#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:35:12 +0100 (vie 25 de mar de 2016) $
#$Revision: 179797 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/93/7009385.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_7009385
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            'C39 H62.33 N9 O20.67 Zn3'
_chemical_formula_weight         1184.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.855(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1599(4)
_cell_length_b                   21.6360(10)
_cell_length_c                   19.4741(9)
_cell_measurement_temperature    150(2)
_cell_volume                     5383.5(4)
_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 0.970
_diffrn_measured_fraction_theta_max 0.970
_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         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            68514
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_T_max  0.9330
_exptl_absorpt_correction_T_min  0.8169
_exptl_absorpt_correction_type
'Empirical, SORTAV (R. H. Blessing, 1995, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2459
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         9523
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0759P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                5506
_reflns_number_total             9523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000566p.txt
_cod_data_source_block           s92-2
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7009385
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.28316(4) 0.16386(2) 0.62163(3) 0.03021(17) Uani 1 d . . .
Zn2 Zn 0.38458(4) 0.24749(3) 0.76415(3) 0.03359(18) Uani 1 d . . .
Zn3 Zn 0.28516(4) 0.32480(2) 0.61248(3) 0.03024(17) Uani 1 d . . .
O1 O 0.2673(3) 0.24279(14) 0.57395(19) 0.0326(8) Uani 1 d D . .
H1 H 0.262(3) 0.2349(19) 0.5324(12) 0.019(14) Uiso 1 d D . .
O2 O 0.3102(3) 0.17442(16) 0.72237(18) 0.0350(8) Uani 1 d D . .
H2 H 0.334(3) 0.1428(15) 0.744(2) 0.034(16) Uiso 1 d D . .
O3 O 0.3149(3) 0.31704(19) 0.7137(2) 0.0383(10) Uani 1 d . . .
H3 H 0.318(5) 0.346(3) 0.733(3) 0.06(2) Uiso 1 d . . .
N11 N 1.1485(3) 0.11464(17) 0.5939(2) 0.0293(9) Uani 1 d . . .
N12 N 0.4016(3) 0.11833(18) 0.5928(2) 0.0312(10) Uani 1 d . . .
N21 N 0.8931(3) 0.24833(17) 0.3679(2) 0.0346(10) Uani 1 d . . .
N22 N 0.5298(3) 0.24234(18) 0.7457(2) 0.0327(10) Uani 1 d . . .
N31 N 1.1504(3) 0.37327(17) 0.5809(2) 0.0302(10) Uani 1 d . . .
N32 N 0.4067(3) 0.36674(18) 0.5843(2) 0.0305(10) Uani 1 d . . .
C101 C 1.0918(4) 0.1150(2) 0.5268(3) 0.0299(12) Uani 1 d . . .
H101 H 1.1197 0.1352 0.4920 0.017 Uiso 1 calc R . .
C102 C 0.9949(4) 0.0875(2) 0.5062(3) 0.0335(12) Uani 1 d . . .
H102 H 0.9570 0.0894 0.4582 0.036(14) Uiso 1 calc R . .
C103 C 0.9525(4) 0.0567(2) 0.5555(3) 0.0317(12) Uani 1 d . . .
C104 C 1.0134(4) 0.0566(2) 0.6251(3) 0.0429(14) Uani 1 d . . .
H104 H 0.9884 0.0364 0.6611 0.042(14) Uiso 1 calc R . .
C105 C 1.1078(4) 0.0853(2) 0.6412(3) 0.0401(13) Uani 1 d . . .
H105 H 1.1472 0.0844 0.6890 0.050 Uiso 1 calc R . .
C106 C 0.8478(3) 0.0258(2) 0.5351(3) 0.0335(12) Uani 1 d . . .
H10A H 0.8536 -0.0160 0.5563 0.020(11) Uiso 1 calc R . .
H10B H 0.8276 0.0209 0.4831 0.037(14) Uiso 1 calc R . .
C107 C 0.7617(3) 0.0612(2) 0.5585(3) 0.0368(13) Uani 1 d . . .
H10C H 0.7533 0.1027 0.5364 0.020(11) Uiso 1 calc R . .
