#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/89/1518909.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_1518909
loop_
_publ_author_name
'Takashi Kitao'
'Yuta Tokunaga'
'Daiki Umeyama'
'Cho Rong Kim'
'Takashi Uemura'
'Susumu Kitagawa'
_publ_section_title
;
 Synthesis of chiral porous coordination polymer that shows structural
 transformation induced by guest molecules
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              221
_journal_page_last               225
_journal_volume                  424
_journal_year                    2015
_chemical_formula_sum            'C31 H32 N3 O8 Zn'
_chemical_formula_weight         639.97
_space_group_IT_number           90
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4ab 2ab'
_symmetry_space_group_name_H-M   'P 4 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.441(5)
_cell_length_b                   21.441(5)
_cell_length_c                   9.655(2)
_cell_measurement_temperature    283(2)
_cell_volume                     4438.6(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      283(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            72024
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.8910
_exptl_absorpt_correction_T_min  0.8910
_exptl_crystal_density_diffrn    0.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.509
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         5104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.509
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2284
_refine_ls_wR_factor_ref         0.2342
_reflns_number_gt                4663
_reflns_number_total             5104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2015-424-221-225.cif
_cod_data_source_block           ydkr-sr
_cod_original_cell_volume        4438.4(17)
_cod_original_sg_symbol_H-M      P4212
_cod_database_code               1518909
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-y, -x, -z'
'y, x, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.5000 0.35545(7) 0.0470(3) Uani 1 4 d S . .
Zn2 Zn 0.0000 0.5000 0.05132(7) 0.0508(3) Uani 1 4 d S . .
N1 N 0.0000 0.5000 0.5668(5) 0.0446(13) Uani 1 4 d S . .
N2 N 0.0000 0.5000 -0.1613(5) 0.0462(13) Uani 1 4 d S . .
O1 O 0.0631(2) 0.4310(2) 0.0894(3) 0.0778(10) Uani 1 1 d . . .
C10 C 0.0728(2) 0.4048(2) 0.2039(5) 0.0627(12) Uani 1 1 d . . .
C11 C 0.1575(2) 0.2526(3) 0.1039(5) 0.0671(12) Uani 1 1 d . . .
C12 C 0.1118(2) 0.3017(2) 0.1011(5) 0.0621(12) Uani 1 1 d . . .
C13 C 0.1163(2) 0.3494(2) 0.2050(5) 0.0621(11) Uani 1 1 d . . .
C14 C 0.1616(3) 0.3468(3) 0.3053(4) 0.0761(14) Uani 1 1 d . . .
H1 H 0.1639 0.3774 0.3734 0.091 Uiso 1 1 calc R . .
C15 C 0.2046(3) 0.2972(3) 0.3041(5) 0.0862(16) Uani 1 1 d . . .
H2 H 0.2344 0.2950 0.3738 0.103 Uiso 1 1 calc R . .
C16 C 0.0640(2) 0.2987(3) 0.0044(6) 0.0806(16) Uani 1 1 d . . .
H3 H 0.0335 0.3296 0.0027 0.097 Uiso 1 1 calc R . .
C17 C 0.2040(3) 0.2533(3) 0.2063(7) 0.0826(15) Uani 1 1 d . . .
H4 H 0.2349 0.2228 0.2059 0.099 Uiso 1 1 calc R . .
C18 C 0.1553(3) 0.2045(3) 0.0031(7) 0.0817(16) Uani 1 1 d . . .
C19 C 0.0614(3) 0.2497(4) -0.0902(7) 0.097(2) Uani 1 1 d . . .
H5 H 0.0284 0.2480 -0.1525 0.117 Uiso 1 1 calc R . .
C20 C 0.0366(6) 0.4477(6) -0.2163(13) 0.063(3) Uiso 0.38 1 d P . 1
H6 H 0.0197 0.4089 -0.1814 0.076 Uiso 0.38 1 calc PR . 1
H7 H 0.0793 0.4512 -0.1840 0.076 Uiso 0.38 1 calc PR . 1
O6 O 0.1003(3) 0.1596(3) -0.1888(7) 0.148(2) Uani 1 1 d . . .
H29 H 0.1288 0.1344 -0.1802 0.222 Uiso 1 1 calc R . .
C25 C 0.1060(3) 0.2039(3) -0.0942(8) 0.0917(18) Uani 1 1 d . . .
