#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:05:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179714 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/16/7001645.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_7001645
loop_
_publ_author_name
'Liu, Jian-Qiang'
'Zhang, Ya-Nan'
'Wang, Yao-Yu'
'Jin, Jun-Cheng'
'Lermontova, Elmira Kh.'
'Shi, Qi-Zhen'
_publ_section_title
;
 Interplay of coordinative and supramolecular interactions in formation
 of a series of metal--organic complexes bearing diverse
 dimensionalities
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              5365
_journal_page_last               5378
_journal_paper_doi               10.1039/b822083b
_journal_year                    2009
_chemical_formula_moiety         'C43 H26 N8 O11 Zn2, 3(H2 O)'
_chemical_formula_sum            'C43 H32 N8 O14 Zn2'
_chemical_formula_weight         1015.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 99.660(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.500(3)
_cell_length_b                   18.480(3)
_cell_length_c                   26.562(5)
_cell_measurement_reflns_used    2712
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.49
_cell_volume                     9920(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX SMART II'
_diffrn_measurement_method       ω
_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  0.1562
_diffrn_reflns_av_sigmaI/netI    0.3195
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24723
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.49
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.8355
_exptl_absorpt_correction_T_min  0.7602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.931
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       0.0040(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8904
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.2408
_refine_ls_R_factor_gt           0.1216
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1945P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3190
_refine_ls_wR_factor_ref         0.3698
_reflns_number_gt                2711
_reflns_number_total             8904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822083b.txt
_cod_data_source_block           compound12
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7001645
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.19706(6) 0.88111(7) 0.94279(5) 0.0449(5) Uani 1 1 d . . .
Zn2 Zn 0.53556(7) 0.86383(8) 0.98855(5) 0.0501(6) Uani 1 1 d . . .
O1 O 0.4954(6) 0.9117(7) 0.9122(5) 0.113(4) Uani 1 1 d . . .
O2 O 0.3969(7) 0.8846(8) 0.9319(5) 0.137(5) Uani 1 1 d . . .
O3 O 0.2908(6) 1.0003(8) 0.9315(5) 0.126(5) Uani 1 1 d . . .
O5 O 0.4492(6) 1.2032(7) 0.5447(5) 0.116(4) Uani 1 1 d . . .
O6 O 0.4722(6) 1.0889(7) 0.5417(4) 0.106(4) Uani 1 1 d . . .
O7 O 0.2603(7) 1.1214(9) 0.7321(6) 0.163(7) Uani 1 1 d . . .
O8 O 0.3165(6) 1.2549(7) 0.5521(5) 0.121(5) Uani 1 1 d . . .
O9 O 0.3722(6) 1.3073(7) 0.6193(4) 0.116(4) Uani 1 1 d . . .
C27 C 0.2892(10) 0.9626(13) 0.8932(8) 0.121(5) Uani 1 1 d DU . .
C28 C 0.3354(8) 0.9810(10) 0.8544(5) 0.086(5) Uani 1 1 d D . .
C29 C 0.4000(8) 0.9609(9) 0.8586(6) 0.083(5) Uani 1 1 d . . .
C30 C 0.4351(10) 0.9188(9) 0.9048(8) 0.097(6) Uani 1 1 d . . .
C31 C 0.4380(10) 0.9788(10) 0.8235(7) 0.117(7) Uani 1 1 d . . .
H31A H 0.4812 0.9621 0.8263 0.140 Uiso 1 1 calc R . .
C32 C 0.4093(9) 1.0250(10) 0.7811(6) 0.099(6) Uani 1 1 d . . .
H32A H 0.4356 1.0416 0.7583 0.118 Uiso 1 1 calc R . .
C33 C 0.3448(9) 1.0439(11) 0.7747(8) 0.124(8) Uani 1 1 d . . .
C34 C 0.3068(9) 1.0280(10) 0.8118(7) 0.109(6) Uani 1 1 d . . .
H34A H 0.2643 1.0466 0.8097 0.131 Uiso 1 1 calc R . .
C35 C 0.3139(10) 1.0893(13) 0.7296(8) 0.121(7) Uani 1 1 d . . .
C36 C 0.3425(6) 1.0985(7) 0.6846(4) 0.097(6) Uani 1 1 d G . .
