#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:33:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179383 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/80/4328065.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_4328065
loop_
_publ_author_name
'George J. Sopasis'
'Maria Orfanoudaki'
'Pavlos Zarmpas'
'Aggelos Philippidis'
'Milosz Siczek'
'Tadeusz Lis'
'James R. O'Brien'
'Constantinos J. Milios'
_publ_section_title
;
 2-Aminoisobutyric Acid in Co(II) and Co(II)/Ln(III) Chemistry:
 Homometallic and Heterometallic Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1170
_journal_page_last               1179
_journal_paper_doi               10.1021/ic2024007
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
;        
'C36 H69 Co6 N15 O24 Pr, N5 O15 Pr, 0.41398 (Pr (N O3)3 (Cl O4)0.5/(H2 O)1.5), 
0.58602 (Co (N O3)3 (H2 O)),0.20699 (Cl O4), 0.25 (H2 O)'  
;
_chemical_formula_sum
'C36 H71.91 Cl0.416 Co6.584 N23 O51.12 Pr2.416'
_chemical_formula_weight         2388.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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            2
_cell_length_a                   14.972(4)
_cell_length_b                   14.972(4)
_cell_length_c                   22.300(9)
_cell_measurement_reflns_used    10450
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.72
_cell_volume                     4329(2)
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur PX with CCD Onyx camera'
_diffrn_measurement_method       'φ and ω'
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15892
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    2.679
_exptl_absorpt_correction_T_max  0.604
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
Analytical numeric absorption correction using a 
multifaceted crystal model based on expressions
 derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_description       plate
_exptl_crystal_F_000             2370
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4326
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0323
_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)+(0.0537P)²+1.1158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                2806
_reflns_number_total             4326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2024007_si_002_04.cif
_cod_data_source_block           complex_4
_cod_database_code               4328065
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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_group
Pr1 Pr 0.3333 0.6667 0.7500 0.03034(11) Uani 1 6 d S .
Co Co 0.57137(3) 0.81561(3) 0.82613(3) 0.04894(15) Uani 1 1 d . .
O1 O 0.50511(19) 0.82726(19) 0.7500 0.0391(8) Uani 1 2 d S .
H1 H 0.4983 0.8904 0.7500 0.047 Uiso 1 2 calc SR .
O12 O 0.44921(15) 0.66254(15) 0.82803(11) 0.0416(5) Uani 1 1 d . .
O22 O 0.37437(17) 0.51556(18) 0.87981(14) 0.0564(7) Uani 1 1 d . .
N12 N 0.6196(3) 0.7503(3) 0.8918(2) 0.0942(15) Uani 1 1 d . .
H12A H 0.6744 0.7454 0.8770 0.113 Uiso 1 1 calc R .
H12B H 0.6431 0.7941 0.9243 0.113 Uiso 1 1 calc R .
C12 C 0.4468(2) 0.6045(2) 0.87018(19) 0.0487(9) Uani 1 1 d . .
C22 C 0.5398(3) 0.6470(3) 0.9129(2) 0.0567(10) Uani 1 1 d . .
C32 C 0.5054(4) 0.6584(5) 0.9734(3) 0.1043(19) Uani 1 1 d . .
H32A H 0.4819 0.7088 0.9718 0.156 Uiso 1 1 calc R .
H32B H 0.5631 0.6822 1.0016 0.156 Uiso 1 1 calc R .
H32C H 0.4486 0.5916 0.9867 0.156 Uiso 1 1 calc R .
C42 C 0.5809(4) 0.5727(4) 0.9124(3) 0.103(2) Uani 1 1 d . .
H42A H 0.6354 0.5940 0.9425 0.154 Uiso 1 1 calc R .
H42B H 0.6090 0.5730 0.8726 0.154 Uiso 1 1 calc R .
H42C H 0.5247 0.5030 0.9216 0.154 Uiso 1 1 calc R .
N1 N 0.6918(2) 0.9671(2) 0.83280(18) 0.0658(10) Uani 1 1 d . .
C1 C 0.7418(2) 1.0503(3) 0.8431(2) 0.0564(10) Uani 1 1 d . .
C2 C 0.8052(3) 1.1590(3) 0.8585(3) 0.0885(17) Uani 1 1 d . .
H2A H 0.8252 1.2005 0.8217 0.133 Uiso 1 1 calc R .
H2B H 0.8672 1.1699 0.8797 0.133 Uiso 1 1 calc R .
H2C H 0.7658 1.1797 0.8843 0.133 Uiso 1 1 calc R .
N13 N 0.7402(4) 0.7938(4) 0.7500 0.099(2) Uani 1 2 d S .
O13 O 0.6488(2) 0.7810(3) 0.7500 0.0638(11) Uani 1 2 d S .
