#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:57:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179221 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/45/4314538.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4314538
loop_
_publ_author_name
'Qi-Bing Bo'
'Guo-Xin Sun'
'Dong-Ling Geng'
_publ_section_title
;
 Novel Three-Dimensional Pillared-Layer Ln(III)-Cu(I) Coordination
 Polymers Featuring Spindle-Shaped Heterometallic Building Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              561
_journal_page_last               571
_journal_paper_doi               10.1021/ic901730f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C51 H33 Cu3 N9 Nd O12, 5.5(H O0.50)'
_chemical_formula_sum            'C51 H43 Cu3 N9 Nd O17'
_chemical_formula_weight         1388.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.406(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.680(2)
_cell_length_b                   10.56010(12)
_cell_length_c                   21.642(2)
_cell_measurement_reflns_used    9208
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.78
_cell_volume                     5217.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26578
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    2.268
_exptl_absorpt_correction_T_max  0.6121
_exptl_absorpt_correction_T_min  0.4640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2780
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.962
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         9208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0520P)²+11.4779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                6315
_reflns_number_total             9208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901730f_si_002_2.cif
_cod_data_source_block           Nd-Cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5217.4(8)
_cod_database_code               4314538
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.0000 0.77869(4) 0.7500 0.02470(13) Uani 1 2 d S . .
Nd2 Nd 0.5000 0.47141(4) 0.2500 0.02511(13) Uani 1 2 d S . .
Cu1 Cu 0.21198(4) 0.66932(9) 0.78994(3) 0.0430(2) Uani 1 1 d . . .
Cu2 Cu 0.26890(4) 0.63341(8) 0.30559(4) 0.0479(2) Uani 1 1 d . . .
Cu3 Cu 0.68640(4) 0.04710(8) 0.38302(3) 0.0397(2) Uani 1 1 d . . .
N1 N 0.0483(2) 0.9059(5) 0.6763(2) 0.0298(11) Uani 1 1 d . . .
N2 N 0.0000 0.5351(6) 0.7500 0.0258(15) Uani 1 2 d S . .
N3 N 0.4811(2) 0.3598(5) 0.3497(2) 0.0297(11) Uani 1 1 d . . .
N4 N 0.5000 0.7137(7) 0.2500 0.0355(18) Uani 1 2 d S . .
N5 N 0.2262(2) 0.6811(5) 0.7066(2) 0.0350(13) Uani 1 1 d . . .
N6 N 0.2592(2) 0.6555(5) 0.3903(2) 0.0348(12) Uani 1 1 d . . .
N7 N 0.2212(2) 0.6939(5) 0.8799(2) 0.0317(12) Uani 1 1 d . . .
N8 N 0.2566(2) 0.6575(5) 1.2151(2) 0.0350(13) Uani 1 1 d . . .
N9 N 0.6949(2) 0.0093(5) 0.4712(2) 0.0318(12) Uani 1 1 d . . .
N10 N 0.6921(2) -0.0464(5) 0.7971(2) 0.0315(12) Uani 1 1 d . . .
O1 O 0.07088(19) 0.9426(4) 0.80102(19) 0.0377(10) Uani 1 1 d . . .
O2 O 0.13559(19) 1.0965(4) 0.7984(2) 0.0467(12) Uani 1 1 d . . .
O3 O -0.02375(18) 0.7160(4) 0.63478(19) 0.0379(10) Uani 1 1 d . . .
O4 O -0.0239(2) 0.7483(5) 0.5335(2) 0.0648(15) Uani 1 1 d . . .
O5 O 0.09554(17) 0.6701(4) 0.75881(19) 0.0310(9) Uani 1 1 d . . .
O6 O 0.15230(17) 0.4989(4) 0.77480(19) 0.0347(10) Uani 1 1 d . . .
O7 O 0.40995(18) 0.5331(4) 0.2826(2) 0.0409(11) Uani 1 1 d . . .
O8 O 0.3494(2) 0.5144(5) 0.3448(2) 0.0553(14) Uani 1 1 d . . .
O9 O 0.56631(18) 0.2953(4) 0.29899(18) 0.0342(10) Uani 1 1 d . . .
O10 O 0.60320(18) 0.1595(4) 0.3786(2) 0.0406(11) Uani 1 1 d . . .
O11 O 0.44463(19) 0.5772(4) 0.15108(19) 0.0419(11) Uani 1 1 d . . .
O12 O 0.4213(2) 0.7474(5) 0.0881(2) 0.0530(13) Uani 1 1 d . . .
O13 O 0.9216(3) 0.4896(7) 0.9954(4) 0.121(3) Uani 1 1 d . . .
H13C H 0.9362 0.4203 1.0120 0.145 Uiso 1 1 d R . .
H13D H 0.9287 0.4970 0.9592 0.145 Uiso 1 1 d R . .
O14 O 0.9504(5) 0.5237(8) 0.3817(4) 0.160(4) Uani 1 1 d . . .
H14C H 0.9695 0.4582 0.3771 0.191 Uiso 1 1 d R . .
H14D H 0.9745 0.5812 0.3986 0.191 Uiso 1 1 d R . .
O15 O 0.8937(3) 0.9559(7) 0.0652(3) 0.109(2) Uani 1 1 d . . .
H15C H 0.9037 0.9840 0.1033 0.131 Uiso 1 1 d R . .
H15D H 0.9133 0.8894 0.0635 0.131 Uiso 1 1 d R . .
O16 O 0.9628(4) 0.7250(7) 0.0600(4) 0.131(3) Uani 1 1 d . . .
H16C H 0.9839 0.7471 0.0357 0.157 Uiso 1 1 d R . .
H16D H 0.9472 0.6545 0.0467 0.157 Uiso 1 1 d R . .
O17 O 0.5079(8) 0.9561(17) 0.0704(9) 0.157(7) Uani 0.50 1 d P . .
H17C H 0.4823 0.9018 0.0732 0.188 Uiso 0.50 1 d PR . .
H17D H 0.5008 0.9811 0.0319 0.188 Uiso 0.25 1 d PR . .
H17A H 0.5419 0.9239 0.0822 0.188 Uiso 0.25 1 d PR . .
O18 O 0.4040(7) 0.7862(16) 0.3578(8) 0.139(6) Uani 0.50 1 d P . .
H18A H 0.4132 0.7201 0.3405 0.166 Uiso 0.50 1 d PR . .
H18C H 0.4350 0.8226 0.3788 0.166 Uiso 0.50 1 d PR . .
C1 C 0.0990(3) 1.0146(6) 0.7730(3) 0.0326(15) Uani 1 1 d . . .
C2 C 0.0847(3) 1.0001(6) 0.7002(3) 0.0328(15) Uani 1 1 d . . .
