#------------------------------------------------------------------------------
#$Date: 2019-11-22 19:06:38 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231275 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/63/4516376.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_4516376
loop_
_publ_author_name
'Kishore, Ravada'
'Tripuramallu, Bharat Kumar'
'Das, Samar K.'
_publ_section_title
;
 Significant Role of Supramolecular Interactions on Conformational
 Modulation of Flexible Organic Cation Receptors in a
 Metal-Bis(dithiolate) Coordination Complex Matrix
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4459
_journal_paper_doi               10.1021/acs.cgd.5b00750
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C50 H36 N10 Ni O4 S4'
_chemical_formula_sum            'C50 H36 N10 Ni O4 S4'
_chemical_formula_weight         1027.86
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                94.864(7)
_cell_angle_beta                 99.788(6)
_cell_angle_gamma                113.324(6)
_cell_formula_units_Z            1
_cell_length_a                   9.971(4)
_cell_length_b                   11.704(5)
_cell_length_c                   12.074(5)
_cell_measurement_reflns_used    3119
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.28
_cell_volume                     1256.9(9)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12780
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.9531
_exptl_absorpt_correction_T_min  0.8486
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0778P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                3054
_reflns_number_total             4973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00750_si_002.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4516376
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
C1 C 0.6522(4) 0.3198(4) 0.5120(3) 0.0453(9) Uani 1 1 d .
C2 C 0.7224(4) 0.3972(4) 0.4449(3) 0.0491(10) Uani 1 1 d .
C3 C 0.6844(5) 0.2160(4) 0.5380(4) 0.0578(11) Uani 1 1 d .
C4 C 0.8358(5) 0.3820(4) 0.3965(4) 0.0616(12) Uani 1 1 d .
C5 C 0.1630(4) 0.1207(4) 0.4133(3) 0.0541(10) Uani 1 1 d .
H5A H 0.1640 0.1721 0.4811 0.065 Uiso 1 1 calc R
H5B H 0.2245 0.0762 0.4356 0.065 Uiso 1 1 calc R
C6 C 0.0055(4) 0.0276(4) 0.3600(3) 0.0440(9) Uani 1 1 d .
C7 C -0.1125(5) 0.0552(4) 0.3719(4) 0.0564(11) Uani 1 1 d .
H7 H -0.0952 0.1303 0.4169 0.068 Uiso 1 1 calc R
C8 C -0.2558(5) -0.0262(5) 0.3186(4) 0.0651(12) Uani 1 1 d .
H8 H -0.3359 -0.0070 0.3272 0.078 Uiso 1 1 calc R
C9 C -0.2794(4) -0.1348(4) 0.2531(3) 0.0573(11) Uani 1 1 d .
C10 C -0.1653(5) -0.1679(5) 0.2436(4) 0.0788(14) Uani 1 1 d .
H10 H -0.1835 -0.2448 0.2013 0.095 Uiso 1 1 calc R
C11 C -0.0229(5) -0.0851(5) 0.2978(4) 0.0738(13) Uani 1 1 d .
H11 H 0.0565 -0.1064 0.2920 0.089 Uiso 1 1 calc R
C12 C 0.3163(4) 0.1891(4) 0.2631(3) 0.0462(9) Uani 1 1 d .
C13 C 0.3863(5) 0.1088(5) 0.2562(4) 0.0677(13) Uani 1 1 d .
H13 H 0.3745 0.0470 0.3021 0.081 Uiso 1 1 calc R
C14 C 0.4742(6) 0.1254(6) 0.1778(4) 0.0890(17) Uani 1 1 d .
H14 H 0.5229 0.0729 0.1695 0.107 Uiso 1 1 calc R
C15 C 0.4922(6) 0.2190(6) 0.1104(4) 0.0896(17) Uani 1 1 d .
H15 H 0.5530 0.2273 0.0584 0.108 Uiso 1 1 calc R
C16 C 0.4240(5) 0.2984(5) 0.1181(4) 0.0705(13) Uani 1 1 d .
H16 H 0.4368 0.3609 0.0730 0.085 Uiso 1 1 calc R
C17 C 0.3352(4) 0.2815(4) 0.1959(3) 0.0493(10) Uani 1 1 d .
C18 C 0.1906(4) 0.2955(4) 0.3061(3) 0.0481(9) Uani 1 1 d .
