#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:44:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179672 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/25/4512535.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_4512535
loop_
_publ_author_name
'Yu, Lei'
'Hua, Xiu-Ni'
'Jiang, Xi-Jie'
'Qin, Lan'
'Yan, Xiao-Zhi'
'Luo, Lai-Hui'
'Han, Lei'
_publ_section_title
;
 Histidine-Controlled Homochiral and Ferroelectric Metal--Organic
 Frameworks
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              687
_journal_paper_doi               10.1021/cg5013796
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C36 H24 N6 O8 Zn'
_chemical_formula_sum            'C36 H24 N6 O8 Zn'
_chemical_formula_weight         733.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 103.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9371(16)
_cell_length_b                   15.359(3)
_cell_length_c                   14.644(3)
_cell_measurement_reflns_used    4114
_cell_measurement_temperature    298(2)
_cell_volume                     1734.0(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16853
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.8251
_exptl_absorpt_correction_T_min  0.7588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.702
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.017(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7819
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0536
_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)+(0.1023P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1971
_reflns_number_gt                5085
_reflns_number_total             7819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5013796_si_002.cif
_cod_data_source_block           h:\yl-cgd\struct~1\131105~1\a
_cod_depositor_comments
'Adding full bibliography for 4512535--4512537.cif.'
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4512535
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 1.04211(8) 0.30298(4) 0.46930(4) 0.04388(19) Uani 1 1 d .
O1 O 1.0455(6) 0.2578(3) 0.5990(3) 0.0506(10) Uani 1 1 d .
O2 O 0.8206(8) 0.2141(3) 0.6521(4) 0.0709(14) Uani 1 1 d .
O3 O 1.0800(5) 0.3201(3) 0.8191(3) 0.0605(13) Uani 1 1 d .
O4 O 0.5511(6) 0.4183(4) 0.6641(3) 0.0726(15) Uani 1 1 d .
O5 O 0.8249(5) 0.2438(3) 0.4073(3) 0.0489(10) Uani 1 1 d .
O6 O 0.8822(6) 0.3182(3) 0.2902(3) 0.0598(12) Uani 1 1 d .
O7 O 0.3858(6) 0.2547(4) 0.0973(3) 0.0674(13) Uani 1 1 d .
O8 O 0.9026(5) 0.1342(3) 0.2370(3) 0.0537(10) Uani 1 1 d .
N1 N 1.0203(7) 0.4312(4) 0.4809(3) 0.0542(13) Uani 1 1 d .
N2 N 1.0007(10) 0.5686(4) 0.4496(5) 0.075(2) Uani 1 1 d .
H2A H 0.9947 0.6170 0.4194 0.091 Uiso 1 1 calc R
N3 N 0.8210(5) 0.3747(3) 0.7430(3) 0.0403(10) Uani 1 1 d .
N4 N 0.2545(7) 0.2515(4) 0.4453(3) 0.0529(12) Uani 1 1 d .
N5 N 0.5209(7) 0.2052(5) 0.4661(4) 0.0633(15) Uani 1 1 d .
H5A H 0.6266 0.1931 0.4934 0.076 Uiso 1 1 calc R
N6 N 0.6541(6) 0.2051(3) 0.1660(3) 0.0401(10) Uani 1 1 d .
C1 C 1.0095(11) 0.4901(4) 0.4144(5) 0.065(2) Uani 1 1 d .
H1A H 1.0083 0.4781 0.3520 0.078 Uiso 1 1 calc R
C2 C 1.0030(12) 0.5593(5) 0.5423(6) 0.065(2) Uani 1 1 d .
H2B H 0.9962 0.6041 0.5841 0.078 Uiso 1 1 calc R
C3 C 1.0166(8) 0.4743(3) 0.5624(4) 0.0482(14) Uani 1 1 d .
C4 C 1.0265(8) 0.4306(4) 0.6534(4) 0.0490(14) Uani 1 1 d .
H4B H 1.0268 0.4748 0.7008 0.059 Uiso 1 1 calc R
H4C H 1.1359 0.3996 0.6712 0.059 Uiso 1 1 calc R
C5 C 0.8797(7) 0.3665(4) 0.6542(4) 0.0398(12) Uani 1 1 d .
H5B H 0.7816 0.3839 0.6032 0.048 Uiso 1 1 calc R
C6 C 0.9191(8) 0.2716(4) 0.6360(4) 0.0458(13) Uani 1 1 d .
