#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:47:33 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298874 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/76/7717656.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_7717656
loop_
_publ_author_name
'Romano, Giammarco Maria'
'Simonini Steiner, Yschtar Tecla'
'Bartoli, Francesco'
'Conti, Luca'
'Macedi, Eleonora'
'Bazzicalupi, Carla'
'Rossi, Patrizia'
'Paoli, Paola'
'Innocenti, Massimo'
'Bencini, Andrea'
'Savastano, Matteo'
_publ_section_title
;
 Selective binding and fluorescence sensing of Zn(II)/Cd(II) using
 macrocyclic tetra-amines with different fluorophores: insights into the
 design of selective chemosensors for transition metals.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1689
_journal_page_last               1702
_journal_paper_doi               10.1039/d4dt02415j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C64 H98 Ca Cl2 N12 O30 Zn2'
_chemical_formula_weight         1757.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-02 deposited with the CCDC.	2024-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                83.534(2)
_cell_angle_beta                 83.991(2)
_cell_angle_gamma                81.834(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3537(3)
_cell_length_b                   16.8712(4)
_cell_length_c                   19.1547(4)
_cell_measurement_reflns_used    23663
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.7174
_cell_measurement_theta_min      4.1121
_cell_volume                     3910.64(16)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_molecular_graphics    'Mercury 3.10.1'
_computing_publication_material  'PARST(Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR2004 (Burla, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            87922
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.792
_diffrn_reflns_theta_min         4.120
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       prism
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.084
_refine_diff_density_min         -1.624
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         26182
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0572P)²+3.6130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18329
_reflns_number_total             26182
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02415j2.cif
_cod_data_source_block           Ca_2ZnL5-ClO4-14H2O
_cod_depositor_comments
'Adding full bibliography for 7717655--7717661.cif.'
_cod_database_code               7717656
_shelx_shelxl_version_number     2018/3
_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.
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 1.05835(4) 0.12138(3) 0.31471(2) 0.01858(9) Uani 1 1 d . . . . .
Zn1A Zn 1.26333(2) -0.11165(2) 0.27233(2) 0.01776(6) Uani 1 1 d . . . . .
O1A O 1.14534(14) -0.02598(10) 0.31079(9) 0.0205(3) Uani 1 1 d . . . . .
O2A O 0.98776(14) -0.00414(10) 0.37461(9) 0.0233(4) Uani 1 1 d . . . . .
O3A O 1.33963(14) -0.02373(10) 0.21486(9) 0.0242(4) Uani 1 1 d . . . . .
O4A O 1.48136(18) -0.00197(13) 0.13637(12) 0.0409(5) Uani 1 1 d . . . . .
N1A N 1.15760(17) -0.19207(12) 0.33412(11) 0.0209(4) Uani 1 1 d . . . . .
N2A N 1.36032(17) -0.14246(12) 0.36691(11) 0.0201(4) Uani 1 1 d . . . . .
N3A N 1.39991(17) -0.18893(12) 0.22425(11) 0.0208(4) Uani 1 1 d . . . . .
N4A N 1.17698(17) -0.14441(12) 0.18526(11) 0.0216(4) Uani 1 1 d . . . . .
N5A N 1.37029(18) -0.07273(13) 0.52143(11) 0.0245(4) Uani 1 1 d . . . . .
N6A N 0.94385(17) -0.08310(13) 0.10872(11) 0.0222(4) Uani 1 1 d . . . . .
C1A C 1.2200(2) -0.23761(14) 0.39080(13) 0.0225(5) Uani 1 1 d . . . . .
H1A1 H 1.269149 -0.283266 0.371719 0.027 Uiso 1 1 calc R U . . .
H1A2 H 1.168411 -0.259692 0.428662 0.027 Uiso 1 1 calc R U . . .
C2A C 1.2874(2) -0.18355(15) 0.42101(13) 0.0238(5) Uani 1 1 d . . . . .
H2A1 H 1.237151 -0.142499 0.445742 0.029 Uiso 1 1 calc R U . . .
H2A2 H 1.332680 -0.216247 0.456264 0.029 Uiso 1 1 calc R U . . .
C3A C 1.4616(2) -0.19535(16) 0.34378(14) 0.0249(5) Uani 1 1 d . . . . .
H3A1 H 1.483443 -0.234101 0.384229 0.030 Uiso 1 1 calc R U . . .
H3A2 H 1.521461 -0.161818 0.330280 0.030 Uiso 1 1 calc R U . . .
C4A C 1.4499(2) -0.24214(15) 0.28209(13) 0.0231(5) Uani 1 1 d . . . . .
H4A1 H 1.523142 -0.267950 0.264464 0.028 Uiso 1 1 calc R U . . .
H4A2 H 1.403575 -0.285129 0.298380 0.028 Uiso 1 1 calc R U . . .
C5A C 1.3555(2) -0.23388(17) 0.17439(14) 0.0289(6) Uani 1 1 d . . . . .
H5A1 H 1.325301 -0.281133 0.200461 0.035 Uiso 1 1 calc R U . . .
H5A2 H 1.415439 -0.253641 0.139601 0.035 Uiso 1 1 calc R U . . .
C6A C 1.2661(2) -0.18109(17) 0.13612(14) 0.0287(6) Uani 1 1 d . . . . .
H6A1 H 1.298754 -0.137786 0.105393 0.034 Uiso 1 1 calc R U . . .
H6A2 H 1.234512 -0.213772 0.105571 0.034 Uiso 1 1 calc R U . . .
C7A C 1.0982(2) -0.19996(17) 0.21593(15) 0.0301(6) Uani 1 1 d . . . . .
H7A1 H 1.093359 -0.238762 0.181623 0.036 Uiso 1 1 calc R U . . .
H7A2 H 1.024632 -0.168663 0.223739 0.036 Uiso 1 1 calc R U . . .
C8A C 1.1291(2) -0.24635(15) 0.28524(14) 0.0264(5) Uani 1 1 d . . . . .
