#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:29:40 +0100 (vie 25 de mar de 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014396.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_7014396
loop_
_publ_author_name
'Wang, Ru'
'Kang, Ling-Chen'
'Xiong, Jing'
'Dou, Xiao-Wei'
'Chen, Xiao-Yu'
'Zuo, Jing-Lin'
'You, Xiao-Zeng'
_publ_section_title
;
 Structures and physical properties of oligomeric and polymeric metal
 complexes based on bis(pyridyl)-substituted TTF ligands and an
 inorganic analogue.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              919
_journal_page_last               926
_journal_paper_doi               10.1039/c0dt00739k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C108 H84 B2 Co2 N14 Ni O4 S4'
_chemical_formula_sum            'C108 H84 B2 Co2 N14 Ni O4 S4'
_chemical_formula_weight         1968.34
_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                 117.570(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3052(8)
_cell_length_b                   25.198(2)
_cell_length_c                   20.1921(13)
_cell_measurement_temperature    291(2)
_cell_volume                     4647.9(6)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24757
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.9014
_exptl_absorpt_correction_T_min  0.8431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,2000; Bruker'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         9102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0534
_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)+(0.0500P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                6691
_reflns_number_total             9102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00739K.TXT
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               7014396
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
B1 B 0.8489(3) 0.84575(14) 0.20918(19) 0.0330(7) Uani 1 1 d . . .
H1A H 0.8632 0.8826 0.1985 0.040 Uiso 1 1 d R . .
C1 C 0.0927(4) 0.61235(14) 0.00342(19) 0.0543(10) Uani 1 1 d . . .
H1 H 0.0907 0.6484 -0.0072 0.065 Uiso 1 1 calc R . .
C2 C 0.2181(4) 0.59185(14) 0.05875(18) 0.0479(9) Uani 1 1 d . . .
C3 C 0.3528(3) 0.62330(12) 0.10218(17) 0.0365(7) Uani 1 1 d . . .
C4 C 0.3646(3) 0.67433(13) 0.08864(17) 0.0436(8) Uani 1 1 d . . .
H4 H 0.2847 0.6917 0.0512 0.052 Uiso 1 1 calc R . .
C5 C 0.4929(4) 0.70180(12) 0.12907(17) 0.0409(7) Uani 1 1 d . . .
H5 H 0.4957 0.7374 0.1178 0.049 Uiso 1 1 calc R . .
C6 C 0.4734(3) 0.60050(13) 0.15861(17) 0.0424(8) Uani 1 1 d . . .
H6 H 0.4717 0.5650 0.1709 0.051 Uiso 1 1 calc R . .
C7 C 0.5981(4) 0.63078(13) 0.19737(18) 0.0453(8) Uani 1 1 d . . .
H7 H 0.6780 0.6148 0.2366 0.054 Uiso 1 1 calc R . .
C8 C 1.3001(4) 0.71398(13) 0.45945(18) 0.0443(8) Uani 1 1 d . . .
H8 H 1.3597 0.7201 0.4370 0.053 Uiso 1 1 calc R . .
C9 C 1.3462(4) 0.67986(13) 0.5200(2) 0.0515(9) Uani 1 1 d . . .
H9 H 1.4357 0.6626 0.5368 0.062 Uiso 1 1 calc R . .
C10 C 1.2648(4) 0.67123(13) 0.55501(19) 0.0511(9) Uani 1 1 d . . .
H10 H 1.2980 0.6486 0.5960 0.061 Uiso 1 1 calc R . .
C11 C 1.1308(4) 0.69642(13) 0.52938(18) 0.0442(8) Uani 1 1 d . . .
H11 H 1.0742 0.6908 0.5536 0.053 Uiso 1 1 calc R . .
C12 C 1.0805(4) 0.72958(13) 0.46844(17) 0.0429(8) Uani 1 1 d . . .
H12 H 0.9895 0.7458 0.4512 0.052 Uiso 1 1 calc R . .
C13 C 1.1659(3) 0.73887(12) 0.43245(16) 0.0379(7) Uani 1 1 d . . .
C14 C 1.1214(3) 0.77830(12) 0.37269(16) 0.0359(7) Uani 1 1 d . . .
C15 C 1.2063(4) 0.82067(12) 0.37184(18) 0.0452(8) Uani 1 1 d . . .
H15 H 1.3020 0.8279 0.4072 0.054 Uiso 1 1 calc R . .
C16 C 1.1238(3) 0.84951(12) 0.30975(18) 0.0376(7) Uani 1 1 d . . .
C17 C 1.1614(3) 0.89717(12) 0.28118(17) 0.0368(7) Uani 1 1 d . . .
C18 C 1.2385(4) 0.93794(13) 0.33048(19) 0.0468(8) Uani 1 1 d . . .
H18 H 1.2620 0.9349 0.3807 0.056 Uiso 1 1 calc R . .
C19 C 1.2799(4) 0.98211(13) 0.30647(19) 0.0487(8) Uani 1 1 d . . .
