#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:32:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180477 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/46/7214600.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_7214600
loop_
_publ_author_name
'Singh, Santosh K.'
'Drew, Michael G. B.'
'Singh, Nanhai'
_publ_section_title
;
 Self assembly of homoleptic Ni(ii) dithiocarbamates and dithiocarbimates
 via Ni⋯H--C anagostic and C--H⋯π (chelate) interactions
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10255
_journal_paper_doi               10.1039/c3ce41358f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C62 H112 Cl2 N4 Ni O4 S6'
_chemical_formula_weight         1299.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 97.142(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.7634(14)
_cell_length_b                   9.4746(9)
_cell_length_c                   24.016(4)
_cell_measurement_reflns_used    18648
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.51
_cell_volume                     3559.0(8)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_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  0.0929
_diffrn_reflns_av_sigmaI/netI    0.1764
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18648
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         9356
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1854
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
_refine_ls_weighting_details
w=1/[σ²(Fo²)+(0.0705P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1999
_reflns_number_gt                4360
_reflns_number_total             9356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41358f.txt
_cod_data_source_block           1
_cod_original_cell_volume        3559.0(7)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7214600
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, -z-1/2'
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 0.0000 0.0000 0.0000 0.0281(2) Uani 1 2 d S . .
N14 N 0.0881(2) -0.1568(4) 0.15207(17) 0.0296(9) Uani 1 1 d . . .
S11 S 0.07735(7) -0.17401(12) 0.04039(6) 0.0356(3) Uani 1 1 d . . .
S13 S -0.00960(7) 0.04286(11) 0.08863(5) 0.0322(3) Uani 1 1 d . . .
S15 S 0.06949(6) -0.08333(11) 0.21068(5) 0.0307(3) Uani 1 1 d . . .
C12 C 0.0565(2) -0.1017(4) 0.1036(2) 0.0290(11) Uani 1 1 d . . .
O17 O 0.09705(19) 0.0617(3) 0.21543(15) 0.0402(9) Uani 1 1 d . . .
O16 O 0.10541(18) -0.1778(3) 0.25445(14) 0.0373(8) Uani 1 1 d . . .
C18 C -0.0426(3) -0.0857(5) 0.21122(19) 0.0293(10) Uani 1 1 d . . .
C19 C -0.0869(3) 0.0386(5) 0.2185(2) 0.0394(13) Uani 1 1 d . . .
H19 H -0.0573 0.1233 0.2242 0.047 Uiso 1 1 calc R . .
C20 C -0.1748(3) 0.0365(5) 0.2172(2) 0.0416(13) Uani 1 1 d . . .
H20 H -0.2049 0.1193 0.2217 0.050 Uiso 1 1 calc R . .
C21 C -0.2170(3) -0.0902(6) 0.2091(2) 0.0418(13) Uani 1 1 d . . .
C22 C -0.1738(3) -0.2139(6) 0.2019(2) 0.0441(13) Uani 1 1 d . . .
H22 H -0.2036 -0.2986 0.1964 0.053 Uiso 1 1 calc R . .
C23 C -0.0868(3) -0.2117(5) 0.2030(2) 0.0376(12) Uani 1 1 d . . .
H23 H -0.0573 -0.2949 0.1982 0.045 Uiso 1 1 calc R . .
Cl24 Cl -0.32773(8) -0.09228(19) 0.20620(7) 0.0673(5) Uani 1 1 d . . .
N1 N 0.1733(2) 0.4321(3) 0.12752(17) 0.0270(9) Uani 1 1 d . B .
C41 C 0.0832(2) 0.4897(4) 0.1128(2) 0.0307(10) Uani 1 1 d . . .
H41A H 0.0819 0.5854 0.1270 0.037 Uiso 1 1 calc R . .
H41B H 0.0711 0.4946 0.0722 0.037 Uiso 1 1 calc R . .
C42 C 0.0124(2) 0.4070(4) 0.1347(2) 0.0334(11) Uani 1 1 d . . .
H42A H 0.0122 0.4260 0.1744 0.040 Uiso 1 1 calc R . .
