#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:05:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179361 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/58/4325899.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_4325899
loop_
_publ_author_name
'Curtis M. Zaleski'
'Choong-Sun Lim'
'Annabel D. Cutland-Van Noord'
'Jeff W. Kampf'
'Vincent L. Pecoraro'
_publ_section_title
;
 Effects of the Central Lanthanide Ion Crystal Radius on the
 15-MCCuII(N)pheHA-5 Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7707
_journal_page_last               7717
_journal_paper_doi               10.1021/ic200740h
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C45 H76 Ce Cu5 N13 O32'
_chemical_formula_structural
;
Ce1 Cu5 (C9 H10 N2 O2)5 (N1 O3)3 (H2 O1)13
;
_chemical_formula_sum            'C45 H76 Ce Cu5 N13 O32'
_chemical_formula_weight         1769.01
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   15.251(3)
_cell_length_b                   15.251(3)
_cell_length_c                   48.494(19)
_cell_measurement_reflns_used    2043
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      3.40
_cell_volume                     9768(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 1K'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            80928
_diffrn_reflns_theta_full        29.67
_diffrn_reflns_theta_max         29.67
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    2.387
_exptl_absorpt_correction_T_max  0.5155
_exptl_absorpt_correction_T_min  0.3285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  Blessing, R. Acta Cryst. (1995) A51 33-38.
  Sheldrick, G.  SADABS (Version 2.10) Bruker/Siemens area
  detector absorption and other corrections, University of
  Gottingen, Germany 2003.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             5376
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.197
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.034(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         17947
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.251
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0617
_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)+(0.0000P)²+71.0058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                17029
_reflns_number_total             17947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200740h_si_001_03.cif
_cod_data_source_block           Ce-1
_cod_original_cell_volume        9769(5)
_cod_database_code               4325899
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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_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
Ce1 Ce 0.77219(3) 0.69888(3) 0.377373(8) 0.02106(7) Uani 1 1 d . . .
Cu1 Cu 0.98989(6) 0.98777(6) 0.382655(17) 0.01951(15) Uani 1 1 d . . .
Cu2 Cu 1.03983(6) 0.72143(6) 0.360388(19) 0.02357(17) Uani 1 1 d . . .
Cu3 Cu 0.74414(7) 0.42220(7) 0.37800(2) 0.0288(2) Uani 1 1 d . . .
Cu4 Cu 0.52085(7) 0.50532(6) 0.41483(2) 0.0338(2) Uani 1 1 d . . .
Cu5 Cu 0.67541(6) 0.85168(6) 0.422390(19) 0.02470(18) Uani 1 1 d . . .
O1 O 1.1552(3) 0.8598(4) 0.36046(11) 0.0255(10) Uani 1 1 d . A .
O2 O 0.9625(4) 0.7855(4) 0.36965(11) 0.0274(10) Uani 1 1 d . A .
N1 N 1.1291(4) 1.0843(4) 0.36678(12) 0.0201(11) Uani 1 1 d . A .
H1A H 1.1233 1.0981 0.3486 0.024 Uiso 1 1 calc R . .
H1B H 1.1588 1.1443 0.3764 0.024 Uiso 1 1 calc R . .
N2 N 1.0265(4) 0.8897(4) 0.37096(12) 0.0212(11) Uani 1 1 d . A .
C1 C 1.1210(5) 0.9208(5) 0.36627(14) 0.0214(12) Uani 1 1 d . . .
C2 C 1.1923(5) 1.0346(5) 0.36904(14) 0.0211(12) Uani 1 1 d . A .
H2 H 1.2418 1.0581 0.3534 0.025 Uiso 1 1 calc R . .
C3 C 1.2515(5) 1.0649(6) 0.39652(14) 0.0267(15) Uani 1 1 d . . .
H3A H 1.2689 1.0124 0.4014 0.032 Uiso 1 1 calc R A .
H3B H 1.3157 1.1292 0.3937 0.032 Uiso 1 1 calc R . .
C4 C 1.1955(5) 1.0781(6) 0.42061(14) 0.0271(15) Uani 1 1 d . A .
C5 C 1.2211(6) 1.1774(6) 0.42813(16) 0.0345(17) Uani 1 1 d . . .
H5 H 1.2750 1.2337 0.4190 0.041 Uiso 1 1 calc R A .
C6 C 1.1662(7) 1.1929(8) 0.44928(16) 0.0407(19) Uani 1 1 d . A .
H6 H 1.1818 1.2596 0.4541 0.049 Uiso 1 1 calc R . .
C7 C 1.0908(7) 1.1116(8) 0.46262(17) 0.043(2) Uani 1 1 d . . .
H7 H 1.0556 1.1222 0.4772 0.051 Uiso 1 1 calc R A .
C8 C 1.0645(7) 1.0138(8) 0.45536(17) 0.047(2) Uani 1 1 d . A .
H8 H 1.0104 0.9579 0.4646 0.056 Uiso 1 1 calc R . .
C9 C 1.1182(7) 0.9971(7) 0.43430(17) 0.0390(19) Uani 1 1 d . . .
H9 H 1.1012 0.9300 0.4295 0.047 Uiso 1 1 calc R A .
O3 O 0.8705(4) 0.4209(4) 0.37264(12) 0.0302(12) Uani 1 1 d . A .
O4 O 0.8287(4) 0.5673(4) 0.37408(12) 0.0327(12) Uani 1 1 d . A .
N3 N 1.1021(4) 0.6388(4) 0.34756(13) 0.0258(12) Uani 1 1 d . A .
H3C H 1.0965 0.6314 0.3287 0.031 Uiso 1 1 calc R . .
H3D H 1.1698 0.6715 0.3521 0.031 Uiso 1 1 calc R . .
N4 N 0.9256(4) 0.5894(4) 0.36699(13) 0.0259(12) Uani 1 1 d . A .
C10 C 0.9405(5) 0.5117(5) 0.36676(15) 0.0265(14) Uani 1 1 d . . .
C11 C 1.0488(5) 0.5374(5) 0.36106(16) 0.0268(14) Uani 1 1 d . A .
H11 H 1.0478 0.4859 0.3481 0.032 Uiso 1 1 calc R . .
C12 C 1.1019(6) 0.5361(6) 0.38803(18) 0.0331(17) Uani 1 1 d . . .
H12A H 1.0684 0.4662 0.3954 0.040 Uiso 1 1 calc R A .
H12B H 1.1732 0.5566 0.3839 0.040 Uiso 1 1 calc R . .
C13 C 1.0995(5) 0.6057(6) 0.40966(16) 0.0296(15) Uani 1 1 d . A .
C14 C 1.1751(6) 0.7083(6) 0.41068(17) 0.0345(16) Uani 1 1 d . . .
H14 H 1.2303 0.7343 0.3981 0.041 Uiso 1 1 calc R A .
C15 C 1.1682(6) 0.7725(7) 0.43048(16) 0.0385(18) Uani 1 1 d . A .
H15 H 1.2196 0.8417 0.4312 0.046 Uiso 1 1 calc R . .
C16 C 1.0894(7) 0.7375(8) 0.44873(17) 0.042(2) Uani 1 1 d . . .
