#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:33:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180342 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/11/7201131.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_7201131
loop_
_publ_author_name
'Li, Zhao-Yang'
'Wang, Ning'
'Dai, Jing-Wei'
'Yue, Shan-Tang'
'Liu, Ying-Liang'
_publ_section_title
;
 A series of novel 2D heterometallic 3d--4f heptanuclear complexes
 based on the linkages of Ln2(ina)6 chains and [Cu(CN)] chains
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              2003
_journal_paper_doi               10.1039/b905398k
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C83 H64 Cu10 N23 Nd4 O32'
_chemical_formula_sum            'C83 H64 Cu10 N23 Nd4 O32'
_chemical_formula_weight         3108.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.761(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.6646(17)
_cell_length_b                   9.5625(9)
_cell_length_c                   30.623(3)
_cell_measurement_reflns_used    4762
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      2.40
_cell_volume                     4926.2(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX-II (Bruker, 2004)'
_computing_data_reduction        'Apex2 (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL-XP (Bruker, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            24238
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    4.266
_exptl_absorpt_correction_T_max  0.3084
_exptl_absorpt_correction_T_min  0.2494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3018.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.727
_refine_diff_density_min         -1.868
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         8664
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0430
_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)+(0.0373P)²+22.9901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                6621
_reflns_number_total             8664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905398k.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7201131
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C28 C 0.3067(4) 0.6171(8) 0.0741(3) 0.0351(10) Uani 1 1 d U . .
H28 H 0.2899 0.7065 0.0787 0.042 Uiso 1 1 calc R . .
C29 C 0.3783(4) 0.6022(8) 0.0641(2) 0.0345(9) Uani 1 1 d U . .
H29 H 0.4090 0.6802 0.0630 0.041 Uiso 1 1 calc R . .
C25 C 0.4029(4) 0.4706(8) 0.0560(3) 0.0334(8) Uani 1 1 d U . .
C26 C 0.3544(4) 0.3574(8) 0.0573(2) 0.0332(9) Uani 1 1 d U . .
H26 H 0.3681 0.2675 0.0509 0.040 Uiso 1 1 calc R . .
C27 C 0.2853(4) 0.3817(8) 0.0681(2) 0.0333(10) Uani 1 1 d U . .
H27 H 0.2533 0.3054 0.0692 0.040 Uiso 1 1 calc R . .
C24 C 0.4849(4) 0.4477(8) 0.0521(3) 0.0327(9) Uani 1 1 d U . .
C3 C 1.1266(4) 0.3523(8) 0.0994(3) 0.0371(19) Uani 1 1 d . . .
C23 C 0.7705(5) 0.4074(9) 0.1665(3) 0.0463(11) Uani 1 1 d U . .
C30 C 0.5410(4) 0.4370(8) 0.1607(3) 0.0347(10) Uani 1 1 d U . .
C5 C 1.2029(4) 0.7406(7) 0.2205(3) 0.0279(17) Uani 1 1 d . . .
C36 C 0.3224(4) 0.0527(8) 0.1560(3) 0.0327(10) Uani 1 1 d U . .
H36 H 0.2900 0.1304 0.1544 0.039 Uiso 1 1 calc R . .
C40 C 0.3583(4) -0.1680(8) 0.1804(3) 0.0335(10) Uani 1 1 d U . .
H40 H 0.3506 -0.2480 0.1958 0.040 Uiso 1 1 calc R . .
C19 C 0.9071(4) 0.2991(9) 0.1965(3) 0.0489(11) Uani 1 1 d U . .
H19 H 0.8839 0.2121 0.1972 0.059 Uiso 1 1 calc R . .
C18 C 0.9883(4) 0.3100(9) 0.2074(3) 0.0494(12) Uani 1 1 d U . .
H18 H 1.0182 0.2286 0.2153 0.059 Uiso 1 1 calc R . .
C20 C 0.8603(5) 0.4147(9) 0.1847(3) 0.0483(10) Uani 1 1 d U . .
