#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/13/7021347.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_7021347
loop_
_publ_author_name
'Anselmo, Daniele'
'Salassa, Giovanni'
'Escudero-Adán, Eduardo C'
'Martin, Eddy'
'Kleij, Arjan W.'
_publ_section_title
;
 Merging catalysis and supramolecular aggregation features of triptycene
 based Zn(salphen)s.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7962
_journal_page_last               7970
_journal_paper_doi               10.1039/c3dt00067b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C67.8 H49.6 Cl0.6 N5.8 O4 Zn2'
_chemical_formula_weight         1161.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 124.409(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.9324(18)
_cell_length_b                   11.9002(9)
_cell_length_c                   21.784(2)
_cell_measurement_reflns_used    9655
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      2.27
_cell_volume                     5332.4(8)
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method
;
Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52545
_diffrn_reflns_theta_full        29.40
_diffrn_reflns_theta_max         29.40
_diffrn_reflns_theta_min         1.98
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_current           0.6
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.9615
_exptl_absorpt_correction_T_min  0.9076
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Version 2008/1 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2396.8
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7323
_refine_ls_number_restraints     327
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+8.5242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                6309
_reflns_number_total             7323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt00067b.txt
_cod_data_source_block           mo_da811_c2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5332.3(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C67.80 H49.60 Cl0.60 N5.80 O4 Zn2'
_cod_database_code               7021347
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.070789(8) 0.283067(15) 0.318102(10) 0.01484(6) Uani 1 1 d . . .
N1 N 0.06585(6) 0.45273(12) 0.33903(8) 0.0169(3) Uani 1 1 d U . .
N2 N 0.16372(7) 0.34114(12) 0.35714(8) 0.0168(3) Uani 1 1 d U . .
O1 O -0.02364(5) 0.27495(9) 0.29392(6) 0.0158(2) Uani 1 1 d U . .
O2 O 0.10673(6) 0.14773(10) 0.37572(7) 0.0191(2) Uani 1 1 d U . .
C1 C -0.04630(7) 0.33353(14) 0.32707(9) 0.0155(3) Uani 1 1 d U . .
C2 C -0.10044(8) 0.29376(14) 0.32626(9) 0.0167(3) Uani 1 1 d U . .
C3 C -0.12227(8) 0.35625(15) 0.36231(9) 0.0184(3) Uani 1 1 d U . .
H3 H -0.1584 0.3290 0.3617 0.022 Uiso 1 1 calc R . .
C4 C -0.09347(8) 0.45661(15) 0.39912(10) 0.0210(3) Uani 1 1 d U . .
H4 H -0.1090 0.4964 0.4240 0.025 Uiso 1 1 calc R . .
C5 C -0.04201(8) 0.49678(14) 0.39866(9) 0.0199(3) Uani 1 1 d U . .
H5 H -0.0222 0.5658 0.4230 0.024 Uiso 1 1 calc R . .
C6 C -0.01817(8) 0.43787(14) 0.36296(9) 0.0175(3) Uani 1 1 d U . .
C7 C 0.03355(8) 0.49409(14) 0.36323(9) 0.0184(3) Uani 1 1 d U . .
H7 H 0.0445 0.5680 0.3831 0.022 Uiso 1 1 calc R . .
C8 C 0.11326(8) 0.51834(14) 0.33855(9) 0.0173(3) Uani 1 1 d U . .
C9 C 0.10985(9) 0.63444(15) 0.32943(10) 0.0216(3) Uani 1 1 d U . .
H9 H 0.0747 0.6754 0.3241 0.026 Uiso 1 1 calc R . .
C10 C 0.15820(9) 0.68996(16) 0.32820(11) 0.0247(4) Uani 1 1 d U . .
H10 H 0.1569 0.7695 0.3236 0.030 Uiso 1 1 calc R . .
C11 C 0.20835(9) 0.62968(16) 0.33373(10) 0.0244(4) Uani 1 1 d U . .
H11 H 0.2407 0.6683 0.3317 0.029 Uiso 1 1 calc R . .
C12 C 0.21201(8) 0.51353(15) 0.34217(10) 0.0214(3) Uani 1 1 d U . .
H12 H 0.2462 0.4728 0.3452 0.026 Uiso 1 1 calc R . .
C13 C 0.16511(8) 0.45754(14) 0.34615(9) 0.0177(3) Uani 1 1 d U . .
C14 C 0.21652(8) 0.28415(14) 0.39879(9) 0.0180(3) Uani 1 1 d U . .