H16 H 1.0849 0.7823 0.4615 0.050 Uiso 1 1 calc R A .
C17 C 1.0145(6) 0.6336(8) 0.44835(16) 0.040(2) Uani 1 1 d . A .
H17 H 0.9609 0.6077 0.4614 0.048 Uiso 1 1 calc R . .
C18 C 1.0198(6) 0.5697(7) 0.42876(18) 0.0378(19) Uani 1 1 d . . .
H18 H 0.9686 0.5004 0.4283 0.045 Uiso 1 1 calc R A .
O5 O 0.4815(4) 0.3644(4) 0.41312(14) 0.0377(14) Uani 1 1 d . A .
O6 O 0.6371(4) 0.5295(4) 0.39337(13) 0.0338(12) Uani 1 1 d . A .
N5 N 0.6455(6) 0.2737(5) 0.3854(2) 0.051(2) Uani 1 1 d . A .
H5A H 0.6322 0.2380 0.3692 0.061 Uiso 1 1 calc R . .
H5B H 0.6744 0.2490 0.3975 0.061 Uiso 1 1 calc R . .
N6 N 0.6325(4) 0.4363(4) 0.38980(13) 0.0261(12) Uani 1 1 d . A .
C19 C 0.5536(5) 0.3592(5) 0.40011(19) 0.0331(18) Uani 1 1 d . . .
C20 C 0.5482(5) 0.2584(5) 0.39733(17) 0.0293(15) Uani 1 1 d . A .
H20 H 0.4923 0.2159 0.3842 0.035 Uiso 1 1 calc R . .
C21 C 0.5224(6) 0.2057(6) 0.42522(16) 0.0337(16) Uani 1 1 d . . .
H21A H 0.4640 0.2091 0.4328 0.040 Uiso 1 1 calc R A .
H21B H 0.5805 0.2452 0.4377 0.040 Uiso 1 1 calc R . .
C22 C 0.4971(6) 0.0956(6) 0.42631(18) 0.0344(18) Uani 1 1 d . A .
C23 C 0.4968(7) 0.0523(9) 0.4512(2) 0.054(3) Uani 1 1 d . . .
H23 H 0.5186 0.0939 0.4672 0.065 Uiso 1 1 calc R A .
C24 C 0.4661(9) -0.0499(10) 0.4539(3) 0.066(4) Uani 1 1 d . A .
H24 H 0.4665 -0.0774 0.4715 0.079 Uiso 1 1 calc R . .
C25 C 0.4355(7) -0.1095(8) 0.4313(3) 0.066(4) Uani 1 1 d . . .
H25 H 0.4130 -0.1797 0.4331 0.079 Uiso 1 1 calc R A .
C26 C 0.4363(7) -0.0707(7) 0.4054(3) 0.055(3) Uani 1 1 d . A .
H26 H 0.4165 -0.1135 0.3897 0.066 Uiso 1 1 calc R . .
C27 C 0.4666(6) 0.0326(6) 0.40256(19) 0.0369(18) Uani 1 1 d . . .
H27 H 0.4667 0.0598 0.3849 0.044 Uiso 1 1 calc R A .
O7 O 0.5451(3) 0.7671(4) 0.44021(11) 0.0255(10) Uani 1 1 d . A .
O8 O 0.6684(4) 0.7244(3) 0.41335(10) 0.0249(10) Uani 1 1 d . A .
N7 N 0.4087(5) 0.4916(4) 0.43930(16) 0.0338(16) Uani 1 1 d . A .
H7A H 0.3476 0.4425 0.4323 0.041 Uiso 1 1 calc R . .
H7B H 0.4163 0.4714 0.4566 0.041 Uiso 1 1 calc R . .
N8 N 0.5714(4) 0.6468(4) 0.42053(14) 0.0256(12) Uani 1 1 d . A .
C28 C 0.5159(5) 0.6745(5) 0.43448(13) 0.0218(12) Uani 1 1 d . . .
C29 C 0.4090(4) 0.5877(5) 0.44136(14) 0.0209(12) Uani 1 1 d . A .
H29 H 0.3619 0.5873 0.4270 0.025 Uiso 1 1 calc R . .
C30 C 0.3732(5) 0.6052(5) 0.46948(12) 0.0206(12) Uani 1 1 d . . .
H30A H 0.4243 0.6165 0.4837 0.025 Uiso 1 1 calc R A .
H30B H 0.3671 0.6668 0.4685 0.025 Uiso 1 1 calc R . .
C31 C 0.2725(5) 0.5162(5) 0.47771(13) 0.0207(12) Uani 1 1 d . A .
C32 C 0.1849(6) 0.4964(6) 0.46468(16) 0.0344(18) Uani 1 1 d . . .
H32 H 0.1878 0.5407 0.4505 0.041 Uiso 1 1 calc R A .
C33 C 0.0911(6) 0.4128(7) 0.47167(19) 0.043(2) Uani 1 1 d . A .
H33 H 0.0318 0.3995 0.4618 0.052 Uiso 1 1 calc R . .
C34 C 0.0855(6) 0.3501(6) 0.49287(17) 0.0386(18) Uani 1 1 d . . .
H34 H 0.0219 0.2940 0.4980 0.046 Uiso 1 1 calc R A .
C35 C 0.1724(7) 0.3689(6) 0.50673(17) 0.0378(18) Uani 1 1 d . A .
H35 H 0.1693 0.3256 0.5212 0.045 Uiso 1 1 calc R . .
C36 C 0.2644(6) 0.4522(6) 0.49912(15) 0.0312(16) Uani 1 1 d . . .
H36 H 0.3238 0.4657 0.5089 0.037 Uiso 1 1 calc R A .
O9 O 0.9474(3) 1.0790(3) 0.39755(10) 0.0224(9) Uani 1 1 d . A .
O10 O 0.8602(3) 0.8812(3) 0.39532(10) 0.0231(9) Uani 1 1 d . A .
N9 N 0.7009(6) 0.9932(5) 0.4305(2) 0.052(2) Uani 1 1 d . A .
H9A H 0.6531 1.0026 0.4215 0.062 Uiso 1 1 calc R . .
H9B H 0.6941 0.9995 0.4491 0.062 Uiso 1 1 calc R . .
N10 N 0.8090(4) 0.9251(4) 0.40734(12) 0.0196(11) Uani 1 1 d . A .
C37 C 0.8582(5) 1.0243(5) 0.40788(14) 0.0204(12) Uani 1 1 d . . .
C38 C 0.8039(5) 1.0729(5) 0.42153(15) 0.0265(14) Uani 1 1 d . A .
H38 H 0.7955 1.1161 0.4075 0.032 Uiso 1 1 calc R . .
C39 C 0.8656(6) 1.1409(6) 0.44528(15) 0.0306(16) Uani 1 1 d . . .
H39A H 0.8684 1.0984 0.4603 0.037 Uiso 1 1 calc R A .
H39B H 0.9358 1.1865 0.4389 0.037 Uiso 1 1 calc R . .
C40 C 0.8225(6) 1.2043(6) 0.45660(15) 0.0285(15) Uani 1 1 d . A .
