#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:37:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179119 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/81/4308181.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_4308181
loop_
_publ_author_name
'Gianluca Ambrosi'
'Mauro Formica'
'Vieri Fusi'
'Luca Giorgi'
'Annalisa Guerri'
'Mauro Micheloni'
'Paola Paoli'
'Roberto Pontellini'
'Patrizia Rossi'
_publ_contact_author_address
;Institute of Chemical Sciences,
University of Urbino,
P.za Rinascimento 6, 
I-61029 Urbino, 
Italy
;
_publ_contact_author_email       vieri@uniurb.it
_publ_contact_author_fax         +390722350032
_publ_contact_author_name        'Vieri Fusi'
_publ_contact_author_phone       +390722378347
_publ_section_title
;
A New Branched Phenanthroline Derivative Ligand: Synthesis, Solution
Chemistry, and Crystal Structures of Copper(II) and Zinc(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4737
_journal_page_last               4748
_journal_paper_doi               10.1021/ic070184j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '(C22 H36 N8 Zn), 4(Cl O4), 1.5(H2 O)'
_chemical_formula_sum            'C22 H39 Cl4 N8 O17.5 Zn'
_chemical_formula_weight         902.78
_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                102.033(7)
_cell_angle_beta                 100.026(6)
_cell_angle_gamma                105.365(7)
_cell_formula_units_Z            4
_cell_length_a                   10.225(6)
_cell_length_b                   15.8800(10)
_cell_length_c                   24.179(2)
_cell_measurement_temperature    298
_cell_volume                     3591(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_molecular_graphics    'ORTEP-3 (Farruggia, 1997)'
_computing_publication_material  'PARST97 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.806
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measurement_device_type  'Xcalibur3 4 circles diffractometer'
_diffrn_measurement_method       'intensity from ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.2184
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28196
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         4.03
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.8080
_exptl_absorpt_correction_T_min  0.7263
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         11513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.2131
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0989P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2263
_reflns_number_gt                3603
_reflns_number_total             11513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070184j-file001_2.cif
_cod_data_source_block           4
_cod_database_code               4308181
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
O1WB O -0.0342(11) 0.2823(8) 1.1986(5) 0.213(5) Uani 1 1 d . . .
Zn1A Zn 0.23257(10) -0.08373(7) 0.63428(5) 0.0647(4) Uani 1 1 d . . .
Cl1A Cl 0.6493(3) -0.1210(3) 0.71409(16) 0.0911(9) Uani 1 1 d . . .
Cl2A Cl -0.1312(3) -0.1728(2) 0.42511(13) 0.0810(8) Uani 1 1 d . . .
Cl3A Cl -0.5878(4) -0.4256(3) 0.32441(19) 0.1135(11) Uani 1 1 d . . .
Cl4A Cl 0.8528(4) -0.3421(3) 0.60327(17) 0.0979(10) Uani 1 1 d . . .
O1A O 0.7040(11) -0.0431(9) 0.6972(6) 0.203(5) Uani 1 1 d . . .
O2A O 0.5841(10) -0.0992(7) 0.7590(6) 0.210(5) Uani 1 1 d . . .
O3A O 0.5589(15) -0.1845(10) 0.6712(7) 0.273(8) Uani 1 1 d . . .
O4A O 0.7647(9) -0.1408(6) 0.7368(4) 0.150(4) Uani 1 1 d . . .
O5A O -0.0207(13) -0.0979(8) 0.4559(4) 0.215(6) Uani 1 1 d . . .
O6A O -0.1612(10) -0.2231(6) 0.4639(4) 0.156(4) Uani 1 1 d . . .
O7A O -0.0774(12) -0.2087(7) 0.3807(4) 0.192(5) Uani 1 1 d . . .
O8A O -0.2280(13) -0.1374(12) 0.4097(7) 0.290(9) Uani 1 1 d . . .
O9A O -0.4452(15) -0.4016(13) 0.3290(6) 0.288(9) Uani 1 1 d . . .
O10A O -0.6369(13) -0.4206(9) 0.2698(5) 0.209(6) Uani 1 1 d . . .
O11A O -0.624(2) -0.5065(8) 0.3329(7) 0.303(10) Uani 1 1 d . . .
O12A O -0.6123(10) -0.3652(7) 0.3693(5) 0.182(4) Uani 1 1 d . . .
O13A O 0.9102(17) -0.2917(9) 0.5714(6) 0.266(8) Uani 1 1 d . . .
O14A O 0.9401(15) -0.3398(19) 0.6402(13) 0.50(2) Uani 1 1 d . . .
