#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:29:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180508 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/77/7217729.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_7217729
loop_
_publ_author_name
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Prescimone, Alessandro'
'Vujovic, Srboljub'
'Zampese, Jennifer A.'
_publ_section_title
;
 Environmental control in the assembly of metallomacrocycles and
 one-dimensional polymers with
 4,2′:6′:4′′-terpyridine linkers and zinc(ii)
 nodes
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              8691
_journal_paper_doi               10.1039/C4CE00783B
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C158 H93 Cl22 F20 N12 O2 Zn4'
_chemical_formula_sum            'C158 H93 Cl22 F20 N12 O2 Zn4'
_chemical_formula_weight         3613.00
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                99.654(3)
_cell_angle_beta                 97.510(3)
_cell_angle_gamma                103.905(3)
_cell_formula_units_Z            2
_cell_length_a                   14.3665(6)
_cell_length_b                   20.7814(8)
_cell_length_c                   26.2162(13)
_cell_measurement_reflns_used    9465
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.43
_cell_measurement_theta_min      3.22
_cell_volume                     7369.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0932
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            57651
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.279
_diffrn_reflns_theta_min         1.737
_exptl_absorpt_coefficient_mu    5.137
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.63
_exptl_crystal_description       plate
_exptl_crystal_F_000             3306.199
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_platon_squeeze_details
;
This equates to 0.5 molecule of C16H10 + 7 1,2dichloro=benzene + 2 waters 
per formula unit.
;
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         25727
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.1150P)²] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16085
_reflns_number_total             25727
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce00783b2.cif
_cod_data_source_block           squeeze_(ZnCl2(2))n
_cod_depositor_comments
'Adding full bibliography for 7217724--7217729.cif.'
_cod_database_code               7217729
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.595
_shelx_estimated_absorpt_t_max   0.949
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1A Zn 0.61793(4) 0.81471(3) 1.29718(3) 0.03627(16) Uani 1 1 d . .
Cl1A Cl 0.74524(7) 0.90433(7) 1.32439(6) 0.0474(3) Uani 1 1 d . .
Cl2A Cl 0.59635(10) 0.74779(8) 1.21862(5) 0.0565(3) Uani 1 1 d . .
N1A N 0.4889(2) 0.8381(2) 1.30253(15) 0.0329(8) Uani 1 1 d . .
N2A N 0.1378(2) 0.81718(18) 1.30453(14) 0.0281(7) Uani 1 1 d . .
N3A N -0.1658(2) 0.62967(19) 1.26517(14) 0.0317(8) Uani 1 1 d . .
C1A C 0.4822(3) 0.8993(2) 1.3255(2) 0.0335(10) Uani 1 1 d . .
H1AA H 0.5403 0.9344 1.3396 0.040 Uiso 1 1 calc R U
C2A C 0.3934(3) 0.9124(2) 1.32927(18) 0.0311(9) Uani 1 1 d . .
H2AA H 0.3913 0.9561 1.3461 0.037 Uiso 1 1 calc R U
C3A C 0.3082(3) 0.8630(2) 1.30888(18) 0.0328(10) Uani 1 1 d . .
C4A C 0.3143(3) 0.8004(2) 1.2848(2) 0.0378(11) Uani 1 1 d . .
H4AA H 0.2568 0.7649 1.2703 0.045 Uiso 1 1 calc R U
C5A C 0.4054(3) 0.7896(3) 1.2820(2) 0.0382(11) Uani 1 1 d . .
H5AA H 0.4090 0.7464 1.2649 0.046 Uiso 1 1 calc R U
C6A C 0.2095(3) 0.8739(2) 1.31255(17) 0.0286(9) Uani 1 1 d . .
C7A C 0.1928(3) 0.9375(2) 1.32122(18) 0.0330(10) Uani 1 1 d . .
H7AA H 0.2455 0.9769 1.3262 0.040 Uiso 1 1 calc R U
C8A C 0.0968(3) 0.9434(2) 1.32262(17) 0.0299(9) Uani 1 1 d . .
C9A C 0.0236(3) 0.8834(2) 1.31433(17) 0.0306(9) Uani 1 1 d . .
H9AA H -0.0422 0.8845 1.3142 0.037 Uiso 1 1 calc R U
C10A C 0.0468(3) 0.8220(2) 1.30627(16) 0.0279(9) Uani 1 1 d . .
C11A C -0.0699(3) 0.6351(2) 1.26988(19) 0.0364(10) Uani 1 1 d . .
H11A H -0.0490 0.5950 1.2624 0.044 Uiso 1 1 calc R U
C12A C -0.0014(3) 0.6962(2) 1.28498(19) 0.0350(10) Uani 1 1 d . .
H12A H 0.0658 0.6978 1.2887 0.042 Uiso 1 1 calc R U
C13A C -0.0295(3) 0.7560(2) 1.29488(17) 0.0294(9) Uani 1 1 d . .
C14A C -0.1291(3) 0.7491(3) 1.2902(2) 0.0388(11) Uani 1 1 d . .
H14A H -0.1523 0.7883 1.2971 0.047 Uiso 1 1 calc R U
C15A C -0.1940(3) 0.6864(3) 1.2757(2) 0.0451(12) Uani 1 1 d . .
H15A H -0.2617 0.6831 1.2729 0.054 Uiso 1 1 calc R U
C16A C 0.0735(3) 1.0094(2) 1.32883(19) 0.0326(9) Uani 1 1 d . .
C17A C 0.1203(3) 1.0623(2) 1.30627(18) 0.0332(10) Uani 1 1 d . .
H17A H 0.1710 1.0566 1.2875 0.040 Uiso 1 1 calc R U
C18A C 0.0938(3) 1.1225(2) 1.31100(19) 0.0351(10) Uani 1 1 d . .
H18A H 0.1270 1.1582 1.2961 0.042 Uiso 1 1 calc R U
C19A C 0.0183(3) 1.1307(2) 1.33774(18) 0.0319(9) Uani 1 1 d . .
C20A C -0.0301(3) 1.0779(2) 1.35973(18) 0.0342(10) Uani 1 1 d . .
H20A H -0.0812 1.0833 1.3782 0.041 Uiso 1 1 calc R U
C21A C -0.0033(3) 1.0185(2) 1.35443(19) 0.0337(10) Uani 1 1 d . .
H21A H -0.0378 0.9826 1.3685 0.040 Uiso 1 1 calc R U
C22A C -0.0134(3) 1.1936(3) 1.34179(18) 0.0359(10) Uani 1 1 d . .
