#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:29:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180508 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/77/7217728.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_7217728
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         'C170 H125 Cl20 N12 O4 Zn4'
_chemical_formula_sum            'C170 H125 Cl20 N12 O4 Zn4'
_chemical_formula_weight         3370.51
_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                95.414(6)
_cell_angle_beta                 95.480(6)
_cell_angle_gamma                92.935(5)
_cell_formula_units_Z            2
_cell_length_a                   14.3701(12)
_cell_length_b                   22.089(2)
_cell_length_c                   26.512(3)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.64
_cell_measurement_theta_min      3.10
_cell_volume                     8324.2(14)
_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 0.976
_diffrn_measured_fraction_theta_max 0.956
_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  0.0600
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            76749
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.105
_diffrn_reflns_theta_min         2.013
_exptl_absorpt_coefficient_mu    4.051
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_description       block
_exptl_crystal_F_000             3570
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
This equates 0.5 molecules of C16H10 + 6 C6H4Cl2 + 2 MeOH + 2 water per
formula unit.
;
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1333
_refine_ls_number_reflns         29093
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.1261P)²] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1933
_refine_ls_wR_factor_ref         0.2079
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19792
_reflns_number_total             29093
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce00783b2.cif
_cod_data_source_block           squeeze_(ZnCl2(1))n
_cod_depositor_comments
'Adding full bibliography for 7217724--7217729.cif.'
_cod_original_cell_volume        8324.2(13)
_cod_database_code               7217728
#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   0.417
_shelx_estimated_absorpt_t_max   0.816
_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
Zn1 Zn 1.66649(4) 0.51016(2) 1.23486(2) 0.04526(16) Uani 1 1 d . .
Zn2 Zn 1.84191(3) 0.49975(2) 0.76744(2) 0.03599(13) Uani 1 1 d . .
Zn3 Zn 1.03558(4) 0.25941(3) 0.68982(2) 0.04633(15) Uani 1 1 d . .
Zn4 Zn 0.88557(3) 0.23598(2) 0.22262(2) 0.03902(14) Uani 1 1 d . .
Cl1 Cl 1.76105(9) 0.53316(5) 1.30659(5) 0.0568(3) Uani 1 1 d . .
Cl2 Cl 1.56195(10) 0.57398(6) 1.21189(8) 0.0876(6) Uani 1 1 d . .
Cl3 Cl 1.75204(7) 0.57738(5) 0.77599(5) 0.0506(3) Uani 1 1 d . .
Cl4 Cl 1.96626(7) 0.50592(5) 0.72314(4) 0.0495(2) Uani 1 1 d . .
Cl5 Cl 1.04890(11) 0.31745(8) 0.76389(5) 0.0786(5) Uani 1 1 d . .
Cl6 Cl 0.94880(10) 0.17302(7) 0.67952(7) 0.0830(5) Uani 1 1 d . .
Cl7 Cl 0.86761(8) 0.29603(5) 0.16053(4) 0.0533(3) Uani 1 1 d . .
Cl8 Cl 0.79811(8) 0.15237(5) 0.22652(5) 0.0568(3) Uani 1 1 d . .
N1A N 1.7523(2) 0.49108(15) 1.17872(13) 0.0397(7) Uani 1 1 d . .
N2A N 1.9072(2) 0.44004(14) 1.02157(13) 0.0358(7) Uani 1 1 d . .
N3A N 1.8851(2) 0.47834(15) 0.83964(13) 0.0396(7) Uani 1 1 d . .
C1A C 1.8376(3) 0.47356(17) 1.19230(16) 0.0377(8) Uani 1 1 d . .
H1AA H 1.8596 0.4773 1.2275 0.045 Uiso 1 1 calc R U
C2A C 1.8951(3) 0.45036(18) 1.15778(15) 0.0365(8) Uani 1 1 d . .
H2AA H 1.9551 0.4376 1.1690 0.044 Uiso 1 1 calc R U
C3A C 1.8646(3) 0.44583(18) 1.10638(16) 0.0362(8) Uani 1 1 d . .
C4A C 1.7766(3) 0.4663(2) 1.09247(19) 0.0494(10) Uani 1 1 d . .
H4AA H 1.7544 0.4664 1.0575 0.059 Uiso 1 1 calc R U
C5A C 1.7224(3) 0.4862(2) 1.12959(18) 0.0470(10) Uani 1 1 d . .
H5AA H 1.6607 0.4970 1.1197 0.056 Uiso 1 1 calc R U
C6A C 1.9259(3) 0.42142(18) 1.06809(15) 0.0363(8) Uani 1 1 d . .
C7A C 1.9943(3) 0.38197(19) 1.07930(16) 0.0392(9) Uani 1 1 d . .
H7AA H 2.0048 0.3698 1.1127 0.047 Uiso 1 1 calc R U
C8A C 2.0482(3) 0.35996(19) 1.04130(16) 0.0408(9) Uani 1 1 d . .
C9A C 2.0301(3) 0.38034(19) 0.99323(16) 0.0404(9) Uani 1 1 d . .
H9AA H 2.0666 0.3677 0.9665 0.049 Uiso 1 1 calc R U
C10A C 1.9593(3) 0.41889(18) 0.98478(15) 0.0373(8) Uani 1 1 d . .
C11A C 1.8452(3) 0.49996(17) 0.87955(16) 0.0385(8) Uani 1 1 d . .
H11A H 1.7994 0.5291 0.8756 0.046 Uiso 1 1 calc R U
C12A C 1.8685(3) 0.4811(2) 0.92729(16) 0.0404(9) Uani 1 1 d . .
H12A H 1.8389 0.4976 0.9556 0.048 Uiso 1 1 calc R U
C13A C 1.9337(3) 0.43901(17) 0.93395(16) 0.0365(8) Uani 1 1 d . .
C14A C 1.9752(3) 0.41595(19) 0.89129(15) 0.0395(9) Uani 1 1 d . .
H14A H 2.0210 0.3866 0.8942 0.047 Uiso 1 1 calc R U
C15A C 1.9483(3) 0.43663(19) 0.84429(16) 0.0407(9) Uani 1 1 d . .
H15A H 1.9756 0.4207 0.8150 0.049 Uiso 1 1 calc R U
C16A C 2.1239(3) 0.3178(2) 1.05101(17) 0.0444(9) Uani 1 1 d . .
C17A C 2.1759(3) 0.3207(2) 1.09848(17) 0.0458(10) Uani 1 1 d . .
H17A H 2.1626 0.3494 1.1255 0.055 Uiso 1 1 calc R U
C18A C 2.2474(3) 0.2815(3) 1.10605(18) 0.0582(12) Uani 1 1 d . .
H18A H 2.2823 0.2835 1.1385 0.070 Uiso 1 1 calc R U
C19A C 2.2690(4) 0.2394(3) 1.0670(2) 0.0645(14) Uani 1 1 d . .
C20A C 2.2147(4) 0.2370(2) 1.0194(2) 0.0606(13) Uani 1 1 d . .