C3 C 0.1073(3) 1.0774(6) 0.6616(3) 0.0434(17) Uani 1 1 d . . .
H3 H 0.1320 1.1442 0.6791 0.052 Uiso 1 1 calc R . .
C4 C 0.0931(3) 1.0548(7) 0.5967(4) 0.054(2) Uani 1 1 d . . .
H4 H 0.1082 1.1057 0.5699 0.065 Uiso 1 1 calc R . .
C5 C 0.0563(3) 0.9564(7) 0.5721(3) 0.0466(18) Uani 1 1 d . . .
H5 H 0.0468 0.9387 0.5284 0.056 Uiso 1 1 calc R . .
C6 C 0.0336(3) 0.8842(6) 0.6123(3) 0.0338(15) Uani 1 1 d . . .
C7 C -0.0085(3) 0.7744(6) 0.5915(3) 0.0386(16) Uani 1 1 d . . .
C8 C 0.1033(3) 0.5518(6) 0.7640(3) 0.0273(13) Uani 1 1 d . . .
C9 C 0.0501(3) 0.4712(5) 0.7578(3) 0.0305(14) Uani 1 1 d . . .
C10 C 0.0518(3) 0.3398(6) 0.7590(3) 0.0463(18) Uani 1 1 d . . .
H10 H 0.0871 0.2965 0.7657 0.056 Uiso 1 1 calc R . .
C11 C 0.0000 0.2758(9) 0.7500 0.048(3) Uani 1 2 d S . .
H11 H 0.0000 0.1877 0.7500 0.058 Uiso 1 2 calc SR . .
C12 C 0.3957(3) 0.4919(6) 0.3304(3) 0.0373(16) Uani 1 1 d . . .
C13 C 0.4390(3) 0.4048(6) 0.3745(3) 0.0337(15) Uani 1 1 d . . .
C14 C 0.4374(3) 0.3735(7) 0.4357(3) 0.0479(18) Uani 1 1 d . . .
H14 H 0.4081 0.4059 0.4525 0.058 Uiso 1 1 calc R . .
C15 C 0.4795(3) 0.2936(8) 0.4720(3) 0.057(2) Uani 1 1 d . . .
H15 H 0.4791 0.2716 0.5135 0.069 Uiso 1 1 calc R . .
C16 C 0.5221(3) 0.2472(7) 0.4453(3) 0.0482(19) Uani 1 1 d . . .
H16 H 0.5507 0.1924 0.4684 0.058 Uiso 1 1 calc R . .
C17 C 0.5216(3) 0.2832(6) 0.3837(3) 0.0312(14) Uani 1 1 d . . .
C18 C 0.5675(3) 0.2422(6) 0.3511(3) 0.0297(14) Uani 1 1 d . . .
C19 C 0.4442(3) 0.6943(7) 0.1404(3) 0.0397(16) Uani 1 1 d . . .
C20 C 0.4730(3) 0.7772(6) 0.1973(3) 0.0440(17) Uani 1 1 d . . .
C21 C 0.4725(3) 0.9064(7) 0.1957(4) 0.065(2) Uani 1 1 d . . .
H21 H 0.4538 0.9492 0.1583 0.078 Uiso 1 1 calc R . .
C22 C 0.5000 0.9724(10) 0.2500 0.072(4) Uani 1 2 d S . .
H22 H 0.5000 1.0605 0.2500 0.086 Uiso 1 2 calc SR . .
C23 C 0.1840(3) 0.7206(6) 0.6563(3) 0.0429(17) Uani 1 1 d . . .
H23 H 0.1493 0.7506 0.6633 0.052 Uiso 1 1 calc R . .
C24 C 0.1894(3) 0.7190(6) 0.5945(3) 0.0400(16) Uani 1 1 d . . .
H24 H 0.1587 0.7477 0.5610 0.048 Uiso 1 1 calc R . .
C25 C 0.2404(3) 0.6748(6) 0.5822(3) 0.0304(14) Uani 1 1 d . . .
C26 C 0.2843(3) 0.6357(6) 0.6350(3) 0.0318(14) Uani 1 1 d . . .
H26 H 0.3194 0.6050 0.6294 0.038 Uiso 1 1 calc R . .
C27 C 0.2763(3) 0.6420(6) 0.6959(3) 0.0321(15) Uani 1 1 d . . .
H27 H 0.3069 0.6181 0.7306 0.039 Uiso 1 1 calc R . .
C28 C 0.3058(3) 0.6674(6) 0.4414(3) 0.0392(16) Uani 1 1 d . . .
H28 H 0.3429 0.6718 0.4345 0.047 Uiso 1 1 calc R . .
C29 C 0.3014(3) 0.6734(6) 0.5035(3) 0.0351(15) Uani 1 1 d . . .
H29 H 0.3350 0.6813 0.5373 0.042 Uiso 1 1 calc R . .
C30 C 0.2468(3) 0.6677(6) 0.5158(3) 0.0287(14) Uani 1 1 d . . .
C31 C 0.1993(3) 0.6559(6) 0.4630(3) 0.0394(16) Uani 1 1 d . . .
H31 H 0.1618 0.6514 0.4686 0.047 Uiso 1 1 calc R . .
C32 C 0.2066(3) 0.6508(7) 0.4023(3) 0.0444(17) Uani 1 1 d . . .
H32 H 0.1735 0.6438 0.3678 0.053 Uiso 1 1 calc R . .
C33 C 0.1764(3) 0.7204(6) 0.9037(3) 0.0340(15) Uani 1 1 d . . .
H33 H 0.1404 0.7391 0.8754 0.041 Uiso 1 1 calc R . .
C34 C 0.1809(3) 0.7216(6) 0.9697(3) 0.0343(15) Uani 1 1 d . . .
H34 H 0.1484 0.7406 0.9845 0.041 Uiso 1 1 calc R . .
C35 C 0.2347(2) 0.6940(5) 1.0127(3) 0.0273(13) Uani 1 1 d . . .
C36 C 0.2817(3) 0.6702(6) 0.9875(3) 0.0323(14) Uani 1 1 d . . .
H36 H 0.3187 0.6549 1.0146 0.039 Uiso 1 1 calc R . .
C37 C 0.2734(3) 0.6695(6) 0.9219(3) 0.0335(15) Uani 1 1 d . . .
H37 H 0.3052 0.6513 0.9059 0.040 Uiso 1 1 calc R . .
C38 C 0.3011(3) 0.6912(6) 1.1906(3) 0.0391(16) Uani 1 1 d . . .
H38 H 0.3379 0.7039 1.2188 0.047 Uiso 1 1 calc R . .