C23A C 0.0533(3) 1.2586(3) 1.3545(2) 0.0412(11) Uani 1 1 d . .
C24A C 0.0245(4) 1.3182(3) 1.3577(2) 0.0473(12) Uani 1 1 d . .
C25A C -0.0715(5) 1.3151(3) 1.3511(2) 0.0538(15) Uani 1 1 d . .
C26A C -0.1386(4) 1.2534(3) 1.33930(19) 0.0424(12) Uani 1 1 d . .
C27A C -0.1093(4) 1.1951(3) 1.3352(2) 0.0399(11) Uani 1 1 d . .
F1A F 0.1494(2) 1.26415(16) 1.36340(15) 0.0572(8) Uani 1 1 d . .
F2A F 0.0929(3) 1.37726(16) 1.36889(15) 0.0635(9) Uani 1 1 d . .
F3A F -0.1007(3) 1.37178(19) 1.35452(16) 0.0710(10) Uani 1 1 d . .
F4A F -0.2348(2) 1.24976(18) 1.33120(13) 0.0556(8) Uani 1 1 d . .
F5A F -0.18048(19) 1.13575(15) 1.32197(12) 0.0456(7) Uani 1 1 d . .
Zn1B Zn -0.26228(4) 0.53612(3) 1.23486(2) 0.03466(15) Uani 1 1 d . .
Cl1B Cl -0.37927(7) 0.51242(7) 1.28174(5) 0.0473(3) Uani 1 1 d . .
Cl2B Cl -0.17869(9) 0.46070(7) 1.21857(6) 0.0551(3) Uani 1 1 d . .
N1B N -0.3187(2) 0.5509(2) 1.16234(15) 0.0343(8) Uani 1 1 d . .
N2B N -0.3935(3) 0.5635(2) 0.97265(16) 0.0375(9) Uani 1 1 d . .
N3B N -0.3058(3) 0.4916(2) 0.79569(16) 0.0386(9) Uani 1 1 d . .
C1B C -0.3830(3) 0.5897(3) 1.1587(2) 0.0398(11) Uani 1 1 d . .
H1BA H -0.4024 0.6087 1.1899 0.048 Uiso 1 1 calc R U
C2B C -0.4201(3) 0.6020(3) 1.1118(2) 0.0420(11) Uani 1 1 d . .
H2BA H -0.4647 0.6291 1.1110 0.050 Uiso 1 1 calc R U
C3B C -0.3936(3) 0.5756(2) 1.06486(19) 0.0378(10) Uani 1 1 d . .
C4B C -0.3256(3) 0.5379(3) 1.0706(2) 0.0413(11) Uani 1 1 d . .
H4BA H -0.3032 0.5191 1.0405 0.050 Uiso 1 1 calc R U
C5B C -0.2912(3) 0.5278(3) 1.1183(2) 0.0417(11) Uani 1 1 d . .
H5BA H -0.2444 0.5024 1.1203 0.050 Uiso 1 1 calc R U
C6B C -0.4311(3) 0.5884(3) 1.01291(19) 0.0386(11) Uani 1 1 d . .
C7B C -0.5049(3) 0.6212(3) 1.0071(2) 0.0448(12) Uani 1 1 d . .
H7BA H -0.5329 0.6355 1.0364 0.054 Uiso 1 1 calc R U
C8B C -0.5369(4) 0.6327(3) 0.9576(2) 0.0474(12) Uani 1 1 d . .
C9B C -0.4937(3) 0.6093(3) 0.9155(2) 0.0440(12) Uani 1 1 d . .
H9BA H -0.5113 0.6177 0.8816 0.053 Uiso 1 1 calc R U
C10B C -0.4249(3) 0.5736(2) 0.92441(19) 0.0369(10) Uani 1 1 d . .
C11B C -0.2571(3) 0.5064(3) 0.8441(2) 0.0505(14) Uani 1 1 d . .
H11B H -0.1936 0.4999 0.8494 0.061 Uiso 1 1 calc R U
C12B C -0.2929(3) 0.5311(3) 0.8881(2) 0.0512(13) Uani 1 1 d . .
H12B H -0.2561 0.5394 0.9225 0.061 Uiso 1 1 calc R U
C13B C -0.3839(3) 0.5429(2) 0.8799(2) 0.0374(10) Uani 1 1 d . .
C14B C -0.4350(3) 0.5273(2) 0.82877(19) 0.0359(10) Uani 1 1 d . .
H14B H -0.4983 0.5339 0.8223 0.043 Uiso 1 1 calc R U
C15B C -0.3960(3) 0.5029(2) 0.78809(18) 0.0356(10) Uani 1 1 d . .
H15B H -0.4321 0.4934 0.7534 0.043 Uiso 1 1 calc R U
C16B C -0.6167(4) 0.6664(4) 0.9483(2) 0.0559(15) Uani 1 1 d . .
C17B C -0.6357(6) 0.7136(5) 0.9881(3) 0.092(3) Uani 1 1 d . U
H17B H -0.5922 0.7282 1.0209 0.110 Uiso 1 1 calc R U
C18B C -0.7137(7) 0.7389(6) 0.9812(4) 0.116(3) Uani 1 1 d . U
H18B H -0.7264 0.7689 1.0094 0.139 Uiso 1 1 calc R U
C19B C -0.7758(6) 0.7203(5) 0.9320(2) 0.086(3) Uani 1 1 d . .
C20B C -0.7535(5) 0.6803(4) 0.8923(2) 0.0671(19) Uani 1 1 d . .
H20B H -0.7921 0.6702 0.8582 0.081 Uiso 1 1 calc R U
C21B C -0.6757(5) 0.6539(4) 0.9005(2) 0.0667(18) Uani 1 1 d . .
H21B H -0.6620 0.6255 0.8717 0.080 Uiso 1 1 calc R U
C22B C -0.8627(6) 0.7472(6) 0.9232(2) 0.089(3) Uani 1 1 d . .
