#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:33:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180085 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/31/7053196.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_7053196
loop_
_publ_author_name
'Marets, N.'
'Bulach, V.'
'Hosseini, M. W.'
_publ_section_title
;
 Molecular tectonics: chiral 1- and 2-D zinc coordination networks based
 on chiral porphyrins bearing pyridyl and ethynylpyridyl appended units
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3549
_journal_paper_doi               10.1039/c3nj00591g
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C57 H45 Cl9 N6 O2 Zn'
_chemical_formula_weight         1230.41
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 96.192(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7983(11)
_cell_length_b                   19.3351(19)
_cell_length_c                   13.5576(13)
_cell_measurement_reflns_used    5907
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.35
_cell_measurement_theta_min      2.52
_cell_volume                     2814.1(5)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29124
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.9644
_exptl_absorpt_correction_T_min  0.8985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.029
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         14889
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.0951
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1935P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2630
_refine_ls_wR_factor_ref         0.3080
_reflns_number_gt                8668
_reflns_number_total             14889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00591g.txt
_cod_data_source_block           compound((S,S)-2-Zn
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7053196
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+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
Zn1 Zn 0.25189(8) 0.32607(6) 0.75085(6) 0.02479(18) Uani 1 1 d .
N1 N 0.4135(6) 0.3837(3) 0.7539(4) 0.0229(13) Uani 1 1 d .
N2 N 0.2060(6) 0.3736(3) 0.8765(4) 0.0262(13) Uani 1 1 d .
N3 N 0.0905(6) 0.2690(3) 0.7457(4) 0.0260(14) Uani 1 1 d .
N4 N 0.3026(6) 0.2749(3) 0.6260(4) 0.0236(9) Uani 1 1 d .
C1 C 0.5011(7) 0.3808(4) 0.6872(5) 0.0264(16) Uani 1 1 d .
C2 C 0.5912(8) 0.4364(4) 0.7107(6) 0.0310(17) Uani 1 1 d .
H2 H 0.6606 0.4470 0.6759 0.037 Uiso 1 1 calc R
C3 C 0.5573(7) 0.4702(4) 0.7916(6) 0.0303(16) Uani 1 1 d .
H3 H 0.5994 0.5084 0.8241 0.036 Uiso 1 1 calc R
C4 C 0.4459(8) 0.4377(4) 0.8190(6) 0.0258(17) Uani 1 1 d .
C5 C 0.3789(7) 0.4580(4) 0.9001(5) 0.0282(17) Uani 1 1 d .
C6 C 0.2693(7) 0.4281(4) 0.9261(6) 0.0266(16) Uani 1 1 d .
C7 C 0.2020(9) 0.4518(5) 1.0085(6) 0.042(2) Uani 1 1 d .
H7 H 0.2254 0.4880 1.0541 0.050 Uiso 1 1 calc R
C8 C 0.1022(9) 0.4121(5) 1.0057(7) 0.043(2) Uani 1 1 d .
H8 H 0.0417 0.4145 1.0516 0.051 Uiso 1 1 calc R
C9 C 0.0981(8) 0.3653(4) 0.9243(6) 0.0318(17) Uani 1 1 d .
C10 C 0.0025(6) 0.3171(4) 0.8936(5) 0.0283(17) Uani 1 1 d .
C11 C 0.0048(7) 0.2695(3) 0.8117(5) 0.0259(17) Uani 1 1 d .
C12 C -0.0862(8) 0.2143(4) 0.7916(6) 0.038(2) Uani 1 1 d .
H12 H -0.1572 0.2053 0.8252 0.045 Uiso 1 1 calc R
C13 C -0.0477(9) 0.1790(4) 0.7148(6) 0.042(2) Uani 1 1 d .
H13 H -0.0849 0.1385 0.6850 0.051 Uiso 1 1 calc R
C14 C 0.0612(8) 0.2144(4) 0.6862(6) 0.0284(17) Uani 1 1 d .
