data_2203349
loop_
_publ_author_name
'Elguja B. Miminoshvili'
'Alexandre N. Sobolev'
'Ketevan E. Miminoshvili'
'Tamara N. Sakvarelidze'
_publ_section_title
;
Bis(piperidinium) trans-dichlorobis(3,5-dinitrobenzoato)zincate(II)
;
_journal_issue                 3
_journal_name_full             'Acta Crystallographica, Section E'
_journal_page_first            m319
_journal_page_last             m321
_journal_volume                60
_journal_year                  2004
_chemical_formula_iupac        '(C5 H12 N)2 [Zn Cl2 (C7 H3 N2 O6)2]'
_chemical_formula_moiety       '2C5 H12 N1 1+, C14 H6 Cl2 N4 O12 Zn 2-'
_chemical_formula_sum          'C24 H30 Cl2 N6 O12 Zn'
_chemical_formula_weight       730.81
_chemical_melting_point        190
_chemical_name_common          ?
_chemical_name_systematic      
;
;
_symmetry_cell_setting         Triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens difmap
_atom_sites_solution_primary   direct
_atom_sites_solution_secondary difmap
_audit_creation_method         SHELXL-97
_cell_angle_alpha              97.04(2)
_cell_angle_beta               91.47(2)
_cell_angle_gamma              94.66(2)
_cell_formula_units_Z          2
_cell_length_a                 9.786(3)
_cell_length_b                 10.550(4)
_cell_length_c                 15.603(5)
_cell_measurement_reflns_used  12
_cell_measurement_temperature  293(2)
_cell_measurement_theta_max    14.8
_cell_measurement_theta_min    12.2
_cell_volume                   1592.4(9)
_computing_cell_refinement     'P3 Diffractometer Control Software'
_computing_data_collection
'P3 Diffractometer Control Software (Nicolet, 1985)'
_computing_data_reduction      'PROFIT (Streltsov & Zavodnik, 1989)'
_computing_molecular_graphics  SHELXTL
_computing_publication_material SHELXTL
_computing_structure_refinement SHELXTL
_computing_structure_solution  'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature    293(2)
_diffrn_measured_fraction_theta_full 0.737
_diffrn_measured_fraction_theta_max 0.737
_diffrn_measurement_device     'Nicolet P3'
_diffrn_measurement_method     \w-2\q
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source       'normal-focus sealed tube'
_diffrn_radiation_type         MoK\a
_diffrn_radiation_wavelength   0.71069
_diffrn_reflns_av_R_equivalents 0.0000
_diffrn_reflns_av_sigmaI/netI  0.0257
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_l_max     16
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_number          3096
_diffrn_reflns_theta_full      22.54
_diffrn_reflns_theta_max       22.54
_diffrn_reflns_theta_min       1.95
_diffrn_standards_decay_%      2.5
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time ?