C41 C 0.8281(5) 1.2838(5) 0.44106(15) 0.0261(14) Uani 1 1 d . . .
H41 H 0.8581 1.2982 0.4233 0.031 Uiso 1 1 calc R A .
C42 C 0.7886(6) 1.3426(6) 0.45203(18) 0.0350(17) Uani 1 1 d . A .
H42 H 0.7934 1.3977 0.4417 0.042 Uiso 1 1 calc R . .
C43 C 0.7431(7) 1.3209(7) 0.47777(18) 0.041(2) Uani 1 1 d . . .
H43 H 0.7162 1.3604 0.4851 0.049 Uiso 1 1 calc R A .
C44 C 0.7373(10) 1.2423(9) 0.49241(19) 0.058(3) Uani 1 1 d . A .
H44 H 0.7044 1.2258 0.5098 0.070 Uiso 1 1 calc R . .
C45 C 0.7789(9) 1.1853(8) 0.48222(17) 0.053(3) Uani 1 1 d . . .
H45 H 0.7770 1.1328 0.4932 0.064 Uiso 1 1 calc R A .
O1W O 0.8464(4) 0.6907(5) 0.42378(13) 0.0401(13) Uani 1 1 d . A .
O2W O 0.7549(4) 0.6259(4) 0.32898(11) 0.0320(11) Uani 1 1 d . A .
O3W O 0.6018(7) 0.6663(8) 0.35659(15) 0.079(3) Uani 1 1 d . A .
O4W O 0.7598(10) 0.8159(8) 0.3435(3) 0.047(3) Uani 0.50 1 d P A 1
O5W O 0.5998(9) 0.8618(10) 0.37704(18) 0.108(4) Uani 1 1 d . A 1
N11 N 0.8406(9) 0.9213(9) 0.3355(3) 0.026(2) Uani 0.50 1 d P . 2
O11 O 0.9292(4) 1.0000 0.3333 0.0212(12) Uani 1 2 d S . 2
O12 O 0.8254(9) 0.8346(8) 0.3360(2) 0.029(2) Uani 0.50 1 d P . 2
O13 O 0.7648(8) 0.9368(10) 0.3368(3) 0.040(3) Uani 0.50 1 d P . 2
N21 N 0.9457(5) 0.6184(5) 0.29212(15) 0.0360(15) Uani 1 1 d . . .
O21 O 0.9938(5) 0.7018(4) 0.30388(13) 0.0447(15) Uani 1 1 d . A .
O22 O 0.9634(6) 0.5491(5) 0.29804(14) 0.0488(17) Uani 1 1 d . A .
O23 O 0.8799(5) 0.6026(5) 0.27448(13) 0.0462(15) Uani 1 1 d . A .
N31 N 0.7042(14) 0.3323(12) 0.3126(3) 0.055(3) Uiso 0.582(10) 1 d PD A 1
O31 O 0.6912(10) 0.3957(10) 0.3273(3) 0.046(2) Uiso 0.582(10) 1 d PD A 1
O32 O 0.7297(10) 0.2740(10) 0.3237(3) 0.069(3) Uani 0.582(10) 1 d PD A 1
O33 O 0.6867(14) 0.3241(15) 0.2863(4) 0.084(4) Uiso 0.582(10) 1 d PD A 1
N31' N 0.6973(15) 0.3467(14) 0.3129(4) 0.055(3) Uiso 0.418(10) 1 d PD A 2
O31' O 0.7318(13) 0.4241(12) 0.3272(3) 0.046(2) Uiso 0.418(10) 1 d PD A 2
O32' O 0.6111(12) 0.2731(12) 0.3154(5) 0.069(3) Uani 0.418(10) 1 d PD A 2
O33' O 0.734(2) 0.3561(19) 0.2893(4) 0.084(4) Uiso 0.418(10) 1 d PD A 2
N41 N 0.5791(9) 0.5791(9) 0.5000 0.060(4) Uani 1 2 d SD . .
O41 O 0.6625(8) 0.6625(8) 0.5000 0.104(5) Uani 1 2 d SD . .
O42 O 0.5574(7) 0.5210(6) 0.48073(19) 0.079(3) Uani 1 1 d D . .
O6W O 0.8781(5) 0.2512(5) 0.36652(13) 0.0467(15) Uani 1 1 d . . .
O7W O 0.6729(7) 0.0866(10) 0.3698(2) 0.097(3) Uani 1 1 d . . .
O8W O 0.5181(14) 0.0000 0.3333 0.137(7) Uani 1 2 d S . .
O9W O 0.4677(11) 0.1564(12) 0.3331(4) 0.059(5) Uani 0.582(10) 1 d P A 1
O9W' O 0.4309(15) 0.102(2) 0.3345(5) 0.080(9) Uani 0.418(10) 1 d P A 2
O10W O 0.7829(4) 0.7171(4) 0.27659(12) 0.0361(12) Uani 1 1 d . . .
O11W O 0.7301(9) 0.5353(7) 0.45886(19) 0.093(3) Uani 1 1 d . . .
O12W O 0.8172(8) 0.8025(7) 0.46549(19) 0.081(3) Uani 1 1 d . . .
O13W O 0.5866(6) 0.8488(6) 0.49435(13) 0.058(2) Uani 1 1 d . . .
O14W O 0.7952(7) 0.9434(7) 0.4938(2) 0.084(3) Uani 1 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
O6 Ce1 O4W 128.8(3) . .
O6 Ce1 O8 71.70(15) . .
O4W Ce1 O8 93.9(4) . .
O6 Ce1 O2 136.20(16) . .
O4W Ce1 O2 90.4(3) . .
O8 Ce1 O2 131.68(16) . .
O6 Ce1 O1W 80.30(19) . .
O4W Ce1 O1W 143.9(3) . .
O8 Ce1 O1W 74.01(18) . .
O2 Ce1 O1W 74.70(18) . .
O6 Ce1 O2W 88.99(19) . .
O4W Ce1 O2W 71.3(4) . .
O8 Ce1 O2W 140.32(16) . .
O2 Ce1 O2W 86.18(17) . .
O1W Ce1 O2W 137.81(18) . .
O6 Ce1 O4 68.49(15) . .
O4W Ce1 O4 134.0(4) . .
O8 Ce1 O4 130.62(16) . .
O2 Ce1 O4 69.73(15) . .
O1W Ce1 O4 71.6(2) . .
O2W Ce1 O4 66.53(18) . .
O6 Ce1 O10 137.17(17) . .
O4W Ce1 O10 68.5(3) . .
O8 Ce1 O10 67.95(15) . .
O2 Ce1 O10 69.14(15) . .
O1W Ce1 O10 75.46(18) . .
O2W Ce1 O10 132.02(17) . .
O4 Ce1 O10 132.45(17) . .
O6 Ce1 O3W 72.1(3) . .
O4W Ce1 O3W 57.0(4) . .
O8 Ce1 O3W 69.6(2) . .
O2 Ce1 O3W 144.7(3) . .
O1W Ce1 O3W 139.5(2) . .
O2W Ce1 O3W 71.6(2) . .
O4 Ce1 O3W 121.6(2) . .
O10 Ce1 O3W 105.7(2) . .