C7 C 0.9422(7) 0.3512(4) 0.8254(4) 0.0411(12) Uani 1 1 d .
C8 C 0.8968(7) 0.3685(4) 0.9153(4) 0.0438(12) Uani 1 1 d .
C9 C 1.0134(8) 0.3515(4) 0.9986(4) 0.0483(13) Uani 1 1 d .
H9A H 1.1231 0.3304 0.9983 0.058 Uiso 1 1 calc R
C10 C 0.9680(10) 0.3657(4) 1.0846(4) 0.0596(16) Uani 1 1 d .
H10A H 1.0479 0.3539 1.1409 0.072 Uiso 1 1 calc R
C11 C 0.8080(10) 0.3968(4) 1.0860(5) 0.0612(18) Uani 1 1 d .
H11A H 0.7801 0.4060 1.1434 0.073 Uiso 1 1 calc R
C12 C 0.6835(10) 0.4152(4) 1.0018(5) 0.0510(16) Uani 1 1 d .
C13 C 0.5178(11) 0.4470(4) 1.0007(6) 0.0645(19) Uani 1 1 d .
H13A H 0.4880 0.4578 1.0574 0.077 Uiso 1 1 calc R
C14 C 0.3982(10) 0.4625(4) 0.9178(6) 0.0669(19) Uani 1 1 d .
H14A H 0.2874 0.4818 0.9183 0.080 Uiso 1 1 calc R
C15 C 0.4451(8) 0.4489(4) 0.8309(5) 0.0563(16) Uani 1 1 d .
H15A H 0.3652 0.4602 0.7745 0.068 Uiso 1 1 calc R
C16 C 0.6087(8) 0.4191(4) 0.8300(5) 0.0460(14) Uani 1 1 d .
C17 C 0.6526(8) 0.4052(4) 0.7391(4) 0.0482(14) Uani 1 1 d .
C18 C 0.7295(7) 0.4020(3) 0.9151(4) 0.0388(11) Uani 1 1 d .
C19 C 0.4045(9) 0.2398(5) 0.5068(5) 0.0637(19) Uani 1 1 d .
H19A H 0.4254 0.2540 0.5703 0.076 Uiso 1 1 calc R
C20 C 0.2828(8) 0.2215(4) 0.3612(4) 0.0492(14) Uani 1 1 d .
H20A H 0.2003 0.2221 0.3042 0.059 Uiso 1 1 calc R
C21 C 0.4435(8) 0.1919(4) 0.3727(4) 0.0476(13) Uani 1 1 d .
C22 C 0.5412(8) 0.1585(4) 0.3034(4) 0.0497(14) Uani 1 1 d .
H22A H 0.4618 0.1262 0.2545 0.060 Uiso 1 1 calc R
H22B H 0.6304 0.1186 0.3354 0.060 Uiso 1 1 calc R
C23 C 0.7913(8) 0.2675(4) 0.3211(4) 0.0432(12) Uani 1 1 d .
C24 C 0.6255(7) 0.2300(4) 0.2578(4) 0.0419(12) Uani 1 1 d .
H24A H 0.5419 0.2780 0.2456 0.050 Uiso 1 1 calc R
C25 C 0.5212(7) 0.2212(4) 0.0875(4) 0.0438(12) Uani 1 1 d .
C26 C 0.5533(7) 0.2009(4) -0.0058(4) 0.0434(13) Uani 1 1 d .
C27 C 0.4270(8) 0.2175(4) -0.0861(4) 0.0516(14) Uani 1 1 d .
H27A H 0.3191 0.2381 -0.0815 0.062 Uiso 1 1 calc R
C28 C 0.4602(10) 0.2034(5) -0.1741(5) 0.0623(18) Uani 1 1 d .
H28A H 0.3740 0.2144 -0.2281 0.075 Uiso 1 1 calc R
C29 C 0.6179(11) 0.1737(5) -0.1819(5) 0.0624(19) Uani 1 1 d .
H29A H 0.6386 0.1657 -0.2412 0.075 Uiso 1 1 calc R
C30 C 0.7500(9) 0.1549(4) -0.1015(4) 0.0534(15) Uani 1 1 d .
C31 C 0.9195(10) 0.1244(4) -0.1040(5) 0.0626(19) Uani 1 1 d .