H8A1 H 1.066746 -0.273950 0.307494 0.032 Uiso 1 1 calc R U . . .
H8A2 H 1.192536 -0.287895 0.275975 0.032 Uiso 1 1 calc R U . . .
C9A C 1.3882(2) -0.06867(15) 0.39390(13) 0.0221(5) Uani 1 1 d . . . . .
H9A1 H 1.320730 -0.029609 0.399057 0.026 Uiso 1 1 calc R U . . .
H9A2 H 1.440860 -0.043538 0.358688 0.026 Uiso 1 1 calc R U . . .
C10A C 1.4378(2) -0.08556(14) 0.46443(13) 0.0219(5) Uani 1 1 d . . . . .
C11A C 1.5500(2) -0.11604(17) 0.46820(15) 0.0291(6) Uani 1 1 d . . . . .
H11A H 1.596999 -0.123335 0.426247 0.035 Uiso 1 1 calc R U . . .
C12A C 1.5901(2) -0.13487(18) 0.53248(16) 0.0323(6) Uani 1 1 d . . . . .
H12A H 1.664769 -0.156982 0.535534 0.039 Uiso 1 1 calc R U . . .
C13A C 1.5210(2) -0.12156(16) 0.59409(15) 0.0278(5) Uani 1 1 d . . . . .
C14A C 1.5565(3) -0.13756(19) 0.66291(16) 0.0358(7) Uani 1 1 d . . . . .
H14A H 1.630525 -0.159574 0.668776 0.043 Uiso 1 1 calc R U . . .
C15A C 1.4862(3) -0.1219(2) 0.72051(16) 0.0400(7) Uani 1 1 d . . . . .
H15A H 1.511253 -0.133064 0.766269 0.048 Uiso 1 1 calc R U . . .
C16A C 1.3761(3) -0.0890(2) 0.71271(16) 0.0410(7) Uani 1 1 d . . . . .
H16A H 1.327601 -0.077612 0.753258 0.049 Uiso 1 1 calc R U . . .
C17A C 1.3386(3) -0.0733(2) 0.64704(15) 0.0360(7) Uani 1 1 d . . . . .
H17A H 1.264149 -0.051496 0.642316 0.043 Uiso 1 1 calc R U . . .
C18A C 1.4100(2) -0.08927(16) 0.58660(14) 0.0253(5) Uani 1 1 d . . . . .
C19A C 1.1181(2) -0.07026(14) 0.14958(13) 0.0211(5) Uani 1 1 d . . . . .
H19A H 1.172856 -0.034570 0.129157 0.025 Uiso 1 1 calc R U . . .
H19B H 1.069094 -0.041623 0.185577 0.025 Uiso 1 1 calc R U . . .
C20A C 1.0504(2) -0.08392(14) 0.09179(13) 0.0203(4) Uani 1 1 d . . . . .
C21A C 1.0996(2) -0.09475(15) 0.02278(13) 0.0223(5) Uani 1 1 d . . . . .
H21A H 1.176459 -0.094658 0.012314 0.027 Uiso 1 1 calc R U . . .
C22A C 1.0360(2) -0.10530(15) -0.02846(13) 0.0228(5) Uani 1 1 d . . . . .
H22A H 1.068226 -0.113096 -0.074854 0.027 Uiso 1 1 calc R U . . .
C23A C 0.9217(2) -0.10455(14) -0.01201(13) 0.0220(5) Uani 1 1 d . . . . .
C24A C 0.8494(2) -0.11175(16) -0.06277(14) 0.0264(5) Uani 1 1 d . . . . .
H24A H 0.877900 -0.121537 -0.109481 0.032 Uiso 1 1 calc R U . . .
C25A C 0.7393(2) -0.10472(19) -0.04502(16) 0.0335(6) Uani 1 1 d . . . . .
H25A H 0.691287 -0.109251 -0.079599 0.040 Uiso 1 1 calc R U . . .
C26A C 0.6954(2) -0.0907(2) 0.02431(16) 0.0389(7) Uani 1 1 d . . . . .
H26A H 0.618143 -0.084960 0.035801 0.047 Uiso 1 1 calc R U . . .
C27A C 0.7636(2) -0.08549(19) 0.07492(15) 0.0337(6) Uani 1 1 d . . . . .
H27A H 0.733741 -0.077283 0.121705 0.040 Uiso 1 1 calc R U . . .
C28A C 0.8783(2) -0.09222(15) 0.05789(13) 0.0223(5) Uani 1 1 d . . . . .
C29A C 1.0596(2) -0.14076(15) 0.36341(15) 0.0275(5) Uani 1 1 d . . . . .
H29A H 1.050072 -0.154840 0.415073 0.033 Uiso 1 1 calc R U . . .
H29B H 0.994094 -0.153333 0.343364 0.033 Uiso 1 1 calc R U . . .
C30A C 1.06442(19) -0.05115(14) 0.34919(12) 0.0194(4) Uani 1 1 d . . . . .
C31A C 1.4759(2) -0.13465(16) 0.18690(14) 0.0272(5) Uani 1 1 d . . . . .
H31A H 1.499774 -0.152612 0.139596 0.033 Uiso 1 1 calc R U . . .
H31B H 1.541995 -0.140071 0.213082 0.033 Uiso 1 1 calc R U . . .
C32A C 1.4285(2) -0.04599(16) 0.17796(13) 0.0248(5) Uani 1 1 d . . . . .
Zn1B Zn 0.84637(2) 0.32622(2) 0.19546(2) 0.01862(6) Uani 1 1 d . . . . .
O1B O 0.96908(14) 0.25671(10) 0.25338(9) 0.0215(3) Uani 1 1 d . . . . .
O2B O 1.11070(15) 0.25811(10) 0.31417(9) 0.0243(4) Uani 1 1 d . . . . .
O3B O 0.81523(14) 0.22040(10) 0.16968(9) 0.0236(4) Uani 1 1 d . . . . .