H42B H 0.0217 0.3067 0.1301 0.040 Uiso 1 1 calc R . .
C43 C -0.0735(3) 0.4499(5) 0.1023(2) 0.0374(12) Uani 1 1 d . . .
H43A H -0.0761 0.4176 0.0638 0.045 Uiso 1 1 calc R . .
H43B H -0.0781 0.5520 0.1018 0.045 Uiso 1 1 calc R . .
C44 C -0.1487(3) 0.3875(5) 0.1288(2) 0.0411(13) Uani 1 1 d . . .
H44A H -0.1427 0.2856 0.1302 0.049 Uiso 1 1 calc R . .
H44B H -0.1460 0.4214 0.1671 0.049 Uiso 1 1 calc R . .
C45 C -0.2356(3) 0.4239(6) 0.0976(2) 0.0495(14) Uani 1 1 d . . .
H45A H -0.2405 0.3833 0.0603 0.059 Uiso 1 1 calc R . .
H45B H -0.2405 0.5255 0.0937 0.059 Uiso 1 1 calc R . .
C46 C -0.3084(3) 0.3690(6) 0.1281(2) 0.0602(17) Uani 1 1 d . . .
H46A H -0.3021 0.2691 0.1338 0.090 Uiso 1 1 calc R . .
H46B H -0.3621 0.3881 0.1059 0.090 Uiso 1 1 calc R . .
H46C H -0.3068 0.4153 0.1638 0.090 Uiso 1 1 calc R . .
C51 C 0.2339(2) 0.5490(4) 0.1150(2) 0.0324(11) Uani 1 1 d . . .
H51A H 0.2190 0.5785 0.0764 0.039 Uiso 1 1 calc R . .
H51B H 0.2251 0.6292 0.1387 0.039 Uiso 1 1 calc R . .
C52 C 0.3275(3) 0.5103(5) 0.1237(2) 0.0420(13) Uani 1 1 d . . .
H52A H 0.3358 0.4209 0.1055 0.050 Uiso 1 1 calc R . .
H52B H 0.3461 0.4993 0.1635 0.050 Uiso 1 1 calc R . .
C53 C 0.3810(3) 0.6231(5) 0.1000(2) 0.0433(13) Uani 1 1 d . . .
H53A H 0.3669 0.7141 0.1149 0.052 Uiso 1 1 calc R . .
H53B H 0.3663 0.6264 0.0596 0.052 Uiso 1 1 calc R . .
C54 C 0.4766(3) 0.5986(7) 0.1133(3) 0.0621(18) Uani 1 1 d . . .
H54A H 0.4895 0.5038 0.1017 0.075 Uiso 1 1 calc R . .
H54B H 0.4919 0.6042 0.1537 0.075 Uiso 1 1 calc R . .
C55 C 0.5328(4) 0.7046(7) 0.0849(3) 0.078(2) Uani 1 1 d . . .
H55A H 0.5099 0.7990 0.0878 0.094 Uiso 1 1 calc R . .
H55B H 0.5902 0.7035 0.1047 0.094 Uiso 1 1 calc R . .
C56 C 0.5366(5) 0.6714(9) 0.0245(4) 0.117(3) Uani 1 1 d . . .
H56A H 0.5583 0.5775 0.0212 0.175 Uiso 1 1 calc R . .
H56B H 0.5737 0.7375 0.0092 0.175 Uiso 1 1 calc R . .
H56C H 0.4803 0.6778 0.0042 0.175 Uiso 1 1 calc R . .
C61 C 0.1890(3) 0.3844(4) 0.1882(2) 0.0335(11) Uani 1 1 d . . .
H61A H 0.1509 0.3062 0.1931 0.040 Uiso 1 1 calc R . .
H61B H 0.2471 0.3490 0.1955 0.040 Uiso 1 1 calc R . .
C62 C 0.1769(3) 0.4951(5) 0.2319(2) 0.0346(11) Uani 1 1 d . . .
H62A H 0.1233 0.5444 0.2216 0.042 Uiso 1 1 calc R . .
H62B H 0.2230 0.5635 0.2339 0.042 Uiso 1 1 calc R . .
