#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:31:46 +0100 (vie 25 de mar de 2016) $
#$Revision: 179849 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/45/7014557.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_7014557
loop_
_publ_author_name
'Kang, Ling-Chen'
'Yao, Min-Xia'
'Chen, Xin'
'Li, Yi-Zhi'
'Song, You'
'Zuo, Jing-Lin'
'You, Xiao-Zeng'
_publ_section_title
;
 Hexanuclear Fe(III)(2)Co(III)(2)M(II)(2) (M = Cu, Ni, Mn) clusters
 based on Kläui's tripodal ligand and tricyanometalates: syntheses,
 structures and magnetic properties.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2204
_journal_page_last               2212
_journal_paper_doi               10.1039/c0dt00954g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C62 H96 B2 Co2 Fe2 N20 Ni2 O18 P6, 2(C2 H3 N), 2(H2 O)'
_chemical_formula_sum            'C66 H106 B2 Co2 Fe2 N22 Ni2 O20 P6'
_chemical_formula_weight         2082.11
_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                107.850(6)
_cell_angle_beta                 94.917(7)
_cell_angle_gamma                109.476(4)
_cell_formula_units_Z            1
_cell_length_a                   10.450(4)
_cell_length_b                   14.919(5)
_cell_length_c                   17.507(9)
_cell_measurement_temperature    291(2)
_cell_volume                     2395.1(17)
_computing_cell_refinement       'Bruker SMART'
_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      291(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12972
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  0.4489
_exptl_absorpt_correction_T_min  0.3577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,2000; Bruker'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1078.0
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         9203
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0931P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                5995
_reflns_number_total             9203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00954G.TXT
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2395.3(17)
_cod_database_code               7014557
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
B1 B 0.2199(6) 0.9038(4) 0.4017(4) 0.0429(13) Uani 1 1 d . . .
H1 H 0.2793 0.9574 0.3847 0.051 Uiso 1 1 d R . .
C1 C 0.0710(5) 0.7073(3) 0.5530(3) 0.0344(10) Uani 1 1 d U . .
C2 C -0.0246(5) 0.5902(4) 0.3984(3) 0.0340(10) Uani 1 1 d . . .
C3 C -0.1530(5) 0.7137(4) 0.4711(3) 0.0404(11) Uani 1 1 d . . .
C4 C -0.1134(6) 0.7108(4) 0.2874(3) 0.0487(13) Uani 1 1 d . . .
H4 H -0.1931 0.6553 0.2817 0.058 Uiso 1 1 calc R . .
C5 C -0.0871(7) 0.7567(4) 0.2298(3) 0.0552(14) Uani 1 1 d . . .
H5 H -0.1446 0.7393 0.1797 0.066 Uiso 1 1 calc R . .
C6 C 0.0396(6) 0.8319(4) 0.2614(3) 0.0525(14) Uani 1 1 d . . .
H6 H 0.0866 0.8753 0.2357 0.063 Uiso 1 1 calc R . .
C7 C 0.0786(5) 0.9391(4) 0.5837(3) 0.0459(12) Uani 1 1 d . . .
H7 H 0.0293 0.9142 0.6195 0.055 Uiso 1 1 calc R . .
C8 C 0.1434(6) 1.0418(4) 0.5949(3) 0.0535(14) Uani 1 1 d . . .
H8 H 0.1450 1.0977 0.6378 0.064 Uiso 1 1 calc R . .
C9 C 0.2030(5) 1.0423(4) 0.5302(3) 0.0496(13) Uani 1 1 d . . .
H9 H 0.2552 1.1006 0.5210 0.059 Uiso 1 1 calc R . .
C10 C 0.3076(5) 0.7053(4) 0.4424(3) 0.0445(12) Uani 1 1 d . . .
H10 H 0.2849 0.6477 0.4567 0.053 Uiso 1 1 calc R . .
C11 C 0.4311(6) 0.7511(4) 0.4240(4) 0.0589(15) Uani 1 1 d . . .
H11 H 0.5070 0.7316 0.4232 0.071 Uiso 1 1 calc R . .
C12 C 0.4190(6) 0.8330(4) 0.4067(4) 0.0584(15) Uani 1 1 d . . .
H12 H 0.4870 0.8794 0.3919 0.070 Uiso 1 1 calc R . .
C13 C 0.4875(9) 0.8937(7) 0.9045(6) 0.111(3) Uani 1 1 d DU . .
H13A H 0.4711 0.9073 0.8545 0.134 Uiso 1 1 calc R . .
H13B H 0.5448 0.9582 0.9470 0.134 Uiso 1 1 calc R . .
C14 C 0.5623(11) 0.8334(9) 0.8919(7) 0.147(4) Uani 1 1 d DU . .
H14A H 0.5959 0.8299 0.9433 0.220 Uiso 1 1 calc R . .
H14B H 0.6395 0.8615 0.8690 0.220 Uiso 1 1 calc R . .
H14C H 0.5044 0.7663 0.8547 0.220 Uiso 1 1 calc R . .
C15 C 0.2175(11) 0.9984(6) 0.8393(6) 0.119(3) Uani 1 1 d DU . .
H15A H 0.1208 0.9766 0.8138 0.143 Uiso 1 1 calc R . .
H15B H 0.2613 0.9698 0.7967 0.143 Uiso 1 1 calc R . .
C16 C 0.2739(11) 1.1018(6) 0.8584(6) 0.128(3) Uani 1 1 d DU . .
H16A H 0.2932 1.1354 0.9169 0.191 Uiso 1 1 calc R . .
H16B H 0.2095 1.1226 0.8329 0.191 Uiso 1 1 calc R . .
H16C H 0.3585 1.1197 0.8388 0.191 Uiso 1 1 calc R . .
C17 C -0.1491(10) 0.8023(6) 0.7199(5) 0.096(2) Uani 1 1 d U . .
