#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:11:54 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/81/4348198.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_4348198
loop_
_publ_author_name
'Nath, Jayanta Kumar'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Twisted conformations in complexes of
 N-(3-imidazol-1-yl-propyl)-1,8-naphthalimide and fluorescence properties
;
_journal_issue                   4
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              342
_journal_paper_doi               10.1039/C4QI00028E
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C78 H66 Co N16 O8 S2'
_chemical_formula_weight         1478.52
_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                95.493(8)
_cell_angle_beta                 104.366(7)
_cell_angle_gamma                99.105(8)
_cell_formula_units_Z            1
_cell_length_a                   10.6146(8)
_cell_length_b                   11.2239(12)
_cell_length_c                   15.7625(14)
_cell_measurement_reflns_used    3862
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      2.89
_cell_volume                     1778.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12831
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             769
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0699
_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)+(0.0000P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                4116
_reflns_number_total             6422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00028e6.cif
_cod_data_source_block           Complex5
_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/RSC/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               4348198
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
Co1 Co 1.0000 0.5000 0.5000 0.0375(2) Uani 1 2 d S
S1 S 1.10079(18) 0.19938(14) 0.29808(11) 0.0700(5) Uani 1 1 d .
N4 N 0.9973(4) 0.6595(4) 0.4334(2) 0.0408(9) Uani 1 1 d .
N1 N 0.7958(4) 0.4317(4) 0.4253(3) 0.0425(10) Uani 1 1 d .
O1 O 0.2407(4) 0.7025(4) 0.2369(2) 0.0682(11) Uani 1 1 d .
N5 N 0.9612(4) 0.8367(4) 0.3937(3) 0.0451(10) Uani 1 1 d .
N6 N 0.5857(4) 0.8736(4) 0.2106(3) 0.0479(10) Uani 1 1 d .
N2 N 0.5783(4) 0.4149(4) 0.3775(3) 0.0460(10) Uani 1 1 d .
N3 N 0.3410(4) 0.5840(4) 0.1593(3) 0.0460(10) Uani 1 1 d .
O4 O 0.6806(4) 0.7865(4) 0.1128(3) 0.0777(13) Uani 1 1 d .
O2 O 0.4289(4) 0.4524(4) 0.0844(3) 0.0692(11) Uani 1 1 d .
O3 O 0.5100(4) 0.9858(4) 0.3082(2) 0.0742(12) Uani 1 1 d .
N7 N 1.0676(4) 0.4025(4) 0.4005(3) 0.0480(10) Uani 1 1 d .
C17 C 0.1589(5) 0.6047(4) 0.0007(3) 0.0401(11) Uani 1 1 d .
C35 C 0.3812(4) 0.9123(4) 0.0707(3) 0.0385(11) Uani 1 1 d .
C1 C 0.6932(5) 0.4823(5) 0.4288(3) 0.0467(12) Uani 1 1 d .
H1 H 0.6992 0.5563 0.4630 0.056 Uiso 1 1 calc R
C37 C 1.0821(5) 0.3188(5) 0.3584(3) 0.0411(11) Uani 1 1 d .
C23 C 0.8134(5) 0.9543(5) 0.3023(3) 0.0561(14) Uani 1 1 d .
H23A H 0.7847 1.0322 0.3028 0.067 Uiso 1 1 calc R
H23B H 0.8569 0.9460 0.2553 0.067 Uiso 1 1 calc R
C12 C 0.0655(5) 0.6145(4) -0.0796(3) 0.0451(12) Uani 1 1 d .
C26 C 0.3888(5) 0.9611(4) 0.1573(3) 0.0452(12) Uani 1 1 d .
C16 C 0.2609(5) 0.5400(4) -0.0023(3) 0.0425(11) Uani 1 1 d .
C19 C 0.9388(5) 0.7531(4) 0.4460(3) 0.0442(12) Uani 1 1 d .
H19 H 0.8885 0.7599 0.4862 0.053 Uiso 1 1 calc R
C8 C 0.1458(5) 0.6587(4) 0.0820(3) 0.0404(11) Uani 1 1 d .
C34 C 0.4776(5) 0.8482(4) 0.0520(3) 0.0434(12) Uani 1 1 d .
C22 C 0.9117(5) 0.9521(5) 0.3907(3) 0.0562(14) Uani 1 1 d .
