#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:02:38 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179610 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/74/4507407.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_4507407
loop_
_publ_author_name
'Lipstman, Sophia'
'Goldberg, Israel'
_publ_section_title
;
 Supramolecular Crystal Chemistry with Porphyrin Tinkertoys.
 Hydrogen-Bonding and Coordination Networks with the “Chair”
 and “Table” Conformers of Tetra(3-carboxyphenyl)porphyrin
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              942
_journal_paper_doi               10.1021/cg301728r
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C68 H44 N8 O8 Zn3'
_chemical_formula_sum            'C68 H44 N8 O8 Zn3'
_chemical_formula_weight         1297.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.3139(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.5453(5)
_cell_length_b                   15.8928(3)
_cell_length_c                   30.3631(5)
_cell_measurement_reflns_used    15897
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1.95
_cell_volume                     15884.1(5)
_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    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.5 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  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            46477
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.8332
_exptl_absorpt_correction_T_min  0.7976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5296
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.980
_refine_diff_density_min         -2.123
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         14012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0927P)²+7.7245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.1872
_reflns_number_gt                9597
_reflns_number_total             13930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301728r_si_001.cif
_cod_data_source_block           5
_cod_original_cell_volume        15884.1(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4507407
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn -0.062510(15) 0.45807(3) 0.31846(2) 0.02257(15) Uani 1 1 d .
C1 C 0.01527(13) 0.4216(3) 0.3335(2) 0.0264(10) Uani 1 1 d .
C2 C 0.03836(15) 0.3524(3) 0.3357(2) 0.0380(13) Uani 1 1 d .
H2 H 0.0648 0.3558 0.3468 0.046 Uiso 1 1 calc R
C3 C 0.01573(14) 0.2828(3) 0.3194(2) 0.0365(12) Uani 1 1 d .
H3 H 0.0227 0.2279 0.3158 0.044 Uiso 1 1 calc R
C4 C -0.02167(14) 0.3075(3) 0.3081(2) 0.0316(11) Uani 1 1 d .
C5 C -0.05342(14) 0.2516(3) 0.2898(2) 0.0279(11) Uani 1 1 d .
C6 C -0.09077(14) 0.2752(3) 0.2762(2) 0.0281(11) Uani 1 1 d .
C7 C -0.12256(15) 0.2178(3) 0.2593(2) 0.0346(12) Uani 1 1 d .
H7 H -0.1222 0.1585 0.2558 0.041 Uiso 1 1 calc R
C8 C -0.15330(14) 0.2641(3) 0.2493(2) 0.0310(11) Uani 1 1 d .
H8 H -0.1786 0.2436 0.2374 0.037 Uiso 1 1 calc R
C9 C -0.14009(13) 0.3505(3) 0.26018(19) 0.0257(10) Uani 1 1 d .
C10 C -0.16312(13) 0.4194(3) 0.25539(19) 0.0243(10) Uani 1 1 d .
C11 C -0.15014(13) 0.5026(3) 0.26909(18) 0.0238(10) Uani 1 1 d .
C12 C -0.17412(15) 0.5729(3) 0.2635(2) 0.0365(12) Uani 1 1 d .
H12 H -0.2011 0.5700 0.2506 0.044 Uiso 1 1 calc R
C13 C -0.15163(15) 0.6427(3) 0.2798(2) 0.0333(12) Uani 1 1 d .
H13 H -0.1597 0.6982 0.2803 0.040 Uiso 1 1 calc R
C14 C -0.11245(14) 0.6174(3) 0.2966(2) 0.0286(11) Uani 1 1 d .
C15 C -0.07964(15) 0.6721(3) 0.3172(2) 0.0288(11) Uani 1 1 d .
C16 C -0.04230(13) 0.6484(3) 0.33238(18) 0.0211(9) Uani 1 1 d .
C17 C -0.01075(13) 0.7057(3) 0.34772(18) 0.0260(10) Uani 1 1 d .