_diffrn_standards_number       3
_exptl_absorpt_coefficient_mu  1.007
_exptl_absorpt_correction_T_max 0.9060
_exptl_absorpt_correction_T_min 0.8240
_exptl_absorpt_correction_type psi-scan
_exptl_absorpt_process_details '(XEMP; Nicolet, 1985)'
_exptl_crystal_colour          'pale yellow'
_exptl_crystal_density_diffrn  1.524
_exptl_crystal_density_meas    'not measured'
_exptl_crystal_density_method  'not measured'
_exptl_crystal_description     Prism
_exptl_crystal_F_000           752
_exptl_crystal_size_max        0.20
_exptl_crystal_size_mid        0.18
_exptl_crystal_size_min        0.10
_refine_diff_density_max       0.279
_refine_diff_density_min       -0.234
_refine_ls_extinction_coef     0.0011(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method   SHELXTL
_refine_ls_goodness_of_fit_ref 1.041
_refine_ls_hydrogen_treatment  constr
_refine_ls_matrix_type         full
_refine_ls_number_parameters   407
_refine_ls_number_reflns       3096
_refine_ls_number_restraints   0
_refine_ls_restrained_S_all    1.041
_refine_ls_R_factor_all        0.0322
_refine_ls_R_factor_gt         0.0322
_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/[\s^2^(Fo^2^)+(0.0475P)^2^+1.2282P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        0.0845
_refine_ls_wR_factor_ref       0.0845
_reflns_number_gt              3096
_reflns_number_total           3096
_reflns_threshold_expression   I>2sigma(I)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zn 0.19855(4) 0.47824(4) 0.22472(3) 0.04079(18) Uani d . 1 . . Zn
Cl1 0.00135(11) 0.48581(10) 0.29614(6) 0.0560(3) Uani d . 1 . . Cl
Cl2 0.17995(11) 0.34105(9) 0.10126(6) 0.0561(3) Uani d . 1 . . Cl
C1A 0.5009(4) 0.3674(3) 0.3957(2) 0.0405(9) Uani d . 1 . . C
C2A 0.5299(4) 0.2766(4) 0.4490(2) 0.0496(10) Uani d . 1 . . C
H2A 0.4714 0.2026 0.4489 0.059 Uiso calc R 1 . . H
C3A 0.6461(4) 0.2970(4) 0.5021(2) 0.0521(10) Uani d . 1 . . C
N3A 0.6767(6) 0.2015(5) 0.5595(3) 0.0824(12) Uani d . 1 . . N
O31A 0.5895(6) 0.1202(6) 0.5674(4) 0.202(3) Uani d . 1 . . O
O32A 0.7836(5) 0.2100(4) 0.5970(3) 0.1174(15) Uani d . 1 . . O
C4A 0.7370(4) 0.4035(4) 0.5041(2) 0.0534(11) Uani d . 1 . . C
H4A 0.8157 0.4152 0.5398 0.064 Uiso calc R 1 . . H
C5A 0.7054(4) 0.4921(4) 0.4505(2) 0.0473(10) Uani d . 1 . . C
N5A 0.7963(4) 0.6121(4) 0.4536(3) 0.0690(10) Uani d . 1 . . N
O51A 0.8984(4) 0.6234(4) 0.5014(2) 0.0994(12) Uani d . 1 . . O
O52A 0.7638(4) 0.6907(3) 0.4088(3) 0.0982(12) Uani d . 1 . . O
