(11) . ?
C74 C79 1.408(11) . ?
C74 C75 1.418(11) . ?
C75 C76 1.378(13) . ?
C75 H75 0.9500 . ?
C76 C77 1.408(14) . ?
C76 H76 0.9500 . ?
C77 C78 1.377(12) . ?
C77 H77 0.9500 . ?
C78 C79 1.399(12) . ?
C78 H78 0.9500 . ?
O25 H25A 0.8499 . ?
O25 H25B 0.8504 . ?
O26 H26A 0.8501 . ?
O26 H26B 0.8500 . ?
O27 H27A 0.8501 . ?
O27 H27B 0.8499 . ?
O28 H28A 0.8498 . ?
O28 H28B 0.8501 . ?

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 O11 92.2(2) . . ?
O5 Gd1 O20 146.3(2) . . ?
O11 Gd1 O20 106.43(19) . . ?
O5 Gd1 O14 86.5(2) . . ?
O11 Gd1 O14 147.1(2) . . ?
O20 Gd1 O14 91.88(19) . . ?
O5 Gd1 O18 86.5(2) . . ?
O11 Gd1 O18 72.96(19) . . ?
O20 Gd1 O18 73.05(18) . . ?
O14 Gd1 O18 139.5(2) . . ?
O5 Gd1 O17 78.0(2) . . ?
O11 Gd1 O17 141.24(18) . . ?
O20 Gd1 O17 69.84(18) . . ?
O14 Gd1 O17 70.5(2) . . ?
O18 Gd1 O17 69.11(18) . . ?
O5 Gd1 O1 129.8(2) . . ?
O11 Gd1 O1 81.22(19) . . ?
O20 Gd1 O1 81.52(19) . . ?
O14 Gd1 O1 74.6(2) . . ?
O18 Gd1 O1 136.3(2) . . ?
O17 Gd1 O1 133.34(18) . . ?
O5 Gd1 O2 77.2(2) . . ?
O11 Gd1 O2 77.40(19) . . ?
O20 Gd1 O2 133.52(18) . . ?
O14 Gd1 O2 70.3(2) . . ?
O18 Gd1 O2 145.46(18) . . ?
O17 Gd1 O2 134.32(19) . . ?
O1 Gd1 O2 52.76(19) . . ?
O5 Gd1 C1 103.1(3) . . ?
O11 Gd1 C1 83.1(2) . . ?
O20 Gd1 C1 106.7(2) . . ?
O14 Gd1 C1 65.3(2) . . ?
O18 Gd1 C1 154.6(2) . . ?
O17 Gd1 C1 135.5(2) . . ?
O1 Gd1 C1 26.9(2) . . ?
O2 Gd1 C1 26.8(2) . . ?
O5 Gd1 Gd2 123.69(16) . 4_676 ?
O11 Gd1 Gd2 79.03(14) . 4_676 ?
O20 Gd1 Gd2 38.74(13) . 4_676 ?
O14 Gd1 Gd2 128.06(15) . 4_676 ?
O18 Gd1 Gd2 37.51(13) . 4_676 ?
O17 Gd1 Gd2 75.91(14) . 4_676 ?
O1 Gd1 Gd2 103.88(15) . 4_676 ?
O2 Gd1 Gd2 149.01(13) . 4_676 ?
C1 Gd1 Gd2 130.1(2) . 4_676 ?
O5 Gd1 Gd4 113.94(15) . . ?
O11 Gd1 Gd4 139.60(14) . . ?
O20 Gd1 Gd4 36.68(13) . . ?
O14 Gd1 Gd4 68.42(15) . . ?
O18 Gd1 Gd4 78.30(13) . . ?
O17 Gd1 Gd4 36.45(13) . . ?
O1 Gd1 Gd4 101.68(14) . . ?
O2 Gd1 Gd4 136.17(12) . . ?
C1 Gd1 Gd4 117.27(18) . . ?
Gd2 Gd1 Gd4 61.013(16) 4_676 . ?
O5 Gd1 Gd3 69.71(15) . 4_676 ?
O11 Gd1 Gd3 105.87(13) . 4_676 ?
O20 Gd1 Gd3 78.19(13) . 4_676 ?
O14 Gd1 Gd3 104.45(16) . 4_676 ?
O18 Gd1 Gd3 36.56(13) . 4_676 ?
O17 Gd1 Gd3 35.52(12) . 4_676 ?
O1 Gd1 Gd3 159.66(14) . 4_676 ?
O2 Gd1 Gd3 146.82(13) . 4_676 ?
C1 Gd1 Gd3 168.4(2) . 4_676 ?
Gd2 Gd1 Gd3 60.130(18) 4_676 4_676 ?
Gd4 Gd1 Gd3 60.41(2) . 4_676 ?
O9 Gd2 O18 149.30(19) 1_454 4_475 ?
O9 Gd2 O8 95.0(2) 1_454 1_454 ?
O18 Gd2 O8 99.4(2) 4_475 1_454 ?
O9 Gd2 O4 92.1(2) 1_454 . ?
O18 Gd2 O4 90.6(2) 4_475 . ?
O8 Gd2 O4 146.7(2) 1_454 . ?
O9 Gd2 O19 81.58(19) 1_454 . ?
O18 Gd2 O19 70.75(18) 4_475 . ?
O8 Gd2 O19 143.5(2) 1_454 . ?
O4 Gd2 O19 69.74(19) . . ?
O9 Gd2 O20 86.2(2) 1_454 4_475 ?
O18 Gd2 O20 72.26(19) 4_475 4_475 ?
O8 Gd2 O20 73.5(2) 1_454 4_475 ?
O4 Gd2 O20 139.53(19) . 4_475 ?
O19 Gd2 O20 70.02(18) . 4_475 ?
O9 Gd2 O16 132.3(2) 1_454 . ?
O18 Gd2 O16 77.50(19) 4_475 . ?
O8 Gd2 O16 78.4(2) 1_454 . ?
O4 Gd2 O16 72.9(2) . . ?
O19 Gd2 O16 129.82(18) . . ?
O20 Gd2 O16 134.10(19) 4_475 . ?
O9 Gd2 O15 78.76(19) 1_454 . ?
O18 Gd2 O15 130.72(18) 4_475 . ?
O8 Gd2 O15 78.0(2) 1_454 . ?
O4 Gd2 O15 71.6(2) . . ?
O19 Gd2 O15 135.53(19) . . ?
O20 Gd2 O15 146.36(18) 4_475 . ?
O16 Gd2 O15 53.54(18) . . ?
O9 Gd2 C80 105.2(2) 1_454 . ?
O18 Gd2 C80 103.7(2) 4_475 . ?
O8 Gd2 C80 81.2(2) 1_454 . ?
O4 Gd2 C80 65.5(2) . . ?
O19 Gd2 C80 134.9(2) . . ?
O20 Gd2 C80 153.2(2) 4_475 . ?
O16 Gd2 C80 27.2(2) . . ?
O15 Gd2 C80 27.0(2) . . ?
O9 Gd2 Gd1 123.48(15) 1_454 4_475 ?
O18 Gd2 Gd1 38.08(14) 4_475 4_475 ?
O8 Gd2 Gd1 74.84(15) 1_454 4_475 ?
O4 Gd2 Gd1 126.43(15) . 4_475 ?
O19 Gd2 Gd1 77.05(14) . 4_475 ?
O20 Gd2 Gd1 37.33(13) 4_475 4_475 ?
O16 Gd2 Gd1 100.57(14) . 4_475 ?
O15 Gd2 Gd1 145.93(14) . 4_475 ?
C80 Gd2 Gd1 126.75(18) . 4_475 ?
O9 Gd2 Gd3 118.14(14) 1_454 . ?
O18 Gd2 Gd3 37.27(13) 4_475 . ?
O8 Gd2 Gd3 134.58(15) 1_454 . ?
O4 Gd2 Gd3 66.91(15) . . ?
O19 Gd2 Gd3 36.81(12) . . ?
O20 Gd2 Gd3 78.39(12) 4_475 . ?
O16 Gd2 Gd3 97.54(13) . . ?
O15 Gd2 Gd3 135.19(13) . . ?
C80 Gd2 Gd3 115.05(17) . . ?
Gd1 Gd2 Gd3 61.340(16) 4_475 . ?
O9 Gd2 Gd4 71.59(14) 1_454 4_475 ?
O18 Gd2 Gd4 78.16(13) 4_475 4_475 ?
O8 Gd2 Gd4 108.29(15) 1_454 4_475 ?
O4 Gd2 Gd4 104.86(15) . 4_475 ?
O19 Gd2 Gd4 36.15(12) . 4_475 ?
O20 Gd2 Gd4 36.80(13) 4_475 4_475 ?
O16 Gd2 Gd4 155.52(13) . 4_475 ?
O15 Gd2 Gd4 150.05(13) . 4_475 ?
C80 Gd2 Gd4 170.03(17) . 4_475 ?
Gd1 Gd2 Gd4 60.449(18) 4_475 4_475 ?
Gd3 Gd2 Gd4 60.62(2) . 4_475 ?
O7 Gd3 O17 72.0(2) 2_546 4_475 ?
O7 Gd3 O6 87.0(2) 2_546 4_475 ?
O17 Gd3 O6 81.1(2) 4_475 4_475 ?
O7 Gd3 O19 98.88(19) 2_546 . ?
O17 Gd3 O19 67.35(19) 4_475 . ?
O6 Gd3 O19 143.90(19) 4_475 . ?
O7 Gd3 O18 141.6(2) 2_546 4_475 ?
O17 Gd3 O18 69.84(19) 4_475 4_475 ?
O6 Gd3 O18 82.63(19) 4_475 4_475 ?
O19 Gd3 O18 70.65(18) . 4_475 ?
O7 Gd3 O3 140.9(2) 2_546 . ?
O17 Gd3 O3 142.46(19) 4_475 . ?
O6 Gd3 O3 111.5(2) 4_475 . ?
O19 Gd3 O3 86.00(19) . . ?
O18 Gd3 O3 76.8(2) 4_475 . ?
O7 Gd3 O21 80.9(2) 2_546 . ?
O17 Gd3 O21 139.6(2) 4_475 . ?
O6 Gd3 O21 67.8(2) 4_475 . ?
O19 Gd3 O21 148.2(2) . . ?
O18 Gd3 O21 127.52(19) 4_475 . ?
O3 Gd3 O21 75.5(2) . . ?
O7 Gd3 O22 73.0(2) 2_546 . ?
O17 Gd3 O22 125.32(19) 4_475 . ?
O6 Gd3 O22 136.7(2) 4_475 . ?
O19 Gd3 O22 78.23(19) . . ?
O18 Gd3 O22 135.6(2) 4_475 . ?
O3 Gd3 O22 70.1(2) . . ?
O21 Gd3 O22 71.3(2) . . ?
O7 Gd3 Gd2 133.84(13) 2_546 . ?
O17 Gd3 Gd2 75.19(14) 4_475 . ?
O6 Gd3 Gd2 118.91(14) 4_475 . ?
O19 Gd3 Gd2 37.56(13) . . ?
O18 Gd3 Gd2 36.40(13) 4_475 . ?
O3 Gd3 Gd2 67.75(14) . . ?
O21 Gd3 Gd2 142.42(16) . . ?
O22 Gd3 Gd2 102.02(14) . . ?
O7 Gd3 Gd1 105.75(15) 2_546 4_475 ?
O17 Gd3 Gd1 36.61(13) 4_475 4_475 ?
O6 Gd3 Gd1 68.97(14) 4_475 4_475 ?
O19 Gd3 Gd1 75.19(13) . 4_475 ?
O18 Gd3 Gd1 36.25(14) 4_475 4_475 ?
O3 Gd3 Gd1 112.99(14) . 4_475 ?
O21 Gd3 Gd1 135.82(15) . 4_475 ?
O22 Gd3 Gd1 152.86(14) . 4_475 ?
Gd2 Gd3 Gd1 58.529(17) . 4_475 ?
O7 Gd3 Gd4 74.45(13) 2_546 4_475 ?
O17 Gd3 Gd4 35.14(14) 4_475 4_475 ?
O6 Gd3 Gd4 116.20(15) 4_475 4_475 ?
O19 Gd3 Gd4 35.44(13) . 4_475 ?
O18 Gd3 Gd4 77.26(12) 4_475 4_475 ?
O3 Gd3 Gd4 121.11(14) . 4_475 ?
O21 Gd3 Gd4 154.59(15) . 4_475 ?
O22 Gd3 Gd4 95.25(14) . 4_475 ?
Gd2 Gd3 Gd4 60.111(18) . 4_475 ?
Gd1 Gd3 Gd4 59.366(18) 4_475 4_475 ?
O12 Gd4 O10 82.1(2) 2_656 4_575 ?
O12 Gd4 O17 110.78(19) 2_656 . ?
O10 Gd4 O17 141.02(19) 4_575 . ?
O12 Gd4 O19 70.71(19) 2_656 4_676 ?
O10 Gd4 O19 84.4(2) 4_575 4_676 ?
O17 Gd4 O19 67.18(18) . 4_676 ?
O12 Gd4 O13 142.6(2) 2_656 . ?
O10 Gd4 O13 109.5(2) 4_575 . ?
O17 Gd4 O13 82.94(19) . . ?
O19 Gd4 O13 143.66(19) 4_676 . ?
O12 Gd4 O20 137.42(19) 2_656 . ?
O10 Gd4 O20 76.17(19) 4_575 . ?
O17 Gd4 O20 69.82(18) . . ?
O19 Gd4 O20 71.09(18) 4_676 . ?
O13 Gd4 O20 79.69(19) . . ?
O12 Gd4 O23 76.0(2) 2_656 . ?
O10 Gd4 O23 141.8(2) 4_575 . ?
O17 Gd4 O23 76.74(19) . . ?
O19 Gd4 O23 116.3(2) 4_676 . ?
O13 Gd4 O23 73.6(2) . . ?
O20 Gd4 O23 139.3(2) . . ?
O12 Gd4 O24 79.5(2) 2_656 . ?
O10 Gd4 O24 69.4(2) 4_575 . ?
O17 Gd4 O24 147.3(2) . . ?
O19 Gd4 O24 142.7(2) 4_676 . ?
O13 Gd4 O24 72.4(2) . . ?
O20 Gd4 O24 124.1(2) . . ?
O23 Gd4 O24 76.0(2) . . ?
O12 Gd4 Gd1 142.26(14) 2_656 . ?
O10 Gd4 Gd1 111.90(14) 4_575 . ?
O17 Gd4 Gd1 37.38(13) . . ?
O19 Gd4 Gd1 75.90(14) 4_676 . ?
O13 Gd4 Gd1 67.77(14) . . ?
O20 Gd4 Gd1 35.73(13) . . ?
O23 Gd4 Gd1 104.48(14) . . ?
O24 Gd4 Gd1 137.95(16) . . ?
O12 Gd4 Gd2 100.51(14) 2_656 4_676 ?
O10 Gd4 Gd2 66.99(14) 4_575 4_676 ?
O17 Gd4 Gd2 74.40(13) . 4_676 ?
O19 Gd4 Gd2 36.90(12) 4_676 4_676 ?
O13 Gd4 Gd2 116.81(14) . 4_676 ?
O20 Gd4 Gd2 37.18(13) . 4_676 ?
O23 Gd4 Gd2 147.45(14) . 4_676 ?
O24 Gd4 Gd2 135.92(16) . 4_676 ?
Gd1 Gd4 Gd2 58.536(17) . 4_676 ?
O12 Gd4 Gd3 82.22(14) 2_656 4_676 ?
O10 Gd4 Gd3 119.48(15) 4_575 4_676 ?
O17 Gd4 Gd3 34.96(13) . 4_676 ?
O19 Gd4 Gd3 35.43(13) 4_676 4_676 ?
O13 Gd4 Gd3 117.88(13) . 4_676 ?
O20 Gd4 Gd3 77.51(12) . 4_676 ?
O23 Gd4 Gd3 88.34(14) . 4_676 ?
O24 Gd4 Gd3 158.27(16) . 4_676 ?
Gd1 Gd4 Gd3 60.228(18) . 4_676 ?
Gd2 Gd4 Gd3 59.269(18) 4_676 4_676 ?
C1 O1 Gd1 90.9(5) . . ?
C1 O2 Gd1 88.1(5) . . ?
C20 O3 Gd3 123.9(5) . . ?
C20 O4 Gd2 133.7(6) . . ?
C21 O5 Gd1 138.2(6) . . ?
C21 O6 Gd3 136.5(5) . 4_676 ?
C40 O7 Gd3 161.5(6) . 2_556 ?
C40 O8 Gd2 152.3(5) . 1_656 ?
C41 O9 Gd2 132.7(6) . 1_656 ?
C41 O10 Gd4 138.8(5) . 4_576 ?
C60 O11 Gd1 138.4(6) . . ?
C60 O12 Gd4 140.3(6) . 2_646 ?
C61 O13 Gd4 130.1(5) . . ?
C61 O14 Gd1 132.8(6) . . ?
C80 O15 Gd2 90.0(5) . . ?
C80 O16 Gd2 90.3(5) . . ?
Gd3 O17 Gd4 109.9(2) 4_676 . ?
Gd3 O17 Gd1 107.9(2) 4_676 . ?
Gd4 O17 Gd1 106.2(2) . . ?
Gd3 O17 H17A 110.9 4_676 . ?
Gd4 O17 H17A 110.9 . . ?
Gd1 O17 H17A 110.9 . . ?
Gd2 O18 Gd1 104.4(2) 4_676 . ?
Gd2 O18 Gd3 106.3(2) 4_676 4_676 ?
Gd1 O18 Gd3 107.2(2) . 4_676 ?
Gd2 O18 H18 112.8 4_676 . ?
Gd1 O18 H18 112.8 . . ?
Gd3 O18 H18 112.7 4_676 . ?
Gd4 O19 Gd3 109.1(2) 4_475 . ?
Gd4 O19 Gd2 106.9(2) 4_475 . ?
Gd3 O19 Gd2 105.6(2) . . ?
Gd4 O19 H19 111.6 4_475 . ?
Gd3 O19 H19 111.6 . . ?
Gd2 O19 H19 111.6 . . ?
Gd1 O20 Gd4 107.6(2) . . ?
Gd1 O20 Gd2 103.9(2) . 4_676 ?
Gd4 O20 Gd2 106.0(2) . 4_676 ?
Gd1 O20 H20 112.9 . . ?
Gd4 O20 H20 112.9 . . ?
Gd2 O20 H20 112.9 4_676 . ?
Gd3 O21 H21A 120.0 . . ?
Gd3 O21 H21B 120.0 . . ?
H21A O21 H21B 120.0 . . ?
Gd3 O22 H22A 120.1 . . ?
Gd3 O22 H22B 120.0 . . ?
H22A O22 H22B 119.9 . . ?
Gd4 O23 H23A 120.0 . . ?
Gd4 O23 H23B 120.0 . . ?
H23A O23 H23B 120.0 . . ?
Gd4 O24 H24A 119.9 . . ?
Gd4 O24 H24B 120.0 . . ?
H24A O24 H24B 120.0 . . ?
C9 N1 C8 117.5(8) . . ?
C11 N2 C19 118.5(7) . . ?
C29 N3 C28 117.2(7) . . ?
C31 N4 C39 117.5(7) . . ?
C49 N5 C48 117.8(7) . . ?
C51 N6 C59 117.5(7) . . ?
C69 N7 C68 118.8(8) . . ?
C71 N8 C79 118.0(7) . . ?
O2 C1 O1 123.8(8) . . ?
O2 C1 C2 119.0(9) . . ?
O1 C1 C2 117.1(7) . . ?
O2 C1 Gd1 65.1(5) . . ?
O1 C1 Gd1 62.2(4) . . ?
C2 C1 Gd1 156.4(6) . . ?
C10 C2 C3 116.7(8) . . ?
C10 C2 C1 118.5(8) . . ?
C3 C2 C1 124.6(8) . . ?
C4 C3 C8 119.8(9) . . ?
C4 C3 C2 122.5(8) . . ?
C8 C3 C2 117.7(8) . . ?
C5 C4 C3 119.6(9) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.8(9) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 119.8(9) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 120.2(9) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
N1 C8 C3 123.5(9) . . ?
N1 C8 C7 116.7(8) . . ?
C3 C8 C7 119.7(8) . . ?
N1 C9 C10 123.0(7) . . ?
N1 C9 C11 116.6(7) . . ?
C10 C9 C11 120.3(8) . . ?
C2 C10 C9 121.3(8) . . ?
C2 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
N2 C11 C12 122.2(8) . . ?
N2 C11 C9 117.9(8) . . ?
C12 C11 C9 119.9(8) . . ?
C13 C12 C11 121.3(9) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 118.4(8) . . ?
C12 C13 C20 117.8(8) . . ?
C14 C13 C20 123.8(7) . . ?
C13 C14 C19 116.9(7) . . ?
C13 C14 C15 127.2(8) . . ?
C19 C14 C15 115.9(8) . . ?
C16 C15 C14 122.3(9) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 120.0(9) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.8(9) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.6(9) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
N2 C19 C18 116.0(8) . . ?
N2 C19 C14 122.7(8) . . ?
C18 C19 C14 121.3(8) . . ?
O4 C20 O3 123.4(8) . . ?
O4 C20 C13 118.7(8) . . ?
O3 C20 C13 117.9(7) . . ?
O5 C21 O6 125.5(8) . . ?
O5 C21 C22 117.2(8) . . ?
O6 C21 C22 117.4(7) . . ?
C30 C22 C23 118.2(7) . . ?
C30 C22 C21 116.3(8) . . ?
C23 C22 C21 125.4(7) . . ?
C28 C23 C24 118.1(7) . . ?
C28 C23 C22 116.4(7) . . ?
C24 C23 C22 125.4(7) . . ?
C25 C24 C23 121.0(8) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 121.8(8) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C27 C26 C25 119.1(8) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 120.5(8) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
N3 C28 C23 124.4(8) . . ?
N3 C28 C27 116.3(7) . . ?
C23 C28 C27 119.3(7) . . ?
N3 C29 C30 122.9(7) . . ?
N3 C29 C31 118.2(7) . . ?
C30 C29 C31 118.9(7) . . ?
C22 C30 C29 120.8(8) . . ?
C22 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
N4 C31 C32 124.3(8) . . ?
N4 C31 C29 116.1(7) . . ?
C32 C31 C29 119.6(7) . . ?
C33 C32 C31 117.4(8) . . ?
C33 C32 H32 121.3 . . ?
C31 C32 H32 121.3 . . ?
C32 C33 C34 121.0(8) . . ?
C32 C33 C40 118.1(8) . . ?
C34 C33 C40 120.9(7) . . ?
C33 C34 C35 124.8(8) . . ?
C33 C34 C39 117.2(8) . . ?
C35 C34 C39 117.9(8) . . ?
C36 C35 C34 119.5(8) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 121.5(8) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C38 C37 C36 120.8(8) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 120.2(8) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
N4 C39 C38 117.4(8) . . ?
N4 C39 C34 122.6(8) . . ?
C38 C39 C34 120.0(8) . . ?
O7 C40 O8 124.3(8) . . ?
O7 C40 C33 119.8(7) . . ?
O8 C40 C33 115.9(7) . . ?
O10 C41 O9 125.3(8) . . ?
O10 C41 C42 115.9(7) . . ?
O9 C41 C42 118.8(8) . . ?
C50 C42 C43 118.4(7) . . ?
C50 C42 C41 116.1(7) . . ?
C43 C42 C41 125.4(7) . . ?
C44 C43 C42 125.4(7) . . ?
C44 C43 C48 118.8(8) . . ?
C42 C43 C48 115.9(7) . . ?
C45 C44 C43 120.8(8) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 119.4(8) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C47 C46 C45 122.2(9) . . ?
C47 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
C46 C47 C48 120.4(8) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
N5 C48 C47 117.7(7) . . ?
N5 C48 C43 124.0(7) . . ?
C47 C48 C43 118.3(8) . . ?
N5 C49 C50 121.7(7) . . ?
N5 C49 C51 118.9(7) . . ?
C50 C49 C51 119.4(8) . . ?
C42 C50 C49 122.1(8) . . ?
C42 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
N6 C51 C52 123.1(7) . . ?
N6 C51 C49 115.5(7) . . ?
C52 C51 C49 121.4(7) . . ?
C53 C52 C51 119.8(8) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 120.0(8) . . ?
C52 C53 C60 117.2(8) . . ?
C54 C53 C60 122.7(7) . . ?
C55 C54 C59 119.2(8) . . ?
C55 C54 C53 125.1(8) . . ?
C59 C54 C53 115.6(7) . . ?
C56 C55 C54 119.9(8) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 121.2(8) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C58 C57 C56 120.1(8) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.5(8) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
N6 C59 C54 124.0(8) . . ?
N6 C59 C58 117.0(7) . . ?
C54 C59 C58 119.0(8) . . ?
O11 C60 O12 124.7(8) . . ?
O11 C60 C53 116.5(7) . . ?
O12 C60 C53 118.8(7) . . ?
O14 C61 O13 125.0(8) . . ?
O14 C61 C62 118.1(8) . . ?
O13 C61 C62 116.8(7) . . ?
C70 C62 C63 120.2(8) . . ?
C70 C62 C61 116.5(8) . . ?
C63 C62 C61 123.2(7) . . ?
C64 C63 C68 118.2(8) . . ?
C64 C63 C62 126.4(8) . . ?
C68 C63 C62 115.3(7) . . ?
C65 C64 C63 120.7(9) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C64 C65 C66 121.3(9) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 H65 119.4 . . ?
C67 C66 C65 119.0(9) . . ?
C67 C66 H66 120.5 . . ?
C65 C66 H66 120.5 . . ?
C66 C67 C68 121.3(9) . . ?
C66 C67 H67 119.3 . . ?
C68 C67 H67 119.3 . . ?
N7 C68 C67 116.9(9) . . ?
N7 C68 C63 123.7(8) . . ?
C67 C68 C63 119.4(8) . . ?
N7 C69 C70 122.4(7) . . ?
N7 C69 C71 116.9(8) . . ?
C70 C69 C71 120.6(7) . . ?
C62 C70 C69 119.5(8) . . ?
C62 C70 H70 120.3 . . ?
C69 C70 H70 120.3 . . ?
N8 C71 C72 123.5(7) . . ?
N8 C71 C69 118.0(8) . . ?
C72 C71 C69 118.4(7) . . ?
C73 C72 C71 120.1(8) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 117.7(8) . . ?
C72 C73 C80 117.8(8) . . ?
C74 C73 C80 124.3(7) . . ?
C79 C74 C75 120.3(8) . . ?
C79 C74 C73 117.8(7) . . ?
C75 C74 C73 121.8(8) . . ?
C76 C75 C74 119.1(8) . . ?
C76 C75 H75 120.4 . . ?
C74 C75 H75 120.4 . . ?
C75 C76 C77 121.0(9) . . ?
C75 C76 H76 119.5 . . ?
C77 C76 H76 119.5 . . ?
C78 C77 C76 119.5(9) . . ?
C78 C77 H77 120.2 . . ?
C76 C77 H77 120.2 . . ?
C77 C78 C79 121.4(9) . . ?
C77 C78 H78 119.3 . . ?
C79 C78 H78 119.3 . . ?
N8 C79 C78 118.5(8) . . ?
N8 C79 C74 122.8(8) . . ?
C78 C79 C74 118.7(8) . . ?
O15 C80 O16 122.9(8) . . ?
O15 C80 C73 119.3(8) . . ?
O16 C80 C73 117.6(7) . . ?
O15 C80 Gd2 63.0(4) . . ?
O16 C80 Gd2 62.4(4) . . ?
C73 C80 Gd2 158.3(6) . . ?
H25A O25 H25B 112.9 . . ?
H26A O26 H26B 110.6 . . ?
H27A O27 H27B 112.6 . . ?
H28A O28 H28B 109.6 . . ?