O6 Ce1 O12 143.4(3) . .
O4W Ce1 O12 20.9(4) . .
O8 Ce1 O12 111.6(3) . .
O2 Ce1 O12 70.4(3) . .
O1W Ce1 O12 136.3(3) . .
O2W Ce1 O12 65.0(3) . .
O4 Ce1 O12 117.8(3) . .
O10 Ce1 O12 68.1(3) . .
O3W Ce1 O12 75.3(3) . .
N2 Cu1 O10 90.8(2) . .
N2 Cu1 O9 174.6(2) . .
O10 Cu1 O9 85.16(19) . .
N2 Cu1 N1 81.3(2) . .
O10 Cu1 N1 171.9(2) . .
O9 Cu1 N1 102.9(2) . .
N2 Cu1 O11 92.1(2) . .
O10 Cu1 O11 95.81(18) . .
O9 Cu1 O11 91.86(18) . .
N1 Cu1 O11 83.11(19) . .
N4 Cu2 O2 91.6(2) . .
N4 Cu2 O1 170.1(3) . .
O2 Cu2 O1 84.3(2) . .
N4 Cu2 N3 82.0(2) . .
O2 Cu2 N3 171.3(2) . .
O1 Cu2 N3 102.9(2) . .
N4 Cu2 O21 90.2(2) . .
O2 Cu2 O21 95.6(2) . .
O1 Cu2 O21 99.1(2) . .
N3 Cu2 O21 78.7(2) . .
N6 Cu3 O4 91.3(2) . .
N6 Cu3 O3 168.9(3) . .
O4 Cu3 O3 84.3(2) . .
N6 Cu3 N5 82.4(3) . .
O4 Cu3 N5 173.1(3) . .
O3 Cu3 N5 101.4(2) . .
N6 Cu3 O31' 102.7(5) . .
O4 Cu3 O31' 84.2(4) . .
O3 Cu3 O31' 87.1(5) . .
N5 Cu3 O31' 99.9(5) . .
N6 Cu3 O31 94.5(3) . .
O4 Cu3 O31 93.7(3) . .
O3 Cu3 O31 96.0(3) . .
N5 Cu3 O31 89.7(4) . .
O31' Cu3 O31 12.4(4) . .
N8 Cu4 O5 172.4(3) . .
N8 Cu4 O6 92.8(2) . .
O5 Cu4 O6 86.2(2) . .
N8 Cu4 N7 82.8(2) . .
O5 Cu4 N7 97.8(2) . .
O6 Cu4 N7 174.6(3) . .
N10 Cu5 O8 90.5(2) . .
N10 Cu5 O7 172.9(2) . .
O8 Cu5 O7 84.8(2) . .
N10 Cu5 N9 82.5(2) . .
O8 Cu5 N9 172.9(2) . .
O7 Cu5 N9 102.0(2) . .
N10 Cu5 O5W 91.0(3) . .
O8 Cu5 O5W 93.8(3) . .
O7 Cu5 O5W 94.7(3) . .
N9 Cu5 O5W 87.4(4) . .
C1 O1 Cu2 107.7(4) . .
N2 O2 Cu2 109.4(4) . .
N2 O2 Ce1 123.7(3) . .
Cu2 O2 Ce1 126.9(2) . .
C2 N1 Cu1 107.9(4) . .
C1 N2 O2 115.4(5) . .
C1 N2 Cu1 118.0(5) . .
O2 N2 Cu1 126.2(4) . .
N2 C1 O1 123.1(6) . .
N2 C1 C2 115.6(5) . .
O1 C1 C2 121.2(5) . .
N1 C2 C1 107.2(5) . .
N1 C2 C3 109.8(5) . .
C1 C2 C3 113.2(6) . .
C4 C3 C2 114.8(5) . .
C9 C4 C5 119.4(7) . .
C9 C4 C3 122.5(7) . .
C5 C4 C3 118.0(7) . .
C4 C5 C6 119.8(8) . .
C7 C6 C5 119.5(9) . .
C6 C7 C8 121.3(8) . .
C7 C8 C9 119.8(9) . .
C4 C9 C8 120.1(9) . .
C10 O3 Cu3 108.1(4) . .
N4 O4 Cu3 108.9(4) . .
N4 O4 Ce1 124.2(4) . .
Cu3 O4 Ce1 126.8(2) . .
C11 N3 Cu2 109.2(4) . .
C10 N4 O4 115.2(6) . .
C10 N4 Cu2 118.0(5) . .
O4 N4 Cu2 126.5(4) . .
O3 C10 N4 123.0(7) . .
O3 C10 C11 121.8(6) . .
N4 C10 C11 115.1(6) . .
N3 C11 C10 107.8(5) . .
N3 C11 C12 111.6(6) . .
C10 C11 C12 110.6(6) . .
C13 C12 C11 112.5(6) . .
C18 C13 C14 118.7(8) . .
C18 C13 C12 120.4(7) . .
C14 C13 C12 120.9(7) . .
C13 C14 C15 119.4(8) . .
C16 C15 C14 121.7(9) . .
C15 C16 C17 119.2(8) . .
C18 C17 C16 119.7(8) . .
C17 C18 C13 121.2(8) . .
C19 O5 Cu4 106.7(4) . .
N6 O6 Cu4 107.4(4) . .
N6 O6 Ce1 127.7(4) . .
Cu4 O6 Ce1 124.9(2) . .
C20 N5 Cu3 111.5(4) . .
C19 N6 O6 115.4(6) . .
C19 N6 Cu3 119.4(5) . .
O6 N6 Cu3 123.9(4) . .
N6 C19 O5 124.2(7) . .
N6 C19 C20 116.5(6) . .
O5 C19 C20 119.3(6) . .
N5 C20 C19 109.3(5) . .
N5 C20 C21 113.6(7) . .
C19 C20 C21 109.2(7) . .
C20 C21 C22 118.0(7) . .
C23 C22 C27 117.7(9) . .
C23 C22 C21 119.8(9) . .
C27 C22 C21 122.3(7) . .
C22 C23 C24 122.7(12) . .
C25 C24 C23 119.1(10) . .
C24 C25 C26 121.5(10) . .
C25 C26 C27 119.7(11) . .
C26 C27 C22 119.3(9) . .
C28 O7 Cu5 108.1(4) . .
N8 O8 Cu5 107.2(4) . .
N8 O8 Ce1 121.6(3) . .
Cu5 O8 Ce1 126.0(2) . .
C29 N7 Cu4 111.1(4) . .
C28 N8 O8 115.9(5) . .
C28 N8 Cu4 118.5(5) . .
O8 N8 Cu4 125.2(4) . .
O7 C28 N8 123.0(6) . .
O7 C28 C29 122.4(6) . .
N8 C28 C29 114.4(6) . .
N7 C29 C28 108.5(5) . .
N7 C29 C30 114.2(6) . .
C28 C29 C30 111.0(5) . .
C31 C30 C29 111.6(5) . .
C32 C31 C36 117.2(6) . .
C32 C31 C30 121.2(6) . .
C36 C31 C30 121.5(6) . .
C31 C32 C33 121.9(7) . .
C34 C33 C32 119.6(7) . .
