#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:06:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179362 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/59/4325900.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_4325900
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
;
 [Pr Cu5 (C9 H10 N2 O2)5 (H2 O)3 (N O3)0.5 (O H)0.5]2 (N O3)4 (H2 O)14
;
_chemical_formula_sum            'C90 H154 Cu10 N24 O61 Pr2'
_chemical_formula_weight         3465.59
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_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            3
_cell_length_a                   15.2231(8)
_cell_length_b                   15.2231(8)
_cell_length_c                   48.402(6)
_cell_measurement_reflns_used    6941
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.94
_cell_volume                     9714.0(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            92992
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    2.445
_exptl_absorpt_correction_T_max  0.7579
_exptl_absorpt_correction_T_min  0.6405
_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    1.777
_exptl_crystal_description       block
_exptl_crystal_F_000             5274
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         13259
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0588P)²+30.7082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                11766
_reflns_number_total             13259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200740h_si_001_04.cif
_cod_data_source_block           Pr-1
_cod_database_code               4325900
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, -x+y, -z+1/3'
'x-y, -y, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pr1 Pr 0.29331(3) 0.21834(3) 0.121700(8) 0.02619(9) Uani 1 1 d .
Cu1 Cu 0.00566(6) 0.00463(6) 0.117935(17) 0.02587(16) Uani 1 1 d .
Cu2 Cu 0.14083(6) 0.31837(6) 0.07828(2) 0.0364(2) Uani 1 1 d .
Cu3 Cu 0.48547(6) 0.47216(6) 0.08592(2) 0.0390(2) Uani 1 1 d .
Cu4 Cu 0.56770(6) 0.24495(6) 0.11924(2) 0.0339(2) Uani 1 1 d .
Cu5 Cu 0.27036(6) -0.04887(6) 0.137554(18) 0.03026(19) Uani 1 1 d .
N1 N 0.0000(5) 0.2940(5) 0.0711(2) 0.067(3) Uani 1 1 d .
H1A H -0.0088 0.3413 0.0806 0.080 Uiso 1 1 calc R
H1B H -0.0069 0.3026 0.0526 0.080 Uiso 1 1 calc R
N2 N 0.0676(4) 0.1861(4) 0.09349(13) 0.0315(13) Uani 1 1 d .
N3 N 0.5003(4) 0.5843(4) 0.06175(15) 0.0392(15) Uani 1 1 d .
H3A H 0.5484 0.6454 0.0691 0.047 Uiso 1 1 calc R
H3B H 0.5223 0.5779 0.0446 0.047 Uiso 1 1 calc R
N4 N 0.3452(4) 0.4219(4) 0.08015(14) 0.0362(14) Uani 1 1 d .
N5 N 0.7150(5) 0.3407(5) 0.10996(18) 0.0506(19) Uani 1 1 d .
H5A H 0.7544 0.3482 0.1252 0.061 Uiso 1 1 calc R
H5B H 0.7346 0.3134 0.0959 0.061 Uiso 1 1 calc R
N6 N 0.5543(4) 0.3564(4) 0.10945(14) 0.0370(14) Uani 1 1 d .
N7 N 0.3537(4) -0.1097(4) 0.15058(14) 0.0356(14) Uani 1 1 d .
H7A H 0.3610 -0.1035 0.1695 0.043 Uiso 1 1 calc R
H7B H 0.3210 -0.1777 0.1462 0.043 Uiso 1 1 calc R
N8 N 0.4021(4) 0.0646(4) 0.13054(13) 0.0318(13) Uani 1 1 d .
N9 N -0.0901(4) -0.1327(4) 0.13363(12) 0.0245(11) Uani 1 1 d .
H9A H -0.1027 -0.1268 0.1519 0.029 Uiso 1 1 calc R
H9B H -0.1507 -0.1614 0.1242 0.029 Uiso 1 1 calc R
N10 N 0.1037(4) -0.0325(4) 0.12841(12) 0.0272(11) Uani 1 1 d .
O1 O -0.0856(3) 0.0469(3) 0.10342(10) 0.0287(10) Uani 1 1 d .
O2 O 0.1123(3) 0.1332(3) 0.10521(10) 0.0293(10) Uani 1 1 d .