H22A H 0.9859 1.0192 0.4005 0.067 Uiso 1 1 calc R
H22B H 0.8691 0.9635 0.4379 0.067 Uiso 1 1 calc R
C13 C 0.0818(6) 0.5621(5) -0.1595(3) 0.0574(15) Uani 1 1 d .
H13 H 0.0227 0.5687 -0.2126 0.069 Uiso 1 1 calc R
C25 C 0.4958(5) 0.9429(5) 0.2314(3) 0.0497(13) Uani 1 1 d .
C7 C 0.2426(5) 0.6523(5) 0.1651(3) 0.0480(13) Uani 1 1 d .
C30 C 0.2751(5) 0.9302(4) 0.0003(3) 0.0469(12) Uani 1 1 d .
C5 C 0.3696(5) 0.4555(5) 0.2777(3) 0.0549(14) Uani 1 1 d .
H5A H 0.3656 0.3830 0.2376 0.066 Uiso 1 1 calc R
H5B H 0.2795 0.4622 0.2775 0.066 Uiso 1 1 calc R
C18 C 0.3497(5) 0.5199(5) 0.0809(3) 0.0468(12) Uani 1 1 d .
C20 C 1.0592(5) 0.6843(5) 0.3690(3) 0.0530(13) Uani 1 1 d .
H20 H 1.1076 0.6340 0.3456 0.064 Uiso 1 1 calc R
C4 C 0.4455(5) 0.4412(5) 0.3708(3) 0.0549(14) Uani 1 1 d .
H4A H 0.4533 0.5156 0.4101 0.066 Uiso 1 1 calc R
H4B H 0.3945 0.3757 0.3912 0.066 Uiso 1 1 calc R
C24 C 0.6939(5) 0.8530(5) 0.2839(4) 0.0566(14) Uani 1 1 d .
H24A H 0.7187 0.7758 0.2687 0.068 Uiso 1 1 calc R
H24B H 0.6631 0.8486 0.3368 0.068 Uiso 1 1 calc R
C31 C 0.2687(6) 0.8787(5) -0.0863(4) 0.0576(15) Uani 1 1 d .
H31 H 0.1997 0.8879 -0.1332 0.069 Uiso 1 1 calc R
C36 C 0.5883(5) 0.8313(5) 0.1244(4) 0.0507(13) Uani 1 1 d .
C14 C 0.1839(6) 0.5012(5) -0.1607(4) 0.0626(16) Uani 1 1 d .
H14 H 0.1941 0.4683 -0.2145 0.075 Uiso 1 1 calc R
C6 C 0.4316(5) 0.5661(5) 0.2438(3) 0.0541(14) Uani 1 1 d .
H6A H 0.4476 0.6378 0.2873 0.065 Uiso 1 1 calc R
H6B H 0.5158 0.5543 0.2341 0.065 Uiso 1 1 calc R
C21 C 1.0390(6) 0.7943(5) 0.3445(3) 0.0595(15) Uani 1 1 d .
H21 H 1.0716 0.8331 0.3026 0.071 Uiso 1 1 calc R
C15 C 0.2722(5) 0.4883(5) -0.0823(3) 0.0532(13) Uani 1 1 d .
H15 H 0.3393 0.4445 -0.0838 0.064 Uiso 1 1 calc R
C9 C 0.0391(5) 0.7147(5) 0.0837(4) 0.0542(14) Uani 1 1 d .
H9 H 0.0295 0.7488 0.1374 0.065 Uiso 1 1 calc R
C2 C 0.7438(5) 0.3252(5) 0.3688(4) 0.0631(16) Uani 1 1 d .
H2 H 0.7926 0.2697 0.3520 0.076 Uiso 1 1 calc R
C11 C -0.0418(5) 0.6732(5) -0.0742(4) 0.0547(14) Uani 1 1 d .
H11 H -0.1043 0.6795 -0.1258 0.066 Uiso 1 1 calc R
C29 C 0.1831(5) 0.9966(5) 0.0202(4) 0.0600(15) Uani 1 1 d .
H29 H 0.1137 1.0087 -0.0253 0.072 Uiso 1 1 calc R
C33 C 0.4678(5) 0.7996(5) -0.0331(4) 0.0555(14) Uani 1 1 d .