C32 C 0.5093(4) 0.2558(8) 0.2114(3) 0.0375(9) Uani 1 1 d U . .
H32 H 0.5527 0.2033 0.2098 0.045 Uiso 1 1 calc R . .
C31 C 0.4896(4) 0.3771(8) 0.1872(3) 0.0359(8) Uani 1 1 d U . .
C35 C 0.4208(4) 0.4443(8) 0.1879(3) 0.0367(9) Uani 1 1 d U . .
H35 H 0.4039 0.5242 0.1703 0.044 Uiso 1 1 calc R . .
C34 C 0.3777(4) 0.3932(8) 0.2146(3) 0.0376(10) Uani 1 1 d U . .
H34 H 0.3312 0.4393 0.2144 0.045 Uiso 1 1 calc R . .
C33 C 0.4635(4) 0.2118(8) 0.2387(3) 0.0387(10) Uani 1 1 d U . .
H33 H 0.4784 0.1311 0.2562 0.046 Uiso 1 1 calc R . .
C12 C 0.7277(5) 0.4433(9) 0.0566(3) 0.0431(10) Uani 1 1 d U . .
C13 C 0.8004(5) 0.4606(9) 0.0408(3) 0.0439(9) Uani 1 1 d U . .
C17 C 0.8381(5) 0.5880(9) 0.0443(3) 0.0461(10) Uani 1 1 d U . .
H17 H 0.8181 0.6659 0.0552 0.055 Uiso 1 1 calc R . .
C22 C 0.9820(5) 0.5417(9) 0.1995(3) 0.0533(12) Uani 1 1 d U . .
H22 H 1.0071 0.6281 0.2017 0.064 Uiso 1 1 calc R . .
C21 C 0.8991(5) 0.5385(9) 0.1878(3) 0.0516(11) Uani 1 1 d U . .
H21 H 0.8704 0.6216 0.1821 0.062 Uiso 1 1 calc R . .
C14 C 0.8313(5) 0.3521(9) 0.0231(3) 0.0438(10) Uani 1 1 d U . .
H14 H 0.8063 0.2654 0.0192 0.053 Uiso 1 1 calc R . .
C15 C 0.8991(5) 0.3702(9) 0.0110(3) 0.0440(11) Uani 1 1 d U . .
H15 H 0.9198 0.2942 -0.0006 0.053 Uiso 1 1 calc R . .
C6 C 0.9452(5) 0.1055(10) 0.1052(4) 0.0641(14) Uani 1 1 d U . .
H6 H 0.9576 0.1872 0.0924 0.077 Uiso 1 1 calc R . .
C9 C 0.8658(5) 0.0795(10) 0.1004(4) 0.0643(13) Uani 1 1 d U . .
H9 H 0.8269 0.1414 0.0840 0.077 Uiso 1 1 calc R . .
C7 C 0.9824(5) -0.0797(11) 0.1468(4) 0.0711(14) Uani 1 1 d U . .
H7 H 1.0227 -0.1358 0.1651 0.085 Uiso 1 1 calc R . .
C8 C 0.9054(5) -0.1142(11) 0.1438(4) 0.0689(13) Uani 1 1 d U . .
H8 H 0.8952 -0.1932 0.1588 0.083 Uiso 1 1 calc R . .
C10 C 0.8454(5) -0.0346(10) 0.1193(4) 0.0646(13) Uani 1 1 d U . .
C37 C 0.3815(4) 0.0595(8) 0.1350(3) 0.0322(9) Uani 1 1 d U . .
H37 H 0.3873 0.1394 0.1190 0.039 Uiso 1 1 calc R . .
C39 C 0.4197(4) -0.1687(8) 0.1612(3) 0.0329(9) Uani 1 1 d U . .
H39 H 0.4523 -0.2466 0.1640 0.039 Uiso 1 1 calc R . .
C11 C 0.7600(5) -0.0709(10) 0.1124(4) 0.0626(14) Uani 1 1 d U . .