C33 C34 C35 119.9(7) . .
C34 C35 C36 119.0(7) . .
C31 C36 C35 122.3(7) . .
C37 O9 Cu1 107.6(4) . .
N10 O10 Cu1 108.4(3) . .
N10 O10 Ce1 123.5(3) . .
Cu1 O10 Ce1 124.5(2) . .
C38 N9 Cu5 112.0(4) . .
C37 N10 O10 115.4(5) . .
C37 N10 Cu5 119.8(4) . .
O10 N10 Cu5 124.8(4) . .
O9 C37 N10 123.4(6) . .
O9 C37 C38 120.8(5) . .
N10 C37 C38 115.9(5) . .
N9 C38 C37 109.8(5) . .
N9 C38 C39 112.1(7) . .
C37 C38 C39 111.2(6) . .
C40 C39 C38 113.0(6) . .
C45 C40 C41 119.1(7) . .
C45 C40 C39 120.8(7) . .
C41 C40 C39 120.1(7) . .
C40 C41 C42 119.3(7) . .
C43 C42 C41 120.7(8) . .
C44 C43 C42 119.1(8) . .
C43 C44 C45 121.0(8) . .
C40 C45 C44 120.8(8) . .
O12 N11 O11 123.6(12) . .
O12 N11 O13 119.6(13) . .
O11 N11 O13 116.8(11) . .
N11 O11 N11 108.6(12) 5_675 .
N11 O11 Cu1 110.6(6) 5_675 .
N11 O11 Cu1 96.0(5) . .
N11 O12 Ce1 131.8(9) . .
N11 O13 O13 98.4(8) . 5_675
O21 N21 O23 121.2(7) . .
O21 N21 O22 119.6(7) . .
O23 N21 O22 119.2(7) . .
N21 O21 Cu2 123.0(5) . .
O32 N31 O31 120.9(15) . .
O32 N31 O33 118.1(15) . .
O31 N31 O33 120.9(15) . .
N31 O31 Cu3 119.6(10) . .
O32' N31' O31' 124.3(18) . .
O32' N31' O33' 114(2) . .
O31' N31' O33' 116.7(17) . .
N31' O31' Cu3 123.0(14) . .
O42 N41 O42 119.8(16) . 4_556
O42 N41 O41 120.1(8) . .
O42 N41 O41 120.1(8) 4_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O6 2.490(5) .
Ce1 O4W 2.501(13) .
Ce1 O8 2.513(5) .
Ce1 O2 2.544(5) .
Ce1 O1W 2.550(6) .
Ce1 O2W 2.554(5) .
Ce1 O4 2.555(5) .
Ce1 O10 2.562(5) .
Ce1 O3W 2.593(7) .
Ce1 O12 2.701(9) .
Cu1 N2 1.926(6) .
Cu1 O10 1.928(5) .
Cu1 O9 1.944(4) .
Cu1 N1 2.035(5) .
Cu1 O11 2.605(3) .
Cu2 N4 1.919(6) .
Cu2 O2 1.924(5) .
Cu2 O1 1.959(5) .
Cu2 N3 2.018(5) .
Cu2 O21 2.808(6) .
Cu3 N6 1.908(6) .
Cu3 O4 1.934(5) .
Cu3 O3 1.954(5) .
Cu3 N5 2.028(7) .
Cu3 O31' 2.474(16) .
Cu3 O31 2.557(12) .
Cu4 N8 1.914(5) .
Cu4 O5 1.922(5) .
Cu4 O6 1.926(5) .
Cu4 N7 2.004(6) .
Cu5 N10 1.912(5) .
Cu5 O8 1.941(4) .
Cu5 O7 1.949(5) .
Cu5 N9 2.030(7) .
Cu5 O5W 2.523(9) .
O1 C1 1.304(7) .
O2 N2 1.389(7) .
N1 C2 1.501(8) .
N2 C1 1.292(8) .
C1 C2 1.525(9) .
C2 C3 1.545(9) .
C3 C4 1.519(10) .
C4 C9 1.378(11) .
C4 C5 1.410(11) .
C5 C6 1.417(11) .
C6 C7 1.361(14) .
C7 C8 1.383(14) .
C8 C9 1.410(12) .
O3 C10 1.288(8) .
O4 N4 1.385(7) .
N3 C11 1.492(9) .
N4 C10 1.313(8) .
C10 C11 1.521(9) .
C11 C12 1.544(11) .
C12 C13 1.506(11) .
C13 C18 1.403(10) .
C13 C14 1.406(11) .
C14 C15 1.411(12) .
C15 C16 1.369(12) .
C16 C17 1.416(14) .
C17 C18 1.393(13) .
O5 C19 1.305(9) .
O6 N6 1.398(7) .
N5 C20 1.498(9) .
N6 C19 1.290(9) .
C19 C20 1.503(10) .
C20 C21 1.521(10) .
C21 C22 1.524(11) .
C22 C23 1.375(12) .
C22 C27 1.421(12) .
C23 C24 1.392(15) .
C24 C25 1.353(18) .
C25 C26 1.382(16) .
C26 C27 1.410(12) .
O7 C28 1.281(8) .
O8 N8 1.400(7) .
N7 C29 1.468(8) .
N8 C28 1.307(8) .
C28 C29 1.537(9) .
C29 C30 1.541(9) .
C30 C31 1.509(9) .
C31 C32 1.368(10) .
C31 C36 1.388(9) .
C32 C33 1.401(11) .
C33 C34 1.377(12) .
C34 C35 1.382(12) .
C35 C36 1.392(11) .
O9 C37 1.289(8) .
O10 N10 1.385(7) .
N9 C38 1.491(9) .
N10 C37 1.310(8) .
C37 C38 1.513(9) .
C38 C39 1.521(10) .
C39 C40 1.518(9) .
C40 C45 1.370(11) .
C40 C41 1.393(10) .
C41 C42 1.411(10) .
C42 C43 1.386(12) .
C43 C44 1.357(12) .
C44 C45 1.399(12) .
N11 O12 1.222(15) .
N11 O11 1.287(12) .
N11 O13 1.293(16) .
O11 N11 1.287(12) 5_675
O13 O13 1.70(3) 5_675
N21 O21 1.244(9) .
N21 O23 1.246(9) .
N21 O22 1.249(8) .
N31 O32 1.256(13) .
N31 O31 1.292(13) .
N31 O33 1.299(14) .
N31' O32' 1.235(14) .
N31' O31' 1.236(14) .
N31' O33' 1.250(14) .
N41 O42 1.215(9) .
N41 O42 1.215(9) 4_556
N41 O41 1.271(13) .
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_4
N4 Cu2 O1 C1 -66.5(14) .
O2 Cu2 O1 C1 -0.5(4) .
N3 Cu2 O1 C1 174.7(4) .
O21 Cu2 O1 C1 94.3(5) .
N4 Cu2 O2 N2 171.7(4) .
O1 Cu2 O2 N2 0.7(4) .
N3 Cu2 O2 N2 -146.1(15) .
O21 Cu2 O2 N2 -97.9(4) .
N4 Cu2 O2 Ce1 -9.8(3) .
O1 Cu2 O2 Ce1 179.2(3) .
