#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:54:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179546 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/15/4501559.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_4501559
loop_
_publ_author_name
'Yang, Jin'
'Wu, Biao'
'Zhuge, Fuyu'
'Liang, Jianjun'
'Jia, Chuandong'
'Wang, Yao-Yu'
'Tang, Ning'
'Yang, Xiao-Juan'
'Shi, Qi-Zhen'
_publ_section_title
;
 Coordination Networks from Zero-Dimensional Metallomacrocycle,
 One-Dimensional Chain to Two-Dimensional Sheet Based on a Ditopic
 Diiminopyridine Ligand and Group 12 Metals
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2331
_journal_paper_doi               10.1021/cg100093n
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C100 H114 N12 O6 Zn'
_chemical_formula_weight         1645.40
_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                99.65(3)
_cell_angle_beta                 93.16(3)
_cell_angle_gamma                99.26(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3232(19)
_cell_length_b                   13.392(3)
_cell_length_c                   19.236(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2328.6(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11787
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.9593
_exptl_absorpt_correction_T_min  0.9094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0687
_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/[σ²(Fo²)+(0.0997P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.2087
_reflns_number_gt                4526
_reflns_number_total             8076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100093n_si_002.cif
_cod_data_source_block           Zn(NO3)2L
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501559
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
Zn1 Zn 0.5000 0.0000 -0.5000 0.0476(2) Uani 1 2 d S
N1 N 0.7004(4) -0.0176(2) -0.44368(16) 0.0470(8) Uani 1 1 d .
N2 N 0.8975(4) 0.1176(3) -0.03314(17) 0.0493(8) Uani 1 1 d .
N3 N 0.7982(3) 0.2753(2) 0.11677(16) 0.0460(8) Uani 1 1 d .
N4 N 0.7194(4) 0.3736(2) 0.29010(17) 0.0486(8) Uani 1 1 d .
N5 N 0.4169(4) 0.8402(2) 0.49650(17) 0.0464(8) Uani 1 1 d .
N6 N 0.3449(5) 0.0570(4) -0.3453(2) 0.0758(12) Uani 1 1 d .
O1 O 0.4049(4) 0.0392(2) -0.40009(16) 0.0703(9) Uani 1 1 d .
O2 O 0.3252(6) -0.0029(5) -0.3076(3) 0.163(2) Uani 1 1 d .
O3 O 0.2861(6) 0.1358(4) -0.3379(3) 0.147(2) Uani 1 1 d .
C1 C 0.8030(5) -0.0633(3) -0.4754(2) 0.0514(11) Uani 1 1 d .
H1A H 0.7874 -0.0904 -0.5236 0.062 Uiso 1 1 calc R
C2 C 0.9311(5) -0.0716(4) -0.4391(2) 0.0618(12) Uani 1 1 d .
H2A H 1.0013 -0.1026 -0.4628 0.074 Uiso 1 1 calc R
C3 C 0.9546(5) -0.0335(3) -0.3672(2) 0.0535(11) Uani 1 1 d .
H3A H 1.0411 -0.0377 -0.3423 0.064 Uiso 1 1 calc R
C4 C 0.8478(4) 0.0110(3) -0.3328(2) 0.0462(10) Uani 1 1 d .
C5 C 0.7235(5) 0.0177(3) -0.3739(2) 0.0493(10) Uani 1 1 d .
H5A H 0.6518 0.0487 -0.3515 0.059 Uiso 1 1 calc R
C6 C 0.8614(4) 0.0443(3) -0.2554(2) 0.0462(10) Uani 1 1 d .
C7 C 0.7472(4) 0.0092(3) -0.2164(2) 0.0503(10) Uani 1 1 d .
H7A H 0.6629 -0.0314 -0.2404 0.060 Uiso 1 1 calc R
C8 C 0.7554(4) 0.0329(3) -0.1435(2) 0.0490(10) Uani 1 1 d .
C9 C 0.8818(5) 0.0978(3) -0.1082(2) 0.0476(10) Uani 1 1 d .