H14 H 0.2566 0.3221 0.4183 0.022 Uiso 1 1 calc R . .
C15 C 0.21928(8) 0.16741(15) 0.41789(9) 0.0181(3) Uani 1 1 d U . .
C16 C 0.28099(8) 0.11574(16) 0.45398(9) 0.0217(3) Uani 1 1 d U . .
H16 H 0.3171 0.1585 0.4633 0.026 Uiso 1 1 calc R . .
C17 C 0.29008(8) 0.00519(16) 0.47591(10) 0.0235(3) Uani 1 1 d U . .
H17 H 0.3316 -0.0291 0.4985 0.028 Uiso 1 1 calc R . .
C18 C 0.23737(9) -0.05597(16) 0.46450(10) 0.0233(3) Uani 1 1 d U . .
H18 H 0.2437 -0.1320 0.4804 0.028 Uiso 1 1 calc R . .
C19 C 0.17605(8) -0.00870(14) 0.43055(9) 0.0191(3) Uani 1 1 d U . .
C20 C 0.16490(8) 0.10545(14) 0.40549(9) 0.0172(3) Uani 1 1 d U . .
C21 C -0.13635(8) 0.18873(15) 0.28846(9) 0.0183(3) Uani 1 1 d U . .
C22 C -0.20449(8) 0.18951(16) 0.24834(9) 0.0212(3) Uani 1 1 d U . .
H22 H -0.2265 0.2583 0.2418 0.025 Uiso 1 1 calc R . .
C23 C -0.24033(9) 0.09146(17) 0.21812(10) 0.0259(4) Uani 1 1 d U . .
H23 H -0.2864 0.0935 0.1912 0.031 Uiso 1 1 calc R . .
C24 C -0.20895(10) -0.00863(18) 0.22728(12) 0.0310(4) Uani 1 1 d U . .
H24 H -0.2332 -0.0761 0.2073 0.037 Uiso 1 1 calc R . .
C25 C -0.14162(10) -0.01065(17) 0.26579(13) 0.0331(4) Uani 1 1 d U . .
H25 H -0.1201 -0.0799 0.2721 0.040 Uiso 1 1 calc R . .
C26 C -0.10542(9) 0.08731(16) 0.29516(11) 0.0261(4) Uani 1 1 d U . .
H26 H -0.0596 0.0852 0.3198 0.031 Uiso 1 1 calc R . .
C27 C 0.12153(8) -0.07670(14) 0.41979(10) 0.0206(3) Uani 1 1 d U . .
C28 C 0.06125(9) -0.07834(15) 0.35113(10) 0.0216(3) Uani 1 1 d U . .
H28 H 0.0550 -0.0347 0.3110 0.026 Uiso 1 1 calc R . .
C29 C 0.01069(9) -0.14296(15) 0.34100(11) 0.0259(4) Uani 1 1 d U . .
H29 H -0.0294 -0.1453 0.2935 0.031 Uiso 1 1 calc R . .
C30 C 0.01784(10) -0.20415(16) 0.39910(13) 0.0299(4) Uani 1 1 d U . .
H30 H -0.0177 -0.2456 0.3924 0.036 Uiso 1 1 calc R . .
C31 C 0.07701(11) -0.20434(18) 0.46681(13) 0.0335(4) Uani 1 1 d U . .
H31 H 0.0826 -0.2474 0.5068 0.040 Uiso 1 1 calc R . .
C32 C 0.12882(10) -0.14195(17) 0.47723(11) 0.0291(4) Uani 1 1 d U . .
H32 H 0.1696 -0.1439 0.5240 0.035 Uiso 1 1 calc R . .