C63 C 0.1763(3) 0.4230(6) 0.2894(2) 0.0460(14) Uani 1 1 d . . .
H63A H 0.1406 0.3395 0.2847 0.055 Uiso 1 1 calc R . .
H63B H 0.2340 0.3928 0.3031 0.055 Uiso 1 1 calc R . .
C64 C 0.1440(3) 0.5182(5) 0.3326(2) 0.0431(13) Uani 1 1 d . . .
H64A H 0.1693 0.6110 0.3301 0.052 Uiso 1 1 calc R . .
H64B H 0.1628 0.4810 0.3697 0.052 Uiso 1 1 calc R . .
C65 C 0.0478(3) 0.5335(5) 0.3259(2) 0.0439(13) Uani 1 1 d . . .
H65A H 0.0224 0.4414 0.3299 0.053 Uiso 1 1 calc R . .
H65B H 0.0286 0.5671 0.2883 0.053 Uiso 1 1 calc R . .
C66 C 0.0164(4) 0.6338(6) 0.3679(3) 0.071(2) Uani 1 1 d . . .
H66A H 0.0332 0.5993 0.4052 0.106 Uiso 1 1 calc R . .
H66B H -0.0448 0.6402 0.3612 0.106 Uiso 1 1 calc R . .
H66C H 0.0408 0.7255 0.3639 0.106 Uiso 1 1 calc R . .
C71 C 0.1851(3) 0.3005(5) 0.0935(2) 0.0453(14) Uani 1 1 d D . .
H71A H 0.2383 0.2562 0.1091 0.054 Uiso 1 1 calc R A 1
H71B H 0.1393 0.2355 0.0990 0.054 Uiso 1 1 calc R A 1
C72A C 0.1870(4) 0.3163(7) 0.0309(2) 0.074(2) Uani 0.433(10) 1 d PD B 1
H72A H 0.1418 0.3834 0.0193 0.089 Uiso 0.433(10) 1 calc PR B 1
H72B H 0.2400 0.3662 0.0279 0.089 Uiso 0.433(10) 1 calc PR B 1
C73A C 0.1810(6) 0.2126(10) -0.0152(4) 0.044(4) Uiso 0.433(10) 1 d PD B 1
H73A H 0.1858 0.2585 -0.0508 0.052 Uiso 0.433(10) 1 calc PR B 1
H73B H 0.1273 0.1617 -0.0180 0.052 Uiso 0.433(10) 1 calc PR B 1
C74A C 0.2562(7) 0.1137(11) 0.0010(5) 0.052(4) Uiso 0.433(10) 1 d PD B 1
H74A H 0.2494 0.0668 0.0361 0.063 Uiso 0.433(10) 1 calc PR B 1
H74B H 0.3090 0.1675 0.0063 0.063 Uiso 0.433(10) 1 calc PR B 1
C75A C 0.2608(4) -0.0039(6) -0.0484(3) 0.084(2) Uani 0.433(10) 1 d PD B 1
H75A H 0.2138 -0.0705 -0.0507 0.101 Uiso 0.433(10) 1 calc PR B 1
H75B H 0.2640 0.0387 -0.0848 0.101 Uiso 0.433(10) 1 calc PR B 1
C76A C 0.3444(4) -0.0686(7) -0.0237(3) 0.086(2) Uani 0.433(10) 1 d PD B 1
H76A H 0.3359 -0.1227 0.0089 0.103 Uiso 0.433(10) 1 calc PR B 1
H76B H 0.3853 0.0049 -0.0134 0.103 Uiso 0.433(10) 1 calc PR B 1
H76C H 0.3654 -0.1291 -0.0510 0.103 Uiso 0.433(10) 1 calc PR B 1
C72B C 0.1870(4) 0.3163(7) 0.0309(2) 0.074(2) Uani 0.567(10) 1 d PD B 2
H72C H 0.2255 0.3908 0.0221 0.089 Uiso 0.567(10) 1 calc PR B 2
H72D H 0.1306 0.3324 0.0109 0.089 Uiso 0.567(10) 1 calc PR B 2
C73B C 0.2237(5) 0.1599(8) 0.0186(3) 0.037(2) Uiso 0.567(10) 1 d PD B 2
H73C H 0.2807 0.1488 0.0385 0.044 Uiso 0.567(10) 1 calc PR B 2