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
O9 Gd2 Gd3 O7 -33.3(3) 1_454 . . 2_546 ?
O18 Gd2 Gd3 O7 121.8(3) 4_475 . . 2_546 ?
O8 Gd2 Gd3 O7 98.5(3) 1_454 . . 2_546 ?
O4 Gd2 Gd3 O7 -112.8(3) . . . 2_546 ?
O19 Gd2 Gd3 O7 -26.1(3) . . . 2_546 ?
O20 Gd2 Gd3 O7 45.9(3) 4_475 . . 2_546 ?
O16 Gd2 Gd3 O7 179.5(3) . . . 2_546 ?
O15 Gd2 Gd3 O7 -136.3(3) . . . 2_546 ?
C80 Gd2 Gd3 O7 -158.6(3) . . . 2_546 ?
Gd1 Gd2 Gd3 O7 81.6(2) 4_475 . . 2_546 ?
Gd4 Gd2 Gd3 O7 11.3(2) 4_475 . . 2_546 ?
O9 Gd2 Gd3 O17 -79.1(2) 1_454 . . 4_475 ?
O18 Gd2 Gd3 O17 76.0(3) 4_475 . . 4_475 ?
O8 Gd2 Gd3 O17 52.6(2) 1_454 . . 4_475 ?
O4 Gd2 Gd3 O17 -158.6(2) . . . 4_475 ?
O19 Gd2 Gd3 O17 -72.0(3) . . . 4_475 ?
O20 Gd2 Gd3 O17 0.11(19) 4_475 . . 4_475 ?
O16 Gd2 Gd3 O17 133.70(19) . . . 4_475 ?
O15 Gd2 Gd3 O17 177.9(2) . . . 4_475 ?
C80 Gd2 Gd3 O17 155.6(2) . . . 4_475 ?
Gd1 Gd2 Gd3 O17 35.74(14) 4_475 . . 4_475 ?
Gd4 Gd2 Gd3 O17 -34.55(14) 4_475 . . 4_475 ?
O9 Gd2 Gd3 O6 -149.9(2) 1_454 . . 4_475 ?
O18 Gd2 Gd3 O6 5.2(3) 4_475 . . 4_475 ?
O8 Gd2 Gd3 O6 -18.1(3) 1_454 . . 4_475 ?
O4 Gd2 Gd3 O6 130.6(2) . . . 4_475 ?
O19 Gd2 Gd3 O6 -142.8(3) . . . 4_475 ?
O20 Gd2 Gd3 O6 -70.7(2) 4_475 . . 4_475 ?
O16 Gd2 Gd3 O6 62.9(2) . . . 4_475 ?
O15 Gd2 Gd3 O6 107.1(3) . . . 4_475 ?
C80 Gd2 Gd3 O6 84.8(3) . . . 4_475 ?
Gd1 Gd2 Gd3 O6 -35.04(17) 4_475 . . 4_475 ?
Gd4 Gd2 Gd3 O6 -105.33(17) 4_475 . . 4_475 ?
O9 Gd2 Gd3 O19 -7.2(3) 1_454 . . . ?
O18 Gd2 Gd3 O19 148.0(3) 4_475 . . . ?
O8 Gd2 Gd3 O19 124.6(3) 1_454 . . . ?
O4 Gd2 Gd3 O19 -86.6(3) . . . . ?
O20 Gd2 Gd3 O19 72.1(3) 4_475 . . . ?
O16 Gd2 Gd3 O19 -154.3(3) . . . . ?
O15 Gd2 Gd3 O19 -110.2(3) . . . . ?
C80 Gd2 Gd3 O19 -132.5(3) . . . . ?
Gd1 Gd2 Gd3 O19 107.7(2) 4_475 . . . ?
Gd4 Gd2 Gd3 O19 37.4(2) 4_475 . . . ?
O9 Gd2 Gd3 O18 -155.1(3) 1_454 . . 4_475 ?
O8 Gd2 Gd3 O18 -23.4(3) 1_454 . . 4_475 ?
O4 Gd2 Gd3 O18 125.4(3) . . . 4_475 ?
O19 Gd2 Gd3 O18 -148.0(3) . . . 4_475 ?
O20 Gd2 Gd3 O18 -75.9(3) 4_475 . . 4_475 ?
O16 Gd2 Gd3 O18 57.7(3) . . . 4_475 ?
O15 Gd2 Gd3 O18 101.9(3) . . . 4_475 ?
C80 Gd2 Gd3 O18 79.6(3) . . . 4_475 ?
Gd1 Gd2 Gd3 O18 -40.3(2) 4_475 . . 4_475 ?
Gd4 Gd2 Gd3 O18 -110.5(2) 4_475 . . 4_475 ?
O9 Gd2 Gd3 O3 106.9(2) 1_454 . . . ?
O18 Gd2 Gd3 O3 -97.9(3) 4_475 . . . ?
O8 Gd2 Gd3 O3 -121.3(3) 1_454 . . . ?
O4 Gd2 Gd3 O3 27.5(2) . . . . ?
O19 Gd2 Gd3 O3 114.1(3) . . . . ?
O20 Gd2 Gd3 O3 -173.8(2) 4_475 . . . ?
O16 Gd2 Gd3 O3 -40.2(2) . . . . ?
O15 Gd2 Gd3 O3 3.9(2) . . . . ?
C80 Gd2 Gd3 O3 -18.4(2) . . . . ?
Gd1 Gd2 Gd3 O3 -138.19(16) 4_475 . . . ?
Gd4 Gd2 Gd3 O3 151.52(16) 4_475 . . . ?
O9 Gd2 Gd3 O21 119.4(3) 1_454 . . . ?
O18 Gd2 Gd3 O21 -85.4(3) 4_475 . . . ?
O8 Gd2 Gd3 O21 -108.8(3) 1_454 . . . ?
O4 Gd2 Gd3 O21 40.0(3) . . . . ?
O19 Gd2 Gd3 O21 126.6(3) . . . . ?
O20 Gd2 Gd3 O21 -161.3(3) 4_475 . . . ?
O16 Gd2 Gd3 O21 -27.7(3) . . . . ?
O15 Gd2 Gd3 O21 16.4(3) . . . . ?
C80 Gd2 Gd3 O21 -5.9(3) . . . . ?
Gd1 Gd2 Gd3 O21 -125.7(2) 4_475 . . . ?
Gd4 Gd2 Gd3 O21 164.0(2) 4_475 . . . ?
O9 Gd2 Gd3 O22 44.6(2) 1_454 . . . ?
O18 Gd2 Gd3 O22 -160.3(3) 4_475 . . . ?
O8 Gd2 Gd3 O22 176.4(2) 1_454 . . . ?
O4 Gd2 Gd3 O22 -34.9(2) . . . . ?
O19 Gd2 Gd3 O22 51.7(3) . . . . ?
O20 Gd2 Gd3 O22 123.83(19) 4_475 . . . ?
O16 Gd2 Gd3 O22 -102.6(2) . . . . ?
O15 Gd2 Gd3 O22 -58.4(2) . . . . ?
C80 Gd2 Gd3 O22 -80.7(2) . . . . ?
Gd1 Gd2 Gd3 O22 159.46(14) 4_475 . . . ?
Gd4 Gd2 Gd3 O22 89.17(14) 4_475 . . . ?
O9 Gd2 Gd3 Gd1 -114.87(17) 1_454 . . 4_475 ?
O18 Gd2 Gd3 Gd1 40.3(2) 4_475 . . 4_475 ?
O8 Gd2 Gd3 Gd1 16.9(2) 1_454 . . 4_475 ?
O4 Gd2 Gd3 Gd1 165.65(16) . . . 4_475 ?
O19 Gd2 Gd3 Gd1 -107.7(2) . . . 4_475 ?
O20 Gd2 Gd3 Gd1 -35.63(13) 4_475 . . 4_475 ?
O16 Gd2 Gd3 Gd1 97.96(14) . . . 4_475 ?
O15 Gd2 Gd3 Gd1 142.12(19) . . . 4_475 ?
C80 Gd2 Gd3 Gd1 119.8(2) . . . 4_475 ?
Gd4 Gd2 Gd3 Gd1 -70.29(2) 4_475 . . 4_475 ?
O9 Gd2 Gd3 Gd4 -44.58(17) 1_454 . . 4_475 ?
O18 Gd2 Gd3 Gd4 110.5(2) 4_475 . . 4_475 ?
O8 Gd2 Gd3 Gd4 87.2(2) 1_454 . . 4_475 ?
O4 Gd2 Gd3 Gd4 -124.06(16) . . . 4_475 ?
O19 Gd2 Gd3 Gd4 -37.4(2) . . . 4_475 ?
O20 Gd2 Gd3 Gd4 34.66(13) 4_475 . . 4_475 ?
O16 Gd2 Gd3 Gd4 168.25(14) . . . 4_475 ?
O15 Gd2 Gd3 Gd4 -147.59(19) . . . 4_475 ?
C80 Gd2 Gd3 Gd4 -169.9(2) . . . 4_475 ?
Gd1 Gd2 Gd3 Gd4 70.29(2) 4_475 . . 4_475 ?
O5 Gd1 Gd4 O12 52.8(3) . . . 2_656 ?
O11 Gd1 Gd4 O12 -73.2(3) . . . 2_656 ?
O20 Gd1 Gd4 O12 -105.3(3) . . . 2_656 ?
O14 Gd1 Gd4 O12 128.5(3) . . . 2_656 ?
O18 Gd1 Gd4 O12 -28.0(3) . . . 2_656 ?
O17 Gd1 Gd4 O12 42.5(3) . . . 2_656 ?
O1 Gd1 Gd4 O12 -163.3(3) . . . 2_656 ?
O2 Gd1 Gd4 O12 149.3(3) . . . 2_656 ?
C1 Gd1 Gd4 O12 173.3(3) . . . 2_656 ?
Gd2 Gd1 Gd4 O12 -63.8(2) 4_676 . . 2_656 ?
Gd3 Gd1 Gd4 O12 6.3(2) 4_676 . . 2_656 ?
O5 Gd1 Gd4 O10 158.9(2) . . . 4_575 ?
O11 Gd1 Gd4 O10 32.9(3) . . . 4_575 ?
O20 Gd1 Gd4 O10 0.8(3) . . . 4_575 ?
O14 Gd1 Gd4 O10 -125.4(2) . . . 4_575 ?
O18 Gd1 Gd4 O10 78.1(2) . . . 4_575 ?
O17 Gd1 Gd4 O10 148.6(3) . . . 4_575 ?
O1 Gd1 Gd4 O10 -57.2(2) . . . 4_575 ?
O2 Gd1 Gd4 O10 -104.6(3) . . . 4_575 ?
C1 Gd1 Gd4 O10 -80.6(3) . . . 4_575 ?
Gd2 Gd1 Gd4 O10 42.29(16) 4_676 . . 4_575 ?
Gd3 Gd1 Gd4 O10 112.40(16) 4_676 . . 4_575 ?
O5 Gd1 Gd4 O17 10.3(3) . . . . ?
O11 Gd1 Gd4 O17 -115.7(3) . . . . ?
O20 Gd1 Gd4 O17 -147.9(3) . . . . ?
O14 Gd1 Gd4 O17 86.0(3) . . . . ?
O18 Gd1 Gd4 O17 -70.6(3) . . . . ?
O1 Gd1 Gd4 O17 154.1(3) . . . . ?
O2 Gd1 Gd4 O17 106.7(3) . . . . ?
C1 Gd1 Gd4 O17 130.8(3) . . . . ?
Gd2 Gd1 Gd4 O17 -106.4(2) 4_676 . . . ?
Gd3 Gd1 Gd4 O17 -36.2(2) 4_676 . . . ?
O5 Gd1 Gd4 O19 81.0(2) . . . 4_676 ?
O11 Gd1 Gd4 O19 -45.0(2) . . . 4_676 ?
O20 Gd1 Gd4 O19 -77.1(2) . . . 4_676 ?
O14 Gd1 Gd4 O19 156.7(2) . . . 4_676 ?
O18 Gd1 Gd4 O19 0.16(18) . . . 4_676 ?
O17 Gd1 Gd4 O19 70.7(2) . . . 4_676 ?
O1 Gd1 Gd4 O19 -135.1(2) . . . 4_676 ?
O2 Gd1 Gd4 O19 177.5(2) . . . 4_676 ?
C1 Gd1 Gd4 O19 -158.5(3) . . . 4_676 ?
Gd2 Gd1 Gd4 O19 -35.61(13) 4_676 . . 4_676 ?
Gd3 Gd1 Gd4 O19 34.50(13) 4_676 . . 4_676 ?
O5 Gd1 Gd4 O13 -98.2(2) . . . . ?
O11 Gd1 Gd4 O13 135.8(2) . . . . ?
O20 Gd1 Gd4 O13 103.7(3) . . . . ?
O14 Gd1 Gd4 O13 -22.4(2) . . . . ?
O18 Gd1 Gd4 O13 -179.0(2) . . . . ?
O17 Gd1 Gd4 O13 -108.4(3) . . . . ?
O1 Gd1 Gd4 O13 45.7(2) . . . . ?
O2 Gd1 Gd4 O13 -1.7(2) . . . . ?
C1 Gd1 Gd4 O13 22.4(3) . . . . ?
Gd2 Gd1 Gd4 O13 145.21(15) 4_676 . . . ?
Gd3 Gd1 Gd4 O13 -144.67(15) 4_676 . . . ?
O5 Gd1 Gd4 O20 158.1(3) . . . . ?
O11 Gd1 Gd4 O20 32.1(3) . . . . ?
O14 Gd1 Gd4 O20 -126.2(3) . . . . ?
O18 Gd1 Gd4 O20 77.3(3) . . . . ?
O17 Gd1 Gd4 O20 147.9(3) . . . . ?
O1 Gd1 Gd4 O20 -58.0(3) . . . . ?
O2 Gd1 Gd4 O20 -105.4(3) . . . . ?
C1 Gd1 Gd4 O20 -81.4(3) . . . . ?
Gd2 Gd1 Gd4 O20 41.5(2) 4_676 . . . ?
Gd3 Gd1 Gd4 O20 111.6(2) 4_676 . . . ?
O5 Gd1 Gd4 O23 -33.0(2) . . . . ?
O11 Gd1 Gd4 O23 -159.0(3) . . . . ?
O20 Gd1 Gd4 O23 168.9(3) . . . . ?
O14 Gd1 Gd4 O23 42.7(2) . . . . ?
O18 Gd1 Gd4 O23 -113.8(2) . . . . ?
O17 Gd1 Gd4 O23 -43.3(3) . . . . ?
O1 Gd1 Gd4 O23 110.9(2) . . . . ?
O2 Gd1 Gd4 O23 63.5(2) . . . . ?
C1 Gd1 Gd4 O23 87.5(3) . . . . ?
Gd2 Gd1 Gd4 O23 -149.61(16) 4_676 . . . ?
Gd3 Gd1 Gd4 O23 -79.50(16) 4_676 . . . ?
O5 Gd1 Gd4 O24 -118.0(3) . . . . ?
O11 Gd1 Gd4 O24 116.0(3) . . . . ?
O20 Gd1 Gd4 O24 83.9(3) . . . . ?
O14 Gd1 Gd4 O24 -42.3(3) . . . . ?
O18 Gd1 Gd4 O24 161.2(3) . . . . ?
O17 Gd1 Gd4 O24 -128.3(3) . . . . ?
O1 Gd1 Gd4 O24 25.9(3) . . . . ?
O2 Gd1 Gd4 O24 -21.5(3) . . . . ?
C1 Gd1 Gd4 O24 2.5(3) . . . . ?
Gd2 Gd1 Gd4 O24 125.4(2) 4_676 . . . ?
Gd3 Gd1 Gd4 O24 -164.5(2) 4_676 . . . ?
O5 Gd1 Gd4 Gd2 116.61(17) . . . 4_676 ?
O11 Gd1 Gd4 Gd2 -9.4(2) . . . 4_676 ?
O20 Gd1 Gd4 Gd2 -41.5(2) . . . 4_676 ?
O14 Gd1 Gd4 Gd2 -167.66(16) . . . 4_676 ?
O18 Gd1 Gd4 Gd2 35.77(13) . . . 4_676 ?
O17 Gd1 Gd4 Gd2 106.4(2) . . . 4_676 ?
O1 Gd1 Gd4 Gd2 -99.53(15) . . . 4_676 ?
O2 Gd1 Gd4 Gd2 -146.93(19) . . . 4_676 ?
C1 Gd1 Gd4 Gd2 -122.9(2) . . . 4_676 ?
Gd3 Gd1 Gd4 Gd2 70.12(2) 4_676 . . 4_676 ?
O5 Gd1 Gd4 Gd3 46.49(17) . . . 4_676 ?
O11 Gd1 Gd4 Gd3 -79.5(2) . . . 4_676 ?
O20 Gd1 Gd4 Gd3 -111.6(2) . . . 4_676 ?
O14 Gd1 Gd4 Gd3 122.22(16) . . . 4_676 ?
O18 Gd1 Gd4 Gd3 -34.34(13) . . . 4_676 ?
O17 Gd1 Gd4 Gd3 36.2(2) . . . 4_676 ?
O1 Gd1 Gd4 Gd3 -169.65(15) . . . 4_676 ?
O2 Gd1 Gd4 Gd3 142.96(19) . . . 4_676 ?
C1 Gd1 Gd4 Gd3 167.0(2) . . . 4_676 ?
Gd2 Gd1 Gd4 Gd3 -70.12(2) 4_676 . . 4_676 ?
O5 Gd1 O1 C1 6.6(6) . . . . ?
O11 Gd1 O1 C1 92.1(5) . . . . ?
O20 Gd1 O1 C1 -159.7(5) . . . . ?
O14 Gd1 O1 C1 -65.3(5) . . . . ?
O18 Gd1 O1 C1 145.9(5) . . . . ?
O17 Gd1 O1 C1 -107.9(5) . . . . ?
O2 Gd1 O1 C1 11.3(5) . . . . ?
Gd2 Gd1 O1 C1 168.5(5) 4_676 . . . ?
Gd4 Gd1 O1 C1 -128.8(5) . . . . ?
Gd3 Gd1 O1 C1 -155.6(4) 4_676 . . . ?
O5 Gd1 O2 C1 164.9(5) . . . . ?
O11 Gd1 O2 C1 -99.8(5) . . . . ?
O20 Gd1 O2 C1 0.9(6) . . . . ?
O14 Gd1 O2 C1 74.0(5) . . . . ?
O18 Gd1 O2 C1 -131.2(5) . . . . ?
O17 Gd1 O2 C1 106.2(5) . . . . ?
O1 Gd1 O2 C1 -11.4(5) . . . . ?
Gd2 Gd1 O2 C1 -58.5(6) 4_676 . . . ?
Gd4 Gd1 O2 C1 53.5(6) . . . . ?
Gd3 Gd1 O2 C1 160.4(4) 4_676 . . . ?
O7 Gd3 O3 C20 87.3(7) 2_546 . . . ?
O17 Gd3 O3 C20 -55.5(7) 4_475 . . . ?
O6 Gd3 O3 C20 -159.4(6) 4_475 . . . ?
O19 Gd3 O3 C20 -11.9(6) . . . . ?
O18 Gd3 O3 C20 -82.9(6) 4_475 . . . ?
O21 Gd3 O3 C20 142.0(6) . . . . ?
O22 Gd3 O3 C20 67.0(6) . . . . ?
Gd2 Gd3 O3 C20 -45.8(6) . . . . ?
Gd1 Gd3 O3 C20 -84.0(6) 4_475 . . . ?
Gd4 Gd3 O3 C20 -16.9(7) 4_475 . . . ?
O9 Gd2 O4 C20 -156.6(7) 1_454 . . . ?
O18 Gd2 O4 C20 -7.2(7) 4_475 . . . ?
O8 Gd2 O4 C20 101.0(8) 1_454 . . . ?
O19 Gd2 O4 C20 -76.4(7) . . . . ?
O20 Gd2 O4 C20 -70.0(8) 4_475 . . . ?
O16 Gd2 O4 C20 69.5(7) . . . . ?
O15 Gd2 O4 C20 126.0(7) . . . . ?
C80 Gd2 O4 C20 97.6(7) . . . . ?
Gd1 Gd2 O4 C20 -21.1(8) 4_475 . . . ?
Gd3 Gd2 O4 C20 -36.8(7) . . . . ?
Gd4 Gd2 O4 C20 -85.1(7) 4_475 . . . ?
O11 Gd1 O5 C21 97.1(8) . . . . ?
O20 Gd1 O5 C21 -27.6(10) . . . . ?
O14 Gd1 O5 C21 -115.8(8) . . . . ?
O18 Gd1 O5 C21 24.4(8) . . . . ?
O17 Gd1 O5 C21 -45.0(8) . . . . ?
O1 Gd1 O5 C21 177.6(7) . . . . ?
O2 Gd1 O5 C21 173.7(8) . . . . ?
C1 Gd1 O5 C21 -179.4(8) . . . . ?
Gd2 Gd1 O5 C21 18.8(9) 4_676 . . . ?
Gd4 Gd1 O5 C21 -51.2(8) . . . . ?
Gd3 Gd1 O5 C21 -9.0(8) 4_676 . . . ?
O5 Gd1 O11 C60 64.8(8) . . . . ?
O20 Gd1 O11 C60 -143.6(8) . . . . ?
O14 Gd1 O11 C60 -22.4(10) . . . . ?
O18 Gd1 O11 C60 150.4(8) . . . . ?
O17 Gd1 O11 C60 138.3(7) . . . . ?
O1 Gd1 O11 C60 -65.2(8) . . . . ?
O2 Gd1 O11 C60 -11.6(8) . . . . ?
C1 Gd1 O11 C60 -38.2(8) . . . . ?
Gd2 Gd1 O11 C60 -171.3(8) 4_676 . . . ?
Gd4 Gd1 O11 C60 -163.0(7) . . . . ?
Gd3 Gd1 O11 C60 134.3(8) 4_676 . . . ?
O12 Gd4 O13 C61 -113.0(7) 2_656 . . . ?
O10 Gd4 O13 C61 144.2(7) 4_575 . . . ?
O17 Gd4 O13 C61 2.3(7) . . . . ?
O19 Gd4 O13 C61 36.4(8) 4_676 . . . ?
O20 Gd4 O13 C61 73.0(7) . . . . ?
O23 Gd4 O13 C61 -75.9(7) . . . . ?
O24 Gd4 O13 C61 -156.0(7) . . . . ?
Gd1 Gd4 O13 C61 37.7(6) . . . . ?
Gd2 Gd4 O13 C61 70.8(7) 4_676 . . . ?
Gd3 Gd4 O13 C61 3.1(7) 4_676 . . . ?
O5 Gd1 O14 C61 148.4(8) . . . . ?
O11 Gd1 O14 C61 -122.8(7) . . . . ?
O20 Gd1 O14 C61 2.1(8) . . . . ?
O18 Gd1 O14 C61 67.8(8) . . . . ?
O17 Gd1 O14 C61 69.9(8) . . . . ?
O1 Gd1 O14 C61 -78.6(8) . . . . ?
O2 Gd1 O14 C61 -133.9(8) . . . . ?
C1 Gd1 O14 C61 -105.4(8) . . . . ?
Gd2 Gd1 O14 C61 17.2(8) 4_676 . . . ?
Gd4 Gd1 O14 C61 31.0(7) . . . . ?
Gd3 Gd1 O14 C61 80.4(8) 4_676 . . . ?
O9 Gd2 O15 C80 -168.1(5) 1_454 . . . ?
O18 Gd2 O15 C80 2.2(6) 4_475 . . . ?
O8 Gd2 O15 C80 94.2(5) 1_454 . . . ?
O4 Gd2 O15 C80 -72.0(5) . . . . ?
O19 Gd2 O15 C80 -102.7(5) . . . . ?
O20 Gd2 O15 C80 126.8(5) 4_475 . . . ?
O16 Gd2 O15 C80 9.9(4) . . . . ?
Gd1 Gd2 O15 C80 56.6(5) 4_475 . . . ?
Gd3 Gd2 O15 C80 -49.3(5) . . . . ?
Gd4 Gd2 O15 C80 -159.9(4) 4_475 . . . ?
O9 Gd2 O16 C80 -7.2(6) 1_454 . . . ?
O18 Gd2 O16 C80 164.2(5) 4_475 . . . ?
O8 Gd2 O16 C80 -93.4(5) 1_454 . . . ?
O4 Gd2 O16 C80 69.6(5) . . . . ?
O19 Gd2 O16 C80 112.8(5) . . . . ?
O20 Gd2 O16 C80 -146.3(4) 4_475 . . . ?
O15 Gd2 O16 C80 -9.8(4) . . . . ?
Gd1 Gd2 O16 C80 -165.3(4) 4_475 . . . ?
Gd3 Gd2 O16 C80 132.5(4) . . . . ?
Gd4 Gd2 O16 C80 157.9(4) 4_475 . . . ?
O12 Gd4 O17 Gd3 -37.3(3) 2_656 . . 4_676 ?
O10 Gd4 O17 Gd3 66.3(4) 4_575 . . 4_676 ?
O19 Gd4 O17 Gd3 19.80(19) 4_676 . . 4_676 ?
O13 Gd4 O17 Gd3 178.7(2) . . . 4_676 ?
O20 Gd4 O17 Gd3 97.1(2) . . . 4_676 ?
O23 Gd4 O17 Gd3 -106.6(3) . . . 4_676 ?
O24 Gd4 O17 Gd3 -140.6(3) . . . 4_676 ?
Gd1 Gd4 O17 Gd3 116.4(3) . . . 4_676 ?
Gd2 Gd4 O17 Gd3 58.23(17) 4_676 . . 4_676 ?
O12 Gd4 O17 Gd1 -153.7(2) 2_656 . . . ?
O10 Gd4 O17 Gd1 -50.1(4) 4_575 . . . ?
O19 Gd4 O17 Gd1 -96.6(2) 4_676 . . . ?
O13 Gd4 O17 Gd1 62.2(2) . . . . ?
O20 Gd4 O17 Gd1 -19.33(19) . . . . ?
O23 Gd4 O17 Gd1 137.0(3) . . . . ?
O24 Gd4 O17 Gd1 103.0(4) . . . . ?
Gd2 Gd4 O17 Gd1 -58.19(16) 4_676 . . . ?
Gd3 Gd4 O17 Gd1 -116.4(3) 4_676 . . . ?
O5 Gd1 O17 Gd3 71.8(2) . . . 4_676 ?
O11 Gd1 O17 Gd3 -6.6(4) . . . 4_676 ?
O20 Gd1 O17 Gd3 -98.0(2) . . . 4_676 ?
O14 Gd1 O17 Gd3 162.4(3) . . . 4_676 ?
O18 Gd1 O17 Gd3 -19.07(19) . . . 4_676 ?
O1 Gd1 O17 Gd3 -153.8(2) . . . 4_676 ?
O2 Gd1 O17 Gd3 130.2(2) . . . 4_676 ?
C1 Gd1 O17 Gd3 168.4(3) . . . 4_676 ?
Gd2 Gd1 O17 Gd3 -57.85(18) 4_676 . . 4_676 ?
Gd4 Gd1 O17 Gd3 -117.8(3) . . . 4_676 ?
O5 Gd1 O17 Gd4 -170.4(3) . . . . ?
O11 Gd1 O17 Gd4 111.2(3) . . . . ?
O20 Gd1 O17 Gd4 19.79(19) . . . . ?
O14 Gd1 O17 Gd4 -79.8(2) . . . . ?
O18 Gd1 O17 Gd4 98.7(2) . . . . ?
O1 Gd1 O17 Gd4 -36.0(4) . . . . ?
O2 Gd1 O17 Gd4 -112.0(3) . . . . ?
C1 Gd1 O17 Gd4 -73.8(4) . . . . ?
Gd2 Gd1 O17 Gd4 59.93(17) 4_676 . . . ?
Gd3 Gd1 O17 Gd4 117.8(3) 4_676 . . . ?
O5 Gd1 O18 Gd2 -172.4(2) . . . 4_676 ?
O11 Gd1 O18 Gd2 94.2(2) . . . 4_676 ?
O20 Gd1 O18 Gd2 -19.59(18) . . . 4_676 ?
O14 Gd1 O18 Gd2 -91.9(3) . . . 4_676 ?
O17 Gd1 O18 Gd2 -94.0(2) . . . 4_676 ?
O1 Gd1 O18 Gd2 37.6(3) . . . 4_676 ?
O2 Gd1 O18 Gd2 126.2(3) . . . 4_676 ?
C1 Gd1 O18 Gd2 73.8(6) . . . 4_676 ?
Gd4 Gd1 O18 Gd2 -57.11(15) . . . 4_676 ?
Gd3 Gd1 O18 Gd2 -112.5(3) 4_676 . . 4_676 ?
O5 Gd1 O18 Gd3 -59.9(2) . . . 4_676 ?
O11 Gd1 O18 Gd3 -153.3(2) . . . 4_676 ?
O20 Gd1 O18 Gd3 93.0(2) . . . 4_676 ?
O14 Gd1 O18 Gd3 20.7(4) . . . 4_676 ?
O17 Gd1 O18 Gd3 18.58(19) . . . 4_676 ?
O1 Gd1 O18 Gd3 150.2(2) . . . 4_676 ?
O2 Gd1 O18 Gd3 -121.3(3) . . . 4_676 ?
C1 Gd1 O18 Gd3 -173.6(5) . . . 4_676 ?
Gd2 Gd1 O18 Gd3 112.5(3) 4_676 . . 4_676 ?
Gd4 Gd1 O18 Gd3 55.43(15) . . . 4_676 ?
O7 Gd3 O19 Gd4 46.6(3) 2_546 . . 4_475 ?
O17 Gd3 O19 Gd4 -19.62(19) 4_475 . . 4_475 ?
O6 Gd3 O19 Gd4 -50.6(4) 4_475 . . 4_475 ?
O18 Gd3 O19 Gd4 -95.2(2) 4_475 . . 4_475 ?
O3 Gd3 O19 Gd4 -172.5(2) . . . 4_475 ?
O21 Gd3 O19 Gd4 133.6(3) . . . 4_475 ?
O22 Gd3 O19 Gd4 117.0(2) . . . 4_475 ?
Gd2 Gd3 O19 Gd4 -114.7(3) . . . 4_475 ?
Gd1 Gd3 O19 Gd4 -57.49(17) 4_475 . . 4_475 ?
O7 Gd3 O19 Gd2 161.2(2) 2_546 . . . ?
O17 Gd3 O19 Gd2 95.1(2) 4_475 . . . ?
O6 Gd3 O19 Gd2 64.1(4) 4_475 . . . ?
O18 Gd3 O19 Gd2 19.5(2) 4_475 . . . ?
O3 Gd3 O19 Gd2 -57.9(2) . . . . ?
O21 Gd3 O19 Gd2 -111.7(4) . . . . ?
O22 Gd3 O19 Gd2 -128.3(2) . . . . ?
Gd1 Gd3 O19 Gd2 57.18(16) 4_475 . . . ?
Gd4 Gd3 O19 Gd2 114.7(3) 4_475 . . . ?
O9 Gd2 O19 Gd4 -70.2(2) 1_454 . . 4_475 ?
O18 Gd2 O19 Gd4 96.3(2) 4_475 . . 4_475 ?
O8 Gd2 O19 Gd4 16.8(4) 1_454 . . 4_475 ?
O4 Gd2 O19 Gd4 -165.6(3) . . . 4_475 ?
O20 Gd2 O19 Gd4 18.78(19) 4_475 . . 4_475 ?
O16 Gd2 O19 Gd4 150.2(2) . . . 4_475 ?
O15 Gd2 O19 Gd4 -134.6(2) . . . 4_475 ?
C80 Gd2 O19 Gd4 -173.3(3) . . . 4_475 ?
Gd1 Gd2 O19 Gd4 57.10(17) 4_475 . . 4_475 ?
Gd3 Gd2 O19 Gd4 116.2(3) . . . 4_475 ?
O9 Gd2 O19 Gd3 173.6(2) 1_454 . . . ?
O18 Gd2 O19 Gd3 -19.9(2) 4_475 . . . ?
O8 Gd2 O19 Gd3 -99.4(3) 1_454 . . . ?
O4 Gd2 O19 Gd3 78.2(2) . . . . ?
O20 Gd2 O19 Gd3 -97.4(2) 4_475 . . . ?
O16 Gd2 O19 Gd3 34.0(3) . . . . ?
O15 Gd2 O19 Gd3 109.2(3) . . . . ?
C80 Gd2 O19 Gd3 70.5(4) . . . . ?
Gd1 Gd2 O19 Gd3 -59.06(17) 4_475 . . . ?
Gd4 Gd2 O19 Gd3 -116.2(3) 4_475 . . . ?
O5 Gd1 O20 Gd4 -37.9(4) . . . . ?
O11 Gd1 O20 Gd4 -158.95(19) . . . . ?
O14 Gd1 O20 Gd4 48.7(2) . . . . ?
O18 Gd1 O20 Gd4 -93.1(2) . . . . ?
O17 Gd1 O20 Gd4 -19.68(18) . . . . ?
O1 Gd1 O20 Gd4 122.9(2) . . . . ?
O2 Gd1 O20 Gd4 113.0(2) . . . . ?
C1 Gd1 O20 Gd4 113.4(3) . . . . ?
Gd2 Gd1 O20 Gd4 -112.1(3) 4_676 . . . ?
Gd3 Gd1 O20 Gd4 -55.68(16) 4_676 . . . ?
O5 Gd1 O20 Gd2 74.3(4) . . . 4_676 ?
O11 Gd1 O20 Gd2 -46.8(2) . . . 4_676 ?
O14 Gd1 O20 Gd2 160.8(2) . . . 4_676 ?
O18 Gd1 O20 Gd2 19.04(18) . . . 4_676 ?
O17 Gd1 O20 Gd2 92.5(2) . . . 4_676 ?
O1 Gd1 O20 Gd2 -125.0(2) . . . 4_676 ?
O2 Gd1 O20 Gd2 -134.9(2) . . . 4_676 ?
C1 Gd1 O20 Gd2 -134.4(2) . . . 4_676 ?
Gd4 Gd1 O20 Gd2 112.1(3) . . . 4_676 ?
Gd3 Gd1 O20 Gd2 56.47(14) 4_676 . . 4_676 ?
O12 Gd4 O20 Gd1 119.3(3) 2_656 . . . ?
O10 Gd4 O20 Gd1 -179.3(3) 4_575 . . . ?
O17 Gd4 O20 Gd1 20.13(19) . . . . ?
O19 Gd4 O20 Gd1 92.0(2) 4_676 . . . ?
O13 Gd4 O20 Gd1 -66.1(2) . . . . ?
O23 Gd4 O20 Gd1 -16.6(4) . . . . ?
O24 Gd4 O20 Gd1 -126.4(2) . . . . ?
Gd2 Gd4 O20 Gd1 110.7(3) 4_676 . . . ?
Gd3 Gd4 O20 Gd1 55.74(16) 4_676 . . . ?
O12 Gd4 O20 Gd2 8.5(4) 2_656 . . 4_676 ?
O10 Gd4 O20 Gd2 70.0(2) 4_575 . . 4_676 ?
O17 Gd4 O20 Gd2 -90.6(2) . . . 4_676 ?
O19 Gd4 O20 Gd2 -18.70(18) 4_676 . . 4_676 ?
O13 Gd4 O20 Gd2 -176.8(2) . . . 4_676 ?
O23 Gd4 O20 Gd2 -127.3(3) . . . 4_676 ?
O24 Gd4 O20 Gd2 122.8(2) . . . 4_676 ?
Gd1 Gd4 O20 Gd2 -110.7(3) . . . 4_676 ?
Gd3 Gd4 O20 Gd2 -54.97(15) 4_676 . . 4_676 ?
Gd1 O2 C1 O1 21.7(9) . . . . ?
Gd1 O2 C1 C2 -153.9(7) . . . . ?
Gd1 O1 C1 O2 -22.3(9) . . . . ?
Gd1 O1 C1 C2 153.4(7) . . . . ?
O5 Gd1 C1 O2 -15.1(5) . . . . ?
O11 Gd1 C1 O2 75.6(5) . . . . ?
O20 Gd1 C1 O2 -179.3(4) . . . . ?
O14 Gd1 C1 O2 -95.0(5) . . . . ?
O18 Gd1 C1 O2 95.1(7) . . . . ?
O17 Gd1 C1 O2 -101.3(5) . . . . ?
O1 Gd1 C1 O2 159.7(9) . . . . ?
Gd2 Gd1 C1 O2 145.0(4) 4_676 . . . ?
Gd4 Gd1 C1 O2 -141.2(4) . . . . ?
Gd3 Gd1 C1 O2 -65.8(11) 4_676 . . . ?
O5 Gd1 C1 O1 -174.8(5) . . . . ?
O11 Gd1 C1 O1 -84.1(5) . . . . ?
O20 Gd1 C1 O1 21.0(5) . . . . ?
O14 Gd1 C1 O1 105.3(5) . . . . ?
O18 Gd1 C1 O1 -64.5(8) . . . . ?
O17 Gd1 C1 O1 99.0(6) . . . . ?
O2 Gd1 C1 O1 -159.7(9) . . . . ?
Gd2 Gd1 C1 O1 -14.7(6) 4_676 . . . ?
Gd4 Gd1 C1 O1 59.1(5) . . . . ?
Gd3 Gd1 C1 O1 134.5(8) 4_676 . . . ?
O5 Gd1 C1 C2 90.6(16) . . . . ?
O11 Gd1 C1 C2 -178.7(16) . . . . ?
O20 Gd1 C1 C2 -73.6(16) . . . . ?
O14 Gd1 C1 C2 10.7(15) . . . . ?
O18 Gd1 C1 C2 -159.1(13) . . . . ?
O17 Gd1 C1 C2 4.4(18) . . . . ?
O1 Gd1 C1 C2 -94.6(16) . . . . ?
O2 Gd1 C1 C2 105.7(18) . . . . ?
Gd2 Gd1 C1 C2 -109.3(15) 4_676 . . . ?
Gd4 Gd1 C1 C2 -35.5(16) . . . . ?
Gd3 Gd1 C1 C2 40(2) 4_676 . . . ?
O2 C1 C2 C10 145.6(8) . . . . ?
O1 C1 C2 C10 -30.3(12) . . . . ?
Gd1 C1 C2 C10 51.9(19) . . . . ?
O2 C1 C2 C3 -29.5(12) . . . . ?
O1 C1 C2 C3 154.6(8) . . . . ?
Gd1 C1 C2 C3 -123.2(14) . . . . ?
C10 C2 C3 C4 -178.5(8) . . . . ?
C1 C2 C3 C4 -3.3(14) . . . . ?
C10 C2 C3 C8 3.4(12) . . . . ?
C1 C2 C3 C8 178.7(8) . . . . ?
C8 C3 C4 C5 -0.9(14) . . . . ?
C2 C3 C4 C5 -179.0(9) . . . . ?
C3 C4 C5 C6 2.5(17) . . . . ?
C4 C5 C6 C7 -1.8(18) . . . . ?
C5 C6 C7 C8 -0.4(16) . . . . ?
C9 N1 C8 C3 2.6(13) . . . . ?
C9 N1 C8 C7 -179.3(8) . . . . ?
C4 C3 C8 N1 176.8(8) . . . . ?
C2 C3 C8 N1 -5.1(13) . . . . ?
C4 C3 C8 C7 -1.3(13) . . . . ?
C2 C3 C8 C7 176.9(8) . . . . ?
C6 C7 C8 N1 -176.2(9) . . . . ?
C6 C7 C8 C3 2.0(14) . . . . ?
C8 N1 C9 C10 1.5(12) . . . . ?
C8 N1 C9 C11 -176.0(7) . . . . ?
C3 C2 C10 C9 0.3(12) . . . . ?
C1 C2 C10 C9 -175.2(7) . . . . ?
N1 C9 C10 C2 -3.0(13) . . . . ?
C11 C9 C10 C2 174.4(8) . . . . ?
C19 N2 C11 C12 -0.1(12) . . . . ?
C19 N2 C11 C9 -177.7(7) . . . . ?
N1 C9 C11 N2 -155.6(8) . . . . ?
C10 C9 C11 N2 26.9(11) . . . . ?
N1 C9 C11 C12 26.7(11) . . . . ?
C10 C9 C11 C12 -150.9(8) . . . . ?
N2 C11 C12 C13 1.5(13) . . . . ?
C9 C11 C12 C13 179.1(8) . . . . ?
C11 C12 C13 C14 -2.2(13) . . . . ?
C11 C12 C13 C20 178.1(7) . . . . ?
C12 C13 C14 C19 1.4(12) . . . . ?
C20 C13 C14 C19 -178.8(8) . . . . ?
C12 C13 C14 C15 -177.6(9) . . . . ?
C20 C13 C14 C15 2.1(15) . . . . ?
C13 C14 C15 C16 179.6(10) . . . . ?
C19 C14 C15 C16 0.6(15) . . . . ?
C14 C15 C16 C17 -0.9(16) . . . . ?
C15 C16 C17 C18 0.1(16) . . . . ?
C16 C17 C18 C19 1.0(14) . . . . ?
C11 N2 C19 C18 178.0(8) . . . . ?
C11 N2 C19 C14 -0.6(12) . . . . ?
C17 C18 C19 N2 -180.0(8) . . . . ?
C17 C18 C19 C14 -1.4(14) . . . . ?
C13 C14 C19 N2 -0.1(13) . . . . ?
C15 C14 C19 N2 179.1(8) . . . . ?
C13 C14 C19 C18 -178.6(8) . . . . ?
C15 C14 C19 C18 0.6(13) . . . . ?
Gd2 O4 C20 O3 15.6(12) . . . . ?
Gd2 O4 C20 C13 -164.0(5) . . . . ?
Gd3 O3 C20 O4 41.1(10) . . . . ?
Gd3 O3 C20 C13 -139.3(6) . . . . ?
C12 C13 C20 O4 177.7(7) . . . . ?
C14 C13 C20 O4 -2.1(12) . . . . ?
C12 C13 C20 O3 -1.9(11) . . . . ?
C14 C13 C20 O3 178.4(8) . . . . ?
Gd1 O5 C21 O6 5.3(14) . . . . ?
Gd1 O5 C21 C22 -175.1(5) . . . . ?
Gd3 O6 C21 O5 9.1(14) 4_676 . . . ?
Gd3 O6 C21 C22 -170.5(5) 4_676 . . . ?
O5 C21 C22 C30 -177.3(7) . . . . ?
O6 C21 C22 C30 2.4(11) . . . . ?
O5 C21 C22 C23 6.0(12) . . . . ?
O6 C21 C22 C23 -174.3(8) . . . . ?
C30 C22 C23 C28 -3.9(11) . . . . ?
C21 C22 C23 C28 172.7(7) . . . . ?
C30 C22 C23 C24 177.5(8) . . . . ?
C21 C22 C23 C24 -5.9(13) . . . . ?
C28 C23 C24 C25 -2.8(12) . . . . ?
C22 C23 C24 C25 175.8(8) . . . . ?
C23 C24 C25 C26 -0.2(13) . . . . ?
C24 C25 C26 C27 1.7(13) . . . . ?
C25 C26 C27 C28 -0.2(13) . . . . ?
C29 N3 C28 C23 -2.8(12) . . . . ?
C29 N3 C28 C27 176.7(7) . . . . ?
C24 C23 C28 N3 -176.2(8) . . . . ?
C22 C23 C28 N3 5.1(12) . . . . ?
C24 C23 C28 C27 4.3(12) . . . . ?
C22 C23 C28 C27 -174.4(8) . . . . ?
C26 C27 C28 N3 177.6(8) . . . . ?
C26 C27 C28 C23 -2.8(13) . . . . ?
C28 N3 C29 C30 -0.6(12) . . . . ?
C28 N3 C29 C31 -177.7(7) . . . . ?
C23 C22 C30 C29 0.9(12) . . . . ?
C21 C22 C30 C29 -176.1(7) . . . . ?
N3 C29 C30 C22 1.6(13) . . . . ?
C31 C29 C30 C22 178.6(8) . . . . ?
C39 N4 C31 C32 1.0(12) . . . . ?
C39 N4 C31 C29 -177.6(7) . . . . ?
N3 C29 C31 N4 175.8(7) . . . . ?
C30 C29 C31 N4 -1.4(11) . . . . ?
N3 C29 C31 C32 -2.9(11) . . . . ?
C30 C29 C31 C32 179.9(7) . . . . ?
N4 C31 C32 C33 -2.9(12) . . . . ?
C29 C31 C32 C33 175.7(7) . . . . ?
C31 C32 C33 C34 3.0(11) . . . . ?
C31 C32 C33 C40 -179.8(7) . . . . ?
C32 C33 C34 C35 179.5(8) . . . . ?
C40 C33 C34 C35 2.4(13) . . . . ?
C32 C33 C34 C39 -1.4(12) . . . . ?
C40 C33 C34 C39 -178.5(7) . . . . ?
C33 C34 C35 C36 -178.0(8) . . . . ?
C39 C34 C35 C36 3.0(12) . . . . ?
C34 C35 C36 C37 -2.9(13) . . . . ?
C35 C36 C37 C38 0.2(14) . . . . ?
C36 C37 C38 C39 2.2(13) . . . . ?
C31 N4 C39 C38 180.0(8) . . . . ?
C31 N4 C39 C34 0.8(12) . . . . ?
C37 C38 C39 N4 178.8(8) . . . . ?
C37 C38 C39 C34 -2.0(13) . . . . ?
C33 C34 C39 N4 -0.6(12) . . . . ?
C35 C34 C39 N4 178.6(8) . . . . ?
C33 C34 C39 C38 -179.7(8) . . . . ?
C35 C34 C39 C38 -0.6(12) . . . . ?
Gd3 O7 C40 O8 168.1(13) 2_556 . . . ?
Gd3 O7 C40 C33 -9(2) 2_556 . . . ?
Gd2 O8 C40 O7 164.4(8) 1_656 . . . ?
Gd2 O8 C40 C33 -17.9(17) 1_656 . . . ?
C32 C33 C40 O7 -94.8(10) . . . . ?
C34 C33 C40 O7 82.4(11) . . . . ?
C32 C33 C40 O8 87.5(10) . . . . ?
C34 C33 C40 O8 -95.4(9) . . . . ?
Gd4 O10 C41 O9 -22.9(14) 4_576 . . . ?
Gd4 O10 C41 C42 160.3(6) 4_576 . . . ?
Gd2 O9 C41 O10 -5.1(13) 1_656 . . . ?
Gd2 O9 C41 C42 171.7(5) 1_656 . . . ?
O10 C41 C42 C50 -10.0(11) . . . . ?
O9 C41 C42 C50 173.0(8) . . . . ?
O10 C41 C42 C43 172.3(8) . . . . ?
O9 C41 C42 C43 -4.8(12) . . . . ?
C50 C42 C43 C44 -178.7(8) . . . . ?
C41 C42 C43 C44 -1.0(13) . . . . ?
C50 C42 C43 C48 1.4(11) . . . . ?
C41 C42 C43 C48 179.1(7) . . . . ?
C42 C43 C44 C45 -177.3(8) . . . . ?
C48 C43 C44 C45 2.6(12) . . . . ?
C43 C44 C45 C46 0.4(14) . . . . ?
C44 C45 C46 C47 -1.7(14) . . . . ?
C45 C46 C47 C48 -0.1(14) . . . . ?
C49 N5 C48 C47 -177.0(8) . . . . ?
C49 N5 C48 C43 2.2(12) . . . . ?
C46 C47 C48 N5 -177.6(8) . . . . ?
C46 C47 C48 C43 3.1(13) . . . . ?
C44 C43 C48 N5 176.5(8) . . . . ?
C42 C43 C48 N5 -3.5(12) . . . . ?
C44 C43 C48 C47 -4.2(12) . . . . ?
C42 C43 C48 C47 175.7(7) . . . . ?
C48 N5 C49 C50 1.3(12) . . . . ?
C48 N5 C49 C51 179.9(7) . . . . ?
C43 C42 C50 C49 1.8(12) . . . . ?
C41 C42 C50 C49 -176.1(7) . . . . ?
N5 C49 C50 C42 -3.4(13) . . . . ?
C51 C49 C50 C42 178.0(7) . . . . ?
C59 N6 C51 C52 0.0(12) . . . . ?
C59 N6 C51 C49 179.2(7) . . . . ?
N5 C49 C51 N6 179.6(7) . . . . ?
C50 C49 C51 N6 -1.8(11) . . . . ?
N5 C49 C51 C52 -1.3(12) . . . . ?
C50 C49 C51 C52 177.4(7) . . . . ?
N6 C51 C52 C53 -0.4(12) . . . . ?
C49 C51 C52 C53 -179.5(7) . . . . ?
C51 C52 C53 C54 0.4(12) . . . . ?
C51 C52 C53 C60 -176.0(7) . . . . ?
C52 C53 C54 C55 178.0(8) . . . . ?
C60 C53 C54 C55 -5.8(12) . . . . ?
C52 C53 C54 C59 0.0(11) . . . . ?
C60 C53 C54 C59 176.2(7) . . . . ?
C59 C54 C55 C56 -1.9(12) . . . . ?
C53 C54 C55 C56 -179.8(8) . . . . ?
C54 C55 C56 C57 -0.1(13) . . . . ?
C55 C56 C57 C58 1.6(13) . . . . ?
C56 C57 C58 C59 -1.0(13) . . . . ?
C51 N6 C59 C54 0.4(12) . . . . ?
C51 N6 C59 C58 179.4(7) . . . . ?
C55 C54 C59 N6 -178.6(7) . . . . ?
C53 C54 C59 N6 -0.5(11) . . . . ?
C55 C54 C59 C58 2.5(11) . . . . ?
C53 C54 C59 C58 -179.4(7) . . . . ?
C57 C58 C59 N6 179.9(8) . . . . ?
C57 C58 C59 C54 -1.0(12) . . . . ?
Gd1 O11 C60 O12 116.9(9) . . . . ?
Gd1 O11 C60 C53 -65.3(10) . . . . ?
Gd4 O12 C60 O11 79.8(11) 2_646 . . . ?
Gd4 O12 C60 C53 -98.0(10) 2_646 . . . ?
C52 C53 C60 O11 -38.9(11) . . . . ?
C54 C53 C60 O11 144.8(8) . . . . ?
C52 C53 C60 O12 139.1(8) . . . . ?
C54 C53 C60 O12 -37.2(11) . . . . ?
Gd1 O14 C61 O13 -16.4(13) . . . . ?
Gd1 O14 C61 C62 161.4(5) . . . . ?
Gd4 O13 C61 O14 -32.3(12) . . . . ?
Gd4 O13 C61 C62 149.9(5) . . . . ?
O14 C61 C62 C70 -177.2(8) . . . . ?
O13 C61 C62 C70 0.8(11) . . . . ?
O14 C61 C62 C63 0.7(12) . . . . ?
O13 C61 C62 C63 178.7(7) . . . . ?
C70 C62 C63 C64 -179.8(8) . . . . ?
C61 C62 C63 C64 2.4(13) . . . . ?
C70 C62 C63 C68 4.4(11) . . . . ?
C61 C62 C63 C68 -173.3(7) . . . . ?
C68 C63 C64 C65 -3.4(13) . . . . ?
C62 C63 C64 C65 -179.1(9) . . . . ?
C63 C64 C65 C66 4.1(15) . . . . ?
C64 C65 C66 C67 -2.9(15) . . . . ?
C65 C66 C67 C68 1.1(15) . . . . ?
C69 N7 C68 C67 179.3(8) . . . . ?
C69 N7 C68 C63 1.1(13) . . . . ?
C66 C67 C68 N7 -178.7(9) . . . . ?
C66 C67 C68 C63 -0.5(14) . . . . ?
C64 C63 C68 N7 179.7(8) . . . . ?
C62 C63 C68 N7 -4.2(12) . . . . ?
C64 C63 C68 C67 1.6(12) . . . . ?
C62 C63 C68 C67 177.7(8) . . . . ?
C68 N7 C69 C70 1.8(12) . . . . ?
C68 N7 C69 C71 179.1(7) . . . . ?
C63 C62 C70 C69 -1.9(12) . . . . ?
C61 C62 C70 C69 176.0(7) . . . . ?
N7 C69 C70 C62 -1.4(12) . . . . ?
C71 C69 C70 C62 -178.6(7) . . . . ?
C79 N8 C71 C72 0.0(12) . . . . ?
C79 N8 C71 C69 176.9(7) . . . . ?
N7 C69 C71 N8 164.0(8) . . . . ?
C70 C69 C71 N8 -18.6(12) . . . . ?
N7 C69 C71 C72 -18.9(11) . . . . ?
C70 C69 C71 C72 158.4(8) . . . . ?
N8 C71 C72 C73 1.6(13) . . . . ?
C69 C71 C72 C73 -175.3(7) . . . . ?
C71 C72 C73 C74 -2.0(12) . . . . ?
C71 C72 C73 C80 173.7(7) . . . . ?
C72 C73 C74 C79 1.0(12) . . . . ?
C80 C73 C74 C79 -174.3(7) . . . . ?
C72 C73 C74 C75 -177.2(8) . . . . ?
C80 C73 C74 C75 7.4(13) . . . . ?
C79 C74 C75 C76 0.5(14) . . . . ?
C73 C74 C75 C76 178.8(9) . . . . ?
C74 C75 C76 C77 0.7(15) . . . . ?
C75 C76 C77 C78 -0.8(16) . . . . ?
C76 C77 C78 C79 -0.3(15) . . . . ?
C71 N8 C79 C78 179.4(8) . . . . ?
C71 N8 C79 C74 -1.0(12) . . . . ?
C77 C78 C79 N8 -178.8(9) . . . . ?
C77 C78 C79 C74 1.5(14) . . . . ?
C75 C74 C79 N8 178.7(8) . . . . ?
C73 C74 C79 N8 0.5(12) . . . . ?
C75 C74 C79 C78 -1.6(12) . . . . ?
C73 C74 C79 C78 -179.9(8) . . . . ?
Gd2 O15 C80 O16 -18.6(8) . . . . ?
Gd2 O15 C80 C73 155.5(7) . . . . ?
Gd2 O16 C80 O15 18.7(8) . . . . ?
Gd2 O16 C80 C73 -155.5(6) . . . . ?
C72 C73 C80 O15 -142.6(8) . . . . ?
C74 C73 C80 O15 32.8(12) . . . . ?
C72 C73 C80 O16 31.9(11) . . . . ?
C74 C73 C80 O16 -152.8(8) . . . . ?
C72 C73 C80 Gd2 -52.4(19) . . . . ?
C74 C73 C80 Gd2 122.9(14) . . . . ?
O9 Gd2 C80 O15 12.1(5) 1_454 . . . ?
O18 Gd2 C80 O15 -178.3(4) 4_475 . . . ?
O8 Gd2 C80 O15 -80.7(5) 1_454 . . . ?
O4 Gd2 C80 O15 97.4(5) . . . . ?
O19 Gd2 C80 O15 105.3(5) . . . . ?
O20 Gd2 C80 O15 -100.5(6) 4_475 . . . ?
O16 Gd2 C80 O15 -162.4(8) . . . . ?
Gd1 Gd2 C80 O15 -144.3(4) 4_475 . . . ?
Gd3 Gd2 C80 O15 143.9(4) . . . . ?
O9 Gd2 C80 O16 174.5(4) 1_454 . . . ?
O18 Gd2 C80 O16 -15.9(5) 4_475 . . . ?
O8 Gd2 C80 O16 81.6(5) 1_454 . . . ?
O4 Gd2 C80 O16 -100.2(5) . . . . ?
O19 Gd2 C80 O16 -92.3(5) . . . . ?
O20 Gd2 C80 O16 61.9(7) 4_475 . . . ?
O15 Gd2 C80 O16 162.4(8) . . . . ?
Gd1 Gd2 C80 O16 18.1(5) 4_475 . . . ?
Gd3 Gd2 C80 O16 -53.7(5) . . . . ?
O9 Gd2 C80 C73 -89.8(16) 1_454 . . . ?
O18 Gd2 C80 C73 79.8(16) 4_475 . . . ?
O8 Gd2 C80 C73 177.4(16) 1_454 . . . ?
O4 Gd2 C80 C73 -4.5(15) . . . . ?
O19 Gd2 C80 C73 3.5(18) . . . . ?
O20 Gd2 C80 C73 157.6(13) 4_475 . . . ?
O16 Gd2 C80 C73 95.8(17) . . . . ?
O15 Gd2 C80 C73 -101.9(17) . . . . ?
Gd1 Gd2 C80 C73 113.9(15) 4_475 . . . ?
Gd3 Gd2 C80 C73 42.0(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.89
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.413
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.238

# Attachment '4.cif'

data_Tb
_database_code_depnum_ccdc_archive 'CCDC 651922'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H26 N4 O12 Tb2, 2(H2 O)'
_chemical_formula_sum            'C40 H30 N4 O14 Tb2'
_chemical_formula_weight         1108.52

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   18.275(2)
_cell_length_b                   8.7780(10)
_cell_length_c                   23.746(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.529(2)
_cell_angle_gamma                90.00
_cell_volume                     3791.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    3402
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      24.51

