#------------------------------------------------------------------------------
#$Date: 2016-09-13 09:16:47 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186537 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/65/7226533.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_7226533
loop_
_publ_author_name
'Karmakar, Anirban'
'Rúbio, Guilherme M. D. M.'
'Guedes da Silva, M. Fátima C.'
'Ribeiro, Ana'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 ZnII and CdII MOFs based on Amidoisophthalic acid ligand: Synthesis,
 Structure and Catalytic Application in Transesterification
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA17518J
_journal_year                    2016
_chemical_formula_moiety         'C25 H19 N3 O7 Zn'
_chemical_formula_sum            'C25 H19 N3 O7 Zn'
_chemical_formula_weight         538.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-23 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.73(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.439(11)
_cell_length_b                   10.758(7)
_cell_length_c                   28.81(2)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.40
_cell_volume                     4785(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury CSD 3.5.1, 2008'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            26406
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.442
_diffrn_reflns_theta_min         2.307
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       Block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.975
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4408
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0956
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1398P)²+45.7862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2488
_refine_ls_wR_factor_ref         0.2761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3267
_reflns_number_total             4408
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra17518j2.cif
_cod_data_source_block           4
_cod_database_code               7226533
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.711
_shelx_estimated_absorpt_t_max   0.900
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6345(6) 0.4311(10) 0.3272(3) 0.081(3) Uani 1 1 d . . . . .
H1 H 0.6914 0.4566 0.3320 0.097 Uiso 1 1 calc R U . . .
C2 C 0.6024(6) 0.4279(10) 0.2824(3) 0.077(3) Uani 1 1 d . . . . .
H2 H 0.6379 0.4490 0.2578 0.092 Uiso 1 1 calc R U . . .
C3 C 0.5192(5) 0.3941(8) 0.2742(3) 0.0597(18) Uani 1 1 d . . . . .
C4 C 0.4710(6) 0.3592(10) 0.3113(3) 0.082(3) Uani 1 1 d . . . . .
H4 H 0.4138 0.3339 0.3073 0.099 Uiso 1 1 calc R U . . .
C5 C 0.5090(6) 0.3621(11) 0.3552(3) 0.083(3) Uani 1 1 d . . . . .
H5 H 0.4761 0.3359 0.3802 0.100 Uiso 1 1 calc R U . . .
C6 C 0.5028(5) 0.2720(8) 0.4715(3) 0.065(2) Uani 1 1 d . . . . .
H6 H 0.4671 0.3414 0.4692 0.078 Uiso 1 1 calc R U . . .
C7 C 0.4686(5) 0.1661(8) 0.4876(3) 0.064(2) Uani 1 1 d . . . . .
H7 H 0.4110 0.1642 0.4968 0.077 Uiso 1 1 calc R U . . .
C8 C 0.5185(4) 0.0598(7) 0.4907(2) 0.0510(17) Uani 1 1 d . . . . .
C9 C 0.6028(5) 0.0703(8) 0.4772(3) 0.064(2) Uani 1 1 d . . . . .
H9 H 0.6391 0.0013 0.4787 0.077 Uiso 1 1 calc R U . . .
C10 C 0.6339(5) 0.1798(8) 0.4619(3) 0.067(2) Uani 1 1 d . . . . .
H10 H 0.6916 0.1838 0.4531 0.081 Uiso 1 1 calc R U . . .
C11 C 0.5245(5) 0.6367(8) 0.4202(3) 0.0629(19) Uani 1 1 d . U . . .
C12 C 0.5000(5) 0.7598(8) 0.4000(2) 0.0580(19) Uani 1 1 d . . . . .
C13 C 0.5585(5) 0.8279(8) 0.3747(3) 0.065(2) Uani 1 1 d . . . . .
H13 H 0.6131 0.7951 0.3690 0.077 Uiso 1 1 calc R U . . .
C14 C 0.5373(5) 0.9436(8) 0.3577(3) 0.0605(19) Uani 1 1 d . . . . .
C15 C 0.4576(5) 0.9939(8) 0.3673(3) 0.0593(19) Uani 1 1 d . . . . .
H15 H 0.4440 1.0738 0.3572 0.071 Uiso 1 1 calc R U . . .
C16 C 0.3973(4) 0.9256(7) 0.3919(2) 0.0516(17) Uani 1 1 d . . . . .
