#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:57:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179271 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/91/4319105.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_4319105
loop_
_publ_author_name
'Carole Daiguebonne'
'Olivier Guillou'
'Myrtil L. Kahn'
'Olivier Kahn'
'Robert L. Oushoorn'
'Kamal Boubekeur'
_publ_section_title
;
 A NdIIICuII Molecular Material with a Honeycomb-like Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              176
_journal_page_last               178
_journal_paper_doi               10.1021/ic000375l
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'GRCM - INSA-Rennes'
_chemical_formula_sum            'C26 H28 Cu2 N6 Nd1.33 O20'
_chemical_formula_weight         1063.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           146h
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   16.3144(12)
_cell_length_b                   16.3144(12)
_cell_length_c                   52.470(2)
_cell_measurement_temperature    293(2)
_cell_volume                     12094.4(13)
_computing_cell_refinement       CELL
_computing_data_collection       EXPOSE
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'WORD 7.0'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       IPDS
_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  0.1739
_diffrn_reflns_av_sigmaI/netI    0.2858
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            29231
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.889
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             4680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.44(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.793
_refine_ls_goodness_of_fit_obs   1.172
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     329
_refine_ls_number_reflns         12199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.804
_refine_ls_restrained_S_obs      1.172
_refine_ls_R_factor_all          0.3178
_refine_ls_R_factor_obs          0.0790
_refine_ls_shift/esd_max         3.179
_refine_ls_shift/esd_mean        0.379
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0975P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2976
_refine_ls_wR_factor_obs         0.1776
_reflns_number_observed          2175
_reflns_number_total             12203
_reflns_observed_criterion       >4sigma(I)
_cod_data_source_file            ic000375l.cif
_cod_data_source_block           ndcu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        12094.4(14)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4319105
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Nd1 Nd 0.6667 0.3333 0.283677(15) 0.0957(2) Uani 1 d S .
Nd2 Nd 0.3333 0.6667 0.11666(2) 0.0985(2) Uani 1 d S .
Nd3 Nd 0.6667 0.3333 0.07604(2) 0.0956(2) Uani 1 d S .
Nd4 Nd 0.0000 0.0000 0.24251(2) 0.0932(2) Uani 1 d S .
Cu1 Cu 0.99879(11) 0.48122(12) 0.35240(4) 0.1250(10) Uani 0.50 d P .
Cu1B Cu 1.01549(11) 0.53062(10) 0.33849(4) 0.0965(7) Uani 0.50 d P .
Cu2 Cu 1.15414(12) 0.81515(12) 0.18589(5) 0.1147(8) Uani 0.50 d P .
Cu2B Cu 1.17931(14) 0.86233(11) 0.17111(4) 0.1253(8) Uani 0.50 d P .
O101 O 0.6919(3) 0.4378(3) 0.31673(10) 0.130(2) Uani 1 d . .
O102 O 0.8408(3) 0.4623(3) 0.28456(10) 0.129(2) Uani 1 d . .
O103 O 0.6986(4) 0.4587(3) 0.25146(9) 0.155(3) Uani 1 d . .
O201 O 0.2010(4) 0.4867(4) 0.1237(2) 0.232(3) Uani 1 d . .
O202 O 0.4200(3) 0.7770(3) 0.15152(11) 0.129(2) Uani 1 d . .
O203 O 0.4176(3) 0.7726(3) 0.08258(12) 0.146(2) Uani 1 d . .
O301 O 0.5877(4) 0.3621(5) 0.1118(2) 0.226(4) Uani 1 d . .
O302 O 0.5664(2) 0.3539(2) 0.04173(9) 0.090(2) Uani 1 d . .
O303 O 0.7919(3) 0.2847(3) 0.07067(11) 0.132(2) Uani 1 d . .
O401 O -0.0409(3) 0.0983(5) 0.27312(13) 0.195(3) Uani 1 d . .
O402 O -0.1687(3) -0.0491(3) 0.24137(8) 0.098(2) Uani 1 d . .
O403 O -0.0251(3) 0.0939(3) 0.20934(9) 0.097(2) Uani 1 d . .
O11 O 1.0351(4) 0.4635(4) 0.38538(13) 0.057(2) Uiso 0.50 d P .
O12 O 1.1248(4) 0.6440(4) 0.34635(14) 0.067(2) Uiso 0.50 d P .
O13 O 0.9531(5) 0.5298(5) 0.3268(2) 0.094(3) Uiso 0.50 d P .
O14 O 0.6165(7) 0.4901(7) 0.3509(2) 0.133(4) Uiso 0.50 d P .
N11B N 1.0307(6) 0.4963(6) 0.3716(2) 0.082(3) Uiso 0.50 d P .
O12B O 1.1056(9) 0.6513(9) 0.3299(3) 0.187(5) Uiso 0.50 d P .
O13B O 1.4500 0.3778 0.3079 0.100 Uiso 0.50 d P .
N14B N 0.5887(4) 0.4865(4) 0.34027(14) 0.042(2) Uiso 0.50 d P .
O15 O 1.1136(7) 0.4531(7) 0.3169(2) 0.319(5) Uiso 1 d . .
O21 O 1.7915(18) 0.7378(17) 0.4994(6) 0.384(14) Uiso 0.50 d P .
O22 O 0.2853(4) 0.4596(4) 0.17708(14) 0.078(2) Uiso 0.50 d P .
O23 O 1.1900(5) 1.2891(5) 0.2205(2) 0.090(2) Uiso 0.50 d P .
O24 O 0.8358(4) 0.2966(4) 0.51044(14) 0.068(2) Uiso 0.50 d P .
O21B O 0.6337(5) 0.7455(5) 0.1446(2) 0.092(3) Uiso 0.50 d P .
N22B N 1.1840(5) 0.7495(5) 0.17451(15) 0.051(2) Uiso 0.50 d P .
N23B N 1.1782(4) 1.2934(4) 0.2027(2) 0.047(2) Uiso 0.50 d P .
O24B O 1.6877 0.5633 0.5197 0.100 Uiso 0.50 d P .
O25 O 0.7451(6) 1.0073(7) 0.1561(2) 0.289(5) Uiso 1 d . .
C11 C 1.1214(5) 0.5421(5) 0.3844(2) 0.129(3) Uiso 1 d . .
C12 C 1.1598(8) 0.6368(8) 0.3604(3) 0.217(5) Uiso 1 d . .
C13 C 0.8828(4) 0.4436(4) 0.31050(14) 0.098(2) Uiso 1 d . .
C14 C 0.6189(3) 0.4540(4) 0.32248(11) 0.072(2) Uiso 1 d . .
C21 C 0.5456(6) 0.7548(6) 0.1468(2) 0.152(3) Uiso 1 d . .
C22 C 0.9490(5) 0.8289(5) 0.4893(2) 0.116(2) Uiso 1 d . .
C23 C 1.1321(6) 1.2026(6) 0.2223(2) 0.159(4) Uiso 1 d . .
C24 C 0.8322(4) 0.8676(5) 0.19983(15) 0.106(2) Uiso 1 d . .
C1B C 0.3161 0.8708 0.6934 0.100 Uiso 0.50 d P .
C2B C 0.7454(8) 0.5410(9) 0.3641(3) 0.105(4) Uiso 0.50 d P .
C3B C 0.8127(8) 0.6019(9) 0.3915(3) 0.102(4) Uiso 0.50 d P .
