#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:18:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180033 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/27/7032796.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_7032796
loop_
_publ_author_name
'Dommaschk, M.'
'Schütt, C'
'Venkataramani, S.'
'Jana, U.'
'Näther, C'
'Sönnichsen, F D'
'Herges, R.'
_publ_section_title
;
 Rational design of a room temperature molecular spin switch. The
 light-driven coordination induced spin state switch (LD-CISSS) approach.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17395
_journal_page_last               17405
_journal_paper_doi               10.1039/c4dt03048f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C126 H88 F30 N14 Ni2 O8 S8'
_chemical_formula_weight         2870.00
_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                99.054(3)
_cell_angle_beta                 97.777(3)
_cell_angle_gamma                117.019(2)
_cell_formula_units_Z            1
_cell_length_a                   14.3795(4)
_cell_length_b                   14.9693(5)
_cell_length_c                   16.9457(6)
_cell_measurement_reflns_used    27602
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      1.6
_cell_volume                     3119.1(2)
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_collection       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_molecular_graphics
'XP (Sheldrick, 2008) and Diamond (Brandenburg)'
_computing_publication_material  'XCIF (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       '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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27602
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         10894
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0461P)²+1.6298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                8663
_reflns_number_total             10894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03048f2.cif
_cod_data_source_block           herges93
_cod_depositor_comments          'Adding full bibliography for 7032796.cif.'
_cod_original_cell_volume        3119.06(17)
_cod_database_code               7032796
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
Ni1 Ni 0.51033(3) 0.51555(3) 0.77650(2) 0.02861(10) Uani 1 1 d . . .
N1 N 0.36675(17) 0.38342(17) 0.72747(13) 0.0311(5) Uani 1 1 d . . .
N2 N 0.43451(17) 0.60076(17) 0.76074(13) 0.0314(5) Uani 1 1 d . . .
N3 N 0.65083(17) 0.64747(17) 0.83228(14) 0.0321(5) Uani 1 1 d . . .
N4 N 0.58288(17) 0.42974(17) 0.79699(13) 0.0305(5) Uani 1 1 d . . .
C1 C 0.4241(2) 0.2557(2) 0.75148(16) 0.0326(6) Uani 1 1 d . . .
C2 C 0.3466(2) 0.2846(2) 0.72660(16) 0.0325(6) Uani 1 1 d . . .
C3 C 0.2334(2) 0.2131(2) 0.69298(18) 0.0387(6) Uani 1 1 d . . .
H3 H 0.1985 0.1402 0.6860 0.046 Uiso 1 1 calc R . .
C4 C 0.1869(2) 0.2695(2) 0.67347(18) 0.0393(6) Uani 1 1 d . . .
H4 H 0.1132 0.2437 0.6491 0.047 Uiso 1 1 calc R . .
C5 C 0.2695(2) 0.3761(2) 0.69637(17) 0.0333(6) Uani 1 1 d . . .
C6 C 0.2526(2) 0.4608(2) 0.69261(16) 0.0328(6) Uani 1 1 d . . .
C7 C 0.3294(2) 0.5650(2) 0.72276(17) 0.0340(6) Uani 1 1 d . . .
C8 C 0.3087(2) 0.6509(2) 0.7253(2) 0.0434(7) Uani 1 1 d . . .
H8 H 0.2429 0.6474 0.7018 0.052 Uiso 1 1 calc R . .
C9 C 0.3999(2) 0.7370(2) 0.7671(2) 0.0453(7) Uani 1 1 d . . .
H9 H 0.4103 0.8055 0.7795 0.054 Uiso 1 1 calc R . .
C10 C 0.4789(2) 0.7056(2) 0.78955(17) 0.0352(6) Uani 1 1 d . . .
C11 C 0.5851(2) 0.7727(2) 0.83402(18) 0.0362(6) Uani 1 1 d . A .
C12 C 0.6652(2) 0.7454(2) 0.85307(17) 0.0350(6) Uani 1 1 d . . .
C13 C 0.7760(2) 0.8173(2) 0.89437(19) 0.0430(7) Uani 1 1 d . . .
H13 H 0.8062 0.8897 0.9165 0.052 Uiso 1 1 calc R . .
