#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:35:12 +0100 (vie 25 de mar de 2016) $
#$Revision: 179797 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/93/7009384.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_7009384
loop_
_publ_author_name
'Plater, M. John'
'Foreman, Mark R. St. J.'
'Gelbrich, Thomas'
'Hursthouse, Michael B.'
_publ_section_title
;
 Synthesis and characterisation of infinite di- and tri-nuclear zinc
 co-ordination networks with flexible dipyridyl ligands
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1995
_journal_paper_doi               10.1039/b000566p
_journal_year                    2000
_chemical_formula_sum            'C44 H57 Cl3 N6 O15 Zn2'
_chemical_formula_weight         1147.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 89.9880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5216(6)
_cell_length_b                   16.7671(9)
_cell_length_c                   28.7044(16)
_cell_measurement_temperature    150(2)
_cell_volume                     5063.9(5)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski and Minor, 1997) COLLECT (Hooft, 1998) '
_computing_data_reduction        'DENZO and COLLECT'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean '9.091 pixels/mm'
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'π and θ scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            20263
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  0.9117
_exptl_absorpt_correction_T_min  0.8432
_exptl_absorpt_correction_type
'Empirical, SORTAV (R. H. Blessing, 1995, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.00033(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         8742
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0479
_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)+(0.0451P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                6701
_reflns_number_total             8742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000566p.txt
_cod_data_source_block           s92
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7009384
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 0.08748(5) 0.72035(3) 0.18407(2) 0.02451(15) Uani 1 1 d . . .
Zn2 Zn 0.08109(6) 0.76992(3) 0.06501(2) 0.02678(16) Uani 1 1 d . . .
O13 O 0.1320(3) 0.77699(18) 0.12874(12) 0.0263(7) Uani 1 1 d D . .
H1O H 0.194(3) 0.808(2) 0.1385(18) 0.042(17) Uiso 1 1 d D . .
N11 N -0.0411(4) 0.6305(2) 0.17901(14) 0.0234(9) Uani 1 1 d . . .
C101 C -0.1619(4) 0.6464(3) 0.16654(17) 0.0269(12) Uani 1 1 d . . .
H101 H -0.1822 0.6993 0.1573 0.016(12) Uiso 1 1 calc R . .
C102 C -0.2573(4) 0.5906(3) 0.16632(17) 0.0298(12) Uani 1 1 d . . .
H102 H -0.3409 0.6050 0.1570 0.008(11) Uiso 1 1 calc R . .
C103 C -0.2300(4) 0.5117(3) 0.18018(18) 0.0284(12) Uani 1 1 d . . .
C104 C -0.1064(5) 0.4959(3) 0.19268(18) 0.0312(12) Uani 1 1 d . . .
H104 H -0.0834 0.4435 0.2021 0.022(12) Uiso 1 1 calc R . .
C105 C -0.0150(5) 0.5552(3) 0.19177(18) 0.0297(12) Uani 1 1 d . . .
H105 H 0.0695 0.5422 0.2005 0.034(14) Uiso 1 1 calc R . .
C106 C -0.3340(4) 0.4509(3) 0.1830(2) 0.0338(13) Uani 1 1 d . . .
H10A H -0.2991 0.4009 0.1961 0.050(17) Uiso 1 1 calc R . .
H10B H -0.3649 0.4392 0.1511 0.025(13) Uiso 1 1 calc R . .
C107 C -0.4445(5) 0.4778(3) 0.21249(19) 0.0319(13) Uani 1 1 d . . .
H10C H -0.4785 0.5280 0.1992 0.044(16) Uiso 1 1 calc R . .
H10D H -0.4127 0.4899 0.2442 0.035(14) Uiso 1 1 calc R . .
C108 C -0.4464(4) 0.9177(3) 0.28343(19) 0.0300(12) Uani 1 1 d . . .
H10E H -0.4244 0.8973 0.3148 0.018(11) Uiso 1 1 calc R . .
H10F H -0.4739 0.8720 0.2641 0.026(13) Uiso 1 1 calc R . .
