#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:51:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180359 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/28/7202854.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_7202854
loop_
_publ_author_name
'Song, Hui-Hua'
'Ma, Bao-Qing'
_publ_section_title
;
 A well-resolved discrete dodecameric water cluster in a metal--organic
 complex
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              625
_journal_paper_doi               10.1039/b703185h
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C35 H42 Cl2 N7 O16 Zn'
_chemical_formula_weight         953.03
_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                108.102(2)
_cell_angle_beta                 104.842(2)
_cell_angle_gamma                91.297(2)
_cell_formula_units_Z            4
_cell_length_a                   11.5080(14)
_cell_length_b                   19.262(2)
_cell_length_c                   20.466(2)
_cell_measurement_temperature    153(2)
_cell_volume                     4142.3(8)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'SMART CCD 1000'
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38416
_diffrn_reflns_theta_full        28.80
_diffrn_reflns_theta_max         28.80
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   'Face index'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1239
_refine_ls_number_reflns         19257
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0655P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                10411
_reflns_number_total             19257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703185h.txt
_cod_data_source_block           abs
_cod_original_cell_volume        4142.5(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202854
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 -0.60686(3) -0.31391(2) -0.20509(2) 0.01784(10) Uani 1 1 d . . .
Zn2 Zn -1.38492(3) 0.81276(2) -0.79561(2) 0.01844(10) Uani 1 1 d . . .
Cl1 Cl -0.94218(10) 0.53472(6) -0.88496(6) 0.0396(3) Uani 1 1 d . . .
Cl2 Cl -1.05244(8) -0.04104(5) -0.11590(5) 0.0300(2) Uani 1 1 d . . .
Cl3 Cl 0.57742(8) 0.48458(5) 0.62285(5) 0.0280(2) Uani 1 1 d . . .
Cl4 Cl 0.95953(8) 0.01942(5) 0.38076(5) 0.0254(2) Uani 1 1 d . . .
O1W O -0.6492(2) -0.41976(13) -0.28368(12) 0.0204(5) Uani 1 1 d D . .
O1 O -2.4166(2) 0.68399(15) -1.00192(13) 0.0307(6) Uani 1 1 d . . .
O2W O -0.5803(2) -0.36476(14) -0.12691(13) 0.0237(6) Uani 1 1 d D . .
O2 O -1.5987(2) 0.81463(14) -0.99830(13) 0.0297(6) Uani 1 1 d . . .
O3W O -0.5731(2) -0.21178(13) -0.12827(13) 0.0235(6) Uani 1 1 d D . .
O3 O -0.9559(10) 0.4612(5) -0.9204(6) 0.070(3) Uani 0.50 1 d P . .
O4W O -1.4205(2) 0.85940(14) -0.87724(14) 0.0274(6) Uani 1 1 d D . .
O4 O -0.8835(5) 0.5737(3) -0.9226(3) 0.0305(14) Uani 0.50 1 d P . .
O5W O -1.3496(2) 0.91926(13) -0.71783(13) 0.0208(5) Uani 1 1 d D . .
O5 O -1.0651(5) 0.5596(4) -0.8938(4) 0.0301(17) Uani 0.50 1 d P . .
O6W O -1.4189(2) 0.70809(13) -0.86895(13) 0.0235(6) Uani 1 1 d D . .
O6 O -0.8761(3) 0.5530(2) -0.81092(17) 0.0790(13) Uani 1 1 d . . .
O7W O -1.2847(3) 0.4564(3) -0.99334(19) 0.0953(16) Uani 1 1 d D . .
O7 O -1.0451(5) -0.0847(2) -0.0730(2) 0.1079(18) Uani 1 1 d . . .
O8 O -1.1598(3) -0.00407(19) -0.1155(2) 0.0821(13) Uani 1 1 d . . .
O8W O -0.7109(3) 0.0522(2) 0.01048(18) 0.0710(12) Uani 1 1 d D . .
O9 O -0.9532(3) 0.01438(19) -0.09122(18) 0.0620(10) Uani 1 1 d D . .
O9W O -1.6276(3) 0.59504(17) -0.76624(17) 0.0435(8) Uani 1 1 d D . .
O10 O -1.0612(2) -0.08728(15) -0.18834(14) 0.0370(7) Uani 1 1 d . . .
O10W O -0.8463(2) -0.08864(15) -0.22975(15) 0.0334(6) Uani 1 1 d D . .
O11W O -1.3442(2) 0.50156(15) -0.86972(16) 0.0344(7) Uani 1 1 d D . .
O11 O 0.5621(3) 0.55776(15) 0.62412(18) 0.0557(9) Uani 1 1 d . . .
O12 O 0.6984(2) 0.47960(17) 0.66132(15) 0.0469(8) Uani 1 1 d . . .
O12W O -0.6621(3) 0.00651(14) -0.12100(16) 0.0338(7) Uani 1 1 d D . .
O13 O 0.4940(2) 0.46367(17) 0.65774(17) 0.0486(8) Uani 1 1 d . . .
O13W O -1.4621(3) 0.41974(15) -1.12078(16) 0.0369(7) Uani 1 1 d D . .
O14 O 0.5510(3) 0.43609(16) 0.55074(15) 0.0458(8) Uani 1 1 d . . .
O14W O -0.4797(2) -0.08244(14) -0.12675(15) 0.0293(6) Uani 1 1 d D . .
O15 O 0.9476(3) -0.05637(15) 0.37429(16) 0.0465(8) Uani 1 1 d . . .
O16 O 1.0389(2) 0.03266(16) 0.34137(14) 0.0396(7) Uani 1 1 d . . .