C23B C -0.8544(7) 0.8139(6) 0.9302(3) 0.097(3) Uani 1 1 d . U
C24B C -0.9324(9) 0.8463(7) 0.9232(4) 0.126(3) Uani 1 1 d . U
C25B C -1.0290(9) 0.7924(9) 0.9106(4) 0.129(3) Uani 1 1 d . U
C26B C -1.0380(7) 0.7290(8) 0.9022(3) 0.112(3) Uani 1 1 d . U
C27B C -0.9553(8) 0.7061(8) 0.9083(3) 0.114(4) Uani 1 1 d . U
F1B F -0.7599(5) 0.8659(4) 0.9450(2) 0.123(2) Uani 1 1 d . U
F2B F -0.9169(5) 0.9123(4) 0.9331(2) 0.150(3) Uani 1 1 d . U
F3B F -1.1004(4) 0.8238(4) 0.9041(2) 0.160(3) Uani 1 1 d . U
F4B F -1.1245(4) 0.6900(4) 0.8894(2) 0.144(2) Uani 1 1 d . U
F5B F -0.9692(4) 0.6403(5) 0.9015(2) 0.129(2) Uani 1 1 d . U
Zn1C Zn -0.24011(4) 0.47189(3) 0.73269(3) 0.04015(16) Uani 1 1 d . .
Cl1C Cl -0.34123(9) 0.45689(8) 0.65783(5) 0.0526(3) Uani 1 1 d . .
Cl2C Cl -0.15655(10) 0.39844(8) 0.74792(8) 0.0710(5) Uani 1 1 d . .
N1C N -0.1426(3) 0.5675(2) 0.74911(17) 0.0398(9) Uani 1 1 d . .
N2C N 0.1572(2) 0.7582(2) 0.78916(15) 0.0371(9) Uani 1 1 d . .
N3C N 0.5104(2) 0.7841(2) 0.79136(14) 0.0325(8) Uani 1 1 d . .
C1C C -0.0478(3) 0.5743(3) 0.7533(2) 0.0397(11) Uani 1 1 d . .
H1CA H -0.0255 0.5347 0.7472 0.048 Uiso 1 1 calc R U
C2C C 0.0194(3) 0.6359(3) 0.7659(2) 0.0411(11) Uani 1 1 d . .
H2CA H 0.0870 0.6385 0.7699 0.049 Uiso 1 1 calc R U
C3C C -0.0113(3) 0.6953(2) 0.77306(17) 0.0341(10) Uani 1 1 d . .
C4C C -0.1109(3) 0.6868(3) 0.7685(2) 0.0406(11) Uani 1 1 d . .
H4CA H -0.1358 0.7254 0.7738 0.049 Uiso 1 1 calc R U
C5C C -0.1725(3) 0.6240(3) 0.7565(2) 0.0448(12) Uani 1 1 d . .
H5CA H -0.2405 0.6197 0.7531 0.054 Uiso 1 1 calc R U
C6C C 0.0631(3) 0.7621(2) 0.78557(18) 0.0333(10) Uani 1 1 d . .
C7C C 0.0391(3) 0.8229(2) 0.79171(17) 0.0333(10) Uani 1 1 d . .
H7CA H -0.0269 0.8239 0.7903 0.040 Uiso 1 1 calc R U
C8C C 0.1137(3) 0.8834(3) 0.80013(18) 0.0374(10) Uani 1 1 d . .
C9C C 0.2102(3) 0.8790(3) 0.80313(19) 0.0398(11) Uani 1 1 d . .
H9CA H 0.2628 0.9187 0.8089 0.048 Uiso 1 1 calc R U
C10C C 0.2271(3) 0.8160(3) 0.79755(18) 0.0351(10) Uani 1 1 d . .
C11C C 0.5007(3) 0.8471(3) 0.8092(2) 0.0389(11) Uani 1 1 d . .
H11C H 0.5573 0.8843 0.8195 0.047 Uiso 1 1 calc R U
C12C C 0.4123(3) 0.8579(3) 0.8128(2) 0.0388(11) Uani 1 1 d . .
H12C H 0.4081 0.9026 0.8255 0.047 Uiso 1 1 calc R U
C13C C 0.3273(3) 0.8050(3) 0.79799(19) 0.0370(10) Uani 1 1 d . .
C14C C 0.3390(3) 0.7416(3) 0.7805(2) 0.0434(12) Uani 1 1 d . .
H14C H 0.2835 0.7036 0.7702 0.052 Uiso 1 1 calc R U
C15C C 0.4298(3) 0.7331(3) 0.7779(2) 0.0415(11) Uani 1 1 d . .
H15C H 0.4356 0.6887 0.7660 0.050 Uiso 1 1 calc R U
C16C C 0.0920(3) 0.9498(2) 0.8042(2) 0.0377(10) Uani 1 1 d . .
C17C C 0.1465(3) 1.0012(3) 0.7833(2) 0.0422(11) Uani 1 1 d . .
H17C H 0.1963 0.9927 0.7647 0.051 Uiso 1 1 calc R U
C18C C 0.1283(3) 1.0638(3) 0.7894(2) 0.0449(12) Uani 1 1 d . .
H18C H 0.1668 1.0979 0.7752 0.054 Uiso 1 1 calc R U
C19C C 0.0561(3) 1.0789(2) 0.81555(19) 0.0374(10) Uani 1 1 d . .
C20C C -0.0005(3) 1.0262(3) 0.8359(2) 0.0395(11) Uani 1 1 d . .
H20C H -0.0509 1.0344 0.8540 0.047 Uiso 1 1 calc R U
C21C C 0.0174(3) 0.9638(2) 0.82951(19) 0.0350(10) Uani 1 1 d . .
H21C H -0.0221 0.9290 0.8427 0.042 Uiso 1 1 calc R U
C22C C 0.0420(3) 1.1471(3) 0.82454(18) 0.0401(11) Uani 1 1 d . .
C23C C 0.1155(4) 1.2058(3) 0.8389(2) 0.0482(13) Uani 1 1 d . .
C24C C 0.1013(6) 1.2697(3) 0.8451(2) 0.0638(18) Uani 1 1 d . .
C25C C 0.0089(5) 1.2774(3) 0.8397(2) 0.0577(15) Uani 1 1 d . .
C26C C -0.0664(5) 1.2219(3) 0.8256(2) 0.0563(15) Uani 1 1 d . .
C27C C -0.0520(4) 1.1576(3) 0.8185(2) 0.0446(12) Uani 1 1 d . .
F1C F 0.2095(2) 1.2010(2) 0.84738(17) 0.0763(11) Uani 1 1 d . .
F2C F 0.1789(3) 1.3246(2) 0.85940(19) 0.0931(14) Uani 1 1 d . .
F3C F -0.0028(4) 1.3408(2) 0.84654(17) 0.0874(13) Uani 1 1 d . .
F4C F -0.1595(3) 1.2283(2) 0.81977(16) 0.0729(10) Uani 1 1 d . .