H17A H -0.2177 0.7389 0.6810 0.115 Uiso 1 1 calc R . .
H17B H -0.0641 0.8163 0.6993 0.115 Uiso 1 1 calc R . .
C18 C -0.1977(10) 0.8826(7) 0.7261(5) 0.106(3) Uani 1 1 d U . .
H18A H -0.2949 0.8590 0.7267 0.158 Uiso 1 1 d R . .
H18B H -0.1834 0.9037 0.6798 0.158 Uiso 1 1 d R . .
H18C H -0.1475 0.9392 0.7758 0.158 Uiso 1 1 d R . .
C19 C -0.3448(10) 0.5465(8) 0.7609(6) 0.126(3) Uani 1 1 d U . .
H19A H -0.3062 0.4942 0.7506 0.152 Uiso 1 1 calc R . .
H19B H -0.3602 0.5579 0.7098 0.152 Uiso 1 1 calc R . .
C20 C -0.4744(10) 0.5074(7) 0.7800(6) 0.126(3) Uani 1 1 d U . .
H20A H -0.4743 0.5490 0.8341 0.189 Uiso 1 1 calc R . .
H20B H -0.4929 0.4391 0.7779 0.189 Uiso 1 1 calc R . .
H20C H -0.5450 0.5071 0.7409 0.189 Uiso 1 1 calc R . .
C21 C -0.0689(10) 0.4307(6) 0.8162(6) 0.109(3) Uani 1 1 d U . .
H21A H 0.0030 0.4067 0.8289 0.131 Uiso 1 1 calc R . .
H21B H -0.0670 0.4348 0.7620 0.131 Uiso 1 1 calc R . .
C22 C -0.1989(9) 0.3558(6) 0.8118(5) 0.109(3) Uani 1 1 d U . .
H22A H -0.1848 0.3135 0.8408 0.163 Uiso 1 1 d R . .
H22B H -0.2417 0.3146 0.7554 0.163 Uiso 1 1 d R . .
H22C H -0.2579 0.3885 0.8363 0.163 Uiso 1 1 d R . .
C23 C 0.2978(11) 0.5890(9) 0.9518(6) 0.134(4) Uani 1 1 d DU . .
H23A H 0.3480 0.6145 0.9139 0.161 Uiso 1 1 calc R . .
H23B H 0.2478 0.5167 0.9222 0.161 Uiso 1 1 calc R . .
C24 C 0.3999(11) 0.5935(9) 1.0096(6) 0.158(5) Uani 1 1 d DU . .
H24A H 0.4546 0.6633 1.0424 0.237 Uiso 1 1 calc R . .
H24B H 0.4583 0.5620 0.9825 0.237 Uiso 1 1 calc R . .
H24C H 0.3580 0.5583 1.0442 0.237 Uiso 1 1 calc R . .
C25 C 0.0923(10) 0.8839(7) 1.0252(4) 0.093(3) Uani 1 1 d . . .
H25 H 0.1579 0.9530 1.0352 0.112 Uiso 1 1 calc R . .
C26 C -0.0507(10) 0.8416(7) 0.9894(4) 0.090(2) Uani 1 1 d . . .
H26 H -0.1034 0.8760 0.9691 0.108 Uiso 1 1 calc R . .
C27 C -0.1023(10) 0.7479(8) 0.9912(5) 0.098(3) Uani 1 1 d . . .
H27 H -0.1997 0.7011 0.9725 0.117 Uiso 1 1 calc R . .
C28 C 0.0027(11) 0.7304(7) 1.0272(5) 0.090(2) Uani 1 1 d . . .
H28 H -0.0081 0.6672 1.0368 0.108 Uiso 1 1 calc R . .
C29 C 0.1196(9) 0.8081(8) 1.0470(4) 0.088(2) Uani 1 1 d . . .
H29 H 0.2091 0.8141 1.0749 0.105 Uiso 1 1 calc R . .
C30 C 0.3959(6) 0.6324(5) 0.6377(4) 0.0622(15) Uani 1 1 d . . .
C31 C 0.4831(8) 0.6093(6) 0.5801(4) 0.096(3) Uani 1 1 d . . .
H31A H 0.4324 0.5441 0.5379 0.145 Uiso 1 1 calc R . .
H31B H 0.5647 0.6080 0.6086 0.145 Uiso 1 1 calc R . .
H31C H 0.5095 0.6606 0.5558 0.145 Uiso 1 1 calc R . .
C32 C 0.5129(8) 0.9892(6) 0.7216(5) 0.078(2) Uani 1 1 d . . .
C33 C 0.4124(8) 0.9053(6) 0.6595(5) 0.098(2) Uani 1 1 d . . .
H33A H 0.3649 0.8556 0.6822 0.147 Uiso 1 1 calc R . .
H33B H 0.4561 0.8759 0.6182 0.147 Uiso 1 1 calc R . .
H33C H 0.3470 0.9265 0.6355 0.147 Uiso 1 1 calc R . .
Co1 Co 0.04724(8) 0.75573(6) 0.92206(4) 0.0489(2) Uani 1 1 d . . .
Fe1 Fe 0.03338(6) 0.73397(4) 0.45485(3) 0.02902(17) Uani 1 1 d U . .
N1 N 0.0917(4) 0.6895(3) 0.6106(2) 0.0378(9) Uani 1 1 d . . .
N2 N 0.0540(4) 0.4948(3) 0.6360(2) 0.0405(9) Uani 1 1 d . . .
N3 N -0.2616(5) 0.7046(4) 0.4803(3) 0.0684(14) Uani 1 1 d . . .
N4 N -0.0086(4) 0.7574(3) 0.3522(2) 0.0356(9) Uani 1 1 d . . .
N5 N 0.0867(4) 0.8338(3) 0.3360(2) 0.0418(10) Uani 1 1 d . . .
N6 N 0.0980(4) 0.8823(3) 0.5140(2) 0.0348(8) Uani 1 1 d . . .