O15A O 0.786(2) -0.4317(9) 0.5745(7) 0.278(8) Uani 1 1 d . . .
O16A O 0.7512(16) -0.3161(10) 0.6193(8) 0.288(9) Uani 1 1 d . . .
O1WA O 0.352(2) -0.6016(9) 0.5454(7) 0.380(12) Uani 1 1 d . . .
N1A N 0.2443(7) -0.1662(5) 0.6878(3) 0.074(2) Uani 1 1 d . . .
H1N1 H 0.1682 -0.2158 0.6756 0.089 Uiso 1 1 calc R . .
H1N2 H 0.3205 -0.1841 0.6872 0.089 Uiso 1 1 calc R . .
N2A N 0.0436(6) -0.0895(5) 0.5889(3) 0.069(2) Uani 1 1 d . . .
H2N1 H 0.0537 -0.0484 0.5680 0.083 Uiso 1 1 calc R . .
H2N2 H 0.0010 -0.1449 0.5641 0.083 Uiso 1 1 calc R . .
N3A N 0.1722(9) -0.0013(6) 0.7081(4) 0.075(2) Uani 1 1 d . . .
N4A N 0.3896(8) 0.0324(6) 0.6619(4) 0.065(2) Uani 1 1 d . . .
N5A N 0.3605(8) -0.1085(7) 0.5724(4) 0.069(2) Uani 1 1 d . . .
N6A N 0.2006(16) -0.3443(9) 0.4907(6) 0.111(4) Uani 1 1 d . . .
N7A N 0.0843(12) -0.4441(7) 0.3660(5) 0.140(4) Uani 1 1 d . . .
H7N1 H 0.0589 -0.4411 0.3295 0.209 Uiso 1 1 calc R . .
H7N2 H 0.0635 -0.5019 0.3667 0.209 Uiso 1 1 calc R . .
H7N3 H 0.1759 -0.4170 0.3798 0.209 Uiso 1 1 calc R . .
N8A N 0.4497(13) -0.4097(9) 0.5919(7) 0.191(6) Uani 1 1 d . . .
H8N1 H 0.5410 -0.3987 0.5950 0.287 Uiso 1 1 calc R . .
H8N2 H 0.4073 -0.4693 0.5812 0.287 Uiso 1 1 calc R . .
H8N3 H 0.4355 -0.3858 0.6262 0.287 Uiso 1 1 calc R . .
C1A C 0.2524(10) -0.1149(8) 0.7483(4) 0.088(3) Uani 1 1 d . . .
H1A1 H 0.2316 -0.1568 0.7719 0.105 Uiso 1 1 calc R . .
H1A2 H 0.3462 -0.0734 0.7658 0.105 Uiso 1 1 calc R . .
C2A C 0.1518(12) -0.0638(8) 0.7466(5) 0.096(4) Uani 1 1 d . . .
H2A1 H 0.1609 -0.0288 0.7859 0.115 Uiso 1 1 calc R . .
H2A2 H 0.0577 -0.1062 0.7328 0.115 Uiso 1 1 calc R . .
C3A C -0.0423(10) -0.0699(8) 0.6310(4) 0.085(3) Uani 1 1 d . . .
H3A1 H -0.1253 -0.0598 0.6111 0.102 Uiso 1 1 calc R . .
H3A2 H -0.0718 -0.1217 0.6465 0.102 Uiso 1 1 calc R . .
C4A C 0.0389(12) 0.0104(7) 0.6791(5) 0.092(3) Uani 1 1 d . . .
H4A1 H -0.0159 0.0201 0.7074 0.110 Uiso 1 1 calc R . .
H4A2 H 0.0600 0.0634 0.6642 0.110 Uiso 1 1 calc R . .
C5A C 0.2837(12) 0.0846(7) 0.7378(4) 0.089(3) Uani 1 1 d . . .
H5A1 H 0.3223 0.0837 0.7772 0.106 Uiso 1 1 calc R . .
H5A2 H 0.2443 0.1341 0.7403 0.106 Uiso 1 1 calc R . .
C6A C 0.3980(12) 0.1010(9) 0.7068(6) 0.075(3) Uani 1 1 d . . .
C7A C 0.5105(17) 0.1800(8) 0.7218(5) 0.097(4) Uani 1 1 d . . .
H7A H 0.5148 0.2284 0.7521 0.116 Uiso 1 1 calc R . .
C8A C 0.6136(15) 0.1883(10) 0.6933(9) 0.112(5) Uani 1 1 d . . .