C14 C 0.8282(2) 0.7620(2) 0.89544(19) 0.0425(7) Uani 1 1 d . . .
H14 H 0.9027 0.7881 0.9172 0.051 Uiso 1 1 calc R . .
C15 C 0.7490(2) 0.6550(2) 0.85699(17) 0.0342(6) Uani 1 1 d . . .
C16 C 0.7682(2) 0.5705(2) 0.84934(17) 0.0344(6) Uani 1 1 d . . .
C17 C 0.6913(2) 0.4662(2) 0.82418(16) 0.0330(6) Uani 1 1 d . . .
C18 C 0.7109(2) 0.3802(2) 0.82551(17) 0.0377(6) Uani 1 1 d . . .
H18 H 0.7789 0.3841 0.8408 0.045 Uiso 1 1 calc R . .
C19 C 0.6151(2) 0.2935(2) 0.80116(17) 0.0378(6) Uani 1 1 d . . .
H19 H 0.6027 0.2248 0.7973 0.045 Uiso 1 1 calc R . .
C20 C 0.5343(2) 0.3240(2) 0.78195(16) 0.0321(6) Uani 1 1 d . . .
C21 C 0.3840(2) 0.1427(2) 0.74542(17) 0.0366(6) Uani 1 1 d . . .
C22 C 0.3286(3) 0.0990(3) 0.8022(2) 0.0472(7) Uani 1 1 d . . .
H22 H 0.3183 0.1417 0.8440 0.057 Uiso 1 1 calc R . .
C23 C 0.2876(3) -0.0054(3) 0.7998(2) 0.0567(9) Uani 1 1 d . . .
H23 H 0.2488 -0.0339 0.8388 0.068 Uiso 1 1 calc R . .
C24 C 0.3039(3) -0.0666(3) 0.7406(2) 0.0562(9) Uani 1 1 d . . .
H24 H 0.2762 -0.1381 0.7385 0.067 Uiso 1 1 calc R . .
C25 C 0.3605(3) -0.0253(3) 0.6837(2) 0.0506(8) Uani 1 1 d . . .
H25 H 0.3718 -0.0688 0.6434 0.061 Uiso 1 1 calc R . .
C26 C 0.4012(2) 0.0795(2) 0.68450(18) 0.0388(6) Uani 1 1 d . . .
C27 C 0.4600(2) 0.1194(2) 0.62118(18) 0.0384(6) Uani 1 1 d . . .
C28 C 0.5399(3) 0.0959(3) 0.6045(2) 0.0494(8) Uani 1 1 d . . .
H28 H 0.5571 0.0550 0.6348 0.059 Uiso 1 1 calc R . .
C29 C 0.5948(3) 0.1308(3) 0.5451(2) 0.0550(9) Uani 1 1 d . . .
H29 H 0.6491 0.1140 0.5350 0.066 Uiso 1 1 calc R . .
C30 C 0.5704(3) 0.1901(3) 0.5005(2) 0.0499(8) Uani 1 1 d . . .
H30 H 0.6079 0.2147 0.4598 0.060 Uiso 1 1 calc R . .
C31 C 0.4910(2) 0.2135(2) 0.51564(18) 0.0408(7) Uani 1 1 d . . .
C32 C 0.4366(2) 0.1796(2) 0.57587(18) 0.0393(6) Uani 1 1 d . . .
H32 H 0.3832 0.1975 0.5862 0.047 Uiso 1 1 calc R . .
N5 N 0.4754(2) 0.2794(2) 0.46952(15) 0.0427(6) Uani 1 1 d . . .
N6 N 0.4054(2) 0.3023(2) 0.48527(15) 0.0433(6) Uani 1 1 d . . .
C33 C 0.3971(2) 0.3744(2) 0.44274(18) 0.0379(6) Uani 1 1 d . . .
C34 C 0.4428(2) 0.3989(2) 0.37677(17) 0.0375(6) Uani 1 1 d . . .
H34 H 0.4799 0.3646 0.3573 0.045 Uiso 1 1 calc R . .
N7 N 0.43630(18) 0.46944(18) 0.33947(14) 0.0358(5) Uani 1 1 d . . .
C35 C 0.3830(2) 0.5159(2) 0.36827(18) 0.0393(6) Uani 1 1 d . . .
