#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/19/7031956.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_7031956
loop_
_publ_author_name
'Wang, Yue'
'Qi, Yan'
'Blatov, Vladislav A.'
'Zheng, Jimin'
'Li, Qun'
'Zhang, Chao'
_publ_section_title
;
 Two new zinc(ii) coordination complexes with helix characteristics
 showing both interpenetration and self-catenation features: a platform
 for the synthesis of chiral and catenated structures assembled by
 length-modulated dicarboxylates.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15151
_journal_page_last               15158
_journal_paper_doi               10.1039/c4dt01431f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C52 H41 N9 O9 Zn2'
_chemical_formula_weight         1066.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   19.106(3)
_cell_length_b                   19.106(3)
_cell_length_c                   11.496(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     3634.3(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.1525
_diffrn_reflns_av_sigmaI/netI    0.1730
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34777
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.189(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         11073
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.146
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0678P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                5708
_reflns_number_total             11073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01431f2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7031956--7031957.cif.'
_cod_original_sg_symbol_H-M      P3
_cod_original_formula_sum        'C52 H41 N9 O9 Zn2 '
_cod_database_code               7031956
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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
C1 C -0.1743(3) 0.0983(3) 1.0446(4) 0.0397(15) Uani 1 1 d .
C2 C -0.1110(3) 0.1223(3) 0.9515(5) 0.0365(14) Uani 1 1 d .
C3 C -0.1058(3) 0.0661(3) 0.8871(5) 0.0526(19) Uani 1 1 d .
H3 H -0.1407 0.0112 0.8996 0.063 Uiso 1 1 calc R
C4 C -0.0574(3) 0.2033(3) 0.9340(5) 0.0508(17) Uani 1 1 d .
H4 H -0.0613 0.2415 0.9794 0.061 Uiso 1 1 calc R
C5 C 0.0012(3) 0.2283(3) 0.8512(5) 0.057(2) Uani 1 1 d .
H5 H 0.0366 0.2833 0.8408 0.069 Uiso 1 1 calc R
C6 C -0.0463(3) 0.0928(3) 0.8009(5) 0.0518(18) Uani 1 1 d .
H6 H -0.0443 0.0541 0.7542 0.062 Uiso 1 1 calc R
C7 C 0.0091(3) 0.1722(3) 0.7810(5) 0.0470(17) Uani 1 1 d .
C8 C 0.0711(3) 0.1968(3) 0.6901(5) 0.0446(16) Uani 1 1 d .
C9 C 0.0515(3) 0.1538(4) 0.5855(5) 0.051(2) Uani 1 1 d .
H9 H 0.0024 0.1063 0.5759 0.062 Uiso 1 1 calc R
C10 C 0.1463(3) 0.2658(3) 0.7038(5) 0.0481(18) Uani 1 1 d .
H10 H 0.1599 0.2929 0.7747 0.058 Uiso 1 1 calc R
C11 C 0.2015(3) 0.2947(3) 0.6124(5) 0.0526(18) Uani 1 1 d .
H11 H 0.2512 0.3415 0.6222 0.063 Uiso 1 1 calc R
C12 C 0.1092(3) 0.1853(4) 0.4949(5) 0.0545(19) Uani 1 1 d .
H12 H 0.0963 0.1581 0.4241 0.065 Uiso 1 1 calc R
C13 C 0.1827(3) 0.2536(3) 0.5062(4) 0.0450(17) Uani 1 1 d .
C14 C 0.2374(3) 0.2889(3) 0.4015(5) 0.0476(16) Uani 1 1 d .
C15 C 0.4462(3) 0.0205(3) 1.1161(5) 0.0421(17) Uani 1 1 d .
C16 C 0.5115(3) 0.0596(3) 1.0219(4) 0.0416(16) Uani 1 1 d .
C17 C 0.5402(3) 0.0142(3) 0.9704(5) 0.0493(17) Uani 1 1 d .
H17 H 0.5188 -0.0398 0.9908 0.059 Uiso 1 1 calc R
C18 C 0.5426(4) 0.1392(4) 0.9885(5) 0.061(2) Uani 1 1 d .
H18 H 0.5241 0.1708 1.0233 0.073 Uiso 1 1 calc R
C19 C 0.6003(4) 0.1711(4) 0.9048(6) 0.062(2) Uani 1 1 d .
H19 H 0.6197 0.2244 0.8824 0.075 Uiso 1 1 calc R
C20 C 0.6008(3) 0.0483(4) 0.8884(5) 0.0615(18) Uani 1 1 d .
