#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:34:49 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178876 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/05/4110501.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_4110501
loop_
_publ_author_name
'Dongfeng Li'
'Sean Parkin'
'Guangbin Wang'
'Gordon T. Yee'
'Rodolphe Clérac'
'Wolfgang Wernsdorfer'
'Stephen M. Holmes'
_publ_section_title
;
 An S=6 Cyanide-Bridged Octanuclear FeIII4NiII4 Complex that Exhibits Slow
 Relaxation of the Magnetization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4214
_journal_page_last               4215
_journal_paper_doi               10.1021/ja058626i
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C142 H176 B4 F12 Fe4 N78 Ni4 O27 S4'
_chemical_formula_weight         4265.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.3637(1)
_cell_length_b                   25.3637(1)
_cell_length_c                   68.0310(7)
_cell_measurement_reflns_used    7584
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      65.30
_cell_measurement_theta_min      2.60
_cell_volume                     43765.5(5)
_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      90.0(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker X8 Proteum CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_limit_l_min       -81
_diffrn_reflns_number            84904
_diffrn_reflns_theta_full        68.19
_diffrn_reflns_theta_max         68.19
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    3.503
_exptl_absorpt_correction_T_max  0.5129
_exptl_absorpt_correction_T_min  0.4196
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             17584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.527
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       0.000045(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.382
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         9862
_refine_ls_number_restraints     660
_refine_ls_restrained_S_all      1.386
_refine_ls_R_factor_all          0.1681
_refine_ls_R_factor_gt           0.1148
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3336
_refine_ls_wR_factor_ref         0.3821
_reflns_number_gt                5684
_reflns_number_total             9862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja058626isi20060203_125909.cif
_cod_data_source_block
x04033_[pzTpFe(CN)3-NiTpmCH2OH]4.OTf4.(DMF)10.Et2O
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               4110501
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'
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
Fe1 Fe 0.13947(4) 0.71279(4) 0.586514(14) 0.0446(4) Uani 1 1 d . A .
Ni1 Ni 0.13585(4) 0.71346(4) 0.661755(15) 0.0447(4) Uani 1 1 d . . .
B1 B 0.2347(3) 0.6899(4) 0.55927(12) 0.063(2) Uani 1 1 d . A .
O1 O 0.3015(3) 0.7084(4) 0.71057(13) 0.139(3) Uani 1 1 d . . .
H1A H 0.3286 0.7005 0.7170 0.209 Uiso 1 1 calc R . .
C1 C 0.1715(3) 0.5981(3) 0.59239(12) 0.062(2) Uani 1 1 d . . .
H1B H 0.1468 0.5907 0.6025 0.075 Uiso 1 1 calc R . .
C2 C 0.2030(3) 0.5618(4) 0.58399(17) 0.082(3) Uani 1 1 d . . .
H2A H 0.2047 0.5251 0.5868 0.099 Uiso 1 1 calc R . .
C3 C 0.2326(3) 0.5895(3) 0.57032(14) 0.075(2) Uani 1 1 d . . .
H3A H 0.2582 0.5748 0.5617 0.090 Uiso 1 1 calc R . .
C4 C 0.2251(3) 0.7914(3) 0.59600(13) 0.069(2) Uani 1 1 d . . .
H4A H 0.2066 0.8099 0.6060 0.083 Uiso 1 1 calc R . .
C5 C 0.2754(4) 0.8039(4) 0.58959(16) 0.090(3) Uani 1 1 d . . .
H5A H 0.2977 0.8315 0.5941 0.108 Uiso 1 1 calc R . .
C6 C 0.2858(3) 0.7676(4) 0.57517(15) 0.084(3) Uani 1 1 d . . .
H6A H 0.3174 0.7657 0.5677 0.101 Uiso 1 1 calc R . .
C11 C 0.3657(3) 0.6688(5) 0.53968(15) 0.102(4) Uani 1 1 d . . .
H11A H 0.4008 0.6558 0.5394 0.123 Uiso 0.65(2) 1 calc PR A 1
H11B H 0.4028 0.6649 0.5408 0.123 Uiso 0.35(2) 1 d PR A 2
C23 C 0.1715(4) 0.5977(3) 0.65406(16) 0.087(3) Uani 1 1 d . . .
H23A H 0.1521 0.5912 0.6424 0.104 Uiso 0.65(2) 1 calc PR A 1
H23B H 0.1410 0.5862 0.6472 0.104 Uiso 0.35(2) 1 d PR A 2
C7 C 0.0991(7) 0.7205(9) 0.5454(3) 0.060(4) Uani 0.65(2) 1 d PU A 1
H7A H 0.0642 0.7290 0.5493 0.072 Uiso 0.65(2) 1 calc PR A 1
