#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:28:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179724 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/24/7002467.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_7002467
loop_
_publ_author_name
'Palacios, María A.'
'Rodríguez-Diéguez, Antonio'
'Sironi, Angelo'
'Herrera, Juan Manuel'
'Mota, Antonio J.'
'Cano, Joan'
'Colacio, Enrique'
_publ_section_title
;
 Enhanced ferromagnetic interaction in metallacyclic complexes
 incorporating m-phenylenediamidato bridges.
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8538
_journal_page_last               8547
_journal_paper_doi               10.1039/b903986d
_journal_year                    2009
_chemical_formula_sum            'C58 H76 Co N12 Ni2 O23'
_chemical_formula_weight         1485.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.506(7)
_cell_angle_beta                 102.991(6)
_cell_angle_gamma                113.280(6)
_cell_formula_units_Z            2
_cell_length_a                   13.330(5)
_cell_length_b                   13.521(5)
_cell_length_c                   21.544(8)
_cell_measurement_reflns_used    7368
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.18
_cell_volume                     3447(2)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker APEXII'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18577
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1550
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         11875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0578
_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)+(0.1246P)²+2.9926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.1933
_reflns_number_gt                9842
_reflns_number_total             11875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903986d.txt
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002467
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O7W O 0.5227(3) 0.4721(3) 0.32215(18) 0.0636(10) Uani 1 1 d . . .
O8W O 0.3797(4) 0.1844(3) -0.10954(19) 0.0766(12) Uani 1 1 d . . .
O9W O 0.4974(4) 0.6576(4) 0.1791(2) 0.0848(13) Uani 1 1 d . . .
O10W O 1.2583(3) 0.5371(4) 0.3558(2) 0.0812(13) Uani 1 1 d . . .
O11W O 0.7449(5) 0.7342(4) 0.3974(3) 0.1151(19) Uani 1 1 d . . .
O12W O 1.2667(7) 0.3166(7) 0.3371(4) 0.174(3) Uani 1 1 d . . .
O15W O 0.2981(7) 0.5244(8) 0.2014(5) 0.204(4) Uani 1 1 d . . .
O13W O 1.3624(11) 0.1740(13) 0.5172(8) 0.340(10) Uani 1 1 d . . .
O17W O 0.3265(13) 0.3493(15) 0.2272(8) 0.336(9) Uani 1 1 d . . .
O18W O 0.2643(18) 0.0277(14) 0.0854(16) 0.62(3) Uani 1 1 d . . .
C5D C 0.2558(15) 0.1039(16) 0.2512(9) 0.227(7) Uiso 1 1 d . . .
H5D1 H 0.1829 0.1076 0.2439 0.273 Uiso 1 1 calc R . .
H5D2 H 0.3070 0.1631 0.2341 0.273 Uiso 1 1 calc R . .
O1D O 0.2471(14) 0.0000(16) 0.2276(9) 0.302(7) Uiso 1 1 d . . .
C2D C 0.2495(18) -0.0630(18) 0.2811(11) 0.254(9) Uiso 1 1 d . . .
H2D1 H 0.2797 -0.1154 0.2735 0.305 Uiso 1 1 calc R . .
H2D2 H 0.1738 -0.1018 0.2862 0.305 Uiso 1 1 calc R . .
C3D C 0.324(2) 0.016(3) 0.3405(14) 0.339(14) Uiso 1 1 d . . .
H3D1 H 0.2997 -0.0107 0.3785 0.407 Uiso 1 1 calc R . .
H3D2 H 0.4021 0.0275 0.3463 0.407 Uiso 1 1 calc R . .
C4D C 0.311(2) 0.098(2) 0.3297(11) 0.274(10) Uiso 1 1 d . . .
H4D1 H 0.3832 0.1596 0.3448 0.329 Uiso 1 1 calc R . .
H4D2 H 0.2611 0.1056 0.3546 0.329 Uiso 1 1 calc R . .
Ni1 Ni 0.79651(4) 0.18254(4) 0.35844(2) 0.03059(16) Uani 1 1 d . . .
Ni2 Ni 0.86722(4) 0.58283(4) 0.15754(2) 0.03147(16) Uani 1 1 d . . .
