#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:34:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180343 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/12/7201248.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_7201248
loop_
_publ_author_name
'Koner, Rajesh'
'Goldberg, Israel'
_publ_section_title
;
 Crystal engineering of molecular networks. Hydrogen bonding driven
 two-dimensional assemblies of tetrapyridylporphyrin with benzene tri-
 and tetra-carboxylic acids
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1217
_journal_paper_doi               10.1039/b906538p
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C42 H30 N8 O Zn, C10 H6 O8, 3(C6 H4 Cl2)'
_chemical_formula_sum            'C70 H48 Cl6 N8 O9 Zn'
_chemical_formula_weight         1423.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 114.0951(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4960(2)
_cell_length_b                   20.2741(4)
_cell_length_c                   18.6398(3)
_cell_measurement_reflns_used    14151
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      1.41
_cell_volume                     6380.71(18)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.8 deg. ω 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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53707
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.7910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         15147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1038P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1797
_reflns_number_gt                10060
_reflns_number_total             15147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906538p.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7201248
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Zn Zn 0.39368(2) 0.112414(16) 0.219628(18) 0.01908(11) Uani 1 1 d . . .
C1 C 0.35821(19) -0.02823(15) 0.25861(17) 0.0240(6) Uani 1 1 d . . .
C2 C 0.3488(2) -0.09517(15) 0.22970(18) 0.0293(7) Uani 1 1 d . . .
H2 H 0.3421 -0.1333 0.2560 0.035 Uiso 1 1 calc R . .
C3 C 0.3513(2) -0.09344(15) 0.15855(17) 0.0273(7) Uani 1 1 d . . .
H3 H 0.3467 -0.1300 0.1251 0.033 Uiso 1 1 calc R . .
C4 C 0.36254(18) -0.02476(14) 0.14268(17) 0.0213(6) Uani 1 1 d . . .
C5 C 0.36479(19) -0.00165(14) 0.07255(17) 0.0225(6) Uani 1 1 d . . .
C6 C 0.37043(19) 0.06457(14) 0.05447(17) 0.0230(6) Uani 1 1 d . . .
C7 C 0.3711(2) 0.08787(15) -0.01867(18) 0.0287(7) Uani 1 1 d . . .
H7 H 0.3669 0.0614 -0.0623 0.034 Uiso 1 1 calc R . .
C8 C 0.3789(2) 0.15434(15) -0.01338(18) 0.0282(7) Uani 1 1 d . . .
H8 H 0.3806 0.1833 -0.0527 0.034 Uiso 1 1 calc R . .
C9 C 0.38398(19) 0.17283(14) 0.06342(17) 0.0226(6) Uani 1 1 d . . .
C10 C 0.39571(18) 0.23749(14) 0.09335(16) 0.0216(6) Uani 1 1 d . . .
C11 C 0.40200(18) 0.25616(14) 0.16856(17) 0.0219(6) Uani 1 1 d . . .
C12 C 0.41182(19) 0.32304(14) 0.19806(17) 0.0253(7) Uani 1 1 d . . .
H12 H 0.4182 0.3613 0.1718 0.030 Uiso 1 1 calc R . .
C13 C 0.4102(2) 0.32103(15) 0.27011(17) 0.0255(7) Uani 1 1 d . . .
H13 H 0.4155 0.3575 0.3040 0.031 Uiso 1 1 calc R . .
C14 C 0.39885(18) 0.25271(14) 0.28548(17) 0.0219(6) Uani 1 1 d . . .
C15 C 0.39143(19) 0.22964(14) 0.35313(17) 0.0229(6) Uani 1 1 d . . .
C16 C 0.37783(19) 0.16391(15) 0.36863(17) 0.0242(6) Uani 1 1 d . . .
C17 C 0.3681(2) 0.14155(15) 0.43767(18) 0.0275(7) Uani 1 1 d . . .
H17 H 0.3679 0.1684 0.4794 0.033 Uiso 1 1 calc R . .
C18 C 0.3592(2) 0.07533(16) 0.43187(18) 0.0285(7) Uani 1 1 d . . .
H18 H 0.3511 0.0469 0.4684 0.034 Uiso 1 1 calc R . .
C19 C 0.36453(18) 0.05594(15) 0.35904(17) 0.0229(6) Uani 1 1 d . . .
C20 C 0.35834(18) -0.00877(14) 0.33116(17) 0.0221(6) Uani 1 1 d . . .
