#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:31:00 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179688 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/10/7001020.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_7001020
loop_
_publ_author_name
'Perochon, Romain'
'Piekara-Sady, Lydia'
'Jurga, Witold'
'Clérac, Rodolphe'
'Fourmigué, Marc'
_publ_section_title
;
 Amphiphilic paramagnetic neutral gold dithiolene complexes
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              3052
_journal_page_last               3061
_journal_paper_doi               10.1039/b820819k
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C44 H52 Ni1 O4 S4'
_chemical_formula_sum            'C44 H52 Ni O4 S4'
_chemical_formula_weight         831.81
_chemical_name_common
bis(1,2-di(4-n-butyloxyphenyl)ethane-1,2-dithiolene)nickel
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2009-01-16T15:11:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                106.023(9)
_cell_angle_beta                 99.822(9)
_cell_angle_gamma                107.817(8)
_cell_formula_units_Z            2
_cell_length_a                   9.2955(16)
_cell_length_b                   13.891(3)
_cell_length_c                   18.494(3)
_cell_measurement_reflns_used    5778
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.61
_cell_measurement_theta_min      2.35
_cell_measurement_wavelength     0.71073
_cell_volume                     2098.6(7)
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_collection       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by SAINT Bruker-AXS'
_diffrn_orient_matrix_UB_11      0.180354E-1
_diffrn_orient_matrix_UB_12      -0.634834E-1
_diffrn_orient_matrix_UB_13      -0.325483E-1
_diffrn_orient_matrix_UB_21      -0.257E-3
_diffrn_orient_matrix_UB_22      -0.294301E-1
_diffrn_orient_matrix_UB_23      0.436195E-1
_diffrn_orient_matrix_UB_31      -0.116271
_diffrn_orient_matrix_UB_32      -0.402336E-1
_diffrn_orient_matrix_UB_33      -0.216683E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32423
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.4
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.812011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         9508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0238P)²+1.8404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                6871
_reflns_number_total             9508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820819k.txt
_cod_data_source_block           nioc4
_cod_database_code               7001020
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 0.77475(4) 0.44539(3) 0.05329(2) 0.01821(11) Uani 1 1 d . . .
S1 S 0.92207(8) 0.60204(6) 0.06170(4) 0.01734(17) Uani 1 1 d . . .
S2 S 0.91773(8) 0.46219(6) 0.16299(5) 0.02366(19) Uani 1 1 d . B .
S3 S 0.63550(8) 0.42777(6) -0.05744(5) 0.02033(18) Uani 1 1 d . . .
S4 S 0.61389(8) 0.29546(6) 0.05072(5) 0.02054(18) Uani 1 1 d . . .
O1 O 1.4547(2) 1.09619(16) 0.25480(12) 0.0264(5) Uani 1 1 d . . .
O4 O -0.0606(2) -0.13212(15) -0.09941(12) 0.0211(5) Uani 1 1 d . . .
C1 C 1.0586(3) 0.6554(2) 0.15149(17) 0.0170(6) Uani 1 1 d . B .
C2 C 1.1618(3) 0.7710(2) 0.17633(17) 0.0165(6) Uani 1 1 d . . .
C3 C 1.2419(3) 0.8098(2) 0.12678(17) 0.0178(6) Uani 1 1 d . A .
H3 H 1.2289 0.763 0.0771 0.021 Uiso 1 1 calc R . .
C4 C 1.3415(3) 0.9182(2) 0.15079(17) 0.0194(7) Uani 1 1 d . . .
H4 H 1.3951 0.943 0.1174 0.023 Uiso 1 1 calc R A .
C5 C 1.3602(3) 0.9889(2) 0.22504(17) 0.0181(7) Uani 1 1 d . A .
C6 C 1.2774(3) 0.9512(3) 0.27401(18) 0.0221(7) Uani 1 1 d . . .
H6 H 1.2876 0.9985 0.323 0.027 Uiso 1 1 calc R A .
C7 C 1.1801(3) 0.8438(2) 0.25043(17) 0.0208(7) Uani 1 1 d . A .
H7 H 1.1263 0.8195 0.2839 0.025 Uiso 1 1 calc R . .