N3 Cu2 O2 Ce1 32.4(17) .
O21 Cu2 O2 Ce1 80.6(3) .
O6 Ce1 O2 N2 -153.6(4) .
O4W Ce1 O2 N2 50.6(6) .
O8 Ce1 O2 N2 -44.9(5) .
O1W Ce1 O2 N2 -96.2(5) .
O2W Ce1 O2 N2 121.8(5) .
O4 Ce1 O2 N2 -171.8(5) .
O10 Ce1 O2 N2 -16.2(4) .
O3W Ce1 O2 N2 71.7(6) .
O12 Ce1 O2 N2 57.0(5) .
O6 Ce1 O2 Cu2 28.0(5) .
O4W Ce1 O2 Cu2 -127.7(4) .
O8 Ce1 O2 Cu2 136.8(3) .
O1W Ce1 O2 Cu2 85.5(3) .
O2W Ce1 O2 Cu2 -56.5(3) .
O4 Ce1 O2 Cu2 9.9(3) .
O10 Ce1 O2 Cu2 165.5(4) .
O3W Ce1 O2 Cu2 -106.6(4) .
O12 Ce1 O2 Cu2 -121.3(4) .
N2 Cu1 N1 C2 -27.5(4) .
O10 Cu1 N1 C2 -37.9(18) .
O9 Cu1 N1 C2 149.0(4) .
O11 Cu1 N1 C2 -120.7(4) .
Cu2 O2 N2 C1 -0.9(7) .
Ce1 O2 N2 C1 -179.4(5) .
Cu2 O2 N2 Cu1 -174.0(3) .
Ce1 O2 N2 Cu1 7.4(7) .
O10 Cu1 N2 C1 -163.3(5) .
O9 Cu1 N2 C1 -122(2) .
N1 Cu1 N2 C1 18.1(5) .
O11 Cu1 N2 C1 100.8(5) .
O10 Cu1 N2 O2 9.7(5) .
O9 Cu1 N2 O2 51(3) .
N1 Cu1 N2 O2 -168.9(6) .
O11 Cu1 N2 O2 -86.2(5) .
O2 N2 C1 O1 0.5(10) .
Cu1 N2 C1 O1 174.3(5) .
O2 N2 C1 C2 -177.2(5) .
Cu1 N2 C1 C2 -3.4(8) .
Cu2 O1 C1 N2 0.1(8) .
Cu2 O1 C1 C2 177.7(5) .
Cu1 N1 C2 C1 31.6(6) .
Cu1 N1 C2 C3 -91.8(5) .
N2 C1 C2 N1 -19.8(8) .
O1 C1 C2 N1 162.5(6) .
N2 C1 C2 C3 101.5(7) .
O1 C1 C2 C3 -76.3(8) .
N1 C2 C3 C4 35.0(8) .
C1 C2 C3 C4 -84.8(7) .
C2 C3 C4 C9 75.8(9) .
C2 C3 C4 C5 -101.1(8) .
C9 C4 C5 C6 -1.1(11) .
C3 C4 C5 C6 175.8(7) .
C4 C5 C6 C7 1.7(12) .
C5 C6 C7 C8 -2.1(13) .
C6 C7 C8 C9 1.9(13) .
C5 C4 C9 C8 0.9(12) .
C3 C4 C9 C8 -175.9(7) .
C7 C8 C9 C4 -1.3(13) .
N6 Cu3 O3 C10 -73.4(13) .
O4 Cu3 O3 C10 -6.1(5) .
N5 Cu3 O3 C10 177.9(6) .
O31' Cu3 O3 C10 78.5(6) .
O31 Cu3 O3 C10 87.0(6) .
N6 Cu3 O4 N4 175.9(5) .
O3 Cu3 O4 N4 6.1(5) .
N5 Cu3 O4 N4 152(3) .
O31' Cu3 O4 N4 -81.5(6) .
O31 Cu3 O4 N4 -89.6(5) .
N6 Cu3 O4 Ce1 -8.7(4) .
O3 Cu3 O4 Ce1 -178.4(4) .
N5 Cu3 O4 Ce1 -33(3) .
O31' Cu3 O4 Ce1 94.0(5) .
O31 Cu3 O4 Ce1 85.9(4) .
O6 Ce1 O4 N4 -173.8(6) .
O4W Ce1 O4 N4 62.4(7) .
O8 Ce1 O4 N4 -135.4(5) .
O2 Ce1 O4 N4 -7.2(5) .
O1W Ce1 O4 N4 -87.3(5) .
O2W Ce1 O4 N4 87.5(5) .
O10 Ce1 O4 N4 -38.8(6) .
O3W Ce1 O4 N4 135.3(5) .
O12 Ce1 O4 N4 46.0(6) .
O6 Ce1 O4 Cu3 11.3(3) .
O4W Ce1 O4 Cu3 -112.4(5) .
O8 Ce1 O4 Cu3 49.8(4) .
O2 Ce1 O4 Cu3 177.9(4) .
O1W Ce1 O4 Cu3 97.9(4) .
O2W Ce1 O4 Cu3 -87.3(4) .
O10 Ce1 O4 Cu3 146.4(3) .
O3W Ce1 O4 Cu3 -39.5(5) .
O12 Ce1 O4 Cu3 -128.8(4) .
N4 Cu2 N3 C11 -24.1(5) .
O2 Cu2 N3 C11 -66.8(17) .
O1 Cu2 N3 C11 147.2(5) .
O21 Cu2 N3 C11 -115.9(5) .
Cu3 O4 N4 C10 -5.3(8) .
Ce1 O4 N4 C10 179.1(5) .
Cu3 O4 N4 Cu2 179.7(4) .
Ce1 O4 N4 Cu2 4.1(8) .
O2 Cu2 N4 C10 -171.7(6) .
O1 Cu2 N4 C10 -106.3(13) .
N3 Cu2 N4 C10 14.1(6) .
O21 Cu2 N4 C10 92.6(6) .
O2 Cu2 N4 O4 3.2(6) .
O1 Cu2 N4 O4 68.6(15) .
N3 Cu2 N4 O4 -171.0(6) .
O21 Cu2 N4 O4 -92.5(6) .
Cu3 O3 C10 N4 5.1(10) .
Cu3 O3 C10 C11 -179.5(6) .
O4 N4 C10 O3 0.1(11) .
Cu2 N4 C10 O3 175.6(6) .
O4 N4 C10 C11 -175.7(6) .
Cu2 N4 C10 C11 -0.2(9) .
Cu2 N3 C11 C10 29.1(7) .
Cu2 N3 C11 C12 -92.6(5) .
O3 C10 C11 N3 164.5(7) .
N4 C10 C11 N3 -19.8(9) .
O3 C10 C11 C12 -73.3(9) .
N4 C10 C11 C12 102.5(7) .
N3 C11 C12 C13 64.2(8) .
C10 C11 C12 C13 -55.8(8) .
C11 C12 C13 C18 91.0(8) .
C11 C12 C13 C14 -87.2(8) .
C18 C13 C14 C15 -0.9(11) .
C12 C13 C14 C15 177.3(7) .
C13 C14 C15 C16 -0.3(12) .