H8A H 0.6865 0.2426 0.7042 0.134 Uiso 1 1 calc R . .
C9A C 0.6143(13) 0.1184(11) 0.6483(8) 0.100(4) Uani 1 1 d . . .
C10A C 0.7205(15) 0.1178(14) 0.6165(10) 0.133(7) Uani 1 1 d . . .
H10A H 0.8004 0.1678 0.6258 0.159 Uiso 1 1 calc R . .
C11A C 0.7035(16) 0.0434(15) 0.5723(9) 0.124(6) Uani 1 1 d . . .
H11A H 0.7733 0.0449 0.5522 0.149 Uiso 1 1 calc R . .
C12A C 0.5864(14) -0.0357(13) 0.5554(7) 0.094(4) Uani 1 1 d . . .
C13A C 0.5634(16) -0.1097(14) 0.5113(7) 0.111(5) Uani 1 1 d . . .
H13A H 0.6316 -0.1115 0.4906 0.133 Uiso 1 1 calc R . .
C14A C 0.4448(16) -0.1818(11) 0.4960(5) 0.104(4) Uani 1 1 d . . .
H14A H 0.4324 -0.2315 0.4651 0.125 Uiso 1 1 calc R . .
C15A C 0.3383(12) -0.1804(9) 0.5281(5) 0.073(3) Uani 1 1 d . . .
C16A C 0.4801(12) -0.0354(9) 0.5860(5) 0.073(3) Uani 1 1 d . . .
C17A C 0.4920(11) 0.0396(9) 0.6322(6) 0.074(3) Uani 1 1 d . . .
C18A C 0.2021(12) -0.2533(8) 0.5127(5) 0.094(4) Uani 1 1 d . . .
H18A H 0.1654 -0.2504 0.5472 0.113 Uiso 1 1 calc R . .
H18B H 0.1378 -0.2400 0.4838 0.113 Uiso 1 1 calc R . .
C19A C 0.0550(19) -0.4046(9) 0.4622(6) 0.129(5) Uani 1 1 d . . .
H19A H -0.0089 -0.3858 0.4836 0.155 Uiso 1 1 calc R . .
H19B H 0.0485 -0.4664 0.4630 0.155 Uiso 1 1 calc R . .
C20A C 0.0139(15) -0.4011(10) 0.4000(7) 0.140(5) Uani 1 1 d . . .
H20A H -0.0860 -0.4302 0.3848 0.168 Uiso 1 1 calc R . .
H20B H 0.0352 -0.3384 0.3987 0.168 Uiso 1 1 calc R . .
C21A C 0.2480(19) -0.3786(12) 0.5395(10) 0.184(8) Uani 1 1 d . . .
H21A H 0.2309 -0.3454 0.5745 0.221 Uiso 1 1 calc R . .
H21B H 0.1941 -0.4419 0.5317 0.221 Uiso 1 1 calc R . .
C22A C 0.394(2) -0.3703(14) 0.5492(9) 0.206(8) Uani 1 1 d . . .
H22A H 0.4112 -0.3972 0.5124 0.247 Uiso 1 1 calc R . .
H22B H 0.4464 -0.3063 0.5603 0.247 Uiso 1 1 calc R . .
Zn1B Zn 0.09782(9) 0.25137(7) 0.92880(4) 0.0568(4) Uani 1 1 d . . .
Cl1B Cl -0.0165(4) 0.4660(2) 1.10954(13) 0.0836(8) Uani 1 1 d . . .
Cl2B Cl 0.4430(3) 0.1235(2) 0.90398(15) 0.0860(9) Uani 1 1 d . . .
Cl3B Cl 0.1364(4) -0.1079(3) 0.95219(19) 0.1009(10) Uani 1 1 d . . .
Cl4B Cl -0.2754(6) 0.3883(4) 1.2672(3) 0.1583(17) Uani 1 1 d . . .
O1B O 0.1122(11) 0.4860(8) 1.1476(5) 0.189(5) Uani 1 1 d . . .
O2B O -0.0929(9) 0.5143(7) 1.1355(4) 0.170(4) Uani 1 1 d . . .
O3B O -0.0926(13) 0.3753(7) 1.0923(4) 0.186(5) Uani 1 1 d . . .
O4B O 0.0032(11) 0.4948(6) 1.0602(4) 0.165(4) Uani 1 1 d . . .
O5B O 0.5046(12) 0.1665(9) 0.9594(5) 0.202(5) Uani 1 1 d . . .
