#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/17/7051720.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_7051720
loop_
_publ_author_name
'Ballesteros-Garrido, Rafael'
'Abarca, Belén'
'Ballesteros, Rafael'
'Ramírez de Arellano, Carmen'
'Leroux, Frédéric R.'
'Colobert, Françoise'
'García-España, Enrique'
_publ_section_title
;
 [1,2,3]Triazolo[1,5-a]pyridine derivatives as molecular chemosensors
 for zinc(ii), nitrite and cyanide anions
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2102
_journal_paper_doi               10.1039/b906992e
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         '(C34H22N14Zn), 0.5(C2H3N), 2(ClO4)'
_chemical_formula_sum            'C35 H23.5 Cl2 N14.5 O8 Zn'
_chemical_formula_weight         911.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.045(2)
_cell_length_b                   26.990(5)
_cell_length_c                   11.652(2)
_cell_measurement_reflns_used    248532
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.998
_cell_volume                     3690.8(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'SHELXTL v6.14 (Bruker, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_sigmaI/netI    0.1220
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26633
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SCALEPACK
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.405(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         14522
_refine_ls_number_restraints     585
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0554P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                8378
_reflns_number_total             14522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906992e.txt
_cod_data_source_block           rbtptzn_comp_7
_cod_original_cell_volume        3690.7(13)
_cod_original_sg_symbol_H-M      Pc
_cod_original_formula_sum        'C35 H23.50 Cl2 N14.50 O8 Zn'
_cod_database_code               7051720
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
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 0.19974(6) 0.38180(3) 0.92829(6) 0.0375(2) Uani 1 1 d . . .
N1A N 0.2076(5) 0.46041(18) 0.9081(5) 0.0350(13) Uani 1 1 d D . .
C2A C 0.2676(5) 0.4799(2) 0.8361(6) 0.0356(16) Uani 1 1 d D . .
C3A C 0.2776(6) 0.5304(2) 0.8269(5) 0.0383(17) Uani 1 1 d D . .
H3A H 0.3232 0.5437 0.7775 0.046 Uiso 1 1 calc R . .
C4A C 0.2221(6) 0.5622(3) 0.8887(6) 0.0459(18) Uani 1 1 d D . .
H4A H 0.2261 0.5971 0.8796 0.055 Uiso 1 1 calc R . .
C5A C 0.1595(6) 0.5415(2) 0.9656(6) 0.0378(17) Uani 1 1 d D . .
H5A H 0.1216 0.5619 1.0111 0.045 Uiso 1 1 calc R . .
C6A C 0.1551(5) 0.4901(2) 0.9724(6) 0.0355(16) Uani 1 1 d D . .
N18A N 0.4059(4) 0.3974(2) 0.6701(4) 0.0393(14) Uani 1 1 d D . .
N11A N 0.3450(5) 0.3654(2) 0.7266(5) 0.0474(16) Uani 1 1 d D . .
N12A N 0.2947(5) 0.3951(2) 0.7881(5) 0.0372(14) Uani 1 1 d D . .
C13A C 0.3163(6) 0.4427(2) 0.7743(5) 0.0327(15) Uani 1 1 d D . .
C19A C 0.3931(5) 0.4455(2) 0.6956(6) 0.0353(16) Uani 1 1 d D . .
C14A C 0.4469(6) 0.4816(3) 0.6435(6) 0.0446(18) Uani 1 1 d D . .
H14A H 0.4379 0.5158 0.6586 0.053 Uiso 1 1 calc R . .
C15A C 0.5141(6) 0.4662(3) 0.5686(6) 0.0489(18) Uani 1 1 d D . .
H15A H 0.5540 0.4899 0.5331 0.059 Uiso 1 1 calc R . .
C16A C 0.5234(6) 0.4163(3) 0.5452(6) 0.050(2) Uani 1 1 d D . .
H16A H 0.5682 0.4066 0.4915 0.060 Uiso 1 1 calc R . .
C17A C 0.4717(6) 0.3812(3) 0.5952(6) 0.0492(19) Uani 1 1 d D . .
H17A H 0.4799 0.3470 0.5798 0.059 Uiso 1 1 calc R . .
N28A N -0.0066(5) 0.4312(2) 1.1592(5) 0.0381(14) Uani 1 1 d D . .
N21A N 0.0428(5) 0.3917(2) 1.1206(5) 0.0413(15) Uani 1 1 d D . .
N22A N 0.1011(4) 0.4123(2) 1.0474(5) 0.0385(15) Uani 1 1 d D . .
C23A C 0.0913(6) 0.4621(3) 1.0429(6) 0.0366(17) Uani 1 1 d D . .
C29A C 0.0196(6) 0.4758(3) 1.1173(6) 0.0392(18) Uani 1 1 d D . .
C24A C -0.0299(6) 0.5182(3) 1.1551(6) 0.0463(19) Uani 1 1 d D . .
H24A H -0.0165 0.5499 1.1253 0.056 Uiso 1 1 calc R . .
C25A C -0.0966(6) 0.5140(3) 1.2340(7) 0.050(2) Uani 1 1 d D . .
H25A H -0.1261 0.5429 1.2628 0.060 Uiso 1 1 calc R . .
C26A C -0.1222(7) 0.4677(3) 1.2730(7) 0.058(2) Uani 1 1 d D . .
H26A H -0.1714 0.4653 1.3260 0.070 Uiso 1 1 calc R . .
C27A C -0.0783(6) 0.4261(3) 1.2369(7) 0.052(2) Uani 1 1 d D . .
H27A H -0.0958 0.3944 1.2635 0.063 Uiso 1 1 calc R . .
N1B N 0.2335(4) 0.30431(19) 0.9293(5) 0.0370(14) Uani 1 1 d D . .
C2B C 0.1551(6) 0.2745(2) 0.8629(6) 0.0431(18) Uani 1 1 d D . .
C3B C 0.1785(7) 0.2233(2) 0.8522(7) 0.053(2) Uani 1 1 d D . .
H3B H 0.1237 0.2017 0.8063 0.063 Uiso 1 1 calc R . .
C4B C 0.2842(6) 0.2061(3) 0.9112(6) 0.0516(19) Uani 1 1 d D . .
H4B H 0.3032 0.1722 0.9050 0.062 Uiso 1 1 calc R . .
C5B C 0.3620(7) 0.2377(2) 0.9786(6) 0.048(2) Uani 1 1 d D . .
H5B H 0.4341 0.2254 1.0193 0.058 Uiso 1 1 calc R . .
C6B C 0.3352(6) 0.2878(2) 0.9875(6) 0.0387(17) Uani 1 1 d D . .
N18B N -0.1143(5) 0.3251(2) 0.7167(5) 0.0466(16) Uani 1 1 d D . .
N11B N -0.0552(5) 0.3670(2) 0.7639(5) 0.0485(16) Uani 1 1 d D . .
N12B N 0.0467(5) 0.3489(2) 0.8164(5) 0.0402(15) Uani 1 1 d D . .
C13B C 0.0516(7) 0.2980(3) 0.8067(6) 0.0404(18) Uani 1 1 d D . .
C19B C -0.0550(6) 0.2822(3) 0.7411(6) 0.0405(18) Uani 1 1 d D . .
C14B C -0.1067(7) 0.2371(3) 0.6972(7) 0.051(2) Uani 1 1 d D . .
H14B H -0.0681 0.2064 0.7148 0.061 Uiso 1 1 calc R . .
C15B C -0.2134(7) 0.2394(3) 0.6288(7) 0.060(3) Uani 1 1 d D . .
H15B H -0.2494 0.2096 0.5966 0.072 Uiso 1 1 calc R . .
C16B C -0.2734(7) 0.2847(4) 0.6037(7) 0.060(2) Uani 1 1 d D . .
H16B H -0.3477 0.2844 0.5540 0.073 Uiso 1 1 calc R . .
C17B C -0.2274(6) 0.3286(4) 0.6486(7) 0.061(2) Uani 1 1 d D . .
H17B H -0.2678 0.3590 0.6355 0.073 Uiso 1 1 calc R . .
N28B N 0.5258(5) 0.3720(2) 1.1725(5) 0.0436(15) Uani 1 1 d D . .
N21B N 0.4329(5) 0.4009(2) 1.1264(5) 0.0452(15) Uani 1 1 d D . .
N22B N 0.3623(5) 0.3707(2) 1.0562(5) 0.0415(15) Uani 1 1 d D . .
C23B C 0.4044(6) 0.3245(3) 1.0521(6) 0.0399(18) Uani 1 1 d D . .
C29B C 0.5142(6) 0.3251(3) 1.1310(6) 0.0405(18) Uani 1 1 d D . .
C24B C 0.6040(6) 0.2902(3) 1.1743(6) 0.0501(19) Uani 1 1 d D . .
H24B H 0.6001 0.2569 1.1474 0.060 Uiso 1 1 calc R . .
