# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1051022'
_audit_update_record             
;
2015-02-24 deposited with the CCDC.
2015-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'Department of ChemistryUniversity of AnywhereSometownSomewhere, UK'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H13 N6 Nd O20, C2 H3 N'
_chemical_formula_sum            'C23 H16 N7 Nd O20'
_chemical_formula_weight         854.67

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           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   9.4980(2)
_cell_length_b                   15.7090(3)
_cell_length_c                   21.2630(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.8370(10)
_cell_angle_gamma                90.00
_cell_volume                     3172.19(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      31.94

_exptl_crystal_description       Needles
_exptl_crystal_colour            'light pink'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1692
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6299
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_process_details   
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            62474
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         36.86
_reflns_number_total             15887
_reflns_number_gt                9305
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Sir-92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0290P)²+2.4117P] 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         15887
_refine_ls_number_parameters     473
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.045
_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 0.4893(3) -0.10321(15) -0.09748(11) 0.0290(5) Uani 1 1 d . . .
C2 C 0.5603(3) -0.16130(15) -0.14301(11) 0.0320(5) Uani 1 1 d . . .
C3 C 0.7042(3) -0.16423(17) -0.14624(12) 0.0353(5) Uani 1 1 d . . .
H3 H 0.7596 -0.1306 -0.1197 0.042 Uiso 1 1 calc R . .
C4 C 0.7660(3) -0.21785(19) -0.18953(13) 0.0429(6) Uani 1 1 d . . .
C5 C 0.6890(4) -0.2686(2) -0.23056(15) 0.0569(9) Uani 1 1 d . . .
H5 H 0.7319 -0.3048 -0.2591 0.068 Uiso 1 1 calc R . .
C6 C 0.5444(3) -0.2621(2) -0.22649(16) 0.0523(8) Uani 1 1 d . . .
C7 C 0.4779(3) -0.21105(18) -0.18353(14) 0.0430(6) Uani 1 1 d . . .
H7 H 0.3802 -0.2098 -0.1815 0.052 Uiso 1 1 calc R . .
C8 C 0.9863(2) -0.14472(14) -0.01432(11) 0.0278(5) Uani 1 1 d . . .
C9 C 0.9917(3) -0.23872(15) -0.02759(13) 0.0347(5) Uani 1 1 d . . .
C10 C 0.8721(3) -0.28741(18) -0.01670(15) 0.0481(7) Uani 1 1 d . . .
H10 H 0.7922 -0.2628 0.0004 0.058 Uiso 1 1 calc R . .
C11 C 0.8742(4) -0.3727(2) -0.03180(18) 0.0608(9) Uani 1 1 d . . .
C12 C 0.9894(4) -0.4112(2) -0.05738(18) 0.0669(10) Uani 1 1 d . . .
H12 H 0.9886 -0.4687 -0.0679 0.080 Uiso 1 1 calc R . .
C13 C 1.1074(4) -0.3611(2) -0.06702(15) 0.0562(8) Uani 1 1 d . . .
C14 C 1.1106(3) -0.27486(17) -0.05253(13) 0.0423(6) Uani 1 1 d . . .
H14 H 1.1908 -0.2425 -0.0595 0.051 Uiso 1 1 calc R . .
C15 C 0.4815(2) -0.14735(15) 0.06950(11) 0.0296(5) Uani 1 1 d . . .
C16 C 0.4633(3) -0.23150(15) 0.10236(11) 0.0318(5) Uani 1 1 d . . .
C17 C 0.3317(3) -0.26969(18) 0.10270(13) 0.0421(6) Uani 1 1 d . . .
H17 H 0.2557 -0.2443 0.0820 0.051 Uiso 1 1 calc R . .
C18 C 0.3149(3) -0.3457(2) 0.13396(15) 0.0518(8) Uani 1 1 d . . .
C19 C 0.4237(4) -0.3854(2) 0.16535(15) 0.0595(9) Uani 1 1 d . . .
H19 H 0.4106 -0.4368 0.1862 0.071 Uiso 1 1 calc R . .
C20 C 0.5526(3) -0.34605(18) 0.16463(14) 0.0473(7) Uani 1 1 d . . .
C21 C 0.5757(3) -0.26995(17) 0.13380(13) 0.0405(6) Uani 1 1 d . . .
H21 H 0.6645 -0.2450 0.1341 0.049 Uiso 1 1 calc R . .
C22 C -0.0611(4) 0.4642(3) 0.2610(2) 0.0725(11) Uani 1 1 d . . .
H22A H -0.1211 0.4205 0.2772 0.109 Uiso 1 1 calc R . .
H22B H -0.0600 0.4607 0.2159 0.109 Uiso 1 1 calc R . .
H22C H -0.0960 0.5190 0.2733 0.109 Uiso 1 1 calc R . .
C23 C 0.0780(4) 0.4530(2) 0.28535(15) 0.0550(8) Uani 1 1 d . . .
N1 N 0.9206(3) -0.2201(2) -0.19267(13) 0.0565(7) Uani 1 1 d . . .
N2 N 0.4573(4) -0.3135(2) -0.27057(18) 0.0816(11) Uani 1 1 d . . .
N3 N 0.7450(5) -0.4234(2) -0.0204(2) 0.0971(13) Uani 1 1 d . . .
N4 N 1.2356(5) -0.3993(2) -0.09430(17) 0.0831(11) Uani 1 1 d . . .
N5 N 0.1725(4) -0.3847(2) 0.13463(16) 0.0782(10) Uani 1 1 d . . .
N6 N 0.6698(4) -0.38557(19) 0.20043(15) 0.0677(9) Uani 1 1 d . . .
N7 N 0.1861(4) 0.4447(2) 0.30635(16) 0.0825(11) Uani 1 1 d . . .
O1 O 0.56150(18) -0.06215(11) -0.05832(8) 0.0359(4) Uani 1 1 d . . .
O2 O 0.35860(18) -0.09754(13) -0.10177(9) 0.0421(4) Uani 1 1 d . . .
O3 O 0.9866(2) -0.16292(19) -0.16819(13) 0.0729(8) Uani 1 1 d . . .
O4 O 0.9750(3) -0.2793(2) -0.21994(16) 0.0979(11) Uani 1 1 d . . .
O5 O 0.5133(4) -0.3375(3) -0.31875(19) 0.1487(19) Uani 1 1 d . . .
O6 O 0.3354(3) -0.3245(2) -0.25948(17) 0.0966(11) Uani 1 1 d . . .
O7 O 0.87628(19) -0.11725(12) 0.00973(10) 0.0432(4) Uani 1 1 d . . .
O8 O 1.08944(18) -0.10116(11) -0.02936(9) 0.0370(4) Uani 1 1 d . . .
O9 O 0.6445(4) -0.3876(2) 0.0030(3) 0.1485(19) Uani 1 1 d . . .
O10 O 0.7508(5) -0.49908(18) -0.0321(2) 0.1221(15) Uani 1 1 d . . .
O11 O 1.2261(4) -0.4740(2) -0.1107(2) 0.1212(14) Uani 1 1 d . . .
O12 O 1.3403(4) -0.3566(2) -0.0974(2) 0.1200(15) Uani 1 1 d . . .
O13 O 0.59827(18) -0.11107(12) 0.07428(9) 0.0377(4) Uani 1 1 d . . .
O14 O 0.37525(17) -0.12090(11) 0.03952(9) 0.0358(4) Uani 1 1 d . . .
O15 O 0.0822(3) -0.3554(2) 0.10141(18) 0.1050(12) Uani 1 1 d . . .
O16 O 0.1583(4) -0.4466(3) 0.16735(18) 0.1343(17) Uani 1 1 d . . .
O17 O 0.6417(3) -0.44495(19) 0.23481(14) 0.0939(10) Uani 1 1 d . . .
O18 O 0.7871(3) -0.35601(19) 0.19360(17) 0.0955(11) Uani 1 1 d . . .
O1W O 0.8573(2) -0.01986(14) 0.12413(9) 0.0414(4) Uani 1 1 d D . .
H11W H 0.826(3) 0.0131(17) 0.1490(13) 0.050 Uiso 1 1 d D . .
H12W H 0.866(3) -0.0653(14) 0.1408(14) 0.050 Uiso 1 1 d D . .
O2W O 0.84544(19) 0.01022(13) -0.08640(9) 0.0396(4) Uani 1 1 d D . .
H21W H 0.9297(19) 0.0085(19) -0.0925(16) 0.048 Uiso 1 1 d D . .
H22W H 0.812(3) 0.0346(19) -0.1168(11) 0.048 Uiso 1 1 d D . .
Nd1 Nd 0.721756(11) 0.001768(7) 0.017452(5) 0.02273(3) 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
C1 O2 1.246(3) . ?
C1 O1 1.250(3) . ?
C1 C2 1.498(3) . ?