C39 C 0.2952(3) 0.7079(6) 1.1269(3) 0.0333(15) Uani 1 1 d . . .
H39 H 0.3271 0.7339 1.1127 0.040 Uiso 1 1 calc R . .
C40 C 0.2416(3) 0.6861(5) 1.0831(3) 0.0282(13) Uani 1 1 d . . .
C41 C 0.1951(3) 0.6529(6) 1.1077(3) 0.0327(14) Uani 1 1 d . . .
H41 H 0.1580 0.6398 1.0804 0.039 Uiso 1 1 calc R . .
C42 C 0.2044(3) 0.6395(6) 1.1732(3) 0.0337(15) Uani 1 1 d . . .
H42 H 0.1729 0.6168 1.1888 0.040 Uiso 1 1 calc R . .
C43 C 0.6460(3) -0.0177(6) 0.4888(3) 0.0341(15) Uani 1 1 d . . .
H43 H 0.6112 -0.0280 0.4569 0.041 Uiso 1 1 calc R . .
C44 C 0.6448(3) -0.0310(6) 0.5519(3) 0.0323(14) Uani 1 1 d . . .
H44 H 0.6099 -0.0499 0.5618 0.039 Uiso 1 1 calc R . .
C45 C 0.6962(3) -0.0159(5) 0.6008(3) 0.0275(13) Uani 1 1 d . . .
C46 C 0.7469(3) 0.0083(6) 0.5823(3) 0.0308(14) Uani 1 1 d . . .
H46 H 0.7824 0.0176 0.6132 0.037 Uiso 1 1 calc R . .
C47 C 0.7449(3) 0.0185(5) 0.5181(3) 0.0313(14) Uani 1 1 d . . .
H47 H 0.7797 0.0324 0.5069 0.038 Uiso 1 1 calc R . .
C48 C 0.6514(3) -0.1019(6) 0.7499(3) 0.0380(16) Uani 1 1 d . . .
H48 H 0.6214 -0.1469 0.7603 0.046 Uiso 1 1 calc R . .
C49 C 0.6522(3) -0.0950(6) 0.6861(3) 0.0385(16) Uani 1 1 d . . .
H49 H 0.6231 -0.1358 0.6550 0.046 Uiso 1 1 calc R . .
C50 C 0.6953(3) -0.0286(5) 0.6683(3) 0.0276(13) Uani 1 1 d . . .
C51 C 0.7382(3) 0.0273(6) 0.7176(3) 0.0325(14) Uani 1 1 d . . .
H51 H 0.7689 0.0720 0.7086 0.039 Uiso 1 1 calc R . .
C52 C 0.7345(3) 0.0157(6) 0.7798(3) 0.0346(15) Uani 1 1 d . . .
H52 H 0.7636 0.0537 0.8119 0.042 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 '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'
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 Nd1 O1 90.5(2) . 2_556 ?
O1 Nd1 O3 125.53(14) . . ?
O1 Nd1 O3 78.02(14) 2_556 . ?
O1 Nd1 O3 78.02(14) . 2_556 ?
O1 Nd1 O3 125.53(14) 2_556 2_556 ?
O3 Nd1 O3 149.2(2) . 2_556 ?
O1 Nd1 O5 148.61(13) . 2_556 ?
O1 Nd1 O5 78.03(13) 2_556 2_556 ?
O3 Nd1 O5 80.96(13) . 2_556 ?
O3 Nd1 O5 85.04(13) 2_556 2_556 ?
O1 Nd1 O5 78.03(13) . . ?
O1 Nd1 O5 148.61(14) 2_556 . ?
O3 Nd1 O5 85.04(13) . . ?
O3 Nd1 O5 80.96(13) 2_556 . ?
O5 Nd1 O5 125.35(18) 2_556 . ?
O1 Nd1 N2 134.74(10) . . ?
O1 Nd1 N2 134.74(10) 2_556 . ?
O3 Nd1 N2 74.61(10) . . ?
O3 Nd1 N2 74.61(10) 2_556 . ?
O5 Nd1 N2 62.67(9) 2_556 . ?
O5 Nd1 N2 62.67(9) . . ?
O1 Nd1 N1 73.57(14) . 2_556 ?
O1 Nd1 N1 63.15(15) 2_556 2_556 ?
O3 Nd1 N1 137.59(15) . 2_556 ?
O3 Nd1 N1 62.52(14) 2_556 2_556 ?
O5 Nd1 N1 75.18(14) 2_556 2_556 ?
O5 Nd1 N1 137.29(14) . 2_556 ?
N2 Nd1 N1 121.45(11) . 2_556 ?
O1 Nd1 N1 63.15(15) . . ?
O1 Nd1 N1 73.57(14) 2_556 . ?
O3 Nd1 N1 62.52(14) . . ?
O3 Nd1 N1 137.59(15) 2_556 . ?
O5 Nd1 N1 137.29(14) 2_556 . ?
O5 Nd1 N1 75.18(14) . . ?
N2 Nd1 N1 121.45(11) . . ?
N1 Nd1 N1 117.1(2) 2_556 . ?
O11 Nd2 O11 126.0(2) 2_655 . ?
O11 Nd2 O9 147.33(14) 2_655 2_655 ?
O11 Nd2 O9 80.69(14) . 2_655 ?
O11 Nd2 O9 80.69(14) 2_655 . ?
O11 Nd2 O9 147.33(14) . . ?
O9 Nd2 O9 82.99(19) 2_655 . ?
O11 Nd2 O7 86.19(15) 2_655 . ?
O11 Nd2 O7 80.22(14) . . ?
O9 Nd2 O7 79.97(14) 2_655 . ?
O9 Nd2 O7 124.33(13) . . ?
O11 Nd2 O7 80.22(14) 2_655 2_655 ?
O11 Nd2 O7 86.19(15) . 2_655 ?
O9 Nd2 O7 124.33(13) 2_655 2_655 ?
O9 Nd2 O7 79.97(14) . 2_655 ?
O7 Nd2 O7 149.8(2) . 2_655 ?
O11 Nd2 N4 63.00(10) 2_655 . ?
O11 Nd2 N4 63.00(10) . . ?
O9 Nd2 N4 138.50(10) 2_655 . ?
O9 Nd2 N4 138.50(10) . . ?
O7 Nd2 N4 74.92(10) . . ?
O7 Nd2 N4 74.92(10) 2_655 . ?
O11 Nd2 N3 69.72(14) 2_655 . ?
O11 Nd2 N3 139.30(15) . . ?
O9 Nd2 N3 77.64(13) 2_655 . ?
O9 Nd2 N3 62.29(14) . . ?
O7 Nd2 N3 62.39(14) . . ?
O7 Nd2 N3 134.37(14) 2_655 . ?