C25B C 0.6945(7) 0.3073(3) 1.2555(7) 0.060(2) Uani 1 1 d D . .
H25B H 0.7553 0.2851 1.2855 0.072 Uiso 1 1 calc R . .
C26B C 0.7031(7) 0.3563(3) 1.2978(7) 0.063(2) Uani 1 1 d D . .
H26B H 0.7670 0.3663 1.3570 0.075 Uiso 1 1 calc R . .
C27B C 0.6208(6) 0.3887(3) 1.2542(7) 0.056(2) Uani 1 1 d D . .
H27B H 0.6270 0.4224 1.2783 0.068 Uiso 1 1 calc R . .
Zn2 Zn 0.67474(6) 0.11882(3) 0.86262(6) 0.03348(19) Uani 1 1 d . . .
N1C N 0.6357(4) 0.19539(19) 0.8356(4) 0.0337(13) Uani 1 1 d D . .
C2C C 0.7058(6) 0.2293(2) 0.9009(5) 0.0331(15) Uani 1 1 d D . .
C3C C 0.6765(5) 0.2786(2) 0.8994(5) 0.0332(16) Uani 1 1 d D . .
H3C H 0.7268 0.3024 0.9436 0.040 Uiso 1 1 calc R . .
C4C C 0.5713(5) 0.2927(2) 0.8312(5) 0.0414(16) Uani 1 1 d D . .
H4C H 0.5495 0.3265 0.8288 0.050 Uiso 1 1 calc R . .
C5C C 0.4976(6) 0.2583(2) 0.7668(6) 0.0394(16) Uani 1 1 d D . .
H5C H 0.4250 0.2679 0.7215 0.047 Uiso 1 1 calc R . .
C6C C 0.5330(5) 0.2096(2) 0.7704(6) 0.0358(16) Uani 1 1 d D . .
N18C N 0.9785(5) 0.1825(2) 1.0616(5) 0.0409(15) Uani 1 1 d D . .
N11C N 0.9180(5) 0.14075(19) 1.0208(5) 0.0392(14) Uani 1 1 d D . .
N12C N 0.8184(5) 0.1562(2) 0.9626(4) 0.0360(14) Uani 1 1 d D . .
C13C C 0.8120(5) 0.2063(2) 0.9656(6) 0.0330(16) Uani 1 1 d D . .
C19C C 0.9129(6) 0.2255(2) 1.0296(6) 0.0391(17) Uani 1 1 d D . .
C14C C 0.9655(7) 0.2714(3) 1.0690(6) 0.0467(19) Uani 1 1 d D . .
H14C H 0.9252 0.3017 1.0513 0.056 Uiso 1 1 calc R . .
C15C C 1.0747(7) 0.2709(3) 1.1325(7) 0.053(2) Uani 1 1 d D . .
H15C H 1.1109 0.3016 1.1575 0.064 Uiso 1 1 calc R . .
C16C C 1.1349(6) 0.2277(3) 1.1619(7) 0.051(2) Uani 1 1 d D . .
H16C H 1.2114 0.2293 1.2060 0.061 Uiso 1 1 calc R . .
C17C C 1.0864(6) 0.1816(3) 1.1287(7) 0.0468(19) Uani 1 1 d D . .
H17C H 1.1261 0.1515 1.1514 0.056 Uiso 1 1 calc R . .
N28C N 0.3567(5) 0.1121(2) 0.6091(5) 0.0374(14) Uani 1 1 d D . .
N21C N 0.4488(5) 0.0879(2) 0.6702(5) 0.0400(14) Uani 1 1 d D . .
N22C N 0.5128(5) 0.12144(19) 0.7305(5) 0.0316(13) Uani 1 1 d D . .
C23C C 0.4679(5) 0.1676(2) 0.7105(5) 0.0315(15) Uani 1 1 d D . .
C29C C 0.3633(5) 0.1620(3) 0.6304(6) 0.0394(17) Uani 1 1 d D . .
C24C C 0.2708(6) 0.1924(3) 0.5694(6) 0.0473(18) Uani 1 1 d D . .
H24C H 0.2702 0.2271 0.5827 0.057 Uiso 1 1 calc R . .
C25C C 0.1843(6) 0.1699(3) 0.4921(7) 0.055(2) Uani 1 1 d D . .
H25C H 0.1241 0.1896 0.4482 0.066 Uiso 1 1 calc R . .
C26C C 0.1811(6) 0.1182(3) 0.4749(6) 0.0508(19) Uani 1 1 d D . .
H26C H 0.1180 0.1034 0.4223 0.061 Uiso 1 1 calc R . .
C27C C 0.2672(5) 0.0897(3) 0.5327(6) 0.0407(16) Uani 1 1 d D . .
H27C H 0.2662 0.0548 0.5211 0.049 Uiso 1 1 calc R . .
N1D N 0.6706(4) 0.04246(18) 0.8993(4) 0.0297(13) Uani 1 1 d D . .
C2D C 0.7243(5) 0.0096(2) 0.8424(5) 0.0343(16) Uani 1 1 d D . .
C3D C 0.7153(5) -0.0404(2) 0.8603(5) 0.0356(16) Uani 1 1 d D . .
H3D H 0.7527 -0.0632 0.8196 0.043 Uiso 1 1 calc R . .
C4D C 0.6526(5) -0.0574(2) 0.9365(5) 0.0371(16) Uani 1 1 d D . .
H4D H 0.6454 -0.0921 0.9466 0.044 Uiso 1 1 calc R . .
C5D C 0.5997(5) -0.0252(2) 0.9988(5) 0.0348(16) Uani 1 1 d D . .
H5D H 0.5592 -0.0369 1.0546 0.042 Uiso 1 1 calc R . .
C6D C 0.6083(5) 0.0257(2) 0.9763(5) 0.0324(16) Uani 1 1 d D . .
N18D N 0.8893(4) 0.06203(19) 0.6459(4) 0.0336(13) Uani 1 1 d D . .
N11D N 0.8368(5) 0.1026(2) 0.6855(5) 0.0429(15) Uani 1 1 d D . .
N12D N 0.7749(5) 0.0849(2) 0.7534(5) 0.0364(14) Uani 1 1 d D . .
C13D C 0.7849(5) 0.0348(2) 0.7630(5) 0.0320(16) Uani 1 1 d D . .
C19D C 0.8583(6) 0.0191(2) 0.6937(6) 0.0331(16) Uani 1 1 d D . .
C14D C 0.9020(6) -0.0256(2) 0.6615(6) 0.0365(16) Uani 1 1 d D . .
H14D H 0.8823 -0.0563 0.6917 0.044 Uiso 1 1 calc R . .
C15D C 0.9745(6) -0.0242(3) 0.5848(6) 0.0415(17) Uani 1 1 d D . .
H15D H 1.0069 -0.0539 0.5634 0.050 Uiso 1 1 calc R . .
C16D C 1.0002(6) 0.0219(3) 0.5381(6) 0.0445(19) Uani 1 1 d D . .
H16D H 1.0492 0.0225 0.4846 0.053 Uiso 1 1 calc R . .
C17D C 0.9561(6) 0.0652(3) 0.5682(6) 0.0388(17) Uani 1 1 d D . .
H17D H 0.9718 0.0961 0.5359 0.047 Uiso 1 1 calc R . .
N28D N 0.4834(4) 0.11927(18) 1.1331(4) 0.0336(13) Uani 1 1 d D . .
N21D N 0.5375(5) 0.1455(2) 1.0640(5) 0.0434(15) Uani 1 1 d D . .
N22D N 0.5845(5) 0.11343(19) 1.0054(5) 0.0388(14) Uani 1 1 d D . .
C23D C 0.5595(5) 0.0656(2) 1.0351(5) 0.0323(16) Uani 1 1 d D . .
C29D C 0.4959(5) 0.0688(2) 1.1181(5) 0.0301(15) Uani 1 1 d D . .
C24D C 0.4381(5) 0.0364(2) 1.1818(5) 0.0396(16) Uani 1 1 d D . .
H24D H 0.4400 0.0016 1.1712 0.047 Uiso 1 1 calc R . .
C25D C 0.3808(6) 0.0563(3) 1.2570(6) 0.0509(19) Uani 1 1 d D . .
H25D H 0.3442 0.0350 1.3019 0.061 Uiso 1 1 calc R . .
C26D C 0.3739(7) 0.1082(3) 1.2707(7) 0.060(2) Uani 1 1 d D . .
H26D H 0.3321 0.1212 1.3240 0.072 Uiso 1 1 calc R . .
C27D C 0.4258(6) 0.1397(3) 1.2091(6) 0.0491(19) Uani 1 1 d D . .
H27D H 0.4222 0.1745 1.2186 0.059 Uiso 1 1 calc R . .
Cl1 Cl 0.69122(19) 0.42414(8) 0.92602(19) 0.0582(5) Uani 1 1 d DU . .