C6A 0.5901(4) 0.4761(3) 0.3969(2) 0.0435(9) Uani d . 1 . . C
H6A 0.5721 0.5382 0.3617 0.052 Uiso calc R 1 . . H
C7A 0.3716(4) 0.3503(4) 0.3391(2) 0.0475(10) Uani d . 1 . . C
O71A 0.3501(3) 0.4456(3) 0.30027(17) 0.0580(7) Uani d . 1 . . O
O72A 0.2983(3) 0.2493(3) 0.3352(2) 0.0757(9) Uani d . 1 . . O
N1A 0.0135(4) 0.1926(3) 0.3246(3) 0.0753(11) Uani d . 1 . . N
H1AA -0.0119 0.2725 0.3234 0.090 Uiso calc R 1 . . H
H1AB 0.1031 0.1987 0.3404 0.090 Uiso calc R 1 . . H
C8A -0.0676(5) 0.1292(5) 0.3889(3) 0.0863(17) Uani d . 1 . . C
H8AA -0.0457 0.1742 0.4462 0.104 Uiso calc R 1 . . H
H8AB -0.1646 0.1333 0.3765 0.104 Uiso calc R 1 . . H
C9A -0.0384(8) -0.0043(5) 0.3871(4) 0.118(2) Uani d . 1 . . C
H9AA -0.0963 -0.0442 0.4275 0.142 Uiso calc R 1 . . H
H9AB 0.0563 -0.0075 0.4061 0.142 Uiso calc R 1 . . H
C10A -0.0608(8) -0.0772(5) 0.3016(4) 0.111(2) Uani d . 1 . . C
H10A -0.1570 -0.0813 0.2840 0.133 Uiso calc R 1 . . H
H10B -0.0357 -0.1641 0.3030 0.133 Uiso calc R 1 . . H
C11A 0.0232(6) -0.0144(7) 0.2400(4) 0.104(2) Uani d . 1 . . C
H11A 0.0069 -0.0618 0.1828 0.125 Uiso calc R 1 . . H
H11B 0.1193 -0.0163 0.2560 0.125 Uiso calc R 1 . . H
C12A -0.0072(6) 0.1197(6) 0.2370(3) 0.0961(19) Uani d . 1 . . C
H12A -0.1012 0.1221 0.2165 0.115 Uiso calc R 1 . . H
H12B 0.0528 0.1586 0.1972 0.115 Uiso calc R 1 . . H
C1B 0.2877(4) 0.8398(3) 0.1413(2) 0.0389(9) Uani d . 1 . . C
C2B 0.2491(4) 0.9009(3) 0.0718(2) 0.0460(9) Uani d . 1 . . C
H2BA 0.1772 0.8652 0.0342 0.055 Uiso calc R 1 . . H
C3B 0.3191(5) 1.0155(4) 0.0597(2) 0.0530(10) Uani d . 1 . . C
N3B 0.2848(6) 1.0759(4) -0.0178(3) 0.0862(14) Uani d . 1 . . N
O31B 0.1788(7) 1.0389(5) -0.0565(3) 0.167(3) Uani d . 1 . . O
O32B 0.3661(5) 1.1595(4) -0.0380(2) 0.1089(14) Uani d . 1 . . O
C4B 0.4211(4) 1.0752(4) 0.1156(3) 0.0550(11) Uani d . 1 . . C
H4BA 0.4654 1.1538 0.1072 0.066 Uiso calc R 1 . . H
C5B 0.4546(4) 1.0142(3) 0.1841(3) 0.0492(10) Uani d . 1 . . C
N5B 0.5653(4) 1.0753(4) 0.2460(3) 0.0721(11) Uani d . 1 . . N
O51B 0.6235(4) 1.1761(3) 0.2317(3) 0.1065(13) Uani d . 1 . . O
O52B 0.5922(4) 1.0235(4) 0.3076(3) 0.1045(13) Uani d . 1 . . O
C6B 0.3917(4) 0.8976(3) 0.1983(2) 0.0427(9) Uani d . 1 . . C
H6BA 0.4185 0.8582 0.2454 0.051 Uiso calc R 1 . . H
C7B 0.2138(4) 0.7124(3) 0.1545(2) 0.0420(9) Uani d . 1 . . C
O71B 0.2752(3) 0.6495(2) 0.20483(17) 0.0520(7) Uani d . 1 . . O
O72B 0.1029(3) 0.6806(2) 0.11521(18) 0.0556(7) Uani d . 1 . . O