H35 H 0.3786 0.5666 0.3429 0.047 Uiso 1 1 calc R . .
C36 C 0.3341(2) 0.4945(3) 0.43271(18) 0.0428(7) Uani 1 1 d . . .
H36 H 0.2963 0.5289 0.4504 0.051 Uiso 1 1 calc R . .
C37 C 0.3410(2) 0.4224(3) 0.47109(19) 0.0445(7) Uani 1 1 d . . .
H37 H 0.3082 0.4060 0.5157 0.053 Uiso 1 1 calc R . .
C41 C 0.1378(2) 0.4358(2) 0.66373(19) 0.0377(6) Uani 1 1 d . . .
C42 C 0.0919(2) 0.4253(3) 0.5838(2) 0.0459(7) Uani 1 1 d . . .
C43 C -0.0144(3) 0.3995(3) 0.5578(2) 0.0557(9) Uani 1 1 d . . .
C44 C -0.0769(3) 0.3851(3) 0.6134(3) 0.0618(10) Uani 1 1 d . . .
C45 C -0.0347(3) 0.3945(3) 0.6934(3) 0.0600(10) Uani 1 1 d . . .
C46 C 0.0715(3) 0.4200(3) 0.7177(2) 0.0485(8) Uani 1 1 d . . .
F42 F 0.15083(16) 0.4392(2) 0.52711(12) 0.0685(6) Uani 1 1 d . . .
F43 F -0.05616(18) 0.3871(2) 0.47856(15) 0.0833(7) Uani 1 1 d . . .
F44 F -0.18075(16) 0.3595(2) 0.5890(2) 0.0945(9) Uani 1 1 d . . .
F45 F -0.09650(19) 0.3779(2) 0.74839(19) 0.1012(9) Uani 1 1 d . . .
F46 F 0.11023(17) 0.4291(2) 0.79710(13) 0.0715(6) Uani 1 1 d . . .
C51 C 0.6160(2) 0.8845(2) 0.86199(19) 0.0407(7) Uani 1 1 d D . .
C52 C 0.6513(5) 0.9530(4) 0.8138(3) 0.0470(13) Uani 0.90 1 d PD A 1
C53 C 0.6758(4) 1.0549(4) 0.8380(5) 0.054(2) Uani 0.90 1 d PD A 1
C54 C 0.6640(5) 1.0906(3) 0.9134(3) 0.0623(13) Uani 0.90 1 d PD A 1
C55 C 0.6292(5) 1.0259(4) 0.9642(2) 0.0717(14) Uani 0.90 1 d PD A 1
C56 C 0.6054(5) 0.9243(3) 0.9387(2) 0.0593(12) Uani 0.90 1 d PD A 1
F52 F 0.6598(3) 0.9183(2) 0.7385(2) 0.0746(9) Uani 0.90 1 d PD A 1
F53 F 0.7124(4) 1.1190(3) 0.7883(3) 0.0844(11) Uani 0.90 1 d PD A 1
F54 F 0.6887(4) 1.1899(2) 0.9376(2) 0.0935(12) Uani 0.90 1 d PD A 1
F55 F 0.6184(4) 1.0616(3) 1.03790(17) 0.1279(17) Uani 0.90 1 d PD A 1
F56 F 0.5703(4) 0.8625(2) 0.98983(17) 0.1001(12) Uani 0.90 1 d PD A 1
C52' C 0.6275(13) 0.942(2) 0.8016(14) 0.019(10) Uiso 0.10 1 d PD A 2
C53' C 0.6673(17) 1.046(2) 0.8232(14) 0.04(2) Uiso 0.10 1 d PD A 2
C54' C 0.700(2) 1.0977(16) 0.9032(13) 0.033(11) Uiso 0.10 1 d PD A 2
C55' C 0.6864(19) 1.0406(14) 0.9594(12) 0.029(7) Uiso 0.10 1 d PD A 2
C56' C 0.649(2) 0.9357(16) 0.9352(14) 0.034(10) Uiso 0.10 1 d PD A 2
F52' F 0.6104(16) 0.8988(19) 0.7224(14) 0.046(7) Uiso 0.10 1 d PD A 2
F53' F 0.6747(19) 1.102(2) 0.7688(15) 0.040(6) Uiso 0.10 1 d PD A 2
F54' F 0.7362(18) 1.1994(16) 0.9235(16) 0.055(7) Uiso 0.10 1 d PD A 2
F55' F 0.7112(16) 1.0903(16) 1.0375(11) 0.059(5) Uiso 0.10 1 d PD A 2
F56' F 0.6408(15) 0.8821(14) 0.9922(12) 0.046(5) Uiso 0.10 1 d PD A 2
C61 C 0.8841(2) 0.5961(2) 0.86838(19) 0.0382(6) Uani 1 1 d . . .