O1 O 0.7617(7) 0.3914(3) 1.0091(7) 0.133(3) Uani 1 1 d DU . .
O2 O 0.7208(8) 0.4748(2) 0.9397(8) 0.131(3) Uani 1 1 d DU . .
O3 O 0.5807(5) 0.4184(3) 0.9461(6) 0.097(2) Uani 1 1 d DU . .
O4 O 0.6862(6) 0.4089(2) 0.8078(5) 0.089(2) Uani 1 1 d DU . .
Cl2 Cl 0.38601(15) 0.29041(7) 0.37330(15) 0.0544(4) Uani 1 1 d DU . .
O5 O 0.3927(5) 0.2490(2) 0.3030(6) 0.105(2) Uani 1 1 d DU A .
O6 O 0.4928(6) 0.3163(3) 0.3933(6) 0.050(2) Uani 0.683(9) 1 d PDU A 1
O7 O 0.3475(11) 0.2886(5) 0.4816(8) 0.143(5) Uani 0.683(9) 1 d PDU A 1
O8 O 0.3034(6) 0.3217(2) 0.3015(7) 0.068(3) Uani 0.683(9) 1 d PDU A 1
O6' O 0.4295(15) 0.3356(5) 0.3477(14) 0.062(5) Uiso 0.317(9) 1 d PDU A 2
O7' O 0.4470(12) 0.2676(5) 0.4873(10) 0.044(4) Uiso 0.317(9) 1 d PDU A 2
O8' O 0.2717(9) 0.2951(5) 0.3806(12) 0.045(4) Uiso 0.317(9) 1 d PDU A 2
Cl3 Cl 0.20083(16) 0.06832(7) 0.88440(16) 0.0500(5) Uani 1 1 d DU . .
O9 O 0.2040(6) 0.0923(2) 0.9942(5) 0.0771(18) Uani 1 1 d DU B .
O10 O 0.0820(7) 0.0642(7) 0.8409(10) 0.133(6) Uani 0.617(15) 1 d PDU B 1
O11 O 0.2525(15) 0.0890(5) 0.8054(11) 0.115(6) Uani 0.617(15) 1 d PDU B 1
O12 O 0.2325(15) 0.0175(3) 0.9128(10) 0.113(5) Uani 0.617(15) 1 d PDU B 1
O10' O 0.1214(16) 0.0994(7) 0.7921(16) 0.083(6) Uiso 0.383(15) 1 d PDU B 2
O11' O 0.3109(12) 0.0787(5) 0.8655(14) 0.047(4) Uiso 0.383(15) 1 d PDU B 2
O12' O 0.1562(15) 0.0233(6) 0.8502(16) 0.068(5) Uiso 0.383(15) 1 d PU B 2
Cl4 Cl 0.84883(16) 0.17321(6) 0.33129(16) 0.0495(5) Uani 1 1 d DU . .
O13 O 0.9129(6) 0.1319(2) 0.3042(5) 0.0779(19) Uani 1 1 d DU C .
O14 O 0.8946(8) 0.1781(4) 0.4559(6) 0.103(4) Uani 0.705(11) 1 d PDU C 1
O15 O 0.7322(6) 0.1652(4) 0.3188(13) 0.139(5) Uani 0.705(11) 1 d PDU C 1
O16 O 0.8753(11) 0.2154(3) 0.2718(11) 0.135(5) Uani 0.705(11) 1 d PDU C 1
O14' O 0.7882(14) 0.1612(6) 0.4155(13) 0.058(5) Uiso 0.295(11) 1 d PDU C 2
O15' O 0.7730(14) 0.1835(7) 0.2205(11) 0.072(6) Uiso 0.295(11) 1 d PDU C 2
O16' O 0.9137(15) 0.2166(5) 0.3656(19) 0.075(7) Uiso 0.295(11) 1 d PDU C 2
N30 N -0.0306(9) 0.3670(4) 0.4954(8) 0.107(3) Uani 1 1 d D . .
C31 C 0.0222(13) 0.3307(5) 0.4877(12) 0.045(5) Uiso 0.62(3) 1 d PDU D 1
C32 C 0.081(2) 0.2939(7) 0.488(2) 0.129(8) Uiso 0.62(3) 1 d PDU D 1
H32A H 0.0873 0.2867 0.4071 0.194 Uiso 0.62(3) 1 calc PR D 1
H32B H 0.0448 0.2657 0.5182 0.194 Uiso 0.62(3) 1 calc PR D 1
H32C H 0.1565 0.2995 0.5377 0.194 Uiso 0.62(3) 1 calc PR D 1
C31' C -0.045(3) 0.3247(8) 0.449(2) 0.085(10) Uiso 0.38(3) 1 d PD D 2
C32' C 0.006(6) 0.2872(12) 0.429(5) 0.18(2) Uiso 0.38(3) 1 d PD D 2
H32D H 0.0593 0.2765 0.5014 0.274 Uiso 0.38(3) 1 calc PR D 2
H32E H 0.0487 0.2947 0.3686 0.274 Uiso 0.38(3) 1 calc PR D 2
H32F H -0.0488 0.2607 0.4010 0.274 Uiso 0.38(3) 1 calc PR D 2
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
N1B Zn1 N1A 164.0(2) . . ?
N1B Zn1 N22A 119.9(2) . . ?
N1A Zn1 N22A 74.9(2) . . ?
N1B Zn1 N12B 74.9(2) . . ?
N1A Zn1 N12B 112.8(2) . . ?
N22A Zn1 N12B 91.5(2) . . ?
N1B Zn1 N22B 73.9(2) . . ?
N1A Zn1 N22B 98.9(2) . . ?
N22A Zn1 N22B 98.6(2) . . ?
N12B Zn1 N22B 148.2(2) . . ?
N1B Zn1 N12A 91.9(2) . . ?
N1A Zn1 N12A 73.5(2) . . ?
N22A Zn1 N12A 148.2(2) . . ?
N12B Zn1 N12A 97.5(2) . . ?
N22B Zn1 N12A 89.6(2) . . ?
C2A N1A C6A 120.3(6) . . ?
C2A N1A Zn1 120.3(4) . . ?
C6A N1A Zn1 119.4(4) . . ?
N1A C2A C3A 120.7(6) . . ?
N1A C2A C13A 112.4(6) . . ?
C3A C2A C13A 126.9(6) . . ?
C2A C3A C4A 120.8(6) . . ?
C3A C4A C5A 118.2(6) . . ?
C6A C5A C4A 117.8(6) . . ?
N1A C6A C5A 122.2(6) . . ?
N1A C6A C23A 112.2(6) . . ?
C5A C6A C23A 125.6(6) . . ?
C19A N18A C17A 123.7(6) . . ?
C19A N18A N11A 113.3(5) . . ?
C17A N18A N11A 123.0(6) . . ?
N12A N11A N18A 103.8(5) . . ?
N11A N12A C13A 113.4(6) . . ?
N11A N12A Zn1 133.0(5) . . ?
C13A N12A Zn1 113.1(4) . . ?
N12A C13A C2A 120.1(6) . . ?
N12A C13A C19A 107.4(5) . . ?
C2A C13A C19A 132.5(6) . . ?
N18A C19A C14A 119.5(6) . . ?
N18A C19A C13A 102.2(5) . . ?
C14A C19A C13A 138.2(6) . . ?
C15A C14A C19A 117.7(6) . . ?
C14A C15A C16A 120.1(6) . . ?
C17A C16A C15A 122.5(6) . . ?
C16A C17A N18A 116.4(6) . . ?
N21A N28A C29A 115.1(5) . . ?
N21A N28A C27A 121.7(6) . . ?
C29A N28A C27A 123.2(6) . . ?
N22A N21A N28A 102.6(5) . . ?
N21A N22A C23A 112.5(5) . . ?
N21A N22A Zn1 133.3(4) . . ?
C23A N22A Zn1 114.1(4) . . ?
N22A C23A C29A 107.4(6) . . ?
N22A C23A C6A 119.1(6) . . ?
C29A C23A C6A 133.4(6) . . ?
N28A C29A C23A 102.3(6) . . ?
N28A C29A C24A 117.4(6) . . ?
C23A C29A C24A 140.4(7) . . ?
C25A C24A C29A 120.0(7) . . ?
C24A C25A C26A 120.5(7) . . ?
C27A C26A C25A 121.1(7) . . ?
C26A C27A N28A 117.7(7) . . ?
C6B N1B C2B 122.5(6) . . ?
C6B N1B Zn1 118.8(4) . . ?
C2B N1B Zn1 118.4(4) . . ?
N1B C2B C13B 115.3(6) . . ?
N1B C2B C3B 120.3(7) . . ?
C13B C2B C3B 124.4(7) . . ?
C4B C3B C2B 117.5(7) . . ?
C5B C4B C3B 120.6(7) . . ?
C4B C5B C6B 120.2(7) . . ?