C8A C 1.5719(13) 1.1346(12) 0.2099(9) 0.026(2) Uani 0.517(10) 1 d P A 1
H8A1 H 1.6308 1.0879 0.1999 0.031 Uiso 0.517(10) 1 calc PR A 1
H8A2 H 1.5166 1.1337 0.1601 0.031 Uiso 0.517(10) 1 calc PR A 1
C9A C 1.6825(12) 1.2494(6) 0.2612(5) 0.035(2) Uani 0.517(10) 1 d P A 1
H9A1 H 1.7623 1.2746 0.2359 0.042 Uiso 0.517(10) 1 calc PR A 1
H9A2 H 1.6231 1.2962 0.2655 0.042 Uiso 0.517(10) 1 calc PR A 1
C10A C 1.7628(12) 1.2588(9) 0.3427(7) 0.043(3) Uani 0.517(10) 1 d P A 1
H10A H 1.8072 1.2034 0.3383 0.051 Uiso 0.517(10) 1 calc PR A 1
H10B H 1.6843 1.2451 0.3709 0.051 Uiso 0.517(10) 1 calc PR A 1
C11A C 1.8948(12) 1.3700(7) 0.3908(5) 0.062(3) Uani 0.517(10) 1 d P A 1
H11A H 1.978 1.3813 0.3659 0.093 Uiso 0.517(10) 1 calc PR A 1
H11B H 1.9352 1.3719 0.4428 0.093 Uiso 0.517(10) 1 calc PR A 1
H11C H 1.8531 1.4258 0.3936 0.093 Uiso 0.517(10) 1 calc PR A 1
C8B C 1.5204(14) 1.1445(12) 0.2086(9) 0.026(3) Uani 0.483(10) 1 d P A 2
H8B1 H 1.4405 1.1335 0.1626 0.031 Uiso 0.483(10) 1 calc PR A 2
H8B2 H 1.5962 1.1151 0.1916 0.031 Uiso 0.483(10) 1 calc PR A 2
C9B C 1.6009(12) 1.2629(7) 0.2565(5) 0.032(2) Uani 0.483(10) 1 d P A 2
H9B1 H 1.6367 1.3009 0.2222 0.039 Uiso 0.483(10) 1 calc PR A 2
H9B2 H 1.5235 1.2885 0.2754 0.039 Uiso 0.483(10) 1 calc PR A 2
C10B C 1.7383(14) 1.2935(10) 0.3254(9) 0.054(3) Uani 0.483(10) 1 d P A 2
H10C H 1.8281 1.2888 0.3066 0.065 Uiso 0.483(10) 1 calc PR A 2
H10D H 1.713 1.242 0.352 0.065 Uiso 0.483(10) 1 calc PR A 2
C11B C 1.7837(12) 1.4082(8) 0.3844(5) 0.058(4) Uani 0.483(10) 1 d P A 2
H11D H 1.8151 1.46 0.3593 0.087 Uiso 0.483(10) 1 calc PR A 2
H11E H 1.8694 1.4222 0.428 0.087 Uiso 0.483(10) 1 calc PR A 2
H11F H 1.6949 1.4138 0.4027 0.087 Uiso 0.483(10) 1 calc PR A 2
C12 C 1.0624(3) 0.5895(2) 0.19706(17) 0.0193(7) Uani 1 1 d . . .
C13A C 1.1873(4) 0.6201(3) 0.27411(18) 0.034(8) Uiso 0.496(4) 1 d PG B 3
C14A C 1.1546(3) 0.5758(3) 0.3310(2) 0.023(3) Uani 0.496(4) 1 d PG B 3
H14A H 1.053 0.5297 0.3245 0.027 Uiso 0.496(4) 1 calc PR B 3
C15A C 1.2737(3) 0.6003(3) 0.39764(18) 0.033(2) Uiso 0.496(4) 1 d PG B 3
H15A H 1.2518 0.5707 0.4357 0.039 Uiso 0.496(4) 1 calc PR B 3
C16A C 1.4256(3) 0.6692(2) 0.40734(14) 0.029(2) Uani 0.496(4) 1 d PG B 3
C17A C 1.4583(4) 0.7135(3) 0.35042(18) 0.023(2) Uani 0.496(4) 1 d PG B 3
H17A H 1.5599 0.7596 0.3569 0.027 Uiso 0.496(4) 1 calc PR B 3
C18A C 1.3391(4) 0.6890(4) 0.28381(19) 0.024(3) Uiso 0.496(4) 1 d PG B 3
H18A H 1.361 0.7186 0.2457 0.029 Uiso 0.496(4) 1 calc PR B 3
O2A O 1.5596(3) 0.6933(2) 0.46941(14) 0.0280(13) Uani 0.496(4) 1 d PG B 3