N1B -0.1632(4) 0.5776(5) 0.0970(2) 0.0818(14) Uani d . 1 . . N
H1BA -0.0743 0.6014 0.1111 0.098 Uiso calc R 1 . . H
H1BB -0.1830 0.6072 0.0468 0.098 Uiso calc R 1 . . H
C8B -0.1835(5) 0.4359(5) 0.0842(3) 0.0776(15) Uani d . 1 . . C
H8BA -0.1538 0.4025 0.1361 0.093 Uiso calc R 1 . . H
H8BB -0.1285 0.4025 0.0371 0.093 Uiso calc R 1 . . H
C9B -0.3308(5) 0.3935(5) 0.0639(3) 0.0692(13) Uani d . 1 . . C
H9BA -0.3437 0.3008 0.0594 0.083 Uiso calc R 1 . . H
H9BB -0.3573 0.4189 0.0086 0.083 Uiso calc R 1 . . H
C10B -0.4203(5) 0.4503(4) 0.1319(3) 0.0698(13) Uani d . 1 . . C
H10C -0.4017 0.4166 0.1857 0.084 Uiso calc R 1 . . H
H10D -0.5158 0.4261 0.1148 0.084 Uiso calc R 1 . . H
C11B -0.3962(5) 0.5930(4) 0.1455(4) 0.0751(14) Uani d . 1 . . C
H11C -0.4500 0.6264 0.1932 0.090 Uiso calc R 1 . . H
H11D -0.4272 0.6271 0.0941 0.090 Uiso calc R 1 . . H
C12B -0.2483(5) 0.6375(4) 0.1647(3) 0.0660(13) Uani d . 1 . . C
H12C -0.2356 0.7300 0.1671 0.079 Uiso calc R 1 . . H
H12D -0.2201 0.6146 0.2204 0.079 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn 0.0377(3) 0.0432(3) 0.0428(3) -0.00016(18) -0.00489(18) 0.01447(18)
Cl1 0.0477(7) 0.0720(7) 0.0505(6) 0.0092(5) 0.0057(4) 0.0127(5)
Cl2 0.0663(8) 0.0543(6) 0.0476(6) 0.0046(5) 0.0033(5) 0.0064(4)
C1A 0.034(3) 0.053(2) 0.0353(19) 0.0088(18) 0.0003(16) 0.0056(16)
C2A 0.050(3) 0.054(2) 0.046(2) 0.0041(19) 0.0001(19) 0.0113(18)
C3A 0.053(3) 0.065(3) 0.042(2) 0.016(2) -0.004(2) 0.0148(19)
N3A 0.085(4) 0.097(3) 0.071(3) 0.013(3) -0.019(2) 0.036(2)
O31A 0.169(5) 0.212(6) 0.245(7) -0.064(5) -0.099(5) 0.182(6)
O32A 0.115(4) 0.142(4) 0.106(3) 0.038(3) -0.044(3) 0.050(3)
C4A 0.045(3) 0.077(3) 0.038(2) 0.019(2) -0.0059(18) -0.001(2)
C5A 0.038(3) 0.058(2) 0.042(2) 0.0012(19) 0.0050(18) -0.0050(18)
N5A 0.066(3) 0.074(3) 0.060(2) -0.010(2) 0.001(2) -0.006(2)
O51A 0.083(3) 0.119(3) 0.083(2) -0.035(2) -0.028(2) -0.007(2)
O52A 0.094(3) 0.072(2) 0.127(3) -0.018(2) -0.011(2) 0.027(2)
C6A 0.043(3) 0.052(2) 0.0363(19) 0.0104(19) 0.0018(17) 0.0051(16)
C7A 0.039(3) 0.056(3) 0.048(2) 0.006(2) -0.0029(18) 0.0067(19)
O71A 0.0497(19) 0.0705(18) 0.0573(17) 0.0097(14) -0.0145(13) 0.0221(14)
O72A 0.052(2) 0.077(2) 0.099(2) -0.0110(17) -0.0281(17) 0.0283(18)
N1A 0.063(3) 0.050(2) 0.109(3) -0.0103(18) -0.019(2) 0.007(2)
C8A 0.080(4) 0.097(4) 0.067(3) -0.031(3) 0.020(3) -0.030(3)
C9A 0.194(7) 0.080(4) 0.079(4) -0.012(4) -0.023(4) 0.026(3)
C10A 0.163(7) 0.058(3) 0.107(5) 0.009(4) -0.030(5) 0.005(3)