C17 C 0.4182(4) 0.8068(7) 0.4074(2) 0.0516(17) Uani 1 1 d . . . . .
H17 H 0.3771 0.7591 0.4226 0.062 Uiso 1 1 calc R U . . .
C18 C 0.6737(10) 1.0320(15) 0.3365(5) 0.064(5) Uani 0.519(18) 1 d D . P A 1
C19 C 0.7193(10) 1.1063(13) 0.3017(5) 0.064(5) Uani 0.519(18) 1 d DG U P A 1
C20 C 0.7940(12) 1.1660(17) 0.3174(4) 0.080(6) Uani 0.519(18) 1 d G U P A 1
H20 H 0.8115 1.1584 0.3483 0.096 Uiso 0.519(18) 1 calc R U P A 1
C21 C 0.8424(11) 1.237(2) 0.2869(6) 0.107(9) Uani 0.519(18) 1 d G U P A 1
H21 H 0.8924 1.2770 0.2974 0.128 Uiso 0.519(18) 1 calc R U P A 1
C22 C 0.8162(12) 1.248(2) 0.2408(6) 0.089(10) Uani 0.519(18) 1 d G U P A 1
H22 H 0.8487 1.2959 0.2204 0.107 Uiso 0.519(18) 1 calc R U P A 1
C23 C 0.7416(11) 1.1887(19) 0.2251(5) 0.077(6) Uani 0.519(18) 1 d G U P A 1
H23 H 0.7240 1.1962 0.1942 0.093 Uiso 0.519(18) 1 calc R U P A 1
C24 C 0.6931(8) 1.1176(14) 0.2556(6) 0.068(6) Uani 0.519(18) 1 d G U P A 1
H24 H 0.6432 1.0776 0.2451 0.082 Uiso 0.519(18) 1 calc R U P A 1
N1 N 0.5883(4) 0.3996(7) 0.3635(2) 0.0644(17) Uani 1 1 d . . . . .
N2 N 0.5854(4) 0.2835(6) 0.45860(19) 0.0540(15) Uani 1 1 d . . . . .
N3 N 0.5983(6) 1.0124(9) 0.3313(3) 0.086(2) Uani 1 1 d . . . . .
C25 C 0.8103(5) 0.4793(7) 0.4044(3) 0.0577(18) Uani 1 1 d . U . . .
O1 O 0.6662(5) 0.4843(7) 0.5084(2) 0.079(2) Uani 1 1 d . . . . .
O6 O 0.7575(3) 0.4061(5) 0.42009(18) 0.0602(13) Uani 1 1 d . U . . .
O3 O 0.6050(4) 0.6159(6) 0.4226(2) 0.0807(17) Uani 1 1 d . U . . .
O4 O 0.4703(5) 0.5647(6) 0.4330(2) 0.0836(18) Uani 1 1 d . U . . .
O5 O 0.7117(9) 0.9867(14) 0.3696(5) 0.091(4) Uani 0.5 1 d D U P . .
O7 O 0.7994(5) 0.5918(7) 0.3965(3) 0.098(2) Uani 1 1 d . U . . .
Zn1 Zn 0.63857(5) 0.44552(8) 0.43449(3) 0.0566(4) Uani 1 1 d . . . . .
O5B O 0.5345(8) 1.0551(14) 0.2683(5) 0.088(4) Uani 0.5 1 d D . P B -1
C18B C 0.6010(11) 1.0579(18) 0.2918(6) 0.065(5) Uani 0.481(18) 1 d . . P A 2
O1S O 0.7399(8) 0.6934(12) 0.5542(4) 0.169(4) Uani 1 1 d . U . . .