N7 N 0.1767(4) 0.9472(3) 0.4807(2) 0.0395(9) Uani 1 1 d . . .
N8 N 0.2237(4) 0.7545(3) 0.4370(2) 0.0335(8) Uani 1 1 d . . .
N9 N 0.2938(4) 0.8340(3) 0.4147(2) 0.0414(9) Uani 1 1 d . . .
N10 N 0.3259(5) 0.6519(4) 0.6805(3) 0.0536(11) Uani 1 1 d . . .
N11 N 0.5928(8) 1.0582(6) 0.7722(5) 0.122(3) Uani 1 1 d . . .
Ni1 Ni 0.12851(6) 0.64549(4) 0.70833(3) 0.03245(17) Uani 1 1 d . . .
O1 O 0.2118(4) 0.7942(2) 0.78347(18) 0.0435(8) Uani 1 1 d . . .
O2 O 0.3556(5) 0.8575(4) 0.9272(2) 0.0809(13) Uani 1 1 d U . .
O3 O 0.2185(6) 0.9508(3) 0.8928(3) 0.0883(15) Uani 1 1 d U . .
O4 O -0.0656(3) 0.6376(2) 0.73076(19) 0.0431(8) Uani 1 1 d . . .
O5 O -0.1251(6) 0.7919(4) 0.7933(3) 0.0905(16) Uani 1 1 d U . .
O6 O -0.2486(6) 0.6320(5) 0.8150(3) 0.116(2) Uani 1 1 d U . .
O7 O 0.1656(4) 0.6057(3) 0.80798(19) 0.0487(9) Uani 1 1 d . . .
O8 O -0.0340(6) 0.5275(4) 0.8713(3) 0.0898(15) Uani 1 1 d U . .
O9 O 0.2024(6) 0.6254(4) 0.9564(2) 0.0923(16) Uani 1 1 d U . .
O10 O 0.7596(5) 0.5335(3) 0.5690(3) 0.0855(14) Uani 1 1 d . . .
H10A H 0.7765 0.5490 0.6208 0.103 Uiso 1 1 d R . .
H10B H 0.8339 0.5646 0.5562 0.103 Uiso 1 1 d R . .
P1 P 0.21083(15) 0.83712(10) 0.87275(7) 0.0464(3) Uani 1 1 d . . .
P2 P -0.09762(15) 0.69798(12) 0.80650(8) 0.0494(4) Uani 1 1 d . . .
P3 P 0.10239(17) 0.62426(11) 0.88204(8) 0.0501(4) 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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
N7 B1 N5 107.6(4) . . ?
N7 B1 N9 107.9(4) . . ?
N5 B1 N9 106.0(4) . . ?
N7 B1 H1 111.9 . . ?
N5 B1 H1 111.6 . . ?
N9 B1 H1 111.5 . . ?
N1 C1 Fe1 178.6(4) . . ?
N2 C2 Fe1 177.2(4) 2_566 . ?
N3 C3 Fe1 177.8(5) . . ?
N4 C4 C5 110.3(5) . . ?
N4 C4 H4 124.9 . . ?
C5 C4 H4 124.9 . . ?
C6 C5 C4 105.6(5) . . ?
C6 C5 H5 127.2 . . ?
C4 C5 H5 127.2 . . ?
N5 C6 C5 108.7(5) . . ?
N5 C6 H6 125.6 . . ?
C5 C6 H6 125.6 . . ?
N6 C7 C8 109.5(5) . . ?
N6 C7 H7 125.2 . . ?
C8 C7 H7 125.2 . . ?
C9 C8 C7 104.9(5) . . ?
C9 C8 H8 127.6 . . ?
C7 C8 H8 127.6 . . ?
N7 C9 C8 110.4(5) . . ?
N7 C9 H9 124.8 . . ?
C8 C9 H9 124.8 . . ?
N8 C10 C11 110.6(5) . . ?
N8 C10 H10 124.7 . . ?
C11 C10 H10 124.7 . . ?
C10 C11 C12 104.9(5) . . ?
C10 C11 H11 127.6 . . ?
C12 C11 H11 127.6 . . ?
N9 C12 C11 108.6(5) . . ?
N9 C12 H12 125.7 . . ?
C11 C12 H12 125.7 . . ?
C14 C13 O2 118.4(9) . . ?
C14 C13 H13A 107.7 . . ?
O2 C13 H13A 107.7 . . ?
C14 C13 H13B 107.7 . . ?
O2 C13 H13B 107.7 . . ?
H13A C13 H13B 107.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 C16 125.2(8) . . ?
O3 C15 H15A 106.0 . . ?
C16 C15 H15A 106.0 . . ?
O3 C15 H15B 106.0 . . ?
C16 C15 H15B 106.0 . . ?
H15A C15 H15B 106.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C18 111.7(7) . . ?
O5 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
O5 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 C19 C20 118.9(8) . . ?
O6 C19 H19A 107.6 . . ?
C20 C19 H19A 107.6 . . ?
O6 C19 H19B 107.6 . . ?
C20 C19 H19B 107.6 . . ?
H19A C19 H19B 107.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O8 C21 C22 118.0(7) . . ?
O8 C21 H21A 107.8 . . ?
C22 C21 H21A 107.8 . . ?
O8 C21 H21B 107.8 . . ?
C22 C21 H21B 107.8 . . ?
H21A C21 H21B 107.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O9 C23 C24 133.2(10) . . ?
O9 C23 H23A 103.9 . . ?
C24 C23 H23A 103.9 . . ?
O9 C23 H23B 103.9 . . ?
C24 C23 H23B 103.9 . . ?
H23A C23 H23B 105.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C29 C25 C26 105.6(8) . . ?
C29 C25 Co1 69.8(4) . . ?
C26 C25 Co1 69.6(4) . . ?
C29 C25 H25 127.2 . . ?