C8 C 0.1166(6) 0.7117(8) 0.52566(18) 0.064(4) Uani 0.65(2) 1 d PU A 1
H8A H 0.0965 0.7129 0.5139 0.077 Uiso 0.65(2) 1 calc PR A 1
C9 C 0.1705(6) 0.7010(8) 0.5278(2) 0.064(4) Uani 0.65(2) 1 d PU A 1
H9A H 0.1936 0.6927 0.5173 0.077 Uiso 0.65(2) 1 calc PR A 1
N8 N 0.2927(8) 0.7154(12) 0.5314(3) 0.099(7) Uani 0.68(4) 1 d PU B 1
C10 C 0.327(3) 0.655(2) 0.5528(10) 0.068(9) Uani 0.68(4) 1 d PU B 1
H10A H 0.3314 0.6317 0.5637 0.082 Uiso 0.68(4) 1 calc PR B 1
C12 C 0.3443(8) 0.7052(14) 0.5270(3) 0.099(7) Uani 0.68(4) 1 d PU B 1
H12A H 0.3630 0.7212 0.5164 0.119 Uiso 0.68(4) 1 calc PR B 1
C21 C 0.2282(10) 0.5846(10) 0.6785(5) 0.076(6) Uani 0.58(4) 1 d PU C 1
H21A H 0.2511 0.5694 0.6879 0.092 Uiso 0.58(4) 1 calc PR C 1
C22 C 0.1982(13) 0.5591(13) 0.6652(5) 0.096(7) Uani 0.58(4) 1 d PU C 1
H22A H 0.1955 0.5220 0.6637 0.115 Uiso 0.58(4) 1 calc PR C 1
C7' C 0.1080(15) 0.7372(15) 0.5432(5) 0.061(4) Uani 0.35(2) 1 d PU A 2
H7'A H 0.0734 0.7495 0.5458 0.074 Uiso 0.35(2) 1 calc PR A 2
C8' C 0.1304(10) 0.7401(14) 0.5256(3) 0.062(4) Uani 0.35(2) 1 d PU A 2
H8'A H 0.1132 0.7497 0.5137 0.075 Uiso 0.35(2) 1 calc PR A 2
C9' C 0.1843(12) 0.7266(14) 0.5277(4) 0.069(5) Uani 0.35(2) 1 d PU A 2
H9'A H 0.2124 0.7313 0.5186 0.082 Uiso 0.35(2) 1 calc PR A 2
N8' N 0.2865(17) 0.688(2) 0.5275(6) 0.097(7) Uani 0.32(4) 1 d PU B 2
C10' C 0.331(6) 0.667(5) 0.555(2) 0.068(10) Uani 0.32(4) 1 d PU B 2
H10B H 0.3380 0.6584 0.5681 0.082 Uiso 0.32(4) 1 calc PR B 2
C12' C 0.3403(17) 0.676(2) 0.5220(7) 0.099(7) Uani 0.32(4) 1 d PU B 2
H12B H 0.3546 0.6730 0.5091 0.119 Uiso 0.32(4) 1 calc PR B 2
C21' C 0.2463(19) 0.5925(12) 0.6695(7) 0.084(9) Uani 0.42(4) 1 d PU C 2
H21B H 0.2811 0.5831 0.6733 0.101 Uiso 0.42(4) 1 calc PR C 2
C22' C 0.215(2) 0.5655(16) 0.6574(7) 0.098(10) Uani 0.42(4) 1 d PU C 2
H22B H 0.2211 0.5314 0.6521 0.118 Uiso 0.42(4) 1 calc PR C 2
C13 C 0.1384(2) 0.7120(2) 0.61482(11) 0.0461(15) Uani 1 1 d . . .
C14 C 0.0736(3) 0.6744(3) 0.58684(9) 0.0497(16) Uani 1 1 d . . .
C15 C 0.0997(3) 0.7781(3) 0.58755(9) 0.0476(16) Uani 1 1 d . . .
C16 C 0.2838(4) 0.6633(4) 0.69960(16) 0.101(3) Uani 1 1 d . . .
H16A H 0.2743 0.6342 0.7086 0.121 Uiso 1 1 calc R . .
H16B H 0.3121 0.6508 0.6907 0.121 Uiso 1 1 calc R . .
C17 C 0.2350(3) 0.6808(4) 0.68758(13) 0.074(2) Uani 1 1 d . C .
C18 C 0.1882(5) 0.6922(5) 0.72008(13) 0.095(3) Uani 1 1 d . C .
H18A H 0.2159 0.6834 0.7289 0.114 Uiso 1 1 calc R . .
C19 C 0.1361(5) 0.7053(5) 0.72517(13) 0.107(4) Uani 1 1 d . . .
H19A H 0.1208 0.7060 0.7379 0.129 Uiso 1 1 calc R . .
C20 C 0.1117(4) 0.7172(3) 0.70718(11) 0.068(2) Uani 1 1 d . . .
H20A H 0.0765 0.7295 0.7059 0.081 Uiso 1 1 calc R . .
C24 C 0.2929(4) 0.7536(5) 0.67325(18) 0.104(3) Uani 1 1 d . . .
H24A H 0.3251 0.7462 0.6799 0.125 Uiso 1 1 calc R . .
C25 C 0.2847(5) 0.7934(5) 0.65963(18) 0.115(4) Uani 1 1 d . . .
H25A H 0.3093 0.8187 0.6549 0.138 Uiso 1 1 calc R . .
C26 C 0.2322(3) 0.7877(4) 0.65454(12) 0.073(2) Uani 1 1 d . . .
H26A H 0.2144 0.8100 0.6455 0.087 Uiso 1 1 calc R . .
N1 N 0.1794(2) 0.6460(2) 0.58462(8) 0.0522(14) Uani 1 1 d . . .
N2 N 0.2189(2) 0.6412(2) 0.57122(8) 0.0554(15) Uani 1 1 d . . .
N3 N 0.2063(2) 0.7508(2) 0.58635(8) 0.0525(14) Uani 1 1 d . . .
N4 N 0.2444(2) 0.7350(3) 0.57335(8) 0.0595(16) Uani 1 1 d . . .
N5 N 0.1396(2) 0.7147(2) 0.55735(8) 0.0585(16) Uani 1 1 d . . .
N6 N 0.1853(2) 0.7039(3) 0.54695(8) 0.0677(18) Uani 1 1 d . A .
N7 N 0.2832(2) 0.6799(3) 0.54721(9) 0.074(2) Uani 1 1 d . . .
N9 N 0.2101(2) 0.7484(3) 0.66344(8) 0.0582(15) Uani 1 1 d . . .
N10 N 0.2471(3) 0.7272(3) 0.67544(10) 0.0730(19) Uani 1 1 d . . .
N11 N 0.1776(3) 0.6432(2) 0.66231(9) 0.0619(16) Uani 1 1 d . C .
N12 N 0.2190(3) 0.6364(3) 0.67551(11) 0.085(2) Uani 1 1 d . . .
N13 N 0.1436(2) 0.7092(2) 0.69245(8) 0.0570(16) Uani 1 1 d . C .
N14 N 0.1915(3) 0.6944(3) 0.70038(9) 0.077(2) Uani 1 1 d . . .
N15 N 0.1377(2) 0.7135(2) 0.63148(9) 0.0469(13) Uani 1 1 d . . .
N16 N 0.0338(2) 0.6516(2) 0.58703(8) 0.0488(13) Uani 1 1 d . . .
N17 N 0.0761(2) 0.8167(2) 0.58789(8) 0.0473(13) Uani 1 1 d . . .
O1S O 0.2066(4) 0.1786(5) 0.74622(13) 0.166(4) Uani 1 1 d U . .