N1S N 0.13810(15) 0.7939(3) 0.10533(17) 0.0740(10) Uani 0.90 1 d PU A 1
C1S C 0.09810(13) 0.8319(2) 0.04969(15) 0.0394(5) Uani 0.90 1 d PU A 1
C2S C 0.04769(12) 0.8798(2) -0.02120(15) 0.0368(5) Uani 0.90 1 d PU A 1
H2S1 H 0.0583 0.8671 -0.0576 0.055 Uiso 0.90 1 calc PR A 1
H2S2 H 0.0446 0.9607 -0.0154 0.055 Uiso 0.90 1 calc PR A 1
H2S3 H 0.0060 0.8441 -0.0386 0.055 Uiso 0.90 1 calc PR A 1
C1T C 0.0738(7) 0.8587(10) 0.0023(8) 0.105(5) Uani 0.10 1 d PDU B 2
H1T H 0.0943 0.8710 -0.0254 0.126 Uiso 0.10 1 calc PR B 2
Cl1T Cl -0.0004(7) 0.9305(12) -0.0447(8) 0.113(3) Uani 0.10 1 d PDU B 2
Cl2T Cl 0.1275(7) 0.9078(13) 0.0932(7) 0.118(3) Uani 0.10 1 d PDU B 2
Cl3T Cl 0.0609(6) 0.7143(9) 0.0030(7) 0.101(3) Uani 0.10 1 d PDU B 2
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'
Cl Cl 0.1484 0.1585 '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
O2 Zn1 O1 119.03(5) . 2
O2 Zn1 N2 90.62(5) . .
O1 Zn1 N2 105.18(5) 2 .
O2 Zn1 N1 136.88(5) . .
O1 Zn1 N1 104.08(5) 2 .
N2 Zn1 N1 77.26(5) . .
O2 Zn1 O1 99.65(5) . .
O1 Zn1 O1 83.73(5) 2 .
N2 Zn1 O1 161.10(5) . .
N1 Zn1 O1 84.46(5) . .
O2 Zn1 Zn1 119.19(4) . 2
O1 Zn1 Zn1 42.97(3) 2 2
N2 Zn1 Zn1 143.16(4) . 2
N1 Zn1 Zn1 91.92(4) . 2
O1 Zn1 Zn1 41.01(3) . 2
C7 N1 C8 120.63(14) . .
C7 N1 Zn1 126.02(12) . .
C8 N1 Zn1 112.18(10) . .
C14 N2 C13 121.50(14) . .
C14 N2 Zn1 124.73(12) . .
C13 N2 Zn1 112.65(10) . .
C1 O1 Zn1 119.41(10) . 2
C1 O1 Zn1 126.54(10) . .
Zn1 O1 Zn1 96.02(5) 2 .
C20 O2 Zn1 128.46(11) . .
O1 C1 C2 120.53(14) . .
O1 C1 C6 121.61(14) . .
C2 C1 C6 117.85(14) . .
C3 C2 C1 119.02(15) . .
C3 C2 C21 117.10(14) . .
C1 C2 C21 123.88(14) . .
C4 C3 C2 122.92(15) . .
C5 C4 C3 118.31(15) . .
C4 C5 C6 121.29(16) . .
C5 C6 C1 120.56(15) . .
C5 C6 C7 114.90(15) . .
C1 C6 C7 124.48(15) . .
N1 C7 C6 125.75(16) . .
C9 C8 C13 120.34(15) . .
C9 C8 N1 124.22(15) . .
C13 C8 N1 115.41(14) . .
C10 C9 C8 119.45(16) . .
C11 C10 C9 120.16(17) . .
C10 C11 C12 120.96(16) . .
C13 C12 C11 119.33(16) . .
C12 C13 C8 119.70(16) . .
C12 C13 N2 125.71(15) . .
C8 C13 N2 114.59(14) . .
N2 C14 C15 124.96(15) . .
C16 C15 C20 119.95(16) . .
C16 C15 C14 116.09(15) . .
C20 C15 C14 123.90(15) . .
C17 C16 C15 121.61(16) . .
C16 C17 C18 118.90(16) . .
C19 C18 C17 121.79(17) . .
C18 C19 C20 120.42(16) . .
C18 C19 C27 119.94(16) . .
C20 C19 C27 119.64(15) . .
O2 C20 C15 124.23(15) . .
O2 C20 C19 118.40(15) . .
C15 C20 C19 117.30(14) . .
C26 C21 C22 118.27(16) . .
C26 C21 C2 123.06(15) . .
C22 C21 C2 118.52(15) . .
C23 C22 C21 121.17(17) . .
C24 C23 C22 119.84(17) . .
C23 C24 C25 119.76(18) . .
C26 C25 C24 120.81(19) . .
C25 C26 C21 120.08(17) . .
C32 C27 C28 117.93(17) . .
C32 C27 C19 121.27(16) . .
C28 C27 C19 120.80(15) . .
C29 C28 C27 120.65(17) . .
C30 C29 C28 120.83(18) . .
C31 C30 C29 119.21(18) . .
C30 C31 C32 120.51(18) . .
C31 C32 C27 120.80(19) . .
N1S C1S C2S 179.5(3) . .