O5 O 0.05168(18) 0.42231(17) 0.3180(3) 0.0715(11) Uani 1 1 d . . .
C33 C 0.0361(5) 0.4464(5) 0.6239(10) 0.045(2) Uiso 0.38 1 d P . 1
H10 H 0.0786 0.4482 0.5897 0.054 Uiso 0.38 1 calc PR . 1
H11 H 0.0176 0.4077 0.5923 0.054 Uiso 0.38 1 calc PR . 1
C1 C 0.0640(4) 0.4867(4) -0.2194(10) 0.042(2) Uiso 0.38 1 d P . 2
H8 H 0.0779 0.4459 -0.1891 0.050 Uiso 0.38 1 calc PR . 2
H9 H 0.0934 0.5175 -0.1853 0.050 Uiso 0.38 1 calc PR . 2
C46 C 0.0621(5) 0.4889(5) 0.6216(11) 0.049(2) Uiso 0.38 1 d P . 2
H12 H 0.0898 0.5217 0.5895 0.058 Uiso 0.38 1 calc PR . 2
H13 H 0.0776 0.4496 0.5855 0.058 Uiso 0.38 1 calc PR . 2
N4 N 0.0278(7) 0.2269(6) 0.4030(17) 0.206(6) Uani 1 1 d . . .
O8 O 0.0636(6) 0.1541(6) 0.2664(14) 0.245(6) Uani 1 1 d . . .
C54 C 0.0607(12) 0.1932(10) 0.345(4) 0.38(2) Uani 1 1 d . . .
H28 H 0.1011 0.2018 0.3737 0.454 Uiso 1 1 calc R . .
C55 C -0.0132(18) 0.238(2) 0.327(4) 0.50(3) Uani 1 1 d . . .
H21 H -0.0423 0.2658 0.3715 0.749 Uiso 1 1 calc R . .
H22 H -0.0341 0.2005 0.3010 0.749 Uiso 1 1 calc R . .
H23 H 0.0031 0.2582 0.2453 0.749 Uiso 1 1 calc R . .
C56 C 0.0346(14) 0.2809(9) 0.5156(17) 0.330(18) Uani 1 1 d . . .
H18 H -0.0060 0.2963 0.5398 0.494 Uiso 1 1 calc R . .
H19 H 0.0593 0.3143 0.4780 0.494 Uiso 1 1 calc R . .
H20 H 0.0547 0.2646 0.5968 0.494 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'
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'
H H 0.0000 0.0000 '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
O5 Zn1 O5 159.53(19) 7_455 8
O5 Zn1 O5 88.19(3) 7_455 2_565
O5 Zn1 O5 88.19(3) 8 2_565
O5 Zn1 O5 88.19(3) 7_455 .
O5 Zn1 O5 88.19(3) 8 .
O5 Zn1 O5 159.53(19) 2_565 .
O5 Zn1 N1 100.23(9) 7_455 .
O5 Zn1 N1 100.23(9) 8 .
O5 Zn1 N1 100.23(9) 2_565 .
O5 Zn1 N1 100.23(10) . .
O5 Zn1 Zn2 79.77(9) 7_455 .
O5 Zn1 Zn2 79.77(9) 8 .
O5 Zn1 Zn2 79.77(9) 2_565 .
O5 Zn1 Zn2 79.77(9) . .
N1 Zn1 Zn2 180.000(1) . .
O1 Zn2 O1 88.13(3) 8 .
O1 Zn2 O1 159.22(17) 8 7_455
O1 Zn2 O1 88.14(3) . 7_455
O1 Zn2 O1 88.14(3) 8 2_565
O1 Zn2 O1 159.22(17) . 2_565
O1 Zn2 O1 88.14(3) 7_455 2_565
O1 Zn2 N2 100.39(8) 8 .
O1 Zn2 N2 100.39(8) . .
O1 Zn2 N2 100.39(8) 7_455 .
O1 Zn2 N2 100.39(8) 2_565 .
O1 Zn2 Zn1 79.61(8) 8 .
O1 Zn2 Zn1 79.61(8) . .
O1 Zn2 Zn1 79.61(8) 7_455 .
O1 Zn2 Zn1 79.61(8) 2_565 .
N2 Zn2 Zn1 180.000(1) . .
C46 N1 C46 82.4(3) 7_455 .