C4B C 0.8837(9) 0.2442(9) 0.4037(3) 0.102(4) Uiso 0.50 d P .
C5B C 0.9640(8) 0.3503(8) 0.4019(3) 0.095(4) Uiso 0.50 d P .
C6B C 0.9713(6) 0.3980(6) 0.3790(2) 0.064(3) Uiso 0.50 d P .
C7B C 0.6311(6) 0.9062(6) 0.2125(2) 0.064(3) Uiso 0.50 d P .
C8B C 0.2408 0.2128 0.5268 0.100 Uiso 0.50 d P .
C9B C 0.4018(6) 0.5189(7) 0.2002(2) 0.067(3) Uiso 0.50 d P .
C10B C 0.4712(11) 0.5409(11) 0.2272(4) 0.136(6) Uiso 0.50 d P .
C11B C 0.4137(7) 0.4496(8) 0.2369(3) 0.082(4) Uiso 0.50 d P .
C12B C 0.6390(6) 0.9650(6) 0.2327(2) 0.066(3) Uiso 0.50 d P .
C103 C 0.7389(6) 0.5000(6) 0.2431(2) 0.158(4) Uiso 1 d . .
C203 C 1.0850(8) 0.9001(8) 0.4135(3) 0.229(6) Uiso 1 d . .
C301 C 1.2559(9) 0.7758(9) 0.4501(3) 0.238(6) Uiso 1 d . .
C401 C 1.1628(8) 1.0915(8) 0.2900(3) 0.218(6) Uiso 1 d . .
N103 N 0.7698(5) 0.5940(5) 0.2277(2) 0.160(3) Uiso 1 d . .
N203 N 1.1331(6) 0.8726(6) 0.3921(2) 0.201(4) Uiso 1 d . .
N301 N 1.2266 0.4533 0.4781 0.150 Uiso 1 d . .
N401 N 0.8986 0.7900 0.3118 0.150 Uiso 1 d . .
C51 C 0.7609 0.6700 0.2318 0.150 Uiso 1 d . .
C51B C 0.8770 0.6470 0.2159 0.150 Uiso 1 d . .
C52 C 1.1867 0.2405 0.3686 0.150 Uiso 1 d . .
C52B C 0.6511(12) 0.8219(12) 0.3931(5) 0.359(10) Uiso 1 d . .
C53 C 1.1001(13) 0.6994(13) 0.4822(5) 0.360(11) Uiso 1 d . .
C53B C 1.2189 0.4533 0.5066 0.150 Uiso 1 d . .
C54 C 0.8185 0.7285 0.2974 0.150 Uiso 1 d . .
C54B C 0.9099(10) 0.7108(9) 0.3295(3) 0.267(7) Uiso 1 d . .
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'
Cu Cu 0.3201 1.2651 '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'
Nd Nd -0.5000 3.3000 '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
O101 Nd1 O101 70.2(2) 3_665 2_655 ?
O101 Nd1 O101 70.2(2) 3_665 . ?
O101 Nd1 O101 70.2(2) 2_655 . ?
O101 Nd1 O103 91.0(2) 3_665 3_665 ?
O101 Nd1 O103 138.1(2) 2_655 3_665 ?
O101 Nd1 O103 139.2(2) . 3_665 ?
O101 Nd1 O103 139.2(2) 3_665 2_655 ?
O101 Nd1 O103 91.0(2) 2_655 2_655 ?
O101 Nd1 O103 138.1(2) . 2_655 ?
O103 Nd1 O103 79.3(2) 3_665 2_655 ?
O101 Nd1 O103 138.1(2) 3_665 . ?
O101 Nd1 O103 139.2(2) 2_655 . ?
O101 Nd1 O103 91.0(2) . . ?
O103 Nd1 O103 79.3(2) 3_665 . ?
O103 Nd1 O103 79.3(2) 2_655 . ?
O101 Nd1 O102 70.5(2) 3_665 3_665 ?
O101 Nd1 O102 69.1(2) 2_655 3_665 ?
O101 Nd1 O102 130.5(2) . 3_665 ?
O103 Nd1 O102 69.3(2) 3_665 3_665 ?
O103 Nd1 O102 69.0(2) 2_655 3_665 ?
O103 Nd1 O102 138.5(2) . 3_665 ?
O101 Nd1 O102 69.1(2) 3_665 . ?
O101 Nd1 O102 130.5(2) 2_655 . ?
O101 Nd1 O102 70.5(2) . . ?
O103 Nd1 O102 69.0(2) 3_665 . ?
O103 Nd1 O102 138.5(2) 2_655 . ?
O103 Nd1 O102 69.3(2) . . ?
O102 Nd1 O102 119.967(8) 3_665 . ?
O101 Nd1 O102 130.5(2) 3_665 2_655 ?
O101 Nd1 O102 70.5(2) 2_655 2_655 ?
O101 Nd1 O102 69.1(2) . 2_655 ?
O103 Nd1 O102 138.5(2) 3_665 2_655 ?
O103 Nd1 O102 69.3(2) 2_655 2_655 ?
O103 Nd1 O102 69.0(2) . 2_655 ?
O102 Nd1 O102 119.967(7) 3_665 2_655 ?
O102 Nd1 O102 119.967(8) . 2_655 ?
O203 Nd2 O203 70.0(2) 2_665 . ?
O203 Nd2 O203 70.0(2) 2_665 3_565 ?
O203 Nd2 O203 70.0(2) . 3_565 ?
O203 Nd2 O202 96.6(2) 2_665 2_665 ?
O203 Nd2 O202 141.5(2) . 2_665 ?
O203 Nd2 O202 140.8(2) 3_565 2_665 ?
O203 Nd2 O202 140.8(2) 2_665 . ?
O203 Nd2 O202 96.6(2) . . ?
O203 Nd2 O202 141.5(2) 3_565 . ?
O202 Nd2 O202 70.7(2) 2_665 . ?
O203 Nd2 O202 141.5(2) 2_665 3_565 ?
O203 Nd2 O202 140.8(2) . 3_565 ?
O203 Nd2 O202 96.6(2) 3_565 3_565 ?
O202 Nd2 O202 70.7(2) 2_665 3_565 ?
O202 Nd2 O202 70.7(2) . 3_565 ?
O203 Nd2 O201 75.0(2) 2_665 3_565 ?
O203 Nd2 O201 79.2(2) . 3_565 ?
O203 Nd2 O201 139.4(2) 3_565 3_565 ?
O202 Nd2 O201 62.4(2) 2_665 3_565 ?
O202 Nd2 O201 66.2(2) . 3_565 ?
O202 Nd2 O201 123.8(2) 3_565 3_565 ?
O203 Nd2 O201 79.2(2) 2_665 . ?
O203 Nd2 O201 139.4(2) . . ?
O203 Nd2 O201 75.0(2) 3_565 . ?
O202 Nd2 O201 66.2(2) 2_665 . ?
O202 Nd2 O201 123.8(2) . . ?
O202 Nd2 O201 62.4(2) 3_565 . ?
O201 Nd2 O201 118.10(8) 3_565 . ?
O203 Nd2 O201 139.4(2) 2_665 2_665 ?
O203 Nd2 O201 75.0(2) . 2_665 ?
O203 Nd2 O201 79.2(2) 3_565 2_665 ?
O202 Nd2 O201 123.8(2) 2_665 2_665 ?