H17 H -0.0110 0.7651 0.3514 0.031 Uiso 1 1 calc R
C18 C 0.01937(15) 0.6601(3) 0.3560(2) 0.0308(11) Uani 1 1 d .
H18 H 0.0442 0.6812 0.3665 0.037 Uiso 1 1 calc R
C19 C 0.00665(14) 0.5731(3) 0.34577(18) 0.0262(10) Uani 1 1 d .
C20 C 0.02847(13) 0.5048(3) 0.34638(19) 0.0250(10) Uani 1 1 d .
N21 N -0.02106(11) 0.3921(2) 0.31737(16) 0.0264(9) Uani 1 1 d .
N22 N -0.10195(11) 0.3558(2) 0.27680(17) 0.0257(9) Uani 1 1 d .
N23 N -0.11256(10) 0.5316(2) 0.28959(15) 0.0245(8) Uani 1 1 d .
N24 N -0.03075(11) 0.5675(2) 0.33259(15) 0.0236(8) Uani 1 1 d .
C25 C -0.04688(14) 0.1610(3) 0.2852(2) 0.0357(12) Uani 1 1 d .
C26 C -0.02613(16) 0.1105(3) 0.3333(2) 0.0389(13) Uani 1 1 d .
H26 H -0.0163 0.1341 0.3688 0.047 Uiso 1 1 calc R
C27 C -0.01951(15) 0.0246(3) 0.3303(2) 0.0386(13) Uani 1 1 d .
C28 C -0.03438(16) -0.0088(4) 0.2784(3) 0.0470(15) Uani 1 1 d .
H28 H -0.0301 -0.0667 0.2759 0.056 Uiso 1 1 calc R
C29 C -0.05528(17) 0.0403(4) 0.2302(3) 0.0479(15) Uani 1 1 d .
H29 H -0.0654 0.0164 0.1947 0.058 Uiso 1 1 calc R
C30 C -0.06154(16) 0.1257(3) 0.2337(2) 0.0427(13) Uani 1 1 d .
H30 H -0.0759 0.1597 0.2004 0.051 Uiso 1 1 calc R
C31 C 0.00360(17) -0.0280(4) 0.3826(3) 0.0450(14) Uani 1 1 d .
O32 O 0.01207(14) 0.0069(3) 0.42731(19) 0.0586(11) Uani 1 1 d .
O33 O 0.01447(12) -0.0996(2) 0.38229(18) 0.0527(10) Uani 1 1 d .
C34 C -0.20508(14) 0.3991(3) 0.2360(2) 0.0298(11) Uani 1 1 d .
C35 C -0.21082(14) 0.3989(3) 0.2759(2) 0.0276(10) Uani 1 1 d .
H35 H -0.1890 0.4138 0.3142 0.033 Uiso 1 1 calc R
C36 C -0.24808(15) 0.3774(3) 0.2606(2) 0.0360(12) Uani 1 1 d .
C37 C -0.28011(15) 0.3558(4) 0.2038(2) 0.0462(15) Uani 1 1 d .
H37 H -0.3057 0.3405 0.1931 0.055 Uiso 1 1 calc R
C38 C -0.27489(16) 0.3567(4) 0.1640(2) 0.0509(16) Uani 1 1 d .
H38 H -0.2967 0.3425 0.1255 0.061 Uiso 1 1 calc R
C39 C -0.23724(16) 0.3785(4) 0.1802(2) 0.0434(14) Uani 1 1 d .
H39 H -0.2335 0.3792 0.1524 0.052 Uiso 1 1 calc R
C40 C -0.25286(15) 0.3707(4) 0.3052(2) 0.0424(14) Uani 1 1 d .
O41 O -0.22135(10) 0.3894(3) 0.35607(14) 0.0441(10) Uani 1 1 d .
O42 O -0.28511(11) 0.3447(3) 0.29288(16) 0.0555(12) Uani 1 1 d .
C43 C -0.08624(14) 0.7635(3) 0.3203(2) 0.0300(11) Uani 1 1 d .
