#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:03:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179229 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/49/4314917.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_4314917
loop_
_publ_author_name
'Yan-Hong Peng'
'Yi-Fei Meng'
'Liang Hu'
'Quan-Xiu Li'
'Yi-Zhi Li'
'Jing-Lin Zuo'
'Xiao-Zeng You'
_publ_section_title
;
 Syntheses, Structures, and Magnetic Properties of Heterobimetallic
 Clusters with Tricyanometalate and π-Conjugated Ligands Containing
 1,3-Dithiol-2-ylidene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1905
_journal_page_last               1912
_journal_paper_doi               10.1021/ic9023713
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C112 H80 B2 Cl2 Fe2 N34 Ni2 O14 S16'
_chemical_formula_weight         2960.70
_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                99.914(2)
_cell_angle_beta                 91.470(3)
_cell_angle_gamma                101.981(2)
_cell_formula_units_Z            1
_cell_length_a                   14.668(2)
_cell_length_b                   14.929(2)
_cell_length_c                   18.808(3)
_cell_measurement_reflns_used    1855
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      1.9
_cell_volume                     3960.6(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21475
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.8579
_exptl_absorpt_correction_T_min  0.8241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             1510
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     883
_refine_ls_number_reflns         15169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0588
_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)+(0.0400P)²+1.2200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                10686
_reflns_number_total             15169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9023713_si_002_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        3960.7(10)
_cod_database_code               4314917
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 0.1208(3) 0.5684(3) 0.3472(2) 0.0402(9) Uani 1 1 d . . .
H20A H 0.0781 0.5917 0.3177 0.048 Uiso 1 1 calc R . .
C1 C 0.2620(2) 0.6763(2) 0.29997(19) 0.0424(8) Uani 1 1 d . . .
H1 H 0.2294 0.7038 0.2698 0.051 Uiso 1 1 calc R . .
C2 C 0.3556(3) 0.6942(3) 0.31191(19) 0.0462(9) Uani 1 1 d . . .
H2 H 0.3995 0.7361 0.2924 0.055 Uiso 1 1 calc R . .
C3 C 0.3732(3) 0.6356(2) 0.36060(17) 0.0422(8) Uani 1 1 d . . .
H3 H 0.4316 0.6324 0.3790 0.051 Uiso 1 1 calc R . .
C4 C 0.0542(3) 0.3987(3) 0.27438(19) 0.0478(9) Uani 1 1 d . . .
H4 H 0.0114 0.4097 0.2414 0.057 Uiso 1 1 calc R . .
C5 C 0.0716(3) 0.3155(3) 0.28043(19) 0.0470(9) Uani 1 1 d . . .
H5 H 0.0420 0.2585 0.2528 0.056 Uiso 1 1 calc R . .
C6 C 0.1419(2) 0.3293(2) 0.33546(19) 0.0424(8) Uani 1 1 d . . .
H6 H 0.1676 0.2836 0.3511 0.051 Uiso 1 1 calc R . .
C7 C 0.0385(3) 0.6278(2) 0.4646(2) 0.0454(9) Uani 1 1 d . . .
H7 H -0.0079 0.6526 0.4457 0.055 Uiso 1 1 calc R . .
C8 C 0.0546(2) 0.6240(2) 0.53591(19) 0.0402(8) Uani 1 1 d . . .
H8 H 0.0219 0.6470 0.5741 0.048 Uiso 1 1 calc R . .
C9 C 0.1278(2) 0.5802(2) 0.5412(2) 0.0421(8) Uani 1 1 d . . .
H9 H 0.1519 0.5678 0.5839 0.051 Uiso 1 1 calc R . .
C10 C 0.3503(2) 0.4291(2) 0.40778(19) 0.0383(8) Uani 1 1 d . . .
C11 C 0.2241(2) 0.4055(2) 0.50258(19) 0.0411(8) Uani 1 1 d . . .
C12 C 0.3451(2) 0.5681(2) 0.51267(18) 0.0355(7) Uani 1 1 d . . .
C13 C 0.5740(2) 0.7482(2) 0.51095(19) 0.0415(8) Uani 1 1 d . . .
H13 H 0.5765 0.6855 0.5020 0.050 Uiso 1 1 calc R . .
C14 C 0.6018(2) 0.8016(2) 0.4573(2) 0.0405(8) Uani 1 1 d . . .
H14 H 0.6183 0.7746 0.4125 0.049 Uiso 1 1 calc R . .
C15 C 0.6034(2) 0.8952(2) 0.47374(19) 0.0386(8) Uani 1 1 d . . .
H15 H 0.6260 0.9341 0.4416 0.046 Uiso 1 1 calc R . .
C16 C 0.5708(2) 0.9310(2) 0.53912(17) 0.0382(7) Uani 1 1 d . . .
H16 H 0.5666 0.9932 0.5501 0.046 Uiso 1 1 calc R . .
C17 C 0.5449(2) 0.8716(2) 0.58707(18) 0.0384(8) Uani 1 1 d . . .
C18 C 0.3080(2) 0.7300(2) 0.68027(18) 0.0403(8) Uani 1 1 d . . .
H18 H 0.2930 0.6653 0.6736 0.048 Uiso 1 1 calc R . .
C19 C 0.2406(2) 0.7781(2) 0.70115(17) 0.0367(7) Uani 1 1 d . . .
H19 H 0.1808 0.7474 0.7090 0.044 Uiso 1 1 calc R . .
C20 C 0.2652(3) 0.8778(2) 0.71054(19) 0.0436(8) Uani 1 1 d . . .
H20 H 0.2220 0.9135 0.7258 0.052 Uiso 1 1 calc R . .
C21 C 0.3525(2) 0.9186(2) 0.69677(18) 0.0384(8) Uani 1 1 d . . .
H21 H 0.3684 0.9830 0.7005 0.046 Uiso 1 1 calc R . .
C22 C 0.4199(2) 0.8656(2) 0.67690(17) 0.0365(7) Uani 1 1 d . . .
C23 C 0.5116(2) 0.9090(2) 0.65779(17) 0.0376(7) Uani 1 1 d . . .
C24 C 0.5659(2) 0.9822(2) 0.70217(16) 0.0353(7) Uani 1 1 d . . .
C25 C 0.7147(2) 1.0884(2) 0.77306(17) 0.0361(7) Uani 1 1 d . . .
C26 C 0.6474(2) 1.0854(2) 0.81892(18) 0.0365(7) Uani 1 1 d . . .
C27 C 0.8160(2) 1.2356(2) 0.85365(18) 0.0385(8) Uani 1 1 d . . .