C19B C 0.6810(10) 1.1216(17) 0.2743(7) 0.067(6) Uani 0.481(18) 1 d DG U P A 2
C24B C 0.6909(10) 1.1329(18) 0.2266(6) 0.076(6) Uani 0.481(18) 1 d G U P A 2
H24B H 0.6497 1.0991 0.2064 0.091 Uiso 0.481(18) 1 calc R U P A 2
C23B C 0.7624(13) 1.195(2) 0.2090(5) 0.082(7) Uani 0.481(18) 1 d G U P A 2
H23B H 0.7690 1.2022 0.1771 0.099 Uiso 0.481(18) 1 calc R U P A 2
C22B C 0.8240(12) 1.245(3) 0.2391(7) 0.101(12) Uani 0.481(18) 1 d G U P A 2
H22B H 0.8719 1.2865 0.2274 0.121 Uiso 0.481(18) 1 calc R U P A 2
C21B C 0.8141(12) 1.234(3) 0.2868(7) 0.104(9) Uani 0.481(18) 1 d G U P A 2
H21B H 0.8554 1.2677 0.3070 0.125 Uiso 0.481(18) 1 calc R U P A 2
C20B C 0.7426(14) 1.1721(19) 0.3044(5) 0.083(7) Uani 0.481(18) 1 d G U P A 2
H20B H 0.7360 1.1646 0.3363 0.100 Uiso 0.481(18) 1 calc R U P A 2
H1B H 0.646(9) 0.452(13) 0.530(5) 0.125 Uiso 1 1 d . U . C 2
H1C H 0.679(10) 0.543(13) 0.508(6) 0.125 Uiso 1 1 d . U . D 2
H3N H 0.5764 1.0472 0.3062 0.125 Uiso 0.5 1 d . U P E 2
H3B H 0.6449 1.0283 0.3466 0.125 Uiso 0.5 1 d . U P F -1
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_3
N1 C1 C2 123.0(9) .
N1 C1 H1 118.5 .
C2 C1 H1 118.5 .
C3 C2 C1 120.1(8) .
C3 C2 H2 120.0 .
C1 C2 H2 120.0 .
C2 C3 C4 117.6(7) .
C2 C3 C3 121.6(9) 2_655
C4 C3 C3 120.8(9) 2_655
C3 C4 C5 118.7(8) .
C3 C4 H4 120.7 .
C5 C4 H4 120.7 .
N1 C5 C4 123.8(8) .
N1 C5 H5 118.1 .
C4 C5 H5 118.1 .
C7 C6 N2 123.8(7) .
C7 C6 H6 118.1 .
N2 C6 H6 118.1 .
C6 C7 C8 120.2(7) .
C6 C7 H7 119.9 .
C8 C7 H7 119.9 .
C9 C8 C7 116.5(7) .
C9 C8 C8 122.5(7) 5_656
C7 C8 C8 121.0(8) 5_656
C10 C9 C8 120.6(7) .
C10 C9 H9 119.7 .
C8 C9 H9 119.7 .
N2 C10 C9 123.1(7) .
N2 C10 H10 118.4 .
C9 C10 H10 118.4 .
O4 C11 O3 123.8(8) .
O4 C11 C12 121.1(8) .
O3 C11 C12 115.1(8) .
C17 C12 C13 119.6(7) .
C17 C12 C11 119.6(7) .
C13 C12 C11 120.8(7) .
C14 C13 C12 120.9(7) .
C14 C13 H13 119.5 .
C12 C13 H13 119.5 .
C15 C14 C13 119.7(8) .
C15 C14 N3 120.0(8) .
C13 C14 N3 120.3(7) .
C14 C15 C16 120.1(7) .
C14 C15 H15 120.0 .
C16 C15 H15 120.0 .
C15 C16 C17 119.8(6) .
C15 C16 C25 121.5(7) 3_455
C17 C16 C25 118.6(7) 3_455
C12 C17 C16 119.8(7) .
C12 C17 H17 120.1 .
C16 C17 H17 120.1 .
N3 C18 O5 119.4(14) .
N3 C18 C19 119.1(13) .
O5 C18 C19 121.5(15) .
C20 C19 C24 120.0 .
C20 C19 C18 115.6(13) .
C24 C19 C18 124.4(13) .
C19 C20 C21 120.0 .
C19 C20 H20 120.0 .
C21 C20 H20 120.0 .
C20 C21 C22 120.0 .
C20 C21 H21 120.0 .
C22 C21 H21 120.0 .
C23 C22 C21 120.0 .
C23 C22 H22 120.0 .
C21 C22 H22 120.0 .
C22 C23 C24 120.0 .
C22 C23 H23 120.0 .
C24 C23 H23 120.0 .
C23 C24 C19 120.0 .
C23 C24 H24 120.0 .
C19 C24 H24 120.0 .
C5 N1 C1 116.7(7) .