C44 C -0.06540(16) 0.8048(3) 0.3725(2) 0.0345(12) Uani 1 1 d .
H44 H -0.0458 0.7747 0.4066 0.041 Uiso 1 1 calc R
C45 C -0.07263(17) 0.8895(3) 0.3759(2) 0.0401(13) Uani 1 1 d .
C46 C -0.10034(15) 0.9339(3) 0.3263(2) 0.0377(12) Uani 1 1 d .
H46 H -0.1055 0.9913 0.3283 0.045 Uiso 1 1 calc R
C47 C -0.12069(14) 0.8956(3) 0.2738(2) 0.0360(12) Uani 1 1 d .
H47 H -0.1391 0.9269 0.2399 0.043 Uiso 1 1 calc R
C48 C -0.11399(15) 0.8107(3) 0.2712(2) 0.0347(12) Uani 1 1 d .
H48 H -0.1286 0.7843 0.2351 0.042 Uiso 1 1 calc R
C49 C -0.0503(2) 0.9313(4) 0.4319(2) 0.0488(15) Uani 1 1 d .
O50 O -0.06595(13) 0.9972(2) 0.43447(17) 0.0552(11) Uani 1 1 d .
O51 O -0.01616(12) 0.9007(3) 0.47574(16) 0.0534(11) Uani 1 1 d .
C52 C 0.06766(13) 0.5243(3) 0.3582(2) 0.0294(11) Uani 1 1 d .
C53 C 0.10193(13) 0.5527(3) 0.41098(19) 0.0270(11) Uani 1 1 d .
H53 H 0.1002 0.5637 0.4401 0.032 Uiso 1 1 calc R
C54 C 0.13828(14) 0.5652(3) 0.4219(2) 0.0343(12) Uani 1 1 d .
C55 C 0.14102(15) 0.5476(4) 0.3798(2) 0.0466(15) Uani 1 1 d .
H55 H 0.1663 0.5548 0.3877 0.056 Uiso 1 1 calc R
C56 C 0.10820(17) 0.5202(5) 0.3273(2) 0.0559(18) Uani 1 1 d .
H56 H 0.1107 0.5081 0.2990 0.067 Uiso 1 1 calc R
C57 C 0.07076(17) 0.5101(4) 0.3154(2) 0.0510(16) Uani 1 1 d .
H57 H 0.0475 0.4936 0.2784 0.061 Uiso 1 1 calc R
C58 C 0.17574(15) 0.5957(4) 0.4787(2) 0.0374(12) Uani 1 1 d .
O59 O 0.17298(9) 0.6033(2) 0.51847(14) 0.0369(8) Uani 1 1 d .
O60 O 0.20686(10) 0.6136(3) 0.48543(15) 0.0462(10) Uani 1 1 d .
N61 N -0.04353(11) 0.4274(3) 0.40095(16) 0.0282(9) Uani 1 1 d .
C62 C -0.05723(15) 0.4695(4) 0.4240(2) 0.0374(12) Uani 1 1 d .
H62 H -0.0748 0.5161 0.4039 0.045 Uiso 1 1 calc R
C63 C -0.04665(18) 0.4474(4) 0.4768(2) 0.0504(16) Uani 1 1 d .
H63 H -0.0569 0.4785 0.4920 0.060 Uiso 1 1 calc R
C64 C -0.02110(17) 0.3799(4) 0.5061(2) 0.0503(16) Uani 1 1 d .
H64 H -0.0135 0.3634 0.5418 0.060 Uiso 1 1 calc R
C65 C -0.0069(2) 0.3372(4) 0.4828(3) 0.0560(17) Uani 1 1 d .
H65 H 0.0110 0.2907 0.5023 0.067 Uiso 1 1 calc R
C66 C -0.01869(17) 0.3622(4) 0.4308(2) 0.0435(13) Uani 1 1 d .
H66 H -0.0087 0.3315 0.4151 0.052 Uiso 1 1 calc R
Zn2 Zn 0.03637(3) -0.06002(5) 0.49334(3) 0.0737(3) Uani 1 1 d .