O202 Nd2 O201 62.4(2) . 2_665 ?
O202 Nd2 O201 66.2(2) 3_565 2_665 ?
O201 Nd2 O201 118.10(8) 3_565 2_665 ?
O201 Nd2 O201 118.10(8) . 2_665 ?
O301 Nd3 O301 67.7(3) 2_655 3_665 ?
O301 Nd3 O301 67.7(3) 2_655 . ?
O301 Nd3 O301 67.7(3) 3_665 . ?
O301 Nd3 O303 76.0(2) 2_655 . ?
O301 Nd3 O303 76.9(2) 3_665 . ?
O301 Nd3 O303 136.4(3) . . ?
O301 Nd3 O303 76.9(2) 2_655 3_665 ?
O301 Nd3 O303 136.4(3) 3_665 3_665 ?
O301 Nd3 O303 76.0(2) . 3_665 ?
O303 Nd3 O303 118.79(5) . 3_665 ?
O301 Nd3 O303 136.4(3) 2_655 2_655 ?
O301 Nd3 O303 76.0(2) 3_665 2_655 ?
O301 Nd3 O303 76.9(2) . 2_655 ?
O303 Nd3 O303 118.79(5) . 2_655 ?
O303 Nd3 O303 118.79(5) 3_665 2_655 ?
O301 Nd3 O302 94.7(2) 2_655 2_655 ?
O301 Nd3 O302 136.5(2) 3_665 2_655 ?
O301 Nd3 O302 143.6(2) . 2_655 ?
O303 Nd3 O302 60.04(13) . 2_655 ?
O303 Nd3 O302 68.95(14) 3_665 2_655 ?
O303 Nd3 O302 128.7(2) 2_655 2_655 ?
O301 Nd3 O302 143.6(2) 2_655 3_665 ?
O301 Nd3 O302 94.7(2) 3_665 3_665 ?
O301 Nd3 O302 136.5(2) . 3_665 ?
O303 Nd3 O302 68.95(13) . 3_665 ?
O303 Nd3 O302 128.7(2) 3_665 3_665 ?
O303 Nd3 O302 60.04(13) 2_655 3_665 ?
O302 Nd3 O302 76.2(2) 2_655 3_665 ?
O301 Nd3 O302 136.5(2) 2_655 . ?
O301 Nd3 O302 143.6(2) 3_665 . ?
O301 Nd3 O302 94.7(2) . . ?
O303 Nd3 O302 128.7(2) . . ?
O303 Nd3 O302 60.04(13) 3_665 . ?
O303 Nd3 O302 68.95(13) 2_655 . ?
O302 Nd3 O302 76.2(2) 2_655 . ?
O302 Nd3 O302 76.2(2) 3_665 . ?
O402 Nd4 O402 119.941(9) 2 . ?
O402 Nd4 O402 119.941(8) 2 3 ?
O402 Nd4 O402 119.941(8) . 3 ?
O402 Nd4 O403 71.38(14) 2 2 ?
O402 Nd4 O403 64.82(13) . 2 ?
O402 Nd4 O403 133.9(2) 3 2 ?
O402 Nd4 O403 133.9(2) 2 . ?
O402 Nd4 O403 71.38(14) . . ?
O402 Nd4 O403 64.82(13) 3 . ?
O403 Nd4 O403 76.3(2) 2 . ?
O402 Nd4 O403 64.82(13) 2 3 ?
O402 Nd4 O403 133.9(2) . 3 ?
O402 Nd4 O403 71.38(14) 3 3 ?
O403 Nd4 O403 76.3(2) 2 3 ?
O403 Nd4 O403 76.3(2) . 3 ?
O402 Nd4 O401 68.0(2) 2 3 ?
O402 Nd4 O401 142.9(2) . 3 ?
O402 Nd4 O401 67.8(2) 3 3 ?
O403 Nd4 O401 139.20(14) 2 3 ?
O403 Nd4 O401 132.16(14) . 3 ?
O403 Nd4 O401 83.1(2) 3 3 ?
O402 Nd4 O401 67.8(2) 2 2 ?
O402 Nd4 O401 68.0(2) . 2 ?
O402 Nd4 O401 142.9(2) 3 2 ?
O403 Nd4 O401 83.1(2) 2 2 ?
O403 Nd4 O401 139.20(14) . 2 ?
O403 Nd4 O401 132.16(14) 3 2 ?
O401 Nd4 O401 85.4(2) 3 2 ?
O402 Nd4 O401 142.9(2) 2 . ?
O402 Nd4 O401 67.8(2) . . ?
O402 Nd4 O401 68.0(2) 3 . ?
O403 Nd4 O401 132.16(14) 2 . ?
O403 Nd4 O401 83.1(2) . . ?
O403 Nd4 O401 139.20(14) 3 . ?
O401 Nd4 O401 85.4(2) 3 . ?
O401 Nd4 O401 85.4(2) 2 . ?
Cu1B Cu1 N11B 124.6(5) . . ?
Cu1B Cu1 N14B 93.0(3) . 3_665 ?
N11B Cu1 N14B 136.6(5) . 3_665 ?
Cu1B Cu1 C6B 176.4(4) . . ?
N11B Cu1 C6B 52.1(5) . . ?
N14B Cu1 C6B 89.5(4) 3_665 . ?
Cu1B Cu1 O14 113.1(4) . 3_665 ?
N11B Cu1 O14 115.1(5) . 3_665 ?
N14B Cu1 O14 21.7(4) 3_665 3_665 ?
C6B Cu1 O14 69.1(4) . 3_665 ?
Cu1B Cu1 O13 33.4(2) . . ?
N11B Cu1 O13 142.7(6) . . ?
N14B Cu1 O13 62.2(3) 3_665 . ?
C6B Cu1 O13 147.8(4) . . ?
O14 Cu1 O13 80.5(4) 3_665 . ?
Cu1B Cu1 O11 142.5(2) . . ?
N11B Cu1 O11 18.8(5) . . ?
N14B Cu1 O11 123.0(3) 3_665 . ?
C6B Cu1 O11 34.4(3) . . ?
O14 Cu1 O11 101.6(4) 3_665 . ?
O13 Cu1 O11 158.4(4) . . ?
Cu1B Cu1 C1B 135.9(2) . 9_554 ?
N11B Cu1 C1B 97.3(4) . 9_554 ?
N14B Cu1 C1B 42.9(2) 3_665 9_554 ?
C6B Cu1 C1B 46.8(3) . 9_554 ?
O14 Cu1 C1B 24.4(3) 3_665 9_554 ?
O13 Cu1 C1B 104.4(2) . 9_554 ?
O11 Cu1 C1B 80.9(2) . 9_554 ?
Cu1B Cu1 C11 109.5(2) . . ?
N11B Cu1 C11 21.8(5) . . ?
N14B Cu1 C11 156.9(3) 3_665 . ?
C6B Cu1 C11 67.7(3) . . ?
O14 Cu1 C11 135.3(4) 3_665 . ?
O13 Cu1 C11 137.8(3) . . ?
O11 Cu1 C11 33.9(2) . . ?
C1B Cu1 C11 114.5(2) 9_554 . ?
Cu1B Cu1 O12 45.3(2) . . ?
N11B Cu1 O12 80.1(4) . . ?
N14B Cu1 O12 137.4(3) 3_665 . ?
C6B Cu1 O12 131.7(3) . . ?