C109 C -0.3318(5) 0.9556(3) 0.2619(2) 0.0350(13) Uani 1 1 d . . .
H10G H -0.3592 0.9831 0.2331 0.07(2) Uiso 1 1 calc R . .
H10H H -0.3004 0.9971 0.2836 0.045(17) Uiso 1 1 calc R . .
C110 C -0.2226(5) 0.9024(3) 0.24986(17) 0.0268(12) Uani 1 1 d . . .
C111 C -0.2161(5) 0.8225(3) 0.26427(17) 0.0278(12) Uani 1 1 d . . .
H111 H -0.2789 0.8017 0.2847 0.039(15) Uiso 1 1 calc R . .
C112 C -0.1191(5) 0.7744(3) 0.24884(17) 0.0318(13) Uani 1 1 d . . .
H112 H -0.1174 0.7203 0.2586 0.018(12) Uiso 1 1 calc R . .
C113 C -0.0280(5) 0.8788(3) 0.20847(18) 0.0280(12) Uani 1 1 d . . .
H113 H 0.0382 0.8992 0.1894 0.045(16) Uiso 1 1 calc R . .
C114 C -0.1221(5) 0.9291(3) 0.22306(17) 0.0284(12) Uani 1 1 d . . .
H114 H -0.1184 0.9838 0.2146 0.034 Uiso 1 1 calc R . .
N12 N -0.0266(4) 0.8007(2) 0.22052(14) 0.0274(10) Uani 1 1 d . . .
N21 N 0.2262(4) 0.6943(2) 0.23023(14) 0.0264(10) Uani 1 1 d . . .
C201 C 0.1968(5) 0.6664(3) 0.27311(17) 0.0296(12) Uani 1 1 d . . .
H201 H 0.1097 0.6629 0.2816 0.017(11) Uiso 1 1 calc R . .
C202 C 0.2865(5) 0.6428(3) 0.30494(18) 0.0300(13) Uani 1 1 d . . .
H202 H 0.2607 0.6229 0.3344 0.020(12) Uiso 1 1 calc R . .
C203 C 0.4154(5) 0.6479(2) 0.29421(17) 0.0257(11) Uani 1 1 d . . .
C204 C 0.4459(4) 0.6794(3) 0.25078(17) 0.0251(11) Uani 1 1 d . . .
H204 H 0.5324 0.6863 0.2422 0.020(12) Uiso 1 1 calc R . .
C205 C 0.3504(5) 0.7004(3) 0.22013(18) 0.0283(12) Uani 1 1 d . . .
H205 H 0.3739 0.7203 0.1904 0.022(13) Uiso 1 1 calc R . .
C206 C 0.5161(5) 0.6187(3) 0.32736(18) 0.0317(13) Uani 1 1 d . . .
H20A H 0.6004 0.6308 0.3138 0.020(11) Uiso 1 1 calc R . .
H20B H 0.5089 0.5600 0.3298 0.027(13) Uiso 1 1 calc R . .
C207 C 0.5107(5) 0.6541(3) 0.37684(18) 0.0287(12) Uani 1 1 d . . .
H20C H 0.4290 0.6394 0.3916 0.018(11) Uiso 1 1 calc R . .
H20D H 0.5802 0.6312 0.3958 0.022(12) Uiso 1 1 calc R . .
C208 C 0.5234(5) 0.7553(3) -0.1239(2) 0.0327(12) Uani 1 1 d . . .
H20E H 0.5988 0.7407 -0.1427 0.039(14) Uiso 1 1 calc R . .
H20F H 0.4476 0.7322 -0.1393 0.023(13) Uiso 1 1 calc R . .
C209 C 0.5368(5) 0.7187(3) -0.07512(19) 0.0375(14) Uani 1 1 d . . .
H20G H 0.5493 0.6605 -0.0785 0.019(12) Uiso 1 1 calc R . .
H20H H 0.6143 0.7407 -0.0604 0.034(14) Uiso 1 1 calc R . .
C210 C 0.4266(5) 0.7326(3) -0.04300(17) 0.0305(12) Uani 1 1 d . . .
