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#$Date: 2016-03-26 20:59:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180459 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/28/7212824.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_7212824
loop_
_publ_author_name
'Peng, Rong'
'Li, Mian'
'Deng, Shi-Ren'
'Li, Zao-Ying'
'Li, Dan'
_publ_section_title
;
 Two genuine supramolecular isomers exhibiting hierarchical resemblance
 and distinction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3670
_journal_paper_doi               10.1039/c0ce00163e
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C18 H14 Cu2 N4 S3'
_chemical_formula_sum            'C18 H14 Cu2 N4 S3'
_chemical_formula_weight         509.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 104.604(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.8291(10)
_cell_length_b                   12.2410(9)
_cell_length_c                   24.3326(18)
_cell_measurement_reflns_used    13481
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.25
_cell_volume                     3986.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13481
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    2.459
_exptl_absorpt_correction_T_max  0.8467
_exptl_absorpt_correction_T_min  0.7568
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0451P)²+2.3264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                3342
_reflns_number_total             4739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00163e.txt
_cod_data_source_block           complexB
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7212824
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C2 C -0.0661(2) 0.5427(3) 0.30874(14) 0.0473(7) Uani 0.50 1 d P
N2 N -0.0661(2) 0.5427(3) 0.30874(14) 0.0473(7) Uani 0.50 1 d P
Cu1 Cu -0.00285(3) 0.40377(4) 0.306571(19) 0.05243(15) Uani 1 1 d .
Cu2 Cu 0.31203(3) 0.25076(3) 0.284143(17) 0.04699(14) Uani 1 1 d .
S1 S 0.43628(7) 0.49534(10) 0.07046(4) 0.0653(3) Uani 1 1 d .
S3 S 0.22791(9) 0.38103(9) -0.05509(5) 0.0701(3) Uani 1 1 d .
S2 S 0.07777(10) 0.64706(10) 0.03360(5) 0.0771(3) Uani 1 1 d .
C4 C 0.1993(2) 0.3177(3) 0.29946(12) 0.0457(7) Uani 0.50 1 d P
N4 N 0.1993(2) 0.3177(3) 0.29946(12) 0.0457(7) Uani 0.50 1 d P
C16 C 0.2998(2) 0.3163(3) -0.09495(13) 0.0471(8) Uani 1 1 d .
C3 C 0.1230(3) 0.3502(3) 0.30150(13) 0.0568(8) Uani 0.50 1 d P
C1 C -0.1118(2) 0.6210(3) 0.30257(14) 0.0557(8) Uani 0.50 1 d P
N3 N 0.1230(3) 0.3502(3) 0.30150(13) 0.0568(8) Uani 0.50 1 d P
N1 N -0.1118(2) 0.6210(3) 0.30257(14) 0.0557(8) Uani 0.50 1 d P
C15 C 0.2549(3) 0.5247(3) -0.05878(15) 0.0544(9) Uani 1 1 d .
H15A H 0.3265 0.5371 -0.0495 0.065 Uiso 1 1 calc R
H15B H 0.2256 0.5530 -0.0965 0.065 Uiso 1 1 calc R
N5 N 0.35896(19) 0.3392(2) 0.22330(11) 0.0459(7) Uani 1 1 d .
C7 C 0.4070(2) 0.4427(3) 0.13141(13) 0.0465(8) Uani 1 1 d .
N6 N 0.4090(2) 0.1939(2) -0.15590(11) 0.0455(7) Uani 1 1 d .
C5 C 0.4065(2) 0.2862(3) 0.18932(14) 0.0492(8) Uani 1 1 d .
H5 H 0.4238 0.2134 0.1972 0.059 Uiso 1 1 calc R
C14 C 0.2089(3) 0.5791(3) -0.01551(14) 0.0492(8) Uani 1 1 d .
C18 C 0.3683(2) 0.1484(3) -0.11718(14) 0.0469(8) Uani 1 1 d .
H18 H 0.3761 0.0735 -0.1112 0.056 Uiso 1 1 calc R
C19 C 0.3930(3) 0.3016(3) -0.16457(15) 0.0527(9) Uani 1 1 d .
H19 H 0.4203 0.3355 -0.1914 0.063 Uiso 1 1 calc R
C9 C 0.3380(3) 0.4440(3) 0.21161(14) 0.0526(9) Uani 1 1 d .
H9 H 0.3055 0.4822 0.2347 0.063 Uiso 1 1 calc R
C8 C 0.3615(3) 0.4995(3) 0.16745(14) 0.0539(9) Uani 1 1 d .
H8 H 0.3471 0.5735 0.1619 0.065 Uiso 1 1 calc R
C6 C 0.4305(2) 0.3344(3) 0.14374(14) 0.0498(8) Uani 1 1 d .