H73D H 0.1872 0.0884 0.0321 0.044 Uiso 0.567(10) 1 calc PR B 2
C74B C 0.2263(6) 0.1406(8) -0.0445(4) 0.048(3) Uiso 0.567(10) 1 d PD B 2
H74C H 0.1695 0.1483 -0.0652 0.058 Uiso 0.567(10) 1 calc PR B 2
H74D H 0.2634 0.2098 -0.0588 0.058 Uiso 0.567(10) 1 calc PR B 2
C75B C 0.2608(4) -0.0039(6) -0.0484(3) 0.084(2) Uani 0.567(10) 1 d PD B 2
H75C H 0.2581 -0.0213 -0.0884 0.101 Uiso 0.567(10) 1 calc PR B 2
H75D H 0.2176 -0.0644 -0.0355 0.101 Uiso 0.567(10) 1 calc PR B 2
C76B C 0.3444(4) -0.0686(7) -0.0237(3) 0.086(2) Uani 0.567(10) 1 d PD B 2
H76D H 0.3908 -0.0098 -0.0322 0.103 Uiso 0.567(10) 1 calc PR B 2
H76E H 0.3500 -0.1606 -0.0396 0.103 Uiso 0.567(10) 1 calc PR B 2
H76F H 0.3457 -0.0764 0.0162 0.103 Uiso 0.567(10) 1 calc PR B 2
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
S13 NI1 S13 180.0 . 3
S13 NI1 S11 100.82(4) . 3
S13 NI1 S11 79.18(4) 3 3
S13 NI1 S11 79.18(4) . .
S13 NI1 S11 100.82(4) 3 .
S11 NI1 S11 180.0 3 .
C12 N14 S15 120.3(3) . .
C12 S11 NI1 86.27(15) . .
C12 S13 NI1 86.75(17) . .
O17 S15 O16 116.6(2) . .
O17 S15 N14 112.99(19) . .
O16 S15 N14 105.53(19) . .
O17 S15 C18 107.63(19) . .
O16 S15 C18 106.8(2) . .
N14 S15 C18 106.78(19) . .
N14 C12 S13 130.6(4) . .
N14 C12 S11 121.7(3) . .
S13 C12 S11 107.7(3) . .
C23 C18 C19 119.8(4) . .
C23 C18 S15 119.7(3) . .
C19 C18 S15 120.5(3) . .
C20 C19 C18 120.1(4) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C21 C20 C19 118.8(4) . .
C21 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
C20 C21 C22 121.5(4) . .
C20 C21 Cl24 118.8(4) . .
C22 C21 Cl24 119.7(4) . .
C23 C22 C21 119.6(5) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C22 C23 C18 120.1(4) . .
C22 C23 H23 120.0 . .
C18 C23 H23 120.0 . .
C51 N1 C71 111.8(3) . .
C51 N1 C61 112.1(3) . .
C71 N1 C61 104.9(3) . .
C51 N1 C41 106.5(3) . .
C71 N1 C41 110.1(3) . .
C61 N1 C41 111.5(3) . .
C42 C41 N1 116.2(4) . .
C42 C41 H41A 108.2 . .
N1 C41 H41A 108.2 . .
C42 C41 H41B 108.2 . .
N1 C41 H41B 108.2 . .
H41A C41 H41B 107.4 . .
C41 C42 C43 109.3(4) . .
C41 C42 H42A 109.8 . .
C43 C42 H42A 109.8 . .
C41 C42 H42B 109.8 . .
C43 C42 H42B 109.8 . .
H42A C42 H42B 108.3 . .
C42 C43 C44 111.6(4) . .
C42 C43 H43A 109.3 . .
C44 C43 H43A 109.3 . .
C42 C43 H43B 109.3 . .
C44 C43 H43B 109.3 . .
H43A C43 H43B 108.0 . .
C45 C44 C43 113.9(4) . .