C15 C 0.1270(8) 0.1924(4) 0.6087(6) 0.035(2) Uani 1 1 d .
C16 C 0.2391(7) 0.2205(4) 0.5809(6) 0.0294(17) Uani 1 1 d .
C17 C 0.3053(8) 0.1970(4) 0.5020(6) 0.038(2) Uani 1 1 d .
H17 H 0.2802 0.1605 0.4574 0.046 Uiso 1 1 calc R
C18 C 0.4129(8) 0.2364(4) 0.5010(6) 0.0306(17) Uani 1 1 d .
H18 H 0.4764 0.2321 0.4581 0.037 Uiso 1 1 calc R
C19 C 0.4052(7) 0.2865(3) 0.5818(5) 0.0236(9) Uani 1 1 d .
C20 C 0.4979(7) 0.3350(4) 0.6099(5) 0.0258(15) Uani 1 1 d .
C21 C 0.4298(8) 0.5140(4) 0.9558(6) 0.0266(16) Uani 1 1 d .
C22 C 0.4771(8) 0.5620(4) 1.0031(7) 0.0338(18) Uani 1 1 d .
C23 C 0.5314(7) 0.6214(4) 1.0556(5) 0.0256(16) Uani 1 1 d .
C24 C 0.6485(9) 0.6465(5) 1.0368(7) 0.050(2) Uani 1 1 d .
H24 H 0.6929 0.6234 0.9898 0.060 Uiso 1 1 calc R
C25 C 0.6986(9) 0.7021(5) 1.0836(7) 0.040(2) Uani 1 1 d .
H25 H 0.7764 0.7184 1.0663 0.048 Uiso 1 1 calc R
N5 N 0.3558(6) 0.2367(3) 0.8451(5) 0.0287(14) Uani 1 1 d .
C26 C 0.4662(7) 0.2111(3) 0.8240(6) 0.0281(16) Uani 1 1 d .
H26 H 0.5040 0.2330 0.7722 0.034 Uiso 1 1 calc R
C27 C 0.4697(7) 0.6551(3) 1.1286(5) 0.0284(15) Uani 1 1 d .
H27 H 0.3900 0.6408 1.1445 0.034 Uiso 1 1 calc R
C28 C -0.1083(7) 0.3139(4) 0.9500(5) 0.0325(19) Uani 1 1 d .
C29 C -0.1029(8) 0.2913(5) 1.0451(6) 0.043(2) Uani 1 1 d .
H29 H -0.0247 0.2792 1.0797 0.052 Uiso 1 1 calc R
C30 C -0.2101(11) 0.2856(6) 1.0924(8) 0.065(3) Uani 1 1 d .
H30 H -0.2031 0.2733 1.1606 0.078 Uiso 1 1 calc R
C31 C -0.3248(8) 0.2972(5) 1.0437(7) 0.047(2) Uani 1 1 d .
C32 C -0.3325(7) 0.3223(4) 0.9520(7) 0.0404(17) Uani 1 1 d .
H32 H -0.4117 0.3348 0.9195 0.049 Uiso 1 1 calc R
C33 C -0.2249(7) 0.3310(5) 0.9014(5) 0.0328(15) Uani 1 1 d .
H33 H -0.2321 0.3482 0.8354 0.039 Uiso 1 1 calc R
O1 O -0.4356(9) 0.2863(6) 1.0836(7) 0.0975(18) Uani 1 1 d .
C34 C -0.4448(14) 0.2741(8) 1.1793(10) 0.0975(18) Uani 1 1 d D
H34 H -0.3777 0.2981 1.2231 0.117 Uiso 1 1 calc R
C35 C -0.4276(14) 0.1917(8) 1.1824(10) 0.0975(18) Uani 1 1 d D
H35A H -0.5040 0.1700 1.1492 0.117 Uiso 1 1 calc R
H35B H -0.3578 0.1792 1.1442 0.117 Uiso 1 1 calc R
C36 C -0.4019(14) 0.1618(9) 1.2869(10) 0.0975(18) Uani 1 1 d .