C19A C 1.5435(3) 0.6354(2) 0.52283(17) 0.0335(19) Uani 0.496(4) 1 d PG B 3
H19A H 1.5038 0.5583 0.4945 0.04 Uiso 0.496(4) 1 calc PR B 3
H19B H 1.4707 0.6512 0.5518 0.04 Uiso 0.496(4) 1 calc PR B 3
C20A C 1.7059(4) 0.6721(3) 0.57841(17) 0.0217(15) Uani 0.496(4) 1 d PG B 3
H20A H 1.7787 0.6593 0.5485 0.026 Uiso 0.496(4) 1 calc PR B 3
H20B H 1.7017 0.6304 0.6128 0.026 Uiso 0.496(4) 1 calc PR B 3
C21A C 1.7653(4) 0.7923(3) 0.62750(16) 0.0222(17) Uani 0.496(4) 1 d PG B 3
H21A H 1.6922 0.8048 0.6573 0.027 Uiso 0.496(4) 1 calc PR B 3
H21B H 1.7684 0.8337 0.5928 0.027 Uiso 0.496(4) 1 calc PR B 3
C22A C 1.9321(4) 0.8325(4) 0.6849(2) 0.036(2) Uani 0.496(4) 1 d PG B 3
H22A H 1.9649 0.9079 0.7144 0.053 Uiso 0.496(4) 1 calc PR B 3
H22B H 2.0052 0.8216 0.6555 0.053 Uiso 0.496(4) 1 calc PR B 3
H22C H 1.929 0.7927 0.7199 0.053 Uiso 0.496(4) 1 calc PR B 3
C13B C 1.1828(2) 0.61761(15) 0.27230(11) 0.017(6) Uani 0.504(4) 1 d PG B 4
C14B C 1.13184(19) 0.5685(2) 0.32424(9) 0.042(4) Uani 0.504(4) 1 d PG B 4
H14B H 1.0271 0.5235 0.3123 0.051 Uiso 0.504(4) 1 calc PR B 4
C15B C 1.2374(2) 0.5866(2) 0.39410(10) 0.035(2) Uani 0.504(4) 1 d PG B 4
H15B H 1.2033 0.5537 0.4289 0.042 Uiso 0.504(4) 1 calc PR B 4
C16B C 1.3939(2) 0.65386(18) 0.41202(10) 0.033(3) Uani 0.504(4) 1 d PG B 4
C17B C 1.4449(2) 0.7030(2) 0.36007(13) 0.028(2) Uiso 0.504(4) 1 d PG B 4
H17B H 1.5496 0.748 0.3721 0.034 Uiso 0.504(4) 1 calc PR B 4
C18B C 1.3393(2) 0.6849(2) 0.29022(13) 0.026(3) Uani 0.504(4) 1 d PG B 4
H18B H 1.3734 0.7177 0.2555 0.031 Uiso 0.504(4) 1 calc PR B 4
O2B O 1.4825(2) 0.6688(2) 0.48413(11) 0.0305(14) Uani 0.504(4) 1 d PG B 4
C19B C 1.6424(2) 0.7461(2) 0.50891(12) 0.0266(16) Uani 0.504(4) 1 d PG B 4
H19C H 1.6442 0.8154 0.5067 0.032 Uiso 0.504(4) 1 calc PR B 4
H19D H 1.7034 0.7209 0.4758 0.032 Uiso 0.504(4) 1 calc PR B 4
C20B C 1.7082(3) 0.7552(2) 0.59328(12) 0.0295(19) Uani 0.504(4) 1 d PG B 4
H20C H 1.7064 0.6854 0.5943 0.035 Uiso 0.504(4) 1 calc PR B 4
H20D H 1.6429 0.7771 0.625 0.035 Uiso 0.504(4) 1 calc PR B 4
C21B C 1.8792(3) 0.8389(3) 0.62798(14) 0.0351(19) Uani 0.504(4) 1 d PG B 4
H21C H 1.9457 0.8129 0.5991 0.042 Uiso 0.504(4) 1 calc PR B 4
H21D H 1.8819 0.9062 0.6212 0.042 Uiso 0.504(4) 1 calc PR B 4
C22B C 1.9462(3) 0.8608(3) 0.71507(14) 0.038(2) Uani 0.504(4) 1 d PG B 4
H22D H 2.0519 0.913 0.7334 0.057 Uiso 0.504(4) 1 calc PR B 4
H22E H 1.9462 0.7949 0.7222 0.057 Uiso 0.504(4) 1 calc PR B 4
H22F H 1.8824 0.8881 0.7443 0.057 Uiso 0.504(4) 1 calc PR B 4
C23 C 0.47849(18) 0.30788(13) -0.08589(10) 0.0182(7) Uani 1 1 d G . .