C2 C3 1.370(3) . ?
C2 C7 1.395(3) . ?
C3 C4 1.385(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(4) . ?
C4 N1 1.471(4) . ?
C5 C6 1.382(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.376(4) . ?
C6 N2 1.481(4) . ?
C7 H7 0.9300 . ?
C8 O8 1.241(3) . ?
C8 O7 1.247(3) . ?
C8 C9 1.504(3) . ?
C9 C14 1.377(4) . ?
C9 C10 1.392(4) . ?
C10 C11 1.378(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(5) . ?
C11 N3 1.486(5) . ?
C12 C13 1.387(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(4) . ?
C13 N4 1.484(5) . ?
C14 H14 0.9300 . ?
C15 O13 1.250(3) . ?
C15 O14 1.256(3) . ?
C15 C16 1.506(3) . ?
C16 C17 1.386(4) . ?
C16 C21 1.390(3) . ?
C17 C18 1.377(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(4) . ?
C18 N5 1.486(4) . ?
C19 C20 1.372(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(4) . ?
C20 N6 1.476(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.423(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N7 1.122(4) . ?
N1 O3 1.208(4) . ?
N1 O4 1.215(4) . ?
N2 O6 1.198(4) . ?
N2 O5 1.220(5) . ?
N3 O10 1.216(4) . ?
N3 O9 1.219(5) . ?
N4 O12 1.202(5) . ?
N4 O11 1.226(4) . ?
N5 O15 1.195(4) . ?
N5 O16 1.204(4) . ?
N6 O17 1.217(4) . ?
N6 O18 1.218(4) . ?
O1 Nd1 2.4186(16) . ?
O2 Nd1 2.4699(18) 3_655 ?
O7 Nd1 2.3840(18) . ?
O8 Nd1 2.3883(16) 3_755 ?
O13 Nd1 2.4534(17) . ?
O14 Nd1 2.4054(16) 3_655 ?
O1W Nd1 2.6140(18) . ?
O1W H11W 0.803(17) . ?
O1W H12W 0.799(17) . ?
O2W Nd1 2.5199(18) . ?
O2W H21W 0.813(18) . ?
O2W H22W 0.812(17) . ?
Nd1 O8 2.3883(16) 3_755 ?
Nd1 O14 2.4054(16) 3_655 ?
Nd1 O2 2.4699(18) 3_655 ?

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 123.2(2) . . ?
O2 C1 C2 117.0(2) . . ?
O1 C1 C2 119.8(2) . . ?
C3 C2 C7 120.1(2) . . ?
C3 C2 C1 120.8(2) . . ?
C7 C2 C1 119.1(2) . . ?
C2 C3 C4 119.1(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 123.0(3) . . ?
C5 C4 N1 118.5(3) . . ?
C3 C4 N1 118.5(2) . . ?
C6 C5 C4 115.8(3) . . ?
C6 C5 H5 122.1 . . ?
C4 C5 H5 122.1 . . ?
C7 C6 C5 123.4(3) . . ?
C7 C6 N2 118.8(3) . . ?
C5 C6 N2 117.8(3) . . ?
C6 C7 C2 118.6(3) . . ?
C6 C7 H7 120.7 . . ?
C2 C7 H7 120.7 . . ?
O8 C8 O7 125.8(2) . . ?
O8 C8 C9 117.6(2) . . ?
O7 C8 C9 116.6(2) . . ?
C14 C9 C10 120.9(2) . . ?
C14 C9 C8 120.5(2) . . ?
C10 C9 C8 118.6(2) . . ?
C11 C10 C9 118.7(3) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 122.5(3) . . ?
C12 C11 N3 119.6(3) . . ?
C10 C11 N3 117.9(3) . . ?
C11 C12 C13 117.3(3) . . ?
C11 C12 H12 121.3 . . ?
C13 C12 H12 121.3 . . ?
C12 C13 C14 122.4(3) . . ?
C12 C13 N4 119.8(3) . . ?
C14 C13 N4 117.8(3) . . ?
C9 C14 C13 118.2(3) . . ?
C9 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
O13 C15 O14 126.6(2) . . ?
O13 C15 C16 118.0(2) . . ?
O14 C15 C16 115.4(2) . . ?
C17 C16 C21 119.7(2) . . ?
C17 C16 C15 119.5(2) . . ?
C21 C16 C15 120.8(2) . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C17 122.5(3) . . ?
C19 C18 N5 119.1(3) . . ?
C17 C18 N5 118.3(3) . . ?
C20 C19 C18 117.1(3) . . ?
C20 C19 H19 121.5 . . ?
C18 C19 H19 121.5 . . ?
C19 C20 C21 122.9(3) . . ?
C19 C20 N6 118.1(3) . . ?
C21 C20 N6 119.0(3) . . ?
C20 C21 C16 118.5(3) . . ?
C20 C21 H21 120.7 . . ?
C16 C21 H21 120.7 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 C22 177.9(4) . . ?
O3 N1 O4 123.5(3) . . ?
O3 N1 C4 118.3(3) . . ?
O4 N1 C4 118.1(3) . . ?
O6 N2 O5 123.7(3) . . ?
O6 N2 C6 119.1(3) . . ?
O5 N2 C6 117.0(4) . . ?
O10 N3 O9 125.0(4) . . ?
O10 N3 C11 116.8(4) . . ?
O9 N3 C11 118.1(3) . . ?
O12 N4 O11 125.2(4) . . ?
O12 N4 C13 118.7(3) . . ?
O11 N4 C13 116.2(4) . . ?
O15 N5 O16 124.6(4) . . ?
O15 N5 C18 118.7(3) . . ?
O16 N5 C18 116.6(4) . . ?
O17 N6 O18 124.9(3) . . ?
O17 N6 C20 117.5(4) . . ?
O18 N6 C20 117.6(3) . . ?
C1 O1 Nd1 172.61(17) . . ?
C1 O2 Nd1 107.96(14) . 3_655 ?
C8 O7 Nd1 145.08(16) . . ?
C8 O8 Nd1 158.08(16) . 3_755 ?
C15 O13 Nd1 136.01(15) . . ?
C15 O14 Nd1 144.26(16) . 3_655 ?
Nd1 O1W H11W 108(2) . . ?
Nd1 O1W H12W 123(2) . . ?
H11W O1W H12W 109(3) . . ?
Nd1 O2W H21W 128(2) . . ?
Nd1 O2W H22W 123(2) . . ?
H21W O2W H22W 105(3) . . ?
O7 Nd1 O8 93.32(6) . 3_755 ?
O7 Nd1 O14 143.82(7) . 3_655 ?
O8 Nd1 O14 79.99(6) 3_755 3_655 ?
O7 Nd1 O1 90.61(7) . . ?
O8 Nd1 O1 143.73(6) 3_755 . ?
O14 Nd1 O1 75.81(6) 3_655 . ?
O7 Nd1 O13 76.50(6) . . ?
O8 Nd1 O13 141.60(6) 3_755 . ?
O14 Nd1 O13 128.89(6) 3_655 . ?
O1 Nd1 O13 74.18(6) . . ?
O7 Nd1 O2 136.45(7) . 3_655 ?
O8 Nd1 O2 76.37(6) 3_755 3_655 ?
O14 Nd1 O2 76.79(7) 3_655 3_655 ?
O1 Nd1 O2 122.57(6) . 3_655 ?
O13 Nd1 O2 85.85(7) . 3_655 ?
O7 Nd1 O2W 71.68(7) . . ?
O8 Nd1 O2W 72.52(6) 3_755 . ?
O14 Nd1 O2W 72.41(6) 3_655 . ?
O1 Nd1 O2W 74.63(6) . . ?
O13 Nd1 O2W 134.59(7) . . ?
O2 Nd1 O2W 139.20(7) 3_655 . ?
O7 Nd1 O1W 70.24(7) . . ?
O8 Nd1 O1W 68.50(7) 3_755 . ?
O14 Nd1 O1W 135.91(6) 3_655 . ?
O1 Nd1 O1W 145.22(6) . . ?
O13 Nd1 O1W 73.24(6) . . ?
O2 Nd1 O1W 66.59(6) 3_655 . ?
O2W Nd1 O1W 122.50(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
O2 C1 C2 C3 172.7(2) . . . . ?
O1 C1 C2 C3 -6.0(4) . . . . ?
O2 C1 C2 C7 -5.5(4) . . . . ?
O1 C1 C2 C7 175.7(2) . . . . ?
C7 C2 C3 C4 -0.8(4) . . . . ?
C1 C2 C3 C4 -179.1(2) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C2 C3 C4 N1 179.7(3) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
N1 C4 C5 C6 -178.3(3) . . . . ?
C4 C5 C6 C7 -2.1(6) . . . . ?
C4 C5 C6 N2 178.5(3) . . . . ?
C5 C6 C7 C2 1.9(5) . . . . ?
