#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:24:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179629 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/93/4509380.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509380
loop_
_publ_author_name
'Chen, Jian-Qiao'
'Cai, Yue-Peng'
'Fang, Hua-Cai'
'Zhou, Zheng-Yuan'
'Zhan, Xu-Lin'
'Zhao, Gang'
'Zhang, Zhong'
_publ_section_title
;
 Construction of Three-Dimensional Metal−Organic Frameworks with
 Helical Character through Coordinative and Supramolecular Interactions
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1605
_journal_paper_doi               10.1021/cg8013317
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety
'C44 H36 N8 Zn, 4(C3 H7 N O), 2(Cl O4), 3(H2 O)'
_chemical_formula_sum            'C56 H70 Cl2 N12 O15 Zn'
_chemical_formula_weight         1287.51
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 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                 96.062(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6722(4)
_cell_length_b                   11.7171(5)
_cell_length_c                   23.2671(9)
_cell_measurement_reflns_used    4730
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.67
_cell_measurement_theta_min      2.47
_cell_volume                     3164.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19095
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.9082
_exptl_absorpt_correction_T_min  0.8895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         10123
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0845P)²+0.3857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                7845
_reflns_number_total             10123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8013317sup3.cif
_cod_data_source_block           c
_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_sg_symbol_H-M      Pn
_cod_database_code               4509380
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, 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
Zn1 Zn 0.615098(9) 0.708590(13) 0.452485(7) 0.04726(4) Uani 1 1 d .
Cl1 Cl 0.57107(4) 0.78129(6) 0.78612(2) 0.09252(19) Uani 1 1 d .
Cl2 Cl 0.64989(5) 0.79492(4) 0.11799(2) 0.08651(18) Uani 1 1 d D
O1 O 0.5414(2) 0.7380(2) 0.83462(9) 0.1944(9) Uani 1 1 d .
O2 O 0.64099(19) 0.7160(3) 0.75559(10) 0.1890(12) Uani 1 1 d .
O3 O 0.6538(2) 0.8573(3) 0.80701(16) 0.2488(15) Uani 1 1 d .
O4 O 0.48583(17) 0.8281(3) 0.75426(9) 0.1891(12) Uani 1 1 d .
O5 O 0.6869(4) 0.8833(2) 0.15688(12) 0.198(2) Uani 0.50 1 d PD
O5' O 0.6191(7) 0.8422(4) 0.1586(2) 0.262(3) Uani 0.50 1 d P
O6 O 0.5804(3) 0.7192(3) 0.14908(15) 0.206(3) Uani 0.50 1 d PD
O6' O 0.6779(3) 0.68639(19) 0.12063(16) 0.1170(12) Uani 0.50 1 d P
O7 O 0.7489(3) 0.7292(3) 0.10585(19) 0.298(2) Uani 0.50 1 d PD
O7' O 0.7606(4) 0.8532(4) 0.1271(3) 0.190(2) Uani 0.50 1 d P
O8 O 0.59435(19) 0.82970(19) 0.06598(8) 0.1823(9) Uani 1 1 d D
O9 O 0.73940(15) -0.13495(15) 0.61732(7) 0.1206(6) Uani 1 1 d .
O10 O 0.6553(3) 0.3382(3) 0.60432(11) 0.2064(14) Uani 1 1 d .
O11 O 0.72219(12) 0.60774(18) 0.28978(7) 0.1278(6) Uani 1 1 d .
O12 O 0.58634(15) 0.59674(15) 0.63907(8) 0.1442(7) Uani 1 1 d D
H12A H 0.65174(10) 0.62680(8) 0.64629(19) 0.216 Uiso 1 1 d D
H12B H 0.57813(12) 0.53176(9) 0.65343(19) 0.216 Uiso 1 1 d D
O13 O 0.47071(19) 0.7526(2) 0.25760(9) 0.2087(11) Uani 1 1 d D
H13A H 0.46056(14) 0.70293(13) 0.23150(4) 0.313 Uiso 1 1 d D
H13B H 0.41719(15) 0.76091(16) 0.27861(5) 0.313 Uiso 1 1 d D
O14 O 0.1989(3) 0.6823(4) 0.30565(15) 0.2307(17) Uani 1 1 d .
O15 O 0.77217(19) 0.40822(19) 0.70321(10) 0.2162(11) Uani 1 1 d D
H15A H 0.77935(17) 0.35129(15) 0.72505(4) 0.324 Uiso 1 1 d D
H15B H 0.72468(19) 0.40154(18) 0.67339(5) 0.324 Uiso 1 1 d D
N1 N 0.74142(9) 0.62986(10) 0.50069(5) 0.0467(3) Uani 1 1 d .
N2 N 0.87449(9) 0.57651(11) 0.57089(5) 0.0543(4) Uani 1 1 d .
N3 N 0.68642(10) 0.82440(10) 0.40383(5) 0.0507(3) Uani 1 1 d .
N4 N 0.72378(10) 0.94316(11) 0.33453(5) 0.0556(4) Uani 1 1 d .
N5 N 0.52070(9) 0.58546(10) 0.41069(5) 0.0494(3) Uani 1 1 d .
N6 N 0.44388(9) 0.46347(11) 0.34552(5) 0.0520(4) Uani 1 1 d .
N7 N 0.50517(10) 0.79725(11) 0.49632(5) 0.0525(4) Uani 1 1 d .
N8 N 0.39807(9) 0.85612(11) 0.56361(5) 0.0521(4) Uani 1 1 d .
N9 N 0.74029(18) 0.02040(16) 0.67203(7) 0.1003(7) Uani 1 1 d .
N10 N 0.61638(19) 0.2264(2) 0.52312(12) 0.1264(9) Uani 1 1 d .
N11 N 0.87463(13) 0.6180(2) 0.24036(7) 0.1024(7) Uani 1 1 d .
N12 N 0.1222(2) 0.7102(2) 0.39208(12) 0.1338(10) Uani 1 1 d .