H20A H 2.2288 0.2091 0.9921 0.073 Uiso 1 1 calc R U
C21A C 2.1434(4) 0.2735(3) 1.0121(2) 0.0599(13) Uani 1 1 d . .
H21A H 2.1058 0.2693 0.9804 0.072 Uiso 1 1 calc R U
C22A C 2.3466(5) 0.1961(4) 1.0736(2) 0.086(2) Uani 1 1 d . .
C23A C 2.4355(5) 0.2136(4) 1.0845(2) 0.089(2) Uani 1 1 d . U
C24A C 2.4665(4) 0.2771(5) 1.0902(2) 0.096(2) Uani 1 1 d . U
H24A H 2.4190 0.3051 1.0867 0.115 Uiso 1 1 calc R U
C25A C 2.5571(5) 0.3019(6) 1.1001(3) 0.134(3) Uani 1 1 d D U
H25A H 2.5729 0.3445 1.1031 0.161 Uiso 1 1 calc R U
C26A C 2.6309(5) 0.2530(6) 1.1060(3) 0.124(3) Uani 1 1 d D U
H26A H 2.6958 0.2647 1.1125 0.149 Uiso 1 1 calc R U
C27A C 2.5996(6) 0.1920(7) 1.1017(3) 0.132(3) Uani 1 1 d . U
H27A H 2.6447 0.1629 1.1078 0.158 Uiso 1 1 calc R U
C28A C 2.5071(6) 0.1707(6) 1.0889(2) 0.110(3) Uani 1 1 d . .
C29A C 2.4724(8) 0.1076(6) 1.0798(4) 0.126(4) Uani 1 1 d . .
H29A H 2.5172 0.0775 1.0822 0.152 Uiso 1 1 calc R U
C30A C 2.3884(9) 0.0891(5) 1.0689(3) 0.127(4) Uani 1 1 d . .
H30A H 2.3686 0.0471 1.0636 0.152 Uiso 1 1 calc R U
C31A C 2.3267(7) 0.1351(4) 1.0651(3) 0.109(3) Uani 1 1 d . .
H31A H 2.2628 0.1223 1.0555 0.131 Uiso 1 1 calc R U
N1B N 1.7667(2) 0.42086(14) 0.74195(13) 0.0352(7) Uani 1 1 d . .
N2B N 1.5188(2) 0.26007(14) 0.68825(13) 0.0359(7) Uani 1 1 d . .
N3B N 1.1700(2) 0.24550(15) 0.67221(14) 0.0392(7) Uani 1 1 d . .
C1B C 1.8092(3) 0.3721(2) 0.72265(19) 0.0490(10) Uani 1 1 d . .
H1BA H 1.8743 0.3762 0.7189 0.059 Uiso 1 1 calc R U
C2B C 1.7621(3) 0.31708(17) 0.70834(17) 0.0417(9) Uani 1 1 d . .
H2BA H 1.7943 0.2833 0.6957 0.050 Uiso 1 1 calc R U
C3B C 1.6673(3) 0.31106(17) 0.71242(15) 0.0352(8) Uani 1 1 d . .
C4B C 1.6241(3) 0.36108(17) 0.73317(16) 0.0386(8) Uani 1 1 d . .
H4BA H 1.5592 0.3581 0.7375 0.046 Uiso 1 1 calc R U
C5B C 1.6763(3) 0.41474(17) 0.74728(15) 0.0354(8) Uani 1 1 d . .
H5BA H 1.6464 0.4488 0.7614 0.043 Uiso 1 1 calc R U
C6B C 1.6088(3) 0.25334(17) 0.69534(15) 0.0358(8) Uani 1 1 d . .
C7B C 1.6478(3) 0.19714(18) 0.68723(16) 0.0388(9) Uani 1 1 d . .
H7BA H 1.7137 0.1943 0.6929 0.047 Uiso 1 1 calc R U
C8B C 1.5910(3) 0.14646(17) 0.67120(15) 0.0365(8) Uani 1 1 d . .
C9B C 1.4939(3) 0.15355(17) 0.66220(15) 0.0353(8) Uani 1 1 d . .
H9BA H 1.4522 0.1195 0.6497 0.042 Uiso 1 1 calc R U
C10B C 1.4595(3) 0.21146(16) 0.67195(14) 0.0331(8) Uani 1 1 d . .
C11B C 1.2367(3) 0.28943(19) 0.68816(17) 0.0424(9) Uani 1 1 d . .
H11B H 1.2190 0.3282 0.7013 0.051 Uiso 1 1 calc R U
C12B C 1.3313(3) 0.27991(17) 0.68610(16) 0.0361(8) Uani 1 1 d . .
H12B H 1.3771 0.3123 0.6967 0.043 Uiso 1 1 calc R U
C13B C 1.3587(3) 0.22233(16) 0.66824(15) 0.0358(8) Uani 1 1 d . .
C14B C 1.2881(3) 0.17873(17) 0.65031(18) 0.0421(9) Uani 1 1 d . .
H14B H 1.3032 0.1399 0.6359 0.051 Uiso 1 1 calc R U
C15B C 1.1965(3) 0.19119(18) 0.65315(17) 0.0419(9) Uani 1 1 d . .
H15B H 1.1494 0.1601 0.6411 0.050 Uiso 1 1 calc R U
C16B C 1.6309(3) 0.08691(18) 0.66245(17) 0.0388(9) Uani 1 1 d . .
C17B C 1.7032(3) 0.07149(18) 0.69748(17) 0.0402(9) Uani 1 1 d . .
H17B H 1.7245 0.0993 0.7263 0.048 Uiso 1 1 calc R U
C18B C 1.7441(3) 0.01566(18) 0.69037(17) 0.0421(9) Uani 1 1 d . .
H18B H 1.7925 0.0056 0.7146 0.050 Uiso 1 1 calc R U
C19B C 1.7141(3) -0.02554(18) 0.64769(17) 0.0417(9) Uani 1 1 d . .
C20B C 1.6424(3) -0.0103(2) 0.61403(18) 0.0471(10) Uani 1 1 d . .
H20B H 1.6207 -0.0381 0.5852 0.056 Uiso 1 1 calc R U
C21B C 1.6010(3) 0.04490(18) 0.62127(17) 0.0413(9) Uani 1 1 d . .
H21B H 1.5513 0.0540 0.5975 0.050 Uiso 1 1 calc R U
C22B C 1.7562(4) -0.0862(2) 0.63991(19) 0.0575(13) Uani 1 1 d . .
C23B C 1.8503(5) -0.0953(3) 0.6440(2) 0.0707(16) Uani 1 1 d . .
C24B C 1.9197(4) -0.0471(4) 0.6546(2) 0.0772(19) Uani 1 1 d . .