C62 C 0.9380(2) 0.5973(3) 0.9422(2) 0.0466(7) Uani 1 1 d . . .
C63 C 1.0448(3) 0.6203(3) 0.9574(2) 0.0557(9) Uani 1 1 d . . .
C64 C 1.1001(3) 0.6440(3) 0.8971(3) 0.0580(9) Uani 1 1 d . . .
C65 C 1.0490(3) 0.6444(3) 0.8230(2) 0.0567(9) Uani 1 1 d . . .
C66 C 0.9428(3) 0.6197(3) 0.8097(2) 0.0473(7) Uani 1 1 d . . .
F62 F 0.88700(16) 0.5748(2) 1.00309(12) 0.0677(6) Uani 1 1 d . . .
F63 F 1.09214(18) 0.6187(2) 1.03024(15) 0.0865(8) Uani 1 1 d . . .
F64 F 1.20215(16) 0.6642(2) 0.90983(17) 0.0839(8) Uani 1 1 d . . .
F65 F 1.10188(18) 0.6676(2) 0.76287(17) 0.0915(8) Uani 1 1 d . . .
F66 F 0.89490(17) 0.6179(2) 0.73471(13) 0.0738(7) Uani 1 1 d . . .
O1 O 0.47626(15) 0.51194(17) 0.89674(12) 0.0404(5) Uani 1 1 d . . .
S1 S 0.36622(6) 0.49382(7) 0.90562(5) 0.04521(19) Uani 1 1 d . . .
C71 C 0.3147(3) 0.3838(3) 0.9478(2) 0.0574(9) Uani 1 1 d . . .
H71A H 0.2957 0.3215 0.9056 0.086 Uiso 1 1 calc R . .
H71B H 0.2507 0.3764 0.9667 0.086 Uiso 1 1 calc R . .
H71C H 0.3694 0.3929 0.9943 0.086 Uiso 1 1 calc R . .
C72 C 0.3906(3) 0.5900(3) 0.9941(2) 0.0585(9) Uani 1 1 d . . .
H72A H 0.4202 0.6579 0.9814 0.088 Uiso 1 1 calc R . .
H72B H 0.4419 0.5911 1.0392 0.088 Uiso 1 1 calc R . .
H72C H 0.3230 0.5739 1.0105 0.088 Uiso 1 1 calc R . .
O2 O 1.0159(3) 0.9753(2) 0.6808(2) 0.0845(9) Uani 1 1 d . . .
S2 S 0.98431(9) 0.87342(9) 0.70258(7) 0.0689(3) Uani 0.95 1 d P B 1
S2' S 0.9232(13) 0.8494(13) 0.6312(10) 0.047(4) Uiso 0.05 1 d P B 2
C73 C 0.9925(5) 0.7916(4) 0.6193(3) 0.1044(18) Uani 1 1 d . . .
H73A H 1.0678 0.8169 0.6174 0.157 Uiso 0.95 1 calc PR B 1
H73B H 0.9524 0.7918 0.5677 0.157 Uiso 0.95 1 calc PR B 1
H73C H 0.9616 0.7210 0.6266 0.157 Uiso 0.95 1 calc PR B 1
H73D H 1.0663 0.8424 0.6207 0.157 Uiso 0.05 1 calc PR B 2
H73E H 0.9608 0.7404 0.5661 0.157 Uiso 0.05 1 calc PR B 2
H73F H 0.9926 0.7568 0.6636 0.157 Uiso 0.05 1 calc PR B 2
C74 C 0.8430(4) 0.8107(4) 0.6880(3) 0.0806(12) Uani 1 1 d . . .