H36A H -0.3158 0.1449 1.2973 0.146 Uiso 1 1 calc R
H36B H -0.4592 0.1234 1.2948 0.146 Uiso 1 1 calc R
H36C H -0.4140 0.1978 1.3358 0.146 Uiso 1 1 calc R
C37 C -0.5654(14) 0.2862(10) 1.2109(10) 0.0975(18) Uani 1 1 d .
H37A H -0.6291 0.2641 1.1643 0.146 Uiso 1 1 calc R
H37B H -0.5812 0.3361 1.2127 0.146 Uiso 1 1 calc R
H37C H -0.5685 0.2666 1.2773 0.146 Uiso 1 1 calc R
C38 C -0.0768(9) 0.6310(5) 0.4471(7) 0.042(2) Uani 1 1 d .
C39 C -0.0363(9) 0.5830(4) 0.4933(6) 0.040(2) Uani 1 1 d .
C40 C 0.0229(9) 0.5261(4) 0.5471(6) 0.036(2) Uani 1 1 d .
C41 C -0.0400(9) 0.4776(5) 0.5928(7) 0.049(2) Uani 1 1 d .
H41 H -0.1283 0.4794 0.5887 0.059 Uiso 1 1 calc R
C42 C 0.0250(8) 0.4246(4) 0.6465(6) 0.0381(19) Uani 1 1 d .
H42 H -0.0217 0.3913 0.6785 0.046 Uiso 1 1 calc R
N6 N 0.1475(6) 0.4182(3) 0.6551(4) 0.0281(14) Uani 1 1 d .
C43 C 0.2086(10) 0.4640(5) 0.6104(7) 0.048(2) Uani 1 1 d .
H43 H 0.2969 0.4608 0.6159 0.058 Uiso 1 1 calc R
C44 C 0.1492(9) 0.5192(5) 0.5530(9) 0.061(3) Uani 1 1 d .
H44 H 0.1973 0.5508 0.5193 0.073 Uiso 1 1 calc R
C45 C 0.6070(7) 0.3388(4) 0.5469(5) 0.0303(18) Uani 1 1 d .
C46 C 0.7193(8) 0.3100(5) 0.5799(6) 0.047(2) Uani 1 1 d .
H46 H 0.7304 0.2894 0.6439 0.056 Uiso 1 1 calc R
C47 C 0.8210(9) 0.3101(5) 0.5200(7) 0.054(3) Uani 1 1 d .
H47 H 0.8982 0.2887 0.5426 0.065 Uiso 1 1 calc R
C48 C 0.8038(9) 0.3410(6) 0.4320(6) 0.050(2) Uani 1 1 d .
C49 C 0.6929(9) 0.3720(5) 0.3955(6) 0.042(2) Uani 1 1 d .
H49 H 0.6850 0.3945 0.3329 0.051 Uiso 1 1 calc R
C50 C 0.5920(10) 0.3696(5) 0.4527(7) 0.051(2) Uani 1 1 d .
H50 H 0.5139 0.3887 0.4277 0.061 Uiso 1 1 calc R
O2 O 0.8989(9) 0.3468(6) 0.3657(6) 0.0924(17) Uani 1 1 d .
C51 C 1.0105(13) 0.2921(9) 0.3771(10) 0.0924(17) Uani 1 1 d .
H51 H 1.0419 0.2915 0.4492 0.111 Uiso 1 1 calc R
C52 C 1.1068(12) 0.3152(9) 0.3292(9) 0.0924(17) Uani 1 1 d D
H52A H 1.0714 0.3279 0.2612 0.111 Uiso 1 1 calc R
H52B H 1.1623 0.2751 0.3226 0.111 Uiso 1 1 calc R
C53 C 1.1886(13) 0.3744(8) 0.3678(9) 0.0924(17) Uani 1 1 d D
H53A H 1.1387 0.4167 0.3679 0.139 Uiso 1 1 calc R
H53B H 1.2553 0.3809 0.3249 0.139 Uiso 1 1 calc R
H53C H 1.2252 0.3641 0.4355 0.139 Uiso 1 1 calc R
C54 C 0.9606(13) 0.2206(9) 0.3534(10) 0.0924(17) Uani 1 1 d .