H19 H 1.3332 1.0085 0.3404 0.058 Uiso 1 1 calc R . .
C20 C 1.2435(4) 0.98793(13) 0.23242(19) 0.0477(8) Uani 1 1 d . . .
H20 H 1.2724 1.0181 0.2162 0.057 Uiso 1 1 calc R . .
C21 C 1.1663(4) 0.95012(13) 0.18343(18) 0.0452(8) Uani 1 1 d . . .
H21 H 1.1386 0.9549 0.1330 0.054 Uiso 1 1 calc R . .
C22 C 1.1275(4) 0.90420(13) 0.20664(19) 0.0447(8) Uani 1 1 d . . .
H22 H 1.0780 0.8776 0.1721 0.054 Uiso 1 1 calc R . .
C23 C 0.8139(4) 0.64398(13) 0.10168(19) 0.0448(8) Uani 1 1 d . . .
H23 H 0.8903 0.6522 0.1484 0.054 Uiso 1 1 calc R . .
C24 C 0.7796(4) 0.59063(14) 0.08066(18) 0.0465(8) Uani 1 1 d . . .
H24 H 0.8313 0.5635 0.1135 0.056 Uiso 1 1 calc R . .
C25 C 0.6701(4) 0.57926(14) 0.01176(18) 0.0470(8) Uani 1 1 d . . .
H25 H 0.6450 0.5440 -0.0014 0.056 Uiso 1 1 calc R . .
C26 C 0.5957(4) 0.61794(13) -0.0387(2) 0.0481(8) Uani 1 1 d . . .
H26 H 0.5248 0.6096 -0.0868 0.058 Uiso 1 1 calc R . .
C27 C 0.6290(4) 0.66969(13) -0.01614(18) 0.0436(8) Uani 1 1 d . . .
H27 H 0.5769 0.6964 -0.0498 0.052 Uiso 1 1 calc R . .
C28 C 0.7358(4) 0.68406(13) 0.05392(17) 0.0423(7) Uani 1 1 d . . .
C29 C 0.7595(3) 0.73945(13) 0.07389(17) 0.0397(7) Uani 1 1 d . . .
C30 C 0.7427(3) 0.78231(13) 0.02715(17) 0.0410(7) Uani 1 1 d . . .
H30 H 0.7186 0.7804 -0.0232 0.049 Uiso 1 1 calc R . .
C31 C 0.7678(3) 0.82728(12) 0.06798(16) 0.0343(6) Uani 1 1 d . . .
C32 C 0.7605(4) 0.88259(15) 0.04289(19) 0.0490(9) Uani 1 1 d . . .
C33 C 0.8191(4) 0.89591(14) -0.00407(18) 0.0470(8) Uani 1 1 d . . .
H33 H 0.8613 0.8697 -0.0203 0.056 Uiso 1 1 calc R . .
C34 C 0.8159(3) 0.94753(12) -0.02734(18) 0.0417(8) Uani 1 1 d . . .
H34 H 0.8547 0.9555 -0.0596 0.050 Uiso 1 1 calc R . .
C35 C 0.7572(4) 0.98683(14) -0.00404(19) 0.0510(9) Uani 1 1 d . . .
H35 H 0.7587 1.0218 -0.0184 0.061 Uiso 1 1 calc R . .
C36 C 0.6957(4) 0.97403(13) 0.04114(17) 0.0439(8) Uani 1 1 d . . .
H36 H 0.6524 1.0007 0.0561 0.053 Uiso 1 1 calc R . .
C37 C 0.6960(4) 0.92310(14) 0.0649(2) 0.0563(9) Uani 1 1 d . . .
H37 H 0.6535 0.9155 0.0956 0.068 Uiso 1 1 calc R . .
C38 C 0.5348(4) 0.72131(14) 0.3122(2) 0.0513(9) Uani 1 1 d . . .
H38 H 0.6358 0.7164 0.3360 0.062 Uiso 1 1 calc R . .
C39 C 0.4446(4) 0.68455(14) 0.31979(19) 0.0470(8) Uani 1 1 d . . .
H39 H 0.4855 0.6544 0.3485 0.056 Uiso 1 1 calc R . .
C40 C 0.2956(4) 0.69110(12) 0.28611(19) 0.0458(8) Uani 1 1 d . . .
H40 H 0.2363 0.6656 0.2918 0.055 Uiso 1 1 calc R . .
C41 C 0.2349(4) 0.73577(13) 0.24377(18) 0.0438(8) Uani 1 1 d . . .
H41 H 0.1342 0.7411 0.2209 0.053 Uiso 1 1 calc R . .
C42 C 0.3243(4) 0.77178(14) 0.23607(18) 0.0472(8) Uani 1 1 d . . .
H42 H 0.2828 0.8020 0.2075 0.057 Uiso 1 1 calc R . .
C43 C 0.4739(3) 0.76577(12) 0.26857(17) 0.0398(7) Uani 1 1 d . . .