N2 C6 C7 C2 -178.6(3) . . . . ?
C3 C2 C7 C6 -0.4(4) . . . . ?
C1 C2 C7 C6 177.9(3) . . . . ?
O8 C8 C9 C14 3.3(4) . . . . ?
O7 C8 C9 C14 -178.2(2) . . . . ?
O8 C8 C9 C10 -173.9(2) . . . . ?
O7 C8 C9 C10 4.5(4) . . . . ?
C14 C9 C10 C11 -0.5(5) . . . . ?
C8 C9 C10 C11 176.7(3) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C9 C10 C11 N3 -179.5(3) . . . . ?
C10 C11 C12 C13 0.9(6) . . . . ?
N3 C11 C12 C13 -179.9(4) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
C11 C12 C13 N4 179.7(3) . . . . ?
C10 C9 C14 C13 0.5(4) . . . . ?
C8 C9 C14 C13 -176.6(3) . . . . ?
C12 C13 C14 C9 0.2(5) . . . . ?
N4 C13 C14 C9 179.6(3) . . . . ?
O13 C15 C16 C17 174.3(2) . . . . ?
O14 C15 C16 C17 -5.9(4) . . . . ?
O13 C15 C16 C21 -3.8(4) . . . . ?
O14 C15 C16 C21 176.0(2) . . . . ?
C21 C16 C17 C18 -0.4(4) . . . . ?
C15 C16 C17 C18 -178.6(3) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C16 C17 C18 N5 179.0(3) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
N5 C18 C19 C20 -178.6(3) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C18 C19 C20 N6 177.3(3) . . . . ?
C19 C20 C21 C16 0.2(5) . . . . ?
N6 C20 C21 C16 -177.4(3) . . . . ?
C17 C16 C21 C20 0.2(4) . . . . ?
C15 C16 C21 C20 178.3(3) . . . . ?
C5 C4 N1 O3 163.0(3) . . . . ?
C3 C4 N1 O3 -16.2(5) . . . . ?
C5 C4 N1 O4 -16.8(5) . . . . ?
C3 C4 N1 O4 164.0(3) . . . . ?
C7 C6 N2 O6 -16.3(6) . . . . ?
C5 C6 N2 O6 163.2(4) . . . . ?
C7 C6 N2 O5 158.8(4) . . . . ?
C5 C6 N2 O5 -21.7(6) . . . . ?
C12 C11 N3 O10 3.1(7) . . . . ?
C10 C11 N3 O10 -177.7(4) . . . . ?
C12 C11 N3 O9 179.3(5) . . . . ?
C10 C11 N3 O9 -1.5(7) . . . . ?
C12 C13 N4 O12 -174.0(4) . . . . ?
C14 C13 N4 O12 6.6(6) . . . . ?
C12 C13 N4 O11 4.4(6) . . . . ?
C14 C13 N4 O11 -175.0(4) . . . . ?
C19 C18 N5 O15 -171.4(4) . . . . ?
C17 C18 N5 O15 9.9(6) . . . . ?
C19 C18 N5 O16 5.7(6) . . . . ?
C17 C18 N5 O16 -173.0(4) . . . . ?
C19 C20 N6 O17 -8.9(5) . . . . ?
C21 C20 N6 O17 168.9(3) . . . . ?
C19 C20 N6 O18 171.5(4) . . . . ?
C21 C20 N6 O18 -10.7(5) . . . . ?
O1 C1 O2 Nd1 -3.5(3) . . . 3_655 ?
C2 C1 O2 Nd1 177.77(17) . . . 3_655 ?
O8 C8 O7 Nd1 29.4(5) . . . . ?
C9 C8 O7 Nd1 -148.9(2) . . . . ?
O7 C8 O8 Nd1 53.7(6) . . . 3_755 ?
C9 C8 O8 Nd1 -128.0(4) . . . 3_755 ?
O14 C15 O13 Nd1 -17.8(4) . . . . ?
C16 C15 O13 Nd1 162.06(17) . . . . ?
O13 C15 O14 Nd1 -8.1(5) . . . 3_655 ?
C16 C15 O14 Nd1 172.05(19) . . . 3_655 ?
C8 O7 Nd1 O8 -44.1(3) . . . 3_755 ?
C8 O7 Nd1 O14 33.4(4) . . . 3_655 ?
C8 O7 Nd1 O1 99.8(3) . . . . ?
C8 O7 Nd1 O13 173.4(3) . . . . ?
C8 O7 Nd1 O2 -117.8(3) . . . 3_655 ?
C8 O7 Nd1 O2W 26.2(3) . . . . ?
C8 O7 Nd1 O1W -109.9(3) . . . . ?
C15 O13 Nd1 O7 -121.3(3) . . . . ?
C15 O13 Nd1 O8 160.6(2) . . . 3_755 ?
C15 O13 Nd1 O14 29.4(3) . . . 3_655 ?
C15 O13 Nd1 O1 -26.8(2) . . . . ?
C15 O13 Nd1 O2 98.8(2) . . . 3_655 ?
C15 O13 Nd1 O2W -75.0(3) . . . . ?
C15 O13 Nd1 O1W 165.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        36.86
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.428
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.104
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1051023'
_audit_update_record             
;
2015-02-24 deposited with the CCDC.
2015-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'Department of ChemistryUniversity of AnywhereSometownSomewhere, UK'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H13 N4 Nd O16'
_chemical_formula_sum            'C16 H13 N4 Nd O16'
_chemical_formula_weight         661.54

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           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   17.5380(5)
_cell_length_b                   6.9480(2)
_cell_length_c                   19.1470(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.6840(12)
_cell_angle_gamma                90.00
_cell_volume                     2284.80(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      26.39

_exptl_crystal_description       Prism
_exptl_crystal_colour            Pink
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1300
_exptl_absorpt_coefficient_mu    2.362
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6179
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18573
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         26.39
_reflns_number_total             8187
_reflns_number_gt                7783
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Sir-92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0494P)²+3.6966P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(10)
_refine_ls_number_reflns         8187
_refine_ls_number_parameters     693
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0575
_refine_ls_goodness_of_fit_ref   0.702
_refine_ls_restrained_S_all      0.701
_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
C1 C 0.6534(2) 0.3484(6) 0.4901(2) 0.0227(9) Uani 1 1 d . . .
C2 C 0.7354(3) 0.3109(7) 0.4784(3) 0.0268(10) Uani 1 1 d . . .
C3 C 0.8015(3) 0.3472(8) 0.5308(3) 0.0394(13) Uani 1 1 d . . .
C4 C 0.8757(3) 0.3332(10) 0.5176(3) 0.0506(15) Uani 1 1 d . . .
H4 H 0.9190 0.3636 0.5526 0.061 Uiso 1 1 calc R . .
C5 C 0.8837(3) 0.2734(9) 0.4517(3) 0.0449(14) Uani 1 1 d . . .
C6 C 0.8210(3) 0.2330(9) 0.3982(3) 0.0437(14) Uani 1 1 d . . .
H6 H 0.8279 0.1935 0.3535 0.052 Uiso 1 1 calc R . .
C7 C 0.7468(3) 0.2528(8) 0.4126(3) 0.0373(12) Uani 1 1 d . . .
H7 H 0.7037 0.2261 0.3768 0.045 Uiso 1 1 calc R . .
C8 C 0.6673(3) 0.7151(9) 0.7260(2) 0.0332(11) Uani 1 1 d . . .
C9 C 0.7543(3) 0.7247(9) 0.7537(2) 0.0341(12) Uani 1 1 d . . .
C10 C 0.7962(3) 0.6031(7) 0.8047(3) 0.0318(11) Uani 1 1 d . . .
C11 C 0.8759(3) 0.6220(8) 0.8288(3) 0.0383(12) Uani 1 1 d . . .
H11 H 0.9033 0.5404 0.8635 0.046 Uiso 1 1 calc R . .
C12 C 0.9123(3) 0.7648(9) 0.7995(3) 0.0437(14) Uani 1 1 d . . .
C13 C 0.8751(3) 0.8891(10) 0.7496(3) 0.0577(18) Uani 1 1 d . . .
H13 H 0.9024 0.9842 0.7309 0.069 Uiso 1 1 calc R . .
C14 C 0.7944(3) 0.8709(10) 0.7270(3) 0.0554(18) Uani 1 1 d . . .
H14 H 0.7675 0.9571 0.6938 0.067 Uiso 1 1 calc R . .
C15 C 0.3568(2) 0.4285(8) 0.7788(2) 0.0270(9) Uani 1 1 d . . .
C16 C 0.2706(3) 0.3799(7) 0.7586(2) 0.0292(11) Uani 1 1 d . . .
C17 C 0.2363(3) 0.2892(8) 0.6956(3) 0.0342(11) Uani 1 1 d . . .