C1 C 0.81386(12) 0.54833(14) 0.47859(6) 0.0531(4) Uani 1 1 d .
C2 C 0.81661(15) 0.50482(18) 0.42388(8) 0.0826(6) Uani 1 1 d .
H2 H 0.7627 0.5278 0.3938 0.099 Uiso 1 1 calc R
C3 C 0.9002(2) 0.4271(2) 0.41442(11) 0.1153(8) Uani 1 1 d .
H3 H 0.9036 0.3975 0.3775 0.138 Uiso 1 1 calc R
C4 C 0.98073(19) 0.3918(2) 0.46009(12) 0.1112(8) Uani 1 1 d .
H4 H 1.0347 0.3363 0.4533 0.133 Uiso 1 1 calc R
C5 C 0.98172(17) 0.43595(17) 0.51309(10) 0.0885(7) Uani 1 1 d .
H5 H 1.0372 0.4138 0.5426 0.106 Uiso 1 1 calc R
C6 C 0.89758(12) 0.51624(14) 0.52310(7) 0.0571(5) Uani 1 1 d .
C7 C 0.78342(11) 0.64274(14) 0.55525(6) 0.0540(4) Uani 1 1 d .
H7 H 0.7525 0.6931 0.5804 0.065 Uiso 1 1 calc R
C8 C 0.94440(14) 0.57835(18) 0.62692(7) 0.0730(6) Uani 1 1 d .
H8A H 0.9681 0.5012 0.6377 0.088 Uiso 1 1 calc R
H8B H 0.8986 0.6075 0.6561 0.088 Uiso 1 1 calc R
C9 C 1.05118(13) 0.65342(16) 0.62460(6) 0.0615(5) Uani 1 1 d .
C10 C 1.15846(14) 0.60500(17) 0.62507(7) 0.0687(6) Uani 1 1 d .
H10 H 1.1666 0.5261 0.6268 0.082 Uiso 1 1 calc R
C11 C 1.25387(14) 0.67307(17) 0.62293(8) 0.0705(6) Uani 1 1 d .
H11 H 1.3261 0.6395 0.6230 0.085 Uiso 1 1 calc R
C12 C 1.24419(13) 0.79072(14) 0.62067(6) 0.0553(5) Uani 1 1 d .
C13 C 1.13689(12) 0.83889(17) 0.62099(7) 0.0619(5) Uani 1 1 d .
H13 H 1.1286 0.9178 0.6190 0.074 Uiso 1 1 calc R
C14 C 1.04223(14) 0.77138(16) 0.62417(8) 0.0670(6) Uani 1 1 d .
H14A H 0.9706 0.8052 0.6261 0.080 Uiso 1 1 calc R
C15 C 0.76935(12) 0.90347(13) 0.42747(6) 0.0542(4) Uani 1 1 d .
C16 C 0.82343(14) 0.91273(17) 0.48149(8) 0.0724(6) Uani 1 1 d .
H16 H 0.8073 0.8629 0.5107 0.087 Uiso 1 1 calc R
C17 C 0.90480(17) 1.0003(2) 0.49185(9) 0.0885(7) Uani 1 1 d .
H17 H 0.9426 1.0095 0.5288 0.106 Uiso 1 1 calc R
C18 C 0.93007(17) 1.07356(18) 0.44825(10) 0.0894(7) Uani 1 1 d .
H18 H 0.9855 1.1300 0.4562 0.107 Uiso 1 1 calc R
C19 C 0.87338(14) 1.06379(16) 0.39232(9) 0.0742(6) Uani 1 1 d .
H19 H 0.8887 1.1132 0.3628 0.089 Uiso 1 1 calc R
C20 C 0.79275(11) 0.97599(14) 0.38319(6) 0.0519(4) Uani 1 1 d .
C21 C 0.66319(12) 0.85228(13) 0.34856(6) 0.0522(4) Uani 1 1 d .
H21 H 0.6110 0.8133 0.3227 0.063 Uiso 1 1 calc R
C22 C 0.70903(15) 1.00346(15) 0.27793(6) 0.0681(5) Uani 1 1 d .
H22A H 0.6735 0.9524 0.2484 0.082 Uiso 1 1 calc R
H22B H 0.7839 1.0256 0.2671 0.082 Uiso 1 1 calc R
C23 C 0.63562(13) 1.10701(14) 0.28136(6) 0.0562(4) Uani 1 1 d .
C24 C 0.51838(15) 1.09735(16) 0.28249(7) 0.0705(6) Uani 1 1 d .
H24 H 0.4849 1.0253 0.2812 0.085 Uiso 1 1 calc R
C25 C 0.44927(15) 1.19286(15) 0.28553(8) 0.0659(5) Uani 1 1 d .
H25 H 0.3703 1.1839 0.2864 0.079 Uiso 1 1 calc R
C26 C 0.49509(14) 1.29851(14) 0.28717(6) 0.0566(5) Uani 1 1 d .
C27 C 0.61416(15) 1.31082(15) 0.28514(7) 0.0647(5) Uani 1 1 d .
H27 H 0.6467 1.3833 0.2859 0.078 Uiso 1 1 calc R
C28 C 0.68375(15) 1.21534(15) 0.28206(8) 0.0635(5) Uani 1 1 d .
H28 H 0.7626 1.2240 0.2805 0.076 Uiso 1 1 calc R
C29 C 0.45363(11) 0.50719(13) 0.43814(6) 0.0513(4) Uani 1 1 d .
C30 C 0.43312(14) 0.50039(16) 0.49561(7) 0.0676(5) Uani 1 1 d .
H30 H 0.4675 0.5504 0.5233 0.081 Uiso 1 1 calc R
C31 C 0.35966(17) 0.41631(18) 0.50953(8) 0.0846(6) Uani 1 1 d .
H31 H 0.3432 0.4092 0.5476 0.101 Uiso 1 1 calc R
C32 C 0.30951(16) 0.34209(19) 0.46859(9) 0.0842(6) Uani 1 1 d .