O23 O 0.7828(3) 0.7998(4) 0.7019(3) 0.147(2) Uani 1 1 d . .
Pr2 Pr 0.6667 0.3333 0.7500 0.03362(12) Uani 1 6 d S .
N11 N 0.5709(3) 0.4657(3) 0.7500 0.0457(10) Uani 1 2 d S .
O11 O 0.6667(2) 0.5021(2) 0.7500 0.0730(14) Uani 1 2 d S .
O21 O 0.5330(3) 0.5215(3) 0.7500 0.0594(10) Uani 1 2 d S .
O31 O 0.5173(3) 0.3694(3) 0.7500 0.0742(14) Uani 1 2 d S .
N14 N 0.6667 0.3333 0.6167(3) 0.0608(16) Uani 1 3 d S .
O14 O 0.730(2) 0.331(4) 0.6480(6) 0.143(11) Uani 0.33 1 d P .
O24 O 0.6667 0.3333 0.5630(3) 0.117(3) Uani 1 3 d S .
O34 O 0.602(2) 0.340(4) 0.6476(7) 0.142(10) Uani 0.33 1 d P .
Pr3 Pr 0.0000 1.0000 1.0000 0.0390(2) Uani 0.416(4) 6 d SP .
Co5 Co 0.0000 1.0000 1.0000 0.0390(2) Uani 0.584(4) 6 d SP .
N15 N 0.026(4) 0.845(2) 1.0010(12) 0.26(5) Uani 0.208(2) 1 d PD 1
O15 O 0.104(4) 0.830(4) 1.010(2) 0.32(4) Uani 0.208(2) 1 d PD 1
O25 O -0.048(5) 0.822(3) 0.9632(19) 0.29(4) Uani 0.208(2) 1 d PD 1
O35 O 0.0701(19) 0.8964(17) 1.0488(10) 0.107(8) Uani 0.208(2) 1 d PD 1
N16 N 0.0274(13) 0.8229(13) 0.9901(8) 0.071(6) Uani 0.292(2) 1 d PD 2
O16 O 0.0502(14) 0.7504(11) 0.9835(8) 0.124(7) Uani 0.292(2) 1 d PD 2
O26 O 0.094(3) 0.915(2) 0.9678(17) 0.33(3) Uani 0.292(2) 1 d PD 2
O36 O -0.0559(18) 0.8123(17) 1.0174(12) 0.134(12) Uani 0.292(2) 1 d PD 2
Cl1 Cl 0.0000 1.0000 0.8351(11) 0.121(12) Uani 0.1040(10) 3 d SP .
O1W O -0.0109(14) 0.9530(12) 0.8858(8) 0.069(5) Uani 0.20 1 d P .
Cl2 Cl 0.0000 1.0000 0.7695(19) 0.124(17) Uani 0.1040(10) 3 d SP .
O2W O 0.0000 1.0000 0.7500 0.13(4) Uani 0.25 6 d SP .
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'
Co Co 0.3494 0.9721 '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'
Cl Cl 0.1484 0.1585 '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
O12 Pr1 O12 76.20(9) 10_557 12_567
O12 Pr1 O12 76.20(9) 10_557 11_667
O12 Pr1 O12 76.20(9) 12_567 11_667
O12 Pr1 O12 89.13(11) 10_557 .
O12 Pr1 O12 138.26(4) 12_567 .
O12 Pr1 O12 138.26(4) 11_667 .
O12 Pr1 O12 138.26(4) 10_557 3_565
O12 Pr1 O12 89.13(11) 12_567 3_565
O12 Pr1 O12 138.26(4) 11_667 3_565
O12 Pr1 O12 76.19(9) . 3_565
O12 Pr1 O12 138.26(4) 10_557 2_665
O12 Pr1 O12 138.26(4) 12_567 2_665
O12 Pr1 O12 89.13(11) 11_667 2_665
O12 Pr1 O12 76.19(8) . 2_665
O12 Pr1 O12 76.20(8) 3_565 2_665
O12 Pr1 O1 70.19(6) 10_557 3_565
O12 Pr1 O1 68.08(6) 12_567 3_565
O12 Pr1 O1 135.41(6) 11_667 3_565
O12 Pr1 O1 70.19(6) . 3_565
O12 Pr1 O1 68.08(6) 3_565 3_565
O12 Pr1 O1 135.41(5) 2_665 3_565
O12 Pr1 O1 135.41(6) 10_557 2_665
O12 Pr1 O1 70.19(6) 12_567 2_665
O12 Pr1 O1 68.08(6) 11_667 2_665
O12 Pr1 O1 135.41(5) . 2_665
O12 Pr1 O1 70.19(6) 3_565 2_665
O12 Pr1 O1 68.08(6) 2_665 2_665
O1 Pr1 O1 119.999(2) 3_565 2_665
O12 Pr1 O1 68.08(6) 10_557 .