O6B O 0.3031(8) 0.1181(6) 0.8887(4) 0.150(3) Uani 1 1 d . . .
O7B O 0.4726(11) 0.0513(7) 0.8789(4) 0.199(5) Uani 1 1 d . . .
O8B O 0.5039(10) 0.1905(9) 0.8750(5) 0.198(5) Uani 1 1 d . . .
O9B O 0.1708(19) -0.1321(12) 0.9030(8) 0.342(12) Uani 1 1 d . . .
O10B O 0.062(2) -0.0606(12) 0.9479(13) 0.382(14) Uani 1 1 d . . .
O11B O 0.0450(14) -0.1829(8) 0.9588(6) 0.227(6) Uani 1 1 d . . .
O12B O 0.233(2) -0.0680(18) 0.9895(10) 0.445(18) Uani 1 1 d . . .
O13B O -0.2816(19) 0.4645(12) 1.2554(10) 0.348(13) Uani 1 1 d . . .
O14B O -0.3190(17) 0.3156(12) 1.2190(8) 0.280(8) Uani 1 1 d . . .
O15B O -0.155(2) 0.3888(11) 1.2845(11) 0.387(15) Uani 1 1 d . . .
O16B O -0.369(3) 0.3706(16) 1.2990(9) 0.402(15) Uani 1 1 d . . .
O2W O -0.0690(9) 0.4032(5) 0.7412(3) 0.130(3) Uani 1 1 d . . .
N1B N -0.0231(8) 0.3182(5) 0.9652(3) 0.074(2) Uani 1 1 d . . .
H1N3 H -0.0217 0.3117 1.0014 0.089 Uiso 1 1 calc R . .
H1N4 H 0.0111 0.3777 0.9680 0.089 Uiso 1 1 calc R . .
N2B N 0.0486(8) 0.1159(5) 0.9233(4) 0.080(2) Uani 1 1 d . . .
H2N3 H 0.1269 0.0997 0.9281 0.096 Uiso 1 1 calc R . .
H2N4 H 0.0058 0.1034 0.9515 0.096 Uiso 1 1 calc R . .
N3B N -0.0914(8) 0.2039(6) 0.8509(4) 0.069(2) Uani 1 1 d . . .
N4B N 0.1789(9) 0.2925(5) 0.8643(4) 0.058(2) Uani 1 1 d . . .
N5B N 0.3150(7) 0.3260(5) 0.9747(3) 0.0519(19) Uani 1 1 d . . .
N6B N 0.3549(8) 0.2633(5) 1.1081(4) 0.081(2) Uani 1 1 d . . .
N7B1 N 0.4964(18) 0.0752(13) 1.0577(9) 0.116(6) Uiso 0.50 1 d P . .
N7B2 N 0.5860(19) 0.1924(13) 1.0951(8) 0.113(6) Uiso 0.50 1 d P . .
N8B N 0.2457(11) 0.3227(6) 1.2462(4) 0.127(4) Uani 1 1 d . . .
H8N4 H 0.2634 0.3759 1.2719 0.190 Uiso 1 1 calc R . .
H8N5 H 0.2777 0.2857 1.2638 0.190 Uiso 1 1 calc R . .
H8N6 H 0.1539 0.2984 1.2314 0.190 Uiso 1 1 calc R . .
C1B C -0.1671(9) 0.2822(6) 0.9295(5) 0.081(3) Uani 1 1 d . . .
H1B1 H -0.2142 0.2265 0.9380 0.097 Uiso 1 1 calc R . .
H1B2 H -0.2162 0.3254 0.9397 0.097 Uiso 1 1 calc R . .
C2B C -0.1738(10) 0.2641(8) 0.8678(5) 0.095(4) Uani 1 1 d . . .
H2B1 H -0.1381 0.3208 0.8582 0.113 Uiso 1 1 calc R . .
H2B2 H -0.2704 0.2359 0.8460 0.113 Uiso 1 1 calc R . .
C3B C -0.0468(12) 0.0639(7) 0.8645(6) 0.105(4) Uani 1 1 d . . .
H3B1 H -0.0924 0.0022 0.8647 0.126 Uiso 1 1 calc R . .
H3B2 H 0.0070 0.0620 0.8351 0.126 Uiso 1 1 calc R . .
C4B C -0.1550(11) 0.1099(9) 0.8501(5) 0.114(4) Uani 1 1 d . . .
H4B1 H -0.2155 0.0772 0.8118 0.137 Uiso 1 1 calc R . .
H4B2 H -0.2122 0.1078 0.8782 0.137 Uiso 1 1 calc R . .