C37 C 0.3788(6) 1.0447(5) 0.6655(5) 0.132(8) Uani 1 1 d G . .
H37A H 0.3829 0.9993 0.6808 0.159 Uiso 1 1 calc R . .
C38 C 0.4091(5) 1.0587(6) 0.6234(4) 0.099(6) Uani 1 1 d G . .
H38A H 0.4334 1.0227 0.6106 0.119 Uiso 1 1 calc R . .
C39 C 0.4030(5) 1.1266(7) 0.6005(3) 0.085(5) Uani 1 1 d G . .
C40 C 0.3666(6) 1.1804(5) 0.6197(4) 0.074(4) Uani 1 1 d G . .
C41 C 0.3363(5) 1.1664(6) 0.6617(4) 0.098(6) Uani 1 1 d G . .
H41A H 0.3120 1.2024 0.6746 0.118 Uiso 1 1 calc R . .
C42 C 0.4399(10) 1.1413(10) 0.5593(9) 0.113(7) Uani 1 1 d . . .
C43 C 0.3529(10) 1.2458(10) 0.5952(6) 0.090(5) Uani 1 1 d . . .
C18 C 0.0680(9) 1.0584(11) 1.0590(8) 0.096(6) Uani 1 1 d . . .
N7 N 0.0454(9) 1.0971(13) 1.0989(10) 0.173(8) Uani 1 1 d . . .
C19 C 0.0156(14) 1.1514(14) 1.0721(14) 0.182(16) Uani 1 1 d . . .
H19A H 0.0026 1.1920 1.0886 0.218 Uiso 1 1 calc R . .
N8 N 0.0046(9) 1.1481(12) 1.0224(10) 0.154(9) Uani 1 1 d . . .
H8A H -0.0197 1.1755 1.0007 0.185 Uiso 1 1 calc R . .
C20 C 0.0442(8) 1.0860(10) 1.0134(9) 0.089(5) Uani 1 1 d . . .
C21 C 0.0576(8) 1.0619(10) 0.9671(6) 0.091(5) Uani 1 1 d D . .
C25 C 0.0987(8) 1.0078(8) 0.9729(7) 0.084(5) Uani 1 1 d D . .
N5 N 0.1662(8) 0.9104(9) 1.0219(6) 0.117(5) Uani 1 1 d . . .
C14 C 0.1873(10) 0.8753(10) 1.0651(8) 0.121(7) Uani 1 1 d D . .
H14A H 0.2132 0.8340 1.0651 0.145 Uiso 1 1 calc R . .
C15 C 0.1703(11) 0.9010(13) 1.1101(7) 0.171(12) Uani 1 1 d D . .
H15A H 0.1872 0.8784 1.1408 0.205 Uiso 1 1 calc R . .
C16 C 0.1279(13) 0.9606(12) 1.1098(7) 0.140(9) Uani 1 1 d D . .
H16A H 0.1133 0.9751 1.1396 0.168 Uiso 1 1 calc R . .
C17 C 0.1082(8) 0.9973(9) 1.0645(7) 0.083(5) Uani 1 1 d D . .
C26 C 0.1248(9) 0.9687(11) 1.0211(9) 0.118(7) Uani 1 1 d . . .
C5 C 0.7171(8) 0.6512(10) 1.0662(7) 0.086(5) Uani 1 1 d . . .
N3 N 0.7539(8) 0.5971(10) 1.0946(6) 0.112(5) Uani 1 1 d . . .
C6 C 0.7788(10) 0.5598(12) 1.0633(9) 0.112(7) Uani 1 1 d . . .
H6A H 0.8090 0.5226 1.0726 0.134 Uiso 1 1 calc R . .
N4 N 0.7570(7) 0.5796(8) 1.0153(8) 0.116(5) Uani 1 1 d . . .
H4A H 0.7659 0.5579 0.9886 0.140 Uiso 1 1 calc R . .
C7 C 0.7171(8) 0.6417(9) 1.0151(7) 0.081(5) Uani 1 1 d . . .
N2 N 0.6124(8) 0.7882(10) 0.9574(7) 0.135(6) Uani 1 1 d . . .
C12 C 0.6497(9) 0.7406(11) 0.9942(7) 0.096(6) Uani 1 1 d . . .
C8 C 0.6850(8) 0.6867(10) 0.9768(9) 0.107(6) Uani 1 1 d . . .