Co1 Co 0.5000 0.0000 0.0000 0.0392(2) Uani 1 2 d S . .
Co2 Co 1.5000 0.5000 0.5000 0.0391(2) Uani 1 2 d S . .
N9B N 0.6873(3) 0.2616(3) 0.34551(15) 0.0322(7) Uani 1 1 d . . .
O17A O 0.6975(2) 0.2874(2) 0.03941(14) 0.0436(7) Uani 1 1 d . . .
N9A N 0.7790(3) 0.1421(2) 0.26109(15) 0.0308(7) Uani 1 1 d . . .
N9C N 0.9482(3) 0.3209(3) 0.37857(15) 0.0333(7) Uani 1 1 d . . .
N16A N 0.8279(3) 0.4235(2) 0.11931(15) 0.0310(7) Uani 1 1 d . . .
N1C N 0.9167(3) 0.1166(3) 0.38922(16) 0.0390(8) Uani 1 1 d . . .
O5W O 1.4679(3) 0.5661(3) 0.41584(16) 0.0548(8) Uani 1 1 d . . .
O8A O 0.6560(3) 0.0187(2) 0.17275(13) 0.0468(7) Uani 1 1 d . . .
N16C N 0.9991(3) 0.6010(2) 0.23590(15) 0.0340(7) Uani 1 1 d . . .
C11A C 0.8015(3) 0.2739(3) 0.18448(17) 0.0307(8) Uani 1 1 d . . .
H11A H 0.7275 0.2650 0.1809 0.037 Uiso 1 1 calc R . .
N24C N 1.0059(3) 0.6431(3) 0.11766(17) 0.0403(8) Uani 1 1 d . . .
C11C C 0.9845(3) 0.4677(3) 0.31210(18) 0.0322(8) Uani 1 1 d . . .
H11C H 1.0003 0.4262 0.2838 0.039 Uiso 1 1 calc R . .
O8B O 0.6163(3) 0.3543(3) 0.40236(14) 0.0474(7) Uani 1 1 d . . .
N16B N 0.7410(3) 0.5458(2) 0.20627(15) 0.0320(7) Uani 1 1 d . . .
N24A N 0.7489(3) 0.5652(3) 0.07036(17) 0.0396(8) Uani 1 1 d . . .
N24B N 0.8790(3) 0.7387(3) 0.18555(17) 0.0393(8) Uani 1 1 d . . .
O2W O 0.4805(3) 0.1466(3) 0.00448(16) 0.0536(8) Uani 1 1 d . . .
O3W O 0.6716(3) 0.0819(2) 0.05403(14) 0.0460(7) Uani 1 1 d . . .
N1B N 0.7806(3) 0.2045(3) 0.45214(15) 0.0364(7) Uani 1 1 d . . .
C15B C 0.6736(3) 0.4387(3) 0.21789(18) 0.0309(8) Uani 1 1 d . . .
C10B C 0.6475(3) 0.2974(3) 0.28714(17) 0.0305(8) Uani 1 1 d . . .
C13C C 0.9415(4) 0.5924(3) 0.39729(19) 0.0402(9) Uani 1 1 d . . .
H13C H 0.9284 0.6350 0.4264 0.048 Uiso 1 1 calc R . .
C18A C 0.7459(3) 0.3841(3) 0.06750(18) 0.0327(8) Uani 1 1 d . . .
O17B O 0.6658(3) 0.6254(3) 0.26874(16) 0.0514(8) Uani 1 1 d . . .
O4W O 1.4402(3) 0.3467(3) 0.44628(17) 0.0570(8) Uani 1 1 d . . .
N1A N 0.6587(3) 0.0298(3) 0.33753(17) 0.0403(8) Uani 1 1 d . . .
O8C O 1.1413(3) 0.3809(3) 0.4181(2) 0.0653(10) Uani 1 1 d . . .
O6W O 1.6659(2) 0.5374(3) 0.48585(15) 0.0478(7) Uani 1 1 d . . .
C11B C 0.7042(3) 0.4041(3) 0.27639(18) 0.0323(8) Uani 1 1 d . . .