F5C F -0.1302(2) 1.10587(17) 0.80339(13) 0.0541(8) Uani 1 1 d . .
Zn1D Zn 0.64128(4) 0.76465(3) 0.78223(2) 0.03409(15) Uani 1 1 d . .
Cl1D Cl 0.65311(9) 0.68598(7) 0.82796(5) 0.0476(3) Uani 1 1 d . .
Cl2D Cl 0.76337(8) 0.85610(7) 0.79264(5) 0.0494(3) Uani 1 1 d . .
N1D N 0.6199(2) 0.7155(2) 0.70415(16) 0.0385(9) Uani 1 1 d . .
N2D N 0.6341(2) 0.6551(2) 0.51248(16) 0.0355(8) Uani 1 1 d . .
N3D N 0.6249(2) 0.7524(2) 0.35056(16) 0.0339(8) Uani 1 1 d . .
C1D C 0.5930(3) 0.6489(3) 0.68947(19) 0.0388(11) Uani 1 1 d . .
H1DA H 0.5703 0.6232 0.7142 0.047 Uiso 1 1 calc R U
C2D C 0.5959(3) 0.6149(3) 0.6406(2) 0.0436(11) Uani 1 1 d . .
H2DA H 0.5781 0.5668 0.6325 0.052 Uiso 1 1 calc R U
C3D C 0.6250(3) 0.6511(2) 0.6024(2) 0.0361(10) Uani 1 1 d . .
C4D C 0.6468(3) 0.7216(2) 0.6169(2) 0.0392(11) Uani 1 1 d . .
H4DA H 0.6629 0.7487 0.5919 0.047 Uiso 1 1 calc R U
C5D C 0.6450(3) 0.7517(3) 0.66763(19) 0.0399(11) Uani 1 1 d . .
H5DA H 0.6620 0.7998 0.6772 0.048 Uiso 1 1 calc R U
C6D C 0.6303(3) 0.6177(2) 0.54897(18) 0.0304(9) Uani 1 1 d . .
C7D C 0.6343(3) 0.5511(2) 0.53720(19) 0.0346(10) Uani 1 1 d . .
H7DA H 0.6379 0.5269 0.5648 0.041 Uiso 1 1 calc R U
C8D C 0.6334(3) 0.5194(2) 0.48746(19) 0.0343(10) Uani 1 1 d . .
C9D C 0.6294(3) 0.5582(2) 0.44794(18) 0.0339(10) Uani 1 1 d . .
H9DA H 0.6255 0.5382 0.4121 0.041 Uiso 1 1 calc R U
C10D C 0.6312(3) 0.6253(2) 0.46266(18) 0.0302(9) Uani 1 1 d . .
C11D C 0.6686(4) 0.7790(3) 0.4001(2) 0.0482(12) Uani 1 1 d . .
H11D H 0.6989 0.8262 0.4103 0.058 Uiso 1 1 calc R U
C12D C 0.6705(3) 0.7378(3) 0.4378(2) 0.0455(12) Uani 1 1 d . .
H12D H 0.7005 0.7576 0.4734 0.055 Uiso 1 1 calc R U
C13D C 0.6291(3) 0.6697(2) 0.42299(19) 0.0325(10) Uani 1 1 d . .
C14D C 0.5852(3) 0.6430(2) 0.37148(19) 0.0373(10) Uani 1 1 d . .
H14D H 0.5563 0.5957 0.3599 0.045 Uiso 1 1 calc R U
C15D C 0.5838(3) 0.6862(3) 0.33688(19) 0.0391(11) Uani 1 1 d . .
H15D H 0.5519 0.6675 0.3015 0.047 Uiso 1 1 calc R U
C16D C 0.6343(3) 0.4471(2) 0.47338(19) 0.0339(10) Uani 1 1 d . .
C17D C 0.5975(3) 0.4023(2) 0.50486(19) 0.0346(10) Uani 1 1 d . .
H17D H 0.5712 0.4183 0.5343 0.042 Uiso 1 1 calc R U
C18D C 0.5989(3) 0.3349(2) 0.4938(2) 0.0379(10) Uani 1 1 d . .
H18D H 0.5731 0.3053 0.5155 0.046 Uiso 1 1 calc R U
C19D C 0.6380(3) 0.3108(2) 0.45110(19) 0.0367(10) Uani 1 1 d . .
C20D C 0.6741(4) 0.3544(3) 0.4197(2) 0.0449(12) Uani 1 1 d . .
H20D H 0.7012 0.3382 0.3906 0.054 Uiso 1 1 calc R U
C21D C 0.6714(3) 0.4213(3) 0.4301(2) 0.0417(11) Uani 1 1 d . .
H21D H 0.6952 0.4502 0.4074 0.050 Uiso 1 1 calc R U
C22D C 0.6431(3) 0.2388(3) 0.4421(2) 0.0423(11) Uani 1 1 d . .
C23D C 0.5605(4) 0.1850(3) 0.4341(2) 0.0490(13) Uani 1 1 d . .
C24D C 0.5673(4) 0.1186(3) 0.4269(3) 0.0582(15) Uani 1 1 d . .
C25D C 0.6550(4) 0.1045(3) 0.4251(2) 0.0538(14) Uani 1 1 d . .
C26D C 0.7384(4) 0.1567(3) 0.4332(2) 0.0482(13) Uani 1 1 d . .
C27D C 0.7310(3) 0.2228(3) 0.4415(2) 0.0401(11) Uani 1 1 d . .
F1D F 0.4722(2) 0.19495(17) 0.43492(17) 0.0661(10) Uani 1 1 d . .
F2D F 0.4846(3) 0.06666(17) 0.42004(17) 0.0743(11) Uani 1 1 d . .
F3D F 0.6592(3) 0.03941(17) 0.41729(16) 0.0712(10) Uani 1 1 d . .
F4D F 0.8242(2) 0.14273(18) 0.43485(14) 0.0585(8) Uani 1 1 d . .
F5D F 0.81446(18) 0.27232(15) 0.44970(12) 0.0455(7) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
N1A Zn1A N3D 103.05(14) . 1_556
N1A Zn1A Cl1A 112.52(12) . .
N3D Zn1A Cl1A 106.91(11) 1_556 .
N1A Zn1A Cl2A 106.20(12) . .
N3D Zn1A Cl2A 105.30(12) 1_556 .
Cl1A Zn1A Cl2A 121.17(6) . .
C1A N1A C5A 117.8(3) . .
C1A N1A Zn1A 123.8(3) . .
C5A N1A Zn1A 118.4(3) . .