O3 O 0.2248(3) 0.4477(3) 0.05974(11) 0.0351(11) Uani 1 1 d .
O4 O 0.2674(3) 0.3258(3) 0.08738(11) 0.0366(12) Uani 1 1 d .
O5 O 0.6263(4) 0.5131(4) 0.08835(13) 0.0444(14) Uani 1 1 d .
O6 O 0.4603(3) 0.3540(3) 0.10613(12) 0.0374(12) Uani 1 1 d .
O7 O 0.5685(4) 0.1190(4) 0.12440(13) 0.0425(14) Uani 1 1 d .
O8 O 0.4231(4) 0.1606(4) 0.12307(12) 0.0373(12) Uani 1 1 d .
O9 O 0.1327(3) -0.1625(3) 0.13789(10) 0.0288(10) Uani 1 1 d .
O10 O 0.2084(3) 0.0304(3) 0.12932(11) 0.0330(11) Uani 1 1 d .
C1 C -0.0301(5) 0.1377(5) 0.09304(15) 0.0307(15) Uani 1 1 d .
C2 C -0.0793(5) 0.1914(5) 0.07949(16) 0.0310(15) Uani 1 1 d .
H2 H -0.1231 0.1989 0.0936 0.037 Uiso 1 1 calc R
C3 C -0.1471(6) 0.1285(6) 0.05586(16) 0.0408(18) Uani 1 1 d .
H3C H -0.1934 0.0588 0.0626 0.049 Uiso 1 1 calc R
H3D H -0.1044 0.1242 0.0411 0.049 Uiso 1 1 calc R
C4 C -0.2099(3) 0.1714(4) 0.04369(9) 0.0323(15) Uani 1 1 d G
C5 C -0.2917(3) 0.1627(4) 0.05872(8) 0.0326(14) Uani 1 1 d G
H5 H -0.3071 0.1309 0.0763 0.039 Uiso 1 1 calc R
C6 C -0.3509(3) 0.2004(4) 0.04799(9) 0.0407(17) Uani 1 1 d G
H6 H -0.4069 0.1944 0.0583 0.049 Uiso 1 1 calc R
C7 C -0.3284(4) 0.2469(4) 0.02221(10) 0.0437(19) Uani 1 1 d G
H7 H -0.3689 0.2727 0.0149 0.052 Uiso 1 1 calc R
C8 C -0.2466(5) 0.2557(5) 0.00718(9) 0.071(3) Uani 1 1 d G
H8 H -0.2312 0.2875 -0.0104 0.085 Uiso 1 1 calc R
C9 C -0.1873(4) 0.2180(5) 0.01791(10) 0.066(3) Uani 1 1 d G
H9 H -0.1314 0.2240 0.0076 0.080 Uiso 1 1 calc R
C10 C 0.3181(5) 0.4768(5) 0.06631(14) 0.0283(14) Uani 1 1 d .
C11 C 0.4029(5) 0.5828(5) 0.05904(14) 0.0266(13) Uani 1 1 d .
H11 H 0.4023 0.6306 0.0731 0.032 Uiso 1 1 calc R
C12 C 0.3883(5) 0.6182(5) 0.03056(13) 0.0265(13) Uani 1 1 d .
H12A H 0.3785 0.5667 0.0166 0.032 Uiso 1 1 calc R
H12B H 0.3262 0.6238 0.0309 0.032 Uiso 1 1 calc R
C13 C 0.4780(3) 0.7199(2) 0.02218(9) 0.0258(13) Uani 1 1 d G
C14 C 0.4962(3) 0.8083(3) 0.03553(9) 0.0364(16) Uani 1 1 d G
H14 H 0.4520 0.8055 0.0498 0.044 Uiso 1 1 calc R
C15 C 0.5793(4) 0.9008(2) 0.02806(10) 0.049(2) Uani 1 1 d G
H15 H 0.5918 0.9612 0.0372 0.059 Uiso 1 1 calc R
C16 C 0.6442(3) 0.9048(3) 0.00724(10) 0.0428(18) Uani 1 1 d G
H16 H 0.7010 0.9680 0.0021 0.051 Uiso 1 1 calc R
C17 C 0.6259(3) 0.8164(4) -0.00611(9) 0.0438(18) Uani 1 1 d G
H17 H 0.6702 0.8192 -0.0203 0.053 Uiso 1 1 calc R
C18 C 0.5428(4) 0.7239(3) 0.00136(9) 0.0387(16) Uani 1 1 d G
H18 H 0.5303 0.6635 -0.0078 0.046 Uiso 1 1 calc R
C19 C 0.6309(5) 0.4379(6) 0.09943(17) 0.0362(16) Uani 1 1 d .