C10 C 0.9982(4) 0.1341(3) -0.1458(2) 0.0478(10) Uani 1 1 d .
C11 C 0.9844(5) 0.1051(3) -0.2187(2) 0.0504(10) Uani 1 1 d .
H11A H 1.0617 0.1276 -0.2440 0.060 Uiso 1 1 calc R
C12 C 0.6353(5) -0.0125(4) -0.1015(2) 0.0631(12) Uani 1 1 d .
H12A H 0.6196 0.0424 -0.0636 0.076 Uiso 1 1 calc R
C13 C 0.6800(7) -0.0962(5) -0.0674(3) 0.114(2) Uani 1 1 d .
H13A H 0.7701 -0.0705 -0.0387 0.171 Uiso 1 1 calc R
H13B H 0.6929 -0.1524 -0.1033 0.171 Uiso 1 1 calc R
H13C H 0.6058 -0.1196 -0.0383 0.171 Uiso 1 1 calc R
C14 C 0.4898(6) -0.0522(5) -0.1460(3) 0.107(2) Uani 1 1 d .
H14A H 0.4182 -0.0793 -0.1169 0.161 Uiso 1 1 calc R
H14B H 0.5021 -0.1055 -0.1842 0.161 Uiso 1 1 calc R
H14C H 0.4579 0.0032 -0.1649 0.161 Uiso 1 1 calc R
C15 C 1.1352(5) 0.2027(4) -0.1074(2) 0.0671(13) Uani 1 1 d .
H15A H 1.1246 0.2103 -0.0565 0.080 Uiso 1 1 calc R
C16 C 1.2694(6) 0.1564(5) -0.1218(3) 0.110(2) Uani 1 1 d .
H16A H 1.2583 0.0902 -0.1078 0.166 Uiso 1 1 calc R
H16B H 1.3528 0.2006 -0.0954 0.166 Uiso 1 1 calc R
H16C H 1.2827 0.1486 -0.1714 0.166 Uiso 1 1 calc R
C17 C 1.1517(7) 0.3092(5) -0.1270(4) 0.135(3) Uani 1 1 d .
H17A H 1.0659 0.3381 -0.1167 0.202 Uiso 1 1 calc R
H17B H 1.1646 0.3041 -0.1766 0.202 Uiso 1 1 calc R
H17C H 1.2352 0.3527 -0.1000 0.202 Uiso 1 1 calc R
C18 C 0.8429(5) 0.1900(3) 0.0019(2) 0.0516(11) Uani 1 1 d .
C19 C 0.7666(6) 0.2640(4) -0.0288(3) 0.0817(16) Uani 1 1 d .
H19A H 0.7647 0.2493 -0.0795 0.123 Uiso 1 1 calc R
H19B H 0.8174 0.3328 -0.0117 0.123 Uiso 1 1 calc R
H19C H 0.6686 0.2578 -0.0151 0.123 Uiso 1 1 calc R
C20 C 0.8570(4) 0.2005(3) 0.0806(2) 0.0451(10) Uani 1 1 d .
C21 C 0.9256(4) 0.1340(3) 0.1132(2) 0.0548(11) Uani 1 1 d .
H21A H 0.9679 0.0833 0.0869 0.066 Uiso 1 1 calc R
C22 C 0.9290(6) 0.1452(4) 0.1856(2) 0.0705(14) Uani 1 1 d .
H22A H 0.9740 0.1018 0.2092 0.085 Uiso 1 1 calc R
C23 C 0.8659(5) 0.2205(3) 0.2230(2) 0.0608(12) Uani 1 1 d .
H23A H 0.8674 0.2285 0.2720 0.073 Uiso 1 1 calc R
C24 C 0.8003(4) 0.2842(3) 0.1874(2) 0.0480(10) Uani 1 1 d .
C25 C 0.7283(5) 0.3677(3) 0.2237(2) 0.0516(11) Uani 1 1 d .