C5B C -0.0454(10) 0.2172(7) 0.7986(5) 0.089(3) Uani 1 1 d . . .
H5B1 H -0.1027 0.2473 0.7790 0.107 Uiso 1 1 calc R . .
H5B2 H -0.0608 0.1583 0.7724 0.107 Uiso 1 1 calc R . .
C6B C 0.1037(11) 0.2713(7) 0.8100(5) 0.064(3) Uani 1 1 d . . .
C7B C 0.1687(14) 0.3008(8) 0.7675(4) 0.085(3) Uani 1 1 d . . .
H7B H 0.1160 0.2875 0.7295 0.102 Uiso 1 1 calc R . .
C8B C 0.3025(16) 0.3466(9) 0.7806(6) 0.097(4) Uani 1 1 d . . .
H8B H 0.3422 0.3652 0.7516 0.116 Uiso 1 1 calc R . .
C9B C 0.3875(12) 0.3685(7) 0.8375(5) 0.064(3) Uani 1 1 d . . .
C10B C 0.5327(13) 0.4166(7) 0.8572(5) 0.075(3) Uani 1 1 d . . .
H10B H 0.5805 0.4377 0.8309 0.090 Uiso 1 1 calc R . .
C11B C 0.6028(10) 0.4324(6) 0.9122(6) 0.073(3) Uani 1 1 d . . .
H11B H 0.6984 0.4626 0.9226 0.088 Uiso 1 1 calc R . .
C12B C 0.5360(10) 0.4043(6) 0.9561(5) 0.054(2) Uani 1 1 d . . .
C13B C 0.5965(10) 0.4144(6) 1.0123(6) 0.073(3) Uani 1 1 d . . .
H13B H 0.6924 0.4426 1.0261 0.088 Uiso 1 1 calc R . .
C14B C 0.5197(11) 0.3841(6) 1.0492(4) 0.067(3) Uani 1 1 d . . .
H14B H 0.5631 0.3931 1.0881 0.081 Uiso 1 1 calc R . .
C15B C 0.3770(10) 0.3400(6) 1.0288(5) 0.056(2) Uani 1 1 d . . .
C16B C 0.3902(10) 0.3561(5) 0.9379(4) 0.049(2) Uani 1 1 d . . .
C17B C 0.3174(11) 0.3398(6) 0.8792(5) 0.057(2) Uani 1 1 d . . .
C18B C 0.2945(10) 0.3111(7) 1.0707(4) 0.074(3) Uani 1 1 d . . .
H18C H 0.2840 0.3644 1.0951 0.089 Uiso 1 1 calc R . .
H18D H 0.2017 0.2722 1.0487 0.089 Uiso 1 1 calc R . .
C19B C 0.3367(11) 0.1701(8) 1.0713(5) 0.106(4) Uiso 1 1 d . . .
C20B C 0.4629(15) 0.1397(10) 1.0986(6) 0.136(5) Uiso 1 1 d . . .
C21B C 0.2941(15) 0.2586(10) 1.1586(6) 0.132(5) Uani 1 1 d . . .
H21C H 0.1938 0.2302 1.1441 0.158 Uiso 1 1 calc R . .
H21D H 0.3299 0.2190 1.1781 0.158 Uiso 1 1 calc R . .
C22B C 0.3164(14) 0.3365(9) 1.1983(5) 0.131(5) Uani 1 1 d . . .
H22C H 0.2821 0.3775 1.1795 0.157 Uiso 1 1 calc R . .
H22D H 0.4161 0.3646 1.2148 0.157 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N4A Zn1A N2A 120.7(3) . . ?
N4A Zn1A N1A 112.5(3) . . ?
N2A Zn1A N1A 119.4(3) . . ?
N4A Zn1A N5A 79.4(4) . . ?
N2A Zn1A N5A 108.3(3) . . ?
N1A Zn1A N5A 107.8(3) . . ?
N4A Zn1A N3A 76.3(4) . . ?
N2A Zn1A N3A 82.6(3) . . ?
N1A Zn1A N3A 83.7(3) . . ?
N5A Zn1A N3A 155.7(4) . . ?
O3A Cl1A O4A 115.5(8) . . ?
O3A Cl1A O1A 111.9(10) . . ?
O4A Cl1A O1A 103.3(6) . . ?
O3A Cl1A O2A 109.0(8) . . ?
O4A Cl1A O2A 108.1(7) . . ?
O1A Cl1A O2A 108.8(7) . . ?
O8A Cl2A O5A 102.2(10) . . ?