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160
_exptl_absorpt_coefficient_mu    3.778
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6139
_exptl_absorpt_correction_T_max  0.7520
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20804
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_sigmaI/netI    0.1013
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         26.37
_reflns_number_total             7718
_reflns_number_gt                4620
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0347P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7718
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0782
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.954
_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
Tb1 Tb 0.852703(19) 0.40890(4) 0.248892(15) 0.02910(11) Uani 1 1 d . . .
Tb2 Tb 0.76003(2) 0.71937(4) 0.331413(16) 0.03423(12) Uani 1 1 d . . .
O1 O 0.8316(2) 0.1771(5) 0.2927(2) 0.0408(14) Uani 1 1 d . . .
O2 O 0.8281(4) -0.0627(6) 0.3118(2) 0.0664(19) Uani 1 1 d . . .
O3 O 1.1289(3) 0.3608(6) 0.6215(2) 0.0402(14) Uani 1 1 d . . .
O4 O 1.0667(3) 0.5094(6) 0.6768(2) 0.0446(15) Uani 1 1 d . . .
O5 O 0.6572(3) 0.6389(7) 0.3798(3) 0.0586(17) Uani 1 1 d . . .
O6 O 0.5776(3) 0.5453(6) 0.3132(3) 0.0517(16) Uani 1 1 d . . .
O7 O 0.3698(3) 0.7614(6) 0.6700(2) 0.0418(14) Uani 1 1 d . . .
O8 O 0.4648(3) 0.7390(6) 0.7345(2) 0.0439(14) Uani 1 1 d . . .
O9 O 0.7569(2) 0.4520(5) 0.3094(2) 0.0294(12) Uani 1 1 d . . .
H9A H 0.7411 0.3978 0.3353 0.035 Uiso 1 1 d R . .
O10 O 0.8220(2) 0.6752(5) 0.2513(2) 0.0352(13) Uani 1 1 d . . .
H10A H 0.8345 0.7337 0.2253 0.042 Uiso 1 1 d R . .
O11 O 0.6744(4) 0.9365(7) 0.3272(3) 0.111(3) Uani 1 1 d . . .
H11A H 0.6530 0.9646 0.2955 0.134 Uiso 1 1 d R . .
H11B H 0.6662 0.9834 0.3572 0.134 Uiso 1 1 d R . .
O12 O 0.7792(3) 0.8292(7) 0.4261(2) 0.070(2) Uani 1 1 d . . .
H12A H 0.8140 0.7969 0.4494 0.084 Uiso 1 1 d R . .
H12B H 0.7511 0.8997 0.4358 0.084 Uiso 1 1 d R . .
N1 N 1.0245(3) 0.1251(6) 0.4569(3) 0.0324(15) Uani 1 1 d . . .
N2 N 0.8904(3) 0.3879(6) 0.5012(2) 0.0254(14) Uani 1 1 d . . .
N3 N 0.4248(4) 0.7081(8) 0.4706(3) 0.055(2) Uani 1 1 d . . .
N4 N 0.5799(3) 0.8618(7) 0.5525(3) 0.0442(18) Uani 1 1 d . . .
C1 C 0.8537(4) 0.0662(8) 0.3198(3) 0.0280(17) Uani 1 1 d . . .
C2 C 0.9156(4) 0.0839(8) 0.3659(3) 0.0281(17) Uani 1 1 d . . .
C3 C 0.9831(4) 0.0036(8) 0.3672(3) 0.0336(19) Uani 1 1 d . . .
C4 C 1.0002(5) -0.0994(9) 0.3248(4) 0.048(2) Uani 1 1 d . . .
H4 H 0.9661 -0.1172 0.2939 0.058 Uiso 1 1 calc R . .
C5 C 1.0672(5) -0.1745(10) 0.3286(4) 0.057(3) Uani 1 1 d . . .
H5 H 1.0775 -0.2425 0.3004 0.069 Uiso 1 1 calc R . .
C6 C 1.1196(5) -0.1483(10) 0.3751(5) 0.057(3) Uani 1 1 d . . .
H6 H 1.1647 -0.1982 0.3774 0.068 Uiso 1 1 calc R . .
C7 C 1.1044(4) -0.0511(9) 0.4161(4) 0.046(2) Uani 1 1 d . . .
H7 H 1.1393 -0.0342 0.4466 0.055 Uiso 1 1 calc R . .
C8 C 1.0359(4) 0.0262(8) 0.4138(3) 0.0328(19) Uani 1 1 d . . .
C9 C 0.9615(4) 0.2013(7) 0.4547(3) 0.0246(16) Uani 1 1 d . . .
C10 C 0.9069(4) 0.1844(7) 0.4093(3) 0.0288(18) Uani 1 1 d . . .
H10 H 0.8641 0.2420 0.4086 0.035 Uiso 1 1 calc R . .
C11 C 0.9523(4) 0.3088(7) 0.5017(3) 0.0237(16) Uani 1 1 d . . .
C12 C 1.0108(4) 0.3260(8) 0.5449(3) 0.0287(18) Uani 1 1 d . . .
H12 H 1.0538 0.2704 0.5430 0.034 Uiso 1 1 calc R . .
C13 C 1.0049(3) 0.4233(8) 0.5893(3) 0.0225(16) Uani 1 1 d . . .
C14 C 0.9389(3) 0.5077(7) 0.5916(3) 0.0233(16) Uani 1 1 d . . .
C15 C 0.9229(4) 0.6102(8) 0.6349(3) 0.0335(18) Uani 1 1 d . . .
H15 H 0.9568 0.6223 0.6664 0.040 Uiso 1 1 calc R . .
C16 C 0.8600(4) 0.6901(9) 0.6316(4) 0.044(2) Uani 1 1 d . . .
H16 H 0.8508 0.7567 0.6605 0.052 Uiso 1 1 calc R . .
C17 C 0.8082(4) 0.6735(9) 0.5844(4) 0.046(2) Uani 1 1 d . . .
H17 H 0.7655 0.7314 0.5822 0.055 Uiso 1 1 calc R . .
C18 C 0.8189(4) 0.5753(8) 0.5421(3) 0.0355(19) Uani 1 1 d . . .
H18 H 0.7834 0.5648 0.5116 0.043 Uiso 1 1 calc R . .
C19 C 0.8842(3) 0.4890(8) 0.5447(3) 0.0265(17) Uani 1 1 d . . .
C20 C 1.0713(4) 0.4314(8) 0.6322(3) 0.0319(19) Uani 1 1 d . . .
C21 C 0.5926(5) 0.6099(9) 0.3596(4) 0.047(2) Uani 1 1 d . . .
C22 C 0.5311(4) 0.6443(9) 0.3954(4) 0.042(2) Uani 1 1 d . . .
C23 C 0.4545(4) 0.6172(9) 0.3781(4) 0.046(2) Uani 1 1 d . . .
C24 C 0.4252(5) 0.5608(10) 0.3237(4) 0.056(3) Uani 1 1 d . . .
H24 H 0.4566 0.5413 0.2959 0.067 Uiso 1 1 calc R . .
C25 C 0.3524(5) 0.5361(12) 0.3127(4) 0.073(3) Uani 1 1 d . . .
H25 H 0.3345 0.4971 0.2777 0.088 Uiso 1 1 calc R . .
C26 C 0.3030(5) 0.5678(13) 0.3529(5) 0.085(4) Uani 1 1 d . . .
H26 H 0.2532 0.5483 0.3445 0.102 Uiso 1 1 calc R . .
C27 C 0.3278(5) 0.6265(12) 0.4034(4) 0.072(3) Uani 1 1 d . . .
H27 H 0.2947 0.6500 0.4295 0.086 Uiso 1 1 calc R . .
C28 C 0.4037(4) 0.6527(10) 0.4174(4) 0.046(2) Uani 1 1 d . . .
C29 C 0.4943(5) 0.7331(9) 0.4851(4) 0.044(2) Uani 1 1 d . . .
C30 C 0.5496(4) 0.7024(9) 0.4480(4) 0.047(2) Uani 1 1 d . . .
H30 H 0.5986 0.7224 0.4599 0.057 Uiso 1 1 calc R . .
C31 C 0.5162(5) 0.7921(9) 0.5431(4) 0.041(2) Uani 1 1 d . . .
C32 C 0.4692(4) 0.7686(8) 0.5860(4) 0.041(2) Uani 1 1 d . . .
H32 H 0.4238 0.7226 0.5771 0.049 Uiso 1 1 calc R . .
C33 C 0.4892(4) 0.8119(8) 0.6401(3) 0.0349(19) Uani 1 1 d . . .
C34 C 0.5584(4) 0.8846(9) 0.6519(4) 0.047(2) Uani 1 1 d . . .
C35 C 0.5870(5) 0.9355(11) 0.7065(4) 0.071(3) Uani 1 1 d . . .
H35 H 0.5604 0.9188 0.7374 0.085 Uiso 1 1 calc R . .
C36 C 0.6528(5) 1.0084(14) 0.7138(4) 0.085(4) Uani 1 1 d . . .
H36 H 0.6701 1.0443 0.7494 0.102 Uiso 1 1 calc R . .
C37 C 0.6943(5) 1.0295(13) 0.6689(4) 0.080(4) Uani 1 1 d . . .
H37 H 0.7398 1.0770 0.6751 0.096 Uiso 1 1 calc R . .
C38 C 0.6704(5) 0.9828(11) 0.6160(4) 0.064(3) Uani 1 1 d . . .
H38 H 0.6990 0.9989 0.5862 0.077 Uiso 1 1 calc R . .
C39 C 0.6009(4) 0.9088(9) 0.6064(4) 0.044(2) Uani 1 1 d . . .
C40 C 0.4391(4) 0.7727(8) 0.6848(4) 0.040(2) Uani 1 1 d . . .
O13 O 0.7433(4) 0.3320(10) 0.4341(4) 0.129(3) Uani 1 1 d . . .
H13A H 0.7277 0.4218 0.4269 0.155 Uiso 1 1 d R . .
H13B H 0.7395 0.2825 0.4644 0.155 Uiso 1 1 d R . .
O14 O 0.6784(4) 0.0085(10) 0.4669(3) 0.128(3) Uani 1 1 d . . .
H14A H 0.6478 -0.0074 0.4911 0.153 Uiso 1 1 d R . .
H14B H 0.6682 0.0736 0.4409 0.153 Uiso 1 1 d R . .


_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
Tb1 O4 2.300(5) 3_766 ?
Tb1 O1 2.334(5) . ?
Tb1 O9 2.353(4) 2_655 ?
Tb1 O6 2.365(5) 2_655 ?
Tb1 O9 2.400(5) . ?
Tb1 O10 2.406(4) . ?
Tb1 O7 2.441(5) 4_665 ?
Tb1 O8 2.477(5) 4_665 ?
Tb1 C40 2.795(9) 4_665 ?
Tb1 Tb1 3.7593(8) 2_655 ?
Tb1 Tb2 3.8146(5) 2_655 ?
Tb1 Tb2 3.8438(6) . ?
Tb2 O3 2.330(5) 3_766 ?
Tb2 O10 2.338(5) . ?
Tb2 O2 2.352(6) 1_565 ?
Tb2 O10 2.385(4) 2_655 ?
Tb2 O5 2.402(6) . ?
Tb2 O9 2.404(4) . ?
Tb2 O12 2.440(5) . ?
Tb2 O11 2.462(6) . ?
Tb2 Tb1 3.8145(6) 2_655 ?
Tb2 Tb2 3.8486(9) 2_655 ?
O1 C1 1.214(8) . ?
O2 C1 1.233(8) . ?
O3 C20 1.267(8) . ?
O4 C20 1.272(9) . ?
O5 C21 1.257(9) . ?
O6 C21 1.245(9) . ?
O7 C40 1.286(8) . ?
O8 C40 1.261(9) . ?
O9 H9A 0.8500 . ?
O10 Tb2 2.385(4) 2_655 ?
O10 H10A 0.8499 . ?
O11 H11A 0.8498 . ?
O11 H11B 0.8500 . ?
O12 H12A 0.8500 . ?
O12 H12B 0.8500 . ?
N1 C9 1.327(8) . ?
N1 C8 1.373(9) . ?
N2 C11 1.326(8) . ?
N2 C19 1.375(8) . ?
N3 C29 1.303(9) . ?
N3 C28 1.374(10) . ?
N4 C31 1.315(9) . ?
N4 C39 1.365(10) . ?
C1 C2 1.505(9) . ?
C2 C10 1.378(9) . ?
C2 C3 1.419(9) . ?
C3 C4 1.410(10) . ?
C3 C8 1.411(10) . ?
C4 C5 1.385(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.410(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.344(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.420(9) . ?
C7 H7 0.9300 . ?
C9 C10 1.404(9) . ?
C9 C11 1.483(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.416(9) . ?
C12 C13 1.370(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.421(9) . ?
C13 C20 1.508(9) . ?
C14 C15 1.418(9) . ?
C14 C19 1.434(8) . ?
C15 C16 1.342(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.403(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.351(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.410(9) . ?
C18 H18 0.9300 . ?
C21 C22 1.505(11) . ?
C22 C30 1.361(11) . ?
C22 C23 1.441(10) . ?
C23 C28 1.414(11) . ?
C23 C24 1.438(11) . ?
C24 C25 1.349(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.402(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.344(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.413(11) . ?
C27 H27 0.9300 . ?
C29 C30 1.428(11) . ?
C29 C31 1.491(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.409(11) . ?
C32 C33 1.355(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.419(10) . ?
C33 C40 1.508(11) . ?
C34 C39 1.407(11) . ?
C34 C35 1.421(11) . ?
C35 C36 1.359(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.379(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.352(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.425(11) . ?
C38 H38 0.9300 . ?
C40 Tb1 2.795(9) 4_566 ?
O13 H13A 0.8500 . ?
O13 H13B 0.8502 . ?
O14 H14A 0.8500 . ?
O14 H14B 0.8501 . ?

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
O4 Tb1 O1 92.91(18) 3_766 . ?
O4 Tb1 O9 147.85(17) 3_766 2_655 ?
O1 Tb1 O9 103.57(15) . 2_655 ?
O4 Tb1 O6 88.7(2) 3_766 2_655 ?
O1 Tb1 O6 147.28(18) . 2_655 ?
O9 Tb1 O6 91.77(17) 2_655 2_655 ?
O4 Tb1 O9 86.66(17) 3_766 . ?
O1 Tb1 O9 73.07(16) . . ?
O9 Tb1 O9 72.44(18) 2_655 . ?
O6 Tb1 O9 139.61(16) 2_655 . ?
O4 Tb1 O10 79.18(16) 3_766 . ?
O1 Tb1 O10 141.94(18) . . ?
O9 Tb1 O10 70.78(14) 2_655 . ?
O6 Tb1 O10 70.36(18) 2_655 . ?
O9 Tb1 O10 69.36(16) . . ?
O4 Tb1 O7 131.26(18) 3_766 4_665 ?
O1 Tb1 O7 81.24(18) . 4_665 ?
O9 Tb1 O7 79.14(16) 2_655 4_665 ?
O6 Tb1 O7 73.40(19) 2_655 4_665 ?
O9 Tb1 O7 135.34(15) . 4_665 ?
O10 Tb1 O7 131.35(17) . 4_665 ?
O4 Tb1 O8 78.02(18) 3_766 4_665 ?
O1 Tb1 O8 77.24(17) . 4_665 ?
O9 Tb1 O8 132.18(17) 2_655 4_665 ?
O6 Tb1 O8 71.14(18) 2_655 4_665 ?
O9 Tb1 O8 145.71(16) . 4_665 ?
O10 Tb1 O8 135.26(17) . 4_665 ?
O7 Tb1 O8 53.41(17) 4_665 4_665 ?
O4 Tb1 C40 104.0(2) 3_766 4_665 ?
O1 Tb1 C40 82.6(2) . 4_665 ?
O9 Tb1 C40 105.4(2) 2_655 4_665 ?
O6 Tb1 C40 65.3(2) 2_655 4_665 ?
O9 Tb1 C40 154.01(18) . 4_665 ?
O10 Tb1 C40 135.4(2) . 4_665 ?
O7 Tb1 C40 27.37(19) 4_665 4_665 ?
O8 Tb1 C40 26.82(19) 4_665 4_665 ?
O4 Tb1 Tb1 123.74(14) 3_766 2_655 ?
O1 Tb1 Tb1 77.62(11) . 2_655 ?
O9 Tb1 Tb1 38.17(12) 2_655 2_655 ?
O6 Tb1 Tb1 127.40(13) 2_655 2_655 ?
O9 Tb1 Tb1 37.29(10) . 2_655 ?
O10 Tb1 Tb1 76.37(11) . 2_655 ?
O7 Tb1 Tb1 102.30(11) 4_665 2_655 ?
O8 Tb1 Tb1 147.38(12) 4_665 2_655 ?
C40 Tb1 Tb1 128.69(16) 4_665 2_655 ?
O4 Tb1 Tb2 115.83(13) 3_766 2_655 ?
O1 Tb1 Tb2 137.83(11) . 2_655 ?
O9 Tb1 Tb2 37.15(10) 2_655 2_655 ?
O6 Tb1 Tb2 67.92(13) 2_655 2_655 ?
O9 Tb1 Tb2 78.27(10) . 2_655 ?
O10 Tb1 Tb2 37.05(10) . 2_655 ?
O7 Tb1 Tb2 99.01(12) 4_665 2_655 ?
O8 Tb1 Tb2 136.02(13) 4_665 2_655 ?
C40 Tb1 Tb2 116.22(17) 4_665 2_655 ?
Tb1 Tb1 Tb2 60.991(9) 2_655 2_655 ?
O4 Tb1 Tb2 70.68(14) 3_766 . ?
O1 Tb1 Tb2 106.90(13) . . ?
O9 Tb1 Tb2 78.12(11) 2_655 . ?
O6 Tb1 Tb2 104.44(14) 2_655 . ?
O9 Tb1 Tb2 36.89(10) . . ?
O10 Tb1 Tb2 35.30(12) . . ?
O7 Tb1 Tb2 157.08(12) 4_665 . ?
O8 Tb1 Tb2 148.54(12) 4_665 . ?
C40 Tb1 Tb2 169.00(15) 4_665 . ?
Tb1 Tb1 Tb2 60.214(10) 2_655 . ?
Tb2 Tb1 Tb2 60.333(14) 2_655 . ?
O3 Tb2 O10 82.66(17) 3_766 . ?
O3 Tb2 O2 83.58(19) 3_766 1_565 ?
O10 Tb2 O2 70.52(18) . 1_565 ?
O3 Tb2 O10 142.71(17) 3_766 2_655 ?
O10 Tb2 O10 67.58(18) . 2_655 ?
O2 Tb2 O10 105.72(17) 1_565 2_655 ?
O3 Tb2 O5 111.54(19) 3_766 . ?
O10 Tb2 O5 143.47(17) . . ?
O2 Tb2 O5 141.9(2) 1_565 . ?
O10 Tb2 O5 83.55(18) 2_655 . ?
O3 Tb2 O9 79.09(15) 3_766 . ?
O10 Tb2 O9 70.41(16) . . ?
O2 Tb2 O9 138.83(19) 1_565 . ?
O10 Tb2 O9 70.28(15) 2_655 . ?
O5 Tb2 O9 79.26(17) . . ?
O3 Tb2 O12 68.67(18) 3_766 . ?
O10 Tb2 O12 141.00(17) . . ?
O2 Tb2 O12 80.2(2) 1_565 . ?
O10 Tb2 O12 147.77(18) 2_655 . ?
O5 Tb2 O12 74.0(2) . . ?
O9 Tb2 O12 125.76(19) . . ?
O3 Tb2 O11 140.76(19) 3_766 . ?
O10 Tb2 O11 116.8(2) . . ?
O2 Tb2 O11 73.0(2) 1_565 . ?
O10 Tb2 O11 75.24(19) 2_655 . ?
O5 Tb2 O11 74.0(2) . . ?
O9 Tb2 O11 138.17(17) . . ?
O12 Tb2 O11 76.5(2) . . ?
O3 Tb2 Tb1 115.32(12) 3_766 2_655 ?
O10 Tb2 Tb1 75.86(11) . 2_655 ?
O2 Tb2 Tb1 138.77(13) 1_565 2_655 ?
O10 Tb2 Tb1 37.43(11) 2_655 2_655 ?
O5 Tb2 Tb1 67.63(14) . 2_655 ?
O9 Tb2 Tb1 36.23(10) . 2_655 ?
O12 Tb2 Tb1 139.96(15) . 2_655 ?
O11 Tb2 Tb1 102.83(14) . 2_655 ?
O3 Tb2 Tb1 67.92(13) 3_766 . ?
O10 Tb2 Tb1 36.49(11) . . ?
O2 Tb2 Tb1 102.01(16) 1_565 . ?
O10 Tb2 Tb1 74.81(11) 2_655 . ?
O5 Tb2 Tb1 116.05(14) . . ?
O9 Tb2 Tb1 36.82(11) . . ?
O12 Tb2 Tb1 135.95(14) . . ?
O11 Tb2 Tb1 146.88(18) . . ?
Tb1 Tb2 Tb1 58.795(14) 2_655 . ?
O3 Tb2 Tb2 118.44(13) 3_766 2_655 ?
O10 Tb2 Tb2 35.85(10) . 2_655 ?
O2 Tb2 Tb2 78.56(13) 1_565 2_655 ?
O10 Tb2 Tb2 35.03(12) 2_655 2_655 ?
O5 Tb2 Tb2 118.54(14) . 2_655 ?
O9 Tb2 Tb2 77.51(11) . 2_655 ?
O12 Tb2 Tb2 156.47(16) . 2_655 ?
O11 Tb2 Tb2 87.72(19) . 2_655 ?
Tb1 Tb2 Tb2 60.210(9) 2_655 2_655 ?
Tb1 Tb2 Tb2 59.458(10) . 2_655 ?
C1 O1 Tb1 151.0(5) . . ?
C1 O2 Tb2 156.4(6) . 1_545 ?
C20 O3 Tb2 138.9(5) . 3_766 ?
C20 O4 Tb1 135.9(5) . 3_766 ?
C21 O5 Tb2 128.7(6) . . ?
C21 O6 Tb1 134.1(5) . 2_655 ?
C40 O7 Tb1 91.9(5) . 4_566 ?
C40 O8 Tb1 90.8(5) . 4_566 ?
Tb1 O9 Tb1 104.55(18) 2_655 . ?
Tb1 O9 Tb2 106.61(16) 2_655 . ?
Tb1 O9 Tb2 106.29(17) . . ?
Tb1 O9 H9A 90.4 2_655 . ?
Tb1 O9 H9A 131.6 . . ?
Tb2 O9 H9A 113.0 . . ?
Tb2 O10 Tb2 109.12(18) . 2_655 ?
Tb2 O10 Tb1 108.22(19) . . ?
Tb2 O10 Tb1 105.52(17) 2_655 . ?
Tb2 O10 H10A 132.5 . . ?
Tb2 O10 H10A 59.7 2_655 . ?
Tb1 O10 H10A 119.3 . . ?
Tb2 O11 H11A 119.8 . . ?
Tb2 O11 H11B 120.2 . . ?
H11A O11 H11B 120.0 . . ?
Tb2 O12 H12A 119.9 . . ?
Tb2 O12 H12B 120.1 . . ?
H12A O12 H12B 120.0 . . ?
C9 N1 C8 118.8(6) . . ?
C11 N2 C19 117.6(5) . . ?
C29 N3 C28 118.8(8) . . ?
C31 N4 C39 117.6(7) . . ?
O1 C1 O2 123.6(7) . . ?
O1 C1 C2 119.4(6) . . ?
O2 C1 C2 117.1(7) . . ?
C10 C2 C3 117.7(7) . . ?
C10 C2 C1 118.6(6) . . ?
C3 C2 C1 123.7(6) . . ?
C4 C3 C8 117.9(7) . . ?
C4 C3 C2 123.8(8) . . ?
C8 C3 C2 118.3(7) . . ?
C5 C4 C3 121.0(9) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.2(9) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 120.0(9) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 121.2(9) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
N1 C8 C3 122.2(7) . . ?
N1 C8 C7 118.0(7) . . ?
C3 C8 C7 119.8(8) . . ?
N1 C9 C10 121.8(7) . . ?
N1 C9 C11 116.8(6) . . ?
C10 C9 C11 121.4(6) . . ?
C2 C10 C9 121.2(7) . . ?
C2 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
N2 C11 C12 122.3(6) . . ?
N2 C11 C9 119.0(6) . . ?
C12 C11 C9 118.7(6) . . ?
C13 C12 C11 120.9(6) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.0(6) . . ?
C12 C13 C20 115.5(6) . . ?
C14 C13 C20 125.4(6) . . ?
C15 C14 C13 126.4(6) . . ?
C15 C14 C19 117.4(6) . . ?
C13 C14 C19 116.2(6) . . ?
C16 C15 C14 121.6(7) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 120.1(8) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 121.7(7) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 119.5(7) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
N2 C19 C18 116.5(6) . . ?
N2 C19 C14 123.8(6) . . ?
C18 C19 C14 119.7(7) . . ?
O3 C20 O4 123.5(7) . . ?
O3 C20 C13 118.1(7) . . ?
O4 C20 C13 118.4(7) . . ?
O6 C21 O5 123.3(8) . . ?
O6 C21 C22 118.6(8) . . ?
O5 C21 C22 117.9(8) . . ?
C30 C22 C23 118.2(8) . . ?
C30 C22 C21 117.5(7) . . ?
C23 C22 C21 124.3(8) . . ?
C28 C23 C24 117.2(8) . . ?
C28 C23 C22 117.2(8) . . ?
C24 C23 C22 125.5(8) . . ?
C25 C24 C23 120.2(9) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 121.7(9) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C27 C26 C25 120.0(9) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.7(10) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
N3 C28 C27 117.1(8) . . ?
N3 C28 C23 122.8(7) . . ?
C27 C28 C23 120.1(8) . . ?
N3 C29 C30 122.4(8) . . ?
N3 C29 C31 118.0(8) . . ?
C30 C29 C31 119.5(7) . . ?
C22 C30 C29 120.6(8) . . ?
C22 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
N4 C31 C32 122.5(7) . . ?
N4 C31 C29 118.2(8) . . ?
C32 C31 C29 119.3(7) . . ?
C33 C32 C31 121.1(7) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 117.9(8) . . ?
C32 C33 C40 118.5(7) . . ?
C34 C33 C40 123.5(7) . . ?
C39 C34 C33 117.5(8) . . ?
C39 C34 C35 118.1(7) . . ?
C33 C34 C35 124.3(8) . . ?
C36 C35 C34 120.5(9) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 120.7(9) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 121.7(9) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C37 C38 C39 119.3(9) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
N4 C39 C34 123.3(7) . . ?
N4 C39 C38 117.0(8) . . ?
C34 C39 C38 119.7(8) . . ?
O8 C40 O7 120.4(8) . . ?
O8 C40 C33 121.1(7) . . ?
O7 C40 C33 118.2(8) . . ?
O8 C40 Tb1 62.4(4) . 4_566 ?
O7 C40 Tb1 60.8(4) . 4_566 ?
C33 C40 Tb1 158.0(5) . 4_566 ?
H13A O13 H13B 126.3 . . ?
H14A O14 H14B 119.3 . . ?

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 Tb1 Tb2 O3 -9.8(2) 3_766 . . 3_766 ?
O1 Tb1 Tb2 O3 77.35(18) . . . 3_766 ?
O9 Tb1 Tb2 O3 178.10(18) 2_655 . . 3_766 ?
O6 Tb1 Tb2 O3 -93.13(19) 2_655 . . 3_766 ?
O9 Tb1 Tb2 O3 101.6(2) . . . 3_766 ?
O10 Tb1 Tb2 O3 -108.5(2) . . . 3_766 ?
O7 Tb1 Tb2 O3 -174.6(3) 4_665 . . 3_766 ?
O8 Tb1 Tb2 O3 -15.8(3) 4_665 . . 3_766 ?
C40 Tb1 Tb2 O3 -72.1(9) 4_665 . . 3_766 ?
Tb1 Tb1 Tb2 O3 141.74(14) 2_655 . . 3_766 ?
Tb2 Tb1 Tb2 O3 -146.74(14) 2_655 . . 3_766 ?
O4 Tb1 Tb2 O10 98.7(2) 3_766 . . . ?
O1 Tb1 Tb2 O10 -174.2(2) . . . . ?
O9 Tb1 Tb2 O10 -73.4(2) 2_655 . . . ?
O6 Tb1 Tb2 O10 15.3(2) 2_655 . . . ?
O9 Tb1 Tb2 O10 -149.9(2) . . . . ?
O7 Tb1 Tb2 O10 -66.1(4) 4_665 . . . ?
O8 Tb1 Tb2 O10 92.7(3) 4_665 . . . ?
C40 Tb1 Tb2 O10 36.3(9) 4_665 . . . ?
Tb1 Tb1 Tb2 O10 -109.80(17) 2_655 . . . ?
Tb2 Tb1 Tb2 O10 -38.28(17) 2_655 . . . ?
O4 Tb1 Tb2 O2 68.1(2) 3_766 . . 1_565 ?
O1 Tb1 Tb2 O2 155.24(18) . . . 1_565 ?
O9 Tb1 Tb2 O2 -104.00(18) 2_655 . . 1_565 ?
O6 Tb1 Tb2 O2 -15.24(19) 2_655 . . 1_565 ?
O9 Tb1 Tb2 O2 179.5(2) . . . 1_565 ?
O10 Tb1 Tb2 O2 -30.6(2) . . . 1_565 ?
O7 Tb1 Tb2 O2 -96.7(3) 4_665 . . 1_565 ?
O8 Tb1 Tb2 O2 62.1(3) 4_665 . . 1_565 ?
C40 Tb1 Tb2 O2 5.8(9) 4_665 . . 1_565 ?
Tb1 Tb1 Tb2 O2 -140.36(14) 2_655 . . 1_565 ?
Tb2 Tb1 Tb2 O2 -68.84(13) 2_655 . . 1_565 ?
O4 Tb1 Tb2 O10 171.38(18) 3_766 . . 2_655 ?
O1 Tb1 Tb2 O10 -101.50(17) . . . 2_655 ?
O9 Tb1 Tb2 O10 -0.75(16) 2_655 . . 2_655 ?
O6 Tb1 Tb2 O10 88.02(18) 2_655 . . 2_655 ?
O9 Tb1 Tb2 O10 -77.2(2) . . . 2_655 ?
O10 Tb1 Tb2 O10 72.7(2) . . . 2_655 ?
O7 Tb1 Tb2 O10 6.5(3) 4_665 . . 2_655 ?
O8 Tb1 Tb2 O10 165.4(3) 4_665 . . 2_655 ?
C40 Tb1 Tb2 O10 109.0(9) 4_665 . . 2_655 ?
Tb1 Tb1 Tb2 O10 -37.10(12) 2_655 . . 2_655 ?
Tb2 Tb1 Tb2 O10 34.41(12) 2_655 . . 2_655 ?
O4 Tb1 Tb2 O5 -113.8(2) 3_766 . . . ?
O1 Tb1 Tb2 O5 -26.7(2) . . . . ?
O9 Tb1 Tb2 O5 74.05(19) 2_655 . . . ?
O6 Tb1 Tb2 O5 162.8(2) 2_655 . . . ?
O9 Tb1 Tb2 O5 -2.4(2) . . . . ?
O10 Tb1 Tb2 O5 147.5(2) . . . . ?
O7 Tb1 Tb2 O5 81.3(4) 4_665 . . . ?
O8 Tb1 Tb2 O5 -119.8(3) 4_665 . . . ?
C40 Tb1 Tb2 O5 -176.2(9) 4_665 . . . ?
Tb1 Tb1 Tb2 O5 37.69(16) 2_655 . . . ?
Tb2 Tb1 Tb2 O5 109.21(16) 2_655 . . . ?
O4 Tb1 Tb2 O9 -111.4(2) 3_766 . . . ?
O1 Tb1 Tb2 O9 -24.3(2) . . . . ?
O9 Tb1 Tb2 O9 76.5(2) 2_655 . . . ?
O6 Tb1 Tb2 O9 165.3(2) 2_655 . . . ?
O10 Tb1 Tb2 O9 149.9(2) . . . . ?
O7 Tb1 Tb2 O9 83.8(4) 4_665 . . . ?
O8 Tb1 Tb2 O9 -117.4(3) 4_665 . . . ?
C40 Tb1 Tb2 O9 -173.7(9) 4_665 . . . ?
Tb1 Tb1 Tb2 O9 40.14(17) 2_655 . . . ?
Tb2 Tb1 Tb2 O9 111.66(17) 2_655 . . . ?
O4 Tb1 Tb2 O12 -20.1(3) 3_766 . . . ?
O1 Tb1 Tb2 O12 67.0(2) . . . . ?
O9 Tb1 Tb2 O12 167.7(2) 2_655 . . . ?
O6 Tb1 Tb2 O12 -103.5(3) 2_655 . . . ?
O9 Tb1 Tb2 O12 91.2(3) . . . . ?
O10 Tb1 Tb2 O12 -118.8(3) . . . . ?
O7 Tb1 Tb2 O12 175.0(4) 4_665 . . . ?
O8 Tb1 Tb2 O12 -26.1(3) 4_665 . . . ?
C40 Tb1 Tb2 O12 -82.5(9) 4_665 . . . ?
Tb1 Tb1 Tb2 O12 131.4(2) 2_655 . . . ?
Tb2 Tb1 Tb2 O12 -157.1(2) 2_655 . . . ?
O4 Tb1 Tb2 O11 145.4(3) 3_766 . . . ?
O1 Tb1 Tb2 O11 -127.4(3) . . . . ?
O9 Tb1 Tb2 O11 -26.7(3) 2_655 . . . ?
O6 Tb1 Tb2 O11 62.1(3) 2_655 . . . ?
O9 Tb1 Tb2 O11 -103.2(4) . . . . ?
O10 Tb1 Tb2 O11 46.8(4) . . . . ?
O7 Tb1 Tb2 O11 -19.4(5) 4_665 . . . ?
O8 Tb1 Tb2 O11 139.4(4) 4_665 . . . ?
C40 Tb1 Tb2 O11 83.1(10) 4_665 . . . ?
Tb1 Tb1 Tb2 O11 -63.0(3) 2_655 . . . ?
Tb2 Tb1 Tb2 O11 8.5(3) 2_655 . . . ?
O4 Tb1 Tb2 Tb1 -151.51(14) 3_766 . . 2_655 ?
O1 Tb1 Tb2 Tb1 -64.40(12) . . . 2_655 ?
O9 Tb1 Tb2 Tb1 36.36(11) 2_655 . . 2_655 ?
O6 Tb1 Tb2 Tb1 125.12(14) 2_655 . . 2_655 ?
O9 Tb1 Tb2 Tb1 -40.14(17) . . . 2_655 ?
O10 Tb1 Tb2 Tb1 109.80(17) . . . 2_655 ?
O7 Tb1 Tb2 Tb1 43.7(3) 4_665 . . 2_655 ?
O8 Tb1 Tb2 Tb1 -157.5(2) 4_665 . . 2_655 ?
C40 Tb1 Tb2 Tb1 146.1(9) 4_665 . . 2_655 ?
Tb2 Tb1 Tb2 Tb1 71.517(13) 2_655 . . 2_655 ?
O4 Tb1 Tb2 Tb2 136.97(14) 3_766 . . 2_655 ?
O1 Tb1 Tb2 Tb2 -135.92(12) . . . 2_655 ?
O9 Tb1 Tb2 Tb2 -35.16(11) 2_655 . . 2_655 ?
O6 Tb1 Tb2 Tb2 53.60(14) 2_655 . . 2_655 ?
O9 Tb1 Tb2 Tb2 -111.66(17) . . . 2_655 ?
O10 Tb1 Tb2 Tb2 38.28(17) . . . 2_655 ?
O7 Tb1 Tb2 Tb2 -27.9(3) 4_665 . . 2_655 ?
O8 Tb1 Tb2 Tb2 131.0(2) 4_665 . . 2_655 ?
C40 Tb1 Tb2 Tb2 74.6(9) 4_665 . . 2_655 ?
Tb1 Tb1 Tb2 Tb2 -71.517(13) 2_655 . . 2_655 ?
O4 Tb1 O1 C1 -42.8(11) 3_766 . . . ?
O9 Tb1 O1 C1 165.0(10) 2_655 . . . ?
O6 Tb1 O1 C1 49.3(12) 2_655 . . . ?
O9 Tb1 O1 C1 -128.4(11) . . . . ?
O10 Tb1 O1 C1 -118.9(10) . . . . ?
O7 Tb1 O1 C1 88.5(11) 4_665 . . . ?
O8 Tb1 O1 C1 34.2(10) 4_665 . . . ?
C40 Tb1 O1 C1 60.9(11) 4_665 . . . ?
Tb1 Tb1 O1 C1 -166.7(11) 2_655 . . . ?
Tb2 Tb1 O1 C1 -177.7(9) 2_655 . . . ?
Tb2 Tb1 O1 C1 -113.5(10) . . . . ?
O3 Tb2 O5 C21 -151.1(6) 3_766 . . . ?
O10 Tb2 O5 C21 -43.5(8) . . . . ?
O2 Tb2 O5 C21 100.9(7) 1_565 . . . ?
O10 Tb2 O5 C21 -6.4(7) 2_655 . . . ?
O9 Tb2 O5 C21 -77.5(7) . . . . ?
O12 Tb2 O5 C21 150.2(7) . . . . ?
O11 Tb2 O5 C21 70.1(7) . . . . ?
Tb1 Tb2 O5 C21 -41.5(6) 2_655 . . . ?
Tb1 Tb2 O5 C21 -76.0(7) . . . . ?
Tb2 Tb2 O5 C21 -8.2(7) 2_655 . . . ?
O4 Tb1 O9 Tb1 174.23(18) 3_766 . . 2_655 ?
O1 Tb1 O9 Tb1 -91.70(18) . . . 2_655 ?
O9 Tb1 O9 Tb1 19.0(2) 2_655 . . 2_655 ?
O6 Tb1 O9 Tb1 90.2(3) 2_655 . . 2_655 ?
O10 Tb1 O9 Tb1 94.54(17) . . . 2_655 ?
O7 Tb1 O9 Tb1 -34.0(3) 4_665 . . 2_655 ?
O8 Tb1 O9 Tb1 -122.8(3) 4_665 . . 2_655 ?
C40 Tb1 O9 Tb1 -70.2(5) 4_665 . . 2_655 ?
Tb2 Tb1 O9 Tb1 56.99(12) 2_655 . . 2_655 ?
Tb2 Tb1 O9 Tb1 112.6(2) . . . 2_655 ?
O4 Tb1 O9 Tb2 61.68(18) 3_766 . . . ?
O1 Tb1 O9 Tb2 155.7(2) . . . . ?
O9 Tb1 O9 Tb2 -93.56(13) 2_655 . . . ?
O6 Tb1 O9 Tb2 -22.3(3) 2_655 . . . ?
O10 Tb1 O9 Tb2 -18.02(15) . . . . ?
O7 Tb1 O9 Tb2 -146.57(19) 4_665 . . . ?
O8 Tb1 O9 Tb2 124.6(3) 4_665 . . . ?
C40 Tb1 O9 Tb2 177.3(4) 4_665 . . . ?
Tb1 Tb1 O9 Tb2 -112.6(2) 2_655 . . . ?
Tb2 Tb1 O9 Tb2 -55.57(12) 2_655 . . . ?
O3 Tb2 O9 Tb1 -178.7(2) 3_766 . . 2_655 ?
O10 Tb2 O9 Tb1 -92.7(2) . . . 2_655 ?
O2 Tb2 O9 Tb1 -111.9(2) 1_565 . . 2_655 ?
O10 Tb2 O9 Tb1 -20.29(17) 2_655 . . 2_655 ?
O5 Tb2 O9 Tb1 66.6(2) . . . 2_655 ?
O12 Tb2 O9 Tb1 127.8(2) . . . 2_655 ?
O11 Tb2 O9 Tb1 16.0(4) . . . 2_655 ?
Tb1 Tb2 O9 Tb1 -111.1(2) . . . 2_655 ?
Tb2 Tb2 O9 Tb1 -56.05(14) 2_655 . . 2_655 ?
O3 Tb2 O9 Tb1 -67.58(18) 3_766 . . . ?
O10 Tb2 O9 Tb1 18.43(15) . . . . ?
O2 Tb2 O9 Tb1 -0.7(3) 1_565 . . . ?
O10 Tb2 O9 Tb1 90.82(19) 2_655 . . . ?
O5 Tb2 O9 Tb1 177.8(2) . . . . ?
O12 Tb2 O9 Tb1 -121.1(2) . . . . ?
O11 Tb2 O9 Tb1 127.1(3) . . . . ?
Tb1 Tb2 O9 Tb1 111.1(2) 2_655 . . . ?
Tb2 Tb2 O9 Tb1 55.07(13) 2_655 . . . ?
O3 Tb2 O10 Tb2 176.7(2) 3_766 . . 2_655 ?
O2 Tb2 O10 Tb2 -97.5(2) 1_565 . . 2_655 ?
O10 Tb2 O10 Tb2 19.7(2) 2_655 . . 2_655 ?
O5 Tb2 O10 Tb2 60.1(4) . . . 2_655 ?
O9 Tb2 O10 Tb2 95.76(18) . . . 2_655 ?
O12 Tb2 O10 Tb2 -141.1(3) . . . 2_655 ?
O11 Tb2 O10 Tb2 -39.2(3) . . . 2_655 ?
Tb1 Tb2 O10 Tb2 58.25(14) 2_655 . . 2_655 ?
Tb1 Tb2 O10 Tb2 114.3(2) . . . 2_655 ?
O3 Tb2 O10 Tb1 62.40(18) 3_766 . . . ?
O2 Tb2 O10 Tb1 148.2(2) 1_565 . . . ?
O10 Tb2 O10 Tb1 -94.65(13) 2_655 . . . ?
O5 Tb2 O10 Tb1 -54.2(3) . . . . ?
O9 Tb2 O10 Tb1 -18.58(15) . . . . ?
O12 Tb2 O10 Tb1 104.5(3) . . . . ?
O11 Tb2 O10 Tb1 -153.52(19) . . . . ?
Tb1 Tb2 O10 Tb1 -56.09(13) 2_655 . . . ?
Tb2 Tb2 O10 Tb1 -114.3(2) 2_655 . . . ?
O4 Tb1 O10 Tb2 -71.8(2) 3_766 . . . ?
O1 Tb1 O10 Tb2 9.0(3) . . . . ?
O9 Tb1 O10 Tb2 96.61(19) 2_655 . . . ?
O6 Tb1 O10 Tb2 -164.2(2) 2_655 . . . ?
O9 Tb1 O10 Tb2 18.74(15) . . . . ?
O7 Tb1 O10 Tb2 151.67(17) 4_665 . . . ?
O8 Tb1 O10 Tb2 -132.2(2) 4_665 . . . ?
C40 Tb1 O10 Tb2 -170.7(2) 4_665 . . . ?
Tb1 Tb1 O10 Tb2 57.17(13) 2_655 . . . ?
Tb2 Tb1 O10 Tb2 116.7(2) 2_655 . . . ?
O4 Tb1 O10 Tb2 171.5(2) 3_766 . . 2_655 ?
O1 Tb1 O10 Tb2 -107.7(3) . . . 2_655 ?
O9 Tb1 O10 Tb2 -20.09(17) 2_655 . . 2_655 ?
O6 Tb1 O10 Tb2 79.1(2) 2_655 . . 2_655 ?
O9 Tb1 O10 Tb2 -97.95(19) . . . 2_655 ?
O7 Tb1 O10 Tb2 35.0(3) 4_665 . . 2_655 ?
O8 Tb1 O10 Tb2 111.1(2) 4_665 . . 2_655 ?
C40 Tb1 O10 Tb2 72.6(3) 4_665 . . 2_655 ?
Tb1 Tb1 O10 Tb2 -59.53(14) 2_655 . . 2_655 ?
Tb2 Tb1 O10 Tb2 -116.7(2) . . . 2_655 ?
Tb1 O1 C1 O2 -143.4(8) . . . . ?
Tb1 O1 C1 C2 36.7(14) . . . . ?
Tb2 O2 C1 O1 -106.6(13) 1_545 . . . ?
Tb2 O2 C1 C2 73.3(16) 1_545 . . . ?
O1 C1 C2 C10 57.8(9) . . . . ?
O2 C1 C2 C10 -122.2(8) . . . . ?
O1 C1 C2 C3 -121.8(8) . . . . ?
O2 C1 C2 C3 58.3(10) . . . . ?
C10 C2 C3 C4 -178.2(7) . . . . ?
C1 C2 C3 C4 1.3(11) . . . . ?
C10 C2 C3 C8 2.7(10) . . . . ?
C1 C2 C3 C8 -177.8(6) . . . . ?
C8 C3 C4 C5 -0.8(11) . . . . ?
C2 C3 C4 C5 -179.9(7) . . . . ?
C3 C4 C5 C6 -0.3(12) . . . . ?
C4 C5 C6 C7 0.6(13) . . . . ?
C5 C6 C7 C8 0.2(13) . . . . ?
C9 N1 C8 C3 0.4(10) . . . . ?
C9 N1 C8 C7 178.3(6) . . . . ?
C4 C3 C8 N1 179.4(6) . . . . ?
C2 C3 C8 N1 -1.4(11) . . . . ?
C4 C3 C8 C7 1.5(10) . . . . ?
C2 C3 C8 C7 -179.3(6) . . . . ?
C6 C7 C8 N1 -179.3(7) . . . . ?
C6 C7 C8 C3 -1.3(11) . . . . ?
C8 N1 C9 C10 -0.6(10) . . . . ?
C8 N1 C9 C11 -178.9(6) . . . . ?
C3 C2 C10 C9 -3.0(10) . . . . ?
C1 C2 C10 C9 177.4(6) . . . . ?
N1 C9 C10 C2 2.1(10) . . . . ?
C11 C9 C10 C2 -179.7(6) . . . . ?
C19 N2 C11 C12 -0.2(10) . . . . ?
C19 N2 C11 C9 -178.6(6) . . . . ?
N1 C9 C11 N2 179.8(6) . . . . ?
C10 C9 C11 N2 1.5(10) . . . . ?
N1 C9 C11 C12 1.2(9) . . . . ?
C10 C9 C11 C12 -177.1(6) . . . . ?
N2 C11 C12 C13 1.8(11) . . . . ?
C9 C11 C12 C13 -179.7(6) . . . . ?
C11 C12 C13 C14 0.0(10) . . . . ?
C11 C12 C13 C20 -179.7(6) . . . . ?
C12 C13 C14 C15 178.4(7) . . . . ?
C20 C13 C14 C15 -1.9(11) . . . . ?
C12 C13 C14 C19 -3.1(9) . . . . ?
C20 C13 C14 C19 176.6(6) . . . . ?
C13 C14 C15 C16 176.6(7) . . . . ?
C19 C14 C15 C16 -1.9(10) . . . . ?
C14 C15 C16 C17 0.0(12) . . . . ?
C15 C16 C17 C18 1.6(13) . . . . ?
C16 C17 C18 C19 -1.1(12) . . . . ?
C11 N2 C19 C18 177.9(6) . . . . ?
C11 N2 C19 C14 -3.3(10) . . . . ?
C17 C18 C19 N2 178.0(7) . . . . ?
C17 C18 C19 C14 -0.8(11) . . . . ?
C15 C14 C19 N2 -176.4(6) . . . . ?
C13 C14 C19 N2 4.9(10) . . . . ?
C15 C14 C19 C18 2.3(10) . . . . ?
C13 C14 C19 C18 -176.3(6) . . . . ?
Tb2 O3 C20 O4 15.1(12) 3_766 . . . ?
Tb2 O3 C20 C13 -165.5(4) 3_766 . . . ?
Tb1 O4 C20 O3 8.4(11) 3_766 . . . ?
Tb1 O4 C20 C13 -171.0(4) 3_766 . . . ?
C12 C13 C20 O3 6.6(9) . . . . ?
C14 C13 C20 O3 -173.1(6) . . . . ?
C12 C13 C20 O4 -173.9(6) . . . . ?
C14 C13 C20 O4 6.4(10) . . . . ?
Tb1 O6 C21 O5 13.5(14) 2_655 . . . ?
Tb1 O6 C21 C22 -161.5(5) 2_655 . . . ?
Tb2 O5 C21 O6 37.5(12) . . . . ?
Tb2 O5 C21 C22 -147.4(6) . . . . ?
O6 C21 C22 C30 174.2(8) . . . . ?
O5 C21 C22 C30 -1.1(12) . . . . ?
O6 C21 C22 C23 -4.6(12) . . . . ?
O5 C21 C22 C23 -179.9(8) . . . . ?
C30 C22 C23 C28 -0.3(11) . . . . ?
C21 C22 C23 C28 178.5(7) . . . . ?
C30 C22 C23 C24 178.1(8) . . . . ?
C21 C22 C23 C24 -3.1(13) . . . . ?
C28 C23 C24 C25 -3.4(13) . . . . ?
C22 C23 C24 C25 178.3(9) . . . . ?
C23 C24 C25 C26 1.7(15) . . . . ?
C24 C25 C26 C27 1.0(18) . . . . ?
C25 C26 C27 C28 -1.9(17) . . . . ?
C29 N3 C28 C27 179.7(8) . . . . ?
C29 N3 C28 C23 1.9(13) . . . . ?
C26 C27 C28 N3 -177.9(10) . . . . ?
C26 C27 C28 C23 0.0(15) . . . . ?
C24 C23 C28 N3 -179.7(8) . . . . ?
C22 C23 C28 N3 -1.1(12) . . . . ?
C24 C23 C28 C27 2.5(12) . . . . ?
C22 C23 C28 C27 -179.0(8) . . . . ?
C28 N3 C29 C30 -1.1(12) . . . . ?
C28 N3 C29 C31 -179.5(7) . . . . ?
C23 C22 C30 C29 1.0(12) . . . . ?
C21 C22 C30 C29 -177.9(7) . . . . ?
N3 C29 C30 C22 -0.3(13) . . . . ?
C31 C29 C30 C22 178.1(8) . . . . ?
C39 N4 C31 C32 1.7(11) . . . . ?
C39 N4 C31 C29 -176.9(7) . . . . ?
N3 C29 C31 N4 -159.0(7) . . . . ?
C30 C29 C31 N4 22.6(11) . . . . ?
N3 C29 C31 C32 22.4(11) . . . . ?
C30 C29 C31 C32 -156.0(7) . . . . ?
N4 C31 C32 C33 -2.8(12) . . . . ?
C29 C31 C32 C33 175.8(7) . . . . ?
C31 C32 C33 C34 1.3(11) . . . . ?
C31 C32 C33 C40 -175.3(7) . . . . ?
C32 C33 C34 C39 1.0(11) . . . . ?
C40 C33 C34 C39 177.4(7) . . . . ?
C32 C33 C34 C35 -179.6(8) . . . . ?
C40 C33 C34 C35 -3.2(13) . . . . ?
C39 C34 C35 C36 1.4(14) . . . . ?
C33 C34 C35 C36 -178.0(9) . . . . ?
C34 C35 C36 C37 -2.3(17) . . . . ?
C35 C36 C37 C38 1.9(19) . . . . ?
C36 C37 C38 C39 -0.5(17) . . . . ?
C31 N4 C39 C34 0.8(12) . . . . ?
C31 N4 C39 C38 179.4(7) . . . . ?
C33 C34 C39 N4 -2.1(12) . . . . ?
C35 C34 C39 N4 178.5(8) . . . . ?
C33 C34 C39 C38 179.3(8) . . . . ?
C35 C34 C39 C38 -0.1(12) . . . . ?
C37 C38 C39 N4 -179.0(9) . . . . ?
C37 C38 C39 C34 -0.3(14) . . . . ?
Tb1 O8 C40 O7 18.8(7) 4_566 . . . ?
Tb1 O8 C40 C33 -155.0(6) 4_566 . . . ?
Tb1 O7 C40 O8 -19.2(7) 4_566 . . . ?
Tb1 O7 C40 C33 154.8(6) 4_566 . . . ?
C32 C33 C40 O8 144.9(8) . . . . ?
C34 C33 C40 O8 -31.6(11) . . . . ?
C32 C33 C40 O7 -29.1(10) . . . . ?
C34 C33 C40 O7 154.5(7) . . . . ?
C32 C33 C40 Tb1 52.3(17) . . . 4_566 ?
C34 C33 C40 Tb1 -124.2(13) . . . 4_566 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.955
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.162