C44 C 0.5642(3) 0.80728(12) 0.25670(17) 0.0356(7) Uani 1 1 d . . .
C45 C 0.5440(4) 0.86078(13) 0.25602(17) 0.0424(7) Uani 1 1 d . . .
H45 H 0.4722 0.8783 0.2634 0.051 Uiso 1 1 calc R . .
C46 C 0.6502(3) 0.88385(12) 0.24235(18) 0.0388(7) Uani 1 1 d . . .
C47 C 0.6773(4) 0.93962(13) 0.23599(19) 0.0444(8) Uani 1 1 d . . .
C48 C 0.5601(4) 0.97335(13) 0.19782(18) 0.0451(8) Uani 1 1 d . . .
H48 H 0.4655 0.9598 0.1776 0.054 Uiso 1 1 calc R . .
C49 C 0.5799(4) 1.02698(14) 0.1888(2) 0.0512(9) Uani 1 1 d . . .
H49 H 0.5005 1.0493 0.1629 0.061 Uiso 1 1 calc R . .
C50 C 0.7207(4) 1.04571(14) 0.2195(2) 0.0493(8) Uani 1 1 d . . .
H50 H 0.7359 1.0813 0.2133 0.059 Uiso 1 1 calc R . .
C51 C 0.8393(4) 1.01410(14) 0.25891(19) 0.0503(9) Uani 1 1 d . . .
H51 H 0.9334 1.0282 0.2798 0.060 Uiso 1 1 calc R . .
C52 C 0.8181(4) 0.96144(13) 0.26728(18) 0.0435(8) Uani 1 1 d . . .
H52 H 0.8986 0.9398 0.2942 0.052 Uiso 1 1 calc R . .
C53 C 0.9368(4) 0.65117(13) 0.32048(18) 0.0416(8) Uani 1 1 d . . .
C54 C 1.0242(4) 0.60473(13) 0.36927(18) 0.0466(8) Uani 1 1 d . . .
H54A H 1.0681 0.5853 0.3438 0.070 Uiso 1 1 d R . .
H54B H 0.9607 0.5816 0.3789 0.070 Uiso 1 1 d R . .
H54C H 1.0995 0.6181 0.4157 0.070 Uiso 1 1 d R . .
Co1 Co 0.80502(4) 0.728249(15) 0.24452(2) 0.02992(11) Uani 1 1 d . . .
N1 N 0.9906(2) 0.78069(9) 0.31174(13) 0.0309(5) Uani 1 1 d . . .
N2 N 0.9927(3) 0.82451(10) 0.27307(13) 0.0400(6) Uani 1 1 d . . .
N3 N 0.7970(3) 0.75832(10) 0.14267(13) 0.0354(6) Uani 1 1 d . . .
N4 N 0.8027(3) 0.81208(10) 0.13832(14) 0.0376(6) Uani 1 1 d . . .
N5 N 0.6796(3) 0.79586(10) 0.24535(13) 0.0329(5) Uani 1 1 d . . .
N6 N 0.7313(3) 0.84357(9) 0.23590(13) 0.0324(5) Uani 1 1 d . . .
N7 N 0.6108(3) 0.68083(10) 0.18229(15) 0.0395(6) Uani 1 1 d . . .
Ni1 Ni 0.0000 0.5000 0.0000 0.04865(17) Uani 1 2 d S . .
O1 O 0.8529(3) 0.67360(9) 0.33976(13) 0.0496(6) Uani 1 1 d . . .
O2 O 0.9559(2) 0.66547(9) 0.27136(12) 0.0444(5) Uani 1 1 d . . .
S1 S -0.05693(10) 0.57687(4) -0.04627(5) 0.0508(2) Uani 1 1 d . . .
S2 S 0.21180(10) 0.52662(3) 0.07666(5) 0.0501(2) 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'
Co Co 0.3494 0.9721 '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'
Ni Ni 0.3393 1.1124 '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'
S S 0.1246 0.1234 '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
N4 B1 N6 110.6(2) . . ?
N4 B1 N2 110.6(2) . . ?
N6 B1 N2 107.6(2) . . ?
N4 B1 H1A 109.4 . . ?
N6 B1 H1A 109.5 . . ?
N2 B1 H1A 109.2 . . ?
C2 C1 S1 123.8(3) . . ?
C2 C1 H1 118.1 . . ?
S1 C1 H1 118.1 . . ?
C1 C2 C3 123.8(3) . . ?
C1 C2 S2 115.4(2) . . ?
C3 C2 S2 120.8(2) . . ?
C4 C3 C6 116.4(3) . . ?
C4 C3 C2 122.9(3) . . ?
C6 C3 C2 120.7(3) . . ?
C3 C4 C5 121.2(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
N7 C5 C4 123.9(3) . . ?
N7 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C3 C6 C7 119.2(3) . . ?
C3 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
N7 C7 C6 124.2(3) . . ?
N7 C7 H7 117.9 . . ?