C11A 0.068(4) 0.133(6) 0.098(4) 0.023(4) -0.002(3) -0.052(4)
C12A 0.082(4) 0.147(6) 0.062(3) -0.028(4) 0.008(3) 0.045(3)
C1B 0.034(3) 0.0390(19) 0.044(2) 0.0035(16) 0.0040(17) 0.0064(16)
C2B 0.052(3) 0.042(2) 0.043(2) 0.0043(18) 0.0014(18) 0.0039(16)
C3B 0.068(3) 0.045(2) 0.049(2) 0.013(2) 0.012(2) 0.0143(18)
N3B 0.148(5) 0.058(3) 0.059(3) 0.018(3) 0.012(3) 0.021(2)
O31B 0.255(7) 0.123(4) 0.119(4) -0.047(4) -0.107(4) 0.065(3)
O32B 0.154(4) 0.087(3) 0.105(3) 0.033(2) 0.052(3) 0.062(2)
C4B 0.054(3) 0.038(2) 0.075(3) 0.0004(19) 0.019(2) 0.013(2)
C5B 0.036(3) 0.040(2) 0.069(3) -0.0012(18) 0.0024(19) 0.0015(19)
N5B 0.051(3) 0.052(2) 0.111(3) -0.0107(19) -0.008(2) 0.008(2)
O51B 0.078(3) 0.068(2) 0.168(4) -0.0324(19) -0.029(2) 0.023(2)
O52B 0.089(3) 0.094(3) 0.124(3) -0.026(2) -0.051(2) 0.023(2)
C6B 0.036(3) 0.040(2) 0.053(2) 0.0031(17) 0.0002(18) 0.0097(17)
C7B 0.037(3) 0.039(2) 0.049(2) 0.0001(18) 0.0055(19) 0.0044(17)
O71B 0.0451(18) 0.0438(14) 0.0690(17) -0.0043(12) -0.0103(13) 0.0223(13)
O72B 0.041(2) 0.0545(16) 0.0690(18) -0.0125(13) -0.0102(15) 0.0122(13)
N1B 0.041(3) 0.147(4) 0.053(2) -0.046(2) -0.0148(18) 0.032(2)
C8B 0.047(4) 0.121(5) 0.057(3) 0.007(3) 0.004(2) -0.020(3)
C9B 0.049(4) 0.081(3) 0.073(3) -0.012(2) 0.006(2) 0.002(2)
C10B 0.046(3) 0.067(3) 0.097(3) -0.006(2) 0.019(3) 0.016(2)
C11B 0.050(4) 0.060(3) 0.118(4) 0.009(2) 0.000(3) 0.020(3)
C12B 0.069(4) 0.056(3) 0.073(3) 0.002(2) -0.011(3) 0.014(2)
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O71A Zn O71B . . 95.36(11) no
O71A Zn Cl1 . . 111.18(9) no
O71B Zn Cl1 . . 111.90(9) no
O71A Zn Cl2 . . 112.25(9) no
O71B Zn Cl2 . . 111.61(9) no
Cl1 Zn Cl2 . . 113.26(5) no
C6A C1A C2A . . 119.0(3) no
C6A C1A C7A . . 120.3(3) no
C2A C1A C7A . . 120.7(3) no
C3A C2A C1A . . 119.4(4) no
C4A C3A C2A . . 122.9(4) no
C4A C3A N3A . . 117.5(4) no
C2A C3A N3A . . 119.6(4) no
O32A N3A O31A . . 122.6(5) no
O32A N3A C3A . . 120.0(5) no
O31A N3A C3A . . 117.4(5) no
C3A C4A C5A . . 116.4(4) no
C6A C5A C4A . . 122.7(4) no
C6A C5A N5A . . 118.7(4) no
C4A C5A N5A . . 118.6(4) no
O52A N5A O51A . . 125.1(4) no
O52A N5A C5A . . 117.6(4) no
O51A N5A C5A . . 117.3(4) no
C5A C6A C1A . . 119.7(3) no
O72A C7A O71A . . 126.6(4) no
O72A C7A C1A . . 119.0(3) no
O71A C7A C1A . . 114.4(3) no
C7A O71A Zn . . 131.7(3) no
C12A N1A C8A . . 111.2(3) no
C9A C8A N1A . . 111.0(5) no
C8A C9A C10A . . 112.9(5) no
C9A C10A C11A . . 109.0(5) no
