#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/14/4311445.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_4311445
loop_
_publ_author_name
'Carla Bazzicalupi'
'Andrea Bencini'
'Emanuela Berni'
'Antonio Bianchi'
'Andrea Danesi'
'Claudia Giorgi'
'Barbara Valtancoli'
'Carlos Lodeiro'
'João Carlos Lima'
'Fernando Pina'
'M. Alexandra Bernardo'
_publ_contact_author_address
;
Department of Chemistry,
POlo Scientifico,
University of Florence
via della Lastruccia 3
I-50019 Sesto Fiorentino, Firenze, Italy
;
_publ_contact_author_email       andrea.bencini@unifi.it
_publ_contact_author_name        'Prof. Andrea Bencini'
_publ_section_title
;
 New Terpyridine-Containing Macrocycle for the Assembly of Dimeric Zn(II)
 and Cu(II) Complexes Coupled by Bridging Hydroxide Anions and π-Stacking
 Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5134
_journal_page_last               5146
_journal_paper_doi               10.1021/ic049660l
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
;
(C50 H71 N16 O Zn 5+), (CL O4 -1)5
;
_chemical_formula_sum            'C50 H71 Cl5 N16 O21 Zn2'
_chemical_formula_weight         1540.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.970(5)
_cell_angle_beta                 92.79(2)
_cell_angle_gamma                105.610(10)
_cell_formula_units_Z            2
_cell_length_a                   12.647(2)
_cell_length_b                   12.957(2)
_cell_length_c                   20.815(7)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    298
_cell_measurement_theta_max      17
_cell_measurement_theta_min      10
_cell_volume                     3179.6(13)
_computing_cell_refinement       'XSCANS, BRUKER'
_computing_data_collection       'XSCANS, BRUKER'
_computing_data_reduction        'XSCANS, BRUKER'
_computing_molecular_graphics    'ORTEP3 Ver. 1.01β (Farrugia, 1997)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare, 1999)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'SIEMENS P4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.1326
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7224
_diffrn_reflns_theta_full        49.99
_diffrn_reflns_theta_max         49.99
_diffrn_reflns_theta_min         2.19
_diffrn_standards_interval_count 200
_exptl_absorpt_coefficient_mu    3.615
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         6185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0683P)²+5.5956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                3693
_reflns_number_total             6185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049660lsi20040315_023200_1.cif
_cod_data_source_block           '[(ZnLH)2(m-OH)](ClO4)5'
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ_contact_author_adress' replaced with
'_publ_contact_author_address' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_database_code               4311445
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.15738(12) -0.00105(11) 0.23229(7) 0.0391(5) Uani 1 1 d . . .
O1 O 0.3076(8) 0.0592(9) 0.2115(5) 0.042(3) Uani 1 1 d . . .
H100 H 0.318(11) 0.026(9) 0.191(6) 0.02(5) Uiso 1 1 d . . .
Zn2 Zn 0.46321(12) 0.07306(11) 0.24288(7) 0.0379(5) Uani 1 1 d . . .
N1 N 0.1359(7) 0.1261(8) 0.3112(5) 0.043(2) Uani 1 1 d . . .
C1 C 0.1293(9) 0.2222(10) 0.3013(6) 0.045(3) Uani 1 1 d . . .
C2 C 0.1135(11) 0.3024(11) 0.3531(8) 0.070(4) Uani 1 1 d . . .
H2 H 0.1080 0.3693 0.3462 0.084 Uiso 1 1 calc R . .
C3 C 0.1061(12) 0.2817(12) 0.4142(9) 0.087(5) Uani 1 1 d . . .
H3 H 0.0986 0.3360 0.4499 0.105 Uiso 1 1 calc R . .
C4 C 0.1096(11) 0.1813(12) 0.4234(6) 0.069(4) Uani 1 1 d . . .
H4 H 0.1016 0.1657 0.4647 0.082 Uiso 1 1 calc R . .
C5 C 0.1252(9) 0.1034(10) 0.3700(7) 0.048(3) Uani 1 1 d . . .
C6 C 0.1361(9) -0.0070(10) 0.3733(6) 0.045(3) Uani 1 1 d . . .
C7 C 0.1212(10) -0.0477(12) 0.4286(7) 0.065(4) Uani 1 1 d . . .