C6 C7 H7 117.9 . . ?
C13 C8 C9 120.1(3) . . ?
C13 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.2(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 118.4(3) . . ?
C8 C13 C14 120.6(3) . . ?
C12 C13 C14 120.7(3) . . ?
N1 C14 C15 109.0(3) . . ?
N1 C14 C13 125.8(3) . . ?
C15 C14 C13 125.1(3) . . ?
C16 C15 C14 107.2(3) . . ?
C16 C15 H15 126.4 . . ?
C14 C15 H15 126.4 . . ?
C15 C16 N2 107.2(3) . . ?
C15 C16 C17 129.7(3) . . ?
N2 C16 C17 123.0(3) . . ?
C22 C17 C18 117.0(3) . . ?
C22 C17 C16 123.6(3) . . ?
C18 C17 C16 119.4(3) . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C17 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C28 C23 C24 120.6(3) . . ?
C28 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 122.0(3) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C27 117.7(3) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 H26 121.1 . . ?
C26 C27 C28 123.2(3) . . ?
C26 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
C23 C28 C27 117.3(3) . . ?
C23 C28 C29 123.2(3) . . ?
C27 C28 C29 119.5(3) . . ?
N3 C29 C30 108.2(3) . . ?
N3 C29 C28 124.2(3) . . ?
C30 C29 C28 127.6(3) . . ?
C31 C30 C29 107.9(3) . . ?
C31 C30 H30 126.0 . . ?
C29 C30 H30 126.0 . . ?
N4 C31 C30 106.6(3) . . ?
N4 C31 C32 125.2(3) . . ?
C30 C31 C32 128.1(3) . . ?
C33 C32 C37 117.7(3) . . ?
C33 C32 C31 119.8(3) . . ?
C37 C32 C31 122.5(3) . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 121.1(3) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 118.6(3) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C35 C36 C37 121.8(3) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C32 119.8(4) . . ?
C36 C37 H37 120.1 . . ?
C32 C37 H37 120.1 . . ?
C39 C38 C43 119.2(3) . . ?
C39 C38 H38 120.4 . . ?
C43 C38 H38 120.4 . . ?
C38 C39 C40 121.7(3) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C41 119.3(3) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C42 C41 C40 118.8(3) . . ?
C42 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
C41 C42 C43 122.9(3) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 H42 118.5 . . ?
C42 C43 C38 118.1(3) . . ?
C42 C43 C44 119.4(3) . . ?
C38 C43 C44 122.5(3) . . ?
N5 C44 C45 110.7(3) . . ?
N5 C44 C43 123.0(3) . . ?
C45 C44 C43 126.2(3) . . ?
C44 C45 C46 106.7(3) . . ?
C44 C45 H45 126.6 . . ?
C46 C45 H45 126.6 . . ?
N6 C46 C45 106.6(3) . . ?
N6 C46 C47 124.3(3) . . ?
C45 C46 C47 129.1(3) . . ?
C48 C47 C52 117.8(3) . . ?
C48 C47 C46 119.4(3) . . ?
C52 C47 C46 122.9(3) . . ?
C47 C48 C49 121.8(3) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 H48 119.1 . . ?
C50 C49 C48 117.7(3) . . ?
C50 C49 H49 121.2 . . ?
C48 C49 H49 121.2 . . ?
C51 C50 C49 122.5(3) . . ?
C51 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
C50 C51 C52 119.1(3) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
C51 C52 C47 121.1(3) . . ?
C51 C52 H52 119.4 . . ?
C47 C52 H52 119.4 . . ?
O2 C53 O1 123.3(3) . . ?
O2 C53 C54 120.6(3) . . ?
O1 C53 C54 115.9(3) . . ?
O2 C53 Co1 58.80(18) . . ?
O1 C53 Co1 64.57(17) . . ?
C54 C53 Co1 177.6(2) . . ?
C53 C54 H54A 109.2 . . ?
C53 C54 H54B 109.9 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.3 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O2 Co1 N5 166.25(9) . . ?
O2 Co1 N3 101.96(9) . . ?
N5 Co1 N3 88.33(9) . . ?
O2 Co1 N7 96.25(9) . . ?
N5 Co1 N7 92.55(9) . . ?
N3 Co1 N7 91.33(10) . . ?
O2 Co1 N1 87.99(9) . . ?
N5 Co1 N1 82.69(9) . . ?
N3 Co1 N1 90.92(9) . . ?
N7 Co1 N1 174.68(10) . . ?
O2 Co1 O1 58.06(9) . . ?
N5 Co1 O1 112.24(9) . . ?
N3 Co1 O1 159.37(10) . . ?
N7 Co1 O1 86.32(9) . . ?
N1 Co1 O1 93.24(9) . . ?
O2 Co1 C53 27.97(10) . . ?
N5 Co1 C53 141.66(11) . . ?
N3 Co1 C53 129.71(11) . . ?
N7 Co1 C53 91.23(10) . . ?