C5 N1 Zn1 123.3(5) .
C1 N1 Zn1 119.0(6) .
C6 N2 C10 115.8(7) .
C6 N2 Zn1 124.0(5) .
C10 N2 Zn1 120.2(5) .
C18 N3 C14 132.4(10) .
C18B N3 C14 136.5(12) .
C14 N3 H3N 114.2(9) .
C14 N3 H3B 112.6(8) .
O6 C25 O7 127.3(8) .
O6 C25 C16 116.1(7) 3_545
O7 C25 C16 116.6(8) 3_545
Zn1 O1 H1B 128(10) .
Zn1 O1 H1C 102(10) .
H1B O1 H1C 124(10) .
C25 O6 Zn1 125.2(5) .
C11 O3 Zn1 116.0(6) .
O3 Zn1 O6 115.0(3) .
O3 Zn1 N2 139.3(2) .
O6 Zn1 N2 105.7(2) .
O3 Zn1 O1 92.2(3) .
O6 Zn1 O1 94.4(2) .
N2 Zn1 O1 84.7(3) .
O3 Zn1 N1 87.7(3) .
O6 Zn1 N1 94.3(2) .
N2 Zn1 N1 89.2(3) .
O1 Zn1 N1 170.5(3) .
N3 C18B C19B 121.6(16) .
C19B C18B H3N 152(2) .
C24B C19B C20B 120.0 .
C24B C19B C18B 118.1(15) .
C20B C19B C18B 121.8(15) .
C23B C24B C19B 120.0 .
C23B C24B H24B 120.0 .
C19B C24B H24B 120.0 .
C24B C23B C22B 120.0 .
C24B C23B H23B 120.0 .
C22B C23B H23B 120.0 .
C23B C22B C21B 120.0 .
C23B C22B H22B 120.0 .
C21B C22B H22B 120.0 .
C20B C21B C22B 120.0 .
C20B C21B H21B 120.0 .
C22B C21B H21B 120.0 .
C21B C20B C19B 120.0 .
C21B C20B H20B 120.0 .
C19B C20B H20B 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.318(11) .
C1 C2 1.376(12) .
C1 H1 0.9300 .
C2 C3 1.352(12) .
C2 H2 0.9300 .
C3 C4 1.363(11) .
C3 C3 1.509(15) 2_655
C4 C5 1.388(12) .
C4 H4 0.9300 .
C5 N1 1.308(11) .
C5 H5 0.9300 .
C6 C7 1.342(12) .
C6 N2 1.339(10) .
C6 H6 0.9300 .
C7 C8 1.381(9) .
C7 H7 0.9300 .
C8 C9 1.368(11) .
C8 C8 1.508(15) 5_656
C9 C10 1.349(12) .
C9 H9 0.9300 .
C10 N2 1.346(9) .
C10 H10 0.9300 .
C11 O4 1.203(10) .
C11 O3 1.264(10) .
C11 C12 1.493(11) .
C12 C17 1.380(9) .
C12 C13 1.380(11) .
C13 C14 1.375(11) .
C13 H13 0.9300 .
C14 C15 1.376(11) .
C14 N3 1.426(11) .
C15 C16 1.389(11) .
C15 H15 0.9300 .
C16 C17 1.390(10) .
C16 C25 1.510(10) 3_455
C17 H17 0.9300 .
C18 N3 1.190(16) .
C18 O5 1.214(14) .
C18 C19 1.469(14) .
C19 C20 1.3900 .
C19 C24 1.3900 .
C20 C21 1.3900 .
C20 H20 0.9300 .
C21 C22 1.3900 .
C21 H21 0.9300 .
C22 C23 1.3900 .
C22 H22 0.9300 .
C23 C24 1.3900 .
C23 H23 0.9300 .
C24 H24 0.9300 .
N1 Zn1 2.234(6) .
N2 Zn1 2.051(7) .
N3 C18B 1.240(19) .
N3 H3N 0.878(9) .
N3 H3B 0.856(10) .
C25 O6 1.224(9) .
C25 O7 1.242(11) .
C25 C16 1.510(10) 3_545
O1 Zn1 2.206(7) .
O1 H1B 0.79(13) .
O1 H1C 0.66(14) .
O6 Zn1 1.936(5) .
O3 Zn1 1.934(7) .