N1B C6B C23B 113.9(6) . . ?
N1B C6B C5B 119.0(7) . . ?
C23B C6B C5B 127.1(7) . . ?
C19B N18B N11B 114.5(6) . . ?
C19B N18B C17B 124.6(7) . . ?
N11B N18B C17B 120.9(7) . . ?
N12B N11B N18B 102.9(6) . . ?
N11B N12B C13B 112.1(6) . . ?
N11B N12B Zn1 133.6(5) . . ?
C13B N12B Zn1 113.9(5) . . ?
N12B C13B C19B 107.2(6) . . ?
N12B C13B C2B 117.1(7) . . ?
C19B C13B C2B 135.6(7) . . ?
N18B C19B C13B 103.2(6) . . ?
N18B C19B C14B 119.5(7) . . ?
C13B C19B C14B 137.3(7) . . ?
C15B C14B C19B 117.3(8) . . ?
C14B C15B C16B 122.3(7) . . ?
C17B C16B C15B 121.8(8) . . ?
C16B C17B N18B 114.5(8) . . ?
C29B N28B N21B 112.6(6) . . ?
C29B N28B C27B 123.6(6) . . ?
N21B N28B C27B 123.8(6) . . ?
N22B N21B N28B 104.2(6) . . ?
N21B N22B C23B 113.4(6) . . ?
N21B N22B Zn1 133.4(5) . . ?
C23B N22B Zn1 112.7(5) . . ?
N22B C23B C6B 119.2(6) . . ?
N22B C23B C29B 105.5(6) . . ?
C6B C23B C29B 134.9(7) . . ?
N28B C29B C23B 104.3(6) . . ?
N28B C29B C24B 118.6(7) . . ?
C23B C29B C24B 137.1(7) . . ?
C25B C24B C29B 116.6(7) . . ?
C24B C25B C26B 123.3(7) . . ?
C27B C26B C25B 119.5(8) . . ?
C26B C27B N28B 118.4(8) . . ?
N1D Zn2 N12C 114.2(2) . . ?
N1D Zn2 N1C 164.9(2) . . ?
N12C Zn2 N1C 75.1(2) . . ?
N1D Zn2 N12D 75.21(19) . . ?
N12C Zn2 N12D 91.8(2) . . ?
N1C Zn2 N12D 117.6(2) . . ?
N1D Zn2 N22D 75.06(19) . . ?
N12C Zn2 N22D 95.6(2) . . ?
N1C Zn2 N22D 92.62(19) . . ?
N12D Zn2 N22D 149.8(2) . . ?
N1D Zn2 N22C 96.64(19) . . ?
N12C Zn2 N22C 149.2(2) . . ?
N1C Zn2 N22C 74.5(2) . . ?
N12D Zn2 N22C 97.3(2) . . ?
N22D Zn2 N22C 91.2(2) . . ?
C6C N1C C2C 120.0(6) . . ?
C6C N1C Zn2 120.1(4) . . ?
C2C N1C Zn2 118.9(4) . . ?
N1C C2C C3C 121.3(6) . . ?
N1C C2C C13C 111.4(5) . . ?
C3C C2C C13C 127.3(6) . . ?
C2C C3C C4C 118.0(6) . . ?
C5C C4C C3C 121.3(6) . . ?
C6C C5C C4C 117.8(6) . . ?
N1C C6C C5C 121.6(6) . . ?
N1C C6C C23C 111.9(6) . . ?
C5C C6C C23C 126.5(6) . . ?
C17C N18C N11C 123.4(6) . . ?
C17C N18C C19C 125.2(6) . . ?
N11C N18C C19C 111.4(5) . . ?
N12C N11C N18C 105.8(5) . . ?
N11C N12C C13C 110.9(6) . . ?
N11C N12C Zn2 132.5(4) . . ?
C13C N12C Zn2 116.5(4) . . ?
N12C C13C C19C 109.9(6) . . ?
N12C C13C C2C 117.1(6) . . ?
C19C C13C C2C 133.0(6) . . ?
C13C C19C N18C 102.1(6) . . ?
C13C C19C C14C 141.1(7) . . ?
N18C C19C C14C 116.8(7) . . ?
C15C C14C C19C 118.5(7) . . ?
C14C C15C C16C 122.3(8) . . ?
C15C C16C C17C 121.6(7) . . ?
N18C C17C C16C 115.5(7) . . ?
N21C N28C C29C 112.0(6) . . ?
N21C N28C C27C 124.2(6) . . ?
C29C N28C C27C 123.8(6) . . ?
N22C N21C N28C 105.6(5) . . ?
N21C N22C C23C 112.6(6) . . ?
N21C N22C Zn2 133.4(4) . . ?
C23C N22C Zn2 114.0(4) . . ?
N22C C23C C29C 106.2(6) . . ?
N22C C23C C6C 118.6(6) . . ?
C29C C23C C6C 135.2(6) . . ?
N28C C29C C23C 103.6(6) . . ?
N28C C29C C24C 117.8(6) . . ?
C23C C29C C24C 138.6(7) . . ?
C25C C24C C29C 117.7(7) . . ?
C24C C25C C26C 122.0(7) . . ?
C27C C26C C25C 120.2(7) . . ?
C26C C27C N28C 118.5(6) . . ?
C2D N1D C6D 119.7(5) . . ?
C2D N1D Zn2 120.4(4) . . ?
C6D N1D Zn2 119.8(4) . . ?
N1D C2D C3D 120.5(6) . . ?
N1D C2D C13D 111.4(5) . . ?
C3D C2D C13D 128.1(6) . . ?
C4D C3D C2D 120.1(6) . . ?
C3D C4D C5D 121.3(6) . . ?
C4D C5D C6D 117.1(6) . . ?
N1D C6D C5D 121.3(6) . . ?
N1D C6D C23D 113.5(5) . . ?
C5D C6D C23D 125.2(6) . . ?
C17D N18D C19D 125.9(6) . . ?
C17D N18D N11D 124.0(6) . . ?
C19D N18D N11D 110.1(5) . . ?
N12D N11D N18D 106.2(5) . . ?
N11D N12D C13D 111.4(5) . . ?
N11D N12D Zn2 133.0(4) . . ?
C13D N12D Zn2 115.3(4) . . ?
N12D C13D C19D 108.1(6) . . ?
N12D C13D C2D 117.7(6) . . ?
C19D C13D C2D 134.1(6) . . ?
N18D C19D C13D 104.2(6) . . ?
N18D C19D C14D 117.8(6) . . ?
C13D C19D C14D 138.0(6) . . ?
C15D C14D C19D 118.6(6) . . ?
C14D C15D C16D 119.7(6) . . ?
C17D C16D C15D 121.5(6) . . ?
N18D C17D C16D 116.5(6) . . ?
N21D N28D C27D 124.4(5) . . ?
N21D N28D C29D 111.2(5) . . ?
C27D N28D C29D 124.5(6) . . ?
N22D N21D N28D 106.8(5) . . ?
N21D N22D C23D 110.0(5) . . ?
N21D N22D Zn2 134.5(4) . . ?
C23D N22D Zn2 115.1(4) . . ?
C29D C23D N22D 107.8(5) . . ?
C29D C23D C6D 136.3(6) . . ?
N22D C23D C6D 115.8(5) . . ?
C23D C29D N28D 104.2(5) . . ?
C23D C29D C24D 138.5(6) . . ?
N28D C29D C24D 117.2(6) . . ?
C25D C24D C29D 118.5(6) . . ?
C24D C25D C26D 121.4(7) . . ?
C27D C26D C25D 121.0(7) . . ?
C26D C27D N28D 117.2(7) . . ?
O3 Cl1 O2 108.2(5) . . ?
O3 Cl1 O4 107.0(4) . . ?
O2 Cl1 O4 110.0(4) . . ?
O3 Cl1 O1 104.9(5) . . ?
O2 Cl1 O1 115.0(6) . . ?
O4 Cl1 O1 111.3(5) . . ?
O6' Cl2 O5 120.1(7) . . ?
O6' Cl2 O8' 110.9(9) . . ?
O5 Cl2 O8' 107.1(6) . . ?
O6' Cl2 O8 66.4(8) . . ?
O5 Cl2 O8 104.8(4) . . ?
O8' Cl2 O8 54.3(6) . . ?
O6' Cl2 O6 40.4(7) . . ?
O5 Cl2 O6 108.4(3) . . ?
O8' Cl2 O6 143.2(6) . . ?
O8 Cl2 O6 106.8(4) . . ?
O6' Cl2 O7 115.5(8) . . ?
O5 Cl2 O7 124.0(5) . . ?
O8' Cl2 O7 55.7(6) . . ?
O8 Cl2 O7 102.3(7) . . ?
O6 Cl2 O7 109.2(5) . . ?
O6' Cl2 O7' 114.7(9) . . ?
O5 Cl2 O7' 96.3(6) . . ?