O4B O 0.71758(16) 0.15462(11) 0.11037(11) 0.0317(4) Uani 1 1 d . . . . .
N1B N 0.93090(17) 0.41814(12) 0.23080(11) 0.0204(4) Uani 1 1 d . . . . .
N2B N 0.71889(17) 0.36744(12) 0.27625(11) 0.0216(4) Uani 1 1 d . . . . .
N3B N 0.70276(17) 0.36851(12) 0.12807(11) 0.0221(4) Uani 1 1 d . . . . .
N4B N 0.93617(17) 0.36775(12) 0.09346(11) 0.0210(4) Uani 1 1 d . . . . .
N5B N 0.70448(18) 0.37175(13) 0.44851(11) 0.0235(4) Uani 1 1 d . . . . .
N6B N 1.20026(18) 0.33381(13) 0.03104(12) 0.0263(4) Uani 1 1 d . . . . .
C1B C 0.8646(2) 0.44826(15) 0.29354(13) 0.0241(5) Uani 1 1 d . . . . .
H1B1 H 0.878583 0.503760 0.297864 0.029 Uiso 1 1 calc R U . . .
H1B2 H 0.887345 0.414074 0.336354 0.029 Uiso 1 1 calc R U . . .
C2B C 0.7432(2) 0.44805(15) 0.28909(14) 0.0251(5) Uani 1 1 d . . . . .
H2B1 H 0.702238 0.463868 0.333710 0.030 Uiso 1 1 calc R U . . .
H2B2 H 0.718054 0.488152 0.250357 0.030 Uiso 1 1 calc R U . . .
C3B C 0.6107(2) 0.37310(16) 0.24742(14) 0.0256(5) Uani 1 1 d . . . . .
H3B1 H 0.554273 0.404937 0.277240 0.031 Uiso 1 1 calc R U . . .
H3B2 H 0.589540 0.318480 0.248648 0.031 Uiso 1 1 calc R U . . .
C4B C 0.6147(2) 0.41247(16) 0.17217(14) 0.0259(5) Uani 1 1 d . . . . .
H4B1 H 0.543288 0.412456 0.153043 0.031 Uiso 1 1 calc R U . . .
H4B2 H 0.628163 0.469037 0.171390 0.031 Uiso 1 1 calc R U . . .
C5B C 0.7459(2) 0.41937(16) 0.06681(13) 0.0248(5) Uani 1 1 d . . . . .
H5B1 H 0.752631 0.472999 0.080956 0.030 Uiso 1 1 calc R U . . .
H5B2 H 0.694697 0.426752 0.029475 0.030 Uiso 1 1 calc R U . . .
C6B C 0.8574(2) 0.37986(17) 0.03873(13) 0.0258(5) Uani 1 1 d . . . . .
H6B1 H 0.849706 0.327208 0.022921 0.031 Uiso 1 1 calc R U . . .
H6B2 H 0.886053 0.414056 -0.002540 0.031 Uiso 1 1 calc R U . . .
C7B C 0.9809(2) 0.44297(15) 0.10233(13) 0.0245(5) Uani 1 1 d . . . . .
H7B1 H 0.964783 0.482750 0.061438 0.029 Uiso 1 1 calc R U . . .
H7B2 H 1.061739 0.431109 0.102446 0.029 Uiso 1 1 calc R U . . .
C8B C 0.9341(2) 0.48001(15) 0.16989(13) 0.0232(5) Uani 1 1 d . . . . .
H8B1 H 0.979876 0.520716 0.179017 0.028 Uiso 1 1 calc R U . . .
H8B2 H 0.858889 0.507559 0.163931 0.028 Uiso 1 1 calc R U . . .
C9B C 0.7257(2) 0.30844(15) 0.34048(13) 0.0232(5) Uani 1 1 d . . . . .
H9B1 H 0.803113 0.297080 0.351709 0.028 Uiso 1 1 calc R U . . .
H9B2 H 0.703419 0.257408 0.329568 0.028 Uiso 1 1 calc R U . . .
C10B C 0.6553(2) 0.33595(15) 0.40511(13) 0.0236(5) Uani 1 1 d . . . . .
C11B C 0.5434(2) 0.32407(16) 0.41707(15) 0.0278(5) Uani 1 1 d . . . . .
H11B H 0.510938 0.297856 0.384774 0.033 Uiso 1 1 calc R U . . .
C12B C 0.4826(2) 0.35079(17) 0.47565(16) 0.0319(6) Uani 1 1 d . . . . .
H12B H 0.407470 0.343248 0.484373 0.038 Uiso 1 1 calc R U . . .
C13B C 0.5319(2) 0.38962(16) 0.52312(14) 0.0279(5) Uani 1 1 d . . . . .
C14B C 0.4772(3) 0.41668(18) 0.58675(16) 0.0369(7) Uani 1 1 d . . . . .
H14B H 0.401805 0.411062 0.598323 0.044 Uiso 1 1 calc R U . . .
C15B C 0.5314(3) 0.45031(18) 0.63093(16) 0.0393(7) Uani 1 1 d . . . . .
H15B H 0.493972 0.466554 0.673941 0.047 Uiso 1 1 calc R U . . .
C16B C 0.6416(3) 0.46175(18) 0.61471(16) 0.0366(7) Uani 1 1 d . . . . .
H16B H 0.677811 0.486378 0.646185 0.044 Uiso 1 1 calc R U . . .
C17B C 0.6972(3) 0.43736(17) 0.55326(15) 0.0320(6) Uani 1 1 d . . . . .
H17B H 0.771580 0.446134 0.541818 0.038 Uiso 1 1 calc R U . . .
C18B C 0.6443(2) 0.39936(15) 0.50717(14) 0.0255(5) Uani 1 1 d . . . . .
C19B C 1.0245(2) 0.29936(15) 0.08007(13) 0.0227(5) Uani 1 1 d . . . . .
