#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:15:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179319 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/16/4321697.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_4321697
loop_
_publ_author_name
'Jean-Pierre Costes'
'Françoise Dahan'
'Arnaud Dupuis'
_publ_contact_author
;
       Dr Jean-Pierre Costes
       Laboratoire de Chimie de Coordination du CNRS
       205 Route de Narbonne
       31077 Toulouse Cedex 4
       France
;
_publ_contact_author_email       costes@lcctoul.lcc-toulouse.fr
_publ_contact_author_fax         '(33) 0561553003'
_publ_contact_author_phone       '(33) 0561333152'
_publ_section_title
;
 Is Ferromagnetism an Intrinsic Property of the CuII/GdIII Couple? 2.
 Structures and Magnetic Properties of Novel Trinuclear Complexes with
 μ-Phenolato-μ-oximato (Cu-Ln-Cu) Cores (Ln = La, Ce, Gd)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5994
_journal_page_last               6000
_journal_paper_doi               10.1021/ic000666u
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C30 H38 Ce Cu2 N9 O13'
_chemical_formula_weight         999.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.67(2)
_cell_angle_beta                 110.482(13)
_cell_angle_gamma                92.350(19)
_cell_formula_units_Z            2
_cell_length_a                   11.2255(18)
_cell_length_b                   16.927(3)
_cell_length_c                   11.0096(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.9
_cell_measurement_theta_min      12.9
_cell_volume                     1828.8(6)
_computing_cell_refinement       CAD4-EXPRESS
_computing_data_collection       CAD4-EXPRESS
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω-2θ
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7181
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        -1.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.453
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.7038
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0553P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                6034
_reflns_number_total             7181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000666u_2.cif
_cod_data_source_block           (3Ce)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0553P)^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^)+(0.0553P)^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        1828.7(5)
_cod_database_code               4321697
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce Ce 0.229875(15) 0.254635(10) 0.517670(18) 0.03071(7) Uani 1 d . . .
Cu1 Cu 0.01351(3) 0.10845(2) 0.55419(4) 0.02974(9) Uani 1 d . . .
O1 O 0.01937(19) 0.14324(14) 0.4082(2) 0.0336(5) Uani 1 d . . .
C1 C -0.0847(3) 0.1354(2) 0.2979(3) 0.0337(6) Uani 1 d . . .
C2 C -0.0668(3) 0.1503(3) 0.1856(4) 0.0451(8) Uani 1 d . . .
H2 H 0.0162 0.1656 0.1916 0.050 Uiso 1 calc R . .
C3 C -0.1709(4) 0.1424(3) 0.0683(4) 0.0547(10) Uani 1 d . . .
H3 H -0.1572 0.1533 -0.0038 0.060 Uiso 1 calc R . .
C4 C -0.2961(4) 0.1186(3) 0.0537(4) 0.0556(10) Uani 1 d . . .
H4 H -0.3651 0.1105 -0.0289 0.061 Uiso 1 calc R . .
C5 C -0.3167(3) 0.1072(2) 0.1617(4) 0.0431(8) Uani 1 d . . .
H5 H -0.4010 0.0937 0.1535 0.047 Uiso 1 calc R . .
C6 C -0.2142(3) 0.1151(2) 0.2858(3) 0.0337(6) Uani 1 d . . .
C7 C -0.2489(3) 0.1062(2) 0.3964(3) 0.0356(7) Uani 1 d . . .
H7 H -0.3356 0.1025 0.3838 0.039 Uiso 1 calc R . .
N1 N -0.1691(2) 0.10329(16) 0.5096(3) 0.0321(5) Uani 1 d . . .
C8 C -0.2057(3) 0.1032(2) 0.6279(3) 0.0349(7) Uani 1 d . . .
C9 C -0.1133(3) 0.0536(2) 0.7034(4) 0.0378(7) Uani 1 d . . .
H9A H -0.1084 0.0692 0.7980 0.042 Uiso 1 calc R . .
H9B H -0.1456 -0.0066 0.6565 0.042 Uiso 1 calc R . .