C24 C 0.37000(18) 0.27194(14) -0.16552(10) 0.0191(7) Uani 1 1 d G . .
C25 C 0.3236(2) 0.34646(15) -0.19206(11) 0.0212(7) Uani 1 1 d G . .
H25 H 0.36 0.4181 -0.159 0.025 Uiso 1 1 calc R . .
C26 C 0.2247(3) 0.3153(3) -0.26644(18) 0.0220(7) Uani 1 1 d . . .
H26 H 0.195 0.3656 -0.283 0.026 Uiso 1 1 calc R . .
C27 C 0.1700(3) 0.2084(3) -0.31608(18) 0.0227(7) Uani 1 1 d . C .
C28 C 0.2163(3) 0.1333(3) -0.29112(19) 0.0252(7) Uani 1 1 d . . .
H28 H 0.1801 0.0618 -0.3243 0.03 Uiso 1 1 calc R . .
C29 C 0.3156(3) 0.1654(2) -0.21727(19) 0.0237(7) Uani 1 1 d . . .
H29 H 0.3471 0.1153 -0.2015 0.028 Uiso 1 1 calc R . .
O3 O 0.0688(2) 0.17533(18) -0.38969(12) 0.0279(5) Uani 1 1 d . . .
C30A C 0.0322(7) 0.2522(5) -0.4137(3) 0.0261(16) Uani 0.516(5) 1 d P C 5
H30A H 0.1243 0.3018 -0.4202 0.031 Uiso 0.516(5) 1 calc PR C 5
H30B H -0.0067 0.293 -0.3756 0.031 Uiso 0.516(5) 1 calc PR C 5
C31A C -0.0946(7) 0.1912(6) -0.4917(4) 0.0300(17) Uani 0.516(5) 1 d P C 5
H31A H -0.0542 0.1495 -0.5285 0.036 Uiso 0.516(5) 1 calc PR C 5
H31B H -0.1193 0.2427 -0.5128 0.036 Uiso 0.516(5) 1 calc PR C 5
C32A C -0.2509(4) 0.1124(3) -0.4837(2) 0.0425(10) Uani 0.516(5) 1 d P C 5
H32A H -0.2322 0.0509 -0.475 0.051 Uiso 0.516(5) 1 calc PR C 5
H32B H -0.2771 0.1499 -0.4383 0.051 Uiso 0.516(5) 1 calc PR C 5
C33A C -0.3912(5) 0.0717(4) -0.5569(3) 0.0697(15) Uani 0.516(5) 1 d P C 5
H33A H -0.3961 0.1314 -0.5724 0.105 Uiso 0.516(5) 1 calc PR C 5
H33B H -0.487 0.0391 -0.545 0.105 Uiso 0.516(5) 1 calc PR C 5
H33C H -0.3779 0.0194 -0.5988 0.105 Uiso 0.516(5) 1 calc PR C 5
C30B C -0.0213(8) 0.0640(6) -0.4391(4) 0.0346(19) Uani 0.484(5) 1 d P C 6
H30C H -0.0674 0.0243 -0.4078 0.042 Uiso 0.484(5) 1 calc PR C 6
H30D H 0.0485 0.0319 -0.4603 0.042 Uiso 0.484(5) 1 calc PR C 6
C31B C -0.1509(8) 0.0542(7) -0.5059(4) 0.040(2) Uani 0.484(5) 1 d P C 6
H31C H -0.1031 0.0799 -0.5431 0.048 Uiso 0.484(5) 1 calc PR C 6
H31D H -0.2163 -0.0216 -0.5326 0.048 Uiso 0.484(5) 1 calc PR C 6
C32B C -0.2509(4) 0.1124(3) -0.4837(2) 0.0425(10) Uani 0.484(5) 1 d P C 6
H32C H -0.1945 0.1895 -0.4683 0.051 Uiso 0.484(5) 1 calc PR C 6
H32D H -0.2868 0.0975 -0.4402 0.051 Uiso 0.484(5) 1 calc PR C 6
C33B C -0.3912(5) 0.0717(4) -0.5569(3) 0.0697(15) Uani 0.484(5) 1 d P C 6
H33D H -0.3529 0.0802 -0.6007 0.105 Uiso 0.484(5) 1 calc PR C 6
H33E H -0.4567 0.1128 -0.5473 0.105 Uiso 0.484(5) 1 calc PR C 6
H33F H -0.4514 -0.0032 -0.5683 0.105 Uiso 0.484(5) 1 calc PR C 6
C34 C 0.4653(3) 0.2488(2) -0.03501(18) 0.0173(6) Uani 1 1 d . . .