H24B H 1.9010 -0.0065 0.6594 0.093 Uiso 1 1 calc R U
C25B C 2.0145(5) -0.0574(5) 0.6583(3) 0.115(3) Uani 1 1 d . U
H25B H 2.0606 -0.0244 0.6644 0.137 Uiso 1 1 calc R U
C26B C 2.0406(5) -0.1196(4) 0.6527(2) 0.094(2) Uani 1 1 d . U
H26B H 2.1049 -0.1282 0.6567 0.113 Uiso 1 1 calc R U
C27B C 1.9722(6) -0.1672(4) 0.6414(3) 0.094(2) Uani 1 1 d . U
H27B H 1.9911 -0.2078 0.6372 0.113 Uiso 1 1 calc R U
C28B C 1.8805(6) -0.1576(4) 0.6364(2) 0.090(2) Uani 1 1 d . U
C29B C 1.8135(6) -0.2041(3) 0.6273(3) 0.091(2) Uani 1 1 d . U
H29B H 1.8333 -0.2446 0.6239 0.109 Uiso 1 1 calc R U
C30B C 1.7162(6) -0.1962(3) 0.6227(3) 0.089(2) Uani 1 1 d . .
H30B H 1.6711 -0.2296 0.6155 0.107 Uiso 1 1 calc R U
C31B C 1.6914(6) -0.1374(3) 0.6293(3) 0.086(2) Uani 1 1 d . .
H31B H 1.6266 -0.1303 0.6266 0.103 Uiso 1 1 calc R U
N1C N 0.9865(2) 0.31158(16) 0.63539(14) 0.0435(8) Uani 1 1 d . .
N2C N 0.8859(2) 0.37949(16) 0.46665(13) 0.0403(7) Uani 1 1 d . .
N3C N 0.8678(2) 0.29330(16) 0.28661(14) 0.0419(8) Uani 1 1 d . .
C1C C 0.9422(3) 0.2858(2) 0.59185(19) 0.0532(11) Uani 1 1 d . .
H1CA H 0.9305 0.2428 0.5883 0.064 Uiso 1 1 calc R U
C2C C 0.9125(3) 0.3168(2) 0.55198(19) 0.0491(10) Uani 1 1 d . .
H2CA H 0.8828 0.2953 0.5215 0.059 Uiso 1 1 calc R U
C3C C 0.9257(3) 0.3808(2) 0.55598(18) 0.0461(10) Uani 1 1 d . .
C4C C 0.9692(3) 0.4071(2) 0.60144(18) 0.0486(10) Uani 1 1 d . .
H4CA H 0.9785 0.4502 0.6064 0.058 Uiso 1 1 calc R U
C5C C 0.9998(3) 0.3738(2) 0.64014(18) 0.0463(10) Uani 1 1 d . .
H5CA H 1.0308 0.3942 0.6708 0.056 Uiso 1 1 calc R U
C6C C 0.8965(3) 0.4136(2) 0.51284(16) 0.0427(9) Uani 1 1 d . .
C7C C 0.8839(3) 0.4746(2) 0.51734(17) 0.0450(9) Uani 1 1 d . .
H7CA H 0.8913 0.4970 0.5500 0.054 Uiso 1 1 calc R U
C8C C 0.8599(3) 0.5045(2) 0.47350(17) 0.0478(10) Uani 1 1 d . .
C9C C 0.8518(3) 0.4700(2) 0.42762(17) 0.0440(9) Uani 1 1 d . .
H9CA H 0.8361 0.4886 0.3973 0.053 Uiso 1 1 calc R U
C10C C 0.8662(3) 0.4080(2) 0.42479(16) 0.0447(10) Uani 1 1 d . .
C11C C 0.8444(3) 0.2704(2) 0.32901(17) 0.0438(9) Uani 1 1 d . .
H11C H 0.8280 0.2281 0.3280 0.053 Uiso 1 1 calc R U
C12C C 0.8435(3) 0.3074(2) 0.37470(18) 0.0488(10) Uani 1 1 d . .
H12C H 0.8300 0.2897 0.4047 0.059 Uiso 1 1 calc R U
C13C C 0.8621(3) 0.36903(19) 0.37629(17) 0.0443(9) Uani 1 1 d . .
C14C C 0.8814(3) 0.3925(2) 0.33106(17) 0.0485(10) Uani 1 1 d . .
H14C H 0.8912 0.4352 0.3298 0.058 Uiso 1 1 calc R U
C15C C 0.8861(3) 0.3530(2) 0.28861(18) 0.0471(10) Uani 1 1 d . .
H15C H 0.9034 0.3693 0.2587 0.057 Uiso 1 1 calc R U
C16C C 0.8429(3) 0.5699(2) 0.47772(16) 0.0470(10) Uani 1 1 d . .
C17C C 0.7859(4) 0.5947(2) 0.43953(18) 0.0530(11) Uani 1 1 d . .
H17C H 0.7557 0.5684 0.4117 0.064 Uiso 1 1 calc R U
C18C C 0.7730(4) 0.6567(2) 0.44184(18) 0.0528(11) Uani 1 1 d . .
H18C H 0.7351 0.6723 0.4153 0.063 Uiso 1 1 calc R U
C19C C 0.8154(4) 0.6966(2) 0.48299(19) 0.0551(12) Uani 1 1 d . .
C20C C 0.8706(3) 0.6723(2) 0.52003(18) 0.0482(10) Uani 1 1 d . .
H20C H 0.9010 0.6987 0.5478 0.058 Uiso 1 1 calc R U
C21C C 0.8838(3) 0.6090(2) 0.51810(19) 0.0491(10) Uani 1 1 d . .
H21C H 0.9212 0.5935 0.5449 0.059 Uiso 1 1 calc R U
C22C C 0.8016(4) 0.7625(2) 0.48535(18) 0.0530(11) Uani 1 1 d . .
C23C C 0.7100(3) 0.7855(2) 0.48088(16) 0.0469(10) Uani 1 1 d . .
C24C C 0.6280(3) 0.7481(2) 0.47817(19) 0.0527(11) Uani 1 1 d . .
H24C H 0.6330 0.7055 0.4793 0.063 Uiso 1 1 calc R U
C25C C 0.5394(4) 0.7708(2) 0.4739(2) 0.0619(13) Uani 1 1 d . .
H25C H 0.4849 0.7443 0.4730 0.074 Uiso 1 1 calc R U
C26C C 0.5319(4) 0.8340(2) 0.4709(2) 0.0659(14) Uani 1 1 d . .
H26C H 0.4721 0.8503 0.4660 0.079 Uiso 1 1 calc R U
C27C C 0.6108(4) 0.8711(2) 0.4749(2) 0.0611(13) Uani 1 1 d . .
H27C H 0.6052 0.9137 0.4741 0.073 Uiso 1 1 calc R U
C28C C 0.7017(4) 0.8486(2) 0.4805(2) 0.0578(12) Uani 1 1 d . .
C29C C 0.7800(4) 0.8881(2) 0.4851(2) 0.0685(15) Uani 1 1 d . .
H29C H 0.7731 0.9306 0.4848 0.082 Uiso 1 1 calc R U
C30C C 0.8693(4) 0.8662(3) 0.4902(3) 0.0789(17) Uani 1 1 d . .
H30C H 0.9237 0.8931 0.4938 0.095 Uiso 1 1 calc R U
C31C C 0.8761(4) 0.8016(3) 0.4897(2) 0.0655(13) Uani 1 1 d . .