H20 H 0.6216 0.0176 0.8572 0.074 Uiso 1 1 calc R
C21 C 0.6315(3) 0.1278(3) 0.8512(5) 0.0469(17) Uani 1 1 d .
C22 C 0.6947(3) 0.1624(3) 0.7598(5) 0.0511(17) Uani 1 1 d .
C23 C 0.7525(4) 0.1389(4) 0.7509(6) 0.081(2) Uani 1 1 d .
H23 H 0.7533 0.1037 0.8059 0.097 Uiso 1 1 calc R
C24 C 0.6948(3) 0.2152(4) 0.6723(5) 0.0601(19) Uani 1 1 d .
H24 H 0.6554 0.2301 0.6726 0.072 Uiso 1 1 calc R
C25 C 0.7536(3) 0.2443(4) 0.5870(5) 0.0536(18) Uani 1 1 d .
H25 H 0.7540 0.2805 0.5325 0.064 Uiso 1 1 calc R
C26 C 0.8086(3) 0.1668(4) 0.6623(6) 0.075(2) Uani 1 1 d .
H26 H 0.8454 0.1484 0.6575 0.090 Uiso 1 1 calc R
C27 C 0.8117(3) 0.2218(3) 0.5795(5) 0.0441(15) Uani 1 1 d .
C28 C 0.8757(3) 0.2541(3) 0.4891(5) 0.0445(17) Uani 1 1 d .
C29 C 0.4634(3) 0.3133(3) 0.2194(4) 0.0356(15) Uani 1 1 d .
H29 H 0.4518 0.2697 0.1712 0.043 Uiso 1 1 calc R
C30 C 0.4551(3) 0.4047(3) 0.3168(5) 0.0418(16) Uani 1 1 d .
H30 H 0.4350 0.4359 0.3488 0.050 Uiso 1 1 calc R
C31 C 0.5289(3) 0.4160(3) 0.3381(5) 0.0477(18) Uani 1 1 d .
H31 H 0.5687 0.4556 0.3849 0.057 Uiso 1 1 calc R
C32 C 0.6016(3) 0.3449(3) 0.2696(4) 0.0337(14) Uani 1 1 d .
C33 C 0.5886(3) 0.2670(3) 0.2701(5) 0.0352(15) Uani 1 1 d .
H33 H 0.5365 0.2227 0.2708 0.042 Uiso 1 1 calc R
C34 C 0.3042(3) 0.4574(3) 0.1662(5) 0.0453(16) Uani 1 1 d .
H34 H 0.3196 0.4722 0.2431 0.054 Uiso 1 1 calc R
C35 C 0.2671(3) 0.3890(3) 0.0067(5) 0.0492(16) Uani 1 1 d .
H35 H 0.2525 0.3474 -0.0466 0.059 Uiso 1 1 calc R
C36 C 0.2728(4) 0.4604(4) -0.0171(5) 0.064(2) Uani 1 1 d .
H36 H 0.2624 0.4766 -0.0882 0.077 Uiso 1 1 calc R
C37 C 0.3150(3) 0.5877(3) 0.0944(4) 0.0338(14) Uani 1 1 d .
C38 C 0.2544(3) 0.6059(3) 0.0932(4) 0.0382(15) Uani 1 1 d .
H38 H 0.2008 0.5646 0.0916 0.046 Uiso 1 1 calc R
C39 C 0.9779(3) 0.1818(3) 0.2548(4) 0.0323(14) Uani 1 1 d .
H39 H 0.9320 0.1483 0.2981 0.039 Uiso 1 1 calc R
C40 C 1.0711(3) 0.2844(3) 0.1698(5) 0.0431(17) Uani 1 1 d .
H40 H 1.1028 0.3370 0.1427 0.052 Uiso 1 1 calc R
C41 C 1.0832(3) 0.2231(3) 0.1436(5) 0.0365(15) Uani 1 1 d .
H41 H 1.1241 0.2252 0.0973 0.044 Uiso 1 1 calc R
C42 C 1.0099(3) 0.0757(3) 0.1958(4) 0.0268(13) Uani 1 1 d .
C43 C 0.9320(3) 0.0108(3) 0.1967(5) 0.0328(14) Uani 1 1 d .
H43 H 0.8872 0.0177 0.1978 0.039 Uiso 1 1 calc R
C44 C 1.1071(3) 0.3898(3) 0.4821(5) 0.0491(17) Uani 1 1 d .