C35 C 0.3289(3) 0.1489(2) -0.04971(18) 0.0188(7) Uani 1 1 d . . .
C36 C 0.3506(3) 0.0604(2) -0.03390(18) 0.0207(7) Uani 1 1 d . . .
H36 H 0.4519 0.0656 -0.0125 0.025 Uiso 1 1 calc R . .
C37 C 0.2238(3) -0.0355(2) -0.04947(18) 0.0216(7) Uani 1 1 d . . .
H37 H 0.2405 -0.0938 -0.0394 0.026 Uiso 1 1 calc R . .
C38 C 0.0718(3) -0.0420(2) -0.08042(18) 0.0183(7) Uani 1 1 d . . .
C39 C 0.0473(3) 0.0464(2) -0.09417(18) 0.0205(7) Uani 1 1 d . . .
H39 H -0.0545 0.0421 -0.1134 0.025 Uiso 1 1 calc R . .
C40 C 0.1736(3) 0.1402(2) -0.07940(18) 0.0197(7) Uani 1 1 d . . .
H40 H 0.1559 0.1984 -0.0892 0.024 Uiso 1 1 calc R . .
C41 C -0.0415(3) -0.2281(2) -0.0908(2) 0.0256(7) Uani 1 1 d . . .
H41A H 0.0035 -0.2154 -0.0361 0.031 Uiso 1 1 calc R . .
H41B H 0.0282 -0.2479 -0.1203 0.031 Uiso 1 1 calc R . .
C42 C -0.2029(4) -0.3173(2) -0.12155(19) 0.0274(8) Uani 1 1 d . . .
H42A H -0.2715 -0.2948 -0.0925 0.033 Uiso 1 1 calc R . .
H42B H -0.1943 -0.3809 -0.1121 0.033 Uiso 1 1 calc R . .
C43 C -0.2782(4) -0.3474(3) -0.2090(2) 0.0362(9) Uani 1 1 d . . .
H43A H -0.208 -0.3671 -0.2383 0.043 Uiso 1 1 calc R . .
H43B H -0.2925 -0.2852 -0.2184 0.043 Uiso 1 1 calc R . .
C44 C -0.4374(4) -0.4415(3) -0.2383(2) 0.0468(11) Uani 1 1 d . . .
H44A H -0.4231 -0.5039 -0.2306 0.07 Uiso 1 1 calc R . .
H44B H -0.4817 -0.4575 -0.293 0.07 Uiso 1 1 calc R . .
H44C H -0.5072 -0.4221 -0.2096 0.07 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 0 '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 0.006 '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
S1 Ni1 S3 88.82(3) . . ?
S1 Ni1 S2 90.97(3) . . ?
S3 Ni1 S2 178.79(4) . . ?
S1 Ni1 S4 174.48(4) . . ?
S3 Ni1 S4 91.35(3) . . ?
S2 Ni1 S4 88.97(3) . . ?
C1 S1 Ni1 105.90(10) . . ?
C12 S2 Ni1 106.12(10) . . ?
C23 S3 Ni1 105.88(6) . . ?
C34 S4 Ni1 105.32(10) . . ?
C8B O1 C5 120.3(7) . . ?
C8B O1 C8A 20.0(6) . . ?
C5 O1 C8A 116.5(6) . . ?
C38 O4 C41 118.1(2) . . ?
C12 C1 C2 124.8(3) . . ?
C12 C1 S1 118.9(2) . . ?
C2 C1 S1 116.3(2) . . ?
C3 C2 C7 118.5(3) . . ?
C3 C2 C1 120.9(3) . . ?
C7 C2 C1 120.6(3) . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
O1 C5 C6 115.6(3) . . ?
O1 C5 C4 124.8(3) . . ?
C6 C5 C4 119.6(3) . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 120.7(3) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C9A C8A O1 106.8(9) . . ?
C9A C8A H8A1 110.4 . . ?
O1 C8A H8A1 110.4 . . ?
C9A C8A H8A2 110.4 . . ?
O1 C8A H8A2 110.4 . . ?
H8A1 C8A H8A2 108.6 . . ?
C10A C9A C8A 113.4(8) . . ?
C10A C9A H9A1 108.9 . . ?
C8A C9A H9A1 108.9 . . ?
C10A C9A H9A2 108.9 . . ?
C8A C9A H9A2 108.9 . . ?
H9A1 C9A H9A2 107.7 . . ?
C9A C10A C11A 114.0(8) . . ?
C9A C10A H10A 108.7 . . ?
C11A C10A H10A 108.7 . . ?