C28 C 0.7491(2) 1.2347(2) 0.90299(18) 0.0372(7) Uani 1 1 d . . .
C29 C 0.8754(2) 1.3927(3) 0.9023(2) 0.0437(8) Uani 1 1 d . . .
C30 C 0.9359(3) 1.4770(3) 0.90207(19) 0.0482(9) Uani 1 1 d . . .
H30 H 0.9826 1.4812 0.8695 0.058 Uiso 1 1 calc R . .
C31 C 0.9265(3) 1.5563(3) 0.9513(2) 0.0491(9) Uani 1 1 d . . .
H31 H 0.9672 1.6131 0.9512 0.059 Uiso 1 1 calc R . .
C32 C 0.8572(2) 1.5504(2) 0.9999(2) 0.0423(8) Uani 1 1 d . . .
H32 H 0.8511 1.6030 1.0324 0.051 Uiso 1 1 calc R . .
C33 C 0.7968(2) 1.4653(2) 0.9997(2) 0.0456(9) Uani 1 1 d . . .
H33 H 0.7501 1.4610 1.0323 0.055 Uiso 1 1 calc R . .
C34 C 0.8056(2) 1.3868(2) 0.95163(19) 0.0406(8) Uani 1 1 d . . .
C35 C 0.6678(2) 0.8060(2) 0.72060(18) 0.0359(7) Uani 1 1 d . . .
H35 H 0.6879 0.7986 0.6739 0.043 Uiso 1 1 calc R . .
C36 C 0.7268(3) 0.8616(2) 0.77506(19) 0.0462(9) Uani 1 1 d . . .
H36 H 0.7877 0.8897 0.7676 0.055 Uiso 1 1 calc R . .
C37 C 0.6914(3) 0.8734(3) 0.84034(19) 0.0469(9) Uani 1 1 d . . .
H37 H 0.7279 0.9161 0.8774 0.056 Uiso 1 1 calc R . .
C38 C 0.6081(2) 0.8287(2) 0.8563(2) 0.0426(9) Uani 1 1 d . . .
H38 H 0.5892 0.8361 0.9034 0.051 Uiso 1 1 calc R . .
C39 C 0.5521(2) 0.7719(2) 0.80082(18) 0.0382(8) Uani 1 1 d . . .
C40 C 0.4219(2) 0.4998(2) 0.68135(19) 0.0372(8) Uani 1 1 d . . .
H40 H 0.4245 0.4821 0.6317 0.045 Uiso 1 1 calc R . .
C41 C 0.3990(2) 0.4327(3) 0.71994(19) 0.0422(8) Uani 1 1 d . . .
H41 H 0.3822 0.3707 0.6972 0.051 Uiso 1 1 calc R . .
C42 C 0.4006(2) 0.4560(2) 0.79288(19) 0.0385(8) Uani 1 1 d . . .
H42 H 0.3885 0.4102 0.8213 0.046 Uiso 1 1 calc R . .
C43 C 0.4204(2) 0.5490(2) 0.8241(2) 0.0389(8) Uani 1 1 d . . .
H43 H 0.4201 0.5674 0.8738 0.047 Uiso 1 1 calc R . .
C44 C 0.4406(2) 0.6133(2) 0.78010(18) 0.0358(7) Uani 1 1 d . . .
C45 C 0.4582(2) 0.7155(2) 0.81085(18) 0.0398(8) Uani 1 1 d . . .
C46 C 0.3971(2) 0.7501(2) 0.84957(18) 0.0395(8) Uani 1 1 d . . .
C47 C 0.2880(2) 0.8609(2) 0.89781(16) 0.0361(8) Uani 1 1 d . . .
C48 C 0.2337(2) 0.7768(2) 0.88563(18) 0.0401(8) Uani 1 1 d . . .
C49 C 0.1597(2) 0.9281(2) 0.97063(17) 0.0335(7) Uani 1 1 d . . .
C50 C 0.1059(2) 0.8381(2) 0.96204(17) 0.0338(7) Uani 1 1 d . . .
C51 C 0.0681(2) 0.9755(2) 1.06697(18) 0.0412(8) Uani 1 1 d . . .
C52 C 0.0471(2) 1.0451(2) 1.12011(18) 0.0403(8) Uani 1 1 d . . .
H52 H 0.0809 1.1061 1.1250 0.048 Uiso 1 1 calc R . .
C53 C -0.0238(2) 1.0230(2) 1.16515(19) 0.0421(8) Uani 1 1 d . . .
H53 H -0.0372 1.0691 1.2008 0.051 Uiso 1 1 calc R . .
C54 C -0.0752(3) 0.9323(2) 1.15744(19) 0.0421(8) Uani 1 1 d . . .
H54 H -0.1231 0.9176 1.1877 0.051 Uiso 1 1 calc R . .
C55 C -0.0547(3) 0.8631(2) 1.1041(2) 0.0441(8) Uani 1 1 d . . .
H55 H -0.0888 0.8023 1.0993 0.053 Uiso 1 1 calc R . .
C56 C 0.0157(2) 0.8843(2) 1.05845(18) 0.0375(7) Uani 1 1 d . . .
Cl1 Cl 0.31465(6) 0.17185(6) 0.75466(5) 0.04108(19) Uani 1 1 d . . .
Fe1 Fe 0.25609(3) 0.49490(3) 0.43905(2) 0.03113(11) Uani 1 1 d . . .
N1 N 0.2238(2) 0.61243(19) 0.33870(16) 0.0406(7) Uani 1 1 d . . .
N2 N 0.2915(2) 0.5859(2) 0.37527(16) 0.0421(7) Uani 1 1 d . . .
N3 N 0.11109(19) 0.46499(19) 0.32570(15) 0.0385(7) Uani 1 1 d . . .
N4 N 0.1646(2) 0.4199(2) 0.36086(16) 0.0463(8) Uani 1 1 d . . .
N5 N 0.10353(19) 0.58806(19) 0.42569(15) 0.0384(7) Uani 1 1 d . . .
N6 N 0.15855(19) 0.5585(2) 0.47659(15) 0.0398(7) Uani 1 1 d . . .
N7 N 0.40526(19) 0.38792(19) 0.38756(15) 0.0387(6) Uani 1 1 d . . .
N8 N 0.2067(2) 0.3547(2) 0.53956(16) 0.0439(7) Uani 1 1 d . . .
N9 N 0.3999(2) 0.6110(2) 0.55717(16) 0.0441(7) Uani 1 1 d . . .
N10 N 0.54509(19) 0.78222(19) 0.57215(15) 0.0381(6) Uani 1 1 d . . .
N11 N 0.39517(19) 0.77239(18) 0.66909(16) 0.0395(7) Uani 1 1 d . . .