C46 N1 C46 82.4(3) 7_455 2_565
C46 N1 C46 137.3(9) . 2_565
C46 N1 C46 137.3(9) 7_455 8
C46 N1 C46 82.4(3) . 8
C46 N1 C46 82.4(3) 2_565 8
C46 N1 C33 42.5(7) 7_455 7_455
C46 N1 C33 119.1(7) . 7_455
C46 N1 C33 40.9(7) 2_565 7_455
C46 N1 C33 117.9(6) 8 7_455
C46 N1 C33 117.9(6) 7_455 8
C46 N1 C33 40.9(7) . 8
C46 N1 C33 119.1(7) 2_565 8
C46 N1 C33 42.5(7) 8 8
C33 N1 C33 136.6(9) 7_455 8
C46 N1 C33 40.9(7) 7_455 .
C46 N1 C33 42.5(7) . .
C46 N1 C33 117.9(6) 2_565 .
C46 N1 C33 119.1(7) 8 .
C33 N1 C33 82.2(3) 7_455 .
C33 N1 C33 82.1(3) 8 .
C46 N1 C33 119.1(7) 7_455 2_565
C46 N1 C33 117.9(6) . 2_565
C46 N1 C33 42.5(7) 2_565 2_565
C46 N1 C33 40.9(7) 8 2_565
C33 N1 C33 82.1(3) 7_455 2_565
C33 N1 C33 82.1(3) 8 2_565
C33 N1 C33 136.6(9) . 2_565
C46 N1 Zn1 111.4(5) 7_455 .
C46 N1 Zn1 111.4(5) . .
C46 N1 Zn1 111.4(5) 2_565 .
C46 N1 Zn1 111.4(5) 8 .
C33 N1 Zn1 111.7(4) 7_455 .
C33 N1 Zn1 111.7(4) 8 .
C33 N1 Zn1 111.7(4) . .
C33 N1 Zn1 111.7(4) 2_565 .
C20 N2 C20 82.5(4) . 7_455
C20 N2 C20 82.5(4) . 8
C20 N2 C20 137.6(11) 7_455 8
C20 N2 C20 137.6(11) . 2_565
C20 N2 C20 82.5(4) 7_455 2_565
C20 N2 C20 82.5(4) 8 2_565
C20 N2 C1 119.7(7) . 2_565
C20 N2 C1 43.3(7) 7_455 2_565
C20 N2 C1 117.3(7) 8 2_565
C20 N2 C1 40.1(7) 2_565 2_565
C20 N2 C1 117.3(7) . 8
C20 N2 C1 119.7(7) 7_455 8
C20 N2 C1 40.1(7) 8 8
C20 N2 C1 43.3(7) 2_565 8
C1 N2 C1 82.1(3) 2_565 8
C20 N2 C1 40.1(7) . .
C20 N2 C1 117.3(7) 7_455 .
C20 N2 C1 43.3(7) 8 .
C20 N2 C1 119.7(7) 2_565 .
C1 N2 C1 136.4(8) 2_565 .
C1 N2 C1 82.1(3) 8 .
C20 N2 C1 43.3(7) . 7_455
C20 N2 C1 40.1(7) 7_455 7_455
C20 N2 C1 119.7(7) 8 7_455
C20 N2 C1 117.3(7) 2_565 7_455
C1 N2 C1 82.1(3) 2_565 7_455
C1 N2 C1 136.4(8) 8 7_455
C1 N2 C1 82.1(3) . 7_455
C20 N2 Zn2 111.2(5) . .
C20 N2 Zn2 111.2(5) 7_455 .
C20 N2 Zn2 111.2(5) 8 .
C20 N2 Zn2 111.2(5) 2_565 .
C1 N2 Zn2 111.8(4) 2_565 .
C1 N2 Zn2 111.8(4) 8 .
C1 N2 Zn2 111.8(4) . .
C1 N2 Zn2 111.8(4) 7_455 .
C10 O1 Zn2 126.3(3) . .
O5 C10 O1 125.5(4) . .
O5 C10 C13 117.0(4) . .
O1 C10 C13 117.4(4) . .
C17 C11 C18 121.0(5) . .
C17 C11 C12 119.2(5) . .
C18 C11 C12 119.7(5) . .
C16 C12 C13 123.5(4) . .
C16 C12 C11 118.8(5) . .
C13 C12 C11 117.6(4) . .
C14 C13 C12 120.7(4) . .
