#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:54:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179735 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/31/7003144.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_7003144
loop_
_publ_author_name
'Escudero-Adán, Eduardo C.'
'Benet-Buchholz, Jordi'
'Kleij, Arjan W.'
_publ_section_title
;
 Autocatalytic demetalation of a Zn(salphen) complex provoked by
 unprotected N-heterocycles
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              734
_journal_page_last               737
_journal_paper_doi               10.1039/b713039b
_journal_year                    2008
_chemical_formula_sum            'C44 H54 N4 O2 Zn'
_chemical_formula_weight         736.28
_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                103.503(4)
_cell_angle_beta                 107.774(3)
_cell_angle_gamma                91.800(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4787(6)
_cell_length_b                   14.6726(11)
_cell_length_c                   14.9753(10)
_cell_measurement_reflns_used    7531
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1916.6(2)
_computing_cell_refinement       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_collection       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_reduction        'SAINT+ Version 7.06A Bruker-Nonius, 2004'
_computing_molecular_graphics    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_publication_material  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_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 0.693
_diffrn_measured_fraction_theta_max 0.693
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37644
_diffrn_reflns_theta_full        39.97
_diffrn_reflns_theta_max         39.97
_diffrn_reflns_theta_min         2.55
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           90
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.843338
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Version 2.1 2003 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         16419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0458P)²+0.3096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                14327
_reflns_number_total             16419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b713039b.txt
_cod_data_source_block           akw05_0m
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003144
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.655090(10) 0.300299(8) 0.039872(6) 0.00945(3) Uani 1 1 d . . .
O1 O 0.85977(7) 0.30344(6) 0.12657(4) 0.01274(14) Uani 1 1 d . . .
N1 N 0.62561(7) 0.41368(6) 0.14351(5) 0.01058(14) Uani 1 1 d . . .
C1 C 0.94074(8) 0.36573(7) 0.20402(5) 0.01070(16) Uani 1 1 d . . .
O2 O 0.69773(7) 0.24860(6) -0.08271(4) 0.01300(14) Uani 1 1 d . . .
N2 N 0.46346(7) 0.35109(6) -0.03989(5) 0.01038(14) Uani 1 1 d . . .
C2 C 1.09673(8) 0.35541(7) 0.24661(5) 0.01038(16) Uani 1 1 d . . .
N3 N 0.54340(8) 0.18619(7) 0.06125(5) 0.01300(15) Uani 1 1 d . . .
C3 C 1.18101(9) 0.42406(8) 0.32815(6) 0.01180(17) Uani 1 1 d . . .
H3A H 1.2836 0.4173 0.3549 0.014 Uiso 1 1 calc R . .
N4 N 0.37122(8) 0.06477(7) 0.02806(5) 0.01394(16) Uani 1 1 d . . .
C4 C 1.12552(9) 0.50334(8) 0.37439(5) 0.01172(17) Uani 1 1 d . . .
C5 C 0.97724(9) 0.51231(8) 0.33406(6) 0.01192(17) Uani 1 1 d . . .
H5A H 0.9363 0.5653 0.3627 0.014 Uiso 1 1 calc R . .
C6 C 0.88337(9) 0.44473(7) 0.25085(5) 0.01100(16) Uani 1 1 d . . .
C7 C 0.73162(9) 0.46456(7) 0.21785(5) 0.01122(16) Uani 1 1 d . . .
H7A H 0.7062 0.5203 0.2538 0.013 Uiso 1 1 calc R . .
C8 C 0.48365(8) 0.44575(7) 0.11689(5) 0.00997(16) Uani 1 1 d . . .
C9 C 0.42531(9) 0.50354(8) 0.18185(6) 0.01274(17) Uani 1 1 d . . .
H9A H 0.4789 0.5199 0.2493 0.015 Uiso 1 1 calc R . .
C10 C 0.28898(9) 0.53727(8) 0.14815(6) 0.01454(18) Uani 1 1 d . . .
H10A H 0.2496 0.5767 0.1926 0.017 Uiso 1 1 calc R . .
C11 C 0.20977(9) 0.51333(8) 0.04907(6) 0.01434(18) Uani 1 1 d . . .
H11A H 0.1195 0.5396 0.0258 0.017 Uiso 1 1 calc R . .