H11B H 0.7634 0.4529 0.3089 0.039 Uiso 1 1 calc R . .
O1W O 0.4515(3) -0.0312(3) 0.08678(16) 0.0603(9) Uani 1 1 d . . .
C6C C 1.0232(4) 0.1922(3) 0.4078(2) 0.0425(10) Uani 1 1 d . . .
C19B C 0.8087(3) 0.7371(3) 0.22173(19) 0.0375(9) Uani 1 1 d . . .
C10A C 0.8447(3) 0.2109(3) 0.22234(18) 0.0311(8) Uani 1 1 d . . .
C19A C 0.7075(3) 0.4665(3) 0.03681(19) 0.0375(9) Uani 1 1 d . . .
C13A C 1.0194(3) 0.2957(3) 0.1916(2) 0.0420(10) Uani 1 1 d . . .
H13A H 1.0917 0.3012 0.1929 0.050 Uiso 1 1 calc R . .
O17C O 1.1914(3) 0.6442(3) 0.26430(17) 0.0626(10) Uani 1 1 d . . .
C13B C 0.5237(3) 0.2609(3) 0.1816(2) 0.0404(9) Uani 1 1 d . . .
H13B H 0.4619 0.2133 0.1499 0.048 Uiso 1 1 calc R . .
C6B C 0.7178(3) 0.2590(3) 0.45814(19) 0.0379(9) Uani 1 1 d . . .
C12B C 0.5561(3) 0.2257(3) 0.23890(19) 0.0365(9) Uani 1 1 d . . .
H12B H 0.5172 0.1543 0.2455 0.044 Uiso 1 1 calc R . .
C10C C 0.9598(3) 0.4295(3) 0.36869(18) 0.0338(8) Uani 1 1 d . . .
C18B C 0.7322(3) 0.6271(3) 0.23399(19) 0.0359(9) Uani 1 1 d . . .
C7B C 0.6704(3) 0.2960(3) 0.39782(19) 0.0354(9) Uani 1 1 d . . .
C15C C 0.9855(3) 0.5682(3) 0.29757(18) 0.0324(8) Uani 1 1 d . . .
C12C C 0.9389(3) 0.4925(3) 0.41147(19) 0.0379(9) Uani 1 1 d . . .
H12C H 0.9233 0.4677 0.4496 0.045 Uiso 1 1 calc R . .
C12A C 0.9543(3) 0.2226(3) 0.2263(2) 0.0376(9) Uani 1 1 d . . .
H12A H 0.9842 0.1818 0.2521 0.045 Uiso 1 1 calc R . .
C19C C 1.1053(4) 0.6625(3) 0.1594(2) 0.0415(9) Uani 1 1 d . . .
C7C C 1.0411(3) 0.3088(3) 0.4018(2) 0.0420(10) Uani 1 1 d . . .
C14C C 0.9631(3) 0.6300(3) 0.3405(2) 0.0385(9) Uani 1 1 d . . .
H14C H 0.9627 0.6966 0.3311 0.046 Uiso 1 1 calc R . .
C15A C 0.8688(3) 0.3509(3) 0.15168(17) 0.0308(8) Uani 1 1 d . . .
C14A C 0.9769(3) 0.3605(3) 0.15472(19) 0.0369(9) Uani 1 1 d . . .
H14A H 1.0213 0.4101 0.1323 0.044 Uiso 1 1 calc R . .
C7A C 0.6903(3) 0.0553(3) 0.23182(19) 0.0342(8) Uani 1 1 d . . .
C14B C 0.5822(3) 0.3669(3) 0.17042(19) 0.0361(9) Uani 1 1 d . . .
H14B H 0.5601 0.3895 0.1313 0.043 Uiso 1 1 calc R . .
C18C C 1.1001(3) 0.6336(3) 0.2264(2) 0.0391(9) Uani 1 1 d . . .
C2C C 0.8990(4) 0.0121(4) 0.3934(2) 0.0464(10) Uani 1 1 d . . .
H2C H 0.8251 -0.0405 0.3809 0.056 Uiso 1 1 calc R . .
