#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:47:12 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179733 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/29/7002997.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_7002997
loop_
_publ_author_name
'Liu, Yan-Cheng'
'Chen, Zhen-Feng'
'Liu, Li-Min'
'Peng, Yan'
'Hong, Xue'
'Yang, Bin'
'Liu, Hua-Gang'
'Liang, Hong'
'Orvig, Chris'
_publ_section_title
;
 Divalent later transition metal complexes of the traditional chinese
 medicine (TCM) liriodenine: coordination chemistry, cytotoxicity and
 DNA binding studies
;
_journal_issue                   48
_journal_name_full               'Dalton Transactions'
_journal_page_first              10813
_journal_page_last               10823
_journal_paper_doi               10.1039/b912553a
_journal_year                    2009
_chemical_formula_sum            'C34 H18 Cl4 N2 O6 Zn2'
_chemical_formula_weight         823.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                99.3960(10)
_cell_angle_beta                 100.2240(10)
_cell_angle_gamma                93.1210(10)
_cell_formula_units_Z            1
_cell_length_a                   8.3086(8)
_cell_length_b                   9.2160(9)
_cell_length_c                   10.1726(10)
_cell_measurement_temperature    296(2)
_cell_volume                     753.49(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker CCD'
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3823
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    2.000
_exptl_absorpt_correction_T_max  0.7671
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0403
_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)+(0.0539P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                2042
_reflns_number_total             2624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912553a.txt
_cod_data_source_block           xb1129
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7002997
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.35990(6) 0.35663(5) 0.40669(4) 0.04429(19) Uani 1 1 d . . .
Cl1 Cl 0.39418(15) 0.61218(12) 0.41552(12) 0.0597(3) Uani 1 1 d . . .
Cl2 Cl 0.16257(14) 0.27509(13) 0.50402(11) 0.0582(3) Uani 1 1 d . . .
N1 N 0.4321(4) 0.1629(4) 0.2962(3) 0.0395(8) Uani 1 1 d . . .
O1 O 0.2276(4) 0.3472(3) 0.1988(3) 0.0527(8) Uani 1 1 d . . .
O2 O 0.3321(5) -0.4260(3) -0.1385(4) 0.0730(10) Uani 1 1 d . . .
O3 O 0.1716(4) -0.2585(3) -0.2303(3) 0.0590(8) Uani 1 1 d . . .
C1 C 0.5320(5) 0.0673(5) 0.3472(4) 0.0466(10) Uani 1 1 d . . .
H1 H 0.5976 0.0970 0.4325 0.056 Uiso 1 1 calc R . .
C2 C 0.5410(5) -0.0714(5) 0.2788(4) 0.0451(10) Uani 1 1 d . . .
H2 H 0.6106 -0.1342 0.3189 0.054 Uiso 1 1 calc R . .
C3 C 0.4501(5) -0.2639(5) 0.0751(4) 0.0470(10) Uani 1 1 d . . .
H3 H 0.5160 -0.3323 0.1101 0.056 Uiso 1 1 calc R . .
C4 C 0.3536(5) -0.2965(4) -0.0479(5) 0.0482(11) Uani 1 1 d . . .
C5 C 0.2524(5) -0.1939(4) -0.1060(4) 0.0413(9) Uani 1 1 d . . .
C6 C 0.2432(4) -0.0540(4) -0.0403(4) 0.0341(9) Uani 1 1 d . . .
C7 C 0.1417(4) 0.0549(4) -0.0951(4) 0.0337(8) Uani 1 1 d . . .
C8 C 0.0431(5) 0.0272(5) -0.2254(4) 0.0467(10) Uani 1 1 d . . .
H8 H 0.0412 -0.0637 -0.2812 0.056 Uiso 1 1 calc R . .
C9 C -0.0507(5) 0.1343(6) -0.2707(5) 0.0553(12) Uani 1 1 d . . .
H9 H -0.1151 0.1140 -0.3573 0.066 Uiso 1 1 calc R . .
C10 C -0.0519(5) 0.2707(5) -0.1914(5) 0.0555(12) Uani 1 1 d . . .
H10 H -0.1157 0.3417 -0.2239 0.067 Uiso 1 1 calc R . .
C11 C 0.0427(5) 0.2995(5) -0.0638(4) 0.0473(10) Uani 1 1 d . . .
H11 H 0.0425 0.3909 -0.0093 0.057 Uiso 1 1 calc R . .
C12 C 0.1396(5) 0.1940(4) -0.0141(4) 0.0362(9) Uani 1 1 d . . .
C13 C 0.2355(5) 0.2297(4) 0.1229(4) 0.0365(9) Uani 1 1 d . . .
C14 C 0.3423(5) 0.1202(4) 0.1720(4) 0.0349(9) Uani 1 1 d . . .
C15 C 0.3449(4) -0.0170(4) 0.0922(4) 0.0329(8) Uani 1 1 d . . .