C38 C 0.4314(4) -0.0519(7) 0.1379(3) 0.0318(8) Uani 1 1 d U . .
C41 C 0.4987(4) -0.0483(8) 0.1168(3) 0.0312(9) Uani 1 1 d U . .
C2 C 1.1438(5) -0.2725(8) 0.1010(3) 0.0338(18) Uani 1 1 d . . .
C4 C 1.1863(4) 0.1191(9) 0.2151(2) 0.0326(17) Uani 1 1 d . . .
C16 C 0.9061(5) 0.5982(10) 0.0311(3) 0.0477(11) Uani 1 1 d U . .
H16 H 0.9317 0.6842 0.0337 0.057 Uiso 1 1 calc R . .
C1 C 1.3087(6) -0.0033(11) 0.0211(3) 0.056(2) Uani 1 1 d U . .
Cu2 Cu 1.15696(6) 0.53681(10) 0.09702(4) 0.0448(3) Uani 1 1 d . . .
Cu3 Cu 1.11080(6) 0.03753(10) 0.11189(4) 0.0470(3) Uani 1 1 d . . .
Cu1 Cu 1.15062(5) 0.43497(10) 0.21805(4) 0.0401(3) Uani 1 1 d . . .
Cu5 Cu 0.21623(5) -0.06630(9) 0.20816(3) 0.0356(2) Uani 1 1 d . . .
Cu4 Cu 1.14392(7) 0.01232(16) 0.03062(5) 0.0792(4) Uani 1 1 d . . .
N10 N 0.2614(4) 0.5082(7) 0.0772(2) 0.0387(16) Uani 1 1 d . . .
N12 N 0.3099(3) -0.0610(6) 0.1784(2) 0.0307(14) Uani 1 1 d . . .
N7 N 1.0264(4) 0.4278(7) 0.2075(3) 0.0482(19) Uani 1 1 d . . .
N9 N 1.0029(4) 0.0245(7) 0.1263(3) 0.0495(19) Uani 1 1 d . . .
N11 N 0.3992(4) 0.2807(8) 0.2407(2) 0.0476(18) Uani 1 1 d . . .
N8 N 0.9362(4) 0.4909(9) 0.0151(2) 0.052(2) Uani 1 1 d . . .
N6 N 1.1876(4) 0.6266(10) 0.2218(3) 0.060(2) Uani 1 1 d . . .
N3 N 1.1375(4) -0.1572(10) 0.1046(3) 0.065(2) Uani 1 1 d . . .
N5 N 1.1751(3) 0.2374(7) 0.2201(2) 0.0405(16) Uani 1 1 d . . .
N4 N 1.1212(4) 0.2345(9) 0.1017(2) 0.053(2) Uani 1 1 d . . .
N2 N 1.0337(4) 0.0053(11) 0.0072(3) 0.060(2) Uani 0.50 1 d P . .
C2' C 1.0337(4) 0.0053(11) 0.0072(3) 0.060(2) Uani 0.50 1 d P . .
N1 N 1.2474(6) 0.0079(12) 0.0263(3) 0.098(3) Uani 1 1 d . . .
Nd1 Nd 0.62092(2) 0.20076(4) 0.094748(13) 0.02291(11) Uani 1 1 d . . .
Nd2 Nd 0.63202(2) -0.33390(4) 0.116374(13) 0.02327(11) Uani 1 1 d . . .
O9 O 0.5032(3) 0.3260(5) 0.04287(16) 0.0313(11) Uani 1 1 d . . .
O10 O 0.5302(3) 0.5504(5) 0.05928(16) 0.0353(12) Uani 1 1 d . . .
O3 O 0.7048(3) 0.5504(7) 0.0716(2) 0.0607(18) Uani 1 1 d . . .
O1 O 0.7412(3) 0.2907(5) 0.15183(18) 0.0373(12) Uani 1 1 d . . .