N21 N 0.36639(15) 0.01312(12) 0.20452(13) 0.0203(5) Uani 1 1 d . . .
N22 N 0.37832(15) 0.11759(11) 0.10363(14) 0.0210(5) Uani 1 1 d . . .
N23 N 0.39412(15) 0.21445(12) 0.22278(13) 0.0212(5) Uani 1 1 d . . .
N24 N 0.37479(15) 0.11136(12) 0.32146(14) 0.0224(5) Uani 1 1 d . . .
C25 C 0.35921(19) -0.05172(14) 0.01227(17) 0.0226(6) Uani 1 1 d . . .
C26 C 0.2936(2) -0.05538(15) -0.05823(18) 0.0291(7) Uani 1 1 d . . .
H26 H 0.2515 -0.0247 -0.0699 0.035 Uiso 1 1 calc R . .
C27 C 0.2896(2) -0.10435(16) -0.11217(18) 0.0312(7) Uani 1 1 d . . .
H27 H 0.2437 -0.1068 -0.1602 0.037 Uiso 1 1 calc R . .
N28 N 0.34699(18) -0.14751(13) -0.09914(16) 0.0318(6) Uani 1 1 d . . .
C29 C 0.4112(2) -0.14377(18) -0.0315(2) 0.0383(8) Uani 1 1 d . . .
H29 H 0.4526 -0.1748 -0.0219 0.046 Uiso 1 1 calc R . .
C30 C 0.4199(2) -0.09701(17) 0.0250(2) 0.0340(8) Uani 1 1 d . . .
H30 H 0.4669 -0.0956 0.0721 0.041 Uiso 1 1 calc R . .
C31 C 0.40386(19) 0.29103(14) 0.04173(16) 0.0226(6) Uani 1 1 d . . .
C32 C 0.34370(19) 0.30615(15) -0.03017(17) 0.0254(7) Uani 1 1 d . . .
H32 H 0.2954 0.2821 -0.0485 0.030 Uiso 1 1 calc R . .
C33 C 0.3540(2) 0.35664(16) -0.07555(18) 0.0286(7) Uani 1 1 d . . .
H33 H 0.3126 0.3663 -0.1251 0.034 Uiso 1 1 calc R . .
N34 N 0.42096(16) 0.39209(12) -0.05126(15) 0.0269(6) Uani 1 1 d . . .
C35 C 0.4798(2) 0.37707(16) 0.01815(19) 0.0313(7) Uani 1 1 d . . .
H35 H 0.5274 0.4019 0.0353 0.038 Uiso 1 1 calc R . .
C36 C 0.4741(2) 0.32710(15) 0.06562(18) 0.0281(7) Uani 1 1 d . . .
H36 H 0.5173 0.3173 0.1140 0.034 Uiso 1 1 calc R . .
C37 C 0.4010(2) 0.27981(14) 0.41530(17) 0.0246(7) Uani 1 1 d . . .
C38 C 0.4726(2) 0.30783(19) 0.4590(2) 0.0373(8) Uani 1 1 d . . .
H38 H 0.5183 0.2943 0.4516 0.045 Uiso 1 1 calc R . .
C39 C 0.4791(2) 0.3563(2) 0.5143(2) 0.0440(9) Uani 1 1 d . . .
H39 H 0.5295 0.3754 0.5435 0.053 Uiso 1 1 calc R . .
N40 N 0.41846(19) 0.37641(14) 0.52775(16) 0.0340(7) Uani 1 1 d . . .
C41 C 0.3484(3) 0.3476(2) 0.4880(2) 0.0485(10) Uani 1 1 d . . .
H41 H 0.3046 0.3608 0.4988 0.058 Uiso 1 1 calc R . .
C42 C 0.3367(2) 0.2993(2) 0.4316(2) 0.0447(9) Uani 1 1 d . . .
H42 H 0.2861 0.2799 0.4045 0.054 Uiso 1 1 calc R . .
C43 C 0.3536(2) -0.06245(15) 0.38415(17) 0.0256(7) Uani 1 1 d . . .
C44 C 0.4178(2) -0.07735(17) 0.45340(19) 0.0344(8) Uani 1 1 d . . .
H44 H 0.4652 -0.0523 0.4692 0.041 Uiso 1 1 calc R . .
C45 C 0.4125(2) -0.12910(18) 0.4995(2) 0.0383(8) Uani 1 1 d . . .
