#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:20:13 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180388 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/57/7205736.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_7205736
loop_
_publ_author_name
'Pochodylo, Amy L.'
'LaDuca, Robert L.'
_publ_section_title
;
 Topological diversity in zinc coordination polymers with 5-substituted
 isophthalate and bis(4-pyridylmethyl)piperazine ligands
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2249
_journal_paper_doi               10.1039/c0ce00715c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C32 H29 Cl N6 O13 Zn2'
_chemical_formula_weight         871.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-09-29 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.5850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1267(2)
_cell_length_b                   28.8702(4)
_cell_length_c                   9.67690(10)
_cell_measurement_reflns_used    29746
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      1.68
_cell_volume                     3381.26(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            29746
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_T_max  0.8025
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6160
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0305
_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)+(0.0400P)²+2.3502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                5288
_reflns_number_total             6160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00715c.txt
_cod_data_source_block           p21c
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7205736
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.80194(2) 0.140739(10) 0.67666(3) 0.01910(9) Uani 1 1 d . . .
Zn2 Zn 1.17637(2) 0.095737(10) 0.62639(3) 0.02134(9) Uani 1 1 d . . .
O1 O 0.89123(13) 0.15282(6) 0.52348(18) 0.0222(4) Uani 1 1 d . . .
O2 O 0.82666(15) 0.15913(7) -0.12949(18) 0.0277(4) Uani 1 1 d . . .
O3 O 0.98148(17) 0.19419(7) -0.1875(2) 0.0348(5) Uani 1 1 d . . .
O4 O 1.24084(16) 0.24963(7) 0.1891(2) 0.0388(5) Uani 1 1 d . . .
O5 O 1.22762(17) 0.22180(9) 0.3934(2) 0.0466(6) Uani 1 1 d . . .
O13 O 1.10648(13) 0.06912(6) 1.45797(18) 0.0243(4) Uani 1 1 d . . .
O7 O 1.22203(13) 0.09813(6) 1.30843(19) 0.0261(4) Uani 1 1 d . . .
O8 O 0.74613(14) 0.01345(7) 1.28512(19) 0.0283(4) Uani 1 1 d . . .
O9 O 0.69508(15) 0.01815(8) 1.0680(2) 0.0375(5) Uani 1 1 d . . .
O10 O 0.76616(14) 0.12576(7) 0.3636(2) 0.0314(5) Uani 1 1 d . . .
O11 O 1.12566(16) 0.16194(7) 0.6360(2) 0.0326(5) Uani 1 1 d D . .
H11A H 1.0739(19) 0.1709(10) 0.689(3) 0.039 Uiso 1 1 d D . .
H11B H 1.1771(19) 0.1833(9) 0.646(3) 0.039 Uiso 1 1 d D . .
O12 O 0.95608(14) 0.08221(7) 0.73591(19) 0.0281(4) Uani 1 1 d . . .
O6 O 1.13348(13) 0.07282(6) 0.80541(18) 0.0242(4) Uani 1 1 d . . .
N5 N 0.31958(16) -0.30847(7) 0.8840(2) 0.0204(5) Uani 1 1 d . . .
N3 N 0.52566(16) -0.15938(7) 0.9295(2) 0.0199(4) Uani 1 1 d . . .
N4 N 0.56457(16) -0.08460(7) 0.7409(2) 0.0171(4) Uani 1 1 d D . .
H4N H 0.6321(15) -0.0891(9) 0.717(3) 0.021 Uiso 1 1 d D . .
N1 N 0.71266(15) 0.08089(7) 0.6854(2) 0.0181(4) Uani 1 1 d . . .
Cl1 Cl 1.36132(5) 0.10176(2) 0.63561(7) 0.02918(16) Uani 1 1 d . . .
C1 C 0.9523(2) 0.18377(8) 0.0508(3) 0.0207(5) Uani 1 1 d . . .
C2 C 1.0527(2) 0.20499(8) 0.0906(3) 0.0227(6) Uani 1 1 d . . .
H2 H 1.0976 0.2181 0.0238 0.027 Uiso 1 1 calc R . .
C3 C 1.0847(2) 0.20632(9) 0.2296(3) 0.0214(5) Uani 1 1 d . . .