C20 C 0.7326(5) 0.4438(5) 0.10115(15) 0.0321(15) Uani 1 1 d .
H20 H 0.7752 0.4954 0.1154 0.039 Uiso 1 1 calc R
C21 C 0.7845(5) 0.4760(6) 0.07339(17) 0.0399(17) Uani 1 1 d .
H21A H 0.7842 0.5382 0.0676 0.048 Uiso 1 1 calc R
H21B H 0.7435 0.4223 0.0598 0.048 Uiso 1 1 calc R
C22 C 0.8932(3) 0.4968(4) 0.07192(12) 0.046(2) Uani 1 1 d G
C23 C 0.9317(5) 0.4949(5) 0.04602(11) 0.078(4) Uani 1 1 d G
H23 H 0.8888 0.4753 0.0303 0.093 Uiso 1 1 calc R
C24 C 1.0329(5) 0.5218(5) 0.04317(13) 0.082(3) Uani 1 1 d GU
H24 H 1.0592 0.5205 0.0255 0.098 Uiso 1 1 calc R
C25 C 1.0957(4) 0.5504(5) 0.06623(18) 0.088(3) Uani 1 1 d GU
H25 H 1.1649 0.5688 0.0643 0.105 Uiso 1 1 calc R
C26 C 1.0572(4) 0.5523(5) 0.09213(15) 0.071(3) Uani 1 1 d GU
H26 H 1.1001 0.5719 0.1079 0.085 Uiso 1 1 calc R
C27 C 0.9560(4) 0.5255(4) 0.09498(11) 0.057(3) Uani 1 1 d G
H27 H 0.9297 0.5267 0.1127 0.069 Uiso 1 1 calc R
C28 C 0.4776(5) 0.0494(5) 0.13076(15) 0.0340(15) Uani 1 1 d .
C29 C 0.4545(6) -0.0579(5) 0.13737(17) 0.0376(17) Uani 1 1 d .
H29 H 0.5066 -0.0554 0.1504 0.045 Uiso 1 1 calc R
C30 C 0.4553(6) -0.1113(5) 0.11053(18) 0.0421(19) Uani 1 1 d .
H30A H 0.5251 -0.0772 0.1029 0.051 Uiso 1 1 calc R
H30B H 0.4359 -0.1824 0.1148 0.051 Uiso 1 1 calc R
C31 C 0.3834(3) -0.1106(4) 0.08880(10) 0.0400(18) Uani 1 1 d G
C32 C 0.4200(3) -0.0305(3) 0.07016(11) 0.050(2) Uani 1 1 d G
H32 H 0.4896 0.0205 0.0705 0.060 Uiso 1 1 calc R
C33 C 0.3549(4) -0.0251(4) 0.05100(10) 0.053(2) Uani 1 1 d G
H33 H 0.3799 0.0296 0.0383 0.064 Uiso 1 1 calc R
C34 C 0.2531(4) -0.0998(4) 0.05048(9) 0.051(2) Uani 1 1 d G
H34 H 0.2086 -0.0961 0.0374 0.062 Uiso 1 1 calc R
C35 C 0.2165(3) -0.1799(4) 0.06912(11) 0.050(2) Uani 1 1 d G
H35 H 0.1469 -0.2309 0.0688 0.060 Uiso 1 1 calc R
C36 C 0.2816(4) -0.1853(3) 0.08828(10) 0.0445(19) Uani 1 1 d G
H36 H 0.2565 -0.2401 0.1010 0.053 Uiso 1 1 calc R
C37 C 0.0725(5) -0.1277(5) 0.13279(14) 0.0263(13) Uani 1 1 d .
C38 C -0.0428(5) -0.1983(5) 0.13094(14) 0.0268(14) Uani 1 1 d .
H38 H -0.0653 -0.2467 0.1468 0.032 Uiso 1 1 calc R
C39 C -0.0747(6) -0.2589(5) 0.10409(14) 0.0336(16) Uani 1 1 d .