# Attachment '5.cif'

data_Yb
_database_code_depnum_ccdc_archive 'CCDC 651923'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H26 N4 O12 Yb2, 2(H2 O)'
_chemical_formula_sum            'C40 H30 N4 O14 Yb2'
_chemical_formula_weight         1136.76

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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   18.145(4)
_cell_length_b                   8.6821(17)
_cell_length_c                   23.527(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.47(3)
_cell_angle_gamma                90.00
_cell_volume                     3689.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    10517
_cell_measurement_theta_min      1.7390
_cell_measurement_theta_max      33.1404

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200
_exptl_absorpt_coefficient_mu    5.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_T_max  0.8214
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(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  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            23253
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7178
_reflns_number_gt                6772
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0414P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00398(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7178
_refine_ls_number_parameters     542
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.118
_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
Yb1 Yb 0.149390(9) 0.41166(2) 0.751202(7) 0.01469(9) Uani 1 1 d . . .
Yb2 Yb 0.240778(9) 0.71882(2) 0.670269(8) 0.01919(9) Uani 1 1 d . . .
O1 O 0.13111(17) 0.6413(4) 0.62297(14) 0.0264(7) Uani 1 1 d . . .
O2 O 0.07119(17) 0.4883(4) 0.67763(14) 0.0271(7) Uani 1 1 d . . .
O3 O -0.17002(17) 0.8177(4) 0.29134(14) 0.0265(7) Uani 1 1 d . . .
O4 O -0.1747(2) 1.0653(4) 0.31080(18) 0.0435(10) Uani 1 1 d . . .
O5 O 0.34161(19) 0.6413(5) 0.62262(16) 0.0392(9) Uani 1 1 d . . .
O6 O 0.42226(19) 0.5482(4) 0.69049(16) 0.0336(8) Uani 1 1 d . . .
O7 O 0.63302(17) 0.7523(4) 0.33066(14) 0.0268(7) Uani 1 1 d . . .
O8 O 0.53832(18) 0.7371(4) 0.26471(15) 0.0281(8) Uani 1 1 d . . .
O9 O 0.17948(15) 0.6756(3) 0.74921(12) 0.0171(6) Uani 1 1 d . . .
H9B H 0.1410 0.7315 0.7490 0.021 Uiso 1 1 d R . .
O10 O 0.25653(15) 0.4539(4) 0.80886(14) 0.0185(6) Uani 1 1 d . . .
H10A H 0.2605 0.3974 0.8385 0.022 Uiso 1 1 d R . .
O11 O 0.2245(2) 0.8268(6) 0.57777(17) 0.0543(13) Uani 1 1 d . . .
H11A H 0.2617 0.8825 0.5723 0.065 Uiso 1 1 d R . .
H11B H 0.1873 0.8119 0.5537 0.065 Uiso 1 1 d R . .
O12 O 0.3270(3) 0.9310(5) 0.6742(3) 0.0742(18) Uani 1 1 d . . .
H12B H 0.3371 0.9580 0.7088 0.089 Uiso 1 1 d R . .
H12C H 0.3446 0.9723 0.6456 0.089 Uiso 1 1 d R . .
O13 O -0.2572(3) 0.6646(10) 0.4357(3) 0.121(3) Uani 1 1 d . . .
H13A H -0.2952 0.6073 0.4282 0.145 Uiso 1 1 d R . .
H13B H -0.2461 0.6635 0.4716 0.145 Uiso 1 1 d R . .
O14 O 0.3237(4) 1.0096(9) 0.5358(3) 0.111(3) Uani 1 1 d . . .
H14A H 0.3686 1.0247 0.5296 0.133 Uiso 1 1 d R . .
H14B H 0.2966 1.0814 0.5208 0.133 Uiso 1 1 d R . .
N1 N -0.1086(2) 0.6094(4) 0.50244(16) 0.0206(8) Uani 1 1 d . . .
N2 N 0.0249(2) 0.8755(5) 0.45672(17) 0.0233(8) Uani 1 1 d . . .
N3 N 0.5778(2) 0.7053(6) 0.53189(19) 0.0364(11) Uani 1 1 d . . .
N4 N 0.4217(2) 0.8632(5) 0.44840(18) 0.0313(10) Uani 1 1 d . . .
C1 C -0.0468(2) 0.6893(5) 0.50239(19) 0.0196(9) Uani 1 1 d . . .
C2 C 0.0126(2) 0.6752(5) 0.5456(2) 0.0210(9) Uani 1 1 d . . .
H2A H 0.0555 0.7323 0.5431 0.025 Uiso 1 1 calc R . .
C3 C 0.0076(2) 0.5793(5) 0.59075(19) 0.0183(9) Uani 1 1 d . . .
C4 C -0.0599(2) 0.4917(5) 0.59365(19) 0.0198(9) Uani 1 1 d . . .
C5 C -0.1142(2) 0.5094(5) 0.5469(2) 0.0209(9) Uani 1 1 d . . .
C6 C -0.1798(3) 0.4177(6) 0.5442(2) 0.0322(12) Uani 1 1 d . . .
H6A H -0.2148 0.4247 0.5127 0.039 Uiso 1 1 calc R . .
C7 C -0.1909(3) 0.3200(7) 0.5877(3) 0.0382(13) Uani 1 1 d . . .
H7A H -0.2339 0.2610 0.5857 0.046 Uiso 1 1 calc R . .
C8 C -0.1392(3) 0.3062(6) 0.6354(2) 0.0345(12) Uani 1 1 d . . .
H8A H -0.1486 0.2403 0.6650 0.041 Uiso 1 1 calc R . .
C9 C -0.0741(3) 0.3902(6) 0.6388(2) 0.0274(11) Uani 1 1 d . . .
H9A H -0.0397 0.3802 0.6705 0.033 Uiso 1 1 calc R . .
C10 C 0.0746(2) 0.5665(5) 0.63410(19) 0.0190(9) Uani 1 1 d . . .
C11 C -0.0383(2) 0.7991(5) 0.45464(19) 0.0204(9) Uani 1 1 d . . .
C12 C -0.0946(2) 0.8134(5) 0.4092(2) 0.0228(10) Uani 1 1 d . . .
H12A H -0.1375 0.7549 0.4091 0.027 Uiso 1 1 calc R . .
C13 C -0.0860(2) 0.9134(5) 0.36549(19) 0.0200(9) Uani 1 1 d . . .
C14 C -0.0185(2) 0.9980(5) 0.3660(2) 0.0217(9) Uani 1 1 d . . .
C15 C 0.0359(2) 0.9736(5) 0.4126(2) 0.0226(10) Uani 1 1 d . . .
C16 C 0.1039(3) 1.0540(6) 0.4152(2) 0.0315(11) Uani 1 1 d . . .
H16A H 0.1394 1.0388 0.4459 0.038 Uiso 1 1 calc R . .
C17 C 0.1175(3) 1.1535(6) 0.3728(3) 0.0373(13) Uani 1 1 d . . .
H17A H 0.1621 1.2068 0.3748 0.045 Uiso 1 1 calc R . .
C18 C 0.0642(3) 1.1763(7) 0.3260(2) 0.0382(13) Uani 1 1 d . . .
H18A H 0.0741 1.2452 0.2975 0.046 Uiso 1 1 calc R . .
C19 C -0.0010(3) 1.0999(6) 0.3219(2) 0.0317(12) Uani 1 1 d . . .
H19A H -0.0347 1.1141 0.2899 0.038 Uiso 1 1 calc R . .
C20 C -0.1476(3) 0.9333(5) 0.31905(19) 0.0207(9) Uani 1 1 d . . .
C21 C 0.5074(3) 0.7316(6) 0.5168(2) 0.0308(11) Uani 1 1 d . . .
C22 C 0.4516(3) 0.7023(6) 0.5539(2) 0.0303(11) Uani 1 1 d . . .
H22A H 0.4023 0.7227 0.5418 0.036 Uiso 1 1 calc R . .
C23 C 0.4697(3) 0.6456(6) 0.6064(2) 0.0262(10) Uani 1 1 d . . .
C24 C 0.5464(3) 0.6168(6) 0.6255(2) 0.0289(11) Uani 1 1 d . . .
C25 C 0.5980(3) 0.6476(7) 0.5847(2) 0.0363(13) Uani 1 1 d . . .
C26 C 0.6741(3) 0.6204(9) 0.5988(3) 0.0528(18) Uani 1 1 d . . .
H26A H 0.7077 0.6400 0.5723 0.063 Uiso 1 1 calc R . .
C27 C 0.6981(3) 0.5651(9) 0.6517(3) 0.0553(18) Uani 1 1 d . . .
H27A H 0.7484 0.5480 0.6612 0.066 Uiso 1 1 calc R . .
C28 C 0.6480(3) 0.5342(8) 0.6915(3) 0.0512(16) Uani 1 1 d . . .
H28A H 0.6652 0.4953 0.7271 0.061 Uiso 1 1 calc R . .
C29 C 0.5741(3) 0.5600(7) 0.6791(3) 0.0405(14) Uani 1 1 d . . .
H29A H 0.5417 0.5397 0.7066 0.049 Uiso 1 1 calc R . .
C30 C 0.4070(3) 0.6081(5) 0.6432(2) 0.0243(10) Uani 1 1 d . . .
C31 C 0.4868(3) 0.7905(6) 0.4583(2) 0.0299(11) Uani 1 1 d . . .
C32 C 0.5344(3) 0.7657(6) 0.4148(2) 0.0266(11) Uani 1 1 d . . .
H32A H 0.5802 0.7195 0.4238 0.032 Uiso 1 1 calc R . .
C33 C 0.5138(2) 0.8088(5) 0.3598(2) 0.0230(10) Uani 1 1 d . . .
C34 C 0.4437(3) 0.8816(6) 0.3475(2) 0.0275(11) Uani 1 1 d . . .
C35 C 0.4009(3) 0.9083(6) 0.3944(2) 0.0307(12) Uani 1 1 d . . .
C36 C 0.3317(3) 0.9835(7) 0.3846(3) 0.0428(14) Uani 1 1 d . . .
H36A H 0.3035 1.0018 0.4148 0.051 Uiso 1 1 calc R . .
C37 C 0.3065(3) 1.0290(10) 0.3309(3) 0.063(2) Uani 1 1 d . . .
H37A H 0.2612 1.0793 0.3249 0.075 Uiso 1 1 calc R . .
C38 C 0.3483(4) 1.0008(10) 0.2842(3) 0.066(2) Uani 1 1 d U . .
H38A H 0.3297 1.0304 0.2476 0.079 Uiso 1 1 calc R . .
C39 C 0.4150(3) 0.9311(8) 0.2926(3) 0.0475(16) Uani 1 1 d . . .
H39A H 0.4425 0.9155 0.2617 0.057 Uiso 1 1 calc R . .
C40 C 0.5637(3) 0.7672(5) 0.3150(2) 0.0243(10) 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
Yb1 O2 2.233(3) . ?
Yb1 O3 2.276(3) 3_566 ?
Yb1 O10 2.291(3) . ?
Yb1 O6 2.306(3) 2_556 ?
Yb1 O10 2.346(3) 2_556 ?
Yb1 O9 2.357(3) . ?
Yb1 O7 2.391(3) 4_566 ?
Yb1 O8 2.440(3) 4_566 ?
Yb1 C40 2.744(4) 4_566 ?
Yb1 Yb1 3.6570(8) 2_556 ?
Yb1 Yb2 3.7140(7) 2_556 ?
Yb1 Yb2 3.7536(7) . ?
Yb1 H10A 2.7403 . ?
Yb2 O9 2.285(3) . ?
Yb2 O1 2.287(3) . ?
Yb2 O4 2.291(4) 3_576 ?
Yb2 O9 2.302(3) 2_556 ?
Yb2 O5 2.334(4) . ?
Yb2 O10 2.352(3) 2_556 ?
Yb2 O11 2.362(4) . ?
Yb2 O12 2.413(4) . ?
Yb2 Yb1 3.7141(7) 2_556 ?
Yb2 Yb2 3.7345(9) 2_556 ?
Yb2 H9B 2.7124 . ?
O1 C10 1.261(5) . ?
O2 C10 1.235(6) . ?
O3 C20 1.244(5) . ?
O3 Yb1 2.276(3) 3_566 ?
O4 C20 1.255(5) . ?
O4 Yb2 2.291(4) 3_576 ?
O5 C30 1.272(6) . ?
O6 C30 1.236(6) . ?
O6 Yb1 2.306(3) 2_556 ?
O7 C40 1.283(6) . ?
O7 Yb1 2.391(3) 4_665 ?
O8 C40 1.256(6) . ?
O8 Yb1 2.440(3) 4_665 ?
O9 Yb2 2.302(3) 2_556 ?
O9 H9B 0.8497 . ?
O10 Yb1 2.346(3) 2_556 ?
O10 Yb2 2.352(3) 2_556 ?
O10 H10A 0.8500 . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8499 . ?
O12 H12B 0.8500 . ?
O12 H12C 0.8500 . ?
O13 H13A 0.8549 . ?
O13 H13B 0.8500 . ?
O14 H14A 0.8499 . ?
O14 H14B 0.8499 . ?
N1 C1 1.319(6) . ?
N1 C5 1.370(6) . ?
N2 C11 1.322(6) . ?
N2 C15 1.373(6) . ?
N3 C21 1.313(7) . ?
N3 C25 1.356(7) . ?
N4 C31 1.341(7) . ?
N4 C35 1.349(7) . ?
C1 C2 1.414(6) . ?
C1 C11 1.492(6) . ?
C2 C3 1.360(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.448(6) . ?
C3 C10 1.515(6) . ?
C4 C5 1.414(6) . ?
C4 C9 1.422(6) . ?
C5 C6 1.428(6) . ?
C6 C7 1.360(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.397(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.383(7) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C11 C12 1.411(6) . ?
C12 C13 1.367(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.427(6) . ?
C13 C20 1.496(7) . ?
C14 C15 1.418(7) . ?
C14 C19 1.423(7) . ?
C15 C16 1.415(6) . ?
C16 C17 1.358(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.408(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.352(8) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C21 C22 1.423(6) . ?
C21 C31 1.481(7) . ?
C22 C23 1.341(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.443(7) . ?
C23 C30 1.527(6) . ?
C24 C29 1.403(8) . ?
C24 C25 1.429(7) . ?
C25 C26 1.409(8) . ?
C26 C27 1.367(9) . ?
C26 H26A 0.9300 . ?
C27 C28 1.392(9) . ?
C27 H27A 0.9300 . ?
C28 C29 1.363(8) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C31 C32 1.417(7) . ?
C32 C33 1.364(7) . ?
C32 H32A 0.9300 . ?
C33 C34 1.425(6) . ?
C33 C40 1.497(6) . ?
C34 C39 1.413(8) . ?
C34 C35 1.427(7) . ?
C35 C36 1.414(7) . ?
C36 C37 1.360(9) . ?
C36 H36A 0.9300 . ?
C37 C38 1.414(9) . ?
C37 H37A 0.9300 . ?
C38 C39 1.351(8) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 Yb1 2.744(4) 4_665 ?

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
O2 Yb1 O3 92.24(13) . 3_566 ?
O2 Yb1 O10 148.42(12) . . ?
O3 Yb1 O10 103.56(11) 3_566 . ?
O2 Yb1 O6 87.44(13) . 2_556 ?
O3 Yb1 O6 146.84(12) 3_566 2_556 ?
O10 Yb1 O6 93.45(12) . 2_556 ?
O2 Yb1 O10 86.08(11) . 2_556 ?
O3 Yb1 O10 73.27(12) 3_566 2_556 ?
O10 Yb1 O10 72.94(13) . 2_556 ?
O6 Yb1 O10 139.63(12) 2_556 2_556 ?
O2 Yb1 O9 79.98(11) . . ?
O3 Yb1 O9 142.54(11) 3_566 . ?
O10 Yb1 O9 70.81(11) . . ?
O6 Yb1 O9 69.93(12) 2_556 . ?
O10 Yb1 O9 69.70(10) 2_556 . ?
O2 Yb1 O7 131.81(11) . 4_566 ?
O3 Yb1 O7 82.00(12) 3_566 4_566 ?
O10 Yb1 O7 78.11(11) . 4_566 ?
O6 Yb1 O7 73.84(13) 2_556 4_566 ?
O10 Yb1 O7 135.70(11) 2_556 4_566 ?
O9 Yb1 O7 129.84(11) . 4_566 ?
O2 Yb1 O8 77.70(12) . 4_566 ?
O3 Yb1 O8 76.52(12) 3_566 4_566 ?
O10 Yb1 O8 132.24(12) . 4_566 ?
O6 Yb1 O8 71.03(13) 2_556 4_566 ?
O10 Yb1 O8 144.95(11) 2_556 4_566 ?
O9 Yb1 O8 135.47(11) . 4_566 ?
O7 Yb1 O8 54.35(11) 4_566 4_566 ?
O2 Yb1 C40 103.99(14) . 4_566 ?
O3 Yb1 C40 82.59(13) 3_566 4_566 ?
O10 Yb1 C40 105.04(13) . 4_566 ?
O6 Yb1 C40 65.44(14) 2_556 4_566 ?
O10 Yb1 C40 154.25(13) 2_556 4_566 ?
O9 Yb1 C40 134.87(12) . 4_566 ?
O7 Yb1 C40 27.85(13) 4_566 4_566 ?
O8 Yb1 C40 27.25(13) 4_566 4_566 ?
O2 Yb1 Yb1 123.35(8) . 2_556 ?
O3 Yb1 Yb1 77.69(8) 3_566 2_556 ?
O10 Yb1 Yb1 38.49(7) . 2_556 ?
O6 Yb1 Yb1 129.02(9) 2_556 2_556 ?
O10 Yb1 Yb1 37.43(8) 2_556 2_556 ?
O9 Yb1 Yb1 76.48(7) . 2_556 ?
O7 Yb1 Yb1 102.17(8) 4_566 2_556 ?
O8 Yb1 Yb1 147.18(9) 4_566 2_556 ?
C40 Yb1 Yb1 128.83(10) 4_566 2_556 ?
O2 Yb1 Yb2 116.28(9) . 2_556 ?
O3 Yb1 Yb2 138.08(8) 3_566 2_556 ?
O10 Yb1 Yb2 37.44(8) . 2_556 ?
O6 Yb1 Yb2 68.97(9) 2_556 2_556 ?
O10 Yb1 Yb2 78.51(8) 2_556 2_556 ?
O9 Yb1 Yb2 36.63(7) . 2_556 ?
O7 Yb1 Yb2 98.01(9) 4_566 2_556 ?
O8 Yb1 Yb2 136.55(8) 4_566 2_556 ?
C40 Yb1 Yb2 116.06(11) 4_566 2_556 ?
Yb1 Yb1 Yb2 61.220(15) 2_556 2_556 ?
O2 Yb1 Yb2 70.96(8) . . ?
O3 Yb1 Yb2 107.42(9) 3_566 . ?
O10 Yb1 Yb2 78.22(8) . . ?
O6 Yb1 Yb2 103.77(10) 2_556 . ?
O10 Yb1 Yb2 37.02(8) 2_556 . ?
O9 Yb1 Yb2 35.40(7) . . ?
O7 Yb1 Yb2 156.00(8) 4_566 . ?
O8 Yb1 Yb2 148.48(9) 4_566 . ?
C40 Yb1 Yb2 168.67(10) 4_566 . ?
Yb1 Yb1 Yb2 60.141(15) 2_556 . ?
Yb2 Yb1 Yb2 60.010(14) 2_556 . ?
O2 Yb1 H10A 164.2 . . ?
O3 Yb1 H10A 98.6 3_566 . ?
O10 Yb1 H10A 16.6 . . ?
O6 Yb1 H10A 89.6 2_556 . ?
O10 Yb1 H10A 86.2 2_556 . ?
O9 Yb1 H10A 84.5 . . ?
O7 Yb1 H10A 61.6 4_566 . ?
O8 Yb1 H10A 115.9 4_566 . ?
C40 Yb1 H10A 88.8 4_566 . ?
Yb1 Yb1 H10A 49.3 2_556 . ?
Yb2 Yb1 H10A 48.6 2_556 . ?
Yb2 Yb1 H10A 94.8 . . ?
O9 Yb2 O1 83.03(11) . . ?
O9 Yb2 O4 70.86(14) . 3_576 ?
O1 Yb2 O4 83.60(13) . 3_576 ?
O9 Yb2 O9 67.72(11) . 2_556 ?
O1 Yb2 O9 143.31(11) . 2_556 ?
O4 Yb2 O9 105.82(13) 3_576 2_556 ?
O9 Yb2 O5 143.87(12) . . ?
O1 Yb2 O5 111.53(14) . . ?
O4 Yb2 O5 141.04(16) 3_576 . ?
O9 Yb2 O5 83.59(12) 2_556 . ?
O9 Yb2 O10 70.83(11) . 2_556 ?
O1 Yb2 O10 79.24(12) . 2_556 ?
O4 Yb2 O10 139.51(13) 3_576 2_556 ?
O9 Yb2 O10 70.72(11) 2_556 2_556 ?
O5 Yb2 O10 79.44(13) . 2_556 ?
O9 Yb2 O11 141.84(13) . . ?
O1 Yb2 O11 69.03(13) . . ?
O4 Yb2 O11 80.38(16) 3_576 . ?
O9 Yb2 O11 146.75(12) 2_556 . ?
O5 Yb2 O11 72.94(15) . . ?
O10 Yb2 O11 125.37(15) 2_556 . ?
O9 Yb2 O12 117.29(18) . . ?
O1 Yb2 O12 140.75(15) . . ?
O4 Yb2 O12 73.57(18) 3_576 . ?
O9 Yb2 O12 74.85(15) 2_556 . ?
O5 Yb2 O12 72.74(19) . . ?
O10 Yb2 O12 137.59(13) 2_556 . ?
O11 Yb2 O12 75.86(17) . . ?
O9 Yb2 Yb1 75.96(7) . 2_556 ?
O1 Yb2 Yb1 115.56(9) . 2_556 ?
O4 Yb2 Yb1 139.15(10) 3_576 2_556 ?
O9 Yb2 Yb1 37.66(7) 2_556 2_556 ?
O5 Yb2 Yb1 67.91(10) . 2_556 ?
O10 Yb2 Yb1 36.32(7) 2_556 2_556 ?
O11 Yb2 Yb1 139.22(12) . 2_556 ?
O12 Yb2 Yb1 102.36(11) . 2_556 ?
O9 Yb2 Yb2 35.65(7) . 2_556 ?
O1 Yb2 Yb2 118.64(8) . 2_556 ?
O4 Yb2 Yb2 78.64(10) 3_576 2_556 ?
O9 Yb2 Yb2 35.35(7) 2_556 2_556 ?
O5 Yb2 Yb2 118.90(10) . 2_556 ?
O10 Yb2 Yb2 78.01(8) 2_556 2_556 ?
O11 Yb2 Yb2 156.48(13) . 2_556 ?
O12 Yb2 Yb2 88.05(15) . 2_556 ?
Yb1 Yb2 Yb2 60.520(16) 2_556 2_556 ?
O9 Yb2 Yb1 36.70(8) . . ?
O1 Yb2 Yb1 68.39(9) . . ?
O4 Yb2 Yb1 102.59(12) 3_576 . ?
O9 Yb2 Yb1 74.94(7) 2_556 . ?
O5 Yb2 Yb1 116.32(11) . . ?
O10 Yb2 Yb1 36.92(7) 2_556 . ?
O11 Yb2 Yb1 136.63(10) . . ?
O12 Yb2 Yb1 147.06(14) . . ?
Yb1 Yb2 Yb1 58.639(13) 2_556 . ?
Yb2 Yb2 Yb1 59.469(14) 2_556 . ?
O9 Yb2 H9B 17.0 . . ?
O1 Yb2 H9B 74.8 . . ?
O4 Yb2 H9B 55.8 3_576 . ?
O9 Yb2 H9B 81.5 2_556 . ?
O5 Yb2 H9B 160.8 . . ?
O10 Yb2 H9B 84.2 2_556 . ?
O11 Yb2 H9B 125.5 . . ?
O12 Yb2 H9B 114.5 . . ?
Yb1 Yb2 H9B 92.9 2_556 . ?
Yb2 Yb2 H9B 46.8 2_556 . ?
Yb1 Yb2 H9B 47.7 . . ?
C10 O1 Yb2 137.5(3) . . ?
C10 O2 Yb1 136.7(3) . . ?
C20 O3 Yb1 151.3(3) . 3_566 ?
C20 O4 Yb2 157.2(4) . 3_576 ?
C30 O5 Yb2 128.9(3) . . ?
C30 O6 Yb1 131.5(3) . 2_556 ?
C40 O7 Yb1 91.6(3) . 4_665 ?
C40 O8 Yb1 90.0(3) . 4_665 ?
Yb2 O9 Yb2 109.00(11) . 2_556 ?
Yb2 O9 Yb1 107.90(12) . . ?
Yb2 O9 Yb1 105.71(12) 2_556 . ?
Yb2 O9 H9B 111.3 . . ?
Yb2 O9 H9B 111.3 2_556 . ?
Yb1 O9 H9B 111.3 . . ?
Yb1 O10 Yb1 104.09(12) . 2_556 ?
Yb1 O10 Yb2 106.23(12) . 2_556 ?
Yb1 O10 Yb2 106.06(11) 2_556 2_556 ?
Yb1 O10 H10A 113.2 . . ?
Yb1 O10 H10A 113.2 2_556 . ?
Yb2 O10 H10A 113.2 2_556 . ?
Yb2 O11 H11A 109.6 . . ?
Yb2 O11 H11B 125.2 . . ?
H11A O11 H11B 125.2 . . ?
Yb2 O12 H12B 109.1 . . ?
Yb2 O12 H12C 125.7 . . ?
H12B O12 H12C 125.3 . . ?
H13A O13 H13B 107.8 . . ?
H14A O14 H14B 110.0 . . ?
C1 N1 C5 117.3(4) . . ?
C11 N2 C15 118.2(4) . . ?
C21 N3 C25 118.9(4) . . ?
C31 N4 C35 117.6(4) . . ?
N1 C1 C2 122.9(4) . . ?
N1 C1 C11 119.0(4) . . ?
C2 C1 C11 118.1(4) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 118.6(4) . . ?
C2 C3 C10 117.5(4) . . ?
C4 C3 C10 123.9(4) . . ?
C5 C4 C9 119.1(4) . . ?
C5 C4 C3 115.8(4) . . ?
C9 C4 C3 125.1(4) . . ?
N1 C5 C4 124.5(4) . . ?
N1 C5 C6 116.2(4) . . ?
C4 C5 C6 119.3(4) . . ?
C7 C6 C5 119.8(5) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C6 C7 C8 121.4(5) . . ?
C6 C7 H7A 119.3 . . ?
C8 C7 H7A 119.3 . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C4 119.9(5) . . ?
C8 C9 H9A 120.0 . . ?
C4 C9 H9A 120.0 . . ?
O2 C10 O1 124.1(4) . . ?
O2 C10 C3 119.8(4) . . ?
O1 C10 C3 116.0(4) . . ?
N2 C11 C12 123.1(4) . . ?
N2 C11 C1 116.4(4) . . ?
C12 C11 C1 120.5(4) . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C14 118.6(4) . . ?
C12 C13 C20 119.5(4) . . ?
C14 C13 C20 121.8(4) . . ?
C15 C14 C19 118.0(4) . . ?
C15 C14 C13 117.6(4) . . ?
C19 C14 C13 124.3(5) . . ?
N2 C15 C16 117.6(4) . . ?
N2 C15 C14 122.4(4) . . ?
C16 C15 C14 120.0(4) . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.2(5) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C19 C18 C17 121.2(5) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C18 C19 C14 120.4(5) . . ?
C18 C19 H19A 119.8 . . ?
C14 C19 H19A 119.8 . . ?
O3 C20 O4 123.5(5) . . ?
O3 C20 C13 118.3(4) . . ?
O4 C20 C13 118.3(4) . . ?
N3 C21 C22 122.2(5) . . ?
N3 C21 C31 117.7(4) . . ?
C22 C21 C31 120.1(5) . . ?
C23 C22 C21 120.4(5) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C22 C23 C24 119.6(4) . . ?
C22 C23 C30 118.0(4) . . ?
C24 C23 C30 122.3(4) . . ?
C29 C24 C25 118.0(5) . . ?
C29 C24 C23 126.4(5) . . ?
C25 C24 C23 115.6(5) . . ?
N3 C25 C26 116.8(5) . . ?
N3 C25 C24 123.2(5) . . ?
C26 C25 C24 120.0(5) . . ?
C27 C26 C25 119.7(6) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C26 C27 C28 120.5(6) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C29 C28 C27 121.2(6) . . ?
C29 C28 H28A 119.4 . . ?
C27 C28 H28A 119.4 . . ?
C28 C29 C24 120.7(5) . . ?
C28 C29 H29A 119.6 . . ?
C24 C29 H29A 119.6 . . ?
O6 C30 O5 124.0(4) . . ?
O6 C30 C23 119.0(4) . . ?
O5 C30 C23 117.0(4) . . ?
N4 C31 C32 122.2(5) . . ?
N4 C31 C21 117.6(4) . . ?
C32 C31 C21 120.1(5) . . ?
C33 C32 C31 120.9(5) . . ?
C33 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
C32 C33 C34 118.2(4) . . ?
C32 C33 C40 118.1(4) . . ?
C34 C33 C40 123.5(4) . . ?
C39 C34 C33 124.4(4) . . ?
C39 C34 C35 118.4(5) . . ?
C33 C34 C35 117.2(5) . . ?
N4 C35 C36 116.9(5) . . ?
N4 C35 C34 123.8(5) . . ?
C36 C35 C34 119.3(5) . . ?
C37 C36 C35 120.0(5) . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C36 C37 C38 120.9(6) . . ?
C36 C37 H37A 119.5 . . ?
C38 C37 H37A 119.5 . . ?
C39 C38 C37 120.2(6) . . ?
C39 C38 H38A 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C38 C39 C34 121.2(6) . . ?
C38 C39 H39A 119.4 . . ?
C34 C39 H39A 119.4 . . ?
O8 C40 O7 120.7(4) . . ?
O8 C40 C33 121.4(4) . . ?
O7 C40 C33 117.7(4) . . ?
O8 C40 Yb1 62.8(2) . 4_665 ?
O7 C40 Yb1 60.6(2) . 4_665 ?
C33 C40 Yb1 159.0(3) . 4_665 ?