O8' Cl2 O7' 106.0(7) . . ?
O8 Cl2 O7' 154.5(6) . . ?
O6 Cl2 O7' 79.2(6) . . ?
O7 Cl2 O7' 53.1(6) . . ?
O11 Cl3 O12' 112.7(9) . . ?
O11 Cl3 O10 112.0(8) . . ?
O12' Cl3 O10 61.3(9) . . ?
O11 Cl3 O11' 38.6(7) . . ?
O12' Cl3 O11' 117.0(10) . . ?
O10 Cl3 O11' 150.1(8) . . ?
O11 Cl3 O9 120.2(6) . . ?
O12' Cl3 O9 126.9(8) . . ?
O10 Cl3 O9 100.3(5) . . ?
O11' Cl3 O9 102.2(7) . . ?
O11 Cl3 O12 114.4(8) . . ?
O12' Cl3 O12 44.0(8) . . ?
O10 Cl3 O12 101.7(9) . . ?
O11' Cl3 O12 90.9(8) . . ?
O9 Cl3 O12 105.8(5) . . ?
O11 Cl3 O10' 66.5(9) . . ?
O12' Cl3 O10' 98.2(10) . . ?
O10 Cl3 O10' 50.5(8) . . ?
O11' Cl3 O10' 104.0(9) . . ?
O9 Cl3 O10' 105.7(7) . . ?
O12 Cl3 O10' 141.2(9) . . ?
O14' Cl4 O15 50.2(7) . . ?
O14' Cl4 O16 138.8(7) . . ?
O15 Cl4 O16 114.1(7) . . ?
O14' Cl4 O16' 109.9(11) . . ?
O15 Cl4 O16' 129.5(9) . . ?
O16 Cl4 O16' 45.3(8) . . ?
O14' Cl4 O15' 110.7(10) . . ?
O15 Cl4 O15' 60.9(8) . . ?
O16 Cl4 O15' 64.4(8) . . ?
O16' Cl4 O15' 107.1(10) . . ?
O14' Cl4 O13 111.7(7) . . ?
O15 Cl4 O13 115.9(5) . . ?
O16 Cl4 O13 109.2(5) . . ?
O16' Cl4 O13 114.6(8) . . ?
O15' Cl4 O13 102.7(7) . . ?
O14' Cl4 O14 56.7(7) . . ?
O15 Cl4 O14 105.5(7) . . ?
O16 Cl4 O14 110.2(7) . . ?
O16' Cl4 O14 65.0(9) . . ?
O15' Cl4 O14 156.1(8) . . ?
O13 Cl4 O14 101.0(4) . . ?
C31 N30 C31' 40.4(14) . . ?
N30 C31 C32 175.6(19) . . ?
C32' C31' N30 143(3) . . ?
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 N1B 2.130(5) . ?
Zn1 N1A 2.139(5) . ?
Zn1 N22A 2.181(5) . ?
Zn1 N12B 2.191(6) . ?
Zn1 N22B 2.198(6) . ?
Zn1 N12A 2.223(6) . ?
N1A C2A 1.332(7) . ?
N1A C6A 1.348(7) . ?
C2A C3A 1.375(8) . ?
C2A C13A 1.435(9) . ?
C3A C4A 1.386(8) . ?
C4A C5A 1.410(8) . ?
C5A C6A 1.390(8) . ?
C6A C23A 1.457(9) . ?
N18A C19A 1.350(8) . ?
N18A C17A 1.376(8) . ?
N18A N11A 1.389(8) . ?
N11A N12A 1.311(8) . ?
N12A C13A 1.330(9) . ?
C13A C19A 1.443(9) . ?
C19A C14A 1.384(9) . ?
C14A C15A 1.381(9) . ?
C15A C16A 1.384(9) . ?
C16A C17A 1.336(9) . ?
N28A N21A 1.345(7) . ?
N28A C29A 1.362(8) . ?
N28A C27A 1.392(9) . ?
N21A N22A 1.343(8) . ?
N22A C23A 1.348(9) . ?
C23A C29A 1.404(9) . ?
C29A C24A 1.408(9) . ?
C24A C25A 1.355(10) . ?
C25A C26A 1.388(10) . ?
C26A C27A 1.348(10) . ?
N1B C6B 1.336(8) . ?
N1B C2B 1.345(8) . ?
C2B C13B 1.421(10) . ?
C2B C3B 1.421(8) . ?
C3B C4B 1.384(9) . ?
C4B C5B 1.374(9) . ?
C5B C6B 1.400(9) . ?
C6B C23B 1.400(10) . ?
N18B C19B 1.357(9) . ?
N18B N11B 1.381(8) . ?
N18B C17B 1.416(9) . ?
N11B N12B 1.334(8) . ?
N12B C13B 1.381(9) . ?
C13B C19B 1.404(10) . ?
C19B C14B 1.410(10) . ?
C14B C15B 1.353(11) . ?
C15B C16B 1.417(12) . ?
C16B C17B 1.361(11) . ?
N28B C29B 1.351(9) . ?
N28B N21B 1.371(8) . ?
N28B C27B 1.389(10) . ?
N21B N22B 1.321(8) . ?
N22B C23B 1.352(9) . ?
C23B C29B 1.430(10) . ?
C29B C24B 1.437(9) . ?
C24B C25B 1.353(11) . ?
C25B C26B 1.408(11) . ?
C26B C27B 1.333(11) . ?
Zn2 N1D 2.107(5) . ?
Zn2 N12C 2.113(6) . ?
Zn2 N1C 2.127(5) . ?
Zn2 N12D 2.146(6) . ?
Zn2 N22D 2.188(6) . ?
Zn2 N22C 2.197(6) . ?
N1C C6C 1.353(7) . ?
N1C C2C 1.356(8) . ?
C2C C3C 1.378(8) . ?
C2C C13C 1.468(9) . ?
C3C C4C 1.387(8) . ?
C4C C5C 1.383(8) . ?
C5C C6C 1.379(9) . ?
C6C C23C 1.462(9) . ?
N18C C17C 1.357(9) . ?
N18C N11C 1.368(8) . ?
N18C C19C 1.406(9) . ?
N11C N12C 1.307(7) . ?
N12C C13C 1.355(8) . ?
C13C C19C 1.375(9) . ?
C19C C14C 1.419(9) . ?
C14C C15C 1.356(10) . ?
C15C C16C 1.377(10) . ?
C16C C17C 1.392(10) . ?
N28C N21C 1.344(8) . ?
N28C C29C 1.368(8) . ?
N28C C27C 1.374(8) . ?
N21C N22C 1.290(7) . ?
N22C C23C 1.358(8) . ?
C23C C29C 1.397(9) . ?
C29C C24C 1.437(9) . ?
C24C C25C 1.358(10) . ?
C25C C26C 1.410(10) . ?
C26C C27C 1.344(9) . ?
N1D C2D 1.355(7) . ?
N1D C6D 1.370(7) . ?
C2D C3D 1.373(8) . ?
C2D C13D 1.469(9) . ?
C3D C4D 1.368(8) . ?
C4D C5D 1.377(8) . ?
C5D C6D 1.406(8) . ?
C6D C23D 1.469(9) . ?
N18D C17D 1.342(8) . ?
N18D C19D 1.372(8) . ?
N18D N11D 1.394(7) . ?
N11D N12D 1.295(7) . ?
N12D C13D 1.359(8) . ?
C13D C19D 1.391(9) . ?
C19D C14D 1.401(9) . ?
C14D C15D 1.383(8) . ?
C15D C16D 1.419(9) . ?
C16D C17D 1.363(9) . ?
N28D N21D 1.346(7) . ?
N28D C27D 1.358(8) . ?
N28D C29D 1.386(7) . ?
N21D N22D 1.307(7) . ?
N22D C23D 1.386(8) . ?
C23D C29D 1.366(8) . ?
C29D C24D 1.425(8) . ?
C24D C25D 1.343(9) . ?
C25D C26D 1.415(10) . ?
C26D C27D 1.353(10) . ?
Cl1 O3 1.412(5) . ?
Cl1 O2 1.412(6) . ?
Cl1 O4 1.426(5) . ?
Cl1 O1 1.438(7) . ?
Cl2 O6' 1.386(10) . ?
Cl2 O5 1.398(5) . ?
Cl2 O8' 1.404(10) . ?
Cl2 O8 1.424(6) . ?
Cl2 O6 1.435(6) . ?
Cl2 O7 1.440(7) . ?
Cl2 O7' 1.498(10) . ?
Cl3 O11 1.343(8) . ?
Cl3 O12' 1.351(17) . ?
Cl3 O10 1.411(8) . ?
Cl3 O11' 1.420(15) . ?
Cl3 O9 1.427(5) . ?
Cl3 O12 1.441(8) . ?
Cl3 O10' 1.521(18) . ?
Cl4 O14' 1.387(10) . ?
