#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:05:03 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180122 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/20/7102033.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_7102033
loop_
_publ_author_name
'Cruz-Campa, Itzia'
'Arzola, Alejandro'
'Santiago, Lynn'
'Parsons, Jason G'
'Varela-Ramirez, Armando'
'Aguilera, Renato J'
'Noveron, Juan C'
_publ_section_title
;
 A novel class of metal-directed supramolecular DNA-delivery systems.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2944
_journal_page_last               2946
_journal_paper_doi               10.1039/b703201c
_journal_year                    2007
_chemical_formula_moiety         'C12 H30 Cu N6,2(C F3 O3 S),H2 O'
_chemical_formula_sum            'C14 H32 Cu F6 N6 O7 S2'
_chemical_formula_weight         638.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.4428(2)
_cell_length_b                   9.4428(2)
_cell_length_c                   24.7664(7)
_cell_measurement_reflns_used    2725
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     1912.47(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi and Omega scan'
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            5097
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.8691
_exptl_absorpt_correction_T_min  0.7108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             987
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0324
_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)+(0.0304P)²+0.8643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                2726
_reflns_number_total             2922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703201c.txt
_cod_data_source_block           Cu_complex_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P31 2 1'
_cod_database_code               7102033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
'y, x, -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
Cu1 Cu -0.05751(4) -0.05751(4) 0.5000 0.01749(10) Uani 1 2 d S
S1 S -0.45633(8) 0.33894(8) 0.41194(2) 0.02602(14) Uani 1 1 d .
F1 F -0.4068(4) 0.2144(3) 0.32528(9) 0.0827(8) Uani 1 1 d .
F2 F -0.2090(3) 0.4470(5) 0.34651(9) 0.1065(11) Uani 1 1 d .
F3 F -0.4258(3) 0.4250(3) 0.31061(8) 0.0627(6) Uani 1 1 d .
O1 O -0.6287(2) 0.2338(3) 0.40154(8) 0.0415(5) Uani 1 1 d .
O2 O -0.3817(4) 0.2693(4) 0.44396(9) 0.0617(7) Uani 1 1 d .
O3 O -0.4138(3) 0.5020(3) 0.42636(10) 0.0459(5) Uani 1 1 d .
O4 O -0.8635(3) 0.0000 0.3333 0.0344(6) Uani 1 2 d S
H4 H -0.774(4) 0.070(4) 0.3483(14) 0.046(10) Uiso 1 1 d .
N1 N -0.1006(2) 0.0101(2) 0.41309(7) 0.0234(4) Uani 1 1 d .
H1 H -0.0409 -0.0111 0.3877 0.028 Uiso 1 1 calc R
N2 N -0.0076(3) 0.1806(2) 0.51182(9) 0.0242(4) Uani 1 1 d .
H2 H 0.0728 0.2283 0.5382 0.029 Uiso 1 1 calc R
N3 N -0.2960(2) -0.1125(3) 0.50835(9) 0.0247(4) Uani 1 1 d .
H3 H -0.3567 -0.2172 0.5226 0.030 Uiso 1 1 calc R
C1 C -0.0517(3) 0.1846(3) 0.41323(11) 0.0283(6) Uani 1 1 d .
H1A H -0.1506 0.1954 0.4146 0.034 Uiso 1 1 calc R
H1B H 0.0074 0.2360 0.3794 0.034 Uiso 1 1 calc R
C2 C 0.0576(3) 0.2734(3) 0.46126(11) 0.0272(6) Uani 1 1 d .
H2A H 0.1685 0.2903 0.4546 0.033 Uiso 1 1 calc R
H2B H 0.0672 0.3822 0.4651 0.033 Uiso 1 1 calc R
C3 C -0.1575(3) 0.1791(3) 0.53180(11) 0.0286(6) Uani 1 1 d .
H3A H -0.2023 0.2177 0.5029 0.034 Uiso 1 1 calc R
H3B H -0.1289 0.2545 0.5629 0.034 Uiso 1 1 calc R
C4 C -0.2861(3) 0.0071(4) 0.54900(11) 0.0298(6) Uani 1 1 d .
H4A H -0.2568 -0.0185 0.5846 0.036 Uiso 1 1 calc R
H4B H -0.3938 0.0004 0.5524 0.036 Uiso 1 1 calc R
C5 C -0.3727(3) -0.1048(3) 0.45661(10) 0.0287(6) Uani 1 1 d .