C10 C -0.1820(4) 0.1960(2) 0.7221(4) 0.0498(9) Uani 1 d . . .
H10A H -0.0941 0.2210 0.7488 0.055 Uiso 1 calc R . .
H10B H -0.1981 0.1992 0.8035 0.055 Uiso 1 calc R . .
H10C H -0.2390 0.2261 0.6730 0.055 Uiso 1 calc R . .
C11 C -0.3444(3) 0.0612(3) 0.5831(5) 0.0521(9) Uani 1 d . . .
H11A H -0.3568 0.0032 0.5244 0.057 Uiso 1 calc R . .
H11B H -0.4024 0.0904 0.5330 0.057 Uiso 1 calc R . .
H11C H -0.3615 0.0636 0.6637 0.057 Uiso 1 calc R . .
N2 N 0.0140(3) 0.07297(18) 0.7041(3) 0.0363(6) Uani 1 d . . .
C12 C 0.1251(3) 0.0825(2) 0.7990(3) 0.0371(7) Uani 1 d . . .
C13 C 0.2343(3) 0.1018(2) 0.7614(3) 0.0377(7) Uani 1 d . . .
C14 C 0.1482(4) 0.0801(3) 0.9400(4) 0.0524(9) Uani 1 d . . .
H14A H 0.0670 0.0666 0.9459 0.058 Uiso 1 calc R . .
H14B H 0.1926 0.1344 1.0092 0.058 Uiso 1 calc R . .
H14C H 0.1999 0.0378 0.9554 0.058 Uiso 1 calc R . .
C15 C 0.3743(4) 0.1130(3) 0.8522(4) 0.0549(10) Uani 1 d . . .
H15A H 0.4271 0.1253 0.8060 0.060 Uiso 1 calc R . .
H15B H 0.3916 0.0619 0.8702 0.060 Uiso 1 calc R . .
H15C H 0.3937 0.1590 0.9383 0.060 Uiso 1 calc R . .
N3 N 0.2004(2) 0.11325(16) 0.6445(3) 0.0325(5) Uani 1 d . . .
O3 O 0.2870(2) 0.13544(15) 0.6003(2) 0.0379(5) Uani 1 d . . .
Cu2 Cu 0.35131(4) 0.46028(2) 0.53756(4) 0.03564(10) Uani 1 d . . .
O2 O 0.4226(2) 0.37855(13) 0.6166(2) 0.0334(5) Uani 1 d . . .
C16 C 0.5156(3) 0.39973(19) 0.7426(3) 0.0319(6) Uani 1 d . . .
C17 C 0.5701(3) 0.3350(2) 0.7841(4) 0.0389(7) Uani 1 d . . .
H17 H 0.5433 0.2794 0.7218 0.043 Uiso 1 calc R . .
C18 C 0.6623(4) 0.3514(2) 0.9146(4) 0.0438(8) Uani 1 d . . .
H18 H 0.6961 0.3069 0.9393 0.048 Uiso 1 calc R . .
C19 C 0.7052(4) 0.4334(2) 1.0096(4) 0.0462(8) Uani 1 d . . .
H19 H 0.7669 0.4444 1.0981 0.051 Uiso 1 calc R . .
C20 C 0.6552(4) 0.4984(2) 0.9712(4) 0.0460(8) Uani 1 d . . .
H20 H 0.6836 0.5535 1.0351 0.051 Uiso 1 calc R . .
C21 C 0.5624(3) 0.4839(2) 0.8380(4) 0.0365(7) Uani 1 d . . .
C22 C 0.5200(3) 0.5586(2) 0.8110(4) 0.0414(8) Uani 1 d . . .
H22 H 0.5527 0.6101 0.8847 0.046 Uiso 1 calc R . .
N4 N 0.4430(3) 0.56024(17) 0.6967(3) 0.0371(6) Uani 1 d . . .
C23 C 0.3985(3) 0.6404(2) 0.6808(4) 0.0411(8) Uani 1 d . . .
C24 C 0.3527(4) 0.6272(2) 0.5256(4) 0.0510(9) Uani 1 d . . .
H24A H 0.2916 0.6643 0.5034 0.056 Uiso 1 calc R . .