H45 H 0.4568 -0.1384 0.5472 0.046 Uiso 1 1 calc R . .
N46 N 0.34851(19) -0.16620(14) 0.48022(17) 0.0365(7) Uani 1 1 d . . .
C47 C 0.2874(2) -0.15312(19) 0.4136(2) 0.0436(9) Uani 1 1 d . . .
H47 H 0.2416 -0.1800 0.3993 0.052 Uiso 1 1 calc R . .
C48 C 0.2864(2) -0.10200(19) 0.3630(2) 0.0412(9) Uani 1 1 d . . .
H48 H 0.2412 -0.0944 0.3154 0.049 Uiso 1 1 calc R . .
O49 O 0.51836(13) 0.10448(11) 0.27596(13) 0.0305(5) Uani 1 1 d . . .
H49 H 0.5390 0.1443 0.2943 0.037 Uiso 1 1 d R . .
C50 C 0.5663(2) 0.0738(2) 0.2421(3) 0.0492(10) Uani 1 1 d . . .
H50A H 0.5659 0.1013 0.1980 0.059 Uiso 1 1 calc R . .
H50B H 0.5431 0.0304 0.2203 0.059 Uiso 1 1 calc R . .
C51 C 0.6482(4) 0.0642(3) 0.2984(4) 0.0935(19) Uiso 1 1 d . . .
H51A H 0.6764 0.1064 0.3079 0.140 Uiso 1 1 calc R . .
H51B H 0.6742 0.0324 0.2772 0.140 Uiso 1 1 calc R . .
H51C H 0.6487 0.0474 0.3480 0.140 Uiso 1 1 calc R . .
O52 O 0.66231(16) 0.27166(11) 0.44991(13) 0.0358(6) Uani 1 1 d . . .
H52 H 0.6486 0.2359 0.4703 0.054 Uiso 1 1 d R . .
O53 O 0.58420(17) 0.22296(12) 0.33850(15) 0.0465(7) Uani 1 1 d . . .
C54 C 0.62485(19) 0.26872(15) 0.37406(18) 0.0244(6) Uani 1 1 d . . .
C55 C 0.63103(18) 0.33000(14) 0.33176(16) 0.0202(6) Uani 1 1 d . . .
C56 C 0.64962(18) 0.32645(14) 0.26607(16) 0.0215(6) Uani 1 1 d . . .
C57 C 0.6736(2) 0.26227(15) 0.24291(17) 0.0257(7) Uani 1 1 d . . .
O58 O 0.64297(17) 0.25403(13) 0.16717(13) 0.0458(7) Uani 1 1 d . . .
H58 H 0.6531 0.2142 0.1521 0.069 Uiso 1 1 d R . .
O59 O 0.71851(17) 0.22439(12) 0.28996(14) 0.0436(7) Uani 1 1 d . . .
C60 C 0.64718(19) 0.38349(14) 0.22401(17) 0.0235(6) Uani 1 1 d . . .
H60 H 0.6599 0.3813 0.1796 0.028 Uiso 1 1 calc R . .
C61 C 0.62660(19) 0.44363(14) 0.24560(16) 0.0233(6) Uani 1 1 d . . .
C62 C 0.6277(2) 0.50378(15) 0.19803(18) 0.0276(7) Uani 1 1 d . . .
O63 O 0.57000(16) 0.50680(12) 0.13107(14) 0.0437(7) Uani 1 1 d . . .
H63 H 0.5822 0.5440 0.1123 0.066 Uiso 1 1 d R . .
O64 O 0.6824(2) 0.54108(16) 0.22015(17) 0.0777(12) Uani 1 1 d . . .
C65 C 0.60781(18) 0.44748(14) 0.31089(17) 0.0220(6) Uani 1 1 d . . .
C66 C 0.5837(2) 0.51179(15) 0.33356(18) 0.0292(7) Uani 1 1 d . . .
O67 O 0.58861(19) 0.51247(12) 0.40424(14) 0.0508(8) Uani 1 1 d . . .
H67 H 0.5790 0.5530 0.4180 0.076 Uiso 1 1 d R . .
O68A O 0.5843(3) 0.5617(2) 0.2985(3) 0.0311(11) Uiso 0.50 1 d P . .
O68B O 0.5429(4) 0.5532(3) 0.2843(3) 0.0402(12) Uiso 0.50 1 d P . .