N67 N 0.24025(13) 0.7543(3) 0.58497(18) 0.0432(12) Uani 1 1 d .
C68 C 0.27405(16) 0.7952(4) 0.6285(2) 0.0478(15) Uani 1 1 d .
H68 H 0.2941 0.7646 0.6620 0.057 Uiso 1 1 calc R
C69 C 0.2806(2) 0.8796(5) 0.6262(3) 0.0580(18) Uani 1 1 d .
H69 H 0.3048 0.9060 0.6578 0.070 Uiso 1 1 calc R
C70 C 0.2526(2) 0.9240(5) 0.5789(3) 0.0636(19) Uani 1 1 d .
H70 H 0.2566 0.9819 0.5761 0.076 Uiso 1 1 calc R
C71 C 0.2172(2) 0.8824(5) 0.5340(3) 0.0642(18) Uani 1 1 d .
H71 H 0.1966 0.9123 0.5003 0.077 Uiso 1 1 calc R
C72 C 0.21246(18) 0.7994(4) 0.5386(3) 0.0509(15) Uani 1 1 d .
H72 H 0.1884 0.7721 0.5076 0.061 Uiso 1 1 calc R
Zn3 Zn 0.228537(16) 0.63261(4) 0.58745(2) 0.03660(18) Uani 1 1 d .
N73 N 0.27139(13) 0.5478(3) 0.60674(18) 0.0417(11) Uani 1 1 d .
C74 C 0.27354(18) 0.4773(5) 0.6307(2) 0.0554(17) Uani 1 1 d .
H74 H 0.2554 0.4685 0.6385 0.066 Uiso 1 1 calc R
C75 C 0.3020(2) 0.4140(5) 0.6454(3) 0.070(2) Uani 1 1 d .
H75 H 0.3027 0.3627 0.6621 0.084 Uiso 1 1 calc R
C76 C 0.3291(2) 0.4286(5) 0.6349(3) 0.069(2) Uani 1 1 d .
H76 H 0.3488 0.3877 0.6444 0.082 Uiso 1 1 calc R
C77 C 0.32634(19) 0.5038(5) 0.6103(3) 0.0620(18) Uani 1 1 d .
H77 H 0.3444 0.5161 0.6029 0.074 Uiso 1 1 calc R
C78 C 0.29680(17) 0.5618(4) 0.5964(3) 0.0517(16) Uani 1 1 d .
H78 H 0.2948 0.6132 0.5788 0.062 Uiso 1 1 calc R
N79 N 0.07173(14) -0.1641(3) 0.5223(2) 0.0441(11) Uani 1 1 d .
C80 C 0.08827(17) -0.1934(4) 0.5746(2) 0.0477(14) Uani 1 1 d .
H80 H 0.0809 -0.1674 0.5951 0.057 Uiso 1 1 calc R
C81 C 0.11546(17) -0.2597(4) 0.5996(2) 0.0455(14) Uani 1 1 d .
H81 H 0.1265 -0.2789 0.6366 0.055 Uiso 1 1 calc R
C82 C 0.12619(16) -0.2973(4) 0.5701(3) 0.0484(15) Uani 1 1 d .
H82 H 0.1450 -0.3426 0.5866 0.058 Uiso 1 1 calc R
C83 C 0.10939(15) -0.2687(3) 0.5161(2) 0.0407(13) Uani 1 1 d .
H83 H 0.1164 -0.2943 0.4951 0.049 Uiso 1 1 calc R
C84 C 0.08231(16) -0.2023(3) 0.4934(2) 0.0406(13) Uani 1 1 d .
H84 H 0.0707 -0.1827 0.4563 0.049 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
N21 Zn1 N24 88.74(15) . .
N21 Zn1 N23 159.30(15) . .
N24 Zn1 N23 88.55(14) . .
N21 Zn1 N22 87.80(14) . .
N24 Zn1 N22 161.00(15) . .
N23 Zn1 N22 88.11(14) . .
N21 Zn1 N61 102.08(15) . .