O12 Pr1 O1 135.41(6) 12_567 .
O12 Pr1 O1 70.19(6) 11_667 .
O12 Pr1 O1 68.08(6) . .
O12 Pr1 O1 135.41(6) 3_565 .
O12 Pr1 O1 70.19(6) 2_665 .
O1 Pr1 O1 120.001(1) 3_565 .
O1 Pr1 O1 120.000(1) 2_665 .
O12 Pr1 Co 81.73(6) 10_557 .
O12 Pr1 Co 157.44(5) 12_567 .
O12 Pr1 Co 103.11(5) 11_667 .
O12 Pr1 Co 35.42(5) . .
O12 Pr1 Co 104.62(6) 3_565 .
O12 Pr1 Co 63.64(5) 2_665 .
O1 Pr1 Co 100.17(5) 3_565 .
O1 Pr1 Co 131.06(5) 2_665 .
O1 Pr1 Co 33.55(3) . .
O12 Pr1 Co 157.44(5) 10_557 2_665
O12 Pr1 Co 103.11(5) 12_567 2_665
O12 Pr1 Co 81.72(6) 11_667 2_665
O12 Pr1 Co 104.63(6) . 2_665
O12 Pr1 Co 63.64(5) 3_565 2_665
O12 Pr1 Co 35.42(5) 2_665 2_665
O1 Pr1 Co 131.06(5) 3_565 2_665
O1 Pr1 Co 100.17(5) . 2_665
Co Pr1 Co 99.042(19) . 2_665
O12 Pr1 Co 35.42(5) 10_557 10_557
O12 Pr1 Co 104.62(6) 12_567 10_557
O12 Pr1 Co 63.64(5) 11_667 10_557
O12 Pr1 Co 81.73(6) . 10_557
O12 Pr1 Co 157.44(5) 3_565 10_557
O12 Pr1 Co 103.12(5) 2_665 10_557
O1 Pr1 Co 100.17(5) 3_565 10_557
O1 Pr1 Co 131.06(5) 2_665 10_557
O1 Pr1 Co 33.55(3) . 10_557
Co Pr1 Co 57.12(3) . 10_557
Co Pr1 Co 127.901(8) 2_665 10_557
O1 Co N1 99.30(13) . .
O1 Co N12 159.12(15) . .
N1 Co N12 98.43(13) . .
O1 Co O22 92.63(10) . 2_665
N1 Co O22 87.48(12) . 2_665
N12 Co O22 99.09(17) . 2_665
O1 Co O12 85.05(10) . .
N1 Co O12 174.74(13) . .
N12 Co O12 77.91(12) . .
O22 Co O12 89.36(9) 2_665 .
O1 Co O13 73.64(9) . .
N1 Co O13 92.27(14) . .
N12 Co O13 94.74(16) . .
O22 Co O13 166.05(10) 2_665 .
O12 Co O13 91.81(11) . .
O1 Co Pr1 43.07(7) . .
N1 Co Pr1 140.31(9) . .
N12 Co Pr1 121.11(10) . .
O22 Co Pr1 83.32(7) 2_665 .
O12 Co Pr1 43.20(6) . .
O13 Co Pr1 88.03(7) . .
Co O1 Co 114.60(13) . 10_557
Co O1 Pr1 103.38(8) . .
Co O1 Pr1 103.38(8) 10_557 .
Co O1 H1 111.6 . .
Co O1 H1 111.6 10_557 .
Pr1 O1 H1 111.6 . .
C12 O12 Co 118.3(2) . .
C12 O12 Pr1 139.1(2) . .
Co O12 Pr1 101.37(8) . .
C12 O22 Co 127.4(3) . 3_565
C22 N12 Co 115.2(2) . .
C22 N12 H12A 108.5 . .
Co N12 H12A 108.5 . .
C22 N12 H12B 108.5 . .
Co N12 H12B 108.5 . .
H12A N12 H12B 107.5 . .
O22 C12 O12 124.9(3) . .
O22 C12 C22 117.4(3) . .
O12 C12 C22 117.7(3) . .
N12 C22 C32 108.2(4) . .
N12 C22 C42 110.6(4) . .
C32 C22 C42 112.4(5) . .
N12 C22 C12 109.1(3) . .
C32 C22 C12 108.4(4) . .
C42 C22 C12 107.9(3) . .
C22 C32 H32A 109.5 . .
C22 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C22 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C22 C42 H42A 109.5 . .
C22 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C22 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C1 N1 Co 165.7(4) . .