C6A N2A C10A 118.7(4) . .
C15A N3A C11A 118.1(4) . .
C15A N3A Zn1B 122.9(3) . .
C11A N3A Zn1B 118.7(3) . .
N1A C1A C2A 121.8(4) . .
N1A C1A H1AA 119.1 . .
C2A C1A H1AA 119.1 . .
C3A C2A C1A 120.6(4) . .
C3A C2A H2AA 119.7 . .
C1A C2A H2AA 119.7 . .
C2A C3A C4A 118.0(4) . .
C2A C3A C6A 123.1(4) . .
C4A C3A C6A 119.0(4) . .
C3A C4A C5A 119.3(4) . .
C3A C4A H4AA 120.3 . .
C5A C4A H4AA 120.3 . .
N1A C5A C4A 122.4(4) . .
N1A C5A H5AA 118.8 . .
C4A C5A H5AA 118.8 . .
N2A C6A C7A 122.2(3) . .
N2A C6A C3A 114.5(4) . .
C7A C6A C3A 123.2(4) . .
C6A C7A C8A 119.8(4) . .
C6A C7A H7AA 120.1 . .
C8A C7A H7AA 120.1 . .
C9A C8A C7A 116.7(4) . .
C9A C8A C16A 120.8(3) . .
C7A C8A C16A 122.4(4) . .
C10A C9A C8A 119.8(4) . .
C10A C9A H9AA 120.1 . .
C8A C9A H9AA 120.1 . .
N2A C10A C9A 122.8(4) . .
N2A C10A C13A 115.1(4) . .
C9A C10A C13A 121.9(3) . .
N3A C11A C12A 122.3(4) . .
N3A C11A H11A 118.8 . .
C12A C11A H11A 118.8 . .
C11A C12A C13A 120.4(4) . .
C11A C12A H12A 119.8 . .
C13A C12A H12A 119.8 . .
C14A C13A C12A 116.2(4) . .
C14A C13A C10A 124.8(4) . .
C12A C13A C10A 118.8(3) . .
C15A C14A C13A 120.6(4) . .
C15A C14A H14A 119.7 . .
C13A C14A H14A 119.7 . .
N3A C15A C14A 122.4(4) . .
N3A C15A H15A 118.8 . .
C14A C15A H15A 118.8 . .
C21A C16A C17A 117.9(4) . .
C21A C16A C8A 119.3(4) . .
C17A C16A C8A 122.6(4) . .
C18A C17A C16A 121.1(4) . .
C18A C17A H17A 119.4 . .
C16A C17A H17A 119.4 . .
C17A C18A C19A 119.7(4) . .
C17A C18A H18A 120.2 . .
C19A C18A H18A 120.2 . .
C18A C19A C20A 119.8(4) . .
C18A C19A C22A 120.6(4) . .
C20A C19A C22A 119.6(4) . .
C21A C20A C19A 119.8(4) . .
C21A C20A H20A 120.1 . .
C19A C20A H20A 120.1 . .
C20A C21A C16A 121.7(4) . .
C20A C21A H21A 119.1 . .
C16A C21A H21A 119.1 . .
C27A C22A C23A 113.6(4) . .
C27A C22A C19A 123.9(5) . .
C23A C22A C19A 122.4(4) . .
F1A C23A C24A 117.4(5) . .
F1A C23A C22A 119.5(4) . .
C24A C23A C22A 123.0(5) . .
F2A C24A C25A 121.7(5) . .
F2A C24A C23A 118.8(5) . .
C25A C24A C23A 119.4(5) . .
F3A C25A C24A 120.4(6) . .
F3A C25A C26A 120.1(5) . .
C24A C25A C26A 119.5(5) . .
F4A C26A C25A 119.9(4) . .
F4A C26A C27A 119.6(5) . .
C25A C26A C27A 120.5(5) . .
F5A C27A C26A 117.0(4) . .
F5A C27A C22A 119.2(4) . .
C26A C27A C22A 123.8(5) . .
N3A Zn1B N1B 100.21(15) . .
N3A Zn1B Cl2B 108.70(10) . .
N1B Zn1B Cl2B 105.97(12) . .
N3A Zn1B Cl1B 112.48(11) . .
N1B Zn1B Cl1B 110.48(10) . .
Cl2B Zn1B Cl1B 117.43(6) . .
C5B N1B C1B 116.7(4) . .
C5B N1B Zn1B 123.0(3) . .
C1B N1B Zn1B 120.2(3) . .
C6B N2B C10B 118.2(4) . .
C11B N3B C15B 117.8(4) . .
C11B N3B Zn1C 121.4(3) . .
C15B N3B Zn1C 119.6(3) . .
C2B C1B N1B 122.0(4) . .
C2B C1B H1BA 119.0 . .
N1B C1B H1BA 119.0 . .
C1B C2B C3B 121.3(4) . .
C1B C2B H2BA 119.4 . .
C3B C2B H2BA 119.4 . .
C2B C3B C4B 114.7(4) . .
C2B C3B C6B 123.2(4) . .
C4B C3B C6B 122.0(4) . .
C5B C4B C3B 121.1(5) . .
C5B C4B H4BA 119.5 . .
C3B C4B H4BA 119.5 . .
N1B C5B C4B 124.1(4) . .
N1B C5B H5BA 118.0 . .
C4B C5B H5BA 118.0 . .
N2B C6B C7B 123.0(4) . .
N2B C6B C3B 115.7(4) . .
C7B C6B C3B 121.2(4) . .
C8B C7B C6B 119.1(5) . .
C8B C7B H7BA 120.5 . .
C6B C7B H7BA 120.5 . .
C7B C8B C9B 117.8(5) . .
C7B C8B C16B 122.1(5) . .
C9B C8B C16B 120.1(5) . .
C10B C9B C8B 119.0(5) . .
C10B C9B H9BA 120.5 . .
C8B C9B H9BA 120.5 . .
N2B C10B C9B 122.7(4) . .
N2B C10B C13B 116.8(4) . .
C9B C10B C13B 120.5(4) . .
N3B C11B C12B 124.1(4) . .
N3B C11B H11B 118.0 . .
C12B C11B H11B 118.0 . .
C13B C12B C11B 117.6(5) . .
C13B C12B H12B 121.2 . .
C11B C12B H12B 121.2 . .
C12B C13B C14B 118.0(5) . .
C12B C13B C10B 121.2(5) . .
C14B C13B C10B 120.7(4) . .
C15B C14B C13B 121.0(4) . .