H74A H 0.8235 0.8477 0.7299 0.121 Uiso 0.95 1 calc PR B 1
H74B H 0.8169 0.7393 0.6926 0.121 Uiso 0.95 1 calc PR B 1
H74C H 0.8102 0.8104 0.6332 0.121 Uiso 0.95 1 calc PR B 1
H74D H 0.8443 0.8702 0.7229 0.121 Uiso 0.05 1 calc PR B 2
H74E H 0.8643 0.7734 0.7226 0.121 Uiso 0.05 1 calc PR B 2
H74F H 0.7702 0.7643 0.6538 0.121 Uiso 0.05 1 calc PR B 2
O3 O 0.0727(4) 0.8270(4) 0.4368(3) 0.0960(13) Uani 0.80 1 d PD C 1
S3 S 0.16941(13) 0.92613(12) 0.46656(9) 0.0659(3) Uani 0.80 1 d PD C 1
O3' O 0.1663(10) 0.8439(10) 0.4879(8) 0.062(3) Uiso 0.20 1 d PD C 2
S3' S 0.1094(6) 0.8908(6) 0.4390(4) 0.0618(14) Uiso 0.20 1 d PD C 2
C75 C 0.2097(5) 0.9657(5) 0.3794(3) 0.0935(15) Uani 1 1 d D . .
H75A H 0.2316 0.9190 0.3506 0.140 Uiso 0.80 1 calc PR C 1
H75B H 0.2703 1.0364 0.3961 0.140 Uiso 0.80 1 calc PR C 1
H75C H 0.1497 0.9639 0.3426 0.140 Uiso 0.80 1 calc PR C 1
H75D H 0.2329 0.9206 0.3500 0.140 Uiso 0.20 1 calc PR C 2
H75E H 0.2721 1.0257 0.4178 0.140 Uiso 0.20 1 calc PR C 2
H75F H 0.1755 0.9894 0.3398 0.140 Uiso 0.20 1 calc PR C 2
C76 C 0.1327(4) 1.0170(4) 0.5008(3) 0.0890(14) Uani 1 1 d D . .
H76A H 0.1050 1.0042 0.5500 0.133 Uiso 0.80 1 calc PR C 1
H76B H 0.0767 1.0123 0.4576 0.133 Uiso 0.80 1 calc PR C 1
H76C H 0.1953 1.0863 0.5142 0.133 Uiso 0.80 1 calc PR C 1
H76D H 0.1058 1.0067 0.5506 0.133 Uiso 0.20 1 calc PR C 2
H76E H 0.0946 1.0440 0.4680 0.133 Uiso 0.20 1 calc PR C 2
H76F H 0.2098 1.0665 0.5161 0.133 Uiso 0.20 1 calc PR C 2
O4 O 0.9290(3) 1.1090(4) 0.9490(2) 0.1244(15) Uani 1 1 d . . .
S4 S 0.94952(10) 1.08204(11) 0.86769(8) 0.0907(4) Uani 1 1 d . . .
C77 C 1.0700(5) 1.0762(5) 0.8879(3) 0.1073(18) Uani 1 1 d . . .
H77A H 1.0581 1.0171 0.9113 0.161 Uiso 1 1 calc R . .
H77B H 1.1258 1.1402 0.9271 0.161 Uiso 1 1 calc R . .
H77C H 1.0929 1.0679 0.8366 0.161 Uiso 1 1 calc R . .
C78 C 0.9968(5) 1.1939(5) 0.8291(4) 0.119(2) Uani 1 1 d . . .
H78A H 0.9379 1.2084 0.8136 0.179 Uiso 1 1 calc R . .
H78B H 1.0241 1.1823 0.7807 0.179 Uiso 1 1 calc R . .
H78C H 1.0547 1.2529 0.8715 0.179 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
N4 Ni1 N3 90.04(9) .
N4 Ni1 N1 90.20(9) .
N3 Ni1 N1 176.41(9) .
N4 Ni1 N2 177.28(9) .
N3 Ni1 N2 90.32(9) .
N1 Ni1 N2 89.27(9) .
N4 Ni1 O1 87.97(8) .
N3 Ni1 O1 87.41(8) .
N1 Ni1 O1 89.02(8) .
N2 Ni1 O1 89.36(8) .