O8A Cl2A O6A 112.6(7) . . ?
O5A Cl2A O6A 105.9(6) . . ?
O8A Cl2A O7A 115.3(8) . . ?
O5A Cl2A O7A 101.1(7) . . ?
O6A Cl2A O7A 117.1(6) . . ?
O11A Cl3A O10A 116.0(10) . . ?
O11A Cl3A O9A 105.9(11) . . ?
O10A Cl3A O9A 101.7(8) . . ?
O11A Cl3A O12A 108.5(8) . . ?
O10A Cl3A O12A 115.5(7) . . ?
O9A Cl3A O12A 108.2(9) . . ?
O14A Cl4A O16A 115.3(19) . . ?
O14A Cl4A O13A 107.2(12) . . ?
O16A Cl4A O13A 110.4(11) . . ?
O14A Cl4A O15A 107.1(15) . . ?
O16A Cl4A O15A 101.8(10) . . ?
O13A Cl4A O15A 115.2(9) . . ?
C1A N1A Zn1A 108.6(5) . . ?
C3A N2A Zn1A 108.4(5) . . ?
C5A N3A C4A 113.8(9) . . ?
C5A N3A C2A 112.1(8) . . ?
C4A N3A C2A 113.3(8) . . ?
C5A N3A Zn1A 111.3(6) . . ?
C4A N3A Zn1A 103.8(6) . . ?
C2A N3A Zn1A 101.6(6) . . ?
C6A N4A C17A 120.3(10) . . ?
C6A N4A Zn1A 123.7(8) . . ?
C17A N4A Zn1A 116.0(8) . . ?
C15A N5A C16A 120.7(10) . . ?
C15A N5A Zn1A 129.8(7) . . ?
C16A N5A Zn1A 109.5(7) . . ?
C18A N6A C21A 109.0(13) . . ?
C18A N6A C19A 110.6(10) . . ?
C21A N6A C19A 105.5(13) . . ?
C2A C1A N1A 109.7(8) . . ?
C1A C2A N3A 112.9(8) . . ?
C4A C3A N2A 110.4(8) . . ?
C3A C4A N3A 110.5(8) . . ?
N3A C5A C6A 112.2(9) . . ?
N4A C6A C7A 119.1(11) . . ?
N4A C6A C5A 115.9(11) . . ?
C7A C6A C5A 125.0(13) . . ?
C8A C7A C6A 121.6(13) . . ?
C7A C8A C9A 122.0(14) . . ?
C8A C9A C10A 127.1(17) . . ?
C8A C9A C17A 114.5(14) . . ?
C10A C9A C17A 118.4(16) . . ?
C11A C10A C9A 119.6(17) . . ?
C10A C11A C12A 124.1(17) . . ?
C13A C12A C11A 126.1(15) . . ?
C13A C12A C16A 117.0(14) . . ?
C11A C12A C16A 116.8(15) . . ?
C12A C13A C14A 122.7(14) . . ?
C13A C14A C15A 119.4(13) . . ?
N5A C15A C14A 118.6(12) . . ?
N5A C15A C18A 117.9(9) . . ?
C14A C15A C18A 123.4(12) . . ?
N5A C16A C17A 116.8(10) . . ?
N5A C16A C12A 121.6(13) . . ?
C17A C16A C12A 121.7(14) . . ?
N4A C17A C16A 118.2(10) . . ?
N4A C17A C9A 122.3(13) . . ?
C16A C17A C9A 119.5(14) . . ?
N6A C18A C15A 117.7(11) . . ?
N6A C19A C20A 110.7(13) . . ?
N7A C20A C19A 110.8(11) . . ?
C22A C21A N6A 112.3(17) . . ?
N8A C22A C21A 117.6(19) . . ?
N1B Zn1B N4B 118.4(3) . . ?
N1B Zn1B N2B 116.8(3) . . ?
N4B Zn1B N2B 116.5(3) . . ?
N1B Zn1B N5B 107.2(3) . . ?
N4B Zn1B N5B 78.1(3) . . ?
N2B Zn1B N5B 112.5(3) . . ?
N1B Zn1B N3B 81.6(3) . . ?
N4B Zn1B N3B 76.3(3) . . ?
N2B Zn1B N3B 83.0(3) . . ?
N5B Zn1B N3B 154.1(3) . . ?
O2B Cl1B O3B 108.9(7) . . ?
O2B Cl1B O1B 109.0(7) . . ?
O3B Cl1B O1B 114.0(7) . . ?