H32 H 0.2591 0.2870 0.4799 0.101 Uiso 1 1 calc R
C33 C 0.33091(14) 0.34573(16) 0.41063(8) 0.0717(6) Uani 1 1 d .
H33 H 0.2987 0.2942 0.3831 0.086 Uiso 1 1 calc R
C34 C 0.40365(11) 0.43197(13) 0.39780(7) 0.0529(4) Uani 1 1 d .
C35 C 0.51280(12) 0.55484(14) 0.35642(6) 0.0521(4) Uani 1 1 d .
H35 H 0.5505 0.5919 0.3285 0.063 Uiso 1 1 calc R
C36 C 0.42024(15) 0.40404(15) 0.28961(7) 0.0617(5) Uani 1 1 d .
H36A H 0.4348 0.4555 0.2586 0.074 Uiso 1 1 calc R
H36B H 0.3397 0.3821 0.2840 0.074 Uiso 1 1 calc R
C37 C 0.42133(11) 0.87015(14) 0.47009(6) 0.0533(4) Uani 1 1 d .
C38 C 0.39828(15) 0.90532(19) 0.41336(8) 0.0783(6) Uani 1 1 d .
H38 H 0.4421 0.8791 0.3849 0.094 Uiso 1 1 calc R
C39 C 0.30969(17) 0.9793(2) 0.40041(10) 0.1024(8) Uani 1 1 d .
H39 H 0.2926 1.0044 0.3626 0.123 Uiso 1 1 calc R
C40 C 0.24465(16) 1.0178(2) 0.44283(10) 0.0970(7) Uani 1 1 d .
H40 H 0.1846 1.0682 0.4322 0.116 Uiso 1 1 calc R
C41 C 0.26368(14) 0.98593(16) 0.49904(8) 0.0721(6) Uani 1 1 d .
H41 H 0.2195 1.0138 0.5270 0.087 Uiso 1 1 calc R
C42 C 0.35329(12) 0.90901(13) 0.51232(7) 0.0540(4) Uani 1 1 d .
C43 C 0.48586(12) 0.79198(14) 0.55077(7) 0.0535(4) Uani 1 1 d .
H43 H 0.5296 0.7474 0.5779 0.064 Uiso 1 1 calc R
C44 C 0.35026(13) 0.86370(16) 0.61915(7) 0.0648(5) Uani 1 1 d .
H44A H 0.3308 0.9425 0.6264 0.078 Uiso 1 1 calc R
H44B H 0.4082 0.8397 0.6497 0.078 Uiso 1 1 calc R
C45 C 0.6965(3) 0.0863(3) 0.71796(12) 0.1640(12) Uani 1 1 d .
H45A H 0.6280 0.0508 0.7290 0.246 Uiso 1 1 calc R
H45B H 0.6788 0.1624 0.7045 0.246 Uiso 1 1 calc R
H45C H 0.7537 0.0893 0.7507 0.246 Uiso 1 1 calc R
C46 C 0.8423(3) 0.0692(3) 0.64840(16) 0.1569(13) Uani 1 1 d .
H46A H 0.8738 0.0139 0.6240 0.235 Uiso 1 1 calc R
H46B H 0.8993 0.0890 0.6796 0.235 Uiso 1 1 calc R
H46C H 0.8201 0.1363 0.6263 0.235 Uiso 1 1 calc R
C47 C 0.7054(2) -0.0801(2) 0.65450(10) 0.1057(8) Uani 1 1 d .
H47 H 0.6471 -0.1126 0.6734 0.127 Uiso 1 1 calc R
C48 C 0.5402(4) 0.1450(4) 0.5456(3) 0.260(2) Uani 1 1 d .
H48A H 0.5067 0.1780 0.5777 0.390 Uiso 1 1 calc R
H48B H 0.5828 0.0778 0.5582 0.390 Uiso 1 1 calc R
H48C H 0.4801 0.1249 0.5159 0.390 Uiso 1 1 calc R
C49 C 0.6310(5) 0.2131(5) 0.4637(2) 0.295(2) Uani 1 1 d .
H49A H 0.6982 0.2543 0.4551 0.442 Uiso 1 1 calc R
H49B H 0.5645 0.2424 0.4405 0.442 Uiso 1 1 calc R
H49C H 0.6402 0.1336 0.4552 0.442 Uiso 1 1 calc R
C50 C 0.6647(3) 0.3116(4) 0.55476(19) 0.1959(17) Uani 1 1 d .
H50 H 0.7132 0.3581 0.5358 0.235 Uiso 1 1 calc R
C51 C 0.9187(3) 0.4995(4) 0.2583(2) 0.2152(18) Uani 1 1 d .
H51A H 0.8710 0.4429 0.2378 0.323 Uiso 1 1 calc R
H51B H 0.9162 0.4899 0.2991 0.323 Uiso 1 1 calc R
H51C H 0.9966 0.4911 0.2492 0.323 Uiso 1 1 calc R
C52 C 0.9404(3) 0.6640(5) 0.19877(15) 0.214(2) Uani 1 1 d .
H52A H 0.9219 0.7434 0.1932 0.321 Uiso 1 1 calc R
H52B H 0.9233 0.6240 0.1629 0.321 Uiso 1 1 calc R
H52C H 1.0208 0.6562 0.2118 0.321 Uiso 1 1 calc R
C53 C 0.7823(2) 0.6447(4) 0.25910(11) 0.1380(12) Uani 1 1 d .
H53 H 0.7548 0.7140 0.2438 0.166 Uiso 1 1 calc R
C54 C 0.1220(5) 0.6869(4) 0.4526(2) 0.247(2) Uani 1 1 d .
H54A H 0.1948 0.7087 0.4726 0.370 Uiso 1 1 calc R
H54B H 0.1096 0.6068 0.4581 0.370 Uiso 1 1 calc R
H54C H 0.0615 0.7296 0.4675 0.370 Uiso 1 1 calc R
C55 C 0.0366(4) 0.7869(4) 0.3690(3) 0.231(3) Uani 1 1 d .