N4 Nd2 N3 116.95(11) . . ?
O11 Nd2 N3 139.30(15) 2_655 2_655 ?
O11 Nd2 N3 69.72(14) . 2_655 ?
O9 Nd2 N3 62.29(14) 2_655 2_655 ?
O9 Nd2 N3 77.64(13) . 2_655 ?
O7 Nd2 N3 134.37(14) . 2_655 ?
O7 Nd2 N3 62.39(14) 2_655 2_655 ?
N4 Nd2 N3 116.95(11) . 2_655 ?
N3 Nd2 N3 126.1(2) . 2_655 ?
N7 Cu1 N5 160.3(2) . . ?
N7 Cu1 O6 98.81(18) . . ?
N5 Cu1 O6 100.03(18) . . ?
N8 Cu2 N6 159.0(2) 1_554 . ?
N8 Cu2 O8 110.0(2) 1_554 . ?
N6 Cu2 O8 90.65(19) . . ?
N10 Cu3 N9 164.2(2) 4 . ?
N10 Cu3 O10 104.29(18) 4 . ?
N9 Cu3 O10 90.65(18) . . ?
C2 N1 C6 119.3(5) . . ?
C2 N1 Nd1 119.9(4) . . ?
C6 N1 Nd1 120.6(4) . . ?
C9 N2 C9 119.3(7) 2_556 . ?
C9 N2 Nd1 120.3(3) 2_556 . ?
C9 N2 Nd1 120.3(3) . . ?
C17 N3 C13 120.3(5) . . ?
C17 N3 Nd2 118.6(4) . . ?
C13 N3 Nd2 118.8(4) . . ?
C20 N4 C20 119.5(8) 2_655 . ?
C20 N4 Nd2 120.3(4) 2_655 . ?
C20 N4 Nd2 120.3(4) . . ?
C27 N5 C23 117.6(5) . . ?
C27 N5 Cu1 121.9(4) . . ?
C23 N5 Cu1 120.3(4) . . ?
C32 N6 C28 116.5(5) . . ?
C32 N6 Cu2 122.2(4) . . ?
C28 N6 Cu2 121.1(4) . . ?
C33 N7 C37 117.5(5) . . ?
C33 N7 Cu1 122.4(4) . . ?
C37 N7 Cu1 119.6(4) . . ?
C42 N8 C38 116.7(5) . . ?
C42 N8 Cu2 122.4(4) . 1_556 ?
C38 N8 Cu2 120.9(4) . 1_556 ?
C47 N9 C43 117.1(5) . . ?
C47 N9 Cu3 125.3(4) . . ?
C43 N9 Cu3 117.2(4) . . ?
C52 N10 C48 116.4(5) . . ?
C52 N10 Cu3 122.1(4) . 4_556 ?
C48 N10 Cu3 121.3(4) . 4_556 ?
C1 O1 Nd1 126.2(4) . . ?
C7 O3 Nd1 125.7(4) . . ?
C8 O5 Nd1 124.6(4) . . ?
C8 O6 Cu1 100.7(4) . . ?
C12 O7 Nd2 125.5(4) . . ?
C12 O8 Cu2 136.8(5) . . ?
C18 O9 Nd2 125.4(4) . . ?
C18 O10 Cu3 148.3(4) . . ?
C19 O11 Nd2 125.7(4) . . ?
H13C O13 H13D 108.1 . . ?
H14C O14 H14D 108.4 . . ?
H15C O15 H15D 108.5 . . ?
H16C O16 H16D 107.9 . . ?
H17C O17 H17D 108.7 . . ?
H17C O17 H17A 110.4 . . ?
H17D O17 H17A 110.2 . . ?
H18A O18 H18C 108.7 . . ?
O2 C1 O1 126.7(6) . . ?
O2 C1 C2 117.6(6) . . ?
O1 C1 C2 115.6(5) . . ?
N1 C2 C3 121.6(6) . . ?
N1 C2 C1 114.9(5) . . ?
C3 C2 C1 123.5(6) . . ?
C4 C3 C2 119.3(7) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 119.2(7) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 119.4(7) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N1 C6 C5 121.2(6) . . ?
N1 C6 C7 113.7(5) . . ?
C5 C6 C7 125.1(6) . . ?
O4 C7 O3 125.5(6) . . ?
O4 C7 C6 117.5(6) . . ?
O3 C7 C6 116.9(5) . . ?
O6 C8 O5 124.2(5) . . ?
O6 C8 C9 118.7(5) . . ?
O5 C8 C9 117.1(5) . . ?
N2 C9 C10 121.8(6) . . ?
N2 C9 C8 115.0(5) . . ?
C10 C9 C8 123.2(6) . . ?
C11 C10 C9 118.1(7) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
C10 C11 C10 120.8(9) . 2_556 ?
C10 C11 H11 119.6 . . ?
C10 C11 H11 119.6 2_556 . ?
O8 C12 O7 126.3(6) . . ?
O8 C12 C13 117.1(6) . . ?
O7 C12 C13 116.6(5) . . ?
N3 C13 C14 121.0(6) . . ?
N3 C13 C12 114.6(5) . . ?
C14 C13 C12 124.5(6) . . ?
C13 C14 C15 119.6(6) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 118.5(6) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C15 C16 C17 119.2(6) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
N3 C17 C16 121.5(6) . . ?
N3 C17 C18 115.1(5) . . ?
C16 C17 C18 123.4(6) . . ?
O10 C18 O9 126.2(6) . . ?
O10 C18 C17 117.3(5) . . ?
O9 C18 C17 116.5(5) . . ?
O12 C19 O11 126.1(7) . . ?
O12 C19 C20 117.9(6) . . ?
O11 C19 C20 116.0(6) . . ?
N4 C20 C21 121.6(7) . . ?
N4 C20 C19 114.5(6) . . ?
C21 C20 C19 123.9(6) . . ?
C20 C21 C22 119.1(8) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C21 119.0(10) . 2_655 ?
C21 C22 H22 120.5 . . ?
C21 C22 H22 120.5 2_655 . ?
N5 C23 C24 123.0(6) . . ?
N5 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
C23 C24 C25 120.1(6) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 116.3(5) . . ?
C24 C25 C30 121.4(5) . . ?
C26 C25 C30 122.3(5) . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
N5 C27 C26 122.3(6) . . ?
N5 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
N6 C28 C29 123.3(6) . . ?
N6 C28 H28 118.4 . . ?
C29 C28 H28 118.4 . . ?
C28 C29 C30 120.1(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 116.2(5) . . ?
C31 C30 C25 122.3(5) . . ?
C29 C30 C25 121.5(5) . . ?
C32 C31 C30 121.0(6) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
N6 C32 C31 122.9(6) . . ?