C10A C11A C12A . . 112.4(5) no
C11A C12A N1A . . 109.7(4) no
C6B C1B C2B . . 119.4(3) no
C6B C1B C7B . . 121.1(3) no
C2B C1B C7B . . 119.5(3) no
C3B C2B C1B . . 118.8(4) no
C4B C3B C2B . . 122.8(4) no
C4B C3B N3B . . 118.4(4) no
C2B C3B N3B . . 118.8(4) no
O31B N3B O32B . . 124.5(5) no
O31B N3B C3B . . 117.8(5) no
O32B N3B C3B . . 117.8(5) no
C5B C4B C3B . . 116.9(3) no
C4B C5B C6B . . 123.1(4) no
C4B C5B N5B . . 118.6(4) no
C6B C5B N5B . . 118.3(4) no
O52B N5B O51B . . 123.3(4) no
O52B N5B C5B . . 118.7(4) no
O51B N5B C5B . . 118.0(4) no
C5B C6B C1B . . 118.9(3) no
O72B C7B O71B . . 127.2(3) no
O72B C7B C1B . . 117.9(3) no
O71B C7B C1B . . 114.9(3) no
C7B O71B Zn . . 120.4(2) no
C12B N1B C8B . . 113.5(3) no
N1B C8B C9B . . 110.1(4) no
C8B C9B C10B . . 111.4(4) no
C9B C10B C11B . . 111.1(4) no
C10B C11B C12B . . 112.3(4) no
N1B C12B C11B . . 110.0(4) no
C3A C2A H2A . . 120.3 no
C1A C2A H2A . . 120.3 no
C3A C4A H4A . . 121.8 no
C5A C4A H4A . . 121.8 no
C5A C6A H6A . . 120.2 no
C1A C6A H6A . . 120.2 no
C12A N1A H1AA . . 109.4 no
C8A N1A H1AA . . 109.4 no
C12A N1A H1AB . . 109.4 no
C8A N1A H1AB . . 109.4 no
H1AA N1A H1AB . . 108.0 no
C9A C8A H8AA . . 109.4 no
N1A C8A H8AA . . 109.4 no
C9A C8A H8AB . . 109.4 no
N1A C8A H8AB . . 109.4 no
H8AA C8A H8AB . . 108.0 no
C8A C9A H9AA . . 109.0 no
C10A C9A H9AA . . 109.0 no
C8A C9A H9AB . . 109.0 no
C10A C9A H9AB . . 109.0 no
H9AA C9A H9AB . . 107.8 no
C9A C10A H10A . . 109.9 no
C11A C10A H10A . . 109.9 no
C9A C10A H10B . . 109.9 no
C11A C10A H10B . . 109.9 no
H10A C10A H10B . . 108.3 no
C10A C11A H11A . . 109.1 no
C12A C11A H11A . . 109.1 no
C10A C11A H11B . . 109.1 no
C12A C11A H11B . . 109.1 no
H11A C11A H11B . . 107.8 no
C11A C12A H12A . . 109.7 no
N1A C12A H12A . . 109.7 no
C11A C12A H12B . . 109.7 no
N1A C12A H12B . . 109.7 no
H12A C12A H12B . . 108.2 no
C3B C2B H2BA . . 120.6 no
C1B C2B H2BA . . 120.6 no
C5B C4B H4BA . . 121.5 no
C3B C4B H4BA . . 121.5 no
C5B C6B H6BA . . 120.5 no
C1B C6B H6BA . . 120.5 no
C12B N1B H1BA . . 108.9 no
C8B N1B H1BA . . 108.9 no
C12B N1B H1BB . . 108.9 no
C8B N1B H1BB . . 108.9 no
H1BA N1B H1BB . . 107.7 no
N1B C8B H8BA . . 109.6 no
C9B C8B H8BA . . 109.6 no
N1B C8B H8BB . . 109.6 no
C9B C8B H8BB . . 109.6 no
H8BA C8B H8BB . . 108.1 no
C8B C9B H9BA . . 109.3 no
C10B C9B H9BA . . 109.3 no
C8B C9B H9BB . . 109.3 no
C10B C9B H9BB . . 109.3 no
H9BA C9B H9BB . . 108.0 no
C9B C10B H10C . . 109.4 no