C211 C 0.3007(5) 0.7174(3) -0.0556(2) 0.0357(14) Uani 1 1 d . . .
H211 H 0.2825 0.6994 -0.0862 0.039(15) Uiso 1 1 calc R . .
C212 C 0.2037(5) 0.7280(3) -0.02486(19) 0.0326(13) Uani 1 1 d . . .
H212 H 0.1192 0.7178 -0.0348 0.053(18) Uiso 1 1 calc R . .
C213 C 0.3454(5) 0.7681(3) 0.03248(18) 0.0266(12) Uani 1 1 d . . .
H213 H 0.3617 0.7854 0.0634 0.018(12) Uiso 1 1 calc R . .
C214 C 0.4462(5) 0.7597(3) 0.00223(18) 0.0279(12) Uani 1 1 d . . .
H214 H 0.5297 0.7724 0.0124 0.025(14) Uiso 1 1 calc R . .
N22 N 0.2239(4) 0.7527(2) 0.01975(15) 0.0275(10) Uani 1 1 d . . .
N31 N -0.0541(3) 0.6853(2) 0.05584(13) 0.0246(9) Uani 1 1 d . . .
C302 C -0.2747(5) 0.6498(3) 0.05241(17) 0.0273(12) Uani 1 1 d . . .
H302 H -0.3608 0.6666 0.0539 0.019(12) Uiso 1 1 calc R . .
C301 C -0.1791(5) 0.7047(3) 0.05682(18) 0.0291(12) Uani 1 1 d . . .
H301 H -0.2015 0.7592 0.0608 0.021(12) Uiso 1 1 calc R . .
C303 C -0.2466(4) 0.5699(3) 0.04578(17) 0.0267(12) Uani 1 1 d . . .
C304 C -0.1196(5) 0.5503(3) 0.04537(18) 0.0318(13) Uani 1 1 d . . .
H304 H -0.0954 0.4961 0.0412 0.025(12) Uiso 1 1 calc R . .
C305 C -0.0264(5) 0.6077(3) 0.05083(19) 0.0349(14) Uani 1 1 d . . .
H305 H 0.0601 0.5917 0.0510 0.034(14) Uiso 1 1 calc R . .
C306 C -0.3502(4) 0.5086(3) 0.03982(18) 0.0275(12) Uani 1 1 d . . .
H30A H -0.3922 0.4998 0.0703 0.033(14) Uiso 1 1 calc R . .
H30B H -0.3113 0.4574 0.0301 0.041(15) Uiso 1 1 calc R . .
C307 C -0.4508(4) 0.5325(3) 0.00401(17) 0.0259(12) Uani 1 1 d . . .
H30C H -0.4943 0.5815 0.0148 0.016(12) Uiso 1 1 calc R . .
H30D H -0.4084 0.5450 -0.0259 0.032(13) Uiso 1 1 calc R . .
C308 C -0.4399(5) 0.9767(3) 0.0062(2) 0.0408(14) Uani 1 1 d . . .
H30E H -0.4480 0.9563 0.0384 0.042(15) Uiso 1 1 calc R . .
H30F H -0.4330 0.9301 -0.0149 0.029(13) Uiso 1 1 calc R . .
C309 C -0.3192(5) 1.0255(4) 0.0025(2) 0.0432(15) Uani 1 1 d . . .
H30G H -0.3090 1.0449 -0.0298 0.043(16) Uiso 1 1 calc R . .
H30H H -0.3254 1.0725 0.0233 0.026(14) Uiso 1 1 calc R . .
C310 C -0.2041(5) 0.9764(3) 0.0160(2) 0.0351(14) Uani 1 1 d . . .
C311 C -0.1547(5) 0.9770(3) 0.0602(2) 0.0407(14) Uani 1 1 d . . .
H311 H -0.1843 1.0149 0.0823 0.09(2) Uiso 1 1 calc R . .
C312 C -0.0623(5) 0.9230(3) 0.07263(19) 0.0358(13) Uani 1 1 d . . .
H312 H -0.0311 0.9239 0.1037 0.039(15) Uiso 1 1 calc R . .