C14 C13 C10 118.4(4) . .
C12 C13 C10 120.9(4) . .
C13 C14 C15 119.3(5) . .
C17 C15 C14 122.3(5) . .
C12 C16 C19 120.3(5) . .
C15 C17 C11 120.9(5) . .
C25 C18 C11 119.2(5) . .
C25 C18 C18 119.7(6) . 6
C11 C18 C18 121.1(6) . 6
C25 C19 C16 122.1(6) . .
N2 C20 C33 111.8(9) . 1_554
N2 C20 C20 48.76(18) . 8
C33 C20 C20 91.1(7) 1_554 8
N2 C20 C20 48.76(18) . 7_455
C33 C20 C20 89.8(7) 1_554 7_455
C20 C20 C20 90.000(2) 8 7_455
O6 C25 C19 118.0(7) . .
O6 C25 C18 122.3(7) . .
C19 C25 C18 119.7(6) . .
C10 O5 Zn1 126.9(3) . .
N1 C33 C20 111.1(9) . 1_556
N1 C33 C33 48.93(15) . 8
C20 C33 C33 88.9(7) 1_556 8
N1 C33 C33 48.92(15) . 7_455
C20 C33 C33 90.2(6) 1_556 7_455
C33 C33 C33 89.998(1) 8 7_455
N2 C1 C46 110.0(7) . 1_554
N2 C1 C1 48.97(14) . 8
C46 C1 C1 87.8(6) 1_554 8
N2 C1 C1 48.97(14) . 7_455
C46 C1 C1 89.7(5) 1_554 7_455
C1 C1 C1 90.001(2) 8 7_455
N1 C46 C1 113.1(8) . 1_556
N1 C46 C46 48.81(16) . 8
C1 C46 C46 92.2(6) 1_556 8
N1 C46 C46 48.81(16) . 7_455
C1 C46 C46 90.2(6) 1_556 7_455
C46 C46 C46 90.000(4) 8 7_455
C54 N4 C55 106(3) . .
C54 N4 C56 137(3) . .
C55 N4 C56 110(3) . .
O8 C54 N4 145(4) . .
O8 C54 C55 112(3) . .
N4 C54 C55 37.2(17) . .
N4 C55 C54 36.5(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 2.033(3) 7_455
Zn1 O5 2.033(3) 8
Zn1 O5 2.033(3) 2_565
Zn1 O5 2.033(3) .
Zn1 N1 2.041(5) .
Zn1 Zn2 2.9364(11) .
Zn2 O1 2.038(3) 8
Zn2 O1 2.038(3) .
Zn2 O1 2.038(3) 7_455
Zn2 O1 2.038(3) 2_565
Zn2 N2 2.053(5) .
N1 C46 1.453(10) 7_455
N1 C46 1.453(10) .
N1 C46 1.453(10) 2_565
N1 C46 1.453(10) 8
N1 C33 1.490(10) 7_455
N1 C33 1.490(10) 8
N1 C33 1.490(10) .
N1 C33 1.490(10) 2_565
N2 C20 1.468(13) .
N2 C20 1.468(13) 7_455
N2 C20 1.468(13) 8
N2 C20 1.468(13) 2_565
N2 C1 1.509(9) 2_565
N2 C1 1.509(9) 8
N2 C1 1.509(9) .
N2 C1 1.509(9) 7_455
O1 C10 1.258(5) .
C10 O5 1.249(5) .
C10 C13 1.510(6) .
C11 C17 1.404(8) .
C11 C18 1.419(7) .
C11 C12 1.439(7) .
C12 C16 1.389(7) .
C12 C13 1.436(7) .
C13 C14 1.373(7) .
C14 C15 1.406(7) .
C15 C17 1.333(8) .
C16 C19 1.393(9) .
C18 C25 1.413(10) .
C18 C18 1.493(11) 6
C19 C25 1.371(10) .
C20 C33 1.543(17) 1_554
C20 C20 1.935(18) 8
C20 C20 1.935(18) 7_455
O6 C25 1.324(8) .
C33 C20 1.543(17) 1_556
C33 C33 1.958(14) 8
C33 C33 1.958(14) 7_455
C1 C46 1.536(14) 1_554
C1 C1 1.982(13) 8
C1 C1 1.982(13) 7_455
C46 C1 1.536(14) 1_556
C46 C46 1.914(14) 8
C46 C46 1.914(14) 7_455
N4 C54 1.15(2) .