C15B C14B H14B 119.5 . .
C13B C14B H14B 119.5 . .
C14B C15B N3B 121.4(4) . .
C14B C15B H15B 119.3 . .
N3B C15B H15B 119.3 . .
C21B C16B C17B 115.4(5) . .
C21B C16B C8B 122.3(5) . .
C17B C16B C8B 122.3(5) . .
C18B C17B C16B 122.2(7) . .
C18B C17B H17B 118.9 . .
C16B C17B H17B 118.9 . .
C17B C18B C19B 119.3(8) . .
C17B C18B H18B 120.3 . .
C19B C18B H18B 120.3 . .
C20B C19B C18B 119.0(6) . .
C20B C19B C22B 120.3(6) . .
C18B C19B C22B 120.6(7) . .
C19B C20B C21B 120.5(6) . .
C19B C20B H20B 119.7 . .
C21B C20B H20B 119.7 . .
C16B C21B C20B 123.0(6) . .
C16B C21B H21B 118.5 . .
C20B C21B H21B 118.5 . .
C23B C22B C27B 115.6(8) . .
C23B C22B C19B 121.8(9) . .
C27B C22B C19B 122.6(10) . .
C22B C23B C24B 127.2(11) . .
C22B C23B F1B 123.2(7) . .
C24B C23B F1B 109.6(10) . .
F2B C24B C23B 122.4(12) . .
F2B C24B C25B 128.3(9) . .
C23B C24B C25B 108.8(11) . .
C26B C25B F3B 127.3(14) . .
C26B C25B C24B 124.6(10) . .
F3B C25B C24B 107.6(12) . .
C25B C26B F4B 117.1(10) . .
C25B C26B C27B 119.1(13) . .
F4B C26B C27B 123.8(14) . .
F5B C27B C22B 119.0(8) . .
F5B C27B C26B 116.4(12) . .
C22B C27B C26B 124.5(13) . .
N3B Zn1C N1C 94.25(16) . .
N3B Zn1C Cl2C 107.83(12) . .
N1C Zn1C Cl2C 107.74(11) . .
N3B Zn1C Cl1C 111.23(11) . .
N1C Zn1C Cl1C 110.18(12) . .
Cl2C Zn1C Cl1C 122.01(7) . .
C1C N1C C5C 117.6(4) . .
C1C N1C Zn1C 120.6(3) . .
C5C N1C Zn1C 121.8(3) . .
C10C N2C C6C 117.6(4) . .
C15C N3C C11C 117.6(4) . .
C15C N3C Zn1D 118.8(3) . .
C11C N3C Zn1D 123.5(3) . .
N1C C1C C2C 122.8(4) . .
N1C C1C H1CA 118.6 . .
C2C C1C H1CA 118.6 . .
C1C C2C C3C 119.9(4) . .
C1C C2C H2CA 120.1 . .
C3C C2C H2CA 120.1 . .
C4C C3C C2C 116.3(4) . .
C4C C3C C6C 124.7(4) . .
C2C C3C C6C 119.0(4) . .
C5C C4C C3C 120.1(4) . .
C5C C4C H4CA 119.9 . .
C3C C4C H4CA 119.9 . .
N1C C5C C4C 123.3(4) . .
N1C C5C H5CA 118.4 . .
C4C C5C H5CA 118.4 . .
N2C C6C C7C 122.6(4) . .
N2C C6C C3C 114.6(4) . .
C7C C6C C3C 122.8(4) . .
C6C C7C C8C 119.0(4) . .
C6C C7C H7CA 120.5 . .
C8C C7C H7CA 120.5 . .
C9C C8C C7C 118.1(4) . .
C9C C8C C16C 120.4(5) . .
C7C C8C C16C 121.5(4) . .
C10C C9C C8C 118.6(5) . .
C10C C9C H9CA 120.7 . .
C8C C9C H9CA 120.7 . .
N2C C10C C9C 124.0(4) . .
N2C C10C C13C 112.7(4) . .
C9C C10C C13C 123.2(4) . .
C12C C11C N3C 121.5(4) . .
C12C C11C H11C 119.2 . .
N3C C11C H11C 119.2 . .
C11C C12C C13C 121.3(5) . .
C11C C12C H12C 119.4 . .
C13C C12C H12C 119.4 . .
C14C C13C C12C 116.2(4) . .
C14C C13C C10C 121.1(4) . .
C12C C13C C10C 122.6(4) . .
C15C C14C C13C 120.5(5) . .
C15C C14C H14C 119.8 . .
C13C C14C H14C 119.8 . .
N3C C15C C14C 122.9(5) . .
N3C C15C H15C 118.5 . .
C14C C15C H15C 118.5 . .
C21C C16C C17C 117.8(4) . .
C21C C16C C8C 121.2(4) . .
C17C C16C C8C 121.0(4) . .
C18C C17C C16C 120.3(4) . .
C18C C17C H17C 119.8 . .
C16C C17C H17C 119.8 . .
C17C C18C C19C 122.5(5) . .
C17C C18C H18C 118.7 . .
C19C C18C H18C 118.7 . .
C18C C19C C20C 117.0(5) . .
C18C C19C C22C 121.6(4) . .
C20C C19C C22C 121.3(4) . .
C21C C20C C19C 120.4(4) . .
C21C C20C H20C 119.8 . .
C19C C20C H20C 119.8 . .
C20C C21C C16C 121.9(4) . .
C20C C21C H21C 119.1 . .
C16C C21C H21C 119.1 . .
C23C C22C C27C 113.6(5) . .
C23C C22C C19C 124.8(5) . .
C27C C22C C19C 121.6(4) . .
C22C C23C F1C 118.1(5) . .
C22C C23C C24C 124.2(5) . .
F1C C23C C24C 117.7(5) . .
F2C C24C C25C 120.2(6) . .
F2C C24C C23C 119.6(7) . .
C25C C24C C23C 120.1(6) . .
C26C C25C F3C 122.6(6) . .
C26C C25C C24C 118.6(6) . .
F3C C25C C24C 118.7(6) . .
C25C C26C F4C 119.7(5) . .
C25C C26C C27C 121.2(6) . .
F4C C26C C27C 119.1(6) . .
F5C C27C C26C 117.1(5) . .
F5C C27C C22C 120.6(5) . .
C26C C27C C22C 122.2(5) . .
N3C Zn1D N1D 104.56(14) . .
N3C Zn1D Cl2D 114.27(12) . .
N1D Zn1D Cl2D 106.35(12) . .
