#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:26:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179246 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/66/4316662.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_4316662
loop_
_publ_author_name
'Arpita Jana'
'Samit Majumder'
'Luca Carrella'
'Malabika Nayak'
'Thomas Weyhermueller'
'Supriya Dutta'
'Dieter Schollmeyer'
'Eva Rentschler'
'Rajesh Koner'
'Sasankasekhar Mohanta'
_publ_section_title
;
 Syntheses, Structures, and Magnetic Properties of Diphenoxo-Bridged
 CuIILnIII and NiII(Low-Spin)LnIII Compounds Derived from a Compartmental
 Ligand (Ln = Ce-Yb)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9012
_journal_page_last               9025
_journal_paper_doi               10.1021/ic101445n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C24 H21 Cu N5 O14 Pr'
_chemical_formula_weight         807.91
_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                 116.896(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5748(6)
_cell_length_b                   14.1728(6)
_cell_length_c                   15.7861(7)
_cell_measurement_temperature    296(2)
_cell_volume                     2908.1(2)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  'SHELXTL (Bruker, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(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       'φ and ω 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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55083
_diffrn_reflns_theta_full        30.75
_diffrn_reflns_theta_max         30.75
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    2.465
_exptl_absorpt_correction_T_max  0.7087
_exptl_absorpt_correction_T_min  0.6384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         9045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0349
_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)+(0.1000P)²+0.3800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                6969
_reflns_number_total             9045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101445n_si_001_02.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316662
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
Cu1 Cu 0.44972(3) 0.20177(3) 0.11408(3) 0.03146(11) Uani 1 1 d . . .
O1 O 0.36857(18) 0.31200(16) 0.09402(18) 0.0312(5) Uani 1 1 d . . .
Pr1 Pr 0.207186(13) 0.257754(12) 0.101685(12) 0.02622(7) Uani 1 1 d . . .
C2 C 0.4030(3) 0.3998(2) 0.1013(2) 0.0287(6) Uani 1 1 d . . .
C3 C 0.3349(3) 0.4728(2) 0.0953(3) 0.0348(7) Uani 1 1 d . . .
C4 C 0.3641(3) 0.5664(3) 0.1026(3) 0.0437(9) Uani 1 1 d . . .
H4 H 0.3181 0.6137 0.0985 0.052 Uiso 1 1 calc R . .
C5 C 0.4623(3) 0.5896(3) 0.1159(3) 0.0508(10) Uani 1 1 d . . .
H5 H 0.4821 0.6526 0.1213 0.061 Uiso 1 1 calc R . .
C6 C 0.5302(3) 0.5205(3) 0.1210(3) 0.0442(9) Uani 1 1 d . . .
H6 H 0.5957 0.5370 0.1298 0.053 Uiso 1 1 calc R . .
C7 C 0.5019(3) 0.4246(3) 0.1131(3) 0.0346(7) Uani 1 1 d . . .
C8 C 0.5774(3) 0.3564(3) 0.1194(3) 0.0414(8) Uani 1 1 d . . .
H8 H 0.6393 0.3796 0.1243 0.050 Uiso 1 1 calc R . .
N9 N 0.5678(3) 0.2673(2) 0.1190(3) 0.0425(8) Uani 1 1 d . . .
C10 C 0.6374(6) 0.2044(5) 0.1021(5) 0.0313(13) Uiso 0.50 1 d P . .
C10' C 0.6613(6) 0.1975(5) 0.1554(6) 0.0377(15) Uiso 0.50 1 d P . .
C11 C 0.7474(4) 0.2365(3) 0.1327(4) 0.0529(11) Uani 1 1 d . . .
H11 H 0.7675 0.3032 0.1404 0.064 Uiso 1 1 calc R . .
C12 C 0.8201(5) 0.1578(5) 0.1393(7) 0.117(3) Uani 1 1 d . . .