O11 O 0.5473(3) 0.5660(5) 0.15987(17) 0.0338(12) Uani 1 1 d . . .
O12 O 0.5747(3) 0.3530(5) 0.14092(16) 0.0355(12) Uani 1 1 d . . .
O2 O 0.7334(3) 0.5184(6) 0.16664(19) 0.0416(13) Uani 1 1 d . . .
O4 O 0.6974(3) 0.3255(6) 0.0532(2) 0.0512(16) Uani 1 1 d . . .
O6 O 0.7474(3) -0.1872(6) 0.12638(19) 0.0440(14) Uani 1 1 d . . .
O5 O 0.7080(3) 0.0153(5) 0.09281(18) 0.0388(13) Uani 1 1 d . . .
O7 O 0.5396(3) -0.1541(5) 0.11994(18) 0.0385(13) Uani 1 1 d . . .
O8 O 0.5088(3) 0.0638(5) 0.09757(18) 0.0351(12) Uani 1 1 d . . .
O2W O 0.5791(3) 0.0959(6) 0.01525(18) 0.0460(14) Uani 1 1 d . . .
H3W H 0.6157 0.0924 0.0046 0.069 Uiso 1 1 d R . .
H4W H 0.5398 0.1125 -0.0062 0.069 Uiso 1 1 d R . .
O1W O 0.6570(3) 0.0768(5) 0.17500(17) 0.0403(13) Uani 1 1 d . . .
H2W H 0.6999 0.1137 0.1869 0.060 Uiso 1 1 d R . .
H1W H 0.6654 -0.0068 0.1782 0.060 Uiso 1 1 d R . .
O4W O 0.5971(3) -0.2086(6) 0.04008(17) 0.0506(16) Uani 1 1 d . . .
H7W H 0.5760 -0.2467 0.0156 0.076 Uiso 1 1 d R . .
H8W H 0.6142 -0.1348 0.0332 0.076 Uiso 1 1 d R . .
O3W O 0.6767(3) -0.2219(5) 0.19510(16) 0.0355(12) Uani 1 1 d . . .
H5W H 0.7183 -0.2635 0.2076 0.053 Uiso 1 1 d R . .
H6W H 0.6520 -0.2276 0.2139 0.053 Uiso 1 1 d 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'
Cu Cu 0.3201 1.2651 '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 -0.1943 3.0179 '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'
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
N10 C28 C29 122.6(7) . . ?
N10 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C25 C29 C28 119.3(7) . . ?
C25 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C25 C26 118.4(7) . . ?
C29 C25 C24 120.8(7) . . ?
C26 C25 C24 120.4(7) . . ?
C27 C26 C25 118.3(7) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
N10 C27 C26 124.1(7) . . ?
N10 C27 H27 117.9 . . ?
C26 C27 H27 117.9 . . ?
O10 C24 O9 125.0(7) . . ?
O10 C24 C25 116.9(7) . . ?
O9 C24 C25 118.0(6) . . ?
N4 C3 Cu2 168.3(7) . . ?
O2 C23 O1 126.7(7) . . ?
O2 C23 C20 116.8(7) . . ?
O1 C23 C20 116.4(7) . . ?
O11 C30 O12 124.6(7) . . ?
O11 C30 C31 117.5(7) . . ?
O12 C30 C31 117.9(7) . . ?
N6 C5 Cu5 170.4(8) . 1_665 ?
N12 C36 C37 122.8(7) . . ?
N12 C36 H36 118.6 . . ?
C37 C36 H36 118.6 . . ?
N12 C40 C39 124.3(7) . . ?
N12 C40 H40 117.8 . . ?
C39 C40 H40 117.8 . . ?
C20 C19 C18 120.5(8) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
N7 C18 C19 124.2(8) . . ?
N7 C18 H18 117.9 . . ?
C19 C18 H18 117.9 . . ?
C21 C20 C19 116.0(7) . . ?
C21 C20 C23 121.1(7) . . ?
C19 C20 C23 122.9(7) . . ?