C6A C 0.6238(3) -0.0120(3) 0.2755(2) 0.0386(9) Uani 1 1 d . . .
C3B C 0.8067(4) 0.1848(4) 0.5632(2) 0.0507(11) Uani 1 1 d . . .
H3B H 0.8364 0.1569 0.5982 0.061 Uiso 1 1 calc R . .
C2B C 0.8232(4) 0.1684(4) 0.5041(2) 0.0443(10) Uani 1 1 d . . .
H2B H 0.8663 0.1300 0.4999 0.053 Uiso 1 1 calc R . .
C5B C 0.7002(4) 0.2814(4) 0.5164(2) 0.0538(12) Uani 1 1 d . . .
H5B H 0.6585 0.3216 0.5199 0.065 Uiso 1 1 calc R . .
C5A C 0.5330(4) -0.1116(4) 0.2526(3) 0.0612(14) Uani 1 1 d . . .
H5A H 0.5104 -0.1381 0.2092 0.073 Uiso 1 1 calc R . .
C20B C 0.8060(4) 0.8308(4) 0.2460(2) 0.0498(11) Uani 1 1 d . . .
H20B H 0.7573 0.8276 0.2716 0.060 Uiso 1 1 calc R . .
C20A C 0.6333(5) 0.4411(4) -0.0238(2) 0.0620(14) Uani 1 1 d . . .
H20A H 0.6058 0.3724 -0.0467 0.074 Uiso 1 1 calc R . .
C3C C 0.9840(5) -0.0205(5) 0.4151(3) 0.0649(14) Uani 1 1 d . . .
H3C H 0.9686 -0.0936 0.4167 0.078 Uiso 1 1 calc R . .
C23C C 1.0069(4) 0.6616(4) 0.0571(2) 0.0560(12) Uani 1 1 d . . .
H23C H 0.9388 0.6464 0.0272 0.067 Uiso 1 1 calc R . .
C23B C 0.9471(4) 0.8350(4) 0.1727(3) 0.0539(12) Uani 1 1 d . . .
H23B H 0.9962 0.8368 0.1477 0.065 Uiso 1 1 calc R . .
C20C C 1.2053(4) 0.7040(5) 0.1420(3) 0.0624(14) Uani 1 1 d . . .
H20C H 1.2729 0.7171 0.1719 0.075 Uiso 1 1 calc R . .
C21B C 0.8759(5) 0.9298(4) 0.2321(3) 0.0611(14) Uani 1 1 d . . .
H21B H 0.8744 0.9939 0.2476 0.073 Uiso 1 1 calc R . .
C4B C 0.7453(5) 0.2434(5) 0.5696(2) 0.0588(13) Uani 1 1 d . . .
H4B H 0.7341 0.2575 0.6093 0.071 Uiso 1 1 calc R . .
C23A C 0.7142(4) 0.6392(4) 0.0453(2) 0.0534(12) Uani 1 1 d . . .
H23A H 0.7397 0.7063 0.0696 0.064 Uiso 1 1 calc R . .
C22B C 0.9472(5) 0.9312(4) 0.1952(3) 0.0642(14) Uani 1 1 d . . .
H22B H 0.9955 0.9967 0.1853 0.077 Uiso 1 1 calc R . .
C2A C 0.6037(5) -0.0286(4) 0.3785(3) 0.0676(16) Uani 1 1 d . . .
H2A H 0.6269 -0.0006 0.4217 0.081 Uiso 1 1 calc R . .
C22A C 0.6431(6) 0.6206(5) -0.0142(3) 0.0754(18) Uani 1 1 d . . .
H22A H 0.6232 0.6749 -0.0309 0.090 Uiso 1 1 calc R . .
C3A C 0.5142(6) -0.1287(6) 0.3587(3) 0.099(3) Uani 1 1 d . . .
H3A H 0.4792 -0.1679 0.3884 0.119 Uiso 1 1 calc R . .
C22C C 1.1062(5) 0.7026(5) 0.0373(3) 0.0692(15) Uani 1 1 d . . .
H22C H 1.1045 0.7137 -0.0052 0.083 Uiso 1 1 calc R . .