H39A H -0.0228 -0.2773 0.0991 0.040 Uiso 1 1 calc R
H39B H -0.1393 -0.3227 0.1073 0.040 Uiso 1 1 calc R
C40 C -0.0884(4) -0.2029(4) 0.07983(9) 0.0383(17) Uani 1 1 d G
C41 C -0.1859(3) -0.2261(3) 0.07255(10) 0.0392(17) Uani 1 1 d G
H41 H -0.2427 -0.2780 0.0821 0.047 Uiso 1 1 calc R
C42 C -0.2005(3) -0.1733(4) 0.05129(10) 0.052(2) Uani 1 1 d G
H42 H -0.2672 -0.1891 0.0463 0.062 Uiso 1 1 calc R
C43 C -0.1174(5) -0.0973(4) 0.03730(9) 0.051(2) Uani 1 1 d G
H43 H -0.1273 -0.0612 0.0228 0.061 Uiso 1 1 calc R
C44 C -0.0198(4) -0.0742(4) 0.04457(10) 0.060(3) Uani 1 1 d G
H44 H 0.0370 -0.0223 0.0350 0.072 Uiso 1 1 calc R
C45 C -0.0053(3) -0.1270(4) 0.06584(11) 0.0471(19) Uani 1 1 d G
H45 H 0.0614 -0.1112 0.0708 0.056 Uiso 1 1 calc R
N100 N 0.6118(5) 0.6651(5) 0.12766(14) 0.0514(18) Uani 1 1 d D
O100 O 0.6978(4) 0.6982(5) 0.13755(12) 0.0520(15) Uani 1 1 d D
O101 O 0.5944(5) 0.7154(5) 0.10905(14) 0.0643(17) Uani 1 1 d D
O102 O 0.5364(5) 0.5785(5) 0.13544(15) 0.075(2) Uani 1 1 d D
N200 N 0.4180(13) 0.4180(13) 0.0000 0.084(4) Uani 1 2 d S
O200 O 0.3318(8) 0.3318(8) 0.0000 0.131(6) Uani 1 2 d S
O201 O 0.4704(6) 0.4345(7) 0.01948(18) 0.090(3) Uani 1 1 d .
N300 N 0.0802(6) 0.1586(6) 0.1644(2) 0.032(2) Uani 0.50 1 d PD
O300 O 0.1727(5) 0.1890(9) 0.16121(16) 0.125(5) Uani 1 1 d DU
O301 O 0.0601(9) 0.2330(7) 0.1653(3) 0.073(4) Uani 0.50 1 d PD
O302 O 0.0000 0.0672(4) 0.1667 0.0314(14) Uani 1 2 d SD
O1S O 0.3259(7) 0.3888(6) 0.14306(14) 0.078(2) Uani 1 1 d .
O2S O 0.1443(6) 0.4049(7) 0.00543(15) 0.077(2) Uani 1 1 d .
O3S O 0.1654(10) 0.4232(11) 0.12305(19) 0.143(5) Uani 1 1 d U
O4S O 0.1195(9) 0.6752(6) 0.16888(19) 0.109(4) Uani 1 1 d .
O5S O 0.0525(8) 0.1989(8) 0.0055(2) 0.124(4) Uani 1 1 d .
O6S O 0.1847(9) 0.1794(9) 0.0338(3) 0.139(4) Uani 1 1 d .
O7S O 0.4586(6) 0.2616(8) 0.04138(17) 0.093(3) Uani 1 1 d .
O8S O 0.2695(16) 0.6468(8) 0.1451(3) 0.215(9) Uani 1 1 d U
O9S O 0.3758(4) 0.2435(4) 0.16847(11) 0.0422(12) Uani 1 1 d .
O10S O 0.7103(4) 0.9273(5) 0.11180(12) 0.0495(13) Uani 1 1 d .
O11S O 0.2988(4) 0.1484(4) 0.07548(12) 0.0513(15) Uani 1 1 d .
O12S O 0.7394(6) 0.1163(6) 0.13497(13) 0.0649(17) Uani 1 1 d .
O13S O 0.5730(7) 0.2619(8) 0.17077(16) 0.090(3) Uani 1 1 d .