H19C H 0.989326 0.251750 0.073814 0.027 Uiso 1 1 calc R U . . .
H19D H 1.065495 0.285975 0.122495 0.027 Uiso 1 1 calc R U . . .
C20B C 1.1055(2) 0.31400(15) 0.01704(13) 0.0241(5) Uani 1 1 d . . . . .
C21B C 1.0809(2) 0.30576(16) -0.05169(14) 0.0283(5) Uani 1 1 d . . . . .
H21B H 1.011830 0.291295 -0.059388 0.034 Uiso 1 1 calc R U . . .
C22B C 1.1571(3) 0.31873(17) -0.10701(15) 0.0340(6) Uani 1 1 d . . . . .
H22B H 1.142264 0.311863 -0.153478 0.041 Uiso 1 1 calc R U . . .
C23B C 1.2575(3) 0.34228(16) -0.09512(15) 0.0329(6) Uani 1 1 d . . . . .
C24B C 1.3404(3) 0.35868(18) -0.14927(19) 0.0444(8) Uani 1 1 d . . . . .
H24B H 1.329233 0.353699 -0.196824 0.053 Uiso 1 1 calc R U . . .
C25B C 1.4356(3) 0.38144(19) -0.1343(2) 0.0512(10) Uani 1 1 d . . . . .
H25B H 1.490196 0.392720 -0.171436 0.061 Uiso 1 1 calc R U . . .
C26B C 1.4540(3) 0.38844(19) -0.0643(2) 0.0494(10) Uani 1 1 d . . . . .
H26B H 1.521315 0.404202 -0.054518 0.059 Uiso 1 1 calc R U . . .
C27B C 1.3762(2) 0.37284(19) -0.0097(2) 0.0405(7) Uani 1 1 d . . . . .
H27B H 1.389502 0.377770 0.037491 0.049 Uiso 1 1 calc R U . . .
C28B C 1.2765(2) 0.34943(15) -0.02432(15) 0.0290(6) Uani 1 1 d . . . . .
C29B C 1.0416(2) 0.38171(15) 0.25015(14) 0.0243(5) Uani 1 1 d . . . . .
C30B C 1.0405(2) 0.29320(15) 0.27541(12) 0.0206(4) Uani 1 1 d . . . . .
C31B C 0.6677(2) 0.29501(16) 0.10767(15) 0.0271(5) Uani 1 1 d . . . . .
H31C H 0.667378 0.300013 0.055697 0.032 Uiso 1 1 calc R U . . .
H31D H 0.591381 0.291668 0.128181 0.032 Uiso 1 1 calc R U . . .
C32B C 0.7389(2) 0.21646(15) 0.13056(13) 0.0214(5) Uani 1 1 d . . . . .
Cl1 Cl 1.23356(6) 0.56918(5) 0.15732(4) 0.03700(16) Uani 1 1 d . . . . .
O10 O 1.3153(3) 0.5561(2) 0.20578(15) 0.0735(9) Uani 1 1 d . . . . .
O11 O 1.2232(2) 0.49588(15) 0.13000(16) 0.0583(7) Uani 1 1 d . . . . .
O12 O 1.2633(2) 0.62742(15) 0.10151(13) 0.0521(7) Uani 1 1 d . . . . .
O13 O 1.1313(3) 0.59854(19) 0.19367(19) 0.0769(10) Uani 1 1 d . . . . .
Cl2 Cl 1.77329(7) -0.25664(8) 0.31411(6) 0.0613(3) Uani 1 1 d . . . . .
O21A O 1.8016(5) -0.1929(4) 0.3536(3) 0.0700(19) Uiso 0.524(6) 1 d . . P A 1
O22A O 1.7227(4) -0.2093(3) 0.2515(3) 0.0475(13) Uiso 0.524(6) 1 d . . P A 1
O23A O 1.8761(5) -0.2949(4) 0.2814(3) 0.0595(16) Uiso 0.524(6) 1 d . . P A 1
O24A O 1.7063(5) -0.3005(3) 0.3498(3) 0.0576(16) Uiso 0.524(6) 1 d . . P A 1
O21B O 1.7254(6) -0.3358(4) 0.3030(4) 0.075(2) Uiso 0.476(6) 1 d . . P A 2
O22B O 1.7332(6) -0.2687(4) 0.3942(4) 0.079(2) Uiso 0.476(6) 1 d . . P A 2
O23B O 1.7148(7) -0.1915(5) 0.2809(5) 0.080(2) Uiso 0.476(6) 1 d . . P A 2
O24B O 1.8830(9) -0.2749(7) 0.3101(6) 0.113(4) Uiso 0.476(6) 1 d . . P A 2
O1W O 0.85448(16) 0.03344(12) 0.49034(10) 0.0264(4) Uani 1 1 d D . . . .
H1W1 H 0.886(2) 0.0124(18) 0.4551(13) 0.032 Uiso 1 1 d D U . . .
H1W2 H 0.7878(15) 0.0410(19) 0.4838(16) 0.032 Uiso 1 1 d D U . . .
O2W O 1.21272(16) 0.12381(11) 0.22986(10) 0.0263(4) Uani 1 1 d D . . . .
H2W1 H 1.243(2) 0.1609(14) 0.2091(16) 0.032 Uiso 1 1 d D U . . .
H2W2 H 1.257(2) 0.0817(13) 0.2207(16) 0.032 Uiso 1 1 d D U . . .
O3W O 0.92196(16) 0.17249(11) 0.40478(10) 0.0268(4) Uani 1 1 d D . . . .
H3W1 H 0.930(3) 0.2142(13) 0.4235(15) 0.032 Uiso 1 1 d D U . . .
H3W2 H 0.904(3) 0.1397(15) 0.4383(13) 0.032 Uiso 1 1 d D U . . .
O4W O 1.16346(16) 0.10105(12) 0.41334(10) 0.0264(4) Uani 1 1 d D . . . .