N4 C55 1.17(3) .
N4 C56 1.60(2) .
O8 C54 1.13(3) .
C54 C55 1.86(4) .
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
O5 Zn1 Zn2 O1 171.2(2) 7_455 . . 8
O5 Zn1 Zn2 O1 -8.8(2) 8 . . 8
O5 Zn1 Zn2 O1 81.2(2) 2_565 . . 8
O5 Zn1 Zn2 O1 -98.8(2) . . . 8
N1 Zn1 Zn2 O1 -132(83) . . . 8
O5 Zn1 Zn2 O1 -98.8(2) 7_455 . . .
O5 Zn1 Zn2 O1 81.2(2) 8 . . .
O5 Zn1 Zn2 O1 171.2(2) 2_565 . . .
O5 Zn1 Zn2 O1 -8.8(2) . . . .
N1 Zn1 Zn2 O1 -42(31) . . . .
O5 Zn1 Zn2 O1 -8.8(2) 7_455 . . 7_455
O5 Zn1 Zn2 O1 171.2(2) 8 . . 7_455
O5 Zn1 Zn2 O1 -98.8(2) 2_565 . . 7_455
O5 Zn1 Zn2 O1 81.2(2) . . . 7_455
N1 Zn1 Zn2 O1 48(31) . . . 7_455
O5 Zn1 Zn2 O1 81.2(2) 7_455 . . 2_565
O5 Zn1 Zn2 O1 -98.8(2) 8 . . 2_565
O5 Zn1 Zn2 O1 -8.8(2) 2_565 . . 2_565
O5 Zn1 Zn2 O1 171.2(2) . . . 2_565
N1 Zn1 Zn2 O1 138(80) . . . 2_565
O5 Zn1 Zn2 N2 124(100) 7_455 . . .
O5 Zn1 Zn2 N2 -56(100) 8 . . .
O5 Zn1 Zn2 N2 34(100) 2_565 . . .
O5 Zn1 Zn2 N2 -146(100) . . . .
N1 Zn1 Zn2 N2 0(56) . . . .
O5 Zn1 N1 C46 46.2(5) 7_455 . . 7_455
O5 Zn1 N1 C46 -133.8(5) 8 . . 7_455
O5 Zn1 N1 C46 136.2(5) 2_565 . . 7_455
O5 Zn1 N1 C46 -43.8(5) . . . 7_455
Zn2 Zn1 N1 C46 -10(100) . . . 7_455
O5 Zn1 N1 C46 136.2(5) 7_455 . . .
O5 Zn1 N1 C46 -43.8(5) 8 . . .
O5 Zn1 N1 C46 -133.8(5) 2_565 . . .
O5 Zn1 N1 C46 46.2(5) . . . .
Zn2 Zn1 N1 C46 80(100) . . . .
O5 Zn1 N1 C46 -43.8(5) 7_455 . . 2_565
O5 Zn1 N1 C46 136.2(5) 8 . . 2_565
O5 Zn1 N1 C46 46.2(5) 2_565 . . 2_565
O5 Zn1 N1 C46 -133.8(5) . . . 2_565
Zn2 Zn1 N1 C46 -100(100) . . . 2_565
O5 Zn1 N1 C46 -133.8(5) 7_455 . . 8
O5 Zn1 N1 C46 46.2(5) 8 . . 8
O5 Zn1 N1 C46 -43.8(5) 2_565 . . 8
O5 Zn1 N1 C46 136.2(5) . . . 8
Zn2 Zn1 N1 C46 170(100) . . . 8
O5 Zn1 N1 C33 0.3(4) 7_455 . . 7_455
O5 Zn1 N1 C33 -179.7(4) 8 . . 7_455
O5 Zn1 N1 C33 90.3(4) 2_565 . . 7_455
O5 Zn1 N1 C33 -89.7(4) . . . 7_455
Zn2 Zn1 N1 C33 -56(100) . . . 7_455
O5 Zn1 N1 C33 -179.7(4) 7_455 . . 8
O5 Zn1 N1 C33 0.3(4) 8 . . 8
O5 Zn1 N1 C33 -89.7(4) 2_565 . . 8
O5 Zn1 N1 C33 90.3(4) . . . 8
Zn2 Zn1 N1 C33 124(100) . . . 8
O5 Zn1 N1 C33 90.3(4) 7_455 . . .