C26 C25 H25 127.2 . . ?
Co1 C25 H25 127.2 . . ?
C27 C26 C25 107.7(9) . . ?
C27 C26 Co1 70.8(5) . . ?
C25 C26 Co1 70.4(4) . . ?
C27 C26 H26 126.1 . . ?
C25 C26 H26 126.1 . . ?
Co1 C26 H26 126.1 . . ?
C26 C27 C28 107.9(9) . . ?
C26 C27 Co1 71.4(5) . . ?
C28 C27 Co1 70.7(5) . . ?
C26 C27 H27 126.0 . . ?
C28 C27 H27 126.0 . . ?
Co1 C27 H27 126.0 . . ?
C29 C28 C27 111.4(9) . . ?
C29 C28 Co1 71.9(5) . . ?
C27 C28 Co1 70.7(4) . . ?
C29 C28 H28 124.3 . . ?
C27 C28 H28 124.3 . . ?
Co1 C28 H28 124.3 . . ?
C28 C29 C25 107.3(8) . . ?
C28 C29 Co1 71.2(5) . . ?
C25 C29 Co1 70.5(4) . . ?
C28 C29 H29 126.3 . . ?
C25 C29 H29 126.3 . . ?
Co1 C29 H29 126.3 . . ?
N10 C30 C31 177.3(7) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N11 C32 C33 178.7(10) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 Co1 C27 38.6(3) . . ?
C28 Co1 C26 63.9(3) . . ?
C27 Co1 C26 37.8(3) . . ?
C28 Co1 C29 36.9(3) . . ?
C27 Co1 C29 64.6(3) . . ?
C26 Co1 C29 66.0(3) . . ?
C28 Co1 C25 63.9(3) . . ?
C27 Co1 C25 65.1(3) . . ?
C26 Co1 C25 40.0(3) . . ?
C29 Co1 C25 39.7(3) . . ?
C28 Co1 P3 91.9(3) . . ?
C27 Co1 P3 116.4(3) . . ?
C26 Co1 P3 153.7(3) . . ?
C29 Co1 P3 101.2(3) . . ?
C25 Co1 P3 139.0(3) . . ?
C28 Co1 P1 142.9(3) . . ?
C27 Co1 P1 152.7(3) . . ?
C26 Co1 P1 115.0(3) . . ?
C29 Co1 P1 106.6(3) . . ?
C25 Co1 P1 91.4(2) . . ?
P3 Co1 P1 90.25(6) . . ?
C28 Co1 P2 126.1(3) . . ?
C27 Co1 P2 94.6(3) . . ?
C26 Co1 P2 96.6(3) . . ?
C29 Co1 P2 159.1(2) . . ?
C25 Co1 P2 131.1(3) . . ?
P3 Co1 P2 89.78(6) . . ?
P1 Co1 P2 90.91(7) . . ?
C1 Fe1 C2 86.11(18) . . ?
C1 Fe1 C3 88.5(2) . . ?
C2 Fe1 C3 89.4(2) . . ?
C1 Fe1 N4 178.42(17) . . ?
C2 Fe1 N4 92.39(16) . . ?
C3 Fe1 N4 91.02(18) . . ?
C1 Fe1 N6 93.14(17) . . ?
C2 Fe1 N6 178.49(18) . . ?
C3 Fe1 N6 91.88(18) . . ?
N4 Fe1 N6 88.37(15) . . ?
C1 Fe1 N8 92.07(17) . . ?
C2 Fe1 N8 90.45(17) . . ?
C3 Fe1 N8 179.41(17) . . ?
N4 Fe1 N8 88.42(15) . . ?
N6 Fe1 N8 88.27(15) . . ?
C1 N1 Ni1 175.2(4) . . ?
C2 N2 Ni1 171.8(4) 2_566 . ?
C4 N4 N5 106.2(4) . . ?
C4 N4 Fe1 134.2(3) . . ?
N5 N4 Fe1 119.5(3) . . ?
C6 N5 N4 109.1(4) . . ?
C6 N5 B1 132.6(4) . . ?
N4 N5 B1 118.3(3) . . ?
C7 N6 N7 107.0(4) . . ?
C7 N6 Fe1 133.6(3) . . ?
N7 N6 Fe1 119.4(3) . . ?
C9 N7 N6 108.1(4) . . ?
C9 N7 B1 132.9(4) . . ?
N6 N7 B1 118.9(4) . . ?
C10 N8 N9 107.0(4) . . ?
C10 N8 Fe1 133.6(3) . . ?
N9 N8 Fe1 119.4(3) . . ?
C12 N9 N8 108.8(4) . . ?
C12 N9 B1 132.6(4) . . ?
N8 N9 B1 118.6(4) . . ?
C30 N10 Ni1 153.3(5) . . ?
O1 Ni1 N2 176.74(15) . . ?
O1 Ni1 O7 88.90(14) . . ?
N2 Ni1 O7 88.76(15) . . ?
O1 Ni1 N1 89.52(14) . . ?
N2 Ni1 N1 92.84(15) . . ?
O7 Ni1 N1 178.33(14) . . ?
O1 Ni1 O4 89.94(13) . . ?
N2 Ni1 O4 92.33(15) . . ?
O7 Ni1 O4 89.89(13) . . ?
N1 Ni1 O4 89.55(14) . . ?
O1 Ni1 N10 91.20(16) . . ?
N2 Ni1 N10 86.60(17) . . ?
O7 Ni1 N10 91.89(16) . . ?
N1 Ni1 N10 88.70(17) . . ?
O4 Ni1 N10 177.90(15) . . ?
P1 O1 Ni1 127.42(19) . . ?
C13 O2 P1 123.7(5) . . ?
C15 O3 P1 126.7(5) . . ?
P2 O4 Ni1 127.2(2) . . ?
C17 O5 P2 125.1(5) . . ?
C19 O6 P2 129.4(5) . . ?