H10D H 0.7810 0.0666 0.6105 0.029(13) Uiso 1 calc R . .
C108 C 0.6587(3) 0.0255(2) 0.5366(3) 0.0416(14) Uani 1 d . . .
H10E H 0.6413 0.0194 0.4847 0.042(15) Uiso 1 calc R . .
H10F H 0.6681 -0.0159 0.5590 0.049(16) Uiso 1 calc R . .
C109 C 0.5689(3) 0.0576(2) 0.5569(3) 0.0349(13) Uani 1 d . . .
C110 C 0.5194(4) 0.1080(2) 0.5175(3) 0.0416(14) Uani 1 d . . .
H110 H 0.5421 0.1225 0.4776 0.022(12) Uiso 1 calc R . .
C111 C 0.4370(4) 0.1364(2) 0.5377(3) 0.0371(13) Uani 1 d . . .
H111 H 0.4040 0.1705 0.5107 0.028(13) Uiso 1 calc R . .
C112 C 0.4493(4) 0.0708(2) 0.6305(3) 0.0368(13) Uani 1 d . . .
H112 H 0.4250 0.0574 0.6703 0.032(13) Uiso 1 calc R . .
C113 C 0.5327(4) 0.0400(2) 0.6144(3) 0.0350(12) Uani 1 d . . .
H113 H 0.5650 0.0067 0.6432 0.070(19) Uiso 1 calc R . .
C201 C 0.9847(4) 0.2502(2) 0.4165(3) 0.0355(12) Uani 1 d . . .
H201 H 1.0473 0.2529 0.4005 0.027 Uiso 1 calc R . .
C202 C 0.9928(4) 0.2486(2) 0.4878(3) 0.0372(13) Uani 1 d . . .
H202 H 1.0595 0.2504 0.5201 0.044(15) Uiso 1 calc R . .
C203 C 0.9030(4) 0.2442(2) 0.5123(3) 0.0347(12) Uani 1 d . . .
C204 C 0.8070(4) 0.2421(3) 0.4619(3) 0.0509(16) Uani 1 d . . .
H204 H 0.7434 0.2391 0.4767 0.08(2) Uiso 1 calc R . .
C205 C 0.8052(4) 0.2446(2) 0.3905(3) 0.0477(15) Uani 1 d . . .
H205 H 0.7398 0.2435 0.3568 0.049 Uiso 1 calc R . .
C206 C 0.9129(4) 0.2404(3) 0.5910(3) 0.0472(15) Uani 1 d . . .
H20A H 0.9502 0.2017 0.6087 0.055(17) Uiso 1 calc R . .
H20B H 0.9570 0.2753 0.6138 0.069(19) Uiso 1 calc R . .
C207 C 0.8117(4) 0.2419(2) 0.6141(3) 0.0399(13) Uani 1 d . . .
H20C H 0.7670 0.2072 0.5915 0.035(13) Uiso 1 calc R . .
H20D H 0.7745 0.2809 0.5976 0.034(13) Uiso 1 calc R . .
C208 C 0.8282(4) 0.2371(3) 0.6948(3) 0.0455(15) Uani 1 d . . .
H20E H 0.8650 0.1981 0.7118 0.051(16) Uiso 1 calc R . .
H20F H 0.8722 0.2720 0.7179 0.025(12) Uiso 1 calc R . .
C209 C 0.7253(4) 0.2387(2) 0.7144(3) 0.0367(13) Uani 1 d . . .
C210 C 0.6755(4) 0.1855(3) 0.7282(3) 0.0387(13) Uani 1 d . . .
H210 H 0.7084 0.1466 0.7270 0.048(15) Uiso 1 calc R . .
C211 C 0.5803(4) 0.1883(2) 0.7434(3) 0.0363(13) Uani 1 d . . .
H211 H 0.5480 0.1509 0.7526 0.026(12) Uiso 1 calc R . .
C212 C 0.5762(4) 0.2946(2) 0.7314(2) 0.0334(12) Uani 1 d . . .
H212 H 0.5411 0.3330 0.7318 0.050(16) Uiso 1 calc R . .