H31A H 0.9466 0.1161 -0.1618 0.075 Uiso 1 1 calc R
C32 C 1.0407(9) 0.1075(4) -0.0243(5) 0.0565(17) Uani 1 1 d .
H32A H 1.1498 0.0881 -0.0281 0.068 Uiso 1 1 calc R
C33 C 1.0051(8) 0.1185(4) 0.0631(5) 0.0502(14) Uani 1 1 d .
H33A H 1.0899 0.1056 0.1171 0.060 Uiso 1 1 calc R
C34 C 0.8460(7) 0.1484(4) 0.0710(4) 0.0414(12) Uani 1 1 d .
C35 C 0.8062(7) 0.1603(3) 0.1636(4) 0.0416(12) Uani 1 1 d .
C36 C 0.7138(8) 0.1676(3) -0.0110(4) 0.0430(13) Uani 1 1 d .
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
N4 Zn1 O5 115.19(19) 1_655 .
N4 Zn1 N1 120.6(2) 1_655 .
O5 Zn1 N1 114.3(2) . .
N4 Zn1 O1 102.1(2) 1_655 .
O5 Zn1 O1 95.14(17) . .
N1 Zn1 O1 104.00(19) . .
C6 O1 Zn1 120.8(4) . .
C23 O5 Zn1 106.1(4) . .
C1 N1 C3 107.5(5) . .
C1 N1 Zn1 127.5(5) . .
C3 N1 Zn1 125.0(4) . .
C1 N2 C2 107.7(7) . .
C1 N2 H2A 126.1 . .
C2 N2 H2A 126.1 . .
C7 N3 C17 124.9(5) . .
C7 N3 C5 116.0(4) . .
C17 N3 C5 119.1(4) . .
C19 N4 C20 104.5(5) . .
C19 N4 Zn1 127.1(4) . 1_455
C20 N4 Zn1 128.3(4) . 1_455
C19 N5 C21 108.3(5) . .
C19 N5 H5A 125.9 . .
C21 N5 H5A 125.9 . .
C25 N6 C35 124.0(5) . .
C25 N6 C24 117.4(4) . .
C35 N6 C24 118.3(4) . .
N1 C1 N2 109.8(6) . .
N1 C1 H1A 125.1 . .
N2 C1 H1A 125.1 . .
C3 C2 N2 107.7(6) . .
C3 C2 H2B 126.2 . .
N2 C2 H2B 126.2 . .
C2 C3 N1 107.3(6) . .
C2 C3 C4 128.8(6) . .
N1 C3 C4 123.9(5) . .
C3 C4 C5 115.0(5) . .
C3 C4 H4B 108.5 . .
C5 C4 H4B 108.5 . .
C3 C4 H4C 108.5 . .
C5 C4 H4C 108.5 . .
H4B C4 H4C 107.5 . .
N3 C5 C6 110.7(5) . .
N3 C5 C4 110.5(4) . .
C6 C5 C4 115.2(5) . .
N3 C5 H5B 106.7 . .
C6 C5 H5B 106.7 . .
C4 C5 H5B 106.7 . .
O2 C6 O1 124.3(6) . .
O2 C6 C5 118.8(6) . .
O1 C6 C5 116.7(5) . .
O3 C7 N3 118.7(5) . .
O3 C7 C8 123.7(5) . .
N3 C7 C8 117.5(5) . .
C9 C8 C18 120.2(5) . .
C9 C8 C7 120.4(5) . .
C18 C8 C7 119.4(5) . .
C8 C9 C10 120.3(6) . .
C8 C9 H9A 119.8 . .
C10 C9 H9A 119.8 . .
C11 C10 C9 120.4(6) . .
C11 C10 H10A 119.8 . .
C9 C10 H10A 119.8 . .
C10 C11 C12 121.2(6) . .
C10 C11 H11A 119.4 . .
C12 C11 H11A 119.4 . .
C13 C12 C11 122.6(6) . .
C13 C12 C18 118.8(7) . .
C11 C12 C18 118.5(6) . .
C14 C13 C12 121.3(7) . .
C14 C13 H13A 119.3 . .
C12 C13 H13A 119.3 . .
C13 C14 C15 119.5(7) . .
C13 C14 H14A 120.2 . .
C15 C14 H14A 120.2 . .
C16 C15 C14 120.2(7) . .
C16 C15 H15A 119.9 . .
C14 C15 H15A 119.9 . .
C15 C16 C18 120.0(6) . .
C15 C16 C17 118.8(6) . .