H31C H 0.9366 0.7860 0.4925 0.079 Uiso 1 1 calc R U
N1D N 1.0262(2) 0.21864(15) 0.23056(13) 0.0368(7) Uani 1 1 d . .
N2D N 1.3717(2) 0.24863(14) 0.23070(13) 0.0356(7) Uani 1 1 d . .
N3D N 1.6018(2) 0.42395(15) 0.23246(16) 0.0459(9) Uani 1 1 d . .
C1D C 1.0872(3) 0.26688(19) 0.22969(19) 0.0473(10) Uani 1 1 d . .
H1DA H 1.0643 0.3062 0.2275 0.057 Uiso 1 1 calc R U
C2D C 1.1823(3) 0.25995(18) 0.23189(18) 0.0418(9) Uani 1 1 d . .
H2DA H 1.2238 0.2950 0.2326 0.050 Uiso 1 1 calc R U
C3D C 1.2185(3) 0.20352(16) 0.23314(15) 0.0333(8) Uani 1 1 d . .
C4D C 1.1534(3) 0.15482(18) 0.23411(17) 0.0404(9) Uani 1 1 d . .
H4DA H 1.1741 0.1148 0.2359 0.049 Uiso 1 1 calc R U
C5D C 1.0575(3) 0.16452(19) 0.23244(17) 0.0424(9) Uani 1 1 d . .
H5DA H 1.0141 0.1306 0.2327 0.051 Uiso 1 1 calc R U
C6D C 1.3205(3) 0.19672(17) 0.23152(15) 0.0341(8) Uani 1 1 d . .
C7D C 1.3620(3) 0.14058(17) 0.23058(16) 0.0369(8) Uani 1 1 d . .
H7DA H 1.3247 0.1043 0.2327 0.044 Uiso 1 1 calc R U
C8D C 1.4573(3) 0.13775(17) 0.22658(16) 0.0354(8) Uani 1 1 d . .
C9D C 1.5097(3) 0.19297(17) 0.22545(17) 0.0391(9) Uani 1 1 d . .
H9DA H 1.5754 0.1937 0.2235 0.047 Uiso 1 1 calc R U
C10D C 1.4633(3) 0.24611(17) 0.22729(16) 0.0348(8) Uani 1 1 d . .
C11D C 1.5097(3) 0.41529(18) 0.2302(2) 0.0521(12) Uani 1 1 d . .
H11D H 1.4736 0.4501 0.2299 0.063 Uiso 1 1 calc R U
C12D C 1.4632(3) 0.3594(2) 0.2283(2) 0.0530(12) Uani 1 1 d . .
H12D H 1.3968 0.3561 0.2266 0.064 Uiso 1 1 calc R U
C13D C 1.5136(3) 0.30765(17) 0.22885(17) 0.0392(9) Uani 1 1 d . .
C14D C 1.6120(3) 0.31639(18) 0.2303(2) 0.0477(11) Uani 1 1 d . .
H14D H 1.6505 0.2827 0.2305 0.057 Uiso 1 1 calc R U
C15D C 1.6501(3) 0.37376(18) 0.2314(2) 0.0531(12) Uani 1 1 d . .
H15D H 1.7161 0.3788 0.2315 0.064 Uiso 1 1 calc R U
C16D C 1.5040(3) 0.07955(16) 0.22512(17) 0.0377(8) Uani 1 1 d . .
C17D C 1.4741(3) 0.03241(17) 0.25198(17) 0.0409(9) Uani 1 1 d . .
H17D H 1.4222 0.0373 0.2714 0.049 Uiso 1 1 calc R U
C18D C 1.5190(3) -0.02186(17) 0.25087(17) 0.0427(9) Uani 1 1 d . .
H18D H 1.4980 -0.0536 0.2697 0.051 Uiso 1 1 calc R U
C19D C 1.5961(3) -0.03008(17) 0.22176(16) 0.0370(8) Uani 1 1 d . .
C20D C 1.6264(3) 0.01741(18) 0.19715(17) 0.0417(9) Uani 1 1 d . .
H20D H 1.6799 0.0131 0.1790 0.050 Uiso 1 1 calc R U
C21D C 1.5827(3) 0.07110(18) 0.19753(17) 0.0401(9) Uani 1 1 d . .
H21D H 1.6053 0.1028 0.1792 0.048 Uiso 1 1 calc R U
C22D C 1.6472(3) -0.08748(18) 0.22047(17) 0.0415(9) Uani 1 1 d . .
C23D C 1.5966(3) -0.14712(18) 0.20684(17) 0.0462(10) Uani 1 1 d . .
C24D C 1.5005(3) -0.1549(2) 0.19393(19) 0.0520(11) Uani 1 1 d . .
H24D H 1.4638 -0.1203 0.1938 0.062 Uiso 1 1 calc R U
C25D C 1.4582(5) -0.2119(2) 0.1814(2) 0.0704(15) Uani 1 1 d . .
H25D H 1.3924 -0.2162 0.1725 0.085 Uiso 1 1 calc R U
C26D C 1.5090(5) -0.2638(2) 0.1813(2) 0.0726(16) Uani 1 1 d . .
H26D H 1.4784 -0.3032 0.1729 0.087 Uiso 1 1 calc R U
C27D C 1.6029(5) -0.2573(2) 0.1932(2) 0.0670(15) Uani 1 1 d . .
H27D H 1.6372 -0.2929 0.1933 0.080 Uiso 1 1 calc R U
C28D C 1.6529(4) -0.1994(2) 0.20582(18) 0.0511(11) Uani 1 1 d . .
C29D C 1.7479(4) -0.1931(2) 0.21665(19) 0.0589(13) Uani 1 1 d . .
H29D H 1.7828 -0.2286 0.2156 0.071 Uiso 1 1 calc R U
C30D C 1.7941(4) -0.1377(3) 0.2289(2) 0.0633(14) Uani 1 1 d . .
H30D H 1.8604 -0.1344 0.2358 0.076 Uiso 1 1 calc R U
C31D C 1.7413(3) -0.0842(2) 0.2311(2) 0.0551(12) Uani 1 1 d . .
H31D H 1.7734 -0.0454 0.2403 0.066 Uiso 1 1 calc R U
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'
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 Zn1 N3D 97.37(14) . 1_556
N1A Zn1 Cl2 111.23(11) . .
N3D Zn1 Cl2 109.18(11) 1_556 .
N1A Zn1 Cl1 105.96(11) . .
N3D Zn1 Cl1 111.27(12) 1_556 .
Cl2 Zn1 Cl1 119.54(7) . .
N1B Zn2 N3A 98.10(14) . .
N1B Zn2 Cl3 112.07(9) . .
N3A Zn2 Cl3 107.15(10) . .
N1B Zn2 Cl4 107.97(10) . .
N3A Zn2 Cl4 108.99(10) . .
Cl3 Zn2 Cl4 120.25(5) . .
N1C Zn3 N3B 102.78(14) . .
N1C Zn3 Cl6 107.45(12) . .
N3B Zn3 Cl6 110.91(10) . .
N1C Zn3 Cl5 107.21(11) . .
N3B Zn3 Cl5 106.51(11) . .