O5 Zn1 N1 C33 -89.7(4) 8 . . .
O5 Zn1 N1 C33 -179.7(4) 2_565 . . .
O5 Zn1 N1 C33 0.3(4) . . . .
Zn2 Zn1 N1 C33 34(100) . . . .
O5 Zn1 N1 C33 -89.7(4) 7_455 . . 2_565
O5 Zn1 N1 C33 90.3(4) 8 . . 2_565
O5 Zn1 N1 C33 0.3(4) 2_565 . . 2_565
O5 Zn1 N1 C33 -179.7(4) . . . 2_565
Zn2 Zn1 N1 C33 -146(100) . . . 2_565
O1 Zn2 N2 C20 97.5(6) 8 . . .
O1 Zn2 N2 C20 7.5(6) . . . .
O1 Zn2 N2 C20 -82.5(6) 7_455 . . .
O1 Zn2 N2 C20 -172.5(6) 2_565 . . .
Zn1 Zn2 N2 C20 145(100) . . . .
O1 Zn2 N2 C20 -172.5(6) 8 . . 7_455
O1 Zn2 N2 C20 97.5(6) . . . 7_455
O1 Zn2 N2 C20 7.5(6) 7_455 . . 7_455
O1 Zn2 N2 C20 -82.5(6) 2_565 . . 7_455
Zn1 Zn2 N2 C20 -125(100) . . . 7_455
O1 Zn2 N2 C20 7.5(6) 8 . . 8
O1 Zn2 N2 C20 -82.5(6) . . . 8
O1 Zn2 N2 C20 -172.5(6) 7_455 . . 8
O1 Zn2 N2 C20 97.5(6) 2_565 . . 8
Zn1 Zn2 N2 C20 55(100) . . . 8
O1 Zn2 N2 C20 -82.5(6) 8 . . 2_565
O1 Zn2 N2 C20 -172.5(6) . . . 2_565
O1 Zn2 N2 C20 97.5(6) 7_455 . . 2_565
O1 Zn2 N2 C20 7.5(6) 2_565 . . 2_565
Zn1 Zn2 N2 C20 -35(100) . . . 2_565
O1 Zn2 N2 C1 -125.8(4) 8 . . 2_565
O1 Zn2 N2 C1 144.2(4) . . . 2_565
O1 Zn2 N2 C1 54.2(4) 7_455 . . 2_565
O1 Zn2 N2 C1 -35.8(4) 2_565 . . 2_565
Zn1 Zn2 N2 C1 -78(100) . . . 2_565
O1 Zn2 N2 C1 -35.8(4) 8 . . 8
O1 Zn2 N2 C1 -125.8(4) . . . 8
O1 Zn2 N2 C1 144.2(4) 7_455 . . 8
O1 Zn2 N2 C1 54.2(4) 2_565 . . 8
Zn1 Zn2 N2 C1 12(100) . . . 8
O1 Zn2 N2 C1 54.2(4) 8 . . .
O1 Zn2 N2 C1 -35.8(4) . . . .
O1 Zn2 N2 C1 -125.8(4) 7_455 . . .
O1 Zn2 N2 C1 144.2(4) 2_565 . . .
Zn1 Zn2 N2 C1 102(100) . . . .
O1 Zn2 N2 C1 144.2(4) 8 . . 7_455
O1 Zn2 N2 C1 54.2(4) . . . 7_455
O1 Zn2 N2 C1 -35.8(4) 7_455 . . 7_455
O1 Zn2 N2 C1 -125.8(4) 2_565 . . 7_455
Zn1 Zn2 N2 C1 -168(100) . . . 7_455
O1 Zn2 O1 C10 92.8(5) 8 . . .
O1 Zn2 O1 C10 -66.8(5) 7_455 . . .
O1 Zn2 O1 C10 13.0(5) 2_565 . . .
N2 Zn2 O1 C10 -167.0(5) . . . .
Zn1 Zn2 O1 C10 13.0(5) . . . .
Zn2 O1 C10 O5 -10.7(8) . . . .
Zn2 O1 C10 C13 172.8(4) . . . .
C17 C11 C12 C16 -176.4(5) . . . .
C18 C11 C12 C16 4.0(8) . . . .
C17 C11 C12 C13 -0.1(8) . . . .
C18 C11 C12 C13 -179.7(5) . . . .