C314 C -0.1516(6) 0.9240(4) -0.0155(2) 0.0487(16) Uani 1 1 d . . .
H314 H -0.1801 0.9236 -0.0469 0.051(18) Uiso 1 1 calc R . .
C313 C -0.0571(6) 0.8719(4) -0.0013(2) 0.0459(16) Uani 1 1 d . . .
H313 H -0.0211 0.8368 -0.0237 0.10(3) Uiso 1 1 calc R . .
N32 N -0.0140(4) 0.8689(3) 0.04278(14) 0.0300(10) Uani 1 1 d . . .
Cl1 Cl 0.11137(14) 0.09648(8) 0.15463(5) 0.0423(4) Uani 1 1 d . . .
O1 O 0.1148(6) 0.0839(3) 0.20383(14) 0.0746(15) Uani 1 1 d . . .
O2 O 0.1655(4) 0.1716(3) 0.14481(17) 0.0705(14) Uani 1 1 d . . .
O3 O 0.1848(4) 0.0367(3) 0.13157(15) 0.0654(13) Uani 1 1 d . . .
O4 O -0.0149(4) 0.0940(4) 0.1384(2) 0.096(2) Uani 1 1 d . . .
Cl2 Cl 0.37697(13) 0.35308(9) 0.36466(5) 0.0444(4) Uani 1 1 d . . .
O5 O 0.2466(3) 0.3325(2) 0.35935(14) 0.0472(11) Uani 1 1 d . . .
O6 O 0.4209(4) 0.3282(2) 0.40939(14) 0.0614(12) Uani 1 1 d . . .
O7 O 0.4493(5) 0.3199(4) 0.32812(19) 0.123(2) Uani 1 1 d . . .
O8 O 0.3849(6) 0.4390(3) 0.36114(18) 0.0957(19) Uani 1 1 d . . .
Cl3 Cl -0.67122(12) 0.57526(8) 0.10810(5) 0.0351(3) Uani 1 1 d . . .
O9 O -0.7212(3) 0.5832(2) 0.06137(14) 0.0449(10) Uani 1 1 d . . .
O10 O -0.7696(4) 0.5925(2) 0.14159(14) 0.0500(11) Uani 1 1 d . . .
O11 O -0.6252(4) 0.4961(2) 0.11466(14) 0.0582(12) Uani 1 1 d . . .
O12 O -0.5677(3) 0.6299(2) 0.11419(15) 0.0573(12) Uani 1 1 d . . .
O14 O 0.2909(5) 0.8913(3) 0.1637(2) 0.0845(18) Uani 1 1 d G . .
H2O H 0.2855 0.9040 0.1348 0.101 Uiso 1 1 d G . .
H3O H 0.3655 0.8753 0.1680 0.101 Uiso 1 1 d G . .
C1 C -0.1343(7) 0.6427(5) -0.0771(3) 0.097(3) Uani 1 1 d D A 1
H1A H -0.2267 0.6371 -0.0828 0.146 Uiso 1 1 calc R A 1
H1B H -0.1096 0.6080 -0.0507 0.146 Uiso 1 1 calc R A 1
C2 C -0.061(2) 0.6244(7) -0.1189(7) 0.110(7) Uani 0.83(5) 1 d PD A 1
H2A H -0.0762 0.5690 -0.1281 0.165 Uiso 1 1 calc R A 1
H2B H 0.0301 0.6317 -0.1123 0.165 Uiso 1 1 calc R A 1
H2C H -0.0862 0.6602 -0.1442 0.165 Uiso 1 1 calc R A 1
O15 O -0.0998(9) 0.7256(4) -0.0683(3) 0.094(2) Uani 0.598(7) 1 d PD A 1
H4O H -0.0390 0.7386 -0.0857 0.141 Uiso 0.598(7) 1 calc PR A 1
C2' C -0.019(3) 0.6156(6) -0.1040(15) 0.110(7) Uani 0.17(5) 1 d PD A 2
O15' O 0.0273(10) 0.6927(7) -0.1213(5) 0.094(2) Uani 0.402(7) 1 d PD A 2
H4O' H 0.0153 0.7279 -0.1009 0.100 Uiso 0.402(7) 1 calc PRD A 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
O13 Zn1 N21 118.45(15) . . ?