C11B C10B H10C . . 109.4 no
C9B C10B H10D . . 109.4 no
C11B C10B H10D . . 109.4 no
H10C C10B H10D . . 108.0 no
C10B C11B H11C . . 109.1 no
C12B C11B H11C . . 109.1 no
C10B C11B H11D . . 109.1 no
C12B C11B H11D . . 109.1 no
H11C C11B H11D . . 107.9 no
N1B C12B H12C . . 109.7 no
C11B C12B H12C . . 109.7 no
N1B C12B H12D . . 109.7 no
C11B C12B H12D . . 109.7 no
H12C C12B H12D . . 108.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn Cl1 . 2.2550(10) no
Zn Cl2 . 2.2570(10) no
Zn O71A . 1.950(3) no
Zn O71B . 1.963(2) no
C1A C6A . 1.381(5) no
C1A C2A . 1.384(5) no
C1A C7A . 1.510(5) no
C2A C3A . 1.377(5) no
C3A C4A . 1.372(6) no
C3A N3A . 1.471(5) no
N3A O32A . 1.177(5) no
N3A O31A . 1.180(6) no
C4A C5A . 1.376(5) no
C5A C6A . 1.374(5) no
C5A N5A . 1.482(5) no
N5A O52A . 1.204(5) no
N5A O51A . 1.220(5) no
C7A O72A . 1.229(5) no
C7A O71A . 1.265(4) no
N1A C12A . 1.484(6) no
N1A C8A . 1.486(6) no
C8A C9A . 1.457(7) no
C9A C10A . 1.458(8) no
C10A C11A . 1.466(8) no
C11A C12A . 1.475(8) no
C1B C6B . 1.385(5) no
C1B C2B . 1.386(5) no
C1B C7B . 1.513(5) no
C2B C3B . 1.376(5) no
C3B C4B . 1.369(6) no
C3B N3B . 1.477(5) no
N3B O31B . 1.199(6) no
N3B O32B . 1.216(5) no
C4B C5B . 1.359(5) no
C5B C6B . 1.376(5) no
C5B N5B . 1.485(5) no
N5B O52B . 1.195(5) no
N5B O51B . 1.213(5) no
C7B O72B . 1.233(4) no
C7B O71B . 1.260(4) no
N1B C12B . 1.474(6) no
N1B C8B . 1.480(6) no
C8B C9B . 1.488(6) no
C9B C10B . 1.493(6) no
C10B C11B . 1.493(6) no
C11B C12B . 1.496(6) no
C2A H2A . 0.93 no
C4A H4A . 0.93 no
C6A H6A . 0.93 no
N1A H1AA . 0.90 no
N1A H1AB . 0.90 no
C8A H8AA . 0.97 no
C8A H8AB . 0.97 no
C9A H9AA . 0.97 no
C9A H9AB . 0.97 no
C10A H10A . 0.97 no
C10A H10B . 0.97 no
C11A H11A . 0.97 no
C11A H11B . 0.97 no
C12A H12A . 0.97 no
C12A H12B . 0.97 no
C2B H2BA . 0.93 no
C4B H4BA . 0.93 no
C6B H6BA . 0.93 no
N1B H1BA . 0.90 no
N1B H1BB . 0.90 no
C8B H8BA . 0.97 no
C8B H8BB . 0.97 no
C9B H9BA . 0.97 no
C9B H9BB . 0.97 no
C10B H10C . 0.97 no
C10B H10D . 0.97 no
C11B H11C . 0.97 no
C11B H11D . 0.97 no
C12B H12C . 0.97 no
C12B H12D . 0.97 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1A H1AB O72A . 0.90 1.95 2.799(5) 157
N1A H1AA Cl1 . 0.90 2.33 3.189(4) 159
N1B H1BA O72B . 0.90 1.86 2.734(4) 163
N1B H1BB Cl2 2_565 0.90 2.44 3.313(4) 164
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6A C1A C2A C3A . . . . 0.4(5) no
C7A C1A C2A C3A . . . . -177.8(3) no
N3A C3A C2A C1A . . . . 179.3(4) no