H12 H 0.8864 0.1759 0.1424 0.140 Uiso 1 1 calc R . .
C13 C 0.8159(8) 0.0766(7) 0.1771(7) 0.051(2) Uiso 0.50 1 d P . .
H13 H 0.8774 0.0456 0.2255 0.061 Uiso 0.50 1 calc PR . .
C13' C 0.7883(7) 0.0604(6) 0.1155(6) 0.0459(18) Uiso 0.50 1 d P . .
H13' H 0.8199 0.0162 0.0888 0.055 Uiso 0.50 1 calc PR . .
C14 C 0.7012(3) 0.0336(3) 0.1419(4) 0.0609(13) Uani 1 1 d . . .
C15 C 0.6438(5) 0.1197(5) 0.1640(5) 0.0411(14) Uiso 0.58 1 d P . .
C15' C 0.6160(6) 0.1061(5) 0.1004(5) 0.0254(13) Uiso 0.42 1 d P . .
N16 N 0.5310(3) 0.0910(3) 0.1308(3) 0.0560(11) Uani 1 1 d . . .
C17 C 0.5044(3) 0.0063(3) 0.1394(3) 0.0474(10) Uani 1 1 d . . .
H17 H 0.5513 -0.0416 0.1475 0.057 Uiso 1 1 calc R . .
C18 C 0.4089(3) -0.0203(2) 0.1376(3) 0.0332(7) Uani 1 1 d . . .
C19 C 0.3938(3) -0.1182(2) 0.1454(3) 0.0383(8) Uani 1 1 d . . .
H19 H 0.4454 -0.1607 0.1522 0.046 Uiso 1 1 calc R . .
C20 C 0.3053(3) -0.1504(3) 0.1429(3) 0.0428(9) Uani 1 1 d . . .
H20 H 0.2962 -0.2149 0.1467 0.051 Uiso 1 1 calc R . .
C21 C 0.2272(3) -0.0880(2) 0.1347(3) 0.0383(8) Uani 1 1 d . . .
H21 H 0.1669 -0.1109 0.1338 0.046 Uiso 1 1 calc R . .
C22 C 0.2404(3) 0.0077(2) 0.1279(3) 0.0303(6) Uani 1 1 d . . .
C23 C 0.3315(3) 0.0435(2) 0.1292(2) 0.0304(6) Uani 1 1 d . . .
O24 O 0.33788(19) 0.13709(16) 0.12199(19) 0.0342(5) Uani 1 1 d . . .
O25 O 0.23982(19) 0.44213(16) 0.08392(19) 0.0353(5) Uani 1 1 d . . .
C26 C 0.1601(3) 0.5138(3) 0.0583(3) 0.0383(8) Uani 1 1 d . . .
H26A H 0.1872 0.5675 0.1004 0.046 Uiso 1 1 calc R . .
H26B H 0.1028 0.4884 0.0665 0.046 Uiso 1 1 calc R . .
C27 C 0.1223(4) 0.5460(4) -0.0426(3) 0.0551(11) Uani 1 1 d . . .
H27A H 0.1769 0.5776 -0.0493 0.083 Uiso 1 1 calc R . .
H27B H 0.0656 0.5886 -0.0589 0.083 Uiso 1 1 calc R . .
H27C H 0.1002 0.4923 -0.0842 0.083 Uiso 1 1 calc R . .
O28 O 0.16823(18) 0.07470(16) 0.11833(19) 0.0328(5) Uani 1 1 d . . .
C29 C 0.0782(3) 0.0418(3) 0.1271(3) 0.0375(8) Uani 1 1 d . . .
H29A H 0.0531 -0.0158 0.0908 0.045 Uiso 1 1 calc R . .
H29B H 0.0242 0.0888 0.1005 0.045 Uiso 1 1 calc R . .
C30 C 0.1014(4) 0.0236(3) 0.2282(3) 0.0531(11) Uani 1 1 d . . .
