#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/19/7151956.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_7151956
loop_
_publ_author_name
'Trávníček, Zdeněk'
'Novotná, Radka'
'Marek, Jaromír'
'Popa, Igor'
'Sipl, Michal'
_publ_section_title
;
 Transformations of the natural cytokinin N6-isopentenyladenine in
 aqueous acidic media: structural aspects.
;
_journal_issue                   16
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5703
_journal_page_last               5713
_journal_paper_doi               10.1039/c1ob05649b
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         'C20 H28 Cl8 N10 Zn3'
_chemical_formula_sum            'C20 H28 Cl8 N10 Zn3'
_chemical_formula_weight         888.23
_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                96.082(4)
_cell_angle_beta                 94.259(4)
_cell_angle_gamma                112.541(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3518(3)
_cell_length_b                   10.0642(5)
_cell_length_c                   21.5006(10)
_cell_measurement_reflns_used    15153
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.7910
_cell_measurement_theta_min      2.6550
_cell_volume                     1646.72(14)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3611
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur2 + CCD'
_diffrn_measurement_method       'rotation method, ω--scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0082
_diffrn_reflns_av_sigmaI/netI    0.0079
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11581
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    2.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5752
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0214
_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)+(0.0375P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                5592
_reflns_number_total             5752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ob05649b.txt
_cod_data_source_block           Travnicek2
_cod_original_cell_volume        1646.72(13)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7151956
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 0.69990(3) 0.33123(3) 0.082146(12) 0.01150(8) Uani 1 1 d . . .
Zn2 Zn 0.60769(4) 0.33127(3) 0.251629(13) 0.01605(8) Uani 1 1 d . . .
Zn3 Zn 0.69511(4) 0.57733(3) 0.412818(13) 0.01595(8) Uani 1 1 d . . .
Cl1 Cl 0.73094(8) 0.54841(6) 0.06154(3) 0.01897(13) Uani 1 1 d . . .
Cl2 Cl 0.80973(7) 0.19414(6) 0.02298(3) 0.01456(12) Uani 1 1 d . . .
Cl3 Cl 0.81141(8) 0.32389(7) 0.18251(3) 0.01801(13) Uani 1 1 d . . .
Cl4 Cl 0.40783(9) 0.40239(7) 0.21230(3) 0.02290(14) Uani 1 1 d . . .
Cl5 Cl 0.49631(9) 0.11413(7) 0.28347(3) 0.02229(14) Uani 1 1 d . . .
Cl6 Cl 0.81477(8) 0.51533(7) 0.32583(3) 0.02293(14) Uani 1 1 d . . .
Cl7 Cl 0.50130(9) 0.66811(7) 0.38573(3) 0.02399(14) Uani 1 1 d . . .
Cl8 Cl 0.92220(8) 0.71035(7) 0.48512(3) 0.02119(14) Uani 1 1 d . . .
N1 N 0.2694(3) -0.1427(2) 0.13962(9) 0.0123(4) Uani 1 1 d . . .
C2 C 0.1032(3) -0.1467(3) 0.13849(11) 0.0155(5) Uani 1 1 d . . .
H2 H 0.0213 -0.2257 0.1530 0.019 Uiso 1 1 calc R . .
N3 N 0.0481(3) -0.0518(2) 0.11925(10) 0.0171(4) Uani 1 1 d . . .
C4 C 0.1775(3) 0.0605(3) 0.10013(11) 0.0138(5) Uani 1 1 d . . .
C5 C 0.3487(3) 0.0785(2) 0.09956(11) 0.0118(5) Uani 1 1 d . . .
C6 C 0.3977(3) -0.0342(2) 0.11598(11) 0.0121(5) Uani 1 1 d . . .
N6 N 0.5498(3) -0.0393(2) 0.10760(10) 0.0146(4) Uani 1 1 d . . .
H6 H 0.6250 0.0311 0.0925 0.017 Uiso 1 1 calc R . .
N7 N 0.4396(2) 0.2046(2) 0.07522(9) 0.0123(4) Uani 1 1 d . . .
C8 C 0.3216(3) 0.2588(3) 0.06174(11) 0.0148(5) Uani 1 1 d . . .
H8 H 0.3461 0.3449 0.0449 0.018 Uiso 1 1 calc R . .