C16 C12 C13 C14 174.2(5) . . . .
C11 C12 C13 C14 -1.9(8) . . . .
C16 C12 C13 C10 -7.8(8) . . . .
C11 C12 C13 C10 176.1(5) . . . .
O5 C10 C13 C14 -43.4(7) . . . .
O1 C10 C13 C14 133.4(5) . . . .
O5 C10 C13 C12 138.6(5) . . . .
O1 C10 C13 C12 -44.7(7) . . . .
C12 C13 C14 C15 1.2(8) . . . .
C10 C13 C14 C15 -176.9(5) . . . .
C13 C14 C15 C17 1.8(10) . . . .
C13 C12 C16 C19 -177.6(6) . . . .
C11 C12 C16 C19 -1.5(9) . . . .
C14 C15 C17 C11 -4.0(11) . . . .
C18 C11 C17 C15 -177.3(6) . . . .
C12 C11 C17 C15 3.1(9) . . . .
C17 C11 C18 C25 177.1(6) . . . .
C12 C11 C18 C25 -3.3(9) . . . .
C17 C11 C18 C18 -3.9(9) . . . 6
C12 C11 C18 C18 175.7(5) . . . 6
C12 C16 C19 C25 -1.6(11) . . . .
C20 N2 C20 C33 69.1(9) 7_455 . . 1_554
C20 N2 C20 C33 -71.1(9) 8 . . 1_554
C20 N2 C20 C33 -1.0(8) 2_565 . . 1_554
C1 N2 C20 C33 46.1(13) 2_565 . . 1_554
C1 N2 C20 C33 -50.5(13) 8 . . 1_554
C1 N2 C20 C33 -81.9(13) . . . 1_554
C1 N2 C20 C33 79.3(12) 7_455 . . 1_554
Zn2 N2 C20 C33 179.0(8) . . . 1_554
C20 N2 C20 C20 140.2(9) 7_455 . . 8
C20 N2 C20 C20 70.1(4) 2_565 . . 8
C1 N2 C20 C20 117.2(9) 2_565 . . 8
C1 N2 C20 C20 20.6(6) 8 . . 8
C1 N2 C20 C20 -10.8(12) . . . 8
C1 N2 C20 C20 150.4(6) 7_455 . . 8
Zn2 N2 C20 C20 -109.9(4) . . . 8
C20 N2 C20 C20 -140.2(9) 8 . . 7_455
C20 N2 C20 C20 -70.1(4) 2_565 . . 7_455
C1 N2 C20 C20 -23.0(7) 2_565 . . 7_455
C1 N2 C20 C20 -119.6(9) 8 . . 7_455
C1 N2 C20 C20 -151.0(7) . . . 7_455
C1 N2 C20 C20 10.2(12) 7_455 . . 7_455
Zn2 N2 C20 C20 109.9(4) . . . 7_455
C16 C19 C25 O6 -179.0(7) . . . .
C16 C19 C25 C18 2.3(12) . . . .
C11 C18 C25 O6 -178.4(6) . . . .
C18 C18 C25 O6 2.6(10) 6 . . .
C11 C18 C25 C19 0.2(10) . . . .
C18 C18 C25 C19 -178.8(6) 6 . . .
O1 C10 O5 Zn1 -3.6(8) . . . .
C13 C10 O5 Zn1 172.9(3) . . . .
O5 Zn1 O5 C10 89.7(4) 7_455 . . .
O5 Zn1 O5 C10 -70.2(4) 8 . . .
O5 Zn1 O5 C10 9.7(4) 2_565 . . .
N1 Zn1 O5 C10 -170.3(4) . . . .
Zn2 Zn1 O5 C10 9.7(4) . . . .