C18 C 0.1572(3) 0.2540(9) 0.6761(3) 0.0441(14) Uani 1 1 d . . .
H18 H 0.1353 0.1917 0.6338 0.053 Uiso 1 1 calc R . .
C19 C 0.1123(3) 0.3176(10) 0.7237(3) 0.0486(15) Uani 1 1 d . . .
C20 C 0.1431(3) 0.4090(11) 0.7856(3) 0.0536(16) Uani 1 1 d . . .
H20 H 0.1112 0.4511 0.8158 0.064 Uiso 1 1 calc R . .
C21 C 0.2230(3) 0.4390(10) 0.8033(3) 0.0437(13) Uani 1 1 d . . .
H21 H 0.2446 0.4999 0.8460 0.052 Uiso 1 1 calc R . .
C22 C 0.3460(2) 0.2449(6) 1.0105(2) 0.0241(10) Uani 1 1 d . . .
C23 C 0.2579(2) 0.2545(6) 0.9940(3) 0.0255(10) Uani 1 1 d . . .
C24 C 0.2116(3) 0.1148(7) 0.9538(3) 0.0291(10) Uani 1 1 d . . .
C25 C 0.1319(3) 0.1222(8) 0.9391(3) 0.0390(12) Uani 1 1 d . . .
H25 H 0.1024 0.0279 0.9115 0.047 Uiso 1 1 calc R . .
C26 C 0.0974(3) 0.2721(8) 0.9662(3) 0.0376(12) Uani 1 1 d . . .
C27 C 0.1388(3) 0.4119(9) 1.0079(3) 0.0463(14) Uani 1 1 d . . .
H27 H 0.1136 0.5112 1.0268 0.056 Uiso 1 1 calc R . .
C28 C 0.2191(3) 0.4008(8) 1.0212(3) 0.0420(13) Uani 1 1 d . . .
H28 H 0.2481 0.4949 1.0494 0.050 Uiso 1 1 calc R . .
C29 C 0.4747(2) 0.7026(7) 0.4006(2) 0.0213(8) Uani 1 1 d . . .
C30 C 0.4382(4) 0.7010(12) 0.3234(3) 0.0528(16) Uani 1 1 d . . .
H30A H 0.4746 0.6513 0.2967 0.079 Uiso 1 1 calc R . .
H30B H 0.4237 0.8297 0.3080 0.079 Uiso 1 1 calc R . .
H30C H 0.3926 0.6209 0.3158 0.079 Uiso 1 1 calc R . .
C31 C 0.5414(2) 0.4174(7) 1.0967(2) 0.0221(8) Uani 1 1 d . . .
C32 C 0.5522(4) 0.4256(10) 1.1755(2) 0.0485(15) Uani 1 1 d . . .
H32A H 0.5749 0.5470 1.1923 0.073 Uiso 1 1 calc R . .
H32B H 0.5860 0.3231 1.1963 0.073 Uiso 1 1 calc R . .
H32C H 0.5026 0.4122 1.1889 0.073 Uiso 1 1 calc R . .
N1 N 0.7940(3) 0.3925(12) 0.6029(3) 0.0668(18) Uani 1 1 d . . .
N2 N 0.9634(3) 0.2480(10) 0.4379(3) 0.0677(19) Uani 1 1 d . . .
N3 N 0.7573(2) 0.4446(7) 0.8340(2) 0.0405(11) Uani 1 1 d . . .
N4 N 0.9981(3) 0.7781(9) 0.8215(3) 0.0530(14) Uani 1 1 d . . .
N5 N 0.2833(3) 0.2192(8) 0.6453(3) 0.0478(12) Uani 1 1 d . . .
N6 N 0.0275(3) 0.2788(11) 0.7058(4) 0.072(2) Uani 1 1 d . . .
N7 N 0.2483(2) -0.0448(8) 0.9213(3) 0.0462(12) Uani 1 1 d . . .
N8 N 0.0117(3) 0.2831(8) 0.9483(3) 0.0481(13) Uani 1 1 d . . .
O1 O 0.64343(19) 0.4976(5) 0.5216(2) 0.0369(8) Uani 1 1 d . . .
O2 O 0.60331(15) 0.2238(5) 0.46489(15) 0.0249(6) Uani 1 1 d . . .
O1W O 0.6520(2) 0.8829(5) 0.5291(3) 0.0431(10) Uani 1 1 d D . .
H11W H 0.642(4) 0.977(6) 0.503(3) 0.052 Uiso 1 1 d D . .
H12W H 0.682(3) 0.828(9) 0.510(3) 0.052 Uiso 1 1 d D . .
O3 O 0.7522(4) 0.2942(10) 0.6303(3) 0.098(2) Uani 1 1 d . . .
O2W O 0.49035(18) 0.7201(6) 0.66786(17) 0.0339(8) Uani 1 1 d D . .
H21W H 0.528(2) 0.738(9) 0.701(2) 0.041 Uiso 1 1 d D . .
H22W H 0.451(2) 0.682(9) 0.679(3) 0.041 Uiso 1 1 d D . .
O4 O 0.8321(4) 0.5181(16) 0.6320(4) 0.162(5) Uani 1 1 d . . .
O3W O 0.6129(2) 0.2149(7) 0.9257(3) 0.0575(12) Uani 1 1 d D . .
H31W H 0.651(3) 0.270(9) 0.918(4) 0.069 Uiso 1 1 d D . .
H32W H 0.621(4) 0.107(5) 0.944(4) 0.069 Uiso 1 1 d D . .
O5 O 1.0170(3) 0.3008(11) 0.4838(3) 0.105(2) Uani 1 1 d . . .
O4W O 0.5337(2) 0.4855(7) 0.82436(19) 0.0416(10) Uani 1 1 d D . .
H41W H 0.573(2) 0.541(8) 0.819(3) 0.050 Uiso 1 1 d D . .
H42W H 0.492(2) 0.498(10) 0.796(3) 0.050 Uiso 1 1 d D . .
O6 O 0.9703(3) 0.1724(11) 0.3829(3) 0.093(2) Uani 1 1 d . . .
O7 O 0.64662(17) 0.6923(8) 0.66025(16) 0.0436(9) Uani 1 1 d . . .
O8 O 0.6239(2) 0.7405(7) 0.76856(18) 0.0488(11) Uani 1 1 d . . .
O9 O 0.7008(3) 0.3733(7) 0.7986(2) 0.0713(15) Uani 1 1 d . . .
O10 O 0.7820(3) 0.3975(10) 0.8953(2) 0.0804(17) Uani 1 1 d . . .
O11 O 1.0300(2) 0.6805(9) 0.8719(3) 0.0723(14) Uani 1 1 d . . .
O12 O 1.0324(2) 0.8872(10) 0.7887(3) 0.0784(17) Uani 1 1 d . . .
O13 O 0.3890(2) 0.4949(7) 0.73241(19) 0.0488(11) Uani 1 1 d . . .
O14 O 0.38701(19) 0.3957(6) 0.84233(18) 0.0372(8) Uani 1 1 d . . .
O15 O 0.3420(3) 0.1302(8) 0.6689(3) 0.0729(15) Uani 1 1 d . . .
O16 O 0.2588(3) 0.2537(8) 0.5829(2) 0.0733(16) Uani 1 1 d . . .
O17 O 0.0035(3) 0.1782(11) 0.6541(3) 0.091(2) Uani 1 1 d . . .
O18 O -0.0119(3) 0.3491(10) 0.7437(3) 0.101(2) Uani 1 1 d . . .
O19 O 0.2960(3) -0.0024(8) 0.8868(3) 0.0680(14) Uani 1 1 d . . .
O20 O 0.2272(3) -0.2069(7) 0.9314(4) 0.0889(19) Uani 1 1 d . . .
O21 O -0.0225(2) 0.1868(9) 0.8988(3) 0.0675(13) Uani 1 1 d . . .
O22 O -0.0204(2) 0.3895(9) 0.9838(3) 0.0740(15) Uani 1 1 d . . .
O23 O 0.38130(16) 0.3874(5) 0.99392(17) 0.0274(7) Uani 1 1 d . . .
O24 O 0.37530(17) 0.0946(5) 1.04006(19) 0.0317(8) Uani 1 1 d . . .
O25 O 0.5286(2) 0.5715(5) 1.06091(17) 0.0224(7) Uani 1 1 d . . .
O26 O 0.54258(17) 0.2606(5) 1.06454(17) 0.0232(8) Uani 1 1 d . . .
O27 O 0.4841(2) 0.5467(5) 0.43493(17) 0.0237(7) Uani 1 1 d . . .
O28 O 0.49665(18) 0.8589(5) 0.43205(16) 0.0235(8) Uani 1 1 d . . .
Nd1 Nd 0.541917(12) 0.69875(3) 0.557811(11) 0.01730(6) Uani 1 1 d . . .