N24 Zn1 N61 103.62(14) . .
N23 Zn1 N61 98.51(15) . .
N22 Zn1 N61 95.38(15) . .
N21 C1 C20 125.9(4) . .
N21 C1 C2 109.5(4) . .
C20 C1 C2 124.5(4) . .
C3 C2 C1 107.6(4) . .
C3 C2 H2 126.2 . .
C1 C2 H2 126.2 . .
C2 C3 C4 106.7(4) . .
C2 C3 H3 126.7 . .
C4 C3 H3 126.7 . .
N21 C4 C5 126.2(4) . .
N21 C4 C3 109.9(4) . .
C5 C4 C3 123.8(4) . .
C4 C5 C6 124.6(4) . .
C4 C5 C25 117.4(4) . .
C6 C5 C25 118.1(4) . .
N22 C6 C5 125.4(4) . .
N22 C6 C7 110.1(4) . .
C5 C6 C7 124.6(4) . .
C8 C7 C6 107.0(4) . .
C8 C7 H7 126.5 . .
C6 C7 H7 126.5 . .
C7 C8 C9 106.5(4) . .
C7 C8 H8 126.7 . .
C9 C8 H8 126.7 . .
N22 C9 C10 125.1(4) . .
N22 C9 C8 110.1(4) . .
C10 C9 C8 124.8(4) . .
C11 C10 C9 126.0(4) . .
C11 C10 C34 117.7(4) . .
C9 C10 C34 116.2(4) . .
N23 C11 C10 125.5(4) . .
N23 C11 C12 109.0(4) . .
C10 C11 C12 125.5(4) . .
C13 C12 C11 108.1(4) . .
C13 C12 H12 126.0 . .
C11 C12 H12 126.0 . .
C12 C13 C14 107.0(4) . .
C12 C13 H13 126.5 . .
C14 C13 H13 126.5 . .
N23 C14 C15 125.7(4) . .
N23 C14 C13 109.1(4) . .
C15 C14 C13 125.2(4) . .
C16 C15 C14 125.4(4) . .
C16 C15 C43 117.5(4) . .
C14 C15 C43 117.0(4) . .
N24 C16 C15 125.6(4) . .
N24 C16 C17 109.5(4) . .
C15 C16 C17 124.8(4) . .
C18 C17 C16 107.5(4) . .
C18 C17 H17 126.2 . .
C16 C17 H17 126.2 . .
C17 C18 C19 107.0(4) . .
C17 C18 H18 126.5 . .
C19 C18 H18 126.5 . .
N24 C19 C20 125.4(4) . .
N24 C19 C18 109.3(4) . .
C20 C19 C18 125.2(4) . .
C1 C20 C19 125.3(4) . .
C1 C20 C52 117.0(4) . .
C19 C20 C52 117.6(4) . .
C4 N21 C1 106.2(4) . .
C4 N21 Zn1 126.5(3) . .
C1 N21 Zn1 126.8(3) . .
C9 N22 C6 106.2(4) . .
C9 N22 Zn1 125.7(3) . .
C6 N22 Zn1 125.6(3) . .
C11 N23 C14 106.9(4) . .
C11 N23 Zn1 126.1(3) . .
C14 N23 Zn1 126.1(3) . .
C19 N24 C16 106.6(4) . .
C19 N24 Zn1 126.6(3) . .
C16 N24 Zn1 126.8(3) . .
C30 C25 C26 119.1(5) . .
C30 C25 C5 121.3(5) . .
C26 C25 C5 119.6(5) . .
C25 C26 C27 120.9(5) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C28 C27 C26 118.8(5) . .
C28 C27 C31 121.1(5) . .
C26 C27 C31 120.1(5) . .
C27 C28 C29 121.1(5) . .
C27 C28 H28 119.5 . .
C29 C28 H28 119.5 . .
C28 C29 C30 119.7(5) . .
C28 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
C25 C30 C29 120.4(6) . .
C25 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
O33 C31 O32 123.3(6) . .