H4W1 H 1.154(3) 0.1398(14) 0.4378(15) 0.032 Uiso 1 1 d D U . . .
H4W2 H 1.151(3) 0.0598(13) 0.4378(15) 0.032 Uiso 1 1 d D U . . .
O5W O 0.93846(16) 0.09043(11) 0.23737(11) 0.0296(4) Uani 1 1 d D . . . .
H5W1 H 0.901(2) 0.1297(14) 0.2181(16) 0.036 Uiso 1 1 d D U . . .
H5W2 H 0.903(2) 0.0510(14) 0.2425(18) 0.036 Uiso 1 1 d D U . . .
O6W O 0.93654(18) 0.32221(13) 0.45357(12) 0.0351(5) Uani 1 1 d D . . . .
H6W1 H 0.8715(16) 0.3449(19) 0.4518(19) 0.042 Uiso 1 1 d D U . . .
H6W2 H 0.978(2) 0.3558(17) 0.4447(19) 0.042 Uiso 1 1 d D U . . .
O7W O 1.32056(19) 0.25127(14) 0.15113(11) 0.0383(5) Uani 1 1 d D . . . .
H7W1 H 1.285(3) 0.275(2) 0.1181(15) 0.046 Uiso 1 1 d D U . . .
H7W2 H 1.377(2) 0.224(2) 0.1307(17) 0.046 Uiso 1 1 d D U . . .
O8W O 0.8552(2) -0.05183(14) 0.24480(11) 0.0388(5) Uani 1 1 d D . . . .
H8W1 H 0.818(3) -0.0878(18) 0.2634(17) 0.047 Uiso 1 1 d D U . . .
H8W2 H 0.867(3) -0.061(2) 0.2018(10) 0.047 Uiso 1 1 d D U . . .
O9W O 1.49617(18) 0.15566(14) 0.09162(14) 0.0425(5) Uani 1 1 d D . . . .
H9W1 H 1.491(3) 0.1059(12) 0.103(2) 0.051 Uiso 1 1 d D U . . .
H9W2 H 1.5634(17) 0.160(2) 0.095(2) 0.051 Uiso 1 1 d D U . . .
O10W O 1.2715(2) 0.32745(19) 0.37145(15) 0.0555(7) Uani 1 1 d D . . . .
H10W H 1.223(3) 0.301(2) 0.362(2) 0.067 Uiso 1 1 d D U . . .
H10Y H 1.299(3) 0.349(2) 0.3340(15) 0.067 Uiso 1 1 d D U . . .
O11W O 1.1277(2) 0.21933(16) 0.50555(14) 0.0492(6) Uani 1 1 d D . . . .
H11W H 1.075(2) 0.254(2) 0.497(2) 0.059 Uiso 1 1 d D U . . .
H11Y H 1.160(3) 0.225(2) 0.5388(16) 0.059 Uiso 1 1 d D U . . .
O12W O 1.1033(2) 0.42010(16) 0.43812(15) 0.0522(6) Uani 1 1 d D . . . .
H12W H 1.093(3) 0.4652(15) 0.4140(19) 0.063 Uiso 1 1 d D U . . .
H12Y H 1.164(2) 0.395(2) 0.419(2) 0.063 Uiso 1 1 d D U . . .
O13W O 1.3620(2) 0.36792(16) 0.23421(16) 0.0524(6) Uani 1 1 d D . . . .
H13W H 1.343(3) 0.3334(18) 0.2085(19) 0.063 Uiso 1 1 d D U . . .
H13Y H 1.334(3) 0.4105(15) 0.213(2) 0.063 Uiso 1 1 d D U . . .
O14W O 1.0716(3) 0.5594(2) 0.3529(2) 0.0278(12) Uiso 0.454(6) 1 d . . P B 1
O15W O 1.1350(4) 0.4288(3) 0.5770(2) 0.0358(13) Uiso 0.481(6) 1 d . . P C 2
O16W O 0.9758(17) 0.5747(12) 0.4152(11) 0.011(6) Uiso 0.068(5) 1 d . . P D 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5W Ca1 O4W 156.83(7) . . ?
O5W Ca1 O2W 95.59(7) . . ?
O4W Ca1 O2W 94.75(7) . . ?
O5W Ca1 O3W 98.27(7) . . ?
O4W Ca1 O3W 79.62(7) . . ?
O2W Ca1 O3W 156.50(7) . . ?
O5W Ca1 O2B 122.88(6) . . ?
O4W Ca1 O2B 79.81(6) . . ?
O2W Ca1 O2B 75.86(6) . . ?
O3W Ca1 O2B 80.67(7) . . ?
O5W Ca1 O2A 75.78(7) . . ?
O4W Ca1 O2A 81.29(6) . . ?
O2W Ca1 O2A 124.96(6) . . ?
O3W Ca1 O2A 77.08(6) . . ?
O2B Ca1 O2A 153.00(6) . . ?
O5W Ca1 O1A 85.01(6) . . ?
O4W Ca1 O1A 77.95(6) . . ?
O2W Ca1 O1A 74.23(6) . . ?
O3W Ca1 O1A 125.76(6) . . ?
O2B Ca1 O1A 140.74(6) . . ?
O2A Ca1 O1A 51.12(5) . . ?
O5W Ca1 O1B 72.62(6) . . ?
O4W Ca1 O1B 128.16(6) . . ?
O2W Ca1 O1B 89.61(6) . . ?
O3W Ca1 O1B 76.64(6) . . ?
O2B Ca1 O1B 51.37(5) . . ?
O2A Ca1 O1B 134.96(6) . . ?
O1A Ca1 O1B 151.06(6) . . ?
O5W Ca1 C30B 98.06(7) . . ?
O4W Ca1 C30B 103.99(7) . . ?
O2W Ca1 C30B 81.14(7) . . ?
O3W Ca1 C30B 78.20(7) . . ?
O2B Ca1 C30B 25.26(6) . . ?