C9 C 0.6885(9) 0.6800(11) 0.9236(7) 0.109(5) Uani 1 1 d U . .
H9A H 0.7149 0.6440 0.9129 0.131 Uiso 1 1 calc R . .
C10 C 0.6545(9) 0.7244(11) 0.8889(8) 0.116(5) Uani 1 1 d U . .
H10A H 0.6588 0.7215 0.8546 0.139 Uiso 1 1 calc R . .
C11 C 0.6120(10) 0.7757(11) 0.9058(8) 0.125(5) Uani 1 1 d U . .
H11A H 0.5831 0.8019 0.8817 0.150 Uiso 1 1 calc R . .
C1 C 0.6125(10) 0.8226(13) 1.1080(7) 0.123(7) Uani 1 1 d . . .
H1A H 0.5930 0.8645 1.1180 0.148 Uiso 1 1 calc R . .
C2 C 0.6406(11) 0.7791(13) 1.1427(8) 0.146(9) Uani 1 1 d . . .
H2A H 0.6348 0.7882 1.1761 0.175 Uiso 1 1 calc R . .
C3 C 0.6768(9) 0.7230(11) 1.1352(7) 0.108(6) Uani 1 1 d . . .
H3A H 0.6983 0.6940 1.1615 0.129 Uiso 1 1 calc R . .
C4 C 0.6801(9) 0.7104(9) 1.0811(8) 0.101(6) Uani 1 1 d . . .
C13 C 0.6466(7) 0.7515(9) 1.0463(7) 0.077(4) Uani 1 1 d . . .
N1 N 0.6099(6) 0.8098(8) 1.0572(6) 0.100(4) Uani 1 1 d . . .
O10 O 0.5965(6) 0.9701(6) 0.9943(5) 0.137(5) Uani 1 1 d . . .
H10C H 0.6286 0.9785 1.0151 0.205 Uiso 1 1 d R . .
H10D H 0.5764 1.0054 0.9834 0.205 Uiso 1 1 d R . .
O12 O 0.9521(9) 0.2488(8) 0.9440(7) 0.210(8) Uani 1 1 d . . .
H12C H 0.9351 0.2878 0.9401 0.316 Uiso 1 1 d R . .
H12D H 0.9820 0.2589 0.9663 0.316 Uiso 1 1 d R . .
O13 O 0.0494(17) 0.321(2) 0.7779(12) 0.49(2) Uani 1 1 d . . .
H13C H 0.0281 0.2986 0.7951 0.733 Uiso 1 1 d R . .
H13D H 0.0216 0.3490 0.7634 0.733 Uiso 1 1 d R . .
O11 O 0.2993(6) 0.8618(8) 0.9912(5) 0.151(6) Uani 1 1 d . . .
H11C H 0.3272 0.8688 0.9741 0.227 Uiso 1 1 d R . .
H11D H 0.3043 0.8272 1.0096 0.227 Uiso 1 1 d R . .
O14 O 0.965(2) 0.2406(17) 0.8425(11) 0.55(3) Uani 1 1 d . . .
H14C H 0.9620 0.2430 0.8722 0.825 Uiso 1 1 d R . .
H14D H 0.9426 0.2097 0.8271 0.825 Uiso 1 1 d R . .
O4 O 0.2483(6) 0.9110(8) 0.8795(5) 0.131(4) Uani 1 1 d U . .
N6 N 0.1206(7) 0.9757(8) 0.9280(7) 0.114(5) Uani 1 1 d . . .
C24 C 0.0976(10) 1.0037(10) 0.8858(7) 0.140(6) Uani 1 1 d DU . .
H24A H 0.1097 0.9830 0.8568 0.168 Uiso 1 1 calc R . .
C22 C 0.0342(9) 1.0951(10) 0.9204(6) 0.134(6) Uani 1 1 d DU . .
H22A H 0.0066 1.1354 0.9177 0.160 Uiso 1 1 calc R . .
C23 C 0.0551(10) 1.0636(11) 0.8784(6) 0.137(6) Uani 1 1 d DU . .
H23A H 0.0411 1.0820 0.8457 0.164 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'
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
O4 Zn1 O11 87.6(5) . . ?
O4 Zn1 N6 94.4(6) . . ?