H55A H 0.0474 0.8032 0.3295 0.346 Uiso 1 1 calc R
H55B H 0.0421 0.8564 0.3909 0.346 Uiso 1 1 calc R
H55C H -0.0380 0.7535 0.3707 0.346 Uiso 1 1 calc R
C56 C 0.1878(4) 0.6566(5) 0.35940(18) 0.2153(18) Uani 1 1 d .
H56 H 0.2301 0.5951 0.3755 0.258 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'
Cl Cl 0.1484 0.1585 '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
N1 Zn1 N5 106.11(5) . .
N1 Zn1 N3 107.82(5) . .
N5 Zn1 N3 116.96(5) . .
N1 Zn1 N7 115.44(5) . .
N5 Zn1 N7 105.70(5) . .
N3 Zn1 N7 105.20(5) . .
O4 Cl1 O1 113.42(15) . .
O4 Cl1 O3 113.4(2) . .
O1 Cl1 O3 100.7(2) . .
O4 Cl1 O2 113.73(15) . .
O1 Cl1 O2 117.03(17) . .
O3 Cl1 O2 96.39(18) . .
O5' Cl2 O6' 120.8(3) . .
O5' Cl2 O8 114.2(3) . .
O6' Cl2 O8 114.87(19) . .
O5' Cl2 O5 40.8(4) . .
O6' Cl2 O5 128.5(2) . .
O8 Cl2 O5 115.53(16) . .
O5' Cl2 O7 136.4(4) . .
O6' Cl2 O7 44.9(2) . .
O8 Cl2 O7 107.4(2) . .
O5 Cl2 O7 108.7(3) . .
O5' Cl2 O6 69.8(3) . .
O6' Cl2 O6 62.1(2) . .
O8 Cl2 O6 112.67(17) . .
O5 Cl2 O6 106.2(2) . .
O7 Cl2 O6 105.9(2) . .
O5' Cl2 O7' 90.2(4) . .
O6' Cl2 O7' 103.6(2) . .
O8 Cl2 O7' 108.5(2) . .
O5 Cl2 O7' 50.0(3) . .
O7 Cl2 O7' 64.0(2) . .
O6 Cl2 O7' 138.6(3) . .
O5' O5 O7' 122.2(4) . .
O5' O5 Cl2 56.3(3) . .
O7' O5 Cl2 67.0(2) . .
O5 O5' Cl2 82.9(5) . .
O5 O5' O6 136.5(6) . .
Cl2 O5' O6 63.3(2) . .
O6' O6 Cl2 54.35(17) . .
O6' O6 O5' 94.8(4) . .
Cl2 O6 O5' 47.0(3) . .
O7 O6' Cl2 74.0(2) . .
O7 O6' O6 135.5(3) . .
Cl2 O6' O6 63.54(19) . .
O6' O7 Cl2 61.1(2) . .
O6' O7 O7' 113.0(4) . .
Cl2 O7 O7' 58.5(2) . .
O5 O7' Cl2 63.1(3) . .
O5 O7' O7 114.5(4) . .
Cl2 O7' O7 57.47(19) . .
H12A O12 H12B 116.0(3) . .
H13A O13 H13B 116.4(3) . .
H15A O15 H15B 116.1(3) . .
C7 N1 C1 104.61(11) . .
C7 N1 Zn1 131.99(10) . .
C1 N1 Zn1 123.24(9) . .
C7 N2 C6 107.35(12) . .
C7 N2 C8 125.96(14) . .
C6 N2 C8 126.34(13) . .
C21 N3 C15 106.15(12) . .
C21 N3 Zn1 131.29(10) . .
C15 N3 Zn1 122.27(9) . .
C21 N4 C20 107.51(12) . .
C21 N4 C22 125.39(12) . .
C20 N4 C22 126.83(13) . .
C35 N5 C29 105.95(12) . .
C35 N5 Zn1 130.23(10) . .
C29 N5 Zn1 123.67(9) . .
C35 N6 C34 107.13(12) . .
C35 N6 C36 126.40(13) . .
C34 N6 C36 126.39(13) . .
C43 N7 C37 105.56(12) . .
C43 N7 Zn1 130.51(10) . .
C37 N7 Zn1 123.51(10) . .
C43 N8 C42 106.66(12) . .
C43 N8 C44 127.40(13) . .
C42 N8 C44 125.77(12) . .
C47 N9 C45 126.2(2) . .
C47 N9 C46 118.2(2) . .
C45 N9 C46 115.3(2) . .
C50 N10 C49 122.3(4) . .
C50 N10 C48 122.6(4) . .
C49 N10 C48 115.1(4) . .
C53 N11 C52 134.5(3) . .
C53 N11 C51 114.4(3) . .
C52 N11 C51 110.2(3) . .
C56 N12 C55 121.6(4) . .
C56 N12 C54 123.0(4) . .
C55 N12 C54 115.0(4) . .
C2 C1 C6 120.21(15) . .
C2 C1 N1 131.54(14) . .
C6 C1 N1 108.16(13) . .
C3 C2 C1 118.84(17) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C4 120.4(2) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C5 C4 C3 121.6(2) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
C4 C5 C6 118.48(19) . .
C4 C5 H5 120.8 . .
C6 C5 H5 120.8 . .
N2 C6 C5 133.27(16) . .
N2 C6 C1 106.31(13) . .
C5 C6 C1 120.42(16) . .
N1 C7 N2 113.56(13) . .
N1 C7 H7 123.2 . .
N2 C7 H7 123.2 . .
N2 C8 C9 110.89(13) . .
N2 C8 H8A 109.5 . .
C9 C8 H8A 109.5 . .
N2 C8 H8B 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 108.0 . .
C10 C9 C14 118.68(16) . .