C5C C 1.1143(4) 0.1661(4) 0.4311(3) 0.0640(14) Uani 1 1 d . . .
H5C H 1.1875 0.2199 0.4442 0.077 Uiso 1 1 calc R . .
C4A C 0.4768(6) -0.1704(5) 0.2946(3) 0.090(2) Uani 1 1 d . . .
H4A H 0.4150 -0.2366 0.2801 0.108 Uiso 1 1 calc R . .
C21C C 1.2054(5) 0.7260(5) 0.0809(3) 0.0732(17) Uani 1 1 d . . .
H21C H 1.2732 0.7569 0.0692 0.088 Uiso 1 1 calc R . .
C21A C 0.6012(6) 0.5192(5) -0.0493(3) 0.082(2) Uani 1 1 d . . .
H21A H 0.5517 0.5041 -0.0898 0.099 Uiso 1 1 calc R . .
C4C C 1.0934(5) 0.0576(5) 0.4345(3) 0.0764(18) Uani 1 1 d . . .
H4C H 1.1528 0.0377 0.4498 0.092 Uiso 1 1 calc R . .
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'
Ni Ni 0.3393 1.1124 '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
O1D C5D C4D 95.7(16) . . ?
C5D O1D C2D 108.2(18) . . ?
O1D C2D C3D 107(2) . . ?
C4D C3D C2D 103(3) . . ?
C3D C4D C5D 115(3) . . ?
N9C Ni1 N9A 99.36(12) . . ?
N9C Ni1 N9B 97.51(13) . . ?
N9A Ni1 N9B 96.84(12) . . ?
N9C Ni1 N1B 91.01(13) . . ?
N9A Ni1 N1B 168.99(13) . . ?
N9B Ni1 N1B 78.00(13) . . ?
N9C Ni1 N1A 171.26(14) . . ?
N9A Ni1 N1A 78.12(13) . . ?
N9B Ni1 N1A 91.12(14) . . ?
N1B Ni1 N1A 92.16(13) . . ?
N9C Ni1 N1C 78.15(13) . . ?
N9A Ni1 N1C 93.40(13) . . ?
N9B Ni1 N1C 169.43(13) . . ?
N1B Ni1 N1C 92.35(13) . . ?
N1A Ni1 N1C 93.58(14) . . ?
N16C Ni2 N16B 97.42(13) . . ?
N16C Ni2 N24C 78.56(13) . . ?
N16B Ni2 N24C 171.17(13) . . ?
N16C Ni2 N16A 98.82(12) . . ?
N16B Ni2 N16A 97.60(12) . . ?
N24C Ni2 N16A 90.82(13) . . ?
N16C Ni2 N24A 172.12(13) . . ?
N16B Ni2 N24A 90.33(13) . . ?
N24C Ni2 N24A 93.96(14) . . ?
N16A Ni2 N24A 78.65(13) . . ?
N16C Ni2 N24B 90.82(13) . . ?
N16B Ni2 N24B 78.38(13) . . ?
N24C Ni2 N24B 93.73(14) . . ?
N16A Ni2 N24B 170.00(13) . . ?
N24A Ni2 N24B 92.14(13) . . ?
O2W Co1 O2W 180.00(18) . 2_655 ?
O2W Co1 O1W 90.00(14) . . ?
O2W Co1 O1W 90.00(14) 2_655 . ?
O2W Co1 O1W 90.00(14) . 2_655 ?
O2W Co1 O1W 89.99(14) 2_655 2_655 ?
O1W Co1 O1W 180.0(3) . 2_655 ?
O2W Co1 O3W 89.89(12) . 2_655 ?
O2W Co1 O3W 90.11(12) 2_655 2_655 ?
O1W Co1 O3W 90.78(13) . 2_655 ?
O1W Co1 O3W 89.22(13) 2_655 2_655 ?
O2W Co1 O3W 90.11(12) . . ?
O2W Co1 O3W 89.89(12) 2_655 . ?
O1W Co1 O3W 89.22(13) . . ?
O1W Co1 O3W 90.78(13) 2_655 . ?
O3W Co1 O3W 180.0(2) 2_655 . ?
O5W Co2 O5W 180.00(10) 2_866 . ?