O17 O 1.0030(2) 0.06377(15) 0.45418(14) 0.0368(7) Uani 1 1 d . . .
O18 O 0.8402(2) 0.03837(15) 0.35036(15) 0.0391(7) Uani 1 1 d . . .
N1 N -0.4142(2) -0.31433(16) -0.19823(15) 0.0207(6) Uani 1 1 d . . .
N2 N 0.2006(2) -0.31688(15) -0.20481(15) 0.0176(6) Uani 1 1 d . . .
N3 N -0.6379(2) -0.27163(15) -0.29714(15) 0.0192(6) Uani 1 1 d . . .
N4 N -0.8064(3) -0.21710(19) -0.63741(18) 0.0351(8) Uani 1 1 d . . .
N5 N -1.3374(2) 0.77322(15) -0.70161(15) 0.0207(6) Uani 1 1 d . . .
N6 N -1.1746(3) 0.71890(19) -0.36085(18) 0.0366(8) Uani 1 1 d . . .
N7 N -1.5778(2) 0.81541(15) -0.79737(15) 0.0200(6) Uani 1 1 d . . .
N8 N -2.1976(2) 0.81425(15) -0.80086(14) 0.0191(6) Uani 1 1 d . . .
N9 N -0.4502(3) 0.90937(16) 0.74155(16) 0.0277(7) Uani 1 1 d . . .
N10 N -0.3971(3) 0.92585(17) 0.40890(17) 0.0295(7) Uani 1 1 d . . .
N11 N -0.8129(3) 0.57598(17) -0.40859(17) 0.0295(7) Uani 1 1 d . . .
N12 N -1.1889(3) 0.59081(17) -0.73784(16) 0.0293(7) Uani 1 1 d . . .
N13 N -2.3037(3) 0.70199(17) -1.00092(15) 0.0246(7) Uani 1 1 d . . .
N14 N -1.7093(3) 0.79706(17) -0.99658(15) 0.0241(7) Uani 1 1 d . . .
C1 C -0.3515(3) -0.2577(2) -0.20352(19) 0.0223(8) Uani 1 1 d . . .
H1A H -0.3917 -0.2159 -0.2070 0.027 Uiso 1 1 calc R . .
C2 C -0.2318(3) -0.2568(2) -0.20425(19) 0.0225(8) Uani 1 1 d . . .
H2B H -0.1922 -0.2156 -0.2091 0.027 Uiso 1 1 calc R . .
C3 C -0.1692(3) -0.31678(18) -0.19779(17) 0.0170(7) Uani 1 1 d . . .
C4 C -0.2330(3) -0.37490(19) -0.18988(19) 0.0227(8) Uani 1 1 d . . .
H4B H -0.1940 -0.4163 -0.1839 0.027 Uiso 1 1 calc R . .
C5 C -0.3533(3) -0.37173(19) -0.19083(18) 0.0216(8) Uani 1 1 d . . .
H5A H -0.3953 -0.4121 -0.1860 0.026 Uiso 1 1 calc R . .
C6 C -0.0415(3) -0.31785(19) -0.19923(17) 0.0179(7) Uani 1 1 d . . .
C7 C 0.0338(3) -0.25214(19) -0.17847(18) 0.0215(8) Uani 1 1 d . . .
H7A H 0.0036 -0.2063 -0.1622 0.026 Uiso 1 1 calc R . .
C8 C 0.1514(3) -0.25413(19) -0.18175(18) 0.0203(8) Uani 1 1 d . . .
H8A H 0.2008 -0.2088 -0.1670 0.024 Uiso 1 1 calc R . .
C9 C 0.1289(3) -0.37984(19) -0.22355(18) 0.0215(8) Uani 1 1 d . . .
H9A H 0.1615 -0.4249 -0.2393 0.026 Uiso 1 1 calc R . .
C10 C 0.0097(3) -0.38248(19) -0.22105(19) 0.0229(8) Uani 1 1 d . . .
H10A H -0.0369 -0.4285 -0.2343 0.027 Uiso 1 1 calc R . .
C11 C -0.5772(3) -0.29627(19) -0.34654(19) 0.0247(8) Uani 1 1 d . . .
H11A H -0.5089 -0.3215 -0.3350 0.030 Uiso 1 1 calc R . .
C12 C -0.6079(3) -0.28716(19) -0.41258(19) 0.0238(8) Uani 1 1 d . . .
H12A H -0.5611 -0.3058 -0.4450 0.029 Uiso 1 1 calc R . .
C13 C -0.7076(3) -0.25059(18) -0.43214(19) 0.0199(8) Uani 1 1 d . . .
C14 C -0.7697(3) -0.22421(19) -0.38079(19) 0.0246(8) Uani 1 1 d . . .
H14A H -0.8383 -0.1987 -0.3909 0.030 Uiso 1 1 calc R . .
C15 C -0.7322(3) -0.23491(19) -0.31552(19) 0.0224(8) Uani 1 1 d . . .
H15A H -0.7756 -0.2152 -0.2814 0.027 Uiso 1 1 calc R . .
C16 C -0.7436(3) -0.24012(19) -0.50332(19) 0.0213(8) Uani 1 1 d . . .
C17 C -0.7067(3) -0.2835(2) -0.5607(2) 0.0275(9) Uani 1 1 d . . .
H17A H -0.6591 -0.3221 -0.5555 0.033 Uiso 1 1 calc R . .
C18 C -0.7392(3) -0.2707(2) -0.6257(2) 0.0336(9) Uani 1 1 d . . .
H18A H -0.7126 -0.3014 -0.6641 0.040 Uiso 1 1 calc R . .