H44 H 1.0827 0.3389 0.5165 0.059 Uiso 1 1 calc R
C45 C 1.1800(3) 0.4506(3) 0.5095(5) 0.0523(18) Uani 1 1 d .
H45 H 1.2152 0.4506 0.5654 0.063 Uiso 1 1 calc R
C46 C 1.1262(3) 0.4865(3) 0.3679(4) 0.0297(13) Uani 1 1 d .
H46 H 1.1202 0.5165 0.3090 0.036 Uiso 1 1 calc R
C47 C 1.2652(3) 0.5921(3) 0.4344(4) 0.0320(14) Uani 1 1 d .
C48 C 1.2585(3) 0.6604(3) 0.4342(5) 0.0381(15) Uani 1 1 d .
H48 H 1.2079 0.6561 0.4339 0.046 Uiso 1 1 calc R
N1 N 0.4119(2) 0.3400(2) 0.2399(4) 0.0325(12) Uani 1 1 d .
N2 N 0.5338(2) 0.3566(2) 0.2763(4) 0.0366(12) Uani 1 1 d .
N3 N 0.2856(2) 0.3863(2) 0.1190(4) 0.0343(12) Uani 1 1 d .
N4 N 0.2971(2) 0.5052(2) 0.0837(4) 0.0383(12) Uani 1 1 d .
N5 N 1.0068(2) 0.2595(2) 0.2409(4) 0.0324(11) Uani 1 1 d .
N6 N 1.0230(2) 0.1565(2) 0.1986(4) 0.0296(11) Uani 1 1 d .
N7 N 1.0721(2) 0.4131(2) 0.3942(4) 0.0360(12) Uani 1 1 d .
N8 N 1.1926(2) 0.5145(2) 0.4367(4) 0.0373(12) Uani 1 1 d .
O1 O 0.9266(2) 0.2305(3) 0.4884(4) 0.0721(14) Uani 1 1 d .
O2 O 0.8735(2) 0.3001(2) 0.4133(3) 0.0519(12) Uani 1 1 d .
O3 O 0.4358(2) 0.0698(2) 1.1774(3) 0.0469(11) Uani 1 1 d .
O4 O 0.4100(2) -0.0542(2) 1.1294(4) 0.0681(14) Uani 1 1 d .
O6 O 0.2258(2) 0.2400(3) 0.3178(3) 0.0568(14) Uani 1 1 d .
O7 O 0.2862(2) 0.3623(2) 0.3999(4) 0.0567(13) Uani 1 1 d .
O8 O -0.2258(2) 0.0237(2) 1.0557(4) 0.0499(12) Uani 1 1 d .
O9 O -0.1756(3) 0.1477(3) 1.1083(4) 0.0881(19) Uani 1 1 d .
Zn1 Zn 0.29920(3) 0.29562(3) 0.19154(4) 0.03175(16) Uani 1 1 d .
Zn2 Zn 0.96859(3) 0.33076(3) 0.31026(4) 0.03182(16) Uani 1 1 d .
C55 C 0.4581(7) 0.5392(7) 0.6761(9) 0.155(4) Uani 1 1 d U
C54 C 0.5083(7) 0.6393(7) 0.8186(10) 0.170(4) Uani 1 1 d U
H54A H 0.4576 0.6369 0.8046 0.204 Uiso 1 1 calc R
H54B H 0.5516 0.6938 0.8083 0.204 Uiso 1 1 calc R
H54C H 0.5093 0.6221 0.8968 0.204 Uiso 1 1 calc R
N9 N 0.5193(7) 0.5793(7) 0.7260(10) 0.196(4) Uani 1 1 d U
C53 C 0.5876(6) 0.5712(7) 0.7102(10) 0.158(4) Uani 1 1 d U
H53A H 0.5734 0.5240 0.6644 0.190 Uiso 1 1 calc R
H53B H 0.6075 0.5661 0.7846 0.190 Uiso 1 1 calc R
H53C H 0.6288 0.6181 0.6709 0.190 Uiso 1 1 calc R
O14 O 0.3823(5) 0.5419(5) 0.6949(8) 0.184(3) Uani 1 1 d U
C56 C 0.4474(6) 0.4731(6) 0.5880(8) 0.144(4) Uani 1 1 d U
H56A H 0.4910 0.4956 0.5329 0.173 Uiso 1 1 calc R
H56B H 0.3969 0.4533 0.5478 0.173 Uiso 1 1 calc R
H56C H 0.4476 0.4294 0.6289 0.173 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
O9 C1 O8 120.7(5) . .