N1S N 0.1997(4) 0.1594(4) 0.77836(15) 0.124(3) Uani 1 1 d U . .
C1S C 0.1809(6) 0.1723(5) 0.76100(19) 0.128(3) Uani 1 1 d U . .
H1SA H 0.1439 0.1771 0.7600 0.154 Uiso 1 1 calc R . .
C2S C 0.2558(8) 0.1510(8) 0.7802(3) 0.220(7) Uani 1 1 d U . .
H2SA H 0.2727 0.1562 0.7674 0.330 Uiso 1 1 calc R . .
H2SB H 0.2623 0.1149 0.7848 0.330 Uiso 1 1 calc R . .
H2SC H 0.2703 0.1761 0.7897 0.330 Uiso 1 1 calc R . .
C3S C 0.1761(6) 0.1538(5) 0.79623(17) 0.133(4) Uani 1 1 d U . .
H3SA H 0.1381 0.1491 0.7944 0.200 Uiso 1 1 calc R . .
H3SB H 0.1825 0.1854 0.8042 0.200 Uiso 1 1 calc R . .
H3SC H 0.1907 0.1230 0.8030 0.200 Uiso 1 1 calc R . .
O2S O 0.3510(5) 0.3734(6) 0.84098(16) 0.175(4) Uani 1 1 d U . .
N2S N 0.3400(12) 0.3196(12) 0.8715(4) 0.275(7) Uani 1 1 d U . .
C4S C 0.3591(12) 0.3393(13) 0.8526(5) 0.257(7) Uani 1 1 d U . .
H4SA H 0.3872 0.3177 0.8481 0.308 Uiso 1 1 calc R . .
C5S C 0.3786(13) 0.2854(12) 0.8813(4) 0.292(10) Uani 1 1 d U . .
H5SA H 0.3626 0.2700 0.8931 0.439 Uiso 1 1 calc R . .
H5SB H 0.4095 0.3062 0.8851 0.439 Uiso 1 1 calc R . .
H5SC H 0.3892 0.2572 0.8724 0.439 Uiso 1 1 calc R . .
C6S C 0.2879(12) 0.3434(11) 0.8754(3) 0.265(9) Uani 1 1 d U . .
H6SA H 0.2732 0.3285 0.8875 0.398 Uiso 1 1 calc R . .
H6SB H 0.2641 0.3358 0.8644 0.398 Uiso 1 1 calc R . .
H6SC H 0.2917 0.3817 0.8769 0.398 Uiso 1 1 calc R . .
O3S O 0.1807(12) 0.5689(11) 0.7499(5) 0.217(9) Uani 0.50 1 d PU . .
N3S N 0.1175(12) 0.5585(10) 0.7241(4) 0.166(6) Uani 0.50 1 d PU . .
C7S C 0.1736(16) 0.5610(13) 0.7287(6) 0.176(7) Uani 0.50 1 d PU . .
H7SA H 0.2013 0.5579 0.7194 0.211 Uiso 0.50 1 calc PR . .
C8S C 0.0987(8) 0.5703(8) 0.7059(3) 0.103(6) Uani 0.50 1 d PU . .
H8SA H 0.1270 0.5665 0.6962 0.154 Uiso 0.50 1 calc PR . .
H8SB H 0.0857 0.6067 0.7058 0.154 Uiso 0.50 1 calc PR . .
H8SC H 0.0698 0.5463 0.7026 0.154 Uiso 0.50 1 calc PR . .
C9S C 0.0810(15) 0.5704(15) 0.7425(6) 0.193(10) Uani 0.50 1 d PU . .
H9SA H 0.1005 0.5629 0.7547 0.289 Uiso 0.50 1 calc PR . .
H9SB H 0.0495 0.5480 0.7420 0.289 Uiso 0.50 1 calc PR . .
H9SC H 0.0705 0.6075 0.7424 0.289 Uiso 0.50 1 calc PR . .
S1T1 S 0.5000 0.2500 0.7515(3) 0.106(4) Uani 0.50 2 d SPU . 1
O1T1 O 0.5000 0.2500 0.73399(14) 0.099(3) Uani 0.50 2 d SPU D 1
O2T1 O 0.4770(7) 0.1980(6) 0.7590(2) 0.104(4) Uani 0.25 1 d PU . 1
O3T1 O 0.4496(7) 0.2887(6) 0.7577(2) 0.106(4) Uani 0.25 1 d PU . 1
C1T1 C 0.5372(15) 0.2742(16) 0.7718(5) 0.156(4) Uani 0.25 1 d PU . 1
F1T1 F 0.5567(8) 0.3168(8) 0.7648(2) 0.153(4) Uani 0.25 1 d PU . 1
F2T1 F 0.5796(7) 0.2365(8) 0.7658(2) 0.162(4) Uani 0.25 1 d PU . 1
F3T1 F 0.5281(6) 0.2661(7) 0.7880(2) 0.159(4) Uani 0.25 1 d PU . 1
S1T2 S 0.4852(7) 0.2503(10) 0.7551(3) 0.088(4) Uani 0.25 1 d PU . 2
O1T2 O 0.5000 0.2500 0.73399(14) 0.099(3) Uani 0.50 2 d SPU . 2
O2T2 O 0.4770(7) 0.1980(6) 0.7590(2) 0.104(4) Uani 0.25 1 d PU . 2
O3T2 O 0.4496(7) 0.2887(6) 0.7577(2) 0.106(4) Uani 0.25 1 d PU . 2
C1T2 C 0.5372(15) 0.2742(16) 0.7718(5) 0.156(4) Uani 0.25 1 d PU . 2
F1T2 F 0.5567(8) 0.3168(8) 0.7648(2) 0.153(4) Uani 0.25 1 d PU . 2
F2T2 F 0.5796(7) 0.2365(8) 0.7658(2) 0.162(4) Uani 0.25 1 d PU . 2
F3T2 F 0.5281(6) 0.2661(7) 0.7880(2) 0.159(4) Uani 0.25 1 d PU . 2
S3T1 S 0.6901(5) 0.4084(5) 0.8664(2) 0.1244(19) Uani 0.25 1 d PU E 1
O1T3 O 0.6870(3) 0.4286(3) 0.84839(15) 0.135(2) Uani 0.50 1 d PU E 1
O2T3 O 0.7398(3) 0.3862(3) 0.87380(11) 0.125(2) Uani 0.50 1 d PU E 1
O3T3 O 0.6426(6) 0.3738(6) 0.8714(3) 0.131(3) Uani 0.25 1 d PU E 1
C3T1 C 0.6798(6) 0.4685(9) 0.8786(3) 0.188(3) Uani 0.25 1 d PU E 1
F1T3 F 0.6870(3) 0.4286(3) 0.84839(15) 0.135(2) Uani 0.50 1 d PU E 1
F2T3 F 0.7398(3) 0.3862(3) 0.87380(11) 0.125(2) Uani 0.50 1 d PU E 1
F3T3 F 0.7227(7) 0.4988(9) 0.8754(4) 0.188(3) Uani 0.25 1 d PU E 1
C3T2 C 0.6901(5) 0.4084(5) 0.8664(2) 0.1244(19) Uani 0.25 1 d PU F 2
F3T4 F 0.6426(6) 0.3738(6) 0.8714(3) 0.131(3) Uani 0.25 1 d PU F 2
S3T2 S 0.6798(6) 0.4685(9) 0.8786(3) 0.188(3) Uani 0.25 1 d PU F 2
O3T4 O 0.7227(7) 0.4988(9) 0.8754(4) 0.188(3) Uani 0.25 1 d PU F 2
C1E C 0.2810(7) 0.5407(7) 0.7154(2) 0.075(4) Uani 0.50 1 d PU . .