C12 C 0.26243(9) 0.45144(8) -0.01537(6) 0.01230(17) Uani 1 1 d . . .
H12A H 0.2061 0.4334 -0.0824 0.015 Uiso 1 1 calc R . .
C13 C 0.39832(8) 0.41519(7) 0.01767(5) 0.00995(16) Uani 1 1 d . . .
C14 C 0.40023(9) 0.31883(7) -0.13257(5) 0.01149(17) Uani 1 1 d . . .
H14A H 0.3036 0.3361 -0.1596 0.014 Uiso 1 1 calc R . .
C15 C 0.46237(9) 0.25940(7) -0.19829(5) 0.01115(16) Uani 1 1 d . . .
C16 C 0.36941(9) 0.23432(8) -0.29590(5) 0.01287(17) Uani 1 1 d . . .
H16A H 0.2698 0.2499 -0.3106 0.015 Uiso 1 1 calc R . .
C17 C 0.41724(9) 0.18820(8) -0.37067(5) 0.01214(17) Uani 1 1 d . . .
C18 C 0.56824(9) 0.17086(8) -0.34511(5) 0.01226(17) Uani 1 1 d . . .
H18A H 0.6049 0.1414 -0.3959 0.015 Uiso 1 1 calc R . .
C19 C 0.66729(9) 0.19392(7) -0.25062(5) 0.01095(16) Uani 1 1 d . . .
C20 C 0.61244(8) 0.23477(7) -0.17214(5) 0.01032(16) Uani 1 1 d . . .
C21 C 1.16459(9) 0.27090(7) 0.20040(6) 0.01153(17) Uani 1 1 d . . .
C22 C 1.08426(10) 0.17747(8) 0.19965(6) 0.01511(18) Uani 1 1 d . . .
H22A H 1.0897 0.1773 0.2660 0.023 Uiso 1 1 calc R . .
H22B H 1.1325 0.1245 0.1732 0.023 Uiso 1 1 calc R . .
H22C H 0.9796 0.1713 0.1593 0.023 Uiso 1 1 calc R . .
C23 C 1.15037(10) 0.27203(8) 0.09542(6) 0.01582(19) Uani 1 1 d . . .
H23A H 1.1945 0.2181 0.0665 0.024 Uiso 1 1 calc R . .
H23B H 1.2027 0.3307 0.0955 0.024 Uiso 1 1 calc R . .
H23C H 1.0448 0.2679 0.0575 0.024 Uiso 1 1 calc R . .
C24 C 1.33104(10) 0.27277(9) 0.25595(7) 0.0169(2) Uani 1 1 d . . .
H24A H 1.3434 0.2725 0.3233 0.025 Uiso 1 1 calc R . .
H24B H 1.3861 0.3299 0.2548 0.025 Uiso 1 1 calc R . .
H24C H 1.3697 0.2171 0.2251 0.025 Uiso 1 1 calc R . .
C25 C 1.22914(9) 0.57594(8) 0.46327(6) 0.01326(18) Uani 1 1 d . . .
C26 C 1.34257(11) 0.62783(9) 0.43216(7) 0.0196(2) Uani 1 1 d . . .
H26A H 1.3988 0.5820 0.4026 0.029 Uiso 1 1 calc R . .
H26B H 1.4114 0.6729 0.4891 0.029 Uiso 1 1 calc R . .
H26C H 1.2896 0.6616 0.3850 0.029 Uiso 1 1 calc R . .
C27 C 1.31310(10) 0.52567(9) 0.54004(6) 0.0180(2) Uani 1 1 d . . .
H27A H 1.3756 0.4824 0.5135 0.027 Uiso 1 1 calc R . .
H27B H 1.2410 0.4900 0.5576 0.027 Uiso 1 1 calc R . .
H27C H 1.3761 0.5726 0.5979 0.027 Uiso 1 1 calc R . .
C28 C 1.14439(11) 0.64911(10) 0.51017(7) 0.0213(2) Uani 1 1 d . . .
H28A H 1.2151 0.6944 0.5660 0.032 Uiso 1 1 calc R . .
H28B H 1.0733 0.6174 0.5318 0.032 Uiso 1 1 calc R . .
H28C H 1.0905 0.6824 0.4628 0.032 Uiso 1 1 calc R . .
C29 C 0.30854(10) 0.16202(8) -0.47489(6) 0.01419(18) Uani 1 1 d . . .