C213 C 0.6731(4) 0.2940(3) 0.7160(3) 0.0437(14) Uani 1 d . . .
H213 H 0.7041 0.3317 0.7065 0.051(16) Uiso 1 calc R . .
C301 C 1.1027(4) 0.3815(2) 0.5125(3) 0.0340(12) Uani 1 d . . .
H301 H 1.1371 0.3681 0.4775 0.051 Uiso 1 calc R . .
C302 C 1.0054(4) 0.4089(2) 0.4912(3) 0.0344(12) Uani 1 d . . .
H302 H 0.9737 0.4130 0.4422 0.030(13) Uiso 1 calc R . .
C303 C 0.9544(3) 0.4300(2) 0.5401(3) 0.0305(12) Uani 1 d . . .
C304 C 1.0051(4) 0.4214(2) 0.6113(3) 0.0398(13) Uani 1 d . . .
H304 H 0.9731 0.4350 0.6475 0.051(16) Uiso 1 calc R . .
C305 C 1.1005(4) 0.3936(2) 0.6284(3) 0.0386(13) Uani 1 d . . .
H305 H 1.1335 0.3884 0.6771 0.025 Uiso 1 calc R . .
C306 C 0.8495(3) 0.4605(2) 0.5202(3) 0.0391(14) Uani 1 d . . .
H30A H 0.8301 0.4668 0.4683 0.048(16) Uiso 1 calc R . .
H30B H 0.8546 0.5017 0.5428 0.046(15) Uiso 1 calc R . .
C307 C 0.7630(3) 0.4237(2) 0.5416(3) 0.0362(13) Uani 1 d . . .
H30C H 0.7557 0.3828 0.5181 0.029(12) Uiso 1 calc R . .
H30D H 0.7817 0.4169 0.5934 0.027(13) Uiso 1 calc R . .
C308 C 0.6595(3) 0.4586(2) 0.5205(3) 0.0403(14) Uani 1 d . . .
H30E H 0.6689 0.5005 0.5416 0.036(14) Uiso 1 calc R . .
H30F H 0.6397 0.4634 0.4685 0.059(18) Uiso 1 calc R . .
C309 C 0.5725(4) 0.4266(2) 0.5438(3) 0.0361(13) Uani 1 d . . .
C310 C 0.5344(4) 0.4471(2) 0.6003(3) 0.0400(14) Uani 1 d . . .
H310 H 0.5654 0.4819 0.6270 0.045(15) Uiso 1 calc R . .
C311 C 0.5258(4) 0.3741(2) 0.5093(3) 0.0420(14) Uani 1 d . . .
H311 H 0.5493 0.3578 0.4705 0.026(12) Uiso 1 calc R . .
C312 C 0.4513(4) 0.4170(2) 0.6178(3) 0.0426(14) Uani 1 d . . .
H312 H 0.4249 0.4330 0.6555 0.037(14) Uiso 1 calc R . .
C313 C 0.4452(4) 0.3457(2) 0.5312(3) 0.0438(14) Uani 1 d . . .
H313 H 0.4156 0.3092 0.5073 0.021(11) Uiso 1 calc R . .
N1 N 0.1285(4) 0.0921(2) 0.3352(3) 0.0523(13) Uani 1 d . . .
O4 O 0.0533(3) 0.11220(18) 0.3583(2) 0.0558(11) Uani 1 d . . .
O5 O 0.2204(3) 0.11046(18) 0.3645(2) 0.0597(11) Uani 1 d . . .
O6 O 0.1140(4) 0.0547(2) 0.2862(2) 0.0736(13) Uani 1 d . . .
N2 N 0.6067(5) 0.0941(3) 0.3332(3) 0.0728(17) Uani 1 d . . .
O7 O 0.6943(4) 0.1073(2) 0.3742(3) 0.0963(17) Uani 1 d . . .
O8 O 0.6024(4) 0.0544(2) 0.2868(2) 0.0773(14) Uani 1 d . . .
O9 O 0.5245(4) 0.1216(2) 0.3394(3) 0.0890(16) Uani 1 d . . .
N3 N 0.3230(4) 0.3643(2) 0.3672(2) 0.0478(12) Uani 1 d . . .