H1EA H 0.2915 0.5746 0.7097 0.113 Uiso 0.50 1 calc PR . .
H1EB H 0.2425 0.5390 0.7163 0.113 Uiso 0.50 1 calc PR . .
H1EC H 0.2939 0.5119 0.7071 0.113 Uiso 0.50 1 calc PR . .
C2E C 0.3029(10) 0.5360(12) 0.7344(5) 0.139(7) Uani 0.50 1 d PU . .
H2EA H 0.3403 0.5452 0.7320 0.167 Uiso 0.50 1 calc PR . .
H2EC H 0.2880 0.5672 0.7411 0.167 Uiso 0.50 1 calc PR . .
O1E O 0.3074(9) 0.5000 0.7500 0.133(7) Uani 0.50 2 d SPU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
C13 Fe1 C14 88.4(3) . .
C13 Fe1 C15 88.0(3) . .
C14 Fe1 C15 88.8(3) . .
C13 Fe1 N3 91.3(3) . .
C14 Fe1 N3 179.3(3) . .
C15 Fe1 N3 91.7(3) . .
C13 Fe1 N1 93.6(2) . .
C14 Fe1 N1 90.7(3) . .
C15 Fe1 N1 178.3(2) . .
N3 Fe1 N1 88.7(2) . .
C13 Fe1 N5 178.9(3) . .
C14 Fe1 N5 91.5(3) . .
C15 Fe1 N5 90.9(2) . .
N3 Fe1 N5 88.9(2) . .
N1 Fe1 N5 87.4(2) . .
N17 Ni1 N16 91.7(2) 27_466 20_667
N17 Ni1 N15 91.8(2) 27_466 .
N16 Ni1 N15 92.9(2) 20_667 .
N17 Ni1 N11 90.9(2) 27_466 .
N16 Ni1 N11 175.7(2) 20_667 .
N15 Ni1 N11 90.4(2) . .
N17 Ni1 N9 174.0(2) 27_466 .
N16 Ni1 N9 92.7(2) 20_667 .
N15 Ni1 N9 92.0(2) . .
N11 Ni1 N9 84.5(3) . .
N17 Ni1 N13 92.5(2) 27_466 .
N16 Ni1 N13 92.8(2) 20_667 .
N15 Ni1 N13 172.7(2) . .
N11 Ni1 N13 83.6(2) . .
N9 Ni1 N13 83.3(2) . .
N7 B1 N4 109.9(7) . .
N7 B1 N2 111.6(7) . .
N4 B1 N2 108.4(6) . .
N7 B1 N6 114.0(6) . .
N4 B1 N6 107.5(6) . .
N2 B1 N6 105.2(6) . .
C16 O1 H1A 109.5 . .
N1 C1 C2 111.3(8) . .
N1 C1 H1B 124.3 . .
C2 C1 H1B 124.3 . .
C1 C2 C3 105.0(8) . .
C1 C2 H2A 127.5 . .
C3 C2 H2A 127.5 . .
N2 C3 C2 108.7(7) . .
N2 C3 H3A 125.6 . .
C2 C3 H3A 125.6 . .
N3 C4 C5 110.9(8) . .
N3 C4 H4A 124.6 . .
C5 C4 H4A 124.6 . .
C6 C5 C4 104.4(8) . .
C6 C5 H5A 127.8 . .
C4 C5 H5A 127.8 . .
N4 C6 C5 109.2(8) . .
N4 C6 H6A 125.4 . .
C5 C6 H6A 125.4 . .
C10' C11 C10 15(6) . .
C10' C11 C12 104(7) . .
C10 C11 C12 108(3) . .
C10' C11 C12' 111(7) . .
C10 C11 C12' 106(4) . .
C12 C11 C12' 35(2) . .
C10' C11 H11A 128.2 . .
C10 C11 H11A 126.1 . .
C12 C11 H11A 126.1 . .
C12' C11 H11A 117.6 . .
C10' C11 H11B 125.8 . .
C10 C11 H11B 128.7 . .
C12 C11 H11B 120.7 . .
C12' C11 H11B 123.1 . .
H11A C11 H11B 15.5 . .
N11 C23 C22' 111(2) . .
N11 C23 C22 109.2(17) . .
C22' C23 C22 29.0(18) . .
N11 C23 H23A 125.4 . .
C22' C23 H23A 116.3 . .
C22 C23 H23A 125.4 . .
N11 C23 H23B 125.8 . .
C22' C23 H23B 123.0 . .
C22 C23 H23B 116.3 . .
H23A C23 H23B 27.4 . .
N5 C7 C8 108.7(13) . .
N5 C7 H7A 125.7 . .
