#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/51/7005111.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_7005111
loop_
_publ_author_name
'Baudron, Stéphane A'
'Hosseini, Mir Wais'
'Kyritsakas, Nathalie'
'Kurmoo, Mohamedally'
_publ_section_title
;
 A stepwise approach to the formation of heterometallic discrete
 complexes and infinite architectures.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1129
_journal_page_last               1139
_journal_paper_doi               10.1039/b616841h
_journal_year                    2007
_chemical_formula_moiety         'C24 H12 N4 Ni S4, 2(C8 H20 N)'
_chemical_formula_sum            'C40 H52 N6 Ni S4'
_chemical_formula_weight         803.83
_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                108.838(2)
_cell_angle_beta                 103.726(2)
_cell_angle_gamma                103.735(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9471(4)
_cell_length_b                   14.3923(5)
_cell_length_c                   14.6576(9)
_cell_measurement_reflns_used    3588
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.81
_cell_measurement_theta_min      2.59
_cell_volume                     1995.54(17)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23465
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.9574
_exptl_absorpt_correction_T_min  0.8268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rod
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         9118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0458
_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)+(0.0645P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                5910
_reflns_number_total             9118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616841h.txt
_cod_data_source_block           e319a
_cod_original_cell_volume        1995.54(16)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005111
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 0.5000 0.0000 0.5000 0.02623(16) Uani 1 2 d S . .
S1 S 0.50150(8) -0.13694(6) 0.37674(6) 0.0270(2) Uani 1 1 d . . .
S2 S 0.68683(9) -0.01725(6) 0.57444(7) 0.0327(2) Uani 1 1 d . . .
N1 N 0.7034(3) -0.4753(2) 0.3607(2) 0.0298(6) Uani 1 1 d . . .
N2 N 0.9041(3) -0.3350(2) 0.5747(2) 0.0279(6) Uani 1 1 d . . .
C1 C 0.6401(3) -0.1337(2) 0.4676(3) 0.0253(7) Uani 1 1 d . . .
C2 C 0.6955(3) -0.2107(2) 0.4618(2) 0.0226(7) Uani 1 1 d . . .
C3 C 0.6489(3) -0.3156(2) 0.3812(2) 0.0228(7) Uani 1 1 d . . .
C4 C 0.5512(3) -0.3652(2) 0.2828(2) 0.0267(7) Uani 1 1 d . . .
H4 H 0.5006 -0.3302 0.2565 0.032 Uiso 1 1 calc R . .
C5 C 0.5335(3) -0.4685(3) 0.2265(3) 0.0313(8) Uani 1 1 d . . .
H5 H 0.4702 -0.5037 0.1609 0.038 Uiso 1 1 calc R . .
C6 C 0.6087(4) -0.5200(3) 0.2667(3) 0.0331(8) Uani 1 1 d . . .
H6 H 0.5931 -0.5894 0.2266 0.040 Uiso 1 1 calc R . .
C7 C 0.7194(3) -0.3754(2) 0.4142(2) 0.0216(7) Uani 1 1 d . . .
C8 C 0.8052(3) -0.2079(2) 0.5433(2) 0.0220(7) Uani 1 1 d . . .
C9 C 0.8963(3) -0.1290(3) 0.6356(3) 0.0289(7) Uani 1 1 d . . .
H9 H 0.8950 -0.0611 0.6559 0.035 Uiso 1 1 calc R . .
C10 C 0.9883(3) -0.1548(3) 0.6958(3) 0.0318(8) Uani 1 1 d . . .
H10 H 1.0507 -0.1037 0.7576 0.038 Uiso 1 1 calc R . .
C11 C 0.9881(3) -0.2568(3) 0.6647(3) 0.0315(8) Uani 1 1 d . . .
H11 H 1.0494 -0.2721 0.7082 0.038 Uiso 1 1 calc R . .
C12 C 0.8174(3) -0.3080(2) 0.5168(2) 0.0231(7) Uani 1 1 d . . .
Ni2 Ni 0.0000 0.5000 0.0000 0.02325(15) Uani 1 2 d S . .