O33 C31 C27 120.7(5) . .
O32 C31 C27 115.9(5) . .
C31 O32 Zn2 118.3(4) . .
C35 C34 C39 119.2(4) . .
C35 C34 C10 118.6(4) . .
C39 C34 C10 122.2(4) . .
C34 C35 C36 120.5(4) . .
C34 C35 H35 119.7 . .
C36 C35 H35 119.7 . .
C35 C36 C37 119.2(4) . .
C35 C36 C40 119.8(5) . .
C37 C36 C40 120.8(4) . .
C38 C37 C36 120.7(5) . .
C38 C37 H37 119.7 . .
C36 C37 H37 119.7 . .
C37 C38 C39 119.3(5) . .
C37 C38 H38 120.4 . .
C39 C38 H38 120.4 . .
C34 C39 C38 121.0(5) . .
C34 C39 H39 119.5 . .
C38 C39 H39 119.5 . .
O42 C40 O41 123.6(5) . .
O42 C40 C36 120.5(5) . .
O41 C40 C36 115.8(4) . .
C40 O41 Zn3 112.9(3) . 5_566
C48 C43 C44 117.3(5) . .
C48 C43 C15 121.3(5) . .
C44 C43 C15 121.4(5) . .
C45 C44 C43 121.7(5) . .
C45 C44 H44 119.2 . .
C43 C44 H44 119.2 . .
C46 C45 C44 119.2(5) . .
C46 C45 C49 120.4(5) . .
C44 C45 C49 120.4(5) . .
C47 C46 C45 120.6(5) . .
C47 C46 H46 119.7 . .
C45 C46 H46 119.7 . .
C46 C47 C48 119.5(5) . .
C46 C47 H47 120.3 . .
C48 C47 H47 120.3 . .
C43 C48 C47 121.6(5) . .
C43 C48 H48 119.2 . .
C47 C48 H48 119.2 . .
O50 C49 O51 122.6(5) . .
O50 C49 C45 117.4(5) . .
O51 C49 C45 120.0(5) . .
C49 O50 Zn2 119.7(4) . 5_566
C49 O51 Zn2 119.0(4) . 1_565
C53 C52 C57 118.3(4) . .
C53 C52 C20 122.4(4) . .
C57 C52 C20 119.2(4) . .
C54 C53 C52 121.5(4) . .
C54 C53 H53 119.3 . .
C52 C53 H53 119.3 . .
C55 C54 C53 119.2(5) . .
C55 C54 C58 118.4(4) . .
C53 C54 C58 122.4(4) . .
C56 C55 C54 121.4(5) . .
C56 C55 H55 119.3 . .
C54 C55 H55 119.3 . .
C55 C56 C57 119.5(5) . .
C55 C56 H56 120.2 . .
C57 C56 H56 120.2 . .
C56 C57 C52 120.0(5) . .
C56 C57 H57 120.0 . .
C52 C57 H57 120.0 . .
O60 C58 O59 123.1(5) . .
O60 C58 C54 120.6(5) . .
O59 C58 C54 116.3(4) . .
C58 O59 Zn3 104.8(3) . .
C62 N61 C66 116.8(4) . .
C62 N61 Zn1 122.0(3) . .
C66 N61 Zn1 121.1(3) . .
N61 C62 C63 122.6(5) . .
N61 C62 H62 118.7 . .
C63 C62 H62 118.7 . .
C64 C63 C62 118.8(5) . .
C64 C63 H63 120.6 . .
C62 C63 H63 120.6 . .
C63 C64 C65 118.7(5) . .
C63 C64 H64 120.7 . .
C65 C64 H64 120.7 . .
C64 C65 C66 119.3(6) . .
C64 C65 H65 120.4 . .
C66 C65 H65 120.4 . .
N61 C66 C65 123.8(5) . .
N61 C66 H66 118.1 . .
C65 C66 H66 118.1 . .
O32 Zn2 O50 115.34(18) . 5_566
O32 Zn2 N79 132.49(18) . .