H54A H 1.0123 0.1865 0.3922 0.139 Uiso 1 1 calc R
H54B H 0.9622 0.2114 0.2825 0.139 Uiso 1 1 calc R
H54C H 0.8747 0.2175 0.3702 0.139 Uiso 1 1 calc R
C55 C 0.9787(15) 0.5709(8) 0.8748(10) 0.087(4) Uani 1 1 d .
H55 H 0.9730 0.5217 0.8967 0.105 Uiso 1 1 calc R
Cl1 Cl 0.8436(5) 0.5895(4) 0.8034(4) 0.150(2) Uani 1 1 d .
Cl2 Cl 1.0035(6) 0.6216(3) 0.9825(4) 0.1250(17) Uani 1 1 d .
Cl3 Cl 1.1109(4) 0.5773(2) 0.8114(3) 0.0999(11) Uani 1 1 d .
C56 C 0.4634(10) 0.5760(5) 0.3893(8) 0.058(3) Uani 1 1 d .
H56 H 0.5409 0.5990 0.3717 0.069 Uiso 1 1 calc R
Cl4 Cl 0.3464(3) 0.63912(16) 0.3854(3) 0.0864(10) Uani 1 1 d .
Cl5 Cl 0.4958(3) 0.54081(14) 0.5052(2) 0.0679(7) Uani 1 1 d .
Cl6 Cl 0.4231(5) 0.51215(18) 0.3004(3) 0.1140(15) Uani 1 1 d .
C57 C 0.836(2) 0.5103(13) 0.1935(17) 0.1554(14) Uani 1 1 d .
H57 H 0.8193 0.4648 0.2246 0.187 Uiso 1 1 calc R
Cl7 Cl 0.7393(5) 0.5481(4) 0.2622(5) 0.1554(14) Uani 1 1 d .
Cl8 Cl 0.9867(6) 0.4986(3) 0.2208(5) 0.1554(14) Uani 1 1 d .
Cl9 Cl 0.7753(6) 0.4772(3) 0.0747(5) 0.1554(14) Uani 1 1 d .
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
N2 Zn1 N3 89.4(2) . .
N2 Zn1 N1 91.2(2) . .
N3 Zn1 N1 179.2(3) . .
N2 Zn1 N4 177.9(3) . .
N3 Zn1 N4 90.8(2) . .
N1 Zn1 N4 88.7(2) . .
N2 Zn1 N5 91.3(2) . .
N3 Zn1 N5 88.7(2) . .
N1 Zn1 N5 91.9(2) . .
N4 Zn1 N5 86.6(2) . .
N2 Zn1 N6 88.6(2) . .
N3 Zn1 N6 91.9(2) . .
N1 Zn1 N6 87.6(2) . .
N4 Zn1 N6 93.5(2) . .
N5 Zn1 N6 179.4(3) . .
C1 N1 C4 107.7(6) . .
C1 N1 Zn1 127.1(4) . .
C4 N1 Zn1 124.9(5) . .
C6 N2 C9 104.6(6) . .
C6 N2 Zn1 126.4(6) . .
C9 N2 Zn1 128.5(4) . .
C14 N3 C11 105.5(6) . .
C14 N3 Zn1 125.8(6) . .
C11 N3 Zn1 127.6(5) . .
C19 N4 C16 109.3(6) . .
C19 N4 Zn1 126.0(4) . .
C16 N4 Zn1 124.5(5) . .
C20 C1 N1 124.5(6) . .
C20 C1 C2 127.1(7) . .
N1 C1 C2 108.3(6) . .
C3 C2 C1 107.4(7) . .
C3 C2 H2 126.3 . .