N1 Co1 C53 91.04(9) . . ?
O1 Co1 C53 30.10(10) . . ?
C14 N1 N2 106.7(2) . . ?
C14 N1 Co1 139.1(2) . . ?
N2 N1 Co1 111.97(16) . . ?
C16 N2 N1 109.9(2) . . ?
C16 N2 B1 128.6(3) . . ?
N1 N2 B1 119.9(2) . . ?
C29 N3 N4 106.6(2) . . ?
C29 N3 Co1 136.6(2) . . ?
N4 N3 Co1 115.32(18) . . ?
C31 N4 N3 110.6(2) . . ?
C31 N4 B1 129.8(3) . . ?
N3 N4 B1 119.6(2) . . ?
C44 N5 N6 105.6(2) . . ?
C44 N5 Co1 139.2(2) . . ?
N6 N5 Co1 115.09(17) . . ?
C46 N6 N5 110.4(2) . . ?
C46 N6 B1 128.8(3) . . ?
N5 N6 B1 120.2(2) . . ?
C5 N7 C7 115.1(3) . . ?
C5 N7 Co1 120.9(2) . . ?
C7 N7 Co1 123.9(2) . . ?
S1 Ni1 S1 180.000(19) . 3_565 ?
S1 Ni1 S2 89.19(3) . 3_565 ?
S1 Ni1 S2 90.81(3) 3_565 3_565 ?
S1 Ni1 S2 90.81(3) . . ?
S1 Ni1 S2 89.19(3) 3_565 . ?
S2 Ni1 S2 180.00(5) 3_565 . ?
C53 O1 Co1 85.34(19) . . ?
C53 O2 Co1 93.2(2) . . ?
C1 S1 Ni1 103.69(13) . . ?
C2 S2 Ni1 106.28(11) . . ?
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 N4 1.537(4) . ?
B1 N6 1.539(4) . ?
B1 N2 1.542(4) . ?
B1 H1A 0.9800 . ?
C1 C2 1.360(5) . ?
C1 S1 1.659(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.482(4) . ?
C2 S2 1.691(3) . ?
C3 C4 1.332(4) . ?
C3 C6 1.364(4) . ?
C4 C5 1.377(4) . ?
C4 H4 0.9300 . ?
C5 N7 1.304(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(4) . ?
C6 H6 0.9300 . ?
C7 N7 1.318(4) . ?
C7 H7 0.9300 . ?
C8 C13 1.380(5) . ?
C8 C9 1.387(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.341(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.463(4) . ?
C14 N1 1.341(4) . ?
C14 C15 1.386(4) . ?
C15 C16 1.355(4) . ?
C15 H15 0.9300 . ?
C16 N2 1.358(4) . ?
C16 C17 1.460(4) . ?
C17 C22 1.390(4) . ?
C17 C18 1.395(4) . ?
C18 C19 1.359(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.338(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.371(5) . ?
C23 C24 1.405(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.356(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.361(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.371(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.442(4) . ?
C29 N3 1.344(4) . ?
C29 C30 1.391(4) . ?
C30 C31 1.354(4) . ?
C30 H30 0.9300 . ?
C31 N4 1.349(4) . ?
C31 C32 1.473(5) . ?
C32 C33 1.380(5) . ?
C32 C37 1.398(5) . ?
C33 C34 1.378(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.353(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.369(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.370(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.370(5) . ?
C38 C43 1.383(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.371(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.376(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.352(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.377(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.492(4) . ?
C44 N5 1.342(4) . ?
C44 C45 1.363(4) . ?
C45 C46 1.375(5) . ?
C45 H45 0.9300 . ?
C46 N6 1.359(4) . ?
C46 C47 1.450(4) . ?
C47 C48 1.384(5) . ?
C47 C52 1.399(5) . ?
C48 C49 1.391(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.371(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.364(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.368(5) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 O2 1.154(4) . ?
C53 O1 1.237(4) . ?
C53 C54 1.527(4) . ?
C53 Co1 2.458(3) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
Co1 O2 2.106(2) . ?
Co1 N5 2.143(3) . ?
Co1 N3 2.157(2) . ?
Co1 N7 2.164(2) . ?
Co1 N1 2.201(2) . ?
Co1 O1 2.227(2) . ?
N1 N2 1.358(3) . ?
N3 N4 1.360(3) . ?
N5 N6 1.363(3) . ?
Ni1 S1 2.1121(9) . ?
Ni1 S1 2.1121(9) 3_565 ?
Ni1 S2 2.1172(8) 3_565 ?
Ni1 S2 2.1172(8) . ?
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
S1 C1 C2 C3 178.7(3) . . . . ?
S1 C1 C2 S2 -1.9(5) . . . . ?
C1 C2 C3 C4 -2.8(6) . . . . ?
S2 C2 C3 C4 177.9(3) . . . . ?
C1 C2 C3 C6 177.9(4) . . . . ?
S2 C2 C3 C6 -1.5(5) . . . . ?