H7 H 0.1076 -0.0036 0.4673 0.078 Uiso 1 1 calc R . .
C8 C 0.1260(12) -0.1508(14) 0.4277(7) 0.076(4) Uani 1 1 d . . .
H8 H 0.1157 -0.1786 0.4652 0.091 Uiso 1 1 calc R . .
C9 C 0.1469(10) -0.2139(11) 0.3693(7) 0.061(4) Uani 1 1 d . . .
H9 H 0.1516 -0.2850 0.3669 0.074 Uiso 1 1 calc R . .
C10 C 0.1606(9) -0.1699(11) 0.3143(6) 0.045(3) Uani 1 1 d . . .
N2 N 0.1557(7) -0.0673(8) 0.3175(4) 0.037(2) Uani 1 1 d . . .
C11 C 0.1802(9) -0.2290(9) 0.2490(6) 0.043(3) Uani 1 1 d . . .
C12 C 0.2054(10) -0.3294(10) 0.2403(7) 0.055(4) Uani 1 1 d . . .
H12 H 0.2107 -0.3599 0.2763 0.066 Uiso 1 1 calc R . .
C13 C 0.2220(11) -0.3818(11) 0.1802(9) 0.076(5) Uani 1 1 d . . .
H13 H 0.2374 -0.4494 0.1738 0.091 Uiso 1 1 calc R . .
C14 C 0.2159(11) -0.3336(12) 0.1283(8) 0.072(4) Uani 1 1 d . . .
H14 H 0.2276 -0.3688 0.0862 0.086 Uiso 1 1 calc R . .
C15 C 0.1926(9) -0.2340(11) 0.1378(7) 0.054(4) Uani 1 1 d . . .
N3 N 0.1748(7) -0.1823(7) 0.1985(5) 0.043(2) Uani 1 1 d . . .
C16 C 0.1856(11) -0.1755(10) 0.0833(6) 0.057(4) Uani 1 1 d . . .
H16A H 0.2146 -0.0965 0.1021 0.068 Uiso 1 1 calc R . .
H16B H 0.2326 -0.1966 0.0504 0.068 Uiso 1 1 calc R . .
N4 N 0.0757(8) -0.1985(8) 0.0507(5) 0.057(3) Uani 1 1 d . . .
C17 C 0.0427(10) -0.3077(10) 0.0031(6) 0.074(4) Uani 1 1 d . . .
H17A H 0.0330 -0.3652 0.0270 0.088 Uiso 1 1 calc R . .
H17B H 0.1004 -0.3137 -0.0254 0.088 Uiso 1 1 calc R . .
C18 C -0.0629(11) -0.3232(13) -0.0384(6) 0.080(5) Uani 1 1 d . . .
H18A H -0.0516 -0.2679 -0.0640 0.096 Uiso 1 1 calc R . .
H18B H -0.0835 -0.3954 -0.0693 0.096 Uiso 1 1 calc R . .
N5 N -0.1548(9) -0.3138(8) 0.0027(5) 0.057(3) Uani 1 1 d . . .
C19 C -0.2076(11) -0.4123(10) 0.0258(6) 0.064(4) Uani 1 1 d . . .
H19A H -0.1544 -0.4521 0.0318 0.077 Uiso 1 1 calc R . .
H19B H -0.2680 -0.4612 -0.0068 0.077 Uiso 1 1 calc R . .
C20 C -0.2502(10) -0.3758(10) 0.0903(6) 0.060(4) Uani 1 1 d . . .
H20A H -0.3074 -0.3407 0.0842 0.072 Uiso 1 1 calc R . .
H20B H -0.2805 -0.4384 0.1089 0.072 Uiso 1 1 calc R . .
N6 N -0.1553(8) -0.2977(7) 0.1335(4) 0.049(3) Uani 1 1 d . . .
C21 C -0.1825(9) -0.2268(10) 0.1919(6) 0.054(3) Uani 1 1 d . . .
H21A H -0.2215 -0.2714 0.2199 0.065 Uiso 1 1 calc R . .
H21B H -0.2296 -0.1857 0.1783 0.065 Uiso 1 1 calc R . .