H24B H 0.4256 0.6406 0.5034 0.056 Uiso 1 calc R . .
C25 C 0.2847(4) 0.6507(2) 0.7262(4) 0.0495(9) Uani 1 d . . .
H25A H 0.2192 0.6011 0.6721 0.054 Uiso 1 calc R . .
H25B H 0.2500 0.6994 0.7123 0.054 Uiso 1 calc R . .
H25C H 0.3133 0.6579 0.8227 0.054 Uiso 1 calc R . .
C26 C 0.5058(4) 0.7175(2) 0.7638(5) 0.0584(11) Uani 1 d . . .
H26A H 0.5758 0.7089 0.7327 0.064 Uiso 1 calc R . .
H26B H 0.5361 0.7252 0.8606 0.064 Uiso 1 calc R . .
H26C H 0.4731 0.7668 0.7504 0.064 Uiso 1 calc R . .
N5 N 0.2916(3) 0.53928(19) 0.4451(3) 0.0437(7) Uani 1 d . . .
C27 C 0.2043(4) 0.5081(3) 0.3237(4) 0.0457(9) Uani 1 d . . .
C28 C 0.1660(3) 0.4147(3) 0.2710(4) 0.0435(8) Uani 1 d . . .
C29 C 0.1422(4) 0.5577(3) 0.2355(5) 0.0629(12) Uani 1 d . . .
H29A H 0.1780 0.6168 0.2851 0.069 Uiso 1 calc R . .
H29B H 0.0509 0.5495 0.2136 0.069 Uiso 1 calc R . .
H29C H 0.1578 0.5389 0.1513 0.069 Uiso 1 calc R . .
C30 C 0.0574(4) 0.3641(3) 0.1372(4) 0.0643(12) Uani 1 d . . .
H30A H 0.0514 0.3052 0.1254 0.071 Uiso 1 calc R . .
H30B H 0.0733 0.3724 0.0615 0.071 Uiso 1 calc R . .
H30C H -0.0221 0.3824 0.1389 0.071 Uiso 1 calc R . .
N6 N 0.2339(3) 0.38014(19) 0.3558(3) 0.0389(6) Uani 1 d . . .
O4 O 0.2099(2) 0.29661(15) 0.3228(3) 0.0434(5) Uani 1 d . . .
O5 O 0.1039(2) 0.26572(16) 0.6871(3) 0.0463(6) Uani 1 d . . .
O6 O 0.3094(3) 0.30444(17) 0.7958(3) 0.0496(6) Uani 1 d . . .
N7 N 0.2024(3) 0.28786(19) 0.8007(3) 0.0472(7) Uani 1 d . . .
O7 O 0.1917(4) 0.2909(2) 0.9088(3) 0.0744(10) Uani 1 d . . .
O8 O 0.2385(2) 0.12880(15) 0.3044(3) 0.0415(5) Uani 1 d . . .
O9 O 0.4250(2) 0.19676(16) 0.4573(3) 0.0427(5) Uani 1 d . . .
N8 N 0.3597(3) 0.13808(17) 0.3433(3) 0.0351(6) Uani 1 d . . .
O10 O 0.4124(3) 0.09286(18) 0.2747(3) 0.0563(7) Uani 1 d . . .
O11 O 0.0189(3) 0.3243(2) 0.4591(4) 0.0615(8) Uani 1 d . . .
O12 O 0.1890(2) 0.40936(16) 0.6192(3) 0.0464(6) Uani 1 d . . .
N9 N 0.0667(3) 0.3952(2) 0.5542(4) 0.0513(8) Uani 1 d . . .
O13 O 0.0022(3) 0.4481(2) 0.5820(4) 0.0821(11) Uani 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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
O4 Ce O3 140.21(8) . . ?
O4 Ce O1 99.74(8) . . ?
O3 Ce O1 73.49(7) . . ?
O4 Ce O2 75.91(8) . . ?
O3 Ce O2 113.39(7) . . ?
O1 Ce O2 172.98(6) . . ?
O4 Ce O12 81.91(9) . . ?