O11 Zn1 N6 137.3(5) . . ?
O4 Zn1 O8 111.7(5) . 4_546 ?
O11 Zn1 O8 85.4(5) . 4_546 ?
N6 Zn1 O8 131.9(5) . 4_546 ?
O4 Zn1 N5 149.2(6) . . ?
O11 Zn1 N5 83.8(5) . . ?
N6 Zn1 N5 72.9(6) . . ?
O8 Zn1 N5 97.1(5) 4_546 . ?
O4 Zn1 O9 85.5(5) . 4_546 ?
O11 Zn1 O9 132.3(5) . 4_546 ?
N6 Zn1 O9 90.4(5) . 4_546 ?
O8 Zn1 O9 54.3(4) 4_546 4_546 ?
N5 Zn1 O9 121.6(5) . 4_546 ?
O1 Zn2 O6 104.6(5) . 6_576 ?
O1 Zn2 O10 80.6(4) . . ?
O6 Zn2 O10 89.5(5) 6_576 . ?
O1 Zn2 N2 94.7(6) . . ?
O6 Zn2 N2 160.2(6) 6_576 . ?
O10 Zn2 N2 98.1(5) . . ?
O1 Zn2 N1 161.2(5) . . ?
O6 Zn2 N1 92.5(5) 6_576 . ?
O10 Zn2 N1 92.1(5) . . ?
N2 Zn2 N1 69.1(6) . . ?
C30 O1 Zn2 113.3(13) . . ?
C42 O6 Zn2 108.5(12) . 6_575 ?
C43 O8 Zn1 97.9(11) . 4_556 ?
C43 O9 Zn1 93.5(11) . 4_556 ?
O3 C27 O4 125.5(19) . . ?
O3 C27 C28 119(2) . . ?
O4 C27 C28 114.8(19) . . ?
C29 C28 C34 118.7(15) . . ?
C29 C28 C27 125.5(16) . . ?
C34 C28 C27 115.6(17) . . ?
C31 C29 C28 122.7(15) . . ?
C31 C29 C30 115.5(16) . . ?
C28 C29 C30 121.7(15) . . ?
O1 C30 O2 122.6(17) . . ?
O1 C30 C29 120.7(18) . . ?
O2 C30 C29 116.2(16) . . ?
C29 C31 C32 118.2(18) . . ?
C29 C31 H31A 120.9 . . ?
C32 C31 H31A 120.9 . . ?
C33 C32 C31 120.6(17) . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C32 C33 C34 120.6(17) . . ?
C32 C33 C35 121.0(17) . . ?
C34 C33 C35 118.1(17) . . ?
C33 C34 C28 118.3(17) . . ?
C33 C34 H34A 120.8 . . ?
C28 C34 H34A 120.8 . . ?
O7 C35 C36 118.1(19) . . ?
O7 C35 C33 118.2(19) . . ?
C36 C35 C33 123.6(18) . . ?
C37 C36 C41 120.0 . . ?
C37 C36 C35 122.8(13) . . ?
C41 C36 C35 117.0(13) . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 C42 118.5(11) . . ?
C40 C39 C42 121.3(11) . . ?
C43 C40 C39 122.3(11) . . ?
C43 C40 C41 117.3(11) . . ?
C39 C40 C41 120.0 . . ?
C40 C41 C36 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C36 C41 H41A 120.0 . . ?
O5 C42 O6 117.6(18) . . ?
O5 C42 C39 122.5(16) . . ?
O6 C42 C39 119.3(15) . . ?
O8 C43 O9 113.7(17) . . ?
O8 C43 C40 125.8(16) . . ?
O9 C43 C40 120.1(16) . . ?
C20 C18 C17 121.7(18) . . ?
C20 C18 N7 112(2) . . ?
C17 C18 N7 126(2) . . ?
C19 N7 C18 99(3) . . ?
N8 C19 N7 120(3) . . ?
N8 C19 H19A 120.1 . . ?
N7 C19 H19A 120.1 . . ?
C19 N8 C20 101(2) . . ?
C19 N8 H8A 129.3 . . ?
C20 N8 H8A 129.3 . . ?
C18 C20 C21 126.4(18) . . ?
C18 C20 N8 106.4(19) . . ?
C21 C20 N8 127(2) . . ?
C25 C21 C20 111.3(15) . . ?