O2A Ca1 C30B 153.30(6) . . ?
O1A Ca1 C30B 155.36(6) . . ?
O1B Ca1 C30B 26.13(6) . . ?
O5W Ca1 C30A 78.40(7) . . ?
O4W Ca1 C30A 79.42(7) . . ?
O2W Ca1 C30A 99.88(7) . . ?
O3W Ca1 C30A 101.44(7) . . ?
O2B Ca1 C30A 158.36(6) . . ?
O2A Ca1 C30A 25.19(6) . . ?
O1A Ca1 C30A 25.96(6) . . ?
O1B Ca1 C30A 150.25(6) . . ?
C30B Ca1 C30A 176.38(7) . . ?
O3A Zn1A O1A 89.58(7) . . ?
O3A Zn1A N3A 82.51(7) . . ?
O1A Zn1A N3A 172.07(7) . . ?
O3A Zn1A N1A 170.80(7) . . ?
O1A Zn1A N1A 81.93(7) . . ?
N3A Zn1A N1A 106.00(8) . . ?
O3A Zn1A N4A 96.85(8) . . ?
O1A Zn1A N4A 99.12(7) . . ?
N3A Zn1A N4A 82.50(8) . . ?
N1A Zn1A N4A 81.09(8) . . ?
O3A Zn1A N2A 103.25(7) . . ?
O1A Zn1A N2A 99.30(7) . . ?
N3A Zn1A N2A 82.03(7) . . ?
N1A Zn1A N2A 81.75(8) . . ?
N4A Zn1A N2A 152.70(7) . . ?
C30A O1A Zn1A 116.59(15) . . ?
C30A O1A Ca1 91.80(14) . . ?
Zn1A O1A Ca1 151.26(8) . . ?
C30A O2A Ca1 95.15(15) . . ?
C32A O3A Zn1A 116.88(16) . . ?
C1A N1A C8A 111.24(19) . . ?
C1A N1A C29A 111.3(2) . . ?
C8A N1A C29A 112.2(2) . . ?
C1A N1A Zn1A 107.96(15) . . ?
C8A N1A Zn1A 106.86(15) . . ?
C29A N1A Zn1A 106.99(14) . . ?
C2A N2A C3A 113.2(2) . . ?
C2A N2A C9A 109.45(19) . . ?
C3A N2A C9A 110.89(19) . . ?
C2A N2A Zn1A 105.08(14) . . ?
C3A N2A Zn1A 106.35(14) . . ?
C9A N2A Zn1A 111.68(14) . . ?
C5A N3A C4A 112.6(2) . . ?
C5A N3A C31A 111.2(2) . . ?
C4A N3A C31A 112.2(2) . . ?
C5A N3A Zn1A 107.53(15) . . ?
C4A N3A Zn1A 106.85(14) . . ?
C31A N3A Zn1A 106.05(15) . . ?
C7A N4A C6A 113.7(2) . . ?
C7A N4A C19A 110.28(19) . . ?
C6A N4A C19A 110.2(2) . . ?
C7A N4A Zn1A 108.36(15) . . ?
C6A N4A Zn1A 104.57(15) . . ?
C19A N4A Zn1A 109.41(14) . . ?
C10A N5A C18A 119.2(2) . . ?
C20A N6A C28A 119.0(2) . . ?
N1A C1A C2A 110.4(2) . . ?
N2A C2A C1A 113.3(2) . . ?
N2A C3A C4A 114.4(2) . . ?
N3A C4A C3A 111.2(2) . . ?
N3A C5A C6A 111.0(2) . . ?
N4A C6A C5A 112.5(2) . . ?
N4A C7A C8A 113.5(2) . . ?
N1A C8A C7A 111.2(2) . . ?
N2A C9A C10A 113.37(19) . . ?
N5A C10A C11A 122.1(2) . . ?
N5A C10A C9A 116.8(2) . . ?
C11A C10A C9A 121.1(2) . . ?
C12A C11A C10A 119.5(3) . . ?
C11A C12A C13A 119.9(3) . . ?
C12A C13A C18A 117.8(2) . . ?
C12A C13A C14A 123.6(3) . . ?
C18A C13A C14A 118.6(3) . . ?
C15A C14A C13A 120.9(3) . . ?
C14A C15A C16A 120.3(3) . . ?
C17A C16A C15A 120.5(3) . . ?
C16A C17A C18A 120.2(3) . . ?
N5A C18A C17A 119.0(2) . . ?
N5A C18A C13A 121.5(2) . . ?
C17A C18A C13A 119.6(2) . . ?
N4A C19A C20A 115.2(2) . . ?
N6A C20A C21A 122.4(2) . . ?
N6A C20A C19A 116.6(2) . . ?
C21A C20A C19A 121.0(2) . . ?
C22A C21A C20A 119.6(2) . . ?
C21A C22A C23A 119.4(2) . . ?
C24A C23A C22A 122.9(2) . . ?
C24A C23A C28A 119.3(2) . . ?
C22A C23A C28A 117.8(2) . . ?
C25A C24A C23A 120.2(3) . . ?
C24A C25A C26A 120.7(3) . . ?
C27A C26A C25A 120.3(3) . . ?
C26A C27A C28A 120.2(3) . . ?
N6A C28A C27A 118.8(2) . . ?
N6A C28A C23A 121.8(2) . . ?
C27A C28A C23A 119.3(2) . . ?
N1A C29A C30A 114.7(2) . . ?
O2A C30A O1A 121.8(2) . . ?
O2A C30A C29A 118.7(2) . . ?
O1A C30A C29A 119.5(2) . . ?
O2A C30A Ca1 59.66(13) . . ?
O1A C30A Ca1 62.24(12) . . ?
C29A C30A Ca1 175.20(17) . . ?
N3A C31A C32A 115.0(2) . . ?
O4A C32A O3A 125.8(3) . . ?
O4A C32A C31A 116.3(2) . . ?
O3A C32A C31A 117.8(2) . . ?