C18 C16 C17 121.2(5) . .
O4 C17 N3 120.8(6) . .
O4 C17 C16 123.1(6) . .
N3 C17 C16 116.1(5) . .
C16 C18 C12 120.1(5) . .
C16 C18 C8 120.6(5) . .
C12 C18 C8 119.3(5) . .
N4 C19 N5 111.0(6) . .
N4 C19 H19A 124.5 . .
N5 C19 H19A 124.5 . .
C21 C20 N4 110.9(6) . .
C21 C20 H20A 124.6 . .
N4 C20 H20A 124.6 . .
C20 C21 N5 105.3(5) . .
C20 C21 C22 131.7(6) . .
N5 C21 C22 122.8(5) . .
C21 C22 C24 113.6(5) . .
C21 C22 H22A 108.8 . .
C24 C22 H22A 108.8 . .
C21 C22 H22B 108.8 . .
C24 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
O6 C23 O5 123.0(5) . .
O6 C23 C24 121.0(5) . .
O5 C23 C24 116.0(5) . .
N6 C24 C22 113.3(5) . .
N6 C24 C23 110.8(4) . .
C22 C24 C23 114.2(5) . .
N6 C24 H24A 105.9 . .
C22 C24 H24A 105.9 . .
C23 C24 H24A 105.9 . .
O7 C25 N6 119.5(5) . .
O7 C25 C26 122.8(5) . .
N6 C25 C26 117.6(5) . .
C27 C26 C36 120.9(6) . .
C27 C26 C25 119.9(5) . .
C36 C26 C25 119.2(5) . .
C26 C27 C28 120.1(6) . .
C26 C27 H27A 119.9 . .
C28 C27 H27A 119.9 . .
C29 C28 C27 120.6(7) . .
C29 C28 H28A 119.7 . .
C27 C28 H28A 119.7 . .
C28 C29 C30 121.0(7) . .
C28 C29 H29A 119.5 . .
C30 C29 H29A 119.5 . .
C29 C30 C31 124.3(6) . .
C29 C30 C36 118.1(6) . .
C31 C30 C36 117.6(6) . .
C32 C31 C30 121.4(6) . .
C32 C31 H31A 119.3 . .
C30 C31 H31A 119.3 . .
C31 C32 C33 121.0(6) . .
C31 C32 H32A 119.5 . .
C33 C32 H32A 119.5 . .
C34 C33 C32 120.8(6) . .
C34 C33 H33A 119.6 . .
C32 C33 H33A 119.6 . .
C33 C34 C36 120.3(6) . .
C33 C34 C35 121.4(5) . .
C36 C34 C35 118.2(5) . .
O8 C35 N6 120.1(5) . .
O8 C35 C34 122.6(5) . .
N6 C35 C34 117.4(5) . .
C26 C36 C34 122.0(6) . .
C26 C36 C30 119.2(6) . .
C34 C36 C30 118.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 1.967(5) 1_655
Zn1 O5 1.969(4) .
Zn1 N1 1.988(6) .
Zn1 O1 2.016(4) .
O1 C6 1.267(7) .
O2 C6 1.238(7) .
O3 C7 1.218(7) .
O4 C17 1.214(7) .
O5 C23 1.279(6) .
O6 C23 1.221(7) .
O7 C25 1.230(7) .
O8 C35 1.228(7) .
N1 C1 1.318(8) .
N1 C3 1.372(8) .
N2 C1 1.320(9) .
N2 C2 1.362(8) .
N2 H2A 0.8600 .
N3 C7 1.400(7) .
N3 C17 1.405(7) .
N3 C5 1.487(7) .
N4 C19 1.324(8) .
N4 C20 1.383(8) .
N4 Zn1 1.967(5) 1_455
N5 C19 1.324(9) .
N5 C21 1.375(8) .
N5 H5A 0.8600 .
N6 C25 1.386(7) .
N6 C35 1.396(7) .
N6 C24 1.466(7) .
C1 H1A 0.9300 .
C2 C3 1.337(9) .
C2 H2B 0.9300 .
C3 C4 1.477(8) .
C4 C5 1.528(8) .
C4 H4B 0.9700 .
C4 H4C 0.9700 .
C5 C6 1.527(8) .
C5 H5B 0.9800 .
C7 C8 1.469(8) .
C8 C9 1.369(8) .
C8 C18 1.424(8) .