O5 H3B 1.298(14) .
C18B C19B 1.51(2) .
C18B H3N 0.578(17) .
C19B C24B 1.3900 .
C19B C20B 1.3900 .
C24B C23B 1.3900 .
C24B H24B 0.9300 .
C23B C22B 1.3900 .
C23B H23B 0.9300 .
C22B C21B 1.3900 .
C22B H22B 0.9300 .
C21B C20B 1.3900 .
C21B H21B 0.9300 .
C20B H20B 0.9300 .
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
N1 C1 C2 C3 1.6(17) . .
C1 C2 C3 C4 -2.6(15) . .
C1 C2 C3 C3 177.7(8) . 2_655
C2 C3 C4 C5 1.0(15) . .
C3 C3 C4 C5 -179.3(8) 2_655 .
C3 C4 C5 N1 1.8(18) . .
N2 C6 C7 C8 -1.5(13) . .
C6 C7 C8 C9 1.0(11) . .
C6 C7 C8 C8 179.1(8) . 5_656
C7 C8 C9 C10 -0.2(12) . .
C8 C8 C9 C10 -178.3(8) 5_656 .
C8 C9 C10 N2 -0.2(13) . .
O4 C11 C12 C17 18.0(12) . .
O3 C11 C12 C17 -161.8(8) . .
O4 C11 C12 C13 -163.1(8) . .
O3 C11 C12 C13 17.1(11) . .
C17 C12 C13 C14 1.7(12) . .
C11 C12 C13 C14 -177.2(7) . .
C12 C13 C14 C15 1.9(12) . .
C12 C13 C14 N3 -179.4(8) . .
C13 C14 C15 C16 -3.2(12) . .
N3 C14 C15 C16 178.2(8) . .
C14 C15 C16 C17 0.7(11) . .
C14 C15 C16 C25 178.0(7) . 3_455
C13 C12 C17 C16 -4.2(11) . .
C11 C12 C17 C16 174.7(7) . .
C15 C16 C17 C12 3.0(11) . .
C25 C16 C17 C12 -174.4(7) 3_455 .
N3 C18 C19 C20 155.7(14) . .
O5 C18 C19 C20 -27(2) . .
N3 C18 C19 C24 -25(2) . .
O5 C18 C19 C24 152.1(16) . .
C24 C19 C20 C21 0.0 . .
C18 C19 C20 C21 179.1(15) . .
C19 C20 C21 C22 0.0 . .
C20 C21 C22 C23 0.0 . .
C21 C22 C23 C24 0.0 . .
C22 C23 C24 C19 0.0 . .
C20 C19 C24 C23 0.0 . .
C18 C19 C24 C23 -179.0(17) . .
C4 C5 N1 C1 -2.8(16) . .
C4 C5 N1 Zn1 165.4(9) . .
C2 C1 N1 C5 1.1(16) . .
C2 C1 N1 Zn1 -167.6(8) . .
C7 C6 N2 C10 1.2(12) . .
C7 C6 N2 Zn1 -179.4(6) . .
C9 C10 N2 C6 -0.3(12) . .
C9 C10 N2 Zn1 -179.7(6) . .
O5 C18 N3 C14 1(3) . .
C19 C18 N3 C14 178.7(11) . .
C15 C14 N3 C18 133.9(15) . .
C13 C14 N3 C18 -44.7(18) . .
C15 C14 N3 C18B -60.3(19) . .
C13 C14 N3 C18B 121.1(17) . .
O7 C25 O6 Zn1 3.1(12) . .
C16 C25 O6 Zn1 -175.0(4) 3_545 .
O4 C11 O3 Zn1 14.3(11) . .
C12 C11 O3 Zn1 -165.9(5) . .
C14 N3 C18B C19B -176.9(13) . .
N3 C18B C19B C24B 158.8(15) . .
N3 C18B C19B C20B -23(2) . .
C20B C19B C24B C23B 0.0 . .
C18B C19B C24B C23B 178(2) . .
C19B C24B C23B C22B 0.0 . .
C24B C23B C22B C21B 0.0 . .
C23B C22B C21B C20B 0.0 . .
C22B C21B C20B C19B 0.0 . .
C24B C19B C20B C21B 0.0 . .
C18B C19B C20B C21B -178(2) . .