H5A H -0.3812 -0.0045 0.4564 0.034 Uiso 1 1 calc R
H5B H -0.4849 -0.1999 0.4546 0.034 Uiso 1 1 calc R
C6 C -0.2770(3) -0.1043(3) 0.40688(10) 0.0288(6) Uani 1 1 d .
H6A H -0.2955 -0.2160 0.4008 0.035 Uiso 1 1 calc R
H6B H -0.3177 -0.0730 0.3748 0.035 Uiso 1 1 calc R
C7 C -0.3676(4) 0.3612(4) 0.34504(12) 0.0442(7) 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'
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'
F F 0.0171 0.0103 '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
N3 Cu1 N3 95.10(12) 6_556 .
N3 Cu1 N2 177.36(9) 6_556 .
N3 Cu1 N2 83.45(8) . .
N3 Cu1 N2 83.45(8) 6_556 6_556
N3 Cu1 N2 177.36(9) . 6_556
N2 Cu1 N2 98.08(12) . 6_556
N3 Cu1 N1 102.92(8) 6_556 .
N3 Cu1 N1 80.98(8) . .
N2 Cu1 N1 79.06(8) . .
N2 Cu1 N1 97.18(8) 6_556 .
N3 Cu1 N1 80.97(8) 6_556 6_556
N3 Cu1 N1 102.92(8) . 6_556
N2 Cu1 N1 97.18(8) . 6_556
N2 Cu1 N1 79.06(8) 6_556 6_556
N1 Cu1 N1 174.33(10) . 6_556
O2 S1 O3 114.96(16) . .
O2 S1 O1 115.50(17) . .
O3 S1 O1 113.47(14) . .
O2 S1 C7 104.77(14) . .
O3 S1 C7 103.75(16) . .
O1 S1 C7 102.27(13) . .
C6 N1 C1 115.4(2) . .
C6 N1 Cu1 100.58(14) . .
C1 N1 Cu1 107.66(14) . .
C6 N1 H1 110.9 . .
C1 N1 H1 110.9 . .
Cu1 N1 H1 110.9 . .
C2 N2 C3 113.6(2) . .
C2 N2 Cu1 108.98(15) . .
C3 N2 Cu1 109.61(15) . .
C2 N2 H2 108.2 . .
C3 N2 H2 108.2 . .
Cu1 N2 H2 108.2 . .
C4 N3 C5 113.2(2) . .
C4 N3 Cu1 103.47(15) . .
C5 N3 Cu1 113.51(15) . .
C4 N3 H3 108.8 . .
C5 N3 H3 108.8 . .
Cu1 N3 H3 108.8 . .
N1 C1 C2 111.41(19) . .
N1 C1 H1A 109.3 . .
C2 C1 H1A 109.3 . .
N1 C1 H1B 109.3 . .
C2 C1 H1B 109.3 . .
H1A C1 H1B 108.0 . .
N2 C2 C1 111.7(2) . .
N2 C2 H2A 109.3 . .
C1 C2 H2A 109.3 . .
N2 C2 H2B 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
N2 C3 C4 110.5(2) . .
N2 C3 H3A 109.6 . .
C4 C3 H3A 109.6 . .
N2 C3 H3B 109.6 . .
C4 C3 H3B 109.6 . .
H3A C3 H3B 108.1 . .
N3 C4 C3 109.6(2) . .
N3 C4 H4A 109.8 . .
C3 C4 H4A 109.8 . .
N3 C4 H4B 109.8 . .
C3 C4 H4B 109.8 . .
H4A C4 H4B 108.2 . .
N3 C5 C6 113.1(2) . .
N3 C5 H5A 109.0 . .
C6 C5 H5A 109.0 . .
N3 C5 H5B 109.0 . .
C6 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
N1 C6 C5 111.6(2) . .
N1 C6 H6A 109.3 . .
C5 C6 H6A 109.3 . .
N1 C6 H6B 109.3 . .
C5 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
F2 C7 F3 110.4(3) . .
F2 C7 F1 107.0(3) . .
F3 C7 F1 106.0(3) . .
F2 C7 S1 111.5(2) . .
F3 C7 S1 111.7(2) . .
F1 C7 S1 109.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 2.053(2) 6_556
Cu1 N3 2.053(2) .