N1 C1 C2 177.9(5) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O23 N13 O23 121.8(7) 10_557 .
O23 N13 O13 119.1(3) 10_557 .
O23 N13 O13 119.1(3) . .
N13 O13 Co 126.68(13) . .
N13 O13 Co 126.68(13) . 10_557
O14 Pr2 O14 157.6(3) 11_657 .
O14 Pr2 O14 134.2(6) 10_557 .
O14 Pr2 O14 157.6(3) 12_667 .
O14 Pr2 O14 134.2(6) 11_657 2_655
O14 Pr2 O14 157.6(3) 10_557 2_655
O14 Pr2 O14 157.6(3) 11_657 3_665
O14 Pr2 O14 157.6(3) 10_557 3_665
O14 Pr2 O14 134.2(6) 12_667 3_665
O14 Pr2 O34 178.3(4) . 10_557
O14 Pr2 O34 139.1(4) 2_655 10_557
O14 Pr2 O34 140.4(5) 3_665 10_557
O14 Pr2 O34 139.1(4) . 12_667
O14 Pr2 O34 140.4(5) 2_655 12_667
O14 Pr2 O34 178.3(4) 3_665 12_667
O14 Pr2 O34 140.4(5) . 11_657
O14 Pr2 O34 178.3(4) 2_655 11_657
O14 Pr2 O34 139.1(4) 3_665 11_657
O34 Pr2 O34 41.2(6) 10_557 11_657
O34 Pr2 O34 41.2(6) 12_667 11_657
O14 Pr2 O34 139.1(4) 11_657 .
O14 Pr2 O34 178.3(4) 10_557 .
O14 Pr2 O34 140.4(5) 12_667 .
O34 Pr2 O34 132.0(8) 10_557 .
O34 Pr2 O34 156.6(4) 12_667 .
O34 Pr2 O34 156.6(4) 11_657 .
O14 Pr2 O34 140.4(5) 11_657 3_665
O14 Pr2 O34 139.1(4) 10_557 3_665
O14 Pr2 O34 178.3(4) 12_667 3_665
O34 Pr2 O34 156.6(4) 10_557 3_665
O34 Pr2 O34 132.0(8) 12_667 3_665
O34 Pr2 O34 156.6(4) 11_657 3_665
O14 Pr2 O34 178.3(4) 11_657 2_655
O14 Pr2 O34 140.4(5) 10_557 2_655
O14 Pr2 O34 139.1(4) 12_667 2_655
O14 Pr2 O34 21.8(5) 3_665 2_655
O34 Pr2 O34 156.6(4) 10_557 2_655
O34 Pr2 O34 156.6(4) 12_667 2_655
O34 Pr2 O34 132.0(8) 11_657 2_655
O21 N11 O31 122.6(4) . .
O21 N11 O11 121.5(4) . .
O31 N11 O11 115.9(3) . .
O21 N11 Pr2 178.9(3) . .
O14 N14 O24 126.0(7) 2_655 .
O14 N14 O24 126.0(7) . .
O14 N14 O24 126.0(7) 3_665 .
O14 N14 O34 109.8(9) 3_665 3_665
O24 N14 O34 124.2(8) . 3_665
O14 N14 O34 109.8(9) 2_655 2_655
O24 N14 O34 124.2(7) . 2_655
O34 N14 O34 91.5(10) 3_665 2_655
O14 N14 O34 45.9(10) 2_655 .
O14 N14 O34 109.8(9) . .
O24 N14 O34 124.2(8) . .
O34 N14 O34 91.5(10) 3_665 .
O34 N14 O34 91.5(10) 2_655 .
O24 N14 Pr2 180.000(2) . .
O34 O14 O34 126(2) 3_665 2_655
O34 O14 N14 69.3(13) 3_665 .
O34 O14 N14 66.7(14) 2_655 .
O34 O14 O14 91.0(12) 2_655 2_655
O34 O14 O14 94.5(12) 3_665 3_665
N14 O14 O14 45.5(5) . 3_665
O14 O14 O14 60.001(15) 2_655 3_665
O34 O14 Pr2 80.8(16) 3_665 .
O34 O14 Pr2 79.6(13) 2_655 .
N14 O14 Pr2 103.1(7) . .
O14 O14 Pr2 70.3(2) 2_655 .
O14 O14 Pr2 70.3(2) 3_665 .
O14 O34 O14 114(2) 2_655 3_665
O14 O34 N14 64.8(15) 2_655 .
O14 O34 N14 62.6(12) 3_665 .
O14 O34 O34 85.8(10) 3_665 3_665
O14 O34 O34 88.6(13) 2_655 2_655
N14 O34 Pr2 100.2(9) . .