H33 H 0.5307 0.7565 -0.0453 0.067 Uiso 1 1 calc R
C10 C -0.0545(5) 0.7201(5) 0.0047(4) 0.0585(15) Uani 1 1 d .
H10 H -0.1267 0.7567 0.0066 0.070 Uiso 1 1 calc R
C27 C 0.2952(5) 1.0251(5) 0.1744(4) 0.0584(14) Uani 1 1 d .
H27 H 0.3002 1.0557 0.2324 0.070 Uiso 1 1 calc R
N8 N 0.3999(10) 0.2331(8) 0.5220(5) 0.133(3) Uani 1 1 d .
C3 C 0.6114(6) 0.3127(6) 0.3411(4) 0.0680(17) Uani 1 1 d .
H3 H 0.5531 0.2468 0.3041 0.082 Uiso 1 1 calc R
C32 C 0.3610(6) 0.8161(5) -0.1021(4) 0.0603(15) Uani 1 1 d .
H32 H 0.3541 0.7830 -0.1598 0.072 Uiso 1 1 calc R
C28 C 0.1927(6) 1.0442(5) 0.1052(4) 0.0668(16) Uani 1 1 d .
H28 H 0.1310 1.0893 0.1169 0.080 Uiso 1 1 calc R
C38 C 0.6150(8) 0.1439(9) 0.5293(6) 0.125(3) Uani 1 1 d .
H38A H 0.5969 0.0831 0.4785 0.188 Uiso 1 1 calc R
H38B H 0.6373 0.1069 0.5822 0.188 Uiso 1 1 calc R
H38C H 0.6878 0.2063 0.5287 0.188 Uiso 1 1 calc R
C39 C 0.4963(10) 0.1984(8) 0.5273(5) 0.092(3) 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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
N7 Co1 N7 180.0 2_766 .
N7 Co1 N4 92.54(15) . .
N7 Co1 N4 87.46(15) 2_766 .
N7 Co1 N4 87.46(15) . 2_766
N7 Co1 N4 92.54(15) 2_766 2_766
N4 Co1 N4 180.0 2_766 .
N7 Co1 N1 89.65(15) . 2_766
N7 Co1 N1 90.35(15) 2_766 2_766
N4 Co1 N1 91.09(14) . 2_766
N4 Co1 N1 88.91(14) 2_766 2_766
N7 Co1 N1 90.35(15) . .
N7 Co1 N1 89.65(15) 2_766 .
N4 Co1 N1 88.91(14) . .
N4 Co1 N1 91.09(14) 2_766 .
N1 Co1 N1 180.0 2_766 .
C19 N4 C20 105.7(4) . .
C19 N4 Co1 128.5(3) . .
C20 N4 Co1 125.8(3) . .
C1 N1 C2 104.9(4) . .
C1 N1 Co1 126.6(3) . .
C2 N1 Co1 128.4(4) . .
C19 N5 C21 106.8(4) . .
C19 N5 C22 126.1(4) . .
C21 N5 C22 127.1(4) . .
C25 N6 C36 124.9(4) . .
C25 N6 C24 117.9(4) . .
C36 N6 C24 116.9(4) . .
C1 N2 C3 105.5(4) . .
C1 N2 C4 126.3(5) . .
C3 N2 C4 127.9(5) . .
C18 N3 C7 124.6(4) . .
C18 N3 C6 117.6(4) . .
C7 N3 C6 117.3(4) . .
C37 N7 Co1 156.8(4) . .
C16 C17 C8 121.1(4) . .
C16 C17 C12 119.5(4) . .
C8 C17 C12 119.3(5) . .
C26 C35 C34 121.2(4) . .
C26 C35 C30 118.9(5) . .
C34 C35 C30 119.9(4) . .
N1 C1 N2 112.5(5) . .
N7 C37 S1 179.3(5) . .
C24 C23 C22 111.8(4) . .
C13 C12 C11 123.3(5) . .
C13 C12 C17 118.3(5) . .
C11 C12 C17 118.3(5) . .
C27 C26 C35 120.6(5) . .
C27 C26 C25 119.1(5) . .
C35 C26 C25 120.3(5) . .
C15 C16 C17 120.2(5) . .
C15 C16 C18 120.1(5) . .