C4 C 1.02176(19) 0.18798(8) 0.3305(3) 0.0207(5) Uani 1 1 d . . .
H4 H 1.0466 0.1896 0.4255 0.025 Uiso 1 1 calc R . .
C5 C 0.92194(19) 0.16725(8) 0.2907(3) 0.0176(5) Uani 1 1 d . . .
C6 C 0.88748(19) 0.16520(8) 0.1503(3) 0.0192(5) Uani 1 1 d . . .
H6 H 0.8190 0.1510 0.1226 0.023 Uiso 1 1 calc R . .
C7 C 0.9189(2) 0.17925(9) -0.1012(3) 0.0245(6) Uani 1 1 d . . .
N6 N 1.19139(17) 0.22745(8) 0.2749(2) 0.0269(5) Uani 1 1 d . . .
C9 C 0.85168(19) 0.14649(8) 0.3987(3) 0.0195(5) Uani 1 1 d . . .
C10 C 0.87550(18) 0.03920(8) 1.1355(3) 0.0181(5) Uani 1 1 d . . .
C11 C 0.95094(19) 0.04669(8) 1.2462(3) 0.0189(5) Uani 1 1 d . . .
H11 H 0.9329 0.0399 1.3382 0.023 Uiso 1 1 calc R . .
C12 C 1.05431(18) 0.06452(8) 1.2192(2) 0.0166(5) Uani 1 1 d . . .
C13 C 1.08013(19) 0.07223(8) 1.0825(3) 0.0183(5) Uani 1 1 d . . .
H13 H 1.1517 0.0831 1.0640 0.022 Uiso 1 1 calc R . .
C14 C 1.00261(19) 0.06417(8) 0.9726(3) 0.0176(5) Uani 1 1 d . . .
C15 C 0.89795(19) 0.04828(8) 0.9995(3) 0.0191(5) Uani 1 1 d . . .
H15 H 0.8430 0.0437 0.9264 0.023 Uiso 1 1 calc R . .
N2 N 0.76459(16) 0.02227(7) 1.1657(2) 0.0225(5) Uani 1 1 d . . .
C17 C 1.13556(19) 0.07821(8) 1.3372(3) 0.0191(5) Uani 1 1 d . . .
C18 C 1.0302(2) 0.07393(8) 0.8254(3) 0.0200(5) Uani 1 1 d . . .
C19 C 0.42878(19) -0.31465(9) 0.8792(3) 0.0218(5) Uani 1 1 d . . .
H19 H 0.4545 -0.3433 0.8448 0.026 Uiso 1 1 calc R . .
C20 C 0.5060(2) -0.28156(9) 0.9216(3) 0.0228(6) Uani 1 1 d . . .
H20 H 0.5826 -0.2877 0.9161 0.027 Uiso 1 1 calc R . .
C21 C 0.3584(2) -0.23335(9) 0.9804(3) 0.0322(7) Uani 1 1 d . . .
H21 H 0.3309 -0.2054 1.0169 0.039 Uiso 1 1 calc R . .
C22 C 0.4714(2) -0.23962(8) 0.9720(3) 0.0218(5) Uani 1 1 d . . .
C23 C 0.2865(2) -0.26788(9) 0.9358(3) 0.0321(7) Uani 1 1 d . . .
H23 H 0.2096 -0.2628 0.9418 0.039 Uiso 1 1 calc R . .
C24 C 0.5525(2) -0.20135(9) 1.0113(3) 0.0248(6) Uani 1 1 d . . .
H24A H 0.5498 -0.1943 1.1112 0.030 Uiso 1 1 calc R . .
H24B H 0.6283 -0.2117 0.9944 0.030 Uiso 1 1 calc R . .
C25 C 0.6025(2) -0.12197(8) 0.9696(3) 0.0228(5) Uani 1 1 d . . .
H25A H 0.6781 -0.1307 0.9464 0.027 Uiso 1 1 calc R . .
H25B H 0.6031 -0.1169 1.0708 0.027 Uiso 1 1 calc R . .
C26 C 0.5683(2) -0.07768(9) 0.8943(3) 0.0227(5) Uani 1 1 d . . .
H26A H 0.4945 -0.0680 0.9219 0.027 Uiso 1 1 calc R . .