O26 Pr3 O26 111.6(8) 2_675 .
O26 Pr3 O26 180.00(2) 7_577 .
O26 Pr3 O26 179.997(8) 2_675 8_457
O26 Pr3 O26 111.6(8) 7_577 8_457
O26 Pr3 O26 111.6(8) 2_675 3_465
O26 Pr3 O26 111.6(8) . 3_465
O26 Pr3 O26 111.6(8) 7_577 9_667
O26 Pr3 O26 111.6(8) 8_457 9_667
O26 Pr3 O26 179.998(6) 3_465 9_667
O26 Pr3 O35 136.4(10) . 7_577
O26 Pr3 O35 131.2(8) 8_457 7_577
O26 Pr3 O35 116.8(11) 9_667 7_577
O26 Pr3 O35 136.4(9) 2_675 8_457
O26 Pr3 O35 116.8(12) 7_577 8_457
O26 Pr3 O35 131.2(8) 9_667 8_457
O35 Pr3 O35 102.6(7) 7_577 8_457
O26 Pr3 O35 131.2(8) 7_577 9_667
O26 Pr3 O35 116.8(11) 8_457 9_667
O26 Pr3 O35 136.4(9) 3_465 9_667
O35 Pr3 O35 102.6(7) 7_577 9_667
O35 Pr3 O35 102.6(7) 8_457 9_667
O26 Pr3 O35 131.2(8) 2_675 .
O26 Pr3 O35 136.4(10) 7_577 .
O26 Pr3 O35 116.8(11) 3_465 .
O26 Pr3 O35 63.2(11) 9_667 .
O35 Pr3 O35 180.000(12) 7_577 .
O35 Pr3 O35 77.4(7) 8_457 .
O35 Pr3 O35 77.4(7) 9_667 .
O26 Pr3 O35 116.8(11) 2_675 3_465
O26 Pr3 O35 131.2(8) . 3_465
O26 Pr3 O35 136.4(10) 9_667 3_465
O35 Pr3 O35 179.999(4) 9_667 3_465
O35 Pr3 O35 102.6(7) . 3_465
O26 Pr3 O35 116.8(12) . 2_675
O26 Pr3 O35 136.4(9) 8_457 2_675
O26 Pr3 O35 131.2(8) 3_465 2_675
O35 Pr3 O35 180.0(9) 8_457 2_675
O35 Pr3 O35 102.6(7) . 2_675
O35 Pr3 O35 102.6(7) 3_465 2_675
O35 O25 O15 63(4) 8_457 8_457
N15 O25 O15 113(3) . 8_457
O35 O25 Pr3 79(2) 8_457 .
N15 O25 Pr3 75.7(17) . .
N15 O25 Pr3 69.9(12) 8_457 .
O15 O25 Pr3 112(2) 8_457 .
O25 O35 N15 106(3) 9_667 .
O25 O35 O15 86(5) 9_667 .
O25 O35 Pr3 81(2) 9_667 .
N15 O35 Pr3 76.4(16) . .
O15 O35 Pr3 120.7(19) . .
O16 N16 O36 125.2(16) . .
O16 N16 O26 117.1(14) . .
O36 N16 O26 117.7(15) . .
O16 N16 O36 113.1(14) . 9_667
O36 N16 O36 119(2) . 9_667
O16 N16 Pr3 173.5(12) . .
O36 O26 N16 119(4) 9_667 .
O36 O26 Pr3 93(3) 9_667 .
N16 O26 Pr3 96.2(12) . .
O26 O36 N16 162(5) 8_457 .
N16 O36 N16 147(2) . 8_457
O26 O36 Pr3 73(3) 8_457 .
N16 O36 Pr3 91.5(12) . .
N16 O36 Pr3 83.4(8) 8_457 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O12 2.480(2) 10_557
Pr1 O12 2.480(2) 12_567
Pr1 O12 2.480(2) 11_667
Pr1 O12 2.480(2) .
Pr1 O12 2.480(2) 3_565
Pr1 O12 2.480(2) 2_665
Pr1 O1 2.492(3) 3_565
Pr1 O1 2.492(3) 2_665
Pr1 O1 2.492(3) .
Pr1 Co 3.5509(9) .
Pr1 Co 3.5510(9) 2_665
Pr1 Co 3.5509(9) 10_557
Co O1 2.0174(16) .
Co N1 2.080(3) .
Co N12 2.081(4) .
Co O22 2.095(3) 2_665
Co O12 2.099(2) .
Co O13 2.258(2) .
O1 Co 2.0175(16) 10_557
O1 H1 1.0000 .
O12 C12 1.268(4) .
O22 C12 1.245(4) .