C19 C -0.8430(3) -0.1762(2) -0.5820(2) 0.0340(10) Uani 1 1 d . . .
H19A H -0.8911 -0.1382 -0.5886 0.041 Uiso 1 1 calc R . .
C20 C -0.8157(3) -0.1856(2) -0.5160(2) 0.0288(9) Uani 1 1 d . . .
H20A H -0.8458 -0.1551 -0.4791 0.035 Uiso 1 1 calc R . .
C21 C -1.2278(3) 0.79784(19) -0.65434(19) 0.0242(8) Uani 1 1 d . . .
H21A H -1.1705 0.8235 -0.6671 0.029 Uiso 1 1 calc R . .
C22 C -1.1940(3) 0.78790(19) -0.58842(19) 0.0238(8) Uani 1 1 d . . .
H22A H -1.1147 0.8055 -0.5577 0.029 Uiso 1 1 calc R . .
C23 C -1.2766(3) 0.75182(18) -0.56675(19) 0.0214(8) Uani 1 1 d . . .
C24 C -1.3896(3) 0.72620(19) -0.6161(2) 0.0241(8) Uani 1 1 d . . .
H24A H -1.4493 0.7008 -0.6047 0.029 Uiso 1 1 calc R . .
C25 C -1.4152(3) 0.73743(19) -0.6811(2) 0.0242(8) Uani 1 1 d . . .
H25A H -1.4929 0.7187 -0.7136 0.029 Uiso 1 1 calc R . .
C26 C -1.2431(3) 0.74127(19) -0.49565(19) 0.0227(8) Uani 1 1 d . . .
C27 C -1.1491(3) 0.7855(2) -0.4393(2) 0.0291(9) Uani 1 1 d . . .
H27A H -1.1057 0.8246 -0.4452 0.035 Uiso 1 1 calc R . .
C28 C -1.1189(4) 0.7723(2) -0.3744(2) 0.0362(10) Uani 1 1 d . . .
H28A H -1.0540 0.8034 -0.3371 0.043 Uiso 1 1 calc R . .
C29 C -1.2661(4) 0.6772(2) -0.4155(2) 0.0358(10) Uani 1 1 d . . .
H29A H -1.3085 0.6389 -0.4077 0.043 Uiso 1 1 calc R . .
C30 C -1.3032(3) 0.6856(2) -0.4819(2) 0.0276(9) Uani 1 1 d . . .
H30A H -1.3688 0.6539 -0.5180 0.033 Uiso 1 1 calc R . .
C31 C -1.6259(3) 0.87866(19) -0.77567(19) 0.0240(8) Uani 1 1 d . . .
H31A H -1.5747 0.9235 -0.7598 0.029 Uiso 1 1 calc R . .
C32 C -1.7456(3) 0.88203(19) -0.7752(2) 0.0248(8) Uani 1 1 d . . .
H32A H -1.7748 0.9283 -0.7593 0.030 Uiso 1 1 calc R . .
C33 C -1.8234(3) 0.81706(18) -0.79831(18) 0.0183(7) Uani 1 1 d . . .
C34 C -1.7737(3) 0.75192(19) -0.8223(2) 0.0244(8) Uani 1 1 d . . .
H34A H -1.8226 0.7061 -0.8393 0.029 Uiso 1 1 calc R . .
C35 C -1.6535(3) 0.7540(2) -0.82139(19) 0.0248(8) Uani 1 1 d . . .
H35A H -1.6227 0.7087 -0.8390 0.030 Uiso 1 1 calc R . .
C36 C -1.9518(3) 0.81707(18) -0.79905(17) 0.0171(7) Uani 1 1 d . . .
C37 C -2.0158(3) 0.75583(19) -0.79593(19) 0.0223(8) Uani 1 1 d . . .
H37A H -1.9761 0.7137 -0.7930 0.027 Uiso 1 1 calc R . .
C38 C -2.1356(3) 0.75665(19) -0.79711(19) 0.0225(8) Uani 1 1 d . . .
H38A H -2.1767 0.7143 -0.7952 0.027 Uiso 1 1 calc R . .
C39 C -2.1372(3) 0.87242(19) -0.80489(19) 0.0228(8) Uani 1 1 d . . .
H39A H -2.1796 0.9135 -0.8083 0.027 Uiso 1 1 calc R . .
C40 C -2.0167(3) 0.87605(19) -0.80436(19) 0.0223(8) Uani 1 1 d . . .
H40A H -1.9785 0.9186 -0.8076 0.027 Uiso 1 1 calc R . .
C41 C -0.5458(3) 0.91821(19) 0.6931(2) 0.0252(8) Uani 1 1 d . . .
H41A H -0.6211 0.9223 0.7043 0.030 Uiso 1 1 calc R . .
C42 C -0.5409(3) 0.92169(19) 0.62735(19) 0.0229(8) Uani 1 1 d . . .
H42A H -0.6118 0.9270 0.5940 0.028 Uiso 1 1 calc R . .
C43 C -0.4300(3) 0.91735(19) 0.61041(19) 0.0208(8) Uani 1 1 d . . .
C44 C -0.3311(3) 0.9089(2) 0.6613(2) 0.0294(9) Uani 1 1 d . . .
H44A H -0.2542 0.9057 0.6522 0.035 Uiso 1 1 calc R . .
C45 C -0.3444(3) 0.9052(2) 0.7252(2) 0.0323(9) Uani 1 1 d . . .
H45A H -0.2751 0.8994 0.7593 0.039 Uiso 1 1 calc R . .
C46 C -0.4200(3) 0.92098(19) 0.54071(19) 0.0225(8) Uani 1 1 d . . .