C26 C 0.6716(6) 0.4371(4) 0.1798(3) 0.0850(17) Uani 1 1 d .
H26A H 0.6278 0.4869 0.2093 0.128 Uiso 1 1 calc R
H26B H 0.6000 0.3972 0.1438 0.128 Uiso 1 1 calc R
H26C H 0.7506 0.4717 0.1580 0.128 Uiso 1 1 calc R
C27 C 0.6483(4) 0.4480(3) 0.3288(2) 0.0461(10) Uani 1 1 d .
C28 C 0.7287(4) 0.5448(3) 0.3603(2) 0.0482(10) Uani 1 1 d .
C29 C 0.6568(4) 0.6127(3) 0.4021(2) 0.0502(10) Uani 1 1 d .
H29A H 0.7081 0.6775 0.4221 0.060 Uiso 1 1 calc R
C30 C 0.5122(5) 0.5880(3) 0.4150(2) 0.0465(10) Uani 1 1 d .
C31 C 0.4366(5) 0.4905(3) 0.3843(2) 0.0502(10) Uani 1 1 d .
H31A H 0.3392 0.4727 0.3925 0.060 Uiso 1 1 calc R
C32 C 0.5014(4) 0.4199(3) 0.3422(2) 0.0470(10) Uani 1 1 d .
C33 C 0.8895(5) 0.5741(3) 0.3485(3) 0.0612(12) Uani 1 1 d .
H33A H 0.8994 0.5488 0.2985 0.073 Uiso 1 1 calc R
C34 C 0.9832(6) 0.5211(5) 0.3903(4) 0.111(2) Uani 1 1 d .
H34A H 0.9478 0.4484 0.3802 0.167 Uiso 1 1 calc R
H34B H 0.9805 0.5463 0.4398 0.167 Uiso 1 1 calc R
H34C H 1.0818 0.5346 0.3776 0.167 Uiso 1 1 calc R
C35 C 0.9431(6) 0.6900(4) 0.3618(4) 0.109(2) Uani 1 1 d .
H35A H 1.0441 0.7036 0.3531 0.164 Uiso 1 1 calc R
H35B H 0.9317 0.7183 0.4100 0.164 Uiso 1 1 calc R
H35C H 0.8871 0.7209 0.3306 0.164 Uiso 1 1 calc R
C36 C 0.4148(5) 0.3149(3) 0.3098(3) 0.0641(13) Uani 1 1 d .
H36A H 0.4834 0.2707 0.2916 0.077 Uiso 1 1 calc R
C37 C 0.3280(7) 0.2636(4) 0.3621(3) 0.111(2) Uani 1 1 d .
H37A H 0.2764 0.1975 0.3389 0.167 Uiso 1 1 calc R
H37B H 0.2595 0.3056 0.3803 0.167 Uiso 1 1 calc R
H37C H 0.3929 0.2552 0.4004 0.167 Uiso 1 1 calc R
C38 C 0.3119(8) 0.3231(5) 0.2490(4) 0.145(3) Uani 1 1 d .
H38A H 0.3660 0.3539 0.2146 0.218 Uiso 1 1 calc R
H38B H 0.2423 0.3650 0.2659 0.218 Uiso 1 1 calc R
H38C H 0.2617 0.2558 0.2275 0.218 Uiso 1 1 calc R
C39 C 0.4385(4) 0.6631(3) 0.4591(2) 0.0434(9) Uani 1 1 d .
C40 C 0.3347(5) 0.6342(3) 0.5038(2) 0.0548(11) Uani 1 1 d .
H40A H 0.3067 0.5653 0.5066 0.066 Uiso 1 1 calc R
C41 C 0.2729(5) 0.7085(3) 0.5440(2) 0.0643(13) Uani 1 1 d .
H41A H 0.2022 0.6901 0.5739 0.077 Uiso 1 1 calc R
C42 C 0.3163(5) 0.8096(3) 0.5395(2) 0.0588(12) Uani 1 1 d .