C30 C 0.24539(11) 0.25146(9) -0.50053(6) 0.0203(2) Uani 1 1 d . . .
H30A H 0.1740 0.2346 -0.5664 0.030 Uiso 1 1 calc R . .
H30B H 0.3270 0.2963 -0.4969 0.030 Uiso 1 1 calc R . .
H30C H 0.1949 0.2804 -0.4545 0.030 Uiso 1 1 calc R . .
C31 C 0.17876(12) 0.09141(10) -0.48250(7) 0.0226(2) Uani 1 1 d . . .
H31A H 0.1290 0.1193 -0.4357 0.034 Uiso 1 1 calc R . .
H31B H 0.2176 0.0335 -0.4683 0.034 Uiso 1 1 calc R . .
H31C H 0.1072 0.0766 -0.5483 0.034 Uiso 1 1 calc R . .
C32 C 0.38356(11) 0.11667(9) -0.54909(6) 0.0171(2) Uani 1 1 d . . .
H32A H 0.4234 0.0592 -0.5340 0.026 Uiso 1 1 calc R . .
H32B H 0.4650 0.1611 -0.5464 0.026 Uiso 1 1 calc R . .
H32C H 0.3102 0.1007 -0.6143 0.026 Uiso 1 1 calc R . .
C33 C 0.83304(9) 0.17716(8) -0.22964(6) 0.01238(17) Uani 1 1 d . . .
C34 C 0.87080(11) 0.13881(9) -0.32314(7) 0.0198(2) Uani 1 1 d . . .
H34A H 0.9767 0.1295 -0.3067 0.030 Uiso 1 1 calc R . .
H34B H 0.8496 0.1840 -0.3632 0.030 Uiso 1 1 calc R . .
H34C H 0.8102 0.0785 -0.3592 0.030 Uiso 1 1 calc R . .
C35 C 0.87383(11) 0.10526(9) -0.16818(7) 0.0191(2) Uani 1 1 d . . .
H35A H 0.8143 0.0445 -0.2039 0.029 Uiso 1 1 calc R . .
H35B H 0.8532 0.1281 -0.1070 0.029 Uiso 1 1 calc R . .
H35C H 0.9800 0.0974 -0.1545 0.029 Uiso 1 1 calc R . .
C36 C 0.93423(10) 0.27042(8) -0.17542(7) 0.01590(19) Uani 1 1 d . . .
H36A H 0.9132 0.2975 -0.1151 0.024 Uiso 1 1 calc R . .
H36B H 0.9149 0.3148 -0.2164 0.024 Uiso 1 1 calc R . .
H36C H 1.0389 0.2583 -0.1602 0.024 Uiso 1 1 calc R . .
C37 C 0.41905(9) 0.13685(8) -0.00145(6) 0.01395(18) Uani 1 1 d . . .
H37A H 0.3683 0.1507 -0.0613 0.017 Uiso 1 1 calc R . .
C38 C 0.47308(10) 0.06653(8) 0.11749(6) 0.01348(17) Uani 1 1 d . . .
C39 C 0.48190(12) 0.00729(9) 0.17922(7) 0.0201(2) Uani 1 1 d . . .
H39A H 0.4097 -0.0452 0.1638 0.024 Uiso 1 1 calc R . .
C40 C 0.60205(13) 0.02937(10) 0.26438(8) 0.0251(2) Uani 1 1 d . . .
H40A H 0.6131 -0.0092 0.3084 0.030 Uiso 1 1 calc R . .
C41 C 0.70816(13) 0.10781(10) 0.28697(7) 0.0230(2) Uani 1 1 d . . .
H41A H 0.7880 0.1213 0.3465 0.028 Uiso 1 1 calc R . .
C42 C 0.69947(10) 0.16583(8) 0.22482(6) 0.0169(2) Uani 1 1 d . . .
H42A H 0.7716 0.2184 0.2405 0.020 Uiso 1 1 calc R . .
C43 C 0.57981(9) 0.14353(8) 0.13811(6) 0.01255(17) Uani 1 1 d . . .
C44 C 0.23386(10) 0.00069(9) -0.02186(7) 0.0191(2) Uani 1 1 d . . .
H44A H 0.1558 0.0234 0.0053 0.029 Uiso 1 1 calc R . .