N9 N 0.1627(3) 0.1754(2) 0.07516(10) 0.0155(4) Uani 1 1 d . . .
H9 H 0.0690 0.1912 0.0692 0.019 Uiso 1 1 calc R . .
C9 C 0.5973(3) -0.1588(3) 0.12278(13) 0.0205(5) Uani 1 1 d D . .
H9A H 0.7225 -0.1235 0.1346 0.025 Uiso 1 1 calc R . .
H9B H 0.5646 -0.2336 0.0864 0.025 Uiso 1 1 calc R . .
C10 C 0.5016(3) -0.2203(3) 0.17697(12) 0.0185(5) Uani 1 1 d D . .
H10A H 0.5440 -0.1470 0.2141 0.022 Uiso 1 1 calc R . .
H10B H 0.5277 -0.3027 0.1863 0.022 Uiso 1 1 calc R . .
C11 C 0.3033(3) -0.2693(2) 0.16293(11) 0.0141(5) Uani 1 1 d D . .
C12 C 0.2248(3) -0.3008(3) 0.22434(12) 0.0206(5) Uani 1 1 d . . .
H12A H 0.2644 -0.3672 0.2429 0.031 Uiso 1 1 calc R . .
H12B H 0.0997 -0.3433 0.2157 0.031 Uiso 1 1 calc R . .
H12C H 0.2611 -0.2118 0.2530 0.031 Uiso 1 1 calc R . .
C13 C 0.2218(3) -0.4007(3) 0.11121(12) 0.0181(5) Uani 1 1 d . . .
H13A H 0.2806 -0.3803 0.0745 0.027 Uiso 1 1 calc R . .
H13B H 0.1003 -0.4207 0.1008 0.027 Uiso 1 1 calc R . .
H13C H 0.2334 -0.4838 0.1259 0.027 Uiso 1 1 calc R . .
N1A N 0.1524(3) 0.0933(2) 0.37840(10) 0.0166(4) Uani 1 1 d . . .
C2A C 0.1796(3) -0.0101(3) 0.40868(12) 0.0191(5) Uani 1 1 d . A .
H2A H 0.0895 -0.1020 0.4024 0.023 Uiso 1 1 calc R . .
N3A N 0.3194(3) 0.0069(2) 0.44557(10) 0.0177(4) Uani 1 1 d . . .
C4A C 0.4436(3) 0.1438(3) 0.45189(11) 0.0138(5) Uani 1 1 d . A .
C5A C 0.4299(3) 0.2584(3) 0.42601(11) 0.0138(5) Uani 1 1 d . . .
C6A C 0.2743(3) 0.2347(3) 0.38693(11) 0.0145(5) Uani 1 1 d . A .
N6A N 0.2450(3) 0.3356(3) 0.36080(10) 0.0196(5) Uani 1 1 d . . .
H6A H 0.316(4) 0.413(4) 0.3656(15) 0.023 Uiso 1 1 d . . .
N7A N 0.5840(3) 0.3800(2) 0.44302(9) 0.0154(4) Uani 1 1 d . A .
C8A C 0.6861(3) 0.3358(3) 0.47818(12) 0.0176(5) Uani 1 1 d . . .
H8A H 0.7991 0.3956 0.4964 0.021 Uiso 1 1 calc R A .
N9A N 0.6073(3) 0.1945(2) 0.48447(10) 0.0157(4) Uani 1 1 d . A .
H9A1 H 0.6515 0.1454 0.5051 0.019 Uiso 1 1 calc R . .