H42A H 0.2745 0.8592 0.5674 0.071 Uiso 1 1 calc R
C43 C 0.4736(4) 0.7656(3) 0.4566(2) 0.0457(10) Uani 1 1 d .
H43A H 0.5409 0.7852 0.4254 0.055 Uiso 1 1 calc R
C44 C 0.3117(10) 0.6156(5) 0.1890(4) 0.159(4) Uani 1 1 d G
C45 C 0.3974(6) 0.5833(8) 0.1356(6) 0.137(4) Uani 1 1 d G
H45A H 0.4919 0.6181 0.1349 0.164 Uiso 1 1 calc R
C46 C 0.3418(13) 0.4990(8) 0.0832(4) 0.218(7) Uani 1 1 d G
H46A H 0.3991 0.4774 0.0475 0.262 Uiso 1 1 calc R
C47 C 0.2006(14) 0.4470(5) 0.0842(5) 0.220(6) Uani 1 1 d G
H47A H 0.1634 0.3905 0.0491 0.264 Uiso 1 1 calc R
C48 C 0.1149(7) 0.4793(7) 0.1375(6) 0.233(7) Uani 1 1 d G
H48A H 0.0204 0.4445 0.1382 0.280 Uiso 1 1 calc R
C49 C 0.1705(9) 0.5636(8) 0.1899(4) 0.177(5) Uani 1 1 d G
H49A H 0.1132 0.5852 0.2257 0.212 Uiso 1 1 calc R
C50 C 0.3716(16) 0.6998(9) 0.2409(6) 0.281(8) Uani 1 1 d .
H50A H 0.3020 0.7124 0.2748 0.422 Uiso 1 1 calc R
H50B H 0.3963 0.7594 0.2194 0.422 Uiso 1 1 calc R
H50C H 0.4579 0.6858 0.2643 0.422 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
N5 Zn1 N5 180.0 2_665 1_544
N5 Zn1 N1 90.45(12) 2_665 .
N5 Zn1 N1 89.55(12) 1_544 .
N5 Zn1 N1 89.55(12) 2_665 2_654
N5 Zn1 N1 90.45(12) 1_544 2_654
N1 Zn1 N1 180.0(2) . 2_654
N5 Zn1 O1 89.61(12) 2_665 .
N5 Zn1 O1 90.39(12) 1_544 .
N1 Zn1 O1 90.66(13) . .
N1 Zn1 O1 89.34(13) 2_654 .
N5 Zn1 O1 90.39(12) 2_665 2_654
N5 Zn1 O1 89.61(12) 1_544 2_654
N1 Zn1 O1 89.34(13) . 2_654
N1 Zn1 O1 90.66(13) 2_654 2_654
O1 Zn1 O1 179.999(1) . 2_654
C1 N1 C5 117.7(4) . .
C1 N1 Zn1 123.0(3) . .
C5 N1 Zn1 119.3(3) . .
C18 N2 C9 120.7(4) . .
C20 N3 C24 118.8(3) . .
C25 N4 C27 121.1(3) . .
C42 N5 C43 116.7(3) . .
C42 N5 Zn1 121.3(3) . 1_566
C43 N5 Zn1 121.7(3) . 1_566
O2 N6 O1 121.9(6) . .
O2 N6 O3 121.6(6) . .
O1 N6 O3 115.6(5) . .
N6 O1 Zn1 176.4(3) . .
N1 C1 C2 122.1(4) . .
C1 C2 C3 119.6(4) . .
C2 C3 C4 119.2(4) . .
C3 C4 C5 117.1(4) . .
C3 C4 C6 121.4(4) . .
C5 C4 C6 121.3(4) . .
N1 C5 C4 124.2(4) . .
C11 C6 C7 117.9(4) . .
C11 C6 C4 123.0(4) . .
C7 C6 C4 119.0(4) . .
C8 C7 C6 122.2(4) . .
C7 C8 C9 117.9(4) . .
C7 C8 C12 121.6(4) . .
C9 C8 C12 120.4(4) . .
C10 C9 C8 121.1(4) . .