O3B Zn1B O1B 85.10(7) . . ?
O3B Zn1B N2B 108.22(8) . . ?
O1B Zn1B N2B 104.16(7) . . ?
O3B Zn1B N1B 161.36(7) . . ?
O1B Zn1B N1B 77.41(7) . . ?
N2B Zn1B N1B 82.58(8) . . ?
O3B Zn1B N4B 98.44(8) . . ?
O1B Zn1B N4B 104.44(7) . . ?
N2B Zn1B N4B 142.15(8) . . ?
N1B Zn1B N4B 80.02(8) . . ?
O3B Zn1B N3B 79.69(7) . . ?
O1B Zn1B N3B 164.72(7) . . ?
N2B Zn1B N3B 79.56(8) . . ?
N1B Zn1B N3B 117.87(7) . . ?
N4B Zn1B N3B 79.37(8) . . ?
C30B O1B Zn1B 117.89(15) . . ?
C30B O1B Ca1 89.94(14) . . ?
Zn1B O1B Ca1 152.09(8) . . ?
C30B O2B Ca1 96.33(15) . . ?
C32B O3B Zn1B 121.25(16) . . ?
C8B N1B C1B 112.71(19) . . ?
C8B N1B C29B 113.2(2) . . ?
C1B N1B C29B 109.69(19) . . ?
C8B N1B Zn1B 104.04(14) . . ?
C1B N1B Zn1B 107.28(15) . . ?
C29B N1B Zn1B 109.62(15) . . ?
C2B N2B C3B 111.12(19) . . ?
C2B N2B C9B 112.53(19) . . ?
C3B N2B C9B 111.1(2) . . ?
C2B N2B Zn1B 105.05(15) . . ?
C3B N2B Zn1B 108.14(15) . . ?
C9B N2B Zn1B 108.64(14) . . ?
C4B N3B C5B 113.00(19) . . ?
C4B N3B C31B 111.0(2) . . ?
C5B N3B C31B 112.3(2) . . ?
C4B N3B Zn1B 107.66(15) . . ?
C5B N3B Zn1B 106.28(15) . . ?
C31B N3B Zn1B 106.10(14) . . ?
C6B N4B C7B 112.4(2) . . ?
C6B N4B C19B 111.17(19) . . ?
C7B N4B C19B 112.5(2) . . ?
C6B N4B Zn1B 107.50(15) . . ?
C7B N4B Zn1B 108.71(15) . . ?
C19B N4B Zn1B 104.03(14) . . ?
C10B N5B C18B 118.6(2) . . ?
C20B N6B C28B 118.3(2) . . ?
N1B C1B C2B 111.8(2) . . ?
N2B C2B C1B 111.4(2) . . ?
N2B C3B C4B 111.1(2) . . ?
N3B C4B C3B 110.0(2) . . ?
N3B C5B C6B 109.6(2) . . ?
N4B C6B C5B 111.2(2) . . ?
N4B C7B C8B 113.4(2) . . ?
N1B C8B C7B 111.3(2) . . ?
N2B C9B C10B 114.6(2) . . ?
N5B C10B C11B 122.8(2) . . ?
N5B C10B C9B 116.0(2) . . ?
C11B C10B C9B 121.2(2) . . ?
C12B C11B C10B 119.2(3) . . ?
C11B C12B C13B 119.8(3) . . ?
C12B C13B C18B 117.5(2) . . ?
C12B C13B C14B 124.1(3) . . ?
C18B C13B C14B 118.3(3) . . ?
C15B C14B C13B 120.6(3) . . ?
C14B C15B C16B 121.4(3) . . ?
C17B C16B C15B 120.0(3) . . ?
C16B C17B C18B 120.1(3) . . ?
N5B C18B C17B 118.3(3) . . ?
N5B C18B C13B 122.1(2) . . ?
C17B C18B C13B 119.6(3) . . ?
N4B C19B C20B 115.7(2) . . ?
N6B C20B C21B 123.1(2) . . ?
N6B C20B C19B 115.6(2) . . ?
C21B C20B C19B 121.3(2) . . ?
C22B C21B C20B 119.3(3) . . ?
C21B C22B C23B 119.8(3) . . ?
C22B C23B C24B 123.8(3) . . ?
C22B C23B C28B 117.7(3) . . ?
C24B C23B C28B 118.5(3) . . ?
C25B C24B C23B 120.9(4) . . ?
C24B C25B C26B 120.4(3) . . ?
C27B C26B C25B 120.9(3) . . ?
C26B C27B C28B 119.4(4) . . ?
N6B C28B C27B 118.4(3) . . ?
N6B C28B C23B 121.8(3) . . ?
C27B C28B C23B 119.8(3) . . ?
N1B C29B C30B 109.8(2) . . ?
O2B C30B O1B 122.3(2) . . ?
O2B C30B C29B 119.7(2) . . ?
O1B C30B C29B 118.0(2) . . ?
O2B C30B Ca1 58.42(13) . . ?
O1B C30B Ca1 63.92(12) . . ?
C29B C30B Ca1 174.33(17) . . ?
N3B C31B C32B 115.2(2) . . ?
O4B C32B O3B 125.1(2) . . ?
O4B C32B C31B 117.3(2) . . ?
O3B C32B C31B 117.5(2) . . ?
O10 Cl1 O11 110.28(19) . . ?
O10 Cl1 O12 108.94(16) . . ?
O11 Cl1 O12 110.22(17) . . ?
O10 Cl1 O13 108.5(2) . . ?
O11 Cl1 O13 109.19(18) . . ?
O12 Cl1 O13 109.72(19) . . ?
O24B Cl2 O23B 127.0(6) . . ?
O24A Cl2 O23A 119.3(4) . . ?
O24A Cl2 O21A 113.4(4) . . ?
O23A Cl2 O21A 106.6(4) . . ?
O24A Cl2 O22A 111.3(3) . . ?