C8 C7 H7A 125.7 . .
C9 C8 C7 103.4(11) . .
C9 C8 H8A 128.3 . .
C7 C8 H8A 128.3 . .
N6 C9 C8 111.2(11) . .
N6 C9 H9A 124.4 . .
C8 C9 H9A 124.4 . .
C12 N8 N7 102.0(13) . .
N7 C10 C11 107(5) . .
N7 C10 H10A 126.7 . .
C11 C10 H10A 126.7 . .
N8 C12 C11 111.5(14) . .
N8 C12 H12A 124.3 . .
C11 C12 H12A 124.3 . .
C22 C21 N12 106(2) . .
C22 C21 H21A 127.1 . .
N12 C21 H21A 127.1 . .
C21 C22 C23 107(2) . .
C21 C22 H22A 126.3 . .
C23 C22 H22A 126.3 . .
C8' C7' N5 114(3) . .
C8' C7' H7'A 123.0 . .
N5 C7' H7'A 123.0 . .
C7' C8' C9' 108(2) . .
C7' C8' H8'A 126.0 . .
C9' C8' H8'A 126.0 . .
C8' C9' N6 101.9(19) . .
C8' C9' H9'A 129.1 . .
N6 C9' H9'A 129.1 . .
N7 N8' C12' 106(3) . .
N7 C10' C11 107(10) . .
N7 C10' H10B 126.7 . .
C11 C10' H10B 126.7 . .
C11 C12' N8' 104(3) . .
C11 C12' H12B 128.1 . .
N8' C12' H12B 128.1 . .
C22' C21' N12 107(3) . .
C22' C21' H21B 126.3 . .
N12 C21' H21B 126.3 . .
C21' C22' C23 106(3) . .
C21' C22' H22B 127.1 . .
C23 C22' H22B 127.1 . .
N15 C13 Fe1 177.6(6) . .
N16 C14 Fe1 179.7(7) . .
N17 C15 Fe1 179.1(6) . .
O1 C16 C17 107.1(8) . .
O1 C16 H16A 110.3 . .
C17 C16 H16A 110.3 . .
O1 C16 H16B 110.3 . .
C17 C16 H16B 110.3 . .
H16A C16 H16B 108.5 . .
N14 C17 N12 108.2(7) . .
N14 C17 N10 107.9(7) . .
N12 C17 N10 111.3(7) . .
N14 C17 C16 111.1(7) . .
N12 C17 C16 107.4(7) . .
N10 C17 C16 111.1(8) . .
N14 C18 C19 107.1(8) . .
N14 C18 H18A 126.4 . .
C19 C18 H18A 126.4 . .
C20 C19 C18 104.5(9) . .
C20 C19 H19A 127.8 . .
C18 C19 H19A 127.8 . .
N13 C20 C19 111.3(9) . .
N13 C20 H20A 124.4 . .
C19 C20 H20A 124.4 . .
N10 C24 C25 107.8(9) . .
N10 C24 H24A 126.1 . .
C25 C24 H24A 126.1 . .
C26 C25 C24 103.6(9) . .
C26 C25 H25A 128.2 . .
C24 C25 H25A 128.2 . .
N9 C26 C25 112.4(9) . .
N9 C26 H26A 123.8 . .
C25 C26 H26A 123.8 . .
C1 N1 N2 107.0(6) . .
C1 N1 Fe1 132.4(5) . .
N2 N1 Fe1 119.9(5) . .
C3 N2 N1 107.8(6) . .
C3 N2 B1 133.5(6) . .
N1 N2 B1 118.3(6) . .
C4 N3 N4 107.3(6) . .
C4 N3 Fe1 134.5(5) . .
N4 N3 Fe1 118.2(5) . .
C6 N4 N3 108.2(7) . .
C6 N4 B1 130.7(7) . .
N3 N4 B1 121.0(6) . .
C7 N5 C7' 21.4(17) . .
C7 N5 N6 111.0(9) . .
C7' N5 N6 102.2(16) . .
C7 N5 Fe1 128.1(8) . .
C7' N5 Fe1 135.1(17) . .
N6 N5 Fe1 120.5(4) . .
C9 N6 N5 105.6(7) . .
C9 N6 C9' 30.6(12) . .
N5 N6 C9' 111.9(13) . .
C9 N6 B1 136.9(8) . .
N5 N6 B1 116.5(5) . .
C9' N6 B1 127.1(13) . .
C10 N7 C10' 15(6) . .
C10 N7 N8' 107(3) . .
C10' N7 N8' 111(8) . .
C10 N7 N8 112(3) . .
C10' N7 N8 107(7) . .
N8' N7 N8 31.5(19) . .
C10 N7 B1 128(3) . .
C10' N7 B1 124(7) . .
N8' N7 B1 124.4(19) . .
N8 N7 B1 116.5(10) . .
C26 N9 N10 106.8(6) . .
C26 N9 Ni1 133.9(5) . .
N10 N9 Ni1 119.3(5) . .
C24 N10 N9 109.4(8) . .
C24 N10 C17 129.7(8) . .
N9 N10 C17 120.8(6) . .
C23 N11 N12 104.9(7) . .
C23 N11 Ni1 134.4(6) . .
N12 N11 Ni1 120.3(5) . .
C21 N12 C21' 33.7(14) . .
C21 N12 N11 110.4(12) . .
C21' N12 N11 106.9(16) . .
C21 N12 C17 128.6(13) . .
C21' N12 C17 131.0(17) . .
N11 N12 C17 118.5(6) . .
C20 N13 N14 106.7(6) . .
C20 N13 Ni1 134.3(5) . .
N14 N13 Ni1 119.0(5) . .
C18 N14 N13 110.2(8) . .
C18 N14 C17 129.6(8) . .
N13 N14 C17 120.0(6) . .
C13 N15 Ni1 178.1(5) . .
C14 N16 Ni1 177.5(6) . 27_466
C15 N17 Ni1 178.3(6) . 20_667
C1S N1S C3S 131.8(12) . .
C1S N1S C2S 118.2(13) . .
C3S N1S C2S 109.9(14) . .
O1S C1S N1S 125.8(14) . .
O1S C1S H1SA 117.1 . .
N1S C1S H1SA 117.1 . .