C47 C -0.5156(3) 0.89601(19) 0.47901(19) 0.0255(8) Uani 1 1 d . . .
H47A H -0.5909 0.8765 0.4807 0.031 Uiso 1 1 calc R . .
C48 C -0.5014(3) 0.8996(2) 0.4154(2) 0.0279(9) Uani 1 1 d . . .
H48A H -0.5685 0.8826 0.3740 0.033 Uiso 1 1 calc R . .
C49 C -0.3046(3) 0.9498(2) 0.4686(2) 0.0308(9) Uani 1 1 d . . .
H49A H -0.2300 0.9682 0.4651 0.037 Uiso 1 1 calc R . .
C50 C -0.3117(3) 0.9491(2) 0.5339(2) 0.0286(9) Uani 1 1 d . . .
H50A H -0.2437 0.9675 0.5746 0.034 Uiso 1 1 calc R . .
C51 C -0.7806(3) 0.5526(2) -0.4694(2) 0.0323(9) Uani 1 1 d . . .
H51A H -0.7049 0.5334 -0.4676 0.039 Uiso 1 1 calc R . .
C52 C -0.8498(3) 0.5545(2) -0.5344(2) 0.0289(9) Uani 1 1 d . . .
H52A H -0.8220 0.5369 -0.5759 0.035 Uiso 1 1 calc R . .
C53 C -0.9613(3) 0.58275(19) -0.53874(19) 0.0241(8) Uani 1 1 d . . .
C54 C -0.9949(3) 0.60750(19) -0.4752(2) 0.0264(8) Uani 1 1 d . . .
H54A H -1.0697 0.6274 -0.4751 0.032 Uiso 1 1 calc R . .
C55 C -0.9201(3) 0.6032(2) -0.4128(2) 0.0300(9) Uani 1 1 d . . .
H55A H -0.9454 0.6204 -0.3704 0.036 Uiso 1 1 calc R . .
C56 C -1.0390(3) 0.58654(19) -0.60708(19) 0.0226(8) Uani 1 1 d . . .
C57 C -0.9914(3) 0.5931(2) -0.6606(2) 0.0295(9) Uani 1 1 d . . .
H57A H -0.9064 0.5957 -0.6541 0.035 Uiso 1 1 calc R . .
C58 C -1.0681(3) 0.5957(2) -0.7239(2) 0.0342(10) Uani 1 1 d . . .
H58A H -1.0332 0.6014 -0.7595 0.041 Uiso 1 1 calc R . .
C59 C -1.2341(3) 0.58516(19) -0.6858(2) 0.0272(9) Uani 1 1 d . . .
H59A H -1.3195 0.5821 -0.6941 0.033 Uiso 1 1 calc R . .
C60 C -1.1651(3) 0.58340(18) -0.62064(19) 0.0233(8) Uani 1 1 d . . .
H60A H -1.2026 0.5801 -0.5852 0.028 Uiso 1 1 calc R . .
C61 C -2.2181(3) 0.6570(2) -0.9889(2) 0.0319(9) Uani 1 1 d . . .
H61A H -2.2387 0.6126 -0.9815 0.038 Uiso 1 1 calc R . .
C62 C -2.1018(3) 0.6754(2) -0.9875(2) 0.0289(9) Uani 1 1 d . . .
H62A H -2.0425 0.6432 -0.9792 0.035 Uiso 1 1 calc R . .
C63 C -2.0684(3) 0.73980(19) -0.99785(18) 0.0221(8) Uani 1 1 d . . .
C64 C -2.1586(3) 0.7856(2) -1.0093(2) 0.0288(9) Uani 1 1 d . . .
H64A H -2.1395 0.8306 -1.0161 0.035 Uiso 1 1 calc R . .
C65 C -2.2755(3) 0.7654(2) -1.0106(2) 0.0297(9) Uani 1 1 d . . .
H65A H -2.3364 0.7967 -1.0185 0.036 Uiso 1 1 calc R . .
C66 C -1.9435(3) 0.75954(19) -0.99709(18) 0.0208(8) Uani 1 1 d . . .
C67 C -1.8672(3) 0.7055(2) -1.01563(19) 0.0269(9) Uani 1 1 d . . .
H67A H -1.8954 0.6550 -1.0288 0.032 Uiso 1 1 calc R . .
C68 C -1.7518(3) 0.7257(2) -1.0146(2) 0.0297(9) Uani 1 1 d . . .
H68A H -1.7004 0.6888 -1.0269 0.036 Uiso 1 1 calc R . .
C69 C -1.7798(3) 0.8502(2) -0.9776(2) 0.0297(9) Uani 1 1 d . . .
H69A H -1.7495 0.9003 -0.9645 0.036 Uiso 1 1 calc R . .
C70 C -1.8956(3) 0.8321(2) -0.9769(2) 0.0282(9) Uani 1 1 d . . .
H70A H -1.9438 0.8702 -0.9624 0.034 Uiso 1 1 calc R . .
O3' O -0.8541(10) 0.5146(9) -0.9223(5) 0.157(6) Uani 0.50 1 d P . .
O4' O -1.0008(17) 0.5884(5) -0.8881(7) 0.192(9) Uani 0.50 1 d P . .
O5' O -1.0113(11) 0.4672(5) -0.9000(6) 0.083(3) Uani 0.50 1 d P . .
H27 H -0.467(4) -0.091(3) -0.1708(12) 0.085(19) Uiso 1 1 d D . .
H5 H -0.590(4) -0.205(2) -0.0836(14) 0.063(15) Uiso 1 1 d D . .