O50 Zn2 N79 98.95(18) 5_566 .
O32 Zn2 O51 96.98(18) . 1_545
O50 Zn2 O51 105.53(17) 5_566 1_545
N79 Zn2 O51 104.67(18) . 1_545
C72 N67 C68 117.1(6) . .
C72 N67 Zn3 118.7(4) . .
C68 N67 Zn3 124.1(4) . .
N67 C68 C69 122.8(6) . .
N67 C68 H68 118.6 . .
C69 C68 H68 118.6 . .
C70 C69 C68 119.4(6) . .
C70 C69 H69 120.3 . .
C68 C69 H69 120.3 . .
C69 C70 C71 118.1(7) . .
C69 C70 H70 121.0 . .
C71 C70 H70 121.0 . .
C72 C71 C70 119.8(7) . .
C72 C71 H71 120.1 . .
C70 C71 H71 120.1 . .
N67 C72 C71 122.8(6) . .
N67 C72 H72 118.6 . .
C71 C72 H72 118.6 . .
O41 Zn3 O59 98.07(14) 5_566 .
O41 Zn3 N67 112.64(18) 5_566 .
O59 Zn3 N67 110.18(17) . .
O41 Zn3 N73 103.83(17) 5_566 .
O59 Zn3 N73 113.64(17) . .
N67 Zn3 N73 116.76(18) . .
C74 N73 C78 119.8(5) . .
C74 N73 Zn3 117.5(4) . .
C78 N73 Zn3 122.7(4) . .
N73 C74 C75 122.1(6) . .
N73 C74 H74 119.0 . .
C75 C74 H74 119.0 . .
C76 C75 C74 118.4(6) . .
C76 C75 H75 120.8 . .
C74 C75 H75 120.8 . .
C77 C76 C75 118.1(6) . .
C77 C76 H76 121.0 . .
C75 C76 H76 121.0 . .
C76 C77 C78 119.4(6) . .
C76 C77 H77 120.3 . .
C78 C77 H77 120.3 . .
N73 C78 C77 122.3(6) . .
N73 C78 H78 118.8 . .
C77 C78 H78 118.8 . .
C80 N79 C84 117.9(5) . .
C80 N79 Zn2 118.9(4) . .
C84 N79 Zn2 122.9(4) . .
N79 C80 C81 122.8(5) . .
N79 C80 H80 118.6 . .
C81 C80 H80 118.6 . .
C82 C81 C80 118.7(5) . .
C82 C81 H81 120.6 . .
C80 C81 H81 120.6 . .
C81 C82 C83 119.6(5) . .
C81 C82 H82 120.2 . .
C83 C82 H82 120.2 . .
C84 C83 C82 118.9(5) . .
C84 C83 H83 120.5 . .
C82 C83 H83 120.5 . .
N79 C84 C83 122.0(5) . .
N79 C84 H84 119.0 . .
C83 C84 H84 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N21 2.070(4) .
Zn1 N24 2.074(4) .
Zn1 N23 2.074(4) .
Zn1 N22 2.090(4) .
Zn1 N61 2.145(4) .
C1 N21 1.374(6) .
C1 C20 1.392(7) .
C1 C2 1.447(7) .
C2 C3 1.339(7) .
C2 H2 0.9500 .
C3 C4 1.454(6) .
C3 H3 0.9500 .
C4 N21 1.370(6) .
C4 C5 1.404(7) .
C5 C6 1.416(6) .
C5 C25 1.489(7) .
C6 N22 1.371(6) .
C6 C7 1.430(7) .
C7 C8 1.357(7) .
C7 H7 0.9500 .
C8 C9 1.440(7) .
C8 H8 0.9500 .
C9 N22 1.363(5) .
C9 C10 1.415(6) .
C10 C11 1.391(7) .
C10 C34 1.519(6) .
C11 N23 1.377(6) .
C11 C12 1.449(7) .
C12 C13 1.338(7) .
C12 H12 0.9500 .
C13 C14 1.457(6) .
C13 H13 0.9500 .