C14 C15 C16 C17 2.1(12) .
C15 C16 C17 C18 -2.6(12) .
C16 C17 C18 C13 1.4(12) .
C14 C13 C18 C17 0.3(11) .
C12 C13 C18 C17 -177.9(7) .
N8 Cu4 O5 C19 -80(2) .
O6 Cu4 O5 C19 3.1(6) .
N7 Cu4 O5 C19 -173.2(6) .
N8 Cu4 O6 N6 169.2(5) .
O5 Cu4 O6 N6 -3.2(5) .
N7 Cu4 O6 N6 134(3) .
N8 Cu4 O6 Ce1 -8.3(4) .
O5 Cu4 O6 Ce1 179.3(4) .
N7 Cu4 O6 Ce1 -43(3) .
O4W Ce1 O6 N6 116.7(7) .
O8 Ce1 O6 N6 -163.3(6) .
O2 Ce1 O6 N6 -31.5(7) .
O1W Ce1 O6 N6 -87.1(6) .
O2W Ce1 O6 N6 51.9(6) .
O4 Ce1 O6 N6 -13.2(5) .
O10 Ce1 O6 N6 -143.1(5) .
O3W Ce1 O6 N6 122.9(6) .
O12 Ce1 O6 N6 94.8(7) .
O4W Ce1 O6 Cu4 -66.3(6) .
O8 Ce1 O6 Cu4 13.7(3) .
O2 Ce1 O6 Cu4 145.5(3) .
O1W Ce1 O6 Cu4 89.9(4) .
O2W Ce1 O6 Cu4 -131.0(4) .
O4 Ce1 O6 Cu4 163.9(4) .
O10 Ce1 O6 Cu4 33.9(5) .
O3W Ce1 O6 Cu4 -60.1(4) .
O12 Ce1 O6 Cu4 -88.1(6) .
N6 Cu3 N5 C20 -4.1(6) .
O4 Cu3 N5 C20 20(3) .
O3 Cu3 N5 C20 165.3(6) .
O31' Cu3 N5 C20 -105.7(8) .
O31 Cu3 N5 C20 -98.6(7) .
Cu4 O6 N6 C19 2.7(8) .
Ce1 O6 N6 C19 -179.9(6) .
Cu4 O6 N6 Cu3 -164.2(4) .
Ce1 O6 N6 Cu3 13.3(9) .
O4 Cu3 N6 C19 -168.7(7) .
O3 Cu3 N6 C19 -102.0(12) .
N5 Cu3 N6 C19 8.4(7) .
O31' Cu3 N6 C19 106.9(8) .
O31 Cu3 N6 C19 97.5(7) .
O4 Cu3 N6 O6 -2.3(6) .
O3 Cu3 N6 O6 64.4(15) .
N5 Cu3 N6 O6 174.8(7) .
O31' Cu3 N6 O6 -86.7(7) .
O31 Cu3 N6 O6 -96.1(6) .
O6 N6 C19 O5 0.0(13) .
Cu3 N6 C19 O5 167.5(7) .
O6 N6 C19 C20 -178.2(7) .
Cu3 N6 C19 C20 -10.7(11) .
Cu4 O5 C19 N6 -2.6(11) .
Cu4 O5 C19 C20 175.5(6) .
Cu3 N5 C20 C19 0.1(9) .
Cu3 N5 C20 C21 -122.0(6) .
N6 C19 C20 N5 6.4(11) .
O5 C19 C20 N5 -171.9(8) .
N6 C19 C20 C21 131.1(8) .
O5 C19 C20 C21 -47.1(10) .
N5 C20 C21 C22 -67.0(9) .
C19 C20 C21 C22 170.7(7) .
C20 C21 C22 C23 164.7(8) .
C20 C21 C22 C27 -19.6(11) .
C27 C22 C23 C24 -1.5(13) .
C21 C22 C23 C24 174.4(8) .
C22 C23 C24 C25 0.3(15) .
C23 C24 C25 C26 1.4(15) .
C24 C25 C26 C27 -1.9(15) .
C25 C26 C27 C22 0.7(13) .
C23 C22 C27 C26 0.9(12) .
C21 C22 C27 C26 -174.8(8) .
N10 Cu5 O7 C28 -56(2) .
O8 Cu5 O7 C28 -7.3(5) .
N9 Cu5 O7 C28 174.4(5) .
O5W Cu5 O7 C28 86.1(5) .
N10 Cu5 O8 N8 -176.6(4) .
O7 Cu5 O8 N8 8.7(4) .
N9 Cu5 O8 N8 175(28) .
O5W Cu5 O8 N8 -85.6(5) .
N10 Cu5 O8 Ce1 -22.2(3) .
O7 Cu5 O8 Ce1 163.2(3) .
N9 Cu5 O8 Ce1 -30(3) .
O5W Cu5 O8 Ce1 68.8(4) .
O6 Ce1 O8 N8 -18.6(4) .
O4W Ce1 O8 N8 111.1(5) .
O2 Ce1 O8 N8 -154.9(4) .
O1W Ce1 O8 N8 -103.4(5) .
O2W Ce1 O8 N8 46.1(6) .
O4 Ce1 O8 N8 -56.2(5) .
O10 Ce1 O8 N8 176.1(5) .
O3W Ce1 O8 N8 58.6(5) .
O12 Ce1 O8 N8 122.5(5) .
O6 Ce1 O8 Cu5 -169.7(3) .
O4W Ce1 O8 Cu5 -39.9(4) .
O2 Ce1 O8 Cu5 54.0(4) .
O1W Ce1 O8 Cu5 105.5(3) .
O2W Ce1 O8 Cu5 -105.0(3) .
O4 Ce1 O8 Cu5 152.8(3) .
O10 Ce1 O8 Cu5 25.0(3) .
O3W Ce1 O8 Cu5 -92.5(4) .
O12 Ce1 O8 Cu5 -28.6(4) .
N8 Cu4 N7 C29 16.1(5) .
O5 Cu4 N7 C29 -171.6(5) .
O6 Cu4 N7 C29 52(3) .
Cu5 O8 N8 C28 -9.1(7) .
Ce1 O8 N8 C28 -164.9(5) .
Cu5 O8 N8 Cu4 177.5(4) .
Ce1 O8 N8 Cu4 21.7(7) .
O5 Cu4 N8 C28 -99.3(18) .
O6 Cu4 N8 C28 178.4(6) .
N7 Cu4 N8 C28 -4.7(6) .
O5 Cu4 N8 O8 74(2) .
O6 Cu4 N8 O8 -8.4(6) .
N7 Cu4 N8 O8 168.5(6) .
Cu5 O7 C28 N8 4.2(8) .
Cu5 O7 C28 C29 -170.4(5) .
O8 N8 C28 O7 3.5(10) .
Cu4 N8 C28 O7 177.3(5) .
O8 N8 C28 C29 178.5(6) .
Cu4 N8 C28 C29 -7.6(8) .
Cu4 N7 C29 C28 -22.9(7) .
Cu4 N7 C29 C30 -147.3(5) .
O7 C28 C29 N7 -164.7(6) .
N8 C28 C29 N7 20.2(9) .