O9 C1 C2 121.4(5) . .
O8 C1 C2 117.8(5) . .
C3 C2 C4 120.3(5) . .
C3 C2 C1 121.1(4) . .
C4 C2 C1 118.6(5) . .
C2 C3 C6 118.0(5) . .
C2 C3 H3 121.0 . .
C6 C3 H3 121.0 . .
C5 C4 C2 121.0(6) . .
C5 C4 H4 119.5 . .
C2 C4 H4 119.5 . .
C4 C5 C7 121.1(5) . .
C4 C5 H5 119.4 . .
C7 C5 H5 119.4 . .
C7 C6 C3 124.2(6) . .
C7 C6 H6 117.9 . .
C3 C6 H6 117.9 . .
C6 C7 C5 115.4(5) . .
C6 C7 C8 121.9(6) . .
C5 C7 C8 122.7(5) . .
C10 C8 C9 120.0(5) . .
C10 C8 C7 120.6(5) . .
C9 C8 C7 119.2(4) . .
C8 C9 C12 117.5(5) . .
C8 C9 H9 121.3 . .
C12 C9 H9 121.3 . .
C11 C10 C8 120.6(5) . .
C11 C10 H10 119.7 . .
C8 C10 H10 119.7 . .
C10 C11 C13 120.4(5) . .
C10 C11 H11 119.8 . .
C13 C11 H11 119.8 . .
C13 C12 C9 123.2(5) . .
C13 C12 H12 118.4 . .
C9 C12 H12 118.4 . .
C12 C13 C11 118.2(5) . .
C12 C13 C14 120.1(5) . .
C11 C13 C14 121.2(5) . .
O7 C14 O6 125.0(5) . .
O7 C14 C13 118.6(5) . .
O6 C14 C13 116.3(5) . .
O4 C15 O3 125.3(5) . .
O4 C15 C16 119.8(5) . .
O3 C15 C16 114.9(5) . .
C17 C16 C18 119.2(5) . .
C17 C16 C15 118.8(5) . .
C18 C16 C15 122.0(6) . .
C16 C17 C20 120.2(6) . .
C16 C17 H17 119.9 . .
C20 C17 H17 119.9 . .
C19 C18 C16 119.8(6) . .
C19 C18 H18 120.1 . .
C16 C18 H18 120.1 . .
C18 C19 C21 123.0(6) . .
C18 C19 H19 118.5 . .
C21 C19 H19 118.5 . .
C17 C20 C21 121.5(6) . .
C17 C20 H20 119.3 . .
C21 C20 H20 119.3 . .
C19 C21 C20 116.2(5) . .
C19 C21 C22 123.2(5) . .
C20 C21 C22 120.5(6) . .
C23 C22 C24 117.2(5) . .
C23 C22 C21 120.7(5) . .
C24 C22 C21 121.9(6) . .
C26 C23 C22 121.4(6) . .
C26 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C25 C24 C22 120.0(6) . .
C25 C24 H24 120.0 . .
C22 C24 H24 120.0 . .
C27 C25 C24 122.6(6) . .
C27 C25 H25 118.7 . .
C24 C25 H25 118.7 . .
C23 C26 C27 121.7(7) . .
C23 C26 H26 119.2 . .
C27 C26 H26 119.2 . .
C25 C27 C26 117.0(5) . .
C25 C27 C28 122.6(5) . .
C26 C27 C28 120.4(6) . .
O2 C28 O1 123.4(5) . .
O2 C28 C27 117.9(6) . .
O1 C28 C27 118.6(5) . .
N1 C29 N2 112.3(5) . .
N1 C29 H29 123.8 . .
N2 C29 H29 123.8 . .
C31 C30 N1 111.4(5) . .
C31 C30 H30 124.3 . .
N1 C30 H30 124.3 . .
C30 C31 N2 105.8(4) . .
C30 C31 H31 127.1 . .
N2 C31 H31 127.1 . .
C33 C32 C33 121.9(5) . 3_665
C33 C32 N2 118.8(4) . .
C33 C32 N2 119.2(4) 3_665 .
C32 C33 C32 118.1(5) . 2_655
C32 C33 H33 120.9 . .
C32 C33 H33 121.0 2_655 .
N3 C34 N4 109.4(5) . .
N3 C34 H34 125.3 . .
N4 C34 H34 125.3 . .
C36 C35 N3 110.2(5) . .
C36 C35 H35 124.9 . .
N3 C35 H35 124.9 . .
C35 C36 N4 106.9(5) . .