C6 C3 C4 C5 1.0(5) . . . . ?
C2 C3 C4 C5 -178.4(3) . . . . ?
C3 C4 C5 N7 0.3(6) . . . . ?
C4 C3 C6 C7 -0.3(5) . . . . ?
C2 C3 C6 C7 179.1(3) . . . . ?
C3 C6 C7 N7 -1.9(6) . . . . ?
C13 C8 C9 C10 -1.8(5) . . . . ?
C8 C9 C10 C11 0.9(5) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C10 C11 C12 C13 -1.1(5) . . . . ?
C9 C8 C13 C12 1.2(5) . . . . ?
C9 C8 C13 C14 174.8(3) . . . . ?
C11 C12 C13 C8 0.2(5) . . . . ?
C11 C12 C13 C14 -173.4(3) . . . . ?
C8 C13 C14 N1 133.7(3) . . . . ?
C12 C13 C14 N1 -52.8(4) . . . . ?
C8 C13 C14 C15 -49.2(5) . . . . ?
C12 C13 C14 C15 124.3(4) . . . . ?
N1 C14 C15 C16 1.0(4) . . . . ?
C13 C14 C15 C16 -176.4(3) . . . . ?
C14 C15 C16 N2 -1.2(4) . . . . ?
C14 C15 C16 C17 -178.2(3) . . . . ?
C15 C16 C17 C22 134.9(4) . . . . ?
N2 C16 C17 C22 -41.8(5) . . . . ?
C15 C16 C17 C18 -43.6(5) . . . . ?
N2 C16 C17 C18 139.7(3) . . . . ?
C22 C17 C18 C19 -0.9(5) . . . . ?
C16 C17 C18 C19 177.7(3) . . . . ?
C17 C18 C19 C20 1.5(6) . . . . ?
C18 C19 C20 C21 0.3(6) . . . . ?
C19 C20 C21 C22 -2.6(6) . . . . ?
C20 C21 C22 C17 3.2(5) . . . . ?
C18 C17 C22 C21 -1.4(5) . . . . ?
C16 C17 C22 C21 -179.9(3) . . . . ?
C28 C23 C24 C25 1.4(5) . . . . ?
C23 C24 C25 C26 2.4(5) . . . . ?
C24 C25 C26 C27 -3.9(5) . . . . ?
C25 C26 C27 C28 1.7(5) . . . . ?
C24 C23 C28 C27 -3.4(5) . . . . ?
C24 C23 C28 C29 176.0(3) . . . . ?
C26 C27 C28 C23 1.9(5) . . . . ?
C26 C27 C28 C29 -177.5(3) . . . . ?
C23 C28 C29 N3 -34.8(5) . . . . ?
C27 C28 C29 N3 144.6(3) . . . . ?
C23 C28 C29 C30 148.1(4) . . . . ?
C27 C28 C29 C30 -32.5(5) . . . . ?
N3 C29 C30 C31 -1.1(4) . . . . ?
C28 C29 C30 C31 176.4(3) . . . . ?
C29 C30 C31 N4 1.5(3) . . . . ?
C29 C30 C31 C32 -178.8(3) . . . . ?
N4 C31 C32 C33 136.8(3) . . . . ?
C30 C31 C32 C33 -42.7(5) . . . . ?
N4 C31 C32 C37 -43.0(5) . . . . ?
C30 C31 C32 C37 137.4(4) . . . . ?
C37 C32 C33 C34 1.0(5) . . . . ?
C31 C32 C33 C34 -178.9(3) . . . . ?
C32 C33 C34 C35 1.0(5) . . . . ?
C33 C34 C35 C36 -2.4(5) . . . . ?
C34 C35 C36 C37 2.0(5) . . . . ?
C35 C36 C37 C32 0.0(5) . . . . ?
C33 C32 C37 C36 -1.4(5) . . . . ?
C31 C32 C37 C36 178.5(3) . . . . ?
C43 C38 C39 C40 -0.9(5) . . . . ?
C38 C39 C40 C41 -0.2(5) . . . . ?
C39 C40 C41 C42 0.6(5) . . . . ?
C40 C41 C42 C43 0.2(5) . . . . ?
C41 C42 C43 C38 -1.3(5) . . . . ?
C41 C42 C43 C44 179.5(3) . . . . ?
C39 C38 C43 C42 1.7(5) . . . . ?
C39 C38 C43 C44 -179.3(3) . . . . ?
C42 C43 C44 N5 -140.1(3) . . . . ?
C38 C43 C44 N5 40.8(5) . . . . ?
C42 C43 C44 C45 40.2(5) . . . . ?
C38 C43 C44 C45 -138.8(4) . . . . ?
N5 C44 C45 C46 1.1(4) . . . . ?
C43 C44 C45 C46 -179.2(3) . . . . ?
C44 C45 C46 N6 -0.5(4) . . . . ?
C44 C45 C46 C47 180.0(3) . . . . ?
N6 C46 C47 C48 139.4(3) . . . . ?