C10 C9 C8 120.48(17) . .
C14 C9 C8 120.80(15) . .
C9 C10 C11 120.08(18) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 C12 121.07(16) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C13 C12 C11 118.66(15) . .
C13 C12 C44 121.21(16) . 1_655
C11 C12 C44 120.12(14) . 1_655
C14 C13 C12 120.32(17) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C9 121.10(16) . .
C13 C14 H14A 119.5 . .
C9 C14 H14A 119.4 . .
C16 C15 C20 122.27(15) . .
C16 C15 N3 130.60(15) . .
C20 C15 N3 107.11(12) . .
C15 C16 C17 117.43(18) . .
C15 C16 H16 121.3 . .
C17 C16 H16 121.3 . .
C18 C17 C16 121.38(19) . .
C18 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C17 C18 C19 120.93(19) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C20 C19 C18 116.52(17) . .
C20 C19 H19 121.7 . .
C18 C19 H19 121.7 . .
N4 C20 C15 107.27(13) . .
N4 C20 C19 131.26(15) . .
C15 C20 C19 121.46(14) . .
N3 C21 N4 111.93(12) . .
N3 C21 H21 124.0 . .
N4 C21 H21 124.0 . .
N4 C22 C23 110.60(13) . .
N4 C22 H22A 109.5 . .
C23 C22 H22A 109.5 . .
N4 C22 H22B 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
C24 C23 C28 118.51(16) . .
C24 C23 C22 120.79(15) . .
C28 C23 C22 120.68(14) . .
C23 C24 C25 121.33(17) . .
C23 C24 H24 119.3 . .
C25 C24 H24 119.3 . .
C26 C25 C24 120.79(17) . .
C26 C25 H25 119.6 . .
C24 C25 H25 119.6 . .
C25 C26 C27 119.02(16) . .
C25 C26 C36 121.39(15) . 1_565
C27 C26 C36 119.56(15) . 1_565
C28 C27 C26 120.38(16) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C23 C28 C27 119.95(16) . .
C23 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C34 C29 C30 121.27(15) . .
C34 C29 N5 109.02(13) . .
C30 C29 N5 129.70(14) . .
C31 C30 C29 116.53(16) . .
C31 C30 H30 121.7 . .
C29 C30 H30 121.7 . .
C30 C31 C32 121.58(18) . .
C30 C31 H31 119.2 . .
C32 C31 H31 119.2 . .
C31 C32 C33 122.88(19) . .
C31 C32 H32 118.6 . .
C33 C32 H32 118.6 . .
C34 C33 C32 114.20(17) . .
C34 C33 H33 122.9 . .
C32 C33 H33 122.9 . .
C29 C34 C33 123.51(15) . .
C29 C34 N6 105.54(13) . .
C33 C34 N6 130.95(15) . .
N5 C35 N6 112.34(13) . .
N5 C35 H35 123.8 . .
N6 C35 H35 123.8 . .
N6 C36 C26 111.25(12) . 1_545
N6 C36 H36A 109.4 . .
C26 C36 H36A 109.4 1_545 .
N6 C36 H36B 109.4 . .
C26 C36 H36B 109.4 1_545 .
H36A C36 H36B 108.0 . .
C38 C37 N7 131.25(15) . .
C38 C37 C42 120.31(14) . .
N7 C37 C42 108.43(13) . .
C39 C38 C37 117.96(17) . .
C39 C38 H38 121.0 . .
C37 C38 H38 121.0 . .
C38 C39 C40 120.8(2) . .
C38 C39 H39 119.6 . .
C40 C39 H39 119.6 . .
C41 C40 C39 123.53(19) . .
C41 C40 H40 118.2 . .
C39 C40 H40 118.2 . .
C40 C41 C42 115.83(17) . .
C40 C41 H41 122.1 . .
C42 C41 H41 122.1 . .
C41 C42 N8 133.05(15) . .
C41 C42 C37 121.52(15) . .
N8 C42 C37 105.43(12) . .
N7 C43 N8 113.92(13) . .
N7 C43 H43 123.0 . .
N8 C43 H43 123.0 . .
N8 C44 C12 112.14(13) . 1_455
N8 C44 H44A 109.2 . .
C12 C44 H44A 109.2 1_455 .
N8 C44 H44B 109.2 . .
C12 C44 H44B 109.2 1_455 .
H44A C44 H44B 107.9 . .
N9 C45 H45A 109.5 . .
N9 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N9 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N9 C46 H46A 109.5 . .
N9 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
N9 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O9 C47 N9 127.3(3) . .
O9 C47 H47 116.3 . .
N9 C47 H47 116.3 . .
N10 C48 H48A 109.5 . .
N10 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N10 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N10 C49 H49A 109.5 . .
N10 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
N10 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
O10 C50 N10 130.1(4) . .
O10 C50 H50 114.9 . .
N10 C50 H50 114.9 . .
N11 C51 H51A 109.5 . .
N11 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N11 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N11 C52 H52A 109.5 . .
N11 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
N11 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O11 C53 N11 137.6(4) . .
O11 C53 H53 111.2 . .
N11 C53 H53 111.2 . .
N12 C54 H54A 109.5 . .
N12 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
N12 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
N12 C55 H55A 109.5 . .
N12 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
N12 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
N12 C56 O14 125.0(4) . .
N12 C56 H56 117.5 . .
O14 C56 H56 117.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.9834(11) .
Zn1 N5 2.0038(12) .
Zn1 N3 2.0037(12) .
Zn1 N7 2.0106(12) .
Cl1 O4 1.298(2) .
Cl1 O1 1.316(2) .
Cl1 O3 1.365(3) .
Cl1 O2 1.370(3) .
Cl2 O5' 1.183(5) .
Cl2 O6' 1.313(2) .
Cl2 O8 1.3730(18) .
Cl2 O5 1.412(3) .
Cl2 O7 1.441(3) .
Cl2 O6 1.446(3) .