C16 C 0.4468(5) -0.1201(4) 0.1493(4) 0.0399(10) Uani 1 1 d . . .
C17 C 0.2157(7) -0.4064(5) -0.2529(5) 0.0688(15) Uani 1 1 d . . .
H17A H 0.1194 -0.4750 -0.2648 0.083 Uiso 1 1 calc R . .
H17B H 0.2627 -0.4247 -0.3342 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
N1 Zn1 O1 75.78(11) . . ?
N1 Zn1 Cl2 104.40(9) . . ?
O1 Zn1 Cl2 101.25(9) . . ?
N1 Zn1 Cl1 137.69(9) . . ?
O1 Zn1 Cl1 85.81(8) . . ?
Cl2 Zn1 Cl1 116.53(5) . . ?
N1 Zn1 Cl1 93.71(9) . 2_666 ?
O1 Zn1 Cl1 154.27(9) . 2_666 ?
Cl2 Zn1 Cl1 104.12(5) . 2_666 ?
Cl1 Zn1 Cl1 86.68(4) . 2_666 ?
Zn1 Cl1 Zn1 93.32(4) . 2_666 ?
C14 N1 C1 117.9(3) . . ?
C14 N1 Zn1 114.2(2) . . ?
C1 N1 Zn1 126.4(3) . . ?
C13 O1 Zn1 113.5(2) . . ?
C4 O2 C17 107.2(3) . . ?
C5 O3 C17 107.2(3) . . ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C16 120.7(4) . . ?
C1 C2 H2 119.7 . . ?
C16 C2 H2 119.7 . . ?
C4 C3 C16 116.7(4) . . ?
C4 C3 H3 121.6 . . ?
C16 C3 H3 121.6 . . ?
C3 C4 O2 128.5(4) . . ?
C3 C4 C5 123.3(4) . . ?
O2 C4 C5 108.2(4) . . ?
O3 C5 C6 127.7(4) . . ?
O3 C5 C4 109.3(4) . . ?
C6 C5 C4 123.1(4) . . ?
C5 C6 C15 114.6(3) . . ?
C5 C6 C7 125.2(4) . . ?
C15 C6 C7 120.2(3) . . ?
C8 C7 C12 117.7(3) . . ?
C8 C7 C6 123.1(4) . . ?
C12 C7 C6 119.2(3) . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 121.9(4) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C9 118.7(4) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 121.1(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 120.3(4) . . ?
C11 C12 C13 118.8(4) . . ?
C7 C12 C13 121.0(3) . . ?
O1 C13 C12 122.1(3) . . ?
O1 C13 C14 119.7(3) . . ?
C12 C13 C14 118.2(3) . . ?
N1 C14 C15 124.2(3) . . ?
N1 C14 C13 115.0(3) . . ?
C15 C14 C13 120.8(3) . . ?
C14 C15 C16 117.6(4) . . ?
C14 C15 C6 120.4(3) . . ?
C16 C15 C6 122.0(3) . . ?
C2 C16 C3 122.8(4) . . ?
C2 C16 C15 116.9(4) . . ?
C3 C16 C15 120.3(4) . . ?
O2 C17 O3 108.0(3) . . ?
O2 C17 H17A 110.1 . . ?
O3 C17 H17A 110.1 . . ?
O2 C17 H17B 110.1 . . ?
O3 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.124(3) . ?
Zn1 O1 2.190(3) . ?
Zn1 Cl2 2.2177(12) . ?
Zn1 Cl1 2.3420(12) . ?
Zn1 Cl1 2.4460(12) 2_666 ?
Cl1 Zn1 2.4460(12) 2_666 ?
N1 C14 1.334(5) . ?
N1 C1 1.345(5) . ?
O1 C13 1.235(4) . ?
O2 C4 1.365(5) . ?
O2 C17 1.418(6) . ?
O3 C5 1.347(5) . ?
O3 C17 1.424(5) . ?
C1 C2 1.365(6) . ?
C1 H1 0.9300 . ?
C2 C16 1.397(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.339(6) . ?
C3 C16 1.418(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.429(6) . ?
C5 C6 1.365(5) . ?
C6 C15 1.436(5) . ?
C6 C7 1.461(5) . ?
C7 C8 1.405(5) . ?
C7 C12 1.409(5) . ?
C8 C9 1.378(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.397(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.453(5) . ?
C13 C14 1.470(5) . ?
C14 C15 1.389(5) . ?
C15 C16 1.432(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Zn1 Cl1 Zn1 -91.88(14) . . . 2_666 ?
O1 Zn1 Cl1 Zn1 -155.37(9) . . . 2_666 ?
Cl2 Zn1 Cl1 Zn1 104.14(5) . . . 2_666 ?
Cl1 Zn1 Cl1 Zn1 0.0 2_666 . . 2_666 ?