O14 Cu1 O12 153.6(4) 3_665 . ?
O13 Cu1 O12 75.2(3) . . ?
O11 Cu1 O12 97.3(2) . . ?
C1B Cu1 O12 174.2(2) 9_554 . ?
C11 Cu1 O12 64.4(3) . . ?
Cu1 Cu1B O13 118.3(4) . . ?
Cu1 Cu1B O12B 141.4(5) . . ?
O13 Cu1B O12B 96.2(6) . . ?
Cu1 Cu1B O12 111.8(3) . . ?
O13 Cu1B O12 121.1(4) . . ?
O12B Cu1B O12 29.6(5) . . ?
Cu1 Cu1B N11B 28.9(2) . . ?
O13 Cu1B N11B 135.8(5) . . ?
O12B Cu1B N11B 113.1(5) . . ?
O12 Cu1B N11B 83.6(3) . . ?
Cu1 Cu1B N14B 55.3(2) . 3_665 ?
O13 Cu1B N14B 66.3(4) . 3_665 ?
O12B Cu1B N14B 162.5(5) . 3_665 ?
O12 Cu1B N14B 164.4(3) . 3_665 ?
N11B Cu1B N14B 82.4(3) . 3_665 ?
Cu1 Cu1B O13B 132.66(14) . 3_775 ?
O13 Cu1B O13B 15.9(4) . 3_775 ?
O12B Cu1B O13B 84.2(5) . 3_775 ?
O12 Cu1B O13B 112.0(2) . 3_775 ?
N11B Cu1B O13B 151.6(3) . 3_775 ?
N14B Cu1B O13B 78.3(2) 3_665 3_775 ?
Cu1 Cu1B C13 99.5(2) . . ?
O13 Cu1B C13 33.0(5) . . ?
O12B Cu1B C13 119.1(5) . . ?
O12 Cu1B C13 148.5(3) . . ?
N11B Cu1B C13 127.1(3) . . ?
N14B Cu1B C13 44.6(3) 3_665 . ?
O13B Cu1B C13 37.6(2) 3_775 . ?
Cu1 Cu1B C12 90.3(3) . . ?
O13 Cu1B C12 141.5(5) . . ?
O12B Cu1B C12 51.1(6) . . ?
O12 Cu1B C12 22.1(4) . . ?
N11B Cu1B C12 62.9(4) . . ?
N14B Cu1B C12 145.3(4) 3_665 . ?
O13B Cu1B C12 134.0(3) 3_775 . ?
C13 Cu1B C12 170.0(4) . . ?
Cu2B Cu2 N23B 123.8(4) . 3_675 ?
Cu2B Cu2 N22B 94.8(3) . . ?
N23B Cu2 N22B 141.3(4) 3_675 . ?
Cu2B Cu2 C8B 141.0(2) . 8_654 ?
N23B Cu2 C8B 93.0(3) 3_675 8_654 ?
N22B Cu2 C8B 48.8(3) . 8_654 ?
Cu2B Cu2 O22 106.8(3) . 3_665 ?
N23B Cu2 O22 129.0(4) 3_675 3_665 ?
N22B Cu2 O22 12.4(4) . 3_665 ?
C8B Cu2 O22 36.4(2) 8_654 3_665 ?
Cu2B Cu2 C7B 173.7(3) . 2_765 ?
N23B Cu2 C7B 53.1(4) 3_675 2_765 ?
N22B Cu2 C7B 88.2(4) . 2_765 ?
C8B Cu2 C7B 40.3(3) 8_654 2_765 ?
O22 Cu2 C7B 75.9(4) 3_665 2_765 ?
Cu2B Cu2 O23 136.0(3) . 3_675 ?
N23B Cu2 O23 14.4(4) 3_675 3_675 ?
N22B Cu2 O23 128.8(4) . 3_675 ?
C8B Cu2 O23 82.4(2) 8_654 3_675 ?
O22 Cu2 O23 117.0(3) 3_665 3_675 ?
C7B Cu2 O23 42.1(4) 2_765 3_675 ?
Cu2B Cu2 O21 47.8(7) . 9_774 ?
N23B Cu2 O21 145.9(9) 3_675 9_774 ?
N22B Cu2 O21 62.5(6) . 9_774 ?
C8B Cu2 O21 108.6(6) 8_654 9_774 ?
O22 Cu2 O21 74.0(6) 3_665 9_774 ?
C7B Cu2 O21 138.2(8) 2_765 9_774 ?
O23 Cu2 O21 142.7(9) 3_675 9_774 ?
Cu2B Cu2 O24 44.0(2) . 7_554 ?
N23B Cu2 O24 80.1(4) 3_675 7_554 ?
N22B Cu2 O24 138.6(3) . 7_554 ?
C8B Cu2 O24 169.7(2) 8_654 7_554 ?
O22 Cu2 O24 150.8(3) 3_665 7_554 ?
C7B Cu2 O24 133.3(4) 2_765 7_554 ?
O23 Cu2 O24 92.0(3) 3_675 7_554 ?
O21 Cu2 O24 81.0(6) 9_774 7_554 ?
Cu2B Cu2 O24B 51.15(14) . 9_774 ?
N23B Cu2 O24B 78.2(3) 3_675 9_774 ?
N22B Cu2 O24B 137.5(3) . 9_774 ?
C8B Cu2 O24B 166.16(13) 8_654 9_774 ?
O22 Cu2 O24B 149.0(3) 3_665 9_774 ?
C7B Cu2 O24B 128.6(4) 2_765 9_774 ?
O23 Cu2 O24B 86.9(2) 3_675 9_774 ?
O21 Cu2 O24B 75.1(6) 9_774 9_774 ?
O24 Cu2 O24B 18.3(2) 7_554 9_774 ?
Cu2 Cu2B O21 103.3(10) . 9_774 ?
Cu2 Cu2B O21B 138.5(4) . 2_765 ?
O21 Cu2B O21B 43.7(12) 9_774 2_765 ?
Cu2 Cu2B O24 112.2(3) . 7_554 ?
O21 Cu2B O24 119.0(9) 9_774 7_554 ?
O21B Cu2B O24 107.2(4) 2_765 7_554 ?
Cu2 Cu2B O24B 103.9(2) . 9_774 ?
O21 Cu2B O24B 102.3(10) 9_774 9_774 ?
O21B Cu2B O24B 107.2(3) 2_765 9_774 ?
O24 Cu2B O24B 23.2(2) 7_554 9_774 ?
Cu2 Cu2B N23B 29.5(2) . 3_675 ?
O21 Cu2B N23B 123.6(11) 9_774 3_675 ?
O21B Cu2B N23B 166.4(4) 2_765 3_675 ?
O24 Cu2B N23B 82.9(3) 7_554 3_675 ?
O24B Cu2B N23B 78.4(2) 9_774 3_675 ?
Cu2 Cu2B N22B 52.5(3) . . ?
O21 Cu2B N22B 66.3(9) 9_774 . ?
O21B Cu2B N22B 86.9(4) 2_765 . ?
O24 Cu2B N22B 164.1(4) 7_554 . ?
O24B Cu2B N22B 145.7(3) 9_774 . ?
N23B Cu2B N22B 82.0(3) 3_675 . ?
Cu2 Cu2B C21 98.6(3) . 2_765 ?
O21 Cu2B C21 42.1(11) 9_774 2_765 ?
O21B Cu2B C21 41.0(4) 2_765 2_765 ?