H18 H 0.1304 0.3232 0.3415 0.058 Uiso 1 1 calc R
C19 C 0.2321(5) 0.4471(4) 0.1730(4) 0.0615(11) Uani 1 1 d .
H19A H 0.3290 0.5101 0.1683 0.074 Uiso 1 1 calc R
H19B H 0.1891 0.4871 0.2213 0.074 Uiso 1 1 calc R
C20 C 0.1328(5) 0.4012(4) 0.0569(4) 0.0616(12) Uani 1 1 d .
C21 C 0.1769(8) 0.4606(6) -0.0314(5) 0.0997(19) Uani 1 1 d .
H21 H 0.2713 0.5266 -0.0207 0.120 Uiso 1 1 calc R
C22 C 0.0797(14) 0.4213(10) -0.1367(7) 0.162(5) Uani 1 1 d .
H22 H 0.1099 0.4610 -0.1974 0.194 Uiso 1 1 calc R
C23 C -0.0564(15) 0.3279(12) -0.1538(9) 0.179(7) Uani 1 1 d .
H23 H -0.1212 0.3042 -0.2252 0.215 Uiso 1 1 calc R
C24 C -0.0996(9) 0.2682(10) -0.0673(9) 0.158(4) Uani 1 1 d .
H24 H -0.1936 0.2014 -0.0795 0.189 Uiso 1 1 calc R
C25 C -0.0076(7) 0.3043(6) 0.0374(6) 0.107(2) Uani 1 1 d .
H25 H -0.0396 0.2630 0.0969 0.128 Uiso 1 1 calc R
N1 N 0.7080(5) 0.1325(4) 0.5603(4) 0.0828(12) Uani 1 1 d .
N2 N 0.9258(5) 0.3698(4) 0.3570(4) 0.0912(14) Uani 1 1 d .
N3 N 0.2241(3) 0.2016(3) 0.3316(2) 0.0449(8) Uani 1 1 d .
N4 N 0.2528(3) 0.3450(3) 0.2247(3) 0.0456(8) Uani 1 1 d .
N5 N -0.4307(5) -0.2217(6) 0.1911(4) 0.0864(15) Uani 1 1 d .
Ni1 Ni 0.5000 0.5000 0.5000 0.0399(2) Uani 1 2 d S
S1 S 0.51554(11) 0.34098(9) 0.56958(8) 0.0482(3) Uani 1 1 d .
S2 S 0.67641(12) 0.52014(10) 0.41115(9) 0.0560(3) Uani 1 1 d .
O1 O -0.5292(4) -0.1862(5) 0.1909(4) 0.1230(17) Uani 1 1 d .
O2 O -0.4495(4) -0.3246(5) 0.1439(3) 0.1120(16) Uani 1 1 d .
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'
N N 0.0061 0.0033 '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 0.0060 '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'
H H 0.0000 0.0000 '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
C2 C1 C3 122.2(3) . .
C2 C1 S1 120.9(3) . .
C3 C1 S1 116.9(3) . .
C1 C2 C4 122.0(4) . .
C1 C2 S2 121.0(3) . .
C4 C2 S2 117.0(3) . .
N1 C3 C1 178.6(5) . .
N2 C4 C2 179.4(5) . .
N3 C5 C6 109.6(3) . .
N3 C5 H5A 109.7 . .
C6 C5 H5A 109.7 . .
N3 C5 H5B 109.7 . .
C6 C5 H5B 109.7 . .
H5A C5 H5B 108.2 . .
C11 C6 C7 118.6(4) . .
C11 C6 C5 121.0(4) . .
C7 C6 C5 120.4(4) . .
C6 C7 C8 120.8(4) . .
C6 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C9 C8 C7 119.1(4) . .
C9 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
C8 C9 C10 121.6(4) . .
C8 C9 N5 120.5(5) . .
C10 C9 N5 117.9(5) . .
C9 C10 C11 118.2(4) . .
C9 C10 H10 120.9 . .
C11 C10 H10 120.9 . .
C6 C11 C10 121.6(4) . .
C6 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C17 C12 N3 106.0(3) . .
C17 C12 C13 121.9(4) . .
N3 C12 C13 132.1(4) . .
C14 C13 C12 116.0(4) . .
C14 C13 H13 122.0 . .
C12 C13 H13 122.0 . .
C13 C14 C15 121.5(5) . .