N1S C2S H2SA 109.5 . .
N1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
N1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
N1S C3S H3SA 109.5 . .
N1S C3S H3SB 109.5 . .
H3SA C3S H3SB 109.5 . .
N1S C3S H3SC 109.5 . .
H3SA C3S H3SC 109.5 . .
H3SB C3S H3SC 109.5 . .
C4S N2S C5S 112(3) . .
C4S N2S C6S 108(3) . .
C5S N2S C6S 139(3) . .
O2S C4S N2S 141(3) . .
O2S C4S H4SA 109.5 . .
N2S C4S H4SA 109.5 . .
N2S C5S H5SA 109.5 . .
N2S C5S H5SB 109.5 . .
H5SA C5S H5SB 109.5 . .
N2S C5S H5SC 109.5 . .
H5SA C5S H5SC 109.5 . .
H5SB C5S H5SC 109.5 . .
N2S C6S H6SA 109.5 . .
N2S C6S H6SB 109.5 . .
H6SA C6S H6SB 109.5 . .
N2S C6S H6SC 109.5 . .
H6SA C6S H6SC 109.5 . .
H6SB C6S H6SC 109.5 . .
C8S N3S C7S 122(3) . .
C8S N3S C9S 118(3) . .
C7S N3S C9S 113(3) . .
N3S C7S O3S 110(4) . .
N3S C7S H7SA 125.1 . .
O3S C7S H7SA 125.1 . .
N3S C8S H8SA 109.5 . .
N3S C8S H8SB 109.5 . .
H8SA C8S H8SB 109.5 . .
N3S C8S H8SC 109.5 . .
H8SA C8S H8SC 109.5 . .
H8SB C8S H8SC 109.5 . .
N3S C9S H9SA 109.5 . .
N3S C9S H9SB 109.5 . .
H9SA C9S H9SB 109.5 . .
N3S C9S H9SC 109.5 . .
H9SA C9S H9SC 109.5 . .
H9SB C9S H9SC 109.5 . .
O1T1 S1T1 O2T1 109.5(9) . .
O1T1 S1T1 O2T1 109.5(10) . 10_554
O2T1 S1T1 O2T1 141.1(19) . 10_554
O1T1 S1T1 O3T1 104.6(9) . 10_554
O2T1 S1T1 O3T1 72.5(9) . 10_554
O2T1 S1T1 O3T1 97.6(10) 10_554 10_554
O1T1 S1T1 O3T1 104.6(9) . .
O2T1 S1T1 O3T1 97.6(10) . .
O2T1 S1T1 O3T1 72.5(9) 10_554 .
O3T1 S1T1 O3T1 150.8(18) 10_554 .
O1T1 S1T1 C1T1 140.8(13) . .
O2T1 S1T1 C1T1 104.0(17) . .
O2T1 S1T1 C1T1 40.8(13) 10_554 .
O3T1 S1T1 C1T1 66.5(14) 10_554 .
O3T1 S1T1 C1T1 90.5(15) . .
O1T1 S1T1 C1T1 140.8(13) . 10_554
O2T1 S1T1 C1T1 40.8(13) . 10_554
O2T1 S1T1 C1T1 104.0(17) 10_554 10_554
O3T1 S1T1 C1T1 90.5(15) 10_554 10_554
O3T1 S1T1 C1T1 66.5(14) . 10_554
C1T1 S1T1 C1T1 78(2) . 10_554
F1T1 O2T1 C1T1 71(2) 10_554 10_554
F1T1 O2T1 S1T1 140.5(18) 10_554 .
C1T1 O2T1 S1T1 81(2) 10_554 .
F2T1 O3T1 S1T1 107.1(15) 10_554 .
F2T1 O3T1 C1T1 52.2(15) 10_554 10_554
S1T1 O3T1 C1T1 59.7(12) . 10_554
F3T1 C1T1 O2T1 139(4) . 10_554
F3T1 C1T1 F1T1 126(4) . .
O2T1 C1T1 F1T1 48.5(17) 10_554 .
F3T1 C1T1 F2T1 107(3) . .
O2T1 C1T1 F2T1 114(3) 10_554 .
F1T1 C1T1 F2T1 99(3) . .
F3T1 C1T1 S1T1 125(3) . .
O2T1 C1T1 S1T1 58.0(17) 10_554 .
F1T1 C1T1 S1T1 102(2) . .
F2T1 C1T1 S1T1 87(2) . .
F3T1 C1T1 O3T1 112(3) . 10_554
O2T1 C1T1 O3T1 101(2) 10_554 10_554
F1T1 C1T1 O3T1 117(3) . 10_554
F2T1 C1T1 O3T1 36.5(12) . 10_554
S1T1 C1T1 O3T1 53.8(12) . 10_554
O2T1 F1T1 C1T1 60(2) 10_554 .
O3T1 F2T1 C1T1 91(2) 10_554 .
C1T1 F3T1 F3T1 105(2) . 10_554
S1T2 S1T2 C1T2 113(3) 10_554 10_554
S1T2 S1T2 O2T2 56(3) 10_554 10_554
C1T2 S1T2 O2T2 117(2) 10_554 10_554
S1T2 S1T2 F2T2 154.6(19) 10_554 10_554
C1T2 S1T2 F2T2 53.0(16) 10_554 10_554
O2T2 S1T2 F2T2 108.4(13) 10_554 10_554
S1T2 S1T2 O3T2 30(3) 10_554 10_554
C1T2 S1T2 O3T2 92.7(19) 10_554 10_554
O2T2 S1T2 O3T2 84.0(11) 10_554 10_554
F2T2 S1T2 O3T2 145.7(15) 10_554 10_554
S1T2 S1T2 F1T2 119(4) 10_554 10_554
C1T2 S1T2 F1T2 36.1(15) 10_554 10_554
O2T2 S1T2 F1T2 152.3(14) 10_554 10_554
F2T2 S1T2 F1T2 64.5(11) 10_554 10_554
O3T2 S1T2 F1T2 89.4(11) 10_554 10_554
C3T1 S3T1 O1T3 98.9(17) 7_546 .
C3T1 S3T1 O2T3 56.8(11) 7_546 .
O1T3 S3T1 O2T3 120.9(10) . .