O24 Cu2B C21 148.2(4) 7_554 2_765 ?
O24B Cu2B C21 142.0(3) 9_774 2_765 ?
N23B Cu2B C21 128.2(3) 3_675 2_765 ?
N22B Cu2B C21 46.2(4) . 2_765 ?
Cu2 Cu2B O22 49.0(2) . 3_665 ?
O21 Cu2B O22 70.4(9) 9_774 3_665 ?
O21B Cu2B O22 90.8(4) 2_765 3_665 ?
O24 Cu2B O22 161.1(3) 7_554 3_665 ?
O24B Cu2B O22 145.2(2) 9_774 3_665 ?
N23B Cu2B O22 78.4(3) 3_675 3_665 ?
N22B Cu2B O22 4.3(3) . 3_665 ?
C21 Cu2B O22 49.9(3) 2_765 3_665 ?
C14 O101 Nd1 116.9(3) . . ?
C13 O102 Nd1 105.2(3) . . ?
C103 O103 Nd1 144.1(10) . . ?
C21 O201 Nd2 111.7(5) 3_565 . ?
C22 O202 Nd2 113.7(5) 8_654 . ?
C203 O203 Nd2 126.9(8) 8_654 . ?
C301 O301 Nd3 126.0(8) 7_444 . ?
C12 O302 Nd3 140.5(7) 7_444 . ?
C11 O303 Nd3 117.3(5) 8_644 . ?
C401 O401 Nd4 127.4(9) 2_655 . ?
C23 O402 Nd4 115.2(5) 2_655 . ?
C24 O403 Nd4 126.5(5) 3_565 . ?
N11B O11 C6B 90.9(9) . . ?
N11B O11 C11 76.5(7) . . ?
C6B O11 C11 159.4(9) . . ?
N11B O11 C5B 139.5(8) . . ?
C6B O11 C5B 49.8(7) . . ?
C11 O11 C5B 143.8(8) . . ?
N11B O11 Cu1 22.7(6) . . ?
C6B O11 Cu1 70.0(7) . . ?
C11 O11 Cu1 94.5(5) . . ?
C5B O11 Cu1 119.7(5) . . ?
O12B O12 C12 163.1(15) . . ?
O12B O12 Cu1B 73.2(8) . . ?
C12 O12 Cu1B 112.0(8) . . ?
O12B O12 Cu1 96.0(8) . . ?
C12 O12 Cu1 89.8(7) . . ?
Cu1B O12 Cu1 22.85(10) . . ?
O13B O13 Cu1B 148.2(7) 3_775 . ?
O13B O13 C13 65.7(5) 3_775 . ?
Cu1B O13 C13 122.5(8) . . ?
O13B O13 N14B 124.4(5) 3_775 3_665 ?
Cu1B O13 N14B 77.1(5) . 3_665 ?
C13 O13 N14B 60.1(4) . 3_665 ?
O13B O13 Cu1 167.8(8) 3_775 . ?
Cu1B O13 Cu1 28.3(2) . . ?
C13 O13 Cu1 106.2(6) . . ?
N14B O13 Cu1 50.9(4) 3_665 . ?
N14B O14 C1B 128.5(17) . 7_544 ?
N14B O14 C14 50.8(11) . . ?
C1B O14 C14 138.3(9) 7_544 . ?
N14B O14 Cu1 57.3(11) . 2_655 ?
C1B O14 Cu1 89.2(10) 7_544 2_655 ?
C14 O14 Cu1 108.0(7) . 2_655 ?
O11 N11B Cu1 138.6(10) . . ?
O11 N11B C11 65.2(7) . . ?
Cu1 N11B C11 141.8(9) . . ?
O11 N11B C6B 49.6(6) . . ?
Cu1 N11B C6B 91.0(7) . . ?
C11 N11B C6B 113.0(9) . . ?
O11 N11B Cu1B 163.1(10) . . ?
Cu1 N11B Cu1B 26.5(3) . . ?
C11 N11B Cu1B 122.0(6) . . ?
C6B N11B Cu1B 117.5(7) . . ?
O12 O12B Cu1B 77.2(9) . . ?
O12 O12B C12 8.6(8) . . ?
Cu1B O12B C12 80.3(7) . . ?
O13 O13B C13 69.0(4) 2_755 2_755 ?
O13 O13B Cu1B 15.9(4) 2_755 2_755 ?
C13 O13B Cu1B 75.8(3) 2_755 2_755 ?
O14 N14B C14 104.3(14) . . ?
O14 N14B C1B 28.2(10) . 7_544 ?
C14 N14B C1B 118.9(6) . 7_544 ?
O14 N14B Cu1 101.0(13) . 2_655 ?
C14 N14B Cu1 154.5(6) . 2_655 ?
C1B N14B Cu1 85.5(4) 7_544 2_655 ?
O14 N14B C13 143.7(14) . 2_655 ?
C14 N14B C13 41.0(4) . 2_655 ?
C1B N14B C13 157.3(5) 7_544 2_655 ?
Cu1 N14B C13 113.6(5) 2_655 2_655 ?
O14 N14B O13 144.6(10) . 2_655 ?
C14 N14B O13 90.1(5) . 2_655 ?
C1B N14B O13 150.3(6) 7_544 2_655 ?
Cu1 N14B O13 66.9(4) 2_655 2_655 ?
C13 N14B O13 52.1(4) 2_655 2_655 ?
O14 N14B Cu1B 130.0(13) . 2_655 ?
C14 N14B Cu1B 123.3(5) . 2_655 ?
C1B N14B Cu1B 117.1(5) 7_544 2_655 ?
Cu1 N14B Cu1B 31.7(2) 2_655 2_655 ?
C13 N14B Cu1B 82.4(3) 2_655 2_655 ?
O13 N14B Cu1B 36.6(3) 2_655 2_655 ?
O21B O21 C21 64.4(15) 6_665 6_665 ?
O21B O21 Cu2B 76.5(16) 6_665 5_755 ?
C21 O21 Cu2B 95.7(18) 6_665 5_755 ?
O21B O21 Cu2 101.7(20) 6_665 5_755 ?
C21 O21 Cu2 94.2(16) 6_665 5_755 ?
Cu2B O21 Cu2 28.9(6) 5_755 5_755 ?
N22B O22 C8B 106.0(13) 2_655 9_554 ?
N22B O22 C22 82.0(13) 2_655 7_444 ?
C8B O22 C22 163.7(8) 9_554 7_444 ?
N22B O22 Cu2 38.0(11) 2_655 2_655 ?
C8B O22 Cu2 68.0(3) 9_554 2_655 ?
C22 O22 Cu2 119.0(5) 7_444 2_655 ?
N22B O22 Cu2B 15.5(11) 2_655 2_655 ?
C8B O22 Cu2B 91.3(3) 9_554 2_655 ?
C22 O22 Cu2B 94.8(4) 7_444 2_655 ?
Cu2 O22 Cu2B 24.20(11) 2_655 2_655 ?
N23B O23 C23 95.1(8) . . ?
N23B O23 C7B 77.5(7) . 3_675 ?
C23 O23 C7B 154.7(10) . 3_675 ?
N23B O23 Cu2 16.9(5) . 2_765 ?
C23 O23 Cu2 111.3(7) . 2_765 ?
C7B O23 Cu2 65.0(6) 3_675 2_765 ?