H44B H 0.2518 -0.0626 -0.0132 0.029 Uiso 1 1 calc R . .
H44C H 0.2019 -0.0017 -0.0912 0.029 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
_geom_angle_publ_flag
O1 Zn1 O2 96.05(3) . . ?
O1 Zn1 N1 88.34(3) . . ?
O2 Zn1 N1 150.95(3) . . ?
O1 Zn1 N3 102.30(3) . . ?
O2 Zn1 N3 104.57(3) . . ?
N1 Zn1 N3 102.47(3) . . ?
O1 Zn1 N2 158.48(3) . . ?
O2 Zn1 N2 88.94(3) . . ?
N1 Zn1 N2 77.56(3) . . ?
N3 Zn1 N2 96.62(3) . . ?
C1 O1 Zn1 131.63(7) . . ?
C7 N1 C8 119.44(9) . . ?
C7 N1 Zn1 125.15(6) . . ?
C8 N1 Zn1 114.14(5) . . ?
O1 C1 C6 123.05(8) . . ?
O1 C1 C2 119.59(9) . . ?
C6 C1 C2 117.36(7) . . ?
C20 O2 Zn1 130.01(6) . . ?
C14 N2 C13 121.94(8) . . ?
C14 N2 Zn1 123.32(7) . . ?
C13 N2 Zn1 114.30(5) . . ?
C3 C2 C1 118.25(9) . . ?
C3 C2 C21 121.91(8) . . ?
C1 C2 C21 119.83(7) . . ?
C37 N3 C43 105.08(8) . . ?
C37 N3 Zn1 124.65(6) . . ?
C43 N3 Zn1 130.25(6) . . ?
C2 C3 C4 124.79(8) . . ?
C37 N4 C38 106.82(7) . . ?
C37 N4 C44 126.70(8) . . ?
C38 N4 C44 126.38(9) . . ?
C5 C4 C3 116.66(8) . . ?
C5 C4 C25 122.80(9) . . ?
C3 C4 C25 120.53(8) . . ?
C4 C5 C6 121.93(9) . . ?
C5 C6 C1 120.99(8) . . ?
C5 C6 C7 114.94(9) . . ?
C1 C6 C7 124.04(8) . . ?
N1 C7 C6 126.28(9) . . ?
C9 C8 N1 124.12(7) . . ?
C9 C8 C13 119.81(8) . . ?
N1 C8 C13 116.06(8) . . ?
C10 C9 C8 120.15(8) . . ?
C9 C10 C11 120.09(9) . . ?
C12 C11 C10 120.15(9) . . ?
C11 C12 C13 120.42(8) . . ?
C12 C13 N2 126.08(7) . . ?
C12 C13 C8 119.02(8) . . ?
N2 C13 C8 114.87(7) . . ?
N2 C14 C15 126.12(8) . . ?
C16 C15 C14 114.47(8) . . ?
C16 C15 C20 120.72(8) . . ?
C14 C15 C20 124.44(7) . . ?
C17 C16 C15 122.63(8) . . ?
C16 C17 C18 116.17(7) . . ?
C16 C17 C29 119.51(8) . . ?
C18 C17 C29 124.28(8) . . ?
C19 C18 C17 124.59(8) . . ?
C18 C19 C20 118.64(8) . . ?
C18 C19 C33 121.17(7) . . ?
C20 C19 C33 120.19(7) . . ?
O2 C20 C15 122.99(7) . . ?
O2 C20 C19 120.24(8) . . ?
C15 C20 C19 116.77(7) . . ?
C2 C21 C24 111.93(7) . . ?
C2 C21 C23 109.87(8) . . ?
C24 C21 C23 107.75(7) . . ?
C2 C21 C22 110.60(7) . . ?
C24 C21 C22 107.52(9) . . ?
C23 C21 C22 109.07(7) . . ?
C28 C25 C4 112.36(7) . . ?
C28 C25 C26 108.40(10) . . ?
C4 C25 C26 109.04(7) . . ?
C28 C25 C27 107.93(8) . . ?
C4 C25 C27 109.75(9) . . ?
C26 C25 C27 109.30(8) . . ?
C32 C29 C17 112.25(7) . . ?
C32 C29 C30 108.59(8) . . ?
C17 C29 C30 109.38(8) . . ?
