# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

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

data_2100625e
_database_code_depnum_ccdc_archive 'CCDC 1400342'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-09-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H10 Eu N O8'
_chemical_formula_weight         496.21

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Fddd
_symmetry_space_group_name_Hall  -F2uv2vw
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   14.5012(11)
_cell_length_b                   44.132(2)
_cell_length_c                   50.412(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     32262(3)
_cell_formula_units_Z            32
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needlike
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7680
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_T_max  0.7648
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41956
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7926
_reflns_number_gt                4989
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+1.5500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    multi-scan
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7926
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1086
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_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
C1 C 0.4173(3) 0.60635(11) 0.91542(9) 0.0375(11) Uani 1 1 d . . .
C2 C 0.3299(3) 0.58950(10) 0.92054(9) 0.0356(10) Uani 1 1 d . . .
C3 C 0.2548(3) 0.59419(10) 0.90403(9) 0.0373(11) Uani 1 1 d . . .
H3 H 0.2588 0.6082 0.8903 0.045 Uiso 1 1 calc R . .
C4 C 0.1742(3) 0.57823(10) 0.90784(8) 0.0336(10) Uani 1 1 d . . .
C5 C 0.1680(3) 0.55774(11) 0.92869(10) 0.0414(12) Uani 1 1 d . . .
H5 H 0.1134 0.5472 0.9314 0.050 Uiso 1 1 calc R . .
C6 C 0.2424(3) 0.55290(11) 0.94545(9) 0.0384(12) Uani 1 1 d . . .
C7 C 0.3235(3) 0.56884(10) 0.94158(9) 0.0404(12) Uani 1 1 d . . .
H7 H 0.3734 0.5659 0.9529 0.048 Uiso 1 1 calc R . .
C8 C 0.0968(4) 0.58332(11) 0.88936(10) 0.0422(12) Uani 1 1 d . . .
C9 C 0.1719(4) 0.51776(11) 0.97709(10) 0.0415(12) Uani 1 1 d . . .
C10 C 0.1903(3) 0.49699(11) 1.00045(10) 0.0410(11) Uani 1 1 d . . .
C11 C 0.1239(4) 0.49336(11) 1.01994(10) 0.0453(12) Uani 1 1 d . . .
H11 H 0.0683 0.5038 1.0187 0.054 Uiso 1 1 calc R . .
C12 C 0.1396(4) 0.47412(11) 1.04150(10) 0.0437(12) Uani 1 1 d . . .
H12 H 0.0949 0.4717 1.0546 0.052 Uiso 1 1 calc R . .
C13 C 0.2227(3) 0.45864(11) 1.04319(9) 0.0408(11) Uani 1 1 d . . .
C14 C 0.2896(4) 0.46196(11) 1.02338(9) 0.0416(12) Uani 1 1 d . . .
H14 H 0.3446 0.4512 1.0244 0.050 Uiso 1 1 calc R . .
C15 C 0.2739(3) 0.48128(11) 1.00233(10) 0.0431(12) Uani 1 1 d . . .
H15 H 0.3189 0.4839 0.9894 0.052 Uiso 1 1 calc R . .
C16 C 0.2384(4) 0.43711(11) 1.06606(10) 0.0430(12) Uani 1 1 d . . .
N1 N 0.2438(3) 0.53202(10) 0.96748(8) 0.0439(10) Uani 1 1 d . . .
H1 H 0.2962 0.5287 0.9749 0.053 Uiso 1 1 calc R . .
O1 O 0.4857(2) 0.60093(8) 0.93045(6) 0.0444(8) Uani 1 1 d . . .
O2 O 0.4278(2) 0.62728(7) 0.89966(6) 0.0396(8) Uani 1 1 d . . .
O3 O 0.1314(3) 0.58651(8) 0.86746(7) 0.0482(9) Uani 1 1 d . . .
O4 O 0.0142(2) 0.58425(8) 0.89495(6) 0.0441(8) Uani 1 1 d . . .
O5 O 0.0924(3) 0.52105(7) 0.96989(7) 0.0439(8) Uani 1 1 d . . .
O6 O 0.2047(2) 0.44228(8) 1.08798(6) 0.0442(8) Uani 1 1 d . . .
O7 O 0.2877(2) 0.41634(7) 1.05803(7) 0.0449(9) Uani 1 1 d . . .
O1W O 0.6250 0.6250 0.96797(9) 0.0437(11) Uani 1 2 d S . .
H1X H 0.5729 0.6363 0.9744 0.052 Uiso 0.50 1 d PR . .
H1Y H 0.6771 0.6137 0.9744 0.052 Uiso 0.50 1 d PR . .
O2W O 0.3750 0.72532(10) 0.8750 0.0469(12) Uani 1 2 d S . .
H2X H 0.3235 0.7325 0.8648 0.056 Uiso 0.50 1 d PR . .
H2Y H 0.4265 0.7325 0.8852 0.056 Uiso 0.50 1 d PR . .
Eu1 Eu 0.6250 0.6250 0.919739(6) 0.03179(10) Uani 1 2 d S . .
Eu2 Eu 0.3750 0.671264(6) 0.8750 0.02953(9) Uani 1 2 d S . .


_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
C1 O2 1.228(5) . ?
C1 O1 1.270(5) . ?
C1 C2 1.492(6) . ?
C1 Eu1 3.129(5) . ?
C2 C3 1.387(6) . ?
C2 C7 1.402(6) . ?
C3 C4 1.377(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(6) . ?
C4 C8 1.476(6) . ?
C5 C6 1.387(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(6) . ?
C6 N1 1.443(6) . ?
C7 H7 0.9300 . ?
C8 O3 1.221(6) . ?
C8 O4 1.231(6) . ?
C9 O5 1.217(6) . ?
C9 N1 1.311(6) . ?
C9 C10 1.516(6) . ?
C10 C11 1.386(7) . ?
C10 C15 1.400(6) . ?
C11 C12 1.398(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.401(6) . ?
C13 C16 1.511(6) . ?
C14 C15 1.380(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O6 1.230(6) . ?
C16 O7 1.230(6) . ?
N1 H1 0.8600 . ?
O1 Eu1 2.346(3) . ?
O2 Eu2 2.429(3) . ?
O2 Eu1 3.034(3) . ?
O3 Eu1 2.532(3) 3_556 ?
O4 Eu2 2.269(3) 14_455 ?
O6 Eu2 2.383(3) 30_557 ?
O7 Eu1 2.488(3) 17_667 ?
O1W Eu1 2.432(4) . ?
O1W H1X 0.9602 . ?
O1W H1Y 0.9602 . ?
O2W Eu2 2.386(4) . ?
O2W H2X 0.9617 . ?
O2W H2Y 0.9617 . ?
Eu1 O1 2.346(3) 14 ?
Eu1 O7 2.488(3) 18_667 ?
Eu1 O7 2.488(3) 17_667 ?
Eu1 O3 2.532(3) 16_556 ?
Eu1 O3 2.532(3) 3_556 ?
Eu1 O2 3.034(3) 14 ?
Eu1 C1 3.129(5) 14 ?
Eu2 O4 2.269(3) 16_556 ?
Eu2 O4 2.269(3) 14_455 ?
Eu2 O6 2.383(3) 18_667 ?
Eu2 O6 2.383(3) 28_565 ?
Eu2 O2 2.429(3) 3_556 ?

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 C1 O1 115.5(4) . . ?
O2 C1 C2 126.3(4) . . ?
O1 C1 C2 117.7(4) . . ?
O2 C1 Eu1 74.2(3) . . ?
O1 C1 Eu1 42.1(2) . . ?
C2 C1 Eu1 159.5(3) . . ?
C3 C2 C7 119.9(4) . . ?
C3 C2 C1 119.3(4) . . ?
C7 C2 C1 120.8(4) . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 C8 118.6(4) . . ?
C5 C4 C8 121.8(4) . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 N1 114.9(4) . . ?
C5 C6 N1 125.4(4) . . ?
C6 C7 C2 119.6(4) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
O3 C8 O4 127.0(5) . . ?
O3 C8 C4 106.0(5) . . ?
O4 C8 C4 126.9(4) . . ?
O5 C9 N1 125.8(4) . . ?
O5 C9 C10 118.1(4) . . ?
N1 C9 C10 115.9(4) . . ?
C11 C10 C15 119.8(4) . . ?
C11 C10 C9 119.9(4) . . ?
C15 C10 C9 120.4(5) . . ?
C10 C11 C12 120.6(5) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 119.2(5) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 C16 119.2(4) . . ?
C14 C13 C16 120.3(4) . . ?
C15 C14 C13 119.9(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 120.1(5) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
O6 C16 O7 131.7(4) . . ?
O6 C16 C13 120.6(4) . . ?
O7 C16 C13 107.8(4) . . ?
C9 N1 C6 125.4(4) . . ?
C9 N1 H1 117.3 . . ?
C6 N1 H1 117.3 . . ?
C1 O1 Eu1 116.7(3) . . ?
C1 O2 Eu2 153.3(3) . . ?
C1 O2 Eu1 82.9(3) . . ?
Eu2 O2 Eu1 119.64(11) . . ?
C8 O3 Eu1 137.1(3) . 3_556 ?
C8 O4 Eu2 139.5(3) . 14_455 ?
C16 O6 Eu2 145.5(3) . 30_557 ?
C16 O7 Eu1 133.9(3) . 17_667 ?
Eu1 O1W H1X 109.6 . . ?
Eu1 O1W H1Y 109.6 . . ?
H1X O1W H1Y 140.8 . . ?
Eu2 O2W H2X 109.4 . . ?
Eu2 O2W H2Y 109.4 . . ?
H2X O2W H2Y 141.3 . . ?
O1 Eu1 O1 153.37(16) 14 . ?
O1 Eu1 O1W 76.69(8) 14 . ?
O1 Eu1 O1W 76.69(8) . . ?
O1 Eu1 O7 90.15(12) 14 18_667 ?
O1 Eu1 O7 77.87(13) . 18_667 ?
O1W Eu1 O7 63.22(8) . 18_667 ?
O1 Eu1 O7 77.87(13) 14 17_667 ?
O1 Eu1 O7 90.15(12) . 17_667 ?
O1W Eu1 O7 63.22(8) . 17_667 ?
O7 Eu1 O7 126.45(15) 18_667 17_667 ?
O1 Eu1 O3 80.52(13) 14 16_556 ?
O1 Eu1 O3 120.39(12) . 16_556 ?
O1W Eu1 O3 137.78(8) . 16_556 ?
O7 Eu1 O3 81.96(11) 18_667 16_556 ?
O7 Eu1 O3 143.81(11) 17_667 16_556 ?
O1 Eu1 O3 120.39(12) 14 3_556 ?
O1 Eu1 O3 80.52(13) . 3_556 ?
O1W Eu1 O3 137.78(8) . 3_556 ?
O7 Eu1 O3 143.81(11) 18_667 3_556 ?
O7 Eu1 O3 81.96(11) 17_667 3_556 ?
O3 Eu1 O3 84.44(17) 16_556 3_556 ?
O1 Eu1 O2 150.84(11) 14 . ?
O1 Eu1 O2 43.97(10) . . ?
O1W Eu1 O2 109.48(6) . . ?
O7 Eu1 O2 69.28(10) 18_667 . ?
O7 Eu1 O2 130.87(11) 17_667 . ?
O3 Eu1 O2 76.41(10) 16_556 . ?
O3 Eu1 O2 74.98(10) 3_556 . ?
O1 Eu1 O2 43.97(10) 14 14 ?
O1 Eu1 O2 150.84(11) . 14 ?
O1W Eu1 O2 109.48(6) . 14 ?
O7 Eu1 O2 130.87(11) 18_667 14 ?
O7 Eu1 O2 69.28(10) 17_667 14 ?
O3 Eu1 O2 74.98(10) 16_556 14 ?
O3 Eu1 O2 76.41(10) 3_556 14 ?
O2 Eu1 O2 141.03(12) . 14 ?
O1 Eu1 C1 21.26(11) 14 14 ?
O1 Eu1 C1 164.57(13) . 14 ?
O1W Eu1 C1 93.99(8) . 14 ?
O7 Eu1 C1 109.17(12) 18_667 14 ?
O7 Eu1 C1 74.59(13) 17_667 14 ?
O3 Eu1 C1 74.74(13) 16_556 14 ?
O3 Eu1 C1 99.21(12) 3_556 14 ?
O2 Eu1 C1 151.01(11) . 14 ?
O2 Eu1 C1 22.91(10) 14 14 ?
O1 Eu1 C1 164.57(13) 14 . ?
O1 Eu1 C1 21.26(11) . . ?
O1W Eu1 C1 93.99(8) . . ?
O7 Eu1 C1 74.59(13) 18_667 . ?
O7 Eu1 C1 109.17(12) 17_667 . ?
O3 Eu1 C1 99.21(12) 16_556 . ?
O3 Eu1 C1 74.74(13) 3_556 . ?
O2 Eu1 C1 22.91(10) . . ?
O2 Eu1 C1 151.01(11) 14 . ?
C1 Eu1 C1 172.02(17) 14 . ?
O4 Eu2 O4 167.69(17) 16_556 14_455 ?
O4 Eu2 O6 87.55(13) 16_556 18_667 ?
O4 Eu2 O6 97.25(13) 14_455 18_667 ?
O4 Eu2 O6 97.25(13) 16_556 28_565 ?
O4 Eu2 O6 87.55(13) 14_455 28_565 ?
O6 Eu2 O6 134.19(16) 18_667 28_565 ?
O4 Eu2 O2W 96.16(9) 16_556 . ?
O4 Eu2 O2W 96.16(9) 14_455 . ?
O6 Eu2 O2W 67.10(8) 18_667 . ?
O6 Eu2 O2W 67.10(8) 28_565 . ?
O4 Eu2 O2 81.98(11) 16_556 . ?
O4 Eu2 O2 88.18(12) 14_455 . ?
O6 Eu2 O2 75.94(11) 18_667 . ?
O6 Eu2 O2 149.86(11) 28_565 . ?
O2W Eu2 O2 143.04(7) . . ?
O4 Eu2 O2 88.18(12) 16_556 3_556 ?
O4 Eu2 O2 81.98(11) 14_455 3_556 ?
O6 Eu2 O2 149.86(11) 18_667 3_556 ?
O6 Eu2 O2 75.94(11) 28_565 3_556 ?
O2W Eu2 O2 143.04(7) . 3_556 ?
O2 Eu2 O2 73.92(15) . 3_556 ?