O1 Zn1 N1 C14 -12.1(3) . . . . ?
Cl2 Zn1 N1 C14 86.1(3) . . . . ?
Cl1 Zn1 N1 C14 -79.1(3) . . . . ?
Cl1 Zn1 N1 C14 -168.2(3) 2_666 . . . ?
O1 Zn1 N1 C1 -177.7(4) . . . . ?
Cl2 Zn1 N1 C1 -79.5(3) . . . . ?
Cl1 Zn1 N1 C1 115.2(3) . . . . ?
Cl1 Zn1 N1 C1 26.1(3) 2_666 . . . ?
N1 Zn1 O1 C13 10.0(3) . . . . ?
Cl2 Zn1 O1 C13 -92.2(3) . . . . ?
Cl1 Zn1 O1 C13 151.6(3) . . . . ?
Cl1 Zn1 O1 C13 78.2(3) 2_666 . . . ?
C14 N1 C1 C2 -1.9(6) . . . . ?
Zn1 N1 C1 C2 163.3(3) . . . . ?
N1 C1 C2 C16 1.1(6) . . . . ?
C16 C3 C4 O2 -179.0(4) . . . . ?
C16 C3 C4 C5 0.9(6) . . . . ?
C17 O2 C4 C3 179.0(5) . . . . ?
C17 O2 C4 C5 -0.8(5) . . . . ?
C17 O3 C5 C6 -177.7(4) . . . . ?
C17 O3 C5 C4 1.9(5) . . . . ?
C3 C4 C5 O3 179.4(4) . . . . ?
O2 C4 C5 O3 -0.7(5) . . . . ?
C3 C4 C5 C6 -0.9(7) . . . . ?
O2 C4 C5 C6 178.9(4) . . . . ?
O3 C5 C6 C15 -179.9(4) . . . . ?
C4 C5 C6 C15 0.5(6) . . . . ?
O3 C5 C6 C7 -0.4(7) . . . . ?
C4 C5 C6 C7 -180.0(4) . . . . ?
C5 C6 C7 C8 -1.4(6) . . . . ?
C15 C6 C7 C8 178.1(3) . . . . ?
C5 C6 C7 C12 177.8(4) . . . . ?
C15 C6 C7 C12 -2.7(5) . . . . ?
C12 C7 C8 C9 0.3(6) . . . . ?
C6 C7 C8 C9 179.6(4) . . . . ?
C7 C8 C9 C10 -0.1(7) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C10 C11 C12 C7 0.0(6) . . . . ?
C10 C11 C12 C13 -179.0(4) . . . . ?
C8 C7 C12 C11 -0.3(5) . . . . ?
C6 C7 C12 C11 -179.6(3) . . . . ?
C8 C7 C12 C13 178.7(3) . . . . ?
C6 C7 C12 C13 -0.6(5) . . . . ?
Zn1 O1 C13 C12 172.2(3) . . . . ?
Zn1 O1 C13 C14 -6.7(5) . . . . ?
C11 C12 C13 O1 3.7(6) . . . . ?
C7 C12 C13 O1 -175.3(4) . . . . ?
C11 C12 C13 C14 -177.5(4) . . . . ?
C7 C12 C13 C14 3.6(5) . . . . ?
C1 N1 C14 C15 0.3(6) . . . . ?
Zn1 N1 C14 C15 -166.7(3) . . . . ?
C1 N1 C14 C13 179.7(3) . . . . ?
Zn1 N1 C14 C13 12.7(4) . . . . ?
O1 C13 C14 N1 -4.0(5) . . . . ?
C12 C13 C14 N1 177.2(3) . . . . ?
O1 C13 C14 C15 175.5(4) . . . . ?
C12 C13 C14 C15 -3.4(5) . . . . ?
N1 C14 C15 C16 2.1(6) . . . . ?
C13 C14 C15 C16 -177.3(3) . . . . ?
N1 C14 C15 C6 179.6(3) . . . . ?
C13 C14 C15 C6 0.2(5) . . . . ?
C5 C6 C15 C14 -177.5(3) . . . . ?
C7 C6 C15 C14 2.9(5) . . . . ?
C5 C6 C15 C16 -0.1(5) . . . . ?
C7 C6 C15 C16 -179.7(3) . . . . ?
C1 C2 C16 C3 -179.1(4) . . . . ?
C1 C2 C16 C15 1.3(6) . . . . ?
C4 C3 C16 C2 180.0(4) . . . . ?
C4 C3 C16 C15 -0.5(6) . . . . ?
C14 C15 C16 C2 -2.8(5) . . . . ?
C6 C15 C16 C2 179.7(3) . . . . ?
C14 C15 C16 C3 177.6(3) . . . . ?
C6 C15 C16 C3 0.1(6) . . . . ?
C4 O2 C17 O3 2.0(5) . . . . ?
C5 O3 C17 O2 -2.4(5) . . . . ?