N12 N 0.8815(2) 1.3160(2) 0.85282(15) 0.0411(7) Uani 1 1 d . . .
N13 N 0.7403(2) 1.3063(2) 0.95370(17) 0.0470(7) Uani 1 1 d . . .
N14 N 0.58277(19) 0.76214(19) 0.73182(15) 0.0391(7) Uani 1 1 d . . .
N15 N 0.44081(19) 0.58790(19) 0.70789(15) 0.0387(7) Uani 1 1 d . . .
N16 N 0.1390(2) 0.9974(2) 1.02413(16) 0.0454(7) Uani 1 1 d . . .
N17 N 0.03552(19) 0.8183(2) 1.00460(15) 0.0408(7) Uani 1 1 d . . .
Ni1 Ni 0.49256(3) 0.68680(3) 0.64156(2) 0.03306(10) Uani 1 1 d . . .
O1 O 0.27252(17) 0.24568(16) 0.78826(12) 0.0415(6) Uani 1 1 d . . .
O2 O 0.31934(18) 0.10819(17) 0.80325(13) 0.0450(6) Uani 1 1 d . . .
O3 O 0.25576(17) 0.12001(17) 0.69276(13) 0.0471(6) Uani 1 1 d . . .
O4 O 0.40409(16) 0.20557(16) 0.73205(13) 0.0388(5) Uani 1 1 d . . .
O5 O 0.7139(3) 0.1519(3) 0.5012(2) 0.0255(11) Uani 0.40 1 d P . .
H5D H 0.6825 0.1883 0.4872 0.031 Uiso 0.40 1 d PR . .
H5B H 0.7515 0.1388 0.4693 0.038 Uiso 0.40 1 d PR . .
O6 O 0.1619(4) 0.4868(4) 0.7143(3) 0.0205(13) Uani 0.30 1 d P . .
H6A H 0.1481 0.4718 0.7549 0.031 Uiso 0.30 1 d PR . .
H6C H 0.1140 0.4693 0.6849 0.031 Uiso 0.30 1 d PR . .
O7 O 0.3124(4) 0.4361(4) 0.1771(3) 0.0208(13) Uani 0.30 1 d P . .
H7A H 0.2759 0.4613 0.1553 0.031 Uiso 0.30 1 d PR . .
H7C H 0.3049 0.3791 0.1577 0.031 Uiso 0.30 1 d PR . .
O8 O 0.1449(3) 0.1119(3) 0.4004(2) 0.0251(11) Uani 0.40 1 d P . .
H8A H 0.1361 0.0570 0.3759 0.038 Uiso 0.40 1 d PR . .
H8C H 0.0937 0.1216 0.4169 0.038 Uiso 0.40 1 d PR . .
O9 O 0.7155(5) 0.7270(5) 0.0109(4) 0.0297(15) Uani 0.30 1 d P . .
H9B H 0.7008 0.7097 -0.0342 0.044 Uiso 0.30 1 d PR . .
H9C H 0.7072 0.7820 0.0243 0.044 Uiso 0.30 1 d PR . .
O10 O 0.5399(5) 0.3534(5) 0.9751(4) 0.0380(18) Uani 0.30 1 d P . .
H10A H 0.5827 0.3868 1.0054 0.057 Uiso 0.30 1 d PR . .
H10C H 0.5424 0.2964 0.9717 0.057 Uiso 0.30 1 d PR . .
O11 O 0.8884(4) 0.7258(4) 0.3531(3) 0.0333(12) Uani 0.40 1 d P . .
H11A H 0.9450 0.7544 0.3624 0.050 Uiso 0.40 1 d PR . .
H11B H 0.8849 0.6815 0.3174 0.050 Uiso 0.40 1 d PR . .
O12 O 0.0691(5) 0.9055(5) 0.6045(4) 0.0399(18) Uani 0.30 1 d P . .
H12A H 0.0479 0.9387 0.5784 0.060 Uiso 0.30 1 d PR . .
H12C H 0.0787 0.9347 0.6479 0.060 Uiso 0.30 1 d PR . .
O13 O 0.0789(5) 0.8726(5) 0.3927(4) 0.0326(16) Uani 0.30 1 d P . .
H13A H 0.0275 0.8790 0.3744 0.049 Uiso 0.30 1 d PR . .
H13B H 0.1234 0.9134 0.3819 0.049 Uiso 0.30 1 d PR . .
S1 S 0.67847(6) 1.03671(6) 0.68257(5) 0.03958(19) Uani 1 1 d . . .
S2 S 0.53348(6) 1.03506(6) 0.78623(5) 0.0440(2) Uani 1 1 d . . .
S3 S 0.83206(6) 1.13774(6) 0.79392(5) 0.0393(2) Uani 1 1 d . . .
S4 S 0.66805(6) 1.13453(6) 0.91137(5) 0.0425(2) Uani 1 1 d . . .
S5 S 0.40860(6) 0.86867(6) 0.89081(5) 0.0441(2) Uani 1 1 d . . .
S6 S 0.28804(6) 0.68256(6) 0.86330(5) 0.0441(2) Uani 1 1 d . . .
S7 S 0.11384(6) 0.75245(6) 0.88985(5) 0.0460(2) Uani 1 1 d . . .
S8 S 0.25007(6) 0.96547(6) 0.92009(5) 0.03851(19) 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'
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'
S S 0.1246 0.1234 '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'
Ni Ni 0.3393 1.1124 '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'
Cl Cl 0.1484 0.1585 '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'
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
N5 B1 N3 107.5(3) . . ?
N5 B1 N1 107.7(2) . . ?
N3 B1 N1 106.1(2) . . ?
N5 B1 H20A 111.8 . . ?
N3 B1 H20A 111.8 . . ?
N1 B1 H20A 111.8 . . ?
N1 C1 C2 108.6(3) . . ?
N1 C1 H1 125.7 . . ?
C2 C1 H1 125.7 . . ?
C1 C2 C3 105.7(3) . . ?
C1 C2 H2 127.2 . . ?
C3 C2 H2 127.2 . . ?
N2 C3 C2 108.4(3) . . ?
N2 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
C5 C4 N3 107.9(3) . . ?
C5 C4 H4 126.1 . . ?
N3 C4 H4 126.1 . . ?
C4 C5 C6 108.2(3) . . ?
C4 C5 H5 125.9 . . ?
C6 C5 H5 125.9 . . ?
N4 C6 C5 106.7(3) . . ?
N4 C6 H6 126.6 . . ?
C5 C6 H6 126.6 . . ?
C8 C7 N5 107.9(3) . . ?