O14S O 0.915(2) 0.3397(16) 0.1368(5) 0.308(13) Uani 1 1 d U
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'
Pr Pr -0.2180 2.8214 '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 Pr1 O11S 80.95(19) . .
O6 Pr1 O4 71.43(15) . .
O11S Pr1 O4 74.54(19) . .
O6 Pr1 O10 136.88(15) . .
O11S Pr1 O10 75.72(18) . .
O4 Pr1 O10 133.21(16) . .
O6 Pr1 O2 137.81(16) . .
O11S Pr1 O2 75.99(18) . .
O4 Pr1 O2 68.62(14) . .
O10 Pr1 O2 69.66(15) . .
O6 Pr1 O9S 85.42(18) . .
O11S Pr1 O9S 138.45(18) . .
O4 Pr1 O9S 136.61(17) . .
O10 Pr1 O9S 88.57(17) . .
O2 Pr1 O9S 134.12(16) . .
O6 Pr1 O300 137.2(2) . .
O11S Pr1 O300 141.0(2) . .
O4 Pr1 O300 106.2(3) . .
O10 Pr1 O300 76.9(3) . .
O2 Pr1 O300 68.77(19) . .
O9S Pr1 O300 67.1(2) . .
O6 Pr1 O8 68.99(15) . .
O11S Pr1 O8 71.2(2) . .
O4 Pr1 O8 130.61(17) . .
O10 Pr1 O8 69.33(15) . .
O2 Pr1 O8 132.27(16) . .
O9S Pr1 O8 67.29(18) . .
O300 Pr1 O8 122.8(3) . .
O6 Pr1 O1S 71.5(2) . .
O11S Pr1 O1S 138.7(2) . .
O4 Pr1 O1S 67.94(19) . .
O10 Pr1 O1S 144.3(2) . .
O2 Pr1 O1S 104.7(2) . .
O9S Pr1 O1S 70.09(19) . .
O300 Pr1 O1S 68.6(3) . .
O8 Pr1 O1S 122.9(2) . .
N10 Cu1 O2 90.0(2) . .
N10 Cu1 O1 173.6(2) . .
O2 Cu1 O1 85.72(18) . .
N10 Cu1 N9 81.9(2) . .
O2 Cu1 N9 171.8(2) . .
O1 Cu1 N9 102.46(19) . .
N2 Cu2 O4 90.8(2) . .
N2 Cu2 O3 172.7(2) . .
O4 Cu2 O3 85.05(19) . .
N2 Cu2 N1 82.2(2) . .
O4 Cu2 N1 173.0(2) . .
O3 Cu2 N1 102.0(2) . .
N4 Cu3 O6 92.3(2) . .
N4 Cu3 O5 173.4(3) . .
O6 Cu3 O5 86.5(2) . .
N4 Cu3 N3 83.2(2) . .
O6 Cu3 N3 173.4(3) . .
O5 Cu3 N3 97.4(2) . .
N6 Cu4 O8 91.3(2) . .
N6 Cu4 O7 171.1(3) . .
O8 Cu4 O7 84.16(19) . .
N6 Cu4 N5 82.8(2) . .
O8 Cu4 N5 171.6(3) . .
O7 Cu4 N5 100.8(2) . .
O10 Cu5 N8 91.0(2) . .
O10 Cu5 O9 84.85(19) . .
N8 Cu5 O9 170.0(2) . .
O10 Cu5 N7 169.2(2) . .
N8 Cu5 N7 81.6(2) . .
O9 Cu5 N7 103.6(2) . .
C2 N1 Cu2 112.3(4) . .
C1 N2 O2 115.5(5) . .
C1 N2 Cu2 119.9(4) . .
O2 N2 Cu2 124.6(4) . .
C11 N3 Cu3 110.9(4) . .
C10 N4 O4 115.6(5) . .
C10 N4 Cu3 118.4(5) . .
O4 N4 Cu3 125.7(4) . .
C20 N5 Cu4 111.5(4) . .
C19 N6 O6 113.2(5) . .
C19 N6 Cu4 120.6(5) . .
O6 N6 Cu4 124.8(4) . .
C29 N7 Cu5 110.2(4) . .
C28 N8 O8 116.1(6) . .
C28 N8 Cu5 117.7(5) . .