O10 O 0.2465(3) 0.37518(19) 0.3930(2) 0.0581(11) Uani 1 d . . .
O11 O 0.3603(3) 0.31004(17) 0.36983(19) 0.0479(10) Uani 1 d . . .
O12 O 0.3610(3) 0.40656(19) 0.3370(2) 0.0686(12) Uani 1 d . . .
O13 O 0.2388(3) 0.22633(19) 0.4292(2) 0.0529(10) Uani 1 d G . .
H13A H 0.1734 0.2357 0.4182 0.079 Uiso 1 d G . .
H13B H 0.2687 0.2518 0.4082 0.079 Uiso 1 d G . .
O14 O 0.1029(3) 0.4601(2) 0.3054(3) 0.0581(11) Uani 1 d G . .
H14A H 0.1221 0.4923 0.2859 0.049(19) Uiso 1 d G . .
H14B H 0.1577 0.4445 0.3304 0.09(3) Uiso 1 d G . .
O15 O 0.3377(4) 0.0708(2) 0.2494(2) 0.0756(13) Uani 1 d G . .
H15A H 0.2815 0.0730 0.2643 0.113 Uiso 1 d G . .
H15B H 0.3861 0.0845 0.2821 0.113 Uiso 1 d G . .
O16 O 0.5542(3) 0.2505(2) 0.3648(3) 0.0857(16) Uani 1 d G . .
H16A H 0.5021 0.2749 0.3631 0.129 Uiso 1 d G . .
H16B H 0.5383 0.2168 0.3808 0.129 Uiso 1 d G . .
O17 O 0.8448(3) 0.0758(2) 0.2921(2) 0.0648(12) Uani 1 d G . .
H17A H 0.9089 0.0836 0.3127 0.097 Uiso 1 d G . .
H17A H 0.8141 0.0684 0.3243 0.097 Uiso 1 d G . .
O18 O 0.4005(4) 0.07905(18) 0.8063(2) 0.0531(10) Uani 1 d G . .
H18A H 0.4591 0.0606 0.8087 0.07(2) Uiso 1 d G . .
H18B H 0.3571 0.0514 0.8093 0.029(15) Uiso 1 d G . .
O19 O 0.2270(3) 0.0120(2) 0.8185(2) 0.0694(12) Uani 1 d G . .
H19A H 0.2097 -0.0137 0.7840 0.104 Uiso 1 d G . .
H19B H 0.1746 0.0346 0.8166 0.104 Uiso 1 d G . .
O20 O 0.0982(5) 0.1923(3) 0.7445(4) 0.0714(19) Uani 0.67 d PG . .
H20A H 0.1609 0.1842 0.7415 0.107 Uiso 0.67 d PG . .
H20B H 0.1031 0.2210 0.7741 0.107 Uiso 0.67 d PG . .
O21 O 0.0697(5) 0.0959(8) 0.8213(4) 0.101(4) Uani 0.88(3) d PG A 1
H21A H 0.0046 0.1028 0.8185 0.151 Uiso 0.88(3) d PG A 1
H21B H 0.0725 0.0629 0.7991 0.151 Uiso 0.88(3) d PG A 1
O21' O 0.060(4) 0.1305(7) 0.818(3) 0.082(18) Uani 0.12(3) d PG 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'
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
O2 Zn1 O1 110.98(15) . . ?
O2 Zn1 N11 105.71(15) . 1_455 ?
O1 Zn1 N11 110.47(15) . 1_455 ?
O2 Zn1 N12 111.88(15) . . ?
O1 Zn1 N12 107.30(16) . . ?
N11 Zn1 N12 110.55(15) 1_455 . ?
O3 Zn2 O2 107.20(17) . . ?
O3 Zn2 N21 112.90(17) . 4_566 ?
O2 Zn2 N21 111.24(15) . 4_566 ?
O3 Zn2 N22 107.97(16) . . ?
O2 Zn2 N22 106.50(15) . . ?
N21 Zn2 N22 110.74(16) 4_566 . ?
O1 Zn3 O3 107.21(16) . . ?