Nd2 Nd 0.498881(12) 0.41902(3) 0.938052(11) 0.01680(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
C1 O1 1.230(5) . ?
C1 O2 1.258(5) . ?
C1 C2 1.523(6) . ?
C2 C7 1.374(7) . ?
C2 C3 1.394(7) . ?
C3 C4 1.378(7) . ?
C3 N1 1.448(7) . ?
C4 C5 1.363(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(8) . ?
C5 N2 1.483(6) . ?
C6 C7 1.391(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O8 1.235(6) . ?
C8 O7 1.248(5) . ?
C8 C9 1.512(6) . ?
C9 C10 1.384(7) . ?
C9 C14 1.391(8) . ?
C10 C11 1.387(6) . ?
C10 N3 1.466(7) . ?
C11 C12 1.361(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.353(8) . ?
C12 N4 1.481(7) . ?
C13 C14 1.399(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O13 1.233(6) . ?
C15 O14 1.246(5) . ?
C15 C16 1.520(6) . ?
C16 C21 1.374(7) . ?
C16 C17 1.386(7) . ?
C17 C18 1.383(7) . ?
C17 N5 1.472(7) . ?
C18 C19 1.391(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.357(9) . ?
C19 N6 1.481(7) . ?
C20 C21 1.389(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O23 1.243(5) . ?
C22 O24 1.248(5) . ?
C22 C23 1.514(6) . ?
C23 C28 1.383(7) . ?
C23 C24 1.393(7) . ?
C24 C25 1.369(6) . ?
C24 N7 1.482(6) . ?
C25 C26 1.359(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.369(8) . ?
C26 N8 1.474(6) . ?
C27 C28 1.383(6) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 O27 1.261(6) . ?
C29 O28 1.264(6) . ?
C29 C30 1.486(6) . ?
C29 Nd1 3.003(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O26 1.253(6) . ?
C31 O25 1.267(6) . ?
C31 C32 1.483(6) . ?
C31 Nd2 2.978(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N1 O4 1.169(9) . ?
N1 O3 1.197(9) . ?
N2 O6 1.205(8) . ?
N2 O5 1.206(8) . ?
N3 O9 1.188(6) . ?
N3 O10 1.212(6) . ?
N4 O12 1.218(7) . ?
N4 O11 1.218(7) . ?
N5 O15 1.207(7) . ?
N5 O16 1.209(6) . ?
N6 O18 1.202(9) . ?
N6 O17 1.215(9) . ?
N7 O19 1.201(6) . ?
N7 O20 1.213(7) . ?
N8 O21 1.214(7) . ?
N8 O22 1.217(7) . ?
O1 Nd1 2.470(3) . ?
O2 Nd1 2.502(3) 2_646 ?
O1W Nd1 2.469(4) . ?
O1W H11W 0.82(5) . ?
O1W H12W 0.80(6) . ?
O2W Nd1 2.460(3) . ?
O2W H21W 0.82(2) . ?
O2W H22W 0.82(2) . ?
O3W Nd2 2.501(4) . ?
O3W H31W 0.81(6) . ?
O3W H32W 0.83(5) . ?
O4W Nd2 2.421(3) . ?
O4W H41W 0.81(2) . ?
O4W H42W 0.82(5) . ?
O7 Nd1 2.400(3) . ?
O14 Nd2 2.404(3) . ?
O23 Nd2 2.518(3) . ?
O24 Nd2 2.482(3) 2_647 ?
O25 Nd2 2.463(3) 2_657 ?
O25 Nd2 2.536(3) . ?
O26 Nd2 2.480(3) 2_647 ?
O26 Nd2 2.629(3) . ?
O27 Nd1 2.470(3) 2_646 ?
O27 Nd1 2.591(3) . ?
O28 Nd1 2.474(3) 2_656 ?
O28 Nd1 2.625(3) . ?
Nd1 O27 2.470(3) 2_656 ?
Nd1 O28 2.474(3) 2_646 ?
Nd1 O2 2.502(3) 2_656 ?
Nd2 O25 2.463(3) 2_647 ?
Nd2 O26 2.480(3) 2_657 ?
Nd2 O24 2.482(3) 2_657 ?

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 127.6(4) . . ?
O1 C1 C2 116.7(4) . . ?
O2 C1 C2 115.7(4) . . ?
C7 C2 C3 117.3(4) . . ?
C7 C2 C1 120.1(4) . . ?
C3 C2 C1 122.4(4) . . ?
C4 C3 C2 122.3(5) . . ?
C4 C3 N1 117.5(5) . . ?
C2 C3 N1 120.2(5) . . ?
C5 C4 C3 118.0(5) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 122.4(5) . . ?
C4 C5 N2 118.6(5) . . ?
C6 C5 N2 119.0(5) . . ?
C5 C6 C7 118.3(5) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C2 C7 C6 121.7(5) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
O8 C8 O7 126.3(4) . . ?
O8 C8 C9 118.3(4) . . ?
O7 C8 C9 115.3(4) . . ?
C10 C9 C14 118.1(4) . . ?
C10 C9 C8 125.0(5) . . ?
C14 C9 C8 116.9(5) . . ?
C9 C10 C11 122.1(5) . . ?
C9 C10 N3 120.5(4) . . ?
C11 C10 N3 117.4(4) . . ?
C12 C11 C10 117.3(5) . . ?
C12 C11 H11 121.4 . . ?
C10 C11 H11 121.4 . . ?
C13 C12 C11 123.8(5) . . ?
C13 C12 N4 118.6(5) . . ?
C11 C12 N4 117.6(5) . . ?
C12 C13 C14 118.3(5) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C9 C14 C13 120.4(5) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
O13 C15 O14 127.3(4) . . ?
O13 C15 C16 118.4(4) . . ?
O14 C15 C16 114.3(4) . . ?
C21 C16 C17 117.8(4) . . ?
C21 C16 C15 118.3(4) . . ?
C17 C16 C15 123.9(4) . . ?
C18 C17 C16 123.4(5) . . ?
C18 C17 N5 115.5(5) . . ?
C16 C17 N5 121.1(4) . . ?
C17 C18 C19 115.9(5) . . ?
C17 C18 H18 122.1 . . ?
C19 C18 H18 122.1 . . ?
C20 C19 C18 122.9(5) . . ?
C20 C19 N6 119.4(6) . . ?
C18 C19 N6 117.7(6) . . ?
C19 C20 C21 119.1(5) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C16 C21 C20 120.9(5) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
O23 C22 O24 127.0(4) . . ?
O23 C22 C23 116.9(4) . . ?
O24 C22 C23 116.2(4) . . ?
C28 C23 C24 116.4(4) . . ?
C28 C23 C22 120.8(4) . . ?
C24 C23 C22 122.8(4) . . ?
C25 C24 C23 123.0(5) . . ?
C25 C24 N7 117.0(4) . . ?
C23 C24 N7 119.9(4) . . ?
C26 C25 C24 117.7(5) . . ?
C26 C25 H25 121.1 . . ?
C24 C25 H25 121.1 . . ?
C25 C26 C27 122.8(4) . . ?
C25 C26 N8 117.6(5) . . ?
C27 C26 N8 119.6(5) . . ?
C26 C27 C28 117.9(5) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
C27 C28 C23 122.1(5) . . ?
C27 C28 H28 118.9 . . ?
C23 C28 H28 118.9 . . ?
O27 C29 O28 119.6(4) . . ?
O27 C29 C30 119.8(5) . . ?
O28 C29 C30 120.6(5) . . ?
O27 C29 Nd1 59.0(2) . . ?
O28 C29 Nd1 60.6(2) . . ?
C30 C29 Nd1 177.4(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O26 C31 O25 119.2(4) . . ?
O26 C31 C32 121.5(5) . . ?
O25 C31 C32 119.3(5) . . ?
O26 C31 Nd2 61.8(2) . . ?
O25 C31 Nd2 57.6(2) . . ?
C32 C31 Nd2 172.5(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 . . ?
O4 N1 O3 123.9(7) . . ?
O4 N1 C3 117.6(7) . . ?
O3 N1 C3 118.4(7) . . ?
O6 N2 O5 124.6(5) . . ?
O6 N2 C5 118.1(6) . . ?
O5 N2 C5 117.3(6) . . ?
O9 N3 O10 122.2(5) . . ?
O9 N3 C10 119.6(4) . . ?
O10 N3 C10 118.1(5) . . ?
O12 N4 O11 124.0(5) . . ?
O12 N4 C12 118.1(6) . . ?
O11 N4 C12 117.9(6) . . ?
O15 N5 O16 125.2(5) . . ?
O15 N5 C17 118.2(5) . . ?
O16 N5 C17 116.5(5) . . ?
O18 N6 O17 125.3(6) . . ?
O18 N6 C19 117.4(7) . . ?
O17 N6 C19 117.3(7) . . ?