C10 C9 N2 119.5(4) . .
C8 C9 N2 119.0(4) . .
C11 C10 C9 117.9(4) . .
C11 C10 C15 121.2(4) . .
C9 C10 C15 120.9(4) . .
C6 C11 C10 122.9(4) . .
C13 C12 C8 111.2(4) . .
C13 C12 C14 109.8(5) . .
C8 C12 C14 113.1(4) . .
C16 C15 C10 112.0(4) . .
C16 C15 C17 110.6(5) . .
C10 C15 C17 110.6(4) . .
N2 C18 C19 125.8(4) . .
N2 C18 C20 116.6(4) . .
C19 C18 C20 117.6(4) . .
N3 C20 C21 122.5(4) . .
N3 C20 C18 116.4(4) . .
C21 C20 C18 121.1(4) . .
C22 C21 C20 117.9(4) . .
C23 C22 C21 119.8(4) . .
C22 C23 C24 119.3(4) . .
N3 C24 C23 121.6(4) . .
N3 C24 C25 115.5(4) . .
C23 C24 C25 123.0(4) . .
N4 C25 C24 116.9(4) . .
N4 C25 C26 125.3(4) . .
C24 C25 C26 117.8(4) . .
C28 C27 C32 120.6(4) . .
C28 C27 N4 119.9(4) . .
C32 C27 N4 119.2(3) . .
C29 C28 C27 117.9(4) . .
C29 C28 C33 121.2(4) . .
C27 C28 C33 120.9(4) . .
C30 C29 C28 122.8(4) . .
C29 C30 C31 117.8(4) . .
C29 C30 C39 121.2(3) . .
C31 C30 C39 120.9(4) . .
C32 C31 C30 122.2(4) . .
C31 C32 C27 118.7(4) . .
C31 C32 C36 120.3(4) . .
C27 C32 C36 121.0(4) . .
C34 C33 C35 111.5(4) . .
C34 C33 C28 111.4(4) . .
C35 C33 C28 113.3(4) . .
C38 C36 C37 108.5(5) . .
C38 C36 C32 110.5(4) . .
C37 C36 C32 113.2(4) . .
C43 C39 C40 117.5(4) . .
C43 C39 C30 119.9(3) . .
C40 C39 C30 122.6(4) . .
C41 C40 C39 119.3(4) . .
C42 C41 C40 119.6(4) . .
N5 C42 C41 122.5(4) . .
N5 C43 C39 124.3(4) . .
C45 C44 C49 120.0 . .
C45 C44 C50 118.4(10) . .
C49 C44 C50 121.6(10) . .
C46 C45 C44 120.0 . .
C45 C46 C47 120.0 . .
C48 C47 C46 120.0 . .
C47 C48 C49 120.0 . .
C48 C49 C44 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N5 2.144(3) 2_665
Zn1 N5 2.144(3) 1_544
Zn1 N1 2.174(3) .
Zn1 N1 2.174(3) 2_654
Zn1 O1 2.181(3) .
Zn1 O1 2.181(3) 2_654
N1 C1 1.338(5) .
N1 C5 1.340(5) .
N2 C18 1.277(5) .
N2 C9 1.419(5) .
N3 C20 1.333(5) .
N3 C24 1.342(5) .
N4 C25 1.275(5) .
N4 C27 1.416(5) .
N5 C42 1.345(5) .
N5 C43 1.350(5) .
N5 Zn1 2.144(3) 1_566
N6 O2 1.167(5) .
N6 O1 1.227(5) .
N6 O3 1.257(6) .
C1 C2 1.380(6) .
C2 C3 1.385(6) .
C3 C4 1.384(6) .
C4 C5 1.390(5) .
C4 C6 1.474(5) .
C6 C11 1.376(5) .
C6 C7 1.401(5) .
C7 C8 1.380(5) .
C8 C9 1.410(5) .
C8 C12 1.524(6) .
C9 C10 1.404(5) .
C10 C11 1.383(5) .
C10 C15 1.520(6) .