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 C1 C2 C3 9.5(8) . . . . ?
O1 C1 C2 C3 -178.1(5) . . . . ?
Eu1 C1 C2 C3 -169.2(7) . . . . ?
O2 C1 C2 C7 -171.2(5) . . . . ?
O1 C1 C2 C7 1.2(7) . . . . ?
Eu1 C1 C2 C7 10.0(13) . . . . ?
C7 C2 C3 C4 -1.3(8) . . . . ?
C1 C2 C3 C4 178.0(5) . . . . ?
C2 C3 C4 C5 1.2(8) . . . . ?
C2 C3 C4 C8 -178.3(5) . . . . ?
C3 C4 C5 C6 -0.9(8) . . . . ?
C8 C4 C5 C6 178.7(5) . . . . ?
C4 C5 C6 C7 0.6(8) . . . . ?
C4 C5 C6 N1 -179.4(5) . . . . ?
C5 C6 C7 C2 -0.7(8) . . . . ?
N1 C6 C7 C2 179.3(5) . . . . ?
C3 C2 C7 C6 1.0(8) . . . . ?
C1 C2 C7 C6 -178.3(5) . . . . ?
C3 C4 C8 O3 37.9(6) . . . . ?
C5 C4 C8 O3 -141.6(5) . . . . ?
C3 C4 C8 O4 -141.9(5) . . . . ?
C5 C4 C8 O4 38.6(8) . . . . ?
O5 C9 C10 C11 -29.2(7) . . . . ?
N1 C9 C10 C11 146.9(5) . . . . ?
O5 C9 C10 C15 150.3(5) . . . . ?
N1 C9 C10 C15 -33.6(7) . . . . ?
C15 C10 C11 C12 0.0(8) . . . . ?
C9 C10 C11 C12 179.5(5) . . . . ?
C10 C11 C12 C13 0.0(8) . . . . ?
C11 C12 C13 C14 -0.7(8) . . . . ?
C11 C12 C13 C16 -178.1(5) . . . . ?
C12 C13 C14 C15 1.5(8) . . . . ?
C16 C13 C14 C15 178.8(5) . . . . ?
C13 C14 C15 C10 -1.5(8) . . . . ?
C11 C10 C15 C14 0.8(8) . . . . ?
C9 C10 C15 C14 -178.7(5) . . . . ?
C12 C13 C16 O6 -33.2(8) . . . . ?
C14 C13 C16 O6 149.5(5) . . . . ?
C12 C13 C16 O7 147.5(5) . . . . ?
C14 C13 C16 O7 -29.8(7) . . . . ?
O5 C9 N1 C6 -4.1(9) . . . . ?
C10 C9 N1 C6 -179.8(5) . . . . ?
C7 C6 N1 C9 170.1(5) . . . . ?
C5 C6 N1 C9 -9.9(9) . . . . ?
O2 C1 O1 Eu1 -11.5(6) . . . . ?
C2 C1 O1 Eu1 175.4(3) . . . . ?
O1 C1 O2 Eu2 -141.4(5) . . . . ?
C2 C1 O2 Eu2 31.1(11) . . . . ?
Eu1 C1 O2 Eu2 -149.3(7) . . . . ?
O1 C1 O2 Eu1 7.9(4) . . . . ?
C2 C1 O2 Eu1 -179.6(5) . . . . ?
O4 C8 O3 Eu1 52.7(7) . . . 3_556 ?
C4 C8 O3 Eu1 -127.1(4) . . . 3_556 ?
O3 C8 O4 Eu2 21.5(9) . . . 14_455 ?
C4 C8 O4 Eu2 -158.7(4) . . . 14_455 ?
O7 C16 O6 Eu2 -45.1(11) . . . 30_557 ?
C13 C16 O6 Eu2 135.8(5) . . . 30_557 ?
O6 C16 O7 Eu1 -11.6(10) . . . 17_667 ?
C13 C16 O7 Eu1 167.6(3) . . . 17_667 ?
C1 O1 Eu1 O1 143.6(4) . . . 14 ?
C1 O1 Eu1 O1W 143.6(4) . . . . ?
C1 O1 Eu1 O7 78.6(4) . . . 18_667 ?
C1 O1 Eu1 O7 -154.0(4) . . . 17_667 ?
C1 O1 Eu1 O3 5.6(4) . . . 16_556 ?
C1 O1 Eu1 O3 -72.2(4) . . . 3_556 ?
C1 O1 Eu1 O2 6.0(3) . . . . ?
C1 O1 Eu1 O2 -110.1(4) . . . 14 ?
C1 O1 Eu1 C1 -162.4(4) . . . 14 ?
C1 O2 Eu1 O1 -147.3(3) . . . 14 ?
Eu2 O2 Eu1 O1 17.4(3) . . . 14 ?
C1 O2 Eu1 O1 -5.6(3) . . . . ?
Eu2 O2 Eu1 O1 159.1(2) . . . . ?
C1 O2 Eu1 O1W -49.7(3) . . . . ?
Eu2 O2 Eu1 O1W 115.05(11) . . . . ?
C1 O2 Eu1 O7 -99.5(3) . . . 18_667 ?
Eu2 O2 Eu1 O7 65.19(15) . . . 18_667 ?
C1 O2 Eu1 O7 21.3(3) . . . 17_667 ?
Eu2 O2 Eu1 O7 -173.97(12) . . . 17_667 ?
C1 O2 Eu1 O3 174.1(3) . . . 16_556 ?
Eu2 O2 Eu1 O3 -21.23(14) . . . 16_556 ?
C1 O2 Eu1 O3 86.3(3) . . . 3_556 ?
Eu2 O2 Eu1 O3 -109.03(15) . . . 3_556 ?
C1 O2 Eu1 O2 130.3(3) . . . 14 ?
Eu2 O2 Eu1 O2 -64.95(11) . . . 14 ?
C1 O2 Eu1 C1 168.1(3) . . . 14 ?
Eu2 O2 Eu1 C1 -27.2(3) . . . 14 ?
Eu2 O2 Eu1 C1 164.7(4) . . . . ?
O2 C1 Eu1 O1 81.9(5) . . . 14 ?
O1 C1 Eu1 O1 -87.4(7) . . . 14 ?
C2 C1 Eu1 O1 -99.2(11) . . . 14 ?
O2 C1 Eu1 O1 169.3(6) . . . . ?
C2 C1 Eu1 O1 -11.8(8) . . . . ?
O2 C1 Eu1 O1W 133.9(3) . . . . ?
O1 C1 Eu1 O1W -35.3(4) . . . . ?
C2 C1 Eu1 O1W -47.1(10) . . . . ?
O2 C1 Eu1 O7 73.1(3) . . . 18_667 ?
O1 C1 Eu1 O7 -96.1(4) . . . 18_667 ?
C2 C1 Eu1 O7 -107.9(10) . . . 18_667 ?
O2 C1 Eu1 O7 -163.1(3) . . . 17_667 ?
O1 C1 Eu1 O7 27.7(4) . . . 17_667 ?
C2 C1 Eu1 O7 15.9(10) . . . 17_667 ?
O2 C1 Eu1 O3 -5.8(3) . . . 16_556 ?
O1 C1 Eu1 O3 -175.1(4) . . . 16_556 ?
C2 C1 Eu1 O3 173.1(10) . . . 16_556 ?
O2 C1 Eu1 O3 -87.4(3) . . . 3_556 ?
O1 C1 Eu1 O3 103.3(4) . . . 3_556 ?
C2 C1 Eu1 O3 91.5(10) . . . 3_556 ?
O1 C1 Eu1 O2 -169.3(6) . . . . ?
C2 C1 Eu1 O2 179(100) . . . . ?
O2 C1 Eu1 O2 -81.4(4) . . . 14 ?
O1 C1 Eu1 O2 109.3(4) . . . 14 ?
C2 C1 Eu1 O2 97.6(10) . . . 14 ?
O2 C1 Eu1 C1 -46.1(3) . . . 14 ?
O1 C1 Eu1 C1 144.7(4) . . . 14 ?
C2 C1 Eu1 C1 132.9(10) . . . 14 ?
C1 O2 Eu2 O4 -172.2(7) . . . 16_556 ?
Eu1 O2 Eu2 O4 43.42(14) . . . 16_556 ?
C1 O2 Eu2 O4 0.4(7) . . . 14_455 ?
Eu1 O2 Eu2 O4 -143.99(14) . . . 14_455 ?
C1 O2 Eu2 O6 98.3(7) . . . 18_667 ?
Eu1 O2 Eu2 O6 -46.05(14) . . . 18_667 ?
C1 O2 Eu2 O6 -81.5(8) . . . 28_565 ?
Eu1 O2 Eu2 O6 134.1(2) . . . 28_565 ?
C1 O2 Eu2 O2W 98.2(7) . . . . ?
Eu1 O2 Eu2 O2W -46.2(2) . . . . ?
C1 O2 Eu2 O2 -81.8(7) . . . 3_556 ?
Eu1 O2 Eu2 O2 133.8(2) . . . 3_556 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.846
_refine_diff_density_min         -1.888
_refine_diff_density_rms         0.108
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 -0.001 -0.001 21576 2962 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2100624a
_database_code_depnum_ccdc_archive 'CCDC 1400343'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-09-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H10 N O8 Tb'
_chemical_formula_weight         503.17

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           orthorhombic
_symmetry_space_group_name_H-M   Fddd
_symmetry_space_group_name_Hall  -F2uv2vw

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   14.4927(11)
_cell_length_b                   44.273(2)
_cell_length_c                   50.103(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     32148(3)
_cell_formula_units_Z            32
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needlike
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7744
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6174
_exptl_absorpt_correction_T_max  0.7401
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38120
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7714
_reflns_number_gt                4786
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0439P)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    multi-scan
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7714
_refine_ls_number_parameters     213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_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
C1 C 0.4167(3) 0.60655(11) 0.91544(8) 0.0440(11) Uani 1 1 d . . .
C2 C 0.33005(15) 0.58954(6) 0.92059(5) 0.0380(10) Uani 1 1 d G . .
C3 C 0.25505(18) 0.59416(6) 0.90379(5) 0.0383(10) Uani 1 1 d G . .
H3 H 0.2593 0.6079 0.8898 0.046 Uiso 1 1 calc R . .
C4 C 0.17364(15) 0.57821(6) 0.90787(5) 0.0363(9) Uani 1 1 d G . .
C5 C 0.16724(14) 0.55765(6) 0.92875(5) 0.0425(11) Uani 1 1 d G . .
H5 H 0.1128 0.5470 0.9315 0.051 Uiso 1 1 calc R . .
C6 C 0.24224(18) 0.55303(6) 0.94555(5) 0.0408(10) Uani 1 1 d G . .
C7 C 0.32365(15) 0.56897(6) 0.94147(5) 0.0396(10) Uani 1 1 d G . .
H7 H 0.3738 0.5659 0.9527 0.048 Uiso 1 1 calc R . .
C8 C 0.0968(3) 0.58330(10) 0.88934(8) 0.0403(10) Uani 1 1 d . . .
C9 C 0.1713(3) 0.51793(10) 0.97692(9) 0.0425(10) Uani 1 1 d . . .
C10 C 0.19079(19) 0.49695(6) 1.00035(5) 0.0418(10) Uani 1 1 d G . .
C11 C 0.12375(16) 0.49318(7) 1.01991(6) 0.0495(12) Uani 1 1 d G . .
H11 H 0.0682 0.5036 1.0187 0.059 Uiso 1 1 calc R . .
C12 C 0.13979(17) 0.47385(7) 1.04128(5) 0.0424(10) Uani 1 1 d G . .
H12 H 0.0949 0.4713 1.0544 0.051 Uiso 1 1 calc R . .
C13 C 0.22286(19) 0.45830(6) 1.04309(5) 0.0424(10) Uani 1 1 d G . .
C14 C 0.28990(16) 0.46206(7) 1.02353(5) 0.0493(12) Uani 1 1 d G . .
H14 H 0.3455 0.4517 1.0247 0.059 Uiso 1 1 calc R . .
C15 C 0.27386(17) 0.48139(7) 1.00216(5) 0.0479(11) Uani 1 1 d G . .
H15 H 0.3187 0.4839 0.9891 0.057 Uiso 1 1 calc R . .
C16 C 0.2390(3) 0.43716(10) 1.06608(9) 0.0463(12) Uani 1 1 d . . .
N1 N 0.2436(3) 0.53197(8) 0.96745(7) 0.0427(9) Uani 1 1 d . . .
H1A H 0.2984 0.5282 0.9752 0.051 Uiso 1 1 d R . .
O1 O 0.4850(2) 0.60119(7) 0.93052(6) 0.0478(8) Uani 1 1 d . . .
O2 O 0.4285(2) 0.62707(6) 0.89966(6) 0.0407(7) Uani 1 1 d . . .
O3 O 0.1325(2) 0.58595(7) 0.86751(6) 0.0502(8) Uani 1 1 d . . .
O4 O 0.0140(2) 0.58463(7) 0.89463(6) 0.0519(8) Uani 1 1 d . . .
O5 O 0.0927(2) 0.52094(6) 0.96991(6) 0.0430(7) Uani 1 1 d . . .
O6 O 0.2066(2) 0.44253(7) 1.08804(6) 0.0472(8) Uani 1 1 d . . .
O7 O 0.2866(2) 0.41636(7) 1.05758(7) 0.0548(9) Uani 1 1 d . . .
O1W O 0.6250 0.6250 0.96808(8) 0.0420(10) Uani 1 2 d S . .
H1W3 H 0.5729 0.6363 0.9745 0.050 Uiso 0.50 1 d PR . .
H1W6 H 0.6771 0.6137 0.9745 0.050 Uiso 0.50 1 d PR . .
O2W O 0.3750 0.72526(9) 0.8750 0.0458(11) Uani 1 2 d S . .
H2W3 H 0.3235 0.7325 0.8648 0.055 Uiso 0.50 1 d PR . .
H2W6 H 0.4265 0.7325 0.8852 0.055 Uiso 0.50 1 d PR . .
Tb1 Tb 0.6250 0.6250 0.919810(5) 0.03149(8) Uani 1 2 d S . .
Tb2 Tb 0.3750 0.671290(6) 0.8750 0.03151(9) Uani 1 2 d S . .


_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
C1 O2 1.216(5) . ?
C1 O1 1.268(5) . ?
C1 C2 1.486(4) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 C8 1.468(5) . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 N1 1.440(3) . ?
C7 H7 0.9300 . ?
C8 O3 1.216(5) . ?
C8 O4 1.229(5) . ?
C9 O5 1.199(5) . ?
C9 N1 1.307(5) . ?
C9 C10 1.523(4) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 C16 1.503(4) . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O6 1.220(5) . ?
C16 O7 1.226(5) . ?
N1 H1A 0.9000 . ?
O1 Tb1 2.349(3) . ?
O2 Tb2 2.441(3) . ?
O3 Tb1 2.549(3) 3_556 ?
O4 Tb2 2.258(3) 14_455 ?
O6 Tb2 2.390(3) 30_557 ?
O7 Tb1 2.506(3) 17_667 ?
O1W Tb1 2.418(4) . ?
O1W H1W3 0.9598 . ?
O1W H1W6 0.9598 . ?
O2W Tb2 2.389(4) . ?
O2W H2W3 0.9601 . ?
O2W H2W6 0.9601 . ?
Tb1 O1 2.349(3) 14 ?
Tb1 O7 2.506(3) 18_667 ?
Tb1 O7 2.506(3) 17_667 ?
Tb1 O3 2.549(3) 16_556 ?
Tb1 O3 2.549(3) 3_556 ?
Tb2 O4 2.258(3) 16_556 ?
Tb2 O4 2.258(3) 14_455 ?
Tb2 O6 2.390(3) 28_565 ?
Tb2 O6 2.390(3) 18_667 ?
Tb2 O2 2.441(3) 3_556 ?