O13 Zn1 N11 118.23(15) . . ?
N21 Zn1 N11 111.60(16) . . ?
O13 Zn1 N12 103.73(15) . . ?
N21 Zn1 N12 103.09(16) . . ?
N11 Zn1 N12 97.58(15) . . ?
O13 Zn2 N22 114.75(15) . . ?
O13 Zn2 N31 111.40(14) . . ?
N22 Zn2 N31 109.89(16) . . ?
O13 Zn2 N32 112.75(15) . . ?
N22 Zn2 N32 106.38(16) . . ?
N31 Zn2 N32 100.67(16) . . ?
Zn1 O13 Zn2 134.21(17) . . ?
Zn1 O13 H1O 102(4) . . ?
Zn2 O13 H1O 123(4) . . ?
C105 N11 C101 116.8(4) . . ?
C105 N11 Zn1 122.8(3) . . ?
C101 N11 Zn1 120.1(3) . . ?
N11 C101 C102 123.9(5) . . ?
N11 C101 H101 118.1 . . ?
C102 C101 H101 118.1 . . ?
C101 C102 C103 119.2(4) . . ?
C101 C102 H102 120.4 . . ?
C103 C102 H102 120.4 . . ?
C104 C103 C102 116.6(4) . . ?
C104 C103 C106 123.1(4) . . ?
C102 C103 C106 120.3(4) . . ?
C103 C104 C105 120.9(5) . . ?
C103 C104 H104 119.6 . . ?
C105 C104 H104 119.6 . . ?
N11 C105 C104 122.7(4) . . ?
N11 C105 H105 118.7 . . ?
C104 C105 H105 118.7 . . ?
C103 C106 C107 112.9(4) . . ?
C103 C106 H10A 109.0 . . ?
C107 C106 H10A 109.0 . . ?
C103 C106 H10B 109.0 . . ?
C107 C106 H10B 109.0 . . ?
H10A C106 H10B 107.8 . . ?
C106 C107 C108 115.1(4) . 2_445 ?
C106 C107 H10C 108.5 . . ?
C108 C107 H10C 108.5 2_445 . ?
C106 C107 H10D 108.5 . . ?
C108 C107 H10D 108.5 2_445 . ?
H10C C107 H10D 107.5 . . ?
C109 C108 C107 110.8(4) . 2_455 ?
C109 C108 H10E 109.5 . . ?
C107 C108 H10E 109.5 2_455 . ?
C109 C108 H10F 109.5 . . ?
C107 C108 H10F 109.5 2_455 . ?
H10E C108 H10F 108.1 . . ?
C110 C109 C108 117.5(4) . . ?
C110 C109 H10G 107.9 . . ?
C108 C109 H10G 107.9 . . ?
C110 C109 H10H 107.9 . . ?
C108 C109 H10H 107.9 . . ?
H10G C109 H10H 107.2 . . ?
C114 C110 C111 115.8(4) . . ?
C114 C110 C109 121.6(5) . . ?
C111 C110 C109 122.6(4) . . ?
C112 C111 C110 120.1(5) . . ?
C112 C111 H111 120.0 . . ?
C110 C111 H111 120.0 . . ?
N12 C112 C111 122.7(5) . . ?
N12 C112 H112 118.6 . . ?
C111 C112 H112 118.6 . . ?
N12 C113 C114 121.7(5) . . ?
N12 C113 H113 119.1 . . ?
C114 C113 H113 119.1 . . ?
C113 C114 C110 121.7(5) . . ?
C113 C114 H114 119.1 . . ?
C110 C114 H114 119.1 . . ?
C112 N12 C113 117.7(4) . . ?
C112 N12 Zn1 120.6(3) . . ?
C113 N12 Zn1 120.2(3) . . ?
C205 N21 C201 116.4(4) . . ?
C205 N21 Zn1 123.1(3) . . ?
C201 N21 Zn1 120.5(3) . . ?