O24B O24 C24 74.6(6) 3_775 5_655 ?
O24B O24 Cu2B 88.0(7) 3_775 4_445 ?
C24 O24 Cu2B 115.2(6) 5_655 4_445 ?
O24B O24 Cu2 81.4(6) 3_775 4_445 ?
C24 O24 Cu2 91.4(5) 5_655 4_445 ?
Cu2B O24 Cu2 23.79(13) 4_445 4_445 ?
O21 O21B C21 67.9(12) 8_644 . ?
O21 O21B Cu2B 59.9(15) 8_644 3_675 ?
C21 O21B Cu2B 89.7(6) . 3_675 ?
O22 N22B C22 74.5(13) 3_665 9_664 ?
O22 N22B C8B 52.8(11) 3_665 8_654 ?
C22 N22B C8B 125.5(6) 9_664 8_654 ?
O22 N22B Cu2 129.6(14) 3_665 . ?
C22 N22B Cu2 153.6(7) 9_664 . ?
C8B N22B Cu2 76.8(4) 8_654 . ?
O22 N22B C21 116.6(14) 3_665 2_765 ?
C22 N22B C21 42.2(5) 9_664 2_765 ?
C8B N22B C21 165.2(6) 8_654 2_765 ?
Cu2 N22B C21 113.2(6) . 2_765 ?
O22 N22B Cu2B 160.2(14) 3_665 . ?
C22 N22B Cu2B 121.4(6) 9_664 . ?
C8B N22B Cu2B 108.4(5) 8_654 . ?
Cu2 N22B Cu2B 32.7(2) . . ?
C21 N22B Cu2B 80.5(5) 2_765 . ?
O23 N23B Cu2 148.6(8) . 2_765 ?
O23 N23B C7B 64.5(6) . 3_675 ?
Cu2 N23B C7B 90.7(5) 2_765 3_675 ?
O23 N23B C23 49.2(6) . . ?
Cu2 N23B C23 159.4(6) 2_765 . ?
C7B N23B C23 109.8(7) 3_675 . ?
O23 N23B Cu2B 165.1(10) . 2_765 ?
Cu2 N23B Cu2B 26.6(2) 2_765 2_765 ?
C7B N23B Cu2B 117.2(5) 3_675 2_765 ?
C23 N23B Cu2B 132.9(5) . 2_765 ?
O24 O24B C24 73.2(6) 2_755 6_665 ?
O24 O24B Cu2B 68.8(6) 2_755 5_755 ?
C24 O24B Cu2B 107.3(4) 6_665 5_755 ?
O24 O24B Cu2 80.3(5) 2_755 5_755 ?
C24 O24B Cu2 90.8(4) 6_665 5_755 ?
Cu2B O24B Cu2 24.92(8) 5_755 5_755 ?
O303 C11 O11 104.9(7) 6_665 . ?
O303 C11 N11B 142.3(8) 6_665 . ?
O11 C11 N11B 38.3(5) . . ?
O303 C11 C12 129.1(6) 6_665 . ?
O11 C11 C12 125.2(8) . . ?
N11B C11 C12 86.9(7) . . ?
O303 C11 Cu1 156.3(5) 6_665 . ?
O11 C11 Cu1 51.6(4) . . ?
N11B C11 Cu1 16.4(4) . . ?
C12 C11 Cu1 74.5(5) . . ?
O12 C12 O302 140.7(12) . 4 ?
O12 C12 C11 130.1(9) . . ?
O302 C12 C11 86.9(8) 4 . ?
O12 C12 O12B 8.3(8) . . ?
O302 C12 O12B 138.8(9) 4 . ?
C11 C12 O12B 134.1(7) . . ?
O12 C12 Cu1B 45.9(6) . . ?
O302 C12 Cu1B 172.2(9) 4 . ?
C11 C12 Cu1B 85.6(4) . . ?
O12B C12 Cu1B 48.6(4) . . ?
C14 C13 O13B 144.5(7) 3_665 3_775 ?
C14 C13 O13 112.3(7) 3_665 . ?
O13B C13 O13 45.3(4) 3_775 . ?
C14 C13 O102 118.5(6) 3_665 . ?
O13B C13 O102 73.6(4) 3_775 . ?
O13 C13 O102 118.9(6) . . ?
C14 C13 N14B 49.0(5) 3_665 3_665 ?
O13B C13 N14B 112.0(4) 3_775 3_665 ?
O13 C13 N14B 67.7(5) . 3_665 ?
O102 C13 N14B 165.3(5) . 3_665 ?
C14 C13 Cu1B 101.9(6) 3_665 . ?
O13B C13 Cu1B 66.5(2) 3_775 . ?
O13 C13 Cu1B 24.5(4) . . ?
O102 C13 Cu1B 138.0(3) . . ?
N14B C13 Cu1B 53.0(3) 3_665 . ?
C13 C14 N14B 90.1(6) 2_655 . ?
C13 C14 O101 128.3(6) 2_655 . ?
N14B C14 O101 141.7(6) . . ?
C13 C14 O14 114.4(7) 2_655 . ?
N14B C14 O14 24.9(6) . . ?
O101 C14 O14 117.1(6) . . ?
C22 C21 O201 115.2(9) 8_654 2_665 ?
C22 C21 O21B 151.3(9) 8_654 . ?
O201 C21 O21B 92.2(7) 2_665 . ?
C22 C21 O21 115.0(14) 8_654 8_644 ?
O201 C21 O21 123.0(14) 2_665 8_644 ?
O21B C21 O21 47.7(11) . 8_644 ?
C22 C21 N22B 49.9(6) 8_654 3_675 ?
O201 C21 N22B 164.8(9) 2_665 3_675 ?
O21B C21 N22B 102.2(7) . 3_675 ?
O21 C21 N22B 71.3(13) 8_644 3_675 ?
C22 C21 Cu2B 102.1(7) 8_654 3_675 ?
O201 C21 Cu2B 140.0(7) 2_665 3_675 ?
O21B C21 Cu2B 49.3(4) . 3_675 ?
O21 C21 Cu2B 42.1(12) 8_644 3_675 ?
N22B C21 Cu2B 53.3(4) 3_675 3_675 ?
C21 C22 O22 111.5(7) 6_565 4 ?
C21 C22 N22B 88.0(7) 6_565 5_655 ?
O22 C22 N22B 23.6(4) 4 5_655 ?
C21 C22 O202 133.1(9) 6_565 6_565 ?
O22 C22 O202 114.1(6) 4 6_565 ?
N22B C22 O202 137.4(8) 5_655 6_565 ?
O402 C23 O23 118.4(9) 3_665 . ?
O402 C23 N23B 153.9(8) 3_665 . ?
O23 C23 N23B 35.8(5) . . ?
O402 C23 C24 120.8(7) 3_665 3_675 ?
O23 C23 C24 110.7(9) . 3_675 ?
N23B C23 C24 79.1(6) . 3_675 ?
O403 C24 O24 129.8(8) 2_665 9_664 ?
O403 C24 O24B 126.7(7) 2_665 8_644 ?
O24 C24 O24B 32.2(3) 9_664 8_644 ?
O403 C24 C23 101.0(6) 2_665 2_765 ?
O24 C24 C23 128.5(7) 9_664 2_765 ?
O24B C24 C23 123.7(6) 8_644 2_765 ?
O14 C1B N14B 23.3(9) 4_455 4_455 ?