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 C1 O1 114.7(4) . . ?
O2 C1 C2 127.6(4) . . ?
O1 C1 C2 117.5(3) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 118.7(2) . . ?
C7 C2 C1 121.3(2) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C8 121.7(2) . . ?
C3 C4 C8 118.3(2) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 N1 124.5(2) . . ?
C7 C6 N1 115.4(2) . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O3 C8 O4 127.2(4) . . ?
O3 C8 C4 105.1(4) . . ?
O4 C8 C4 127.7(4) . . ?
O5 C9 N1 127.0(4) . . ?
O5 C9 C10 118.0(4) . . ?
N1 C9 C10 114.9(4) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 119.1(2) . . ?
C15 C10 C9 120.8(2) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C16 119.6(2) . . ?
C14 C13 C16 120.4(2) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
O6 C16 O7 132.5(4) . . ?
O6 C16 C13 120.7(4) . . ?
O7 C16 C13 106.8(4) . . ?
C9 N1 C6 125.0(4) . . ?
C9 N1 H1A 117.5 . . ?
C6 N1 H1A 117.5 . . ?
C1 O1 Tb1 117.0(3) . . ?
C1 O2 Tb2 152.0(3) . . ?
C8 O3 Tb1 135.0(3) . 3_556 ?
C8 O4 Tb2 140.4(3) . 14_455 ?
C16 O6 Tb2 144.4(3) . 30_557 ?
C16 O7 Tb1 132.8(3) . 17_667 ?
Tb1 O1W H1W3 109.5 . . ?
Tb1 O1W H1W6 109.5 . . ?
H1W3 O1W H1W6 141.1 . . ?
Tb2 O2W H2W3 109.5 . . ?
Tb2 O2W H2W6 109.5 . . ?
H2W3 O2W H2W6 141.0 . . ?
O1 Tb1 O1 153.59(14) 14 . ?
O1 Tb1 O1W 76.79(7) 14 . ?
O1 Tb1 O1W 76.79(7) . . ?
O1 Tb1 O7 90.61(11) 14 18_667 ?
O1 Tb1 O7 77.45(12) . 18_667 ?
O1W Tb1 O7 63.12(7) . 18_667 ?
O1 Tb1 O7 77.45(12) 14 17_667 ?
O1 Tb1 O7 90.61(11) . 17_667 ?
O1W Tb1 O7 63.12(7) . 17_667 ?
O7 Tb1 O7 126.25(15) 18_667 17_667 ?
O1 Tb1 O3 80.00(12) 14 16_556 ?
O1 Tb1 O3 120.59(11) . 16_556 ?
O1W Tb1 O3 137.19(7) . 16_556 ?
O7 Tb1 O3 81.82(11) 18_667 16_556 ?
O7 Tb1 O3 143.66(10) 17_667 16_556 ?
O1 Tb1 O3 120.59(11) 14 3_556 ?
O1 Tb1 O3 80.00(12) . 3_556 ?
O1W Tb1 O3 137.19(7) . 3_556 ?
O7 Tb1 O3 143.66(10) 18_667 3_556 ?
O7 Tb1 O3 81.82(11) 17_667 3_556 ?
O3 Tb1 O3 85.63(15) 16_556 3_556 ?
O4 Tb2 O4 166.67(17) 16_556 14_455 ?
O4 Tb2 O2W 96.67(9) 16_556 . ?
O4 Tb2 O2W 96.67(9) 14_455 . ?
O4 Tb2 O6 98.62(11) 16_556 28_565 ?
O4 Tb2 O6 86.65(12) 14_455 28_565 ?
O2W Tb2 O6 66.83(7) . 28_565 ?
O4 Tb2 O6 86.65(12) 16_556 18_667 ?
O4 Tb2 O6 98.61(11) 14_455 18_667 ?
O2W Tb2 O6 66.83(7) . 18_667 ?
O6 Tb2 O6 133.66(15) 28_565 18_667 ?
O4 Tb2 O2 81.03(11) 16_556 . ?
O4 Tb2 O2 88.27(11) 14_455 . ?
O2W Tb2 O2 143.32(7) . . ?
O6 Tb2 O2 149.85(10) 28_565 . ?
O6 Tb2 O2 76.49(10) 18_667 . ?
O4 Tb2 O2 88.27(11) 16_556 3_556 ?
O4 Tb2 O2 81.03(11) 14_455 3_556 ?
O2W Tb2 O2 143.32(7) . 3_556 ?
O6 Tb2 O2 76.49(10) 28_565 3_556 ?
O6 Tb2 O2 149.85(10) 18_667 3_556 ?
O2 Tb2 O2 73.37(13) . 3_556 ?

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 C1 C2 C3 8.7(6) . . . . ?
O1 C1 C2 C3 -177.7(3) . . . . ?
O2 C1 C2 C7 -172.3(4) . . . . ?
O1 C1 C2 C7 1.2(6) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 179.0(3) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C8 -178.7(3) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C8 C4 C5 C6 178.7(3) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 N1 -178.9(3) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
N1 C6 C7 C2 179.0(3) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 -179.0(3) . . . . ?
C5 C4 C8 O3 -140.3(3) . . . . ?
C3 C4 C8 O3 38.4(4) . . . . ?
C5 C4 C8 O4 39.7(6) . . . . ?
C3 C4 C8 O4 -141.5(4) . . . . ?
O5 C9 C10 C11 -29.3(5) . . . . ?
N1 C9 C10 C11 147.5(3) . . . . ?
O5 C9 C10 C15 149.9(3) . . . . ?
N1 C9 C10 C15 -33.3(5) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C12 179.2(3) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C16 -179.2(4) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C16 C13 C14 C15 179.2(4) . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C9 C10 C15 C14 -179.2(3) . . . . ?
C12 C13 C16 O6 -33.6(6) . . . . ?
C14 C13 C16 O6 147.2(4) . . . . ?
C12 C13 C16 O7 146.4(3) . . . . ?
C14 C13 C16 O7 -32.8(5) . . . . ?
O5 C9 N1 C6 -3.1(7) . . . . ?
C10 C9 N1 C6 -179.6(3) . . . . ?
C5 C6 N1 C9 -10.9(5) . . . . ?
C7 C6 N1 C9 170.1(3) . . . . ?
O2 C1 O1 Tb1 -10.9(6) . . . . ?
C2 C1 O1 Tb1 174.7(3) . . . . ?
O1 C1 O2 Tb2 -141.0(5) . . . . ?
C2 C1 O2 Tb2 32.7(10) . . . . ?
O4 C8 O3 Tb1 52.4(7) . . . 3_556 ?
C4 C8 O3 Tb1 -127.6(3) . . . 3_556 ?
O3 C8 O4 Tb2 23.0(8) . . . 14_455 ?
C4 C8 O4 Tb2 -157.0(3) . . . 14_455 ?
O7 C16 O6 Tb2 -46.1(10) . . . 30_557 ?
C13 C16 O6 Tb2 133.9(4) . . . 30_557 ?
O6 C16 O7 Tb1 -12.9(9) . . . 17_667 ?
C13 C16 O7 Tb1 167.2(3) . . . 17_667 ?
C1 O1 Tb1 O1 143.8(4) . . . 14 ?
C1 O1 Tb1 O1W 143.8(4) . . . . ?
C1 O1 Tb1 O7 78.9(4) . . . 18_667 ?
C1 O1 Tb1 O7 -154.0(4) . . . 17_667 ?
C1 O1 Tb1 O3 6.4(4) . . . 16_556 ?
C1 O1 Tb1 O3 -72.4(3) . . . 3_556 ?
C1 O2 Tb2 O4 -173.0(6) . . . 16_556 ?
C1 O2 Tb2 O4 -0.9(6) . . . 14_455 ?
C1 O2 Tb2 O2W 97.9(6) . . . . ?
C1 O2 Tb2 O6 -81.2(7) . . . 28_565 ?
C1 O2 Tb2 O6 98.4(6) . . . 18_667 ?
C1 O2 Tb2 O2 -82.1(6) . . . 3_556 ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.089
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.003 -0.001 -0.001 21575 2225 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2100610a_0m
_database_code_depnum_ccdc_archive 'CCDC 1400344'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-09-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H40 N4 Nd4 O32'
_chemical_formula_weight         1953.96

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'
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
_symmetry_space_group_name_Hall  -P1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.331(2)
_cell_length_b                   23.7137(15)
_cell_length_c                   25.4868(14)
_cell_angle_alpha                86.039(2)
_cell_angle_beta                 74.929(3)
_cell_angle_gamma                74.441(2)
_cell_volume                     8056.8(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needlike
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1896
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7799
_exptl_absorpt_correction_T_max  0.7987
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43402
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         26.00
_reflns_number_total             30704
_reflns_number_gt                20091
_reflns_threshold_expression     >2sigma(I)

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

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.119 -0.067 0.240 5384 720 ' '
_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. 

SQUEEZE routine of PLATON was applied to remove the contributions to the
scattering from the solvent molecules.

Checkcif output:

049_ALERT_1_B Calculated Density less than 1.0 gcm-3 .........  0.81

The unit cell includes a large region of disordered solvent molecules,
which could not be modeled as discrete atomic sites. We employed
PLATON/SQUEEZE to calculate the diffraction contribution of the
solvent molecules and, thereby, to produce a set of solvent-free 
diffraction intensities. The final density were calculated from
the SQUEEZE results, which is the density for the framework.
;