N6 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
N7 C33 C34 123.0(5) . . ?
N7 C33 H33 118.5 . . ?
C34 C33 H33 118.5 . . ?
C35 C34 C33 119.1(6) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C36 C35 C34 117.4(5) . . ?
C36 C35 C40 120.7(5) . . ?
C34 C35 C40 121.8(5) . . ?
C37 C36 C35 119.7(6) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
N7 C37 C36 123.2(6) . . ?
N7 C37 H37 118.4 . . ?
C36 C37 H37 118.4 . . ?
N8 C38 C39 123.5(6) . . ?
N8 C38 H38 118.2 . . ?
C39 C38 H38 118.2 . . ?
C38 C39 C40 120.1(6) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C41 117.0(5) . . ?
C39 C40 C35 121.4(5) . . ?
C41 C40 C35 121.6(5) . . ?
C42 C41 C40 119.5(6) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
N8 C42 C41 123.2(6) . . ?
N8 C42 H42 118.4 . . ?
C41 C42 H42 118.4 . . ?
N9 C43 C44 123.1(5) . . ?
N9 C43 H43 118.4 . . ?
C44 C43 H43 118.4 . . ?
C43 C44 C45 119.8(6) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 116.7(5) . . ?
C46 C45 C50 123.0(5) . . ?
C44 C45 C50 120.2(5) . . ?
C47 C46 C45 120.3(5) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
N9 C47 C46 122.8(6) . . ?
N9 C47 H47 118.6 . . ?
C46 C47 H47 118.6 . . ?
N10 C48 C49 122.6(6) . . ?
N10 C48 H48 118.7 . . ?
C49 C48 H48 118.7 . . ?
C50 C49 C48 120.8(6) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C51 116.4(5) . . ?
C49 C50 C45 122.2(5) . . ?
C51 C50 C45 121.4(5) . . ?
C52 C51 C50 119.2(6) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
N10 C52 C51 124.5(5) . . ?
N10 C52 H52 117.8 . . ?
C51 C52 H52 117.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O1 2.459(4) . ?
Nd1 O1 2.459(4) 2_556 ?
Nd1 O3 2.496(4) . ?
Nd1 O3 2.496(4) 2_556 ?
Nd1 O5 2.498(4) 2_556 ?
Nd1 O5 2.498(4) . ?
Nd1 N2 2.573(6) . ?
Nd1 N1 2.574(5) 2_556 ?
Nd1 N1 2.574(5) . ?
Nd2 O11 2.462(4) 2_655 ?
Nd2 O11 2.462(4) . ?
Nd2 O9 2.482(4) 2_655 ?
Nd2 O9 2.482(4) . ?
Nd2 O7 2.504(4) . ?
Nd2 O7 2.504(4) 2_655 ?
Nd2 N4 2.558(7) . ?
Nd2 N3 2.601(5) . ?
Nd2 N3 2.601(5) 2_655 ?
Cu1 N7 1.919(5) . ?
Cu1 N5 1.925(5) . ?
Cu1 O6 2.257(4) . ?
Cu2 N8 1.919(5) 1_554 ?
Cu2 N6 1.922(5) . ?
Cu2 O8 2.253(5) . ?
Cu3 N10 1.901(5) 4 ?
Cu3 N9 1.908(5) . ?
Cu3 O10 2.280(4) . ?
N1 C2 1.328(7) . ?
N1 C6 1.355(7) . ?
N2 C9 1.337(6) 2_556 ?
N2 C9 1.337(6) . ?
N3 C17 1.320(7) . ?
N3 C13 1.337(7) . ?
N4 C20 1.332(7) 2_655 ?
N4 C20 1.332(7) . ?
N5 C27 1.333(8) . ?
N5 C23 1.334(8) . ?
N6 C32 1.340(8) . ?
N6 C28 1.344(8) . ?
N7 C33 1.327(8) . ?
N7 C37 1.349(7) . ?
N8 C42 1.338(8) . ?
N8 C38 1.347(8) . ?
N8 Cu2 1.919(5) 1_556 ?
N9 C47 1.342(7) . ?
N9 C43 1.343(8) . ?
N10 C52 1.333(7) . ?
N10 C48 1.339(7) . ?
N10 Cu3 1.901(5) 4_556 ?
O1 C1 1.267(7) . ?
O2 C1 1.244(7) . ?
O3 C7 1.251(7) . ?
O4 C7 1.242(7) . ?
O5 C8 1.264(7) . ?
O6 C8 1.252(7) . ?
O7 C12 1.249(7) . ?
O8 C12 1.240(7) . ?
O9 C18 1.253(7) . ?
O10 C18 1.251(7) . ?
O11 C19 1.257(7) . ?
O12 C19 1.250(7) . ?
O13 H13C 0.8470 . ?
O13 H13D 0.8496 . ?
O14 H14C 0.8475 . ?
O14 H14D 0.8469 . ?
O15 H15C 0.8484 . ?
O15 H15D 0.8474 . ?
O16 H16C 0.8495 . ?
O16 H16D 0.8469 . ?
O17 H17C 0.8475 . ?
O17 H17D 0.8486 . ?
O17 H17A 0.8472 . ?
O18 H18A 0.8480 . ?
O18 H18C 0.8469 . ?
C1 C2 1.527(9) . ?
C2 C3 1.376(9) . ?
C3 C4 1.374(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.370(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.517(9) . ?
C8 C9 1.496(8) . ?
C9 C10 1.388(8) . ?
C10 C11 1.369(8) . ?
C10 H10 0.9300 . ?
C11 C10 1.369(8) 2_556 ?
C11 H11 0.9300 . ?
C12 C13 1.512(9) . ?
C13 C14 1.375(8) . ?
C14 C15 1.381(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.506(8) . ?
C19 C20 1.517(9) . ?
C20 C21 1.365(10) . ?
C21 C22 1.373(9) . ?
C21 H21 0.9300 . ?
C22 C21 1.373(9) 2_655 ?
C22 H22 0.9300 . ?
C23 C24 1.377(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(8) . ?
C25 C30 1.487(7) . ?
C26 C27 1.381(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.377(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.380(8) . ?
C31 C32 1.370(8) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.403(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.395(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.389(8) . ?
C35 C40 1.490(7) . ?
C36 C37 1.379(8) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.359(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.388(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.388(8) . ?
C41 C42 1.381(8) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.380(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.393(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.387(8) . ?
C45 C50 1.472(7) . ?
C46 C47 1.382(8) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.386(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.377(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.394(8) . ?
C51 C52 1.377(8) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
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 Nd1 N1 C2 -3.4(4) . . . . ?
O1 Nd1 N1 C2 95.8(4) 2_556 . . . ?