C45 C46 C47 C48 -41.2(5) . . . . ?
N6 C46 C47 C52 -40.9(5) . . . . ?
C45 C46 C47 C52 138.5(4) . . . . ?
C52 C47 C48 C49 1.5(5) . . . . ?
C46 C47 C48 C49 -178.8(3) . . . . ?
C47 C48 C49 C50 -0.3(5) . . . . ?
C48 C49 C50 C51 -1.1(6) . . . . ?
C49 C50 C51 C52 1.1(6) . . . . ?
C50 C51 C52 C47 0.2(5) . . . . ?
C48 C47 C52 C51 -1.5(5) . . . . ?
C46 C47 C52 C51 178.8(3) . . . . ?
O1 C53 Co1 O2 178.4(3) . . . . ?
C54 C53 Co1 O2 76(7) . . . . ?
O2 C53 Co1 N5 -163.26(17) . . . . ?
O1 C53 Co1 N5 15.2(3) . . . . ?
C54 C53 Co1 N5 -87(7) . . . . ?
O2 C53 Co1 N3 8.3(2) . . . . ?
O1 C53 Co1 N3 -173.26(16) . . . . ?
C54 C53 Co1 N3 85(7) . . . . ?
O2 C53 Co1 N7 101.1(2) . . . . ?
O1 C53 Co1 N7 -80.50(19) . . . . ?
C54 C53 Co1 N7 177(100) . . . . ?
O2 C53 Co1 N1 -83.8(2) . . . . ?
O1 C53 Co1 N1 94.69(18) . . . . ?
C54 C53 Co1 N1 -7(7) . . . . ?
O2 C53 Co1 O1 -178.4(3) . . . . ?
C54 C53 Co1 O1 -102(7) . . . . ?
C15 C14 N1 N2 -0.5(3) . . . . ?
C13 C14 N1 N2 177.0(3) . . . . ?
C15 C14 N1 Co1 160.2(2) . . . . ?
C13 C14 N1 Co1 -22.4(5) . . . . ?
O2 Co1 N1 C14 -32.4(3) . . . . ?
N5 Co1 N1 C14 137.5(3) . . . . ?
N3 Co1 N1 C14 -134.3(3) . . . . ?
N7 Co1 N1 C14 110.6(10) . . . . ?
O1 Co1 N1 C14 25.4(3) . . . . ?
C53 Co1 N1 C14 -4.6(3) . . . . ?
O2 Co1 N1 N2 127.6(2) . . . . ?
N5 Co1 N1 N2 -62.53(19) . . . . ?
N3 Co1 N1 N2 25.7(2) . . . . ?
N7 Co1 N1 N2 -89.4(10) . . . . ?
O1 Co1 N1 N2 -174.5(2) . . . . ?
C53 Co1 N1 N2 155.4(2) . . . . ?
C15 C16 N2 N1 0.9(4) . . . . ?
C17 C16 N2 N1 178.2(3) . . . . ?
C15 C16 N2 B1 166.0(3) . . . . ?
C17 C16 N2 B1 -16.7(5) . . . . ?
C14 N1 N2 C16 -0.2(3) . . . . ?
Co1 N1 N2 C16 -166.7(2) . . . . ?
C14 N1 N2 B1 -166.8(3) . . . . ?
Co1 N1 N2 B1 26.7(3) . . . . ?
N4 B1 N2 C16 118.2(3) . . . . ?
N6 B1 N2 C16 -120.9(3) . . . . ?
N4 B1 N2 N1 -78.0(3) . . . . ?
N6 B1 N2 N1 42.9(3) . . . . ?
C30 C29 N3 N4 0.2(3) . . . . ?
C28 C29 N3 N4 -177.4(3) . . . . ?
C30 C29 N3 Co1 165.0(2) . . . . ?
C28 C29 N3 Co1 -12.6(5) . . . . ?
O2 Co1 N3 C29 61.0(3) . . . . ?
N5 Co1 N3 C29 -128.1(3) . . . . ?
N7 Co1 N3 C29 -35.6(3) . . . . ?
N1 Co1 N3 C29 149.2(3) . . . . ?
O1 Co1 N3 C29 47.5(4) . . . . ?
C53 Co1 N3 C29 57.1(3) . . . . ?
O2 Co1 N3 N4 -135.18(19) . . . . ?
N5 Co1 N3 N4 35.6(2) . . . . ?
N7 Co1 N3 N4 128.1(2) . . . . ?
N1 Co1 N3 N4 -47.0(2) . . . . ?
O1 Co1 N3 N4 -148.8(2) . . . . ?
C53 Co1 N3 N4 -139.15(19) . . . . ?
C30 C31 N4 N3 -1.4(3) . . . . ?
C32 C31 N4 N3 178.9(3) . . . . ?
C30 C31 N4 B1 176.7(3) . . . . ?
C32 C31 N4 B1 -2.9(5) . . . . ?
C29 N3 N4 C31 0.7(3) . . . . ?