C12 C13 1.492(7) .
C12 C14 1.531(6) .
C15 C16 1.502(7) .
C15 C17 1.522(7) .
C18 C19 1.487(6) .
C18 C20 1.493(5) .
C20 C21 1.387(5) .
C21 C22 1.374(6) .
C22 C23 1.369(6) .
C23 C24 1.375(6) .
C24 C25 1.490(5) .
C25 C26 1.492(6) .
C27 C28 1.407(5) .
C27 C32 1.411(5) .
C28 C29 1.391(5) .
C28 C33 1.527(6) .
C29 C30 1.382(5) .
C30 C31 1.396(5) .
C30 C39 1.484(5) .
C31 C32 1.376(5) .
C32 C36 1.518(5) .
C33 C34 1.492(7) .
C33 C35 1.525(6) .
C36 C38 1.502(7) .
C36 C37 1.509(7) .
C39 C43 1.368(5) .
C39 C40 1.381(5) .
C40 C41 1.377(6) .
C41 C42 1.367(5) .
C44 C45 1.3900 .
C44 C49 1.3900 .
C44 C50 1.393(10) .
C45 C46 1.3900 .
C46 C47 1.3900 .
C47 C48 1.3900 .
C48 C49 1.3900 .
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
N5 Zn1 N1 C1 -104.5(3) 2_665
N5 Zn1 N1 C1 75.5(3) 1_544
N1 Zn1 N1 C1 -104(13) 2_654
O1 Zn1 N1 C1 165.9(3) .
O1 Zn1 N1 C1 -14.1(3) 2_654
N5 Zn1 N1 C5 76.1(3) 2_665
N5 Zn1 N1 C5 -103.9(3) 1_544
N1 Zn1 N1 C5 77(13) 2_654
O1 Zn1 N1 C5 -13.5(3) .
O1 Zn1 N1 C5 166.5(3) 2_654
O2 N6 O1 Zn1 64(6) .
O3 N6 O1 Zn1 -105(6) .
N5 Zn1 O1 N6 144(6) 2_665
N5 Zn1 O1 N6 -36(6) 1_544
N1 Zn1 O1 N6 -126(6) .
N1 Zn1 O1 N6 54(6) 2_654
O1 Zn1 O1 N6 4(9) 2_654
C5 N1 C1 C2 -2.2(6) .
Zn1 N1 C1 C2 178.4(3) .
N1 C1 C2 C3 1.3(6) .
C1 C2 C3 C4 0.9(6) .
C2 C3 C4 C5 -2.1(6) .
C2 C3 C4 C6 174.5(4) .
C1 N1 C5 C4 0.9(6) .
Zn1 N1 C5 C4 -179.7(3) .
C3 C4 C5 N1 1.2(6) .
C6 C4 C5 N1 -175.3(4) .
C3 C4 C6 C11 50.0(6) .
C5 C4 C6 C11 -133.6(4) .
C3 C4 C6 C7 -127.0(4) .
C5 C4 C6 C7 49.4(5) .
C11 C6 C7 C8 -0.6(6) .
C4 C6 C7 C8 176.6(4) .
C6 C7 C8 C9 2.4(6) .
C6 C7 C8 C12 -175.3(4) .
C7 C8 C9 C10 -2.5(6) .
C12 C8 C9 C10 175.2(4) .
C7 C8 C9 N2 -175.7(4) .
C12 C8 C9 N2 2.0(6) .
C18 N2 C9 C10 100.6(5) .
C18 N2 C9 C8 -86.1(5) .
C8 C9 C10 C11 0.7(6) .
N2 C9 C10 C11 173.9(4) .
C8 C9 C10 C15 -179.0(4) .
N2 C9 C10 C15 -5.8(6) .
C7 C6 C11 C10 -1.4(6) .
C4 C6 C11 C10 -178.4(4) .
C9 C10 C11 C6 1.3(6) .
C15 C10 C11 C6 -179.0(4) .
C7 C8 C12 C13 103.9(5) .