C22 C -0.0769(9) -0.1493(10) 0.2290(5) 0.052(3) Uani 1 1 d . . .
H22A H -0.0938 -0.1052 0.2692 0.062 Uiso 1 1 calc R . .
H22B H -0.0320 -0.1927 0.2423 0.062 Uiso 1 1 calc R . .
N7 N -0.0110(7) -0.0742(7) 0.1935(4) 0.039(2) Uani 1 1 d . . .
H7A H -0.0122 -0.1146 0.1515 0.047 Uiso 1 1 calc R . .
C23 C -0.0651(10) 0.0127(10) 0.1880(7) 0.067(4) Uani 1 1 d . . .
H23A H -0.1383 -0.0215 0.1638 0.080 Uiso 1 1 calc R . .
H23B H -0.0728 0.0529 0.2320 0.080 Uiso 1 1 calc R . .
C24 C 0.0019(11) 0.0901(11) 0.1530(7) 0.066(4) Uani 1 1 d . . .
H24A H -0.0013 0.0516 0.1069 0.079 Uiso 1 1 calc R . .
H24B H -0.0307 0.1501 0.1538 0.079 Uiso 1 1 calc R . .
N8 N 0.1168(8) 0.1366(8) 0.1810(5) 0.049(3) Uani 1 1 d . . .
H8A H 0.1606 0.1471 0.1483 0.059 Uiso 1 1 calc R . .
C25 C 0.1405(10) 0.2397(10) 0.2337(7) 0.060(4) Uani 1 1 d . . .
H25A H 0.0906 0.2810 0.2243 0.071 Uiso 1 1 calc R . .
H25B H 0.2153 0.2842 0.2327 0.071 Uiso 1 1 calc R . .
N9 N 0.4841(8) -0.0803(8) 0.1918(5) 0.049(3) Uani 1 1 d . . .
C26 C 0.4968(9) -0.1006(9) 0.1294(7) 0.044(3) Uani 1 1 d . . .
C27 C 0.5058(11) -0.2031(12) 0.0955(7) 0.072(4) Uani 1 1 d . . .
H27 H 0.5123 -0.2181 0.0502 0.087 Uiso 1 1 calc R . .
C28 C 0.5048(11) -0.2795(12) 0.1297(11) 0.085(6) Uani 1 1 d . . .
H28 H 0.5128 -0.3478 0.1085 0.102 Uiso 1 1 calc R . .
C29 C 0.4921(11) -0.2570(12) 0.1959(10) 0.078(5) Uani 1 1 d . . .
H29 H 0.4906 -0.3102 0.2196 0.093 Uiso 1 1 calc R . .
C30 C 0.4819(9) -0.1570(11) 0.2265(8) 0.057(4) Uani 1 1 d . . .
C31 C 0.4604(9) -0.1217(11) 0.2959(7) 0.050(3) Uani 1 1 d . . .
C32 C 0.4495(10) -0.1884(12) 0.3419(10) 0.074(5) Uani 1 1 d . . .
H32 H 0.4566 -0.2596 0.3296 0.089 Uiso 1 1 calc R . .
C33 C 0.4291(13) -0.1477(17) 0.4030(10) 0.091(6) Uani 1 1 d . . .
H33 H 0.4223 -0.1913 0.4334 0.110 Uiso 1 1 calc R . .
C34 C 0.4177(11) -0.0443(16) 0.4223(7) 0.081(5) Uani 1 1 d . . .
H34 H 0.4005 -0.0176 0.4646 0.097 Uiso 1 1 calc R . .
C35 C 0.4323(10) 0.0187(12) 0.3775(7) 0.054(4) Uani 1 1 d . . .
N10 N 0.4514(7) -0.0199(8) 0.3160(5) 0.043(3) Uani 1 1 d . . .
C36 C 0.4245(9) 0.1325(13) 0.3921(7) 0.057(4) Uani 1 1 d . . .
C37 C 0.4040(11) 0.1833(16) 0.4542(8) 0.079(5) Uani 1 1 d . . .
H37 H 0.3943 0.1450 0.4873 0.095 Uiso 1 1 calc R . .
C38 C 0.3981(13) 0.2891(18) 0.4669(8) 0.102(6) Uani 1 1 d . . .