N21 C201 C202 123.3(4) . . ?
N21 C201 H201 118.4 . . ?
C202 C201 H201 118.4 . . ?
C201 C202 C203 120.3(5) . . ?
C201 C202 H202 119.8 . . ?
C203 C202 H202 119.8 . . ?
C204 C203 C202 116.5(5) . . ?
C204 C203 C206 121.9(4) . . ?
C202 C203 C206 121.6(4) . . ?
C205 C204 C203 120.0(4) . . ?
C205 C204 H204 120.0 . . ?
C203 C204 H204 120.0 . . ?
N21 C205 C204 123.4(5) . . ?
N21 C205 H205 118.3 . . ?
C204 C205 H205 118.3 . . ?
C203 C206 C207 115.6(4) . . ?
C203 C206 H20A 108.4 . . ?
C207 C206 H20A 108.4 . . ?
C203 C206 H20B 108.4 . . ?
C207 C206 H20B 108.4 . . ?
H20A C206 H20B 107.5 . . ?
C208 C207 C206 111.6(4) 4_576 . ?
C208 C207 H20C 109.3 4_576 . ?
C206 C207 H20C 109.3 . . ?
C208 C207 H20D 109.3 4_576 . ?
C206 C207 H20D 109.3 . . ?
H20C C207 H20D 108.0 . . ?
C207 C208 C209 113.1(5) 4_575 . ?
C207 C208 H20E 108.9 4_575 . ?
C209 C208 H20E 108.9 . . ?
C207 C208 H20F 108.9 4_575 . ?
C209 C208 H20F 108.9 . . ?
H20E C208 H20F 107.8 . . ?
C210 C209 C208 115.3(4) . . ?
C210 C209 H20G 108.4 . . ?
C208 C209 H20G 108.4 . . ?
C210 C209 H20H 108.4 . . ?
C208 C209 H20H 108.4 . . ?
H20G C209 H20H 107.5 . . ?
C214 C210 C211 116.2(5) . . ?
C214 C210 C209 120.7(5) . . ?
C211 C210 C209 123.1(5) . . ?
C212 C211 C210 121.4(5) . . ?
C212 C211 H211 119.3 . . ?
C210 C211 H211 119.3 . . ?
C211 C212 N22 122.1(5) . . ?
C211 C212 H212 118.9 . . ?
N22 C212 H212 118.9 . . ?
N22 C213 C214 122.5(5) . . ?
N22 C213 H213 118.8 . . ?
C214 C213 H213 118.8 . . ?
C213 C214 C210 120.5(5) . . ?
C213 C214 H214 119.7 . . ?
C210 C214 H214 119.7 . . ?
C213 N22 C212 117.3(4) . . ?
C213 N22 Zn2 120.3(3) . . ?
C212 N22 Zn2 122.3(3) . . ?
C305 N31 C301 116.5(4) . . ?
C305 N31 Zn2 122.8(3) . . ?
C301 N31 Zn2 120.6(3) . . ?
C301 C302 C303 120.4(5) . . ?
C301 C302 H302 119.8 . . ?
C303 C302 H302 119.8 . . ?
N31 C301 C302 123.3(5) . . ?
N31 C301 H301 118.4 . . ?
C302 C301 H301 118.4 . . ?
C304 C303 C302 116.1(5) . . ?
C304 C303 C306 122.5(5) . . ?
C302 C303 C306 121.4(4) . . ?
C303 C304 C305 121.4(5) . . ?
C303 C304 H304 119.3 . . ?
C305 C304 H304 119.3 . . ?
N31 C305 C304 122.3(5) . . ?
N31 C305 H305 118.9 . . ?
C304 C305 H305 118.9 . . ?
C303 C306 C307 113.4(4) . . ?
C303 C306 H30A 108.9 . . ?
C307 C306 H30A 108.9 . . ?
C303 C306 H30B 108.9 . . ?
C307 C306 H30B 108.9 . . ?
H30A C306 H30B 107.7 . . ?
C307 C307 C306 112.6(5) 3_465 . ?