O22 Co 2.095(3) 3_565
N12 C22 1.481(5) .
N12 H12A 0.9200 .
N12 H12B 0.9200 .
C12 C22 1.538(5) .
C22 C32 1.484(8) .
C22 C42 1.517(5) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
N1 C1 1.110(4) .
C1 C2 1.457(5) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
N13 O23 1.228(5) 10_557
N13 O23 1.228(5) .
N13 O13 1.283(6) .
O13 Co 2.258(2) 10_557
Pr2 O14 2.469(14) 11_657
Pr2 O14 2.469(14) 10_557
Pr2 O14 2.469(14) 12_667
Pr2 O14 2.469(14) .
Pr2 O14 2.469(14) 2_655
Pr2 O14 2.469(14) 3_665
Pr2 O34 2.498(15) 10_557
Pr2 O34 2.498(15) 12_667
Pr2 O34 2.498(15) 11_657
Pr2 O34 2.498(15) .
Pr2 O34 2.498(15) 3_665
Pr2 O34 2.498(15) 2_655
N11 O21 1.222(4) .
N11 O31 1.251(5) .
N11 O11 1.254(5) .
N14 O14 1.186(14) 2_655
N14 O14 1.186(14) .
N14 O14 1.186(14) 3_665
N14 O24 1.198(9) .
N14 O34 1.227(17) 3_665
N14 O34 1.227(17) 2_655
N14 O34 1.227(17) .
O14 O34 0.94(2) 3_665
O14 O34 1.035(18) 2_655
O14 O14 1.663(19) 2_655
O14 O14 1.663(19) 3_665
O34 O14 0.94(2) 2_655
O34 O14 1.035(18) 3_665
O34 O34 1.76(3) 3_665
O34 O34 1.76(3) 2_655
Pr3 O26 2.42(2) 2_675
Pr3 O26 2.42(2) 7_577
Pr3 O26 2.42(2) .
Pr3 O26 2.42(2) 8_457
Pr3 O26 2.42(2) 3_465
Pr3 O26 2.42(2) 9_667
Pr3 O35 2.513(19) 7_577
Pr3 O35 2.513(19) 8_457
Pr3 O35 2.513(19) 9_667
Pr3 O35 2.514(19) .
Pr3 O35 2.514(19) 3_465
Pr3 O35 2.514(19) 2_675
N15 O35 1.286(19) .
N15 O25 1.296(19) .
N15 O15 1.30(2) .
N15 O25 1.77(5) 9_667
O15 O35 1.58(5) .
O15 O25 1.77(9) 9_667
O25 O35 0.91(4) 8_457
O25 N15 1.77(5) 8_457
O25 O15 1.77(9) 8_457
O35 O25 0.91(4) 9_667
N16 O16 1.298(15) .
N16 O36 1.324(15) .
N16 O26 1.331(19) .
N16 O36 1.71(3) 9_667
O26 O36 0.61(5) 9_667
O36 O26 0.61(5) 8_457
O36 N16 1.71(3) 8_457
Cl1 O1W 1.30(3) .
Cl1 O1W 1.30(3) 3_465
Cl1 O1W 1.30(3) 2_675
Cl1 Cl2 1.46(5) .
Cl1 O2W 1.90(3) .
Cl1 Cl2 2.33(5) 10_557
O1W O1W 1.10(2) 3_465
O1W O1W 1.10(2) 2_675
Cl2 Cl2 0.87(9) 10_557
Cl2 Cl1 2.33(5) 10_557
O2W Cl2 0.44(4) 10_557
O2W Cl1 1.90(3) 10_557
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_1
_geom_torsion_site_symmetry_4
O12 Pr1 Co O1 62.40(11) 10_557 .
O12 Pr1 Co O1 74.29(16) 12_567 .
O12 Pr1 Co O1 -11.25(11) 11_667 .
O12 Pr1 Co O1 162.66(13) . .
O12 Pr1 Co O1 -159.75(10) 3_565 .
O12 Pr1 Co O1 -93.61(11) 2_665 .
O1 Pr1 Co O1 130.44(6) 3_565 .
O1 Pr1 Co O1 -83.47(5) 2_665 .
Co Pr1 Co O1 -94.79(10) 2_665 .
Co Pr1 Co O1 34.84(9) 10_557 .
O12 Pr1 Co N1 85.67(18) 10_557 .
O12 Pr1 Co N1 97.6(2) 12_567 .
O12 Pr1 Co N1 12.02(18) 11_667 .
O12 Pr1 Co N1 -174.1(2) . .
O12 Pr1 Co N1 -136.48(18) 3_565 .
O12 Pr1 Co N1 -70.35(19) 2_665 .
O1 Pr1 Co N1 153.71(18) 3_565 .