C9A C10A H10B 108.7 . . ?
C11A C10A H10B 108.7 . . ?
H10A C10A H10B 107.6 . . ?
O1 C8B C9B 106.8(10) . . ?
O1 C8B H8B1 110.4 . . ?
C9B C8B H8B1 110.4 . . ?
O1 C8B H8B2 110.4 . . ?
C9B C8B H8B2 110.4 . . ?
H8B1 C8B H8B2 108.6 . . ?
C10B C9B C8B 116.4(9) . . ?
C10B C9B H9B1 108.2 . . ?
C8B C9B H9B1 108.2 . . ?
C10B C9B H9B2 108.2 . . ?
C8B C9B H9B2 108.2 . . ?
H9B1 C9B H9B2 107.3 . . ?
C9B C10B C11B 113.2(9) . . ?
C9B C10B H10C 108.9 . . ?
C11B C10B H10C 108.9 . . ?
C9B C10B H10D 108.9 . . ?
C11B C10B H10D 108.9 . . ?
H10C C10B H10D 107.8 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C1 C12 C13B 126.6(2) . . ?
C1 C12 C13A 125.6(3) . . ?
C13B C12 C13A 0.94(19) . . ?
C1 C12 S2 117.8(2) . . ?
C13B C12 S2 115.65(19) . . ?
C13A C12 S2 116.6(2) . . ?
C14A C13A C18A 120 . . ?
C14A C13A C12 121.9(2) . . ?
C18A C13A C12 118.0(2) . . ?
C15A C14A C13A 120 . . ?
C15A C14A H14A 120 . . ?
C13A C14A H14A 120 . . ?
C14A C15A C16A 120 . . ?
C14A C15A H15A 120 . . ?
C16A C15A H15A 120 . . ?
C17A C16A C15A 120 . . ?
C17A C16A O2A 114.6 . . ?
C15A C16A O2A 125.2 . . ?
C16A C17A C18A 120 . . ?
C16A C17A H17A 120 . . ?
C18A C17A H17A 120 . . ?
C17A C18A C13A 120 . . ?
C17A C18A H18A 120 . . ?
C13A C18A H18A 120 . . ?
C16A O2A C19A 118.7 . . ?
O2A C19A C20A 106.9 . . ?
O2A C19A H19A 110.3 . . ?
C20A C19A H19A 110.3 . . ?
O2A C19A H19B 110.3 . . ?
C20A C19A H19B 110.3 . . ?
H19A C19A H19B 108.6 . . ?
C19A C20A C21A 110.8 . . ?
C19A C20A H20A 109.5 . . ?
C21A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
C21A C20A H20B 109.5 . . ?
H20A C20A H20B 108.1 . . ?
C20A C21A C22A 112 . . ?
C20A C21A H21A 109.2 . . ?
C22A C21A H21A 109.2 . . ?
C20A C21A H21B 109.2 . . ?
C22A C21A H21B 109.2 . . ?
H21A C21A H21B 107.9 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C14B C13B C18B 120 . . ?
C14B C13B C12 116.18(13) . . ?
C18B C13B C12 123.77(13) . . ?
C15B C14B C13B 120 . . ?
C15B C14B H14B 120 . . ?
C13B C14B H14B 120 . . ?
C14B C15B C16B 120 . . ?
C14B C15B H15B 120 . . ?
C16B C15B H15B 120 . . ?
O2B C16B C17B 126.1 . . ?
O2B C16B C15B 113.8 . . ?
C17B C16B C15B 120 . . ?
C18B C17B C16B 120 . . ?
C18B C17B H17B 120 . . ?
C16B C17B H17B 120 . . ?
C17B C18B C13B 120 . . ?
C17B C18B H18B 120 . . ?
C13B C18B H18B 120 . . ?
C16B O2B C19B 116.1 . . ?
O2B C19B C20B 105.2 . . ?
O2B C19B H19C 110.7 . . ?
C20B C19B H19C 110.7 . . ?
O2B C19B H19D 110.7 . . ?
C20B C19B H19D 110.7 . . ?
H19C C19B H19D 108.8 . . ?
C19B C20B C21B 110.5 . . ?
C19B C20B H20C 109.6 . . ?
C21B C20B H20C 109.6 . . ?
C19B C20B H20D 109.6 . . ?
C21B C20B H20D 109.6 . . ?
H20C C20B H20D 108.1 . . ?
C22B C21B C20B 113.1 . . ?
C22B C21B H21C 109 . . ?
C20B C21B H21C 109 . . ?
C22B C21B H21D 109 . . ?