H26B H 0.6216 -0.0528 0.9209 0.027 Uiso 1 1 calc R . .
C27 C 0.4952(2) -0.12582(9) 0.6996(3) 0.0238(6) Uani 1 1 d . . .
H27A H 0.5006 -0.1319 0.5996 0.029 Uiso 1 1 calc R . .
H27B H 0.4170 -0.1192 0.7156 0.029 Uiso 1 1 calc R . .
C28 C 0.5323(2) -0.16805(9) 0.7813(3) 0.0258(6) Uani 1 1 d . . .
H28A H 0.4849 -0.1947 0.7531 0.031 Uiso 1 1 calc R . .
H28B H 0.6094 -0.1758 0.7617 0.031 Uiso 1 1 calc R . .
C29 C 0.51915(19) -0.04327(8) 0.6617(3) 0.0211(5) Uani 1 1 d . . .
H29A H 0.5099 -0.0514 0.5623 0.025 Uiso 1 1 calc R . .
H29B H 0.4451 -0.0359 0.6935 0.025 Uiso 1 1 calc R . .
C30 C 0.59052(19) -0.00090(8) 0.6775(3) 0.0184(5) Uani 1 1 d . . .
C31 C 0.56966(19) 0.03412(9) 0.7708(3) 0.0218(5) Uani 1 1 d . . .
H31 H 0.5125 0.0307 0.8328 0.026 Uiso 1 1 calc R . .
C32 C 0.63262(19) 0.07397(9) 0.7726(3) 0.0220(5) Uani 1 1 d . . .
H32 H 0.6187 0.0974 0.8382 0.026 Uiso 1 1 calc R . .
C33 C 0.7347(2) 0.04694(8) 0.5969(3) 0.0208(5) Uani 1 1 d . . .
H33 H 0.7925 0.0513 0.5363 0.025 Uiso 1 1 calc R . .
C34 C 0.6765(2) 0.00575(9) 0.5902(3) 0.0215(5) Uani 1 1 d . . .
H34 H 0.6949 -0.0178 0.5270 0.026 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
O1 Zn1 O2 129.13(8) . 1_556 ?
O1 Zn1 N1 120.73(8) . . ?
O2 Zn1 N1 103.88(8) 1_556 . ?
O1 Zn1 N5 94.35(8) . 2_656 ?
O2 Zn1 N5 97.99(8) 1_556 2_656 ?
N1 Zn1 N5 103.51(8) . 2_656 ?
O13 Zn2 O6 118.82(7) 1_554 . ?
O13 Zn2 O11 107.17(8) 1_554 . ?
O6 Zn2 O11 100.47(8) . . ?
O13 Zn2 Cl1 116.43(5) 1_554 . ?
O6 Zn2 Cl1 108.14(5) . . ?
O11 Zn2 Cl1 103.41(6) . . ?
C9 O1 Zn1 120.29(15) . . ?
C7 O2 Zn1 114.20(16) . 1_554 ?
C17 O13 Zn2 123.91(16) . 1_556 ?
Zn2 O11 H11A 123(2) . . ?
Zn2 O11 H11B 117(2) . . ?
H11A O11 H11B 105(2) . . ?
C18 O6 Zn2 116.26(16) . . ?
C19 N5 C23 116.6(2) . . ?
C19 N5 Zn1 124.45(17) . 2_646 ?
C23 N5 Zn1 118.94(16) . 2_646 ?
C25 N3 C28 108.20(19) . . ?
C25 N3 C24 110.47(19) . . ?
C28 N3 C24 111.2(2) . . ?
C26 N4 C27 110.64(19) . . ?
C26 N4 C29 112.77(19) . . ?
C27 N4 C29 108.26(18) . . ?
C26 N4 H4N 108.4(18) . . ?
C27 N4 H4N 109.2(17) . . ?
C29 N4 H4N 107.5(17) . . ?
C33 N1 C32 118.4(2) . . ?
C33 N1 Zn1 117.69(16) . . ?
C32 N1 Zn1 123.95(17) . . ?
C6 C1 C2 120.0(2) . . ?
C6 C1 C7 120.9(2) . . ?
C2 C1 C7 119.0(2) . . ?