O1 Pr1 Co N1 -60.20(19) 2_665 .
O1 Pr1 Co N1 23.3(2) . .
Co Pr1 Co N1 -71.52(18) 2_665 .
Co Pr1 Co N1 58.11(18) 10_557 .
O12 Pr1 Co N12 -99.86(18) 10_557 .
O12 Pr1 Co N12 -88.0(2) 12_567 .
O12 Pr1 Co N12 -173.52(18) 11_667 .
O12 Pr1 Co N12 0.39(19) . .
O12 Pr1 Co N12 37.98(17) 3_565 .
O12 Pr1 Co N12 104.12(18) 2_665 .
O1 Pr1 Co N12 -31.82(17) 3_565 .
O1 Pr1 Co N12 114.27(18) 2_665 .
O1 Pr1 Co N12 -162.3(2) . .
Co Pr1 Co N12 102.95(17) 2_665 .
Co Pr1 Co N12 -127.42(17) 10_557 .
O12 Pr1 Co O22 163.52(9) 10_557 2_665
O12 Pr1 Co O22 175.41(15) 12_567 2_665
O12 Pr1 Co O22 89.87(10) 11_667 2_665
O12 Pr1 Co O22 -96.22(12) . 2_665
O12 Pr1 Co O22 -58.63(9) 3_565 2_665
O12 Pr1 Co O22 7.51(9) 2_665 2_665
O1 Pr1 Co O22 -128.43(8) 3_565 2_665
O1 Pr1 Co O22 17.65(9) 2_665 2_665
O1 Pr1 Co O22 101.12(12) . 2_665
Co Pr1 Co O22 6.34(8) 2_665 2_665
Co Pr1 Co O22 135.96(8) 10_557 2_665
O12 Pr1 Co O12 -100.26(14) 10_557 .
O12 Pr1 Co O12 -88.4(2) 12_567 .
O12 Pr1 Co O12 -173.91(6) 11_667 .
O12 Pr1 Co O12 37.59(10) 3_565 .
O12 Pr1 Co O12 103.73(15) 2_665 .
O1 Pr1 Co O12 -32.21(10) 3_565 .
O1 Pr1 Co O12 113.87(11) 2_665 .
O1 Pr1 Co O12 -162.66(13) . .
Co Pr1 Co O12 102.56(9) 2_665 .
Co Pr1 Co O12 -127.82(9) 10_557 .
O12 Pr1 Co O13 -5.51(9) 10_557 .
O12 Pr1 Co O13 6.37(15) 12_567 .
O12 Pr1 Co O13 -79.17(9) 11_667 .
O12 Pr1 Co O13 94.74(12) . .
O12 Pr1 Co O13 132.33(9) 3_565 .
O12 Pr1 Co O13 -161.53(9) 2_665 .
O1 Pr1 Co O13 62.53(8) 3_565 .
O1 Pr1 Co O13 -151.38(9) 2_665 .
O1 Pr1 Co O13 -67.92(12) . .
Co Pr1 Co O13 -162.70(7) 2_665 .
Co Pr1 Co O13 -33.07(8) 10_557 .
N1 Co O1 Co 83.06(15) . 10_557
N12 Co O1 Co -64.7(4) . 10_557
O22 Co O1 Co 170.94(12) 2_665 10_557
O12 Co O1 Co -99.93(13) . 10_557
O13 Co O1 Co -6.58(13) . 10_557
Pr1 Co O1 Co -111.75(16) . 10_557
N1 Co O1 Pr1 -165.19(12) . .
N12 Co O1 Pr1 47.0(4) . .
O22 Co O1 Pr1 -77.31(10) 2_665 .
O12 Co O1 Pr1 11.82(9) . .
O13 Co O1 Pr1 105.17(12) . .
O12 Pr1 O1 Co -109.03(12) 10_557 .
O12 Pr1 O1 Co -148.26(7) 12_567 .
O12 Pr1 O1 Co 168.35(11) 11_667 .
O12 Pr1 O1 Co -10.73(8) . .
O12 Pr1 O1 Co 28.49(15) 3_565 .
O12 Pr1 O1 Co 71.89(9) 2_665 .
O1 Pr1 O1 Co -59.88(8) 3_565 .
O1 Pr1 O1 Co 120.12(8) 2_665 .
Co Pr1 O1 Co 91.06(9) 2_665 .
Co Pr1 O1 Co -119.76(16) 10_557 .