H30A H 0.1608 -0.0164 0.2573 0.080 Uiso 1 1 calc R . .
H30B H 0.0436 -0.0068 0.2301 0.080 Uiso 1 1 calc R . .
H30C H 0.1149 0.0824 0.2619 0.080 Uiso 1 1 calc R . .
N40 N 0.0863(2) 0.3162(2) 0.2066(2) 0.0354(6) Uani 1 1 d . . .
O41 O 0.1541(2) 0.36925(19) 0.2036(2) 0.0417(6) Uani 1 1 d . . .
O42 O 0.0599(3) 0.24612(18) 0.1518(3) 0.0452(7) Uani 1 1 d . . .
O43 O 0.0467(2) 0.3329(3) 0.2588(2) 0.0562(8) Uani 1 1 d . . .
N50 N 0.3415(3) 0.2640(2) 0.3217(3) 0.0366(7) Uani 1 1 d . . .
O51 O 0.2719(2) 0.2032(2) 0.2879(3) 0.0538(8) Uani 1 1 d . . .
O52 O 0.3625(2) 0.3080(2) 0.26325(19) 0.0445(6) Uani 1 1 d . . .
O53 O 0.3890(3) 0.2809(3) 0.4067(2) 0.0646(9) Uani 1 1 d . . .
N60 N -0.0109(3) 0.2678(2) -0.0574(3) 0.0394(7) Uani 1 1 d . . .
O61 O 0.0435(2) 0.33990(19) -0.0193(2) 0.0460(7) Uani 1 1 d . . .
O62 O 0.0329(2) 0.18911(18) -0.0318(2) 0.0389(6) Uani 1 1 d . . .
O63 O -0.1014(3) 0.2752(3) -0.1147(3) 0.0635(10) Uani 1 1 d . . .
O70 O 0.1987(3) 0.2384(3) -0.0597(3) 0.0685(12) 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'
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
_geom_angle_publ_flag
O1 Cu1 N16 178.43(16) . . ?
O1 Cu1 O24 85.45(10) . . ?
N16 Cu1 O24 95.16(12) . . ?
O1 Cu1 N9 95.05(12) . . ?
N16 Cu1 N9 84.49(14) . . ?
O24 Cu1 N9 174.59(15) . . ?
O1 Cu1 Pr1 43.53(7) . . ?
N16 Cu1 Pr1 137.08(10) . . ?
O24 Cu1 Pr1 41.92(7) . . ?
N9 Cu1 Pr1 138.22(10) . . ?
C2 O1 Cu1 125.1(2) . . ?
C2 O1 Pr1 127.2(2) . . ?
Cu1 O1 Pr1 105.35(9) . . ?
O24 Pr1 O70 74.76(12) . . ?
O24 Pr1 O1 62.44(7) . . ?
O70 Pr1 O1 66.70(10) . . ?
O24 Pr1 O61 144.50(9) . . ?
O70 Pr1 O61 72.02(12) . . ?
O1 Pr1 O61 113.49(9) . . ?
O24 Pr1 O42 127.54(8) . . ?
O70 Pr1 O42 129.19(11) . . ?
O1 Pr1 O42 160.91(9) . . ?
O61 Pr1 O42 68.78(10) . . ?
O24 Pr1 O41 139.94(9) . . ?
O70 Pr1 O41 143.13(12) . . ?
O1 Pr1 O41 112.78(8) . . ?
O61 Pr1 O41 75.45(9) . . ?
O42 Pr1 O41 48.44(8) . . ?
O24 Pr1 O52 77.69(9) . . ?
O70 Pr1 O52 129.80(10) . . ?
O1 Pr1 O52 63.45(8) . . ?
O61 Pr1 O52 134.62(9) . . ?
O42 Pr1 O52 100.86(9) . . ?
O41 Pr1 O52 66.62(9) . . ?
O24 Pr1 O62 104.77(8) . . ?