H4 H -0.518(3) -0.3489(18) -0.0840(14) 0.043(12) Uiso 1 1 d D . .
H10 H -1.360(4) 0.918(2) -0.6729(15) 0.077(17) Uiso 1 1 d D . .
H3 H -0.608(3) -0.4133(11) -0.1350(17) 0.035(11) Uiso 1 1 d D . .
H11 H -1.407(4) 0.701(2) -0.9148(13) 0.055(14) Uiso 1 1 d D . .
H9 H -1.278(2) 0.9496(18) -0.7057(18) 0.038(12) Uiso 1 1 d D . .
H7 H -1.398(3) 0.9083(11) -0.8711(19) 0.039(12) Uiso 1 1 d D . .
H1 H -0.706(3) -0.425(2) -0.3284(14) 0.055(14) Uiso 1 1 d D . .
H2 H -0.582(3) -0.445(2) -0.296(2) 0.075(16) Uiso 1 1 d D . .
H20 H -0.858(3) -0.078(2) -0.2721(15) 0.052(14) Uiso 1 1 d D . .
H19 H -0.917(2) -0.085(2) -0.2161(18) 0.044(12) Uiso 1 1 d D . .
H24 H -0.730(3) -0.025(2) -0.157(2) 0.10(2) Uiso 1 1 d D . .
H17 H -1.7111(17) 0.581(2) -0.781(2) 0.046(13) Uiso 1 1 d D . .
H22 H -1.290(3) 0.534(2) -0.8292(15) 0.064(15) Uiso 1 1 d D . .
H12 H -1.454(3) 0.6635(14) -0.8700(19) 0.049(13) Uiso 1 1 d D . .
H6 H -0.549(4) -0.1659(14) -0.129(2) 0.052(14) Uiso 1 1 d D . .
H28 H -0.406(3) -0.074(3) -0.0903(16) 0.088(19) Uiso 1 1 d D . .
H25 H -1.528(3) 0.447(3) -1.128(3) 0.09(2) Uiso 1 1 d D . .
H23 H -0.600(3) -0.025(3) -0.118(3) 0.13(3) Uiso 1 1 d D . .
H26 H -1.421(3) 0.419(2) -1.1557(19) 0.065(15) Uiso 1 1 d D . .
H21 H -1.311(5) 0.489(4) -0.909(2) 0.18(4) Uiso 1 1 d D . .
H18 H -1.596(4) 0.576(3) -0.728(2) 0.13(3) Uiso 1 1 d D . .
H8 H -1.492(3) 0.843(2) -0.9146(19) 0.075(17) Uiso 1 1 d D . .
H15 H -0.685(5) 0.035(4) -0.033(2) 0.15(3) Uiso 1 1 d D . .
H14 H -1.350(4) 0.440(4) -1.036(2) 0.15(3) Uiso 1 1 d D . .
H16 H -0.798(2) 0.031(5) -0.010(3) 0.31(6) Uiso 1 1 d D . .
H13 H -1.220(5) 0.477(6) -1.005(4) 0.26(5) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Zn Zn 0.2839 1.4301 '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'
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
O3W Zn1 O2W 91.06(10) . . ?
O3W Zn1 O1W 177.52(9) . . ?
O2W Zn1 O1W 88.34(10) . . ?
O3W Zn1 N1 90.26(10) . . ?
O2W Zn1 N1 88.93(10) . . ?
O1W Zn1 N1 92.13(10) . . ?
O3W Zn1 N2 89.36(10) . 1_455 ?
O2W Zn1 N2 86.55(10) . 1_455 ?
O1W Zn1 N2 88.20(9) . 1_455 ?
N1 Zn1 N2 175.46(10) . 1_455 ?
O3W Zn1 N3 95.07(10) . . ?
O2W Zn1 N3 173.86(10) . . ?
O1W Zn1 N3 85.54(10) . . ?
N1 Zn1 N3 90.71(10) . . ?
N2 Zn1 N3 93.83(10) 1_455 . ?
O6W Zn2 O4W 91.42(10) . . ?
O6W Zn2 O5W 178.43(10) . . ?
O4W Zn2 O5W 90.14(10) . . ?
O6W Zn2 N8 88.42(10) . 1_655 ?
O4W Zn2 N8 87.07(10) . 1_655 ?
O5W Zn2 N8 91.84(10) . 1_655 ?
O6W Zn2 N7 91.74(10) . . ?
O4W Zn2 N7 88.21(10) . . ?
O5W Zn2 N7 88.13(10) . . ?
N8 Zn2 N7 175.28(10) 1_655 . ?
O6W Zn2 N5 93.67(10) . . ?
O4W Zn2 N5 174.57(10) . . ?
O5W Zn2 N5 84.77(10) . . ?
N8 Zn2 N5 91.19(10) 1_655 . ?
N7 Zn2 N5 93.51(10) . . ?
O4' Cl1 O3 137.1(8) . . ?
O4' Cl1 O3' 122.2(10) . . ?
O3 Cl1 O3' 68.3(6) . . ?
O4' Cl1 O5' 116.1(10) . . ?
O3 Cl1 O5' 35.2(4) . . ?
O3' Cl1 O5' 103.5(7) . . ?
O4' Cl1 O6 104.9(6) . . ?
O3 Cl1 O6 112.4(5) . . ?
O3' Cl1 O6 104.4(5) . . ?
O5' Cl1 O6 103.8(5) . . ?
O4' Cl1 O5 35.9(8) . . ?
O3 Cl1 O5 107.5(5) . . ?
O3' Cl1 O5 141.5(6) . . ?
O5' Cl1 O5 80.4(5) . . ?