C69 C 0.61187(18) 0.39066(14) 0.35404(17) 0.0219(6) Uani 1 1 d . . .
H69 H 0.6013 0.3933 0.3997 0.026 Uiso 1 1 calc R . .
Cl70 Cl 0.45208(6) 0.09038(5) 0.66738(7) 0.0518(3) Uani 1 1 d . B .
Cl71 Cl 0.36507(7) 0.10578(6) 0.78010(6) 0.0567(3) Uani 1 1 d . . .
C72 C 0.4395(2) 0.16678(19) 0.7016(2) 0.0397(8) Uani 1 1 d . . .
C73 C 0.4010(2) 0.1735(2) 0.7507(2) 0.0426(9) Uani 1 1 d . B .
C74 C 0.3867(3) 0.2360(2) 0.7737(2) 0.0495(10) Uani 1 1 d . . .
H74 H 0.3594 0.2402 0.8070 0.059 Uiso 1 1 calc R B .
C75 C 0.4119(3) 0.2909(2) 0.7485(2) 0.0537(11) Uani 1 1 d . B .
H75 H 0.4010 0.3334 0.7631 0.064 Uiso 1 1 calc R . .
C76 C 0.4532(3) 0.2846(2) 0.7021(2) 0.0533(11) Uani 1 1 d . . .
H76 H 0.4725 0.3230 0.6865 0.064 Uiso 1 1 calc R A 1
C77 C 0.4668(3) 0.2239(2) 0.6780(2) 0.0492(10) Uani 1 1 d . B 1
H77 H 0.4948 0.2204 0.6453 0.059 Uiso 1 1 calc R B 1
Cl78 Cl 0.25752(7) 0.22048(6) 0.56035(6) 0.0547(3) Uani 1 1 d . . .
Cl79 Cl 0.10820(8) 0.23076(6) 0.39891(7) 0.0656(3) Uani 1 1 d . . .
C80 C 0.2028(2) 0.15110(19) 0.5166(2) 0.0386(8) Uani 1 1 d . . .
C81 C 0.1374(2) 0.15512(19) 0.4456(2) 0.0381(8) Uani 1 1 d . . .
C82 C 0.0959(2) 0.0998(2) 0.4116(2) 0.0427(9) Uani 1 1 d . . .
H82 H 0.0508 0.1029 0.3630 0.051 Uiso 1 1 calc R . .
C83 C 0.1194(3) 0.0387(2) 0.4478(3) 0.0518(11) Uani 1 1 d . . .
H83 H 0.0914 -0.0001 0.4235 0.062 Uiso 1 1 calc R . .
C84 C 0.1837(3) 0.0353(2) 0.5191(3) 0.0552(11) Uani 1 1 d . . .
H84 H 0.1988 -0.0061 0.5449 0.066 Uiso 1 1 calc R . .
C85 C 0.2260(2) 0.0907(2) 0.5533(2) 0.0483(10) Uani 1 1 d . . .
H85 H 0.2710 0.0876 0.6019 0.058 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
_geom_angle_publ_flag
N22 Zn N24 163.74(10) . . ?
N22 Zn N21 89.16(9) . . ?
N24 Zn N21 89.52(9) . . ?
N22 Zn N23 88.64(9) . . ?
N24 Zn N23 89.11(9) . . ?
N21 Zn N23 167.31(10) . . ?
N22 Zn O49 100.36(9) . . ?
N24 Zn O49 95.86(10) . . ?
N21 Zn O49 98.61(9) . . ?
N23 Zn O49 94.08(9) . . ?
N21 C1 C20 125.4(3) . . ?
N21 C1 C2 109.5(3) . . ?
C20 C1 C2 125.1(3) . . ?
C3 C2 C1 107.2(3) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 106.9(3) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
N21 C4 C5 126.0(3) . . ?
N21 C4 C3 109.3(2) . . ?
C5 C4 C3 124.7(3) . . ?
C6 C5 C4 125.3(3) . . ?
C6 C5 C25 117.5(3) . . ?
C4 C5 C25 117.2(3) . . ?
N22 C6 C5 125.8(3) . . ?
N22 C6 C7 109.4(3) . . ?
C5 C6 C7 124.8(3) . . ?
C8 C7 C6 107.3(3) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 107.0(3) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N22 C9 C10 125.2(3) . . ?
N22 C9 C8 109.9(2) . . ?