C17 C16 C18 119.5(4) . .
N4 C19 N5 111.7(4) . .
C9 C8 C17 120.0(5) . .
C9 C8 C7 119.7(5) . .
C17 C8 C7 120.2(5) . .
C33 C34 C35 120.5(5) . .
C33 C34 C36 119.6(5) . .
C35 C34 C36 119.9(4) . .
N5 C22 C23 112.0(4) . .
C14 C13 C12 120.9(5) . .
O3 C25 N6 119.8(5) . .
O3 C25 C26 123.4(5) . .
N6 C25 C26 116.7(4) . .
O1 C7 N3 120.0(5) . .
O1 C7 C8 123.3(5) . .
N3 C7 C8 116.7(4) . .
C29 C30 C31 123.5(5) . .
C29 C30 C35 118.8(5) . .
C31 C30 C35 117.7(5) . .
C6 C5 C4 113.2(4) . .
O2 C18 N3 119.3(5) . .
O2 C18 C16 123.7(5) . .
N3 C18 C16 117.0(4) . .
C21 C20 N4 109.3(5) . .
N2 C4 C5 114.2(4) . .
N6 C24 C23 111.1(4) . .
C32 C31 C30 121.1(5) . .
O4 C36 N6 119.8(5) . .
O4 C36 C34 123.6(5) . .
N6 C36 C34 116.6(4) . .
C13 C14 C15 120.7(5) . .
N3 C6 C5 109.5(4) . .
C20 C21 N5 106.5(5) . .
C16 C15 C14 120.3(5) . .
C8 C9 C10 120.0(5) . .
C3 C2 N1 109.7(5) . .
C10 C11 C12 121.0(5) . .
C28 C29 C30 121.5(5) . .
C34 C33 C32 119.1(5) . .
C11 C10 C9 121.2(5) . .
C26 C27 C28 120.3(5) . .
C2 C3 N2 107.4(5) . .
C31 C32 C33 121.6(5) . .
C29 C28 C27 119.9(5) . .
N8 C39 C38 175.2(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N7 2.157(4) .
Co1 N7 2.157(4) 2_766
Co1 N4 2.160(4) .
Co1 N4 2.161(4) 2_766
Co1 N1 2.169(4) 2_766
Co1 N1 2.169(4) .
S1 C37 1.636(5) .
N4 C19 1.326(6) .
N4 C20 1.367(6) .
N1 C1 1.316(6) .
N1 C2 1.368(6) .
O1 C7 1.222(6) .
N5 C19 1.338(6) .
N5 C21 1.371(7) .
N5 C22 1.473(6) .
N6 C25 1.401(6) .
N6 C36 1.404(6) .
N6 C24 1.478(6) .
N2 C1 1.347(6) .
N2 C3 1.367(7) .
N2 C4 1.467(6) .
N3 C18 1.401(6) .
N3 C7 1.405(6) .
N3 C6 1.488(6) .
O4 C36 1.213(6) .
O2 C18 1.213(6) .
O3 C25 1.222(6) .
N7 C37 1.150(6) .
C17 C16 1.403(6) .
C17 C8 1.413(6) .
C17 C12 1.427(6) .
C35 C26 1.399(6) .
C35 C34 1.413(6) .
C35 C30 1.427(6) .
C23 C24 1.511(7) .
C23 C22 1.523(6) .
C12 C13 1.401(7) .
C12 C11 1.418(7) .
C26 C27 1.379(7) .
C26 C25 1.469(7) .
C16 C15 1.379(7) .
C16 C18 1.472(7) .
C8 C9 1.384(7) .
C8 C7 1.467(7) .
C34 C33 1.371(7) .
C34 C36 1.471(7) .
C13 C14 1.373(8) .
C30 C29 1.394(7) .
C30 C31 1.411(7) .
C5 C6 1.517(7) .
C5 C4 1.527(6) .
C20 C21 1.362(7) .
C31 C32 1.349(8) .
C14 C15 1.389(7) .
C9 C10 1.401(7) .
C2 C3 1.344(7) .
C11 C10 1.349(8) .
C29 C28 1.367(8) .
C33 C32 1.412(7) .
C27 C28 1.396(7) .
N8 C39 1.138(10) .
C38 C39 1.480(11) .