Cl2T C1T Cl1T 112.4(9) . .
Cl2T C1T Cl3T 110.2(9) . .
Cl1T C1T Cl3T 110.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.9237(12) .
Zn1 O1 2.0259(12) 2
Zn1 N2 2.0838(14) .
Zn1 N1 2.0887(14) .
Zn1 O1 2.1044(11) .
Zn1 Zn1 3.0702(4) 2
N1 C7 1.284(2) .
N1 C8 1.422(2) .
N2 C14 1.291(2) .
N2 C13 1.409(2) .
O1 C1 1.3370(18) .
O1 Zn1 2.0258(12) 2
O2 C20 1.3094(19) .
C1 C2 1.421(2) .
C1 C6 1.423(2) .
C2 C3 1.396(2) .
C2 C21 1.486(2) .
C3 C4 1.391(2) .
C4 C5 1.375(2) .
C5 C6 1.404(2) .
C6 C7 1.450(2) .
C8 C9 1.392(2) .
C8 C13 1.407(2) .
C9 C10 1.388(2) .
C10 C11 1.387(3) .
C11 C12 1.391(3) .
C12 C13 1.390(2) .
C14 C15 1.441(2) .
C15 C16 1.413(2) .
C15 C20 1.429(2) .
C16 C17 1.374(3) .
C17 C18 1.396(3) .
C18 C19 1.387(2) .
C19 C20 1.432(2) .
C19 C27 1.482(2) .
C21 C26 1.395(2) .
C21 C22 1.404(2) .
C22 C23 1.389(3) .
C23 C24 1.376(3) .
C24 C25 1.389(3) .
C25 C26 1.389(3) .
C27 C32 1.394(2) .
C27 C28 1.398(2) .
C28 C29 1.384(2) .
C29 C30 1.382(3) .
C30 C31 1.376(3) .
C31 C32 1.393(3) .
N1S C1S 1.141(4) .
C1S C2S 1.448(4) .
C1T Cl2T 1.749(5) .
C1T Cl1T 1.749(5) .
C1T Cl3T 1.749(5) .
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
O2 Zn1 N1 C7 -67.97(16) . .
O1 Zn1 N1 C7 112.34(14) 2 .
N2 Zn1 N1 C7 -144.95(15) . .
O1 Zn1 N1 C7 30.24(14) . .
Zn1 Zn1 N1 C7 70.61(14) 2 .
O2 Zn1 N1 C8 99.68(12) . .
O1 Zn1 N1 C8 -80.02(11) 2 .
N2 Zn1 N1 C8 22.69(11) . .
O1 Zn1 N1 C8 -162.11(11) . .
Zn1 Zn1 N1 C8 -121.74(10) 2 .
O2 Zn1 N2 C14 5.04(14) . .
O1 Zn1 N2 C14 -115.35(13) 2 .
N1 Zn1 N2 C14 143.28(14) . .
O1 Zn1 N2 C14 128.36(16) . .
Zn1 Zn1 N2 C14 -140.87(11) 2 .
O2 Zn1 N2 C13 -162.94(11) . .
O1 Zn1 N2 C13 76.67(11) 2 .
N1 Zn1 N2 C13 -24.70(11) . .
O1 Zn1 N2 C13 -39.6(2) . .
Zn1 Zn1 N2 C13 51.15(14) 2 .
O2 Zn1 O1 C1 102.21(12) . .
O1 Zn1 O1 C1 -139.33(11) 2 .
N2 Zn1 O1 C1 -19.8(2) . .
N1 Zn1 O1 C1 -34.46(12) . .
Zn1 Zn1 O1 C1 -133.84(14) 2 .
O2 Zn1 O1 Zn1 -123.95(5) . 2
O1 Zn1 O1 Zn1 -5.49(6) 2 2
N2 Zn1 O1 Zn1 114.00(15) . 2
N1 Zn1 O1 Zn1 99.38(5) . 2
O1 Zn1 O2 C20 90.23(14) 2 .
N2 Zn1 O2 C20 -17.56(14) . .
N1 Zn1 O2 C20 -89.44(15) . .
O1 Zn1 O2 C20 178.37(13) . .
Zn1 Zn1 O2 C20 139.80(12) 2 .
Zn1 O1 C1 C2 78.55(16) 2 .
Zn1 O1 C1 C2 -156.87(11) . .
Zn1 O1 C1 C6 -100.34(15) 2 .
Zn1 O1 C1 C6 24.2(2) . .