Cl2 O7' 1.457(4) .
O5 O5' 0.930(8) .
O5 O7' 1.213(7) .
O5' O6 1.519(6) .
O6 O6' 1.428(5) .
O6' O7 1.057(5) .
O7 O7' 1.536(6) .
O9 C47 1.179(3) .
O10 C50 1.210(5) .
O11 C53 1.138(3) .
O12 H12A 0.841(2) .
O12 H12B 0.841(3) .
O13 H13A 0.841(3) .
O13 H13B 0.839(3) .
O14 C56 1.306(5) .
O15 H15A 0.837(3) .
O15 H15B 0.845(3) .
N1 C7 1.3203(18) .
N1 C1 1.4085(19) .
N2 C7 1.3351(19) .
N2 C6 1.368(2) .
N2 C8 1.4632(19) .
N3 C21 1.3266(18) .
N3 C15 1.4092(19) .
N4 C21 1.338(2) .
N4 C20 1.3730(18) .
N4 C22 1.488(2) .
N5 C35 1.3064(18) .
N5 C29 1.4027(19) .
N6 C35 1.3471(19) .
N6 C34 1.399(2) .
N6 C36 1.476(2) .
N7 C43 1.311(2) .
N7 C37 1.3905(19) .
N8 C43 1.3300(19) .
N8 C42 1.3962(19) .
N8 C44 1.463(2) .
N9 C47 1.298(3) .
N9 C45 1.454(4) .
N9 C46 1.478(4) .
N10 C50 1.330(5) .
N10 C49 1.420(6) .
N10 C48 1.439(5) .
N11 C53 1.245(3) .
N11 C52 1.404(4) .
N11 C51 1.523(5) .
N12 C56 1.297(5) .
N12 C55 1.408(5) .
N12 C54 1.435(6) .
C1 C2 1.375(2) .
C1 C6 1.398(2) .
C2 C3 1.369(3) .
C2 H2 0.9300 .
C3 C4 1.405(3) .
C3 H3 0.9300 .
C4 C5 1.336(3) .
C4 H4 0.9300 .
C5 C6 1.397(3) .
C5 H5 0.9300 .
C7 H7 0.9300 .
C8 C9 1.531(2) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.374(2) .
C9 C14 1.386(3) .
C10 C11 1.375(2) .
C10 H10 0.9300 .
C11 C12 1.384(3) .
C11 H11 0.9300 .
C12 C13 1.374(2) .
C12 C44 1.508(2) 1_655
C13 C14 1.367(2) .
C13 H13 0.9300 .
C14 H14A 0.9300 .
C15 C16 1.350(2) .
C15 C20 1.385(2) .
C16 C17 1.402(3) .
C16 H16 0.9300 .
C17 C18 1.384(3) .
C17 H17 0.9300 .
C18 C19 1.401(3) .
C18 H18 0.9300 .
C19 C20 1.395(2) .
C19 H19 0.9300 .
C21 H21 0.9300 .
C22 C23 1.492(2) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.376(2) .
C23 C28 1.388(2) .
C24 C25 1.386(3) .
C24 H24 0.9300 .
C25 C26 1.347(2) .
C25 H25 0.9300 .
C26 C27 1.403(2) .
C26 C36 1.519(2) 1_565
C27 C28 1.389(2) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C34 1.372(2) .
C29 C30 1.385(2) .
C30 C31 1.367(3) .
C30 H30 0.9300 .
C31 C32 1.374(3) .
C31 H31 0.9300 .
C32 C33 1.398(3) .
C32 H32 0.9300 .
C33 C34 1.373(2) .
C33 H33 0.9300 .
C35 H35 0.9300 .
C36 C26 1.519(2) 1_545
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.382(2) .
C37 C42 1.403(2) .
C38 C39 1.358(3) .
C38 H38 0.9300 .
C39 C40 1.383(3) .
C39 H39 0.9300 .
C40 C41 1.356(3) .
C40 H40 0.9300 .
C41 C42 1.391(2) .
C41 H41 0.9300 .
C43 H43 0.9300 .
C44 C12 1.508(2) 1_455
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47 0.9300 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 H50 0.9300 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 H53 0.9300 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 H56 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O15 H15B O10 0.845(3) 1.875(3) 2.677(3) 158.0(3) .
O15 H15A O13 0.837(3) 2.586(3) 3.147(3) 125.5(2) 2_565
O15 H15A O14 0.837(3) 2.220(4) 2.823(4) 129.0(2) 2_565
O13 H13A O6 0.841(3) 2.497(4) 2.975(4) 117.0(2) .
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
O6' Cl2 O5 O5' -94.5(5) . .
O8 Cl2 O5 O5' 98.1(4) . .
O7 Cl2 O5 O5' -141.1(5) . .
O6 Cl2 O5 O5' -27.6(5) . .
O7' Cl2 O5 O5' -168.5(5) . .
O5' Cl2 O5 O7' 168.5(5) . .
O6' Cl2 O5 O7' 74.0(4) . .
O8 Cl2 O5 O7' -93.4(3) . .
O7 Cl2 O5 O7' 27.4(3) . .
O6 Cl2 O5 O7' 140.9(3) . .
O7' O5 O5' Cl2 -12.5(6) . .
O7' O5 O5' O6 25.4(10) . .
Cl2 O5 O5' O6 37.9(5) . .
O6' Cl2 O5' O5 114.8(4) . .
O8 Cl2 O5' O5 -101.7(4) . .
O7 Cl2 O5' O5 59.6(5) . .
O6 Cl2 O5' O5 151.7(5) . .
O7' Cl2 O5' O5 8.8(4) . .
O6' Cl2 O5' O6 -36.9(4) . .
O8 Cl2 O5' O6 106.5(2) . .
O5 Cl2 O5' O6 -151.7(5) . .
O7 Cl2 O5' O6 -92.1(4) . .
O7' Cl2 O5' O6 -143.0(3) . .