C13 C14 H14 119.2 . .
C15 C14 H14 119.2 . .
C16 C15 C14 122.2(4) . .
C16 C15 H15 118.9 . .
C14 C15 H15 118.9 . .
C15 C16 C17 116.4(4) . .
C15 C16 H16 121.8 . .
C17 C16 H16 121.8 . .
C16 C17 C12 121.9(4) . .
C16 C17 N4 131.0(4) . .
C12 C17 N4 107.1(3) . .
N4 C18 N3 111.2(3) . .
N4 C18 H18 124.4 . .
N3 C18 H18 124.4 . .
N4 C19 C20 112.2(3) . .
N4 C19 H19A 109.2 . .
C20 C19 H19A 109.2 . .
N4 C19 H19B 109.2 . .
C20 C19 H19B 109.2 . .
H19A C19 H19B 107.9 . .
C21 C20 C25 118.6(5) . .
C21 C20 C19 119.9(5) . .
C25 C20 C19 121.4(5) . .
C20 C21 C22 119.0(7) . .
C20 C21 H21 120.5 . .
C22 C21 H21 120.5 . .
C23 C22 C21 121.6(10) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C22 C23 C24 119.5(10) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C23 C24 C25 120.6(10) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C24 C25 C20 120.7(8) . .
C24 C25 H25 119.7 . .
C20 C25 H25 119.7 . .
C18 N3 C12 108.0(3) . .
C18 N3 C5 124.6(3) . .
C12 N3 C5 127.3(3) . .
C18 N4 C17 107.8(3) . .
C18 N4 C19 124.9(3) . .
C17 N4 C19 127.3(3) . .
O1 N5 O2 124.3(5) . .
O1 N5 C9 117.4(6) . .
O2 N5 C9 118.3(6) . .
S1 Ni1 S1 180.0 2_666 .
S1 Ni1 S2 92.40(4) 2_666 2_666
S1 Ni1 S2 87.60(4) . 2_666
S1 Ni1 S2 87.60(4) 2_666 .
S1 Ni1 S2 92.40(4) . .
S2 Ni1 S2 180.0 2_666 .
C1 S1 Ni1 103.08(13) . .
C2 S2 Ni1 102.56(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.335(5) .
C1 C3 1.420(6) .
C1 S1 1.721(4) .
C2 C4 1.420(5) .
C2 S2 1.734(4) .
C3 N1 1.136(5) .
C4 N2 1.135(5) .
C5 N3 1.465(4) .
C5 C6 1.500(5) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C11 1.359(6) .
C6 C7 1.363(5) .
C7 C8 1.367(6) .
C7 H7 0.9300 .
C8 C9 1.351(6) .
C8 H8 0.9300 .
C9 C10 1.358(6) .
C9 N5 1.463(6) .
C10 C11 1.368(6) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C17 1.380(5) .
C12 N3 1.377(5) .
C12 C13 1.380(5) .
C13 C14 1.371(6) .
C13 H13 0.9300 .
C14 C15 1.393(7) .
C14 H14 0.9300 .
C15 C16 1.358(7) .
C15 H15 0.9300 .
C16 C17 1.371(5) .
C16 H16 0.9300 .
C17 N4 1.372(5) .
C18 N4 1.305(4) .
C18 N3 1.314(5) .
C18 H18 0.9300 .
C19 N4 1.463(5) .
C19 C20 1.487(6) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.362(7) .
C20 C25 1.374(7) .
C21 C22 1.378(10) .
C21 H21 0.9300 .
C22 C23 1.330(15) .
C22 H22 0.9300 .
C23 C24 1.344(15) .
C23 H23 0.9300 .
C24 C25 1.351(9) .
C24 H24 0.9300 .
C25 H25 0.9300 .
N5 O1 1.209(6) .
N5 O2 1.217(6) .
Ni1 S1 2.1548(12) 2_666
Ni1 S1 2.1548(12) .
Ni1 S2 2.1578(12) 2_666
Ni1 S2 2.1579(12) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19 H19A O2 0.97 2.38 3.341(6) 173.3 1_665
C18 H18 N2 0.93 2.34 3.223(6) 157.6 1_455
C5 H5B N1 0.97 2.78 3.685(6) 155.4 2_656
C13 H13 N1 0.93 2.75 3.665(6) 169.6 2_656