C35 C36 H36 126.5 . .
N4 C36 H36 126.5 . .
C38 C37 C38 119.9(5) . 2_665
C38 C37 N4 120.7(4) . .
C38 C37 N4 119.0(5) 2_665 .
C37 C38 C37 120.0(5) . 3_565
C37 C38 H38 120.0 . .
C37 C38 H38 120.0 3_565 .
N5 C39 N6 111.4(4) . .
N5 C39 H39 124.3 . .
N6 C39 H39 124.3 . .
C41 C40 N5 110.7(5) . .
C41 C40 H40 124.6 . .
N5 C40 H40 124.6 . .
C40 C41 N6 106.1(5) . .
C40 C41 H41 127.0 . .
N6 C41 H41 127.0 . .
C43 C42 C43 123.7(5) . 3_765
C43 C42 N6 119.7(5) . .
C43 C42 N6 116.5(4) 3_765 .
C42 C43 C42 116.3(5) . 2_645
C42 C43 H43 121.9 . .
C42 C43 H43 121.9 2_645 .
C45 C44 N7 110.5(5) . .
C45 C44 H44 124.7 . .
N7 C44 H44 124.7 . .
C44 C45 N8 105.6(5) . .
C44 C45 H45 127.2 . .
N8 C45 H45 127.2 . .
N7 C46 N8 111.9(4) . .
N7 C46 H46 124.0 . .
N8 C46 H46 124.0 . .
C48 C47 C48 120.4(5) . 2_755
C48 C47 N8 118.7(5) . .
C48 C47 N8 120.9(5) 2_755 .
C47 C48 C47 119.6(5) . 3_775
C47 C48 H48 120.2 . .
C47 C48 H48 120.2 3_775 .
C29 N1 C30 103.1(4) . .
C29 N1 Zn1 130.1(3) . .
C30 N1 Zn1 126.5(4) . .
C29 N2 C31 107.3(5) . .
C29 N2 C32 125.9(5) . .
C31 N2 C32 126.7(4) . .
C34 N3 C35 107.0(5) . .
C34 N3 Zn1 127.7(4) . .
C35 N3 Zn1 124.6(4) . .
C34 N4 C36 106.5(5) . .
C34 N4 C37 128.4(4) . .
C36 N4 C37 125.0(5) . .
C39 N5 C40 105.4(5) . .
C39 N5 Zn2 129.2(3) . .
C40 N5 Zn2 125.4(3) . .
C39 N6 C41 106.3(4) . .
C39 N6 C42 126.8(4) . .
C41 N6 C42 127.0(4) . .
C46 N7 C44 105.3(4) . .
C46 N7 Zn2 131.5(4) . .
C44 N7 Zn2 121.7(3) . .
C46 N8 C45 106.6(4) . .
C46 N8 C47 128.7(4) . .
C45 N8 C47 124.6(4) . .
C28 O2 Zn2 105.9(4) . .
C15 O3 Zn2 120.3(3) . 3_666
C14 O6 Zn1 110.6(3) . .
C1 O8 Zn1 111.6(4) . 2_556
O6 Zn1 N1 111.38(17) . .
O6 Zn1 O8 104.66(17) . 3_554
N1 Zn1 O8 124.95(18) . 3_554
O6 Zn1 N3 113.99(19) . .
N1 Zn1 N3 109.02(16) . .
O8 Zn1 N3 91.63(15) 3_554 .
O3 Zn2 O2 96.98(16) 2_654 .
O3 Zn2 N5 104.49(17) 2_654 .
O2 Zn2 N5 128.60(16) . .
O3 Zn2 N7 119.21(18) 2_654 .
O2 Zn2 N7 109.48(16) . .
N5 Zn2 N7 99.71(17) . .
N9 C55 O14 124.9(14) . .
N9 C55 C56 122.2(15) . .
O14 C55 C56 112.8(9) . .
N9 C54 H54A 109.5 . .
N9 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
N9 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C55 N9 C53 122.8(15) . .
C55 N9 C54 109.6(13) . .
C53 N9 C54 127.5(10) . .
N9 C53 H53A 109.5 . .
N9 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
N9 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.4 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O9 1.204(7) .
C1 O8 1.269(6) .
C1 C2 1.505(7) .
C2 C3 1.348(8) .
C2 C4 1.379(7) .
C3 C6 1.398(8) .
C3 H3 0.9300 .
C4 C5 1.361(7) .
C4 H4 0.9300 .
C5 C7 1.409(8) .