O1 Zn3 N31 110.11(15) . 1_455 ?
O3 Zn3 N31 107.79(16) . 1_455 ?
O1 Zn3 N32 109.80(15) . . ?
O3 Zn3 N32 109.66(16) . . ?
N31 Zn3 N32 112.13(15) 1_455 . ?
Zn3 O1 Zn1 129.8(2) . . ?
Zn3 O1 H1 124(3) . . ?
Zn1 O1 H1 106(3) . . ?
Zn1 O2 Zn2 118.56(18) . . ?
Zn1 O2 H2 112(3) . . ?
Zn2 O2 H2 112(3) . . ?
Zn2 O3 Zn3 123.5(2) . . ?
Zn2 O3 H3 116(5) . . ?
Zn3 O3 H3 116(5) . . ?
C105 N11 C101 117.1(4) . . ?
C105 N11 Zn1 122.4(3) . 1_655 ?
C101 N11 Zn1 120.2(3) . 1_655 ?
C111 N12 C112 117.6(4) . . ?
C111 N12 Zn1 121.4(3) . . ?
C112 N12 Zn1 120.9(3) . . ?
C205 N21 C201 118.2(5) . . ?
C205 N21 Zn2 119.5(3) . 4_665 ?
C201 N21 Zn2 122.3(3) . 4_665 ?
C212 N22 C211 118.0(4) . . ?
C212 N22 Zn2 118.9(3) . . ?
C211 N22 Zn2 123.0(3) . . ?
C305 N31 C301 117.0(4) . . ?
C305 N31 Zn3 120.1(3) . 1_655 ?
C301 N31 Zn3 122.6(3) . 1_655 ?
C312 N32 C313 117.0(4) . . ?
C312 N32 Zn3 121.2(3) . . ?
C313 N32 Zn3 121.8(3) . . ?
N11 C101 C102 122.7(4) . . ?
N11 C101 H101 118.6 . . ?
C102 C101 H101 118.6 . . ?
C101 C102 C103 120.2(5) . . ?
C101 C102 H102 119.9 . . ?
C103 C102 H102 119.9 . . ?
C102 C103 C104 116.0(4) . . ?
C102 C103 C106 121.8(4) . . ?
C104 C103 C106 122.1(5) . . ?
C105 C104 C103 120.2(5) . . ?
C105 C104 H104 119.9 . . ?
C103 C104 H104 119.9 . . ?
N11 C105 C104 123.7(5) . . ?
N11 C105 H105 118.2 . . ?
C104 C105 H105 118.2 . . ?
C103 C106 C107 113.6(4) . . ?
C103 C106 H10A 108.8 . . ?
C107 C106 H10A 108.8 . . ?
C103 C106 H10B 108.8 . . ?
C107 C106 H10B 108.8 . . ?
H10A C106 H10B 107.7 . . ?
C106 C107 C108 109.6(4) . . ?
C106 C107 H10C 109.8 . . ?
C108 C107 H10C 109.8 . . ?
C106 C107 H10D 109.8 . . ?
C108 C107 H10D 109.8 . . ?
H10C C107 H10D 108.2 . . ?
C109 C108 C107 113.1(4) . . ?
C109 C108 H10E 109.0 . . ?
C107 C108 H10E 109.0 . . ?
C109 C108 H10F 109.0 . . ?
C107 C108 H10F 109.0 . . ?
H10E C108 H10F 107.8 . . ?
C113 C109 C110 117.2(5) . . ?
C113 C109 C108 122.3(5) . . ?
C110 C109 C108 120.5(5) . . ?
C111 C110 C109 118.9(5) . . ?
C111 C110 H110 120.6 . . ?
C109 C110 H110 120.6 . . ?
N12 C111 C110 123.4(5) . . ?
N12 C111 H111 118.3 . . ?
C110 C111 H111 118.3 . . ?
N12 C112 C113 122.8(5) . . ?
N12 C112 H112 118.6 . . ?
C113 C112 H112 118.6 . . ?
C109 C113 C112 120.1(5) . . ?
C109 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
N21 C201 C202 123.5(5) . . ?
N21 C201 H201 118.2 . . ?