O3 Ce O12 137.48(8) . . ?
O1 Ce O12 112.05(7) . . ?
O2 Ce O12 62.19(7) . . ?
O4 Ce O9 78.79(8) . . ?
O3 Ce O9 69.58(8) . . ?
O1 Ce O9 114.55(7) . . ?
O2 Ce O9 70.34(7) . . ?
O12 Ce O9 131.76(8) . . ?
O4 Ce O8 67.56(8) . . ?
O3 Ce O8 73.37(8) . . ?
O1 Ce O8 70.73(7) . . ?
O2 Ce O8 111.88(7) . . ?
O12 Ce O8 149.15(8) . . ?
O9 Ce O8 47.99(7) . . ?
O4 Ce O11 72.19(9) . . ?
O3 Ce O11 133.79(9) . . ?
O1 Ce O11 67.79(8) . . ?
O2 Ce O11 105.43(8) . . ?
O12 Ce O11 48.01(9) . . ?
O9 Ce O11 150.71(9) . . ?
O8 Ce O11 114.43(9) . . ?
O4 Ce O5 137.04(8) . . ?
O3 Ce O5 77.23(8) . . ?
O1 Ce O5 66.37(7) . . ?
O2 Ce O5 112.98(8) . . ?
O12 Ce O5 68.28(8) . . ?
O9 Ce O5 144.16(8) . . ?
O8 Ce O5 133.16(8) . . ?
O11 Ce O5 64.91(9) . . ?
O4 Ce O6 146.20(8) . . ?
O3 Ce O6 68.36(8) . . ?
O1 Ce O6 107.92(8) . . ?
O2 Ce O6 74.50(8) . . ?
O12 Ce O6 70.06(9) . . ?
O9 Ce O6 105.87(8) . . ?
O8 Ce O6 140.00(8) . . ?
O11 Ce O6 100.47(10) . . ?
O5 Ce O6 47.23(8) . . ?
O4 Ce Cu2 54.20(6) . . ?
O3 Ce Cu2 144.53(5) . . ?
O1 Ce Cu2 141.95(5) . . ?
O2 Ce Cu2 31.14(5) . . ?
O12 Ce Cu2 44.60(5) . . ?
O9 Ce Cu2 89.21(6) . . ?
O8 Ce Cu2 113.55(6) . . ?
O11 Ce Cu2 77.12(7) . . ?
O5 Ce Cu2 111.64(6) . . ?
O6 Ce Cu2 92.09(6) . . ?
O4 Ce Cu1 130.20(6) . . ?
O3 Ce Cu1 53.56(5) . . ?
O1 Ce Cu1 30.54(5) . . ?
O2 Ce Cu1 152.93(5) . . ?
O12 Ce Cu1 109.36(6) . . ?
O9 Ce Cu1 116.91(6) . . ?
O8 Ce Cu1 88.25(6) . . ?
O11 Ce Cu1 80.54(7) . . ?
O5 Ce Cu1 44.92(6) . . ?
O6 Ce Cu1 78.45(6) . . ?
Cu2 Ce Cu1 153.704(13) . . ?
O1 Cu1 N1 96.94(10) . . ?
O1 Cu1 N2 177.97(10) . . ?
N1 Cu1 N2 85.09(11) . . ?
O1 Cu1 N3 96.95(10) . . ?
N1 Cu1 N3 165.56(11) . . ?
N2 Cu1 N3 81.04(11) . . ?
O1 Cu1 O5 79.52(9) . . ?
N1 Cu1 O5 103.20(10) . . ?
N2 Cu1 O5 100.18(11) . . ?
N3 Cu1 O5 75.51(10) . . ?
O1 Cu1 Ce 44.11(7) . . ?
N1 Cu1 Ce 128.01(8) . . ?
N2 Cu1 Ce 134.41(9) . . ?
N3 Cu1 Ce 61.85(8) . . ?
O5 Cu1 Ce 47.80(6) . . ?
C1 O1 Cu1 122.7(2) . . ?
C1 O1 Ce 127.4(2) . . ?
Cu1 O1 Ce 105.35(9) . . ?