P3 O7 Ni1 126.3(2) . . ?
C21 O8 P3 126.0(5) . . ?
C23 O9 P3 126.9(5) . . ?
H10A O10 H10B 107.5 . . ?
O1 P1 O3 107.8(2) . . ?
O1 P1 O2 109.8(2) . . ?
O3 P1 O2 100.7(3) . . ?
O1 P1 Co1 119.50(15) . . ?
O3 P1 Co1 109.8(2) . . ?
O2 P1 Co1 107.66(18) . . ?
O4 P2 O5 110.0(2) . . ?
O4 P2 O6 108.1(3) . . ?
O5 P2 O6 100.8(3) . . ?
O4 P2 Co1 119.17(15) . . ?
O5 P2 Co1 107.7(2) . . ?
O6 P2 Co1 109.6(2) . . ?
O7 P3 O9 108.4(2) . . ?
O7 P3 O8 110.7(2) . . ?
O9 P3 O8 101.2(3) . . ?
O7 P3 Co1 119.30(15) . . ?
O9 P3 Co1 109.08(19) . . ?
O8 P3 Co1 106.6(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
B1 N7 1.512(7) . ?
B1 N5 1.540(7) . ?
B1 N9 1.545(7) . ?
B1 H1 0.9800 . ?
C1 N1 1.141(5) . ?
C1 Fe1 1.916(5) . ?
C2 N2 1.142(6) 2_566 ?
C2 Fe1 1.917(5) . ?
C3 N3 1.130(6) . ?
C3 Fe1 1.929(5) . ?
C4 N4 1.329(6) . ?
C4 C5 1.381(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.350(8) . ?
C5 H5 0.9300 . ?
C6 N5 1.344(6) . ?
C6 H6 0.9300 . ?
C7 N6 1.331(6) . ?
C7 C8 1.395(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.338(7) . ?
C8 H8 0.9300 . ?
C9 N7 1.336(6) . ?
C9 H9 0.9300 . ?
C10 N8 1.331(6) . ?
C10 C11 1.362(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(8) . ?
C11 H11 0.9300 . ?
C12 N9 1.333(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.358(8) . ?
C13 O2 1.441(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 O3 1.339(9) . ?
C15 C16 1.372(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O5 1.352(7) . ?
C17 C18 1.429(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O6 1.332(10) . ?
C19 C20 1.398(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O8 1.372(9) . ?
C21 C22 1.420(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O9 1.281(9) . ?
C23 C24 1.376(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C29 1.402(11) . ?
C25 C26 1.412(11) . ?
C25 Co1 2.068(7) . ?
C25 H25 0.9800 . ?
C26 C27 1.331(11) . ?
C26 Co1 2.058(7) . ?
C26 H26 0.9800 . ?
C27 C28 1.356(12) . ?
C27 Co1 2.052(7) . ?
C27 H27 0.9800 . ?
C28 C29 1.302(11) . ?
C28 Co1 2.051(7) . ?
C28 H28 0.9800 . ?
C29 Co1 2.060(7) . ?
C29 H29 0.9800 . ?
C30 N10 1.133(7) . ?
C30 C31 1.456(9) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 N11 1.132(9) . ?
C32 C33 1.395(10) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
Co1 P3 2.1566(17) . ?
Co1 P1 2.1573(17) . ?
Co1 P2 2.1596(18) . ?
Fe1 N4 1.973(4) . ?
Fe1 N6 1.976(4) . ?
Fe1 N8 1.976(4) . ?
N1 Ni1 2.061(4) . ?
N2 C2 1.142(6) 2_566 ?
N2 Ni1 2.046(4) . ?
N4 N5 1.365(5) . ?
N6 N7 1.362(5) . ?
N8 N9 1.359(5) . ?
N10 Ni1 2.138(5) . ?
Ni1 O1 2.034(3) . ?
Ni1 O7 2.053(3) . ?
Ni1 O4 2.071(3) . ?
O1 P1 1.499(3) . ?
O2 P1 1.599(5) . ?
O3 P1 1.595(4) . ?
O4 P2 1.492(3) . ?
O5 P2 1.599(5) . ?
O6 P2 1.605(6) . ?
O7 P3 1.498(3) . ?
O8 P3 1.602(5) . ?
O9 P3 1.591(4) . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 C4 C5 C6 1.3(6) . . . . ?
C4 C5 C6 N5 -1.7(6) . . . . ?
N6 C7 C8 C9 -1.1(6) . . . . ?
C7 C8 C9 N7 0.8(6) . . . . ?
N8 C10 C11 C12 0.1(6) . . . . ?
C10 C11 C12 N9 -0.1(7) . . . . ?
C29 C25 C26 C27 0.4(8) . . . . ?
Co1 C25 C26 C27 61.3(5) . . . . ?
C29 C25 C26 Co1 -60.9(5) . . . . ?
C25 C26 C27 C28 0.5(8) . . . . ?
Co1 C26 C27 C28 61.5(5) . . . . ?
C25 C26 C27 Co1 -61.1(5) . . . . ?
C26 C27 C28 C29 -1.3(9) . . . . ?
Co1 C27 C28 C29 60.7(6) . . . . ?
C26 C27 C28 Co1 -62.0(5) . . . . ?
C27 C28 C29 C25 1.6(9) . . . . ?
Co1 C28 C29 C25 61.5(5) . . . . ?
C27 C28 C29 Co1 -59.9(6) . . . . ?
C26 C25 C29 C28 -1.2(8) . . . . ?
Co1 C25 C29 C28 -62.0(5) . . . . ?
C26 C25 C29 Co1 60.8(5) . . . . ?
C29 C28 Co1 C27 -121.4(9) . . . . ?
C29 C28 Co1 C26 -84.1(6) . . . . ?
C27 C28 Co1 C26 37.3(5) . . . . ?
C27 C28 Co1 C29 121.4(9) . . . . ?