C4A C3A C2A C1A . . . . -0.9(6) no
C2A C3A N3A O31A . . . . -11.3(8) no
C2A C3A N3A O32A . . . . 170.6(5) no
C4A C3A N3A O31A . . . . 169.0(6) no
C4A C3A N3A O32A . . . . -9.2(7) no
C5A C4A C3A C2A . . . . 0.9(6) no
C5A C4A C3A N3A . . . . -179.3(4) no
N5A C5A C4A C3A . . . . 176.8(3) no
C6A C5A C4A C3A . . . . -0.4(6) no
O51A N5A C5A C4A . . . . 3.1(6) no
O51A N5A C5A C6A . . . . -179.6(4) no
O52A N5A C5A C4A . . . . -177.0(4) no
O52A N5A C5A C6A . . . . 0.3(6) no
C5A C6A C1A C2A . . . . 0.1(5) no
C5A C6A C1A C7A . . . . 178.2(3) no
C4A C5A C6A C1A . . . . 0.0(5) no
N5A C5A C6A C1A . . . . -177.3(3) no
C2A C1A C7A O71A . . . . 173.2(3) no
C2A C1A C7A O72A . . . . -6.3(5) no
C6A C1A C7A O71A . . . . -4.9(5) no
C6A C1A C7A O72A . . . . 175.6(4) no
Cl1 Zn O71A C7A . . . . 64.0(4) no
Cl2 Zn O71A C7A . . . . -64.1(4) no
O71B Zn O71A C7A . . . . 180.0(3) no
Zn O71A C7A C1A . . . . -177.0(2) no
Zn O71A C7A O72A . . . . 2.5(6) no
C9A C8A N1A C12A . . . . 53.8(6) no
N1A C8A C9A C10A . . . . -55.6(7) no
C8A C9A C10A C11A . . . . 56.7(8) no
C9A C10A C11A C12A . . . . -57.7(7) no
C8A N1A C12A C11A . . . . -54.3(6) no
N1A C12A C11A C10A . . . . 57.2(6) no
C6B C1B C2B C3B . . . . 2.5(5) no
C7B C1B C2B C3B . . . . -178.7(3) no
N3B C3B C2B C1B . . . . 175.6(3) no
C4B C3B C2B C1B . . . . -3.3(6) no
C2B C3B N3B O31B . . . . 16.2(7) no
C2B C3B N3B O32B . . . . -163.7(4) no
C4B C3B N3B O31B . . . . -164.8(5) no
C4B C3B N3B O32B . . . . 15.3(6) no
C5B C4B C3B C2B . . . . 1.9(6) no
C5B C4B C3B N3B . . . . -177.0(4) no
N5B C5B C4B C3B . . . . 179.7(4) no
C6B C5B C4B C3B . . . . 0.3(6) no
O51B N5B C5B C4B . . . . -1.7(6) no
O51B N5B C5B C6B . . . . 177.7(4) no
O52B N5B C5B C4B . . . . 177.9(4) no
O52B N5B C5B C6B . . . . -2.7(6) no
C5B C6B C1B C2B . . . . -0.4(5) no
C5B C6B C1B C7B . . . . -179.2(3) no
C4B C5B C6B C1B . . . . -1.0(6) no
N5B C5B C6B C1B . . . . 179.6(3) no
C2B C1B C7B O71B . . . . 163.4(3) no
C2B C1B C7B O72B . . . . -15.8(5) no
C6B C1B C7B O71B . . . . -17.8(5) no
C6B C1B C7B O72B . . . . 163.0(3) no
C7B O71B Zn Cl1 . . . . -67.3(3) no
C7B O71B Zn Cl2 . . . . 60.8(3) no
C7B O71B Zn O71A . . . . 177.3(3) no
C1B C7B O71B Zn . . . . -176.8(2) no
O72B C7B O71B Zn . . . . 2.3(5) no
C12B N1B C8B C9B . . . . 56.5(5) no
C10B C9B C8B N1B . . . . -55.3(5) no
C11B C10B C9B C8B . . . . 54.9(6) no
C12B C11B C10B C9B . . . . -54.1(6) no
C11B C12B N1B C8B . . . . -55.1(5) no
C10B C11B C12B N1B . . . . 53.4(5) no