C31 C32 C33 119.0(7) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C32 C31 C35 117.8(7) . . ?
C32 C31 C30 121.5(7) . . ?
C35 C31 C30 120.7(7) . . ?
C34 C35 C31 119.9(7) . . ?
C34 C35 H35 120.1 . . ?
C31 C35 H35 120.1 . . ?
N11 C34 C35 122.8(7) . . ?
N11 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
N11 C33 C32 122.5(7) . . ?
N11 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
O4 C12 O3 126.9(7) . . ?
O4 C12 C13 117.4(7) . . ?
O3 C12 C13 115.7(8) . . ?
C14 C13 C17 117.6(7) . . ?
C14 C13 C12 121.8(8) . . ?
C17 C13 C12 120.6(7) . . ?
C13 C17 C16 118.8(8) . . ?
C13 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
N7 C22 C21 123.1(8) . . ?
N7 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
C20 C21 C22 120.3(8) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C13 C14 C15 120.2(8) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
N8 C15 C14 122.4(8) . . ?
N8 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N9 C6 C9 124.5(8) . . ?
N9 C6 H6 117.7 . . ?
C9 C6 H6 117.7 . . ?
C10 C9 C6 119.9(8) . . ?
C10 C9 H9 120.1 . . ?
C6 C9 H9 120.1 . . ?
N9 C7 C8 124.9(9) . . ?
N9 C7 H7 117.5 . . ?
C8 C7 H7 117.5 . . ?
C10 C8 C7 120.1(9) . . ?
C10 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C10 C9 115.8(8) . . ?
C8 C10 C11 122.7(8) . . ?
C9 C10 C11 121.4(8) . . ?
C38 C37 C36 119.8(7) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C38 C39 C40 118.6(7) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
O6 C11 O5 125.3(8) . . ?
O6 C11 C10 116.1(8) . . ?
O5 C11 C10 118.6(8) . . ?
C37 C38 C39 118.0(6) . . ?
C37 C38 C41 121.9(6) . . ?
C39 C38 C41 120.1(6) . . ?
O7 C41 O8 124.9(6) . . ?
O7 C41 C38 117.8(6) . . ?
O8 C41 C38 117.3(6) . . ?
N3 C2 Cu2 177.9(9) . 1_545 ?
N5 C4 Cu5 173.7(6) . 1_655 ?
N8 C16 C17 122.7(8) . . ?
N8 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C2 Cu2 C3 153.4(3) 1_565 . ?
C2 Cu2 N10 106.5(3) 1_565 1_655 ?
C3 Cu2 N10 100.1(3) . 1_655 ?
N4 Cu3 N3 151.1(3) . . ?
N4 Cu3 N9 103.4(3) . . ?
N3 Cu3 N9 103.6(3) . . ?
N4 Cu3 Cu4 83.2(2) . . ?
N3 Cu3 Cu4 71.6(2) . . ?
N9 Cu3 Cu4 130.5(2) . . ?
N5 Cu1 N6 148.6(3) . . ?
N5 Cu1 N7 100.6(3) . . ?
N6 Cu1 N7 110.8(3) . . ?
C4 Cu5 C5 146.3(3) 1_455 1_445 ?
C4 Cu5 N12 108.0(3) 1_455 . ?
C5 Cu5 N12 105.5(3) 1_445 . ?
N2 Cu4 N1 154.3(4) . . ?
N2 Cu4 Cu3 82.3(3) . . ?
N1 Cu4 Cu3 123.4(3) . . ?
C28 N10 C27 117.2(6) . . ?
C28 N10 Cu2 120.7(5) . 1_455 ?
C27 N10 Cu2 122.1(5) . 1_455 ?
C40 N12 C36 116.5(6) . . ?
C40 N12 Cu5 122.7(5) . . ?
C36 N12 Cu5 120.8(5) . . ?
C18 N7 C22 115.6(7) . . ?
C18 N7 Cu1 122.3(5) . . ?