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
O2 Yb1 Yb2 O9 99.67(15) . . . . ?
O3 Yb1 Yb2 O9 -174.06(14) 3_566 . . . ?
O10 Yb1 Yb2 O9 -73.37(14) . . . . ?
O6 Yb1 Yb2 O9 17.33(15) 2_556 . . . ?
O10 Yb1 Yb2 O9 -150.60(18) 2_556 . . . ?
O7 Yb1 Yb2 O9 -63.8(2) 4_566 . . . ?
O8 Yb1 Yb2 O9 93.4(2) 4_566 . . . ?
C40 Yb1 Yb2 O9 34.6(6) 4_566 . . . ?
Yb1 Yb1 Yb2 O9 -110.03(12) 2_556 . . . ?
Yb2 Yb1 Yb2 O9 -38.06(12) 2_556 . . . ?
O2 Yb1 Yb2 O1 -8.60(14) . . . . ?
O3 Yb1 Yb2 O1 77.67(13) 3_566 . . . ?
O10 Yb1 Yb2 O1 178.37(12) . . . . ?
O6 Yb1 Yb2 O1 -90.94(14) 2_556 . . . ?
O10 Yb1 Yb2 O1 101.14(16) 2_556 . . . ?
O9 Yb1 Yb2 O1 -108.26(15) . . . . ?
O7 Yb1 Yb2 O1 -172.1(2) 4_566 . . . ?
O8 Yb1 Yb2 O1 -14.86(18) 4_566 . . . ?
C40 Yb1 Yb2 O1 -73.7(6) 4_566 . . . ?
Yb1 Yb1 Yb2 O1 141.71(9) 2_556 . . . ?
Yb2 Yb1 Yb2 O1 -146.33(9) 2_556 . . . ?
O2 Yb1 Yb2 O4 69.20(14) . . . 3_576 ?
O3 Yb1 Yb2 O4 155.47(14) 3_566 . . 3_576 ?
O10 Yb1 Yb2 O4 -103.83(13) . . . 3_576 ?
O6 Yb1 Yb2 O4 -13.14(14) 2_556 . . 3_576 ?
O10 Yb1 Yb2 O4 178.94(16) 2_556 . . 3_576 ?
O9 Yb1 Yb2 O4 -30.46(15) . . . 3_576 ?
O7 Yb1 Yb2 O4 -94.3(2) 4_566 . . 3_576 ?
O8 Yb1 Yb2 O4 62.94(19) 4_566 . . 3_576 ?
C40 Yb1 Yb2 O4 4.1(6) 4_566 . . 3_576 ?
Yb1 Yb1 Yb2 O4 -140.49(10) 2_556 . . 3_576 ?
Yb2 Yb1 Yb2 O4 -68.53(10) 2_556 . . 3_576 ?
O2 Yb1 Yb2 O9 172.45(12) . . . 2_556 ?
O3 Yb1 Yb2 O9 -101.28(11) 3_566 . . 2_556 ?
O10 Yb1 Yb2 O9 -0.58(11) . . . 2_556 ?
O6 Yb1 Yb2 O9 90.11(12) 2_556 . . 2_556 ?
O10 Yb1 Yb2 O9 -77.81(15) 2_556 . . 2_556 ?
O9 Yb1 Yb2 O9 72.79(13) . . . 2_556 ?
O7 Yb1 Yb2 O9 9.0(2) 4_566 . . 2_556 ?
O8 Yb1 Yb2 O9 166.19(18) 4_566 . . 2_556 ?
C40 Yb1 Yb2 O9 107.3(6) 4_566 . . 2_556 ?
Yb1 Yb1 Yb2 O9 -37.24(7) 2_556 . . 2_556 ?
Yb2 Yb1 Yb2 O9 34.72(7) 2_556 . . 2_556 ?
O2 Yb1 Yb2 O5 -112.74(15) . . . . ?
O3 Yb1 Yb2 O5 -26.47(14) 3_566 . . . ?
O10 Yb1 Yb2 O5 74.22(13) . . . . ?
O6 Yb1 Yb2 O5 164.92(15) 2_556 . . . ?
O10 Yb1 Yb2 O5 -3.01(16) 2_556 . . . ?
O9 Yb1 Yb2 O5 147.59(16) . . . . ?
O7 Yb1 Yb2 O5 83.8(2) 4_566 . . . ?
O8 Yb1 Yb2 O5 -119.01(19) 4_566 . . . ?
C40 Yb1 Yb2 O5 -177.9(6) 4_566 . . . ?
Yb1 Yb1 Yb2 O5 37.56(11) 2_556 . . . ?
Yb2 Yb1 Yb2 O5 109.53(11) 2_556 . . . ?
O2 Yb1 Yb2 O10 -109.73(16) . . . 2_556 ?
O3 Yb1 Yb2 O10 -23.46(16) 3_566 . . 2_556 ?
O10 Yb1 Yb2 O10 77.23(15) . . . 2_556 ?
O6 Yb1 Yb2 O10 167.93(16) 2_556 . . 2_556 ?
O9 Yb1 Yb2 O10 150.60(18) . . . 2_556 ?
O7 Yb1 Yb2 O10 86.8(2) 4_566 . . 2_556 ?
O8 Yb1 Yb2 O10 -116.0(2) 4_566 . . 2_556 ?
C40 Yb1 Yb2 O10 -174.8(6) 4_566 . . 2_556 ?
Yb1 Yb1 Yb2 O10 40.57(13) 2_556 . . 2_556 ?
Yb2 Yb1 Yb2 O10 112.54(13) 2_556 . . 2_556 ?
O2 Yb1 Yb2 O11 -20.1(2) . . . . ?
O3 Yb1 Yb2 O11 66.2(2) 3_566 . . . ?
O10 Yb1 Yb2 O11 166.90(19) . . . . ?
O6 Yb1 Yb2 O11 -102.4(2) 2_556 . . . ?
O10 Yb1 Yb2 O11 89.7(2) 2_556 . . . ?
O9 Yb1 Yb2 O11 -119.7(2) . . . . ?
O7 Yb1 Yb2 O11 176.5(3) 4_566 . . . ?
O8 Yb1 Yb2 O11 -26.3(2) 4_566 . . . ?
C40 Yb1 Yb2 O11 -85.2(6) 4_566 . . . ?
Yb1 Yb1 Yb2 O11 130.25(18) 2_556 . . . ?
Yb2 Yb1 Yb2 O11 -157.79(18) 2_556 . . . ?
O2 Yb1 Yb2 O12 148.4(3) . . . . ?
O3 Yb1 Yb2 O12 -125.4(3) 3_566 . . . ?
O10 Yb1 Yb2 O12 -24.7(3) . . . . ?
O6 Yb1 Yb2 O12 66.0(3) 2_556 . . . ?
O10 Yb1 Yb2 O12 -101.9(3) 2_556 . . . ?
O9 Yb1 Yb2 O12 48.7(3) . . . . ?
O7 Yb1 Yb2 O12 -15.1(3) 4_566 . . . ?
O8 Yb1 Yb2 O12 142.1(3) 4_566 . . . ?
C40 Yb1 Yb2 O12 83.3(6) 4_566 . . . ?
Yb1 Yb1 Yb2 O12 -61.3(2) 2_556 . . . ?
Yb2 Yb1 Yb2 O12 10.6(2) 2_556 . . . ?
O2 Yb1 Yb2 Yb1 -150.31(10) . . . 2_556 ?
O3 Yb1 Yb2 Yb1 -64.04(9) 3_566 . . 2_556 ?
O10 Yb1 Yb2 Yb1 36.66(8) . . . 2_556 ?
O6 Yb1 Yb2 Yb1 127.35(10) 2_556 . . 2_556 ?
O10 Yb1 Yb2 Yb1 -40.57(13) 2_556 . . 2_556 ?
O9 Yb1 Yb2 Yb1 110.03(12) . . . 2_556 ?
O7 Yb1 Yb2 Yb1 46.2(2) 4_566 . . 2_556 ?
O8 Yb1 Yb2 Yb1 -156.57(16) 4_566 . . 2_556 ?
C40 Yb1 Yb2 Yb1 144.6(6) 4_566 . . 2_556 ?
Yb2 Yb1 Yb2 Yb1 71.96(2) 2_556 . . 2_556 ?
O2 Yb1 Yb2 Yb2 137.73(10) . . . 2_556 ?
O3 Yb1 Yb2 Yb2 -136.00(9) 3_566 . . 2_556 ?
O10 Yb1 Yb2 Yb2 -35.31(8) . . . 2_556 ?
O6 Yb1 Yb2 Yb2 55.39(10) 2_556 . . 2_556 ?
O10 Yb1 Yb2 Yb2 -112.54(13) 2_556 . . 2_556 ?
O9 Yb1 Yb2 Yb2 38.06(12) . . . 2_556 ?
O7 Yb1 Yb2 Yb2 -25.7(2) 4_566 . . 2_556 ?
O8 Yb1 Yb2 Yb2 131.47(16) 4_566 . . 2_556 ?
C40 Yb1 Yb2 Yb2 72.6(6) 4_566 . . 2_556 ?
Yb1 Yb1 Yb2 Yb2 -71.96(2) 2_556 . . 2_556 ?
O9 Yb2 O1 C10 -19.6(4) . . . . ?
O4 Yb2 O1 C10 -91.0(5) 3_576 . . . ?
O9 Yb2 O1 C10 16.9(5) 2_556 . . . ?
O5 Yb2 O1 C10 126.1(4) . . . . ?
O10 Yb2 O1 C10 52.1(4) 2_556 . . . ?
O11 Yb2 O1 C10 -173.2(5) . . . . ?
O12 Yb2 O1 C10 -145.1(5) . . . . ?
Yb1 Yb2 O1 C10 51.2(5) 2_556 . . . ?
Yb2 Yb2 O1 C10 -17.7(5) 2_556 . . . ?
Yb1 Yb2 O1 C10 15.3(4) . . . . ?
O3 Yb1 O2 C10 -95.4(5) 3_566 . . . ?
O10 Yb1 O2 C10 25.4(6) . . . . ?
O6 Yb1 O2 C10 117.8(5) 2_556 . . . ?
O10 Yb1 O2 C10 -22.3(5) 2_556 . . . ?
O9 Yb1 O2 C10 47.7(5) . . . . ?
O7 Yb1 O2 C10 -176.7(4) 4_566 . . . ?
O8 Yb1 O2 C10 -171.1(5) 4_566 . . . ?
C40 Yb1 O2 C10 -178.3(5) 4_566 . . . ?
Yb1 Yb1 O2 C10 -18.7(5) 2_556 . . . ?
Yb2 Yb1 O2 C10 52.8(5) 2_556 . . . ?
Yb2 Yb1 O2 C10 12.3(4) . . . . ?
O9 Yb2 O5 C30 -41.2(6) . . . . ?
O1 Yb2 O5 C30 -149.8(4) . . . . ?
O4 Yb2 O5 C30 102.9(5) 3_576 . . . ?
O9 Yb2 O5 C30 -4.4(4) 2_556 . . . ?
O10 Yb2 O5 C30 -75.9(4) 2_556 . . . ?
O11 Yb2 O5 C30 151.8(5) . . . . ?
O12 Yb2 O5 C30 71.7(5) . . . . ?
Yb1 Yb2 O5 C30 -39.9(4) 2_556 . . . ?
Yb2 Yb2 O5 C30 -6.1(5) 2_556 . . . ?
Yb1 Yb2 O5 C30 -74.1(5) . . . . ?
O1 Yb2 O9 Yb2 177.14(15) . . . 2_556 ?
O4 Yb2 O9 Yb2 -97.25(16) 3_576 . . 2_556 ?
O9 Yb2 O9 Yb2 19.76(15) 2_556 . . 2_556 ?
O5 Yb2 O9 Yb2 59.8(2) . . . 2_556 ?
O10 Yb2 O9 Yb2 96.15(13) 2_556 . . 2_556 ?
O11 Yb2 O9 Yb2 -140.5(2) . . . 2_556 ?
O12 Yb2 O9 Yb2 -38.30(18) . . . 2_556 ?
Yb1 Yb2 O9 Yb2 58.55(10) 2_556 . . 2_556 ?
Yb1 Yb2 O9 Yb2 114.34(16) . . . 2_556 ?
O1 Yb2 O9 Yb1 62.80(13) . . . . ?
O4 Yb2 O9 Yb1 148.42(15) 3_576 . . . ?
O9 Yb2 O9 Yb1 -94.58(9) 2_556 . . . ?
O5 Yb2 O9 Yb1 -54.6(2) . . . . ?
O10 Yb2 O9 Yb1 -18.19(11) 2_556 . . . ?
O11 Yb2 O9 Yb1 105.1(2) . . . . ?
O12 Yb2 O9 Yb1 -152.64(14) . . . . ?
Yb1 Yb2 O9 Yb1 -55.79(9) 2_556 . . . ?
Yb2 Yb2 O9 Yb1 -114.34(16) 2_556 . . . ?
O2 Yb1 O9 Yb2 -71.13(13) . . . . ?
O3 Yb1 O9 Yb2 9.3(2) 3_566 . . . ?
O10 Yb1 O9 Yb2 96.69(12) . . . . ?
O6 Yb1 O9 Yb2 -162.06(16) 2_556 . . . ?
O10 Yb1 O9 Yb2 18.37(11) 2_556 . . . ?
O7 Yb1 O9 Yb2 151.62(11) 4_566 . . . ?
O8 Yb1 O9 Yb2 -131.92(14) 4_566 . . . ?
C40 Yb1 O9 Yb2 -170.95(16) 4_566 . . . ?
Yb1 Yb1 O9 Yb2 56.93(9) 2_556 . . . ?
Yb2 Yb1 O9 Yb2 116.50(15) 2_556 . . . ?
O2 Yb1 O9 Yb2 172.36(13) . . . 2_556 ?
O3 Yb1 O9 Yb2 -107.16(18) 3_566 . . 2_556 ?
O10 Yb1 O9 Yb2 -19.81(11) . . . 2_556 ?
O6 Yb1 O9 Yb2 81.43(14) 2_556 . . 2_556 ?
O10 Yb1 O9 Yb2 -98.13(12) 2_556 . . 2_556 ?
O7 Yb1 O9 Yb2 35.12(17) 4_566 . . 2_556 ?
O8 Yb1 O9 Yb2 111.58(15) 4_566 . . 2_556 ?
C40 Yb1 O9 Yb2 72.54(19) 4_566 . . 2_556 ?
Yb1 Yb1 O9 Yb2 -59.57(8) 2_556 . . 2_556 ?
Yb2 Yb1 O9 Yb2 -116.50(15) . . . 2_556 ?
O2 Yb1 O10 Yb1 -68.9(3) . . . 2_556 ?
O3 Yb1 O10 Yb1 49.03(14) 3_566 . . 2_556 ?
O6 Yb1 O10 Yb1 -159.66(13) 2_556 . . 2_556 ?
O10 Yb1 O10 Yb1 -18.41(15) 2_556 . . 2_556 ?
O9 Yb1 O10 Yb1 -92.30(12) . . . 2_556 ?
O7 Yb1 O10 Yb1 127.66(14) 4_566 . . 2_556 ?
O8 Yb1 O10 Yb1 133.00(13) 4_566 . . 2_556 ?
C40 Yb1 O10 Yb1 134.86(13) 4_566 . . 2_556 ?
Yb2 Yb1 O10 Yb1 -111.73(16) 2_556 . . 2_556 ?
Yb2 Yb1 O10 Yb1 -56.30(9) . . . 2_556 ?
O2 Yb1 O10 Yb2 42.8(3) . . . 2_556 ?
O3 Yb1 O10 Yb2 160.75(12) 3_566 . . 2_556 ?
O6 Yb1 O10 Yb2 -47.93(14) 2_556 . . 2_556 ?
O10 Yb1 O10 Yb2 93.32(9) 2_556 . . 2_556 ?
O9 Yb1 O10 Yb2 19.43(11) . . . 2_556 ?
O7 Yb1 O10 Yb2 -120.61(14) 4_566 . . 2_556 ?
O8 Yb1 O10 Yb2 -115.28(15) 4_566 . . 2_556 ?
C40 Yb1 O10 Yb2 -113.42(14) 4_566 . . 2_556 ?
Yb1 Yb1 O10 Yb2 111.73(16) 2_556 . . 2_556 ?
Yb2 Yb1 O10 Yb2 55.43(9) . . . 2_556 ?
C5 N1 C1 C2 0.2(6) . . . . ?
C5 N1 C1 C11 179.7(4) . . . . ?
N1 C1 C2 C3 -1.6(7) . . . . ?
C11 C1 C2 C3 178.8(4) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C1 C2 C3 C10 177.9(4) . . . . ?
C2 C3 C4 C5 2.8(6) . . . . ?
C10 C3 C4 C5 -174.9(4) . . . . ?
C2 C3 C4 C9 -178.3(4) . . . . ?
C10 C3 C4 C9 4.0(7) . . . . ?
C1 N1 C5 C4 3.1(6) . . . . ?
C1 N1 C5 C6 -176.4(4) . . . . ?
C9 C4 C5 N1 176.5(4) . . . . ?
C3 C4 C5 N1 -4.5(6) . . . . ?
C9 C4 C5 C6 -4.1(6) . . . . ?
C3 C4 C5 C6 174.9(4) . . . . ?
N1 C5 C6 C7 -177.4(5) . . . . ?
C4 C5 C6 C7 3.1(7) . . . . ?
C5 C6 C7 C8 -0.3(9) . . . . ?
C6 C7 C8 C9 -1.4(9) . . . . ?
C7 C8 C9 C4 0.4(8) . . . . ?
C5 C4 C9 C8 2.4(7) . . . . ?
C3 C4 C9 C8 -176.5(4) . . . . ?
Yb1 O2 C10 O1 -7.1(8) . . . . ?
Yb1 O2 C10 C3 174.2(3) . . . . ?
Yb2 O1 C10 O2 -13.2(7) . . . . ?
Yb2 O1 C10 C3 165.6(3) . . . . ?
C2 C3 C10 O2 175.5(4) . . . . ?
C4 C3 C10 O2 -6.7(7) . . . . ?
C2 C3 C10 O1 -3.3(6) . . . . ?
C4 C3 C10 O1 174.5(4) . . . . ?
C15 N2 C11 C12 0.2(7) . . . . ?
C15 N2 C11 C1 177.8(4) . . . . ?
N1 C1 C11 N2 -179.7(4) . . . . ?
C2 C1 C11 N2 -0.1(6) . . . . ?
N1 C1 C11 C12 -2.0(6) . . . . ?
C2 C1 C11 C12 177.6(4) . . . . ?
N2 C11 C12 C13 -2.0(7) . . . . ?
C1 C11 C12 C13 -179.5(4) . . . . ?
C11 C12 C13 C14 2.0(7) . . . . ?
C11 C12 C13 C20 -177.0(4) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
C20 C13 C14 C15 178.6(4) . . . . ?
C12 C13 C14 C19 176.9(5) . . . . ?
C20 C13 C14 C19 -4.1(7) . . . . ?
C11 N2 C15 C16 -179.7(4) . . . . ?
C11 N2 C15 C14 1.5(6) . . . . ?
C19 C14 C15 N2 -178.8(4) . . . . ?
C13 C14 C15 N2 -1.4(6) . . . . ?
C19 C14 C15 C16 2.4(7) . . . . ?
C13 C14 C15 C16 179.8(4) . . . . ?
N2 C15 C16 C17 -179.5(5) . . . . ?
C14 C15 C16 C17 -0.6(7) . . . . ?
C15 C16 C17 C18 -0.4(8) . . . . ?
C16 C17 C18 C19 -0.4(8) . . . . ?
C17 C18 C19 C14 2.2(8) . . . . ?
C15 C14 C19 C18 -3.2(7) . . . . ?
C13 C14 C19 C18 179.6(5) . . . . ?
Yb1 O3 C20 O4 144.4(5) 3_566 . . . ?
Yb1 O3 C20 C13 -37.0(9) 3_566 . . . ?
Yb2 O4 C20 O3 108.5(9) 3_576 . . . ?
Yb2 O4 C20 C13 -70.1(11) 3_576 . . . ?
C12 C13 C20 O3 -58.0(6) . . . . ?
C14 C13 C20 O3 123.0(5) . . . . ?
C12 C13 C20 O4 120.7(5) . . . . ?
C14 C13 C20 O4 -58.3(6) . . . . ?
C25 N3 C21 C22 0.3(9) . . . . ?
C25 N3 C21 C31 -178.3(5) . . . . ?
N3 C21 C22 C23 -0.2(9) . . . . ?
C31 C21 C22 C23 178.4(5) . . . . ?
C21 C22 C23 C24 1.1(8) . . . . ?
C21 C22 C23 C30 -176.7(5) . . . . ?
C22 C23 C24 C29 179.1(6) . . . . ?
C30 C23 C24 C29 -3.2(9) . . . . ?
C22 C23 C24 C25 -2.1(8) . . . . ?
C30 C23 C24 C25 175.6(5) . . . . ?
C21 N3 C25 C26 179.6(6) . . . . ?
C21 N3 C25 C24 -1.4(9) . . . . ?
C29 C24 C25 N3 -178.8(6) . . . . ?
C23 C24 C25 N3 2.3(9) . . . . ?
C29 C24 C25 C26 0.2(9) . . . . ?
C23 C24 C25 C26 -178.8(6) . . . . ?
N3 C25 C26 C27 178.8(7) . . . . ?
C24 C25 C26 C27 -0.2(11) . . . . ?
C25 C26 C27 C28 0.6(12) . . . . ?
C26 C27 C28 C29 -0.9(12) . . . . ?
C27 C28 C29 C24 0.8(11) . . . . ?
C25 C24 C29 C28 -0.5(9) . . . . ?
C23 C24 C29 C28 178.4(6) . . . . ?
Yb1 O6 C30 O5 19.6(8) 2_556 . . . ?
Yb1 O6 C30 C23 -160.4(3) 2_556 . . . ?
Yb2 O5 C30 O6 32.5(8) . . . . ?
Yb2 O5 C30 C23 -147.6(4) . . . . ?
C22 C23 C30 O6 176.2(5) . . . . ?
C24 C23 C30 O6 -1.5(8) . . . . ?
C22 C23 C30 O5 -3.7(7) . . . . ?
C24 C23 C30 O5 178.5(5) . . . . ?
C35 N4 C31 C32 2.3(8) . . . . ?
C35 N4 C31 C21 -176.0(5) . . . . ?
N3 C21 C31 N4 -159.0(5) . . . . ?
C22 C21 C31 N4 22.3(8) . . . . ?
N3 C21 C31 C32 22.7(8) . . . . ?
C22 C21 C31 C32 -156.0(5) . . . . ?
N4 C31 C32 C33 -3.3(8) . . . . ?
C21 C31 C32 C33 175.0(5) . . . . ?
C31 C32 C33 C34 1.0(7) . . . . ?
C31 C32 C33 C40 -174.9(4) . . . . ?
C32 C33 C34 C39 -179.5(6) . . . . ?
C40 C33 C34 C39 -3.9(8) . . . . ?
C32 C33 C34 C35 1.8(7) . . . . ?
C40 C33 C34 C35 177.5(5) . . . . ?
C31 N4 C35 C36 179.4(5) . . . . ?
C31 N4 C35 C34 0.7(8) . . . . ?
C39 C34 C35 N4 178.4(6) . . . . ?
C33 C34 C35 N4 -2.8(8) . . . . ?
C39 C34 C35 C36 -0.2(8) . . . . ?
C33 C34 C35 C36 178.6(5) . . . . ?
N4 C35 C36 C37 -178.5(6) . . . . ?
C34 C35 C36 C37 0.2(10) . . . . ?
C35 C36 C37 C38 0.7(12) . . . . ?
C36 C37 C38 C39 -1.6(14) . . . . ?
C37 C38 C39 C34 1.6(13) . . . . ?
C33 C34 C39 C38 -179.3(7) . . . . ?
C35 C34 C39 C38 -0.7(10) . . . . ?
Yb1 O8 C40 O7 18.5(5) 4_665 . . . ?
Yb1 O8 C40 C33 -156.4(4) 4_665 . . . ?
Yb1 O7 C40 O8 -18.9(5) 4_665 . . . ?
Yb1 O7 C40 C33 156.1(4) 4_665 . . . ?
C32 C33 C40 O8 147.3(5) . . . . ?
C34 C33 C40 O8 -28.3(7) . . . . ?
C32 C33 C40 O7 -27.7(7) . . . . ?
C34 C33 C40 O7 156.7(5) . . . . ?
C32 C33 C40 Yb1 51.9(12) . . . 4_665 ?
C34 C33 C40 Yb1 -123.7(9) . . . 4_665 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.339
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.197

# Attachment '6.cif'

data_PrNa
_database_code_depnum_ccdc_archive 'CCDC 725093'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 N3 Na O10 Pr'
_chemical_formula_sum            'C32 H22 N3 Na O10 Pr'
_chemical_formula_weight         772.43

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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                   7.8710(3)
_cell_length_b                   13.1170(5)
_cell_length_c                   14.7856(5)
_cell_angle_alpha                82.907(2)
_cell_angle_beta                 78.582(2)
_cell_angle_gamma                83.523(2)
_cell_volume                     1478.72(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9191
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      27.70

_exptl_crystal_description       column
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             770
_exptl_absorpt_coefficient_mu    1.729
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5672
_exptl_absorpt_correction_T_max  0.9034
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10997
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6610
_reflns_number_gt                6356
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+15.1232P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6610
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1236
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_restrained_S_all      1.186
_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
Pr1 Pr 0.09221(4) 0.48756(2) 0.12763(2) 0.01769(9) Uani 1 1 d . . .
Na1 Na 0.4123(4) 0.3850(2) -0.09848(18) 0.0417(7) Uani 1 1 d . . .
N1 N 0.4990(8) -0.0284(4) 0.1216(4) 0.0322(12) Uani 1 1 d . . .
N2 N 0.1708(7) 0.4291(5) 0.5517(3) 0.0304(11) Uani 1 1 d . . .
N3 N -0.0220(8) 1.0313(4) 0.1161(4) 0.0323(12) Uani 1 1 d . . .
O1 O 0.2781(6) 0.3417(3) 0.0493(3) 0.0294(9) Uani 1 1 d . . .
O2 O 0.1009(6) 0.2963(3) 0.1798(3) 0.0345(10) Uani 1 1 d . . .
O3 O 0.3248(6) 0.4567(4) 0.2083(3) 0.0342(10) Uani 1 1 d . . .
O4 O 0.5624(6) 0.5008(4) 0.2401(3) 0.0327(10) Uani 1 1 d . . .
O5 O 0.0969(6) 0.6523(3) 0.2055(3) 0.0314(9) Uani 1 1 d . . .
O6 O -0.1007(6) 0.6554(3) 0.1187(3) 0.0333(10) Uani 1 1 d . . .
C1 C 0.2298(8) 0.2760(4) 0.1168(4) 0.0252(12) Uani 1 1 d . . .
C2 C 0.3291(8) 0.1710(4) 0.1214(4) 0.0247(11) Uani 1 1 d . . .
C3 C 0.3839(8) 0.1261(4) 0.0413(4) 0.0271(12) Uani 1 1 d . . .
H3 H 0.3645 0.1614 -0.0148 0.033 Uiso 1 1 calc R . .
C4 C 0.4705(8) 0.0256(5) 0.0435(4) 0.0281(12) Uani 1 1 d . . .
C5 C 0.4535(9) 0.0172(5) 0.2018(4) 0.0316(13) Uani 1 1 d . . .
C6 C 0.3685(8) 0.1191(5) 0.2058(4) 0.0262(12) Uani 1 1 d . . .
C7 C 0.3351(10) 0.1631(5) 0.2916(5) 0.0369(15) Uani 1 1 d . . .
H7 H 0.2824 0.2300 0.2951 0.044 Uiso 1 1 calc R . .
C8 C 0.3806(11) 0.1070(6) 0.3690(5) 0.0456(18) Uani 1 1 d . . .
H8 H 0.3593 0.1361 0.4248 0.055 Uiso 1 1 calc R . .
C9 C 0.4598(12) 0.0049(6) 0.3645(5) 0.0487(19) Uani 1 1 d . . .
H9 H 0.4874 -0.0330 0.4179 0.058 Uiso 1 1 calc R . .
C10 C 0.4956(11) -0.0379(6) 0.2837(5) 0.0432(17) Uani 1 1 d . . .
H10 H 0.5490 -0.1048 0.2820 0.052 Uiso 1 1 calc R . .
C11 C 0.4192(7) 0.4701(5) 0.2656(5) 0.0286(13) Uani 1 1 d . . .
C12 C 0.3441(7) 0.4486(5) 0.3643(4) 0.0265(12) Uani 1 1 d . . .
C13 C 0.1760(7) 0.4939(5) 0.3922(4) 0.0248(12) Uani 1 1 d . . .
H13 H 0.1190 0.5343 0.3491 0.030 Uiso 1 1 calc R . .
C14 C 0.0915(7) 0.4786(5) 0.4865(4) 0.0253(12) Uani 1 1 d . . .
C15 C 0.3375(8) 0.3849(5) 0.5264(4) 0.0278(12) Uani 1 1 d . . .
C16 C 0.4264(7) 0.3902(4) 0.4324(4) 0.0242(11) Uani 1 1 d . . .
C17 C 0.5955(8) 0.3373(5) 0.4127(4) 0.0307(13) Uani 1 1 d . . .
H17 H 0.6543 0.3377 0.3516 0.037 Uiso 1 1 calc R . .
C18 C 0.6725(9) 0.2861(6) 0.4823(5) 0.0405(16) Uani 1 1 d . . .
H18 H 0.7821 0.2508 0.4680 0.049 Uiso 1 1 calc R . .
C19 C 0.5882(10) 0.2861(6) 0.5750(5) 0.0422(17) Uani 1 1 d . . .
H19 H 0.6452 0.2547 0.6220 0.051 Uiso 1 1 calc R . .
C20 C 0.4219(9) 0.3321(5) 0.5970(4) 0.0342(14) Uani 1 1 d . . .
H20 H 0.3645 0.3286 0.6585 0.041 Uiso 1 1 calc R . .
C21 C -0.0119(8) 0.7007(5) 0.1608(4) 0.0269(12) Uani 1 1 d . . .
C22 C -0.0260(8) 0.8165(4) 0.1504(4) 0.0271(12) Uani 1 1 d . . .
C23 C -0.0171(8) 0.8648(4) 0.0628(4) 0.0282(12) Uani 1 1 d . . .
H23 H -0.0153 0.8272 0.0132 0.034 Uiso 1 1 calc R . .
C24 C -0.0106(8) 0.9736(5) 0.0483(4) 0.0289(13) Uani 1 1 d . . .
C25 C -0.0360(9) 0.9846(5) 0.2046(4) 0.0323(13) Uani 1 1 d . . .
C26 C -0.0339(8) 0.8751(5) 0.2256(4) 0.0295(13) Uani 1 1 d . . .
C27 C -0.0448(10) 0.8335(5) 0.3194(5) 0.0376(15) Uani 1 1 d . . .
H27 H -0.0428 0.7625 0.3345 0.045 Uiso 1 1 calc R . .
C28 C -0.0582(12) 0.8965(6) 0.3877(5) 0.0479(19) Uani 1 1 d . . .
H28 H -0.0660 0.8680 0.4490 0.057 Uiso 1 1 calc R . .
C29 C -0.0602(12) 1.0042(6) 0.3664(5) 0.050(2) Uani 1 1 d . . .
H29 H -0.0681 1.0462 0.4136 0.060 Uiso 1 1 calc R . .
C30 C -0.0507(11) 1.0471(6) 0.2773(5) 0.0434(17) Uani 1 1 d . . .
H30 H -0.0539 1.1184 0.2641 0.052 Uiso 1 1 calc R . .
C31 C 0.2486(7) 0.6136(4) -0.0439(4) 0.0228(11) Uani 1 1 d . . .
C32 C 0.2908(10) 0.7030(5) -0.1151(5) 0.0387(15) Uani 1 1 d . . .
H32A H 0.2898 0.7637 -0.0846 0.058 Uiso 1 1 calc R . .
H32B H 0.2056 0.7143 -0.1544 0.058 Uiso 1 1 calc R . .
H32C H 0.4040 0.6884 -0.1518 0.058 Uiso 1 1 calc R . .
O7 O 0.1426(5) 0.5513(3) -0.0531(3) 0.0263(9) Uani 1 1 d . . .
O8 O 0.3160(7) 0.6004(4) 0.0275(3) 0.0418(12) Uani 1 1 d . . .
O9 O -0.1199(6) 0.4761(4) 0.2753(3) 0.0322(10) Uani 1 1 d . . .
H9A H -0.0948 0.4472 0.3263 0.039 Uiso 1 1 d R . .
H9B H -0.2266 0.4849 0.2706 0.039 Uiso 1 1 d R . .
O10 O 0.5703(7) 0.2555(4) -0.1788(4) 0.0497(13) Uani 1 1 d . . .
H10A H 0.6801 0.2553 -0.1852 0.060 Uiso 1 1 d R . .
H10B H 0.5723 0.1917 -0.1592 0.060 Uiso 1 1 d R . .


_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
Pr1 O3 2.349(4) . ?
Pr1 O7 2.458(4) 2_565 ?
Pr1 O9 2.472(4) . ?
Pr1 O1 2.528(4) . ?
Pr1 O2 2.529(4) . ?
Pr1 O6 2.535(4) . ?
Pr1 O8 2.549(5) . ?
Pr1 O5 2.578(4) . ?
Pr1 O7 2.665(4) . ?
Na1 O1 2.265(5) . ?
Na1 O10 2.298(6) . ?
Na1 O4 2.408(5) 2_665 ?
Na1 O8 2.597(6) 2_665 ?
Na1 O6 2.647(6) 2_565 ?
Na1 O7 2.910(5) . ?
Na1 C11 3.097(7) 2_665 ?
N1 C4 1.323(8) . ?
N1 C5 1.360(8) . ?
N2 C14 1.317(8) . ?
N2 C15 1.373(8) . ?
N3 C24 1.313(8) . ?
N3 C25 1.364(8) . ?
O1 C1 1.262(7) . ?
O2 C1 1.262(7) . ?
O3 C11 1.271(7) . ?
O4 C11 1.213(7) . ?
O5 C21 1.253(7) . ?
O6 C21 1.259(7) . ?
C1 C2 1.506(8) . ?
C2 C3 1.360(8) . ?
C2 C6 1.418(8) . ?
C3 C4 1.414(8) . ?
C3 H3 0.9300 . ?
C4 C4 1.493(11) 2_655 ?
C5 C10 1.410(9) . ?
C5 C6 1.428(8) . ?
C6 C7 1.423(9) . ?
C7 C8 1.368(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.415(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.348(11) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.466(9) . ?
C12 C13 1.393(7) . ?
C12 C16 1.406(8) . ?
C13 C14 1.421(7) . ?
C13 H13 0.9300 . ?
C14 C14 1.481(11) 2_566 ?
C15 C20 1.415(9) . ?
C15 C16 1.425(8) . ?
C16 C17 1.424(8) . ?
C17 C18 1.364(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.400(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(10) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.501(8) . ?
C22 C23 1.363(8) . ?
C22 C26 1.415(8) . ?
C23 C24 1.422(8) . ?
C23 H23 0.9300 . ?
C24 C24 1.494(12) 2_575 ?
C25 C30 1.410(9) . ?
C25 C26 1.430(9) . ?
C26 C27 1.416(9) . ?
C27 C28 1.364(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.408(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.358(11) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O8 1.257(7) . ?
C31 O7 1.269(7) . ?
C31 C32 1.496(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O9 H9A 0.8501 . ?
O9 H9B 0.8501 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Pr1 O7 158.37(16) . 2_565 ?
O3 Pr1 O9 90.79(15) . . ?
O7 Pr1 O9 86.87(14) 2_565 . ?
O3 Pr1 O1 77.25(15) . . ?
O7 Pr1 O1 87.24(15) 2_565 . ?
O9 Pr1 O1 127.78(15) . . ?
O3 Pr1 O2 76.11(17) . . ?
O7 Pr1 O2 82.45(15) 2_565 . ?
O9 Pr1 O2 76.11(15) . . ?
O1 Pr1 O2 51.68(14) . . ?
O3 Pr1 O6 124.58(16) . . ?
O7 Pr1 O6 75.64(14) 2_565 . ?
O9 Pr1 O6 76.05(15) . . ?
O1 Pr1 O6 150.30(14) . . ?
O2 Pr1 O6 145.23(15) . . ?
O3 Pr1 O8 77.88(16) . . ?
O7 Pr1 O8 115.91(14) 2_565 . ?
O9 Pr1 O8 142.91(16) . . ?
O1 Pr1 O8 84.40(17) . . ?
O2 Pr1 O8 132.69(17) . . ?
O6 Pr1 O8 81.67(17) . . ?
O3 Pr1 O5 73.71(15) . . ?
O7 Pr1 O5 125.54(14) 2_565 . ?
O9 Pr1 O5 72.49(15) . . ?
O1 Pr1 O5 144.77(15) . . ?
O2 Pr1 O5 135.55(15) . . ?
O6 Pr1 O5 50.90(14) . . ?
O8 Pr1 O5 70.44(16) . . ?
O3 Pr1 O7 121.44(14) . . ?
O7 Pr1 O7 67.24(15) 2_565 . ?
O9 Pr1 O7 145.94(14) . . ?
O1 Pr1 O7 74.72(13) . . ?
O2 Pr1 O7 119.35(14) . . ?
O6 Pr1 O7 76.30(14) . . ?
O8 Pr1 O7 49.26(13) . . ?
O5 Pr1 O7 104.15(13) . . ?
O3 Pr1 C1 71.98(17) . . ?
O7 Pr1 C1 87.45(15) 2_565 . ?
O9 Pr1 C1 101.87(17) . . ?
O1 Pr1 C1 26.02(15) . . ?
O2 Pr1 C1 26.02(15) . . ?
O6 Pr1 C1 163.01(16) . . ?
O8 Pr1 C1 107.70(18) . . ?
O5 Pr1 C1 145.14(15) . . ?
O7 Pr1 C1 98.79(15) . . ?
O3 Pr1 C21 98.95(17) . . ?
O7 Pr1 C21 101.32(16) 2_565 . ?
O9 Pr1 C21 75.96(16) . . ?
O1 Pr1 C21 155.55(16) . . ?
O2 Pr1 C21 151.55(15) . . ?
O6 Pr1 C21 25.72(15) . . ?
O8 Pr1 C21 71.24(18) . . ?
O5 Pr1 C21 25.62(15) . . ?
O7 Pr1 C21 87.42(15) . . ?
C1 Pr1 C21 170.76(17) . . ?
O3 Pr1 C31 101.65(16) . . ?
O7 Pr1 C31 91.14(15) 2_565 . ?
O9 Pr1 C31 149.00(16) . . ?
O1 Pr1 C31 82.93(15) . . ?
O2 Pr1 C31 134.27(15) . . ?
O6 Pr1 C31 73.51(16) . . ?
O8 Pr1 C31 24.77(15) . . ?
O5 Pr1 C31 83.82(15) . . ?
O7 Pr1 C31 25.22(14) . . ?
C1 Pr1 C31 108.95(16) . . ?
C21 Pr1 C31 74.12(16) . . ?
O1 Na1 O10 117.6(2) . . ?
O1 Na1 O4 150.7(2) . 2_665 ?
O10 Na1 O4 89.8(2) . 2_665 ?
O1 Na1 O8 85.63(18) . 2_665 ?
O10 Na1 O8 88.0(2) . 2_665 ?
O4 Na1 O8 106.92(18) 2_665 2_665 ?
O1 Na1 O6 77.10(18) . 2_565 ?
O10 Na1 O6 97.1(2) . 2_565 ?
O4 Na1 O6 89.96(17) 2_665 2_565 ?
O8 Na1 O6 162.43(18) 2_665 2_565 ?
O1 Na1 O7 73.91(15) . . ?
O10 Na1 O7 158.6(2) . . ?
O4 Na1 O7 76.82(16) 2_665 . ?
O8 Na1 O7 111.73(18) 2_665 . ?
O6 Na1 O7 66.68(14) 2_565 . ?
O1 Na1 C11 156.2(2) . 2_665 ?
O10 Na1 C11 84.4(2) . 2_665 ?
O4 Na1 C11 21.07(15) 2_665 2_665 ?
O8 Na1 C11 86.34(17) 2_665 2_665 ?
O6 Na1 C11 110.82(17) 2_565 2_665 ?
O7 Na1 C11 88.41(15) . 2_665 ?
O1 Na1 Pr1 34.54(11) . . ?
O10 Na1 Pr1 151.98(18) . . ?
O4 Na1 Pr1 117.11(15) 2_665 . ?
O8 Na1 Pr1 91.13(14) 2_665 . ?
O6 Na1 Pr1 76.48(12) 2_565 . ?
O7 Na1 Pr1 41.18(9) . . ?
C11 Na1 Pr1 123.45(15) 2_665 . ?
C4 N1 C5 118.6(5) . . ?
C14 N2 C15 118.5(5) . . ?
C24 N3 C25 118.5(5) . . ?
C1 O1 Na1 152.0(4) . . ?
C1 O1 Pr1 92.5(3) . . ?
Na1 O1 Pr1 114.94(18) . . ?
C1 O2 Pr1 92.5(3) . . ?
C11 O3 Pr1 158.0(4) . . ?
C11 O4 Na1 113.4(4) . 2_665 ?
C21 O5 Pr1 91.5(4) . . ?
C21 O6 Pr1 93.4(4) . . ?
C21 O6 Na1 148.0(4) . 2_565 ?
Pr1 O6 Na1 108.76(17) . 2_565 ?
O2 C1 O1 121.6(5) . . ?
O2 C1 C2 119.7(5) . . ?
O1 C1 C2 118.7(5) . . ?
O2 C1 Pr1 61.5(3) . . ?
O1 C1 Pr1 61.5(3) . . ?
C2 C1 Pr1 168.3(4) . . ?
C3 C2 C6 119.7(5) . . ?
C3 C2 C1 118.2(5) . . ?
C6 C2 C1 122.1(5) . . ?
C2 C3 C4 119.8(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.4(5) . . ?
N1 C4 C4 117.0(7) . 2_655 ?
C3 C4 C4 120.6(7) . 2_655 ?
N1 C5 C10 118.4(6) . . ?
N1 C5 C6 122.7(6) . . ?
C10 C5 C6 118.9(6) . . ?
C2 C6 C7 124.5(6) . . ?
C2 C6 C5 116.6(5) . . ?
C7 C6 C5 118.9(6) . . ?
C8 C7 C6 120.0(6) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.4(7) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.8(7) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C5 121.0(7) . . ?
C9 C10 H10 119.5 . . ?
C5 C10 H10 119.5 . . ?
O4 C11 O3 121.8(6) . . ?
O4 C11 C12 121.8(6) . . ?
O3 C11 C12 116.4(5) . . ?
O4 C11 Na1 45.5(3) . 2_665 ?
O3 C11 Na1 81.4(4) . 2_665 ?
C12 C11 Na1 151.5(4) . 2_665 ?
C13 C12 C16 117.8(5) . . ?
C13 C12 C11 115.6(5) . . ?
C16 C12 C11 126.6(5) . . ?
C12 C13 C14 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
N2 C14 C13 122.4(5) . . ?
N2 C14 C14 118.3(6) . 2_566 ?
C13 C14 C14 119.3(6) . 2_566 ?
N2 C15 C20 118.2(5) . . ?
N2 C15 C16 122.3(5) . . ?
C20 C15 C16 119.6(6) . . ?
C12 C16 C17 123.5(5) . . ?
C12 C16 C15 118.5(5) . . ?
C17 C16 C15 118.0(5) . . ?
C18 C17 C16 120.9(6) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 120.7(6) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 120.4(6) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 120.3(6) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
O5 C21 O6 122.1(6) . . ?
O5 C21 C22 118.9(5) . . ?
O6 C21 C22 118.8(5) . . ?
O5 C21 Pr1 62.8(3) . . ?
O6 C21 Pr1 60.9(3) . . ?
C22 C21 Pr1 162.1(4) . . ?
C23 C22 C26 119.9(6) . . ?
C23 C22 C21 117.0(5) . . ?
C26 C22 C21 122.9(5) . . ?
C22 C23 C24 119.0(5) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
N3 C24 C23 123.2(6) . . ?
N3 C24 C24 117.5(7) . 2_575 ?
C23 C24 C24 119.3(7) . 2_575 ?
N3 C25 C30 118.3(6) . . ?
N3 C25 C26 122.4(6) . . ?
C30 C25 C26 119.3(6) . . ?
C22 C26 C27 124.8(6) . . ?
C22 C26 C25 116.9(6) . . ?
C27 C26 C25 118.2(6) . . ?
C28 C27 C26 120.7(7) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.7(7) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 120.4(7) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C25 120.7(7) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
O8 C31 O7 118.9(5) . . ?
O8 C31 C32 120.0(5) . . ?
O7 C31 C32 121.1(5) . . ?
O8 C31 Pr1 58.2(3) . . ?
O7 C31 Pr1 63.5(3) . . ?
C32 C31 Pr1 162.0(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 O7 Pr1 149.2(4) . 2_565 ?
C31 O7 Pr1 91.3(3) . . ?
Pr1 O7 Pr1 112.76(15) 2_565 . ?
C31 O7 Na1 94.2(3) . . ?
Pr1 O7 Na1 103.09(15) 2_565 . ?
Pr1 O7 Na1 92.86(13) . . ?
C31 O8 Pr1 97.1(4) . . ?
C31 O8 Na1 147.0(4) . 2_665 ?
Pr1 O8 Na1 114.92(19) . 2_665 ?
Pr1 O9 H9A 123.5 . . ?
Pr1 O9 H9B 115.9 . . ?
H9A O9 H9B 117.9 . . ?
Na1 O10 H10A 114.8 . . ?
Na1 O10 H10B 124.4 . . ?
H10A O10 H10B 92.8 . . ?