Cl4 O15 1.396(8) . ?
Cl4 O16 1.408(7) . ?
Cl4 O16' 1.415(12) . ?
Cl4 O15' 1.431(11) . ?
Cl4 O13 1.431(5) . ?
Cl4 O14 1.439(7) . ?
N30 C31 1.182(13) . ?
N30 C31' 1.257(18) . ?
C31 C32 1.218(16) . ?
C31' C32' 1.23(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1B Zn1 N1A C2A 19.7(11) . . . . ?
N22A Zn1 N1A C2A 178.2(5) . . . . ?
N12B Zn1 N1A C2A -96.7(5) . . . . ?
N22B Zn1 N1A C2A 81.6(5) . . . . ?
N12A Zn1 N1A C2A -5.3(4) . . . . ?
N1B Zn1 N1A C6A -157.6(7) . . . . ?
N22A Zn1 N1A C6A 0.9(5) . . . . ?
N12B Zn1 N1A C6A 86.0(5) . . . . ?
N22B Zn1 N1A C6A -95.7(5) . . . . ?
N12A Zn1 N1A C6A 177.4(5) . . . . ?
C6A N1A C2A C3A 0.4(9) . . . . ?
Zn1 N1A C2A C3A -176.8(5) . . . . ?
C6A N1A C2A C13A -179.5(6) . . . . ?
Zn1 N1A C2A C13A 3.2(7) . . . . ?
N1A C2A C3A C4A -2.5(9) . . . . ?
C13A C2A C3A C4A 177.5(6) . . . . ?
C2A C3A C4A C5A 3.0(10) . . . . ?
C3A C4A C5A C6A -1.5(9) . . . . ?
C2A N1A C6A C5A 1.0(9) . . . . ?
Zn1 N1A C6A C5A 178.3(5) . . . . ?
C2A N1A C6A C23A 178.4(6) . . . . ?
Zn1 N1A C6A C23A -4.4(7) . . . . ?
C4A C5A C6A N1A -0.4(10) . . . . ?
C4A C5A C6A C23A -177.4(6) . . . . ?
C19A N18A N11A N12A -0.3(6) . . . . ?
C17A N18A N11A N12A -179.8(6) . . . . ?
N18A N11A N12A C13A 1.1(7) . . . . ?
N18A N11A N12A Zn1 -169.3(4) . . . . ?
N1B Zn1 N12A N11A 3.6(6) . . . . ?
N1A Zn1 N12A N11A 176.9(6) . . . . ?
N22A Zn1 N12A N11A -176.7(5) . . . . ?
N12B Zn1 N12A N11A -71.4(6) . . . . ?
N22B Zn1 N12A N11A 77.5(6) . . . . ?
N1B Zn1 N12A C13A -166.8(5) . . . . ?
N1A Zn1 N12A C13A 6.5(4) . . . . ?
N22A Zn1 N12A C13A 12.9(7) . . . . ?
N12B Zn1 N12A C13A 118.1(5) . . . . ?
N22B Zn1 N12A C13A -93.0(5) . . . . ?
N11A N12A C13A C2A -179.9(6) . . . . ?
Zn1 N12A C13A C2A -7.5(7) . . . . ?
N11A N12A C13A C19A -1.5(7) . . . . ?
Zn1 N12A C13A C19A 170.9(4) . . . . ?
N1A C2A C13A N12A 3.2(9) . . . . ?
C3A C2A C13A N12A -176.8(6) . . . . ?
N1A C2A C13A C19A -174.7(6) . . . . ?
C3A C2A C13A C19A 5.4(12) . . . . ?
C17A N18A C19A C14A 1.0(10) . . . . ?
N11A N18A C19A C14A -178.5(6) . . . . ?
C17A N18A C19A C13A 179.0(6) . . . . ?
N11A N18A C19A C13A -0.5(7) . . . . ?
N12A C13A C19A N18A 1.2(7) . . . . ?
C2A C13A C19A N18A 179.2(7) . . . . ?
N12A C13A C19A C14A 178.6(8) . . . . ?
C2A C13A C19A C14A -3.4(14) . . . . ?
N18A C19A C14A C15A -1.4(10) . . . . ?
C13A C19A C14A C15A -178.5(7) . . . . ?
C19A C14A C15A C16A 1.8(10) . . . . ?
C14A C15A C16A C17A -1.9(12) . . . . ?
C15A C16A C17A N18A 1.4(11) . . . . ?
C19A N18A C17A C16A -0.9(10) . . . . ?
N11A N18A C17A C16A 178.6(6) . . . . ?
C29A N28A N21A N22A -1.7(6) . . . . ?
C27A N28A N21A N22A 178.6(6) . . . . ?
N28A N21A N22A C23A 1.6(6) . . . . ?
N28A N21A N22A Zn1 -174.4(4) . . . . ?
N1B Zn1 N22A N21A -7.6(6) . . . . ?
N1A Zn1 N22A N21A 179.1(6) . . . . ?
N12B Zn1 N22A N21A 65.8(6) . . . . ?
N22B Zn1 N22A N21A -83.9(6) . . . . ?
N12A Zn1 N22A N21A 172.7(5) . . . . ?
N1B Zn1 N22A C23A 176.4(4) . . . . ?
N1A Zn1 N22A C23A 3.1(4) . . . . ?
N12B Zn1 N22A C23A -110.2(5) . . . . ?
N22B Zn1 N22A C23A 100.1(5) . . . . ?
N12A Zn1 N22A C23A -3.3(7) . . . . ?
N21A N22A C23A C29A -0.9(7) . . . . ?
Zn1 N22A C23A C29A 175.9(4) . . . . ?
N21A N22A C23A C6A 176.5(6) . . . . ?
Zn1 N22A C23A C6A -6.7(8) . . . . ?
N1A C6A C23A N22A 7.3(9) . . . . ?
C5A C6A C23A N22A -175.5(6) . . . . ?
N1A C6A C23A C29A -176.1(7) . . . . ?
C5A C6A C23A C29A 1.2(12) . . . . ?
N21A N28A C29A C23A 1.2(7) . . . . ?
C27A N28A C29A C23A -179.2(6) . . . . ?
N21A N28A C29A C24A 180.0(6) . . . . ?
C27A N28A C29A C24A -0.4(10) . . . . ?
N22A C23A C29A N28A -0.1(7) . . . . ?
C6A C23A C29A N28A -177.1(7) . . . . ?
N22A C23A C29A C24A -178.5(9) . . . . ?
C6A C23A C29A C24A 4.6(15) . . . . ?
N28A C29A C24A C25A 2.7(11) . . . . ?
C23A C29A C24A C25A -179.1(8) . . . . ?
C29A C24A C25A C26A -3.7(12) . . . . ?
C24A C25A C26A C27A 2.4(13) . . . . ?
C25A C26A C27A N28A 0.0(12) . . . . ?
N21A N28A C27A C26A 178.6(6) . . . . ?
C29A N28A C27A C26A -1.0(11) . . . . ?
N1A Zn1 N1B C6B 56.0(10) . . . . ?
N22A Zn1 N1B C6B -99.9(5) . . . . ?
N12B Zn1 N1B C6B 177.2(5) . . . . ?
N22B Zn1 N1B C6B -9.1(5) . . . . ?
N12A Zn1 N1B C6B 79.9(5) . . . . ?
N1A Zn1 N1B C2B -118.4(8) . . . . ?
N22A Zn1 N1B C2B 85.7(5) . . . . ?
N12B Zn1 N1B C2B 2.8(4) . . . . ?
N22B Zn1 N1B C2B 176.5(5) . . . . ?
N12A Zn1 N1B C2B -94.5(5) . . . . ?
C6B N1B C2B C13B -179.8(6) . . . . ?
Zn1 N1B C2B C13B -5.7(7) . . . . ?
C6B N1B C2B C3B 0.0(9) . . . . ?
Zn1 N1B C2B C3B 174.1(5) . . . . ?
N1B C2B C3B C4B -0.7(9) . . . . ?
C13B C2B C3B C4B 179.1(7) . . . . ?
C2B C3B C4B C5B 1.0(10) . . . . ?
C3B C4B C5B C6B -0.6(10) . . . . ?
C2B N1B C6B C23B -179.6(5) . . . . ?
Zn1 N1B C6B C23B 6.2(7) . . . . ?
C2B N1B C6B C5B 0.5(9) . . . . ?
Zn1 N1B C6B C5B -173.6(4) . . . . ?
C4B C5B C6B N1B -0.2(10) . . . . ?
C4B C5B C6B C23B 179.9(6) . . . . ?
C19B N18B N11B N12B 2.1(7) . . . . ?
C17B N18B N11B N12B -177.7(6) . . . . ?
N18B N11B N12B C13B -1.9(6) . . . . ?
N18B N11B N12B Zn1 -174.5(4) . . . . ?
N1B Zn1 N12B N11B 173.2(6) . . . . ?