H38 H 0.3853 0.3243 0.5087 0.122 Uiso 1 1 calc R . .
C39 C 0.4111(11) 0.3418(13) 0.4176(9) 0.083(5) Uani 1 1 d . . .
H39 H 0.4069 0.4141 0.4254 0.099 Uiso 1 1 calc R . .
C40 C 0.4309(10) 0.2896(12) 0.3552(7) 0.061(4) Uani 1 1 d . . .
N11 N 0.4402(7) 0.1851(9) 0.3443(5) 0.046(3) Uani 1 1 d . . .
C41 C 0.4418(12) 0.3433(11) 0.2994(7) 0.075(5) Uani 1 1 d . . .
H41A H 0.4101 0.2869 0.2588 0.090 Uiso 1 1 calc R . .
H41B H 0.3976 0.3947 0.3054 0.090 Uiso 1 1 calc R . .
N12 N 0.5520(9) 0.4024(8) 0.2904(5) 0.058(3) Uani 1 1 d . . .
C42 C 0.5875(11) 0.5084(10) 0.3381(7) 0.074(4) Uani 1 1 d . . .
H42A H 0.5327 0.5478 0.3358 0.089 Uiso 1 1 calc R . .
H42B H 0.5947 0.4976 0.3825 0.089 Uiso 1 1 calc R . .
C43 C 0.6923(16) 0.5728(12) 0.3243(8) 0.104(6) Uani 1 1 d . . .
H43A H 0.7174 0.6417 0.3584 0.125 Uiso 1 1 calc R . .
H43B H 0.6821 0.5907 0.2821 0.125 Uiso 1 1 calc R . .
N13 N 0.7792(10) 0.5144(9) 0.3219(6) 0.077(3) Uani 1 1 d . . .
C44 C 0.8455(14) 0.5364(12) 0.3867(8) 0.097(6) Uani 1 1 d . . .
H44A H 0.8015 0.5508 0.4228 0.117 Uiso 1 1 calc R . .
H44B H 0.9095 0.6003 0.3920 0.117 Uiso 1 1 calc R . .
C45 C 0.8809(11) 0.4359(12) 0.3870(7) 0.086(5) Uani 1 1 d . . .
H45A H 0.9337 0.4276 0.3554 0.103 Uiso 1 1 calc R . .
H45B H 0.9154 0.4412 0.4308 0.103 Uiso 1 1 calc R . .
N14 N 0.7813(8) 0.3418(9) 0.3687(5) 0.064(3) Uani 1 1 d . . .
C46 C 0.8039(10) 0.2346(11) 0.3462(6) 0.070(4) Uani 1 1 d . . .
H46A H 0.8406 0.2173 0.3827 0.084 Uiso 1 1 calc R . .
H46B H 0.8516 0.2371 0.3111 0.084 Uiso 1 1 calc R . .
C47 C 0.6939(10) 0.1472(10) 0.3207(6) 0.062(4) Uani 1 1 d . . .
H47A H 0.7073 0.0756 0.3071 0.075 Uiso 1 1 calc R . .
H47B H 0.6484 0.1450 0.3568 0.075 Uiso 1 1 calc R . .
N15 N 0.6317(7) 0.1657(7) 0.2641(4) 0.042(2) Uani 1 1 d . . .
H15 H 0.6326 0.2380 0.2758 0.050 Uiso 1 1 calc R . .
C48 C 0.6846(10) 0.1519(10) 0.2029(6) 0.057(4) Uani 1 1 d . . .
H48A H 0.6918 0.0775 0.1905 0.069 Uiso 1 1 calc R . .
H48B H 0.7582 0.2034 0.2108 0.069 Uiso 1 1 calc R . .
C49 C 0.6200(10) 0.1712(10) 0.1478(6) 0.055(4) Uani 1 1 d . . .
H49A H 0.6170 0.2471 0.1588 0.066 Uiso 1 1 calc R . .
H49B H 0.6561 0.1596 0.1079 0.066 Uiso 1 1 calc R . .
N16 N 0.5087(7) 0.0966(7) 0.1360(4) 0.041(2) Uani 1 1 d . . .
H16 H 0.4616 0.1286 0.1191 0.049 Uiso 1 1 calc R . .