C9A C 0.0834(10) 0.3081(6) 0.3212(4) 0.0232(10) Uani 0.823(5) 1 d PD A 1
H9A2 H 0.1061 0.3743 0.2902 0.028 Uiso 0.823(5) 1 calc PR A 1
H9A3 H 0.0000 0.3243 0.3469 0.028 Uiso 0.823(5) 1 calc PR A 1
C10A C 0.0082(4) 0.1519(3) 0.28808(15) 0.0229(7) Uani 0.823(5) 1 d PD A 1
H10C H -0.1025 0.1321 0.2634 0.027 Uiso 0.823(5) 1 calc PR A 1
H10D H 0.0874 0.1388 0.2595 0.027 Uiso 0.823(5) 1 calc PR A 1
C11A C -0.0196(10) 0.0439(5) 0.3362(3) 0.0165(9) Uani 0.823(5) 1 d PD A 1
C12A C -0.1615(4) 0.0370(5) 0.37602(16) 0.0261(8) Uani 0.823(5) 1 d P A 1
H12D H -0.1351 0.1316 0.3989 0.039 Uiso 0.823(5) 1 calc PR A 1
H12E H -0.1695 -0.0306 0.4052 0.039 Uiso 0.823(5) 1 calc PR A 1
H12F H -0.2708 0.0054 0.3495 0.039 Uiso 0.823(5) 1 calc PR A 1
C13A C -0.0612(5) -0.1061(4) 0.29664(17) 0.0280(8) Uani 0.823(5) 1 d P A 1
H13D H -0.1016 -0.1810 0.3228 0.042 Uiso 0.823(5) 1 calc PR A 1
H13E H 0.0425 -0.1068 0.2804 0.042 Uiso 0.823(5) 1 calc PR A 1
H13F H -0.1502 -0.1234 0.2623 0.042 Uiso 0.823(5) 1 calc PR A 1
C9B C 0.097(5) 0.334(4) 0.315(2) 0.0232(10) Uani 0.177 1 d PD A 2
H9B1 H 0.1100 0.3070 0.2712 0.028 Uiso 0.177(5) 1 calc PR A 2
H9B2 H 0.0829 0.4256 0.3194 0.028 Uiso 0.177(5) 1 calc PR A 2
C10B C -0.047(2) 0.2143(16) 0.3394(7) 0.0229(7) Uani 0.177 1 d PD A 2
H10E H -0.0484 0.2423 0.3839 0.027 Uiso 0.177(5) 1 calc PR A 2
H10F H -0.1594 0.1986 0.3170 0.027 Uiso 0.177(5) 1 calc PR A 2
C11B C -0.014(6) 0.074(3) 0.3297(19) 0.0165(9) Uani 0.177 1 d PD A 2
C12B C 0.009(2) 0.0186(19) 0.2728(7) 0.0261(8) Uani 0.177 1 d P A 2
H12G H 0.0349 -0.0655 0.2767 0.039 Uiso 0.177(5) 1 calc PR A 2
H12H H 0.1046 0.0906 0.2572 0.039 Uiso 0.177(5) 1 calc PR A 2
H12I H -0.0954 -0.0084 0.2440 0.039 Uiso 0.177(5) 1 calc PR A 2
C13B C -0.169(2) -0.043(2) 0.3635(8) 0.0280(8) Uani 0.177 1 d P A 2
H13G H -0.2813 -0.0494 0.3458 0.042 Uiso 0.177(5) 1 calc PR A 2
H13H H -0.1521 -0.0105 0.4080 0.042 Uiso 0.177(5) 1 calc PR A 2
H13I H -0.1642 -0.1372 0.3562 0.042 Uiso 0.177(5) 1 calc PR A 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Zn1 Cl1 108.60(6) . . ?
N7 Zn1 Cl2 104.23(6) . . ?
Cl1 Zn1 Cl2 120.95(2) . . ?
N7 Zn1 Cl3 104.90(6) . . ?
Cl1 Zn1 Cl3 115.27(3) . . ?
Cl2 Zn1 Cl3 101.30(2) . . ?
Cl4 Zn2 Cl5 113.49(3) . . ?
Cl4 Zn2 Cl6 111.02(3) . . ?
Cl5 Zn2 Cl6 114.94(3) . . ?
Cl4 Zn2 Cl3 114.13(2) . . ?
Cl5 Zn2 Cl3 107.35(2) . . ?
Cl6 Zn2 Cl3 94.48(2) . . ?
N7A Zn3 Cl7 112.70(6) . . ?
N7A Zn3 Cl8 105.75(6) . . ?
Cl7 Zn3 Cl8 118.86(3) . . ?
N7A Zn3 Cl6 100.82(6) . . ?
Cl7 Zn3 Cl6 111.38(3) . . ?
Cl8 Zn3 Cl6 105.56(3) . . ?
Zn1 Cl3 Zn2 108.30(2) . . ?
Zn3 Cl6 Zn2 112.88(3) . . ?
C2 N1 C6 120.9(2) . . ?
C2 N1 C11 117.72(19) . . ?
C6 N1 C11 121.19(19) . . ?