C5 H5 0.9300 .
C6 C7 1.367(7) .
C6 H6 0.9300 .
C7 C8 1.468(7) .
C8 C10 1.390(7) .
C8 C9 1.399(8) .
C9 C12 1.413(7) .
C9 H9 0.9300 .
C10 C11 1.392(7) .
C10 H10 0.9300 .
C11 C13 1.398(8) .
C11 H11 0.9300 .
C12 C13 1.365(7) .
C12 H12 0.9300 .
C13 C14 1.513(7) .
C14 O7 1.236(6) .
C14 O6 1.281(7) .
C15 O4 1.244(7) .
C15 O3 1.270(7) .
C15 C16 1.534(7) .
C16 C17 1.372(8) .
C16 C18 1.382(8) .
C17 C20 1.377(7) .
C17 H17 0.9300 .
C18 C19 1.357(8) .
C18 H18 0.9300 .
C19 C21 1.382(9) .
C19 H19 0.9300 .
C20 C21 1.395(8) .
C20 H20 0.9300 .
C21 C22 1.483(7) .
C22 C23 1.387(9) .
C22 C24 1.424(9) .
C23 C26 1.379(8) .
C23 H23 0.9300 .
C24 C25 1.381(8) .
C24 H24 0.9300 .
C25 C27 1.379(8) .
C25 H25 0.9300 .
C26 C27 1.398(9) .
C26 H26 0.9300 .
C27 C28 1.484(7) .
C28 O2 1.253(7) .
C28 O1 1.260(7) .
C29 N1 1.335(7) .
C29 N2 1.346(6) .
C29 H29 0.9300 .
C30 C31 1.338(7) .
C30 N1 1.405(6) .
C30 H30 0.9300 .
C31 N2 1.381(7) .
C31 H31 0.9300 .
C32 C33 1.381(7) .
C32 C33 1.380(7) 3_665
C32 N2 1.423(7) .
C33 C32 1.380(7) 2_655
C33 H33 0.9300 .
C34 N3 1.336(7) .
C34 N4 1.369(7) .
C34 H34 0.9300 .
C35 C36 1.342(9) .
C35 N3 1.346(7) .
C35 H35 0.9300 .
C36 N4 1.375(7) .
C36 H36 0.9300 .
C37 C38 1.365(8) .
C37 C38 1.371(7) 2_665
C37 N4 1.441(7) .
C38 C37 1.371(7) 3_565
C38 H38 0.9300 .
C39 N5 1.311(6) .
C39 N6 1.345(7) .
C39 H39 0.9300 .
C40 C41 1.336(8) .
C40 N5 1.350(6) .
C40 H40 0.9300 .
C41 N6 1.371(6) .
C41 H41 0.9300 .
C42 C43 1.380(6) .
C42 C43 1.395(7) 3_765
C42 N6 1.437(6) .
C43 C42 1.395(7) 2_645
C43 H43 0.9300 .
C44 C45 1.331(7) .
C44 N7 1.401(7) .
C44 H44 0.9300 .
C45 N8 1.399(7) .
C45 H45 0.9300 .
C46 N7 1.295(6) .
C46 N8 1.357(6) .
C46 H46 0.9300 .
C47 C48 1.373(8) .
C47 C48 1.368(7) 2_755
C47 N8 1.437(5) .
C48 C47 1.368(7) 3_775
C48 H48 0.9300 .
N1 Zn1 1.959(4) .
N3 Zn1 2.053(5) .
N5 Zn2 2.003(5) .
N7 Zn2 2.051(4) .
O2 Zn2 1.995(4) .
O3 Zn2 1.955(4) 3_666
O6 Zn1 1.926(4) .
O8 Zn1 1.964(4) 2_556
Zn1 O8 1.964(4) 3_554
Zn2 O3 1.955(4) 2_654
C55 N9 1.178(14) .
C55 O14 1.491(15) .
C55 C56 1.550(15) .
C54 N9 1.654(17) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
N9 C53 1.401(16) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
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_4
O9 C1 C2 C3 174.3(6) . .
O8 C1 C2 C3 -4.3(8) . .
O9 C1 C2 C4 -4.9(9) . .
O8 C1 C2 C4 176.5(5) . .
C4 C2 C3 C6 -1.8(9) . .
C1 C2 C3 C6 179.0(5) . .
C3 C2 C4 C5 0.6(9) . .
C1 C2 C4 C5 179.8(6) . .
C2 C4 C5 C7 -0.2(10) . .