N4 Ni1 N7 89.96(8) 2_666
N3 Ni1 N7 86.71(9) 2_666
N1 Ni1 N7 96.87(9) 2_666
N2 Ni1 N7 92.75(9) 2_666
O1 Ni1 N7 173.77(9) 2_666
C2 N1 C5 106.2(2) .
C2 N1 Ni1 126.25(17) .
C5 N1 Ni1 127.24(18) .
C10 N2 C7 106.4(2) .
C10 N2 Ni1 126.01(18) .
C7 N2 Ni1 127.50(18) .
C12 N3 C15 106.5(2) .
C12 N3 Ni1 126.85(17) .
C15 N3 Ni1 126.68(18) .
C20 N4 C17 106.7(2) .
C20 N4 Ni1 126.69(17) .
C17 N4 Ni1 126.51(18) .
C20 C1 C2 125.2(2) .
C20 C1 C21 118.2(2) .
C2 C1 C21 116.6(2) .
N1 C2 C1 125.5(2) .
N1 C2 C3 109.7(2) .
C1 C2 C3 124.7(2) .
C4 C3 C2 106.9(3) .
C3 C4 C5 107.3(2) .
N1 C5 C6 124.9(3) .
N1 C5 C4 109.8(2) .
C6 C5 C4 125.2(2) .
C7 C6 C5 126.1(2) .
C7 C6 C41 117.2(2) .
C5 C6 C41 116.2(2) .
N2 C7 C6 124.7(2) .
N2 C7 C8 109.6(2) .
C6 C7 C8 125.5(2) .
C9 C8 C7 107.2(3) .
C8 C9 C10 107.1(3) .
N2 C10 C11 125.4(2) .
N2 C10 C9 109.7(2) .
C11 C10 C9 124.9(3) .
C10 C11 C12 126.3(3) .
C10 C11 C51 116.5(2) .
C12 C11 C51 117.2(3) .
N3 C12 C11 124.8(3) .
N3 C12 C13 110.0(2) .
C11 C12 C13 125.1(3) .
C14 C13 C12 106.8(3) .
C13 C14 C15 106.8(3) .
N3 C15 C16 124.5(3) .
N3 C15 C14 109.8(2) .
C16 C15 C14 125.6(2) .
C17 C16 C15 126.6(2) .
C17 C16 C61 117.2(2) .
C15 C16 C61 116.2(3) .
N4 C17 C16 124.5(2) .
N4 C17 C18 109.4(2) .
C16 C17 C18 126.0(2) .
C19 C18 C17 107.3(2) .
C18 C19 C20 107.3(2) .
N4 C20 C1 125.6(2) .
N4 C20 C19 109.2(2) .
C1 C20 C19 125.1(3) .
C22 C21 C26 119.0(3) .
C22 C21 C1 118.5(3) .
C26 C21 C1 122.5(3) .
C21 C22 C23 121.8(3) .
C24 C23 C22 119.1(3) .
C23 C24 C25 120.6(3) .
C24 C25 C26 121.1(3) .
C25 C26 C21 118.3(3) .
C25 C26 C27 118.8(3) .
C21 C26 C27 122.9(3) .
C32 C27 C28 117.8(3) .
C32 C27 C26 121.6(3) .
C28 C27 C26 120.5(3) .
C29 C28 C27 121.7(3) .
C30 C29 C28 119.8(3) .
C29 C30 C31 119.4(3) .
C30 C31 C32 121.0(3) .
C30 C31 N5 115.2(3) .
C32 C31 N5 123.7(3) .
C31 C32 C27 120.3(3) .
N6 N5 C31 114.7(2) .
N5 N6 C33 113.5(2) .
C37 C33 C34 119.6(3) .
C37 C33 N6 116.7(3) .
C34 C33 N6 123.7(3) .
N7 C34 C33 122.4(3) .
C35 N7 C34 117.2(2) .
C35 N7 Ni1 123.02(19) 2_666
C34 N7 Ni1 118.96(18) 2_666
N7 C35 C36 123.7(3) .
C37 C36 C35 119.0(3) .
C36 C37 C33 118.0(3) .
C42 C41 C46 116.0(3) .
C42 C41 C6 123.5(3) .
C46 C41 C6 120.5(3) .
F42 C42 C41 120.0(3) .
F42 C42 C43 117.3(3) .