C29 C28 Co1 C25 -39.3(5) . . . . ?
C27 C28 Co1 C25 82.1(6) . . . . ?
C29 C28 Co1 P3 106.4(6) . . . . ?
C27 C28 Co1 P3 -132.3(6) . . . . ?
C29 C28 Co1 P1 13.5(9) . . . . ?
C27 C28 Co1 P1 134.9(6) . . . . ?
C29 C28 Co1 P2 -162.6(5) . . . . ?
C27 C28 Co1 P2 -41.2(7) . . . . ?
C26 C27 Co1 C28 117.6(8) . . . . ?
C28 C27 Co1 C26 -117.6(8) . . . . ?
C26 C27 Co1 C29 83.0(6) . . . . ?
C28 C27 Co1 C29 -34.6(5) . . . . ?
C26 C27 Co1 C25 38.9(5) . . . . ?
C28 C27 Co1 C25 -78.7(6) . . . . ?
C26 C27 Co1 P3 173.2(5) . . . . ?
C28 C27 Co1 P3 55.7(6) . . . . ?
C26 C27 Co1 P1 6.4(11) . . . . ?
C28 C27 Co1 P1 -111.2(8) . . . . ?
C26 C27 Co1 P2 -94.7(6) . . . . ?
C28 C27 Co1 P2 147.7(6) . . . . ?
C27 C26 Co1 C28 -38.0(6) . . . . ?
C25 C26 Co1 C28 79.7(6) . . . . ?
C25 C26 Co1 C27 117.7(8) . . . . ?
C27 C26 Co1 C29 -78.9(6) . . . . ?
C25 C26 Co1 C29 38.8(5) . . . . ?
C27 C26 Co1 C25 -117.7(8) . . . . ?
C27 C26 Co1 P3 -13.8(10) . . . . ?
C25 C26 Co1 P3 103.9(8) . . . . ?
C27 C26 Co1 P1 -176.8(5) . . . . ?
C25 C26 Co1 P1 -59.0(6) . . . . ?
C27 C26 Co1 P2 89.1(6) . . . . ?
C25 C26 Co1 P2 -153.1(5) . . . . ?
C25 C29 Co1 C28 -117.1(8) . . . . ?
C28 C29 Co1 C27 36.2(6) . . . . ?
C25 C29 Co1 C27 -80.9(6) . . . . ?
C28 C29 Co1 C26 77.9(6) . . . . ?
C25 C29 Co1 C26 -39.1(5) . . . . ?
C28 C29 Co1 C25 117.1(8) . . . . ?
C28 C29 Co1 P3 -77.9(6) . . . . ?
C25 C29 Co1 P3 165.0(5) . . . . ?
C28 C29 Co1 P1 -171.6(6) . . . . ?
C25 C29 Co1 P1 71.4(5) . . . . ?
C28 C29 Co1 P2 42.7(12) . . . . ?
C25 C29 Co1 P2 -74.4(11) . . . . ?
C29 C25 Co1 C28 36.6(5) . . . . ?
C26 C25 Co1 C28 -79.7(6) . . . . ?
C29 C25 Co1 C27 79.5(6) . . . . ?
C26 C25 Co1 C27 -36.7(5) . . . . ?
C29 C25 Co1 C26 116.3(7) . . . . ?
C26 C25 Co1 C29 -116.3(7) . . . . ?
C29 C25 Co1 P3 -22.8(7) . . . . ?
C26 C25 Co1 P3 -139.0(5) . . . . ?
C29 C25 Co1 P1 -114.7(5) . . . . ?
C26 C25 Co1 P1 129.0(5) . . . . ?
C29 C25 Co1 P2 152.8(5) . . . . ?
C26 C25 Co1 P2 36.6(6) . . . . ?
N1 C1 Fe1 C2 -18(18) . . . . ?
N1 C1 Fe1 C3 71(18) . . . . ?
N1 C1 Fe1 N4 -1(23) . . . . ?
N1 C1 Fe1 N6 163(18) . . . . ?
N1 C1 Fe1 N8 -108(18) . . . . ?
N2 C2 Fe1 C1 -99(8) 2_566 . . . ?
N2 C2 Fe1 C3 173(8) 2_566 . . . ?
N2 C2 Fe1 N4 82(8) 2_566 . . . ?
N2 C2 Fe1 N6 -38(13) 2_566 . . . ?
N2 C2 Fe1 N8 -7(8) 2_566 . . . ?
N3 C3 Fe1 C1 130(14) . . . . ?
N3 C3 Fe1 C2 -144(14) . . . . ?
N3 C3 Fe1 N4 -51(14) . . . . ?
N3 C3 Fe1 N6 37(14) . . . . ?
N3 C3 Fe1 N8 -68(25) . . . . ?
Fe1 C1 N1 Ni1 34(22) . . . . ?
C5 C4 N4 N5 -0.3(5) . . . . ?
C5 C4 N4 Fe1 -177.1(4) . . . . ?
C1 Fe1 N4 C4 26(7) . . . . ?
C2 Fe1 N4 C4 43.8(5) . . . . ?
C3 Fe1 N4 C4 -45.7(5) . . . . ?
N6 Fe1 N4 C4 -137.5(5) . . . . ?
N8 Fe1 N4 C4 134.2(5) . . . . ?
C1 Fe1 N4 N5 -150(6) . . . . ?
C2 Fe1 N4 N5 -132.7(3) . . . . ?
C3 Fe1 N4 N5 137.9(3) . . . . ?
N6 Fe1 N4 N5 46.0(3) . . . . ?
N8 Fe1 N4 N5 -42.3(3) . . . . ?
C5 C6 N5 N4 1.6(6) . . . . ?
C5 C6 N5 B1 -177.5(5) . . . . ?
C4 N4 N5 C6 -0.8(5) . . . . ?
Fe1 N4 N5 C6 176.6(3) . . . . ?