C3T1 S3T1 O3T3 146(2) 7_546 .
O1T3 S3T1 O3T3 112.4(14) . .
O2T3 S3T1 O3T3 112.2(12) . .
C3T1 S3T1 S3T1 80.6(16) 7_546 7_546
O1T3 S3T1 S3T1 116.3(12) . 7_546
O2T3 S3T1 S3T1 111.3(13) . 7_546
O3T3 S3T1 S3T1 74.7(8) . 7_546
C3T1 S3T1 C3T1 57.0(13) 7_546 .
O1T3 S3T1 C3T1 95.3(8) . .
O2T3 S3T1 C3T1 107.3(10) . .
O3T3 S3T1 C3T1 106.1(11) . .
S3T1 S3T1 C3T1 32.8(6) 7_546 .
C3T1 S3T1 O3T3 128(2) 7_546 7_546
O1T3 S3T1 O3T3 115.4(11) . 7_546
O2T3 S3T1 O3T3 121.5(11) . 7_546
O3T3 S3T1 O3T3 24.9(8) . 7_546
S3T1 S3T1 O3T3 50.2(6) 7_546 7_546
C3T1 S3T1 O3T3 81.1(9) . 7_546
S3T1 O1T3 C3T1 32.8(8) . 7_546
C3T1 O2T3 S3T1 40.6(9) 7_546 .
O3T3 O3T3 S3T1 104.6(8) 7_546 .
O3T3 O3T3 S3T1 50.5(6) 7_546 7_546
S3T1 O3T3 S3T1 55.1(10) . 7_546
S3T1 C3T1 F2T3 82.6(13) 7_546 7_546
S3T1 C3T1 O2T3 82.6(13) 7_546 7_546
F2T3 C3T1 O2T3 0.0(7) 7_546 7_546
S3T1 C3T1 F3T3 159(2) 7_546 .
F2T3 C3T1 F3T3 116.8(18) 7_546 .
O2T3 C3T1 F3T3 116.8(18) 7_546 .
S3T1 C3T1 C3T1 89.6(14) 7_546 7_546
F2T3 C3T1 C3T1 147.2(19) 7_546 7_546
O2T3 C3T1 C3T1 147.2(19) 7_546 7_546
F3T3 C3T1 C3T1 77.7(11) . 7_546
S3T1 C3T1 S3T1 66.5(19) 7_546 .
F2T3 C3T1 S3T1 116.6(15) 7_546 .
O2T3 C3T1 S3T1 116.6(15) 7_546 .
F3T3 C3T1 S3T1 107.2(12) . .
C3T1 C3T1 S3T1 33.3(6) 7_546 .
S3T1 C3T1 O1T3 48.3(12) 7_546 7_546
F2T3 C3T1 O1T3 107.4(11) 7_546 7_546
O2T3 C3T1 O1T3 107.4(11) 7_546 7_546
F3T3 C3T1 O1T3 114.7(16) . 7_546
C3T1 C3T1 O1T3 90.2(13) 7_546 7_546
S3T1 C3T1 O1T3 91.7(12) . 7_546
S3T1 C3T1 F1T3 48.3(12) 7_546 7_546
F2T3 C3T1 F1T3 107.4(11) 7_546 7_546
O2T3 C3T1 F1T3 107.4(11) 7_546 7_546
F3T3 C3T1 F1T3 114.7(16) . 7_546
C3T1 C3T1 F1T3 90.2(13) 7_546 7_546
S3T1 C3T1 F1T3 91.7(12) . 7_546
O1T3 C3T1 F1T3 0.0(8) 7_546 7_546
S3T1 C3T1 F3T3 130.7(17) 7_546 7_546
F2T3 C3T1 F3T3 146.5(17) 7_546 7_546
O2T3 C3T1 F3T3 146.5(17) 7_546 7_546
F3T3 C3T1 F3T3 31.3(10) . 7_546
C3T1 C3T1 F3T3 48.1(8) 7_546 7_546
S3T1 C3T1 F3T3 80.4(9) . 7_546
O1T3 C3T1 F3T3 100.3(11) 7_546 7_546
F1T3 C3T1 F3T3 100.3(11) 7_546 7_546
F3T3 F3T3 C3T1 100.2(11) 7_546 .
F3T3 F3T3 C3T1 48.5(8) 7_546 7_546
C3T1 F3T3 C3T1 54.2(16) . 7_546
C2E C1E H1EA 109.5 . .
C2E C1E H1EB 109.5 . .
H1EA C1E H1EB 109.5 . .
C2E C1E H1EC 109.5 . .
H1EA C1E H1EC 109.5 . .
H1EB C1E H1EC 109.5 . .
O1E C2E C1E 141(2) . .
O1E C2E H2EA 101.7 . .
C1E C2E H2EA 101.7 . .
O1E C2E H2EC 101.7 . .
C1E C2E H2EC 101.7 . .
H2EA C2E H2EC 104.7 . .
C2E O1E C2E 171(3) 6_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C13 1.926(7) .
Fe1 C14 1.934(8) .
Fe1 C15 1.942(8) .
Fe1 N3 1.950(6) .
Fe1 N1 1.977(6) .
Fe1 N5 1.985(6) .
Ni1 N17 2.020(6) 27_466
Ni1 N16 2.022(6) 20_667
Ni1 N15 2.060(6) .
Ni1 N11 2.072(6) .
Ni1 N9 2.086(6) .
Ni1 N13 2.100(6) .
B1 N7 1.499(10) .
B1 N4 1.512(12) .
B1 N2 1.533(11) .
B1 N6 1.549(10) .
O1 C16 1.438(12) .
O1 H1A 0.8400 .
C1 N1 1.340(10) .
C1 C2 1.348(12) .
C1 H1B 0.9500 .
C2 C3 1.386(13) .
C2 H2A 0.9500 .
C3 N2 1.357(10) .
C3 H3A 0.9500 .
C4 N3 1.311(10) .
C4 C5 1.386(11) .
C4 H4A 0.9500 .
C5 C6 1.372(13) .
C5 H5A 0.9500 .
C6 N4 1.342(10) .
C6 H6A 0.9500 .
C11 C10' 1.36(17) .