C10 C9 C8 124.9(3) . . ?
C9 C10 C11 125.5(3) . . ?
C9 C10 C31 117.4(2) . . ?
C11 C10 C31 117.1(3) . . ?
N23 C11 C10 125.2(3) . . ?
N23 C11 C12 109.4(2) . . ?
C10 C11 C12 125.2(3) . . ?
C13 C12 C11 107.4(3) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
C12 C13 C14 106.8(3) . . ?
C12 C13 H13 126.6 . . ?
C14 C13 H13 126.6 . . ?
N23 C14 C15 125.4(3) . . ?
N23 C14 C13 109.6(2) . . ?
C15 C14 C13 124.9(3) . . ?
C14 C15 C16 126.2(3) . . ?
C14 C15 C37 116.4(3) . . ?
C16 C15 C37 117.3(3) . . ?
N24 C16 C15 124.7(3) . . ?
N24 C16 C17 110.0(3) . . ?
C15 C16 C17 125.3(3) . . ?
C18 C17 C16 107.2(3) . . ?
C18 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C17 C18 C19 106.9(3) . . ?
C17 C18 H18 126.5 . . ?
C19 C18 H18 126.5 . . ?
N24 C19 C20 125.7(3) . . ?
N24 C19 C18 109.3(3) . . ?
C20 C19 C18 125.0(3) . . ?
C19 C20 C1 126.0(3) . . ?
C19 C20 C43 117.1(3) . . ?
C1 C20 C43 116.9(3) . . ?
C4 N21 C1 107.2(2) . . ?
C4 N21 Zn 126.14(19) . . ?
C1 N21 Zn 126.27(19) . . ?
C9 N22 C6 106.4(2) . . ?
C9 N22 Zn 127.12(19) . . ?
C6 N22 Zn 125.96(19) . . ?
C11 N23 C14 106.8(2) . . ?
C11 N23 Zn 126.61(19) . . ?
C14 N23 Zn 125.88(19) . . ?
C16 N24 C19 106.6(2) . . ?
C16 N24 Zn 127.2(2) . . ?
C19 N24 Zn 125.86(19) . . ?
C26 C25 C30 117.4(3) . . ?
C26 C25 C5 121.3(3) . . ?
C30 C25 C5 121.3(3) . . ?
C25 C26 C27 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
N28 C27 C26 122.5(3) . . ?
N28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C27 N28 C29 118.3(3) . . ?
N28 C29 C30 122.9(3) . . ?
N28 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C29 C30 C25 119.3(3) . . ?
C29 C30 H30 120.4 . . ?
C25 C30 H30 120.4 . . ?
C32 C31 C36 118.0(3) . . ?
C32 C31 C10 122.1(3) . . ?
C36 C31 C10 120.0(3) . . ?
C31 C32 C33 119.8(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
N34 C33 C32 121.8(3) . . ?
N34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 N34 C35 118.5(3) . . ?
N34 C35 C36 122.8(3) . . ?
N34 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
C35 C36 C31 119.1(3) . . ?
C35 C36 H36 120.5 . . ?
C31 C36 H36 120.5 . . ?
C38 C37 C42 117.2(3) . . ?
C38 C37 C15 121.6(3) . . ?
C42 C37 C15 121.2(3) . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
N40 C39 C38 122.7(4) . . ?
N40 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C39 N40 C41 118.0(3) . . ?
N40 C41 C42 122.9(4) . . ?
N40 C41 H41 118.5 . . ?
C42 C41 H41 118.5 . . ?
C41 C42 C37 118.8(4) . . ?
C41 C42 H42 120.6 . . ?
C37 C42 H42 120.6 . . ?
C44 C43 C48 117.7(3) . . ?
C44 C43 C20 121.0(3) . . ?
C48 C43 C20 121.1(3) . . ?
C43 C44 C45 119.5(3) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
N46 C45 C44 123.0(3) . . ?
N46 C45 H45 118.5 . . ?
C44 C45 H45 118.5 . . ?
C47 N46 C45 117.9(3) . . ?
N46 C47 C48 123.7(3) . . ?
N46 C47 H47 118.1 . . ?
C48 C47 H47 118.1 . . ?
C43 C48 C47 118.1(3) . . ?
C43 C48 H48 121.0 . . ?
C47 C48 H48 121.0 . . ?
C50 O49 Zn 124.3(2) . . ?