C41 C42 C43 122.8(3) .
F43 C43 C44 120.4(3) .
F43 C43 C42 120.4(4) .
C44 C43 C42 119.2(3) .
F44 C44 C43 119.9(4) .
F44 C44 C45 120.1(4) .
C43 C44 C45 120.0(3) .
F45 C45 C44 120.5(3) .
F45 C45 C46 119.9(4) .
C44 C45 C46 119.6(3) .
F46 C46 C45 117.9(3) .
F46 C46 C41 119.8(3) .
C45 C46 C41 122.4(3) .
C56' C51 C52 107.6(10) .
C56' C51 C56 24.8(12) .
C52 C51 C56 115.7(3) .
C56' C51 C52' 116.2(13) .
C52 C51 C52' 13.3(8) .
C56 C51 C52' 119.0(9) .
C56' C51 C11 125.2(9) .
C52 C51 C11 123.0(3) .
C56 C51 C11 121.3(3) .
C52' C51 C11 117.5(10) .
F52 C52 C51 118.3(4) .
F52 C52 C53 118.5(4) .
C51 C52 C53 123.2(4) .
F53 C53 C54 120.6(5) .
F53 C53 C52 120.2(6) .
C54 C53 C52 119.2(4) .
F54 C54 C55 120.3(5) .
F54 C54 C53 119.4(5) .
C55 C54 C53 120.3(4) .
F55 C55 C54 119.8(4) .
F55 C55 C56 120.7(4) .
C54 C55 C56 119.5(4) .
F56 C56 C55 118.0(4) .
F56 C56 C51 119.9(3) .
C55 C56 C51 122.1(4) .
F52' C52' C53' 117(2) .
F52' C52' C51 122(2) .
C53' C52' C51 120.9(18) .
F53' C53' C54' 116(2) .
F53' C53' C52' 123(2) .
C54' C53' C52' 120.7(19) .
F54' C54' C55' 122.8(19) .
F54' C54' C53' 120.0(19) .
C55' C54' C53' 116.9(17) .
F55' C55' C54' 117.1(17) .
F55' C55' C56' 122.5(17) .
C54' C55' C56' 120.5(17) .
C51 C56' F56' 116.3(17) .
C51 C56' C55' 124.4(17) .
F56' C56' C55' 119.2(19) .
C62 C61 C66 115.7(3) .
C62 C61 C16 124.2(3) .
C66 C61 C16 120.1(3) .
F62 C62 C61 119.9(3) .
F62 C62 C63 117.4(3) .
C61 C62 C63 122.7(3) .
F63 C63 C64 121.0(3) .
F63 C63 C62 119.7(3) .
C64 C63 C62 119.4(3) .
F64 C64 C65 120.2(3) .
F64 C64 C63 120.3(4) .
C65 C64 C63 119.4(3) .
F65 C65 C64 120.4(3) .
F65 C65 C66 120.0(3) .
C64 C65 C66 119.6(3) .
F66 C66 C65 117.4(3) .
F66 C66 C61 119.3(3) .
C65 C66 C61 123.2(3) .
S1 O1 Ni1 117.93(11) .
O1 S1 C72 105.14(15) .
O1 S1 C71 104.80(14) .
C72 S1 C71 98.50(17) .
S2 O2 S2' 46.4(6) .
O2 S2 C74 106.2(2) .
O2 S2 C73 106.6(2) .
C74 S2 C73 98.4(3) .
C74 S2' C73 115.6(10) .
C74 S2' O2 105.8(9) .
C73 S2' O2 104.8(9) .
S2' C73 S2 44.4(6) .
S2' C74 S2 44.8(6) .
O3 S3 C76 107.7(3) .
O3 S3 C75 106.3(3) .
C76 S3 C75 98.8(3) .
O3' S3' C76 111.8(7) .
O3' S3' C75 104.0(6) .
C76 S3' C75 88.5(4) .
S3 C75 S3' 24.8(2) .
S3 C76 S3' 25.4(2) .
O4 S4 C77 105.9(3) .
O4 S4 C78 107.9(3) .
C77 S4 C78 98.5(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N4 2.030(2) .
Ni1 N3 2.036(2) .
Ni1 N1 2.043(2) .
Ni1 N2 2.044(2) .