S3 S -0.09928(8) 0.58485(6) 0.09582(6) 0.0265(2) Uani 1 1 d . . .
S4 S -0.13853(9) 0.53055(6) -0.11200(6) 0.0283(2) Uani 1 1 d . . .
N3 N -0.3020(3) 0.92180(19) 0.1101(2) 0.0268(6) Uani 1 1 d . . .
N4 N -0.3268(3) 0.8674(2) -0.1148(2) 0.0272(6) Uani 1 1 d . . .
C13 C -0.1676(3) 0.6131(2) -0.0084(2) 0.0227(7) Uani 1 1 d . . .
C14 C -0.2201(3) 0.6909(2) -0.0080(2) 0.0213(7) Uani 1 1 d . . .
C15 C -0.2346(3) 0.7666(2) 0.0793(2) 0.0224(7) Uani 1 1 d . . .
C16 C -0.2173(3) 0.7773(2) 0.1803(2) 0.0278(7) Uani 1 1 d . . .
H16 H -0.1901 0.7304 0.2041 0.033 Uiso 1 1 calc R . .
C17 C -0.2421(3) 0.8604(3) 0.2436(3) 0.0319(8) Uani 1 1 d . . .
H17 H -0.2305 0.8703 0.3114 0.038 Uiso 1 1 calc R . .
C18 C -0.2842(3) 0.9287(3) 0.2062(3) 0.0315(8) Uani 1 1 d . . .
H18 H -0.3011 0.9829 0.2506 0.038 Uiso 1 1 calc R . .
C19 C -0.2773(3) 0.8415(2) 0.0497(2) 0.0222(7) Uani 1 1 d . . .
C20 C -0.2596(3) 0.7220(2) -0.0939(2) 0.0214(7) Uani 1 1 d . . .
C21 C -0.2682(3) 0.6825(2) -0.1961(2) 0.0258(7) Uani 1 1 d . . .
H21 H -0.2510 0.6211 -0.2244 0.031 Uiso 1 1 calc R . .
C22 C -0.3030(3) 0.7370(3) -0.2547(3) 0.0300(8) Uani 1 1 d . . .
H22 H -0.3085 0.7128 -0.3231 0.036 Uiso 1 1 calc R . .
C23 C -0.3294(3) 0.8274(3) -0.2115(3) 0.0310(8) Uani 1 1 d . . .
H23 H -0.3505 0.8628 -0.2526 0.037 Uiso 1 1 calc R . .
C24 C -0.2922(3) 0.8140(2) -0.0584(2) 0.0229(7) Uani 1 1 d . . .
N5 N 0.1991(3) 0.6574(2) 0.4435(2) 0.0259(6) Uani 1 1 d . . .
C25 C 0.2579(3) 0.7187(3) 0.5596(2) 0.0309(8) Uani 1 1 d . . .
H25A H 0.1886 0.7386 0.5833 0.037 Uiso 1 1 calc R . .
H25B H 0.2828 0.6729 0.5908 0.037 Uiso 1 1 calc R . .
C26 C 0.3782(4) 0.8159(3) 0.5974(3) 0.0455(10) Uani 1 1 d . . .
H26A H 0.4078 0.8491 0.6709 0.068 Uiso 1 1 calc R . .
H26B H 0.3545 0.8632 0.5688 0.068 Uiso 1 1 calc R . .
H26C H 0.4489 0.7974 0.5766 0.068 Uiso 1 1 calc R . .
C27 C 0.3029(3) 0.6203(3) 0.4023(3) 0.0285(7) Uani 1 1 d . . .
H27A H 0.2606 0.5782 0.3292 0.034 Uiso 1 1 calc R . .
H27B H 0.3739 0.6811 0.4112 0.034 Uiso 1 1 calc R . .
C28 C 0.3652(4) 0.5573(3) 0.4517(3) 0.0366(9) Uani 1 1 d . . .
H28A H 0.4285 0.5377 0.4209 0.055 Uiso 1 1 calc R . .