O2B Cl1B O4B 106.9(7) . . ?
O3B Cl1B O4B 108.7(6) . . ?
O1B Cl1B O4B 109.2(7) . . ?
O7B Cl2B O5B 119.7(7) . . ?
O7B Cl2B O6B 114.9(7) . . ?
O5B Cl2B O6B 113.5(6) . . ?
O7B Cl2B O8B 103.1(7) . . ?
O5B Cl2B O8B 101.2(8) . . ?
O6B Cl2B O8B 100.5(6) . . ?
O12B Cl3B O10B 108.0(17) . . ?
O12B Cl3B O9B 111.4(15) . . ?
O10B Cl3B O9B 110.4(16) . . ?
O12B Cl3B O11B 118.4(16) . . ?
O10B Cl3B O11B 100.7(10) . . ?
O9B Cl3B O11B 107.4(9) . . ?
O15B Cl4B O13B 112.7(14) . . ?
O15B Cl4B O16B 120.7(18) . . ?
O13B Cl4B O16B 104.7(13) . . ?
O15B Cl4B O14B 99.6(12) . . ?
O13B Cl4B O14B 113.8(14) . . ?
O16B Cl4B O14B 105.5(14) . . ?
C1B N1B Zn1B 110.0(5) . . ?
C3B N2B Zn1B 108.6(6) . . ?
C4B N3B C5B 115.3(9) . . ?
C4B N3B C2B 114.3(9) . . ?
C5B N3B C2B 110.9(8) . . ?
C4B N3B Zn1B 102.4(6) . . ?
C5B N3B Zn1B 109.7(5) . . ?
C2B N3B Zn1B 103.1(6) . . ?
C6B N4B C17B 121.3(8) . . ?
C6B N4B Zn1B 122.5(7) . . ?
C17B N4B Zn1B 116.2(7) . . ?
C15B N5B C16B 119.4(8) . . ?
C15B N5B Zn1B 129.3(6) . . ?
C16B N5B Zn1B 111.2(6) . . ?
C18B N6B C21B 113.0(7) . . ?
C18B N6B C19B 107.9(8) . . ?
C21B N6B C19B 111.3(9) . . ?
C20B N7B1 N7B2 47.5(9) . . ?
C20B N7B2 N7B1 51.5(9) . . ?
C2B C1B N1B 112.5(8) . . ?
C1B C2B N3B 111.0(8) . . ?
N2B C3B C4B 109.1(8) . . ?
N3B C4B C3B 112.0(9) . . ?
N3B C5B C6B 114.1(9) . . ?
N4B C6B C7B 119.0(10) . . ?
N4B C6B C5B 116.4(9) . . ?
C7B C6B C5B 124.6(11) . . ?
C8B C7B C6B 121.2(11) . . ?
C7B C8B C9B 121.8(11) . . ?
C8B C9B C17B 115.3(10) . . ?
C8B C9B C10B 127.5(11) . . ?
C17B C9B C10B 117.2(10) . . ?
C11B C10B C9B 122.2(10) . . ?
C10B C11B C12B 122.5(10) . . ?
C13B C12B C16B 115.4(9) . . ?
C13B C12B C11B 127.7(10) . . ?
C16B C12B C11B 116.9(10) . . ?
C12B C13B C14B 121.4(9) . . ?
C13B C14B C15B 120.0(9) . . ?
N5B C15B C14B 120.9(9) . . ?
N5B C15B C18B 120.2(8) . . ?
C14B C15B C18B 118.9(10) . . ?
N5B C16B C17B 117.3(8) . . ?
N5B C16B C12B 122.9(9) . . ?
C17B C16B C12B 119.8(9) . . ?
N4B C17B C9B 121.5(10) . . ?
N4B C17B C16B 117.1(9) . . ?
C9B C17B C16B 121.4(10) . . ?
N6B C18B C15B 115.0(8) . . ?
N6B C19B C20B 107.2(10) . . ?
N7B2 C20B N7B1 81.0(13) . . ?
N7B2 C20B C19B 111.9(13) . . ?
N7B1 C20B C19B 113.6(13) . . ?
C22B C21B N6B 117.4(12) . . ?
C21B C22B N8B 112.0(12) . . ?
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
Zn1A N4A 1.992(8) . ?
Zn1A N2A 2.018(7) . ?
Zn1A N1A 2.034(7) . ?
Zn1A N5A 2.193(8) . ?
Zn1A N3A 2.263(7) . ?
Cl1A O3A 1.297(12) . ?
Cl1A O4A 1.356(8) . ?