C20B C21B H21D 109 . . ?
H21C C21B H21D 107.8 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C34 C23 C24 124.91(13) . . ?
C34 C23 S3 118.65(15) . . ?
C24 C23 S3 116.37(6) . . ?
C29 C24 C25 117.81(15) . . ?
C29 C24 C23 121.89(14) . . ?
C25 C24 C23 120.3 . . ?
C26 C25 C24 121.33(16) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 119.5(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
O3 C27 C26 120.4(3) . . ?
O3 C27 C28 119.6(3) . . ?
C26 C27 C28 120.0(3) . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C24 121.4(3) . . ?
C28 C29 H29 119.3 . . ?
C24 C29 H29 119.3 . . ?
C30A O3 C27 118.0(3) . . ?
C30A O3 C30B 116.4(4) . . ?
C27 O3 C30B 124.9(4) . . ?
O3 C30A C31A 106.1(5) . . ?
O3 C30A H30A 110.5 . . ?
C31A C30A H30A 110.5 . . ?
O3 C30A H30B 110.5 . . ?
C31A C30A H30B 110.5 . . ?
H30A C30A H30B 108.7 . . ?
C30A C31A C32A 112.5(5) . . ?
C30A C31A H31A 109.1 . . ?
C32A C31A H31A 109.1 . . ?
C30A C31A H31B 109.1 . . ?
C32A C31A H31B 109.1 . . ?
H31A C31A H31B 107.8 . . ?
C33A C32A C31A 112.4(4) . . ?
C33A C32A H32A 109.1 . . ?
C31A C32A H32A 109.1 . . ?
C33A C32A H32B 109.1 . . ?
C31A C32A H32B 109.1 . . ?
H32A C32A H32B 107.8 . . ?
O3 C30B C31B 111.9(6) . . ?
O3 C30B H30C 109.2 . . ?
C31B C30B H30C 109.2 . . ?
O3 C30B H30D 109.2 . . ?
C31B C30B H30D 109.2 . . ?
H30C C30B H30D 107.9 . . ?
C30B C31B H31C 108.4 . . ?
C30B C31B H31D 108.4 . . ?
H31C C31B H31D 107.5 . . ?
C23 C34 C35 123.9(2) . . ?
C23 C34 S4 118.68(18) . . ?
C35 C34 S4 117.4(2) . . ?
C36 C35 C40 117.9(2) . . ?
C36 C35 C34 121.0(2) . . ?
C40 C35 C34 121.1(3) . . ?
C37 C36 C35 121.8(3) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C38 C37 C36 118.8(3) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
O4 C38 C39 115.7(2) . . ?
O4 C38 C37 124.0(3) . . ?
C39 C38 C37 120.3(2) . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C35 120.8(3) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
O4 C41 C42 107.4(2) . . ?
O4 C41 H41A 110.2 . . ?
C42 C41 H41A 110.2 . . ?
O4 C41 H41B 110.2 . . ?
C42 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
C41 C42 C43 113.6(3) . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
C43 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C42 C43 C44 111.8(3) . . ?
C42 C43 H43A 109.3 . . ?
C44 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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
Ni1 S1 2.1334(9) . ?
Ni1 S3 2.1339(9) . ?
Ni1 S2 2.1368(10) . ?
Ni1 S4 2.1428(9) . ?
S1 C1 1.715(3) . ?
S2 C12 1.725(3) . ?
S3 C23 1.7168(16) . ?
S4 C34 1.726(3) . ?
O1 C8B 1.341(15) . ?
O1 C5 1.370(3) . ?
O1 C8A 1.536(13) . ?
O4 C38 1.368(3) . ?
O4 C41 1.444(4) . ?
C1 C12 1.408(4) . ?
C1 C2 1.486(4) . ?
C2 C3 1.394(4) . ?
C2 C7 1.407(4) . ?
C3 C4 1.400(4) . ?
C3 H3 0.93 . ?
C4 C5 1.397(4) . ?
C4 H4 0.93 . ?
C5 C6 1.393(4) . ?
C6 C7 1.383(4) . ?
C6 H6 0.93 . ?
C7 H7 0.93 . ?
C8A C9A 1.527(17) . ?
C8A H8A1 0.97 . ?
C8A H8A2 0.97 . ?
C9A C10A 1.514(13) . ?
C9A H9A1 0.97 . ?
C9A H9A2 0.97 . ?
C10A C11A 1.547(13) . ?
C10A H10A 0.97 . ?
C10A H10B 0.97 . ?
C11A H11A 0.96 . ?
C11A H11B 0.96 . ?