C25 C21 C22 124.4(15) . . ?
C20 C21 C22 124.1(17) . . ?
C21 C25 N6 119.6(14) . . ?
C21 C25 C26 127.4(18) . . ?
N6 C25 C26 112.8(15) . . ?
C14 N5 C26 120.8(18) . . ?
C14 N5 Zn1 124.1(13) . . ?
C26 N5 Zn1 115.1(14) . . ?
N5 C14 C15 119.1(19) . . ?
N5 C14 H14A 120.5 . . ?
C15 C14 H14A 120.5 . . ?
C14 C15 C16 121(2) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C17 C16 C15 119(2) . . ?
C17 C16 H16A 120.7 . . ?
C15 C16 H16A 120.7 . . ?
C26 C17 C16 118.0(18) . . ?
C26 C17 C18 117.0(17) . . ?
C16 C17 C18 124.8(19) . . ?
C17 C26 N5 122.2(19) . . ?
C17 C26 C25 115.8(18) . . ?
N5 C26 C25 121.9(19) . . ?
C7 C5 N3 110.8(17) . . ?
C7 C5 C4 117.6(16) . . ?
N3 C5 C4 131.6(19) . . ?
C6 N3 C5 106.2(18) . . ?
N3 C6 N4 112(2) . . ?
N3 C6 H6A 123.9 . . ?
N4 C6 H6A 123.9 . . ?
C6 N4 C7 109.1(17) . . ?
C6 N4 H4A 125.4 . . ?
C7 N4 H4A 125.4 . . ?
C5 C7 C8 124.8(18) . . ?
C5 C7 N4 101.4(16) . . ?
C8 C7 N4 133.8(19) . . ?
C11 N2 C12 119.0(19) . . ?
C11 N2 Zn2 123.5(14) . . ?
C12 N2 Zn2 115.7(13) . . ?
C8 C12 C13 123.6(19) . . ?
C8 C12 N2 118.0(19) . . ?
C13 C12 N2 118.3(18) . . ?
C12 C8 C7 114(2) . . ?
C12 C8 C9 121(2) . . ?
C7 C8 C9 125.0(19) . . ?
C10 C9 C8 121(2) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C9 C10 C11 118(2) . . ?
C9 C10 H10A 120.9 . . ?
C11 C10 H10A 120.9 . . ?
N2 C11 C10 122(2) . . ?
N2 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C2 C1 N1 123(2) . . ?
C2 C1 H1A 118.7 . . ?
N1 C1 H1A 118.7 . . ?
C1 C2 C3 126(2) . . ?
C1 C2 H2A 117.1 . . ?
C3 C2 H2A 117.1 . . ?
C2 C3 C4 113.2(17) . . ?
C2 C3 H3A 123.4 . . ?
C4 C3 H3A 123.4 . . ?
C13 C4 C5 119(2) . . ?
C13 C4 C3 119.9(18) . . ?
C5 C4 C3 120.5(17) . . ?
C4 C13 N1 123.4(18) . . ?
C4 C13 C12 120.6(18) . . ?
N1 C13 C12 115.9(16) . . ?
C1 N1 C13 114.5(16) . . ?
C1 N1 Zn2 126.7(13) . . ?
C13 N1 Zn2 117.9(11) . . ?
Zn2 O10 H10C 125.5 . . ?
Zn2 O10 H10D 115.2 . . ?
H10C O10 H10D 114.1 . . ?
H12C O12 H12D 98.4 . . ?
H13C O13 H13D 101.2 . . ?
Zn1 O11 H11C 109.3 . . ?
Zn1 O11 H11D 118.6 . . ?
H11C O11 H11D 116.4 . . ?
H14C O14 H14D 114.5 . . ?
C27 O4 Zn1 110.2(12) . . ?
C24 N6 C25 116.0(16) . . ?
C24 N6 Zn1 127.0(15) . . ?
C25 N6 Zn1 117.0(11) . . ?
N6 C24 C23 125.7(17) . . ?
N6 C24 H24A 117.1 . . ?
C23 C24 H24A 117.1 . . ?
C23 C22 C21 115.0(11) . . ?
C23 C22 H22A 122.5 . . ?
C21 C22 H22A 122.5 . . ?
C22 C23 C24 119.1(12) . . ?