H28B H 0.2966 0.4956 0.4417 0.055 Uiso 1 1 calc R . .
H28C H 0.4102 0.5987 0.5238 0.055 Uiso 1 1 calc R . .
C29 C 0.0782(3) 0.5662(2) 0.4242(3) 0.0293(8) Uani 1 1 d . . .
H29A H 0.1091 0.5231 0.4567 0.035 Uiso 1 1 calc R . .
H29B H 0.0205 0.5937 0.4578 0.035 Uiso 1 1 calc R . .
C30 C -0.0048(4) 0.4969(3) 0.3130(3) 0.0391(9) Uani 1 1 d . . .
H30A H -0.0779 0.4421 0.3095 0.059 Uiso 1 1 calc R . .
H30B H 0.0501 0.4670 0.2788 0.059 Uiso 1 1 calc R . .
H30C H -0.0391 0.5378 0.2801 0.059 Uiso 1 1 calc R . .
C31 C 0.1608(3) 0.7258(3) 0.3890(3) 0.0284(8) Uani 1 1 d . . .
H31A H 0.2408 0.7835 0.4053 0.034 Uiso 1 1 calc R . .
H31B H 0.1290 0.6850 0.3156 0.034 Uiso 1 1 calc R . .
C32 C 0.0552(4) 0.7701(3) 0.4153(3) 0.0428(10) Uani 1 1 d . . .
H32A H 0.0379 0.8118 0.3775 0.064 Uiso 1 1 calc R . .
H32B H 0.0865 0.8127 0.4875 0.064 Uiso 1 1 calc R . .
H32C H -0.0257 0.7139 0.3977 0.064 Uiso 1 1 calc R . .
N6 N 0.2534(3) 0.81241(19) 0.0135(2) 0.0267(6) Uani 1 1 d . . .
C33 C 0.2583(3) 0.7023(2) -0.0144(3) 0.0343(8) Uani 1 1 d . . .
H33A H 0.1919 0.6634 0.0055 0.041 Uiso 1 1 calc R . .
H33B H 0.2327 0.6687 -0.0884 0.041 Uiso 1 1 calc R . .
C34 C 0.3913(4) 0.6942(3) 0.0331(3) 0.0540(12) Uani 1 1 d . . .
H34A H 0.3842 0.6221 0.0107 0.081 Uiso 1 1 calc R . .
H34B H 0.4167 0.7249 0.1065 0.081 Uiso 1 1 calc R . .
H34C H 0.4578 0.7307 0.0125 0.081 Uiso 1 1 calc R . .
C35 C 0.2862(4) 0.8674(3) 0.1283(3) 0.0390(9) Uani 1 1 d . . .
H35A H 0.3766 0.8731 0.1630 0.047 Uiso 1 1 calc R . .
H35B H 0.2842 0.9377 0.1436 0.047 Uiso 1 1 calc R . .
C36 C 0.1929(4) 0.8138(3) 0.1713(3) 0.0555(12) Uani 1 1 d . . .
H36A H 0.2205 0.8529 0.2440 0.083 Uiso 1 1 calc R . .
H36B H 0.1954 0.7446 0.1580 0.083 Uiso 1 1 calc R . .
H36C H 0.1034 0.8098 0.1393 0.083 Uiso 1 1 calc R . .
C37 C 0.1119(3) 0.7999(2) -0.0450(3) 0.0296(8) Uani 1 1 d . . .
H37A H 0.0500 0.7519 -0.0295 0.036 Uiso 1 1 calc R . .
H37B H 0.0968 0.7680 -0.1178 0.036 Uiso 1 1 calc R . .
C38 C 0.0787(4) 0.8997(3) -0.0230(3) 0.0405(9) Uani 1 1 d . . .
H38A H -0.0123 0.8838 -0.0636 0.061 Uiso 1 1 calc R . .
H38B H 0.1374 0.9474 -0.0400 0.061 Uiso 1 1 calc R . .
H38C H 0.0901 0.9311 0.0484 0.061 Uiso 1 1 calc R . .