N3C Zn1D Cl1D 105.04(11) . .
N1D Zn1D Cl1D 104.87(13) . .
Cl2D Zn1D Cl1D 120.33(6) . .
C1D N1D C5D 117.8(4) . .
C1D N1D Zn1D 122.3(3) . .
C5D N1D Zn1D 119.5(3) . .
C6D N2D C10D 118.9(4) . .
C15D N3D C11D 118.7(4) . .
C15D N3D Zn1A 121.4(3) . 1_554
C11D N3D Zn1A 119.9(3) . 1_554
N1D C1D C2D 123.6(5) . .
N1D C1D H1DA 118.2 . .
C2D C1D H1DA 118.2 . .
C1D C2D C3D 119.8(5) . .
C1D C2D H2DA 120.1 . .
C3D C2D H2DA 120.1 . .
C4D C3D C2D 116.3(5) . .
C4D C3D C6D 121.0(4) . .
C2D C3D C6D 122.7(4) . .
C5D C4D C3D 119.9(5) . .
C5D C4D H4DA 120.1 . .
C3D C4D H4DA 120.1 . .
N1D C5D C4D 122.4(5) . .
N1D C5D H5DA 118.8 . .
C4D C5D H5DA 118.8 . .
N2D C6D C7D 120.8(4) . .
N2D C6D C3D 117.0(4) . .
C7D C6D C3D 122.1(4) . .
C8D C7D C6D 121.9(4) . .
C8D C7D H7DA 119.1 . .
C6D C7D H7DA 119.1 . .
C7D C8D C9D 116.7(4) . .
C7D C8D C16D 123.0(4) . .
C9D C8D C16D 120.2(4) . .
C10D C9D C8D 118.5(4) . .
C10D C9D H9DA 120.7 . .
C8D C9D H9DA 120.7 . .
N2D C10D C9D 122.8(4) . .
N2D C10D C13D 115.9(4) . .
C9D C10D C13D 121.4(4) . .
N3D C11D C12D 120.9(5) . .
N3D C11D H11D 119.5 . .
C12D C11D H11D 119.5 . .
C13D C12D C11D 119.6(5) . .
C13D C12D H12D 120.2 . .
C11D C12D H12D 120.2 . .
C12D C13D C14D 118.6(4) . .
C12D C13D C10D 120.2(4) . .
C14D C13D C10D 121.2(4) . .
C13D C14D C15D 118.9(4) . .
C13D C14D H14D 120.6 . .
C15D C14D H14D 120.6 . .
N3D C15D C14D 123.2(4) . .
N3D C15D H15D 118.4 . .
C14D C15D H15D 118.4 . .
C21D C16D C17D 117.6(4) . .
C21D C16D C8D 123.0(4) . .
C17D C16D C8D 119.4(4) . .
C18D C17D C16D 121.2(4) . .
C18D C17D H17D 119.4 . .
C16D C17D H17D 119.4 . .
C17D C18D C19D 120.1(4) . .
C17D C18D H18D 120.0 . .
C19D C18D H18D 120.0 . .
C20D C19D C18D 119.2(5) . .
C20D C19D C22D 122.2(4) . .
C18D C19D C22D 118.5(4) . .
C19D C20D C21D 120.9(5) . .
C19D C20D H20D 119.5 . .
C21D C20D H20D 119.5 . .
C20D C21D C16D 120.9(5) . .
C20D C21D H21D 119.6 . .
C16D C21D H21D 119.6 . .
C27D C22D C23D 116.7(5) . .
C27D C22D C19D 121.3(5) . .
C23D C22D C19D 122.0(4) . .
F1D C23D C22D 121.4(5) . .
F1D C23D C24D 117.6(5) . .
C22D C23D C24D 120.9(5) . .
C25D C24D F2D 119.7(5) . .
C25D C24D C23D 120.8(5) . .
F2D C24D C23D 119.4(5) . .
F3D C25D C24D 119.5(5) . .
F3D C25D C26D 120.7(5) . .
C24D C25D C26D 119.8(5) . .
F4D C26D C25D 119.4(5) . .
F4D C26D C27D 121.7(5) . .
C25D C26D C27D 118.8(5) . .
F5D C27D C22D 120.2(4) . .
F5D C27D C26D 116.9(4) . .
C22D C27D C26D 122.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1A N1A 2.043(3) .
Zn1A N3D 2.068(4) 1_556
Zn1A Cl1A 2.2133(14) .
Zn1A Cl2A 2.2221(16) .
N1A C1A 1.343(6) .
N1A C5A 1.346(6) .
N2A C6A 1.331(6) .
N2A C10A 1.342(5) .
N3A C15A 1.335(6) .
N3A C11A 1.342(5) .
N3A Zn1B 2.057(4) .
C1A C2A 1.380(6) .
C1A H1AA 0.9500 .
C2A C3A 1.371(7) .
C2A H2AA 0.9500 .
C3A C4A 1.376(7) .
C3A C6A 1.501(5) .
C4A C5A 1.390(6) .
C4A H4AA 0.9500 .
C5A H5AA 0.9500 .
C6A C7A 1.386(6) .
C7A C8A 1.419(5) .
C7A H7AA 0.9500 .
C8A C9A 1.388(6) .
C8A C16A 1.476(6) .
C9A C10A 1.384(6) .
C9A H9AA 0.9500 .
C10A C13A 1.492(6) .
C11A C12A 1.366(7) .
C11A H11A 0.9500 .
C12A C13A 1.393(6) .
C12A H12A 0.9500 .
C13A C14A 1.390(6) .
C14A C15A 1.367(7) .
C14A H14A 0.9500 .
C15A H15A 0.9500 .
C16A C21A 1.398(6) .
C16A C17A 1.406(6) .
C17A C18A 1.385(6) .
C17A H17A 0.9500 .
C18A C19A 1.395(6) .
C18A H18A 0.9500 .
C19A C20A 1.403(6) .
C19A C22A 1.477(6) .
C20A C21A 1.369(6) .
C20A H20A 0.9500 .
C21A H21A 0.9500 .
C22A C27A 1.375(6) .
C22A C23A 1.413(7) .
C23A F1A 1.343(6) .
C23A C24A 1.392(7) .
C24A F2A 1.334(7) .
C24A C25A 1.351(8) .
C25A F3A 1.336(6) .
C25A C26A 1.365(9) .
C26A F4A 1.353(6) .
C26A C27A 1.367(7) .
C27A F5A 1.358(6) .
Zn1B N1B 2.068(4) .