Cl6 Zn3 Cl5 120.52(8) . .
N3C Zn4 N1D 104.45(13) . .
N3C Zn4 Cl8 106.61(10) . .
N1D Zn4 Cl8 110.58(10) . .
N3C Zn4 Cl7 102.99(10) . .
N1D Zn4 Cl7 106.23(10) . .
Cl8 Zn4 Cl7 124.14(5) . .
C5A N1A C1A 118.1(3) . .
C5A N1A Zn1 123.0(3) . .
C1A N1A Zn1 118.0(3) . .
C6A N2A C10A 117.4(3) . .
C11A N3A C15A 120.1(4) . .
C11A N3A Zn2 121.6(3) . .
C15A N3A Zn2 117.9(3) . .
N1A C1A C2A 122.9(4) . .
N1A C1A H1AA 118.5 . .
C2A C1A H1AA 118.5 . .
C1A C2A C3A 119.1(4) . .
C1A C2A H2AA 120.4 . .
C3A C2A H2AA 120.4 . .
C2A C3A C4A 117.5(4) . .
C2A C3A C6A 120.2(3) . .
C4A C3A C6A 122.2(4) . .
C5A C4A C3A 119.3(4) . .
C5A C4A H4AA 120.4 . .
C3A C4A H4AA 120.4 . .
N1A C5A C4A 122.9(4) . .
N1A C5A H5AA 118.5 . .
C4A C5A H5AA 118.5 . .
N2A C6A C7A 123.2(4) . .
N2A C6A C3A 114.3(3) . .
C7A C6A C3A 122.6(4) . .
C6A C7A C8A 119.6(4) . .
C6A C7A H7AA 120.2 . .
C8A C7A H7AA 120.2 . .
C7A C8A C9A 117.3(4) . .
C7A C8A C16A 122.3(4) . .
C9A C8A C16A 120.4(4) . .
C10A C9A C8A 119.6(4) . .
C10A C9A H9AA 120.2 . .
C8A C9A H9AA 120.2 . .
N2A C10A C9A 122.9(4) . .
N2A C10A C13A 115.2(3) . .
C9A C10A C13A 121.8(4) . .
N3A C11A C12A 121.3(4) . .
N3A C11A H11A 119.3 . .
C12A C11A H11A 119.3 . .
C13A C12A C11A 120.5(4) . .
C13A C12A H12A 119.7 . .
C11A C12A H12A 119.7 . .
C12A C13A C14A 117.7(4) . .
C12A C13A C10A 120.8(4) . .
C14A C13A C10A 121.5(4) . .
C15A C14A C13A 118.9(4) . .
C15A C14A H14A 120.5 . .
C13A C14A H14A 120.5 . .
N3A C15A C14A 121.3(4) . .
N3A C15A H15A 119.3 . .
C14A C15A H15A 119.3 . .
C17A C16A C21A 118.9(4) . .
C17A C16A C8A 121.0(4) . .
C21A C16A C8A 120.1(4) . .
C18A C17A C16A 119.6(4) . .
C18A C17A H17A 120.2 . .
C16A C17A H17A 120.2 . .
C17A C18A C19A 121.4(4) . .
C17A C18A H18A 119.3 . .
C19A C18A H18A 119.3 . .
C18A C19A C20A 117.8(4) . .
C18A C19A C22A 123.1(5) . .
C20A C19A C22A 119.1(5) . .
C21A C20A C19A 121.3(5) . .
C21A C20A H20A 119.4 . .
C19A C20A H20A 119.4 . .
C20A C21A C16A 120.8(5) . .
C20A C21A H21A 119.6 . .
C16A C21A H21A 119.6 . .
C23A C22A C31A 115.8(7) . .
C23A C22A C19A 124.2(8) . .
C31A C22A C19A 119.9(7) . .
C22A C23A C28A 122.2(9) . .
C22A C23A C24A 121.2(6) . .
C28A C23A C24A 116.6(8) . .
C25A C24A C23A 127.7(9) . .
C25A C24A H24A 116.2 . .
C23A C24A H24A 116.2 . .
C24A C25A C26A 113.1(10) . .
C24A C25A H25A 123.5 . .
C26A C25A H25A 123.5 . .
C27A C26A C25A 118.6(8) . .
C27A C26A H26A 120.7 . .
C25A C26A H26A 120.7 . .
C28A C27A C26A 124.5(10) . .
C28A C27A H27A 117.8 . .
C26A C27A H27A 117.8 . .
C27A C28A C23A 119.4(11) . .
C27A C28A C29A 126.4(10) . .
C23A C28A C29A 114.2(8) . .
C30A C29A C28A 125.6(10) . .
C30A C29A H29A 117.2 . .
C28A C29A H29A 117.2 . .
C29A C30A C31A 114.4(12) . .
C29A C30A H30A 122.8 . .
C31A C30A H30A 122.8 . .
C22A C31A C30A 127.8(10) . .
C22A C31A H31A 116.1 . .
C30A C31A H31A 116.1 . .
C5B N1B C1B 118.6(3) . .
C5B N1B Zn2 120.7(3) . .
C1B N1B Zn2 120.6(3) . .
C6B N2B C10B 119.9(3) . .
C11B N3B C15B 118.1(3) . .
C11B N3B Zn3 118.0(3) . .
C15B N3B Zn3 122.9(3) . .
N1B C1B C2B 122.2(4) . .
N1B C1B H1BA 118.9 . .
C2B C1B H1BA 118.9 . .
C1B C2B C3B 119.3(4) . .
C1B C2B H2BA 120.3 . .
C3B C2B H2BA 120.3 . .
C2B C3B C4B 118.2(4) . .
C2B C3B C6B 123.1(3) . .
C4B C3B C6B 118.6(3) . .
C5B C4B C3B 119.1(4) . .
C5B C4B H4BA 120.4 . .
C3B C4B H4BA 120.4 . .
N1B C5B C4B 122.5(3) . .
N1B C5B H5BA 118.8 . .
C4B C5B H5BA 118.8 . .
N2B C6B C7B 122.9(4) . .
N2B C6B C3B 114.7(3) . .
C7B C6B C3B 122.4(3) . .
C8B C7B C6B 119.6(4) . .
C8B C7B H7BA 120.2 . .
C6B C7B H7BA 120.2 . .
C7B C8B C9B 117.9(4) . .
C7B C8B C16B 120.3(4) . .
C9B C8B C16B 121.8(3) . .
C10B C9B C8B 119.3(3) . .
C10B C9B H9BA 120.3 . .
C8B C9B H9BA 120.3 . .
N2B C10B C9B 120.4(4) . .
N2B C10B C13B 116.3(3) . .
C9B C10B C13B 123.2(3) . .
N3B C11B C12B 121.8(4) . .
N3B C11B H11B 119.1 . .
C12B C11B H11B 119.1 . .
C11B C12B C13B 119.8(4) . .
C11B C12B H12B 120.1 . .
C13B C12B H12B 120.1 . .
C14B C13B C12B 116.9(4) . .
C14B C13B C10B 124.5(3) . .
C12B C13B C10B 118.6(3) . .