O70 Pr1 O62 64.03(10) . . ?
O1 Pr1 O62 130.71(8) . . ?
O61 Pr1 O62 48.61(8) . . ?
O42 Pr1 O62 65.98(9) . . ?
O41 Pr1 O62 105.56(8) . . ?
O52 Pr1 O62 165.36(8) . . ?
O24 Pr1 O25 121.53(7) . . ?
O70 Pr1 O25 86.00(11) . . ?
O1 Pr1 O25 59.21(7) . . ?
O61 Pr1 O25 68.32(8) . . ?
O42 Pr1 O25 107.54(8) . . ?
O41 Pr1 O25 65.95(8) . . ?
O52 Pr1 O25 73.93(9) . . ?
O62 Pr1 O25 115.15(8) . . ?
O24 Pr1 O28 60.32(7) . . ?
O70 Pr1 O28 94.48(11) . . ?
O1 Pr1 O28 122.62(7) . . ?
O61 Pr1 O28 110.10(8) . . ?
O42 Pr1 O28 70.77(7) . . ?
O41 Pr1 O28 112.86(8) . . ?
O52 Pr1 O28 107.04(8) . . ?
O62 Pr1 O28 63.56(8) . . ?
O25 Pr1 O28 178.14(7) . . ?
O24 Pr1 O51 78.22(9) . . ?
O70 Pr1 O51 152.47(13) . . ?
O1 Pr1 O51 105.00(9) . . ?
O61 Pr1 O51 132.46(9) . . ?
O42 Pr1 O51 65.85(10) . . ?
O41 Pr1 O51 64.33(9) . . ?
O52 Pr1 O51 46.62(9) . . ?
O62 Pr1 O51 119.21(8) . . ?
O25 Pr1 O51 113.04(9) . . ?
O28 Pr1 O51 67.16(9) . . ?
O24 Pr1 Cu1 31.33(5) . . ?
O70 Pr1 Cu1 67.74(9) . . ?
O1 Pr1 Cu1 31.12(5) . . ?
O61 Pr1 Cu1 135.42(7) . . ?
O42 Pr1 Cu1 155.16(7) . . ?
O41 Pr1 Cu1 131.97(6) . . ?
O52 Pr1 Cu1 66.88(6) . . ?
O62 Pr1 Cu1 122.44(6) . . ?
O25 Pr1 Cu1 90.24(5) . . ?
O28 Pr1 Cu1 91.61(5) . . ?
O51 Pr1 Cu1 91.53(6) . . ?
O1 C2 C3 117.1(3) . . ?
O1 C2 C7 124.7(3) . . ?
C3 C2 C7 118.3(3) . . ?
C4 C3 O25 124.4(3) . . ?
C4 C3 C2 121.2(3) . . ?
O25 C3 C2 114.4(3) . . ?
C3 C4 C5 119.9(4) . . ?
C6 C5 C4 120.5(4) . . ?
C5 C6 C7 120.6(4) . . ?
C6 C7 C2 119.5(4) . . ?
C6 C7 C8 117.3(3) . . ?
C2 C7 C8 123.2(3) . . ?
N9 C8 C7 126.1(3) . . ?
C8 N9 C10 121.5(4) . . ?
C8 N9 C10' 123.3(4) . . ?
C10 N9 C10' 28.7(3) . . ?
C8 N9 Cu1 125.1(3) . . ?
C10 N9 Cu1 112.3(3) . . ?
C10' N9 Cu1 108.9(3) . . ?
C10' C10 C15' 83.3(9) . . ?
C10' C10 N9 83.3(9) . . ?
C15' C10 N9 115.8(6) . . ?
C10' C10 C11 78.2(9) . . ?
C15' C10 C11 119.3(6) . . ?
N9 C10 C11 118.5(5) . . ?
C10' C10 C15 47.3(8) . . ?
C15' C10 C15 36.1(4) . . ?
N9 C10 C15 102.1(5) . . ?