C22 N7 Cu1 122.0(5) . . ?
C6 N9 C7 114.4(7) . . ?
C6 N9 Cu3 119.6(6) . . ?
C7 N9 Cu3 124.1(6) . . ?
C34 N11 C33 117.7(7) . . ?
C15 N8 C16 118.3(7) . . ?
C5 N6 Cu1 173.4(8) . . ?
C2 N3 Cu3 171.2(8) . . ?
C4 N5 Cu1 171.1(7) . . ?
C3 N4 Cu3 174.0(7) . . ?
C2' N2 N2 0.0(14) 3_755 3_755 ?
C2' N2 Cu4 177.0(13) 3_755 . ?
N2 N2 Cu4 177.0(13) 3_755 . ?
C1 N1 Cu4 174.6(9) . . ?
O12 Nd1 O5 146.28(18) . . ?
O12 Nd1 O8 82.75(17) . . ?
O5 Nd1 O8 98.19(17) . . ?
O12 Nd1 O4 111.3(2) . . ?
O5 Nd1 O4 83.41(19) . . ?
O8 Nd1 O4 152.06(19) . . ?
O12 Nd1 O1 74.84(17) . . ?
O5 Nd1 O1 81.48(17) . . ?
O8 Nd1 O1 135.21(17) . . ?
O4 Nd1 O1 72.71(18) . . ?
O12 Nd1 O9 73.20(16) . . ?
O5 Nd1 O9 139.91(17) . . ?
O8 Nd1 O9 75.44(16) . . ?
O4 Nd1 O9 85.40(17) . . ?
O1 Nd1 O9 130.89(16) . . ?
O12 Nd1 O2W 140.82(17) . . ?
O5 Nd1 O2W 71.26(18) . . ?
O8 Nd1 O2W 79.41(17) . . ?
O4 Nd1 O2W 74.69(19) . . ?
O1 Nd1 O2W 139.38(16) . . ?
O9 Nd1 O2W 68.67(17) . . ?
O12 Nd1 O1W 75.24(17) . . ?
O5 Nd1 O1W 73.17(17) . . ?
O8 Nd1 O1W 71.76(16) . . ?
O4 Nd1 O1W 134.12(17) . . ?
O1 Nd1 O1W 65.30(16) . . ?
O9 Nd1 O1W 136.65(15) . . ?
O2W Nd1 O1W 129.72(17) . . ?
O10 Nd2 O7 89.67(18) 1_545 . ?
O10 Nd2 O3 77.46(19) 1_545 1_545 ?
O7 Nd2 O3 147.4(2) . 1_545 ?
O10 Nd2 O6 141.93(18) 1_545 . ?
O7 Nd2 O6 97.90(18) . . ?
O3 Nd2 O6 76.3(2) 1_545 . ?
O10 Nd2 O2 116.38(18) 1_545 1_545 ?
O7 Nd2 O2 140.33(18) . 1_545 ?
O3 Nd2 O2 71.1(2) 1_545 1_545 ?
O6 Nd2 O2 80.02(18) . 1_545 ?
O10 Nd2 O11 76.64(17) 1_545 1_545 ?
O7 Nd2 O11 73.82(16) . 1_545 ?
O3 Nd2 O11 129.88(19) 1_545 1_545 ?
O6 Nd2 O11 141.29(18) . 1_545 ?
O2 Nd2 O11 83.35(17) 1_545 1_545 ?
O10 Nd2 O4W 67.82(17) 1_545 . ?
O7 Nd2 O4W 74.00(18) . . ?
O3 Nd2 O4W 73.4(2) 1_545 . ?
O6 Nd2 O4W 78.51(18) . . ?
O2 Nd2 O4W 141.88(19) 1_545 . ?
O11 Nd2 O4W 131.45(18) 1_545 . ?
O10 Nd2 O3W 147.85(16) 1_545 . ?
O7 Nd2 O3W 70.86(17) . . ?
O3 Nd2 O3W 131.93(18) 1_545 . ?