C15B C14B C13B 120.3(4) . .
C15B C14B H14B 119.9 . .
C13B C14B H14B 119.9 . .
N3B C15B C14B 123.0(4) . .
N3B C15B H15B 118.5 . .
C14B C15B H15B 118.5 . .
C21B C16B C17B 117.9(4) . .
C21B C16B C8B 123.5(4) . .
C17B C16B C8B 118.6(4) . .
C18B C17B C16B 120.7(4) . .
C18B C17B H17B 119.7 . .
C16B C17B H17B 119.7 . .
C17B C18B C19B 120.3(4) . .
C17B C18B H18B 119.8 . .
C19B C18B H18B 119.8 . .
C20B C19B C18B 118.5(4) . .
C20B C19B C22B 120.4(4) . .
C18B C19B C22B 121.1(4) . .
C19B C20B C21B 121.3(4) . .
C19B C20B H20B 119.4 . .
C21B C20B H20B 119.4 . .
C16B C21B C20B 121.3(4) . .
C16B C21B H21B 119.3 . .
C20B C21B H21B 119.3 . .
C23B C22B C31B 118.9(5) . .
C23B C22B C19B 125.3(5) . .
C31B C22B C19B 115.7(5) . .
C22B C23B C24B 122.8(5) . .
C22B C23B C28B 118.9(7) . .
C24B C23B C28B 118.3(6) . .
C25B C24B C23B 121.8(8) . .
C25B C24B H24B 119.1 . .
C23B C24B H24B 119.1 . .
C24B C25B C26B 117.8(9) . .
C24B C25B H25B 121.1 . .
C26B C25B H25B 121.1 . .
C27B C26B C25B 120.3(6) . .
C27B C26B H26B 119.8 . .
C25B C26B H26B 119.8 . .
C28B C27B C26B 122.2(7) . .
C28B C27B H27B 118.9 . .
C26B C27B H27B 118.9 . .
C27B C28B C29B 122.3(8) . .
C27B C28B C23B 119.4(9) . .
C29B C28B C23B 118.2(7) . .
C28B C29B C30B 124.2(6) . .
C28B C29B H29B 117.9 . .
C30B C29B H29B 117.9 . .
C31B C30B C29B 115.6(7) . .
C31B C30B H30B 122.2 . .
C29B C30B H30B 122.2 . .
C30B C31B C22B 124.2(8) . .
C30B C31B H31B 117.9 . .
C22B C31B H31B 117.9 . .
C1C N1C C5C 116.7(4) . .
C1C N1C Zn3 120.3(3) . .
C5C N1C Zn3 123.0(3) . .
C10C N2C C6C 118.2(4) . .
C15C N3C C11C 117.8(4) . .
C15C N3C Zn4 121.6(3) . .
C11C N3C Zn4 120.3(3) . .
N1C C1C C2C 124.3(4) . .
N1C C1C H1CA 117.8 . .
C2C C1C H1CA 117.8 . .
C1C C2C C3C 120.0(4) . .
C1C C2C H2CA 120.0 . .
C3C C2C H2CA 120.0 . .
C4C C3C C2C 115.2(4) . .
C4C C3C C6C 124.9(4) . .
C2C C3C C6C 119.8(4) . .
C3C C4C C5C 122.8(4) . .
C3C C4C H4CA 118.6 . .
C5C C4C H4CA 118.6 . .
C4C C5C N1C 121.1(4) . .
C4C C5C H5CA 119.5 . .
N1C C5C H5CA 119.5 . .
C7C C6C N2C 121.9(4) . .
C7C C6C C3C 122.8(4) . .
N2C C6C C3C 115.2(4) . .
C6C C7C C8C 120.2(4) . .
C6C C7C H7CA 119.9 . .
C8C C7C H7CA 119.9 . .
C9C C8C C7C 117.1(4) . .
C9C C8C C16C 121.9(4) . .
C7C C8C C16C 121.0(4) . .
C8C C9C C10C 120.8(4) . .
C8C C9C H9CA 119.6 . .
C10C C9C H9CA 119.6 . .
N2C C10C C9C 121.8(4) . .
N2C C10C C13C 115.0(4) . .
C9C C10C C13C 123.2(4) . .
N3C C11C C12C 121.5(4) . .
N3C C11C H11C 119.2 . .
C12C C11C H11C 119.2 . .
C13C C12C C11C 120.1(4) . .
C13C C12C H12C 120.0 . .
C11C C12C H12C 120.0 . .
C12C C13C C14C 117.5(4) . .
C12C C13C C10C 120.6(4) . .
C14C C13C C10C 121.8(4) . .
C15C C14C C13C 118.9(4) . .
C15C C14C H14C 120.6 . .
C13C C14C H14C 120.6 . .
N3C C15C C14C 124.0(4) . .
N3C C15C H15C 118.0 . .
C14C C15C H15C 118.0 . .
C21C C16C C17C 117.8(4) . .
C21C C16C C8C 121.4(4) . .
C17C C16C C8C 120.8(4) . .
C18C C17C C16C 121.3(5) . .
C18C C17C H17C 119.3 . .
C16C C17C H17C 119.3 . .
C17C C18C C19C 120.7(5) . .
C17C C18C H18C 119.6 . .
C19C C18C H18C 119.6 . .
C20C C19C C18C 117.8(5) . .
C20C C19C C22C 121.6(5) . .
C18C C19C C22C 120.6(5) . .
C19C C20C C21C 121.8(5) . .
C19C C20C H20C 119.1 . .
C21C C20C H20C 119.1 . .
C16C C21C C20C 120.5(4) . .
C16C C21C H21C 119.7 . .
C20C C21C H21C 119.7 . .
C31C C22C C23C 119.0(5) . .
C31C C22C C19C 119.1(5) . .
C23C C22C C19C 121.8(4) . .
C24C C23C C28C 118.1(4) . .
C24C C23C C22C 122.9(4) . .
C28C C23C C22C 119.0(4) . .
C25C C24C C23C 122.6(5) . .
C25C C24C H24C 118.7 . .
C23C C24C H24C 118.7 . .
C24C C25C C26C 118.7(5) . .
C24C C25C H25C 120.6 . .
C26C C25C H25C 120.6 . .
C27C C26C C25C 119.3(5) . .
C27C C26C H26C 120.3 . .
C25C C26C H26C 120.3 . .
C26C C27C C28C 122.3(5) . .
C26C C27C H27C 118.8 . .
C28C C27C H27C 118.8 . .
C29C C28C C23C 120.9(5) . .
C29C C28C C27C 120.3(5) . .
C23C C28C C27C 118.8(5) . .
C28C C29C C30C 120.5(5) . .
C28C C29C H29C 119.7 . .
C30C C29C H29C 119.7 . .
C29C C30C C31C 117.7(5) . .
C29C C30C H30C 121.2 . .
C31C C30C H30C 121.2 . .
C22C C31C C30C 122.9(5) . .
C22C C31C H31C 118.5 . .
C30C C31C H31C 118.5 . .
C5D N1D C1D 119.5(3) . .
C5D N1D Zn4 124.2(3) . .