C11 C10 C15 106.4(6) . . ?
C10 C10' C15 103.8(10) . . ?
C10 C10' C15' 67.4(8) . . ?
C15 C10' C15' 36.6(5) . . ?
C10 C10' C11 73.3(8) . . ?
C15 C10' C11 127.7(7) . . ?
C15' C10' C11 110.9(6) . . ?
C10 C10' N9 68.0(8) . . ?
C15 C10' N9 116.4(7) . . ?
C15' C10' N9 104.2(6) . . ?
C11 C10' N9 110.5(5) . . ?
C12 C11 C10 114.0(5) . . ?
C12 C11 C10' 109.6(5) . . ?
C10 C11 C10' 28.5(3) . . ?
C13 C12 C13' 37.5(5) . . ?
C13 C12 C11 120.4(6) . . ?
C13' C12 C11 123.6(6) . . ?
C13' C13 C12 79.8(10) . . ?
C13' C13 C14 69.2(9) . . ?
C12 C13 C14 115.3(8) . . ?
C13 C13' C12 62.7(9) . . ?
C13 C13' C14 78.1(9) . . ?
C12 C13' C14 111.6(7) . . ?
C15' C14 C13' 109.2(5) . . ?
C15' C14 C15 34.1(3) . . ?
C13' C14 C15 116.3(5) . . ?
C15' C14 C13 114.2(5) . . ?
C13' C14 C13 32.7(4) . . ?
C15 C14 C13 101.4(5) . . ?
C15' C15 C10' 94.8(8) . . ?
C15' C15 C10 66.1(7) . . ?
C10' C15 C10 28.9(5) . . ?
C15' C15 N16 72.3(7) . . ?
C10' C15 N16 118.2(7) . . ?
C10 C15 N16 104.1(5) . . ?
C15' C15 C14 67.5(6) . . ?
C10' C15 C14 122.4(7) . . ?
C10 C15 C14 110.2(5) . . ?
N16 C15 C14 107.9(5) . . ?
C15 C15' C10 77.9(7) . . ?
C15 C15' C14 78.4(7) . . ?
C10 C15' C14 121.7(6) . . ?
C15 C15' N16 72.9(6) . . ?
C10 C15' N16 109.4(6) . . ?
C14 C15' N16 113.0(5) . . ?
C15 C15' C10' 48.6(6) . . ?
C10 C15' C10' 29.4(4) . . ?
C14 C15' C10' 105.6(6) . . ?
N16 C15' C10' 98.2(5) . . ?
C17 N16 C15' 119.2(4) . . ?
C17 N16 C15 122.5(4) . . ?
C15' N16 C15 34.8(4) . . ?
C17 N16 Cu1 125.7(3) . . ?
C15' N16 Cu1 112.3(3) . . ?
C15 N16 Cu1 109.3(3) . . ?
N16 C17 C18 125.4(3) . . ?
C23 C18 C19 119.3(3) . . ?
C23 C18 C17 124.4(3) . . ?
C19 C18 C17 116.3(3) . . ?
C20 C19 C18 120.7(3) . . ?
C19 C20 C21 121.0(3) . . ?
C22 C21 C20 119.4(3) . . ?
O28 C22 C21 124.2(3) . . ?
O28 C22 C23 114.8(3) . . ?
C21 C22 C23 121.0(3) . . ?
O24 C23 C18 124.2(3) . . ?
O24 C23 C22 117.2(3) . . ?
C18 C23 C22 118.6(3) . . ?
C23 O24 Cu1 124.9(2) . . ?
C23 O24 Pr1 128.1(2) . . ?
Cu1 O24 Pr1 106.75(9) . . ?
C3 O25 C26 116.3(3) . . ?
C3 O25 Pr1 120.3(2) . . ?
C26 O25 Pr1 123.3(2) . . ?
O25 C26 C27 111.7(3) . . ?