O3 Nd1 N1 C2 -179.4(5) . . . . ?
O3 Nd1 N1 C2 -29.4(5) 2_556 . . . ?
O5 Nd1 N1 C2 146.1(4) 2_556 . . . ?
O5 Nd1 N1 C2 -87.3(4) . . . . ?
N2 Nd1 N1 C2 -131.4(4) . . . . ?
N1 Nd1 N1 C2 48.6(4) 2_556 . . . ?
O1 Nd1 N1 C6 -178.3(5) . . . . ?
O1 Nd1 N1 C6 -79.1(4) 2_556 . . . ?
O3 Nd1 N1 C6 5.7(4) . . . . ?
O3 Nd1 N1 C6 155.7(4) 2_556 . . . ?
O5 Nd1 N1 C6 -28.8(5) 2_556 . . . ?
O5 Nd1 N1 C6 97.8(4) . . . . ?
N2 Nd1 N1 C6 53.7(4) . . . . ?
N1 Nd1 N1 C6 -126.3(4) 2_556 . . . ?
O1 Nd1 N2 C9 150.6(3) . . . 2_556 ?
O1 Nd1 N2 C9 -29.4(3) 2_556 . . 2_556 ?
O3 Nd1 N2 C9 -84.3(3) . . . 2_556 ?
O3 Nd1 N2 C9 95.7(3) 2_556 . . 2_556 ?
O5 Nd1 N2 C9 3.4(3) 2_556 . . 2_556 ?
O5 Nd1 N2 C9 -176.6(3) . . . 2_556 ?
N1 Nd1 N2 C9 52.6(3) 2_556 . . 2_556 ?
N1 Nd1 N2 C9 -127.4(3) . . . 2_556 ?
O1 Nd1 N2 C9 -29.4(3) . . . . ?
O1 Nd1 N2 C9 150.6(3) 2_556 . . . ?
O3 Nd1 N2 C9 95.7(3) . . . . ?
O3 Nd1 N2 C9 -84.3(3) 2_556 . . . ?
O5 Nd1 N2 C9 -176.6(3) 2_556 . . . ?
O5 Nd1 N2 C9 3.4(3) . . . . ?
N1 Nd1 N2 C9 -127.4(3) 2_556 . . . ?
N1 Nd1 N2 C9 52.6(3) . . . . ?
O11 Nd2 N3 C17 -77.3(4) 2_655 . . . ?
O11 Nd2 N3 C17 160.6(4) . . . . ?
O9 Nd2 N3 C17 101.2(4) 2_655 . . . ?
O9 Nd2 N3 C17 12.6(4) . . . . ?
O7 Nd2 N3 C17 -173.8(5) . . . . ?
O7 Nd2 N3 C17 -25.2(5) 2_655 . . . ?
N4 Nd2 N3 C17 -120.4(4) . . . . ?
N3 Nd2 N3 C17 59.6(4) 2_655 . . . ?
O11 Nd2 N3 C13 85.7(4) 2_655 . . . ?
O11 Nd2 N3 C13 -36.4(5) . . . . ?
O9 Nd2 N3 C13 -95.8(4) 2_655 . . . ?
O9 Nd2 N3 C13 175.7(5) . . . . ?
O7 Nd2 N3 C13 -10.8(4) . . . . ?
O7 Nd2 N3 C13 137.8(4) 2_655 . . . ?
N4 Nd2 N3 C13 42.7(4) . . . . ?
N3 Nd2 N3 C13 -137.3(4) 2_655 . . . ?
O11 Nd2 N4 C20 -2.8(4) 2_655 . . 2_655 ?
O11 Nd2 N4 C20 177.2(4) . . . 2_655 ?
O9 Nd2 N4 C20 145.4(4) 2_655 . . 2_655 ?
O9 Nd2 N4 C20 -34.6(4) . . . 2_655 ?
O7 Nd2 N4 C20 90.7(4) . . . 2_655 ?
O7 Nd2 N4 C20 -89.3(4) 2_655 . . 2_655 ?
N3 Nd2 N4 C20 43.2(4) . . . 2_655 ?
N3 Nd2 N4 C20 -136.8(4) 2_655 . . 2_655 ?
O11 Nd2 N4 C20 177.2(4) 2_655 . . . ?
O11 Nd2 N4 C20 -2.8(4) . . . . ?
O9 Nd2 N4 C20 -34.6(4) 2_655 . . . ?
O9 Nd2 N4 C20 145.4(4) . . . . ?
O7 Nd2 N4 C20 -89.3(4) . . . . ?
O7 Nd2 N4 C20 90.7(4) 2_655 . . . ?
N3 Nd2 N4 C20 -136.8(4) . . . . ?
N3 Nd2 N4 C20 43.2(4) 2_655 . . . ?
N7 Cu1 N5 C27 59.5(9) . . . . ?
O6 Cu1 N5 C27 -103.0(5) . . . . ?
N7 Cu1 N5 C23 -125.5(7) . . . . ?
O6 Cu1 N5 C23 72.1(5) . . . . ?
N8 Cu2 N6 C32 50.7(9) 1_554 . . . ?
O8 Cu2 N6 C32 -139.0(5) . . . . ?
N8 Cu2 N6 C28 -134.2(6) 1_554 . . . ?
O8 Cu2 N6 C28 36.2(5) . . . . ?
N5 Cu1 N7 C33 135.4(7) . . . . ?
O6 Cu1 N7 C33 -62.0(5) . . . . ?
N5 Cu1 N7 C37 -52.4(9) . . . . ?
O6 Cu1 N7 C37 110.1(5) . . . . ?
N10 Cu3 N9 C47 64.6(10) 4 . . . ?
O10 Cu3 N9 C47 -133.9(5) . . . . ?
N10 Cu3 N9 C43 -121.8(8) 4 . . . ?
O10 Cu3 N9 C43 39.7(5) . . . . ?
O1 Nd1 O1 C1 -71.2(4) 2_556 . . . ?
O3 Nd1 O1 C1 4.4(5) . . . . ?
O3 Nd1 O1 C1 162.5(5) 2_556 . . . ?
O5 Nd1 O1 C1 -138.6(4) 2_556 . . . ?
O5 Nd1 O1 C1 79.4(5) . . . . ?
N2 Nd1 O1 C1 108.8(4) . . . . ?
N1 Nd1 O1 C1 -132.9(5) 2_556 . . . ?
N1 Nd1 O1 C1 0.1(4) . . . . ?
O1 Nd1 O3 C7 -11.4(6) . . . . ?
O1 Nd1 O3 C7 70.6(5) 2_556 . . . ?
O3 Nd1 O3 C7 -145.8(5) 2_556 . . . ?