C1D N1D Zn4 116.1(3) . .
C10D N2D C6D 118.6(3) . .
C11D N3D C15D 116.1(3) . .
C11D N3D Zn1 121.7(3) . 1_554
C15D N3D Zn1 122.2(3) . 1_554
N1D C1D C2D 121.0(4) . .
N1D C1D H1DA 119.5 . .
C2D C1D H1DA 119.5 . .
C3D C2D C1D 121.6(4) . .
C3D C2D H2DA 119.2 . .
C1D C2D H2DA 119.2 . .
C2D C3D C4D 115.7(3) . .
C2D C3D C6D 120.5(3) . .
C4D C3D C6D 123.7(3) . .
C3D C4D C5D 120.3(4) . .
C3D C4D H4DA 119.8 . .
C5D C4D H4DA 119.8 . .
N1D C5D C4D 121.8(4) . .
N1D C5D H5DA 119.1 . .
C4D C5D H5DA 119.1 . .
N2D C6D C7D 121.2(3) . .
N2D C6D C3D 115.0(3) . .
C7D C6D C3D 123.8(3) . .
C8D C7D C6D 120.3(3) . .
C8D C7D H7DA 119.8 . .
C6D C7D H7DA 119.8 . .
C7D C8D C9D 117.5(3) . .
C7D C8D C16D 122.2(3) . .
C9D C8D C16D 120.3(3) . .
C10D C9D C8D 118.2(3) . .
C10D C9D H9DA 120.9 . .
C8D C9D H9DA 120.9 . .
N2D C10D C9D 124.2(3) . .
N2D C10D C13D 113.4(3) . .
C9D C10D C13D 122.3(3) . .
N3D C11D C12D 124.2(4) . .
N3D C11D H11D 117.9 . .
C12D C11D H11D 117.9 . .
C11D C12D C13D 119.6(4) . .
C11D C12D H12D 120.2 . .
C13D C12D H12D 120.2 . .
C12D C13D C14D 116.7(4) . .
C12D C13D C10D 120.0(4) . .
C14D C13D C10D 123.3(3) . .
C15D C14D C13D 118.5(4) . .
C15D C14D H14D 120.8 . .
C13D C14D H14D 120.8 . .
N3D C15D C14D 124.9(4) . .
N3D C15D H15D 117.5 . .
C14D C15D H15D 117.5 . .
C17D C16D C21D 118.0(3) . .
C17D C16D C8D 121.2(4) . .
C21D C16D C8D 120.7(4) . .
C16D C17D C18D 120.9(4) . .
C16D C17D H17D 119.6 . .
C18D C17D H17D 119.6 . .
C17D C18D C19D 120.2(4) . .
C17D C18D H18D 119.9 . .
C19D C18D H18D 119.9 . .
C20D C19D C18D 118.0(4) . .
C20D C19D C22D 120.3(4) . .
C18D C19D C22D 121.6(4) . .
C19D C20D C21D 122.6(4) . .
C19D C20D H20D 118.7 . .
C21D C20D H20D 118.7 . .
C20D C21D C16D 120.2(4) . .
C20D C21D H21D 119.9 . .
C16D C21D H21D 119.9 . .
C31D C22D C23D 119.7(4) . .
C31D C22D C19D 119.5(4) . .
C23D C22D C19D 120.8(4) . .
C24D C23D C28D 119.9(4) . .
C24D C23D C22D 123.8(4) . .
C28D C23D C22D 116.3(4) . .
C25D C24D C23D 120.5(5) . .
C25D C24D H24D 119.7 . .
C23D C24D H24D 119.7 . .
C24D C25D C26D 121.7(6) . .
C24D C25D H25D 119.1 . .
C26D C25D H25D 119.1 . .
C27D C26D C25D 118.7(5) . .
C27D C26D H26D 120.6 . .
C25D C26D H26D 120.6 . .
C26D C27D C28D 123.2(5) . .
C26D C27D H27D 118.4 . .
C28D C27D H27D 118.4 . .
C29D C28D C27D 122.8(4) . .
C29D C28D C23D 121.3(5) . .
C27D C28D C23D 115.8(5) . .
C30D C29D C28D 121.9(4) . .
C30D C29D H29D 119.0 . .
C28D C29D H29D 119.0 . .
C29D C30D C31D 119.0(5) . .
C29D C30D H30D 120.5 . .
C31D C30D H30D 120.5 . .
C22D C31D C30D 121.7(5) . .
C22D C31D H31D 119.1 . .
C30D C31D H31D 119.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1A 2.049(3) .
Zn1 N3D 2.069(3) 1_556
Zn1 Cl2 2.1952(14) .
Zn1 Cl1 2.2303(15) .
Zn2 N1B 2.026(3) .
Zn2 N3A 2.061(3) .
Zn2 Cl3 2.2065(11) .
Zn2 Cl4 2.2354(11) .
Zn3 N1C 2.028(4) .
Zn3 N3B 2.062(3) .
Zn3 Cl6 2.2056(16) .
Zn3 Cl5 2.2279(15) .
Zn4 N3C 2.063(4) .
Zn4 N1D 2.071(3) .
Zn4 Cl8 2.1964(12) .
Zn4 Cl7 2.2140(13) .
N1A C5A 1.324(6) .
N1A C1A 1.332(5) .
N2A C6A 1.344(5) .
N2A C10A 1.349(5) .
N3A C11A 1.313(5) .
N3A C15A 1.332(5) .
C1A C2A 1.372(6) .
C1A H1AA 0.9500 .
C2A C3A 1.384(6) .
C2A H2AA 0.9500 .
C3A C4A 1.394(6) .
C3A C6A 1.488(6) .
C4A C5A 1.366(6) .
C4A H4AA 0.9500 .
C5A H5AA 0.9500 .
C6A C7A 1.376(6) .
C7A C8A 1.395(6) .
C7A H7AA 0.9500 .
C8A C9A 1.397(6) .
C8A C16A 1.488(5) .
C9A C10A 1.375(6) .
C9A H9AA 0.9500 .
C10A C13A 1.478(6) .
C11A C12A 1.386(6) .
C11A H11A 0.9500 .
C12A C13A 1.364(6) .
C12A H12A 0.9500 .
C13A C14A 1.395(6) .
C14A C15A 1.394(6) .
C14A H14A 0.9500 .
C15A H15A 0.9500 .
C16A C17A 1.395(6) .
C16A C21A 1.413(7) .
C17A C18A 1.389(6) .
C17A H17A 0.9500 .
C18A C19A 1.393(7) .
C18A H18A 0.9500 .
C19A C20A 1.415(8) .
C19A C22A 1.513(7) .
C20A C21A 1.345(7) .
C20A H20A 0.9500 .
C21A H21A 0.9500 .
C22A C23A 1.312(11) .
C22A C31A 1.357(12) .
C23A C28A 1.438(10) .
C23A C24A 1.440(12) .
C24A C25A 1.378(11) .
C24A H24A 0.9500 .
C25A C26A 1.560(12) .
C25A H25A 0.9500 .
C26A C27A 1.390(15) .