C202 C201 H201 118.2 . . ?
C201 C202 C203 119.2(5) . . ?
C201 C202 H202 120.4 . . ?
C203 C202 H202 120.4 . . ?
C202 C203 C204 117.7(5) . . ?
C202 C203 C206 118.8(5) . . ?
C204 C203 C206 123.5(5) . . ?
C205 C204 C203 119.7(5) . . ?
C205 C204 H204 120.2 . . ?
C203 C204 H204 120.2 . . ?
N21 C205 C204 121.7(5) . . ?
N21 C205 H205 119.2 . . ?
C204 C205 H205 119.2 . . ?
C207 C206 C203 115.8(5) . . ?
C207 C206 H20A 108.3 . . ?
C203 C206 H20A 108.3 . . ?
C207 C206 H20B 108.3 . . ?
C203 C206 H20B 108.3 . . ?
H20A C206 H20B 107.4 . . ?
C206 C207 C208 112.7(4) . . ?
C206 C207 H20C 109.0 . . ?
C208 C207 H20C 109.0 . . ?
C206 C207 H20D 109.0 . . ?
C208 C207 H20D 109.0 . . ?
H20C C207 H20D 107.8 . . ?
C209 C208 C207 110.2(4) . . ?
C209 C208 H20E 109.6 . . ?
C207 C208 H20E 109.6 . . ?
C209 C208 H20F 109.6 . . ?
C207 C208 H20F 109.6 . . ?
H20E C208 H20F 108.1 . . ?
C210 C209 C213 117.0(5) . . ?
C210 C209 C208 122.2(5) . . ?
C213 C209 C208 120.8(5) . . ?
C211 C210 C209 120.9(5) . . ?
C211 C210 H210 119.6 . . ?
C209 C210 H210 119.6 . . ?
N22 C211 C210 122.2(5) . . ?
N22 C211 H211 118.9 . . ?
C210 C211 H211 118.9 . . ?
N22 C212 C213 121.7(5) . . ?
N22 C212 H212 119.1 . . ?
C213 C212 H212 119.1 . . ?
C212 C213 C209 120.2(5) . . ?
C212 C213 H213 119.9 . . ?
C209 C213 H213 119.9 . . ?
N31 C301 C302 122.4(5) . . ?
N31 C301 H301 118.8 . . ?
C302 C301 H301 118.8 . . ?
C303 C302 C301 120.5(5) . . ?
C303 C302 H302 119.8 . . ?
C301 C302 H302 119.8 . . ?
C302 C303 C304 116.6(4) . . ?
C302 C303 C306 122.9(5) . . ?
C304 C303 C306 120.5(5) . . ?
C305 C304 C303 119.6(5) . . ?
C305 C304 H304 120.2 . . ?
C303 C304 H304 120.2 . . ?
N31 C305 C304 123.8(5) . . ?
N31 C305 H305 118.1 . . ?
C304 C305 H305 118.1 . . ?
C303 C306 C307 113.7(4) . . ?
C303 C306 H30A 108.8 . . ?
C307 C306 H30A 108.8 . . ?
C303 C306 H30B 108.8 . . ?
C307 C306 H30B 108.8 . . ?
H30A C306 H30B 107.7 . . ?
C308 C307 C306 110.1(4) . . ?
C308 C307 H30C 109.6 . . ?
C306 C307 H30C 109.6 . . ?
C308 C307 H30D 109.6 . . ?
C306 C307 H30D 109.6 . . ?
H30C C307 H30D 108.1 . . ?
C309 C308 C307 112.7(4) . . ?
C309 C308 H30E 109.0 . . ?
C307 C308 H30E 109.0 . . ?
C309 C308 H30F 109.0 . . ?
C307 C308 H30F 109.0 . . ?
H30E C308 H30F 107.8 . . ?
C310 C309 C311 116.4(5) . . ?
C310 C309 C308 122.7(5) . . ?
C311 C309 C308 121.0(5) . . ?
C312 C310 C309 120.1(5) . . ?
C312 C310 H310 119.9 . . ?
C309 C310 H310 119.9 . . ?
C313 C311 C309 120.1(5) . . ?