C32 C29 C31 108.25(9) . . ?
C17 C29 C31 109.36(7) . . ?
C30 C29 C31 108.94(9) . . ?
C34 C33 C35 107.16(9) . . ?
C34 C33 C36 106.88(7) . . ?
C35 C33 C36 108.92(8) . . ?
C34 C33 C19 112.03(7) . . ?
C35 C33 C19 111.26(7) . . ?
C36 C33 C19 110.41(9) . . ?
N3 C37 N4 113.30(8) . . ?
N4 C38 C39 131.52(9) . . ?
N4 C38 C43 105.65(8) . . ?
C39 C38 C43 122.81(9) . . ?
C40 C39 C38 116.27(9) . . ?
C39 C40 C41 121.45(10) . . ?
C42 C41 C40 121.94(9) . . ?
C41 C42 C43 117.11(9) . . ?
N3 C43 C42 130.48(8) . . ?
N3 C43 C38 109.14(7) . . ?
C42 C43 C38 120.38(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9699(6) . ?
Zn1 O2 1.9825(6) . ?
Zn1 N1 2.0839(8) . ?
Zn1 N3 2.0910(8) . ?
Zn1 N2 2.1113(8) . ?
O1 C1 1.2988(10) . ?
N1 C7 1.2993(11) . ?
N1 C8 1.4110(12) . ?
C1 C6 1.4227(14) . ?
C1 C2 1.4489(12) . ?
O2 C20 1.3001(9) . ?
N2 C14 1.2951(10) . ?
N2 C13 1.4112(12) . ?
C2 C3 1.3869(12) . ?
C2 C21 1.5334(14) . ?
N3 C37 1.3222(11) . ?
N3 C43 1.3939(12) . ?
C3 C4 1.4120(15) . ?
N4 C37 1.3527(13) . ?
N4 C38 1.3854(12) . ?
N4 C44 1.4624(12) . ?
C4 C5 1.3741(12) . ?
C4 C25 1.5314(12) . ?
C5 C6 1.4207(12) . ?
C6 C7 1.4343(12) . ?
C8 C9 1.3943(12) . ?
C8 C13 1.4125(11) . ?
C9 C10 1.3885(14) . ?
C10 C11 1.3958(12) . ?
C11 C12 1.3851(14) . ?
C12 C13 1.4012(13) . ?
C14 C15 1.4357(13) . ?
C15 C16 1.4109(11) . ?
C15 C20 1.4372(12) . ?
C16 C17 1.3757(12) . ?
C17 C18 1.4120(13) . ?
C17 C29 1.5357(11) . ?
C18 C19 1.3941(11) . ?
C19 C20 1.4403(11) . ?
C19 C33 1.5449(12) . ?
C21 C24 1.5386(12) . ?
C21 C23 1.5405(11) . ?
C21 C22 1.5431(14) . ?
C25 C28 1.5289(16) . ?
C25 C26 1.5404(12) . ?
C25 C27 1.5407(14) . ?
C29 C32 1.5329(13) . ?
C29 C30 1.5402(17) . ?
C29 C31 1.5423(14) . ?
C33 C34 1.5348(12) . ?
C33 C35 1.5399(15) . ?
C33 C36 1.5410(14) . ?
C38 C39 1.3963(14) . ?
C38 C43 1.4036(13) . ?
C39 C40 1.3876(15) . ?
C40 C41 1.4100(16) . ?
C41 C42 1.3876(15) . ?
C42 C43 1.3995(12) . ?
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
_geom_torsion_publ_flag
O2 Zn1 O1 C1 138.84(7) . . . . ?
N1 Zn1 O1 C1 -12.38(7) . . . . ?
N3 Zn1 O1 C1 -114.77(7) . . . . ?
N2 Zn1 O1 C1 36.25(11) . . . . ?
O1 Zn1 N1 C7 12.31(7) . . . . ?
O2 Zn1 N1 C7 -87.19(9) . . . . ?
N3 Zn1 N1 C7 114.54(7) . . . . ?
N2 Zn1 N1 C7 -151.32(8) . . . . ?
O1 Zn1 N1 C8 179.31(6) . . . . ?
O2 Zn1 N1 C8 79.81(7) . . . . ?
N3 Zn1 N1 C8 -78.46(6) . . . . ?