C9 C8 C12 C13 -73.7(6) .
C7 C8 C12 C14 -20.2(6) .
C9 C8 C12 C14 162.2(5) .
C11 C10 C15 C16 -58.3(6) .
C9 C10 C15 C16 121.4(5) .
C11 C10 C15 C17 65.6(6) .
C9 C10 C15 C17 -114.7(5) .
C9 N2 C18 C19 -3.6(7) .
C9 N2 C18 C20 176.2(3) .
C24 N3 C20 C21 -2.6(6) .
C24 N3 C20 C18 176.1(3) .
N2 C18 C20 N3 -179.2(4) .
C19 C18 C20 N3 0.7(6) .
N2 C18 C20 C21 -0.4(6) .
C19 C18 C20 C21 179.5(4) .
N3 C20 C21 C22 1.5(6) .
C18 C20 C21 C22 -177.2(4) .
C20 C21 C22 C23 -0.1(7) .
C21 C22 C23 C24 -0.2(8) .
C20 N3 C24 C23 2.3(6) .
C20 N3 C24 C25 -178.2(3) .
C22 C23 C24 N3 -0.9(7) .
C22 C23 C24 C25 179.6(4) .
C27 N4 C25 C24 -177.8(3) .
C27 N4 C25 C26 1.8(7) .
N3 C24 C25 N4 175.2(3) .
C23 C24 C25 N4 -5.2(6) .
N3 C24 C25 C26 -4.4(6) .
C23 C24 C25 C26 175.1(4) .
C25 N4 C27 C28 -91.0(5) .
C25 N4 C27 C32 96.3(5) .
C32 C27 C28 C29 -2.9(6) .
N4 C27 C28 C29 -175.4(3) .
C32 C27 C28 C33 177.4(4) .
N4 C27 C28 C33 4.9(6) .
C27 C28 C29 C30 1.7(6) .
C33 C28 C29 C30 -178.6(4) .
C28 C29 C30 C31 -0.3(6) .
C28 C29 C30 C39 -179.1(4) .
C29 C30 C31 C32 0.1(6) .
C39 C30 C31 C32 178.9(4) .
C30 C31 C32 C27 -1.3(6) .
C30 C31 C32 C36 -179.9(4) .
C28 C27 C32 C31 2.7(6) .
N4 C27 C32 C31 175.3(4) .
C28 C27 C32 C36 -178.6(4) .
N4 C27 C32 C36 -6.1(6) .
C29 C28 C33 C34 105.3(5) .
C27 C28 C33 C34 -75.1(6) .
C29 C28 C33 C35 -21.4(6) .
C27 C28 C33 C35 158.3(4) .
C31 C32 C36 C38 75.0(6) .
C27 C32 C36 C38 -103.6(5) .
C31 C32 C36 C37 -46.9(6) .
C27 C32 C36 C37 134.4(5) .
C29 C30 C39 C43 35.0(6) .
C31 C30 C39 C43 -143.8(4) .
C29 C30 C39 C40 -144.5(4) .
C31 C30 C39 C40 36.7(6) .
C43 C39 C40 C41 -0.8(6) .
C30 C39 C40 C41 178.8(4) .
C39 C40 C41 C42 -0.6(7) .
C43 N5 C42 C41 0.6(6) .
Zn1 N5 C42 C41 -172.7(3) 1_566
C40 C41 C42 N5 0.7(7) .
C42 N5 C43 C39 -2.1(6) .
Zn1 N5 C43 C39 171.2(3) 1_566
C40 C39 C43 N5 2.2(6) .
C30 C39 C43 N5 -177.4(4) .
C49 C44 C45 C46 0.0 .
C50 C44 C45 C46 179.4(8) .
C44 C45 C46 C47 0.0 .
C45 C46 C47 C48 0.0 .
C46 C47 C48 C49 0.0 .
C47 C48 C49 C44 0.0 .
C45 C44 C49 C48 0.0 .
C50 C44 C49 C48 -179.4(8) .