O5W Co2 O4W 89.87(15) 2_866 2_866 ?
O5W Co2 O4W 90.13(15) . 2_866 ?
O5W Co2 O4W 90.13(15) 2_866 . ?
O5W Co2 O4W 89.87(15) . . ?
O4W Co2 O4W 180.000(1) 2_866 . ?
O5W Co2 O6W 86.61(12) 2_866 2_866 ?
O5W Co2 O6W 93.39(12) . 2_866 ?
O4W Co2 O6W 89.59(12) 2_866 2_866 ?
O4W Co2 O6W 90.41(13) . 2_866 ?
O5W Co2 O6W 93.39(12) 2_866 . ?
O5W Co2 O6W 86.61(12) . . ?
O4W Co2 O6W 90.41(13) 2_866 . ?
O4W Co2 O6W 89.59(12) . . ?
O6W Co2 O6W 180.000(1) 2_866 . ?
C7B N9B C10B 117.6(3) . . ?
C7B N9B Ni1 115.9(3) . . ?
C10B N9B Ni1 125.5(2) . . ?
C7A N9A C10A 117.7(3) . . ?
C7A N9A Ni1 116.4(3) . . ?
C10A N9A Ni1 125.1(2) . . ?
C7C N9C C10C 116.7(3) . . ?
C7C N9C Ni1 117.6(3) . . ?
C10C N9C Ni1 125.7(2) . . ?
C18A N16A C15A 118.1(3) . . ?
C18A N16A Ni2 115.9(3) . . ?
C15A N16A Ni2 125.0(2) . . ?
C6C N1C C2C 118.2(4) . . ?
C6C N1C Ni1 113.1(3) . . ?
C2C N1C Ni1 128.7(3) . . ?
C18C N16C C15C 117.6(3) . . ?
C18C N16C Ni2 117.3(3) . . ?
C15C N16C Ni2 124.6(2) . . ?
C10A C11A C15A 120.5(3) . . ?
C23C N24C C19C 117.6(4) . . ?
C23C N24C Ni2 128.5(3) . . ?
C19C N24C Ni2 113.9(3) . . ?
C10C C11C C15C 120.4(4) . . ?
C18B N16B C15B 118.0(3) . . ?
C18B N16B Ni2 116.7(3) . . ?
C15B N16B Ni2 124.9(2) . . ?
C23A N24A C19A 118.6(4) . . ?
C23A N24A Ni2 128.4(3) . . ?
C19A N24A Ni2 113.0(3) . . ?
C23B N24B C19B 118.2(4) . . ?
C23B N24B Ni2 128.6(3) . . ?
C19B N24B Ni2 113.2(3) . . ?
C2B N1B C6B 118.2(4) . . ?
C2B N1B Ni1 127.4(3) . . ?
C6B N1B Ni1 114.4(3) . . ?
C11B C15B C14B 119.3(3) . . ?
C11B C15B N16B 119.4(3) . . ?
C14B C15B N16B 121.2(3) . . ?
C11B C10B C12B 119.2(3) . . ?
C11B C10B N9B 119.7(3) . . ?
C12B C10B N9B 121.1(3) . . ?
C14C C13C C12C 121.1(4) . . ?
O17A C18A N16A 128.3(4) . . ?
O17A C18A C19A 117.3(3) . . ?
N16A C18A C19A 114.4(3) . . ?
C6A N1A C2A 118.0(4) . . ?
C6A N1A Ni1 114.2(3) . . ?
C2A N1A Ni1 127.8(3) . . ?
C15B C11B C10B 121.0(3) . . ?
N1C C6C C5C 122.2(4) . . ?
N1C C6C C7C 117.2(4) . . ?
C5C C6C C7C 120.6(4) . . ?
N24B C19B C20B 121.9(4) . . ?
N24B C19B C18B 116.5(3) . . ?
C20B C19B C18B 121.7(4) . . ?
C12A C10A C11A 119.5(3) . . ?
C12A C10A N9A 120.9(3) . . ?
C11A C10A N9A 119.3(3) . . ?
N24A C19A C20A 121.6(4) . . ?