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
O3 Pr1 Na1 O1 65.7(3) . . . . ?
O7 Pr1 Na1 O1 -93.5(2) 2_565 . . . ?
O9 Pr1 Na1 O1 -24.5(4) . . . . ?
O2 Pr1 Na1 O1 -10.4(3) . . . . ?
O6 Pr1 Na1 O1 -162.9(2) . . . . ?
O8 Pr1 Na1 O1 142.0(3) . . . . ?
O5 Pr1 Na1 O1 133.8(3) . . . . ?
O7 Pr1 Na1 O1 -156.7(3) . . . . ?
C1 Pr1 Na1 O1 -3.1(3) . . . . ?
C21 Pr1 Na1 O1 166.3(3) . . . . ?
C31 Pr1 Na1 O1 171.0(3) . . . . ?
O3 Pr1 Na1 O10 72.8(4) . . . . ?
O7 Pr1 Na1 O10 -86.4(4) 2_565 . . . ?
O9 Pr1 Na1 O10 -17.4(5) . . . . ?
O1 Pr1 Na1 O10 7.2(4) . . . . ?
O2 Pr1 Na1 O10 -3.2(4) . . . . ?
O6 Pr1 Na1 O10 -155.8(4) . . . . ?
O8 Pr1 Na1 O10 149.1(4) . . . . ?
O5 Pr1 Na1 O10 140.9(4) . . . . ?
O7 Pr1 Na1 O10 -149.6(4) . . . . ?
C1 Pr1 Na1 O10 4.1(4) . . . . ?
C21 Pr1 Na1 O10 173.4(4) . . . . ?
C31 Pr1 Na1 O10 178.1(4) . . . . ?
O3 Pr1 Na1 O4 -124.6(2) . . . 2_665 ?
O7 Pr1 Na1 O4 76.17(19) 2_565 . . 2_665 ?
O9 Pr1 Na1 O4 145.2(3) . . . 2_665 ?
O1 Pr1 Na1 O4 169.7(3) . . . 2_665 ?
O2 Pr1 Na1 O4 159.3(2) . . . 2_665 ?
O6 Pr1 Na1 O4 6.8(2) . . . 2_665 ?
O8 Pr1 Na1 O4 -48.3(2) . . . 2_665 ?
O5 Pr1 Na1 O4 -56.5(2) . . . 2_665 ?
O7 Pr1 Na1 O4 12.98(18) . . . 2_665 ?
C1 Pr1 Na1 O4 166.6(2) . . . 2_665 ?
C21 Pr1 Na1 O4 -24.0(2) . . . 2_665 ?
C31 Pr1 Na1 O4 -19.3(2) . . . 2_665 ?
O3 Pr1 Na1 O8 -14.93(18) . . . 2_665 ?
O7 Pr1 Na1 O8 -174.14(17) 2_565 . . 2_665 ?
O9 Pr1 Na1 O8 -105.1(3) . . . 2_665 ?
O1 Pr1 Na1 O8 -80.6(3) . . . 2_665 ?
O2 Pr1 Na1 O8 -91.01(18) . . . 2_665 ?
O6 Pr1 Na1 O8 116.46(18) . . . 2_665 ?
O8 Pr1 Na1 O8 61.4(2) . . . 2_665 ?
O5 Pr1 Na1 O8 53.17(19) . . . 2_665 ?
O7 Pr1 Na1 O8 122.68(19) . . . 2_665 ?
C1 Pr1 Na1 O8 -83.70(19) . . . 2_665 ?
C21 Pr1 Na1 O8 85.7(2) . . . 2_665 ?
C31 Pr1 Na1 O8 90.4(2) . . . 2_665 ?
O3 Pr1 Na1 O6 152.48(17) . . . 2_565 ?
O7 Pr1 Na1 O6 -6.72(15) 2_565 . . 2_565 ?
O9 Pr1 Na1 O6 62.3(3) . . . 2_565 ?
O1 Pr1 Na1 O6 86.8(2) . . . 2_565 ?
O2 Pr1 Na1 O6 76.41(16) . . . 2_565 ?
O6 Pr1 Na1 O6 -76.12(18) . . . 2_565 ?
O8 Pr1 Na1 O6 -131.20(18) . . . 2_565 ?
O5 Pr1 Na1 O6 -139.41(16) . . . 2_565 ?
O7 Pr1 Na1 O6 -69.91(16) . . . 2_565 ?
C1 Pr1 Na1 O6 83.72(18) . . . 2_565 ?
C21 Pr1 Na1 O6 -106.91(19) . . . 2_565 ?
C31 Pr1 Na1 O6 -102.20(18) . . . 2_565 ?
O3 Pr1 Na1 O7 -137.61(18) . . . . ?
O7 Pr1 Na1 O7 63.19(19) 2_565 . . . ?
O9 Pr1 Na1 O7 132.2(3) . . . . ?
O1 Pr1 Na1 O7 156.7(3) . . . . ?
O2 Pr1 Na1 O7 146.31(17) . . . . ?
O6 Pr1 Na1 O7 -6.22(19) . . . . ?
O8 Pr1 Na1 O7 -61.30(18) . . . . ?
O5 Pr1 Na1 O7 -69.50(18) . . . . ?
C1 Pr1 Na1 O7 153.6(2) . . . . ?
C21 Pr1 Na1 O7 -37.0(2) . . . . ?
C31 Pr1 Na1 O7 -32.30(18) . . . . ?
O3 Pr1 Na1 C11 -101.3(2) . . . 2_665 ?
O7 Pr1 Na1 C11 99.50(19) 2_565 . . 2_665 ?
O9 Pr1 Na1 C11 168.5(3) . . . 2_665 ?
O1 Pr1 Na1 C11 -167.0(3) . . . 2_665 ?
O2 Pr1 Na1 C11 -177.4(2) . . . 2_665 ?
O6 Pr1 Na1 C11 30.1(2) . . . 2_665 ?
O8 Pr1 Na1 C11 -25.0(2) . . . 2_665 ?
O5 Pr1 Na1 C11 -33.2(2) . . . 2_665 ?
O7 Pr1 Na1 C11 36.32(19) . . . 2_665 ?
C1 Pr1 Na1 C11 -170.1(2) . . . 2_665 ?
C21 Pr1 Na1 C11 -0.7(2) . . . 2_665 ?
C31 Pr1 Na1 C11 4.0(2) . . . 2_665 ?
O10 Na1 O1 C1 -8.8(10) . . . . ?
O4 Na1 O1 C1 148.4(8) 2_665 . . . ?
O8 Na1 O1 C1 -94.2(9) 2_665 . . . ?
O6 Na1 O1 C1 82.6(9) 2_565 . . . ?
O7 Na1 O1 C1 151.7(9) . . . . ?
C11 Na1 O1 C1 -164.8(8) 2_665 . . . ?
Pr1 Na1 O1 C1 167.4(10) . . . . ?
O10 Na1 O1 Pr1 -176.2(2) . . . . ?
O4 Na1 O1 Pr1 -19.0(6) 2_665 . . . ?
O8 Na1 O1 Pr1 98.4(2) 2_665 . . . ?
O6 Na1 O1 Pr1 -84.8(2) 2_565 . . . ?
O7 Na1 O1 Pr1 -15.72(18) . . . . ?
C11 Na1 O1 Pr1 27.8(6) 2_665 . . . ?
O3 Pr1 O1 C1 75.0(4) . . . . ?
O7 Pr1 O1 C1 -89.8(4) 2_565 . . . ?
O9 Pr1 O1 C1 -6.0(4) . . . . ?
O2 Pr1 O1 C1 -7.3(3) . . . . ?
O6 Pr1 O1 C1 -144.0(4) . . . . ?
O8 Pr1 O1 C1 153.8(4) . . . . ?
O5 Pr1 O1 C1 110.0(4) . . . . ?
O7 Pr1 O1 C1 -157.0(4) . . . . ?
C21 Pr1 O1 C1 158.5(4) . . . . ?
C31 Pr1 O1 C1 178.7(4) . . . . ?
O3 Pr1 O1 Na1 -110.9(2) . . . . ?
O7 Pr1 O1 Na1 84.3(2) 2_565 . . . ?
O9 Pr1 O1 Na1 168.17(19) . . . . ?
O2 Pr1 O1 Na1 166.8(3) . . . . ?
O6 Pr1 O1 Na1 30.2(4) . . . . ?
O8 Pr1 O1 Na1 -32.1(2) . . . . ?
O5 Pr1 O1 Na1 -75.9(3) . . . . ?
O7 Pr1 O1 Na1 17.1(2) . . . . ?
C1 Pr1 O1 Na1 174.1(5) . . . . ?
C21 Pr1 O1 Na1 -27.3(5) . . . . ?
C31 Pr1 O1 Na1 -7.2(2) . . . . ?
O3 Pr1 O2 C1 -77.3(4) . . . . ?
O7 Pr1 O2 C1 99.7(4) 2_565 . . . ?
O9 Pr1 O2 C1 -171.6(4) . . . . ?
O1 Pr1 O2 C1 7.3(3) . . . . ?
O6 Pr1 O2 C1 150.7(3) . . . . ?
O8 Pr1 O2 C1 -18.8(5) . . . . ?
O5 Pr1 O2 C1 -125.7(4) . . . . ?
O7 Pr1 O2 C1 41.2(4) . . . . ?
C21 Pr1 O2 C1 -160.4(4) . . . . ?
C31 Pr1 O2 C1 15.5(5) . . . . ?
O7 Pr1 O3 C11 -139.9(11) 2_565 . . . ?
O9 Pr1 O3 C11 -56.4(12) . . . . ?
O1 Pr1 O3 C11 174.9(12) . . . . ?
O2 Pr1 O3 C11 -131.9(12) . . . . ?
O6 Pr1 O3 C11 17.1(12) . . . . ?
O8 Pr1 O3 C11 88.0(12) . . . . ?
O5 Pr1 O3 C11 15.1(11) . . . . ?
O7 Pr1 O3 C11 112.0(11) . . . . ?
C1 Pr1 O3 C11 -158.6(12) . . . . ?
C21 Pr1 O3 C11 19.5(12) . . . . ?
C31 Pr1 O3 C11 95.0(12) . . . . ?
O3 Pr1 O5 C21 169.8(4) . . . . ?
O7 Pr1 O5 C21 -21.2(4) 2_565 . . . ?
O9 Pr1 O5 C21 -94.0(4) . . . . ?
O1 Pr1 O5 C21 134.2(4) . . . . ?
O2 Pr1 O5 C21 -141.1(3) . . . . ?
O6 Pr1 O5 C21 -8.0(3) . . . . ?
O8 Pr1 O5 C21 87.2(4) . . . . ?
O7 Pr1 O5 C21 50.7(4) . . . . ?
C1 Pr1 O5 C21 -179.7(4) . . . . ?
C31 Pr1 O5 C21 65.8(4) . . . . ?
O3 Pr1 O6 C21 5.4(4) . . . . ?
O7 Pr1 O6 C21 176.9(4) 2_565 . . . ?
O9 Pr1 O6 C21 86.6(4) . . . . ?
O1 Pr1 O6 C21 -126.5(4) . . . . ?
O2 Pr1 O6 C21 124.2(4) . . . . ?
O8 Pr1 O6 C21 -63.6(4) . . . . ?
O5 Pr1 O6 C21 8.0(3) . . . . ?
O7 Pr1 O6 C21 -113.5(4) . . . . ?
C1 Pr1 O6 C21 171.5(5) . . . . ?
C31 Pr1 O6 C21 -87.5(4) . . . . ?
O3 Pr1 O6 Na1 -151.14(17) . . . 2_565 ?
O7 Pr1 O6 Na1 20.31(16) 2_565 . . 2_565 ?
O9 Pr1 O6 Na1 -70.01(19) . . . 2_565 ?
O1 Pr1 O6 Na1 77.0(4) . . . 2_565 ?
O2 Pr1 O6 Na1 -32.3(3) . . . 2_565 ?
O8 Pr1 O6 Na1 139.9(2) . . . 2_565 ?
O5 Pr1 O6 Na1 -148.6(3) . . . 2_565 ?
O7 Pr1 O6 Na1 89.91(18) . . . 2_565 ?
C1 Pr1 O6 Na1 15.0(6) . . . 2_565 ?
C21 Pr1 O6 Na1 -156.6(5) . . . 2_565 ?
C31 Pr1 O6 Na1 115.9(2) . . . 2_565 ?
Pr1 O2 C1 O1 -13.5(6) . . . . ?
Pr1 O2 C1 C2 166.7(5) . . . . ?
Na1 O1 C1 O2 -155.1(7) . . . . ?
Pr1 O1 C1 O2 13.5(6) . . . . ?
Na1 O1 C1 C2 24.7(12) . . . . ?
Pr1 O1 C1 C2 -166.7(5) . . . . ?
Na1 O1 C1 Pr1 -168.6(9) . . . . ?
O3 Pr1 C1 O2 95.2(4) . . . . ?
O7 Pr1 C1 O2 -78.0(4) 2_565 . . . ?
O9 Pr1 C1 O2 8.3(4) . . . . ?
O1 Pr1 C1 O2 -166.9(6) . . . . ?
O6 Pr1 C1 O2 -72.8(7) . . . . ?
O8 Pr1 C1 O2 165.6(4) . . . . ?
O5 Pr1 C1 O2 84.6(5) . . . . ?
O7 Pr1 C1 O2 -144.5(4) . . . . ?
C31 Pr1 C1 O2 -168.3(4) . . . . ?
O3 Pr1 C1 O1 -97.9(4) . . . . ?
O7 Pr1 C1 O1 88.9(4) 2_565 . . . ?
O9 Pr1 C1 O1 175.2(3) . . . . ?
O2 Pr1 C1 O1 166.9(6) . . . . ?
O6 Pr1 C1 O1 94.1(6) . . . . ?
O8 Pr1 C1 O1 -27.5(4) . . . . ?
O5 Pr1 C1 O1 -108.5(4) . . . . ?
O7 Pr1 C1 O1 22.4(4) . . . . ?
C31 Pr1 C1 O1 -1.4(4) . . . . ?
O3 Pr1 C1 C2 -4(2) . . . . ?
O7 Pr1 C1 C2 -177(2) 2_565 . . . ?
O9 Pr1 C1 C2 -91(2) . . . . ?
O1 Pr1 C1 C2 94(2) . . . . ?
O2 Pr1 C1 C2 -99(2) . . . . ?
O6 Pr1 C1 C2 -171.9(18) . . . . ?
O8 Pr1 C1 C2 66(2) . . . . ?
O5 Pr1 C1 C2 -15(2) . . . . ?
O7 Pr1 C1 C2 116(2) . . . . ?
C31 Pr1 C1 C2 93(2) . . . . ?
O2 C1 C2 C3 139.9(6) . . . . ?
O1 C1 C2 C3 -39.9(8) . . . . ?
Pr1 C1 C2 C3 -127.5(19) . . . . ?
O2 C1 C2 C6 -41.0(9) . . . . ?
O1 C1 C2 C6 139.2(6) . . . . ?
Pr1 C1 C2 C6 52(2) . . . . ?
C6 C2 C3 C4 3.8(9) . . . . ?
C1 C2 C3 C4 -177.1(6) . . . . ?
C5 N1 C4 C3 -4.4(10) . . . . ?
C5 N1 C4 C4 177.4(7) . . . 2_655 ?
C2 C3 C4 N1 1.0(10) . . . . ?
C2 C3 C4 C4 179.2(7) . . . 2_655 ?
C4 N1 C5 C10 -175.5(7) . . . . ?
C4 N1 C5 C6 3.1(10) . . . . ?
C3 C2 C6 C7 172.7(6) . . . . ?
C1 C2 C6 C7 -6.4(10) . . . . ?
C3 C2 C6 C5 -4.8(9) . . . . ?
C1 C2 C6 C5 176.1(6) . . . . ?
N1 C5 C6 C2 1.4(10) . . . . ?
C10 C5 C6 C2 180.0(6) . . . . ?
N1 C5 C6 C7 -176.2(6) . . . . ?
C10 C5 C6 C7 2.4(10) . . . . ?
C2 C6 C7 C8 -179.0(7) . . . . ?
C5 C6 C7 C8 -1.5(10) . . . . ?
C6 C7 C8 C9 -0.4(12) . . . . ?
C7 C8 C9 C10 1.6(14) . . . . ?
C8 C9 C10 C5 -0.7(13) . . . . ?
N1 C5 C10 C9 177.4(8) . . . . ?
C6 C5 C10 C9 -1.2(12) . . . . ?
Na1 O4 C11 O3 31.4(8) 2_665 . . . ?
Na1 O4 C11 C12 -147.3(4) 2_665 . . . ?
Pr1 O3 C11 O4 -109.3(11) . . . . ?
Pr1 O3 C11 C12 69.4(13) . . . . ?
Pr1 O3 C11 Na1 -87.2(11) . . . 2_665 ?
O4 C11 C12 C13 129.5(7) . . . . ?
O3 C11 C12 C13 -49.2(8) . . . . ?
Na1 C11 C12 C13 75.4(9) 2_665 . . . ?
O4 C11 C12 C16 -48.4(10) . . . . ?
O3 C11 C12 C16 132.8(6) . . . . ?
Na1 C11 C12 C16 -102.5(9) 2_665 . . . ?
C16 C12 C13 C14 -1.4(9) . . . . ?
C11 C12 C13 C14 -179.6(6) . . . . ?
C15 N2 C14 C13 -4.4(10) . . . . ?
C15 N2 C14 C14 176.8(7) . . . 2_566 ?
C12 C13 C14 N2 5.5(10) . . . . ?
C12 C13 C14 C14 -175.8(7) . . . 2_566 ?
C14 N2 C15 C20 179.8(6) . . . . ?
C14 N2 C15 C16 -0.5(9) . . . . ?
C13 C12 C16 C17 178.0(6) . . . . ?
C11 C12 C16 C17 -4.1(10) . . . . ?
C13 C12 C16 C15 -3.1(9) . . . . ?
C11 C12 C16 C15 174.8(6) . . . . ?
N2 C15 C16 C12 4.3(9) . . . . ?
C20 C15 C16 C12 -176.0(6) . . . . ?
N2 C15 C16 C17 -176.7(6) . . . . ?
C20 C15 C16 C17 2.9(9) . . . . ?
C12 C16 C17 C18 176.7(7) . . . . ?
C15 C16 C17 C18 -2.3(10) . . . . ?
C16 C17 C18 C19 -1.3(11) . . . . ?
C17 C18 C19 C20 4.2(12) . . . . ?
C18 C19 C20 C15 -3.5(12) . . . . ?
N2 C15 C20 C19 179.5(7) . . . . ?
C16 C15 C20 C19 -0.1(10) . . . . ?
Pr1 O5 C21 O6 14.8(6) . . . . ?
Pr1 O5 C21 C22 -159.8(5) . . . . ?
Pr1 O6 C21 O5 -15.1(6) . . . . ?
Na1 O6 C21 O5 119.6(7) 2_565 . . . ?
Pr1 O6 C21 C22 159.5(5) . . . . ?
Na1 O6 C21 C22 -65.8(10) 2_565 . . . ?
Na1 O6 C21 Pr1 134.7(8) 2_565 . . . ?
O3 Pr1 C21 O5 -9.9(4) . . . . ?
O7 Pr1 C21 O5 162.5(3) 2_565 . . . ?
O9 Pr1 C21 O5 78.7(4) . . . . ?
O1 Pr1 C21 O5 -88.7(5) . . . . ?
O2 Pr1 C21 O5 67.5(5) . . . . ?
O6 Pr1 C21 O5 165.6(6) . . . . ?
O8 Pr1 C21 O5 -83.7(4) . . . . ?
O7 Pr1 C21 O5 -131.3(4) . . . . ?
C31 Pr1 C21 O5 -109.5(4) . . . . ?
O3 Pr1 C21 O6 -175.5(4) . . . . ?
O7 Pr1 C21 O6 -3.1(4) 2_565 . . . ?
O9 Pr1 C21 O6 -86.9(4) . . . . ?
O1 Pr1 C21 O6 105.7(5) . . . . ?
O2 Pr1 C21 O6 -98.2(5) . . . . ?
O8 Pr1 C21 O6 110.7(4) . . . . ?
O5 Pr1 C21 O6 -165.6(6) . . . . ?
O7 Pr1 C21 O6 63.1(4) . . . . ?
C31 Pr1 C21 O6 84.9(4) . . . . ?
O3 Pr1 C21 C22 90.5(14) . . . . ?
O7 Pr1 C21 C22 -97.1(14) 2_565 . . . ?
O9 Pr1 C21 C22 179.1(14) . . . . ?
O1 Pr1 C21 C22 11.7(16) . . . . ?
O2 Pr1 C21 C22 167.8(12) . . . . ?
O6 Pr1 C21 C22 -94.0(14) . . . . ?
O8 Pr1 C21 C22 16.7(13) . . . . ?
O5 Pr1 C21 C22 100.4(15) . . . . ?
O7 Pr1 C21 C22 -30.9(14) . . . . ?
C31 Pr1 C21 C22 -9.1(14) . . . . ?
O5 C21 C22 C23 128.2(6) . . . . ?
O6 C21 C22 C23 -46.6(8) . . . . ?
Pr1 C21 C22 C23 37.4(17) . . . . ?
O5 C21 C22 C26 -46.7(9) . . . . ?
O6 C21 C22 C26 138.5(6) . . . . ?
Pr1 C21 C22 C26 -137.5(12) . . . . ?
C26 C22 C23 C24 1.9(10) . . . . ?
C21 C22 C23 C24 -173.2(6) . . . . ?
C25 N3 C24 C23 1.9(10) . . . . ?
C25 N3 C24 C24 -178.0(7) . . . 2_575 ?
C22 C23 C24 N3 -3.7(10) . . . . ?
C22 C23 C24 C24 176.1(7) . . . 2_575 ?
C24 N3 C25 C30 -179.1(7) . . . . ?
C24 N3 C25 C26 1.7(10) . . . . ?
C23 C22 C26 C27 179.5(7) . . . . ?
C21 C22 C26 C27 -5.7(10) . . . . ?
C23 C22 C26 C25 1.4(9) . . . . ?
C21 C22 C26 C25 176.1(6) . . . . ?
N3 C25 C26 C22 -3.3(10) . . . . ?
C30 C25 C26 C22 177.5(6) . . . . ?
N3 C25 C26 C27 178.4(7) . . . . ?
C30 C25 C26 C27 -0.7(10) . . . . ?
C22 C26 C27 C28 -177.6(7) . . . . ?
C25 C26 C27 C28 0.5(11) . . . . ?
C26 C27 C28 C29 -0.5(13) . . . . ?
C27 C28 C29 C30 0.7(14) . . . . ?
C28 C29 C30 C25 -1.0(13) . . . . ?
N3 C25 C30 C29 -178.2(8) . . . . ?
C26 C25 C30 C29 1.0(12) . . . . ?
O3 Pr1 C31 O8 -16.6(4) . . . . ?
O7 Pr1 C31 O8 -179.0(4) 2_565 . . . ?
O9 Pr1 C31 O8 95.2(5) . . . . ?
O1 Pr1 C31 O8 -91.9(4) . . . . ?
O2 Pr1 C31 O8 -98.5(4) . . . . ?
O6 Pr1 C31 O8 106.3(4) . . . . ?
O5 Pr1 C31 O8 55.3(4) . . . . ?
O7 Pr1 C31 O8 -160.9(6) . . . . ?
C1 Pr1 C31 O8 -91.3(4) . . . . ?
C21 Pr1 C31 O8 79.5(4) . . . . ?
O3 Pr1 C31 O7 144.3(3) . . . . ?
O7 Pr1 C31 O7 -18.2(4) 2_565 . . . ?
O9 Pr1 C31 O7 -104.0(4) . . . . ?
O1 Pr1 C31 O7 68.9(3) . . . . ?
O2 Pr1 C31 O7 62.4(4) . . . . ?
O6 Pr1 C31 O7 -92.8(3) . . . . ?
O8 Pr1 C31 O7 160.9(6) . . . . ?
O5 Pr1 C31 O7 -143.8(3) . . . . ?
C1 Pr1 C31 O7 69.5(4) . . . . ?
C21 Pr1 C31 O7 -119.6(4) . . . . ?
O3 Pr1 C31 C32 -106.3(14) . . . . ?
O7 Pr1 C31 C32 91.3(14) 2_565 . . . ?
O9 Pr1 C31 C32 5.5(16) . . . . ?
O1 Pr1 C31 C32 178.4(14) . . . . ?
O2 Pr1 C31 C32 171.9(13) . . . . ?
O6 Pr1 C31 C32 16.6(14) . . . . ?
O8 Pr1 C31 C32 -89.7(15) . . . . ?
O5 Pr1 C31 C32 -34.3(14) . . . . ?
O7 Pr1 C31 C32 109.5(15) . . . . ?
C1 Pr1 C31 C32 179.0(14) . . . . ?
C21 Pr1 C31 C32 -10.1(14) . . . . ?
O8 C31 O7 Pr1 161.1(5) . . . 2_565 ?
C32 C31 O7 Pr1 -17.6(11) . . . 2_565 ?
Pr1 C31 O7 Pr1 142.5(7) . . . 2_565 ?
O8 C31 O7 Pr1 18.5(6) . . . . ?
C32 C31 O7 Pr1 -160.1(5) . . . . ?
O8 C31 O7 Na1 -74.4(6) . . . . ?
C32 C31 O7 Na1 106.9(5) . . . . ?
Pr1 C31 O7 Na1 -92.97(15) . . . . ?
O3 Pr1 O7 C31 -42.1(4) . . . . ?
O7 Pr1 O7 C31 160.2(4) 2_565 . . . ?
O9 Pr1 O7 C31 116.8(4) . . . . ?
O1 Pr1 O7 C31 -106.3(4) . . . . ?
O2 Pr1 O7 C31 -133.3(3) . . . . ?
O6 Pr1 O7 C31 80.3(3) . . . . ?
O8 Pr1 O7 C31 -10.4(3) . . . . ?
O5 Pr1 O7 C31 37.3(4) . . . . ?
C1 Pr1 O7 C31 -116.3(3) . . . . ?
C21 Pr1 O7 C31 56.8(3) . . . . ?
O3 Pr1 O7 Pr1 157.67(17) . . . 2_565 ?
O7 Pr1 O7 Pr1 0.0 2_565 . . 2_565 ?
O9 Pr1 O7 Pr1 -43.4(3) . . . 2_565 ?
O1 Pr1 O7 Pr1 93.46(19) . . . 2_565 ?
O2 Pr1 O7 Pr1 66.5(2) . . . 2_565 ?
O6 Pr1 O7 Pr1 -79.94(18) . . . 2_565 ?
O8 Pr1 O7 Pr1 -170.7(3) . . . 2_565 ?
O5 Pr1 O7 Pr1 -122.98(17) . . . 2_565 ?
C1 Pr1 O7 Pr1 83.47(19) . . . 2_565 ?
C21 Pr1 O7 Pr1 -103.41(19) . . . 2_565 ?
C31 Pr1 O7 Pr1 -160.2(4) . . . 2_565 ?
O3 Pr1 O7 Na1 52.2(2) . . . . ?
O7 Pr1 O7 Na1 -105.5(2) 2_565 . . . ?
O9 Pr1 O7 Na1 -148.9(2) . . . . ?
O1 Pr1 O7 Na1 -12.02(14) . . . . ?
O2 Pr1 O7 Na1 -39.01(19) . . . . ?
O6 Pr1 O7 Na1 174.58(16) . . . . ?
O8 Pr1 O7 Na1 83.8(2) . . . . ?
O5 Pr1 O7 Na1 131.54(14) . . . . ?
C1 Pr1 O7 Na1 -22.01(17) . . . . ?
C21 Pr1 O7 Na1 151.11(16) . . . . ?
C31 Pr1 O7 Na1 94.3(3) . . . . ?
O1 Na1 O7 C31 105.0(3) . . . . ?
O10 Na1 O7 C31 -129.2(6) . . . . ?
O4 Na1 O7 C31 -76.6(3) 2_665 . . . ?
O8 Na1 O7 C31 26.6(4) 2_665 . . . ?
O6 Na1 O7 C31 -172.4(4) 2_565 . . . ?
C11 Na1 O7 C31 -58.9(3) 2_665 . . . ?
Pr1 Na1 O7 C31 91.5(3) . . . . ?
O1 Na1 O7 Pr1 -100.67(18) . . . 2_565 ?
O10 Na1 O7 Pr1 25.1(6) . . . 2_565 ?
O4 Na1 O7 Pr1 77.69(17) 2_665 . . 2_565 ?
O8 Na1 O7 Pr1 -179.11(16) 2_665 . . 2_565 ?
O6 Na1 O7 Pr1 -18.07(15) 2_565 . . 2_565 ?
C11 Na1 O7 Pr1 95.47(17) 2_665 . . 2_565 ?
Pr1 Na1 O7 Pr1 -114.16(17) . . . 2_565 ?
O1 Na1 O7 Pr1 13.49(16) . . . . ?
O10 Na1 O7 Pr1 139.3(6) . . . . ?
O4 Na1 O7 Pr1 -168.15(16) 2_665 . . . ?
O8 Na1 O7 Pr1 -64.95(18) 2_665 . . . ?
O6 Na1 O7 Pr1 96.09(15) 2_565 . . . ?
C11 Na1 O7 Pr1 -150.38(16) 2_665 . . . ?
O7 C31 O8 Pr1 -19.6(6) . . . . ?
C32 C31 O8 Pr1 159.1(5) . . . . ?
O7 C31 O8 Na1 146.3(6) . . . 2_665 ?
C32 C31 O8 Na1 -35.1(12) . . . 2_665 ?
Pr1 C31 O8 Na1 165.8(9) . . . 2_665 ?
O3 Pr1 O8 C31 163.4(4) . . . . ?
O7 Pr1 O8 C31 1.1(5) 2_565 . . . ?
O9 Pr1 O8 C31 -121.7(4) . . . . ?
O1 Pr1 O8 C31 85.3(4) . . . . ?
O2 Pr1 O8 C31 105.5(4) . . . . ?
O6 Pr1 O8 C31 -68.4(4) . . . . ?
O5 Pr1 O8 C31 -119.8(4) . . . . ?
O7 Pr1 O8 C31 10.6(3) . . . . ?
C1 Pr1 O8 C31 97.0(4) . . . . ?
C21 Pr1 O8 C31 -92.7(4) . . . . ?
O3 Pr1 O8 Na1 -8.1(2) . . . 2_665 ?
O7 Pr1 O8 Na1 -170.45(19) 2_565 . . 2_665 ?
O9 Pr1 O8 Na1 66.7(4) . . . 2_665 ?
O1 Pr1 O8 Na1 -86.3(2) . . . 2_665 ?
O2 Pr1 O8 Na1 -66.0(3) . . . 2_665 ?
O6 Pr1 O8 Na1 120.0(2) . . . 2_665 ?
O5 Pr1 O8 Na1 68.7(2) . . . 2_665 ?
O7 Pr1 O8 Na1 -160.9(3) . . . 2_665 ?
C1 Pr1 O8 Na1 -74.5(2) . . . 2_665 ?
C21 Pr1 O8 Na1 95.8(2) . . . 2_665 ?
C31 Pr1 O8 Na1 -171.5(6) . . . 2_665 ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         3.767
_refine_diff_density_min         -1.888
_refine_diff_density_rms         0.156

# Attachment '7.cif'

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 725094'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 N3 Na Nd O10'
_chemical_formula_sum            'C32 H22 N3 Na Nd O10'
_chemical_formula_weight         775.76

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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                   7.7605(11)
_cell_length_b                   13.037(2)
_cell_length_c                   14.738(2)
_cell_angle_alpha                82.568(8)
_cell_angle_beta                 78.735(10)
_cell_angle_gamma                83.762(10)
_cell_volume                     1444.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    3971
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      27.9

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
_exptl_absorpt_coefficient_mu    1.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6825
_exptl_absorpt_correction_T_max  0.8343
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14199
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         27.83
_reflns_number_total             6670
_reflns_number_gt                6069
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc.,2005)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'CrystalStructure 3.7.0'

_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)+(0.0353P)²+2.3340P] 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         6670
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0928
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_restrained_S_all      1.274
_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
Nd1 Nd 0.09065(2) 0.485737(14) 0.127881(12) 0.00734(7) Uani 1 1 d . . .
Na1 Na 0.4058(2) 0.38467(12) -0.09827(10) 0.0159(3) Uani 1 1 d . . .
N1 N 0.4980(4) -0.0298(2) 0.1221(2) 0.0134(6) Uani 1 1 d . . .
N2 N 0.1728(4) 0.4288(2) 0.5528(2) 0.0122(6) Uani 1 1 d . . .
N3 N -0.0239(4) 1.0314(2) 0.1163(2) 0.0137(6) Uani 1 1 d . . .
O1 O 0.2732(4) 0.34182(19) 0.04984(17) 0.0124(5) Uani 1 1 d . . .
O2 O 0.0926(4) 0.29483(19) 0.17968(18) 0.0137(5) Uani 1 1 d . . .
O3 O 0.3218(4) 0.4486(2) 0.20938(18) 0.0133(5) Uani 1 1 d . . .
O4 O 0.5678(4) 0.4971(2) 0.23681(18) 0.0155(6) Uani 1 1 d . . .
O5 O 0.1006(4) 0.64972(19) 0.20631(18) 0.0123(5) Uani 1 1 d . . .
O6 O -0.1016(4) 0.65229(19) 0.11909(18) 0.0129(5) Uani 1 1 d . . .
C1 C 0.2222(5) 0.2745(3) 0.1177(2) 0.0094(7) Uani 1 1 d . . .
C2 C 0.3247(5) 0.1703(3) 0.1221(3) 0.0104(7) Uani 1 1 d . . .
C3 C 0.3812(5) 0.1252(3) 0.0411(3) 0.0109(7) Uani 1 1 d . . .
H3 H 0.3613 0.1615 -0.0166 0.013 Uiso 1 1 calc R . .
C4 C 0.4690(5) 0.0246(3) 0.0439(2) 0.0119(7) Uani 1 1 d . . .
C5 C 0.4505(5) 0.0155(3) 0.2031(3) 0.0116(7) Uani 1 1 d . . .
C6 C 0.3640(5) 0.1173(3) 0.2067(3) 0.0110(7) Uani 1 1 d . . .
C7 C 0.3302(5) 0.1605(3) 0.2929(3) 0.0148(8) Uani 1 1 d . . .
H7 H 0.2746 0.2288 0.2965 0.018 Uiso 1 1 calc R . .
C8 C 0.3770(6) 0.1046(3) 0.3705(3) 0.0176(8) Uani 1 1 d . . .
H8 H 0.3554 0.1347 0.4275 0.021 Uiso 1 1 calc R . .
C9 C 0.4572(6) 0.0026(3) 0.3668(3) 0.0197(8) Uani 1 1 d . . .
H9 H 0.4871 -0.0361 0.4216 0.024 Uiso 1 1 calc R . .
C10 C 0.4923(6) -0.0409(3) 0.2852(3) 0.0176(8) Uani 1 1 d . . .
H10 H 0.5454 -0.1100 0.2837 0.021 Uiso 1 1 calc R . .
C11 C 0.4199(5) 0.4653(3) 0.2633(2) 0.0109(7) Uani 1 1 d . . .
C12 C 0.3437(5) 0.4466(3) 0.3655(2) 0.0116(7) Uani 1 1 d . . .
C13 C 0.1766(5) 0.4928(3) 0.3922(2) 0.0111(7) Uani 1 1 d . . .
H13 H 0.1178 0.5340 0.3475 0.013 Uiso 1 1 calc R . .
C14 C 0.0930(5) 0.4786(3) 0.4864(2) 0.0104(7) Uani 1 1 d . . .
C15 C 0.3413(5) 0.3845(3) 0.5281(3) 0.0117(7) Uani 1 1 d . . .
C16 C 0.4303(5) 0.3881(3) 0.4338(2) 0.0100(7) Uani 1 1 d . . .
C17 C 0.5999(5) 0.3341(3) 0.4141(3) 0.0139(7) Uani 1 1 d . . .
H17 H 0.6589 0.3323 0.3514 0.017 Uiso 1 1 calc R . .
C18 C 0.6785(5) 0.2847(3) 0.4846(3) 0.0179(8) Uani 1 1 d . . .
H18 H 0.7922 0.2489 0.4706 0.021 Uiso 1 1 calc R . .
C19 C 0.5932(6) 0.2861(3) 0.5781(3) 0.0178(8) Uani 1 1 d . . .
H19 H 0.6519 0.2538 0.6266 0.021 Uiso 1 1 calc R . .
C20 C 0.4265(5) 0.3336(3) 0.5997(3) 0.0147(8) Uani 1 1 d . . .
H20 H 0.3682 0.3322 0.6628 0.018 Uiso 1 1 calc R . .
C21 C -0.0107(5) 0.6980(3) 0.1614(2) 0.0107(7) Uani 1 1 d . . .
C22 C -0.0249(5) 0.8145(3) 0.1506(3) 0.0113(7) Uani 1 1 d . . .
C23 C -0.0153(5) 0.8634(3) 0.0631(3) 0.0129(7) Uani 1 1 d . . .
H23 H -0.0117 0.8248 0.0123 0.015 Uiso 1 1 calc R . .
C24 C -0.0109(5) 0.9731(3) 0.0480(2) 0.0123(7) Uani 1 1 d . . .
C25 C -0.0390(5) 0.9833(3) 0.2053(3) 0.0128(7) Uani 1 1 d . . .
C26 C -0.0357(5) 0.8735(3) 0.2269(3) 0.0123(7) Uani 1 1 d . . .
C27 C -0.0467(5) 0.8297(3) 0.3208(3) 0.0153(8) Uani 1 1 d . . .
H27 H -0.0438 0.7566 0.3362 0.018 Uiso 1 1 calc R . .
C28 C -0.0615(6) 0.8933(3) 0.3893(3) 0.0186(8) Uani 1 1 d . . .
H28 H -0.0696 0.8637 0.4522 0.022 Uiso 1 1 calc R . .
C29 C -0.0650(6) 1.0025(3) 0.3681(3) 0.0199(9) Uani 1 1 d . . .
H29 H -0.0747 1.0454 0.4166 0.024 Uiso 1 1 calc R . .
C30 C -0.0545(6) 1.0463(3) 0.2786(3) 0.0179(8) Uani 1 1 d . . .
H30 H -0.0576 1.1196 0.2649 0.022 Uiso 1 1 calc R . .
C31 C 0.2538(5) 0.6137(3) -0.0407(2) 0.0103(7) Uani 1 1 d . . .
C32 C 0.2984(5) 0.7028(3) -0.1129(3) 0.0152(8) Uani 1 1 d . . .
H32A H 0.2968 0.7656 -0.0826 0.023 Uiso 1 1 calc R . .
H32B H 0.2116 0.7137 -0.1542 0.023 Uiso 1 1 calc R . .
H32C H 0.4162 0.6876 -0.1495 0.023 Uiso 1 1 calc R . .
O7 O 0.1438(3) 0.55118(19) -0.05153(17) 0.0111(5) Uani 1 1 d . . .
O8 O 0.3201(4) 0.5991(2) 0.03164(18) 0.0159(6) Uani 1 1 d . . .
O9 O -0.1187(4) 0.4741(2) 0.27538(19) 0.0133(5) Uani 1 1 d . . .
H9A H -0.123(7) 0.503(4) 0.313(4) 0.020 Uiso 1 1 d . . .
H9B H -0.232(7) 0.474(4) 0.272(3) 0.020 Uiso 1 1 d . . .
O10 O 0.5662(5) 0.2568(2) -0.1802(2) 0.0202(7) Uani 1 1 d . . .
H10A H 0.675(8) 0.260(4) -0.194(4) 0.030 Uiso 1 1 d . . .
H10B H 0.567(8) 0.211(5) -0.170(4) 0.030 Uiso 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O3 2.323(3) . ?
Nd1 O7 2.437(3) 2_565 ?
Nd1 O9 2.445(3) . ?
Nd1 O1 2.489(2) . ?
Nd1 O6 2.501(3) . ?
Nd1 O2 2.506(3) . ?
Nd1 O8 2.532(3) . ?
Nd1 O5 2.574(2) . ?
Nd1 O7 2.637(3) . ?
Nd1 C1 2.843(3) . ?
Nd1 C21 2.873(3) . ?
Nd1 C31 2.953(4) . ?
Na1 O1 2.251(3) . ?
Na1 O10 2.295(3) . ?
Na1 O4 2.383(3) 2_665 ?
Na1 O6 2.543(3) 2_565 ?
Na1 O8 2.550(3) 2_665 ?
Na1 O7 2.864(3) . ?
Na1 C11 3.103(4) 2_665 ?
Na1 Nd1 4.1158(17) 2_565 ?
N1 C4 1.318(5) . ?
N1 C5 1.368(5) . ?
N2 C14 1.322(5) . ?
N2 C15 1.372(5) . ?
N3 C24 1.321(5) . ?
N3 C25 1.368(5) . ?
O1 C1 1.273(4) . ?
O2 C1 1.250(4) . ?
O3 C11 1.254(5) . ?
O4 C11 1.236(5) . ?
O4 Na1 2.383(3) 2_665 ?
O5 C21 1.257(5) . ?
O6 C21 1.265(4) . ?
O6 Na1 2.543(3) 2_565 ?
C1 C2 1.499(5) . ?
C2 C3 1.372(5) . ?
C2 C6 1.416(5) . ?
C3 C4 1.410(5) . ?
C3 H3 0.9500 . ?
C4 C4 1.491(7) 2_655 ?
C5 C10 1.407(5) . ?
C5 C6 1.424(5) . ?
C6 C7 1.422(5) . ?
C7 C8 1.363(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.363(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.506(5) . ?
C11 Na1 3.103(4) 2_665 ?
C12 C13 1.376(5) . ?
C12 C16 1.415(5) . ?
C13 C14 1.411(5) . ?
C13 H13 0.9500 . ?
C14 C14 1.487(7) 2_566 ?
C15 C20 1.410(5) . ?
C15 C16 1.422(5) . ?
C16 C17 1.419(5) . ?
C17 C18 1.363(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.409(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.370(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.501(5) . ?
C22 C23 1.355(5) . ?
C22 C26 1.425(5) . ?
C23 C24 1.421(5) . ?
C23 H23 0.9500 . ?
C24 C24 1.483(7) 2_575 ?
C25 C30 1.418(5) . ?
C25 C26 1.425(5) . ?
C26 C27 1.418(5) . ?
C27 C28 1.367(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.416(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.358(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O8 1.256(5) . ?
C31 O7 1.287(4) . ?
C31 C32 1.491(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O7 Nd1 2.437(3) 2_565 ?
O8 Na1 2.550(3) 2_665 ?
O9 H9A 0.71(5) . ?
O9 H9B 0.89(5) . ?
O10 H10A 0.84(6) . ?
O10 H10B 0.60(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Nd1 O7 156.87(9) . 2_565 ?
O3 Nd1 O9 89.54(10) . . ?
O7 Nd1 O9 88.37(9) 2_565 . ?
O3 Nd1 O1 76.63(9) . . ?
O7 Nd1 O1 86.61(9) 2_565 . ?
O9 Nd1 O1 128.02(9) . . ?
O3 Nd1 O6 126.18(9) . . ?
O7 Nd1 O6 75.46(8) 2_565 . ?
O9 Nd1 O6 76.04(9) . . ?
O1 Nd1 O6 150.02(9) . . ?
O3 Nd1 O2 75.09(9) . . ?
O7 Nd1 O2 82.07(9) 2_565 . ?
O9 Nd1 O2 75.82(9) . . ?
O1 Nd1 O2 52.24(8) . . ?
O6 Nd1 O2 144.21(9) . . ?
O3 Nd1 O8 78.13(9) . . ?
O7 Nd1 O8 116.51(8) 2_565 . ?
O9 Nd1 O8 141.46(9) . . ?
O1 Nd1 O8 84.75(9) . . ?
O6 Nd1 O8 82.18(9) . . ?
O2 Nd1 O8 133.27(9) . . ?
O3 Nd1 O5 74.59(9) . . ?
O7 Nd1 O5 126.25(8) 2_565 . ?
O9 Nd1 O5 72.15(9) . . ?
O1 Nd1 O5 144.49(9) . . ?
O6 Nd1 O5 51.60(8) . . ?
O2 Nd1 O5 135.50(8) . . ?
O8 Nd1 O5 69.39(9) . . ?
O3 Nd1 O7 121.87(9) . . ?
O7 Nd1 O7 66.98(9) 2_565 . ?
O9 Nd1 O7 146.85(9) . . ?
O1 Nd1 O7 74.43(8) . . ?
O6 Nd1 O7 76.48(8) . . ?
O2 Nd1 O7 119.52(8) . . ?
O8 Nd1 O7 50.12(8) . . ?
O5 Nd1 O7 104.05(8) . . ?
O3 Nd1 C1 70.90(10) . . ?
O7 Nd1 C1 86.97(9) 2_565 . ?
O9 Nd1 C1 101.52(10) . . ?
O1 Nd1 C1 26.57(9) . . ?
O6 Nd1 C1 162.27(10) . . ?
O2 Nd1 C1 26.05(9) . . ?
O8 Nd1 C1 108.35(10) . . ?
O5 Nd1 C1 144.98(10) . . ?
O7 Nd1 C1 99.02(9) . . ?
O3 Nd1 C21 100.26(10) . . ?
O7 Nd1 C21 101.52(10) 2_565 . ?
O9 Nd1 C21 75.71(10) . . ?
O1 Nd1 C21 155.53(10) . . ?
O6 Nd1 C21 26.08(9) . . ?
O2 Nd1 C21 151.18(9) . . ?
O8 Nd1 C21 70.93(10) . . ?
O5 Nd1 C21 25.95(10) . . ?
O7 Nd1 C21 87.45(9) . . ?
C1 Nd1 C21 170.89(10) . . ?
O3 Nd1 C31 101.95(10) . . ?
O7 Nd1 C31 91.51(9) 2_565 . ?
O9 Nd1 C31 148.92(9) . . ?
O1 Nd1 C31 82.96(9) . . ?
O6 Nd1 C31 73.87(9) . . ?
O2 Nd1 C31 134.91(9) . . ?
O8 Nd1 C31 25.00(9) . . ?
O5 Nd1 C31 83.10(9) . . ?
O7 Nd1 C31 25.85(9) . . ?
C1 Nd1 C31 109.52(10) . . ?
C21 Nd1 C31 73.87(10) . . ?
O1 Na1 O10 118.74(12) . . ?
O1 Na1 O4 149.74(12) . 2_665 ?
O10 Na1 O4 90.24(12) . 2_665 ?
O1 Na1 O6 78.24(11) . 2_565 ?
O10 Na1 O6 97.67(12) . 2_565 ?
O4 Na1 O6 90.11(11) 2_665 2_565 ?
O1 Na1 O8 86.19(11) . 2_665 ?
O10 Na1 O8 87.60(12) . 2_665 ?
O4 Na1 O8 104.78(11) 2_665 2_665 ?
O6 Na1 O8 164.23(11) 2_565 2_665 ?
O1 Na1 O7 73.59(9) . . ?
O10 Na1 O7 159.57(12) . . ?
O4 Na1 O7 76.15(9) 2_665 . ?
O6 Na1 O7 67.67(8) 2_565 . ?
O8 Na1 O7 110.38(10) 2_665 . ?
O1 Na1 C11 154.40(11) . 2_665 ?
O10 Na1 C11 84.46(11) . 2_665 ?
O4 Na1 C11 21.28(10) 2_665 2_665 ?
O6 Na1 C11 111.15(11) 2_565 2_665 ?
O8 Na1 C11 84.07(10) 2_665 2_665 ?
O7 Na1 C11 87.76(9) . 2_665 ?
O1 Na1 Nd1 34.09(7) . . ?
O10 Na1 Nd1 152.74(10) . . ?
O4 Na1 Nd1 116.28(8) 2_665 . ?
O6 Na1 Nd1 77.22(7) 2_565 . ?
O8 Na1 Nd1 91.28(7) 2_665 . ?
O7 Na1 Nd1 41.04(5) . . ?
C11 Na1 Nd1 122.52(8) 2_665 . ?
O1 Na1 Nd1 83.39(8) . 2_565 ?
O10 Na1 Nd1 125.80(10) . 2_565 ?
O4 Na1 Nd1 71.68(8) 2_665 2_565 ?
O6 Na1 Nd1 34.99(6) 2_565 2_565 ?
O8 Na1 Nd1 145.82(8) 2_665 2_565 ?
O7 Na1 Nd1 35.45(6) . 2_565 ?
C11 Na1 Nd1 91.54(8) 2_665 2_565 ?
Nd1 Na1 Nd1 62.78(3) . 2_565 ?
C4 N1 C5 118.7(3) . . ?
C14 N2 C15 118.3(3) . . ?
C24 N3 C25 118.1(3) . . ?
C1 O1 Na1 151.3(2) . . ?
C1 O1 Nd1 92.4(2) . . ?
Na1 O1 Nd1 115.45(11) . . ?
C1 O2 Nd1 92.2(2) . . ?
C11 O3 Nd1 155.8(2) . . ?
C11 O4 Na1 114.3(2) . 2_665 ?
C21 O5 Nd1 90.4(2) . . ?
C21 O6 Nd1 93.6(2) . . ?
C21 O6 Na1 147.9(2) . 2_565 ?
Nd1 O6 Na1 109.35(10) . 2_565 ?
O2 C1 O1 121.3(3) . . ?
O2 C1 C2 120.8(3) . . ?
O1 C1 C2 117.9(3) . . ?
O2 C1 Nd1 61.77(18) . . ?
O1 C1 Nd1 61.01(17) . . ?
C2 C1 Nd1 166.8(3) . . ?
C3 C2 C6 119.3(3) . . ?
C3 C2 C1 118.5(3) . . ?
C6 C2 C1 122.2(3) . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.6(3) . . ?
N1 C4 C4 117.5(4) . 2_655 ?
C3 C4 C4 119.9(4) . 2_655 ?
N1 C5 C10 118.1(3) . . ?
N1 C5 C6 122.5(3) . . ?
C10 C5 C6 119.4(3) . . ?
C2 C6 C7 124.6(3) . . ?
C2 C6 C5 116.9(3) . . ?
C7 C6 C5 118.4(3) . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 120.5(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C5 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 H10 119.7 . . ?
O4 C11 O3 124.0(3) . . ?
O4 C11 C12 120.6(3) . . ?
O3 C11 C12 115.4(3) . . ?
O4 C11 Na1 44.41(18) . 2_665 ?
O3 C11 Na1 85.5(2) . 2_665 ?
C12 C11 Na1 148.1(2) . 2_665 ?
C13 C12 C16 119.1(3) . . ?
C13 C12 C11 115.3(3) . . ?
C16 C12 C11 125.5(3) . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
N2 C14 C13 123.0(3) . . ?
N2 C14 C14 117.8(4) . 2_566 ?
C13 C14 C14 119.3(4) . 2_566 ?
N2 C15 C20 117.8(3) . . ?
N2 C15 C16 122.4(3) . . ?
C20 C15 C16 119.8(3) . . ?
C12 C16 C17 124.1(3) . . ?
C12 C16 C15 117.4(3) . . ?
C17 C16 C15 118.5(3) . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.7(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C15 119.9(4) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
O5 C21 O6 122.4(3) . . ?
O5 C21 C22 118.6(3) . . ?
O6 C21 C22 118.8(3) . . ?
O5 C21 Nd1 63.62(18) . . ?
O6 C21 Nd1 60.35(18) . . ?
C22 C21 Nd1 162.1(2) . . ?
C23 C22 C26 119.9(3) . . ?
C23 C22 C21 117.2(3) . . ?
C26 C22 C21 122.8(3) . . ?
C22 C23 C24 119.4(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
N3 C24 C23 123.0(3) . . ?
N3 C24 C24 117.0(4) . 2_575 ?
C23 C24 C24 120.0(4) . 2_575 ?
N3 C25 C30 117.9(3) . . ?
N3 C25 C26 122.9(3) . . ?
C30 C25 C26 119.1(3) . . ?
C27 C26 C25 119.3(3) . . ?
C27 C26 C22 124.2(3) . . ?
C25 C26 C22 116.5(3) . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 121.2(4) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C25 120.5(4) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
O8 C31 O7 119.0(3) . . ?
O8 C31 C32 121.1(3) . . ?
O7 C31 C32 119.9(3) . . ?
O8 C31 Nd1 58.40(18) . . ?
O7 C31 Nd1 63.27(18) . . ?
C32 C31 Nd1 162.9(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 O7 Nd1 149.5(2) . 2_565 ?
C31 O7 Nd1 90.9(2) . . ?
Nd1 O7 Nd1 113.02(9) 2_565 . ?
C31 O7 Na1 95.2(2) . . ?
Nd1 O7 Na1 101.57(9) 2_565 . ?
Nd1 O7 Na1 93.49(8) . . ?
C31 O8 Nd1 96.6(2) . . ?
C31 O8 Na1 144.7(2) . 2_665 ?
Nd1 O8 Na1 117.60(11) . 2_665 ?
Nd1 O9 H9A 127(4) . . ?
Nd1 O9 H9B 117(3) . . ?
H9A O9 H9B 102(5) . . ?
Na1 O10 H10A 117(4) . . ?
Na1 O10 H10B 127(6) . . ?
H10A O10 H10B 97(7) . . ?