C2 C3 C6 C7 2.9(10) . .
C3 C6 C7 C5 -2.5(9) . .
C3 C6 C7 C8 179.2(6) . .
C4 C5 C7 C6 1.1(9) . .
C4 C5 C7 C8 179.4(6) . .
C6 C7 C8 C10 -148.6(6) . .
C5 C7 C8 C10 33.2(9) . .
C6 C7 C8 C9 36.4(9) . .
C5 C7 C8 C9 -141.8(6) . .
C10 C8 C9 C12 -2.8(10) . .
C7 C8 C9 C12 172.2(6) . .
C9 C8 C10 C11 2.7(10) . .
C7 C8 C10 C11 -172.3(6) . .
C8 C10 C11 C13 -1.4(10) . .
C8 C9 C12 C13 1.8(11) . .
C9 C12 C13 C11 -0.5(11) . .
C9 C12 C13 C14 -173.1(6) . .
C10 C11 C13 C12 0.3(10) . .
C10 C11 C13 C14 172.7(6) . .
C12 C13 C14 O7 152.9(6) . .
C11 C13 C14 O7 -19.5(9) . .
C12 C13 C14 O6 -23.4(9) . .
C11 C13 C14 O6 164.3(6) . .
O4 C15 C16 C17 -13.1(8) . .
O3 C15 C16 C17 164.8(5) . .
O4 C15 C16 C18 167.5(6) . .
O3 C15 C16 C18 -14.5(8) . .
C18 C16 C17 C20 1.6(8) . .
C15 C16 C17 C20 -177.8(5) . .
C17 C16 C18 C19 0.7(9) . .
C15 C16 C18 C19 -180.0(6) . .
C16 C18 C19 C21 -1.3(10) . .
C16 C17 C20 C21 -3.3(9) . .
C18 C19 C21 C20 -0.4(9) . .
C18 C19 C21 C22 -179.8(6) . .
C17 C20 C21 C19 2.7(9) . .
C17 C20 C21 C22 -177.8(5) . .
C19 C21 C22 C23 146.2(6) . .
C20 C21 C22 C23 -33.3(8) . .
C19 C21 C22 C24 -39.2(9) . .
C20 C21 C22 C24 141.4(6) . .
C24 C22 C23 C26 1.2(9) . .
C21 C22 C23 C26 176.1(6) . .
C23 C22 C24 C25 -3.4(9) . .
C21 C22 C24 C25 -178.3(5) . .
C22 C24 C25 C27 2.6(9) . .
C22 C23 C26 C27 2.1(10) . .
C24 C25 C27 C26 0.6(9) . .
C24 C25 C27 C28 -178.9(5) . .
C23 C26 C27 C25 -3.0(9) . .
C23 C26 C27 C28 176.6(6) . .
C25 C27 C28 O2 -4.0(8) . .
C26 C27 C28 O2 176.4(5) . .
C25 C27 C28 O1 179.9(5) . .
C26 C27 C28 O1 0.3(8) . .
N1 C30 C31 N2 -1.3(6) . .
C33 C32 C33 C32 -0.9(11) 3_665 2_655
N2 C32 C33 C32 -176.7(3) . 2_655
N3 C35 C36 N4 0.9(7) . .
C38 C37 C38 C37 -2.0(11) 2_665 3_565
N4 C37 C38 C37 -174.9(3) . 3_565
N5 C40 C41 N6 1.2(6) . .
C43 C42 C43 C42 -1.5(10) 3_765 2_645
N6 C42 C43 C42 -178.9(3) . 2_645
N7 C44 C45 N8 -0.5(7) . .
C48 C47 C48 C47 -0.4(11) 2_755 3_775
N8 C47 C48 C47 178.7(3) . 3_775
N2 C29 N1 C30 -0.5(5) . .
N2 C29 N1 Zn1 -174.4(3) . .
C31 C30 N1 C29 1.1(6) . .
C31 C30 N1 Zn1 175.4(4) . .
N1 C29 N2 C31 -0.3(6) . .
N1 C29 N2 C32 -177.9(4) . .
C30 C31 N2 C29 1.0(6) . .
C30 C31 N2 C32 178.6(5) . .
C33 C32 N2 C29 -41.9(8) . .
C33 C32 N2 C29 142.2(5) 3_665 .
C33 C32 N2 C31 141.0(5) . .
C33 C32 N2 C31 -35.0(8) 3_665 .
N4 C34 N3 C35 0.3(6) . .
N4 C34 N3 Zn1 171.2(3) . .