O19 N7 O20 125.7(5) . . ?
O19 N7 C24 117.2(5) . . ?
O20 N7 C24 117.0(5) . . ?
O21 N8 O22 124.0(5) . . ?
O21 N8 C26 118.2(5) . . ?
O22 N8 C26 117.8(5) . . ?
C1 O1 Nd1 142.8(3) . . ?
C1 O2 Nd1 136.2(3) . 2_646 ?
Nd1 O1W H11W 118(4) . . ?
Nd1 O1W H12W 119(5) . . ?
H11W O1W H12W 100(6) . . ?
Nd1 O2W H21W 107(4) . . ?
Nd1 O2W H22W 134(4) . . ?
H21W O2W H22W 116(5) . . ?
Nd2 O3W H31W 117(5) . . ?
Nd2 O3W H32W 123(5) . . ?
H31W O3W H32W 115(7) . . ?
Nd2 O4W H41W 125(4) . . ?
Nd2 O4W H42W 105(4) . . ?
H41W O4W H42W 122(6) . . ?
C8 O7 Nd1 147.2(3) . . ?
C15 O14 Nd2 148.4(3) . . ?
C22 O23 Nd2 132.2(3) . . ?
C22 O24 Nd2 139.4(3) . 2_647 ?
C31 O25 Nd2 146.9(3) . 2_657 ?
C31 O25 Nd2 97.4(3) . . ?
Nd2 O25 Nd2 114.40(13) 2_657 . ?
C31 O26 Nd2 143.9(3) . 2_647 ?
C31 O26 Nd2 93.3(3) . . ?
Nd2 O26 Nd2 110.65(11) 2_647 . ?
C29 O27 Nd1 149.8(3) . 2_646 ?
C29 O27 Nd1 96.3(3) . . ?
Nd1 O27 Nd1 113.01(12) 2_646 . ?
C29 O28 Nd1 142.7(3) . 2_656 ?
C29 O28 Nd1 94.6(3) . . ?
Nd1 O28 Nd1 111.67(12) 2_656 . ?
O7 Nd1 O2W 69.78(11) . . ?
O7 Nd1 O1W 71.85(14) . . ?
O2W Nd1 O1W 126.82(14) . . ?
O7 Nd1 O1 75.11(13) . . ?
O2W Nd1 O1 133.25(13) . . ?
O1W Nd1 O1 65.81(11) . . ?
O7 Nd1 O27 95.28(15) . 2_656 ?
O2W Nd1 O27 77.79(12) . 2_656 ?
O1W Nd1 O27 70.57(12) . 2_656 ?
O1 Nd1 O27 136.20(12) . 2_656 ?
O7 Nd1 O28 95.40(15) . 2_646 ?
O2W Nd1 O28 80.60(12) . 2_646 ?
O1W Nd1 O28 138.62(11) . 2_646 ?
O1 Nd1 O28 72.91(11) . 2_646 ?
O27 Nd1 O28 150.81(10) 2_656 2_646 ?
O7 Nd1 O2 136.61(10) . 2_656 ?
O2W Nd1 O2 66.84(10) . 2_656 ?
O1W Nd1 O2 137.70(11) . 2_656 ?
O1 Nd1 O2 139.20(11) . 2_656 ?
O27 Nd1 O2 75.41(11) 2_656 2_656 ?
O28 Nd1 O2 78.19(10) 2_646 2_656 ?
O7 Nd1 O27 145.91(14) . . ?
O2W Nd1 O27 131.18(11) . . ?
O1W Nd1 O27 100.86(13) . . ?
O1 Nd1 O27 71.71(12) . . ?
O27 Nd1 O27 114.04(8) 2_656 . ?
O28 Nd1 O27 67.63(10) 2_646 . ?
O2 Nd1 O27 70.94(11) 2_656 . ?
O7 Nd1 O28 142.80(13) . . ?
O2W Nd1 O28 131.66(11) . . ?
O1W Nd1 O28 71.38(12) . . ?
O1 Nd1 O28 94.82(12) . . ?
O27 Nd1 O28 67.14(10) 2_656 . ?
O28 Nd1 O28 116.09(8) 2_646 . ?
O2 Nd1 O28 72.72(9) 2_656 . ?
O27 Nd1 O28 49.46(9) . . ?
O7 Nd1 C29 154.08(11) . . ?
O2W Nd1 C29 136.09(10) . . ?
O1W Nd1 C29 86.43(14) . . ?
O1 Nd1 C29 83.27(12) . . ?
O27 Nd1 C29 90.47(12) 2_656 . ?
O28 Nd1 C29 91.67(12) 2_646 . ?
O2 Nd1 C29 69.27(10) 2_656 . ?
O27 Nd1 C29 24.67(12) . . ?
O28 Nd1 C29 24.81(12) . . ?
O14 Nd2 O4W 69.07(12) . . ?
O14 Nd2 O25 79.00(13) . 2_647 ?
O4W Nd2 O25 106.24(13) . 2_647 ?
O14 Nd2 O26 81.86(13) . 2_657 ?
O4W Nd2 O26 85.75(13) . 2_657 ?
O25 Nd2 O26 151.79(10) 2_647 2_657 ?
O14 Nd2 O24 136.25(12) . 2_657 ?
O4W Nd2 O24 71.38(12) . 2_657 ?
O25 Nd2 O24 130.51(11) 2_647 2_657 ?
O26 Nd2 O24 77.29(10) 2_657 2_657 ?
O14 Nd2 O3W 115.76(16) . . ?
O4W Nd2 O3W 70.82(14) . . ?
O25 Nd2 O3W 66.83(13) 2_647 . ?
O26 Nd2 O3W 141.04(12) 2_657 . ?
O24 Nd2 O3W 66.07(13) 2_657 . ?
O14 Nd2 O23 72.89(11) . . ?
O4W Nd2 O23 140.89(11) . . ?
O25 Nd2 O23 74.48(11) 2_647 . ?
O26 Nd2 O23 80.21(10) 2_657 . ?
O24 Nd2 O23 138.41(10) 2_657 . ?
O3W Nd2 O23 136.86(12) . . ?
O14 Nd2 O25 135.90(12) . . ?
O4W Nd2 O25 135.42(13) . . ?
O25 Nd2 O25 113.95(8) 2_647 . ?
O26 Nd2 O25 67.86(10) 2_657 . ?
O24 Nd2 O25 68.23(11) 2_657 . ?
O3W Nd2 O25 107.83(15) . . ?
O23 Nd2 O25 71.02(11) . . ?
O14 Nd2 O26 135.63(11) . . ?
O4W Nd2 O26 145.94(12) . . ?
O25 Nd2 O26 66.63(10) 2_647 . ?
O26 Nd2 O26 116.66(8) 2_657 . ?
O24 Nd2 O26 88.10(11) 2_657 . ?
O3W Nd2 O26 76.11(13) . . ?
O23 Nd2 O26 71.53(10) . . ?
O25 Nd2 O26 49.73(10) . . ?
O14 Nd2 C31 140.78(11) . . ?
O4W Nd2 C31 149.45(12) . . ?
O25 Nd2 C31 89.83(12) 2_647 . ?
O26 Nd2 C31 92.06(12) 2_657 . ?
O24 Nd2 C31 78.41(11) 2_657 . ?
O3W Nd2 C31 93.10(15) . . ?
O23 Nd2 C31 67.90(10) . . ?
O25 Nd2 C31 24.95(12) . . ?
O26 Nd2 C31 24.85(12) . . ?

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 -133.6(5) . . . . ?
O2 C1 C2 C7 45.0(6) . . . . ?
O1 C1 C2 C3 41.4(7) . . . . ?
O2 C1 C2 C3 -140.0(5) . . . . ?
C7 C2 C3 C4 2.3(8) . . . . ?
C1 C2 C3 C4 -172.8(5) . . . . ?
C7 C2 C3 N1 -174.6(6) . . . . ?
C1 C2 C3 N1 10.3(8) . . . . ?
C2 C3 C4 C5 -3.0(9) . . . . ?
N1 C3 C4 C5 174.1(6) . . . . ?
C3 C4 C5 C6 2.0(10) . . . . ?
C3 C4 C5 N2 -176.9(6) . . . . ?
C4 C5 C6 C7 -0.6(10) . . . . ?
N2 C5 C6 C7 178.4(6) . . . . ?
C3 C2 C7 C6 -0.8(8) . . . . ?
C1 C2 C7 C6 174.4(5) . . . . ?
C5 C6 C7 C2 -0.1(9) . . . . ?
O8 C8 C9 C10 61.8(8) . . . . ?
O7 C8 C9 C10 -122.1(6) . . . . ?
O8 C8 C9 C14 -116.4(6) . . . . ?
O7 C8 C9 C14 59.7(8) . . . . ?
C14 C9 C10 C11 -0.6(9) . . . . ?