_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)+(0.0573P)²+0.0162P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    multi-scan
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         30704
_refine_ls_number_parameters     973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_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
C1 C 0.2678(3) 0.8569(2) 0.62176(18) 0.0462(10) Uani 1 1 d . . .
C2 C 0.2811(4) 0.9023(2) 0.5773(2) 0.0539(12) Uani 1 1 d . . .
C3 C 0.2214(4) 0.9149(2) 0.5401(2) 0.0542(12) Uani 1 1 d . . .
H3 H 0.1713 0.8961 0.5423 0.065 Uiso 1 1 calc R . .
C4 C 0.2385(3) 0.9563(2) 0.4997(2) 0.0488(11) Uani 1 1 d . . .
H4 H 0.1980 0.9662 0.4756 0.059 Uiso 1 1 calc R . .
C5 C 0.3139(3) 0.9826(2) 0.4953(2) 0.0531(12) Uani 1 1 d . . .
C6 C 0.3746(3) 0.9696(2) 0.53167(19) 0.0484(11) Uani 1 1 d . . .
H6 H 0.4259 0.9878 0.5283 0.058 Uiso 1 1 calc R . .
C7 C 0.3576(4) 0.9295(2) 0.5727(2) 0.0541(12) Uani 1 1 d . . .
H7 H 0.3974 0.9208 0.5973 0.065 Uiso 1 1 calc R . .
C8 C 0.3346(3) 1.0283(2) 0.45205(19) 0.0454(10) Uani 1 1 d . . .
C9 C 0.2606(3) 1.0994(2) 0.39235(18) 0.0452(10) Uani 1 1 d . . .
C10 C 0.1687(3) 1.12821(18) 0.38172(16) 0.0385(9) Uani 1 1 d . . .
H10 H 0.1107 1.1184 0.4012 0.046 Uiso 1 1 calc R . .
C11 C 0.1635(3) 1.17276(19) 0.34085(16) 0.0382(9) Uani 1 1 d . . .
C12 C 0.2500(3) 1.18440(18) 0.30947(16) 0.0383(9) Uani 1 1 d . . .
H12 H 0.2469 1.2115 0.2814 0.046 Uiso 1 1 calc R . .
C13 C 0.3405(3) 1.15638(19) 0.31924(14) 0.0366(9) Uani 1 1 d . . .
C14 C 0.3464(3) 1.11335(17) 0.3613(2) 0.0457(11) Uani 1 1 d . . .
H14 H 0.4082 1.0946 0.3678 0.055 Uiso 1 1 calc R . .
C15 C 0.4346(3) 1.1693(2) 0.28576(17) 0.0501(11) Uani 1 1 d . . .
C16 C 0.0603(3) 1.2020(2) 0.33263(17) 0.0448(10) Uani 1 1 d . . .
C17 C 0.3756(3) 0.8733(2) 0.8656(2) 0.0527(12) Uani 1 1 d . . .
C18 C 0.3172(4) 0.9173(2) 0.9081(2) 0.0503(11) Uani 1 1 d . . .
C19 C 0.2185(4) 0.9445(2) 0.9092(2) 0.0581(13) Uani 1 1 d . . .
H19 H 0.1914 0.9376 0.8816 0.070 Uiso 1 1 calc R . .
C20 C 0.1586(4) 0.9828(2) 0.9524(2) 0.0544(12) Uani 1 1 d . . .
H20 H 0.0915 1.0002 0.9540 0.065 Uiso 1 1 calc R . .
C21 C 0.2003(3) 0.9940(2) 0.9917(2) 0.0507(11) Uani 1 1 d . . .
C22 C 0.2996(3) 0.9680(2) 0.9909(2) 0.0545(12) Uani 1 1 d . . .
H22 H 0.3271 0.9760 1.0179 0.065 Uiso 1 1 calc R . .
C23 C 0.3574(4) 0.9294(2) 0.9484(2) 0.0544(12) Uani 1 1 d . . .
H23 H 0.4241 0.9115 0.9474 0.065 Uiso 1 1 calc R . .
C24 C 0.1353(4) 1.0367(2) 1.0367(2) 0.0596(14) Uani 1 1 d . . .
C25 C 0.1364(4) 1.1056(2) 1.10420(19) 0.0477(11) Uani 1 1 d . . .
C26 C 0.0390(3) 1.1120(2) 1.13533(18) 0.0467(11) Uani 1 1 d . . .
H26 H -0.0008 1.0902 1.1276 0.056 Uiso 1 1 calc R . .
C27 C 0.0019(3) 1.15183(18) 1.17853(16) 0.0355(8) Uani 1 1 d . . .
C28 C 0.0625(3) 1.1839(2) 1.1910(2) 0.0491(11) Uani 1 1 d . . .
H28 H 0.0381 1.2097 1.2203 0.059 Uiso 1 1 calc R . .
C29 C 0.1589(3) 1.17651(17) 1.15921(18) 0.0382(9) Uani 1 1 d . . .
C30 C 0.1981(4) 1.1377(2) 1.11521(19) 0.0472(10) Uani 1 1 d . . .
H30 H 0.2630 1.1334 1.0939 0.057 Uiso 1 1 calc R . .
C31 C 0.2219(3) 1.21023(17) 1.17055(16) 0.0347(8) Uani 1 1 d . . .
C32 C -0.1061(3) 1.1639(2) 1.2097(2) 0.0522(12) Uani 1 1 d . . .
C33 C 0.2415(3) 0.37060(19) 1.13730(17) 0.0402(9) Uani 1 1 d . . .
C34 C 0.2245(3) 0.4149(2) 1.0930(2) 0.0482(11) Uani 1 1 d . . .
C35 C 0.3087(4) 0.4230(2) 1.0542(2) 0.0511(12) Uani 1 1 d . . .
H35 H 0.3735 0.4016 1.0540 0.061 Uiso 1 1 calc R . .
C36 C 0.2869(4) 0.4670(2) 1.0147(2) 0.0550(13) Uani 1 1 d . . .
H36 H 0.3394 0.4791 0.9911 0.066 Uiso 1 1 calc R . .
C37 C 0.1894(4) 0.4925(2) 1.0105(2) 0.0547(12) Uani 1 1 d . . .
C38 C 0.1117(4) 0.4825(2) 1.0475(2) 0.0561(13) Uani 1 1 d . . .
H38 H 0.0466 0.4998 1.0450 0.067 Uiso 1 1 calc R . .
C39 C 0.1303(3) 0.4447(2) 1.0912(2) 0.0519(12) Uani 1 1 d . . .
H39 H 0.0767 0.4402 1.1194 0.062 Uiso 1 1 calc R . .
C40 C 0.1624(4) 0.5379(2) 0.9680(2) 0.0497(11) Uani 1 1 d . . .
C41 C 0.2323(3) 0.60664(19) 0.89962(17) 0.0418(10) Uani 1 1 d . . .
C42 C 0.3027(3) 0.6381(2) 0.88950(19) 0.0460(11) Uani 1 1 d . . .
H42 H 0.3471 0.6327 0.9114 0.055 Uiso 1 1 calc R . .
C43 C 0.3084(3) 0.6782(2) 0.8469(2) 0.0473(11) Uani 1 1 d . . .
C44 C 0.2385(3) 0.6876(2) 0.81663(17) 0.0437(10) Uani 1 1 d . . .
H44 H 0.2398 0.7152 0.7889 0.052 Uiso 1 1 calc R . .
C45 C 0.1673(3) 0.6570(2) 0.82691(18) 0.0414(10) Uani 1 1 d . . .
C46 C 0.1622(3) 0.61572(18) 0.87154(18) 0.0397(9) Uani 1 1 d . . .
H46 H 0.1120 0.5961 0.8805 0.048 Uiso 1 1 calc R . .
C47 C 0.0906(3) 0.6674(2) 0.79599(19) 0.0454(10) Uani 1 1 d . . .
C48 C 0.3876(4) 0.7115(2) 0.8376(2) 0.0536(12) Uani 1 1 d . A .
C49 C 0.9057(4) 0.3752(2) 0.3653(2) 0.0487(11) Uani 1 1 d . . .
C50 C 0.8387(3) 0.41864(18) 0.40739(18) 0.0429(10) Uani 1 1 d . . .
C51 C 0.7359(4) 0.4233(2) 0.4240(2) 0.0549(13) Uani 1 1 d . . .
H51 H 0.7088 0.3992 0.4086 0.066 Uiso 1 1 calc R . .
C52 C 0.6741(3) 0.46367(19) 0.4633(2) 0.0478(11) Uani 1 1 d . . .
H52 H 0.6056 0.4672 0.4735 0.057 Uiso 1 1 calc R . .
C53 C 0.7146(4) 0.4983(2) 0.4869(2) 0.0559(13) Uani 1 1 d . . .
C54 C 0.8184(4) 0.4929(2) 0.47246(18) 0.0507(12) Uani 1 1 d . . .
H54 H 0.8460 0.5151 0.4899 0.061 Uiso 1 1 calc R . .
C55 C 0.8782(4) 0.4540(2) 0.4320(2) 0.0547(13) Uani 1 1 d . . .
H55 H 0.9464 0.4514 0.4209 0.066 Uiso 1 1 calc R . .
C56 C 0.6441(3) 0.5409(2) 0.52989(19) 0.0459(10) Uani 1 1 d . . .
C57 C 0.6313(3) 0.6073(2) 0.6025(2) 0.0539(12) Uani 1 1 d . . .
C58 C 0.5280(3) 0.63420(18) 0.61236(17) 0.0384(9) Uani 1 1 d . . .
H58 H 0.4906 0.6263 0.5903 0.046 Uiso 1 1 calc R . .
C59 C 0.4830(3) 0.6730(2) 0.65604(18) 0.0446(10) Uani 1 1 d . . .
C60 C 0.5398(3) 0.68370(19) 0.68953(16) 0.0410(9) Uani 1 1 d . . .
H60 H 0.5094 0.7096 0.7185 0.049 Uiso 1 1 calc R . .
C61 C 0.6395(3) 0.6564(2) 0.6801(2) 0.0489(11) Uani 1 1 d . . .
C62 C 0.6863(3) 0.61849(19) 0.63658(18) 0.0417(10) Uani 1 1 d . . .
H62 H 0.7544 0.6005 0.6300 0.050 Uiso 1 1 calc R . .
C63 C 0.6974(3) 0.6681(2) 0.71758(19) 0.0468(11) Uani 1 1 d . . .
C64 C 0.3740(4) 0.7040(2) 0.66688(19) 0.0492(11) Uani 1 1 d . B .
N1 N 0.2360(3) 0.56243(17) 0.94269(15) 0.0462(9) Uani 1 1 d . . .
H1A H 0.2889 0.5325 0.9288 0.055 Uiso 1 1 d R . .
N2 N 0.6790(3) 0.56867(18) 0.56060(18) 0.0583(11) Uani 1 1 d . . .
H2 H 0.7432 0.5611 0.5528 0.070 Uiso 1 1 d R . .
N3 N 0.2612(3) 1.05508(18) 0.43272(17) 0.0551(10) Uani 1 1 d . . .
H3A H 0.2060 1.0453 0.4455 0.066 Uiso 1 1 d R . .
N4 N 0.1819(3) 1.06146(17) 1.06330(17) 0.0523(10) Uani 1 1 d . . .
H4A H 0.2250 1.0764 1.0376 0.063 Uiso 1 1 d R . .
Nd1 Nd 0.574651(17) 0.750654(10) 0.837982(9) 0.03829(6) Uani 1 1 d . . .
Nd2 Nd 0.327504(16) 0.833635(9) 0.746725(9) 0.03791(6) Uani 1 1 d . . .
Nd3 Nd 0.152967(18) 0.747812(10) 0.670402(10) 0.04154(6) Uani 1 1 d . . .
Nd4 Nd -0.080683(17) 0.662644(10) 0.743709(9) 0.04013(6) Uani 1 1 d . . .
O1 O 0.3095(2) 0.86120(15) 0.65786(14) 0.0531(8) Uani 1 1 d . B .
O2 O 0.2318(2) 0.81747(15) 0.61013(14) 0.0538(8) Uani 1 1 d . B .
O3 O 0.4235(2) 1.03177(15) 0.43430(14) 0.0556(8) Uani 1 1 d . . .
O4 O 0.5100(2) 1.15762(13) 0.30111(13) 0.0457(7) Uani 1 1 d . . .
O5 O 0.4329(2) 1.19061(14) 0.24013(12) 0.0487(8) Uani 1 1 d . . .
O6 O 0.0293(2) 1.25555(13) 0.31273(12) 0.0427(7) Uani 1 1 d . . .
O7 O -0.0078(2) 1.17899(13) 0.34808(14) 0.0472(7) Uani 1 1 d . . .
O8 O 0.3446(2) 0.87756(14) 0.82359(14) 0.0488(7) Uani 1 1 d . B .
O9 O 0.4513(3) 0.83884(14) 0.87180(14) 0.0563(9) Uani 1 1 d . A .
O10 O 0.0490(3) 1.04580(15) 1.04642(15) 0.0576(9) Uani 1 1 d . . .
O11 O 0.3111(2) 1.19813(12) 1.14600(11) 0.0372(6) Uani 1 1 d . . .
O12 O 0.1850(2) 1.25281(12) 1.20289(11) 0.0369(6) Uani 1 1 d . . .
O13 O -0.1370(2) 1.18520(14) 1.25639(13) 0.0462(7) Uani 1 1 d . . .
O14 O -0.1670(2) 1.14963(14) 1.19014(14) 0.0503(8) Uani 1 1 d . . .
O15 O 0.3891(2) 0.75023(13) 0.80330(12) 0.0422(7) Uani 1 1 d . A .
O16 O 0.4554(2) 0.69395(14) 0.86262(13) 0.0496(8) Uani 1 1 d . A .
O17 O 0.1003(2) 0.70041(14) 0.75676(13) 0.0493(8) Uani 1 1 d . B .
O18 O 0.0193(2) 0.64588(16) 0.80924(14) 0.0552(9) Uani 1 1 d . C .
O19 O 0.0894(2) 0.54278(15) 0.95298(14) 0.0533(8) Uani 1 1 d . . .
O20 O 0.3223(2) 0.33246(13) 1.12784(12) 0.0454(7) Uani 1 1 d . . .
O21 O 0.1786(2) 0.38814(14) 1.17725(12) 0.0450(7) Uani 1 1 d . . .
O22 O 0.6537(2) 0.69166(13) 0.75975(12) 0.0475(8) Uani 1 1 d . A .
O23 O 0.7884(2) 0.65847(12) 0.70229(11) 0.0384(6) Uani 1 1 d . . .
O24 O 0.3334(2) 0.74314(13) 0.70013(12) 0.0446(7) Uani 1 1 d . B .
O25 O 0.3237(2) 0.68795(15) 0.63880(14) 0.0555(9) Uani 1 1 d . B .
O26 O 0.5541(2) 0.54581(15) 0.54088(15) 0.0587(9) Uani 1 1 d . . .
O27 O 0.9957(2) 0.37156(13) 0.34842(12) 0.0431(7) Uani 1 1 d . . .
O28 O 0.8673(3) 0.35022(15) 0.33996(14) 0.0577(9) Uani 1 1 d . . .
O1W1 O 0.533(3) 0.7626(16) 0.9413(18) 0.046(7) Uani 0.50 1 d P A 1
H1W1 H 0.5429 0.7990 0.9497 0.055 Uiso 0.50 1 d PR A 1
H1W2 H 0.5750 0.7308 0.9563 0.055 Uiso 0.50 1 d PR A 1
O2W1 O 0.281(4) 0.945(3) 0.744(2) 0.050(7) Uani 0.50 1 d P B 1
H2W1 H 0.3222 0.9576 0.7122 0.060 Uiso 0.50 1 d PR B 1
H2W3 H 0.2121 0.9591 0.7441 0.060 Uiso 0.50 1 d PR B 1
O3W1 O 0.155(5) 0.735(3) 0.576(3) 0.044(8) Uani 0.50 1 d P B 1
H3W1 H 0.1377 0.7729 0.5594 0.052 Uiso 0.50 1 d PR B 1
H3W2 H 0.1073 0.7140 0.5745 0.052 Uiso 0.50 1 d PR B 1
O4W1 O -0.006(2) 0.5620(14) 0.7533(10) 0.050(4) Uani 0.50 1 d P C 1
H4W1 H -0.0439 0.5474 0.7858 0.060 Uiso 0.50 1 d PR C 1
H4W3 H -0.0065 0.5410 0.7224 0.060 Uiso 0.50 1 d PR C 1
O1W2 O 0.531(3) 0.7533(16) 0.9397(18) 0.045(6) Uani 0.50 1 d P A 2
H1W4 H 0.5646 0.7783 0.9513 0.054 Uiso 0.50 1 d PR A 2
H1W5 H 0.5521 0.7145 0.9534 0.054 Uiso 0.50 1 d PR A 2
O2W2 O 0.277(4) 0.943(3) 0.739(2) 0.056(9) Uani 0.50 1 d P B 2
H2W4 H 0.3258 0.9551 0.7099 0.084 Uiso 0.50 1 d PR B 2
H2W6 H 0.2129 0.9550 0.7310 0.084 Uiso 0.50 1 d PR B 2
O3W2 O 0.154(5) 0.744(3) 0.576(3) 0.046(8) Uani 0.50 1 d P B 2
H3W4 H 0.1390 0.7832 0.5622 0.055 Uiso 0.50 1 d PR B 2
H3W5 H 0.1047 0.7251 0.5728 0.055 Uiso 0.50 1 d PR B 2
O4W2 O 0.007(2) 0.5576(14) 0.7398(10) 0.055(5) Uani 0.50 1 d P C 2
H4W4 H 0.0083 0.5435 0.7759 0.066 Uiso 0.50 1 d PR C 2
H4W6 H -0.0283 0.5364 0.7244 0.066 Uiso 0.50 1 d PR C 2