O1 C1 C2 117.8(3) . . ?
O1 C1 C6 124.4(3) . . ?
C2 C1 C6 117.7(3) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 122.0(4) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C7 116.6(3) . . ?
C1 C6 C7 124.4(3) . . ?
N1 C7 C6 124.6(3) . . ?
N1 C7 H7 117.7 . . ?
C6 C7 H7 117.7 . . ?
C7 N1 C8 123.3(3) . . ?
C7 N1 Cu1 124.0(2) . . ?
C8 N1 Cu1 112.49(19) . . ?
N1 C8 C11 113.8(3) . . ?
N1 C8 C10 106.2(3) . . ?
C11 C8 C10 111.1(3) . . ?
N1 C8 C9 106.0(2) . . ?
C11 C8 C9 109.0(3) . . ?
C10 C8 C9 110.6(3) . . ?
N2 C9 C8 109.5(3) . . ?
N2 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
N2 C9 H9B 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 N2 C9 129.5(3) . . ?
C12 N2 Cu1 115.4(2) . . ?
C9 N2 Cu1 114.1(2) . . ?
N2 C12 C13 113.9(3) . . ?
N2 C12 C14 125.1(3) . . ?
C13 C12 C14 120.9(3) . . ?
N3 C13 C12 114.2(3) . . ?
N3 C13 C15 121.1(3) . . ?
C12 C13 C15 124.6(3) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 N3 O3 121.4(3) . . ?
C13 N3 Cu1 113.9(2) . . ?
O3 N3 Cu1 124.27(19) . . ?
N3 O3 Ce 110.16(16) . . ?
O2 Cu2 N4 97.63(10) . . ?
O2 Cu2 N5 173.34(11) . . ?
N4 Cu2 N5 84.48(13) . . ?
O2 Cu2 N6 97.56(11) . . ?
N4 Cu2 N6 164.69(11) . . ?
N5 Cu2 N6 80.64(13) . . ?
O2 Cu2 O12 73.43(9) . . ?
N4 Cu2 O12 99.55(10) . . ?
N5 Cu2 O12 112.54(11) . . ?
N6 Cu2 O12 83.03(10) . . ?
O2 Cu2 Ce 44.55(6) . . ?
N4 Cu2 Ce 130.09(8) . . ?
N5 Cu2 Ce 137.34(10) . . ?
N6 Cu2 Ce 62.01(8) . . ?
O12 Cu2 Ce 46.90(10) . . ?
C16 O2 Cu2 123.19(19) . . ?
C16 O2 Ce 123.04(18) . . ?
Cu2 O2 Ce 104.31(9) . . ?
O2 C16 C17 118.4(3) . . ?
O2 C16 C21 124.0(3) . . ?
C17 C16 C21 117.6(3) . . ?
C18 C17 C16 121.8(3) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 119.0(3) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 121.8(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 119.1(3) . . ?
C20 C21 C22 115.8(3) . . ?
C16 C21 C22 125.0(3) . . ?
N4 C22 C21 126.1(3) . . ?
N4 C22 H22 117.0 . . ?
C21 C22 H22 117.0 . . ?
C22 N4 C23 122.2(3) . . ?
C22 N4 Cu2 123.5(2) . . ?
C23 N4 Cu2 113.6(2) . . ?
N4 C23 C26 112.5(3) . . ?
N4 C23 C25 106.8(3) . . ?
C26 C23 C25 111.7(3) . . ?
N4 C23 C24 107.0(3) . . ?
C26 C23 C24 109.2(3) . . ?
C25 C23 C24 109.6(3) . . ?
N5 C24 C23 108.7(3) . . ?
N5 C24 H24A 110.0 . . ?
C23 C24 H24A 110.0 . . ?
N5 C24 H24B 110.0 . . ?
C23 C24 H24B 110.0 . . ?
H24A C24 H24B 108.3 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 N5 C24 128.8(3) . . ?
C27 N5 Cu2 116.3(3) . . ?
C24 N5 Cu2 115.0(2) . . ?
N5 C27 C28 114.6(3) . . ?
N5 C27 C29 125.1(4) . . ?