O23A Cl2 O22A 101.7(3) . . ?
O21A Cl2 O22A 102.8(3) . . ?
O24B Cl2 O22B 105.9(6) . . ?
O23B Cl2 O22B 111.4(5) . . ?
O24B Cl2 O21B 106.8(6) . . ?
O23B Cl2 O21B 110.0(4) . . ?
O22B Cl2 O21B 89.1(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O5W 2.3483(19) . ?
Ca1 O4W 2.3694(18) . ?
Ca1 O2W 2.3745(19) . ?
Ca1 O3W 2.4234(19) . ?
Ca1 O2B 2.4811(18) . ?
Ca1 O2A 2.5159(18) . ?
Ca1 O1A 2.5705(17) . ?
Ca1 O1B 2.6002(17) . ?
Ca1 C30B 2.895(2) . ?
Ca1 C30A 2.903(2) . ?
Zn1A O3A 2.0280(18) . ?
Zn1A O1A 2.0428(17) . ?
Zn1A N3A 2.171(2) . ?
Zn1A N1A 2.183(2) . ?
Zn1A N4A 2.230(2) . ?
Zn1A N2A 2.248(2) . ?
O1A C30A 1.272(3) . ?
O2A C30A 1.241(3) . ?
O3A C32A 1.275(3) . ?
O4A C32A 1.228(3) . ?
N1A C1A 1.477(3) . ?
N1A C8A 1.481(3) . ?
N1A C29A 1.483(3) . ?
N2A C2A 1.478(3) . ?
N2A C3A 1.488(3) . ?
N2A C9A 1.497(3) . ?
N3A C5A 1.476(3) . ?
N3A C4A 1.475(3) . ?
N3A C31A 1.479(3) . ?
N4A C7A 1.479(3) . ?
N4A C6A 1.484(3) . ?
N4A C19A 1.488(3) . ?
N5A C10A 1.321(3) . ?
N5A C18A 1.374(3) . ?
N6A C20A 1.321(3) . ?
N6A C28A 1.364(3) . ?
C1A C2A 1.516(4) . ?
C3A C4A 1.523(4) . ?
C5A C6A 1.515(4) . ?
C7A C8A 1.519(4) . ?
C9A C10A 1.522(3) . ?
C10A C11A 1.415(3) . ?
C11A C12A 1.363(4) . ?
C12A C13A 1.402(4) . ?
C13A C18A 1.417(4) . ?
C13A C14A 1.418(4) . ?
C14A C15A 1.357(5) . ?
C15A C16A 1.411(5) . ?
C16A C17A 1.371(4) . ?
C17A C18A 1.407(4) . ?
C19A C20A 1.511(3) . ?
C20A C21A 1.416(3) . ?
C21A C22A 1.361(3) . ?
C22A C23A 1.414(4) . ?
C23A C24A 1.413(3) . ?
C23A C28A 1.416(3) . ?
C24A C25A 1.359(4) . ?
C25A C26A 1.413(4) . ?
C26A C27A 1.368(4) . ?
C27A C28A 1.412(4) . ?
C29A C30A 1.514(3) . ?
C31A C32A 1.525(4) . ?
Zn1B O3B 2.0030(17) . ?
Zn1B O1B 2.1114(16) . ?
Zn1B N2B 2.186(2) . ?
Zn1B N1B 2.190(2) . ?
Zn1B N4B 2.236(2) . ?
Zn1B N3B 2.288(2) . ?
O1B C30B 1.275(3) . ?
O2B C30B 1.243(3) . ?
O3B C32B 1.278(3) . ?
O4B C32B 1.224(3) . ?
N1B C8B 1.477(3) . ?
N1B C1B 1.479(3) . ?
N1B C29B 1.484(3) . ?
N2B C2B 1.486(3) . ?
N2B C3B 1.486(3) . ?
N2B C9B 1.495(3) . ?
N3B C4B 1.472(3) . ?
N3B C5B 1.473(3) . ?
N3B C31B 1.474(3) . ?
N4B C6B 1.482(3) . ?
N4B C7B 1.488(3) . ?
N4B C19B 1.496(3) . ?
N5B C10B 1.322(3) . ?
N5B C18B 1.370(3) . ?
N6B C20B 1.323(3) . ?
N6B C28B 1.371(3) . ?
C1B C2B 1.511(4) . ?
C3B C4B 1.517(4) . ?
C5B C6B 1.515(4) . ?
C7B C8B 1.524(4) . ?
C9B C10B 1.514(4) . ?
C10B C11B 1.417(4) . ?
C11B C12B 1.366(4) . ?
C12B C13B 1.411(4) . ?
C13B C18B 1.419(4) . ?
C13B C14B 1.420(4) . ?
C14B C15B 1.349(5) . ?
C15B C16B 1.400(5) . ?
C16B C17B 1.374(4) . ?
C17B C18B 1.409(4) . ?
C19B C20B 1.507(3) . ?
C20B C21B 1.408(4) . ?
C21B C22B 1.361(4) . ?
C22B C23B 1.403(5) . ?
C23B C24B 1.412(4) . ?
C23B C28B 1.421(4) . ?
C24B C25B 1.355(5) . ?
C25B C26B 1.405(6) . ?
C26B C27B 1.373(5) . ?
C27B C28B 1.410(4) . ?
C29B C30B 1.518(3) . ?
C31B C32B 1.530(4) . ?
Cl1 O10 1.420(3) . ?
Cl1 O11 1.423(2) . ?
Cl1 O12 1.424(2) . ?
Cl1 O13 1.429(3) . ?
Cl2 O24A 1.281(6) . ?
Cl2 O24B 1.343(11) . ?
Cl2 O23B 1.359(8) . ?
Cl2 O23A 1.453(6) . ?
Cl2 O21A 1.481(6) . ?
Cl2 O22A 1.505(5) . ?
Cl2 O22B 1.562(8) . ?
Cl2 O21B 1.579(7) . ?