C9 C10 1.407(9) .
C9 H9A 0.9300 .
C10 C11 1.361(10) .
C10 H10A 0.9300 .
C11 C12 1.414(10) .
C11 H11A 0.9300 .
C12 C13 1.400(10) .
C12 C18 1.416(8) .
C13 C14 1.373(11) .
C13 H13A 0.9300 .
C14 C15 1.423(10) .
C14 H14A 0.9300 .
C15 C16 1.380(9) .
C15 H15A 0.9300 .
C16 C18 1.404(9) .
C16 C17 1.470(9) .
C19 H19A 0.9300 .
C20 C21 1.327(8) .
C20 H20A 0.9300 .
C21 C22 1.506(8) .
C22 C24 1.519(8) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.531(8) .
C24 H24A 0.9800 .
C25 C26 1.482(8) .
C26 C27 1.375(8) .
C26 C36 1.391(8) .
C27 C28 1.394(9) .
C27 H27A 0.9300 .
C28 C29 1.362(11) .
C28 H28A 0.9300 .
C29 C30 1.408(10) .
C29 H29A 0.9300 .
C30 C31 1.433(9) .
C30 C36 1.436(8) .
C31 C32 1.350(10) .
C31 H31A 0.9300 .
C32 C33 1.385(9) .
C32 H32A 0.9300 .
C33 C34 1.374(8) .
C33 H33A 0.9300 .
C34 C36 1.425(8) .
C34 C35 1.475(8) .
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
N4 Zn1 O1 C6 -174.0(4) 1_655
O5 Zn1 O1 C6 -56.9(5) .
N1 Zn1 O1 C6 59.8(5) .
N4 Zn1 O5 C23 -77.1(4) 1_655
N1 Zn1 O5 C23 69.0(4) .
O1 Zn1 O5 C23 176.9(3) .
N4 Zn1 N1 C1 67.8(7) 1_655
O5 Zn1 N1 C1 -76.4(7) .
O1 Zn1 N1 C1 -178.7(6) .
N4 Zn1 N1 C3 -111.1(5) 1_655
O5 Zn1 N1 C3 104.7(5) .
O1 Zn1 N1 C3 2.4(6) .
C3 N1 C1 N2 0.6(9) .
Zn1 N1 C1 N2 -178.5(5) .
C2 N2 C1 N1 -1.1(9) .
C1 N2 C2 C3 1.2(9) .
N2 C2 C3 N1 -0.8(8) .
N2 C2 C3 C4 179.1(6) .
C1 N1 C3 C2 0.2(8) .
Zn1 N1 C3 C2 179.3(5) .
C1 N1 C3 C4 -179.8(7) .
Zn1 N1 C3 C4 -0.7(9) .
C2 C3 C4 C5 119.2(8) .
N1 C3 C4 C5 -60.9(8) .
C7 N3 C5 C6 63.3(6) .
C17 N3 C5 C6 -117.1(6) .
C7 N3 C5 C4 -65.5(6) .
C17 N3 C5 C4 114.1(6) .
C3 C4 C5 N3 -139.1(5) .
C3 C4 C5 C6 94.6(6) .
Zn1 O1 C6 O2 112.2(6) .
Zn1 O1 C6 C5 -62.7(6) .
N3 C5 C6 O2 40.9(7) .
C4 C5 C6 O2 167.1(6) .
N3 C5 C6 O1 -143.8(5) .
C4 C5 C6 O1 -17.6(7) .
C17 N3 C7 O3 175.2(6) .
C5 N3 C7 O3 -5.3(8) .
C17 N3 C7 C8 -6.8(8) .
C5 N3 C7 C8 172.7(4) .
O3 C7 C8 C9 1.5(9) .
N3 C7 C8 C9 -176.4(5) .
O3 C7 C8 C18 -177.7(6) .
N3 C7 C8 C18 4.4(8) .
C18 C8 C9 C10 0.9(9) .
C7 C8 C9 C10 -178.2(5) .
C8 C9 C10 C11 -0.1(10) .
C9 C10 C11 C12 0.1(10) .
C10 C11 C12 C13 179.8(7) .
C10 C11 C12 C18 -0.9(10) .
C11 C12 C13 C14 -178.6(6) .
C18 C12 C13 C14 2.2(10) .
C12 C13 C14 C15 -2.1(10) .
C13 C14 C15 C16 1.0(10) .
C14 C15 C16 C18 0.0(9) .