N3 C2 N1 126.9(2) . . ?
N3 C2 H2 116.6 . . ?
N1 C2 H2 116.6 . . ?
C2 N3 C4 112.2(2) . . ?
N3 C4 N9 127.2(2) . . ?
N3 C4 C5 126.8(2) . . ?
N9 C4 C5 106.0(2) . . ?
C4 C5 N7 109.8(2) . . ?
C4 C5 C6 118.4(2) . . ?
N7 C5 C6 131.4(2) . . ?
N6 C6 N1 122.2(2) . . ?
N6 C6 C5 123.5(2) . . ?
N1 C6 C5 114.2(2) . . ?
C6 N6 C9 123.2(2) . . ?
C6 N6 H6 118.4 . . ?
C9 N6 H6 118.4 . . ?
C8 N7 C5 104.61(19) . . ?
C8 N7 Zn1 120.56(16) . . ?
C5 N7 Zn1 131.93(15) . . ?
N7 C8 N9 112.3(2) . . ?
N7 C8 H8 123.8 . . ?
N9 C8 H8 123.8 . . ?
C8 N9 C4 107.34(19) . . ?
C8 N9 H9 126.3 . . ?
C4 N9 H9 126.3 . . ?
N6 C9 C10 108.1(2) . . ?
N6 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
N6 C9 H9B 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C9 C10 C11 112.8(2) . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C13 111.6(2) . . ?
C12 C11 C10 108.1(2) . . ?
C13 C11 C10 112.5(2) . . ?
C12 C11 N1 109.63(19) . . ?
C13 C11 N1 107.78(18) . . ?
C10 C11 N1 107.21(18) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2A N1A C6A 121.3(2) . . ?
C2A N1A C11A 116.1(2) . . ?
C6A N1A C11A 122.5(2) . . ?
C2A N1A C11B 127.7(10) . . ?
C6A N1A C11B 110.9(10) . . ?
N3A C2A N1A 126.6(2) . . ?
N3A C2A H2A 116.7 . . ?
N1A C2A H2A 116.7 . . ?
C2A N3A C4A 112.6(2) . . ?
N3A C4A N9A 127.0(2) . . ?
N3A C4A C5A 126.5(2) . . ?
N9A C4A C5A 106.5(2) . . ?
C4A C5A N7A 109.3(2) . . ?
C4A C5A C6A 118.7(2) . . ?
N7A C5A C6A 131.9(2) . . ?
N6A C6A N1A 121.6(2) . . ?
N6A C6A C5A 124.2(2) . . ?
N1A C6A C5A 114.2(2) . . ?
C6A N6A C9A 122.9(3) . . ?
C6A N6A C9B 133.4(12) . . ?
C6A N6A H6A 119(2) . . ?
C9A N6A H6A 118(2) . . ?
C9B N6A H6A 107(3) . . ?
C8A N7A C5A 105.0(2) . . ?
C8A N7A Zn3 118.01(17) . . ?
C5A N7A Zn3 135.43(16) . . ?
N7A C8A N9A 112.2(2) . . ?
N7A C8A H8A 123.9 . . ?
N9A C8A H8A 123.9 . . ?
C8A N9A C4A 107.1(2) . . ?
C8A N9A H9A1 126.5 . . ?
C4A N9A H9A1 126.5 . . ?
N6A C9A C10A 109.4(5) . . ?
N6A C9A H9A2 109.8 . . ?
C10A C9A H9A2 109.8 . . ?
N6A C9A H9A3 109.8 . . ?
C10A C9A H9A3 109.8 . . ?
H9A2 C9A H9A3 108.2 . . ?
C11A C10A C9A 111.0(4) . . ?
C11A C10A H10C 109.4 . . ?
C9A C10A H10C 109.4 . . ?
C11A C10A H10D 109.4 . . ?
C9A C10A H10D 109.4 . . ?
H10C C10A H10D 108.0 . . ?
C13A C11A C10A 105.6(4) . . ?
C13A C11A N1A 110.4(4) . . ?
C10A C11A N1A 106.4(4) . . ?
C13A C11A C12A 110.9(5) . . ?
C10A C11A C12A 114.2(4) . . ?
N1A C11A C12A 109.2(4) . . ?
N6A C9B C10B 96(2) . . ?
N6A C9B H9B1 112.6 . . ?