O8 N8 Cu5 126.0(4) . .
C38 N9 Cu1 108.7(4) . .
C37 N10 O10 114.7(5) . .
C37 N10 Cu1 118.0(4) . .
O10 N10 Cu1 126.9(4) . .
C1 O1 Cu1 107.4(4) . .
N2 O2 Cu1 108.0(3) . .
N2 O2 Pr1 123.5(3) . .
Cu1 O2 Pr1 125.0(2) . .
C10 O3 Cu2 106.6(4) . .
N4 O4 Cu2 107.8(4) . .
N4 O4 Pr1 121.7(4) . .
Cu2 O4 Pr1 126.5(2) . .
C19 O5 Cu3 106.5(4) . .
N6 O6 Cu3 107.9(4) . .
N6 O6 Pr1 126.3(4) . .
Cu3 O6 Pr1 125.8(2) . .
C28 O7 Cu4 108.0(4) . .
N8 O8 Cu4 108.4(4) . .
N8 O8 Pr1 124.5(4) . .
Cu4 O8 Pr1 126.6(2) . .
C37 O9 Cu5 107.7(4) . .
N10 O10 Cu5 109.3(3) . .
N10 O10 Pr1 122.7(3) . .
Cu5 O10 Pr1 128.0(2) . .
N2 C1 O1 123.3(6) . .
N2 C1 C2 116.2(5) . .
O1 C1 C2 120.4(6) . .
N1 C2 C1 109.2(5) . .
N1 C2 C3 113.5(7) . .
C1 C2 C3 110.6(6) . .
C2 C3 C4 113.4(6) . .
C5 C4 C9 120.0 . .
C5 C4 C3 118.8(4) . .
C9 C4 C3 121.2(4) . .
C6 C5 C4 120.0 . .
C7 C6 C5 120.0 . .
C6 C7 C8 120.0 . .
C7 C8 C9 120.0 . .
C8 C9 C4 120.0 . .
N4 C10 O3 123.7(6) . .
N4 C10 C11 115.6(6) . .
O3 C10 C11 120.6(6) . .
N3 C11 C10 107.9(5) . .
N3 C11 C12 113.2(6) . .
C10 C11 C12 112.7(5) . .
C13 C12 C11 112.5(5) . .
C14 C13 C18 120.0 . .
C14 C13 C12 120.3(4) . .
C18 C13 C12 119.7(4) . .
C13 C14 C15 120.0 . .
C14 C15 C16 120.0 . .
C17 C16 C15 120.0 . .
C16 C17 C18 120.0 . .
C17 C18 C13 120.0 . .
O5 C19 N6 125.3(6) . .
O5 C19 C20 118.5(6) . .
N6 C19 C20 116.2(6) . .
C19 C20 C21 109.0(6) . .
C19 C20 N5 108.0(5) . .
C21 C20 N5 112.3(6) . .
C20 C21 C22 116.5(6) . .
C23 C22 C27 120.0 . .
C23 C22 C21 117.6(5) . .
C27 C22 C21 122.2(5) . .
C22 C23 C24 120.0 . .
C23 C24 C25 120.0 . .
C26 C25 C24 120.0 . .
C25 C26 C27 120.0 . .
C26 C27 C22 120.0 . .
N8 C28 O7 122.6(6) . .
N8 C28 C29 116.6(6) . .
O7 C28 C29 120.6(6) . .
N7 C29 C28 106.6(5) . .
N7 C29 C30 111.4(6) . .
C28 C29 C30 109.4(6) . .
C31 C30 C29 112.6(5) . .
C32 C31 C36 120.0 . .
C32 C31 C30 118.7(4) . .
C36 C31 C30 121.3(4) . .
C33 C32 C31 120.0 . .
C32 C33 C34 120.0 . .
C35 C34 C33 120.0 . .
C34 C35 C36 120.0 . .
C35 C36 C31 120.0 . .
O9 C37 N10 123.4(6) . .
O9 C37 C38 121.4(5) . .
N10 C37 C38 115.2(5) . .
N9 C38 C39 111.3(5) . .
N9 C38 C37 106.8(5) . .
C39 C38 C37 112.3(5) . .
C40 C39 C38 114.2(5) . .
C41 C40 C45 120.0 . .