N2 Zn1 N1 C8 15.68(5) . . . . ?
Zn1 O1 C1 C6 8.85(12) . . . . ?
Zn1 O1 C1 C2 -171.72(6) . . . . ?
O1 Zn1 O2 C20 -174.00(8) . . . . ?
N1 Zn1 O2 C20 -76.49(10) . . . . ?
N3 Zn1 O2 C20 81.58(9) . . . . ?
N2 Zn1 O2 C20 -14.98(9) . . . . ?
O1 Zn1 N2 C14 123.81(8) . . . . ?
O2 Zn1 N2 C14 19.91(7) . . . . ?
N1 Zn1 N2 C14 174.00(7) . . . . ?
N3 Zn1 N2 C14 -84.64(7) . . . . ?
O1 Zn1 N2 C13 -63.68(9) . . . . ?
O2 Zn1 N2 C13 -167.59(6) . . . . ?
N1 Zn1 N2 C13 -13.49(6) . . . . ?
N3 Zn1 N2 C13 87.87(6) . . . . ?
O1 C1 C2 C3 178.73(7) . . . . ?
C6 C1 C2 C3 -1.81(11) . . . . ?
O1 C1 C2 C21 -0.39(11) . . . . ?
C6 C1 C2 C21 179.07(7) . . . . ?
O1 Zn1 N3 C37 -156.86(8) . . . . ?
O2 Zn1 N3 C37 -57.18(9) . . . . ?
N1 Zn1 N3 C37 112.12(8) . . . . ?
N2 Zn1 N3 C37 33.45(9) . . . . ?
O1 Zn1 N3 C43 21.15(9) . . . . ?
O2 Zn1 N3 C43 120.83(8) . . . . ?
N1 Zn1 N3 C43 -69.87(9) . . . . ?
N2 Zn1 N3 C43 -148.55(9) . . . . ?
C1 C2 C3 C4 1.09(13) . . . . ?
C21 C2 C3 C4 -179.81(8) . . . . ?
C2 C3 C4 C5 -0.60(13) . . . . ?
C2 C3 C4 C25 -178.97(8) . . . . ?
C3 C4 C5 C6 0.89(12) . . . . ?
C25 C4 C5 C6 179.22(8) . . . . ?
C4 C5 C6 C1 -1.75(13) . . . . ?
C4 C5 C6 C7 -179.94(8) . . . . ?
O1 C1 C6 C5 -178.40(8) . . . . ?
C2 C1 C6 C5 2.16(12) . . . . ?
O1 C1 C6 C7 -0.38(13) . . . . ?
C2 C1 C6 C7 -179.82(8) . . . . ?
C8 N1 C7 C6 -176.22(8) . . . . ?
Zn1 N1 C7 C6 -9.85(12) . . . . ?
C5 C6 C7 N1 179.74(8) . . . . ?
C1 C6 C7 N1 1.61(14) . . . . ?
C7 N1 C8 C9 -28.68(12) . . . . ?
Zn1 N1 C8 C9 163.51(7) . . . . ?
C7 N1 C8 C13 151.85(8) . . . . ?
Zn1 N1 C8 C13 -15.95(9) . . . . ?
N1 C8 C9 C10 175.32(9) . . . . ?
C13 C8 C9 C10 -5.23(14) . . . . ?
C8 C9 C10 C11 0.07(15) . . . . ?
C9 C10 C11 C12 3.82(15) . . . . ?
C10 C11 C12 C13 -2.49(14) . . . . ?
C11 C12 C13 N2 179.24(8) . . . . ?
C11 C12 C13 C8 -2.63(13) . . . . ?
C14 N2 C13 C12 0.04(13) . . . . ?
Zn1 N2 C13 C12 -172.58(7) . . . . ?
C14 N2 C13 C8 -178.15(8) . . . . ?
Zn1 N2 C13 C8 9.23(9) . . . . ?
C9 C8 C13 C12 6.48(13) . . . . ?
N1 C8 C13 C12 -174.03(8) . . . . ?
C9 C8 C13 N2 -175.19(8) . . . . ?
N1 C8 C13 N2 4.30(11) . . . . ?
C13 N2 C14 C15 174.92(8) . . . . ?
Zn1 N2 C14 C15 -13.13(12) . . . . ?