C3 C2 C1 118.0(2) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 123.0(2) . . ?
C2 C3 N6 119.4(2) . . ?
C4 C3 N6 117.6(2) . . ?
C3 C4 C5 118.8(2) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 C9 120.0(2) . . ?
C6 C5 C9 120.5(2) . . ?
C1 C6 C5 120.7(2) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
O3 C7 O2 125.4(2) . . ?
O3 C7 C1 119.2(2) . . ?
O2 C7 C1 115.4(2) . . ?
O5 N6 O4 122.9(2) . . ?
O5 N6 C3 119.0(2) . . ?
O4 N6 C3 118.1(2) . . ?
O10 C9 O1 126.1(2) . . ?
O10 C9 C5 120.3(2) . . ?
O1 C9 C5 113.6(2) . . ?
C11 C10 C15 123.2(2) . . ?
C11 C10 N2 117.7(2) . . ?
C15 C10 N2 119.1(2) . . ?
C10 C11 C12 118.1(2) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 C17 120.4(2) . . ?
C13 C12 C17 119.9(2) . . ?
C14 C13 C12 121.0(2) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 C18 119.8(2) . . ?
C13 C14 C18 120.7(2) . . ?
C10 C15 C14 118.5(2) . . ?
C10 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
O8 N2 O9 123.4(2) . . ?
O8 N2 C10 118.7(2) . . ?
O9 N2 C10 117.9(2) . . ?
O7 C17 O13 126.1(2) . . ?
O7 C17 C12 118.1(2) . . ?
O13 C17 C12 115.8(2) . . ?
O12 C18 O6 125.2(2) . . ?
O12 C18 C14 120.3(2) . . ?
O6 C18 C14 114.5(2) . . ?
N5 C19 C20 123.4(2) . . ?
N5 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
C22 C20 C19 119.7(2) . . ?
C22 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C23 C21 C22 119.6(2) . . ?
C23 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C20 C22 C21 117.3(2) . . ?
C20 C22 C24 121.5(2) . . ?
C21 C22 C24 121.2(2) . . ?
N5 C23 C21 123.4(2) . . ?
N5 C23 H23 118.3 . . ?
C21 C23 H23 118.3 . . ?
N3 C24 C22 110.3(2) . . ?
N3 C24 H24A 109.6 . . ?
C22 C24 H24A 109.6 . . ?
N3 C24 H24B 109.6 . . ?
C22 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
N3 C25 C26 110.2(2) . . ?
N3 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
N3 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
N4 C26 C25 110.8(2) . . ?
N4 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
N4 C27 C28 111.1(2) . . ?
N4 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
N4 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
N3 C28 C27 110.1(2) . . ?
N3 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
N3 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 N4 113.84(19) . . ?
C30 C29 H29A 108.8 . . ?
N4 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
N4 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C34 117.8(2) . . ?
C31 C30 C29 122.2(2) . . ?
C34 C30 C29 119.9(2) . . ?
C32 C31 C30 119.5(2) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
N1 C32 C31 122.5(2) . . ?
N1 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
N1 C33 C34 122.5(2) . . ?
N1 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C33 C34 C30 119.3(2) . . ?
C33 C34 H34 120.4 . . ?
C30 C34 H34 120.4 . . ?
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 O1 1.9215(17) . ?
Zn1 O2 1.9546(18) 1_556 ?
Zn1 N1 2.044(2) . ?
Zn1 N5 2.135(2) 2_656 ?
Zn2 O13 1.9474(17) 1_554 ?
Zn2 O6 1.9550(17) . ?
Zn2 O11 2.012(2) . ?
Zn2 Cl1 2.2457(6) . ?
O1 C9 1.285(3) . ?
O2 C7 1.275(3) . ?
O3 C7 1.240(3) . ?
O4 N6 1.233(3) . ?
O5 N6 1.213(3) . ?
O13 C17 1.269(3) . ?
O7 C17 1.243(3) . ?
O8 N2 1.218(3) . ?
O9 N2 1.232(3) . ?
O10 C9 1.227(3) . ?
O11 H11A 0.876(17) . ?
O11 H11B 0.879(17) . ?
O12 C18 1.232(3) . ?
O6 C18 1.280(3) . ?