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
O3 Nd1 Na1 O1 63.40(15) . . . . ?
O7 Nd1 Na1 O1 -94.45(15) 2_565 . . . ?
O9 Nd1 Na1 O1 -24.7(2) . . . . ?
O6 Nd1 Na1 O1 -162.81(15) . . . . ?
O2 Nd1 Na1 O1 -11.57(15) . . . . ?
O8 Nd1 Na1 O1 139.87(16) . . . . ?
O5 Nd1 Na1 O1 133.06(15) . . . . ?
O7 Nd1 Na1 O1 -158.39(16) . . . . ?
C1 Nd1 Na1 O1 -3.81(16) . . . . ?
C21 Nd1 Na1 O1 166.04(16) . . . . ?
C31 Nd1 Na1 O1 168.66(17) . . . . ?
O3 Nd1 Na1 O10 69.4(2) . . . . ?
O7 Nd1 Na1 O10 -88.5(2) 2_565 . . . ?
O9 Nd1 Na1 O10 -18.8(3) . . . . ?
O1 Nd1 Na1 O10 6.0(2) . . . . ?
O6 Nd1 Na1 O10 -156.8(2) . . . . ?
O2 Nd1 Na1 O10 -5.6(2) . . . . ?
O8 Nd1 Na1 O10 145.8(3) . . . . ?
O5 Nd1 Na1 O10 139.0(2) . . . . ?
O7 Nd1 Na1 O10 -152.4(3) . . . . ?
C1 Nd1 Na1 O10 2.2(2) . . . . ?
C21 Nd1 Na1 O10 172.0(2) . . . . ?
C31 Nd1 Na1 O10 174.6(3) . . . . ?
O3 Nd1 Na1 O4 -125.07(11) . . . 2_665 ?
O7 Nd1 Na1 O4 77.08(11) 2_565 . . 2_665 ?
O9 Nd1 Na1 O4 146.8(2) . . . 2_665 ?
O1 Nd1 Na1 O4 171.53(18) . . . 2_665 ?
O6 Nd1 Na1 O4 8.72(13) . . . 2_665 ?
O2 Nd1 Na1 O4 159.95(12) . . . 2_665 ?
O8 Nd1 Na1 O4 -48.60(12) . . . 2_665 ?
O5 Nd1 Na1 O4 -55.41(13) . . . 2_665 ?
O7 Nd1 Na1 O4 13.14(11) . . . 2_665 ?
C1 Nd1 Na1 O4 167.72(14) . . . 2_665 ?
C21 Nd1 Na1 O4 -22.44(14) . . . 2_665 ?
C31 Nd1 Na1 O4 -19.81(12) . . . 2_665 ?
O3 Nd1 Na1 O6 151.23(10) . . . 2_565 ?
O7 Nd1 Na1 O6 -6.62(9) 2_565 . . 2_565 ?
O9 Nd1 Na1 O6 63.1(2) . . . 2_565 ?
O1 Nd1 Na1 O6 87.83(15) . . . 2_565 ?
O6 Nd1 Na1 O6 -74.98(11) . . . 2_565 ?
O2 Nd1 Na1 O6 76.26(9) . . . 2_565 ?
O8 Nd1 Na1 O6 -132.30(10) . . . 2_565 ?
O5 Nd1 Na1 O6 -139.11(10) . . . 2_565 ?
O7 Nd1 Na1 O6 -70.56(10) . . . 2_565 ?
C1 Nd1 Na1 O6 84.02(11) . . . 2_565 ?
C21 Nd1 Na1 O6 -106.13(12) . . . 2_565 ?
C31 Nd1 Na1 O6 -103.51(12) . . . 2_565 ?
O3 Nd1 Na1 O8 -17.87(10) . . . 2_665 ?
O7 Nd1 Na1 O8 -175.73(9) 2_565 . . 2_665 ?
O9 Nd1 Na1 O8 -106.0(2) . . . 2_665 ?
O1 Nd1 Na1 O8 -81.28(15) . . . 2_665 ?
O6 Nd1 Na1 O8 115.91(10) . . . 2_665 ?
O2 Nd1 Na1 O8 -92.85(10) . . . 2_665 ?
O8 Nd1 Na1 O8 58.59(12) . . . 2_665 ?
O5 Nd1 Na1 O8 51.78(11) . . . 2_665 ?
O7 Nd1 Na1 O8 120.33(11) . . . 2_665 ?
C1 Nd1 Na1 O8 -85.08(11) . . . 2_665 ?
C21 Nd1 Na1 O8 84.76(12) . . . 2_665 ?
C31 Nd1 Na1 O8 87.38(12) . . . 2_665 ?
O3 Nd1 Na1 O7 -138.21(10) . . . . ?
O7 Nd1 Na1 O7 63.94(11) 2_565 . . . ?
O9 Nd1 Na1 O7 133.7(2) . . . . ?
O1 Nd1 Na1 O7 158.39(16) . . . . ?
O6 Nd1 Na1 O7 -4.42(11) . . . . ?
O2 Nd1 Na1 O7 146.82(11) . . . . ?
O8 Nd1 Na1 O7 -61.74(11) . . . . ?
O5 Nd1 Na1 O7 -68.55(11) . . . . ?
C1 Nd1 Na1 O7 154.58(12) . . . . ?
C21 Nd1 Na1 O7 -35.57(13) . . . . ?
C31 Nd1 Na1 O7 -32.95(12) . . . . ?
O3 Nd1 Na1 C11 -101.65(12) . . . 2_665 ?
O7 Nd1 Na1 C11 100.49(11) 2_565 . . 2_665 ?
O9 Nd1 Na1 C11 170.2(2) . . . 2_665 ?
O1 Nd1 Na1 C11 -165.06(18) . . . 2_665 ?
O6 Nd1 Na1 C11 32.13(13) . . . 2_665 ?
O2 Nd1 Na1 C11 -176.63(12) . . . 2_665 ?
O8 Nd1 Na1 C11 -25.19(12) . . . 2_665 ?
O5 Nd1 Na1 C11 -32.00(13) . . . 2_665 ?
O7 Nd1 Na1 C11 36.55(12) . . . 2_665 ?
C1 Nd1 Na1 C11 -168.86(14) . . . 2_665 ?
C21 Nd1 Na1 C11 0.98(14) . . . 2_665 ?
C31 Nd1 Na1 C11 3.61(13) . . . 2_665 ?
O3 Nd1 Na1 Nd1 -174.66(7) . . . 2_565 ?
O7 Nd1 Na1 Nd1 27.48(6) 2_565 . . 2_565 ?
O9 Nd1 Na1 Nd1 97.2(2) . . . 2_565 ?
O1 Nd1 Na1 Nd1 121.93(13) . . . 2_565 ?
O6 Nd1 Na1 Nd1 -40.87(8) . . . 2_565 ?
O2 Nd1 Na1 Nd1 110.36(7) . . . 2_565 ?
O8 Nd1 Na1 Nd1 -98.20(8) . . . 2_565 ?
O5 Nd1 Na1 Nd1 -105.01(8) . . . 2_565 ?
O7 Nd1 Na1 Nd1 -36.46(8) . . . 2_565 ?
C1 Nd1 Na1 Nd1 118.13(9) . . . 2_565 ?
C21 Nd1 Na1 Nd1 -72.03(10) . . . 2_565 ?
C31 Nd1 Na1 Nd1 -69.40(9) . . . 2_565 ?
O10 Na1 O1 C1 -11.9(6) . . . . ?
O4 Na1 O1 C1 149.8(5) 2_665 . . . ?
O6 Na1 O1 C1 80.5(5) 2_565 . . . ?
O8 Na1 O1 C1 -97.0(5) 2_665 . . . ?
O7 Na1 O1 C1 150.4(5) . . . . ?
C11 Na1 O1 C1 -164.8(5) 2_665 . . . ?
Nd1 Na1 O1 C1 165.0(6) . . . . ?
Nd1 Na1 O1 C1 115.6(5) 2_565 . . . ?
O10 Na1 O1 Nd1 -176.89(13) . . . . ?
O4 Na1 O1 Nd1 -15.2(3) 2_665 . . . ?
O6 Na1 O1 Nd1 -84.53(12) 2_565 . . . ?
O8 Na1 O1 Nd1 97.95(13) 2_665 . . . ?
O7 Na1 O1 Nd1 -14.60(11) . . . . ?
C11 Na1 O1 Nd1 30.2(3) 2_665 . . . ?
Nd1 Na1 O1 Nd1 -49.44(11) 2_565 . . . ?
O3 Nd1 O1 C1 73.9(2) . . . . ?
O7 Nd1 O1 C1 -90.0(2) 2_565 . . . ?
O9 Nd1 O1 C1 -4.7(3) . . . . ?
O6 Nd1 O1 C1 -142.7(2) . . . . ?
O2 Nd1 O1 C1 -7.4(2) . . . . ?
O8 Nd1 O1 C1 153.0(2) . . . . ?
O5 Nd1 O1 C1 110.5(2) . . . . ?
O7 Nd1 O1 C1 -157.0(2) . . . . ?
C21 Nd1 O1 C1 159.3(2) . . . . ?
C31 Nd1 O1 C1 178.0(2) . . . . ?
O3 Nd1 O1 Na1 -113.21(14) . . . . ?
O7 Nd1 O1 Na1 82.85(13) 2_565 . . . ?
O9 Nd1 O1 Na1 168.12(12) . . . . ?
O6 Nd1 O1 Na1 30.2(2) . . . . ?
O2 Nd1 O1 Na1 165.45(18) . . . . ?
O8 Nd1 O1 Na1 -34.18(13) . . . . ?
O5 Nd1 O1 Na1 -76.66(19) . . . . ?
O7 Nd1 O1 Na1 15.82(12) . . . . ?
C1 Nd1 O1 Na1 172.9(3) . . . . ?
C21 Nd1 O1 Na1 -27.8(3) . . . . ?
C31 Nd1 O1 Na1 -9.10(13) . . . . ?
O3 Nd1 O2 C1 -76.9(2) . . . . ?
O7 Nd1 O2 C1 99.4(2) 2_565 . . . ?
O9 Nd1 O2 C1 -170.3(2) . . . . ?
O1 Nd1 O2 C1 7.6(2) . . . . ?
O6 Nd1 O2 C1 150.6(2) . . . . ?
O8 Nd1 O2 C1 -19.8(3) . . . . ?
O5 Nd1 O2 C1 -125.4(2) . . . . ?
O7 Nd1 O2 C1 41.6(2) . . . . ?
C21 Nd1 O2 C1 -161.1(2) . . . . ?
C31 Nd1 O2 C1 15.2(3) . . . . ?
O7 Nd1 O3 C11 -151.4(5) 2_565 . . . ?
O9 Nd1 O3 C11 -66.6(6) . . . . ?
O1 Nd1 O3 C11 164.0(6) . . . . ?
O6 Nd1 O3 C11 5.6(6) . . . . ?
O2 Nd1 O3 C11 -142.0(6) . . . . ?
O8 Nd1 O3 C11 76.6(6) . . . . ?
O5 Nd1 O3 C11 5.0(6) . . . . ?
O7 Nd1 O3 C11 102.2(6) . . . . ?
C1 Nd1 O3 C11 -169.0(6) . . . . ?
C21 Nd1 O3 C11 8.8(6) . . . . ?
C31 Nd1 O3 C11 84.3(6) . . . . ?
O3 Nd1 O5 C21 171.5(2) . . . . ?
O7 Nd1 O5 C21 -19.8(2) 2_565 . . . ?
O9 Nd1 O5 C21 -94.0(2) . . . . ?
O1 Nd1 O5 C21 134.5(2) . . . . ?
O6 Nd1 O5 C21 -7.9(2) . . . . ?
O2 Nd1 O5 C21 -140.0(2) . . . . ?
O8 Nd1 O5 C21 88.6(2) . . . . ?
O7 Nd1 O5 C21 51.7(2) . . . . ?
C1 Nd1 O5 C21 -178.6(2) . . . . ?
C31 Nd1 O5 C21 67.0(2) . . . . ?
O3 Nd1 O6 C21 7.0(2) . . . . ?
O7 Nd1 O6 C21 177.9(2) 2_565 . . . ?
O9 Nd1 O6 C21 86.0(2) . . . . ?
O1 Nd1 O6 C21 -127.0(2) . . . . ?
O2 Nd1 O6 C21 125.0(2) . . . . ?
O8 Nd1 O6 C21 -62.0(2) . . . . ?
O5 Nd1 O6 C21 7.84(19) . . . . ?
O7 Nd1 O6 C21 -112.8(2) . . . . ?
C1 Nd1 O6 C21 170.1(3) . . . . ?
C31 Nd1 O6 C21 -86.1(2) . . . . ?
O3 Nd1 O6 Na1 -150.12(10) . . . 2_565 ?
O7 Nd1 O6 Na1 20.75(10) 2_565 . . 2_565 ?
O9 Nd1 O6 Na1 -71.21(12) . . . 2_565 ?
O1 Nd1 O6 Na1 75.9(2) . . . 2_565 ?
O2 Nd1 O6 Na1 -32.13(19) . . . 2_565 ?
O8 Nd1 O6 Na1 140.83(11) . . . 2_565 ?
O5 Nd1 O6 Na1 -149.32(15) . . . 2_565 ?
O7 Nd1 O6 Na1 90.07(11) . . . 2_565 ?
C1 Nd1 O6 Na1 12.9(4) . . . 2_565 ?
C21 Nd1 O6 Na1 -157.2(3) . . . 2_565 ?
C31 Nd1 O6 Na1 116.69(12) . . . 2_565 ?
Nd1 O2 C1 O1 -13.8(4) . . . . ?
Nd1 O2 C1 C2 165.1(3) . . . . ?
Na1 O1 C1 O2 -152.6(4) . . . . ?
Nd1 O1 C1 O2 13.9(4) . . . . ?
Na1 O1 C1 C2 28.4(7) . . . . ?
Nd1 O1 C1 C2 -165.1(3) . . . . ?
Na1 O1 C1 Nd1 -166.5(5) . . . . ?
O3 Nd1 C1 O2 95.1(2) . . . . ?
O7 Nd1 C1 O2 -78.1(2) 2_565 . . . ?
O9 Nd1 C1 O2 9.6(2) . . . . ?
O1 Nd1 C1 O2 -166.6(4) . . . . ?
O6 Nd1 C1 O2 -70.5(4) . . . . ?
O8 Nd1 C1 O2 164.9(2) . . . . ?
O5 Nd1 C1 O2 84.9(3) . . . . ?
O7 Nd1 C1 O2 -144.2(2) . . . . ?
C21 Nd1 C1 O2 81.0(7) . . . . ?
C31 Nd1 C1 O2 -168.6(2) . . . . ?
O3 Nd1 C1 O1 -98.4(2) . . . . ?
O7 Nd1 C1 O1 88.5(2) 2_565 . . . ?
O9 Nd1 C1 O1 176.2(2) . . . . ?
O6 Nd1 C1 O1 96.0(4) . . . . ?
O2 Nd1 C1 O1 166.6(4) . . . . ?
O8 Nd1 C1 O1 -28.5(2) . . . . ?
O5 Nd1 C1 O1 -108.5(2) . . . . ?
O7 Nd1 C1 O1 22.4(2) . . . . ?
C21 Nd1 C1 O1 -112.5(6) . . . . ?
C31 Nd1 C1 O1 -2.1(2) . . . . ?
O3 Nd1 C1 C2 -9.7(11) . . . . ?
O7 Nd1 C1 C2 177.2(11) 2_565 . . . ?
O9 Nd1 C1 C2 -95.1(11) . . . . ?
O1 Nd1 C1 C2 88.7(11) . . . . ?
O6 Nd1 C1 C2 -175.2(9) . . . . ?
O2 Nd1 C1 C2 -104.7(11) . . . . ?
O8 Nd1 C1 C2 60.2(11) . . . . ?
O5 Nd1 C1 C2 -19.8(12) . . . . ?
O7 Nd1 C1 C2 111.1(11) . . . . ?
C21 Nd1 C1 C2 -23.8(15) . . . . ?
C31 Nd1 C1 C2 86.6(11) . . . . ?
O2 C1 C2 C3 139.8(4) . . . . ?
O1 C1 C2 C3 -41.3(5) . . . . ?
Nd1 C1 C2 C3 -122.9(10) . . . . ?
O2 C1 C2 C6 -40.0(5) . . . . ?
O1 C1 C2 C6 138.9(4) . . . . ?
Nd1 C1 C2 C6 57.4(12) . . . . ?
C6 C2 C3 C4 3.4(6) . . . . ?
C1 C2 C3 C4 -176.4(3) . . . . ?
C5 N1 C4 C3 -4.0(6) . . . . ?
C5 N1 C4 C4 176.7(4) . . . 2_655 ?
C2 C3 C4 N1 0.9(6) . . . . ?
C2 C3 C4 C4 -179.9(4) . . . 2_655 ?
C4 N1 C5 C10 -176.1(4) . . . . ?
C4 N1 C5 C6 2.9(6) . . . . ?
C3 C2 C6 C7 172.7(4) . . . . ?
C1 C2 C6 C7 -7.5(6) . . . . ?
C3 C2 C6 C5 -4.4(5) . . . . ?
C1 C2 C6 C5 175.4(3) . . . . ?
N1 C5 C6 C2 1.3(6) . . . . ?
C10 C5 C6 C2 -179.8(4) . . . . ?
N1 C5 C6 C7 -175.9(4) . . . . ?
C10 C5 C6 C7 3.0(6) . . . . ?
C2 C6 C7 C8 -178.2(4) . . . . ?
C5 C6 C7 C8 -1.2(6) . . . . ?
C6 C7 C8 C9 -1.0(6) . . . . ?
C7 C8 C9 C10 1.3(7) . . . . ?
C8 C9 C10 C5 0.6(7) . . . . ?
N1 C5 C10 C9 176.2(4) . . . . ?
C6 C5 C10 C9 -2.7(6) . . . . ?
Na1 O4 C11 O3 34.7(4) 2_665 . . . ?
Na1 O4 C11 C12 -143.6(3) 2_665 . . . ?
Nd1 O3 C11 O4 -99.9(6) . . . . ?
Nd1 O3 C11 C12 78.5(7) . . . . ?
Nd1 O3 C11 Na1 -76.3(6) . . . 2_665 ?
O4 C11 C12 C13 128.7(4) . . . . ?
O3 C11 C12 C13 -49.8(5) . . . . ?
Na1 C11 C12 C13 76.9(6) 2_665 . . . ?
O4 C11 C12 C16 -50.3(5) . . . . ?
O3 C11 C12 C16 131.3(4) . . . . ?
Na1 C11 C12 C16 -102.0(5) 2_665 . . . ?
C16 C12 C13 C14 -1.8(5) . . . . ?
C11 C12 C13 C14 179.1(3) . . . . ?
C15 N2 C14 C13 -3.3(5) . . . . ?
C15 N2 C14 C14 176.8(4) . . . 2_566 ?
C12 C13 C14 N2 5.2(6) . . . . ?
C12 C13 C14 C14 -174.9(4) . . . 2_566 ?
C14 N2 C15 C20 178.6(3) . . . . ?
C14 N2 C15 C16 -1.8(5) . . . . ?
C13 C12 C16 C17 177.7(3) . . . . ?
C11 C12 C16 C17 -3.3(6) . . . . ?
C13 C12 C16 C15 -2.9(5) . . . . ?
C11 C12 C16 C15 176.1(3) . . . . ?
N2 C15 C16 C12 4.9(5) . . . . ?
C20 C15 C16 C12 -175.5(3) . . . . ?
N2 C15 C16 C17 -175.7(3) . . . . ?
C20 C15 C16 C17 3.9(5) . . . . ?
C12 C16 C17 C18 176.0(4) . . . . ?
C15 C16 C17 C18 -3.4(5) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C17 C18 C19 C20 2.7(6) . . . . ?
C18 C19 C20 C15 -2.1(6) . . . . ?
N2 C15 C20 C19 178.4(4) . . . . ?
C16 C15 C20 C19 -1.2(6) . . . . ?
Nd1 O5 C21 O6 14.6(4) . . . . ?
Nd1 O5 C21 C22 -160.0(3) . . . . ?
Nd1 O6 C21 O5 -15.0(4) . . . . ?
Na1 O6 C21 O5 121.4(4) 2_565 . . . ?
Nd1 O6 C21 C22 159.5(3) . . . . ?
Na1 O6 C21 C22 -64.0(6) 2_565 . . . ?
Na1 O6 C21 Nd1 136.4(4) 2_565 . . . ?
O3 Nd1 C21 O5 -8.4(2) . . . . ?
O7 Nd1 C21 O5 163.8(2) 2_565 . . . ?
O9 Nd1 C21 O5 78.5(2) . . . . ?
O1 Nd1 C21 O5 -88.6(3) . . . . ?
O6 Nd1 C21 O5 165.9(3) . . . . ?
O2 Nd1 C21 O5 69.3(3) . . . . ?
O8 Nd1 C21 O5 -81.9(2) . . . . ?
O7 Nd1 C21 O5 -130.3(2) . . . . ?
C1 Nd1 C21 O5 5.2(8) . . . . ?
C31 Nd1 C21 O5 -108.0(2) . . . . ?
O3 Nd1 C21 O6 -174.2(2) . . . . ?
O7 Nd1 C21 O6 -2.1(2) 2_565 . . . ?
O9 Nd1 C21 O6 -87.4(2) . . . . ?
O1 Nd1 C21 O6 105.5(3) . . . . ?
O2 Nd1 C21 O6 -96.6(3) . . . . ?
O8 Nd1 C21 O6 112.2(2) . . . . ?
O5 Nd1 C21 O6 -165.9(3) . . . . ?
O7 Nd1 C21 O6 63.8(2) . . . . ?
C1 Nd1 C21 O6 -160.7(6) . . . . ?
C31 Nd1 C21 O6 86.2(2) . . . . ?
O3 Nd1 C21 C22 93.5(9) . . . . ?
O7 Nd1 C21 C22 -94.3(9) 2_565 . . . ?
O9 Nd1 C21 C22 -179.6(9) . . . . ?
O1 Nd1 C21 C22 13.3(10) . . . . ?
O6 Nd1 C21 C22 -92.3(9) . . . . ?
O2 Nd1 C21 C22 171.2(8) . . . . ?
O8 Nd1 C21 C22 20.0(8) . . . . ?
O5 Nd1 C21 C22 101.9(9) . . . . ?
O7 Nd1 C21 C22 -28.5(9) . . . . ?
C1 Nd1 C21 C22 107.0(10) . . . . ?
C31 Nd1 C21 C22 -6.1(8) . . . . ?
O5 C21 C22 C23 127.7(4) . . . . ?
O6 C21 C22 C23 -47.1(5) . . . . ?
Nd1 C21 C22 C23 35.1(10) . . . . ?
O5 C21 C22 C26 -48.0(5) . . . . ?
O6 C21 C22 C26 137.2(4) . . . . ?
Nd1 C21 C22 C26 -140.6(7) . . . . ?
C26 C22 C23 C24 1.9(6) . . . . ?
C21 C22 C23 C24 -174.0(3) . . . . ?
C25 N3 C24 C23 1.3(6) . . . . ?
C25 N3 C24 C24 -178.2(4) . . . 2_575 ?
C22 C23 C24 N3 -3.3(6) . . . . ?
C22 C23 C24 C24 176.2(4) . . . 2_575 ?
C24 N3 C25 C30 -179.4(4) . . . . ?
C24 N3 C25 C26 2.0(6) . . . . ?
N3 C25 C26 C27 178.1(4) . . . . ?
C30 C25 C26 C27 -0.5(6) . . . . ?
N3 C25 C26 C22 -3.1(6) . . . . ?
C30 C25 C26 C22 178.3(4) . . . . ?
C23 C22 C26 C27 179.8(4) . . . . ?
C21 C22 C26 C27 -4.6(6) . . . . ?
C23 C22 C26 C25 1.1(5) . . . . ?
C21 C22 C26 C25 176.7(3) . . . . ?
C25 C26 C27 C28 0.5(6) . . . . ?
C22 C26 C27 C28 -178.2(4) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C27 C28 C29 C30 0.4(7) . . . . ?
C28 C29 C30 C25 -0.4(7) . . . . ?
N3 C25 C30 C29 -178.2(4) . . . . ?
C26 C25 C30 C29 0.5(6) . . . . ?
O3 Nd1 C31 O8 -18.0(2) . . . . ?
O7 Nd1 C31 O8 -179.1(2) 2_565 . . . ?
O9 Nd1 C31 O8 91.6(3) . . . . ?
O1 Nd1 C31 O8 -92.7(2) . . . . ?
O6 Nd1 C31 O8 106.5(2) . . . . ?
O2 Nd1 C31 O8 -98.8(2) . . . . ?
O5 Nd1 C31 O8 54.6(2) . . . . ?
O7 Nd1 C31 O8 -161.2(3) . . . . ?
C1 Nd1 C31 O8 -91.7(2) . . . . ?
C21 Nd1 C31 O8 79.4(2) . . . . ?
O3 Nd1 C31 O7 143.24(19) . . . . ?
O7 Nd1 C31 O7 -17.8(2) 2_565 . . . ?
O9 Nd1 C31 O7 -107.2(2) . . . . ?
O1 Nd1 C31 O7 68.6(2) . . . . ?
O6 Nd1 C31 O7 -92.2(2) . . . . ?
O2 Nd1 C31 O7 62.5(2) . . . . ?
O8 Nd1 C31 O7 161.2(3) . . . . ?
O5 Nd1 C31 O7 -144.2(2) . . . . ?
C1 Nd1 C31 O7 69.5(2) . . . . ?
C21 Nd1 C31 O7 -119.4(2) . . . . ?
O3 Nd1 C31 C32 -111.8(9) . . . . ?
O7 Nd1 C31 C32 87.2(9) 2_565 . . . ?
O9 Nd1 C31 C32 -2.2(10) . . . . ?
O1 Nd1 C31 C32 173.6(9) . . . . ?
O6 Nd1 C31 C32 12.8(9) . . . . ?
O2 Nd1 C31 C32 167.5(9) . . . . ?
O8 Nd1 C31 C32 -93.8(9) . . . . ?
O5 Nd1 C31 C32 -39.2(9) . . . . ?
O7 Nd1 C31 C32 105.0(10) . . . . ?
C1 Nd1 C31 C32 174.5(9) . . . . ?
C21 Nd1 C31 C32 -14.4(9) . . . . ?
O8 C31 O7 Nd1 161.1(3) . . . 2_565 ?
C32 C31 O7 Nd1 -18.0(6) . . . 2_565 ?
Nd1 C31 O7 Nd1 142.9(4) . . . 2_565 ?
O8 C31 O7 Nd1 18.3(3) . . . . ?
C32 C31 O7 Nd1 -160.9(3) . . . . ?
O8 C31 O7 Na1 -75.3(3) . . . . ?
C32 C31 O7 Na1 105.5(3) . . . . ?
Nd1 C31 O7 Na1 -93.58(9) . . . . ?
O3 Nd1 O7 C31 -43.6(2) . . . . ?
O7 Nd1 O7 C31 160.6(3) 2_565 . . . ?
O9 Nd1 O7 C31 115.6(2) . . . . ?
O1 Nd1 O7 C31 -106.5(2) . . . . ?
O6 Nd1 O7 C31 80.9(2) . . . . ?
O2 Nd1 O7 C31 -133.8(2) . . . . ?
O8 Nd1 O7 C31 -10.21(19) . . . . ?
O5 Nd1 O7 C31 36.8(2) . . . . ?
C1 Nd1 O7 C31 -116.6(2) . . . . ?
C21 Nd1 O7 C31 56.9(2) . . . . ?
O3 Nd1 O7 Nd1 155.84(10) . . . 2_565 ?
O7 Nd1 O7 Nd1 0.0 2_565 . . 2_565 ?
O9 Nd1 O7 Nd1 -45.0(2) . . . 2_565 ?
O1 Nd1 O7 Nd1 92.96(11) . . . 2_565 ?
O6 Nd1 O7 Nd1 -79.72(11) . . . 2_565 ?
O2 Nd1 O7 Nd1 65.62(13) . . . 2_565 ?
O8 Nd1 O7 Nd1 -170.78(16) . . . 2_565 ?
O5 Nd1 O7 Nd1 -123.78(10) . . . 2_565 ?
C1 Nd1 O7 Nd1 82.79(12) . . . 2_565 ?
C21 Nd1 O7 Nd1 -103.66(12) . . . 2_565 ?
C31 Nd1 O7 Nd1 -160.6(3) . . . 2_565 ?
O3 Nd1 O7 Na1 51.70(11) . . . . ?
O7 Nd1 O7 Na1 -104.14(12) 2_565 . . . ?
O9 Nd1 O7 Na1 -149.13(14) . . . . ?
O1 Nd1 O7 Na1 -11.18(8) . . . . ?
O6 Nd1 O7 Na1 176.14(10) . . . . ?
O2 Nd1 O7 Na1 -38.52(12) . . . . ?
O8 Nd1 O7 Na1 85.08(12) . . . . ?
O5 Nd1 O7 Na1 132.09(8) . . . . ?
C1 Nd1 O7 Na1 -21.35(10) . . . . ?
C21 Nd1 O7 Na1 152.20(10) . . . . ?
C31 Nd1 O7 Na1 95.3(2) . . . . ?
O1 Na1 O7 C31 103.6(2) . . . . ?
O10 Na1 O7 C31 -126.2(4) . . . . ?
O4 Na1 O7 C31 -76.7(2) 2_665 . . . ?
O6 Na1 O7 C31 -172.6(2) 2_565 . . . ?
O8 Na1 O7 C31 24.2(2) 2_665 . . . ?
C11 Na1 O7 C31 -58.6(2) 2_665 . . . ?
Nd1 Na1 O7 C31 91.2(2) . . . . ?
Nd1 Na1 O7 C31 -154.4(2) 2_565 . . . ?
O1 Na1 O7 Nd1 -101.93(11) . . . 2_565 ?
O10 Na1 O7 Nd1 28.2(4) . . . 2_565 ?
O4 Na1 O7 Nd1 77.76(10) 2_665 . . 2_565 ?
O6 Na1 O7 Nd1 -18.17(9) 2_565 . . 2_565 ?
O8 Na1 O7 Nd1 178.64(9) 2_665 . . 2_565 ?
C11 Na1 O7 Nd1 95.81(10) 2_665 . . 2_565 ?
Nd1 Na1 O7 Nd1 -114.36(11) . . . 2_565 ?
O1 Na1 O7 Nd1 12.43(9) . . . . ?
O10 Na1 O7 Nd1 142.6(3) . . . . ?
O4 Na1 O7 Nd1 -167.88(10) 2_665 . . . ?
O6 Na1 O7 Nd1 96.18(9) 2_565 . . . ?
O8 Na1 O7 Nd1 -67.00(10) 2_665 . . . ?
C11 Na1 O7 Nd1 -149.83(10) 2_665 . . . ?
Nd1 Na1 O7 Nd1 114.36(11) 2_565 . . . ?
O7 C31 O8 Nd1 -19.2(3) . . . . ?
C32 C31 O8 Nd1 159.9(3) . . . . ?
O7 C31 O8 Na1 147.1(3) . . . 2_665 ?
C32 C31 O8 Na1 -33.8(6) . . . 2_665 ?
Nd1 C31 O8 Na1 166.3(4) . . . 2_665 ?
O3 Nd1 O8 C31 162.0(2) . . . . ?
O7 Nd1 O8 C31 1.0(2) 2_565 . . . ?
O9 Nd1 O8 C31 -124.1(2) . . . . ?
O1 Nd1 O8 C31 84.6(2) . . . . ?
O6 Nd1 O8 C31 -68.4(2) . . . . ?
O2 Nd1 O8 C31 106.0(2) . . . . ?
O5 Nd1 O8 C31 -120.2(2) . . . . ?
O7 Nd1 O8 C31 10.53(19) . . . . ?
C1 Nd1 O8 C31 97.0(2) . . . . ?
C21 Nd1 O8 C31 -92.6(2) . . . . ?
O3 Nd1 O8 Na1 -9.10(12) . . . 2_665 ?
O7 Nd1 O8 Na1 -170.07(11) 2_565 . . 2_665 ?
O9 Nd1 O8 Na1 64.8(2) . . . 2_665 ?
O1 Nd1 O8 Na1 -86.51(13) . . . 2_665 ?
O6 Nd1 O8 Na1 120.53(13) . . . 2_665 ?
O2 Nd1 O8 Na1 -65.12(17) . . . 2_665 ?
O5 Nd1 O8 Na1 68.71(12) . . . 2_665 ?
O7 Nd1 O8 Na1 -160.58(18) . . . 2_665 ?
C1 Nd1 O8 Na1 -74.14(14) . . . 2_665 ?
C21 Nd1 O8 Na1 96.28(14) . . . 2_665 ?
C31 Nd1 O8 Na1 -171.1(3) . . . 2_665 ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.039
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.184

# Attachment '8.cif'

data_YNa
_database_code_depnum_ccdc_archive 'CCDC 725095'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 N3 Na O10 Y'
_chemical_formula_sum            'C32 H22 N3 Na O10 Y'
_chemical_formula_weight         720.43

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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                   7.77900(10)
_cell_length_b                   12.9907(2)
_cell_length_c                   14.6997(2)
_cell_angle_alpha                83.5510(10)
_cell_angle_beta                 79.4210(10)
_cell_angle_gamma                82.9530(10)
_cell_volume                     1443.04(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5019
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      27.60

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             730
_exptl_absorpt_coefficient_mu    2.104
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3205
_exptl_absorpt_correction_T_max  0.8841
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10116
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         27.61
_reflns_number_total             6580
_reflns_number_gt                5844
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0336P)²+0.8247P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6580
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0745
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
Y1 Y 0.09319(2) 0.489265(14) 0.127366(13) 0.01945(6) Uani 1 1 d . . .
Na1 Na 0.41356(15) 0.38780(8) -0.09617(6) 0.0449(3) Uani 1 1 d . . .
N1 N 0.4967(3) -0.02773(14) 0.12212(13) 0.0312(4) Uani 1 1 d . . .
N2 N 0.1750(2) 0.42675(15) 0.55138(12) 0.0281(4) Uani 1 1 d . . .
N3 N -0.0235(3) 1.03252(14) 0.11689(13) 0.0319(4) Uani 1 1 d . . .
O1 O 0.27954(19) 0.35003(11) 0.05118(9) 0.0269(3) Uani 1 1 d . . .
O2 O 0.0989(2) 0.30459(11) 0.17782(11) 0.0323(3) Uani 1 1 d . . .
O3 O 0.3166(2) 0.45872(13) 0.20733(10) 0.0320(3) Uani 1 1 d . . .
O4 O 0.5636(2) 0.50068(14) 0.23725(10) 0.0372(4) Uani 1 1 d . . .
O5 O 0.1008(2) 0.65012(11) 0.20547(10) 0.0286(3) Uani 1 1 d . . .
O6 O -0.0914(2) 0.65249(11) 0.11248(10) 0.0303(3) Uani 1 1 d . . .
C1 C 0.2287(3) 0.28313(15) 0.11643(14) 0.0239(4) Uani 1 1 d . . .
C2 C 0.3284(3) 0.17625(15) 0.12065(14) 0.0241(4) Uani 1 1 d . . .
C3 C 0.3840(3) 0.12894(15) 0.04033(14) 0.0258(4) Uani 1 1 d . . .
H3 H 0.3655 0.1641 -0.0163 0.031 Uiso 1 1 calc R . .
C4 C 0.4698(3) 0.02620(15) 0.04368(14) 0.0259(4) Uani 1 1 d . . .
C5 C 0.4503(3) 0.02025(17) 0.20281(15) 0.0296(5) Uani 1 1 d . . .
C6 C 0.3663(3) 0.12326(16) 0.20600(14) 0.0263(4) Uani 1 1 d . . .
C7 C 0.3326(3) 0.16795(18) 0.29223(16) 0.0345(5) Uani 1 1 d . . .
H7 H 0.2799 0.2360 0.2954 0.041 Uiso 1 1 calc R . .
C8 C 0.3766(4) 0.1124(2) 0.36990(17) 0.0426(6) Uani 1 1 d . . .
H8 H 0.3557 0.1431 0.4256 0.051 Uiso 1 1 calc R . .
C9 C 0.4537(4) 0.0084(2) 0.36693(17) 0.0463(6) Uani 1 1 d . . .
H9 H 0.4800 -0.0296 0.4210 0.056 Uiso 1 1 calc R . .
C10 C 0.4896(4) -0.03653(19) 0.28553(17) 0.0409(6) Uani 1 1 d . . .
H10 H 0.5404 -0.1051 0.2842 0.049 Uiso 1 1 calc R . .
C11 C 0.4164(3) 0.47048(15) 0.26234(13) 0.0227(4) Uani 1 1 d . . .
C12 C 0.3416(3) 0.44998(16) 0.36433(13) 0.0225(4) Uani 1 1 d . . .
C13 C 0.1757(3) 0.49417(17) 0.39243(14) 0.0262(4) Uani 1 1 d . . .
H13 H 0.1159 0.5351 0.3497 0.031 Uiso 1 1 calc R . .
C14 C 0.0930(3) 0.47851(16) 0.48621(13) 0.0254(4) Uani 1 1 d . . .
C15 C 0.3441(3) 0.38335(16) 0.52507(14) 0.0260(4) Uani 1 1 d . . .
C16 C 0.4336(3) 0.39017(16) 0.43097(13) 0.0235(4) Uani 1 1 d . . .
C17 C 0.6042(3) 0.33837(17) 0.41054(15) 0.0313(5) Uani 1 1 d . . .
H17 H 0.6620 0.3395 0.3492 0.038 Uiso 1 1 calc R . .
C18 C 0.6857(3) 0.28659(19) 0.47944(17) 0.0387(6) Uani 1 1 d . . .
H18 H 0.7988 0.2534 0.4648 0.046 Uiso 1 1 calc R . .
C19 C 0.6000(3) 0.2831(2) 0.57256(17) 0.0399(6) Uani 1 1 d . . .
H19 H 0.6578 0.2488 0.6192 0.048 Uiso 1 1 calc R . .
C20 C 0.4329(3) 0.32936(19) 0.59498(15) 0.0349(5) Uani 1 1 d . . .
H20 H 0.3767 0.3255 0.6566 0.042 Uiso 1 1 calc R . .
C21 C -0.0077(3) 0.69859(15) 0.15850(13) 0.0244(4) Uani 1 1 d . . .
C22 C -0.0251(3) 0.81535(15) 0.14933(14) 0.0246(4) Uani 1 1 d . . .
C23 C -0.0158(3) 0.86462(16) 0.06200(14) 0.0271(4) Uani 1 1 d . . .
H23 H -0.0130 0.8266 0.0117 0.033 Uiso 1 1 calc R . .
C24 C -0.0105(3) 0.97367(16) 0.04797(14) 0.0283(4) Uani 1 1 d . . .
C25 C -0.0384(3) 0.98535(17) 0.20541(15) 0.0300(5) Uani 1 1 d . . .
C26 C -0.0354(3) 0.87535(16) 0.22602(14) 0.0268(4) Uani 1 1 d . . .
C27 C -0.0475(3) 0.83323(18) 0.31986(15) 0.0346(5) Uani 1 1 d . . .
H27 H -0.0454 0.7616 0.3346 0.042 Uiso 1 1 calc R . .
C28 C -0.0621(4) 0.8975(2) 0.38858(17) 0.0443(6) Uani 1 1 d . . .
H28 H -0.0703 0.8693 0.4500 0.053 Uiso 1 1 calc R . .
C29 C -0.0650(4) 1.0062(2) 0.36801(17) 0.0474(7) Uani 1 1 d . . .
H29 H -0.0747 1.0488 0.4159 0.057 Uiso 1 1 calc R . .
C30 C -0.0536(4) 1.04913(19) 0.27904(17) 0.0409(6) Uani 1 1 d . . .
H30 H -0.0559 1.1210 0.2663 0.049 Uiso 1 1 calc R . .
C31 C 0.2387(3) 0.61094(15) -0.04336(13) 0.0230(4) Uani 1 1 d . . .
C32 C 0.2877(3) 0.69998(18) -0.11311(16) 0.0340(5) Uani 1 1 d . . .
H32A H 0.2911 0.7603 -0.0815 0.051 Uiso 1 1 calc R . .
H32B H 0.2022 0.7149 -0.1535 0.051 Uiso 1 1 calc R . .
H32C H 0.4014 0.6820 -0.1491 0.051 Uiso 1 1 calc R . .
O7 O 0.13224(19) 0.54994(11) -0.05658(10) 0.0293(3) Uani 1 1 d . . .
O8 O 0.3020(2) 0.59517(13) 0.03011(10) 0.0342(4) Uani 1 1 d . . .
O9 O -0.11356(19) 0.47967(12) 0.26590(10) 0.0305(3) Uani 1 1 d . . .
H9A H -0.1131 0.5076 0.3154 0.037 Uiso 1 1 d R . .
H9B H -0.2207 0.4832 0.2598 0.037 Uiso 1 1 d R . .
O10 O 0.5664(2) 0.25456(14) -0.17755(13) 0.0483(5) Uani 1 1 d . . .
H10A H 0.6736 0.2665 -0.1890 0.058 Uiso 1 1 d R . .
H10B H 0.5657 0.1901 -0.1595 0.058 Uiso 1 1 d R . .