C1 C2 H2 126.3 . .
C2 C3 C4 107.7(7) . .
C2 C3 H3 126.2 . .
C4 C3 H3 126.2 . .
N1 C4 C5 125.4(7) . .
N1 C4 C3 108.9(7) . .
C5 C4 C3 125.7(7) . .
C6 C5 C21 118.7(7) . .
C6 C5 C4 126.3(7) . .
C21 C5 C4 115.1(7) . .
N2 C6 C5 125.3(7) . .
N2 C6 C7 110.3(7) . .
C5 C6 C7 124.4(7) . .
C8 C7 C6 105.4(7) . .
C8 C7 H7 127.3 . .
C6 C7 H7 127.3 . .
C7 C8 C9 110.4(8) . .
C7 C8 H8 124.8 . .
C9 C8 H8 124.8 . .
N2 C9 C10 123.6(7) . .
N2 C9 C8 109.2(7) . .
C10 C9 C8 127.2(8) . .
C9 C10 C11 124.9(7) . .
C9 C10 C28 118.5(7) . .
C11 C10 C28 116.7(6) . .
N3 C11 C10 125.5(6) . .
N3 C11 C12 111.5(6) . .
C10 C11 C12 123.0(8) . .
C13 C12 C11 105.0(8) . .
C13 C12 H12 127.5 . .
C11 C12 H12 127.5 . .
C12 C13 C14 107.1(7) . .
C12 C13 H13 126.5 . .
C14 C13 H13 126.5 . .
N3 C14 C15 125.7(7) . .
N3 C14 C13 110.8(7) . .
C15 C14 C13 123.4(7) . .
C14 C15 C16 127.1(7) . .
C14 C15 C38 116.2(8) . 2_546
C16 C15 C38 116.7(8) . 2_546
N4 C16 C15 125.5(8) . .
N4 C16 C17 108.3(7) . .
C15 C16 C17 126.2(7) . .
C18 C17 C16 108.7(7) . .
C18 C17 H17 125.7 . .
C16 C17 H17 125.7 . .
C17 C18 C19 103.9(7) . .
C17 C18 H18 128.1 . .
C19 C18 H18 128.1 . .
N4 C19 C20 126.7(6) . .
N4 C19 C18 109.8(6) . .
C20 C19 C18 123.3(7) . .
C1 C20 C19 127.0(7) . .
C1 C20 C45 116.1(6) . .
C19 C20 C45 117.0(6) . .
C22 C21 C5 178.2(10) . .
C21 C22 C23 177.2(9) . .
C24 C23 C27 118.1(7) . .
C24 C23 C22 120.8(8) . .
C27 C23 C22 121.1(7) . .
C25 C24 C23 121.4(9) . .
C25 C24 H24 119.3 . .
C23 C24 H24 119.3 . .
C24 C25 N5 123.4(9) . 2_657
C24 C25 H25 118.3 . .
N5 C25 H25 118.3 2_657 .
C26 N5 C25 115.4(7) . 2_647
C26 N5 Zn1 122.3(5) . .
C25 N5 Zn1 121.9(5) 2_647 .
N5 C26 C27 126.2(7) . 2_647
N5 C26 H26 116.9 . .
C27 C26 H26 116.9 2_647 .
C26 C27 C23 115.5(7) 2_657 .
C26 C27 H27 122.3 2_657 .
C23 C27 H27 122.3 . .
C29 C28 C33 118.0(8) . .
C29 C28 C10 123.1(7) . .
C33 C28 C10 118.7(6) . .
C28 C29 C30 120.8(8) . .
C28 C29 H29 119.6 . .
C30 C29 H29 119.6 . .
C31 C30 C29 121.7(9) . .
C31 C30 H30 119.2 . .
C29 C30 H30 119.2 . .
C32 C31 C30 118.5(9) . .
C32 C31 O1 117.0(8) . .
C30 C31 O1 124.6(9) . .
C31 C32 C33 121.5(7) . .