Zn1B Cl2B 2.2125(13) .
Zn1B Cl1B 2.2187(13) .
N1B C5B 1.319(6) .
N1B C1B 1.369(6) .
N2B C6B 1.332(6) .
N2B C10B 1.354(6) .
N3B C11B 1.314(7) .
N3B C15B 1.367(6) .
N3B Zn1C 2.038(4) .
C1B C2B 1.366(7) .
C1B H1BA 0.9500 .
C2B C3B 1.399(7) .
C2B H2BA 0.9500 .
C3B C4B 1.400(7) .
C3B C6B 1.488(7) .
C4B C5B 1.354(7) .
C4B H4BA 0.9500 .
C5B H5BA 0.9500 .
C6B C7B 1.398(7) .
C7B C8B 1.397(7) .
C7B H7BA 0.9500 .
C8B C9B 1.409(7) .
C8B C16B 1.496(7) .
C9B C10B 1.389(7) .
C9B H9BA 0.9500 .
C10B C13B 1.492(7) .
C11B C12B 1.393(8) .
C11B H11B 0.9500 .
C12B C13B 1.384(6) .
C12B H12B 0.9500 .
C13B C14B 1.387(7) .
C14B C15B 1.348(7) .
C14B H14B 0.9500 .
C15B H15B 0.9500 .
C16B C21B 1.364(8) .
C16B C17B 1.411(9) .
C17B C18B 1.350(10) .
C17B H17B 0.9500 .
C18B C19B 1.407(11) .
C18B H18B 0.9500 .
C19B C20B 1.343(9) .
C19B C22B 1.492(8) .
C20B C21B 1.368(8) .
C20B H20B 0.9500 .
C21B H21B 0.9500 .
C22B C23B 1.342(14) .
C22B C27B 1.363(16) .
C23B C24B 1.447(11) .
C23B F1B 1.476(13) .
C24B F2B 1.310(14) .
C24B C25B 1.516(19) .
C25B C26B 1.272(17) .
C25B F3B 1.350(11) .
C26B F4B 1.276(13) .
C26B C27B 1.382(12) .
C27B F5B 1.312(14) .
Zn1C N1C 2.076(4) .
Zn1C Cl2C 2.2114(15) .
Zn1C Cl1C 2.2115(14) .
N1C C1C 1.323(5) .
N1C C5C 1.338(6) .
N2C C10C 1.332(6) .
N2C C6C 1.364(5) .
N3C C15C 1.329(6) .
N3C C11C 1.360(6) .
N3C Zn1D 2.052(3) .
C1C C2C 1.364(7) .
C1C H1CA 0.9500 .
C2C C3C 1.399(6) .
C2C H2CA 0.9500 .
C3C C4C 1.385(6) .
C3C C6C 1.490(7) .
C4C C5C 1.350(7) .
C4C H4CA 0.9500 .
C5C H5CA 0.9500 .
C6C C7C 1.378(6) .
C7C C8C 1.406(7) .
C7C H7CA 0.9500 .
C8C C9C 1.404(6) .
C8C C16C 1.478(7) .
C9C C10C 1.374(7) .
C9C H9CA 0.9500 .
C10C C13C 1.510(5) .
C11C C12C 1.355(6) .
C11C H11C 0.9500 .
C12C C13C 1.392(7) .
C12C H12C 0.9500 .
C13C C14C 1.377(7) .
C14C C15C 1.367(6) .
C14C H14C 0.9500 .
C15C H15C 0.9500 .
C16C C21C 1.393(6) .
C16C C17C 1.401(7) .
C17C C18C 1.375(7) .
C17C H17C 0.9500 .
C18C C19C 1.384(7) .
C18C H18C 0.9500 .
C19C C20C 1.423(7) .
C19C C22C 1.464(7) .
C20C C21C 1.370(7) .
C20C H20C 0.9500 .
C21C H21C 0.9500 .
C22C C23C 1.366(8) .
C22C C27C 1.412(7) .
C23C F1C 1.369(6) .
C23C C24C 1.378(8) .
C24C F2C 1.349(8) .
C24C C25C 1.366(10) .
C25C C26C 1.338(10) .
C25C F3C 1.353(7) .
C26C F4C 1.367(7) .
C26C C27C 1.385(8) .
C27C F5C 1.318(7) .
Zn1D N1D 2.077(4) .
Zn1D Cl2D 2.2049(14) .
Zn1D Cl1D 2.2082(14) .
N1D C1D 1.317(6) .
N1D C5D 1.347(6) .
N2D C6D 1.328(6) .
N2D C10D 1.339(6) .
N3D C15D 1.327(6) .
N3D C11D 1.329(7) .
N3D Zn1A 2.068(4) 1_554
C1D C2D 1.367(7) .
C1D H1DA 0.9500 .
C2D C3D 1.398(7) .
C2D H2DA 0.9500 .
C3D C4D 1.396(7) .
C3D C6D 1.475(7) .
C4D C5D 1.378(7) .
C4D H4DA 0.9500 .
C5D H5DA 0.9500 .
C6D C7D 1.384(6) .
C7D C8D 1.355(7) .
C7D H7DA 0.9500 .
C8D C9D 1.419(6) .
C8D C16D 1.490(7) .
C9D C10D 1.377(6) .
C9D H9DA 0.9500 .
C10D C13D 1.503(6) .
C11D C12D 1.413(8) .
C11D H11D 0.9500 .
C12D C13D 1.365(7) .
C12D H12D 0.9500 .
C13D C14D 1.373(7) .
C14D C15D 1.380(7) .
C14D H14D 0.9500 .
C15D H15D 0.9500 .
C16D C21D 1.398(7) .
C16D C17D 1.401(6) .
C17D C18D 1.386(7) .
C17D H17D 0.9500 .
C18D C19D 1.390(7) .
C18D H18D 0.9500 .
C19D C20D 1.379(7) .
C19D C22D 1.496(7) .
C20D C21D 1.381(7) .
C20D H20D 0.9500 .
C21D H21D 0.9500 .
C22D C27D 1.382(6) .
C22D C23D 1.386(7) .
C23D F1D 1.336(6) .
C23D C24D 1.390(8) .
C24D C25D 1.365(9) .
C24D F2D 1.368(7) .
C25D F3D 1.352(6) .
C25D C26D 1.374(9) .
C26D F4D 1.328(6) .
C26D C27D 1.387(7) .
C27D F5D 1.345(6) .
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
1 -0.022 -0.005 -0.024 2993.4 1182.3