C11A H11C 0.96 . ?
C8B C9B 1.506(17) . ?
C8B H8B1 0.97 . ?
C8B H8B2 0.97 . ?
C9B C10B 1.499(13) . ?
C9B H9B1 0.97 . ?
C9B H9B2 0.97 . ?
C10B C11B 1.544(16) . ?
C10B H10C 0.97 . ?
C10B H10D 0.97 . ?
C11B H11D 0.96 . ?
C11B H11E 0.96 . ?
C11B H11F 0.96 . ?
C12 C13B 1.498(3) . ?
C12 C13A 1.536(4) . ?
C13A C14A 1.39 . ?
C13A C18A 1.39 . ?
C14A C15A 1.39 . ?
C14A H14A 0.93 . ?
C15A C16A 1.39 . ?
C15A H15A 0.93 . ?
C16A C17A 1.39 . ?
C16A O2A 1.4238 . ?
C17A C18A 1.39 . ?
C17A H17A 0.93 . ?
C18A H18A 0.93 . ?
O2A C19A 1.435 . ?
C19A C20A 1.519 . ?
C19A H19A 0.97 . ?
C19A H19B 0.97 . ?
C20A C21A 1.5314 . ?
C20A H20A 0.97 . ?
C20A H20B 0.97 . ?
C21A C22A 1.5568 . ?
C21A H21A 0.97 . ?
C21A H21B 0.97 . ?
C22A H22A 0.96 . ?
C22A H22B 0.96 . ?
C22A H22C 0.96 . ?
C13B C14B 1.39 . ?
C13B C18B 1.39 . ?
C14B C15B 1.39 . ?
C14B H14B 0.93 . ?
C15B C16B 1.39 . ?
C15B H15B 0.93 . ?
C16B O2B 1.3666 . ?
C16B C17B 1.39 . ?
C17B C18B 1.39 . ?
C17B H17B 0.93 . ?
C18B H18B 0.93 . ?
O2B C19B 1.4459 . ?
C19B C20B 1.5304 . ?
C19B H19C 0.97 . ?
C19B H19D 0.97 . ?
C20B C21B 1.5489 . ?
C20B H20C 0.97 . ?
C20B H20D 0.97 . ?
C21B C22B 1.5317 . ?
C21B H21C 0.97 . ?
C21B H21D 0.97 . ?
C22B H22D 0.96 . ?
C22B H22E 0.96 . ?
C22B H22F 0.96 . ?
C23 C34 1.406(3) . ?
C23 C24 1.488 . ?
C24 C29 1.399(4) . ?
C24 C25 1.4072 . ?
C25 C26 1.386(3) . ?
C25 H25 0.93 . ?
C26 C27 1.391(4) . ?
C26 H26 0.93 . ?
C27 O3 1.379(3) . ?
C27 C28 1.399(4) . ?
C28 C29 1.377(4) . ?
C28 H28 0.93 . ?
C29 H29 0.93 . ?
O3 C30A 1.374(6) . ?
O3 C30B 1.447(7) . ?
C30A C31A 1.524(8) . ?
C30A H30A 0.97 . ?
C30A H30B 0.97 . ?
C31A C32A 1.588(7) . ?
C31A H31A 0.97 . ?
C31A H31B 0.97 . ?
C32A C33A 1.542(5) . ?
C32A H32A 0.97 . ?
C32A H32B 0.97 . ?
C33A H33A 0.96 . ?
C33A H33B 0.96 . ?
C33A H33C 0.96 . ?
C30B C31B 1.515(9) . ?
C30B H30C 0.97 . ?
C30B H30D 0.97 . ?
C31B H31C 0.97 . ?
C31B H31D 0.97 . ?
C34 C35 1.485(4) . ?
C35 C36 1.402(4) . ?
C35 C40 1.410(4) . ?
C36 C37 1.399(4) . ?
C36 H36 0.93 . ?
C37 C38 1.396(4) . ?
C37 H37 0.93 . ?
C38 C39 1.396(4) . ?
C39 C40 1.382(4) . ?
C39 H39 0.93 . ?
C40 H40 0.93 . ?
C41 C42 1.514(4) . ?
C41 H41A 0.97 . ?
C41 H41B 0.97 . ?
C42 C43 1.531(5) . ?
C42 H42A 0.97 . ?
C42 H42B 0.97 . ?
C43 C44 1.531(4) . ?
C43 H43A 0.97 . ?
C43 H43B 0.97 . ?
C44 H44A 0.96 . ?
C44 H44B 0.96 . ?
C44 H44C 0.96 . ?