C31 C32 H32 119.2 . .
C33 C32 H32 119.2 . .
C28 C33 C32 119.1(7) . .
C28 C33 H33 120.5 . .
C32 C33 H33 120.5 . .
C34 O1 C31 124.5(11) . .
O1 C34 C37 115.3(13) . .
O1 C34 C35 100.4(12) . .
C37 C34 C35 105.1(13) . .
O1 C34 H34 111.7 . .
C37 C34 H34 111.8 . .
C35 C34 H34 111.8 . .
C36 C35 C34 114.1(13) . .
C36 C35 H35A 108.7 . .
C34 C35 H35A 108.7 . .
C36 C35 H35B 108.7 . .
C34 C35 H35B 108.7 . .
H35A C35 H35B 107.6 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C39 C38 C15 178.5(11) . 2_556
C38 C39 C40 175.2(11) . .
C41 C40 C44 117.1(7) . .
C41 C40 C39 123.3(9) . .
C44 C40 C39 119.6(8) . .
C40 C41 C42 119.9(9) . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
N6 C42 C41 123.7(8) . .
N6 C42 H42 118.1 . .
C41 C42 H42 118.1 . .
C43 N6 C42 116.8(7) . .
C43 N6 Zn1 121.7(6) . .
C42 N6 Zn1 121.5(5) . .
N6 C43 C44 122.9(9) . .
N6 C43 H43 118.5 . .
C44 C43 H43 118.5 . .
C40 C44 C43 119.4(8) . .
C40 C44 H44 120.3 . .
C43 C44 H44 120.3 . .
C46 C45 C50 118.8(8) . .
C46 C45 C20 120.6(7) . .
C50 C45 C20 120.6(7) . .
C45 C46 C47 121.5(8) . .
C45 C46 H46 119.3 . .
C47 C46 H46 119.3 . .
C48 C47 C46 117.9(9) . .
C48 C47 H47 121.1 . .
C46 C47 H47 121.1 . .
C47 C48 C49 123.2(9) . .
C47 C48 O2 123.7(10) . .
C49 C48 O2 113.1(8) . .
C48 C49 C50 118.8(8) . .
C48 C49 H49 120.6 . .
C50 C49 H49 120.6 . .
C45 C50 C49 119.8(9) . .
C45 C50 H50 120.1 . .
C49 C50 H50 120.1 . .
C48 O2 C51 118.0(9) . .
C52 C51 C54 118.4(14) . .
C52 C51 O2 110.1(13) . .
C54 C51 O2 109.7(11) . .
C52 C51 H51 105.9 . .
C54 C51 H51 105.9 . .
O2 C51 H51 105.9 . .
C51 C52 C53 122.4(13) . .
C51 C52 H52A 106.7 . .
C53 C52 H52A 106.7 . .
C51 C52 H52B 106.7 . .
C53 C52 H52B 106.7 . .
H52A C52 H52B 106.6 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C51 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C51 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
Cl1 C55 Cl3 113.6(8) . .
Cl1 C55 Cl2 113.6(8) . .
Cl3 C55 Cl2 108.1(9) . .
Cl1 C55 H55 107.0 . .
Cl3 C55 H55 107.0 . .
Cl2 C55 H55 107.0 . .
Cl5 C56 Cl6 111.3(6) . .
Cl5 C56 Cl4 112.3(6) . .
Cl6 C56 Cl4 110.3(6) . .
Cl5 C56 H56 107.6 . .
Cl6 C56 H56 107.6 . .
Cl4 C56 H56 107.6 . .
Cl8 C57 Cl7 127.3(13) . .
Cl8 C57 Cl9 114.1(12) . .
Cl7 C57 Cl9 118.6(13) . .
Cl8 C57 H57 90.0 . .
Cl7 C57 H57 90.0 . .
Cl9 C57 H57 90.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 2.042(6) .
Zn1 N3 2.057(6) .
Zn1 N1 2.067(6) .