C307 C307 H30C 109.1 3_465 . ?
C306 C307 H30C 109.1 . . ?
C307 C307 H30D 109.1 3_465 . ?
C306 C307 H30D 109.1 . . ?
H30C C307 H30D 107.8 . . ?
C309 C308 C308 113.6(5) . 3_475 ?
C309 C308 H30E 108.8 . . ?
C308 C308 H30E 108.8 3_475 . ?
C309 C308 H30F 108.8 . . ?
C308 C308 H30F 108.8 3_475 . ?
H30E C308 H30F 107.7 . . ?
C310 C309 C308 111.0(4) . . ?
C310 C309 H30G 109.4 . . ?
C308 C309 H30G 109.4 . . ?
C310 C309 H30H 109.4 . . ?
C308 C309 H30H 109.4 . . ?
H30G C309 H30H 108.0 . . ?
C311 C310 C314 117.4(5) . . ?
C311 C310 C309 122.4(6) . . ?
C314 C310 C309 120.0(5) . . ?
C310 C311 C312 120.3(6) . . ?
C310 C311 H311 119.9 . . ?
C312 C311 H311 119.9 . . ?
N32 C312 C311 123.0(5) . . ?
N32 C312 H312 118.5 . . ?
C311 C312 H312 118.5 . . ?
C310 C314 C313 119.9(6) . . ?
C310 C314 H314 120.1 . . ?
C313 C314 H314 120.1 . . ?
N32 C313 C314 122.8(6) . . ?
N32 C313 H313 118.6 . . ?
C314 C313 H313 118.6 . . ?
C313 N32 C312 116.5(5) . . ?
C313 N32 Zn2 119.3(4) . . ?
C312 N32 Zn2 122.2(3) . . ?
O4 Cl1 O2 110.0(3) . . ?
O4 Cl1 O3 109.7(3) . . ?
O2 Cl1 O3 108.4(3) . . ?
O4 Cl1 O1 110.2(3) . . ?
O2 Cl1 O1 108.6(3) . . ?
O3 Cl1 O1 109.9(3) . . ?
O7 Cl2 O5 110.2(3) . . ?
O7 Cl2 O6 112.3(3) . . ?
O5 Cl2 O6 109.7(3) . . ?
O7 Cl2 O8 108.1(4) . . ?
O5 Cl2 O8 106.8(3) . . ?
O6 Cl2 O8 109.6(3) . . ?
O11 Cl3 O12 108.7(3) . . ?
O11 Cl3 O10 110.0(2) . . ?
O12 Cl3 O10 109.6(2) . . ?
O11 Cl3 O9 109.4(2) . . ?
O12 Cl3 O9 109.3(2) . . ?
O10 Cl3 O9 109.8(2) . . ?
H2O O14 H3O 106.4 . . ?
O15 C1 C2 102.1(5) . . ?
O15 C1 H1A 111.3 . . ?
C2 C1 H1A 111.3 . . ?
O15 C1 H1B 111.3 . . ?
C2 C1 H1B 111.3 . . ?
H1A C1 H1B 109.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 O15 H4O 109.5 . . ?
C2' O15' H4O' 109.5 . . ?
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 O13 1.909(3) . ?
Zn1 N21 2.019(4) . ?
Zn1 N11 2.030(4) . ?
Zn1 N12 2.085(4) . ?
Zn2 O13 1.910(3) . ?
Zn2 N22 2.007(4) . ?
Zn2 N31 2.027(4) . ?
Zn2 N32 2.041(4) . ?
O13 H1O 0.877(5) . ?
N11 C105 1.342(6) . ?
N11 C101 1.347(6) . ?
C101 C102 1.372(6) . ?
C101 H101 0.9500 . ?
C102 C103 1.411(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.375(7) . ?
C103 C106 1.498(6) . ?
C104 C105 1.383(7) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C107 1.507(7) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C107 C108 1.532(6) 2_445 ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C108 C109 1.497(7) . ?
C108 C107 1.532(6) 2_455 ?
C108 H10E 0.9900 . ?
C108 H10F 0.9900 . ?