H6 H 0.4626 0.2942 0.1211 0.060 Uiso 1 1 calc R
C20 C 0.3388(3) 0.3646(3) -0.13625(14) 0.0532(9) Uani 1 1 d .
H20 H 0.3285 0.4385 -0.1447 0.064 Uiso 1 1 calc R
C17 C 0.3159(3) 0.2048(3) -0.08580(13) 0.0488(8) Uani 1 1 d .
H17 H 0.2911 0.1690 -0.0585 0.059 Uiso 1 1 calc R
C13 C 0.1093(3) 0.5878(3) -0.02272(16) 0.0623(10) Uani 1 1 d .
H13 H 0.0627 0.5640 -0.0551 0.075 Uiso 1 1 calc R
C12 C 0.1994(3) 0.6621(3) 0.06757(16) 0.0673(11) Uani 1 1 d .
H12 H 0.2210 0.6944 0.1032 0.081 Uiso 1 1 calc R
C11 C 0.2629(3) 0.6224(3) 0.03777(14) 0.0523(9) Uani 1 1 d .
C10 C 0.3750(3) 0.6269(3) 0.05849(16) 0.0688(12) Uani 1 1 d .
H10A H 0.3922 0.6679 0.0937 0.083 Uiso 1 1 calc R
H10B H 0.4011 0.6668 0.0309 0.083 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'
Cu Cu 0.3201 1.2651 '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
C1 C2 Cu1 170.2(3) . .
C3 Cu1 C2 137.89(14) . .
C3 Cu1 N6 118.72(13) . 8_456
C2 Cu1 N6 100.13(11) . 8_456
C3 Cu1 Cu1 71.26(10) . 2
C2 Cu1 Cu1 98.89(10) . 2
N6 Cu1 Cu1 127.11(8) 8_456 2
C4 Cu2 N1 139.21(13) . 3_545
C4 Cu2 C1 139.21(13) . 3_545
N1 Cu2 C1 0.0(2) 3_545 3_545
C4 Cu2 N5 109.85(12) . .
N1 Cu2 N5 110.64(12) 3_545 .
C1 Cu2 N5 110.64(12) 3_545 .
C7 S1 C10 105.32(19) . .
C16 S3 C15 105.13(17) . .
C12 S2 C13 90.8(2) . .
C3 C4 Cu2 169.5(3) . .
C20 C16 C17 117.3(3) . .
C20 C16 S3 126.1(3) . .
C17 C16 S3 116.6(3) . .
C4 C3 Cu1 178.8(3) . .
C2 C1 Cu2 174.0(3) . 3_455
C14 C15 S3 105.4(2) . .
C14 C15 H15A 110.7 . .
S3 C15 H15A 110.7 . .
C14 C15 H15B 110.7 . .
S3 C15 H15B 110.7 . .
H15A C15 H15B 108.8 . .
C9 N5 C5 116.6(3) . .
C9 N5 Cu2 124.6(2) . .
C5 N5 Cu2 118.5(2) . .
C6 C7 C8 117.6(3) . .
C6 C7 S1 116.4(3) . .
C8 C7 S1 126.0(3) . .
C18 N6 C19 116.0(3) . .
C18 N6 Cu1 118.0(2) . 8
C19 N6 Cu1 126.0(2) . 8
N5 C5 C6 123.1(3) . .
N5 C5 H5 118.5 . .
C6 C5 H5 118.5 . .
C13 C14 C11 111.9(3) . .
C13 C14 C15 122.6(3) . .
C11 C14 C15 125.4(3) . .
N6 C18 C17 124.1(3) . .
N6 C18 H18 117.9 . .
C17 C18 H18 117.9 . .
N6 C19 C20 124.1(3) . .
N6 C19 H19 118.0 . .
C20 C19 H19 118.0 . .
N5 C9 C8 124.1(3) . .
N5 C9 H9 117.9 . .
C8 C9 H9 117.9 . .
C9 C8 C7 118.6(3) . .
C9 C8 H8 120.7 . .
C7 C8 H8 120.7 . .
C5 C6 C7 119.9(3) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C19 C20 C16 118.9(3) . .
C19 C20 H20 120.5 . .
C16 C20 H20 120.5 . .
C18 C17 C16 119.5(3) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C14 C13 S2 113.0(3) . .
C14 C13 H13 123.5 . .
S2 C13 H13 123.5 . .
C11 C12 S2 113.4(3) . .
C11 C12 H12 123.3 . .
S2 C12 H12 123.3 . .
C12 C11 C14 110.9(4) . .
C12 C11 C10 123.8(4) . .
C14 C11 C10 125.3(3) . .
C11 C10 S1 115.0(3) . .
C11 C10 H10A 108.5 . .
S1 C10 H10A 108.5 . .
C11 C10 H10B 108.5 . .
S1 C10 H10B 108.5 . .
H10A C10 H10B 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 C1 1.137(4) .
C2 Cu1 1.920(3) .