C8 C7 H7 126.1 . . ?
N5 C7 H7 126.1 . . ?
C7 C8 C9 108.1(3) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
N6 C9 C8 109.5(3) . . ?
N6 C9 H9 125.2 . . ?
C8 C9 H9 125.2 . . ?
N7 C10 Fe1 178.1(3) . . ?
N8 C11 Fe1 179.2(3) . . ?
N9 C12 Fe1 178.6(2) . . ?
N10 C13 C14 123.1(3) . . ?
N10 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C15 C14 C13 117.3(3) . . ?
C15 C14 H14 121.4 . . ?
C13 C14 H14 121.4 . . ?
C14 C15 C16 119.2(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 117.9(3) . . ?
C17 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
N10 C17 C16 123.0(3) . . ?
N10 C17 C23 118.3(3) . . ?
C16 C17 C23 118.7(3) . . ?
N11 C18 C19 122.5(3) . . ?
N11 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 117.7(3) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
C21 C20 C19 118.6(3) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C22 121.3(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
N11 C22 C21 118.9(3) . . ?
N11 C22 C23 119.8(3) . . ?
C21 C22 C23 121.0(3) . . ?
C24 C23 C22 121.5(3) . . ?
C24 C23 C17 120.0(3) . . ?
C22 C23 C17 118.5(3) . . ?
C23 C24 S1 123.6(3) . . ?
C23 C24 S2 124.5(3) . . ?
S1 C24 S2 111.91(17) . . ?
C26 C25 S3 126.3(3) . . ?
C26 C25 S1 115.4(3) . . ?
S3 C25 S1 118.3(2) . . ?
C25 C26 S2 118.9(3) . . ?
C25 C26 S4 122.8(3) . . ?
S2 C26 S4 118.2(2) . . ?
C28 C27 N12 120.0(3) . . ?
C28 C27 S3 124.6(3) . . ?
N12 C27 S3 115.2(2) . . ?
N13 C28 C27 126.0(3) . . ?
N13 C28 S4 110.8(2) . . ?
C27 C28 S4 123.0(3) . . ?
N12 C29 C30 120.1(3) . . ?
N12 C29 C34 120.0(3) . . ?
C30 C29 C34 119.9(3) . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.5(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
N13 C34 C33 116.3(3) . . ?
N13 C34 C29 123.6(3) . . ?
C33 C34 C29 120.0(3) . . ?
N14 C35 C36 122.2(3) . . ?
N14 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C37 C36 C35 115.7(4) . . ?
C37 C36 H36 122.2 . . ?
C35 C36 H36 122.2 . . ?
C38 C37 C36 125.2(3) . . ?
C38 C37 H37 117.4 . . ?
C36 C37 H37 117.4 . . ?
C37 C38 C39 117.1(3) . . ?
C37 C38 H38 121.4 . . ?
C39 C38 H38 121.4 . . ?
C38 C39 N14 119.8(3) . . ?
C38 C39 C45 123.1(3) . . ?
N14 C39 C45 117.1(2) . . ?
N15 C40 C41 124.7(3) . . ?
N15 C40 H40 117.7 . . ?
C41 C40 H40 117.7 . . ?
C40 C41 C42 119.1(3) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C41 C42 C43 118.5(3) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
C44 C43 C42 118.4(3) . . ?
C44 C43 H43 120.8 . . ?
C42 C43 H43 120.8 . . ?
N15 C44 C43 121.7(3) . . ?
N15 C44 C45 117.7(3) . . ?
C43 C44 C45 120.6(3) . . ?
C46 C45 C39 122.6(3) . . ?
C46 C45 C44 120.7(3) . . ?
C39 C45 C44 116.4(2) . . ?
C45 C46 S6 122.4(3) . . ?
C45 C46 S5 126.0(3) . . ?
S6 C46 S5 111.50(19) . . ?
C48 C47 S8 125.5(3) . . ?
C48 C47 S5 117.2(3) . . ?
S8 C47 S5 117.30(18) . . ?
C47 C48 S7 125.3(3) . . ?
C47 C48 S6 117.0(3) . . ?
S7 C48 S6 117.70(19) . . ?
C50 C49 N16 119.1(3) . . ?
C50 C49 S8 126.2(3) . . ?
N16 C49 S8 114.7(2) . . ?
N17 C50 C49 120.2(3) . . ?
N17 C50 S7 116.5(2) . . ?
C49 C50 S7 122.6(3) . . ?
N16 C51 C56 120.5(3) . . ?
N16 C51 C52 119.6(3) . . ?
C56 C51 C52 119.9(3) . . ?
C53 C52 C51 119.9(3) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.3(3) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C55 119.8(3) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C56 C55 C54 120.6(3) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
N17 C56 C55 121.7(3) . . ?
N17 C56 C51 118.8(3) . . ?
C55 C56 C51 119.5(3) . . ?
O4 Cl1 O1 112.16(14) . . ?
O4 Cl1 O3 108.83(15) . . ?
O1 Cl1 O3 108.56(15) . . ?
O4 Cl1 O2 110.35(15) . . ?
O1 Cl1 O2 110.04(14) . . ?
O3 Cl1 O2 106.72(16) . . ?
C12 Fe1 C10 87.10(13) . . ?
C12 Fe1 C11 88.10(15) . . ?
C10 Fe1 C11 85.89(15) . . ?
C12 Fe1 N6 91.79(9) . . ?
C10 Fe1 N6 176.30(11) . . ?
C11 Fe1 N6 90.55(10) . . ?
C12 Fe1 N2 90.93(11) . . ?
C10 Fe1 N2 93.25(11) . . ?
C11 Fe1 N2 178.73(11) . . ?
N6 Fe1 N2 90.30(13) . . ?
C12 Fe1 N4 178.89(11) . . ?
C10 Fe1 N4 92.63(10) . . ?
C11 Fe1 N4 92.95(10) . . ?
N6 Fe1 N4 88.55(12) . . ?
N2 Fe1 N4 88.01(13) . . ?
C1 N1 N2 110.2(2) . . ?
C1 N1 B1 131.0(2) . . ?
N2 N1 B1 118.8(2) . . ?
C3 N2 N1 107.1(2) . . ?
C3 N2 Fe1 133.38(19) . . ?
N1 N2 Fe1 119.4(2) . . ?
N4 N3 C4 107.0(2) . . ?
N4 N3 B1 120.3(2) . . ?
C4 N3 B1 132.7(2) . . ?
C6 N4 N3 110.2(2) . . ?
C6 N4 Fe1 131.77(19) . . ?
N3 N4 Fe1 118.0(2) . . ?
C7 N5 N6 106.2(2) . . ?