C46 N1 C33 C20 -83.0(12) 7_455 . . 1_556
C46 N1 C33 C20 80.6(13) . . . 1_556
C46 N1 C33 C20 -50.1(12) 2_565 . . 1_556
C46 N1 C33 C20 46.9(12) 8 . . 1_556
C33 N1 C33 C20 -70.7(9) 7_455 . . 1_556
C33 N1 C33 C20 68.7(8) 8 . . 1_556
C33 N1 C33 C20 -1.0(8) 2_565 . . 1_556
Zn1 N1 C33 C20 179.0(8) . . . 1_556
C46 N1 C33 C33 -151.7(7) 7_455 . . 8
C46 N1 C33 C33 11.9(11) . . . 8
C46 N1 C33 C33 -118.9(8) 2_565 . . 8
C46 N1 C33 C33 -21.8(7) 8 . . 8
C33 N1 C33 C33 -139.4(7) 7_455 . . 8
C33 N1 C33 C33 -69.7(3) 2_565 . . 8
Zn1 N1 C33 C33 110.3(3) . . . 8
C46 N1 C33 C33 -12.3(11) 7_455 . . 7_455
C46 N1 C33 C33 151.3(7) . . . 7_455
C46 N1 C33 C33 20.6(6) 2_565 . . 7_455
C46 N1 C33 C33 117.6(8) 8 . . 7_455
C33 N1 C33 C33 139.4(7) 8 . . 7_455
C33 N1 C33 C33 69.7(3) 2_565 . . 7_455
Zn1 N1 C33 C33 -110.3(3) . . . 7_455
C20 N2 C1 C46 84.0(12) . . . 1_554
C20 N2 C1 C46 51.3(11) 7_455 . . 1_554
C20 N2 C1 C46 -80.3(11) 8 . . 1_554
C20 N2 C1 C46 -45.9(11) 2_565 . . 1_554
C1 N2 C1 C46 1.5(6) 2_565 . . 1_554
C1 N2 C1 C46 -68.2(7) 8 . . 1_554
C1 N2 C1 C46 71.1(7) 7_455 . . 1_554
Zn2 N2 C1 C46 -178.5(6) . . . 1_554
C20 N2 C1 C1 152.1(8) . . . 8
C20 N2 C1 C1 119.4(8) 7_455 . . 8
C20 N2 C1 C1 -12.1(11) 8 . . 8
C20 N2 C1 C1 22.2(7) 2_565 . . 8
C1 N2 C1 C1 69.6(3) 2_565 . . 8
C1 N2 C1 C1 139.2(7) 7_455 . . 8
Zn2 N2 C1 C1 -110.4(3) . . . 8
C20 N2 C1 C1 12.9(12) . . . 7_455
C20 N2 C1 C1 -19.8(7) 7_455 . . 7_455
C20 N2 C1 C1 -151.4(8) 8 . . 7_455
C20 N2 C1 C1 -117.0(8) 2_565 . . 7_455
C1 N2 C1 C1 -69.6(3) 2_565 . . 7_455
C1 N2 C1 C1 -139.2(7) 8 . . 7_455
Zn2 N2 C1 C1 110.4(3) . . . 7_455
C46 N1 C46 C1 -68.5(8) 7_455 . . 1_556
C46 N1 C46 C1 1.5(7) 2_565 . . 1_556
C46 N1 C46 C1 71.5(7) 8 . . 1_556
C33 N1 C46 C1 -46.2(12) 7_455 . . 1_556
C33 N1 C46 C1 82.6(12) 8 . . 1_556
C33 N1 C46 C1 -79.2(11) . . . 1_556
C33 N1 C46 C1 50.5(12) 2_565 . . 1_556
Zn1 N1 C46 C1 -178.5(7) . . . 1_556
C46 N1 C46 C46 -140.0(8) 7_455 . . 8
C46 N1 C46 C46 -70.0(4) 2_565 . . 8
C33 N1 C46 C46 -117.8(8) 7_455 . . 8
C33 N1 C46 C46 11.1(11) 8 . . 8
C33 N1 C46 C46 -150.7(6) . . . 8
C33 N1 C46 C46 -21.0(7) 2_565 . . 8
Zn1 N1 C46 C46 110.0(4) . . . 8
C46 N1 C46 C46 70.0(4) 2_565 . . 7_455
C46 N1 C46 C46 140.0(8) 8 . . 7_455
C33 N1 C46 C46 22.2(6) 7_455 . . 7_455
C33 N1 C46 C46 151.1(7) 8 . . 7_455
C33 N1 C46 C46 -10.8(11) . . . 7_455
C33 N1 C46 C46 119.0(8) 2_565 . . 7_455
Zn1 N1 C46 C46 -110.0(4) . . . 7_455
C55 N4 C54 O8 -34(5) . . . .
C56 N4 C54 O8 179(3) . . . .
C56 N4 C54 C55 -147(3) . . . .
C56 N4 C55 C54 157(2) . . . .
O8 C54 C55 N4 160(2) . . . .