O6 Cl1 O5 111.9(3) . . ?
O4' Cl1 O4 74.4(9) . . ?
O3 Cl1 O4 109.1(4) . . ?
O3' Cl1 O4 48.7(6) . . ?
O5' Cl1 O4 139.0(5) . . ?
O6 Cl1 O4 111.6(3) . . ?
O5 Cl1 O4 103.9(3) . . ?
O7 Cl2 O9 113.0(3) . . ?
O7 Cl2 O8 108.6(3) . . ?
O9 Cl2 O8 106.9(2) . . ?
O7 Cl2 O10 109.0(2) . . ?
O9 Cl2 O10 110.22(18) . . ?
O8 Cl2 O10 109.1(2) . . ?
O11 Cl3 O14 110.40(19) . . ?
O11 Cl3 O12 110.8(2) . . ?
O14 Cl3 O12 109.81(17) . . ?
O11 Cl3 O13 107.59(18) . . ?
O14 Cl3 O13 109.51(19) . . ?
O12 Cl3 O13 108.65(18) . . ?
O15 Cl4 O17 110.42(17) . . ?
O15 Cl4 O16 110.49(18) . . ?
O17 Cl4 O16 110.37(16) . . ?
O15 Cl4 O18 107.97(17) . . ?
O17 Cl4 O18 109.18(17) . . ?
O16 Cl4 O18 108.35(17) . . ?
O5' O3 Cl1 76.0(11) . . ?
O5' O3 O3' 133.4(14) . . ?
Cl1 O3 O3' 57.4(6) . . ?
O3' O4 Cl1 62.3(5) . . ?
O3' O4 O4' 108.1(7) . . ?
Cl1 O4 O4' 46.4(4) . . ?
O4' O5 Cl1 57.4(10) . . ?
C1 N1 C5 116.7(3) . . ?
C1 N1 Zn1 121.0(2) . . ?
C5 N1 Zn1 122.3(2) . . ?
C9 N2 C8 116.4(3) . . ?
C9 N2 Zn1 122.8(2) . 1_655 ?
C8 N2 Zn1 120.6(2) . 1_655 ?
C15 N3 C11 115.6(3) . . ?
C15 N3 Zn1 123.4(2) . . ?
C11 N3 Zn1 119.4(2) . . ?
C19 N4 C18 115.8(3) . . ?
C25 N5 C21 115.9(3) . . ?
C25 N5 Zn2 125.3(2) . . ?
C21 N5 Zn2 117.7(2) . . ?
C28 N6 C29 115.0(3) . . ?
C35 N7 C31 116.2(3) . . ?
C35 N7 Zn2 121.5(2) . . ?
C31 N7 Zn2 122.3(2) . . ?
C39 N8 C38 116.6(3) . . ?
C39 N8 Zn2 122.8(2) . 1_455 ?
C38 N8 Zn2 120.5(2) . 1_455 ?
C41 N9 C45 117.3(3) . . ?
C49 N10 C48 116.7(3) . . ?
C51 N11 C55 116.4(3) . . ?
C59 N12 C58 116.2(3) . . ?
O1 N13 C65 119.6(3) . . ?
O1 N13 C61 119.8(3) . . ?
C65 N13 C61 120.6(3) . . ?
O2 N14 C69 119.9(3) . . ?
O2 N14 C68 119.9(3) . . ?
C69 N14 C68 120.1(3) . . ?
N1 C1 C2 123.7(3) . . ?
C1 C2 C3 119.7(3) . . ?
C4 C3 C2 116.8(3) . . ?
C4 C3 C6 122.2(3) . . ?
C2 C3 C6 121.0(3) . . ?
C5 C4 C3 119.6(3) . . ?
N1 C5 C4 123.5(3) . . ?
C10 C6 C7 116.7(3) . . ?
C10 C6 C3 122.6(3) . . ?
C7 C6 C3 120.6(3) . . ?
C8 C7 C6 119.8(3) . . ?
N2 C8 C7 123.6(3) . . ?
N2 C9 C10 123.4(3) . . ?
C6 C10 C9 119.9(3) . . ?
N3 C11 C12 124.1(3) . . ?
C11 C12 C13 120.2(3) . . ?
C14 C13 C12 115.9(3) . . ?
C14 C13 C16 122.6(3) . . ?
C12 C13 C16 121.5(3) . . ?
C15 C14 C13 120.3(3) . . ?
N3 C15 C14 123.9(3) . . ?
C17 C16 C20 116.2(3) . . ?
C17 C16 C13 121.9(3) . . ?
C20 C16 C13 121.9(3) . . ?
C16 C17 C18 120.2(3) . . ?
N4 C18 C17 123.5(4) . . ?
N4 C19 C20 124.4(4) . . ?
C19 C20 C16 119.8(4) . . ?
N5 C21 C22 123.8(3) . . ?
C21 C22 C23 120.0(3) . . ?
C24 C23 C22 115.9(3) . . ?
C24 C23 C26 123.0(3) . . ?
C22 C23 C26 121.1(3) . . ?
C25 C24 C23 120.4(3) . . ?
N5 C25 C24 124.0(3) . . ?
C27 C26 C30 116.2(3) . . ?
C27 C26 C23 121.9(3) . . ?
C30 C26 C23 121.9(3) . . ?
C28 C27 C26 119.9(4) . . ?
N6 C28 C27 124.5(4) . . ?
N6 C29 C30 125.0(4) . . ?
C29 C30 C26 119.4(4) . . ?
N7 C31 C32 123.6(3) . . ?
C31 C32 C33 119.7(3) . . ?