C313 C311 H311 120.0 . . ?
C309 C311 H311 120.0 . . ?
N32 C312 C310 123.1(5) . . ?
N32 C312 H312 118.4 . . ?
C310 C312 H312 118.4 . . ?
N32 C313 C311 123.3(5) . . ?
N32 C313 H313 118.4 . . ?
C311 C313 H313 118.4 . . ?
O6 N1 O4 121.1(5) . . ?
O6 N1 O5 120.6(5) . . ?
O4 N1 O5 118.4(5) . . ?
O8 N2 O9 120.4(7) . . ?
O8 N2 O7 119.4(7) . . ?
O9 N2 O7 120.3(7) . . ?
O10 N3 O12 120.0(5) . . ?
O10 N3 O11 120.0(5) . . ?
O12 N3 O11 119.9(5) . . ?
H13A O13 H13B 106.3 . . ?
H14A O14 H14B 106.3 . . ?
H15A O15 H15B 106.3 . . ?
H16A O16 H16B 106.4 . . ?
H17A O17 H17A 106.4 . . ?
H18A O18 H18B 106.3 . . ?
H19A O19 H19B 106.4 . . ?
H20A O20 H20B 106.4 . . ?
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 O2 1.922(3) . ?
Zn1 O1 1.931(3) . ?
Zn1 N11 2.027(4) 1_455 ?
Zn1 N12 2.033(4) . ?
Zn2 O3 1.908(4) . ?
Zn2 O2 1.934(3) . ?
Zn2 N21 2.000(4) 4_566 ?
Zn2 N22 2.031(4) . ?
Zn3 O1 1.919(3) . ?
Zn3 O3 1.922(4) . ?
Zn3 N31 2.025(4) 1_455 ?
Zn3 N32 2.026(4) . ?
O1 H1 0.813(19) . ?
O2 H2 0.827(19) . ?
O3 H3 0.73(5) . ?
N11 C105 1.332(6) . ?
N11 C101 1.340(6) . ?
N11 Zn1 2.027(4) 1_655 ?
N12 C111 1.327(6) . ?
N12 C112 1.331(6) . ?
N21 C205 1.334(6) . ?
N21 C201 1.344(6) . ?
N21 Zn2 2.000(4) 4_665 ?
N22 C212 1.346(6) . ?
N22 C211 1.352(6) . ?
N31 C305 1.331(6) . ?
N31 C301 1.341(6) . ?
N31 Zn3 2.025(4) 1_655 ?
N32 C312 1.330(6) . ?
N32 C313 1.337(6) . ?
C101 C102 1.377(6) . ?
C101 H101 0.9500 . ?
C102 C103 1.389(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.400(7) . ?
C103 C106 1.498(6) . ?
C104 C105 1.357(6) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C107 1.524(6) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C107 C108 1.529(6) . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C108 C109 1.504(6) . ?
C108 H10E 0.9900 . ?
C108 H10F 0.9900 . ?
C109 C113 1.372(7) . ?
C109 C110 1.400(7) . ?
C110 C111 1.383(6) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 C113 1.382(6) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C201 C202 1.368(7) . ?
C201 H201 0.9500 . ?
C202 C203 1.379(7) . ?
C202 H202 0.9500 . ?
C203 C204 1.402(7) . ?
C203 C206 1.509(7) . ?
C204 C205 1.387(8) . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
C206 C207 1.504(7) . ?
C206 H20A 0.9900 . ?
C206 H20B 0.9900 . ?
C207 C208 1.539(7) . ?
C207 H20C 0.9900 . ?
C207 H20D 0.9900 . ?
C208 C209 1.491(7) . ?
C208 H20E 0.9900 . ?
C208 H20F 0.9900 . ?
C209 C210 1.382(7) . ?
C209 C213 1.385(7) . ?
C210 C211 1.355(6) . ?
C210 H210 0.9500 . ?
C211 H211 0.9500 . ?
C212 C213 1.378(7) . ?
C212 H212 0.9500 . ?
C213 H213 0.9500 . ?
C301 C302 1.380(6) . ?
C301 H301 0.9500 . ?
C302 C303 1.369(6) . ?