O6 Nd2 O3W 68.15(17) . . ?
O2 Nd2 O3W 71.75(17) 1_545 . ?
O11 Nd2 O3W 73.50(16) 1_545 . ?
O4W Nd2 O3W 126.59(17) . . ?
C24 O9 Nd1 121.3(4) . . ?
C24 O10 Nd2 143.5(5) . 1_565 ?
C12 O3 Nd2 151.6(6) . 1_565 ?
C23 O1 Nd1 137.6(5) . . ?
C30 O11 Nd2 117.8(4) . 1_565 ?
C30 O12 Nd1 171.5(5) . . ?
C23 O2 Nd2 141.2(6) . 1_565 ?
C12 O4 Nd1 134.2(5) . . ?
C11 O6 Nd2 135.5(5) . . ?
C11 O5 Nd1 151.3(6) . . ?
C41 O7 Nd2 168.2(5) . . ?
C41 O8 Nd1 135.8(5) . . ?
Nd1 O2W H3W 111.8 . . ?
Nd1 O2W H4W 128.9 . . ?
H3W O2W H4W 105.8 . . ?
Nd1 O1W H2W 98.6 . . ?
Nd1 O1W H1W 122.7 . . ?
H2W O1W H1W 105.1 . . ?
Nd2 O4W H7W 123.6 . . ?
Nd2 O4W H8W 129.7 . . ?
H7W O4W H8W 104.5 . . ?
Nd2 O3W H5W 102.3 . . ?
Nd2 O3W H6W 124.0 . . ?
H5W O3W H6W 103.4 . . ?
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
C28 N10 1.334(9) . ?
C28 C29 1.394(10) . ?
C28 H28 0.9300 . ?
C29 C25 1.378(10) . ?
C29 H29 0.9300 . ?
C25 C26 1.388(10) . ?
C25 C24 1.507(10) . ?
C26 C27 1.378(10) . ?
C26 H26 0.9300 . ?
C27 N10 1.338(9) . ?
C27 H27 0.9300 . ?
C24 O10 1.243(8) . ?
C24 O9 1.262(8) . ?
C3 N4 1.135(10) . ?
C3 Cu2 1.851(8) . ?
C23 O2 1.249(9) . ?
C23 O1 1.254(9) . ?
C23 C20 1.514(10) . ?
C30 O11 1.240(8) . ?
C30 O12 1.259(8) . ?
C30 C31 1.503(10) . ?
C5 N6 1.127(10) . ?
C5 Cu5 1.913(7) 1_665 ?
C36 N12 1.340(9) . ?
C36 C37 1.384(9) . ?
C36 H36 0.9300 . ?
C40 N12 1.323(9) . ?
C40 C39 1.382(9) . ?
C40 H40 0.9300 . ?
C19 C20 1.361(11) . ?
C19 C18 1.375(10) . ?
C19 H19 0.9300 . ?
C18 N7 1.312(10) . ?
C18 H18 0.9300 . ?
C20 C21 1.357(11) . ?
C32 C31 1.364(10) . ?
C32 C33 1.394(10) . ?
C32 H32 0.9300 . ?
C31 C35 1.381(10) . ?
C35 C34 1.366(9) . ?
C35 H35 0.9300 . ?
C34 N11 1.326(10) . ?
C34 H34 0.9300 . ?
C33 N11 1.331(10) . ?
C33 H33 0.9300 . ?
C12 O4 1.239(9) . ?
C12 O3 1.240(9) . ?
C12 C13 1.514(10) . ?
C13 C14 1.360(11) . ?
C13 C17 1.377(11) . ?
C17 C16 1.382(10) . ?
C17 H17 0.9300 . ?
C22 N7 1.321(10) . ?
C22 C21 1.398(11) . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
C14 C15 1.368(10) . ?
C14 H14 0.9300 . ?
C15 N8 1.315(11) . ?
C15 H15 0.9300 . ?
C6 N9 1.286(10) . ?