C34 C33 C32 116.3(3) . . ?
C34 C33 C36 121.4(3) . . ?
C32 C33 C36 122.3(3) . . ?
C35 C34 C33 119.8(3) . . ?
N7 C35 C34 124.3(3) . . ?
C40 C36 C37 116.4(3) . . ?
C40 C36 C33 122.6(3) . . ?
C37 C36 C33 120.9(3) . . ?
C38 C37 C36 120.1(3) . . ?
N8 C38 C37 123.4(3) . . ?
N8 C39 C40 123.7(3) . . ?
C39 C40 C36 119.7(3) . . ?
N9 C41 C42 123.3(3) . . ?
C41 C42 C43 119.2(3) . . ?
C44 C43 C42 117.0(3) . . ?
C44 C43 C46 121.7(3) . . ?
C42 C43 C46 121.3(3) . . ?
C45 C44 C43 119.9(3) . . ?
N9 C45 C44 123.2(4) . . ?
C47 C46 C50 116.6(3) . . ?
C47 C46 C43 122.1(3) . . ?
C50 C46 C43 121.2(3) . . ?
C48 C47 C46 120.0(3) . . ?
N10 C48 C47 123.2(4) . . ?
N10 C49 C50 123.7(4) . . ?
C49 C50 C46 119.7(4) . . ?
N11 C51 C52 124.2(4) . . ?
C51 C52 C53 119.3(4) . . ?
C54 C53 C52 116.5(3) . . ?
C54 C53 C56 121.9(3) . . ?
C52 C53 C56 121.6(3) . . ?
C55 C54 C53 120.1(3) . . ?
N11 C55 C54 123.4(4) . . ?
C57 C56 C60 116.8(3) . . ?
C57 C56 C53 121.9(3) . . ?
C60 C56 C53 121.4(3) . . ?
C56 C57 C58 119.6(3) . . ?
N12 C58 C57 123.8(4) . . ?
N12 C59 C60 124.2(3) . . ?
C59 C60 C56 119.3(3) . . ?
N13 C61 C62 120.1(3) . . ?
C61 C62 C63 121.5(3) . . ?
C62 C63 C64 117.1(3) . . ?
C62 C63 C66 121.7(3) . . ?
C64 C63 C66 121.2(3) . . ?
C65 C64 C63 120.2(3) . . ?
N13 C65 C64 120.6(4) . . ?
C70 C66 C67 117.0(3) . . ?
C70 C66 C63 121.7(3) . . ?
C67 C66 C63 121.3(3) . . ?
C68 C67 C66 119.8(3) . . ?
N14 C68 C67 121.4(3) . . ?
N14 C69 C70 120.2(3) . . ?
C69 C70 C66 121.4(3) . . ?
O4 O3' Cl1 69.1(8) . . ?
O4 O3' O3 114.3(10) . . ?
Cl1 O3' O3 54.2(4) . . ?
O5 O4' Cl1 86.7(10) . . ?
O5 O4' O4 131.8(13) . . ?
Cl1 O4' O4 59.2(7) . . ?
O3 O5' Cl1 68.8(11) . . ?
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 O3W 2.055(2) . ?
Zn1 O2W 2.086(2) . ?
Zn1 O1W 2.121(2) . ?
Zn1 N1 2.186(3) . ?
Zn1 N2 2.217(3) 1_455 ?
Zn1 N3 2.228(3) . ?
Zn2 O6W 2.063(2) . ?
Zn2 O4W 2.089(2) . ?
Zn2 O5W 2.124(2) . ?
Zn2 N8 2.186(3) 1_655 ?
Zn2 N7 2.213(3) . ?
Zn2 N5 2.230(3) . ?
Cl1 O4' 1.256(11) . ?
Cl1 O3 1.359(9) . ?
Cl1 O3' 1.412(10) . ?
Cl1 O5' 1.414(9) . ?
Cl1 O6 1.437(3) . ?
Cl1 O5 1.489(6) . ?
Cl1 O4 1.489(5) . ?
Cl2 O7 1.382(3) . ?
Cl2 O9 1.419(3) . ?
Cl2 O8 1.441(3) . ?
Cl2 O10 1.449(3) . ?
Cl3 O11 1.418(3) . ?
Cl3 O14 1.430(3) . ?
Cl3 O12 1.435(3) . ?
Cl3 O13 1.451(3) . ?
Cl4 O15 1.424(3) . ?
Cl4 O17 1.427(3) . ?
Cl4 O16 1.430(3) . ?
Cl4 O18 1.460(3) . ?
O1 N13 1.330(3) . ?
O2 N14 1.321(3) . ?
O3 O5' 0.840(10) . ?
O3 O3' 1.556(13) . ?
O4 O3' 1.197(16) . ?
O4 O4' 1.67(2) . ?
O5 O4' 0.875(19) . ?
N1 C1 1.341(4) . ?
N1 C5 1.350(4) . ?
N2 C9 1.343(4) . ?
N2 C8 1.348(4) . ?
N2 Zn1 2.217(3) 1_655 ?
N3 C15 1.346(4) . ?
N3 C11 1.347(4) . ?
N4 C19 1.338(5) . ?
N4 C18 1.347(5) . ?
N5 C25 1.341(4) . ?
N5 C21 1.347(4) . ?
N6 C28 1.336(5) . ?
N6 C29 1.344(5) . ?
N7 C35 1.331(4) . ?
N7 C31 1.344(4) . ?
N8 C39 1.340(4) . ?
N8 C38 1.344(4) . ?
N8 Zn2 2.186(3) 1_455 ?
N9 C41 1.333(4) . ?
N9 C45 1.342(5) . ?