Ni1 O1 2.1621(19) .
Ni1 N7 2.212(2) 2_666
N1 C2 1.369(3) .
N1 C5 1.374(3) .
N2 C10 1.369(4) .
N2 C7 1.371(3) .
N3 C12 1.364(4) .
N3 C15 1.364(3) .
N4 C20 1.371(4) .
N4 C17 1.376(3) .
C1 C20 1.401(4) .
C1 C2 1.405(4) .
C1 C21 1.500(4) .
C2 C3 1.447(4) .
C3 C4 1.346(4) .
C4 C5 1.438(4) .
C5 C6 1.403(4) .
C6 C7 1.395(4) .
C6 C41 1.506(4) .
C7 C8 1.441(4) .
C8 C9 1.344(4) .
C9 C10 1.443(4) .
C10 C11 1.401(4) .
C11 C12 1.402(4) .
C11 C51 1.496(4) .
C12 C13 1.445(4) .
C13 C14 1.349(4) .
C14 C15 1.449(4) .
C15 C16 1.404(4) .
C16 C17 1.392(4) .
C16 C61 1.503(4) .
C17 C18 1.440(4) .
C18 C19 1.344(4) .
C19 C20 1.446(4) .
C21 C22 1.386(4) .
C21 C26 1.413(4) .
C22 C23 1.389(5) .
C23 C24 1.368(5) .
C24 C25 1.384(5) .
C25 C26 1.401(4) .
C26 C27 1.487(4) .
C27 C32 1.392(4) .
C27 C28 1.395(4) .
C28 C29 1.384(5) .
C29 C30 1.380(5) .
C30 C31 1.381(4) .
C31 C32 1.389(4) .
C31 N5 1.424(4) .
N5 N6 1.249(3) .
N6 C33 1.428(4) .
C33 C37 1.385(4) .
C33 C34 1.387(4) .
C34 N7 1.344(4) .
N7 C35 1.337(4) .
N7 Ni1 2.212(2) 2_666
C35 C36 1.379(4) .
C36 C37 1.378(4) .
C41 C42 1.375(4) .
C41 C46 1.379(4) .
C42 F42 1.344(4) .
C42 C43 1.382(4) .
C43 F43 1.342(4) .
C43 C44 1.363(6) .
C44 F44 1.346(4) .
C44 C45 1.366(6) .
C45 F45 1.347(4) .
C45 C46 1.378(5) .
C46 F46 1.345(4) .
C51 C56' 1.25(2) .
C51 C52 1.372(6) .
C51 C56 1.401(5) .
C51 C52' 1.41(3) .
C52 F52 1.344(5) .
C52 C53 1.376(6) .
C53 F53 1.349(5) .
C53 C54 1.368(8) .
C54 F54 1.340(4) .
C54 C55 1.367(7) .
C55 F55 1.337(5) .
C55 C56 1.376(5) .
C56 F56 1.344(5) .
C52' F52' 1.330(18) .
C52' C53' 1.356(18) .
C53' F53' 1.322(18) .
C53' C54' 1.353(18) .
C54' F54' 1.333(17) .
C54' C55' 1.352(17) .
C55' F55' 1.323(17) .
C55' C56' 1.377(17) .
C56' F56' 1.334(18) .
C61 C62 1.372(4) .
C61 C66 1.376(4) .
C62 F62 1.344(4) .
C62 C63 1.389(4) .
C63 F63 1.336(4) .
C63 C64 1.371(5) .
C64 F64 1.335(4) .
C64 C65 1.369(5) .
C65 F65 1.348(4) .
C65 C66 1.373(4) .
C66 F66 1.351(4) .
O1 S1 1.5124(19) .
S1 C72 1.779(4) .
S1 C71 1.783(4) .
O2 S2 1.503(3) .
O2 S2' 1.717(17) .
S2 C74 1.769(5) .
S2 C73 1.771(5) .
S2' C74 1.568(17) .
S2' C73 1.600(16) .
O3 S3 1.446(5) .
S3 C76 1.718(5) .
S3 C75 1.750(5) .
O3' S3' 1.539(12) .
S3' C76 1.867(8) .
S3' C75 1.907(8) .
O4 S4 1.481(4) .
S4 C77 1.764(6) .
S4 C78 1.767(6) .