C22 O28 C29 116.5(3) . . ?
C22 O28 Pr1 119.49(18) . . ?
C29 O28 Pr1 123.77(19) . . ?
O28 C29 C30 112.2(3) . . ?
O43 N40 O41 121.8(3) . . ?
O43 N40 O42 121.6(3) . . ?
O41 N40 O42 116.6(3) . . ?
N40 O41 Pr1 96.77(19) . . ?
N40 O42 Pr1 96.9(2) . . ?
O53 N50 O51 123.3(4) . . ?
O53 N50 O52 120.1(4) . . ?
O51 N50 O52 116.6(3) . . ?
N50 O51 Pr1 94.7(2) . . ?
N50 O52 Pr1 100.9(2) . . ?
O63 N60 O62 122.4(3) . . ?
O63 N60 O61 121.1(3) . . ?
O62 N60 O61 116.5(3) . . ?
N60 O61 Pr1 99.1(2) . . ?
N60 O62 Pr1 95.4(2) . . ?
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
Cu1 O1 1.898(2) . ?
Cu1 N16 1.912(3) . ?
Cu1 O24 1.923(2) . ?
Cu1 N9 1.925(3) . ?
Cu1 Pr1 3.5408(5) . ?
O1 C2 1.328(4) . ?
O1 Pr1 2.529(2) . ?
Pr1 O24 2.471(2) . ?
Pr1 O70 2.509(3) . ?
Pr1 O61 2.564(3) . ?
Pr1 O42 2.607(3) . ?
Pr1 O41 2.610(3) . ?
Pr1 O52 2.629(3) . ?
Pr1 O62 2.645(3) . ?
Pr1 O25 2.693(2) . ?
Pr1 O28 2.694(2) . ?
Pr1 O51 2.760(3) . ?
C2 C3 1.407(5) . ?
C2 C7 1.411(5) . ?
C3 C4 1.383(5) . ?
C3 O25 1.384(4) . ?
C4 C5 1.389(6) . ?
C5 C6 1.368(6) . ?
C6 C7 1.410(5) . ?
C7 C8 1.435(5) . ?
C8 N9 1.271(5) . ?
N9 C10 1.463(7) . ?
N9 C10' 1.567(8) . ?
C10 C10' 0.758(9) . ?
C10 C15' 1.425(10) . ?
C10 C11 1.521(8) . ?
C10 C15 1.523(10) . ?
C10' C15 1.154(10) . ?
C10' C15' 1.533(11) . ?
C10' C11 1.554(9) . ?
C11 C12 1.510(8) . ?
C12 C13 1.310(12) . ?
C12 C13' 1.450(11) . ?
C13 C13' 0.897(12) . ?
C13 C14 1.623(11) . ?
C13' C14 1.551(9) . ?
C14 C15' 1.514(8) . ?
C14 C15 1.605(8) . ?
C15 C15' 0.917(9) . ?
C15 N16 1.538(8) . ?
C15' N16 1.533(8) . ?
N16 C17 1.288(5) . ?
C17 C18 1.431(5) . ?
C18 C23 1.405(5) . ?
C18 C19 1.418(5) . ?
C19 C20 1.352(5) . ?
C20 C21 1.400(5) . ?
C21 C22 1.381(5) . ?
C22 O28 1.374(4) . ?
C22 C23 1.413(5) . ?
C23 O24 1.338(4) . ?
O25 C26 1.457(4) . ?
C26 C27 1.501(6) . ?
O28 C29 1.457(4) . ?
C29 C30 1.495(6) . ?
N40 O43 1.225(4) . ?
N40 O41 1.258(4) . ?
N40 O42 1.258(4) . ?
N50 O53 1.225(5) . ?
N50 O51 1.252(4) . ?
N50 O52 1.260(4) . ?
N60 O63 1.220(5) . ?
N60 O62 1.257(4) . ?
N60 O61 1.266(4) . ?