_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
C1 O1 1.243(6) . ?
C1 O2 1.268(6) . ?
C1 C2 1.518(6) . ?
C2 C7 1.392(7) . ?
C2 C3 1.403(7) . ?
C3 C4 1.392(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.362(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(6) . ?
C5 C8 1.523(6) . ?
C6 C7 1.383(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O3 1.259(5) . ?
C8 N3 1.274(6) . ?
C9 C14 1.387(6) . ?
C9 C10 1.397(6) . ?
C9 N3 1.420(5) . ?
C10 C11 1.433(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(6) . ?
C11 C16 1.518(6) . ?
C12 C13 1.367(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.430(5) . ?
C13 C15 1.492(6) . ?
C14 H14 0.9300 . ?
C15 O4 1.201(6) . ?
C15 O5 1.239(5) . ?
C16 O7 1.209(5) . ?
C16 O6 1.339(5) . ?
C16 Nd3 2.987(4) 2_576 ?
C17 O9 1.210(5) . ?
C17 O8 1.250(6) . ?
C17 C18 1.476(6) . ?
C18 C23 1.381(7) . ?
C18 C19 1.383(7) . ?
C19 C20 1.415(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.365(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(7) . ?
C21 C24 1.519(6) . ?
C22 C23 1.400(7) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 O10 1.159(6) . ?
C24 N4 1.323(6) . ?
C25 C26 1.388(6) . ?
C25 C30 1.399(6) . ?
C25 N4 1.428(5) . ?
C26 C27 1.399(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.402(6) . ?
C27 C32 1.504(6) . ?
C28 C29 1.380(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.399(6) . ?
C29 C31 1.446(5) . ?
C30 H30 0.9300 . ?
C31 O11 1.234(5) . ?
C31 O12 1.257(5) . ?
C32 O14 1.239(6) . ?
C32 O13 1.246(5) . ?
C32 Nd2 3.063(4) 2_577 ?
C33 O21 1.184(5) . ?
C33 O20 1.241(5) . ?
C33 C34 1.510(6) . ?
C34 C39 1.356(6) . ?
C34 C35 1.396(6) . ?
C35 C36 1.429(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.396(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.324(7) . ?
C37 C40 1.520(6) . ?
C38 C39 1.415(6) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 O19 1.180(6) . ?
C40 N1 1.339(6) . ?
C41 C46 1.343(6) . ?
C41 C42 1.372(6) . ?
C41 N1 1.466(5) . ?
C42 C43 1.394(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.380(6) . ?
C43 C48 1.510(6) . ?
C44 C45 1.368(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.448(5) . ?
C45 C47 1.472(6) . ?
C46 H46 0.9300 . ?
C47 O18 1.223(5) . ?
C47 O17 1.229(5) . ?
C48 O15 1.224(5) . ?
C48 O16 1.263(5) . ?
C48 Nd1 3.066(4) . ?
C49 O28 1.219(5) . ?
C49 O27 1.230(5) . ?
C49 C50 1.489(6) . ?
C50 C55 1.389(6) . ?
C50 C51 1.398(7) . ?
C51 C52 1.384(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.372(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.409(7) . ?
C53 C56 1.507(6) . ?
C54 C55 1.377(6) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 O26 1.222(5) . ?
C56 N2 1.322(6) . ?
C57 N2 1.366(5) . ?
C57 C62 1.395(6) . ?
C57 C58 1.408(6) . ?
C58 C59 1.398(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.399(6) . ?
C59 C64 1.497(6) . ?
C60 C61 1.366(6) . ?
C60 H60 0.9300 . ?
C61 C62 1.383(6) . ?
C61 C63 1.501(6) . ?
C62 H62 0.9300 . ?
C63 O22 1.185(5) . ?
C63 O23 1.222(5) . ?
C64 O24 1.218(5) . ?
C64 O25 1.276(6) . ?
C64 Nd3 3.037(5) . ?
N1 H1A 0.9000 . ?
N2 H2 0.8600 . ?
N3 H3A 0.8600 . ?
N4 H4A 0.9000 . ?
Nd1 O5 2.358(3) 2_676 ?
Nd1 O22 2.361(3) . ?
Nd1 O16 2.383(3) . ?
Nd1 O20 2.386(3) 2_667 ?
Nd1 O9 2.390(3) . ?
Nd1 O11 2.409(3) 2_677 ?
Nd1 O1W2 2.50(4) . ?
Nd1 O1W1 2.56(5) . ?
Nd2 O1 2.373(3) . ?
Nd2 O8 2.377(3) . ?
Nd2 O4 2.387(3) 2_676 ?
Nd2 O14 2.390(3) 2_577 ?
Nd2 O15 2.470(3) . ?
Nd2 O24 2.495(3) . ?
Nd2 O2W2 2.50(7) . ?
Nd2 O2W1 2.54(7) . ?
Nd2 O13 2.903(3) 2_577 ?
Nd2 C32 3.063(4) 2_577 ?
Nd3 O3W2 2.40(7) . ?
Nd3 O25 2.433(3) . ?
Nd3 O17 2.434(3) . ?
Nd3 O3W1 2.44(7) . ?
Nd3 O7 2.454(3) 2_576 ?
Nd3 O28 2.459(3) 2_666 ?
Nd3 O13 2.460(3) 2_577 ?
Nd3 O2 2.473(3) . ?
Nd3 O6 2.556(3) 2_576 ?
Nd3 O24 2.851(3) . ?
Nd3 C16 2.987(4) 2_576 ?
Nd4 O4W1 2.36(3) . ?
Nd4 O23 2.406(3) 1_455 ?
Nd4 O12 2.412(3) 2_577 ?
Nd4 O18 2.418(3) . ?
Nd4 O27 2.429(3) 2_666 ?
Nd4 O4W2 2.46(3) . ?
Nd4 O6 2.491(3) 2_576 ?
Nd4 O21 2.565(3) 2_567 ?
O4 Nd2 2.387(3) 2_676 ?
O5 Nd1 2.359(3) 2_676 ?
O6 Nd4 2.491(3) 2_576 ?
O6 Nd3 2.556(3) 2_576 ?
O7 Nd3 2.454(3) 2_576 ?
O11 Nd1 2.409(3) 2_677 ?
O12 Nd4 2.412(3) 2_577 ?
O13 Nd3 2.460(3) 2_577 ?
O13 Nd2 2.903(3) 2_577 ?
O14 Nd2 2.390(3) 2_577 ?
O20 Nd1 2.386(3) 2_667 ?
O21 Nd4 2.565(3) 2_567 ?
O23 Nd4 2.406(3) 1_655 ?
O27 Nd4 2.429(3) 2_666 ?
O28 Nd3 2.459(3) 2_666 ?
O1W1 H1W1 0.9600 . ?
O1W1 H1W2 0.9600 . ?
O2W1 H2W1 0.9600 . ?
O2W1 H2W3 0.9600 . ?
O3W1 H3W1 0.9600 . ?
O3W1 H3W2 0.9600 . ?
O4W1 H4W1 0.9600 . ?
O4W1 H4W3 0.9600 . ?
O1W2 H1W4 0.9600 . ?
O1W2 H1W5 0.9600 . ?
O2W2 H2W4 0.9600 . ?
O2W2 H2W6 0.9600 . ?
O3W2 H3W4 0.9600 . ?
O3W2 H3W5 0.9600 . ?
O4W2 H4W4 0.9600 . ?
O4W2 H4W6 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 132.8(4) . . ?
O1 C1 C2 112.2(4) . . ?
O2 C1 C2 113.8(4) . . ?
C7 C2 C3 120.2(4) . . ?
C7 C2 C1 118.2(4) . . ?
C3 C2 C1 121.6(4) . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 C8 122.3(4) . . ?
C6 C5 C8 116.6(4) . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C2 120.1(5) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
O3 C8 N3 125.6(4) . . ?
O3 C8 C5 118.1(4) . . ?
N3 C8 C5 115.7(4) . . ?
C14 C9 C10 118.7(4) . . ?
C14 C9 N3 123.6(4) . . ?
C10 C9 N3 117.6(4) . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 C16 123.6(3) . . ?
C10 C11 C16 116.4(3) . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 C15 120.8(4) . . ?
C14 C13 C15 119.0(4) . . ?
C9 C14 C13 120.4(4) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
O4 C15 O5 121.0(4) . . ?
O4 C15 C13 122.0(4) . . ?
O5 C15 C13 117.0(4) . . ?
O7 C16 O6 111.3(4) . . ?
O7 C16 C11 121.0(4) . . ?
O6 C16 C11 127.5(4) . . ?
O7 C16 Nd3 52.9(2) . 2_576 ?
O6 C16 Nd3 58.5(2) . 2_576 ?
C11 C16 Nd3 172.7(3) . 2_576 ?
O9 C17 O8 124.9(5) . . ?
O9 C17 C18 119.6(4) . . ?
O8 C17 C18 115.3(4) . . ?
C23 C18 C19 119.4(4) . . ?
C23 C18 C17 121.3(4) . . ?
C19 C18 C17 119.1(4) . . ?
C18 C19 C20 120.0(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.3(5) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 121.6(4) . . ?
C20 C21 C24 118.3(4) . . ?
C22 C21 C24 120.0(4) . . ?
C21 C22 C23 118.4(5) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C18 C23 C22 121.2(5) . . ?
C18 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
O10 C24 N4 123.3(5) . . ?
O10 C24 C21 119.6(4) . . ?
N4 C24 C21 117.1(4) . . ?
C26 C25 C30 121.6(4) . . ?
C26 C25 N4 121.4(4) . . ?
C30 C25 N4 116.6(4) . . ?
C25 C26 C27 118.9(4) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 C32 120.2(4) . . ?
C28 C27 C32 118.9(4) . . ?
C29 C28 C27 118.9(4) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 122.0(4) . . ?
C28 C29 C31 119.8(4) . . ?
C30 C29 C31 118.2(4) . . ?
C25 C30 C29 117.9(4) . . ?
C25 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
O11 C31 O12 120.8(3) . . ?
O11 C31 C29 118.8(4) . . ?
O12 C31 C29 120.4(4) . . ?
O14 C32 O13 117.5(4) . . ?
O14 C32 C27 119.6(4) . . ?
O13 C32 C27 122.8(4) . . ?
O14 C32 Nd2 46.7(2) . 2_577 ?
O13 C32 Nd2 70.8(2) . 2_577 ?
C27 C32 Nd2 165.6(3) . 2_577 ?
O21 C33 O20 134.2(4) . . ?
O21 C33 C34 107.3(4) . . ?
O20 C33 C34 116.9(4) . . ?
C39 C34 C35 122.1(4) . . ?
C39 C34 C33 120.4(4) . . ?
C35 C34 C33 117.5(4) . . ?
C34 C35 C36 114.3(4) . . ?
C34 C35 H35 122.9 . . ?
C36 C35 H35 122.9 . . ?
C37 C36 C35 122.1(4) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C38 C37 C36 120.9(4) . . ?
C38 C37 C40 114.6(4) . . ?
C36 C37 C40 124.2(4) . . ?
C37 C38 C39 118.2(5) . . ?
C37 C38 H38 120.9 . . ?
C39 C38 H38 120.9 . . ?
C34 C39 C38 121.6(4) . . ?
C34 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
O19 C40 N1 123.4(4) . . ?
O19 C40 C37 121.1(4) . . ?
N1 C40 C37 114.3(4) . . ?
C46 C41 C42 121.8(4) . . ?
C46 C41 N1 120.8(4) . . ?
C42 C41 N1 117.4(4) . . ?
C41 C42 C43 120.9(4) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 118.4(4) . . ?
C44 C43 C48 122.9(4) . . ?
C42 C43 C48 118.6(4) . . ?
C45 C44 C43 120.9(4) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 119.8(4) . . ?
C44 C45 C47 121.7(4) . . ?
C46 C45 C47 118.4(4) . . ?
C41 C46 C45 117.9(4) . . ?
C41 C46 H46 121.0 . . ?
C45 C46 H46 121.0 . . ?
O18 C47 O17 121.3(4) . . ?
O18 C47 C45 122.2(4) . . ?
O17 C47 C45 116.4(4) . . ?
O15 C48 O16 122.6(4) . . ?
O15 C48 C43 119.9(4) . . ?
O16 C48 C43 117.2(4) . . ?
O15 C48 Nd1 76.0(2) . . ?
O16 C48 Nd1 46.6(2) . . ?
C43 C48 Nd1 163.7(3) . . ?
O28 C49 O27 118.1(4) . . ?
O28 C49 C50 118.1(4) . . ?
O27 C49 C50 122.4(4) . . ?
C55 C50 C51 118.8(4) . . ?
C55 C50 C49 120.2(4) . . ?
C51 C50 C49 121.0(4) . . ?
C52 C51 C50 120.7(4) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C53 C52 C51 119.5(4) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 121.0(4) . . ?
C52 C53 C56 117.3(4) . . ?
C54 C53 C56 121.6(4) . . ?
C55 C54 C53 118.5(4) . . ?
C55 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
C54 C55 C50 121.4(4) . . ?
C54 C55 H55 119.3 . . ?
C50 C55 H55 119.3 . . ?
O26 C56 N2 118.4(4) . . ?
O26 C56 C53 120.5(4) . . ?
N2 C56 C53 120.7(4) . . ?
N2 C57 C62 118.7(4) . . ?
N2 C57 C58 121.0(4) . . ?
C62 C57 C58 120.3(4) . . ?
C59 C58 C57 118.6(4) . . ?
C59 C58 H58 120.7 . . ?
C57 C58 H58 120.7 . . ?
C58 C59 C60 120.1(4) . . ?
C58 C59 C64 120.2(4) . . ?
C60 C59 C64 119.7(4) . . ?