O14 C1B C2B 106.6(10) 4_455 4_455 ?
N14B C1B C2B 122.1(6) 4_455 4_455 ?
O14 C1B C6B 120.4(9) 4_455 5 ?
N14B C1B C6B 111.5(5) 4_455 5 ?
C2B C1B C6B 125.7(7) 4_455 5 ?
O14 C1B Cu1 66.4(9) 4_455 5 ?
N14B C1B Cu1 51.6(3) 4_455 5 ?
C2B C1B Cu1 173.0(5) 4_455 5 ?
C6B C1B Cu1 60.2(4) 5 5 ?
C1B C2B C3B 117.5(11) 7_544 . ?
C4B C3B C2B 103.9(11) 2_655 . ?
C3B C4B C5B 134.0(13) 3_665 . ?
C6B C5B C4B 117.2(11) . . ?
C6B C5B O11 37.0(5) . . ?
C4B C5B O11 154.1(11) . . ?
O11 C6B C5B 93.2(9) . . ?
O11 C6B N11B 39.4(6) . . ?
C5B C6B N11B 131.8(9) . . ?
O11 C6B C1B 147.7(10) . 9_554 ?
C5B C6B C1B 117.7(7) . 9_554 ?
N11B C6B C1B 108.4(8) . 9_554 ?
O11 C6B Cu1 75.6(6) . . ?
C5B C6B Cu1 168.7(8) . . ?
N11B C6B Cu1 36.9(5) . . ?
C1B C6B Cu1 73.1(5) 9_554 . ?
C8B C7B C12B 128.9(11) 7_554 . ?
C8B C7B O23 138.2(10) 7_554 2_765 ?
C12B C7B O23 92.6(8) . 2_765 ?
C8B C7B N23B 101.0(8) 7_554 2_765 ?
C12B C7B N23B 127.4(9) . 2_765 ?
O23 C7B N23B 38.0(5) 2_765 2_765 ?
C8B C7B Cu2 65.4(5) 7_554 3_675 ?
C12B C7B Cu2 162.6(8) . 3_675 ?
O23 C7B Cu2 72.9(6) 2_765 3_675 ?
N23B C7B Cu2 36.1(4) 2_765 3_675 ?
O22 C8B C7B 145.8(6) 5 4_445 ?
O22 C8B N22B 21.2(4) 5 6_565 ?
C7B C8B N22B 126.5(6) 4_445 6_565 ?
O22 C8B C9B 95.2(5) 5 5 ?
C7B C8B C9B 111.1(7) 4_445 5 ?
N22B C8B C9B 116.2(6) 6_565 5 ?
O22 C8B Cu2 75.6(3) 5 6_565 ?
C7B C8B Cu2 74.3(5) 4_445 6_565 ?
N22B C8B Cu2 54.3(4) 6_565 6_565 ?
C9B C8B Cu2 166.4(5) 5 6_565 ?
C8B C9B C10B 127.6(8) 9_554 . ?
C11B C10B C9B 93.3(10) . . ?
C10B C11B C12B 143.5(13) . 3_565 ?
C7B C12B C11B 111.2(9) . 2_665 ?
O103 C103 N103 146.2(14) . . ?
O203 C203 N203 139.2(13) 6_565 . ?
O301 C301 N301 108.0(10) 4 3_775 ?
O401 C401 N401 140.6(14) 3_665 2_765 ?
O401 C401 C54 97.7(11) 3_665 2_765 ?
N401 C401 C54 49.9(5) 2_765 2_765 ?
C51 N103 C103 133.7(8) . . ?
C51 N103 C51B 98.8(4) . . ?
C103 N103 C51B 116.4(7) . . ?
C52B N203 C203 130.9(15) 2_765 . ?
C52B N203 C52 101.8(12) 2_765 3_775 ?
C203 N203 C52 109.7(7) . 3_775 ?
C53B N301 C301 159.6(5) . 2_755 ?
C53B N301 C53 87.5(8) . 2_755 ?
C301 N301 C53 111.5(9) 2_755 2_755 ?
C401 N401 C54 83.9(7) 3_675 . ?
C401 N401 C54B 140.7(8) 3_675 . ?
C54 N401 C54B 99.7(4) . . ?
N401 C54 C401 46.3(5) . 3_675 ?
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 O101 2.319(5) 3_665 ?
Nd1 O101 2.319(5) 2_655 ?
Nd1 O101 2.319(5) . ?
Nd1 O103 2.499(5) 3_665 ?
Nd1 O103 2.499(5) 2_655 ?
Nd1 O103 2.499(5) . ?
Nd1 O102 2.554(4) 3_665 ?
Nd1 O102 2.554(4) . ?
Nd1 O102 2.554(4) 2_655 ?
Nd2 O203 2.387(5) 2_665 ?
Nd2 O203 2.387(5) . ?
Nd2 O203 2.387(5) 3_565 ?
Nd2 O202 2.458(5) 2_665 ?
Nd2 O202 2.458(5) . ?
Nd2 O202 2.458(5) 3_565 ?
Nd2 O201 2.661(5) 3_565 ?
Nd2 O201 2.661(5) . ?
Nd2 O201 2.661(5) 2_665 ?
Nd3 O301 2.451(9) 2_655 ?
Nd3 O301 2.451(9) 3_665 ?
Nd3 O301 2.451(9) . ?
Nd3 O303 2.551(6) . ?
Nd3 O303 2.551(6) 3_665 ?
Nd3 O303 2.551(6) 2_655 ?
Nd3 O302 2.565(5) 2_655 ?
Nd3 O302 2.565(5) 3_665 ?
Nd3 O302 2.565(5) . ?
Nd4 O402 2.452(4) 2 ?
Nd4 O402 2.452(4) . ?
Nd4 O402 2.452(4) 3 ?
Nd4 O403 2.483(5) 2 ?
Nd4 O403 2.483(5) . ?
Nd4 O403 2.483(5) 3 ?
Nd4 O401 2.582(8) 3 ?
Nd4 O401 2.582(8) 2 ?
Nd4 O401 2.582(8) . ?
Cu1 Cu1B 1.018(2) . ?
Cu1 N11B 1.105(11) . ?
Cu1 N14B 1.595(8) 3_665 ?
Cu1 C6B 1.840(11) . ?
Cu1 O14 1.861(13) 3_665 ?
Cu1 O13 1.892(10) . ?
Cu1 O11 1.897(7) . ?
Cu1 C1B 2.0294(15) 9_554 ?
Cu1 C11 2.413(9) . ?
Cu1 O12 2.434(5) . ?
Cu1B O13 1.183(10) . ?
Cu1B O12B 1.829(12) . ?
Cu1B O12 1.864(5) . ?
Cu1B N11B 1.880(11) . ?
Cu1B N14B 1.937(8) 3_665 ?
Cu1B O13B 2.275(2) 3_775 ?
Cu1B C13 2.405(6) . ?
Cu1B C12 2.406(11) . ?
Cu2 Cu2B 1.023(3) . ?
Cu2 N23B 1.125(8) 3_675 ?
Cu2 N22B 1.504(9) . ?
Cu2 C8B 1.803(2) 8_654 ?
Cu2 O22 1.883(6) 3_665 ?
Cu2 C7B 1.908(12) 2_765 ?
Cu2 O23 2.011(9) 3_675 ?
Cu2 O21 2.06(3) 9_774 ?