C36 C35 N3 C34 -0.8(6) . .
C36 C35 N3 Zn1 -172.0(4) . .
N3 C34 N4 C36 0.2(6) . .
N3 C34 N4 C37 -176.6(4) . .
C35 C36 N4 C34 -0.7(6) . .
C35 C36 N4 C37 176.3(5) . .
C38 C37 N4 C34 -110.8(6) . .
C38 C37 N4 C34 76.1(7) 2_665 .
C38 C37 N4 C36 72.9(7) . .
C38 C37 N4 C36 -100.1(7) 2_665 .
N6 C39 N5 C40 2.2(6) . .
N6 C39 N5 Zn2 -176.5(3) . .
C41 C40 N5 C39 -2.1(6) . .
C41 C40 N5 Zn2 176.7(4) . .
N5 C39 N6 C41 -1.5(6) . .
N5 C39 N6 C42 179.2(4) . .
C40 C41 N6 C39 0.1(6) . .
C40 C41 N6 C42 179.4(5) . .
C43 C42 N6 C39 34.4(7) . .
C43 C42 N6 C39 -143.2(5) 3_765 .
C43 C42 N6 C41 -144.7(5) . .
C43 C42 N6 C41 37.7(7) 3_765 .
N8 C46 N7 C44 -3.2(6) . .
N8 C46 N7 Zn2 -168.9(4) . .
C45 C44 N7 C46 2.3(7) . .
C45 C44 N7 Zn2 169.7(4) . .
N7 C46 N8 C45 3.0(7) . .
N7 C46 N8 C47 179.5(5) . .
C44 C45 N8 C46 -1.4(7) . .
C44 C45 N8 C47 -178.1(5) . .
C48 C47 N8 C46 50.1(8) . .
C48 C47 N8 C46 -130.9(6) 2_755 .
C48 C47 N8 C45 -134.0(6) . .
C48 C47 N8 C45 45.1(8) 2_755 .
O1 C28 O2 Zn2 -4.6(6) . .
C27 C28 O2 Zn2 179.5(4) . .
O4 C15 O3 Zn2 3.4(8) . 3_666
C16 C15 O3 Zn2 -174.5(3) . 3_666
O7 C14 O6 Zn1 3.1(8) . .
C13 C14 O6 Zn1 179.0(4) . .
O9 C1 O8 Zn1 -4.7(7) . 2_556
C2 C1 O8 Zn1 173.9(4) . 2_556
C14 O6 Zn1 N1 62.1(5) . .
C14 O6 Zn1 O8 -160.4(4) . 3_554
C14 O6 Zn1 N3 -61.8(4) . .
C29 N1 Zn1 O6 103.0(5) . .
C30 N1 Zn1 O6 -69.7(4) . .
C29 N1 Zn1 O8 -24.3(5) . 3_554
C30 N1 Zn1 O8 163.0(4) . 3_554
C29 N1 Zn1 N3 -130.4(4) . .
C30 N1 Zn1 N3 56.9(4) . .
C34 N3 Zn1 O6 70.3(4) . .
C35 N3 Zn1 O6 -120.3(4) . .
C34 N3 Zn1 N1 -54.8(4) . .
C35 N3 Zn1 N1 114.5(4) . .
C34 N3 Zn1 O8 177.1(4) . 3_554
C35 N3 Zn1 O8 -13.5(4) . 3_554
C28 O2 Zn2 O3 160.9(3) . 2_654
C28 O2 Zn2 N5 46.0(4) . .
C28 O2 Zn2 N7 -74.7(4) . .
C39 N5 Zn2 O3 -114.4(5) . 2_654
C40 N5 Zn2 O3 67.1(4) . 2_654
C39 N5 Zn2 O2 -2.8(5) . .
C40 N5 Zn2 O2 178.7(4) . .
C39 N5 Zn2 N7 121.9(4) . .
C40 N5 Zn2 N7 -56.6(4) . .
C46 N7 Zn2 O3 -9.7(6) . 2_654
C44 N7 Zn2 O3 -173.4(4) . 2_654
C46 N7 Zn2 O2 -119.9(5) . .
C44 N7 Zn2 O2 76.4(5) . .
C46 N7 Zn2 N5 103.1(5) . .
C44 N7 Zn2 N5 -60.6(4) . .
O14 C55 N9 C53 176.1(10) . .
C56 C55 N9 C53 0(2) . .
O14 C55 N9 C54 -0.5(17) . .
C56 C55 N9 C54 -176.4(9) . .