Cu1 C3 1.892(4) .
Cu1 N6 2.076(3) 8_456
Cu1 Cu1 2.7739(9) 2
Cu2 C4 1.880(3) .
Cu2 N1 1.896(4) 3_545
Cu2 C1 1.896(4) 3_545
Cu2 N5 2.067(3) .
S1 C7 1.756(3) .
S1 C10 1.810(4) .
S3 C16 1.745(3) .
S3 C15 1.805(4) .
S2 C12 1.687(5) .
S2 C13 1.702(4) .
C4 C3 1.141(4) .
C16 C20 1.387(5) .
C16 C17 1.392(5) .
C1 Cu2 1.896(4) 3_455
C15 C14 1.515(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
N5 C9 1.329(4) .
N5 C5 1.346(4) .
C7 C6 1.380(5) .
C7 C8 1.388(5) .
N6 C18 1.335(4) .
N6 C19 1.344(5) .
N6 Cu1 2.076(3) 8
C5 C6 1.369(5) .
C5 H5 0.9300 .
C14 C13 1.347(5) .
C14 C11 1.425(5) .
C18 C17 1.366(5) .
C18 H18 0.9300 .
C19 C20 1.376(5) .
C19 H19 0.9300 .
C9 C8 1.377(5) .
C9 H9 0.9300 .
C8 H8 0.9300 .
C6 H6 0.9300 .
C20 H20 0.9300 .
C17 H17 0.9300 .
C13 H13 0.9300 .
C12 C11 1.362(5) .
C12 H12 0.9300 .
C11 C10 1.505(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C1 C2 Cu1 C3 111.7(17) . .
C1 C2 Cu1 N6 -90.6(17) . 8_456
C1 C2 Cu1 Cu1 39.8(17) . 2
N1 Cu2 C4 C3 -91.0(17) 3_545 .
C1 Cu2 C4 C3 -91.0(17) 3_545 .
N5 Cu2 C4 C3 81.8(17) . .
C15 S3 C16 C20 -20.9(4) . .
C15 S3 C16 C17 161.8(3) . .
Cu2 C4 C3 Cu1 140(15) . .
C2 Cu1 C3 C4 98(16) . .
N6 Cu1 C3 C4 -57(16) 8_456 .
Cu1 Cu1 C3 C4 -180(100) 2 .
Cu1 C2 C1 Cu2 -37(4) . 3_455
C16 S3 C15 C14 -169.5(2) . .
C4 Cu2 N5 C9 22.0(3) . .
N1 Cu2 N5 C9 -163.0(3) 3_545 .
C1 Cu2 N5 C9 -163.0(3) 3_545 .
C4 Cu2 N5 C5 -151.7(2) . .
N1 Cu2 N5 C5 23.3(3) 3_545 .
C1 Cu2 N5 C5 23.3(3) 3_545 .
C10 S1 C7 C6 169.0(3) . .
C10 S1 C7 C8 -10.1(4) . .
C9 N5 C5 C6 -1.9(5) . .
Cu2 N5 C5 C6 172.4(3) . .
S3 C15 C14 C13 -70.1(4) . .
S3 C15 C14 C11 107.1(3) . .
C19 N6 C18 C17 -2.2(5) . .
Cu1 N6 C18 C17 174.3(3) 8 .
C18 N6 C19 C20 0.2(5) . .
Cu1 N6 C19 C20 -176.0(3) 8 .
C5 N5 C9 C8 0.3(5) . .
Cu2 N5 C9 C8 -173.6(3) . .
N5 C9 C8 C7 2.2(6) . .
C6 C7 C8 C9 -3.1(5) . .
S1 C7 C8 C9 176.0(3) . .
N5 C5 C6 C7 0.9(5) . .
C8 C7 C6 C5 1.7(5) . .
S1 C7 C6 C5 -177.5(3) . .
N6 C19 C20 C16 1.8(6) . .
C17 C16 C20 C19 -1.8(5) . .
S3 C16 C20 C19 -179.0(3) . .
N6 C18 C17 C16 2.1(5) . .
C20 C16 C17 C18 0.0(5) . .
S3 C16 C17 C18 177.5(3) . .
C11 C14 C13 S2 -0.2(4) . .
C15 C14 C13 S2 177.3(3) . .
C12 S2 C13 C14 0.6(3) . .
C13 S2 C12 C11 -0.8(3) . .
S2 C12 C11 C14 0.8(4) . .
S2 C12 C11 C10 179.4(3) . .
C13 C14 C11 C12 -0.3(4) . .
C15 C14 C11 C12 -177.8(3) . .
C13 C14 C11 C10 -178.9(3) . .
C15 C14 C11 C10 3.6(5) . .
C12 C11 C10 S1 116.5(4) . .
C14 C11 C10 S1 -65.1(4) . .
C7 S1 C10 C11 -71.4(3) . .