N1A Zn1 N12B N11B -21.6(6) . . . . ?
N22A Zn1 N12B N11B 52.6(6) . . . . ?
N22B Zn1 N12B N11B 161.6(5) . . . . ?
N12A Zn1 N12B N11B -96.9(6) . . . . ?
N1B Zn1 N12B C13B 0.6(4) . . . . ?
N1A Zn1 N12B C13B 165.8(4) . . . . ?
N22A Zn1 N12B C13B -120.0(5) . . . . ?
N22B Zn1 N12B C13B -11.0(7) . . . . ?
N12A Zn1 N12B C13B 90.5(5) . . . . ?
N11B N12B C13B C19B 1.0(7) . . . . ?
Zn1 N12B C13B C19B 175.2(4) . . . . ?
N11B N12B C13B C2B -177.9(6) . . . . ?
Zn1 N12B C13B C2B -3.7(7) . . . . ?
N1B C2B C13B N12B 6.2(9) . . . . ?
C3B C2B C13B N12B -173.6(6) . . . . ?
N1B C2B C13B C19B -172.4(7) . . . . ?
C3B C2B C13B C19B 7.8(12) . . . . ?
N11B N18B C19B C13B -1.5(7) . . . . ?
C17B N18B C19B C13B 178.3(6) . . . . ?
N11B N18B C19B C14B -179.8(6) . . . . ?
C17B N18B C19B C14B 0.0(10) . . . . ?
N12B C13B C19B N18B 0.3(7) . . . . ?
C2B C13B C19B N18B 179.0(7) . . . . ?
N12B C13B C19B C14B 178.1(8) . . . . ?
C2B C13B C19B C14B -3.2(15) . . . . ?
N18B C19B C14B C15B 2.0(10) . . . . ?
C13B C19B C14B C15B -175.5(7) . . . . ?
C19B C14B C15B C16B -1.5(11) . . . . ?
C14B C15B C16B C17B -1.1(12) . . . . ?
C15B C16B C17B N18B 2.9(12) . . . . ?
C19B N18B C17B C16B -2.4(11) . . . . ?
N11B N18B C17B C16B 177.4(6) . . . . ?
C29B N28B N21B N22B 0.9(6) . . . . ?
C27B N28B N21B N22B -178.4(6) . . . . ?
N28B N21B N22B C23B -1.3(6) . . . . ?
N28B N21B N22B Zn1 -172.5(4) . . . . ?
N1B Zn1 N22B N21B -178.4(6) . . . . ?
N1A Zn1 N22B N21B 16.3(6) . . . . ?
N22A Zn1 N22B N21B -59.6(6) . . . . ?
N12B Zn1 N22B N21B -166.7(5) . . . . ?
N12A Zn1 N22B N21B 89.6(6) . . . . ?
N1B Zn1 N22B C23B 10.4(4) . . . . ?
N1A Zn1 N22B C23B -154.9(4) . . . . ?
N22A Zn1 N22B C23B 129.1(4) . . . . ?
N12B Zn1 N22B C23B 22.0(7) . . . . ?
N12A Zn1 N22B C23B -81.7(5) . . . . ?
N21B N22B C23B C6B 175.6(5) . . . . ?
Zn1 N22B C23B C6B -11.3(7) . . . . ?
N21B N22B C23B C29B 1.3(7) . . . . ?
Zn1 N22B C23B C29B 174.3(4) . . . . ?
N1B C6B C23B N22B 3.9(9) . . . . ?
C5B C6B C23B N22B -176.3(6) . . . . ?
N1B C6B C23B C29B 176.1(7) . . . . ?
C5B C6B C23B C29B -4.0(12) . . . . ?
N21B N28B C29B C23B -0.1(7) . . . . ?
C27B N28B C29B C23B 179.1(6) . . . . ?
N21B N28B C29B C24B -178.4(5) . . . . ?
C27B N28B C29B C24B 0.8(10) . . . . ?
N22B C23B C29B N28B -0.6(7) . . . . ?
C6B C23B C29B N28B -173.6(7) . . . . ?
N22B C23B C29B C24B 177.2(7) . . . . ?
C6B C23B C29B C24B 4.2(14) . . . . ?
N28B C29B C24B C25B 0.5(9) . . . . ?
C23B C29B C24B C25B -177.0(7) . . . . ?
C29B C24B C25B C26B 0.2(10) . . . . ?
C24B C25B C26B C27B -2.3(11) . . . . ?
C25B C26B C27B N28B 3.5(11) . . . . ?
C29B N28B C27B C26B -2.9(10) . . . . ?
N21B N28B C27B C26B 176.2(6) . . . . ?
N1D Zn2 N1C C6C -46.8(10) . . . . ?
N12C Zn2 N1C C6C -176.8(5) . . . . ?
N12D Zn2 N1C C6C 99.0(5) . . . . ?
N22D Zn2 N1C C6C -81.7(5) . . . . ?
N22C Zn2 N1C C6C 8.8(4) . . . . ?
N1D Zn2 N1C C2C 121.6(8) . . . . ?
N12C Zn2 N1C C2C -8.4(4) . . . . ?
N12D Zn2 N1C C2C -92.6(4) . . . . ?
N22D Zn2 N1C C2C 86.7(4) . . . . ?
N22C Zn2 N1C C2C 177.2(5) . . . . ?
C6C N1C C2C C3C -2.3(8) . . . . ?
Zn2 N1C C2C C3C -170.7(4) . . . . ?
C6C N1C C2C C13C 179.5(5) . . . . ?
Zn2 N1C C2C C13C 11.1(6) . . . . ?
N1C C2C C3C C4C 1.7(8) . . . . ?
C13C C2C C3C C4C 179.6(6) . . . . ?
C2C C3C C4C C5C 0.1(9) . . . . ?
C3C C4C C5C C6C -1.3(10) . . . . ?
C2C N1C C6C C5C 1.0(9) . . . . ?
Zn2 N1C C6C C5C 169.3(5) . . . . ?
C2C N1C C6C C23C -177.5(5) . . . . ?
Zn2 N1C C6C C23C -9.3(7) . . . . ?
C4C C5C C6C N1C 0.7(9) . . . . ?
C4C C5C C6C C23C 179.1(6) . . . . ?
C17C N18C N11C N12C 178.7(6) . . . . ?
C19C N18C N11C N12C 1.4(6) . . . . ?
N18C N11C N12C C13C -0.8(6) . . . . ?
N18C N11C N12C Zn2 176.1(4) . . . . ?
N1D Zn2 N12C N11C 19.6(6) . . . . ?
N1C Zn2 N12C N11C -173.0(6) . . . . ?
N12D Zn2 N12C N11C -55.0(6) . . . . ?
N22D Zn2 N12C N11C 95.7(5) . . . . ?
N22C Zn2 N12C N11C -162.4(5) . . . . ?
N1D Zn2 N12C C13C -163.7(4) . . . . ?
N1C Zn2 N12C C13C 3.7(4) . . . . ?
N12D Zn2 N12C C13C 121.7(5) . . . . ?
N22D Zn2 N12C C13C -87.5(4) . . . . ?
N22C Zn2 N12C C13C 14.3(7) . . . . ?
N11C N12C C13C C19C -0.1(8) . . . . ?
Zn2 N12C C13C C19C -177.5(4) . . . . ?
N11C N12C C13C C2C 178.3(5) . . . . ?
Zn2 N12C C13C C2C 0.9(7) . . . . ?
N1C C2C C13C N12C -7.7(8) . . . . ?
C3C C2C C13C N12C 174.2(6) . . . . ?
N1C C2C C13C C19C 170.3(7) . . . . ?
C3C C2C C13C C19C -7.8(11) . . . . ?
N12C C13C C19C N18C 0.9(7) . . . . ?
C2C C13C C19C N18C -177.2(6) . . . . ?
N12C C13C C19C C14C -179.2(8) . . . . ?
C2C C13C C19C C14C 2.7(15) . . . . ?
C17C N18C C19C C13C -178.6(6) . . . . ?
N11C N18C C19C C13C -1.4(7) . . . . ?
C17C N18C C19C C14C 1.5(10) . . . . ?
N11C N18C C19C C14C 178.7(5) . . . . ?
C13C C19C C14C C15C -178.9(8) . . . . ?
N18C C19C C14C C15C 1.0(10) . . . . ?
C19C C14C C15C C16C -1.4(11) . . . . ?
C14C C15C C16C C17C -0.5(12) . . . . ?
N11C N18C C17C C16C 179.8(6) . . . . ?
C19C N18C C17C C16C -3.3(10) . . . . ?
C15C C16C C17C N18C 2.8(11) . . . . ?
C29C N28C N21C N22C 0.6(6) . . . . ?
C27C N28C N21C N22C 179.6(5) . . . . ?
N28C N21C N22C C23C -1.1(6) . . . . ?