C7 N5 B1 134.1(2) . . ?
N6 N5 B1 119.6(2) . . ?
C9 N6 N5 108.3(2) . . ?
C9 N6 Fe1 134.50(19) . . ?
N5 N6 Fe1 117.2(2) . . ?
C10 N7 Ni1 176.0(2) . 2_666 ?
C12 N9 Ni1 176.6(2) . . ?
C13 N10 C17 119.3(2) . . ?
C13 N10 Ni1 117.25(17) . . ?
C17 N10 Ni1 123.36(17) . . ?
C18 N11 C22 121.0(2) . . ?
C18 N11 Ni1 117.39(16) . . ?
C22 N11 Ni1 121.64(17) . . ?
C29 N12 C27 117.1(2) . . ?
C28 N13 C34 113.3(2) . . ?
C35 N14 C39 119.61(19) . . ?
C35 N14 Ni1 118.94(18) . . ?
C39 N14 Ni1 121.26(17) . . ?
C40 N15 C44 117.5(3) . . ?
C40 N15 Ni1 120.41(18) . . ?
C44 N15 Ni1 121.3(2) . . ?
C51 N16 C49 119.7(3) . . ?
C50 N17 C56 121.6(3) . . ?
N9 Ni1 N7 93.16(11) . 2_666 ?
N9 Ni1 N14 177.14(13) . . ?
N7 Ni1 N14 88.17(10) 2_666 . ?
N9 Ni1 N11 88.59(11) . . ?
N7 Ni1 N11 175.51(12) 2_666 . ?
N14 Ni1 N11 90.26(11) . . ?
N9 Ni1 N15 90.26(12) . . ?
N7 Ni1 N15 88.04(11) 2_666 . ?
N14 Ni1 N15 87.26(11) . . ?
N11 Ni1 N15 96.09(11) . . ?
N9 Ni1 N10 88.50(12) . . ?
N7 Ni1 N10 90.51(11) 2_666 . ?
N14 Ni1 N10 94.02(11) . . ?
N11 Ni1 N10 85.40(11) . . ?
N15 Ni1 N10 178.03(10) . . ?
H5D O5 H5B 109.5 . . ?
H6A O6 H6C 109.5 . . ?
H7A O7 H7C 109.5 . . ?
H8A O8 H8C 109.5 . . ?
H9B O9 H9C 109.5 . . ?
H10A O10 H10C 109.5 . . ?
H11A O11 H11B 109.5 . . ?
H12A O12 H12C 109.5 . . ?
H13A O13 H13B 109.5 . . ?
C24 S1 C25 94.94(15) . . ?
C26 S2 C24 94.18(16) . . ?
C25 S3 C27 96.38(15) . . ?
C28 S4 C26 98.03(16) . . ?
C47 S5 C46 94.82(15) . . ?
C48 S6 C46 95.59(16) . . ?
C50 S7 C48 98.44(15) . . ?
C49 S8 C47 98.53(16) . . ?
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 N5 1.493(4) . ?
B1 N3 1.502(4) . ?
B1 N1 1.542(4) . ?
B1 H20A 0.9800 . ?
C1 N1 1.339(4) . ?
C1 C2 1.348(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.424(5) . ?
C2 H2 0.9300 . ?
C3 N2 1.334(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.342(5) . ?
C4 N3 1.376(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(5) . ?
C5 H5 0.9300 . ?
C6 N4 1.323(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.368(5) . ?
C7 N5 1.385(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.378(5) . ?
C8 H8 0.9300 . ?
C9 N6 1.319(3) . ?
C9 H9 0.9300 . ?
C10 N7 1.146(3) . ?
C10 Fe1 1.904(3) . ?
C11 N8 1.111(4) . ?
C11 Fe1 1.935(4) . ?
C12 N9 1.151(3) . ?
C12 Fe1 1.900(3) . ?
C13 N10 1.295(3) . ?
C13 C14 1.408(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(5) . ?
C16 H16 0.9300 . ?
C17 N10 1.316(3) . ?
C17 C23 1.487(4) . ?
C18 N11 1.343(3) . ?
C18 C19 1.367(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.435(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.351(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.409(4) . ?
C21 H21 0.9300 . ?
C22 N11 1.344(3) . ?
C22 C23 1.450(5) . ?
C23 C24 1.348(4) . ?
C24 S1 1.761(3) . ?
C24 S2 1.764(3) . ?
C25 C26 1.326(5) . ?
C25 S3 1.732(3) . ?
C25 S1 1.763(3) . ?
C26 S2 1.733(3) . ?
C26 S4 1.759(3) . ?
C27 C28 1.368(5) . ?
C27 N12 1.376(3) . ?
C27 S3 1.744(3) . ?
C28 N13 1.335(3) . ?
C28 S4 1.739(3) . ?
C29 N12 1.365(4) . ?
C29 C30 1.382(5) . ?
C29 C34 1.398(5) . ?
C30 C31 1.405(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.384(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.389(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(5) . ?
C33 H33 0.9300 . ?
C34 N13 1.380(3) . ?
C35 N14 1.323(3) . ?
C35 C36 1.360(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.343(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.332(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.358(4) . ?
C38 H38 0.9300 . ?
C39 N14 1.378(3) . ?
C39 C45 1.492(4) . ?
C40 N15 1.293(3) . ?
C40 C41 1.328(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.354(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.378(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.364(5) . ?
C43 H43 0.9300 . ?
C44 N15 1.346(4) . ?
C44 C45 1.502(4) . ?
C45 C46 1.303(5) . ?
C46 S6 1.756(3) . ?
C46 S5 1.778(3) . ?
C47 C48 1.320(4) . ?
C47 S8 1.752(3) . ?
C47 S5 1.758(3) . ?
C48 S7 1.726(3) . ?
C48 S6 1.752(4) . ?
C49 C50 1.391(4) . ?
C49 N16 1.401(4) . ?
C49 S8 1.706(3) . ?
C50 N17 1.338(4) . ?
C50 S7 1.722(3) . ?
C51 N16 1.353(5) . ?
C51 C56 1.398(5) . ?
C51 C52 1.401(5) . ?
C52 C53 1.381(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.387(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.396(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.381(5) . ?
C55 H55 0.9300 . ?
C56 N17 1.369(4) . ?
Cl1 O4 1.408(2) . ?
Cl1 O1 1.435(2) . ?
Cl1 O3 1.436(3) . ?
Cl1 O2 1.437(2) . ?
Fe1 N6 1.958(3) . ?
Fe1 N2 1.964(3) . ?
Fe1 N4 1.982(3) . ?
N1 N2 1.355(4) . ?