N5 C19 1.340(3) . ?
N5 C23 1.345(3) . ?
N5 Zn1 2.135(2) 2_646 ?
N3 C25 1.463(3) . ?
N3 C28 1.464(3) . ?
N3 C24 1.472(3) . ?
N4 C26 1.496(3) . ?
N4 C27 1.497(3) . ?
N4 C29 1.503(3) . ?
N4 H4N 0.875(17) . ?
N1 C33 1.340(3) . ?
N1 C32 1.340(3) . ?
C1 C6 1.388(3) . ?
C1 C2 1.395(4) . ?
C1 C7 1.506(4) . ?
C2 C3 1.377(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(3) . ?
C3 N6 1.472(3) . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(3) . ?
C5 C9 1.513(3) . ?
C6 H6 0.9500 . ?
C10 C11 1.382(3) . ?
C10 C15 1.385(3) . ?
C10 N2 1.477(3) . ?
C11 C12 1.395(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(3) . ?
C12 C17 1.513(3) . ?
C13 C14 1.394(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(3) . ?
C14 C18 1.510(3) . ?
C15 H15 0.9500 . ?
C19 C20 1.382(4) . ?
C19 H19 0.9500 . ?
C20 C22 1.381(4) . ?
C20 H20 0.9500 . ?
C21 C23 1.376(4) . ?
C21 C22 1.389(4) . ?
C21 H21 0.9500 . ?
C22 C24 1.512(3) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.516(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.506(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.501(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.389(4) . ?
C30 C34 1.396(3) . ?
C31 C32 1.380(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.382(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
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
N4 H4N O7 0.875(17) 1.819(17) 2.689(3) 172(3) 3_757
O11 H11A O3 0.876(17) 1.816(18) 2.686(3) 172(3) 1_556
O11 H11B O4 0.879(17) 2.12(2) 2.940(3) 156(3) 4_566
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
O2 Zn1 O1 C9 -165.57(16) 1_556 . . . ?
N1 Zn1 O1 C9 46.9(2) . . . . ?
N5 Zn1 O1 C9 -61.59(18) 2_656 . . . ?
O13 Zn2 O6 C18 -54.54(19) 1_554 . . . ?
O11 Zn2 O6 C18 61.84(18) . . . . ?
Cl1 Zn2 O6 C18 169.82(16) . . . . ?
O1 Zn1 N1 C33 12.7(2) . . . . ?
O2 Zn1 N1 C33 -141.88(17) 1_556 . . . ?
N5 Zn1 N1 C33 116.19(18) 2_656 . . . ?
O1 Zn1 N1 C32 -166.23(17) . . . . ?
O2 Zn1 N1 C32 39.2(2) 1_556 . . . ?
N5 Zn1 N1 C32 -62.7(2) 2_656 . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C7 C1 C2 C3 -176.2(2) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C1 C2 C3 N6 178.5(2) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
N6 C3 C4 C5 -179.0(2) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C3 C4 C5 C9 179.5(2) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
C7 C1 C6 C5 176.4(2) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C9 C5 C6 C1 -179.3(2) . . . . ?
Zn1 O2 C7 O3 12.6(3) 1_554 . . . ?
Zn1 O2 C7 C1 -166.25(16) 1_554 . . . ?
C6 C1 C7 O3 -176.4(2) . . . . ?
C2 C1 C7 O3 0.4(4) . . . . ?
C6 C1 C7 O2 2.6(3) . . . . ?
C2 C1 C7 O2 179.4(2) . . . . ?
C2 C3 N6 O5 -167.9(2) . . . . ?
C4 C3 N6 O5 11.2(4) . . . . ?
C2 C3 N6 O4 11.0(3) . . . . ?
C4 C3 N6 O4 -169.9(2) . . . . ?
Zn1 O1 C9 O10 -13.1(3) . . . . ?
Zn1 O1 C9 C5 167.27(15) . . . . ?
C4 C5 C9 O10 -175.9(2) . . . . ?
C6 C5 C9 O10 3.4(4) . . . . ?
C4 C5 C9 O1 3.8(3) . . . . ?
C6 C5 C9 O1 -177.0(2) . . . . ?
C15 C10 C11 C12 0.4(4) . . . . ?