C4 N4 N5 B1 178.5(4) . . . . ?
Fe1 N4 N5 B1 -4.1(5) . . . . ?
N7 B1 N5 C6 124.3(5) . . . . ?
N9 B1 N5 C6 -120.4(5) . . . . ?
N7 B1 N5 N4 -54.8(5) . . . . ?
N9 B1 N5 N4 60.5(5) . . . . ?
C8 C7 N6 N7 1.0(6) . . . . ?
C8 C7 N6 Fe1 -177.0(3) . . . . ?
C1 Fe1 N6 C7 -44.0(5) . . . . ?
C2 Fe1 N6 C7 -104(6) . . . . ?
C3 Fe1 N6 C7 44.6(5) . . . . ?
N4 Fe1 N6 C7 135.6(5) . . . . ?
N8 Fe1 N6 C7 -135.9(5) . . . . ?
C1 Fe1 N6 N7 138.3(3) . . . . ?
C2 Fe1 N6 N7 78(6) . . . . ?
C3 Fe1 N6 N7 -133.1(3) . . . . ?
N4 Fe1 N6 N7 -42.1(3) . . . . ?
N8 Fe1 N6 N7 46.3(3) . . . . ?
C8 C9 N7 N6 -0.2(6) . . . . ?
C8 C9 N7 B1 -178.4(5) . . . . ?
C7 N6 N7 C9 -0.5(5) . . . . ?
Fe1 N6 N7 C9 177.8(3) . . . . ?
C7 N6 N7 B1 178.0(4) . . . . ?
Fe1 N6 N7 B1 -3.8(5) . . . . ?
N5 B1 N7 C9 -122.6(5) . . . . ?
N9 B1 N7 C9 123.4(5) . . . . ?
N5 B1 N7 N6 59.5(5) . . . . ?
N9 B1 N7 N6 -54.6(6) . . . . ?
C11 C10 N8 N9 -0.1(5) . . . . ?
C11 C10 N8 Fe1 -179.6(4) . . . . ?
C1 Fe1 N8 C10 43.5(4) . . . . ?
C2 Fe1 N8 C10 -42.6(4) . . . . ?
C3 Fe1 N8 C10 -119(18) . . . . ?
N4 Fe1 N8 C10 -135.0(4) . . . . ?
N6 Fe1 N8 C10 136.6(4) . . . . ?
C1 Fe1 N8 N9 -136.0(3) . . . . ?
C2 Fe1 N8 N9 137.9(3) . . . . ?
C3 Fe1 N8 N9 62(18) . . . . ?
N4 Fe1 N8 N9 45.5(3) . . . . ?
N6 Fe1 N8 N9 -42.9(3) . . . . ?
C11 C12 N9 N8 0.0(6) . . . . ?
C11 C12 N9 B1 -178.3(5) . . . . ?
C10 N8 N9 C12 0.0(5) . . . . ?
Fe1 N8 N9 C12 179.7(3) . . . . ?
C10 N8 N9 B1 178.6(4) . . . . ?
Fe1 N8 N9 B1 -1.7(5) . . . . ?
N7 B1 N9 C12 -123.8(6) . . . . ?
N5 B1 N9 C12 121.1(6) . . . . ?
N7 B1 N9 N8 58.0(5) . . . . ?
N5 B1 N9 N8 -57.1(5) . . . . ?
C31 C30 N10 Ni1 55(16) . . . . ?
C2 N2 Ni1 O1 7(5) 2_566 . . . ?
C2 N2 Ni1 O7 -37(3) 2_566 . . . ?
C2 N2 Ni1 N1 144(3) 2_566 . . . ?
C2 N2 Ni1 O4 -127(3) 2_566 . . . ?
C2 N2 Ni1 N10 55(3) 2_566 . . . ?
C1 N1 Ni1 O1 159(5) . . . . ?
C1 N1 Ni1 N2 -19(5) . . . . ?
C1 N1 Ni1 O7 179(100) . . . . ?
C1 N1 Ni1 O4 -111(5) . . . . ?
C1 N1 Ni1 N10 68(5) . . . . ?
C30 N10 Ni1 O1 -141.3(11) . . . . ?
C30 N10 Ni1 N2 41.1(11) . . . . ?
C30 N10 Ni1 O7 129.7(11) . . . . ?
C30 N10 Ni1 N1 -51.8(11) . . . . ?
C30 N10 Ni1 O4 -18(5) . . . . ?
N2 Ni1 O1 P1 -74(3) . . . . ?
O7 Ni1 O1 P1 -30.1(3) . . . . ?
N1 Ni1 O1 P1 149.3(3) . . . . ?
O4 Ni1 O1 P1 59.8(3) . . . . ?
N10 Ni1 O1 P1 -122.0(3) . . . . ?
C14 C13 O2 P1 -118.1(9) . . . . ?
C16 C15 O3 P1 -154.3(9) . . . . ?
O1 Ni1 O4 P2 -29.1(2) . . . . ?
N2 Ni1 O4 P2 148.5(2) . . . . ?
O7 Ni1 O4 P2 59.8(3) . . . . ?
N1 Ni1 O4 P2 -118.7(3) . . . . ?
N10 Ni1 O4 P2 -152(4) . . . . ?
C18 C17 O5 P2 168.0(6) . . . . ?
C20 C19 O6 P2 -174.6(7) . . . . ?
O1 Ni1 O7 P3 63.3(3) . . . . ?
N2 Ni1 O7 P3 -118.9(3) . . . . ?
N1 Ni1 O7 P3 44(5) . . . . ?
O4 Ni1 O7 P3 -26.6(3) . . . . ?
N10 Ni1 O7 P3 154.5(3) . . . . ?
C22 C21 O8 P3 -175.9(6) . . . . ?
C24 C23 O9 P3 172.2(11) . . . . ?
Ni1 O1 P1 O3 -152.8(3) . . . . ?