O5 Nd1 O3 C7 150.2(5) 2_556 . . . ?
O5 Nd1 O3 C7 -82.8(5) . . . . ?
N2 Nd1 O3 C7 -145.8(5) . . . . ?
N1 Nd1 O3 C7 94.1(5) 2_556 . . . ?
N1 Nd1 O3 C7 -7.0(5) . . . . ?
O1 Nd1 O5 C8 151.5(4) . . . . ?
O1 Nd1 O5 C8 -137.7(4) 2_556 . . . ?
O3 Nd1 O5 C8 -80.5(4) . . . . ?
O3 Nd1 O5 C8 72.0(4) 2_556 . . . ?
O5 Nd1 O5 C8 -5.3(4) 2_556 . . . ?
N2 Nd1 O5 C8 -5.3(4) . . . . ?
N1 Nd1 O5 C8 102.5(4) 2_556 . . . ?
N1 Nd1 O5 C8 -143.4(4) . . . . ?
N7 Cu1 O6 C8 87.1(4) . . . . ?
N5 Cu1 O6 C8 -98.8(4) . . . . ?
O11 Nd2 O7 C12 -66.4(5) 2_655 . . . ?
O11 Nd2 O7 C12 166.1(5) . . . . ?
O9 Nd2 O7 C12 83.9(5) 2_655 . . . ?
O9 Nd2 O7 C12 9.6(6) . . . . ?
O7 Nd2 O7 C12 -129.4(5) 2_655 . . . ?
N4 Nd2 O7 C12 -129.4(5) . . . . ?
N3 Nd2 O7 C12 2.7(5) . . . . ?
N3 Nd2 O7 C12 117.4(5) 2_655 . . . ?
N8 Cu2 O8 C12 26.5(7) 1_554 . . . ?
N6 Cu2 O8 C12 -149.9(7) . . . . ?
O11 Nd2 O9 C18 63.0(5) 2_655 . . . ?
O11 Nd2 O9 C18 -149.0(4) . . . . ?
O9 Nd2 O9 C18 -88.6(5) 2_655 . . . ?
O7 Nd2 O9 C18 -15.8(5) . . . . ?
O7 Nd2 O9 C18 144.6(5) 2_655 . . . ?
N4 Nd2 O9 C18 91.4(5) . . . . ?
N3 Nd2 O9 C18 -8.9(4) . . . . ?
N3 Nd2 O9 C18 -151.7(5) 2_655 . . . ?
N10 Cu3 O10 C18 -26.0(8) 4 . . . ?
N9 Cu3 O10 C18 159.1(8) . . . . ?
O11 Nd2 O11 C19 7.0(5) 2_655 . . . ?
O9 Nd2 O11 C19 166.3(5) 2_655 . . . ?
O9 Nd2 O11 C19 -132.7(5) . . . . ?
O7 Nd2 O11 C19 85.0(5) . . . . ?
O7 Nd2 O11 C19 -68.0(5) 2_655 . . . ?
N4 Nd2 O11 C19 7.0(5) . . . . ?
N3 Nd2 O11 C19 107.8(5) . . . . ?
N3 Nd2 O11 C19 -129.9(5) 2_655 . . . ?
Nd1 O1 C1 O2 -178.8(4) . . . . ?
Nd1 O1 C1 C2 2.8(7) . . . . ?
C6 N1 C2 C3 0.8(9) . . . . ?
Nd1 N1 C2 C3 -174.2(5) . . . . ?
C6 N1 C2 C1 -179.1(5) . . . . ?
Nd1 N1 C2 C1 5.9(6) . . . . ?
O2 C1 C2 N1 175.8(5) . . . . ?
O1 C1 C2 N1 -5.6(8) . . . . ?
O2 C1 C2 C3 -4.2(9) . . . . ?
O1 C1 C2 C3 174.4(6) . . . . ?
N1 C2 C3 C4 -1.6(10) . . . . ?
C1 C2 C3 C4 178.4(6) . . . . ?
C2 C3 C4 C5 0.5(11) . . . . ?
C3 C4 C5 C6 1.3(11) . . . . ?
C2 N1 C6 C5 1.0(9) . . . . ?
Nd1 N1 C6 C5 176.0(5) . . . . ?
C2 N1 C6 C7 -179.6(5) . . . . ?
Nd1 N1 C6 C7 -4.7(7) . . . . ?
C4 C5 C6 N1 -2.1(10) . . . . ?
C4 C5 C6 C7 178.6(6) . . . . ?
Nd1 O3 C7 O4 -174.5(5) . . . . ?
Nd1 O3 C7 C6 7.3(8) . . . . ?
N1 C6 C7 O4 -179.7(6) . . . . ?
C5 C6 C7 O4 -0.4(10) . . . . ?
N1 C6 C7 O3 -1.3(8) . . . . ?
C5 C6 C7 O3 178.0(6) . . . . ?
Cu1 O6 C8 O5 5.3(6) . . . . ?
Cu1 O6 C8 C9 -173.7(4) . . . . ?
Nd1 O5 C8 O6 -172.6(4) . . . . ?
Nd1 O5 C8 C9 6.5(7) . . . . ?
C9 N2 C9 C10 -1.0(5) 2_556 . . . ?
Nd1 N2 C9 C10 179.0(5) . . . . ?
C9 N2 C9 C8 178.1(6) 2_556 . . . ?
Nd1 N2 C9 C8 -1.9(6) . . . . ?
O6 C8 C9 N2 176.4(5) . . . . ?
O5 C8 C9 N2 -2.8(7) . . . . ?
O6 C8 C9 C10 -4.5(9) . . . . ?
O5 C8 C9 C10 176.3(6) . . . . ?
N2 C9 C10 C11 1.9(9) . . . . ?
C8 C9 C10 C11 -177.1(5) . . . . ?
C9 C10 C11 C10 -0.9(4) . . . 2_556 ?
Cu2 O8 C12 O7 -2.7(12) . . . . ?
Cu2 O8 C12 C13 178.1(4) . . . . ?
Nd2 O7 C12 O8 -174.6(5) . . . . ?
Nd2 O7 C12 C13 4.7(8) . . . . ?
C17 N3 C13 C14 0.6(9) . . . . ?
Nd2 N3 C13 C14 -162.2(5) . . . . ?
C17 N3 C13 C12 179.7(5) . . . . ?
Nd2 N3 C13 C12 17.0(7) . . . . ?
O8 C12 C13 N3 164.9(6) . . . . ?
O7 C12 C13 N3 -14.4(8) . . . . ?
O8 C12 C13 C14 -16.0(10) . . . . ?
O7 C12 C13 C14 164.7(7) . . . . ?
N3 C13 C14 C15 -0.5(11) . . . . ?