O1 C1 C2 C3 179.12(14) . .
C6 C1 C2 C3 -1.9(2) . .
O1 C1 C2 C21 -1.4(2) . .
C6 C1 C2 C21 177.54(15) . .
C1 C2 C3 C4 0.2(2) . .
C21 C2 C3 C4 -179.33(15) . .
C2 C3 C4 C5 1.2(3) . .
C3 C4 C5 C6 -0.9(3) . .
C4 C5 C6 C1 -0.9(3) . .
C4 C5 C6 C7 176.34(16) . .
O1 C1 C6 C5 -178.74(15) . .
C2 C1 C6 C5 2.3(2) . .
O1 C1 C6 C7 4.3(2) . .
C2 C1 C6 C7 -174.67(15) . .
C8 N1 C7 C6 176.58(15) . .
Zn1 N1 C7 C6 -16.7(2) . .
C5 C6 C7 N1 174.47(16) . .
C1 C6 C7 N1 -8.4(3) . .
C7 N1 C8 C9 -30.9(2) . .
Zn1 N1 C8 C9 160.69(14) . .
C7 N1 C8 C13 150.71(16) . .
Zn1 N1 C8 C13 -17.69(17) . .
C13 C8 C9 C10 -0.3(3) . .
N1 C8 C9 C10 -178.59(16) . .
C8 C9 C10 C11 2.0(3) . .
C9 C10 C11 C12 -1.4(3) . .
C10 C11 C12 C13 -0.9(3) . .
C11 C12 C13 C8 2.6(3) . .
C11 C12 C13 N2 -177.72(16) . .
C9 C8 C13 C12 -2.0(2) . .
N1 C8 C13 C12 176.43(15) . .
C9 C8 C13 N2 178.26(15) . .
N1 C8 C13 N2 -3.3(2) . .
C14 N2 C13 C12 34.7(3) . .
Zn1 N2 C13 C12 -156.86(14) . .
C14 N2 C13 C8 -145.58(16) . .
Zn1 N2 C13 C8 22.84(17) . .
C13 N2 C14 C15 174.53(15) . .
Zn1 N2 C14 C15 7.6(2) . .
N2 C14 C15 C16 170.11(16) . .
N2 C14 C15 C20 -12.9(3) . .
C20 C15 C16 C17 2.0(3) . .
C14 C15 C16 C17 179.11(16) . .
C15 C16 C17 C18 -2.3(3) . .
C16 C17 C18 C19 1.1(3) . .
C17 C18 C19 C20 0.4(3) . .
C17 C18 C19 C27 -179.80(16) . .
Zn1 O2 C20 C15 17.8(2) . .
Zn1 O2 C20 C19 -165.19(11) . .
C16 C15 C20 O2 176.69(15) . .
C14 C15 C20 O2 -0.2(3) . .
C16 C15 C20 C19 -0.3(2) . .
C14 C15 C20 C19 -177.27(15) . .
C18 C19 C20 O2 -178.01(15) . .
C27 C19 C20 O2 2.2(2) . .
C18 C19 C20 C15 -0.8(2) . .
C27 C19 C20 C15 179.43(15) . .
C3 C2 C21 C26 -134.38(18) . .
C1 C2 C21 C26 46.1(2) . .
C3 C2 C21 C22 41.0(2) . .
C1 C2 C21 C22 -138.45(17) . .
C26 C21 C22 C23 2.2(3) . .
C2 C21 C22 C23 -173.49(15) . .
C21 C22 C23 C24 -0.1(3) . .
C22 C23 C24 C25 -0.9(3) . .
C23 C24 C25 C26 -0.1(3) . .
C24 C25 C26 C21 2.2(3) . .
C22 C21 C26 C25 -3.2(3) . .
C2 C21 C26 C25 172.24(18) . .
C18 C19 C27 C32 46.6(2) . .
C20 C19 C27 C32 -133.64(18) . .
C18 C19 C27 C28 -132.59(18) . .
C20 C19 C27 C28 47.2(2) . .
C32 C27 C28 C29 0.0(3) . .
C19 C27 C28 C29 179.21(16) . .
C27 C28 C29 C30 2.3(3) . .
C28 C29 C30 C31 -2.9(3) . .
C29 C30 C31 C32 1.2(3) . .
C30 C31 C32 C27 1.1(3) . .
C28 C27 C32 C31 -1.7(3) . .
C19 C27 C32 C31 179.13(18) . .