C6 C9 1.386(11) . ?
C6 H6 0.9300 . ?
C9 C10 1.336(11) . ?
C9 H9 0.9300 . ?
C7 N9 1.287(10) . ?
C7 C8 1.374(11) . ?
C7 H7 0.9300 . ?
C8 C10 1.334(12) . ?
C8 H8 0.9300 . ?
C10 C11 1.498(11) . ?
C37 C38 1.368(9) . ?
C37 H37 0.9300 . ?
C39 C38 1.375(10) . ?
C39 H39 0.9300 . ?
C11 O6 1.237(10) . ?
C11 O5 1.244(9) . ?
C38 C41 1.516(9) . ?
C41 O7 1.230(8) . ?
C41 O8 1.262(8) . ?
C2 N3 1.117(10) . ?
C2 Cu2 1.847(7) 1_545 ?
C4 N5 1.167(10) . ?
C4 Cu5 1.881(8) 1_655 ?
C16 N8 1.317(11) . ?
C16 H16 0.9300 . ?
C1 N1 1.145(12) . ?
Cu2 C2 1.847(7) 1_565 ?
Cu2 N10 2.129(6) 1_655 ?
Cu3 N4 1.927(9) . ?
Cu3 N3 1.951(10) . ?
Cu3 N9 2.087(6) . ?
Cu3 Cu4 2.7355(19) . ?
Cu1 N5 1.934(7) . ?
Cu1 N6 1.937(10) . ?
Cu1 N7 2.119(6) . ?
Cu5 C4 1.881(8) 1_455 ?
Cu5 C5 1.913(7) 1_445 ?
Cu5 N12 2.119(5) . ?
Cu4 N2 1.859(7) . ?
Cu4 N1 1.874(11) . ?
N10 Cu2 2.129(6) 1_455 ?
N2 C2' 1.142(15) 3_755 ?
N2 N2 1.142(15) 3_755 ?
Nd1 O12 2.343(5) . ?
Nd1 O5 2.360(5) . ?
Nd1 O8 2.398(4) . ?
Nd1 O4 2.431(5) . ?
Nd1 O1 2.459(5) . ?
Nd1 O9 2.503(5) . ?
Nd1 O2W 2.526(5) . ?
Nd1 O1W 2.626(5) . ?
Nd2 O10 2.366(5) 1_545 ?
Nd2 O7 2.396(5) . ?
Nd2 O3 2.415(5) 1_545 ?
Nd2 O6 2.415(5) . ?
Nd2 O2 2.427(5) 1_545 ?
Nd2 O11 2.479(4) 1_545 ?
Nd2 O4W 2.529(5) . ?
Nd2 O3W 2.534(5) . ?
O10 Nd2 2.366(5) 1_565 ?
O3 Nd2 2.415(5) 1_565 ?
O11 Nd2 2.479(4) 1_565 ?
O2 Nd2 2.427(5) 1_565 ?
O2W H3W 0.8089 . ?
O2W H4W 0.8139 . ?
O1W H2W 0.8147 . ?
O1W H1W 0.8143 . ?
O4W H7W 0.8144 . ?
O4W H8W 0.8196 . ?
O3W H5W 0.8202 . ?
O3W H6W 0.8224 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2W H4W O4W 0.81 2.50 3.241(8) 152.5 3_655
O1W H2W O1 0.81 2.24 2.747(7) 120.5 .
O1W H1W O3W 0.81 2.11 2.921(7) 170.1 .
O4W H7W O9 0.81 2.05 2.847(7) 165.2 3_655
O4W H8W O2W 0.82 2.31 3.002(8) 142.1 .
O4W H8W O5 0.82 2.51 3.017(7) 121.4 .
O3W H5W N5 0.82 2.43 3.099(8) 139.3 2_745
O3W H5W O2 0.82 2.49 2.909(7) 113.0 1_545
O3W H6W N11 0.82 1.88 2.696(8) 173.0 2_645