Co1 N3 N4 C31 -167.71(19) . . . . ?
C29 N3 N4 B1 -177.6(2) . . . . ?
Co1 N3 N4 B1 13.9(3) . . . . ?
N6 B1 N4 C31 113.3(3) . . . . ?
N2 B1 N4 C31 -127.6(3) . . . . ?
N6 B1 N4 N3 -68.7(3) . . . . ?
N2 B1 N4 N3 50.4(3) . . . . ?
C45 C44 N5 N6 -1.2(3) . . . . ?
C43 C44 N5 N6 179.1(3) . . . . ?
C45 C44 N5 Co1 174.3(2) . . . . ?
C43 C44 N5 Co1 -5.4(5) . . . . ?
O2 Co1 N5 C44 -86.0(5) . . . . ?
N3 Co1 N5 C44 135.2(3) . . . . ?
N7 Co1 N5 C44 43.9(3) . . . . ?
N1 Co1 N5 C44 -133.7(3) . . . . ?
O1 Co1 N5 C44 -43.2(3) . . . . ?
C53 Co1 N5 C44 -51.3(4) . . . . ?
O2 Co1 N5 N6 89.2(4) . . . . ?
N3 Co1 N5 N6 -49.69(19) . . . . ?
N7 Co1 N5 N6 -140.95(19) . . . . ?
N1 Co1 N5 N6 41.45(18) . . . . ?
O1 Co1 N5 N6 131.98(18) . . . . ?
C53 Co1 N5 N6 123.8(2) . . . . ?
C45 C46 N6 N5 -0.2(3) . . . . ?
C47 C46 N6 N5 179.4(3) . . . . ?
C45 C46 N6 B1 169.9(3) . . . . ?
C47 C46 N6 B1 -10.5(5) . . . . ?
C44 N5 N6 C46 0.8(3) . . . . ?
Co1 N5 N6 C46 -175.89(19) . . . . ?
C44 N5 N6 B1 -170.3(2) . . . . ?
Co1 N5 N6 B1 13.0(3) . . . . ?
N4 B1 N6 C46 -117.9(3) . . . . ?
N2 B1 N6 C46 121.2(3) . . . . ?
N4 B1 N6 N5 51.3(3) . . . . ?
N2 B1 N6 N5 -69.5(3) . . . . ?
C4 C5 N7 C7 -2.3(5) . . . . ?
C4 C5 N7 Co1 -178.3(3) . . . . ?
C6 C7 N7 C5 3.1(5) . . . . ?
C6 C7 N7 Co1 178.9(3) . . . . ?
O2 Co1 N7 C5 -152.3(3) . . . . ?
N5 Co1 N7 C5 38.2(3) . . . . ?
N3 Co1 N7 C5 -50.2(3) . . . . ?
N1 Co1 N7 C5 64.9(11) . . . . ?
O1 Co1 N7 C5 150.4(3) . . . . ?
C53 Co1 N7 C5 -179.9(3) . . . . ?
O2 Co1 N7 C7 32.1(3) . . . . ?
N5 Co1 N7 C7 -137.3(3) . . . . ?
N3 Co1 N7 C7 134.3(3) . . . . ?
N1 Co1 N7 C7 -110.7(10) . . . . ?
O1 Co1 N7 C7 -25.2(3) . . . . ?
C53 Co1 N7 C7 4.5(3) . . . . ?
O2 C53 O1 Co1 1.6(3) . . . . ?
C54 C53 O1 Co1 177.4(2) . . . . ?
O2 Co1 O1 C53 -0.86(17) . . . . ?
N5 Co1 O1 C53 -169.89(17) . . . . ?
N3 Co1 O1 C53 14.8(4) . . . . ?
N7 Co1 O1 C53 98.85(19) . . . . ?
N1 Co1 O1 C53 -86.46(19) . . . . ?
O1 C53 O2 Co1 -1.7(3) . . . . ?
C54 C53 O2 Co1 -177.3(3) . . . . ?
N5 Co1 O2 C53 48.7(5) . . . . ?
N3 Co1 O2 C53 -173.48(19) . . . . ?
N7 Co1 O2 C53 -80.8(2) . . . . ?
N1 Co1 O2 C53 96.0(2) . . . . ?
O1 Co1 O2 C53 0.92(19) . . . . ?
C2 C1 S1 Ni1 1.5(4) . . . . ?
S1 Ni1 S1 C1 -38(9) 3_565 . . . ?
S2 Ni1 S1 C1 179.58(16) 3_565 . . . ?
S2 Ni1 S1 C1 -0.42(16) . . . . ?
C1 C2 S2 Ni1 1.2(3) . . . . ?
C3 C2 S2 Ni1 -179.4(2) . . . . ?
S1 Ni1 S2 C2 -0.34(14) . . . . ?
S1 Ni1 S2 C2 179.66(14) 3_565 . . . ?
S2 Ni1 S2 C2 -103(100) 3_565 . . . ?