Ni1 O1 P1 O2 98.4(3) . . . . ?
Ni1 O1 P1 Co1 -26.6(3) . . . . ?
C15 O3 P1 O1 3.7(8) . . . . ?
C15 O3 P1 O2 118.7(8) . . . . ?
C15 O3 P1 Co1 -128.0(7) . . . . ?
C13 O2 P1 O1 36.9(6) . . . . ?
C13 O2 P1 O3 -76.6(6) . . . . ?
C13 O2 P1 Co1 168.5(6) . . . . ?
C28 Co1 P1 O1 151.4(5) . . . . ?
C27 Co1 P1 O1 -133.8(7) . . . . ?
C26 Co1 P1 O1 -129.5(3) . . . . ?
C29 Co1 P1 O1 159.8(3) . . . . ?
C25 Co1 P1 O1 -163.0(4) . . . . ?
P3 Co1 P1 O1 57.95(18) . . . . ?
P2 Co1 P1 O1 -31.83(18) . . . . ?
C28 Co1 P1 O3 -83.4(5) . . . . ?
C27 Co1 P1 O3 -8.6(7) . . . . ?
C26 Co1 P1 O3 -4.3(3) . . . . ?
C29 Co1 P1 O3 -75.0(3) . . . . ?
C25 Co1 P1 O3 -37.8(4) . . . . ?
P3 Co1 P1 O3 -176.8(2) . . . . ?
P2 Co1 P1 O3 93.4(2) . . . . ?
C28 Co1 P1 O2 25.3(5) . . . . ?
C27 Co1 P1 O2 100.1(7) . . . . ?
C26 Co1 P1 O2 104.4(3) . . . . ?
C29 Co1 P1 O2 33.7(3) . . . . ?
C25 Co1 P1 O2 71.0(4) . . . . ?
P3 Co1 P1 O2 -68.1(2) . . . . ?
P2 Co1 P1 O2 -157.9(2) . . . . ?
Ni1 O4 P2 O5 98.6(3) . . . . ?
Ni1 O4 P2 O6 -152.2(3) . . . . ?
Ni1 O4 P2 Co1 -26.4(3) . . . . ?
C17 O5 P2 O4 14.7(7) . . . . ?
C17 O5 P2 O6 -99.2(7) . . . . ?
C17 O5 P2 Co1 146.0(6) . . . . ?
C19 O6 P2 O4 -10.8(10) . . . . ?
C19 O6 P2 O5 104.5(9) . . . . ?
C19 O6 P2 Co1 -142.2(9) . . . . ?
C28 Co1 P2 O4 -124.6(4) . . . . ?
C27 Co1 P2 O4 -149.0(4) . . . . ?
C26 Co1 P2 O4 173.1(3) . . . . ?
C29 Co1 P2 O4 -154.9(8) . . . . ?
C25 Co1 P2 O4 150.4(3) . . . . ?
P3 Co1 P2 O4 -32.49(18) . . . . ?
P1 Co1 P2 O4 57.75(18) . . . . ?
C28 Co1 P2 O5 109.3(4) . . . . ?
C27 Co1 P2 O5 85.0(4) . . . . ?
C26 Co1 P2 O5 47.0(4) . . . . ?
C29 Co1 P2 O5 79.1(8) . . . . ?
C25 Co1 P2 O5 24.3(4) . . . . ?
P3 Co1 P2 O5 -158.5(2) . . . . ?
P1 Co1 P2 O5 -68.3(2) . . . . ?
C28 Co1 P2 O6 0.6(4) . . . . ?
C27 Co1 P2 O6 -23.8(4) . . . . ?
C26 Co1 P2 O6 -61.7(4) . . . . ?
C29 Co1 P2 O6 -29.7(9) . . . . ?
C25 Co1 P2 O6 -84.4(4) . . . . ?
P3 Co1 P2 O6 92.7(3) . . . . ?
P1 Co1 P2 O6 -177.0(3) . . . . ?
Ni1 O7 P3 O9 -156.4(3) . . . . ?
Ni1 O7 P3 O8 93.4(3) . . . . ?
Ni1 O7 P3 Co1 -30.8(3) . . . . ?
C23 O9 P3 O7 -18.6(10) . . . . ?
C23 O9 P3 O8 97.9(9) . . . . ?
C23 O9 P3 Co1 -150.0(9) . . . . ?
C21 O8 P3 O7 18.1(8) . . . . ?
C21 O8 P3 O9 -96.7(7) . . . . ?
C21 O8 P3 Co1 149.3(7) . . . . ?
C28 Co1 P3 O7 -172.2(4) . . . . ?
C27 Co1 P3 O7 156.7(4) . . . . ?
C26 Co1 P3 O7 166.1(6) . . . . ?
C29 Co1 P3 O7 -136.2(3) . . . . ?
C25 Co1 P3 O7 -121.6(4) . . . . ?
P1 Co1 P3 O7 -29.2(2) . . . . ?
P2 Co1 P3 O7 61.7(2) . . . . ?
C28 Co1 P3 O9 -47.0(4) . . . . ?
C27 Co1 P3 O9 -78.0(4) . . . . ?
C26 Co1 P3 O9 -68.6(6) . . . . ?
C29 Co1 P3 O9 -11.0(4) . . . . ?
C25 Co1 P3 O9 3.6(4) . . . . ?
P1 Co1 P3 O9 96.0(2) . . . . ?
P2 Co1 P3 O9 -173.1(2) . . . . ?
C28 Co1 P3 O8 61.5(4) . . . . ?
C27 Co1 P3 O8 30.5(4) . . . . ?
C26 Co1 P3 O8 39.9(6) . . . . ?
C29 Co1 P3 O8 97.5(3) . . . . ?
C25 Co1 P3 O8 112.1(4) . . . . ?
P1 Co1 P3 O8 -155.49(19) . . . . ?
P2 Co1 P3 O8 -64.57(19) . . . . ?