C14 N23 1.379(6) .
C14 C15 1.410(7) .
C15 C16 1.396(6) .
C15 C43 1.494(7) .
C16 N24 1.375(6) .
C16 C17 1.435(6) .
C17 C18 1.351(7) .
C17 H17 0.9500 .
C18 C19 1.445(7) .
C18 H18 0.9500 .
C19 N24 1.376(6) .
C19 C20 1.421(6) .
C20 C52 1.500(6) .
C25 C30 1.385(7) .
C25 C26 1.387(8) .
C26 C27 1.407(7) .
C26 H26 0.9500 .
C27 C28 1.379(8) .
C27 C31 1.486(8) .
C28 C29 1.376(8) .
C28 H28 0.9500 .
C29 C30 1.400(8) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 O33 1.229(7) .
C31 O32 1.289(7) .
O32 Zn2 1.895(4) .
C34 C35 1.379(6) .
C34 C39 1.384(7) .
C35 C36 1.383(6) .
C35 H35 0.9500 .
C36 C37 1.403(7) .
C36 C40 1.497(7) .
C37 C38 1.362(7) .
C37 H37 0.9500 .
C38 C39 1.389(7) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 O42 1.242(6) .
C40 O41 1.283(6) .
O41 Zn3 1.955(3) 5_566
C43 C48 1.397(7) .
C43 C44 1.395(7) .
C44 C45 1.398(7) .
C44 H44 0.9500 .
C45 C46 1.380(8) .
C45 C49 1.481(8) .
C46 C47 1.383(7) .
C46 H46 0.9500 .
C47 C48 1.391(7) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 O50 1.269(7) .
C49 O51 1.291(7) .
O50 Zn2 1.972(4) 5_566
O51 Zn2 2.039(5) 1_565
C52 C53 1.392(6) .
C52 C57 1.404(7) .
C53 C54 1.375(6) .
C53 H53 0.9500 .
C54 C55 1.384(7) .
C54 C58 1.505(7) .
C55 C56 1.364(8) .
C55 H55 0.9500 .
C56 C57 1.402(7) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 O60 1.239(6) .
C58 O59 1.291(6) .
O59 Zn3 1.979(3) .
N61 C62 1.339(6) .
N61 C66 1.340(7) .
C62 C63 1.408(8) .
C62 H62 0.9500 .
C63 C64 1.378(9) .
C63 H63 0.9500 .
C64 C65 1.368(9) .
C64 H64 0.9500 .
C65 C66 1.379(8) .
C65 H65 0.9500 .
C66 H66 0.9500 .
Zn2 O50 1.973(4) 5_566
Zn2 N79 2.024(5) .
Zn2 O51 2.038(5) 1_545
N67 C72 1.335(7) .
N67 C68 1.352(7) .
N67 Zn3 2.011(5) .
C68 C69 1.379(9) .
C68 H68 0.9500 .
C69 C70 1.347(10) .
C69 H69 0.9500 .
C70 C71 1.401(9) .
C70 H70 0.9500 .
C71 C72 1.355(9) .
C71 H71 0.9500 .
C72 H72 0.9500 .
Zn3 O41 1.955(3) 5_566
Zn3 N73 2.032(5) .
N73 C74 1.308(8) .
N73 C78 1.322(7) .
C74 C75 1.411(9) .
C74 H74 0.9500 .
C75 C76 1.399(10) .
C75 H75 0.9500 .
C76 C77 1.375(10) .
C76 H76 0.9500 .
C77 C78 1.391(9) .
C77 H77 0.9500 .
C78 H78 0.9500 .
N79 C80 1.348(7) .
N79 C84 1.359(7) .
C80 C81 1.383(8) .
C80 H80 0.9500 .
C81 C82 1.373(8) .
C81 H81 0.9500 .
C82 C83 1.386(8) .
C82 H82 0.9500 .
C83 C84 1.382(7) .
C83 H83 0.9500 .
C84 H84 0.9500 .
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 0.111 0.825 -0.043 5731 1556 ' '