C12 C13 C14 C15 -179.5(7) . . . . ?
C13 C14 C15 C16 -0.2(12) . . . . ?
C14 C15 C16 C17 0.8(12) . . . . ?
C13 N3 C17 C16 0.1(9) . . . . ?
Nd2 N3 C17 C16 162.8(5) . . . . ?
C13 N3 C17 C18 -178.3(5) . . . . ?
Nd2 N3 C17 C18 -15.5(7) . . . . ?
C15 C16 C17 N3 -0.8(11) . . . . ?
C15 C16 C17 C18 177.5(7) . . . . ?
Cu3 O10 C18 O9 7.8(12) . . . . ?
Cu3 O10 C18 C17 -171.7(5) . . . . ?
Nd2 O9 C18 O10 -174.7(4) . . . . ?
Nd2 O9 C18 C17 4.7(7) . . . . ?
N3 C17 C18 O10 -172.7(5) . . . . ?
C16 C17 C18 O10 8.9(9) . . . . ?
N3 C17 C18 O9 7.7(8) . . . . ?
C16 C17 C18 O9 -170.6(6) . . . . ?
Nd2 O11 C19 O12 172.0(5) . . . . ?
Nd2 O11 C19 C20 -9.8(8) . . . . ?
C20 N4 C20 C21 0.4(6) 2_655 . . . ?
Nd2 N4 C20 C21 -179.6(6) . . . . ?
C20 N4 C20 C19 179.6(7) 2_655 . . . ?
Nd2 N4 C20 C19 -0.4(7) . . . . ?
O12 C19 C20 N4 -175.4(5) . . . . ?
O11 C19 C20 N4 6.2(8) . . . . ?
O12 C19 C20 C21 3.8(11) . . . . ?
O11 C19 C20 C21 -174.6(7) . . . . ?
N4 C20 C21 C22 -0.8(11) . . . . ?
C19 C20 C21 C22 -179.9(6) . . . . ?
C20 C21 C22 C21 0.4(5) . . . 2_655 ?
C27 N5 C23 C24 2.0(10) . . . . ?
Cu1 N5 C23 C24 -173.3(5) . . . . ?
N5 C23 C24 C25 0.1(11) . . . . ?
C23 C24 C25 C26 -1.0(10) . . . . ?
C23 C24 C25 C30 177.9(6) . . . . ?
C24 C25 C26 C27 -0.2(9) . . . . ?
C30 C25 C26 C27 -179.0(5) . . . . ?
C23 N5 C27 C26 -3.2(9) . . . . ?
Cu1 N5 C27 C26 172.0(4) . . . . ?
C25 C26 C27 N5 2.3(9) . . . . ?
C32 N6 C28 C29 0.7(10) . . . . ?
Cu2 N6 C28 C29 -174.7(5) . . . . ?
N6 C28 C29 C30 -0.3(10) . . . . ?
C28 C29 C30 C31 0.0(9) . . . . ?
C28 C29 C30 C25 -179.6(6) . . . . ?
C24 C25 C30 C31 -25.7(9) . . . . ?
C26 C25 C30 C31 153.1(6) . . . . ?
C24 C25 C30 C29 153.9(6) . . . . ?
C26 C25 C30 C29 -27.3(9) . . . . ?
C29 C30 C31 C32 -0.2(9) . . . . ?
C25 C30 C31 C32 179.4(6) . . . . ?
C28 N6 C32 C31 -0.9(10) . . . . ?
Cu2 N6 C32 C31 174.5(5) . . . . ?
C30 C31 C32 N6 0.7(11) . . . . ?
C37 N7 C33 C34 -1.3(9) . . . . ?
Cu1 N7 C33 C34 171.0(5) . . . . ?
N7 C33 C34 C35 0.1(9) . . . . ?
C33 C34 C35 C36 1.9(9) . . . . ?
C33 C34 C35 C40 -176.3(5) . . . . ?
C34 C35 C36 C37 -2.7(9) . . . . ?
C40 C35 C36 C37 175.5(6) . . . . ?
C33 N7 C37 C36 0.4(9) . . . . ?
Cu1 N7 C37 C36 -172.1(5) . . . . ?
C35 C36 C37 N7 1.6(9) . . . . ?
C42 N8 C38 C39 0.3(9) . . . . ?
Cu2 N8 C38 C39 179.1(5) 1_556 . . . ?
N8 C38 C39 C40 -2.1(10) . . . . ?
C38 C39 C40 C41 2.8(9) . . . . ?
C38 C39 C40 C35 -175.3(6) . . . . ?
C36 C35 C40 C39 27.4(9) . . . . ?
C34 C35 C40 C39 -154.6(6) . . . . ?
C36 C35 C40 C41 -150.7(6) . . . . ?
C34 C35 C40 C41 27.4(9) . . . . ?
C39 C40 C41 C42 -1.9(9) . . . . ?
C35 C40 C41 C42 176.2(5) . . . . ?
C38 N8 C42 C41 0.6(9) . . . . ?
Cu2 N8 C42 C41 -178.1(5) 1_556 . . . ?
C40 C41 C42 N8 0.3(9) . . . . ?
C47 N9 C43 C44 2.6(9) . . . . ?
Cu3 N9 C43 C44 -171.5(5) . . . . ?
N9 C43 C44 C45 0.1(10) . . . . ?
C43 C44 C45 C46 -1.9(9) . . . . ?
C43 C44 C45 C50 179.4(5) . . . . ?
C44 C45 C46 C47 1.0(9) . . . . ?
C50 C45 C46 C47 179.7(5) . . . . ?
C43 N9 C47 C46 -3.6(9) . . . . ?
Cu3 N9 C47 C46 170.1(4) . . . . ?
C45 C46 C47 N9 1.8(9) . . . . ?
C52 N10 C48 C49 -0.7(10) . . . . ?
Cu3 N10 C48 C49 175.2(5) 4_556 . . . ?
N10 C48 C49 C50 -0.6(10) . . . . ?
C48 C49 C50 C51 1.6(9) . . . . ?
C48 C49 C50 C45 -177.9(6) . . . . ?
C46 C45 C50 C49 -156.1(6) . . . . ?
C44 C45 C50 C49 22.5(9) . . . . ?
C46 C45 C50 C51 24.4(9) . . . . ?
C44 C45 C50 C51 -157.0(6) . . . . ?
C49 C50 C51 C52 -1.3(9) . . . . ?
C45 C50 C51 C52 178.2(6) . . . . ?
C48 N10 C52 C51 1.1(9) . . . . ?
Cu3 N10 C52 C51 -174.8(5) 4_556 . . . ?
C50 C51 C52 N10 0.0(10) . . . . ?