C45 C44 H44A 108.8 . .
C43 C44 H44A 108.8 . .
C45 C44 H44B 108.8 . .
C43 C44 H44B 108.8 . .
H44A C44 H44B 107.7 . .
C44 C45 C46 111.9(5) . .
C44 C45 H45A 109.2 . .
C46 C45 H45A 109.2 . .
C44 C45 H45B 109.2 . .
C46 C45 H45B 109.2 . .
H45A C45 H45B 107.9 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C52 C51 N1 115.1(3) . .
C52 C51 H51A 108.5 . .
N1 C51 H51A 108.5 . .
C52 C51 H51B 108.5 . .
N1 C51 H51B 108.5 . .
H51A C51 H51B 107.5 . .
C51 C52 C53 110.9(4) . .
C51 C52 H52A 109.5 . .
C53 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
C53 C52 H52B 109.5 . .
H52A C52 H52B 108.0 . .
C52 C53 C54 113.4(4) . .
C52 C53 H53A 108.9 . .
C54 C53 H53A 108.9 . .
C52 C53 H53B 108.9 . .
C54 C53 H53B 108.9 . .
H53A C53 H53B 107.7 . .
C53 C54 C55 114.4(5) . .
C53 C54 H54A 108.7 . .
C55 C54 H54A 108.7 . .
C53 C54 H54B 108.7 . .
C55 C54 H54B 108.7 . .
H54A C54 H54B 107.6 . .
C56 C55 C54 112.7(5) . .
C56 C55 H55A 109.1 . .
C54 C55 H55A 109.1 . .
C56 C55 H55B 109.1 . .
C54 C55 H55B 109.1 . .
H55A C55 H55B 107.8 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C62 C61 N1 116.1(4) . .
C62 C61 H61A 108.3 . .
N1 C61 H61A 108.3 . .
C62 C61 H61B 108.3 . .
N1 C61 H61B 108.3 . .
H61A C61 H61B 107.4 . .
C61 C62 C63 109.2(4) . .
C61 C62 H62A 109.8 . .
C63 C62 H62A 109.8 . .
C61 C62 H62B 109.8 . .
C63 C62 H62B 109.8 . .
H62A C62 H62B 108.3 . .
C64 C63 C62 113.0(4) . .
C64 C63 H63A 109.0 . .
C62 C63 H63A 109.0 . .
C64 C63 H63B 109.0 . .
C62 C63 H63B 109.0 . .
H63A C63 H63B 107.8 . .
C63 C64 C65 113.8(4) . .
C63 C64 H64A 108.8 . .
C65 C64 H64A 108.8 . .
C63 C64 H64B 108.8 . .
C65 C64 H64B 108.8 . .
H64A C64 H64B 107.7 . .
C64 C65 C66 113.3(5) . .
C64 C65 H65A 108.9 . .
C66 C65 H65A 108.9 . .
C64 C65 H65B 108.9 . .
C66 C65 H65B 108.9 . .
H65A C65 H65B 107.7 . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C72B C71 C72A 0.0(5) . .
C72B C71 N1 118.2(4) . .
C72A C71 N1 118.2(4) . .
C72B C71 H71A 107.8 . .
C72A C71 H71A 107.8 . .
N1 C71 H71A 107.8 . .
C72B C71 H71B 107.8 . .
C72A C71 H71B 107.8 . .
N1 C71 H71B 107.8 . .
H71A C71 H71B 107.1 . .
C73A C72A C71 132.2(7) . .
C73A C72A H72A 104.2 . .
C71 C72A H72A 104.2 . .
C73A C72A H72B 104.2 . .
C71 C72A H72B 104.2 . .
H72A C72A H72B 105.5 . .
C72A C73A C74A 104.0(7) . .
C72A C73A H73A 111.0 . .
C74A C73A H73A 111.0 . .
C72A C73A H73B 111.0 . .
C74A C73A H73B 111.0 . .
H73A C73A H73B 109.0 . .
C73A C74A C75A 109.7(7) . .
C73A C74A H74A 109.7 . .
C75A C74A H74A 109.7 . .