N3 N4 1.361(4) . ?
N5 N6 1.420(4) . ?
N7 Ni1 2.078(3) 2_666 ?
N9 Ni1 2.069(3) . ?
N10 Ni1 2.136(3) . ?
N11 Ni1 2.123(3) . ?
N14 Ni1 2.123(3) . ?
N15 Ni1 2.128(3) . ?
Ni1 N7 2.078(3) 2_666 ?
O5 H5D 0.8500 . ?
O5 H5B 0.8501 . ?
O6 H6A 0.8501 . ?
O6 H6C 0.8500 . ?
O7 H7A 0.8499 . ?
O7 H7C 0.8500 . ?
O8 H8A 0.8500 . ?
O8 H8C 0.8500 . ?
O9 H9B 0.8499 . ?
O9 H9C 0.8500 . ?
O10 H10A 0.8500 . ?
O10 H10C 0.8499 . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8500 . ?
O12 H12A 0.8501 . ?
O12 H12C 0.8499 . ?
O13 H13A 0.8499 . ?
O13 H13B 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
N1 C1 C2 C3 0.7(4) . . . . ?
C1 C2 C3 N2 0.2(4) . . . . ?
N3 C4 C5 C6 -1.2(4) . . . . ?
C4 C5 C6 N4 0.1(4) . . . . ?
N5 C7 C8 C9 -1.4(4) . . . . ?
C7 C8 C9 N6 1.2(4) . . . . ?
N10 C13 C14 C15 4.3(5) . . . . ?
C13 C14 C15 C16 -5.2(5) . . . . ?
C14 C15 C16 C17 5.0(5) . . . . ?
C15 C16 C17 N10 -3.7(5) . . . . ?
C15 C16 C17 C23 178.9(3) . . . . ?
N11 C18 C19 C20 0.5(5) . . . . ?
C18 C19 C20 C21 1.5(5) . . . . ?
C19 C20 C21 C22 -3.0(5) . . . . ?
C20 C21 C22 N11 2.4(5) . . . . ?
C20 C21 C22 C23 176.1(3) . . . . ?
N11 C22 C23 C24 -132.9(3) . . . . ?
C21 C22 C23 C24 53.5(5) . . . . ?
N11 C22 C23 C17 47.8(4) . . . . ?
C21 C22 C23 C17 -125.9(3) . . . . ?
N10 C17 C23 C24 126.3(3) . . . . ?
C16 C17 C23 C24 -56.2(5) . . . . ?
N10 C17 C23 C22 -54.3(4) . . . . ?
C16 C17 C23 C22 123.2(4) . . . . ?
C22 C23 C24 S1 179.0(3) . . . . ?
C17 C23 C24 S1 -1.7(5) . . . . ?
C22 C23 C24 S2 -1.0(5) . . . . ?
C17 C23 C24 S2 178.3(2) . . . . ?
S3 C25 C26 S2 178.39(18) . . . . ?
S1 C25 C26 S2 -1.5(4) . . . . ?
S3 C25 C26 S4 1.0(4) . . . . ?
S1 C25 C26 S4 -178.95(17) . . . . ?
N12 C27 C28 N13 -1.0(4) . . . . ?
S3 C27 C28 N13 173.5(2) . . . . ?
N12 C27 C28 S4 -176.08(19) . . . . ?
S3 C27 C28 S4 -1.6(4) . . . . ?
N12 C29 C30 C31 177.4(3) . . . . ?
C34 C29 C30 C31 -0.3(6) . . . . ?
C29 C30 C31 C32 0.0(6) . . . . ?
C30 C31 C32 C33 0.1(6) . . . . ?
C31 C32 C33 C34 0.1(5) . . . . ?
C32 C33 C34 N13 -177.6(3) . . . . ?
C32 C33 C34 C29 -0.4(5) . . . . ?
N12 C29 C34 N13 -0.2(5) . . . . ?
C30 C29 C34 N13 177.5(3) . . . . ?
N12 C29 C34 C33 -177.2(3) . . . . ?
C30 C29 C34 C33 0.5(5) . . . . ?
N14 C35 C36 C37 -3.6(5) . . . . ?
C35 C36 C37 C38 6.6(6) . . . . ?
C36 C37 C38 C39 -5.0(6) . . . . ?
C37 C38 C39 N14 0.5(5) . . . . ?
C37 C38 C39 C45 178.2(3) . . . . ?
N15 C40 C41 C42 -4.3(4) . . . . ?
C40 C41 C42 C43 3.9(5) . . . . ?
C41 C42 C43 C44 -2.1(5) . . . . ?
C42 C43 C44 N15 0.5(5) . . . . ?
C42 C43 C44 C45 177.0(3) . . . . ?
C38 C39 C45 C46 46.5(4) . . . . ?
N14 C39 C45 C46 -135.7(3) . . . . ?
C38 C39 C45 C44 -127.5(3) . . . . ?
N14 C39 C45 C44 50.3(3) . . . . ?
N15 C44 C45 C46 121.9(4) . . . . ?
C43 C44 C45 C46 -54.8(5) . . . . ?
N15 C44 C45 C39 -64.0(4) . . . . ?
C43 C44 C45 C39 119.3(3) . . . . ?
C39 C45 C46 S6 -178.1(2) . . . . ?
C44 C45 C46 S6 -4.4(5) . . . . ?
C39 C45 C46 S5 5.1(5) . . . . ?
C44 C45 C46 S5 178.8(3) . . . . ?
S8 C47 C48 S7 -0.5(5) . . . . ?
S5 C47 C48 S7 179.7(2) . . . . ?
S8 C47 C48 S6 179.39(19) . . . . ?
S5 C47 C48 S6 -0.4(4) . . . . ?
N16 C49 C50 N17 -0.2(5) . . . . ?
S8 C49 C50 N17 -178.7(3) . . . . ?
N16 C49 C50 S7 170.0(3) . . . . ?
S8 C49 C50 S7 -8.5(5) . . . . ?
N16 C51 C52 C53 -178.5(3) . . . . ?
C56 C51 C52 C53 1.6(5) . . . . ?
C51 C52 C53 C54 -0.8(5) . . . . ?
C52 C53 C54 C55 0.3(6) . . . . ?
C53 C54 C55 C56 -0.6(6) . . . . ?
C54 C55 C56 N17 -178.4(3) . . . . ?
C54 C55 C56 C51 1.4(5) . . . . ?
N16 C51 C56 N17 -2.0(5) . . . . ?
C52 C51 C56 N17 177.9(3) . . . . ?
N16 C51 C56 C55 178.2(3) . . . . ?
C52 C51 C56 C55 -1.9(5) . . . . ?