C28 C27 C29 120.3(4) . . ?
N6 C28 C27 113.0(3) . . ?
N6 C28 C30 122.2(4) . . ?
C27 C28 C30 124.7(3) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 N6 O4 119.8(3) . . ?
C28 N6 Cu2 114.9(3) . . ?
O4 N6 Cu2 124.7(2) . . ?
N6 O4 Ce 113.67(19) . . ?
N7 O5 Cu1 118.7(2) . . ?
N7 O5 Ce 97.60(19) . . ?
Cu1 O5 Ce 87.27(8) . . ?
N7 O6 Ce 97.5(2) . . ?
O7 N7 O6 121.8(3) . . ?
O7 N7 O5 121.0(3) . . ?
O6 N7 O5 117.2(3) . . ?
N8 O8 Ce 97.24(18) . . ?
N8 O9 Ce 97.69(17) . . ?
O10 N8 O8 121.9(3) . . ?
O10 N8 O9 121.0(3) . . ?
O8 N8 O9 117.1(3) . . ?
N9 O11 Ce 96.9(2) . . ?
N9 O12 Cu2 124.9(2) . . ?
N9 O12 Ce 97.7(2) . . ?
Cu2 O12 Ce 88.50(9) . . ?
O13 N9 O11 122.5(4) . . ?
O13 N9 O12 121.2(4) . . ?
O11 N9 O12 116.3(3) . . ?
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
Ce O4 2.410(2) . ?
Ce O3 2.486(2) . ?
Ce O1 2.603(2) . ?
Ce O2 2.604(2) . ?
Ce O12 2.627(3) . ?
Ce O9 2.642(2) . ?
Ce O8 2.652(3) . ?
Ce O11 2.657(3) . ?
Ce O5 2.675(3) . ?
Ce O6 2.694(3) . ?
Ce Cu2 3.5967(4) . ?
Ce Cu1 3.6070(5) . ?
Cu1 O1 1.901(2) . ?
Cu1 N1 1.924(3) . ?
Cu1 N2 1.927(3) . ?
Cu1 N3 1.968(3) . ?
Cu1 O5 2.550(3) . ?
O1 C1 1.322(4) . ?
C1 C2 1.414(5) . ?
C1 C6 1.430(4) . ?
C2 C3 1.368(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.357(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.406(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.449(5) . ?
C7 N1 1.273(4) . ?
C7 H7 0.9300 . ?
N1 C8 1.498(4) . ?
C8 C11 1.523(5) . ?
C8 C10 1.531(5) . ?
C8 C9 1.545(4) . ?
C9 N2 1.449(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
N2 C12 1.280(4) . ?
C12 C13 1.479(5) . ?
C12 C14 1.496(5) . ?
C13 N3 1.288(4) . ?
C13 C15 1.504(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
N3 O3 1.320(3) . ?
Cu2 O2 1.919(2) . ?
Cu2 N4 1.921(3) . ?
Cu2 N5 1.934(3) . ?
Cu2 N6 1.962(3) . ?
Cu2 O12 2.526(2) . ?
O2 C16 1.335(4) . ?
C16 C17 1.402(4) . ?
C16 C21 1.415(5) . ?
C17 C18 1.376(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.405(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.451(5) . ?
C22 N4 1.263(5) . ?
C22 H22 0.9300 . ?
N4 C23 1.506(4) . ?
C23 C26 1.525(5) . ?
C23 C25 1.523(5) . ?
C23 C24 1.538(5) . ?
C24 N5 1.455(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
N5 C27 1.270(5) . ?
C27 C28 1.484(6) . ?
C27 C29 1.494(5) . ?
C28 N6 1.297(4) . ?
C28 C30 1.496(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N6 O4 1.332(4) . ?
O5 N7 1.275(4) . ?
O6 N7 1.246(4) . ?
N7 O7 1.223(4) . ?
O8 N8 1.261(3) . ?
O9 N8 1.263(4) . ?
N8 O10 1.219(4) . ?
O11 N9 1.255(5) . ?
O12 N9 1.277(4) . ?
N9 O13 1.206(4) . ?