C41 C40 C39 118.7(4) . .
C45 C40 C39 121.2(4) . .
C40 C41 C42 120.0 . .
C43 C42 C41 120.0 . .
C42 C43 C44 120.0 . .
C45 C44 C43 120.0 . .
C44 C45 C40 120.0 . .
O100 N100 O101 121.0(7) . .
O100 N100 O102 121.2(7) . .
O101 N100 O102 117.7(7) . .
O201 N200 O201 127(2) . 4
O201 N200 O200 116.4(10) . .
O201 N200 O200 116.4(10) 4 .
O300 N300 O301 112.9(9) . .
O300 N300 O302 132.6(9) . .
O301 N300 O302 114.5(8) . .
N300 O300 Pr1 137.7(7) . .
N300 O301 O301 101.8(6) . 5
N300 O302 N300 107.4(9) . 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O6 2.459(5) .
Pr1 O11S 2.497(5) .
Pr1 O4 2.497(5) .
Pr1 O10 2.509(4) .
Pr1 O2 2.518(4) .
Pr1 O9S 2.524(5) .
Pr1 O300 2.531(7) .
Pr1 O8 2.534(4) .
Pr1 O1S 2.600(6) .
Cu1 N10 1.910(5) .
Cu1 O2 1.916(4) .
Cu1 O1 1.932(4) .
Cu1 N9 2.006(5) .
Cu2 N2 1.896(5) .
Cu2 O4 1.924(5) .
Cu2 O3 1.949(5) .
Cu2 N1 2.015(7) .
Cu3 N4 1.894(6) .
Cu3 O6 1.910(5) .
Cu3 O5 1.914(5) .
Cu3 N3 1.986(6) .
Cu4 N6 1.868(6) .
Cu4 O8 1.924(5) .
Cu4 O7 1.940(5) .
Cu4 N5 2.022(6) .
Cu5 O10 1.909(5) .
Cu5 N8 1.912(6) .
Cu5 O9 1.939(5) .
Cu5 N7 2.010(6) .
N1 C2 1.476(9) .
N2 C1 1.288(9) .
N2 O2 1.407(7) .
N3 C11 1.478(8) .
N4 C10 1.290(9) .
N4 O4 1.390(7) .
N5 C20 1.515(8) .
N6 C19 1.298(9) .
N6 O6 1.423(7) .
N7 C29 1.475(9) .
N8 C28 1.282(8) .
N8 O8 1.378(7) .
N9 C38 1.502(7) .
N10 C37 1.297(8) .
N10 O10 1.390(7) .
O1 C1 1.307(8) .
O3 C10 1.298(8) .
O5 C19 1.297(8) .
O7 C28 1.291(8) .
O9 C37 1.292(8) .
C1 C2 1.507(9) .
C2 C3 1.516(10) .
C3 C4 1.520(7) .
C4 C5 1.3900 .
C4 C9 1.3900 .
C5 C6 1.3900 .
C6 C7 1.3900 .
C7 C8 1.3900 .
C8 C9 1.3900 .
C10 C11 1.520(9) .
C11 C12 1.536(9) .
C12 C13 1.520(7) .
C13 C14 1.3900 .
C13 C18 1.3900 .
C14 C15 1.3900 .
C15 C16 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C19 C20 1.507(9) .
C20 C21 1.511(11) .
C21 C22 1.523(8) .
C22 C23 1.3900 .
C22 C27 1.3900 .
C23 C24 1.3900 .
C24 C25 1.3900 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C28 C29 1.522(9) .
C29 C30 1.536(11) .
C30 C31 1.522(9) .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C34 C35 1.3900 .
C35 C36 1.3900 .
C37 C38 1.535(9) .
C38 C39 1.526(9) .
C39 C40 1.525(8) .
C40 C41 1.3900 .
C40 C45 1.3900 .
C41 C42 1.3900 .
C42 C43 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
N100 O100 1.240(8) .
N100 O101 1.292(9) .
N100 O102 1.298(8) .
N200 O201 1.178(11) .
N200 O201 1.178(11) 4
N200 O200 1.31(2) .
N300 O300 1.252(9) .
N300 O301 1.313(10) .
N300 O302 1.319(8) .
O301 O301 1.59(3) 5
O302 N300 1.319(8) 5