C10B C9B H9B1 112.6 . . ?
N6A C9B H9B2 112.6 . . ?
C10B C9B H9B2 112.6 . . ?
H9B1 C9B H9B2 110.1 . . ?
C11B C10B C9B 109(3) . . ?
C11B C10B H10E 109.9 . . ?
C9B C10B H10E 109.9 . . ?
C11B C10B H10F 109.9 . . ?
C9B C10B H10F 109.9 . . ?
H10E C10B H10F 108.3 . . ?
C13B C11B C10B 104(2) . . ?
C13B C11B N1A 98.8(19) . . ?
C10B C11B N1A 108(2) . . ?
C13B C11B C12B 114(2) . . ?
C10B C11B C12B 122(2) . . ?
N1A C11B C12B 107(2) . . ?
C11B C12B H12G 109.5 . . ?
C11B C12B H12H 109.5 . . ?
H12G C12B H12H 109.5 . . ?
C11B C12B H12I 109.5 . . ?
H12G C12B H12I 109.5 . . ?
H12H C12B H12I 109.5 . . ?
C11B C13B H13G 109.5 . . ?
C11B C13B H13H 109.5 . . ?
H13G C13B H13H 109.5 . . ?
C11B C13B H13I 109.5 . . ?
H13G C13B H13I 109.5 . . ?
H13H C13B H13I 109.5 . . ?
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 N7 2.040(2) . ?
Zn1 Cl1 2.1975(6) . ?
Zn1 Cl2 2.2660(6) . ?
Zn1 Cl3 2.3059(6) . ?
Zn2 Cl4 2.2018(7) . ?
Zn2 Cl5 2.2278(7) . ?
Zn2 Cl6 2.3399(7) . ?
Zn2 Cl3 2.3576(6) . ?
Zn3 N7A 2.044(2) . ?
Zn3 Cl7 2.2137(7) . ?
Zn3 Cl8 2.2316(7) . ?
Zn3 Cl6 2.3227(7) . ?
N1 C2 1.371(3) . ?
N1 C6 1.379(3) . ?
N1 C11 1.532(3) . ?
C2 N3 1.299(3) . ?
C2 H2 0.9300 . ?
N3 C4 1.357(3) . ?
C4 N9 1.368(3) . ?
C4 C5 1.372(3) . ?
C5 N7 1.386(3) . ?
C5 C6 1.414(3) . ?
C6 N6 1.316(3) . ?
N6 C9 1.463(3) . ?
N6 H6 0.8600 . ?
N7 C8 1.325(3) . ?
C8 N9 1.343(3) . ?
C8 H8 0.9300 . ?
N9 H9 0.8600 . ?
C9 C10 1.514(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.531(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.527(3) . ?
C11 C13 1.528(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N1A C2A 1.364(3) . ?
N1A C6A 1.379(3) . ?
N1A C11A 1.516(8) . ?
N1A C11B 1.61(4) . ?
C2A N3A 1.304(3) . ?
C2A H2A 0.9300 . ?
N3A C4A 1.355(3) . ?
C4A N9A 1.367(3) . ?
C4A C5A 1.372(3) . ?
C5A N7A 1.384(3) . ?
C5A C6A 1.417(3) . ?
C6A N6A 1.303(3) . ?
N6A C9A 1.455(9) . ?
N6A C9B 1.52(5) . ?
N6A H6A 0.77(3) . ?
N7A C8A 1.327(3) . ?
C8A N9A 1.345(3) . ?
C8A H8A 0.9300 . ?
N9A H9A1 0.8600 . ?
C9A C10A 1.520(7) . ?
C9A H9A2 0.9700 . ?
C9A H9A3 0.9700 . ?
C10A C11A 1.545(4) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11A C13A 1.551(7) . ?
C11A C12A 1.497(7) . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C9B C10B 1.519(10) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B C11B 1.538(9) . ?
C10B H10E 0.9700 . ?
C10B H10F 0.9700 . ?
C11B C13B 1.65(4) . ?
C11B C12B 1.35(4) . ?
C12B H12G 0.9600 . ?
C12B H12H 0.9600 . ?
C12B H12I 0.9600 . ?
C13B H13G 0.9600 . ?
C13B H13H 0.9600 . ?
C13B H13I 0.9600 . ?