N2 C14 C15 C16 179.94(9) . . . . ?
N2 C14 C15 C20 -7.02(15) . . . . ?
C14 C15 C16 C17 171.40(9) . . . . ?
C20 C15 C16 C17 -1.92(15) . . . . ?
C15 C16 C17 C18 -2.91(15) . . . . ?
C15 C16 C17 C29 179.09(9) . . . . ?
C16 C17 C18 C19 2.52(15) . . . . ?
C29 C17 C18 C19 -179.60(9) . . . . ?
C17 C18 C19 C20 2.73(15) . . . . ?
C17 C18 C19 C33 -176.74(9) . . . . ?
Zn1 O2 C20 C15 1.96(14) . . . . ?
Zn1 O2 C20 C19 -178.66(7) . . . . ?
C16 C15 C20 O2 -173.55(9) . . . . ?
C14 C15 C20 O2 13.83(15) . . . . ?
C16 C15 C20 C19 7.05(13) . . . . ?
C14 C15 C20 C19 -165.57(9) . . . . ?
C18 C19 C20 O2 173.27(9) . . . . ?
C33 C19 C20 O2 -7.26(14) . . . . ?
C18 C19 C20 C15 -7.32(13) . . . . ?
C33 C19 C20 C15 172.16(9) . . . . ?
C3 C2 C21 C24 0.75(11) . . . . ?
C1 C2 C21 C24 179.84(7) . . . . ?
C3 C2 C21 C23 -118.91(8) . . . . ?
C1 C2 C21 C23 60.18(9) . . . . ?
C3 C2 C21 C22 120.62(8) . . . . ?
C1 C2 C21 C22 -60.29(10) . . . . ?
C5 C4 C25 C28 9.07(13) . . . . ?
C3 C4 C25 C28 -172.66(9) . . . . ?
C5 C4 C25 C26 -111.13(10) . . . . ?
C3 C4 C25 C26 67.13(12) . . . . ?
C5 C4 C25 C27 129.16(9) . . . . ?
C3 C4 C25 C27 -52.57(10) . . . . ?
C16 C17 C29 C32 176.46(9) . . . . ?
C18 C17 C29 C32 -1.36(14) . . . . ?
C16 C17 C29 C30 55.85(11) . . . . ?
C18 C17 C29 C30 -121.97(10) . . . . ?
C16 C17 C29 C31 -63.38(13) . . . . ?
C18 C17 C29 C31 118.80(11) . . . . ?
C18 C19 C33 C34 2.92(14) . . . . ?
C20 C19 C33 C34 -176.54(9) . . . . ?
C18 C19 C33 C35 -117.01(10) . . . . ?
C20 C19 C33 C35 63.53(12) . . . . ?
C18 C19 C33 C36 121.92(9) . . . . ?
C20 C19 C33 C36 -57.54(11) . . . . ?
C43 N3 C37 N4 -0.28(12) . . . . ?
Zn1 N3 C37 N4 178.15(7) . . . . ?
C38 N4 C37 N3 -0.32(12) . . . . ?
C44 N4 C37 N3 176.36(9) . . . . ?
C37 N4 C38 C39 -177.61(12) . . . . ?
C44 N4 C38 C39 5.70(18) . . . . ?
C37 N4 C38 C43 0.77(11) . . . . ?
C44 N4 C38 C43 -175.92(10) . . . . ?
N4 C38 C39 C40 179.21(11) . . . . ?
C43 C38 C39 C40 1.06(17) . . . . ?
C38 C39 C40 C41 0.43(18) . . . . ?
C39 C40 C41 C42 -1.1(2) . . . . ?
C40 C41 C42 C43 0.24(18) . . . . ?
C37 N3 C43 C42 -179.76(11) . . . . ?
Zn1 N3 C43 C42 1.94(16) . . . . ?
C37 N3 C43 C38 0.77(11) . . . . ?
Zn1 N3 C43 C38 -177.54(7) . . . . ?
C41 C42 C43 N3 -178.21(11) . . . . ?
C41 C42 C43 C38 1.22(15) . . . . ?
N4 C38 C43 N3 -0.96(11) . . . . ?
C39 C38 C43 N3 177.60(10) . . . . ?
N4 C38 C43 C42 179.51(9) . . . . ?
C39 C38 C43 C42 -1.94(16) . . . . ?