C61 C60 C59 120.6(4) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C60 C61 C62 120.4(4) . . ?
C60 C61 C63 119.0(4) . . ?
C62 C61 C63 120.6(4) . . ?
C61 C62 C57 120.0(4) . . ?
C61 C62 H62 120.0 . . ?
C57 C62 H62 120.0 . . ?
O22 C63 O23 120.4(4) . . ?
O22 C63 C61 119.5(4) . . ?
O23 C63 C61 119.7(4) . . ?
O24 C64 O25 120.1(4) . . ?
O24 C64 C59 123.1(4) . . ?
O25 C64 C59 116.8(4) . . ?
O24 C64 Nd3 69.6(2) . . ?
O25 C64 Nd3 50.5(2) . . ?
C59 C64 Nd3 167.3(3) . . ?
C40 N1 C41 126.5(4) . . ?
C40 N1 H1A 105.7 . . ?
C41 N1 H1A 105.7 . . ?
C56 N2 C57 131.5(4) . . ?
C56 N2 H2 114.2 . . ?
C57 N2 H2 114.2 . . ?
C8 N3 C9 126.9(4) . . ?
C8 N3 H3A 116.5 . . ?
C9 N3 H3A 116.5 . . ?
C24 N4 C25 126.7(4) . . ?
C24 N4 H4A 105.6 . . ?
C25 N4 H4A 105.6 . . ?
O5 Nd1 O22 70.79(11) 2_676 . ?
O5 Nd1 O16 115.57(11) 2_676 . ?
O22 Nd1 O16 88.75(12) . . ?
O5 Nd1 O20 142.48(10) 2_676 2_667 ?
O22 Nd1 O20 77.52(10) . 2_667 ?
O16 Nd1 O20 82.59(11) . 2_667 ?
O5 Nd1 O9 76.12(11) 2_676 . ?
O22 Nd1 O9 143.69(11) . . ?
O16 Nd1 O9 92.35(13) . . ?
O20 Nd1 O9 138.60(11) 2_667 . ?
O5 Nd1 O11 87.06(11) 2_676 2_677 ?
O22 Nd1 O11 108.88(11) . 2_677 ?
O16 Nd1 O11 155.39(10) . 2_677 ?
O20 Nd1 O11 84.62(10) 2_667 2_677 ?
O9 Nd1 O11 83.50(11) . 2_677 ?
O5 Nd1 O1W2 143.5(9) 2_676 . ?
O22 Nd1 O1W2 145.6(9) . . ?
O16 Nd1 O1W2 77.3(10) . . ?
O20 Nd1 O1W2 69.7(9) 2_667 . ?
O9 Nd1 O1W2 69.1(9) . . ?
O11 Nd1 O1W2 78.6(11) 2_677 . ?
O5 Nd1 O1W1 139.0(9) 2_676 . ?
O22 Nd1 O1W1 149.7(9) . . ?
O16 Nd1 O1W1 81.6(10) . . ?
O20 Nd1 O1W1 72.8(9) 2_667 . ?
O9 Nd1 O1W1 65.8(9) . . ?
O11 Nd1 O1W1 74.5(10) 2_677 . ?
O1W2 Nd1 O1W1 5.2(17) . . ?
O5 Nd1 C48 93.52(12) 2_676 . ?
O22 Nd1 C48 85.84(14) . . ?
O16 Nd1 C48 22.66(11) . . ?
O20 Nd1 C48 103.86(12) 2_667 . ?
O9 Nd1 C48 81.61(14) . . ?
O11 Nd1 C48 164.50(13) 2_677 . ?
O1W2 Nd1 C48 92.1(11) . . ?
O1W1 Nd1 C48 95.3(10) . . ?
O1 Nd2 O8 138.09(12) . . ?
O1 Nd2 O4 76.60(11) . 2_676 ?
O8 Nd2 O4 88.88(11) . 2_676 ?
O1 Nd2 O14 110.27(12) . 2_577 ?
O8 Nd2 O14 74.85(11) . 2_577 ?
O4 Nd2 O14 161.90(11) 2_676 2_577 ?
O1 Nd2 O15 143.90(11) . . ?
O8 Nd2 O15 75.44(11) . . ?
O4 Nd2 O15 95.03(10) 2_676 . ?
O14 Nd2 O15 88.60(11) 2_577 . ?
O1 Nd2 O24 72.91(11) . . ?
O8 Nd2 O24 148.67(11) . . ?
O4 Nd2 O24 96.92(10) 2_676 . ?
O14 Nd2 O24 101.11(10) 2_577 . ?
O15 Nd2 O24 73.39(10) . . ?
O1 Nd2 O2W2 69.8(15) . . ?
O8 Nd2 O2W2 69.8(15) . . ?
O4 Nd2 O2W2 84.5(12) 2_676 . ?
O14 Nd2 O2W2 82.5(12) 2_577 . ?
O15 Nd2 O2W2 145.3(15) . . ?
O24 Nd2 O2W2 141.2(15) . . ?
O1 Nd2 O2W1 73.5(14) . . ?
O8 Nd2 O2W1 65.9(14) . . ?
O4 Nd2 O2W1 84.0(13) 2_676 . ?
O14 Nd2 O2W1 82.2(13) 2_577 . ?
O15 Nd2 O2W1 141.4(14) . . ?
O24 Nd2 O2W1 145.2(14) . . ?
O2W2 Nd2 O2W1 4(3) . . ?
O1 Nd2 O13 74.66(10) . 2_577 ?
O8 Nd2 O13 120.90(10) . 2_577 ?
O4 Nd2 O13 148.81(10) 2_676 2_577 ?
O14 Nd2 O13 46.08(10) 2_577 2_577 ?
O15 Nd2 O13 101.05(9) . 2_577 ?
O24 Nd2 O13 63.14(9) . 2_577 ?
O2W2 Nd2 O13 96.6(13) . 2_577 ?
O2W1 Nd2 O13 99.1(13) . 2_577 ?
O1 Nd2 C32 93.02(13) . 2_577 ?
O8 Nd2 C32 96.98(12) . 2_577 ?
O4 Nd2 C32 169.13(13) 2_676 2_577 ?
O14 Nd2 C32 22.16(12) 2_577 2_577 ?
O15 Nd2 C32 95.30(13) . 2_577 ?
O24 Nd2 C32 82.84(11) . 2_577 ?
O2W2 Nd2 C32 88.9(12) . 2_577 ?
O2W1 Nd2 C32 90.0(13) . 2_577 ?
O13 Nd2 C32 23.92(11) 2_577 2_577 ?
O3W2 Nd3 O25 82.7(15) . . ?
O3W2 Nd3 O17 140.8(12) . . ?
O25 Nd3 O17 100.39(12) . . ?
O3W2 Nd3 O3W1 5(3) . . ?
O25 Nd3 O3W1 80.9(15) . . ?
O17 Nd3 O3W1 136.5(12) . . ?
O3W2 Nd3 O7 70.0(15) . 2_576 ?
O25 Nd3 O7 149.75(11) . 2_576 ?
O17 Nd3 O7 108.95(11) . 2_576 ?
O3W1 Nd3 O7 72.9(15) . 2_576 ?
O3W2 Nd3 O28 76.3(13) . 2_666 ?
O25 Nd3 O28 76.12(12) . 2_666 ?
O17 Nd3 O28 66.76(11) . 2_666 ?
O3W1 Nd3 O28 71.5(12) . 2_666 ?
O7 Nd3 O28 108.57(11) 2_576 2_666 ?
O3W2 Nd3 O13 143.2(14) . 2_577 ?
O25 Nd3 O13 111.80(11) . 2_577 ?
O17 Nd3 O13 72.10(11) . 2_577 ?
O3W1 Nd3 O13 148.0(13) . 2_577 ?
O7 Nd3 O13 84.77(11) 2_576 2_577 ?
O28 Nd3 O13 138.85(11) 2_666 2_577 ?
O3W2 Nd3 O2 64.4(12) . . ?
O25 Nd3 O2 78.93(12) . . ?
O17 Nd3 O2 154.81(11) . . ?
O3W1 Nd3 O2 68.6(12) . . ?
O7 Nd3 O2 77.64(10) 2_576 . ?
O28 Nd3 O2 135.57(12) 2_666 . ?
O13 Nd3 O2 84.68(11) 2_577 . ?
O3W2 Nd3 O6 84.1(14) . 2_576 ?
O25 Nd3 O6 141.95(11) . 2_576 ?
O17 Nd3 O6 69.44(10) . 2_576 ?
O3W1 Nd3 O6 83.0(14) . 2_576 ?
O7 Nd3 O6 49.64(10) 2_576 2_576 ?
O28 Nd3 O6 66.12(11) 2_666 2_576 ?
O13 Nd3 O6 100.00(10) 2_577 2_576 ?
O2 Nd3 O6 125.80(10) . 2_576 ?
O3W2 Nd3 O24 120.0(14) . . ?
O25 Nd3 O24 47.46(10) . . ?
O17 Nd3 O24 87.19(10) . . ?
O3W1 Nd3 O24 120.6(14) . . ?
O7 Nd3 O24 139.20(10) 2_576 . ?
O28 Nd3 O24 112.23(10) 2_666 . ?
O13 Nd3 O24 64.36(9) 2_577 . ?
O2 Nd3 O24 73.73(10) . . ?
O6 Nd3 O24 155.46(9) 2_576 . ?
O3W2 Nd3 C16 75.3(15) . 2_576 ?
O25 Nd3 C16 155.78(12) . 2_576 ?
O17 Nd3 C16 90.54(11) . 2_576 ?
O3W1 Nd3 C16 76.4(15) . 2_576 ?
O7 Nd3 C16 23.12(11) 2_576 2_576 ?
O28 Nd3 C16 88.74(13) 2_666 2_576 ?
O13 Nd3 C16 92.07(12) 2_577 2_576 ?
O2 Nd3 C16 100.14(11) . 2_576 ?
O6 Nd3 C16 26.52(10) 2_576 2_576 ?
O24 Nd3 C16 155.84(11) . 2_576 ?
O3W2 Nd3 C64 102.1(15) . . ?
O25 Nd3 C64 23.87(11) . . ?
O17 Nd3 C64 93.75(12) . . ?
O3W1 Nd3 C64 101.3(15) . . ?
O7 Nd3 C64 152.57(12) 2_576 . ?
O28 Nd3 C64 94.22(13) 2_666 . ?
O13 Nd3 C64 87.93(11) 2_577 . ?
O2 Nd3 C64 75.37(13) . . ?
O6 Nd3 C64 157.71(12) 2_576 . ?
O24 Nd3 C64 23.60(10) . . ?
C16 Nd3 C64 175.50(13) 2_576 . ?
O4W1 Nd4 O23 101.0(8) . 1_455 ?
O4W1 Nd4 O12 140.9(6) . 2_577 ?
O23 Nd4 O12 92.06(9) 1_455 2_577 ?
O4W1 Nd4 O18 68.2(8) . . ?
O23 Nd4 O18 159.25(10) 1_455 . ?
O12 Nd4 O18 86.90(11) 2_577 . ?
O4W1 Nd4 O27 75.4(6) . 2_666 ?
O23 Nd4 O27 74.74(10) 1_455 2_666 ?
O12 Nd4 O27 143.67(9) 2_577 2_666 ?
O18 Nd4 O27 117.05(11) . 2_666 ?
O4W1 Nd4 O4W2 8.0(11) . . ?
O23 Nd4 O4W2 98.6(9) 1_455 . ?
O12 Nd4 O4W2 148.9(6) 2_577 . ?
O18 Nd4 O4W2 72.9(9) . . ?
O27 Nd4 O4W2 67.4(6) 2_666 . ?
O4W1 Nd4 O6 135.5(6) . 2_576 ?
O23 Nd4 O6 96.56(9) 1_455 2_576 ?
O12 Nd4 O6 77.99(10) 2_577 2_576 ?
O18 Nd4 O6 103.46(10) . 2_576 ?
O27 Nd4 O6 70.35(10) 2_666 2_576 ?
O4W2 Nd4 O6 129.0(6) . 2_576 ?
O4W1 Nd4 O21 65.2(6) . 2_567 ?
O23 Nd4 O21 83.06(10) 1_455 2_567 ?
O12 Nd4 O21 80.32(10) 2_577 2_567 ?
O18 Nd4 O21 76.34(10) . 2_567 ?
O27 Nd4 O21 129.61(10) 2_666 2_567 ?
O4W2 Nd4 O21 72.2(5) . 2_567 ?
O6 Nd4 O21 158.28(10) 2_576 2_567 ?
C1 O1 Nd2 146.6(3) . . ?
C1 O2 Nd3 129.7(3) . . ?
C15 O4 Nd2 128.7(3) . 2_676 ?
C15 O5 Nd1 168.3(3) . 2_676 ?
C16 O6 Nd4 145.8(3) . 2_576 ?
C16 O6 Nd3 95.0(2) . 2_576 ?
Nd4 O6 Nd3 117.58(11) 2_576 2_576 ?
C16 O7 Nd3 104.0(3) . 2_576 ?
C17 O8 Nd2 150.1(3) . . ?
C17 O9 Nd1 144.3(3) . . ?
C31 O11 Nd1 122.3(3) . 2_677 ?
C31 O12 Nd4 166.5(3) . 2_577 ?
C32 O13 Nd3 156.5(3) . 2_577 ?
C32 O13 Nd2 85.3(3) . 2_577 ?
Nd3 O13 Nd2 112.70(10) 2_577 2_577 ?
C32 O14 Nd2 111.2(3) . 2_577 ?
C48 O15 Nd2 159.5(3) . . ?
C48 O16 Nd1 110.7(3) . . ?
C47 O17 Nd3 166.9(3) . . ?
C47 O18 Nd4 113.3(3) . . ?
C33 O20 Nd1 146.2(3) . 2_667 ?
C33 O21 Nd4 133.2(3) . 2_567 ?
C63 O22 Nd1 171.6(4) . . ?
C63 O23 Nd4 135.1(3) . 1_655 ?
C64 O24 Nd2 152.6(3) . . ?
C64 O24 Nd3 86.8(3) . . ?
Nd2 O24 Nd3 113.34(10) . . ?
C64 O25 Nd3 105.6(3) . . ?
C49 O27 Nd4 119.2(3) . 2_666 ?
C49 O28 Nd3 140.1(4) . 2_666 ?
Nd1 O1W1 H1W1 109.5 . . ?
Nd1 O1W1 H1W2 109.5 . . ?
H1W1 O1W1 H1W2 109.5 . . ?
Nd1 O1W1 H1W4 114.9 . . ?
H1W1 O1W1 H1W4 31.9 . . ?
H1W2 O1W1 H1W4 78.4 . . ?
Nd1 O1W1 H1W5 99.1 . . ?
H1W1 O1W1 H1W5 139.2 . . ?
H1W2 O1W1 H1W5 31.2 . . ?
H1W4 O1W1 H1W5 109.3 . . ?
Nd2 O2W1 H2W1 109.5 . . ?
Nd2 O2W1 H2W3 109.5 . . ?
Nd2 O2W1 H2W4 105.3 . . ?
H2W1 O2W1 H2W4 4.2 . . ?
H2W3 O2W1 H2W4 111.0 . . ?
Nd2 O2W1 H2W6 102.4 . . ?
H2W1 O2W1 H2W6 97.0 . . ?
H2W3 O2W1 H2W6 18.5 . . ?
Nd3 O3W1 H3W1 109.5 . . ?
Nd3 O3W1 H3W2 109.5 . . ?
H3W1 O3W1 H3W2 109.5 . . ?
Nd3 O3W1 H3W4 100.0 . . ?
H3W1 O3W1 H3W4 10.3 . . ?
H3W2 O3W1 H3W4 117.5 . . ?
Nd3 O3W1 H3W5 112.6 . . ?
H3W1 O3W1 H3W5 95.2 . . ?
H3W2 O3W1 H3W5 14.7 . . ?
H3W4 O3W1 H3W5 102.9 . . ?
Nd4 O4W1 H4W1 109.5 . . ?
Nd4 O4W1 H4W3 109.5 . . ?
H4W1 O4W1 H4W3 109.5 . . ?
Nd4 O4W1 H4W4 134.4 . . ?
H4W1 O4W1 H4W4 46.9 . . ?
H4W3 O4W1 H4W4 115.2 . . ?
Nd4 O4W1 H4W6 108.5 . . ?
H4W1 O4W1 H4W6 95.0 . . ?
H4W3 O4W1 H4W6 16.6 . . ?
H4W4 O4W1 H4W6 111.6 . . ?
Nd1 O1W2 H1W1 103.8 . . ?
Nd1 O1W2 H1W2 117.8 . . ?
H1W1 O1W2 H1W2 96.6 . . ?
Nd1 O1W2 H1W4 109.5 . . ?
H1W1 O1W2 H1W4 24.4 . . ?
H1W2 O1W2 H1W4 72.9 . . ?
Nd1 O1W2 H1W5 109.5 . . ?
H1W1 O1W2 H1W5 132.0 . . ?
H1W2 O1W2 H1W5 37.0 . . ?
H1W4 O1W2 H1W5 109.5 . . ?
Nd2 O2W2 H2W1 113.8 . . ?
Nd2 O2W2 H2W3 115.7 . . ?
H2W1 O2W2 H2W3 119.4 . . ?
Nd2 O2W2 H2W4 109.5 . . ?
H2W1 O2W2 H2W4 4.6 . . ?
H2W3 O2W2 H2W4 121.8 . . ?
Nd2 O2W2 H2W6 109.5 . . ?
H2W1 O2W2 H2W6 108.6 . . ?
H2W3 O2W2 H2W6 21.4 . . ?
H2W4 O2W2 H2W6 109.5 . . ?
Nd3 O3W2 H3W1 122.0 . . ?
Nd3 O3W2 H3W2 105.3 . . ?
H3W1 O3W2 H3W2 109.3 . . ?
Nd3 O3W2 H3W4 109.5 . . ?
H3W1 O3W2 H3W4 13.7 . . ?
H3W2 O3W2 H3W4 120.8 . . ?
Nd3 O3W2 H3W5 109.5 . . ?
H3W1 O3W2 H3W5 98.4 . . ?
H3W2 O3W2 H3W5 11.6 . . ?
H3W4 O3W2 H3W5 109.5 . . ?
Nd4 O4W2 H4W1 93.5 . . ?
Nd4 O4W2 H4W3 114.7 . . ?
H4W1 O4W2 H4W3 103.1 . . ?
Nd4 O4W2 H4W4 109.5 . . ?
H4W1 O4W2 H4W4 34.1 . . ?
H4W3 O4W2 H4W4 119.2 . . ?
Nd4 O4W2 H4W6 109.5 . . ?
H4W1 O4W2 H4W6 88.0 . . ?
H4W3 O4W2 H4W6 16.5 . . ?
H4W4 O4W2 H4W6 109.5 . . ?