C50 C 0.4973(10) -0.0137(10) 0.0918(6) 0.059(4) Uani 1 1 d . . .
H50A H 0.5579 -0.0082 0.0647 0.070 Uiso 1 1 calc R . .
H50B H 0.4290 -0.0365 0.0622 0.070 Uiso 1 1 calc R . .
O23 O 0.2875(9) 0.5216(8) 0.4913(5) 0.095(3) Uani 1 1 d . . .
O22 O 0.2970(8) 0.7048(7) 0.4950(4) 0.089(3) Uani 1 1 d . . .
O34 O -0.0501(8) 0.5012(8) 0.1270(5) 0.090(3) Uani 1 1 d . . .
O14 O 0.2983(9) 1.0285(10) 0.5717(5) 0.111(4) Uani 1 1 d . . .
O54 O 0.2059(9) -0.0491(8) -0.0398(5) 0.100(3) Uani 1 1 d . . .
O13 O 0.2820(8) 1.1342(9) 0.6745(4) 0.095(3) Uani 1 1 d . . .
O32 O -0.0577(9) 0.5626(9) 0.2387(5) 0.123(4) Uani 1 1 d . . .
O51 O 0.1273(10) 0.0793(11) 0.0176(6) 0.151(5) Uani 1 1 d . . .
O31 O -0.1978(10) 0.4173(9) 0.1795(6) 0.127(4) Uani 1 1 d . . .
O52 O 0.2623(11) 0.1340(9) -0.0420(6) 0.139(5) Uani 1 1 d . . .
O12 O 0.2155(15) 1.1681(10) 0.5809(6) 0.199(8) Uani 1 1 d . . .
O42 O 0.4573(13) 0.4820(8) 0.1741(6) 0.166(7) Uani 1 1 d . . .
O21 O 0.1453(10) 0.5632(9) 0.4401(6) 0.130(4) Uani 1 1 d . . .
O44 O 0.4499(13) 0.3061(10) 0.1349(7) 0.194(8) Uani 1 1 d . . .
O11 O 0.1311(9) 1.0108(10) 0.6068(6) 0.136(5) Uani 1 1 d . . .
O43 O 0.4321(13) 0.4090(13) 0.0592(7) 0.181(6) Uani 1 1 d . . .
O41 O 0.2968(12) 0.3588(12) 0.1194(6) 0.155(5) Uani 1 1 d . . .
O53 O 0.2958(13) 0.0824(10) 0.0531(8) 0.215(9) Uani 1 1 d . . .
O33 O -0.0290(14) 0.3932(13) 0.1965(8) 0.201(7) Uani 1 1 d . . .
O24 O 0.3129(12) 0.5877(8) 0.3970(5) 0.132(5) Uani 1 1 d . . .
Cl5 Cl 0.2254(3) 0.0611(3) -0.00310(18) 0.0631(10) Uani 1 1 d . . .
Cl3 Cl -0.0837(3) 0.4646(3) 0.18486(18) 0.0673(10) Uani 1 1 d . . .
Cl4 Cl 0.4120(4) 0.3893(3) 0.1222(2) 0.0872(13) Uani 1 1 d . . .
Cl2 Cl 0.2614(4) 0.5947(3) 0.45491(19) 0.0700(10) Uani 1 1 d . . .
Cl1 Cl 0.2326(3) 1.0896(3) 0.60894(17) 0.0677(10) 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'
O O 0.0492 0.0322 '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
_geom_angle_publ_flag
O1 Zn1 N7 145.6(4) . . ?
O1 Zn1 N1 104.0(4) . . ?
N7 Zn1 N1 98.0(3) . . ?
O1 Zn1 N2 112.4(4) . . ?
N7 Zn1 N2 98.4(3) . . ?
N1 Zn1 N2 75.5(4) . . ?
O1 Zn1 N3 89.9(4) . . ?
N7 Zn1 N3 85.5(3) . . ?
N1 Zn1 N3 147.3(4) . . ?
N2 Zn1 N3 71.8(4) . . ?
O1 Zn1 N8 83.7(4) . . ?
N7 Zn1 N8 77.4(3) . . ?
N1 Zn1 N8 73.8(4) . . ?
N2 Zn1 N8 148.1(4) . . ?