O12 Pr1 O1 Co 10.73(8) 10_557 10_557
O12 Pr1 O1 Co -28.49(15) 12_567 10_557
O12 Pr1 O1 Co -71.89(9) 11_667 10_557
O12 Pr1 O1 Co 109.03(12) . 10_557
O12 Pr1 O1 Co 148.26(7) 3_565 10_557
O12 Pr1 O1 Co -168.35(11) 2_665 10_557
O1 Pr1 O1 Co 59.88(8) 3_565 10_557
O1 Pr1 O1 Co -120.12(8) 2_665 10_557
Co Pr1 O1 Co 119.76(16) . 10_557
Co Pr1 O1 Co -149.18(7) 2_665 10_557
O1 Co O12 C12 178.4(2) . .
N12 Co O12 C12 10.5(3) . .
O22 Co O12 C12 -89.0(3) 2_665 .
O13 Co O12 C12 104.9(2) . .
Pr1 Co O12 C12 -169.9(3) . .
O1 Co O12 Pr1 -11.79(9) . .
N12 Co O12 Pr1 -179.66(17) . .
O22 Co O12 Pr1 80.90(11) 2_665 .
O13 Co O12 Pr1 -85.20(9) . .
O12 Pr1 O12 C12 -116.8(3) 10_557 .
O12 Pr1 O12 C12 -48.9(3) 12_567 .
O12 Pr1 O12 C12 175.2(3) 11_667 .
O12 Pr1 O12 C12 23.7(4) 3_565 .
O12 Pr1 O12 C12 102.6(3) 2_665 .
O1 Pr1 O12 C12 -47.6(3) 3_565 .
O1 Pr1 O12 C12 65.4(4) 2_665 .
O1 Pr1 O12 C12 176.5(4) . .
Co Pr1 O12 C12 166.3(4) . .
Co Pr1 O12 C12 81.3(3) 2_665 .
Co Pr1 O12 C12 -151.6(3) 10_557 .
O12 Pr1 O12 Co 76.88(10) 10_557 .
O12 Pr1 O12 Co 144.83(11) 12_567 .
O12 Pr1 O12 Co 8.93(8) 11_667 .
O12 Pr1 O12 Co -142.57(8) 3_565 .
O12 Pr1 O12 Co -63.67(12) 2_665 .
O1 Pr1 O12 Co 146.10(10) 3_565 .
O1 Pr1 O12 Co -100.84(12) 2_665 .
O1 Pr1 O12 Co 10.23(7) . .
Co Pr1 O12 Co -85.03(8) 2_665 .
Co Pr1 O12 Co 42.10(7) 10_557 .
O1 Co N12 C22 -48.1(6) . .
N1 Co N12 C22 164.0(4) . .
O22 Co N12 C22 75.3(4) 2_665 .
O12 Co N12 C22 -12.1(3) . .
O13 Co N12 C22 -102.9(4) . .
Pr1 Co N12 C22 -12.4(4) . .
Co O22 C12 O12 7.2(5) 3_565 .
Co O22 C12 C22 -173.1(2) 3_565 .
Co O12 C12 O22 173.1(3) . .
Pr1 O12 C12 O22 8.4(6) . .
Co O12 C12 C22 -6.6(4) . .
Pr1 O12 C12 C22 -171.3(2) . .
Co N12 C22 C32 -105.6(4) . .
Co N12 C22 C42 130.8(4) . .
Co N12 C22 C12 12.2(5) . .
O22 C12 C22 N12 176.5(4) . .
O12 C12 C22 N12 -3.7(5) . .
O22 C12 C22 C32 -65.8(5) . .
O12 C12 C22 C32 114.0(4) . .
O22 C12 C22 C42 56.3(5) . .
O12 C12 C22 C42 -124.0(4) . .
O1 Co N1 C1 91.3(14) . .
N12 Co N1 C1 -99.8(14) . .
O22 Co N1 C1 -0.9(14) 2_665 .
O13 Co N1 C1 165.1(14) . .
Pr1 Co N1 C1 75.4(15) . .
O23 N13 O13 Co 20.3(8) 10_557 .
O23 N13 O13 Co -159.6(4) . .
O23 N13 O13 Co 159.6(4) 10_557 10_557
O23 N13 O13 Co -20.3(8) . 10_557
O1 Co O13 N13 153.6(4) . .
N1 Co O13 N13 54.5(4) . .
N12 Co O13 N13 -44.1(4) . .
O22 Co O13 N13 143.2(4) 2_665 .
O12 Co O13 N13 -122.1(4) . .
Pr1 Co O13 N13 -165.2(4) . .
O1 Co O13 Co 5.39(10) . 10_557
N1 Co O13 Co -93.64(13) . 10_557
N12 Co O13 Co 167.71(13) . 10_557
O22 Co O13 Co -4.9(5) 2_665 10_557
O12 Co O13 Co 89.69(11) . 10_557
Pr1 Co O13 Co 46.64(9) . 10_557