Cl1A O1A 1.390(10) . ?
Cl1A O2A 1.401(10) . ?
Cl2A O8A 1.299(10) . ?
Cl2A O5A 1.368(10) . ?
Cl2A O6A 1.376(8) . ?
Cl2A O7A 1.377(9) . ?
Cl3A O11A 1.309(11) . ?
Cl3A O10A 1.355(10) . ?
Cl3A O9A 1.383(12) . ?
Cl3A O12A 1.396(9) . ?
Cl4A O14A 1.134(15) . ?
Cl4A O16A 1.304(12) . ?
Cl4A O13A 1.321(11) . ?
Cl4A O15A 1.373(13) . ?
N1A C1A 1.495(10) . ?
N2A C3A 1.494(10) . ?
N3A C5A 1.469(11) . ?
N3A C4A 1.497(12) . ?
N3A C2A 1.497(12) . ?
N4A C6A 1.341(12) . ?
N4A C17A 1.363(12) . ?
N5A C15A 1.331(11) . ?
N5A C16A 1.378(12) . ?
N6A C18A 1.426(13) . ?
N6A C21A 1.46(2) . ?
N6A C19A 1.490(15) . ?
N7A C20A 1.375(13) . ?
N8A C22A 1.427(18) . ?
C1A C2A 1.469(12) . ?
C3A C4A 1.467(12) . ?
C5A C6A 1.489(12) . ?
C6A C7A 1.390(14) . ?
C7A C8A 1.348(16) . ?
C8A C9A 1.386(16) . ?
C9A C10A 1.438(18) . ?
C9A C17A 1.442(15) . ?
C10A C11A 1.366(19) . ?
C11A C12A 1.413(18) . ?
C12A C13A 1.348(16) . ?
C12A C16A 1.417(14) . ?
C13A C14A 1.360(16) . ?
C14A C15A 1.446(13) . ?
C15A C18A 1.485(13) . ?
C16A C17A 1.414(14) . ?
C19A C20A 1.505(16) . ?
C21A C22A 1.44(2) . ?
Zn1B N1B 2.029(6) . ?
Zn1B N4B 2.034(7) . ?
Zn1B N2B 2.046(7) . ?
Zn1B N5B 2.183(7) . ?
Zn1B N3B 2.286(8) . ?
Cl1B O2B 1.372(8) . ?
Cl1B O3B 1.377(9) . ?
Cl1B O1B 1.383(10) . ?
Cl1B O4B 1.392(8) . ?
Cl2B O7B 1.317(8) . ?
Cl2B O5B 1.324(10) . ?
Cl2B O6B 1.388(7) . ?
Cl2B O8B 1.458(11) . ?
Cl3B O12B 1.147(14) . ?
Cl3B O10B 1.206(14) . ?
Cl3B O9B 1.308(14) . ?
Cl3B O11B 1.363(11) . ?
Cl4B O15B 1.231(16) . ?
Cl4B O13B 1.312(13) . ?
Cl4B O16B 1.340(19) . ?
Cl4B O14B 1.370(14) . ?
N1B C1B 1.465(10) . ?
N2B C3B 1.503(12) . ?
N3B C4B 1.456(12) . ?
N3B C5B 1.461(11) . ?
N3B C2B 1.474(11) . ?
N4B C6B 1.324(11) . ?
N4B C17B 1.358(10) . ?
N5B C15B 1.295(10) . ?
N5B C16B 1.353(9) . ?
N6B C18B 1.455(10) . ?
N6B C21B 1.470(12) . ?
N6B C19B 1.504(12) . ?
N7B1 C20B 1.423(19) . ?
N7B1 N7B2 1.80(3) . ?
N7B2 C20B 1.341(18) . ?
N8B C22B 1.490(13) . ?
C1B C2B 1.444(12) . ?
C3B C4B 1.509(13) . ?
C5B C6B 1.483(12) . ?
C6B C7B 1.412(12) . ?
C7B C8B 1.314(13) . ?
C8B C9B 1.412(14) . ?
C9B C17B 1.418(12) . ?
C9B C10B 1.420(13) . ?
C10B C11B 1.333(12) . ?
C11B C12B 1.443(12) . ?
C12B C13B 1.347(12) . ?
C12B C16B 1.425(11) . ?
C13B C14B 1.368(12) . ?
C14B C15B 1.389(11) . ?
C15B C18B 1.495(11) . ?
C16B C17B 1.419(11) . ?
C19B C20B 1.580(15) . ?
C21B C22B 1.336(14) . ?