C22 C23 H23A 120.5 . . ?
C24 C23 H23A 120.5 . . ?
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 O4 2.196(13) . ?
Zn1 O11 2.295(14) . ?
Zn1 N6 2.337(15) . ?
Zn1 O8 2.355(13) 4_546 ?
Zn1 N5 2.358(15) . ?
Zn1 O9 2.410(12) 4_546 ?
Zn2 O1 2.239(11) . ?
Zn2 O6 2.249(11) 6_576 ?
Zn2 O10 2.320(12) . ?
Zn2 N2 2.358(19) . ?
Zn2 N1 2.390(13) . ?
O1 C30 1.225(18) . ?
O2 C30 1.313(19) . ?
O3 C27 1.23(2) . ?
O5 C42 1.232(18) . ?
O6 C42 1.304(18) . ?
O6 Zn2 2.249(11) 6_575 ?
O7 C35 1.26(2) . ?
O8 C43 1.267(18) . ?
O8 Zn1 2.355(13) 4_556 ?
O9 C43 1.332(18) . ?
O9 Zn1 2.410(12) 4_556 ?
C27 O4 1.28(2) . ?
C27 C28 1.549(16) . ?
C28 C29 1.362(19) . ?
C28 C34 1.47(2) . ?
C29 C31 1.35(2) . ?
C29 C30 1.53(2) . ?
C31 C32 1.46(2) . ?
C31 H31A 0.9300 . ?
C32 C33 1.35(2) . ?
C32 H32A 0.9300 . ?
C33 C34 1.39(2) . ?
C33 C35 1.51(2) . ?
C34 H34A 0.9300 . ?
C35 C36 1.43(2) . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C37 C38 1.3900 . ?
C37 H37A 0.9300 . ?
C38 C39 1.3900 . ?
C38 H38A 0.9300 . ?
C39 C40 1.3900 . ?
C39 C42 1.46(2) . ?
C40 C43 1.379(19) . ?
C40 C41 1.3900 . ?
C41 H41A 0.9300 . ?
C18 C20 1.33(2) . ?
C18 C17 1.39(2) . ?
C18 N7 1.42(2) . ?
N7 C19 1.32(3) . ?
C19 N8 1.30(3) . ?
C19 H19A 0.9300 . ?
N8 C20 1.45(2) . ?
N8 H8A 0.8600 . ?
C20 C21 1.38(2) . ?
C21 C25 1.300(18) . ?
C21 C22 1.40(2) . ?
C25 N6 1.47(2) . ?
C25 C26 1.49(2) . ?
N5 C14 1.33(2) . ?
N5 C26 1.37(2) . ?
C14 C15 1.38(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.40(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.38(3) . ?
C16 H16A 0.9300 . ?
C17 C26 1.36(2) . ?
C5 C7 1.37(2) . ?
C5 N3 1.40(2) . ?
C5 C4 1.43(2) . ?
N3 C6 1.25(2) . ?
C6 N4 1.33(2) . ?
C6 H6A 0.9300 . ?
N4 C7 1.41(2) . ?
N4 H4A 0.8600 . ?
C7 C8 1.39(2) . ?
N2 C11 1.39(2) . ?
N2 C12 1.44(2) . ?
C12 C8 1.36(2) . ?
C12 C13 1.41(2) . ?
C8 C9 1.43(2) . ?
C9 C10 1.34(2) . ?
C9 H9A 0.9300 . ?
C10 C11 1.41(2) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C1 C2 1.28(2) . ?
C1 N1 1.362(19) . ?
C1 H1A 0.9300 . ?
C2 C3 1.31(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.47(2) . ?
C3 H3A 0.9300 . ?
C4 C13 1.30(2) . ?
C13 N1 1.373(18) . ?
O10 H10C 0.7999 . ?
O10 H10D 0.8000 . ?
O12 H12C 0.7999 . ?
O12 H12D 0.7997 . ?
O13 H13C 0.8001 . ?
O13 H13D 0.8164 . ?
O11 H11C 0.7999 . ?
O11 H11D 0.8001 . ?
O14 H14C 0.8004 . ?
O14 H14D 0.7998 . ?
N6 C24 1.253(19) . ?
C24 C23 1.40(3) . ?
C24 H24A 0.9300 . ?
C22 C23 1.39(2) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