C26A H26A 0.9500 .
C27A C28A 1.388(14) .
C27A H27A 0.9500 .
C28A C29A 1.447(15) .
C29A C30A 1.251(15) .
C29A H29A 0.9500 .
C30A C31A 1.386(10) .
C30A H30A 0.9500 .
C31A H31A 0.9500 .
N1B C5B 1.321(5) .
N1B C1B 1.348(5) .
N2B C6B 1.308(5) .
N2B C10B 1.347(5) .
N3B C11B 1.338(6) .
N3B C15B 1.345(5) .
C1B C2B 1.364(6) .
C1B H1BA 0.9500 .
C2B C3B 1.377(6) .
C2B H2BA 0.9500 .
C3B C4B 1.389(5) .
C3B C6B 1.498(5) .
C4B C5B 1.371(6) .
C4B H4BA 0.9500 .
C5B H5BA 0.9500 .
C6B C7B 1.395(5) .
C7B C8B 1.360(6) .
C7B H7BA 0.9500 .
C8B C9B 1.413(6) .
C8B C16B 1.469(5) .
C9B C10B 1.405(5) .
C9B H9BA 0.9500 .
C10B C13B 1.477(6) .
C11B C12B 1.391(6) .
C11B H11B 0.9500 .
C12B C13B 1.404(5) .
C12B H12B 0.9500 .
C13B C14B 1.380(6) .
C14B C15B 1.365(6) .
C14B H14B 0.9500 .
C15B H15B 0.9500 .
C16B C21B 1.384(6) .
C16B C17B 1.404(6) .
C17B C18B 1.398(5) .
C17B H17B 0.9500 .
C18B C19B 1.402(6) .
C18B H18B 0.9500 .
C19B C20B 1.374(7) .
C19B C22B 1.503(5) .
C20B C21B 1.389(6) .
C20B H20B 0.9500 .
C21B H21B 0.9500 .
C22B C23B 1.374(8) .
C22B C31B 1.415(9) .
C23B C24B 1.410(10) .
C23B C28B 1.465(9) .
C24B C25B 1.388(9) .
C24B H24B 0.9500 .
C25B C26B 1.442(12) .
C25B H25B 0.9500 .
C26B C27B 1.392(12) .
C26B H26B 0.9500 .
C27B C28B 1.342(10) .
C27B H27B 0.9500 .
C28B C29B 1.360(12) .
C29B C30B 1.412(11) .
C29B H29B 0.9500 .
C30B C31B 1.365(8) .
C30B H30B 0.9500 .
C31B H31B 0.9500 .
N1C C1C 1.327(6) .
N1C C5C 1.370(6) .
N2C C10C 1.342(6) .
N2C C6C 1.367(6) .
N3C C15C 1.327(6) .
N3C C11C 1.340(5) .
C1C C2C 1.360(7) .
C1C H1CA 0.9500 .
C2C C3C 1.410(7) .
C2C H2CA 0.9500 .
C3C C4C 1.366(7) .
C3C C6C 1.451(6) .
C4C C5C 1.369(7) .
C4C H4CA 0.9500 .
C5C H5CA 0.9500 .
C6C C7C 1.364(6) .
C7C C8C 1.414(6) .
C7C H7CA 0.9500 .
C8C C9C 1.365(7) .
C8C C16C 1.471(6) .
C9C C10C 1.391(6) .
C9C H9CA 0.9500 .
C10C C13C 1.473(6) .
C11C C12C 1.397(7) .
C11C H11C 0.9500 .
C12C C13C 1.371(6) .
C12C H12C 0.9500 .
C13C C14C 1.396(6) .
C14C C15C 1.366(6) .
C14C H14C 0.9500 .
C15C H15C 0.9500 .
C16C C21C 1.375(7) .
C16C C17C 1.411(6) .
C17C C18C 1.387(6) .
C17C H17C 0.9500 .
C18C C19C 1.405(7) .
C18C H18C 0.9500 .
C19C C20C 1.369(7) .
C19C C22C 1.477(7) .
C20C C21C 1.418(7) .
C20C H20C 0.9500 .
C21C H21C 0.9500 .
C22C C31C 1.329(7) .
C22C C23C 1.433(7) .
C23C C24C 1.397(7) .
C23C C28C 1.406(7) .
C24C C25C 1.391(7) .
C24C H24C 0.9500 .
C25C C26C 1.416(7) .
C25C H25C 0.9500 .
C26C C27C 1.354(8) .
C26C H26C 0.9500 .
C27C C28C 1.421(8) .
C27C H27C 0.9500 .
C28C C29C 1.376(8) .
C29C C30C 1.393(9) .
C29C H29C 0.9500 .
C30C C31C 1.435(8) .
C30C H30C 0.9500 .
C31C H31C 0.9500 .
N1D C5D 1.302(5) .
N1D C1D 1.348(5) .
N2D C10D 1.332(5) .
N2D C6D 1.333(5) .
N3D C11D 1.321(6) .
N3D C15D 1.337(5) .
N3D Zn1 2.069(3) 1_554
C1D C2D 1.379(6) .
C1D H1DA 0.9500 .
C2D C3D 1.377(5) .
C2D H2DA 0.9500 .
C3D C4D 1.393(5) .
C3D C6D 1.485(5) .
C4D C5D 1.403(6) .
C4D H4DA 0.9500 .
C5D H5DA 0.9500 .
C6D C7D 1.402(5) .
C7D C8D 1.388(6) .
C7D H7DA 0.9500 .
C8D C9D 1.405(5) .
C8D C16D 1.480(5) .
C9D C10D 1.379(5) .
C9D H9DA 0.9500 .
C10D C13D 1.501(5) .
C11D C12D 1.368(6) .
C11D H11D 0.9500 .
C12D C13D 1.384(6) .
C12D H12D 0.9500 .
C13D C14D 1.414(6) .
C14D C15D 1.351(6) .
C14D H14D 0.9500 .
C15D H15D 0.9500 .
C16D C17D 1.389(6) .
C16D C21D 1.415(6) .
C17D C18D 1.389(5) .
C17D H17D 0.9500 .
C18D C19D 1.419(6) .
C18D H18D 0.9500 .
C19D C20D 1.361(6) .
C19D C22D 1.497(5) .
C20D C21D 1.370(6) .
C20D H20D 0.9500 .
C21D H21D 0.9500 .
C22D C31D 1.352(6) .
C22D C23D 1.468(6) .
C23D C24D 1.389(7) .
C23D C28D 1.443(6) .
C24D C25D 1.367(7) .
C24D H24D 0.9500 .
C25D C26D 1.391(9) .
C25D H25D 0.9500 .
C26D C27D 1.353(9) .
C26D H26D 0.9500 .
C27D C28D 1.429(8) .
C27D H27D 0.9500 .
C28D C29D 1.366(8) .
C29D C30D 1.359(8) .
C29D H29D 0.9500 .
C30D C31D 1.437(6) .
C30D H30D 0.9500 .
C31D H31D 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
1 -0.017 0.002 0.000 2136.3 567.5
2 0.057 0.943 0.500 1622.5 539.5