C39 C 0.3565(3) 0.8799(2) -0.0136(3) 0.0301(8) Uani 1 1 d . . .
H39A H 0.3494 0.9490 0.0062 0.036 Uiso 1 1 calc R . .
H39B H 0.4450 0.8872 0.0270 0.036 Uiso 1 1 calc R . .
C40 C 0.3447(4) 0.8396(3) -0.1253(3) 0.0402(9) Uani 1 1 d . . .
H40A H 0.4136 0.8871 -0.1348 0.060 Uiso 1 1 calc R . .
H40B H 0.2587 0.8341 -0.1665 0.060 Uiso 1 1 calc R . .
H40C H 0.3544 0.7721 -0.1456 0.060 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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ni1 S2 180.0 . 2_656 ?
S2 Ni1 S1 78.89(3) . . ?
S2 Ni1 S1 101.11(3) 2_656 . ?
S2 Ni1 S1 101.11(3) . 2_656 ?
S2 Ni1 S1 78.89(3) 2_656 2_656 ?
S1 Ni1 S1 180.0 . 2_656 ?
C1 S1 Ni1 86.37(11) . . ?
C1 S2 Ni1 87.03(11) . . ?
C7 N1 C6 114.6(3) . . ?
C12 N2 C11 115.0(3) . . ?
C2 C1 S2 125.7(3) . . ?
C2 C1 S1 127.7(3) . . ?
S2 C1 S1 106.43(16) . . ?
C1 C2 C3 128.3(3) . . ?
C1 C2 C8 125.8(3) . . ?
C3 C2 C8 105.5(2) . . ?
C4 C3 C7 117.1(3) . . ?
C4 C3 C2 133.3(3) . . ?
C7 C3 C2 109.6(3) . . ?
C5 C4 C3 117.1(3) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 H4 121.4 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
N1 C6 C5 123.8(3) . . ?
N1 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
N1 C7 C3 126.5(3) . . ?
N1 C7 C12 125.7(3) . . ?
C3 C7 C12 107.8(3) . . ?
C9 C8 C12 117.2(3) . . ?
C9 C8 C2 133.5(3) . . ?
C12 C8 C2 109.3(3) . . ?
C10 C9 C8 117.9(3) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
N2 C11 C10 123.8(3) . . ?
N2 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
N2 C12 C8 125.7(3) . . ?
N2 C12 C7 126.6(3) . . ?
C8 C12 C7 107.7(3) . . ?
S4 Ni2 S4 180.0 2_565 . ?
S4 Ni2 S3 78.53(3) 2_565 2_565 ?
S4 Ni2 S3 101.47(3) . 2_565 ?
S4 Ni2 S3 101.47(3) 2_565 . ?
S4 Ni2 S3 78.53(3) . . ?
S3 Ni2 S3 180.00(4) 2_565 . ?
C13 S3 Ni2 86.43(10) . . ?
C13 S4 Ni2 87.14(10) . . ?
C19 N3 C18 114.9(3) . . ?
C23 N4 C24 114.9(3) . . ?
C14 C13 S3 127.9(2) . . ?
C14 C13 S4 126.3(2) . . ?
S3 C13 S4 105.46(15) . . ?
C13 C14 C15 127.4(3) . . ?
C13 C14 C20 126.5(3) . . ?
C15 C14 C20 105.8(2) . . ?
C16 C15 C19 117.1(3) . . ?
C16 C15 C14 133.5(3) . . ?
C19 C15 C14 109.4(3) . . ?
C17 C16 C15 117.7(3) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
N3 C18 C17 124.3(3) . . ?
N3 C18 H18 117.9 . . ?
C17 C18 H18 117.9 . . ?
N3 C19 C15 125.7(3) . . ?
N3 C19 C24 126.3(3) . . ?
C15 C19 C24 107.9(3) . . ?
C21 C20 C24 117.0(3) . . ?
C21 C20 C14 134.1(3) . . ?
C24 C20 C14 108.8(3) . . ?
C22 C21 C20 118.1(3) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N4 C23 C22 124.6(3) . . ?