C50 O49 H49 108.4 . . ?
Zn O49 H49 109.2 . . ?
O49 C50 C51 112.9(4) . . ?
O49 C50 H50A 109.0 . . ?
C51 C50 H50A 109.0 . . ?
O49 C50 H50B 109.0 . . ?
C51 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C54 O52 H52 107.8 . . ?
O53 C54 O52 124.7(3) . . ?
O53 C54 C55 120.8(3) . . ?
O52 C54 C55 114.4(3) . . ?
C69 C55 C56 119.3(3) . . ?
C69 C55 C54 119.5(2) . . ?
C56 C55 C54 121.0(3) . . ?
C60 C56 C55 119.2(3) . . ?
C60 C56 C57 120.5(3) . . ?
C55 C56 C57 120.3(3) . . ?
O59 C57 O58 125.0(3) . . ?
O59 C57 C56 122.8(3) . . ?
O58 C57 C56 112.1(3) . . ?
C57 O58 H58 113.6 . . ?
C61 C60 C56 121.3(3) . . ?
C61 C60 H60 119.4 . . ?
C56 C60 H60 119.4 . . ?
C60 C61 C65 119.8(3) . . ?
C60 C61 C62 117.9(3) . . ?
C65 C61 C62 122.2(3) . . ?
O64 C62 O63 124.2(3) . . ?
O64 C62 C61 121.4(3) . . ?
O63 C62 C61 114.1(3) . . ?
C62 O63 H63 100.3 . . ?
C69 C65 C61 118.9(3) . . ?
C69 C65 C66 120.8(3) . . ?
C61 C65 C66 120.3(3) . . ?
O68A C66 O67 122.3(3) . . ?
O68B C66 O67 121.2(4) . . ?
O68A C66 C65 120.6(3) . . ?
O68B C66 C65 122.8(3) . . ?
O67 C66 C65 113.3(3) . . ?
C66 O67 H67 111.3 . . ?
O68B O68A C66 75.9(7) . . ?
O68A O68B C66 70.0(6) . . ?
C65 C69 C55 121.4(3) . . ?
C65 C69 H69 119.3 . . ?
C55 C69 H69 119.3 . . ?
C73 C72 C77 118.5(4) . . ?
C73 C72 Cl70 121.2(3) . . ?
C77 C72 Cl70 120.3(3) . . ?
C72 C73 C74 120.5(4) . . ?
C72 C73 Cl71 120.6(3) . . ?
C74 C73 Cl71 118.8(3) . . ?
C75 C74 C73 120.0(4) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 119.9(4) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C77 C76 C75 120.9(4) . . ?
C77 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
C76 C77 C72 120.1(4) . . ?
C76 C77 H77 119.9 . . ?
C72 C77 H77 119.9 . . ?
C85 C80 C81 119.9(4) . . ?
C85 C80 Cl78 118.9(3) . . ?
C81 C80 Cl78 121.2(3) . . ?
C82 C81 C80 120.2(4) . . ?
C82 C81 Cl79 119.6(3) . . ?
C80 C81 Cl79 120.2(3) . . ?
C81 C82 C83 120.2(4) . . ?
C81 C82 H82 119.9 . . ?
C83 C82 H82 119.9 . . ?
C84 C83 C82 119.3(4) . . ?
C84 C83 H83 120.4 . . ?
C82 C83 H83 120.4 . . ?
C85 C84 C83 120.8(4) . . ?
C85 C84 H84 119.6 . . ?
C83 C84 H84 119.6 . . ?
C84 C85 C80 119.6(4) . . ?
C84 C85 H85 120.2 . . ?
C80 C85 H85 120.2 . . ?
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
Zn N22 2.065(2) . ?
Zn N24 2.066(2) . ?
Zn N21 2.067(2) . ?
Zn N23 2.069(2) . ?
Zn O49 2.114(2) . ?
C1 N21 1.366(4) . ?
C1 C20 1.408(4) . ?
C1 C2 1.444(4) . ?
C2 C3 1.347(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.456(4) . ?
C3 H3 0.9500 . ?
C4 N21 1.363(4) . ?
C4 C5 1.405(4) . ?
C5 C6 1.399(4) . ?
C5 C25 1.486(4) . ?
C6 N22 1.381(4) . ?
C6 C7 1.448(4) . ?
C7 C8 1.354(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.445(4) . ?
C8 H8 0.9500 . ?