C109 C110 1.495(7) . ?
C109 H10G 0.9900 . ?
C109 H10H 0.9900 . ?
C110 C114 1.382(7) . ?
C110 C111 1.404(7) . ?
C111 C112 1.375(7) . ?
C111 H111 0.9500 . ?
C112 N12 1.342(6) . ?
C112 H112 0.9500 . ?
C113 N12 1.355(6) . ?
C113 C114 1.366(7) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
N21 C205 1.343(6) . ?
N21 C201 1.353(6) . ?
C201 C202 1.372(7) . ?
C201 H201 0.9500 . ?
C202 C203 1.393(7) . ?
C202 H202 0.9500 . ?
C203 C204 1.391(6) . ?
C203 C206 1.506(7) . ?
C204 C205 1.381(7) . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
C206 C207 1.541(7) . ?
C206 H20A 0.9900 . ?
C206 H20B 0.9900 . ?
C207 C208 1.524(7) 4_576 ?
C207 H20C 0.9900 . ?
C207 H20D 0.9900 . ?
C208 C207 1.524(7) 4_575 ?
C208 C209 1.535(7) . ?
C208 H20E 0.9900 . ?
C208 H20F 0.9900 . ?
C209 C210 1.500(7) . ?
C209 H20G 0.9900 . ?
C209 H20H 0.9900 . ?
C210 C214 1.390(7) . ?
C210 C211 1.396(7) . ?
C211 C212 1.360(7) . ?
C211 H211 0.9500 . ?
C212 N22 1.363(7) . ?
C212 H212 0.9500 . ?
C213 N22 1.354(6) . ?
C213 C214 1.378(7) . ?
C213 H213 0.9500 . ?
C214 H214 0.9500 . ?
N31 C305 1.340(6) . ?
N31 C301 1.356(6) . ?
C302 C301 1.370(7) . ?
C302 C303 1.386(7) . ?
C302 H302 0.9500 . ?
C301 H301 0.9500 . ?
C303 C304 1.376(7) . ?
C303 C306 1.508(6) . ?
C304 C305 1.383(7) . ?
C304 H304 0.9500 . ?
C305 H305 0.9500 . ?
C306 C307 1.529(6) . ?
C306 H30A 0.9900 . ?
C306 H30B 0.9900 . ?
C307 C307 1.521(9) 3_465 ?
C307 H30C 0.9900 . ?
C307 H30D 0.9900 . ?
C308 C309 1.516(7) . ?
C308 C308 1.529(10) 3_475 ?
C308 H30E 0.9900 . ?
C308 H30F 0.9900 . ?
C309 C310 1.514(7) . ?
C309 H30G 0.9900 . ?
C309 H30H 0.9900 . ?
C310 C311 1.371(8) . ?
C310 C314 1.376(8) . ?
C311 C312 1.376(7) . ?
C311 H311 0.9500 . ?
C312 N32 1.347(6) . ?
C312 H312 0.9500 . ?
C314 C313 1.385(8) . ?
C314 H314 0.9500 . ?
C313 N32 1.346(6) . ?
C313 H313 0.9500 . ?
Cl1 O4 1.408(5) . ?
Cl1 O2 1.410(4) . ?
Cl1 O3 1.427(4) . ?
Cl1 O1 1.429(4) . ?
Cl2 O7 1.410(5) . ?
Cl2 O5 1.422(4) . ?
Cl2 O6 1.427(4) . ?
Cl2 O8 1.447(5) . ?
Cl3 O11 1.426(4) . ?
Cl3 O12 1.434(4) . ?
Cl3 O10 1.442(4) . ?
Cl3 O9 1.447(4) . ?
O14 H2O 0.8595 . ?
O14 H3O 0.8386 . ?
C1 O15 1.458(9) . ?
C1 C2 1.461(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O15 H4O 0.8400 . ?
C2' O15' 1.470(12) . ?
O15' H4O' 0.8400 . ?
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
O13 H1O O14 0.877(5) 1.875(15) 2.734(6) 165(5) .
O14 H3O O7 0.84 2.16 2.994(8) 171.5 2_655