N9 C12 Fe1 C10 -25(12) . . . . ?
N9 C12 Fe1 C11 61(12) . . . . ?
N9 C12 Fe1 N6 152(12) . . . . ?
N9 C12 Fe1 N2 -118(12) . . . . ?
N9 C12 Fe1 N4 -100(13) . . . . ?
N7 C10 Fe1 C12 177(100) . . . . ?
N7 C10 Fe1 C11 88(10) . . . . ?
N7 C10 Fe1 N6 104(10) . . . . ?
N7 C10 Fe1 N2 -92(10) . . . . ?
N7 C10 Fe1 N4 -4(10) . . . . ?
N8 C11 Fe1 C12 -15(23) . . . . ?
N8 C11 Fe1 C10 72(23) . . . . ?
N8 C11 Fe1 N6 -107(23) . . . . ?
N8 C11 Fe1 N2 25(26) . . . . ?
N8 C11 Fe1 N4 165(100) . . . . ?
C2 C1 N1 N2 -1.3(3) . . . . ?
C2 C1 N1 B1 178.3(3) . . . . ?
N5 B1 N1 C1 -121.6(3) . . . . ?
N3 B1 N1 C1 123.6(3) . . . . ?
N5 B1 N1 N2 58.0(3) . . . . ?
N3 B1 N1 N2 -56.9(3) . . . . ?
C2 C3 N2 N1 -1.0(3) . . . . ?
C2 C3 N2 Fe1 -177.32(19) . . . . ?
C1 N1 N2 C3 1.5(3) . . . . ?
B1 N1 N2 C3 -178.2(2) . . . . ?
C1 N1 N2 Fe1 178.39(16) . . . . ?
B1 N1 N2 Fe1 -1.3(3) . . . . ?
C12 Fe1 N2 C3 41.0(2) . . . . ?
C10 Fe1 N2 C3 -46.1(3) . . . . ?
C11 Fe1 N2 C3 1(4) . . . . ?
N6 Fe1 N2 C3 132.8(3) . . . . ?
N4 Fe1 N2 C3 -138.6(3) . . . . ?
C12 Fe1 N2 N1 -134.9(2) . . . . ?
C10 Fe1 N2 N1 137.9(2) . . . . ?
C11 Fe1 N2 N1 -175(56) . . . . ?
N6 Fe1 N2 N1 -43.1(2) . . . . ?
N4 Fe1 N2 N1 45.4(2) . . . . ?
C5 C4 N3 N4 1.8(3) . . . . ?
C5 C4 N3 B1 -177.1(3) . . . . ?
N5 B1 N3 N4 -56.8(3) . . . . ?
N1 B1 N3 N4 58.2(3) . . . . ?
N5 B1 N3 C4 122.0(3) . . . . ?
N1 B1 N3 C4 -123.0(3) . . . . ?
C5 C6 N4 N3 1.1(3) . . . . ?
C5 C6 N4 Fe1 179.2(2) . . . . ?
C4 N3 N4 C6 -1.8(3) . . . . ?
B1 N3 N4 C6 177.3(3) . . . . ?
C4 N3 N4 Fe1 179.73(17) . . . . ?
B1 N3 N4 Fe1 -1.2(4) . . . . ?
C12 Fe1 N4 C6 120(5) . . . . ?
C10 Fe1 N4 C6 44.4(3) . . . . ?
C11 Fe1 N4 C6 -41.6(3) . . . . ?
N6 Fe1 N4 C6 -132.1(3) . . . . ?
N2 Fe1 N4 C6 137.6(3) . . . . ?
C12 Fe1 N4 N3 -62(5) . . . . ?
C10 Fe1 N4 N3 -137.5(3) . . . . ?
C11 Fe1 N4 N3 136.5(3) . . . . ?
N6 Fe1 N4 N3 46.0(3) . . . . ?
N2 Fe1 N4 N3 -44.4(3) . . . . ?
C8 C7 N5 N6 1.1(3) . . . . ?
C8 C7 N5 B1 177.5(3) . . . . ?
N3 B1 N5 C7 -119.4(3) . . . . ?
N1 B1 N5 C7 126.6(3) . . . . ?
N3 B1 N5 N6 56.6(3) . . . . ?
N1 B1 N5 N6 -57.4(3) . . . . ?
C8 C9 N6 N5 -0.5(3) . . . . ?
C8 C9 N6 Fe1 -178.6(2) . . . . ?
C7 N5 N6 C9 -0.4(3) . . . . ?
B1 N5 N6 C9 -177.4(2) . . . . ?
C7 N5 N6 Fe1 178.10(15) . . . . ?
B1 N5 N6 Fe1 1.1(3) . . . . ?
C12 Fe1 N6 C9 -48.3(3) . . . . ?
C10 Fe1 N6 C9 24.1(15) . . . . ?
C11 Fe1 N6 C9 39.8(3) . . . . ?
N2 Fe1 N6 C9 -139.2(3) . . . . ?
N4 Fe1 N6 C9 132.8(3) . . . . ?
C12 Fe1 N6 N5 133.8(2) . . . . ?
C10 Fe1 N6 N5 -153.9(14) . . . . ?
C11 Fe1 N6 N5 -138.1(2) . . . . ?
N2 Fe1 N6 N5 42.8(2) . . . . ?
N4 Fe1 N6 N5 -45.2(2) . . . . ?
Fe1 C10 N7 Ni1 -134(8) . . . 2_666 ?
Fe1 C12 N9 Ni1 -108(11) . . . . ?
C14 C13 N10 C17 -3.0(4) . . . . ?
C14 C13 N10 Ni1 173.7(3) . . . . ?
C16 C17 N10 C13 2.7(4) . . . . ?
C23 C17 N10 C13 -179.9(3) . . . . ?
C16 C17 N10 Ni1 -173.7(2) . . . . ?
C23 C17 N10 Ni1 3.7(4) . . . . ?
C19 C18 N11 C22 -1.1(4) . . . . ?
C19 C18 N11 Ni1 177.2(2) . . . . ?
C21 C22 N11 C18 -0.3(4) . . . . ?
C23 C22 N11 C18 -174.1(3) . . . . ?
C21 C22 N11 Ni1 -178.6(2) . . . . ?
C23 C22 N11 Ni1 7.6(3) . . . . ?
C30 C29 N12 C27 -176.7(3) . . . . ?
C34 C29 N12 C27 1.0(4) . . . . ?
C28 C27 N12 C29 -0.5(4) . . . . ?
S3 C27 N12 C29 -175.5(2) . . . . ?
C27 C28 N13 C34 1.7(4) . . . . ?