C11 C10 1.36(7) .
C11 C12 1.38(2) .
C11 C12' 1.38(5) .
C11 H11A 0.9500 .
C11 H11B 0.9501 .
C23 N11 1.294(10) .
C23 C22' 1.39(4) .
C23 C22 1.41(3) .
C23 H23A 0.9500 .
C23 H23B 0.9499 .
C7 N5 1.32(2) .
C7 C8 1.43(2) .
C7 H7A 0.9500 .
C8 C9 1.401(17) .
C8 H8A 0.9500 .
C9 N6 1.355(15) .
C9 H9A 0.9500 .
N8 C12 1.366(19) .
N8 N7 1.43(2) .
C10 N7 1.35(7) .
C10 H10A 0.9500 .
C12 H12A 0.9500 .
C21 C22 1.34(3) .
C21 N12 1.35(2) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C7' C8' 1.33(4) .
C7' N5 1.38(4) .
C7' H7'A 0.9500 .
C8' C9' 1.42(3) .
C8' H8'A 0.9500 .
C9' N6 1.43(3) .
C9' H9'A 0.9500 .
N8' N7 1.36(4) .
N8' C12' 1.45(4) .
C10' N7 1.35(16) .
C10' H10B 0.9500 .
C12' H12B 0.9500 .
C21' C22' 1.34(4) .
C21' N12 1.37(4) .
C21' H21B 0.9500 .
C22' H22B 0.9500 .
C13 N15 1.135(10) .
C14 N16 1.164(8) .
C15 N17 1.147(8) .
C16 C17 1.549(10) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 N14 1.448(11) .
C17 N12 1.453(11) .
C17 N10 1.470(11) .
C18 N14 1.344(10) .
C18 C19 1.406(14) .
C18 H18A 0.9500 .
C19 C20 1.404(11) .
C19 H19A 0.9500 .
C20 N13 1.304(10) .
C20 H20A 0.9500 .
C24 N10 1.348(11) .
C24 C25 1.387(15) .
C24 H24A 0.9500 .
C25 C26 1.384(13) .
C25 H25A 0.9500 .
C26 N9 1.292(10) .
C26 H26A 0.9500 .
N1 N2 1.361(7) .
N3 N4 1.370(7) .
N5 N6 1.385(7) .
N9 N10 1.356(8) .
N11 N12 1.394(8) .
N13 N14 1.381(8) .
N16 Ni1 2.022(6) 27_466
N17 Ni1 2.020(6) 20_667
O1S C1S 1.209(12) .
N1S C1S 1.315(15) .
N1S C3S 1.364(13) .
N1S C2S 1.44(2) .
C1S H1SA 0.9500 .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
C3S H3SA 0.9800 .
C3S H3SB 0.9800 .
C3S H3SC 0.9800 .
O2S C4S 1.19(3) .
N2S C4S 1.47(3) .
N2S C5S 1.47(3) .
N2S C6S 1.48(3) .
C4S H4SA 0.9500 .
C5S H5SA 0.9800 .
C5S H5SB 0.9800 .
C5S H5SC 0.9800 .
C6S H6SA 0.9800 .
C6S H6SB 0.9800 .
C6S H6SC 0.9800 .
O3S C7S 1.47(4) .
N3S C8S 1.36(3) .
N3S C7S 1.46(4) .
N3S C9S 1.59(4) .
C7S H7SA 0.9500 .
C8S H8SA 0.9800 .
C8S H8SB 0.9800 .
C8S H8SC 0.9800 .
C9S H9SA 0.9800 .
C9S H9SB 0.9800 .
C9S H9SC 0.9800 .
S1T1 O1T1 1.19(2) .
S1T1 O2T1 1.529(19) .
S1T1 O2T1 1.529(19) 10_554
S1T1 O3T1 1.665(16) 10_554
S1T1 O3T1 1.665(16) .
S1T1 C1T1 1.78(4) .
S1T1 C1T1 1.78(4) 10_554
O2T1 F1T1 1.01(2) 10_554
O2T1 C1T1 1.18(3) 10_554
O3T1 F2T1 1.13(2) 10_554
O3T1 C1T1 1.89(4) 10_554
C1T1 F3T1 1.15(3) .
C1T1 O2T1 1.18(3) 10_554
C1T1 F1T1 1.28(4) .
C1T1 F2T1 1.49(4) .
C1T1 O3T1 1.89(4) 10_554
F1T1 O2T1 1.01(2) 10_554
F2T1 O3T1 1.13(2) 10_554
F3T1 F3T1 1.65(3) 10_554
S1T2 S1T2 0.75(4) 10_554
S1T2 C1T2 1.41(4) 10_554
S1T2 O2T2 1.64(3) 10_554
S1T2 F2T2 1.83(2) 10_554
S1T2 O3T2 1.93(2) 10_554
S1T2 F1T2 2.11(3) 10_554
S3T1 C3T1 0.97(2) 7_546
S3T1 O1T3 1.329(15) .
S3T1 O2T3 1.469(14) .
S3T1 O3T3 1.530(18) .
S3T1 S3T1 1.63(3) 7_546
S3T1 C3T1 1.76(2) .
S3T1 O3T3 1.919(18) 7_546
O1T3 C3T1 1.758(19) 7_546
O2T3 C3T1 1.239(13) 7_546
O3T3 O3T3 0.84(3) 7_546
O3T3 S3T1 1.919(18) 7_546
C3T1 S3T1 0.97(2) 7_546
C3T1 F2T3 1.239(13) 7_546
C3T1 O2T3 1.239(13) 7_546
C3T1 F3T3 1.35(3) .
C3T1 C3T1 1.47(3) 7_546
C3T1 O1T3 1.758(19) 7_546
C3T1 F1T3 1.758(19) 7_546
C3T1 F3T3 1.77(3) 7_546
F3T3 F3T3 0.94(3) 7_546
F3T3 C3T1 1.77(2) 7_546
C1E C2E 1.41(3) .
C1E H1EA 0.9800 .
C1E H1EB 0.9800 .
C1E H1EC 0.9800 .
C2E O1E 1.40(3) .
C2E H2EA 0.9900 .
C2E H2EC 0.9900 .
O1E C2E 1.40(3) 6_566