N28C N21C N22C Zn2 176.1(4) . . . . ?
N1D Zn2 N22C N21C -16.1(5) . . . . ?
N12C Zn2 N22C N21C 165.8(5) . . . . ?
N1C Zn2 N22C N21C 176.4(6) . . . . ?
N12D Zn2 N22C N21C 59.8(5) . . . . ?
N22D Zn2 N22C N21C -91.2(5) . . . . ?
N1D Zn2 N22C C23C 161.1(4) . . . . ?
N12C Zn2 N22C C23C -17.0(6) . . . . ?
N1C Zn2 N22C C23C -6.4(4) . . . . ?
N12D Zn2 N22C C23C -123.1(4) . . . . ?
N22D Zn2 N22C C23C 86.0(4) . . . . ?
N21C N22C C23C C29C 1.2(7) . . . . ?
Zn2 N22C C23C C29C -176.6(4) . . . . ?
N21C N22C C23C C6C -178.2(5) . . . . ?
Zn2 N22C C23C C6C 4.0(7) . . . . ?
N1C C6C C23C N22C 3.1(8) . . . . ?
C5C C6C C23C N22C -175.4(6) . . . . ?
N1C C6C C23C C29C -176.1(6) . . . . ?
C5C C6C C23C C29C 5.4(12) . . . . ?
N21C N28C C29C C23C 0.0(6) . . . . ?
C27C N28C C29C C23C -178.9(5) . . . . ?
N21C N28C C29C C24C 179.2(5) . . . . ?
C27C N28C C29C C24C 0.2(9) . . . . ?
N22C C23C C29C N28C -0.7(6) . . . . ?
C6C C23C C29C N28C 178.6(7) . . . . ?
N22C C23C C29C C24C -179.5(7) . . . . ?
C6C C23C C29C C24C -0.3(13) . . . . ?
N28C C29C C24C C25C -1.8(9) . . . . ?
C23C C29C C24C C25C 176.9(7) . . . . ?
C29C C24C C25C C26C 2.9(11) . . . . ?
C24C C25C C26C C27C -2.4(11) . . . . ?
C25C C26C C27C N28C 0.7(10) . . . . ?
N21C N28C C27C C26C -178.5(5) . . . . ?
C29C N28C C27C C26C 0.3(9) . . . . ?
N12C Zn2 N1D C2D -86.6(5) . . . . ?
N1C Zn2 N1D C2D 147.6(7) . . . . ?
N12D Zn2 N1D C2D -1.4(4) . . . . ?
N22D Zn2 N1D C2D -176.1(5) . . . . ?
N22C Zn2 N1D C2D 94.4(4) . . . . ?
N12C Zn2 N1D C6D 96.8(4) . . . . ?
N1C Zn2 N1D C6D -28.9(10) . . . . ?
N12D Zn2 N1D C6D -177.9(5) . . . . ?
N22D Zn2 N1D C6D 7.3(4) . . . . ?
N22C Zn2 N1D C6D -82.1(4) . . . . ?
C6D N1D C2D C3D 1.0(8) . . . . ?
Zn2 N1D C2D C3D -175.6(4) . . . . ?
C6D N1D C2D C13D 179.2(5) . . . . ?
Zn2 N1D C2D C13D 2.7(6) . . . . ?
N1D C2D C3D C4D -0.5(9) . . . . ?
C13D C2D C3D C4D -178.5(6) . . . . ?
C2D C3D C4D C5D -1.6(10) . . . . ?
C3D C4D C5D C6D 3.1(10) . . . . ?
C2D N1D C6D C5D 0.7(9) . . . . ?
Zn2 N1D C6D C5D 177.2(5) . . . . ?
C2D N1D C6D C23D 177.3(5) . . . . ?
Zn2 N1D C6D C23D -6.1(7) . . . . ?
C4D C5D C6D N1D -2.6(9) . . . . ?
C4D C5D C6D C23D -178.9(6) . . . . ?
C17D N18D N11D N12D 176.3(6) . . . . ?
C19D N18D N11D N12D -0.9(6) . . . . ?
N18D N11D N12D C13D 1.2(7) . . . . ?
N18D N11D N12D Zn2 174.7(4) . . . . ?
N1D Zn2 N12D N11D -173.8(6) . . . . ?
N12C Zn2 N12D N11D -59.2(6) . . . . ?
N1C Zn2 N12D N11D 15.0(6) . . . . ?
N22D Zn2 N12D N11D -163.6(5) . . . . ?
N22C Zn2 N12D N11D 91.3(6) . . . . ?
N1D Zn2 N12D C13D -0.4(4) . . . . ?
N12C Zn2 N12D C13D 114.2(5) . . . . ?
N1C Zn2 N12D C13D -171.7(4) . . . . ?
N22D Zn2 N12D C13D 9.8(7) . . . . ?
N22C Zn2 N12D C13D -95.4(5) . . . . ?
N11D N12D C13D C19D -1.0(7) . . . . ?
Zn2 N12D C13D C19D -175.8(4) . . . . ?
N11D N12D C13D C2D 176.8(5) . . . . ?
Zn2 N12D C13D C2D 2.0(7) . . . . ?
N1D C2D C13D N12D -3.0(8) . . . . ?
C3D C2D C13D N12D 175.1(6) . . . . ?
N1D C2D C13D C19D 174.0(7) . . . . ?
C3D C2D C13D C19D -7.8(12) . . . . ?
C17D N18D C19D C13D -176.9(6) . . . . ?
N11D N18D C19D C13D 0.3(6) . . . . ?
C17D N18D C19D C14D 1.7(9) . . . . ?
N11D N18D C19D C14D 178.9(5) . . . . ?
N12D C13D C19D N18D 0.4(7) . . . . ?
C2D C13D C19D N18D -176.9(7) . . . . ?
N12D C13D C19D C14D -177.8(8) . . . . ?
C2D C13D C19D C14D 5.0(14) . . . . ?
N18D C19D C14D C15D 0.6(9) . . . . ?
C13D C19D C14D C15D 178.6(8) . . . . ?
C19D C14D C15D C16D -1.8(10) . . . . ?
C14D C15D C16D C17D 0.8(11) . . . . ?
C19D N18D C17D C16D -2.7(10) . . . . ?
N11D N18D C17D C16D -179.5(6) . . . . ?
C15D C16D C17D N18D 1.3(10) . . . . ?
C27D N28D N21D N22D 178.7(6) . . . . ?
C29D N28D N21D N22D -0.1(6) . . . . ?
N28D N21D N22D C23D 0.8(7) . . . . ?
N28D N21D N22D Zn2 173.2(4) . . . . ?
N1D Zn2 N22D N21D -179.3(6) . . . . ?
N12C Zn2 N22D N21D 67.1(6) . . . . ?
N1C Zn2 N22D N21D -8.2(6) . . . . ?
N12D Zn2 N22D N21D 170.5(5) . . . . ?
N22C Zn2 N22D N21D -82.8(6) . . . . ?
N1D Zn2 N22D C23D -7.3(4) . . . . ?
N12C Zn2 N22D C23D -120.9(5) . . . . ?
N1C Zn2 N22D C23D 163.8(5) . . . . ?
N12D Zn2 N22D C23D -17.5(7) . . . . ?
N22C Zn2 N22D C23D 89.2(5) . . . . ?
N21D N22D C23D C29D -1.3(7) . . . . ?
Zn2 N22D C23D C29D -175.3(4) . . . . ?
N21D N22D C23D C6D -179.4(5) . . . . ?
Zn2 N22D C23D C6D 6.7(7) . . . . ?
N1D C6D C23D C29D -178.0(7) . . . . ?
C5D C6D C23D C29D -1.5(12) . . . . ?
N1D C6D C23D N22D -0.7(8) . . . . ?
C5D C6D C23D N22D 175.8(6) . . . . ?
N22D C23D C29D N28D 1.2(7) . . . . ?
C6D C23D C29D N28D 178.6(7) . . . . ?
N22D C23D C29D C24D 176.2(7) . . . . ?
C6D C23D C29D C24D -6.4(14) . . . . ?
N21D N28D C29D C23D -0.7(7) . . . . ?
C27D N28D C29D C23D -179.5(6) . . . . ?
N21D N28D C29D C24D -177.0(5) . . . . ?
C27D N28D C29D C24D 4.2(9) . . . . ?
C23D C29D C24D C25D -178.4(8) . . . . ?
N28D C29D C24D C25D -3.8(9) . . . . ?
C29D C24D C25D C26D 2.2(10) . . . . ?
C24D C25D C26D C27D -0.7(12) . . . . ?
C25D C26D C27D N28D 0.8(11) . . . . ?
N21D N28D C27D C26D 178.7(6) . . . . ?
C29D N28D C27D C26D -2.7(10) . . . . ?
C31' N30 C31 C32 -143(24) . . . . ?
C31 N30 C31' C32' -9(5) . . . . ?