N4 C23 H23 117.7 . . ?
C22 C23 H23 117.7 . . ?
N4 C24 C20 125.3(3) . . ?
N4 C24 C19 126.6(3) . . ?
C20 C24 C19 108.0(3) . . ?
C29 N5 C31 111.8(2) . . ?
C29 N5 C25 105.9(2) . . ?
C31 N5 C25 111.3(2) . . ?
C29 N5 C27 111.7(2) . . ?
C31 N5 C27 105.6(2) . . ?
C25 N5 C27 110.7(3) . . ?
C26 C25 N5 115.5(3) . . ?
C26 C25 H25A 108.4 . . ?
N5 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
N5 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N5 115.6(3) . . ?
C28 C27 H27A 108.4 . . ?
N5 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
N5 C27 H27B 108.4 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N5 116.3(3) . . ?
C30 C29 H29A 108.2 . . ?
N5 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
N5 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N5 115.6(3) . . ?
C32 C31 H31A 108.4 . . ?
N5 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
N5 C31 H31B 108.4 . . ?
H31A C31 H31B 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C37 N6 C35 111.1(3) . . ?
C37 N6 C33 105.8(2) . . ?
C35 N6 C33 110.8(3) . . ?
C37 N6 C39 111.5(2) . . ?
C35 N6 C39 105.9(2) . . ?
C33 N6 C39 111.9(3) . . ?
C34 C33 N6 115.8(3) . . ?
C34 C33 H33A 108.3 . . ?
N6 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
N6 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N6 114.5(3) . . ?
C36 C35 H35A 108.6 . . ?
N6 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
N6 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 C37 C38 115.8(3) . . ?
N6 C37 H37A 108.3 . . ?
C38 C37 H37A 108.3 . . ?
N6 C37 H37B 108.3 . . ?
C38 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N6 115.6(3) . . ?
C40 C39 H39A 108.4 . . ?
N6 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
N6 C39 H39B 108.4 . . ?
H39A C39 H39B 107.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 S2 2.1892(9) . ?
Ni1 S2 2.1892(9) 2_656 ?
Ni1 S1 2.2088(8) . ?
Ni1 S1 2.2088(8) 2_656 ?
S1 C1 1.745(3) . ?
S2 C1 1.744(3) . ?
N1 C7 1.341(4) . ?
N1 C6 1.349(4) . ?
N2 C12 1.333(4) . ?
N2 C11 1.351(4) . ?
C1 C2 1.373(4) . ?
C2 C3 1.460(4) . ?
C2 C8 1.461(4) . ?
C3 C4 1.406(4) . ?
C3 C7 1.406(4) . ?
C4 C5 1.388(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.467(4) . ?
C8 C9 1.394(4) . ?
C8 C12 1.414(4) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
Ni2 S4 2.1885(8) 2_565 ?
Ni2 S4 2.1885(8) . ?
Ni2 S3 2.2118(8) 2_565 ?
Ni2 S3 2.2119(8) . ?
S3 C13 1.749(3) . ?
S4 C13 1.750(3) . ?
N3 C19 1.339(4) . ?
N3 C18 1.342(4) . ?
N4 C23 1.337(4) . ?
N4 C24 1.349(4) . ?
C13 C14 1.374(4) . ?
C14 C15 1.459(4) . ?
C14 C20 1.473(4) . ?
C15 C16 1.397(4) . ?
C15 C19 1.419(4) . ?
C16 C17 1.386(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.461(4) . ?
C20 C21 1.391(4) . ?
C20 C24 1.421(4) . ?
C21 C22 1.385(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.382(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
N5 C29 1.520(4) . ?
N5 C31 1.526(4) . ?
N5 C25 1.527(4) . ?
N5 C27 1.532(4) . ?
C25 C26 1.509(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.515(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.514(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.515(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N6 C37 1.518(4) . ?
N6 C35 1.518(4) . ?
N6 C33 1.521(4) . ?
N6 C39 1.522(4) . ?
C33 C34 1.507(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.510(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.518(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.512(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