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
O1 C1 C2 C7 18.5(7) . . . . ?
O2 C1 C2 C7 -150.6(5) . . . . ?
O1 C1 C2 C3 -164.2(5) . . . . ?
O2 C1 C2 C3 26.7(7) . . . . ?
C7 C2 C3 C4 -1.8(8) . . . . ?
C1 C2 C3 C4 -179.0(5) . . . . ?
C2 C3 C4 C5 2.2(8) . . . . ?
C3 C4 C5 C6 -1.3(9) . . . . ?
C3 C4 C5 C8 -179.6(5) . . . . ?
C4 C5 C6 C7 0.0(9) . . . . ?
C8 C5 C6 C7 178.4(5) . . . . ?
C5 C6 C7 C2 0.4(8) . . . . ?
C3 C2 C7 C6 0.5(9) . . . . ?
C1 C2 C7 C6 177.8(5) . . . . ?
C4 C5 C8 O3 -149.2(5) . . . . ?
C6 C5 C8 O3 32.4(7) . . . . ?
C4 C5 C8 N3 23.0(8) . . . . ?
C6 C5 C8 N3 -155.4(5) . . . . ?
C14 C9 C10 C11 -2.4(7) . . . . ?
N3 C9 C10 C11 -179.0(4) . . . . ?
C9 C10 C11 C12 4.5(7) . . . . ?
C9 C10 C11 C16 -179.3(4) . . . . ?
C10 C11 C12 C13 -4.2(7) . . . . ?
C16 C11 C12 C13 179.9(4) . . . . ?
C11 C12 C13 C14 1.9(7) . . . . ?
C11 C12 C13 C15 -179.3(4) . . . . ?
C10 C9 C14 C13 0.1(7) . . . . ?
N3 C9 C14 C13 176.5(4) . . . . ?
C12 C13 C14 C9 0.3(7) . . . . ?
C15 C13 C14 C9 -178.6(4) . . . . ?
C12 C13 C15 O4 160.6(5) . . . . ?
C14 C13 C15 O4 -20.5(7) . . . . ?
C12 C13 C15 O5 -22.2(7) . . . . ?
C14 C13 C15 O5 156.7(4) . . . . ?
C12 C11 C16 O7 156.4(5) . . . . ?
C10 C11 C16 O7 -19.6(7) . . . . ?
C12 C11 C16 O6 -29.2(7) . . . . ?
C10 C11 C16 O6 154.8(4) . . . . ?
C12 C11 C16 Nd3 -172(2) . . . 2_576 ?
C10 C11 C16 Nd3 12(3) . . . 2_576 ?
O9 C17 C18 C23 15.0(8) . . . . ?
O8 C17 C18 C23 -160.4(5) . . . . ?
O9 C17 C18 C19 -161.1(5) . . . . ?
O8 C17 C18 C19 23.5(8) . . . . ?
C23 C18 C19 C20 -2.0(9) . . . . ?
C17 C18 C19 C20 174.2(5) . . . . ?
C18 C19 C20 C21 2.1(9) . . . . ?
C19 C20 C21 C22 -1.0(9) . . . . ?
C19 C20 C21 C24 178.1(5) . . . . ?
C20 C21 C22 C23 -0.1(8) . . . . ?
C24 C21 C22 C23 -179.2(5) . . . . ?
C19 C18 C23 C22 0.9(9) . . . . ?
C17 C18 C23 C22 -175.2(5) . . . . ?
C21 C22 C23 C18 0.2(8) . . . . ?
C20 C21 C24 O10 22.2(9) . . . . ?
C22 C21 C24 O10 -158.7(6) . . . . ?
C20 C21 C24 N4 -158.5(5) . . . . ?
C22 C21 C24 N4 20.6(8) . . . . ?
C30 C25 C26 C27 0.3(8) . . . . ?
N4 C25 C26 C27 173.4(5) . . . . ?
C25 C26 C27 C28 -1.4(7) . . . . ?
C25 C26 C27 C32 174.3(5) . . . . ?
C26 C27 C28 C29 1.5(7) . . . . ?
C32 C27 C28 C29 -174.2(5) . . . . ?
C27 C28 C29 C30 -0.5(7) . . . . ?
C27 C28 C29 C31 178.5(4) . . . . ?
C26 C25 C30 C29 0.6(8) . . . . ?
N4 C25 C30 C29 -172.8(4) . . . . ?
C28 C29 C30 C25 -0.5(7) . . . . ?
C31 C29 C30 C25 -179.5(4) . . . . ?
C28 C29 C31 O11 171.4(4) . . . . ?
C30 C29 C31 O11 -9.5(6) . . . . ?
C28 C29 C31 O12 -11.9(6) . . . . ?
C30 C29 C31 O12 167.1(4) . . . . ?
C26 C27 C32 O14 -16.5(7) . . . . ?
C28 C27 C32 O14 159.2(5) . . . . ?
C26 C27 C32 O13 159.5(5) . . . . ?
C28 C27 C32 O13 -24.8(7) . . . . ?
C26 C27 C32 Nd2 0.0(17) . . . 2_577 ?
C28 C27 C32 Nd2 175.7(12) . . . 2_577 ?
O21 C33 C34 C39 -34.7(7) . . . . ?
O20 C33 C34 C39 157.6(5) . . . . ?
O21 C33 C34 C35 146.2(5) . . . . ?
O20 C33 C34 C35 -21.5(7) . . . . ?
C39 C34 C35 C36 3.0(8) . . . . ?
C33 C34 C35 C36 -177.9(5) . . . . ?
C34 C35 C36 C37 -9.8(8) . . . . ?
C35 C36 C37 C38 9.0(9) . . . . ?
C35 C36 C37 C40 -177.8(5) . . . . ?
C36 C37 C38 C39 -0.7(9) . . . . ?
C40 C37 C38 C39 -174.6(5) . . . . ?
C35 C34 C39 C38 4.9(9) . . . . ?
C33 C34 C39 C38 -174.2(5) . . . . ?
C37 C38 C39 C34 -6.2(9) . . . . ?
C38 C37 C40 O19 -33.9(8) . . . . ?
C36 C37 C40 O19 152.5(6) . . . . ?
C38 C37 C40 N1 158.4(5) . . . . ?
C36 C37 C40 N1 -15.2(8) . . . . ?
C46 C41 C42 C43 -4.5(8) . . . . ?
N1 C41 C42 C43 175.7(5) . . . . ?
C41 C42 C43 C44 3.2(8) . . . . ?
C41 C42 C43 C48 -179.8(5) . . . . ?
C42 C43 C44 C45 -2.3(8) . . . . ?
C48 C43 C44 C45 -179.2(5) . . . . ?
C43 C44 C45 C46 2.6(7) . . . . ?
C43 C44 C45 C47 178.5(5) . . . . ?
C42 C41 C46 C45 4.7(7) . . . . ?
N1 C41 C46 C45 -175.5(4) . . . . ?
C44 C45 C46 C41 -3.7(7) . . . . ?
C47 C45 C46 C41 -179.8(4) . . . . ?
C44 C45 C47 O18 -170.4(5) . . . . ?
C46 C45 C47 O18 5.6(7) . . . . ?
C44 C45 C47 O17 7.6(7) . . . . ?
C46 C45 C47 O17 -176.5(4) . . . . ?
C44 C43 C48 O15 2.7(8) . . . . ?
C42 C43 C48 O15 -174.1(5) . . . . ?
C44 C43 C48 O16 -170.9(5) . . . . ?
C42 C43 C48 O16 12.3(8) . . . . ?
C44 C43 C48 Nd1 -164.0(11) . . . . ?
C42 C43 C48 Nd1 19.2(17) . . . . ?
O28 C49 C50 C55 -171.1(5) . . . . ?
O27 C49 C50 C55 -4.7(8) . . . . ?
O28 C49 C50 C51 10.8(7) . . . . ?
O27 C49 C50 C51 177.3(5) . . . . ?
C55 C50 C51 C52 1.7(8) . . . . ?
C49 C50 C51 C52 179.8(5) . . . . ?
C50 C51 C52 C53 -1.6(8) . . . . ?
C51 C52 C53 C54 -0.9(8) . . . . ?
C51 C52 C53 C56 -179.3(5) . . . . ?
C52 C53 C54 C55 3.2(8) . . . . ?
C56 C53 C54 C55 -178.6(5) . . . . ?
C53 C54 C55 C50 -3.0(8) . . . . ?
C51 C50 C55 C54 0.6(8) . . . . ?
C49 C50 C55 C54 -177.5(5) . . . . ?
C52 C53 C56 O26 -3.4(8) . . . . ?
C54 C53 C56 O26 178.3(5) . . . . ?
C52 C53 C56 N2 168.8(5) . . . . ?
C54 C53 C56 N2 -9.5(8) . . . . ?
N2 C57 C58 C59 179.6(5) . . . . ?
C62 C57 C58 C59 1.4(8) . . . . ?
C57 C58 C59 C60 -1.2(7) . . . . ?
C57 C58 C59 C64 178.2(5) . . . . ?
C58 C59 C60 C61 -0.1(7) . . . . ?
C64 C59 C60 C61 -179.4(5) . . . . ?
C59 C60 C61 C62 1.2(8) . . . . ?
C59 C60 C61 C63 -178.8(5) . . . . ?
C60 C61 C62 C57 -1.0(8) . . . . ?
C63 C61 C62 C57 179.0(5) . . . . ?
N2 C57 C62 C61 -178.5(5) . . . . ?
C58 C57 C62 C61 -0.3(8) . . . . ?
C60 C61 C63 O22 13.9(8) . . . . ?
C62 C61 C63 O22 -166.1(5) . . . . ?
C60 C61 C63 O23 -159.2(5) . . . . ?
C62 C61 C63 O23 20.8(7) . . . . ?
C58 C59 C64 O24 -171.2(5) . . . . ?
C60 C59 C64 O24 8.2(8) . . . . ?
C58 C59 C64 O25 8.0(7) . . . . ?
C60 C59 C64 O25 -172.7(5) . . . . ?
C58 C59 C64 Nd3 10.8(19) . . . . ?
C60 C59 C64 Nd3 -169.9(14) . . . . ?
O19 C40 N1 C41 11.7(9) . . . . ?
C37 C40 N1 C41 179.1(4) . . . . ?
C46 C41 N1 C40 -17.7(8) . . . . ?
C42 C41 N1 C40 162.1(5) . . . . ?
O26 C56 N2 C57 -5.4(9) . . . . ?
C53 C56 N2 C57 -177.8(6) . . . . ?
C62 C57 N2 C56 163.9(5) . . . . ?
C58 C57 N2 C56 -14.3(10) . . . . ?
O3 C8 N3 C9 -8.5(9) . . . . ?
C5 C8 N3 C9 179.8(5) . . . . ?
C14 C9 N3 C8 11.2(9) . . . . ?
C10 C9 N3 C8 -172.3(5) . . . . ?
O10 C24 N4 C25 -5.3(10) . . . . ?
C21 C24 N4 C25 175.4(5) . . . . ?
C26 C25 N4 C24 25.2(8) . . . . ?
C30 C25 N4 C24 -161.4(5) . . . . ?
O15 C48 Nd1 O5 -9.5(3) . . . 2_676 ?
O16 C48 Nd1 O5 167.2(4) . . . 2_676 ?
C43 C48 Nd1 O5 158.7(14) . . . 2_676 ?
O15 C48 Nd1 O22 -79.9(3) . . . . ?
O16 C48 Nd1 O22 96.7(4) . . . . ?
C43 C48 Nd1 O22 88.3(14) . . . . ?
O15 C48 Nd1 O16 -176.6(6) . . . . ?
C43 C48 Nd1 O16 -8.4(12) . . . . ?
O15 C48 Nd1 O20 -155.9(3) . . . 2_667 ?
O16 C48 Nd1 O20 20.7(4) . . . 2_667 ?
C43 C48 Nd1 O20 12.2(14) . . . 2_667 ?
O15 C48 Nd1 O9 65.9(3) . . . . ?
O16 C48 Nd1 O9 -117.4(4) . . . . ?
C43 C48 Nd1 O9 -125.9(14) . . . . ?
O15 C48 Nd1 O11 82.2(5) . . . 2_677 ?
O16 C48 Nd1 O11 -101.2(5) . . . 2_677 ?
C43 C48 Nd1 O11 -109.6(14) . . . 2_677 ?
O15 C48 Nd1 O1W2 134.5(9) . . . . ?
O16 C48 Nd1 O1W2 -48.9(10) . . . . ?
C43 C48 Nd1 O1W2 -57.3(17) . . . . ?
O15 C48 Nd1 O1W1 130.5(9) . . . . ?
O16 C48 Nd1 O1W1 -52.9(10) . . . . ?
C43 C48 Nd1 O1W1 -61.3(17) . . . . ?
O24 C64 Nd3 O3W2 142.0(13) . . . . ?
O25 C64 Nd3 O3W2 -36.5(14) . . . . ?
C59 C64 Nd3 O3W2 -40(2) . . . . ?
O24 C64 Nd3 O25 178.5(5) . . . . ?
C59 C64 Nd3 O25 -3.3(15) . . . . ?
O24 C64 Nd3 O17 -74.2(3) . . . . ?
O25 C64 Nd3 O17 107.4(3) . . . . ?
C59 C64 Nd3 O17 104.1(16) . . . . ?
O24 C64 Nd3 O3W1 146.9(13) . . . . ?
O25 C64 Nd3 O3W1 -31.6(13) . . . . ?
C59 C64 Nd3 O3W1 -35(2) . . . . ?
O24 C64 Nd3 O7 72.2(4) . . . 2_576 ?
O25 C64 Nd3 O7 -106.2(4) . . . 2_576 ?
C59 C64 Nd3 O7 -109.6(16) . . . 2_576 ?
O24 C64 Nd3 O28 -141.1(3) . . . 2_666 ?
O25 C64 Nd3 O28 40.4(3) . . . 2_666 ?