C73A C74A H74B 109.7 . .
C75A C74A H74B 109.7 . .
H74A C74A H74B 108.2 . .
C76A C75A C74A 96.2(6) . .
C76A C75A H75A 112.5 . .
C74A C75A H75A 112.5 . .
C76A C75A H75B 112.5 . .
C74A C75A H75B 112.5 . .
H75A C75A H75B 110.0 . .
C71 C72B C73B 98.1(5) . .
C71 C72B H72C 112.1 . .
C73B C72B H72C 112.1 . .
C71 C72B H72D 112.1 . .
C73B C72B H72D 112.1 . .
H72C C72B H72D 109.8 . .
C74B C73B C72B 110.0(6) . .
C74B C73B H73C 109.7 . .
C72B C73B H73C 109.7 . .
C74B C73B H73D 109.7 . .
C72B C73B H73D 109.7 . .
H73C C73B H73D 108.2 . .
C75B C74B C73B 103.2(6) . .
C75B C74B H74C 111.1 . .
C73B C74B H74C 111.1 . .
C75B C74B H74D 111.1 . .
C73B C74B H74D 111.1 . .
H74C C74B H74D 109.1 . .
C74B C75B C76B 131.5(7) . .
C74B C75B H75C 104.4 . .
C76B C75B H75C 104.4 . .
C74B C75B H75D 104.4 . .
C76B C75B H75D 104.4 . .
H75C C75B H75D 105.6 . .
C75B C76B H76D 109.5 . .
C75B C76B H76E 109.5 . .
H76D C76B H76E 109.5 . .
C75B C76B H76F 109.5 . .
H76D C76B H76F 109.5 . .
H76E C76B H76F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
NI1 S13 2.1904(13) .
NI1 S13 2.1905(13) 3
NI1 S11 2.2027(11) 3
NI1 S11 2.2027(11) .
N14 C12 1.315(6) .
N14 S15 1.629(4) .
S11 C12 1.735(5) .
S13 C12 1.731(4) .
S15 O17 1.441(3) .
S15 O16 1.442(3) .
S15 C18 1.769(4) .
C18 C23 1.384(6) .
C18 C19 1.391(6) .
C19 C20 1.383(6) .
C19 H19 0.9300 .
C20 C21 1.375(7) .
C20 H20 0.9300 .
C21 C22 1.378(7) .
C21 Cl24 1.737(5) .
C22 C23 1.369(6) .
C22 H22 0.9300 .
C23 H23 0.9300 .
N1 C51 1.516(5) .
N1 C71 1.516(5) .
N1 C61 1.517(6) .
N1 C41 1.521(5) .
C41 C42 1.511(6) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.530(6) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.531(6) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.517(6) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.527(6) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C51 C52 1.510(6) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.516(6) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.519(7) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C55 1.553(7) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C56 1.492(10) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C61 C62 1.511(6) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C63 1.542(7) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 C64 1.511(7) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 C65 1.511(6) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 C66 1.514(7) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C71 C72B 1.514(5) .
C71 C72A 1.514(5) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72A C73A 1.475(8) .
C72A H72A 0.9700 .
C72A H72B 0.9700 .
C73A C74A 1.523(9) .
C73A H73A 0.9700 .
C73A H73B 0.9700 .
C74A C75A 1.636(8) .
C74A H74A 0.9700 .
C74A H74B 0.9700 .
C75A C76A 1.506(6) .
C75A H75A 0.9700 .
C75A H75B 0.9700 .
C76A H76A 0.9600 .
C76A H76B 0.9600 .
C76A H76C 0.9600 .
C72B C73B 1.631(7) .
C72B H72C 0.9700 .
C72B H72D 0.9700 .
C73B C74B 1.532(8) .
C73B H73C 0.9700 .
C73B H73D 0.9700 .
C74B C75B 1.480(7) .
C74B H74C 0.9700 .
C74B H74D 0.9700 .
C75B C76B 1.506(6) .
C75B H75C 0.9700 .
C75B H75D 0.9700 .
C76B H76D 0.9600 .
C76B H76E 0.9600 .
C76B H76F 0.9600 .