N3 Zn1 N8 138.0(3) . . ?
Zn1 O1 Zn2 139.7(6) . . ?
O1 Zn2 N15 150.3(4) . . ?
O1 Zn2 N9 102.8(4) . . ?
N15 Zn2 N9 98.3(3) . . ?
O1 Zn2 N10 105.1(4) . . ?
N15 Zn2 N10 100.2(3) . . ?
N9 Zn2 N10 75.9(4) . . ?
O1 Zn2 N11 87.8(4) . . ?
N15 Zn2 N11 85.5(3) . . ?
N9 Zn2 N11 147.4(4) . . ?
N10 Zn2 N11 71.6(4) . . ?
O1 Zn2 N16 87.4(4) . . ?
N15 Zn2 N16 78.2(3) . . ?
N9 Zn2 N16 74.7(4) . . ?
N10 Zn2 N16 150.0(4) . . ?
N11 Zn2 N16 137.2(3) . . ?
C5 N1 C1 121.4(10) . . ?
C5 N1 Zn1 117.0(8) . . ?
C1 N1 Zn1 121.6(8) . . ?
N1 C1 C2 120.4(12) . . ?
N1 C1 C25 117.7(11) . . ?
C2 C1 C25 121.9(13) . . ?
C3 C2 C1 118.9(13) . . ?
C2 C3 C4 120.3(13) . . ?
C3 C4 C5 118.6(13) . . ?
N1 C5 C4 120.3(12) . . ?
N1 C5 C6 115.0(11) . . ?
C4 C5 C6 124.6(13) . . ?
N2 C6 C7 121.1(11) . . ?
N2 C6 C5 115.4(11) . . ?
C7 C6 C5 123.4(13) . . ?
C8 C7 C6 121.0(13) . . ?
C7 C8 C9 117.9(13) . . ?
C8 C9 C10 119.3(12) . . ?
N2 C10 C9 120.7(11) . . ?
N2 C10 C11 114.5(11) . . ?
C9 C10 C11 124.7(13) . . ?
C6 N2 C10 120.0(10) . . ?
C6 N2 Zn1 116.9(8) . . ?
C10 N2 Zn1 122.6(8) . . ?
N3 C11 C12 121.1(11) . . ?
N3 C11 C10 117.5(11) . . ?
C12 C11 C10 121.4(12) . . ?
C13 C12 C11 120.1(12) . . ?
C12 C13 C14 118.6(12) . . ?
C13 C14 C15 120.6(13) . . ?
N3 C15 C14 120.3(13) . . ?
N3 C15 C16 116.0(11) . . ?
C14 C15 C16 123.7(14) . . ?
C11 N3 C15 119.2(10) . . ?
C11 N3 Zn1 112.9(8) . . ?
C15 N3 Zn1 127.3(9) . . ?
N4 C16 C15 114.6(10) . . ?
C16 N4 C17 110.7(9) . . ?
N4 C17 C18 110.4(11) . . ?
N5 C18 C17 112.1(10) . . ?
C19 N5 C18 115.5(10) . . ?
N5 C19 C20 108.4(10) . . ?
N6 C20 C19 105.4(10) . . ?
C20 N6 C21 114.7(9) . . ?
N6 C21 C22 107.7(10) . . ?
N7 C22 C21 116.1(9) . . ?
C22 N7 C23 109.6(9) . . ?
C22 N7 Zn1 116.0(7) . . ?
C23 N7 Zn1 110.3(7) . . ?
C24 C23 N7 110.0(10) . . ?
N8 C24 C23 114.0(10) . . ?
C24 N8 C25 114.9(9) . . ?
C24 N8 Zn1 105.0(7) . . ?
C25 N8 Zn1 106.6(6) . . ?
N8 C25 C1 114.0(9) . . ?
C26 N9 C30 120.8(11) . . ?
C26 N9 Zn2 121.5(8) . . ?
C30 N9 Zn2 117.7(9) . . ?
N9 C26 C27 121.3(12) . . ?
N9 C26 C50 119.5(10) . . ?
C27 C26 C50 119.1(13) . . ?
C28 C27 C26 118.3(14) . . ?
C27 C28 C29 120.0(15) . . ?