C14 C15 C16 C17 179.6(6) .
C7 N3 C17 O4 -174.7(6) .
C5 N3 C17 O4 5.7(9) .
C7 N3 C17 C16 4.8(8) .
C5 N3 C17 C16 -174.7(5) .
C15 C16 C17 O4 -0.4(10) .
C18 C16 C17 O4 179.2(6) .
C15 C16 C17 N3 -179.9(5) .
C18 C16 C17 N3 -0.3(9) .
C15 C16 C18 C12 0.1(9) .
C17 C16 C18 C12 -179.5(6) .
C15 C16 C18 C8 177.9(5) .
C17 C16 C18 C8 -1.7(9) .
C13 C12 C18 C16 -1.2(9) .
C11 C12 C18 C16 179.6(6) .
C13 C12 C18 C8 -179.0(5) .
C11 C12 C18 C8 1.7(8) .
C9 C8 C18 C16 -179.6(6) .
C7 C8 C18 C16 -0.4(8) .
C9 C8 C18 C12 -1.7(8) .
C7 C8 C18 C12 177.5(5) .
C20 N4 C19 N5 0.0(9) .
Zn1 N4 C19 N5 -178.5(5) 1_455
C21 N5 C19 N4 -0.9(9) .
C19 N4 C20 C21 0.9(8) .
Zn1 N4 C20 C21 179.4(4) 1_455
N4 C20 C21 N5 -1.4(7) .
N4 C20 C21 C22 -175.4(6) .
C19 N5 C21 C20 1.4(8) .
C19 N5 C21 C22 176.0(6) .
C20 C21 C22 C24 85.0(8) .
N5 C21 C22 C24 -88.1(8) .
Zn1 O5 C23 O6 -1.1(7) .
Zn1 O5 C23 C24 -179.6(3) .
C25 N6 C24 C22 88.9(6) .
C35 N6 C24 C22 -85.9(6) .
C25 N6 C24 C23 -141.2(5) .
C35 N6 C24 C23 44.0(6) .
C21 C22 C24 N6 -155.4(5) .
C21 C22 C24 C23 76.5(7) .
O6 C23 C24 N6 42.5(7) .
O5 C23 C24 N6 -138.9(5) .
O6 C23 C24 C22 171.9(5) .
O5 C23 C24 C22 -9.5(7) .
C35 N6 C25 O7 174.0(6) .
C24 N6 C25 O7 -0.4(8) .
C35 N6 C25 C26 -9.0(8) .
C24 N6 C25 C26 176.5(5) .
O7 C25 C26 C27 -1.7(10) .
N6 C25 C26 C27 -178.6(5) .
O7 C25 C26 C36 176.3(6) .
N6 C25 C26 C36 -0.5(8) .
C36 C26 C27 C28 -1.9(9) .
C25 C26 C27 C28 176.1(6) .
C26 C27 C28 C29 -0.4(11) .
C27 C28 C29 C30 1.2(11) .
C28 C29 C30 C31 -179.3(7) .
C28 C29 C30 C36 0.2(10) .
C29 C30 C31 C32 -180.0(7) .
C36 C30 C31 C32 0.5(10) .
C30 C31 C32 C33 0.4(10) .
C31 C32 C33 C34 -1.0(10) .
C32 C33 C34 C36 0.7(9) .
C32 C33 C34 C35 179.9(6) .
C25 N6 C35 O8 -166.2(5) .
C24 N6 C35 O8 8.2(8) .
C25 N6 C35 C34 15.2(8) .
C24 N6 C35 C34 -170.4(5) .
C33 C34 C35 O8 -9.6(9) .
C36 C34 C35 O8 169.6(5) .
C33 C34 C35 N6 169.0(5) .
C36 C34 C35 N6 -11.8(8) .
C27 C26 C36 C34 -178.9(6) .
C25 C26 C36 C34 3.1(9) .
C27 C26 C36 C30 3.3(9) .
C25 C26 C36 C30 -174.8(5) .
C33 C34 C36 C26 -177.6(5) .
C35 C34 C36 C26 3.2(8) .
C33 C34 C36 C30 0.2(8) .
C35 C34 C36 C30 -179.0(5) .
C29 C30 C36 C26 -2.4(9) .
C31 C30 C36 C26 177.1(6) .
C29 C30 C36 C34 179.7(6) .
C31 C30 C36 C34 -0.8(8) .