O7 C28 C29 C30 -38.5(9) .
N8 C28 C29 C30 146.4(6) .
N7 C29 C30 C31 -51.8(7) .
C28 C29 C30 C31 -174.8(5) .
C29 C30 C31 C32 -72.0(9) .
C29 C30 C31 C36 109.3(7) .
C36 C31 C32 C33 -2.7(12) .
C30 C31 C32 C33 178.6(8) .
C31 C32 C33 C34 2.3(14) .
C32 C33 C34 C35 -1.2(14) .
C33 C34 C35 C36 0.7(14) .
C32 C31 C36 C35 2.2(12) .
C30 C31 C36 C35 -179.1(7) .
C34 C35 C36 C31 -1.3(13) .
N2 Cu1 O9 C37 -41(3) .
O10 Cu1 O9 C37 0.1(4) .
N1 Cu1 O9 C37 179.1(4) .
O11 Cu1 O9 C37 95.8(4) .
N2 Cu1 O10 N10 177.0(4) .
O9 Cu1 O10 N10 0.6(4) .
N1 Cu1 O10 N10 -172.7(15) .
O11 Cu1 O10 N10 -90.8(4) .
N2 Cu1 O10 Ce1 -23.9(3) .
O9 Cu1 O10 Ce1 159.7(3) .
N1 Cu1 O10 Ce1 -13.6(18) .
O11 Cu1 O10 Ce1 68.3(3) .
O6 Ce1 O10 N10 -44.0(5) .
O4W Ce1 O10 N10 80.5(6) .
O8 Ce1 O10 N10 -23.2(4) .
O2 Ce1 O10 N10 179.6(5) .
O1W Ce1 O10 N10 -101.6(5) .
O2W Ce1 O10 N10 115.6(4) .
O4 Ce1 O10 N10 -148.8(4) .
O3W Ce1 O10 N10 36.4(5) .
O12 Ce1 O10 N10 103.0(5) .
O6 Ce1 O10 Cu1 160.0(2) .
O4W Ce1 O10 Cu1 -75.5(5) .
O8 Ce1 O10 Cu1 -179.3(3) .
O2 Ce1 O10 Cu1 23.5(3) .
O1W Ce1 O10 Cu1 102.4(3) .
O2W Ce1 O10 Cu1 -40.5(4) .
O4 Ce1 O10 Cu1 55.2(4) .
O3W Ce1 O10 Cu1 -119.6(3) .
O12 Ce1 O10 Cu1 -53.0(4) .
N10 Cu5 N9 C38 -1.2(6) .
O8 Cu5 N9 C38 7(3) .
O7 Cu5 N9 C38 173.3(6) .
O5W Cu5 N9 C38 -92.5(7) .
Cu1 O10 N10 C37 -1.1(7) .
Ce1 O10 N10 C37 -160.5(5) .
Cu1 O10 N10 Cu5 178.5(3) .
Ce1 O10 N10 Cu5 19.1(7) .
O8 Cu5 N10 C37 -179.2(6) .
O7 Cu5 N10 C37 -130.3(17) .
N9 Cu5 N10 C37 -0.2(6) .
O5W Cu5 N10 C37 87.0(6) .
O8 Cu5 N10 O10 1.1(5) .
O7 Cu5 N10 O10 50(2) .
N9 Cu5 N10 O10 -179.9(6) .
O5W Cu5 N10 O10 -92.6(6) .
Cu1 O9 C37 N10 -0.9(8) .
Cu1 O9 C37 C38 179.3(5) .
O10 N10 C37 O9 1.4(10) .
Cu5 N10 C37 O9 -178.2(5) .
O10 N10 C37 C38 -178.7(6) .
Cu5 N10 C37 C38 1.6(9) .
Cu5 N9 C38 C37 2.2(9) .
Cu5 N9 C38 C39 -121.9(6) .
O9 C37 C38 N9 177.4(7) .
N10 C37 C38 N9 -2.5(10) .
O9 C37 C38 C39 -58.0(9) .
N10 C37 C38 C39 122.2(7) .
N9 C38 C39 C40 -66.0(8) .
C37 C38 C39 C40 170.7(6) .
C38 C39 C40 C45 110.2(9) .
C38 C39 C40 C41 -70.6(9) .
C45 C40 C41 C42 -0.1(12) .
C39 C40 C41 C42 -179.3(7) .
C40 C41 C42 C43 -1.2(12) .
C41 C42 C43 C44 0.4(14) .
C42 C43 C44 C45 1.8(18) .
C41 C40 C45 C44 2.2(16) .
C39 C40 C45 C44 -178.6(10) .
C43 C44 C45 C40 -3(2) .
O12 N11 O11 N11 175.1(16) 5_675
O13 N11 O11 N11 -4.3(8) 5_675
O12 N11 O11 Cu1 -70.8(12) .
O13 N11 O11 Cu1 109.8(11) .
N2 Cu1 O11 N11 -165.0(7) 5_675
O10 Cu1 O11 N11 104.1(7) 5_675
O9 Cu1 O11 N11 18.7(7) 5_675
N1 Cu1 O11 N11 -84.0(7) 5_675
N2 Cu1 O11 N11 82.6(6) .
O10 Cu1 O11 N11 -8.4(6) .
O9 Cu1 O11 N11 -93.7(6) .
N1 Cu1 O11 N11 163.6(6) .
O11 N11 O12 Ce1 106.7(13) .
O13 N11 O12 Ce1 -73.9(17) .
O6 Ce1 O12 N11 117.4(12) .
O4W Ce1 O12 N11 62.9(14) .
O8 Ce1 O12 N11 29.3(13) .
O2 Ce1 O12 N11 -98.9(13) .
O1W Ce1 O12 N11 -59.8(14) .
O2W Ce1 O12 N11 166.1(14) .
O4 Ce1 O12 N11 -151.8(12) .
O10 Ce1 O12 N11 -24.2(12) .
O3W Ce1 O12 N11 89.9(13) .
O12 N11 O13 O13 -171.0(12) 5_675
O11 N11 O13 O13 8.5(16) 5_675
O23 N21 O21 Cu2 139.1(7) .
O22 N21 O21 Cu2 -40.9(10) .
N4 Cu2 O21 N21 -25.0(6) .
O2 Cu2 O21 N21 -116.7(6) .
O1 Cu2 O21 N21 158.2(6) .
N3 Cu2 O21 N21 56.7(6) .
O32 N31 O31 Cu3 9(2) .
O33 N31 O31 Cu3 -173.6(14) .
N6 Cu3 O31 N31 -142.7(13) .
O4 Cu3 O31 N31 125.7(13) .
O3 Cu3 O31 N31 41.0(13) .
N5 Cu3 O31 N31 -60.4(13) .
O31' Cu3 O31 N31 85(3) .
O32' N31' O31' Cu3 58(4) .
O33' N31' O31' Cu3 -148(2) .
N6 Cu3 O31' N31' -102.6(18) .
O4 Cu3 O31' N31' 167.4(18) .
O3 Cu3 O31' N31' 82.8(18) .
N5 Cu3 O31' N31' -18.3(19) .
O31 Cu3 O31' N31' -54(2) .