N10 C49 1.341(5) . ?
N10 C48 1.345(4) . ?
N11 C51 1.336(5) . ?
N11 C55 1.345(5) . ?
N12 C59 1.330(5) . ?
N12 C58 1.341(5) . ?
N13 C65 1.343(4) . ?
N13 C61 1.353(5) . ?
N14 C69 1.345(4) . ?
N14 C68 1.351(5) . ?
C1 C2 1.381(4) . ?
C2 C3 1.399(5) . ?
C3 C4 1.399(4) . ?
C3 C6 1.477(4) . ?
C4 C5 1.382(4) . ?
C6 C10 1.385(5) . ?
C6 C7 1.400(4) . ?
C7 C8 1.373(4) . ?
C9 C10 1.386(4) . ?
C11 C12 1.374(5) . ?
C12 C13 1.397(5) . ?
C13 C14 1.394(5) . ?
C13 C16 1.487(5) . ?
C14 C15 1.376(5) . ?
C16 C17 1.384(5) . ?
C16 C20 1.400(5) . ?
C17 C18 1.388(5) . ?
C19 C20 1.375(5) . ?
C21 C22 1.380(5) . ?
C22 C23 1.400(5) . ?
C23 C24 1.395(5) . ?
C23 C26 1.486(5) . ?
C24 C25 1.373(5) . ?
C26 C27 1.391(5) . ?
C26 C30 1.401(5) . ?
C27 C28 1.387(5) . ?
C29 C30 1.378(5) . ?
C31 C32 1.383(5) . ?
C32 C33 1.399(4) . ?
C33 C34 1.391(5) . ?
C33 C36 1.474(4) . ?
C34 C35 1.379(5) . ?
C36 C40 1.391(5) . ?
C36 C37 1.403(4) . ?
C37 C38 1.373(4) . ?
C39 C40 1.385(4) . ?
C41 C42 1.384(5) . ?
C42 C43 1.403(5) . ?
C43 C44 1.383(5) . ?
C43 C46 1.483(5) . ?
C44 C45 1.377(5) . ?
C46 C47 1.387(5) . ?
C46 C50 1.404(5) . ?
C47 C48 1.376(5) . ?
C49 C50 1.364(5) . ?
C51 C52 1.377(5) . ?
C52 C53 1.397(5) . ?
C53 C54 1.396(5) . ?
C53 C56 1.479(5) . ?
C54 C55 1.372(5) . ?
C56 C57 1.381(5) . ?
C56 C60 1.403(5) . ?
C57 C58 1.384(5) . ?
C59 C60 1.378(5) . ?
C61 C62 1.367(5) . ?
C62 C63 1.384(5) . ?
C63 C64 1.398(5) . ?
C63 C66 1.473(5) . ?
C64 C65 1.383(5) . ?
C66 C70 1.385(5) . ?
C66 C67 1.403(5) . ?
C67 C68 1.369(5) . ?
C69 C70 1.374(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1 N11 0.950(18) 1.791(18) 2.736(4) 173(4) 1_545
O1W H2 O13 0.958(18) 2.06(3) 2.950(4) 153(4) 1_444
O2W H3 O11W 0.929(17) 1.81(2) 2.730(4) 168(3) 2_354
O2W H4 O1 0.936(18) 1.700(18) 2.633(3) 174(4) 1_746
O3W H5 O2 0.951(18) 1.70(2) 2.644(3) 172(4) 1_646
O3W H6 O14W 0.930(18) 1.757(19) 2.679(3) 171(4) .
O4W H7 O12W 0.932(18) 1.84(2) 2.746(4) 165(4) 2_364
O4W H8 O2 0.940(18) 1.74(2) 2.660(3) 164(4) .
O5W H9 O18 0.927(17) 1.99(2) 2.864(3) 156(3) 1_364
O5W H10 N10 0.966(18) 1.79(2) 2.751(4) 171(4) 1_454
O6W H11 O1 0.951(18) 1.68(2) 2.622(3) 168(4) 1_655
O6W H12 O13W 0.933(18) 1.785(19) 2.713(4) 173(4) 2_263
O7W H13 O3' 0.95(2) 1.94(5) 2.796(10) 148(7) 2_363
O7W H14 O13W 0.96(2) 1.80(2) 2.744(5) 171(6) .
O8W H15 O12W 0.97(2) 1.80(2) 2.767(4) 170(6) .
O8W H16 O9 1.000(19) 2.05(2) 2.937(4) 147(4) .
O9W H17 O6 0.935(18) 1.851(19) 2.786(4) 180(4) 1_455
O9W H18 O13 0.959(19) 1.97(2) 2.909(4) 165(5) 2_465
O10W H20 O18 0.927(18) 2.030(19) 2.934(4) 165(4) 2
O10W H19 O10 0.927(18) 1.888(18) 2.811(4) 174(4) .
O11W H21 O7W 0.943(19) 1.75(2) 2.679(5) 167(5) .
O11W H22 N12 0.927(18) 1.90(2) 2.818(4) 170(4) .
O12W H23 O14W 0.959(19) 1.79(2) 2.743(4) 169(6) .
O12W H24 O10W 0.962(19) 1.81(2) 2.771(4) 174(5) .
O13W H26 O9W 0.947(18) 1.77(2) 2.706(4) 168(4) 2_263
O13W H25 O11W 0.944(19) 1.785(19) 2.723(4) 172(4) 2_263
O14W H27 N9 0.914(18) 1.86(2) 2.759(4) 168(5) 1_544
O14W H28 O8W 0.944(18) 1.757(19) 2.687(4) 168(4) 2_455