Cu1 N2 2.075(2) .
Cu1 N2 2.075(2) 6_556
Cu1 N1 2.3377(19) .
Cu1 N1 2.3378(19) 6_556
S1 O2 1.422(2) .
S1 O3 1.428(2) .
S1 O1 1.444(2) .
S1 C7 1.821(3) .
F1 C7 1.336(4) .
F2 C7 1.299(4) .
F3 C7 1.312(4) .
O4 H4 0.86(3) .
N1 C6 1.471(3) .
N1 C1 1.473(3) .
N1 H1 0.9300 .
N2 C2 1.475(3) .
N2 C3 1.492(3) .
N2 H2 0.9300 .
N3 C4 1.481(3) .
N3 C5 1.491(3) .
N3 H3 0.9300 .
C1 C2 1.523(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.524(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.526(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
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
O4 H4 O1 0.86(3) 1.97(3) 2.784(2) 158(3) .
N1 H1 O4 0.93 2.11 3.023(3) 166.3 1_655
N2 H2 O1 0.93 2.08 2.990(3) 167.3 6_566
N3 H3 O3 0.93 2.08 2.987(3) 163.2 6_456
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
N3 Cu1 N1 C6 63.36(15) 6_556
N3 Cu1 N1 C6 -29.84(15) .
N2 Cu1 N1 C6 -114.86(15) .
N2 Cu1 N1 C6 148.25(15) 6_556
N1 Cu1 N1 C6 -163.65(14) 6_556
N3 Cu1 N1 C1 -175.51(15) 6_556
N3 Cu1 N1 C1 91.29(16) .
N2 Cu1 N1 C1 6.27(15) .
N2 Cu1 N1 C1 -90.62(16) 6_556
N1 Cu1 N1 C1 -42.52(14) 6_556
N3 Cu1 N2 C2 -168.9(19) 6_556
N3 Cu1 N2 C2 -112.03(17) .
N2 Cu1 N2 C2 65.80(15) 6_556
N1 Cu1 N2 C2 -30.00(16) .
N1 Cu1 N2 C2 145.71(16) 6_556
N3 Cu1 N2 C3 -44(2) 6_556
N3 Cu1 N2 C3 12.81(16) .
N2 Cu1 N2 C3 -169.4(2) 6_556
N1 Cu1 N2 C3 94.84(17) .
N1 Cu1 N2 C3 -89.46(16) 6_556
N3 Cu1 N3 C4 142.59(18) 6_556
N2 Cu1 N3 C4 -35.19(15) .
N2 Cu1 N3 C4 -161(2) 6_556
N1 Cu1 N3 C4 -115.10(16) .
N1 Cu1 N3 C4 60.70(16) 6_556
N3 Cu1 N3 C5 -94.33(18) 6_556
N2 Cu1 N3 C5 87.89(19) .
N2 Cu1 N3 C5 -38(2) 6_556
N1 Cu1 N3 C5 7.98(17) .
N1 Cu1 N3 C5 -176.21(17) 6_556
C6 N1 C1 C2 129.6(2) .
Cu1 N1 C1 C2 18.3(2) .
C3 N2 C2 C1 -71.3(3) .
Cu1 N2 C2 C1 51.1(2) .
N1 C1 C2 N2 -45.9(3) .
C2 N2 C3 C4 134.7(2) .
Cu1 N2 C3 C4 12.6(2) .
C5 N3 C4 C3 -71.4(2) .
Cu1 N3 C4 C3 51.9(2) .
N2 C3 C4 N3 -43.7(3) .
C4 N3 C5 C6 133.4(2) .
Cu1 N3 C5 C6 15.8(3) .
C1 N1 C6 C5 -68.9(3) .
Cu1 N1 C6 C5 46.6(2) .
N3 C5 C6 N1 -45.7(3) .
O2 S1 C7 F2 -55.9(3) .
O3 S1 C7 F2 65.0(3) .
O1 S1 C7 F2 -176.8(3) .
O2 S1 C7 F3 180.0(3) .
O3 S1 C7 F3 -59.1(3) .
O1 S1 C7 F3 59.1(3) .
O2 S1 C7 F1 62.6(3) .
O3 S1 C7 F1 -176.5(2) .
O1 S1 C7 F1 -58.2(2) .