C30 C29 C28 119.6(15) . . ?
N9 C30 C29 120.0(14) . . ?
N9 C30 C31 113.3(11) . . ?
C29 C30 C31 126.6(15) . . ?
N10 C31 C32 118.4(13) . . ?
N10 C31 C30 117.1(11) . . ?
C32 C31 C30 124.5(14) . . ?
C33 C32 C31 119.0(16) . . ?
C32 C33 C34 121.8(17) . . ?
C35 C34 C33 117.6(16) . . ?
N10 C35 C34 122.0(15) . . ?
N10 C35 C36 114.7(12) . . ?
C34 C35 C36 123.3(15) . . ?
C35 N10 C31 121.2(11) . . ?
C35 N10 Zn2 122.7(9) . . ?
C31 N10 Zn2 116.1(9) . . ?
N11 C36 C37 121.4(14) . . ?
N11 C36 C35 117.5(12) . . ?
C37 C36 C35 121.1(15) . . ?
C38 C37 C36 120.1(16) . . ?
C39 C38 C37 118.5(17) . . ?
C38 C39 C40 120.8(16) . . ?
N11 C40 C39 119.7(14) . . ?
N11 C40 C41 118.0(13) . . ?
C39 C40 C41 122.3(15) . . ?
C36 N11 C40 119.4(12) . . ?
C36 N11 Zn2 113.2(9) . . ?
C40 N11 Zn2 127.1(9) . . ?
N12 C41 C40 116.9(11) . . ?
C41 N12 C42 109.9(10) . . ?
C43 C42 N12 109.9(12) . . ?
C42 C43 N13 113.1(12) . . ?
C44 N13 C43 113.8(12) . . ?
N13 C44 C45 106.8(12) . . ?
N14 C45 C44 106.7(12) . . ?
C45 N14 C46 113.7(11) . . ?
N14 C46 C47 107.8(10) . . ?
N15 C47 C46 114.3(9) . . ?
C48 N15 C47 113.3(9) . . ?
C48 N15 Zn2 109.1(7) . . ?
C47 N15 Zn2 115.7(7) . . ?
N15 C48 C49 111.6(9) . . ?
N16 C49 C48 110.4(9) . . ?
C49 N16 C50 114.4(9) . . ?
C49 N16 Zn2 105.1(6) . . ?
C50 N16 Zn2 108.5(6) . . ?
N16 C50 C26 112.8(9) . . ?
O53 Cl5 O52 112.5(9) . . ?
O53 Cl5 O51 106.4(10) . . ?
O52 Cl5 O51 105.9(8) . . ?
O53 Cl5 O54 110.6(7) . . ?
O52 Cl5 O54 110.8(7) . . ?
O51 Cl5 O54 110.4(8) . . ?
O33 Cl3 O31 110.9(9) . . ?
O33 Cl3 O34 110.0(8) . . ?
O31 Cl3 O34 112.0(7) . . ?
O33 Cl3 O32 111.4(9) . . ?
O31 Cl3 O32 106.3(7) . . ?
O34 Cl3 O32 106.2(6) . . ?
O44 Cl4 O42 107.4(7) . . ?
O44 Cl4 O41 109.3(10) . . ?
O42 Cl4 O41 109.6(10) . . ?
O44 Cl4 O43 113.5(10) . . ?
O42 Cl4 O43 113.1(9) . . ?
O41 Cl4 O43 103.8(8) . . ?
O24 Cl2 O21 111.0(8) . . ?
O24 Cl2 O22 110.1(6) . . ?
O21 Cl2 O22 108.7(7) . . ?
O24 Cl2 O23 110.0(7) . . ?
O21 Cl2 O23 107.5(7) . . ?
O22 Cl2 O23 109.5(6) . . ?
O12 Cl1 O13 111.5(7) . . ?
O12 Cl1 O11 108.8(10) . . ?
O13 Cl1 O11 110.2(7) . . ?
O12 Cl1 O14 111.9(9) . . ?
O13 Cl1 O14 109.8(6) . . ?
O11 Cl1 O14 104.5(7) . . ?
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
Zn1 O1 1.959(10) . ?
Zn1 N7 2.119(8) . ?
Zn1 N1 2.135(9) . ?