O5' Cl2 O6 O6' -144.2(4) . .
O8 Cl2 O6 O6' 107.1(2) . .
O5 Cl2 O6 O6' -125.4(3) . .
O7 Cl2 O6 O6' -10.0(3) . .
O7' Cl2 O6 O6' -78.6(4) . .
O6' Cl2 O6 O5' 144.2(4) . .
O8 Cl2 O6 O5' -108.6(4) . .
O5 Cl2 O6 O5' 18.8(4) . .
O7 Cl2 O6 O5' 134.2(4) . .
O7' Cl2 O6 O5' 65.7(5) . .
O5 O5' O6 O6' -14.6(8) . .
Cl2 O5' O6 O6' 28.5(3) . .
O5 O5' O6 Cl2 -43.0(6) . .
O5' Cl2 O6' O7 -126.6(5) . .
O8 Cl2 O6' O7 90.1(3) . .
O5 Cl2 O6' O7 -77.3(4) . .
O6 Cl2 O6' O7 -166.3(4) . .
O7' Cl2 O6' O7 -28.1(4) . .
O5' Cl2 O6' O6 39.6(5) . .
O8 Cl2 O6' O6 -103.6(2) . .
O5 Cl2 O6' O6 89.0(3) . .
O7 Cl2 O6' O6 166.3(4) . .
O7' Cl2 O6' O6 138.2(3) . .
Cl2 O6 O6' O7 19.0(5) . .
O5' O6 O6' O7 -6.4(6) . .
O5' O6 O6' Cl2 -25.4(2) . .
O6 O6' O7 Cl2 -17.6(5) . .
Cl2 O6' O7 O7' 28.1(3) . .
O6 O6' O7 O7' 10.5(7) . .
O5' Cl2 O7 O6' 89.8(5) . .
O8 Cl2 O7 O6' -108.0(3) . .
O5 Cl2 O7 O6' 126.3(3) . .
O6 Cl2 O7 O6' 12.6(3) . .
O7' Cl2 O7 O6' 149.4(4) . .
O5' Cl2 O7 O7' -59.6(5) . .
O6' Cl2 O7 O7' -149.4(4) . .
O8 Cl2 O7 O7' 102.6(3) . .
O5 Cl2 O7 O7' -23.1(3) . .
O6 Cl2 O7 O7' -136.8(3) . .
O5' O5 O7' Cl2 11.3(5) . .
O5' O5 O7' O7 -15.4(7) . .
Cl2 O5 O7' O7 -26.7(3) . .
O5' Cl2 O7' O5 -7.5(3) . .
O6' Cl2 O7' O5 -129.3(3) . .
O8 Cl2 O7' O5 108.2(3) . .
O7 Cl2 O7' O5 -151.0(4) . .
O6 Cl2 O7' O5 -66.3(4) . .
O5' Cl2 O7' O7 143.5(3) . .
O6' Cl2 O7' O7 21.7(3) . .
O8 Cl2 O7' O7 -100.8(2) . .
O5 Cl2 O7' O7 151.0(4) . .
O6 Cl2 O7' O7 84.7(4) . .
O6' O7 O7' O5 -0.6(6) . .
Cl2 O7 O7' O5 28.4(3) . .
O6' O7 O7' Cl2 -29.0(4) . .
N5 Zn1 N1 C7 -133.62(13) . .
N3 Zn1 N1 C7 100.33(14) . .
N7 Zn1 N1 C7 -16.92(15) . .
N5 Zn1 N1 C1 51.79(12) . .
N3 Zn1 N1 C1 -74.26(12) . .
N7 Zn1 N1 C1 168.48(11) . .
N1 Zn1 N3 C21 137.13(13) . .
N5 Zn1 N3 C21 17.76(15) . .
N7 Zn1 N3 C21 -99.16(14) . .
N1 Zn1 N3 C15 -50.00(12) . .
N5 Zn1 N3 C15 -169.37(10) . .
N7 Zn1 N3 C15 73.71(11) . .
N1 Zn1 N5 C35 -106.81(13) . .
N3 Zn1 N5 C35 13.48(14) . .
N7 Zn1 N5 C35 130.13(13) . .
N1 Zn1 N5 C29 68.11(11) . .
N3 Zn1 N5 C29 -171.61(10) . .
N7 Zn1 N5 C29 -54.96(11) . .
N1 Zn1 N7 C43 -17.70(15) . .
N5 Zn1 N7 C43 99.23(13) . .
N3 Zn1 N7 C43 -136.42(13) . .
N1 Zn1 N7 C37 170.88(11) . .
N5 Zn1 N7 C37 -72.19(12) . .
N3 Zn1 N7 C37 52.16(12) . .
C7 N1 C1 C2 -176.33(18) . .
Zn1 N1 C1 C2 -0.5(2) . .
C7 N1 C1 C6 0.14(16) . .
Zn1 N1 C1 C6 175.99(10) . .
C6 C1 C2 C3 2.1(3) . .
N1 C1 C2 C3 178.25(19) . .
C1 C2 C3 C4 0.7(3) . .
C2 C3 C4 C5 -3.0(4) . .
C3 C4 C5 C6 2.2(3) . .
C7 N2 C6 C5 179.31(19) . .
C8 N2 C6 C5 5.9(3) . .
C7 N2 C6 C1 -1.27(17) . .
C8 N2 C6 C1 -174.73(15) . .
C4 C5 C6 N2 179.98(19) . .
C4 C5 C6 C1 0.6(3) . .
C2 C1 C6 N2 177.64(15) . .
N1 C1 C6 N2 0.70(17) . .
C2 C1 C6 C5 -2.8(3) . .
N1 C1 C6 C5 -179.79(15) . .
C1 N1 C7 N2 -1.00(17) . .
Zn1 N1 C7 N2 -176.33(10) . .
C6 N2 C7 N1 1.48(18) . .
C8 N2 C7 N1 174.96(14) . .
C7 N2 C8 C9 -95.67(18) . .