N24A C19A C18A 117.1(3) . . ?
C20A C19A C18A 121.3(4) . . ?
C14A C13A C12A 120.5(4) . . ?
C12B C13B C14B 120.9(4) . . ?
N1B C6B C5B 121.7(4) . . ?
N1B C6B C7B 115.8(3) . . ?
C5B C6B C7B 122.4(4) . . ?
C13B C12B C10B 119.8(4) . . ?
C12C C10C C11C 119.8(4) . . ?
C12C C10C N9C 121.6(4) . . ?
C11C C10C N9C 118.4(3) . . ?
O17B C18B N16B 128.3(4) . . ?
O17B C18B C19B 116.6(3) . . ?
N16B C18B C19B 115.0(4) . . ?
O8B C7B N9B 127.0(4) . . ?
O8B C7B C6B 117.7(3) . . ?
N9B C7B C6B 115.2(3) . . ?
C14C C15C C11C 119.2(4) . . ?
C14C C15C N16C 121.0(3) . . ?
C11C C15C N16C 119.5(3) . . ?
C13C C12C C10C 119.6(4) . . ?
C10A C12A C13A 120.0(4) . . ?
N24C C19C C20C 121.9(4) . . ?
N24C C19C C18C 116.2(4) . . ?
C20C C19C C18C 121.9(4) . . ?
O8C C7C N9C 128.3(4) . . ?
O8C C7C C6C 117.9(4) . . ?
N9C C7C C6C 113.8(4) . . ?
C13C C14C C15C 119.9(4) . . ?
C14A C15A C11A 119.6(3) . . ?
C14A C15A N16A 120.5(3) . . ?
C11A C15A N16A 119.7(3) . . ?
C15A C14A C13A 119.8(4) . . ?
O8A C7A N9A 128.6(4) . . ?
O8A C7A C6A 116.6(3) . . ?
N9A C7A C6A 114.7(3) . . ?
C15B C14B C13B 119.7(4) . . ?
O17C C18C N16C 129.5(4) . . ?
O17C C18C C19C 116.6(4) . . ?
N16C C18C C19C 113.8(4) . . ?
N1C C2C C3C 123.3(5) . . ?
N1A C6A C5A 122.3(4) . . ?
N1A C6A C7A 115.9(3) . . ?
C5A C6A C7A 121.8(4) . . ?
C2B C3B C4B 118.1(4) . . ?
N1B C2B C3B 123.4(4) . . ?
C6B C5B C4B 119.0(5) . . ?
C4A C5A C6A 119.4(5) . . ?
C19B C20B C21B 119.6(5) . . ?
C21A C20A C19A 118.8(5) . . ?
C2C C3C C4C 118.4(5) . . ?
N24C C23C C22C 122.2(5) . . ?
N24B C23B C22B 122.4(5) . . ?
C21C C20C C19C 119.8(5) . . ?
C22B C21B C20B 118.5(4) . . ?
C3B C4B C5B 119.5(5) . . ?
N24A C23A C22A 122.9(5) . . ?
C21B C22B C23B 119.5(5) . . ?
N1A C2A C3A 122.2(5) . . ?
C23A C22A C21A 118.7(5) . . ?
C4A C3A C2A 119.7(5) . . ?
C21C C22C C23C 119.0(5) . . ?
C4C C5C C6C 118.3(5) . . ?
C5A C4A C3A 118.3(5) . . ?
C22C C21C C20C 119.4(5) . . ?
C20A C21A C22A 119.4(5) . . ?
C3C C4C C5C 119.7(5) . . ?
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
C5D O1D 1.43(2) . ?
C5D C4D 1.70(2) . ?
O1D C2D 1.45(2) . ?
C2D C3D 1.51(3) . ?
C3D C4D 1.22(3) . ?
Ni1 N9C 2.085(3) . ?
Ni1 N9A 2.091(3) . ?
Ni1 N9B 2.099(3) . ?
Ni1 N1B 2.102(3) . ?
Ni1 N1A 2.103(3) . ?
Ni1 N1C 2.118(3) . ?
Ni2 N16C 2.074(3) . ?
Ni2 N16B 2.083(3) . ?