N2 C10 C11 C12 -177.4(2) . . . . ?
C10 C11 C12 C13 -2.8(3) . . . . ?
C10 C11 C12 C17 173.4(2) . . . . ?
C11 C12 C13 C14 2.6(4) . . . . ?
C17 C12 C13 C14 -173.6(2) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C12 C13 C14 C18 178.2(2) . . . . ?
C11 C10 C15 C14 2.3(4) . . . . ?
N2 C10 C15 C14 -180.0(2) . . . . ?
C13 C14 C15 C10 -2.5(3) . . . . ?
C18 C14 C15 C10 179.4(2) . . . . ?
C11 C10 N2 O8 -3.7(3) . . . . ?
C15 C10 N2 O8 178.5(2) . . . . ?
C11 C10 N2 O9 175.8(2) . . . . ?
C15 C10 N2 O9 -2.0(3) . . . . ?
Zn2 O13 C17 O7 13.3(3) 1_556 . . . ?
Zn2 O13 C17 C12 -164.61(15) 1_556 . . . ?
C11 C12 C17 O7 -173.0(2) . . . . ?
C13 C12 C17 O7 3.3(3) . . . . ?
C11 C12 C17 O13 5.1(3) . . . . ?
C13 C12 C17 O13 -178.6(2) . . . . ?
Zn2 O6 C18 O12 10.3(3) . . . . ?
Zn2 O6 C18 C14 -169.56(15) . . . . ?
C15 C14 C18 O12 22.9(3) . . . . ?
C13 C14 C18 O12 -155.2(2) . . . . ?
C15 C14 C18 O6 -157.2(2) . . . . ?
C13 C14 C18 O6 24.6(3) . . . . ?
C23 N5 C19 C20 -1.3(4) . . . . ?
Zn1 N5 C19 C20 -178.67(19) 2_646 . . . ?
N5 C19 C20 C22 0.0(4) . . . . ?
C19 C20 C22 C21 1.6(4) . . . . ?
C19 C20 C22 C24 -176.2(2) . . . . ?
C23 C21 C22 C20 -1.8(4) . . . . ?
C23 C21 C22 C24 176.0(3) . . . . ?
C19 N5 C23 C21 1.0(4) . . . . ?
Zn1 N5 C23 C21 178.6(2) 2_646 . . . ?
C22 C21 C23 N5 0.5(5) . . . . ?
C25 N3 C24 C22 178.7(2) . . . . ?
C28 N3 C24 C22 -61.1(3) . . . . ?
C20 C22 C24 N3 121.1(3) . . . . ?
C21 C22 C24 N3 -56.6(3) . . . . ?
C28 N3 C25 C26 63.0(3) . . . . ?
C24 N3 C25 C26 -175.0(2) . . . . ?
C27 N4 C26 C25 52.3(3) . . . . ?
C29 N4 C26 C25 173.71(19) . . . . ?
N3 C25 C26 N4 -58.2(3) . . . . ?
C26 N4 C27 C28 -52.7(3) . . . . ?
C29 N4 C27 C28 -176.8(2) . . . . ?
C25 N3 C28 C27 -63.3(3) . . . . ?
C24 N3 C28 C27 175.23(19) . . . . ?
N4 C27 C28 N3 58.6(3) . . . . ?
C26 N4 C29 C30 65.6(3) . . . . ?
C27 N4 C29 C30 -171.6(2) . . . . ?
N4 C29 C30 C31 -98.0(3) . . . . ?
N4 C29 C30 C34 86.5(3) . . . . ?
C34 C30 C31 C32 0.9(4) . . . . ?
C29 C30 C31 C32 -174.7(2) . . . . ?
C33 N1 C32 C31 -2.6(4) . . . . ?
Zn1 N1 C32 C31 176.32(18) . . . . ?
C30 C31 C32 N1 1.4(4) . . . . ?
C32 N1 C33 C34 1.5(4) . . . . ?
Zn1 N1 C33 C34 -177.48(19) . . . . ?
N1 C33 C34 C30 0.8(4) . . . . ?
C31 C30 C34 C33 -1.9(4) . . . . ?
C29 C30 C34 C33 173.8(2) . . . . ?