Cu2 O24 2.349(7) 7_554 ?
Cu2 O24B 2.357(2) 9_774 ?
Cu2B O21 1.57(3) 9_774 ?
Cu2B O21B 1.761(8) 2_765 ?
Cu2B O24 1.763(8) 7_554 ?
Cu2B O24B 1.891(2) 9_774 ?
Cu2B N23B 1.896(8) 3_675 ?
Cu2B N22B 1.888(9) . ?
Cu2B C21 2.324(9) 2_765 ?
Cu2B O22 2.389(6) 3_665 ?
O101 C14 1.376(8) . ?
O102 C13 1.620(9) . ?
O103 C103 0.797(10) . ?
O201 C21 1.355(12) 3_565 ?
O202 C22 1.326(8) 8_654 ?
O203 C203 1.19(2) 8_654 ?
O301 C301 1.32(2) 7_444 ?
O302 C12 1.309(12) 7_444 ?
O303 C11 1.203(11) 8_644 ?
O401 C401 1.139(15) 2_655 ?
O402 C23 1.112(11) 2_655 ?
O403 C24 1.220(8) 3_565 ?
O11 N11B 0.922(12) . ?
O11 C6B 1.106(9) . ?
O11 C11 1.350(8) . ?
O11 C5B 1.835(13) . ?
O12 O12B 0.94(2) . ?
O12 C12 0.98(2) . ?
O13 O13B 1.182(10) 3_775 ?
O13 C13 1.552(9) . ?
O13 N14B 1.820(10) 3_665 ?
O14 N14B 0.700(13) . ?
O14 C1B 0.837(9) 7_544 ?
O14 C14 1.609(13) . ?
O14 Cu1 1.861(13) 2_655 ?
N11B C11 1.447(12) . ?
N11B C6B 1.452(12) . ?
O12B C12 1.90(2) . ?
O13B O13 1.182(10) 2_755 ?
O13B C13 1.515(6) 2_755 ?
O13B Cu1B 2.275(2) 2_755 ?
N14B C14 1.287(10) . ?
N14B C1B 1.386(6) 7_544 ?
N14B Cu1 1.595(8) 2_655 ?
N14B C13 1.705(10) 2_655 ?
N14B O13 1.820(10) 2_655 ?
N14B Cu1B 1.937(8) 2_655 ?
O21 O21B 1.25(3) 6_665 ?
O21 C21 1.57(3) 6_665 ?
O21 Cu2B 1.57(3) 5_755 ?
O21 Cu2 2.06(3) 5_755 ?
O22 N22B 0.525(9) 2_655 ?
O22 C8B 1.155(8) 9_554 ?
O22 C22 1.265(11) 7_444 ?
O22 Cu2 1.883(6) 2_655 ?
O22 Cu2B 2.389(6) 2_655 ?
O23 N23B 0.964(11) . ?
O23 C23 1.248(10) . ?
O23 C7B 1.411(13) 3_675 ?
O23 Cu2 2.011(9) 2_765 ?
O24 O24B 0.747(7) 3_775 ?
O24 C24 1.340(10) 5_655 ?
O24 Cu2B 1.763(8) 4_445 ?
O24 Cu2 2.349(7) 4_445 ?
O21B O21 1.25(3) 8_644 ?
O21B C21 1.525(14) . ?
O21B Cu2B 1.761(8) 3_675 ?
N22B O22 0.525(9) 3_665 ?
N22B C22 1.300(11) 9_664 ?
N22B C8B 1.394(7) 8_654 ?
N22B C21 1.699(12) 2_765 ?
N23B Cu2 1.125(8) 2_765 ?
N23B C7B 1.527(13) 3_675 ?
N23B C23 1.643(12) . ?
N23B Cu2B 1.896(8) 2_765 ?
O24B O24 0.747(7) 2_755 ?
O24B C24 1.349(6) 6_665 ?
O24B Cu2B 1.891(2) 5_755 ?
O24B Cu2 2.357(2) 5_755 ?
C11 O303 1.203(11) 6_665 ?
C11 C12 1.84(2) . ?
C12 O302 1.309(12) 4 ?
C13 C14 1.118(8) 3_665 ?
C13 O13B 1.515(6) 3_775 ?
C13 N14B 1.705(10) 3_665 ?
C14 C13 1.118(8) 2_655 ?
C21 C22 1.141(13) 8_654 ?
C21 O201 1.355(12) 2_665 ?
C21 O21 1.57(3) 8_644 ?
C21 N22B 1.699(12) 3_675 ?
C21 Cu2B 2.324(9) 3_675 ?
C22 C21 1.141(13) 6_565 ?
C22 O22 1.265(11) 4 ?
C22 N22B 1.300(11) 5_655 ?
C22 O202 1.326(8) 6_565 ?
C23 O402 1.112(11) 3_665 ?
C23 C24 1.817(13) 3_675 ?
C24 O403 1.220(8) 2_665 ?
C24 O24 1.340(10) 9_664 ?
C24 O24B 1.350(6) 8_644 ?
C24 C23 1.817(13) 2_765 ?
C1B O14 0.837(10) 4_455 ?
C1B N14B 1.386(7) 4_455 ?
C1B C2B 1.55(2) 4_455 ?
C1B C6B 1.546(10) 5 ?
C1B Cu1 2.0295(15) 5 ?
C2B C1B 1.553(15) 7_544 ?
C2B C3B 1.78(2) . ?
C3B C4B 1.49(2) 2_655 ?
C4B C3B 1.49(2) 3_665 ?
C4B C5B 1.566(15) . ?
C5B C6B 1.40(2) . ?
C6B C1B 1.546(10) 9_554 ?
C7B C8B 1.283(10) 7_554 ?
C7B C12B 1.39(2) . ?
C7B O23 1.411(13) 2_765 ?
C7B N23B 1.527(13) 2_765 ?
C7B Cu2 1.908(12) 3_675 ?
C8B O22 1.155(8) 5 ?
C8B C7B 1.283(11) 4_445 ?
C8B N22B 1.394(7) 6_565 ?
C8B C9B 1.585(8) 5 ?
C8B Cu2 1.803(2) 6_565 ?
C9B C8B 1.585(8) 9_554 ?
C9B C10B 1.74(2) . ?
C10B C11B 1.40(2) . ?
C11B C12B 1.456(15) 3_565 ?
C12B C11B 1.456(15) 2_665 ?
C103 N103 1.577(13) . ?
C203 O203 1.19(2) 6_565 ?
C203 N203 1.56(2) . ?
C301 O301 1.32(2) 4 ?
C301 N301 1.54(2) 3_775 ?
C401 O401 1.139(15) 3_665 ?
C401 N401 1.328(14) 2_765 ?
C401 C54 1.827(15) 2_765 ?
N103 C51 1.335(9) . ?
N103 C51B 1.637(7) . ?
N203 C52B 1.25(2) 2_765 ?
N203 C52 1.694(9) 3_775 ?
N301 C53B 1.5006(1) . ?
N301 C301 1.54(2) 2_755 ?
N301 C53 1.81(2) 2_755 ?
N401 C401 1.328(14) 3_675 ?
N401 C54 1.4051(1) . ?
N401 C54B 1.67(2) . ?
C52 N203 1.694(9) 2_755 ?
C52B N203 1.25(2) 3_675 ?
C53 N301 1.81(2) 3_775 ?
C54 C401 1.827(15) 3_675 ?