Ni2 N24C 2.093(4) . ?
Ni2 N16A 2.101(3) . ?
Ni2 N24A 2.103(4) . ?
Ni2 N24B 2.112(4) . ?
Co1 O2W 2.101(3) . ?
Co1 O2W 2.101(3) 2_655 ?
Co1 O1W 2.112(3) . ?
Co1 O1W 2.112(3) 2_655 ?
Co1 O3W 2.132(3) 2_655 ?
Co1 O3W 2.132(3) . ?
Co2 O5W 2.075(3) 2_866 ?
Co2 O5W 2.075(3) . ?
Co2 O4W 2.104(3) 2_866 ?
Co2 O4W 2.104(3) . ?
Co2 O6W 2.160(3) 2_866 ?
Co2 O6W 2.160(3) . ?
N9B C7B 1.305(5) . ?
N9B C10B 1.425(5) . ?
O17A C18A 1.268(5) . ?
N9A C7A 1.305(5) . ?
N9A C10A 1.434(5) . ?
N9C C7C 1.303(5) . ?
N9C C10C 1.441(5) . ?
N16A C18A 1.298(5) . ?
N16A C15A 1.427(5) . ?
N1C C6C 1.340(6) . ?
N1C C2C 1.346(6) . ?
O8A C7A 1.265(5) . ?
N16C C18C 1.308(5) . ?
N16C C15C 1.439(5) . ?
C11A C10A 1.391(5) . ?
C11A C15A 1.404(5) . ?
N24C C23C 1.337(6) . ?
N24C C19C 1.346(6) . ?
C11C C10C 1.393(5) . ?
C11C C15C 1.397(5) . ?
O8B C7B 1.277(5) . ?
N16B C18B 1.296(5) . ?
N16B C15B 1.435(5) . ?
N24A C23A 1.336(6) . ?
N24A C19A 1.341(5) . ?
N24B C23B 1.339(6) . ?
N24B C19B 1.342(5) . ?
N1B C2B 1.332(5) . ?
N1B C6B 1.339(5) . ?
C15B C11B 1.387(5) . ?
C15B C14B 1.387(5) . ?
C10B C11B 1.393(5) . ?
C10B C12B 1.396(5) . ?
C13C C14C 1.384(6) . ?
C13C C12C 1.382(6) . ?
C18A C19A 1.509(6) . ?
O17B C18B 1.275(5) . ?
N1A C6A 1.339(5) . ?
N1A C2A 1.346(6) . ?
O8C C7C 1.265(5) . ?
C6C C5C 1.389(6) . ?
C6C C7C 1.511(6) . ?
C19B C20B 1.375(6) . ?
C19B C18B 1.504(6) . ?
C10A C12A 1.388(6) . ?
C19A C20A 1.390(6) . ?
C13A C14A 1.395(6) . ?
C13A C12A 1.394(6) . ?
O17C C18C 1.256(5) . ?
C13B C12B 1.374(6) . ?
C13B C14B 1.393(6) . ?
C6B C5B 1.376(6) . ?
C6B C7B 1.500(6) . ?
C10C C12C 1.383(6) . ?
C15C C14C 1.387(6) . ?
C19C C20C 1.370(6) . ?
C19C C18C 1.513(6) . ?
C15A C14A 1.381(6) . ?
C7A C6A 1.510(6) . ?
C2C C3C 1.366(7) . ?
C6A C5A 1.389(6) . ?
C3B C2B 1.368(6) . ?
C3B C4B 1.369(7) . ?
C5B C4B 1.379(7) . ?
C5A C4A 1.372(7) . ?
C20B C21B 1.382(7) . ?
C20A C21A 1.372(7) . ?
C3C C4C 1.378(8) . ?
C23C C22C 1.387(7) . ?
C23B C22B 1.376(7) . ?
C20C C21C 1.356(8) . ?
C21B C22B 1.365(8) . ?
C23A C22A 1.361(7) . ?
C2A C3A 1.379(8) . ?
C22A C21A 1.383(8) . ?
C3A C4A 1.379(9) . ?
C22C C21C 1.352(8) . ?
C5C C4C 1.388(8) . ?