Zn1 N2 2.136(8) . ?
Zn1 N3 2.368(9) . ?
Zn1 N8 2.424(8) . ?
O1 Zn2 1.991(10) . ?
Zn2 N15 2.115(8) . ?
Zn2 N9 2.124(9) . ?
Zn2 N10 2.131(9) . ?
Zn2 N11 2.358(10) . ?
Zn2 N16 2.389(8) . ?
N1 C5 1.325(13) . ?
N1 C1 1.329(13) . ?
C1 C2 1.382(16) . ?
C1 C25 1.483(15) . ?
C2 C3 1.361(18) . ?
C3 C4 1.368(18) . ?
C4 C5 1.386(15) . ?
C5 C6 1.490(15) . ?
C6 N2 1.320(13) . ?
C6 C7 1.372(16) . ?
C7 C8 1.349(16) . ?
C8 C9 1.385(17) . ?
C9 C10 1.387(15) . ?
C10 N2 1.335(13) . ?
C10 C11 1.469(15) . ?
C11 N3 1.333(13) . ?
C11 C12 1.396(14) . ?
C12 C13 1.338(17) . ?
C13 C14 1.373(18) . ?
C14 C15 1.374(16) . ?
C15 N3 1.352(14) . ?
C15 C16 1.509(16) . ?
C16 N4 1.441(14) . ?
N4 C17 1.472(13) . ?
C17 C18 1.495(16) . ?
C18 N5 1.490(14) . ?
N5 C19 1.468(14) . ?
C19 C20 1.497(15) . ?
C20 N6 1.452(13) . ?
N6 C21 1.466(13) . ?
C21 C22 1.490(14) . ?
C22 N7 1.461(12) . ?
N7 C23 1.488(13) . ?
C23 C24 1.479(15) . ?
C24 N8 1.451(13) . ?
N8 C25 1.473(13) . ?
N9 C26 1.292(13) . ?
N9 C30 1.348(14) . ?
C26 C27 1.393(16) . ?
C26 C50 1.509(15) . ?
C27 C28 1.343(18) . ?
C28 C29 1.368(19) . ?
C29 C30 1.353(17) . ?
C30 C31 1.477(17) . ?
C31 N10 1.329(14) . ?
C31 C32 1.415(17) . ?
C32 C33 1.328(19) . ?
C33 C34 1.36(2) . ?
C34 C35 1.360(17) . ?
C35 N10 1.323(14) . ?
C35 C36 1.468(17) . ?
C36 N11 1.321(14) . ?
C36 C37 1.383(17) . ?
C37 C38 1.36(2) . ?
C38 C39 1.35(2) . ?
C39 C40 1.391(17) . ?
C40 N11 1.359(14) . ?
C40 C41 1.477(17) . ?
C41 N12 1.442(15) . ?
N12 C42 1.444(14) . ?
C42 C43 1.444(18) . ?
C43 N13 1.488(18) . ?
N13 C44 1.481(17) . ?
C44 C45 1.488(18) . ?
C45 N14 1.462(14) . ?
N14 C46 1.472(15) . ?
C46 C47 1.520(15) . ?
C47 N15 1.484(12) . ?
N15 C48 1.465(13) . ?
C48 C49 1.481(14) . ?
C49 N16 1.450(13) . ?
N16 C50 1.482(12) . ?
O23 Cl2 1.429(8) . ?
O22 Cl2 1.421(8) . ?
O34 Cl3 1.434(9) . ?
O14 Cl1 1.435(10) . ?
O54 Cl5 1.409(9) . ?
O13 Cl1 1.399(8) . ?
O32 Cl3 1.442(10) . ?
O51 Cl5 1.394(11) . ?
O31 Cl3 1.396(11) . ?
O52 Cl5 1.381(10) . ?
O12 Cl1 1.339(11) . ?
O42 Cl4 1.388(10) . ?
O21 Cl2 1.413(11) . ?
O44 Cl4 1.362(10) . ?
O11 Cl1 1.400(11) . ?
O43 Cl4 1.412(13) . ?
O41 Cl4 1.398(13) . ?
O53 Cl5 1.365(11) . ?
O33 Cl3 1.350(11) . ?
O24 Cl2 1.395(10) . ?