C59 C64 Nd3 O28 37.1(16) . . . 2_666 ?
O24 C64 Nd3 O13 -2.3(3) . . . 2_577 ?
O25 C64 Nd3 O13 179.3(3) . . . 2_577 ?
C59 C64 Nd3 O13 176.0(16) . . . 2_577 ?
O24 C64 Nd3 O2 82.8(3) . . . . ?
O25 C64 Nd3 O2 -95.7(3) . . . . ?
C59 C64 Nd3 O2 -99.0(16) . . . . ?
O24 C64 Nd3 O6 -114.0(3) . . . 2_576 ?
O25 C64 Nd3 O6 67.5(5) . . . 2_576 ?
C59 C64 Nd3 O6 64.2(17) . . . 2_576 ?
O25 C64 Nd3 O24 -178.5(5) . . . . ?
C59 C64 Nd3 O24 178.2(18) . . . . ?
O24 C64 Nd3 C16 87.9(17) . . . 2_576 ?
O25 C64 Nd3 C16 -90.5(17) . . . 2_576 ?
C59 C64 Nd3 C16 -94(2) . . . 2_576 ?
O2 C1 O1 Nd2 -27.1(10) . . . . ?
C2 C1 O1 Nd2 166.6(4) . . . . ?
O8 Nd2 O1 C1 -140.2(6) . . . . ?
O4 Nd2 O1 C1 147.0(6) 2_676 . . . ?
O14 Nd2 O1 C1 -50.5(6) 2_577 . . . ?
O15 Nd2 O1 C1 67.0(6) . . . . ?
O24 Nd2 O1 C1 45.3(6) . . . . ?
O2W2 Nd2 O1 C1 -124.0(14) . . . . ?
O2W1 Nd2 O1 C1 -125.4(15) . . . . ?
O13 Nd2 O1 C1 -20.8(6) 2_577 . . . ?
C32 Nd2 O1 C1 -36.3(6) 2_577 . . . ?
O1 C1 O2 Nd3 31.2(8) . . . . ?
C2 C1 O2 Nd3 -162.6(3) . . . . ?
O3W2 Nd3 O2 C1 176.3(18) . . . . ?
O25 Nd3 O2 C1 -96.6(4) . . . . ?
O17 Nd3 O2 C1 -5.7(6) . . . . ?
O3W1 Nd3 O2 C1 179.0(17) . . . . ?
O7 Nd3 O2 C1 102.7(4) 2_576 . . . ?
O28 Nd3 O2 C1 -153.3(4) 2_666 . . . ?
O13 Nd3 O2 C1 16.9(4) 2_577 . . . ?
O6 Nd3 O2 C1 115.4(4) 2_576 . . . ?
O24 Nd3 O2 C1 -47.9(4) . . . . ?
C16 Nd3 O2 C1 108.1(4) 2_576 . . . ?
C64 Nd3 O2 C1 -72.3(4) . . . . ?
O5 C15 O4 Nd2 -2.5(7) . . . 2_676 ?
C13 C15 O4 Nd2 174.6(3) . . . 2_676 ?
O4 C15 O5 Nd1 -82.5(16) . . . 2_676 ?
C13 C15 O5 Nd1 100.3(15) . . . 2_676 ?
O7 C16 O6 Nd4 -162.9(3) . . . 2_576 ?
C11 C16 O6 Nd4 22.2(8) . . . 2_576 ?
Nd3 C16 O6 Nd4 -162.9(5) 2_576 . . 2_576 ?
O7 C16 O6 Nd3 0.0(4) . . . 2_576 ?
C11 C16 O6 Nd3 -174.8(4) . . . 2_576 ?
O6 C16 O7 Nd3 0.0(4) . . . 2_576 ?
C11 C16 O7 Nd3 175.2(4) . . . 2_576 ?
O9 C17 O8 Nd2 32.7(10) . . . . ?
C18 C17 O8 Nd2 -152.1(4) . . . . ?
O1 Nd2 O8 C17 -152.6(6) . . . . ?
O4 Nd2 O8 C17 -84.3(6) 2_676 . . . ?
O14 Nd2 O8 C17 103.8(6) 2_577 . . . ?
O15 Nd2 O8 C17 11.2(6) . . . . ?
O24 Nd2 O8 C17 17.2(7) . . . . ?
O2W2 Nd2 O8 C17 -168.8(14) . . . . ?
O2W1 Nd2 O8 C17 -168.2(15) . . . . ?
O13 Nd2 O8 C17 105.6(6) 2_577 . . . ?
C32 Nd2 O8 C17 104.9(6) 2_577 . . . ?
O8 C17 O9 Nd1 -17.2(10) . . . . ?
C18 C17 O9 Nd1 167.8(4) . . . . ?
O5 Nd1 O9 C17 50.9(6) 2_676 . . . ?
O22 Nd1 O9 C17 26.2(7) . . . . ?
O16 Nd1 O9 C17 -64.9(6) . . . . ?
O20 Nd1 O9 C17 -146.3(6) 2_667 . . . ?
O11 Nd1 O9 C17 139.4(6) 2_677 . . . ?
O1W2 Nd1 O9 C17 -140.3(13) . . . . ?
O1W1 Nd1 O9 C17 -144.6(13) . . . . ?
C48 Nd1 O9 C17 -44.9(6) . . . . ?
O12 C31 O11 Nd1 4.6(5) . . . 2_677 ?
C29 C31 O11 Nd1 -178.8(3) . . . 2_677 ?
O11 C31 O12 Nd4 142.5(9) . . . 2_577 ?
C29 C31 O12 Nd4 -34.0(13) . . . 2_577 ?
O14 C32 O13 Nd3 -139.8(6) . . . 2_577 ?
C27 C32 O13 Nd3 44.1(11) . . . 2_577 ?
Nd2 C32 O13 Nd3 -141.2(8) 2_577 . . 2_577 ?
O14 C32 O13 Nd2 1.4(5) . . . 2_577 ?
C27 C32 O13 Nd2 -174.7(5) . . . 2_577 ?
O13 C32 O14 Nd2 -1.8(6) . . . 2_577 ?
C27 C32 O14 Nd2 174.4(3) . . . 2_577 ?
O16 C48 O15 Nd2 -150.0(6) . . . . ?
C43 C48 O15 Nd2 36.7(13) . . . . ?
Nd1 C48 O15 Nd2 -147.1(9) . . . . ?
O1 Nd2 O15 C48 -107.2(10) . . . . ?
O8 Nd2 O15 C48 91.2(10) . . . . ?
O4 Nd2 O15 C48 178.7(10) 2_676 . . . ?
O14 Nd2 O15 C48 16.5(10) 2_577 . . . ?
O24 Nd2 O15 C48 -85.5(10) . . . . ?
O2W2 Nd2 O15 C48 91(2) . . . . ?
O2W1 Nd2 O15 C48 92(2) . . . . ?
O13 Nd2 O15 C48 -28.1(10) 2_577 . . . ?
C32 Nd2 O15 C48 -4.7(10) 2_577 . . . ?
O15 C48 O16 Nd1 3.9(7) . . . . ?
C43 C48 O16 Nd1 177.3(4) . . . . ?
O5 Nd1 O16 C48 -14.2(4) 2_676 . . . ?
O22 Nd1 O16 C48 -82.2(4) . . . . ?
O20 Nd1 O16 C48 -159.8(4) 2_667 . . . ?
O9 Nd1 O16 C48 61.5(4) . . . . ?
O11 Nd1 O16 C48 141.0(4) 2_677 . . . ?
O1W2 Nd1 O16 C48 129.5(10) . . . . ?
O1W1 Nd1 O16 C48 126.6(10) . . . . ?
O18 C47 O17 Nd3 -114.2(13) . . . . ?
C45 C47 O17 Nd3 67.8(15) . . . . ?
O3W2 Nd3 O17 C47 75(3) . . . . ?
O25 Nd3 O17 C47 -16.0(14) . . . . ?
O3W1 Nd3 O17 C47 72(3) . . . . ?
O7 Nd3 O17 C47 156.5(13) 2_576 . . . ?
O28 Nd3 O17 C47 53.9(13) 2_666 . . . ?
O13 Nd3 O17 C47 -125.7(14) 2_577 . . . ?
O2 Nd3 O17 C47 -102.0(14) . . . . ?
O6 Nd3 O17 C47 125.9(14) 2_576 . . . ?
O24 Nd3 O17 C47 -61.8(14) . . . . ?
C16 Nd3 O17 C47 142.3(14) 2_576 . . . ?
C64 Nd3 O17 C47 -39.1(14) . . . . ?
O17 C47 O18 Nd4 9.0(6) . . . . ?
C45 C47 O18 Nd4 -173.1(4) . . . . ?
O4W1 Nd4 O18 C47 116.8(7) . . . . ?
O23 Nd4 O18 C47 178.4(3) 1_455 . . . ?
O12 Nd4 O18 C47 -94.0(4) 2_577 . . . ?
O27 Nd4 O18 C47 57.4(4) 2_666 . . . ?
O4W2 Nd4 O18 C47 110.0(7) . . . . ?
O6 Nd4 O18 C47 -17.1(4) 2_576 . . . ?
O21 Nd4 O18 C47 -174.8(4) 2_567 . . . ?
O21 C33 O20 Nd1 15.1(10) . . . 2_667 ?
C34 C33 O20 Nd1 178.6(4) . . . 2_667 ?
O20 C33 O21 Nd4 -50.7(8) . . . 2_567 ?
C34 C33 O21 Nd4 144.7(3) . . . 2_567 ?
O23 C63 O22 Nd1 65(2) . . . . ?
C61 C63 O22 Nd1 -108(2) . . . . ?
O5 Nd1 O22 C63 36(2) 2_676 . . . ?
O16 Nd1 O22 C63 153(2) . . . . ?
O20 Nd1 O22 C63 -124(2) 2_667 . . . ?
O9 Nd1 O22 C63 61(2) . . . . ?
O11 Nd1 O22 C63 -44(2) 2_677 . . . ?
O1W2 Nd1 O22 C63 -142(3) . . . . ?
O1W1 Nd1 O22 C63 -136(3) . . . . ?
C48 Nd1 O22 C63 131(2) . . . . ?
O22 C63 O23 Nd4 11.3(7) . . . 1_655 ?
C61 C63 O23 Nd4 -175.6(3) . . . 1_655 ?
O25 C64 O24 Nd2 -137.6(5) . . . . ?
C59 C64 O24 Nd2 41.5(10) . . . . ?
Nd3 C64 O24 Nd2 -139.0(6) . . . . ?
O25 C64 O24 Nd3 1.4(5) . . . . ?
C59 C64 O24 Nd3 -179.5(5) . . . . ?
O1 Nd2 O24 C64 71.9(7) . . . . ?
O8 Nd2 O24 C64 -101.1(7) . . . . ?
O4 Nd2 O24 C64 -1.8(7) 2_676 . . . ?
O14 Nd2 O24 C64 179.9(7) 2_577 . . . ?
O15 Nd2 O24 C64 -95.0(7) . . . . ?
O2W2 Nd2 O24 C64 88(2) . . . . ?
O2W1 Nd2 O24 C64 88(2) . . . . ?
O13 Nd2 O24 C64 153.0(7) 2_577 . . . ?
C32 Nd2 O24 C64 167.3(7) 2_577 . . . ?
O1 Nd2 O24 Nd3 -62.64(12) . . . . ?
O8 Nd2 O24 Nd3 124.43(17) . . . . ?
O4 Nd2 O24 Nd3 -136.28(12) 2_676 . . . ?
O14 Nd2 O24 Nd3 45.36(14) 2_577 . . . ?
O15 Nd2 O24 Nd3 130.50(14) . . . . ?
O2W2 Nd2 O24 Nd3 -46.5(19) . . . . ?
O2W1 Nd2 O24 Nd3 -47(2) . . . . ?
O13 Nd2 O24 Nd3 18.47(10) 2_577 . . . ?
C32 Nd2 O24 Nd3 32.76(14) 2_577 . . . ?
O3W2 Nd3 O24 C64 -44.1(16) . . . . ?
O25 Nd3 O24 C64 -0.8(3) . . . . ?
O17 Nd3 O24 C64 106.0(3) . . . . ?
O3W1 Nd3 O24 C64 -38.5(16) . . . . ?
O7 Nd3 O24 C64 -137.8(3) 2_576 . . . ?
O28 Nd3 O24 C64 42.6(3) 2_666 . . . ?
O13 Nd3 O24 C64 177.5(3) 2_577 . . . ?
O2 Nd3 O24 C64 -90.6(3) . . . . ?
O6 Nd3 O24 C64 123.5(3) 2_576 . . . ?
C16 Nd3 O24 C64 -168.9(3) 2_576 . . . ?
O3W2 Nd3 O24 Nd2 116.7(16) . . . . ?
O25 Nd3 O24 Nd2 160.0(2) . . . . ?
O17 Nd3 O24 Nd2 -93.18(13) . . . . ?
O3W1 Nd3 O24 Nd2 122.3(15) . . . . ?
O7 Nd3 O24 Nd2 23.0(2) 2_576 . . . ?
O28 Nd3 O24 Nd2 -156.64(12) 2_666 . . . ?
O13 Nd3 O24 Nd2 -21.71(11) 2_577 . . . ?
O2 Nd3 O24 Nd2 70.18(14) . . . . ?
O6 Nd3 O24 Nd2 -75.7(3) 2_576 . . . ?
C16 Nd3 O24 Nd2 -8.1(3) 2_576 . . . ?
C64 Nd3 O24 Nd2 160.8(4) . . . . ?
O24 C64 O25 Nd3 -1.7(6) . . . . ?
C59 C64 O25 Nd3 179.2(4) . . . . ?
O3W2 Nd3 O25 C64 144.1(13) . . . . ?
O17 Nd3 O25 C64 -75.5(3) . . . . ?
O3W1 Nd3 O25 C64 148.7(13) . . . . ?
O7 Nd3 O25 C64 118.6(3) 2_576 . . . ?
O28 Nd3 O25 C64 -138.2(3) 2_666 . . . ?
O13 Nd3 O25 C64 -0.8(4) 2_577 . . . ?
O2 Nd3 O25 C64 78.8(3) . . . . ?
O6 Nd3 O25 C64 -145.3(3) 2_576 . . . ?
O24 Nd3 O25 C64 0.8(3) . . . . ?
C16 Nd3 O25 C64 169.0(3) 2_576 . . . ?
O28 C49 O27 Nd4 15.4(6) . . . 2_666 ?
C50 C49 O27 Nd4 -151.0(4) . . . 2_666 ?
O27 C49 O28 Nd3 81.5(7) . . . 2_666 ?
C50 C49 O28 Nd3 -111.5(5) . . . 2_666 ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.271
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.083