S4 C28 N13 C34 177.31(18) . . . . ?
C33 C34 N13 C28 176.0(3) . . . . ?
C29 C34 N13 C28 -1.1(4) . . . . ?
C36 C35 N14 C39 -0.4(4) . . . . ?
C36 C35 N14 Ni1 174.7(2) . . . . ?
C38 C39 N14 C35 2.1(4) . . . . ?
C45 C39 N14 C35 -175.8(2) . . . . ?
C38 C39 N14 Ni1 -172.9(2) . . . . ?
C45 C39 N14 Ni1 9.2(3) . . . . ?
C41 C40 N15 C44 2.6(4) . . . . ?
C41 C40 N15 Ni1 172.4(2) . . . . ?
C43 C44 N15 C40 -0.6(4) . . . . ?
C45 C44 N15 C40 -177.3(2) . . . . ?
C43 C44 N15 Ni1 -170.4(2) . . . . ?
C45 C44 N15 Ni1 12.9(4) . . . . ?
C56 C51 N16 C49 0.3(5) . . . . ?
C52 C51 N16 C49 -179.5(3) . . . . ?
C50 C49 N16 C51 0.8(5) . . . . ?
S8 C49 N16 C51 179.4(3) . . . . ?
C49 C50 N17 C56 -1.5(5) . . . . ?
S7 C50 N17 C56 -172.3(3) . . . . ?
C55 C56 N17 C50 -177.6(3) . . . . ?
C51 C56 N17 C50 2.6(5) . . . . ?
C12 N9 Ni1 N7 130(4) . . . 2_666 ?
C12 N9 Ni1 N14 12(6) . . . . ?
C12 N9 Ni1 N11 -55(4) . . . . ?
C12 N9 Ni1 N15 41(4) . . . . ?
C12 N9 Ni1 N10 -140(4) . . . . ?
C35 N14 Ni1 N9 174(2) . . . . ?
C39 N14 Ni1 N9 -11(2) . . . . ?
C35 N14 Ni1 N7 56.0(2) . . . 2_666 ?
C39 N14 Ni1 N7 -128.9(2) . . . 2_666 ?
C35 N14 Ni1 N11 -119.8(2) . . . . ?
C39 N14 Ni1 N11 55.3(2) . . . . ?
C35 N14 Ni1 N15 144.14(19) . . . . ?
C39 N14 Ni1 N15 -40.8(2) . . . . ?
C35 N14 Ni1 N10 -34.4(2) . . . . ?
C39 N14 Ni1 N10 140.66(19) . . . . ?
C18 N11 Ni1 N9 54.5(2) . . . . ?
C22 N11 Ni1 N9 -127.2(2) . . . . ?
C18 N11 Ni1 N7 167.5(13) . . . 2_666 ?
C22 N11 Ni1 N7 -14.1(16) . . . 2_666 ?
C18 N11 Ni1 N14 -122.9(2) . . . . ?
C22 N11 Ni1 N14 55.4(2) . . . . ?
C18 N11 Ni1 N15 -35.6(2) . . . . ?
C22 N11 Ni1 N15 142.7(2) . . . . ?
C18 N11 Ni1 N10 143.1(2) . . . . ?
C22 N11 Ni1 N10 -38.6(2) . . . . ?
C40 N15 Ni1 N9 40.9(2) . . . . ?
C44 N15 Ni1 N9 -149.6(2) . . . . ?
C40 N15 Ni1 N7 -52.2(2) . . . 2_666 ?
C44 N15 Ni1 N7 117.3(2) . . . 2_666 ?
C40 N15 Ni1 N14 -140.5(2) . . . . ?
C44 N15 Ni1 N14 29.0(2) . . . . ?
C40 N15 Ni1 N11 129.56(19) . . . . ?
C44 N15 Ni1 N11 -61.0(3) . . . . ?
C40 N15 Ni1 N10 -10(3) . . . . ?
C44 N15 Ni1 N10 160(3) . . . . ?
C13 N10 Ni1 N9 -55.02(19) . . . . ?
C17 N10 Ni1 N9 121.5(2) . . . . ?
C13 N10 Ni1 N7 38.13(19) . . . 2_666 ?
C17 N10 Ni1 N7 -145.4(2) . . . 2_666 ?
C13 N10 Ni1 N14 126.33(18) . . . . ?
C17 N10 Ni1 N14 -57.2(2) . . . . ?
C13 N10 Ni1 N11 -143.72(19) . . . . ?
C17 N10 Ni1 N11 32.8(2) . . . . ?
C13 N10 Ni1 N15 -4(3) . . . . ?
C17 N10 Ni1 N15 172(3) . . . . ?
C23 C24 S1 C25 -159.7(3) . . . . ?
S2 C24 S1 C25 20.35(19) . . . . ?
C26 C25 S1 C24 -11.7(3) . . . . ?
S3 C25 S1 C24 168.4(2) . . . . ?
C25 C26 S2 C24 13.9(3) . . . . ?
S4 C26 S2 C24 -168.57(19) . . . . ?
C23 C24 S2 C26 159.2(3) . . . . ?
S1 C24 S2 C26 -20.8(2) . . . . ?
C26 C25 S3 C27 -40.4(3) . . . . ?
S1 C25 S3 C27 139.53(19) . . . . ?
C28 C27 S3 C25 40.3(3) . . . . ?
N12 C27 S3 C25 -145.0(2) . . . . ?
N13 C28 S4 C26 145.8(2) . . . . ?
C27 C28 S4 C26 -38.5(3) . . . . ?
C25 C26 S4 C28 39.3(3) . . . . ?
S2 C26 S4 C28 -138.2(2) . . . . ?
C48 C47 S5 C46 11.9(3) . . . . ?
S8 C47 S5 C46 -168.0(2) . . . . ?
C45 C46 S5 C47 158.4(3) . . . . ?
S6 C46 S5 C47 -18.7(2) . . . . ?
C47 C48 S6 C46 -11.4(3) . . . . ?
S7 C48 S6 C46 168.5(2) . . . . ?
C45 C46 S6 C48 -158.6(3) . . . . ?
S5 C46 S6 C48 18.6(2) . . . . ?
N17 C50 S7 C48 -148.3(3) . . . . ?
C49 C50 S7 C48 41.1(3) . . . . ?
C47 C48 S7 C50 -37.1(4) . . . . ?
S6 C48 S7 C50 143.0(2) . . . . ?
C50 C49 S8 C47 -29.6(3) . . . . ?
N16 C49 S8 C47 151.8(3) . . . . ?
C48 C47 S8 C49 34.7(3) . . . . ?
S5 C47 S8 C49 -145.5(2) . . . . ?