C8 C9 C10 C11 -178.8(5) . . . . ?
C14 C9 C10 N3 -179.0(5) . . . . ?
C8 C9 C10 N3 2.8(8) . . . . ?
C9 C10 C11 C12 -0.8(8) . . . . ?
N3 C10 C11 C12 177.6(5) . . . . ?
C10 C11 C12 C13 0.9(9) . . . . ?
C10 C11 C12 N4 -176.2(5) . . . . ?
C11 C12 C13 C14 0.4(10) . . . . ?
N4 C12 C13 C14 177.4(6) . . . . ?
C10 C9 C14 C13 2.0(10) . . . . ?
C8 C9 C14 C13 -179.7(6) . . . . ?
C12 C13 C14 C9 -1.9(11) . . . . ?
O13 C15 C16 C21 -133.7(6) . . . . ?
O14 C15 C16 C21 46.0(7) . . . . ?
O13 C15 C16 C17 42.3(8) . . . . ?
O14 C15 C16 C17 -137.9(5) . . . . ?
C21 C16 C17 C18 -0.7(8) . . . . ?
C15 C16 C17 C18 -176.7(5) . . . . ?
C21 C16 C17 N5 -179.2(5) . . . . ?
C15 C16 C17 N5 4.8(8) . . . . ?
C16 C17 C18 C19 0.7(9) . . . . ?
N5 C17 C18 C19 179.3(5) . . . . ?
C17 C18 C19 C20 0.1(9) . . . . ?
C17 C18 C19 N6 -178.6(5) . . . . ?
C18 C19 C20 C21 -0.9(10) . . . . ?
N6 C19 C20 C21 177.8(6) . . . . ?
C17 C16 C21 C20 -0.2(9) . . . . ?
C15 C16 C21 C20 176.1(6) . . . . ?
C19 C20 C21 C16 0.9(11) . . . . ?
O23 C22 C23 C28 -57.5(6) . . . . ?
O24 C22 C23 C28 121.9(5) . . . . ?
O23 C22 C23 C24 125.4(5) . . . . ?
O24 C22 C23 C24 -55.2(6) . . . . ?
C28 C23 C24 C25 2.4(8) . . . . ?
C22 C23 C24 C25 179.6(5) . . . . ?
C28 C23 C24 N7 178.6(5) . . . . ?
C22 C23 C24 N7 -4.1(7) . . . . ?
C23 C24 C25 C26 -1.0(8) . . . . ?
N7 C24 C25 C26 -177.4(5) . . . . ?
C24 C25 C26 C27 -1.1(9) . . . . ?
C24 C25 C26 N8 178.1(5) . . . . ?
C25 C26 C27 C28 1.6(9) . . . . ?
N8 C26 C27 C28 -177.5(5) . . . . ?
C26 C27 C28 C23 -0.1(9) . . . . ?
C24 C23 C28 C27 -1.8(8) . . . . ?
C22 C23 C28 C27 -179.0(5) . . . . ?
C4 C3 N1 O4 46.3(10) . . . . ?
C2 C3 N1 O4 -136.6(7) . . . . ?
C4 C3 N1 O3 -130.3(7) . . . . ?
C2 C3 N1 O3 46.8(9) . . . . ?
C4 C5 N2 O6 170.8(7) . . . . ?
C6 C5 N2 O6 -8.2(10) . . . . ?
C4 C5 N2 O5 -7.4(10) . . . . ?
C6 C5 N2 O5 173.6(7) . . . . ?
C9 C10 N3 O9 28.4(8) . . . . ?
C11 C10 N3 O9 -150.0(6) . . . . ?
C9 C10 N3 O10 -147.9(6) . . . . ?
C11 C10 N3 O10 33.6(8) . . . . ?
C13 C12 N4 O12 -7.2(9) . . . . ?
C11 C12 N4 O12 170.0(6) . . . . ?
C13 C12 N4 O11 172.0(6) . . . . ?
C11 C12 N4 O11 -10.8(8) . . . . ?
C18 C17 N5 O15 -132.7(6) . . . . ?
C16 C17 N5 O15 45.9(8) . . . . ?
C18 C17 N5 O16 46.1(8) . . . . ?
C16 C17 N5 O16 -135.3(6) . . . . ?
C20 C19 N6 O18 7.9(10) . . . . ?
C18 C19 N6 O18 -173.4(6) . . . . ?
C20 C19 N6 O17 -172.0(7) . . . . ?
C18 C19 N6 O17 6.8(9) . . . . ?
C25 C24 N7 O19 125.8(5) . . . . ?
C23 C24 N7 O19 -50.6(7) . . . . ?
C25 C24 N7 O20 -53.6(8) . . . . ?
C23 C24 N7 O20 129.9(6) . . . . ?
C25 C26 N8 O21 -16.2(8) . . . . ?
C27 C26 N8 O21 163.0(6) . . . . ?
C25 C26 N8 O22 164.4(6) . . . . ?
C27 C26 N8 O22 -16.5(8) . . . . ?
O2 C1 O1 Nd1 -5.0(9) . . . . ?
C2 C1 O1 Nd1 173.4(4) . . . . ?
O1 C1 O2 Nd1 11.0(7) . . . 2_646 ?
C2 C1 O2 Nd1 -167.5(3) . . . 2_646 ?
O8 C8 O7 Nd1 8.6(13) . . . . ?
C9 C8 O7 Nd1 -167.1(6) . . . . ?
O13 C15 O14 Nd2 6.0(11) . . . . ?
C16 C15 O14 Nd2 -173.7(5) . . . . ?
O24 C22 O23 Nd2 42.6(7) . . . . ?
C23 C22 O23 Nd2 -138.2(3) . . . . ?
O23 C22 O24 Nd2 -18.5(8) . . . 2_647 ?
C23 C22 O24 Nd2 162.3(3) . . . 2_647 ?
O26 C31 O25 Nd2 170.4(4) . . . 2_657 ?
C32 C31 O25 Nd2 -7.6(8) . . . 2_657 ?
Nd2 C31 O25 Nd2 164.5(6) . . . 2_657 ?
O26 C31 O25 Nd2 6.0(4) . . . . ?
C32 C31 O25 Nd2 -172.1(4) . . . . ?
O25 C31 O26 Nd2 -138.5(4) . . . 2_647 ?
C32 C31 O26 Nd2 39.6(7) . . . 2_647 ?
Nd2 C31 O26 Nd2 -132.7(4) . . . 2_647 ?
O25 C31 O26 Nd2 -5.7(4) . . . . ?
C32 C31 O26 Nd2 172.3(4) . . . . ?
O28 C29 O27 Nd1 168.9(4) . . . 2_646 ?
C30 C29 O27 Nd1 -11.3(9) . . . 2_646 ?
Nd1 C29 O27 Nd1 166.1(6) . . . 2_646 ?
O28 C29 O27 Nd1 2.8(4) . . . . ?
C30 C29 O27 Nd1 -177.4(4) . . . . ?
O27 C29 O28 Nd1 -138.6(4) . . . 2_656 ?
C30 C29 O28 Nd1 41.7(7) . . . 2_656 ?
Nd1 C29 O28 Nd1 -135.8(4) . . . 2_656 ?
O27 C29 O28 Nd1 -2.8(4) . . . . ?
C30 C29 O28 Nd1 177.4(4) . . . . ?
C8 O7 Nd1 O2W -11.2(8) . . . . ?
C8 O7 Nd1 O1W 131.3(9) . . . . ?
C8 O7 Nd1 O1 -159.8(9) . . . . ?
C8 O7 Nd1 O27 63.7(8) . . . 2_656 ?
C8 O7 Nd1 O28 -89.1(8) . . . 2_646 ?
C8 O7 Nd1 O2 -10.6(9) . . . 2_656 ?
C8 O7 Nd1 O27 -146.2(7) . . . . ?
C8 O7 Nd1 O28 122.1(8) . . . . ?
C8 O7 Nd1 C29 165.8(7) . . . . ?
C1 O1 Nd1 O7 137.3(6) . . . . ?
C1 O1 Nd1 O2W 95.1(6) . . . . ?
C1 O1 Nd1 O1W -146.3(6) . . . . ?
C1 O1 Nd1 O27 -140.8(5) . . . 2_656 ?
C1 O1 Nd1 O28 36.7(5) . . . 2_646 ?
C1 O1 Nd1 O2 -10.2(6) . . . 2_656 ?
C1 O1 Nd1 O27 -34.8(5) . . . . ?
C1 O1 Nd1 O28 -79.2(5) . . . . ?
C1 O1 Nd1 C29 -57.2(5) . . . . ?
C29 O27 Nd1 O7 -128.9(3) . . . . ?
Nd1 O27 Nd1 O7 58.7(3) 2_646 . . . ?
C29 O27 Nd1 O2W 112.9(3) . . . . ?