C302 H302 0.9500 . ?
C303 C304 1.400(7) . ?
C303 C306 1.494(6) . ?
C304 C305 1.360(6) . ?
C304 H304 0.9500 . ?
C305 H305 0.9500 . ?
C306 C307 1.527(6) . ?
C306 H30A 0.9900 . ?
C306 H30B 0.9900 . ?
C307 C308 1.526(6) . ?
C307 H30C 0.9900 . ?
C307 H30D 0.9900 . ?
C308 C309 1.498(6) . ?
C308 H30E 0.9900 . ?
C308 H30F 0.9900 . ?
C309 C310 1.386(7) . ?
C309 C311 1.387(7) . ?
C310 C312 1.383(7) . ?
C310 H310 0.9500 . ?
C311 C313 1.378(7) . ?
C311 H311 0.9500 . ?
C312 H312 0.9500 . ?
C313 H313 0.9500 . ?
N1 O6 1.230(6) . ?
N1 O4 1.259(5) . ?
N1 O5 1.272(5) . ?
N2 O8 1.238(7) . ?
N2 O9 1.266(6) . ?
N2 O7 1.267(7) . ?
N3 O10 1.249(5) . ?
N3 O12 1.255(5) . ?
N3 O11 1.269(5) . ?
O13 H13A 0.8596 . ?
O13 H13B 0.8387 . ?
O14 H14A 0.8594 . ?
O14 H14B 0.8389 . ?
O15 H15A 0.8598 . ?
O15 H15B 0.8388 . ?
O16 H16A 0.8597 . ?
O16 H16B 0.8380 . ?
O17 H17A 0.8592 . ?
O17 H17A 0.8390 . ?
O18 H18A 0.8595 . ?
O18 H18B 0.8393 . ?
O19 H19A 0.8594 . ?
O19 H19B 0.8383 . ?
O20 H20A 0.8593 . ?
O20 H20B 0.8393 . ?
O21 H21A 0.8596 . ?
O21 H21B 0.8384 . ?
O21' H21A 0.9493 . ?
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
O1 H1 O13 0.813(19) 1.97(2) 2.776(5) 172(4) .
O2 H2 O18 0.827(19) 1.90(2) 2.723(5) 171(5) .
O13 H13B O11 0.84 2.01 2.839(5) 171.1 .
O14 H14B O10 0.84 2.10 2.883(6) 154.9 .
O15 H15A O6 0.86 2.38 3.212(6) 164.3 .
O15 H15A O5 0.86 2.42 3.132(6) 140.4 .
O15 H15B O9 0.84 2.06 2.874(7) 164.0 .
O16 H16A O11 0.86 2.05 2.881(6) 162.9 .
O16 H16B O9 0.84 2.20 2.842(8) 133.0 .
O17 H17A O7 0.84 2.21 2.909(7) 141.3 .
O18 H18B O19 0.84 1.96 2.763(6) 160.2 .
O19 H19B O21 0.84 1.93 2.762(13) 170.8 .
O19 H19B O21' 0.84 2.57 3.37(4) 161.5 .
O20 H20A O2 0.86 2.10 2.948(7) 171.5 .
O20 H20B O16 0.84 2.11 2.830(9) 143.5 4_566
O21 H21A O12 0.86 2.02 2.837(7) 159.2 4_566
O19 H19A O17 0.86 2.00 2.856(6) 173.4 3_656
O18 H18A O14 0.86 1.96 2.800(6) 164.7 4_666
O3 H3 O17 0.73(5) 2.03(5) 2.753(6) 173(6) 4_566
O14 H14A O15 0.86 1.95 2.807(6) 173.3 2
O17 H17A O4 0.86 1.99 2.850(5) 173.2 1_655
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
C103 C106 C107 C108 -179.0(4) . . . . ?
C106 C107 C108 C109 -179.3(5) . . . . ?
C203 C206 C207 C208 179.4(4) . . . . ?
C206 C207 C208 C209 -179.9(4) . . . . ?
C303 C306 C307 C308 179.0(5) . . . . ?
C306 C307 C308 C309 -176.7(5) . . . . ?