Zn1 N4 2.084(6) .
Zn1 N5 2.359(6) .
Zn1 N6 2.411(6) .
N1 C1 1.378(10) .
N1 C4 1.388(9) .
N2 C6 1.389(9) .
N2 C9 1.402(11) .
N3 C14 1.346(9) .
N3 C11 1.355(10) .
N4 C19 1.335(10) .
N4 C16 1.364(9) .
C1 C20 1.370(10) .
C1 C2 1.462(10) .
C2 C3 1.360(11) .
C2 H2 0.9500 .
C3 C4 1.441(11) .
C3 H3 0.9500 .
C4 C5 1.434(12) .
C5 C6 1.396(11) .
C5 C21 1.398(10) .
C6 C7 1.471(12) .
C7 C8 1.319(13) .
C7 H7 0.9500 .
C8 C9 1.424(12) .
C8 H8 0.9500 .
C9 C10 1.420(10) .
C10 C11 1.445(10) .
C10 C28 1.490(11) .
C11 C12 1.455(10) .
C12 C13 1.348(13) .
C12 H12 0.9500 .
C13 C14 1.449(12) .
C13 H13 0.9500 .
C14 C15 1.396(13) .
C15 C16 1.414(12) .
C15 C38 1.481(11) 2_546
C16 C17 1.424(12) .
C17 C18 1.390(11) .
C17 H17 0.9500 .
C18 C19 1.472(9) .
C18 H18 0.9500 .
C19 C20 1.393(10) .
C20 C45 1.529(11) .
C21 C22 1.210(11) .
C22 C23 1.442(11) .
C23 C24 1.404(12) .
C23 C27 1.410(11) .
C24 C25 1.333(12) .
C24 H24 0.9500 .
C25 N5 1.361(11) 2_657
C25 H25 0.9500 .
N5 C26 1.349(10) .
N5 C25 1.361(11) 2_647
C26 C27 1.403(9) 2_647
C26 H26 0.9500 .
C27 C26 1.403(9) 2_657
C27 H27 0.9500 .
C28 C29 1.356(11) .
C28 C33 1.396(10) .
C29 C30 1.387(15) .
C29 H29 0.9500 .
C30 C31 1.359(14) .
C30 H30 0.9500 .
C31 C32 1.329(13) .
C31 O1 1.381(13) .
C32 C33 1.422(11) .
C32 H32 0.9500 .
C33 H33 0.9500 .
O1 C34 1.333(16) .
C34 C37 1.43(2) .
C34 C35 1.604(16) .
C34 H34 1.0000 .
C35 C36 1.53(2) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.177(11) .
C38 C15 1.481(11) 2_556
C39 C40 1.431(10) .
C40 C41 1.347(13) .
C40 C44 1.363(13) .
C41 C42 1.402(11) .
C41 H41 0.9500 .
C42 N6 1.321(10) .
C42 H42 0.9500 .
N6 C43 1.294(11) .
C43 C44 1.433(11) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C46 1.365(12) .
C45 C50 1.402(12) .
C46 C47 1.434(14) .
C46 H46 0.9500 .
C47 C48 1.330(13) .
C47 H47 0.9500 .
C48 C49 1.383(14) .
C48 O2 1.439(13) .
C49 C50 1.404(14) .
C49 H49 0.9500 .
C50 H50 0.9500 .
O2 C51 1.599(19) .
C51 C52 1.359(18) .
C51 C54 1.50(2) .
C51 H51 1.0000 .
C52 C53 1.505(15) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 Cl1 1.700(17) .
C55 Cl3 1.748(16) .
C55 Cl2 1.754(14) .
C55 H55 1.0000 .
C56 Cl5 1.714(11) .
C56 Cl6 1.747(11) .
C56 Cl4 1.753(10) .
C56 H56 1.0000 .
C57 Cl8 1.65(2) .
C57 Cl7 1.64(2) .
C57 Cl9 1.79(2) .
C57 H57 1.0000 .