Nd1 O27 Nd1 O2W -59.6(2) 2_646 . . . ?
C29 O27 Nd1 O1W -55.3(3) . . . . ?
Nd1 O27 Nd1 O1W 132.27(14) 2_646 . . . ?
C29 O27 Nd1 O1 -115.1(3) . . . . ?
Nd1 O27 Nd1 O1 72.46(15) 2_646 . . . ?
C29 O27 Nd1 O27 18.1(2) . . . 2_656 ?
Nd1 O27 Nd1 O27 -154.31(18) 2_646 . . 2_656 ?
C29 O27 Nd1 O28 166.4(3) . . . 2_646 ?
Nd1 O27 Nd1 O28 -6.08(13) 2_646 . . 2_646 ?
C29 O27 Nd1 O2 81.7(3) . . . 2_656 ?
Nd1 O27 Nd1 O2 -90.80(15) 2_646 . . 2_656 ?
C29 O27 Nd1 O28 -1.6(2) . . . . ?
Nd1 O27 Nd1 O28 -174.0(2) 2_646 . . . ?
Nd1 O27 Nd1 C29 -172.5(3) 2_646 . . . ?
C29 O28 Nd1 O7 134.1(3) . . . . ?
Nd1 O28 Nd1 O7 -73.0(2) 2_656 . . . ?
C29 O28 Nd1 O2W -111.9(2) . . . . ?
Nd1 O28 Nd1 O2W 41.0(2) 2_656 . . . ?
C29 O28 Nd1 O1W 124.9(3) . . . . ?
Nd1 O28 Nd1 O1W -82.13(14) 2_656 . . . ?
C29 O28 Nd1 O1 62.4(2) . . . . ?
Nd1 O28 Nd1 O1 -144.59(13) 2_656 . . . ?
C29 O28 Nd1 O27 -158.9(2) . . . 2_656 ?
Nd1 O28 Nd1 O27 -5.96(13) 2_656 . . 2_656 ?
C29 O28 Nd1 O28 -10.9(2) . . . 2_646 ?
Nd1 O28 Nd1 O28 142.09(16) 2_656 . . 2_646 ?
C29 O28 Nd1 O2 -77.8(2) . . . 2_656 ?
Nd1 O28 Nd1 O2 75.11(13) 2_656 . . 2_656 ?
C29 O28 Nd1 O27 1.6(2) . . . . ?
Nd1 O28 Nd1 O27 154.5(2) 2_656 . . . ?
Nd1 O28 Nd1 C29 153.0(3) 2_656 . . . ?
O27 C29 Nd1 O7 93.4(4) . . . . ?
O28 C29 Nd1 O7 -83.8(4) . . . . ?
O27 C29 Nd1 O2W -90.7(3) . . . . ?
O28 C29 Nd1 O2W 92.1(3) . . . . ?
O27 C29 Nd1 O1W 126.0(3) . . . . ?
O28 C29 Nd1 O1W -51.1(2) . . . . ?
O27 C29 Nd1 O1 60.0(3) . . . . ?
O28 C29 Nd1 O1 -117.2(2) . . . . ?
O27 C29 Nd1 O27 -163.47(19) . . . 2_656 ?
O28 C29 Nd1 O27 19.4(2) . . . 2_656 ?
O27 C29 Nd1 O28 -12.6(2) . . . 2_646 ?
O28 C29 Nd1 O28 170.25(19) . . . 2_646 ?
O27 C29 Nd1 O2 -89.3(3) . . . 2_656 ?
O28 C29 Nd1 O2 93.5(2) . . . 2_656 ?
O28 C29 Nd1 O27 -177.2(4) . . . . ?
O27 C29 Nd1 O28 177.2(4) . . . . ?
C15 O14 Nd2 O4W -14.0(7) . . . . ?
C15 O14 Nd2 O25 -126.3(7) . . . 2_647 ?
C15 O14 Nd2 O26 74.5(7) . . . 2_657 ?
C15 O14 Nd2 O24 12.6(8) . . . 2_657 ?
C15 O14 Nd2 O3W -68.9(7) . . . . ?
C15 O14 Nd2 O23 156.7(7) . . . . ?
C15 O14 Nd2 O25 120.5(7) . . . . ?
C15 O14 Nd2 O26 -165.4(7) . . . . ?
C15 O14 Nd2 C31 157.7(6) . . . . ?
C22 O23 Nd2 O14 87.3(4) . . . . ?
C22 O23 Nd2 O4W 101.1(4) . . . . ?
C22 O23 Nd2 O25 4.3(4) . . . 2_647 ?
C22 O23 Nd2 O26 171.7(4) . . . 2_657 ?
C22 O23 Nd2 O24 -130.4(4) . . . 2_657 ?
C22 O23 Nd2 O3W -22.4(5) . . . . ?
C22 O23 Nd2 O25 -118.5(4) . . . . ?
C22 O23 Nd2 O26 -65.8(4) . . . . ?
C22 O23 Nd2 C31 -92.0(4) . . . . ?
C31 O25 Nd2 O14 114.9(3) . . . . ?
Nd2 O25 Nd2 O14 -55.9(2) 2_657 . . . ?
C31 O25 Nd2 O4W -136.7(3) . . . . ?
Nd2 O25 Nd2 O4W 52.6(2) 2_657 . . . ?
C31 O25 Nd2 O25 15.8(2) . . . 2_647 ?
Nd2 O25 Nd2 O25 -154.98(18) 2_657 . . 2_647 ?
C31 O25 Nd2 O26 165.1(3) . . . 2_657 ?
Nd2 O25 Nd2 O26 -5.63(13) 2_657 . . 2_657 ?
C31 O25 Nd2 O24 -110.2(3) . . . 2_657 ?
Nd2 O25 Nd2 O24 79.02(15) 2_657 . . 2_657 ?
C31 O25 Nd2 O3W -56.2(3) . . . . ?
Nd2 O25 Nd2 O3W 133.05(15) 2_657 . . . ?
C31 O25 Nd2 O23 78.2(3) . . . . ?
Nd2 O25 Nd2 O23 -92.52(15) 2_657 . . . ?
C31 O25 Nd2 O26 -3.3(2) . . . . ?
Nd2 O25 Nd2 O26 -174.0(2) 2_657 . . . ?
Nd2 O25 Nd2 C31 -170.8(3) 2_657 . . . ?
C31 O26 Nd2 O14 -115.4(3) . . . . ?
Nd2 O26 Nd2 O14 37.0(2) 2_647 . . . ?
C31 O26 Nd2 O4W 117.7(3) . . . . ?
Nd2 O26 Nd2 O4W -89.8(2) 2_647 . . . ?
C31 O26 Nd2 O25 -157.8(2) . . . 2_647 ?
Nd2 O26 Nd2 O25 -5.33(13) 2_647 . . 2_647 ?
C31 O26 Nd2 O26 -8.8(2) . . . 2_657 ?
Nd2 O26 Nd2 O26 143.68(15) 2_647 . . 2_657 ?
C31 O26 Nd2 O24 66.0(2) . . . 2_657 ?
Nd2 O26 Nd2 O24 -141.57(13) 2_647 . . 2_657 ?
C31 O26 Nd2 O3W 131.8(3) . . . . ?
Nd2 O26 Nd2 O3W -75.77(16) 2_647 . . . ?
C31 O26 Nd2 O23 -77.1(2) . . . . ?
Nd2 O26 Nd2 O23 75.29(12) 2_647 . . . ?
C31 O26 Nd2 O25 3.3(2) . . . . ?
Nd2 O26 Nd2 O25 155.7(2) 2_647 . . . ?
Nd2 O26 Nd2 C31 152.4(3) 2_647 . . . ?
O26 C31 Nd2 O14 92.5(3) . . . . ?
O25 C31 Nd2 O14 -93.4(3) . . . . ?
O26 C31 Nd2 O4W -102.7(3) . . . . ?
O25 C31 Nd2 O4W 71.4(4) . . . . ?
O26 C31 Nd2 O25 20.3(2) . . . 2_647 ?
O25 C31 Nd2 O25 -165.60(19) . . . 2_647 ?
O26 C31 Nd2 O26 172.18(19) . . . 2_657 ?
O25 C31 Nd2 O26 -13.8(2) . . . 2_657 ?
O26 C31 Nd2 O24 -111.3(2) . . . 2_657 ?
O25 C31 Nd2 O24 62.8(3) . . . 2_657 ?
O26 C31 Nd2 O3W -46.5(2) . . . . ?
O25 C31 Nd2 O3W 127.6(3) . . . . ?
O26 C31 Nd2 O23 93.6(2) . . . . ?
O25 C31 Nd2 O23 -92.3(3) . . . . ?
O26 C31 Nd2 O25 -174.1(4) . . . . ?
O25 C31 Nd2 O26 174.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.39
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.075