_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
Y1 O3 2.2441(15) . ?
Y1 O7 2.3293(15) 2_565 ?
Y1 O9 2.3535(14) . ?
Y1 O8 2.4142(15) . ?
Y1 O1 2.4172(14) . ?
Y1 O6 2.4229(14) . ?
Y1 O2 2.4277(14) . ?
Y1 O5 2.5064(14) . ?
Y1 O7 2.7025(15) . ?
Y1 C1 2.7657(19) . ?
Na1 O1 2.2533(16) . ?
Na1 O10 2.298(2) . ?
Na1 O4 2.3841(18) 2_665 ?
Na1 O8 2.6163(19) 2_665 ?
Na1 O6 2.6798(19) 2_565 ?
Na1 O7 2.8707(18) . ?
N1 C4 1.317(3) . ?
N1 C5 1.371(3) . ?
N2 C14 1.323(3) . ?
N2 C15 1.371(3) . ?
N3 C24 1.318(3) . ?
N3 C25 1.366(3) . ?
O1 C1 1.261(2) . ?
O2 C1 1.250(2) . ?
O3 C11 1.252(2) . ?
O4 C11 1.234(3) . ?
O5 C21 1.253(2) . ?
O6 C21 1.260(3) . ?
C1 C2 1.506(3) . ?
C2 C3 1.367(3) . ?
C2 C6 1.424(3) . ?
C3 C4 1.417(3) . ?
C3 H3 0.9300 . ?
C4 C4 1.493(4) 2_655 ?
C5 C10 1.413(3) . ?
C5 C6 1.417(3) . ?
C6 C7 1.421(3) . ?
C7 C8 1.356(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.412(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.358(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.512(3) . ?
C12 C13 1.357(3) . ?
C12 C16 1.423(3) . ?
C13 C14 1.414(3) . ?
C13 H13 0.9300 . ?
C14 C14 1.486(4) 2_566 ?
C15 C20 1.416(3) . ?
C15 C16 1.428(3) . ?
C16 C17 1.408(3) . ?
C17 C18 1.363(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.407(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.362(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.499(3) . ?
C22 C23 1.362(3) . ?
C22 C26 1.426(3) . ?
C23 C24 1.413(3) . ?
C23 H23 0.9300 . ?
C24 C24 1.486(4) 2_575 ?
C25 C30 1.415(3) . ?
C25 C26 1.425(3) . ?
C26 C27 1.416(3) . ?
C27 C28 1.362(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.408(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.355(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O8 1.254(2) . ?
C31 O7 1.267(2) . ?
C31 C32 1.494(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O9 H9A 0.8499 . ?
O9 H9B 0.8500 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Y1 O7 157.33(6) . 2_565 ?
O3 Y1 O9 91.14(5) . . ?
O7 Y1 O9 85.38(5) 2_565 . ?
O3 Y1 O8 79.90(6) . . ?
O7 Y1 O8 115.13(5) 2_565 . ?
O9 Y1 O8 144.53(5) . . ?
O3 Y1 O1 76.88(5) . . ?
O7 Y1 O1 87.94(5) 2_565 . ?
O9 Y1 O1 128.96(5) . . ?
O8 Y1 O1 82.58(5) . . ?
O3 Y1 O6 125.57(5) . . ?
O7 Y1 O6 75.54(5) 2_565 . ?
O9 Y1 O6 77.65(5) . . ?
O8 Y1 O6 80.01(6) . . ?
O1 Y1 O6 147.91(5) . . ?
O3 Y1 O2 76.37(6) . . ?
O7 Y1 O2 81.09(5) 2_565 . ?
O9 Y1 O2 75.31(5) . . ?
O8 Y1 O2 133.70(5) . . ?
O1 Y1 O2 53.67(5) . . ?
O6 Y1 O2 145.38(5) . . ?
O3 Y1 O5 72.74(5) . . ?
O7 Y1 O5 126.91(5) 2_565 . ?
O9 Y1 O5 73.10(5) . . ?
O8 Y1 O5 71.46(5) . . ?
O1 Y1 O5 142.78(5) . . ?
O6 Y1 O5 52.95(5) . . ?
O2 Y1 O5 134.74(5) . . ?
O3 Y1 O7 123.90(5) . . ?
O7 Y1 O7 65.95(6) 2_565 . ?
O9 Y1 O7 143.66(5) . . ?
O8 Y1 O7 49.68(5) . . ?
O1 Y1 O7 74.16(5) . . ?
O6 Y1 O7 74.00(5) . . ?
O2 Y1 O7 118.74(5) . . ?
O5 Y1 O7 105.88(5) . . ?
O3 Y1 C1 72.05(6) . . ?
O7 Y1 C1 86.74(6) 2_565 . ?
O9 Y1 C1 101.93(6) . . ?
O8 Y1 C1 107.59(6) . . ?
O1 Y1 C1 27.10(5) . . ?
O6 Y1 C1 162.27(6) . . ?
O2 Y1 C1 26.87(5) . . ?
O5 Y1 C1 144.31(5) . . ?
O7 Y1 C1 98.36(5) . . ?
O3 Y1 C21 98.90(6) . . ?
O7 Y1 C21 102.05(6) 2_565 . ?
O9 Y1 C21 76.68(6) . . ?
O8 Y1 C21 71.03(6) . . ?
O1 Y1 C21 153.59(5) . . ?
O6 Y1 C21 26.69(6) . . ?
O2 Y1 C21 151.46(5) . . ?
O5 Y1 C21 26.59(5) . . ?
O7 Y1 C21 87.56(5) . . ?
C1 Y1 C21 170.88(6) . . ?
O3 Y1 C31 103.76(6) . . ?
O7 Y1 C31 90.33(5) 2_565 . ?
O9 Y1 C31 148.78(5) . . ?
O8 Y1 C31 24.81(5) . . ?
O1 Y1 C31 81.61(5) . . ?
O6 Y1 C31 71.35(5) . . ?
O2 Y1 C31 134.51(5) . . ?
O5 Y1 C31 85.19(5) . . ?
O7 Y1 C31 25.60(5) . . ?
C1 Y1 C31 108.69(6) . . ?
C21 Y1 C31 74.03(5) . . ?
O1 Na1 O10 118.68(7) . . ?
O1 Na1 O4 149.95(7) . 2_665 ?
O10 Na1 O4 89.22(7) . 2_665 ?
O1 Na1 O8 87.85(6) . 2_665 ?
O10 Na1 O8 88.51(7) . 2_665 ?
O4 Na1 O8 104.92(6) 2_665 2_665 ?
O1 Na1 O6 75.58(6) . 2_565 ?
O10 Na1 O6 96.68(7) . 2_565 ?
O4 Na1 O6 91.21(6) 2_665 2_565 ?
O8 Na1 O6 163.16(6) 2_665 2_565 ?
O1 Na1 O7 73.20(5) . . ?
O10 Na1 O7 154.65(7) . . ?
O4 Na1 O7 76.75(6) 2_665 . ?
O8 Na1 O7 115.29(6) 2_665 . ?
O6 Na1 O7 63.17(5) 2_565 . ?
O1 Na1 C11 155.31(7) . 2_665 ?
O10 Na1 C11 84.33(7) . 2_665 ?
O4 Na1 C11 21.63(5) 2_665 2_665 ?
O8 Na1 C11 83.72(6) 2_665 2_665 ?
O6 Na1 C11 112.67(6) 2_565 2_665 ?
O7 Na1 C11 89.52(5) . 2_665 ?
O1 Na1 Y1 32.61(4) . . ?
O10 Na1 Y1 150.88(6) . . ?
O4 Na1 Y1 118.10(5) 2_665 . ?
O8 Na1 Y1 93.44(4) 2_665 . ?
O6 Na1 Y1 74.30(4) 2_565 . ?
O7 Na1 Y1 42.64(3) . . ?
C11 Na1 Y1 124.77(5) 2_665 . ?
O1 Na1 H10A 125.1 . . ?
O10 Na1 H10A 17.8 . . ?
O4 Na1 H10A 84.9 2_665 . ?
O8 Na1 H10A 73.1 2_665 . ?
O6 Na1 H10A 113.9 2_565 . ?
O7 Na1 H10A 161.2 . . ?
C11 Na1 H10A 74.3 2_665 . ?
Y1 Na1 H10A 156.1 . . ?
C4 N1 C5 118.40(18) . . ?
C14 N2 C15 117.93(17) . . ?
C24 N3 C25 118.34(18) . . ?
C1 O1 Na1 149.44(13) . . ?
C1 O1 Y1 92.04(11) . . ?
Na1 O1 Y1 117.24(6) . . ?
C1 O2 Y1 91.81(12) . . ?
C11 O3 Y1 160.21(14) . . ?
C11 O4 Na1 112.99(13) . 2_665 ?
C21 O5 Y1 89.92(12) . . ?
C21 O6 Y1 93.61(12) . . ?
C21 O6 Na1 143.89(14) . 2_565 ?
Y1 O6 Na1 108.88(6) . 2_565 ?
O2 C1 O1 121.15(18) . . ?
O2 C1 C2 119.86(18) . . ?
O1 C1 C2 118.99(17) . . ?
O2 C1 Y1 61.33(10) . . ?
O1 C1 Y1 60.86(10) . . ?
C2 C1 Y1 168.89(14) . . ?
C3 C2 C6 119.20(18) . . ?
C3 C2 C1 119.05(18) . . ?
C6 C2 C1 121.75(18) . . ?
C2 C3 C4 119.77(19) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.63(19) . . ?
N1 C4 C4 117.2(2) . 2_655 ?
C3 C4 C4 120.1(2) . 2_655 ?
N1 C5 C10 117.7(2) . . ?
N1 C5 C6 122.80(19) . . ?
C10 C5 C6 119.5(2) . . ?
C5 C6 C7 118.4(2) . . ?
C5 C6 C2 116.95(18) . . ?
C7 C6 C2 124.60(19) . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 120.6(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C5 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
O4 C11 O3 123.64(19) . . ?
O4 C11 C12 120.87(18) . . ?
O3 C11 C12 115.43(18) . . ?
O4 C11 Na1 45.38(10) . 2_665 ?
O3 C11 Na1 82.65(12) . 2_665 ?
C12 C11 Na1 151.31(14) . 2_665 ?
C13 C12 C16 119.21(18) . . ?
C13 C12 C11 116.13(17) . . ?
C16 C12 C11 124.65(17) . . ?
C12 C13 C14 120.50(19) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
N2 C14 C13 122.56(18) . . ?
N2 C14 C14 118.0(2) . 2_566 ?
C13 C14 C14 119.4(2) . 2_566 ?
N2 C15 C20 117.96(18) . . ?
N2 C15 C16 123.04(18) . . ?
C20 C15 C16 119.00(19) . . ?
C17 C16 C12 124.81(18) . . ?
C17 C16 C15 118.59(18) . . ?
C12 C16 C15 116.60(18) . . ?
C18 C17 C16 120.9(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 120.5(2) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
O5 C21 O6 122.00(18) . . ?
O5 C21 C22 118.80(18) . . ?
O6 C21 C22 118.92(18) . . ?
O5 C21 Y1 63.50(10) . . ?
O6 C21 Y1 59.70(10) . . ?
C22 C21 Y1 163.34(14) . . ?
C23 C22 C26 119.31(18) . . ?
C23 C22 C21 117.36(18) . . ?
C26 C22 C21 123.10(18) . . ?
C22 C23 C24 119.86(19) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
N3 C24 C23 122.87(19) . . ?
N3 C24 C24 117.4(2) . 2_575 ?
C23 C24 C24 119.7(2) . 2_575 ?
N3 C25 C30 118.0(2) . . ?
N3 C25 C26 122.82(19) . . ?
C30 C25 C26 119.2(2) . . ?
C27 C26 C22 124.50(19) . . ?
C27 C26 C25 118.82(19) . . ?
C22 C26 C25 116.66(18) . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 121.0(2) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 120.5(2) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C25 120.4(2) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
O8 C31 O7 118.40(18) . . ?
O8 C31 C32 120.46(19) . . ?
O7 C31 C32 121.14(19) . . ?
O8 C31 Y1 53.92(10) . . ?
O7 C31 Y1 67.13(11) . . ?
C32 C31 Y1 162.31(14) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 O7 Y1 151.93(14) . 2_565 ?
C31 O7 Y1 87.27(12) . . ?
Y1 O7 Y1 114.06(6) 2_565 . ?
C31 O7 Na1 91.24(12) . . ?
Y1 O7 Na1 105.56(6) 2_565 . ?
Y1 O7 Na1 91.33(5) . . ?
C31 O8 Y1 101.27(12) . . ?
C31 O8 Na1 141.90(13) . 2_665 ?
Y1 O8 Na1 115.82(6) . 2_665 ?
Y1 O9 H9A 127.6 . . ?
Y1 O9 H9B 116.2 . . ?
H9A O9 H9B 106.1 . . ?
Na1 O10 H10A 106.7 . . ?
Na1 O10 H10B 125.1 . . ?
H10A O10 H10B 106.4 . . ?

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
O3 Y1 Na1 O1 63.77(9) . . . . ?
O7 Y1 Na1 O1 -94.12(9) 2_565 . . . ?
O9 Y1 Na1 O1 -28.40(14) . . . . ?
O8 Y1 Na1 O1 141.99(9) . . . . ?
O6 Y1 Na1 O1 -164.54(9) . . . . ?
O2 Y1 Na1 O1 -12.53(9) . . . . ?
O5 Y1 Na1 O1 131.26(9) . . . . ?
O7 Y1 Na1 O1 -154.91(10) . . . . ?
C1 Y1 Na1 O1 -4.91(9) . . . . ?
C21 Y1 Na1 O1 164.48(9) . . . . ?
C31 Y1 Na1 O1 171.69(10) . . . . ?
O3 Y1 Na1 O10 76.30(14) . . . . ?
O7 Y1 Na1 O10 -81.59(14) 2_565 . . . ?
O9 Y1 Na1 O10 -15.88(19) . . . . ?
O8 Y1 Na1 O10 154.52(15) . . . . ?
O1 Y1 Na1 O10 12.53(13) . . . . ?
O6 Y1 Na1 O10 -152.01(13) . . . . ?
O2 Y1 Na1 O10 0.00(14) . . . . ?
O5 Y1 Na1 O10 143.78(13) . . . . ?
O7 Y1 Na1 O10 -142.38(15) . . . . ?
C1 Y1 Na1 O10 7.61(13) . . . . ?
C21 Y1 Na1 O10 177.00(13) . . . . ?
C31 Y1 Na1 O10 -175.79(15) . . . . ?
O3 Y1 Na1 O4 -125.75(7) . . . 2_665 ?
O7 Y1 Na1 O4 76.36(7) 2_565 . . 2_665 ?
O9 Y1 Na1 O4 142.08(11) . . . 2_665 ?
O8 Y1 Na1 O4 -47.53(7) . . . 2_665 ?
O1 Y1 Na1 O4 170.48(11) . . . 2_665 ?
O6 Y1 Na1 O4 5.94(8) . . . 2_665 ?
O2 Y1 Na1 O4 157.95(7) . . . 2_665 ?
O5 Y1 Na1 O4 -58.26(8) . . . 2_665 ?
O7 Y1 Na1 O4 15.57(7) . . . 2_665 ?
C1 Y1 Na1 O4 165.57(8) . . . 2_665 ?
C21 Y1 Na1 O4 -25.04(9) . . . 2_665 ?
C31 Y1 Na1 O4 -17.83(7) . . . 2_665 ?
O3 Y1 Na1 O8 -16.81(6) . . . 2_665 ?
O7 Y1 Na1 O8 -174.70(5) 2_565 . . 2_665 ?
O9 Y1 Na1 O8 -108.99(11) . . . 2_665 ?
O8 Y1 Na1 O8 61.40(7) . . . 2_665 ?
O1 Y1 Na1 O8 -80.59(9) . . . 2_665 ?
O6 Y1 Na1 O8 114.87(6) . . . 2_665 ?
O2 Y1 Na1 O8 -93.12(6) . . . 2_665 ?
O5 Y1 Na1 O8 50.67(6) . . . 2_665 ?
O7 Y1 Na1 O8 124.50(6) . . . 2_665 ?
C1 Y1 Na1 O8 -85.50(6) . . . 2_665 ?
C21 Y1 Na1 O8 83.89(7) . . . 2_665 ?
C31 Y1 Na1 O8 91.10(7) . . . 2_665 ?
O3 Y1 Na1 O6 151.45(6) . . . 2_565 ?
O7 Y1 Na1 O6 -6.44(5) 2_565 . . 2_565 ?
O9 Y1 Na1 O6 59.27(11) . . . 2_565 ?
O8 Y1 Na1 O6 -130.34(6) . . . 2_565 ?
O1 Y1 Na1 O6 87.67(9) . . . 2_565 ?
O6 Y1 Na1 O6 -76.86(6) . . . 2_565 ?
O2 Y1 Na1 O6 75.14(5) . . . 2_565 ?
O5 Y1 Na1 O6 -141.07(5) . . . 2_565 ?
O7 Y1 Na1 O6 -67.24(6) . . . 2_565 ?
C1 Y1 Na1 O6 82.76(6) . . . 2_565 ?
C21 Y1 Na1 O6 -107.85(7) . . . 2_565 ?
C31 Y1 Na1 O6 -100.64(6) . . . 2_565 ?
O3 Y1 Na1 O7 -141.32(6) . . . . ?
O7 Y1 Na1 O7 60.79(7) 2_565 . . . ?
O9 Y1 Na1 O7 126.51(11) . . . . ?
O8 Y1 Na1 O7 -63.10(6) . . . . ?
O1 Y1 Na1 O7 154.91(10) . . . . ?
O6 Y1 Na1 O7 -9.63(6) . . . . ?
O2 Y1 Na1 O7 142.38(6) . . . . ?
O5 Y1 Na1 O7 -73.83(6) . . . . ?
C1 Y1 Na1 O7 150.00(7) . . . . ?
C21 Y1 Na1 O7 -40.61(7) . . . . ?
C31 Y1 Na1 O7 -33.40(7) . . . . ?
O3 Y1 Na1 C11 -101.56(7) . . . 2_665 ?
O7 Y1 Na1 C11 100.55(7) 2_565 . . 2_665 ?
O9 Y1 Na1 C11 166.27(11) . . . 2_665 ?
O8 Y1 Na1 C11 -23.34(7) . . . 2_665 ?
O1 Y1 Na1 C11 -165.33(11) . . . 2_665 ?
O6 Y1 Na1 C11 30.13(8) . . . 2_665 ?
O2 Y1 Na1 C11 -177.86(7) . . . 2_665 ?
O5 Y1 Na1 C11 -34.07(8) . . . 2_665 ?
O7 Y1 Na1 C11 39.76(7) . . . 2_665 ?
C1 Y1 Na1 C11 -170.24(8) . . . 2_665 ?
C21 Y1 Na1 C11 -0.85(9) . . . 2_665 ?
C31 Y1 Na1 C11 6.35(7) . . . 2_665 ?
O10 Na1 O1 C1 -11.2(3) . . . . ?
O4 Na1 O1 C1 145.0(3) 2_665 . . . ?
O8 Na1 O1 C1 -98.3(3) 2_665 . . . ?
O6 Na1 O1 C1 78.6(3) 2_565 . . . ?
O7 Na1 O1 C1 144.5(3) . . . . ?
C11 Na1 O1 C1 -168.2(2) 2_665 . . . ?
Y1 Na1 O1 C1 161.9(3) . . . . ?
O10 Na1 O1 Y1 -173.09(7) . . . . ?
O4 Na1 O1 Y1 -16.94(19) 2_665 . . . ?
O8 Na1 O1 Y1 99.79(7) 2_665 . . . ?
O6 Na1 O1 Y1 -83.31(7) 2_565 . . . ?
O7 Na1 O1 Y1 -17.46(7) . . . . ?
C11 Na1 O1 Y1 29.9(2) 2_665 . . . ?
O3 Y1 O1 C1 76.16(12) . . . . ?
O7 Y1 O1 C1 -86.87(12) 2_565 . . . ?
O9 Y1 O1 C1 -4.50(14) . . . . ?
O8 Y1 O1 C1 157.46(12) . . . . ?
O6 Y1 O1 C1 -145.03(12) . . . . ?
O2 Y1 O1 C1 -6.42(11) . . . . ?
O5 Y1 O1 C1 112.02(13) . . . . ?
O7 Y1 O1 C1 -152.43(12) . . . . ?
C21 Y1 O1 C1 159.72(13) . . . . ?
C31 Y1 O1 C1 -177.51(12) . . . . ?
O3 Y1 O1 Na1 -112.92(9) . . . . ?
O7 Y1 O1 Na1 84.05(8) 2_565 . . . ?
O9 Y1 O1 Na1 166.42(7) . . . . ?
O8 Y1 O1 Na1 -31.62(8) . . . . ?
O6 Y1 O1 Na1 25.89(14) . . . . ?
O2 Y1 O1 Na1 164.50(11) . . . . ?
O5 Y1 O1 Na1 -77.06(10) . . . . ?
O7 Y1 O1 Na1 18.49(7) . . . . ?
C1 Y1 O1 Na1 170.92(16) . . . . ?
C21 Y1 O1 Na1 -29.36(16) . . . . ?
C31 Y1 O1 Na1 -6.59(8) . . . . ?
O3 Y1 O2 C1 -77.12(12) . . . . ?
O7 Y1 O2 C1 100.50(13) 2_565 . . . ?
O9 Y1 O2 C1 -171.98(13) . . . . ?
O8 Y1 O2 C1 -15.91(16) . . . . ?
O1 Y1 O2 C1 6.48(11) . . . . ?
O6 Y1 O2 C1 148.27(12) . . . . ?
O5 Y1 O2 C1 -125.04(12) . . . . ?
O7 Y1 O2 C1 44.32(14) . . . . ?
C21 Y1 O2 C1 -160.64(13) . . . . ?
C31 Y1 O2 C1 18.89(16) . . . . ?
O7 Y1 O3 C11 -142.7(4) 2_565 . . . ?
O9 Y1 O3 C11 -62.0(4) . . . . ?
O8 Y1 O3 C11 83.4(4) . . . . ?
O1 Y1 O3 C11 168.1(4) . . . . ?
O6 Y1 O3 C11 13.6(4) . . . . ?
O2 Y1 O3 C11 -136.6(4) . . . . ?
O5 Y1 O3 C11 9.9(4) . . . . ?
O7 Y1 O3 C11 107.7(4) . . . . ?
C1 Y1 O3 C11 -164.2(4) . . . . ?
C21 Y1 O3 C11 14.7(4) . . . . ?
C31 Y1 O3 C11 90.3(4) . . . . ?
O3 Y1 O5 C21 169.37(13) . . . . ?
O7 Y1 O5 C21 -23.45(14) 2_565 . . . ?
O9 Y1 O5 C21 -93.96(12) . . . . ?
O8 Y1 O5 C21 84.51(12) . . . . ?
O1 Y1 O5 C21 132.68(12) . . . . ?
O6 Y1 O5 C21 -6.87(11) . . . . ?
O2 Y1 O5 C21 -141.58(11) . . . . ?
O7 Y1 O5 C21 48.11(12) . . . . ?
C1 Y1 O5 C21 179.06(12) . . . . ?
C31 Y1 O5 C21 63.34(12) . . . . ?
O3 Y1 O6 C21 2.42(14) . . . . ?
O7 Y1 O6 C21 173.21(13) 2_565 . . . ?
O9 Y1 O6 C21 84.86(12) . . . . ?
O8 Y1 O6 C21 -67.40(12) . . . . ?
O1 Y1 O6 C21 -125.54(13) . . . . ?
O2 Y1 O6 C21 124.15(13) . . . . ?
O5 Y1 O6 C21 6.84(11) . . . . ?
O7 Y1 O6 C21 -118.13(12) . . . . ?
C1 Y1 O6 C21 175.44(17) . . . . ?
C31 Y1 O6 C21 -91.43(12) . . . . ?
O3 Y1 O6 Na1 -148.88(6) . . . 2_565 ?
O7 Y1 O6 Na1 21.91(6) 2_565 . . 2_565 ?
O9 Y1 O6 Na1 -66.44(6) . . . 2_565 ?
O8 Y1 O6 Na1 141.30(7) . . . 2_565 ?
O1 Y1 O6 Na1 83.16(11) . . . 2_565 ?
O2 Y1 O6 Na1 -27.16(12) . . . 2_565 ?
O5 Y1 O6 Na1 -144.46(8) . . . 2_565 ?
O7 Y1 O6 Na1 90.56(6) . . . 2_565 ?
C1 Y1 O6 Na1 24.1(2) . . . 2_565 ?
C21 Y1 O6 Na1 -151.30(15) . . . 2_565 ?
C31 Y1 O6 Na1 117.26(7) . . . 2_565 ?
Y1 O2 C1 O1 -11.7(2) . . . . ?
Y1 O2 C1 C2 167.33(16) . . . . ?
Na1 O1 C1 O2 -152.2(2) . . . . ?
Y1 O1 C1 O2 11.8(2) . . . . ?
Na1 O1 C1 C2 28.7(4) . . . . ?
Y1 O1 C1 C2 -167.28(16) . . . . ?
Na1 O1 C1 Y1 -164.0(3) . . . . ?
O3 Y1 C1 O2 95.23(13) . . . . ?
O7 Y1 C1 O2 -76.64(12) 2_565 . . . ?
O9 Y1 C1 O2 7.93(13) . . . . ?
O8 Y1 C1 O2 168.00(12) . . . . ?
O1 Y1 C1 O2 -168.5(2) . . . . ?
O6 Y1 C1 O2 -78.8(2) . . . . ?
O5 Y1 C1 O2 85.50(15) . . . . ?
O7 Y1 C1 O2 -141.75(12) . . . . ?
C31 Y1 C1 O2 -165.89(12) . . . . ?
O3 Y1 C1 O1 -96.28(12) . . . . ?
O7 Y1 C1 O1 91.85(12) 2_565 . . . ?
O9 Y1 C1 O1 176.42(11) . . . . ?
O8 Y1 C1 O1 -23.50(13) . . . . ?
O6 Y1 C1 O1 89.7(2) . . . . ?
O2 Y1 C1 O1 168.5(2) . . . . ?
O5 Y1 C1 O1 -106.00(13) . . . . ?
O7 Y1 C1 O1 26.75(12) . . . . ?
C31 Y1 C1 O1 2.60(13) . . . . ?
O3 Y1 C1 C2 -4.0(7) . . . . ?
O7 Y1 C1 C2 -175.8(7) 2_565 . . . ?
O9 Y1 C1 C2 -91.3(7) . . . . ?
O8 Y1 C1 C2 68.8(7) . . . . ?
O1 Y1 C1 C2 92.3(8) . . . . ?
O6 Y1 C1 C2 -178.0(7) . . . . ?
O2 Y1 C1 C2 -99.2(8) . . . . ?
O5 Y1 C1 C2 -13.7(8) . . . . ?
O7 Y1 C1 C2 119.1(7) . . . . ?
C31 Y1 C1 C2 94.9(7) . . . . ?
O2 C1 C2 C3 139.0(2) . . . . ?
O1 C1 C2 C3 -42.0(3) . . . . ?
Y1 C1 C2 C3 -128.1(7) . . . . ?
O2 C1 C2 C6 -41.0(3) . . . . ?
O1 C1 C2 C6 138.1(2) . . . . ?
Y1 C1 C2 C6 51.9(8) . . . . ?
C6 C2 C3 C4 3.3(3) . . . . ?
C1 C2 C3 C4 -176.65(19) . . . . ?
C5 N1 C4 C3 -4.5(3) . . . . ?
C5 N1 C4 C4 176.8(2) . . . 2_655 ?
C2 C3 C4 N1 1.2(3) . . . . ?
C2 C3 C4 C4 179.8(2) . . . 2_655 ?
C4 N1 C5 C10 -176.3(2) . . . . ?
C4 N1 C5 C6 3.4(3) . . . . ?
N1 C5 C6 C7 -176.5(2) . . . . ?
C10 C5 C6 C7 3.2(3) . . . . ?
N1 C5 C6 C2 0.9(3) . . . . ?
C10 C5 C6 C2 -179.4(2) . . . . ?
C3 C2 C6 C5 -4.2(3) . . . . ?
C1 C2 C6 C5 175.79(19) . . . . ?
C3 C2 C6 C7 173.0(2) . . . . ?
C1 C2 C6 C7 -7.0(3) . . . . ?
C5 C6 C7 C8 -1.4(4) . . . . ?
C2 C6 C7 C8 -178.5(2) . . . . ?
C6 C7 C8 C9 -1.2(4) . . . . ?
C7 C8 C9 C10 1.9(4) . . . . ?
C8 C9 C10 C5 0.0(4) . . . . ?
N1 C5 C10 C9 177.2(2) . . . . ?
C6 C5 C10 C9 -2.6(4) . . . . ?
Na1 O4 C11 O3 29.3(3) 2_665 . . . ?
Na1 O4 C11 C12 -147.77(15) 2_665 . . . ?
Y1 O3 C11 O4 -103.5(4) . . . . ?
Y1 O3 C11 C12 73.7(5) . . . . ?
Y1 O3 C11 Na1 -83.0(4) . . . 2_665 ?
O4 C11 C12 C13 130.5(2) . . . . ?
O3 C11 C12 C13 -46.7(3) . . . . ?
Na1 C11 C12 C13 78.3(3) 2_665 . . . ?
O4 C11 C12 C16 -48.4(3) . . . . ?
O3 C11 C12 C16 134.4(2) . . . . ?
Na1 C11 C12 C16 -100.6(3) 2_665 . . . ?
C16 C12 C13 C14 -1.9(3) . . . . ?
C11 C12 C13 C14 179.14(19) . . . . ?
C15 N2 C14 C13 -2.8(3) . . . . ?
C15 N2 C14 C14 177.3(2) . . . 2_566 ?
C12 C13 C14 N2 4.4(3) . . . . ?
C12 C13 C14 C14 -175.7(2) . . . 2_566 ?
C14 N2 C15 C20 179.0(2) . . . . ?
C14 N2 C15 C16 -1.0(3) . . . . ?
C13 C12 C16 C17 178.4(2) . . . . ?
C11 C12 C16 C17 -2.7(3) . . . . ?
C13 C12 C16 C15 -1.7(3) . . . . ?
C11 C12 C16 C15 177.19(19) . . . . ?
N2 C15 C16 C17 -176.8(2) . . . . ?
C20 C15 C16 C17 3.1(3) . . . . ?
N2 C15 C16 C12 3.3(3) . . . . ?
C20 C15 C16 C12 -176.8(2) . . . . ?
C12 C16 C17 C18 177.0(2) . . . . ?
C15 C16 C17 C18 -2.9(3) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C17 C18 C19 C20 1.4(4) . . . . ?
C18 C19 C20 C15 -1.1(4) . . . . ?
N2 C15 C20 C19 178.8(2) . . . . ?
C16 C15 C20 C19 -1.2(4) . . . . ?
Y1 O5 C21 O6 12.5(2) . . . . ?
Y1 O5 C21 C22 -161.35(16) . . . . ?
Y1 O6 C21 O5 -13.0(2) . . . . ?
Na1 O6 C21 O5 116.6(2) 2_565 . . . ?
Y1 O6 C21 C22 160.88(16) . . . . ?
Na1 O6 C21 C22 -69.6(3) 2_565 . . . ?
Na1 O6 C21 Y1 129.6(2) 2_565 . . . ?
O3 Y1 C21 O5 -10.27(12) . . . . ?
O7 Y1 C21 O5 161.01(11) 2_565 . . . ?
O9 Y1 C21 O5 78.79(12) . . . . ?
O8 Y1 C21 O5 -86.29(12) . . . . ?
O1 Y1 C21 O5 -88.67(16) . . . . ?
O6 Y1 C21 O5 167.7(2) . . . . ?
O2 Y1 C21 O5 67.52(18) . . . . ?
O7 Y1 C21 O5 -134.22(12) . . . . ?
C31 Y1 C21 O5 -112.14(12) . . . . ?
O3 Y1 C21 O6 -178.01(12) . . . . ?
O7 Y1 C21 O6 -6.72(13) 2_565 . . . ?
O9 Y1 C21 O6 -88.95(12) . . . . ?
O8 Y1 C21 O6 105.97(12) . . . . ?
O1 Y1 C21 O6 103.60(16) . . . . ?
O2 Y1 C21 O6 -100.22(15) . . . . ?
O5 Y1 C21 O6 -167.7(2) . . . . ?
O7 Y1 C21 O6 58.05(12) . . . . ?
C31 Y1 C21 O6 80.13(12) . . . . ?
O3 Y1 C21 C22 91.9(5) . . . . ?
O7 Y1 C21 C22 -96.8(5) 2_565 . . . ?
O9 Y1 C21 C22 -179.0(5) . . . . ?
O8 Y1 C21 C22 15.9(5) . . . . ?
O1 Y1 C21 C22 13.5(6) . . . . ?
O6 Y1 C21 C22 -90.1(5) . . . . ?
O2 Y1 C21 C22 169.7(5) . . . . ?
O5 Y1 C21 C22 102.2(5) . . . . ?
O7 Y1 C21 C22 -32.0(5) . . . . ?
C31 Y1 C21 C22 -9.9(5) . . . . ?
O5 C21 C22 C23 129.1(2) . . . . ?
O6 C21 C22 C23 -44.9(3) . . . . ?
Y1 C21 C22 C23 35.6(6) . . . . ?
O5 C21 C22 C26 -45.3(3) . . . . ?
O6 C21 C22 C26 140.6(2) . . . . ?
Y1 C21 C22 C26 -138.8(4) . . . . ?
C26 C22 C23 C24 2.1(3) . . . . ?
C21 C22 C23 C24 -172.6(2) . . . . ?
C25 N3 C24 C23 1.7(3) . . . . ?
C25 N3 C24 C24 -178.4(2) . . . 2_575 ?
C22 C23 C24 N3 -3.7(4) . . . . ?
C22 C23 C24 C24 176.4(2) . . . 2_575 ?
C24 N3 C25 C30 -179.5(2) . . . . ?
C24 N3 C25 C26 1.8(3) . . . . ?
C23 C22 C26 C27 179.3(2) . . . . ?
C21 C22 C26 C27 -6.3(3) . . . . ?
C23 C22 C26 C25 1.1(3) . . . . ?
C21 C22 C26 C25 175.5(2) . . . . ?
N3 C25 C26 C27 178.5(2) . . . . ?
C30 C25 C26 C27 -0.1(3) . . . . ?
N3 C25 C26 C22 -3.2(3) . . . . ?
C30 C25 C26 C22 178.2(2) . . . . ?
C22 C26 C27 C28 -178.0(2) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
C26 C27 C28 C29 -0.2(4) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C28 C29 C30 C25 -0.1(4) . . . . ?
N3 C25 C30 C29 -178.6(2) . . . . ?
C26 C25 C30 C29 0.1(4) . . . . ?
O3 Y1 C31 O8 -16.24(14) . . . . ?
O7 Y1 C31 O8 -178.31(13) 2_565 . . . ?
O9 Y1 C31 O8 100.09(15) . . . . ?
O1 Y1 C31 O8 -90.44(13) . . . . ?
O6 Y1 C31 O8 107.09(13) . . . . ?
O2 Y1 C31 O8 -100.52(14) . . . . ?
O5 Y1 C31 O8 54.66(13) . . . . ?
O7 Y1 C31 O8 -161.1(2) . . . . ?
C1 Y1 C31 O8 -91.63(13) . . . . ?
C21 Y1 C31 O8 79.25(13) . . . . ?
O3 Y1 C31 O7 144.87(11) . . . . ?
O7 Y1 C31 O7 -17.20(14) 2_565 . . . ?
O9 Y1 C31 O7 -98.80(14) . . . . ?
O8 Y1 C31 O7 161.1(2) . . . . ?
O1 Y1 C31 O7 70.67(11) . . . . ?
O6 Y1 C31 O7 -91.80(12) . . . . ?
O2 Y1 C31 O7 60.59(14) . . . . ?
O5 Y1 C31 O7 -144.23(12) . . . . ?
C1 Y1 C31 O7 69.47(12) . . . . ?
C21 Y1 C31 O7 -119.64(12) . . . . ?
O3 Y1 C31 C32 -93.5(5) . . . . ?
O7 Y1 C31 C32 104.4(5) 2_565 . . . ?
O9 Y1 C31 C32 22.8(5) . . . . ?
O8 Y1 C31 C32 -77.2(5) . . . . ?
O1 Y1 C31 C32 -167.7(5) . . . . ?
O6 Y1 C31 C32 29.8(5) . . . . ?
O2 Y1 C31 C32 -177.8(5) . . . . ?
O5 Y1 C31 C32 -22.6(5) . . . . ?
O7 Y1 C31 C32 121.6(5) . . . . ?
C1 Y1 C31 C32 -168.9(5) . . . . ?
C21 Y1 C31 C32 2.0(5) . . . . ?
O8 C31 O7 Y1 158.4(2) . . . 2_565 ?
C32 C31 O7 Y1 -21.4(4) . . . 2_565 ?
Y1 C31 O7 Y1 141.1(3) . . . 2_565 ?
O8 C31 O7 Y1 17.31(18) . . . . ?
C32 C31 O7 Y1 -162.41(18) . . . . ?
O8 C31 O7 Na1 -73.97(18) . . . . ?
C32 C31 O7 Na1 106.31(18) . . . . ?
Y1 C31 O7 Na1 -91.28(5) . . . . ?
O3 Y1 O7 C31 -42.33(13) . . . . ?
O7 Y1 O7 C31 161.11(15) 2_565 . . . ?
O9 Y1 O7 C31 120.20(12) . . . . ?
O8 Y1 O7 C31 -10.26(11) . . . . ?
O1 Y1 O7 C31 -103.97(12) . . . . ?
O6 Y1 O7 C31 80.11(12) . . . . ?
O2 Y1 O7 C31 -134.88(11) . . . . ?
O5 Y1 O7 C31 37.27(12) . . . . ?
C1 Y1 O7 C31 -116.28(12) . . . . ?
C21 Y1 O7 C31 56.76(12) . . . . ?
O3 Y1 O7 Y1 156.57(6) . . . 2_565 ?
O7 Y1 O7 Y1 0.0 2_565 . . 2_565 ?
O9 Y1 O7 Y1 -40.91(11) . . . 2_565 ?
O8 Y1 O7 Y1 -171.37(10) . . . 2_565 ?
O1 Y1 O7 Y1 94.92(7) . . . 2_565 ?
O6 Y1 O7 Y1 -80.99(7) . . . 2_565 ?
O2 Y1 O7 Y1 64.01(8) . . . 2_565 ?
O5 Y1 O7 Y1 -123.83(6) . . . 2_565 ?
C1 Y1 O7 Y1 82.62(7) . . . 2_565 ?
C21 Y1 O7 Y1 -104.35(7) . . . 2_565 ?
C31 Y1 O7 Y1 -161.10(15) . . . 2_565 ?
O3 Y1 O7 Na1 48.85(7) . . . . ?
O7 Y1 O7 Na1 -107.71(7) 2_565 . . . ?
O9 Y1 O7 Na1 -148.62(7) . . . . ?
O8 Y1 O7 Na1 80.91(7) . . . . ?
O1 Y1 O7 Na1 -12.79(5) . . . . ?
O6 Y1 O7 Na1 171.29(6) . . . . ?
O2 Y1 O7 Na1 -43.71(6) . . . . ?
O5 Y1 O7 Na1 128.45(5) . . . . ?
C1 Y1 O7 Na1 -25.10(6) . . . . ?
C21 Y1 O7 Na1 147.93(6) . . . . ?
C31 Y1 O7 Na1 91.18(12) . . . . ?
O1 Na1 O7 C31 101.10(12) . . . . ?
O10 Na1 O7 C31 -136.63(18) . . . . ?
O4 Na1 O7 C31 -78.63(12) 2_665 . . . ?
O8 Na1 O7 C31 21.81(13) 2_665 . . . ?
O6 Na1 O7 C31 -176.87(13) 2_565 . . . ?
C11 Na1 O7 C31 -61.01(12) 2_665 . . . ?
Y1 Na1 O7 C31 87.29(12) . . . . ?
O1 Na1 O7 Y1 -101.64(7) . . . 2_565 ?
O10 Na1 O7 Y1 20.62(18) . . . 2_565 ?
O4 Na1 O7 Y1 78.63(7) 2_665 . . 2_565 ?
O8 Na1 O7 Y1 179.07(5) 2_665 . . 2_565 ?
O6 Na1 O7 Y1 -19.61(5) 2_565 . . 2_565 ?
C11 Na1 O7 Y1 96.24(6) 2_665 . . 2_565 ?
Y1 Na1 O7 Y1 -115.45(6) . . . 2_565 ?
O1 Na1 O7 Y1 13.81(5) . . . . ?
O10 Na1 O7 Y1 136.07(16) . . . . ?
O4 Na1 O7 Y1 -165.92(6) 2_665 . . . ?
O8 Na1 O7 Y1 -65.48(6) 2_665 . . . ?
O6 Na1 O7 Y1 95.84(5) 2_565 . . . ?
C11 Na1 O7 Y1 -148.30(5) 2_665 . . . ?
O7 C31 O8 Y1 -19.8(2) . . . . ?
C32 C31 O8 Y1 159.89(16) . . . . ?
O7 C31 O8 Na1 147.10(17) . . . 2_665 ?
C32 C31 O8 Na1 -33.2(3) . . . 2_665 ?
Y1 C31 O8 Na1 166.9(2) . . . 2_665 ?
O3 Y1 O8 C31 163.99(13) . . . . ?
O7 Y1 O8 C31 1.87(14) 2_565 . . . ?
O9 Y1 O8 C31 -118.45(13) . . . . ?
O1 Y1 O8 C31 86.07(13) . . . . ?
O6 Y1 O8 C31 -66.86(13) . . . . ?
O2 Y1 O8 C31 104.09(13) . . . . ?
O5 Y1 O8 C31 -120.97(13) . . . . ?
O7 Y1 O8 C31 10.57(11) . . . . ?
C1 Y1 O8 C31 96.62(13) . . . . ?
C21 Y1 O8 C31 -92.87(13) . . . . ?
O3 Y1 O8 Na1 -7.09(7) . . . 2_665 ?
O7 Y1 O8 Na1 -169.21(6) 2_565 . . 2_665 ?
O9 Y1 O8 Na1 70.47(12) . . . 2_665 ?
O1 Y1 O8 Na1 -85.01(7) . . . 2_665 ?
O6 Y1 O8 Na1 122.06(8) . . . 2_665 ?
O2 Y1 O8 Na1 -66.99(10) . . . 2_665 ?
O5 Y1 O8 Na1 67.95(7) . . . 2_665 ?
O7 Y1 O8 Na1 -160.50(11) . . . 2_665 ?
C1 Y1 O8 Na1 -74.46(8) . . . 2_665 ?
C21 Y1 O8 Na1 96.05(8) . . . 2_665 ?
C31 Y1 O8 Na1 -171.08(17) . . . 2_665 ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.060