C9 N22 1.375(4) . ?
C9 C10 1.406(4) . ?
C10 C11 1.410(4) . ?
C10 C31 1.498(4) . ?
C11 N23 1.371(4) . ?
C11 C12 1.446(4) . ?
C12 C13 1.356(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.447(4) . ?
C13 H13 0.9500 . ?
C14 N23 1.375(4) . ?
C14 C15 1.403(4) . ?
C15 C16 1.408(4) . ?
C15 C37 1.497(4) . ?
C16 N24 1.368(4) . ?
C16 C17 1.444(4) . ?
C17 C18 1.351(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.455(4) . ?
C18 H18 0.9500 . ?
C19 N24 1.378(4) . ?
C19 C20 1.398(4) . ?
C20 C43 1.496(4) . ?
C25 C26 1.379(4) . ?
C25 C30 1.394(5) . ?
C26 C27 1.393(4) . ?
C26 H26 0.9500 . ?
C27 N28 1.320(4) . ?
C27 H27 0.9500 . ?
N28 C29 1.335(5) . ?
C29 C30 1.376(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.382(4) . ?
C31 C36 1.396(4) . ?
C32 C33 1.390(4) . ?
C32 H32 0.9500 . ?
C33 N34 1.340(4) . ?
C33 H33 0.9500 . ?
N34 C35 1.342(4) . ?
C35 C36 1.377(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.363(5) . ?
C37 C42 1.398(5) . ?
C38 C39 1.394(5) . ?
C38 H38 0.9500 . ?
C39 N40 1.309(5) . ?
C39 H39 0.9500 . ?
N40 C41 1.336(5) . ?
C41 C42 1.388(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.384(5) . ?
C43 C48 1.394(5) . ?
C44 C45 1.385(5) . ?
C44 H44 0.9500 . ?
C45 N46 1.322(5) . ?
C45 H45 0.9500 . ?
N46 C47 1.320(5) . ?
C47 C48 1.396(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
O49 C50 1.425(4) . ?
O49 H49 0.8983 . ?
C50 C51 1.461(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O52 C54 1.297(4) . ?
O52 H52 0.9008 . ?
O53 C54 1.208(4) . ?
C54 C55 1.501(4) . ?
C55 C69 1.390(4) . ?
C55 C56 1.402(4) . ?
C56 C60 1.387(4) . ?
C56 C57 1.494(4) . ?
C57 O59 1.206(4) . ?
C57 O58 1.300(4) . ?
O58 H58 0.8996 . ?
C60 C61 1.385(4) . ?
C60 H60 0.9500 . ?
C61 C65 1.398(4) . ?
C61 C62 1.513(4) . ?
C62 O64 1.194(4) . ?
C62 O63 1.270(4) . ?
O63 H63 0.8986 . ?
C65 C69 1.389(4) . ?
C65 C66 1.494(4) . ?
C66 O68A 1.207(6) . ?
C66 O68B 1.246(6) . ?
C66 O67 1.283(4) . ?
O67 H67 0.8987 . ?
O68A O68B 0.721(6) . ?
C69 H69 0.9500 . ?
Cl70 C72 1.727(4) . ?
Cl71 C73 1.710(4) . ?
C72 C73 1.376(5) . ?
C72 C77 1.403(6) . ?
C73 C74 1.398(6) . ?
C74 C75 1.362(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.373(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.369(6) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
Cl78 C80 1.730(4) . ?
Cl79 C81 1.737(4) . ?
C80 C85 1.383(5) . ?
C80 C81 1.384(5) . ?
C81 C82 1.361(5) . ?
C82 C83 1.391(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.376(6) . ?
C83 H83 0.9500 . ?
C84 C85 1.369(6) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
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
O49 H49 O53 0.90 1.83 2.730(3) 176 .
O52 H52 N46 0.90 1.68 2.554(3) 163 3_656
O58 H58 N28 0.90 1.67 2.549(3) 164 3_655
O63 H63 N34 0.90 1.71 2.578(3) 162 3_665
O67 H67 N40 0.90 1.74 2.614(4) 163 3_666
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 373 119 ' '
2 0.031 0.479 0.583 7 1 ' '
3 0.500 0.500 0.500 373 119 ' '
4 0.469 0.979 0.917 7 1 ' '
5 0.531 0.021 0.083 7 1 ' '
6 0.969 0.521 0.417 7 1 ' '