C6 N2 C8 C9 76.6(2) . .
N2 C8 C9 C10 -107.50(18) . .
N2 C8 C9 C14 74.9(2) . .
C14 C9 C10 C11 -2.4(2) . .
C8 C9 C10 C11 179.95(15) . .
C9 C10 C11 C12 0.4(3) . .
C10 C11 C12 C13 0.5(2) . .
C10 C11 C12 C44 179.19(15) . 1_655
C11 C12 C13 C14 0.7(2) . .
C44 C12 C13 C14 -177.99(15) 1_655 .
C12 C13 C14 C9 -2.8(3) . .
C10 C9 C14 C13 3.6(2) . .
C8 C9 C14 C13 -178.74(15) . .
C21 N3 C15 C16 -178.97(17) . .
Zn1 N3 C15 C16 6.6(2) . .
C21 N3 C15 C20 -0.67(16) . .
Zn1 N3 C15 C20 -175.10(10) . .
C20 C15 C16 C17 0.6(3) . .
N3 C15 C16 C17 178.70(17) . .
C15 C16 C17 C18 -0.9(3) . .
C16 C17 C18 C19 1.2(3) . .
C17 C18 C19 C20 -1.1(3) . .
C21 N4 C20 C15 -1.55(16) . .
C22 N4 C20 C15 172.72(14) . .
C21 N4 C20 C19 178.93(17) . .
C22 N4 C20 C19 -6.8(3) . .
C16 C15 C20 N4 179.84(15) . .
N3 C15 C20 N4 1.37(16) . .
C16 C15 C20 C19 -0.6(2) . .
N3 C15 C20 C19 -179.06(14) . .
C18 C19 C20 N4 -179.77(17) . .
C18 C19 C20 C15 0.8(2) . .
C15 N3 C21 N4 -0.30(17) . .
Zn1 N3 C21 N4 173.42(10) . .
C20 N4 C21 N3 1.17(17) . .
C22 N4 C21 N3 -173.20(13) . .
C21 N4 C22 C23 98.21(18) . .
C20 N4 C22 C23 -75.08(19) . .
N4 C22 C23 C24 -74.59(18) . .
N4 C22 C23 C28 107.02(17) . .
C28 C23 C24 C25 -1.4(2) . .
C22 C23 C24 C25 -179.83(15) . .
C23 C24 C25 C26 0.3(3) . .
C24 C25 C26 C27 0.7(3) . .
C24 C25 C26 C36 179.09(15) . 1_565
C25 C26 C27 C28 -0.6(2) . .
C36 C26 C27 C28 -179.08(15) 1_565 .
C24 C23 C28 C27 1.4(2) . .
C22 C23 C28 C27 179.85(15) . .
C26 C27 C28 C23 -0.4(3) . .
C35 N5 C29 C34 -1.75(16) . .
Zn1 N5 C29 C34 -177.72(9) . .
C35 N5 C29 C30 179.58(16) . .
Zn1 N5 C29 C30 3.6(2) . .
C34 C29 C30 C31 -0.9(2) . .
N5 C29 C30 C31 177.62(16) . .
C29 C30 C31 C32 0.4(3) . .
C30 C31 C32 C33 1.0(3) . .
C31 C32 C33 C34 -1.8(3) . .
C30 C29 C34 C33 0.0(2) . .
N5 C29 C34 C33 -178.81(14) . .
C30 C29 C34 N6 -179.54(14) . .
N5 C29 C34 N6 1.66(15) . .
C32 C33 C34 C29 1.3(2) . .
C32 C33 C34 N6 -179.26(16) . .
C35 N6 C34 C29 -0.96(15) . .
C36 N6 C34 C29 176.06(13) . .
C35 N6 C34 C33 179.56(16) . .
C36 N6 C34 C33 -3.4(2) . .
C29 N5 C35 N6 1.15(16) . .
Zn1 N5 C35 N6 176.75(9) . .
C34 N6 C35 N5 -0.14(16) . .
C36 N6 C35 N5 -177.16(13) . .
C35 N6 C36 C26 98.01(17) . 1_545
C34 N6 C36 C26 -78.46(18) . 1_545
C43 N7 C37 C38 -178.52(18) . .
Zn1 N7 C37 C38 -5.3(2) . .
C43 N7 C37 C42 1.13(16) . .
Zn1 N7 C37 C42 174.36(10) . .
N7 C37 C38 C39 -179.36(18) . .
C42 C37 C38 C39 1.0(3) . .
C37 C38 C39 C40 -0.2(3) . .
C38 C39 C40 C41 0.1(4) . .
C39 C40 C41 C42 -1.0(3) . .
C40 C41 C42 N8 -179.26(17) . .
C40 C41 C42 C37 1.9(2) . .
C43 N8 C42 C41 -178.86(17) . .
C44 N8 C42 C41 5.7(3) . .
C43 N8 C42 C37 0.15(16) . .
C44 N8 C42 C37 -175.30(14) . .
C38 C37 C42 C41 -1.9(2) . .
N7 C37 C42 C41 178.36(14) . .
C38 C37 C42 N8 178.90(15) . .
N7 C37 C42 N8 -0.79(16) . .
C37 N7 C43 N8 -1.08(17) . .
Zn1 N7 C43 N8 -173.66(10) . .
C42 N8 C43 N7 0.59(17) . .
C44 N8 C43 N7 175.95(14) . .
C43 N8 C44 C12 -98.59(17) . 1_455
C42 N8 C44 C12 75.93(19) . 1_455
C45 N9 C47 O9 179.8(3) . .
C46 N9 C47 O9 -7.5(4) . .
C49 N10 C50 O10 175.3(5) . .
C48 N10 C50 O10 -0.9(7) . .
C52 N11 C53 O11 174.2(4) . .
C51 N11 C53 O11 6.3(5) . .
C55 N12 C56 O14 14.2(7) . .
C54 N12 C56 O14 -173.1(4) . .
