#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:29:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180396 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/65/7206563.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_7206563
loop_
_publ_author_name
'Yang, Ping'
'Zhou, Hai-Yun'
'Zhang, Kun'
'Ye, Bao-Hui'
_publ_section_title
;
 Confinement of unprecedented tetrahedral water tetramers inside 1D
 hydrophobic channels of metal--organic framework hosts
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5658
_journal_paper_doi               10.1039/c1ce05606a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         '3(C68 H52 N8 O8 Zn2), 13(H2 O)'
_chemical_formula_sum            'C204 H182 N24 O37 Zn6'
_chemical_formula_weight         3953.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   23.2562(6)
_cell_length_b                   23.2562(6)
_cell_length_c                   62.035(2)
_cell_measurement_temperature    293(2)
_cell_volume                     29056.6(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0746
_diffrn_reflns_av_sigmaI/netI    0.1150
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            26349
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.8047
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12300
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         12366
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1818
_refine_ls_R_factor_gt           0.0685
_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)+(0.1101P)²+0.0100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.2321
_reflns_number_gt                4833
_reflns_number_total             12366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05606a.txt
_cod_data_source_block           znl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        29056.6(15)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7206563
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C1 C 0.7933(4) 0.3327(5) -0.14270(11) 0.104(4) Uani 1 1 d .
H1A H 0.7711 0.3576 -0.1403 0.156 Uiso 1 1 calc R
H1B H 0.7659 0.2881 -0.1375 0.156 Uiso 1 1 calc R
H1C H 0.8013 0.3317 -0.1578 0.156 Uiso 1 1 calc R
C2 C 0.8576(4) 0.3646(4) -0.13090(9) 0.060(2) Uani 1 1 d .
C3 C 0.8579(4) 0.3461(3) -0.10929(9) 0.0564(19) Uani 1 1 d .
H3 H 0.8171 0.3151 -0.1035 0.068 Uiso 1 1 calc R
C4 C 0.9129(3) 0.3693(3) -0.09564(9) 0.0458(16) Uani 1 1 d .
C5 C 0.9055(3) 0.3482(3) -0.07245(9) 0.0485(17) Uani 1 1 d .
C6 C 0.8442(4) 0.3077(4) -0.06289(10) 0.073(2) Uani 1 1 d .
H6 H 0.8061 0.2910 -0.0713 0.088 Uiso 1 1 calc R
C7 C 0.8379(4) 0.2914(4) -0.04117(9) 0.075(2) Uani 1 1 d .
H7 H 0.7964 0.2633 -0.0352 0.090 Uiso 1 1 calc R
C8 C 0.8945(4) 0.3177(4) -0.02863(9) 0.0505(18) Uani 1 1 d .
C9 C 0.9570(4) 0.3568(4) -0.03762(10) 0.062(2) Uani 1 1 d .
H9 H 0.9953 0.3725 -0.0294 0.074 Uiso 1 1 calc R
C10 C 0.9600(4) 0.3718(4) -0.05952(10) 0.060(2) Uani 1 1 d .
H10 H 1.0014 0.3993 -0.0656 0.072 Uiso 1 1 calc R
C11 C 0.8563(4) 0.2403(4) 0.00261(9) 0.0556(19) Uani 1 1 d .
H11 H 0.8406 0.2021 -0.0057 0.067 Uiso 1 1 calc R
C12 C 0.8798(4) 0.3059(4) 0.02942(10) 0.055(2) Uani 1 1 d .
C13 C 0.8871(4) 0.3346(4) 0.05004(11) 0.065(2) Uani 1 1 d .
H13 H 0.8723 0.3084 0.0624 0.077 Uiso 1 1 calc R
C14 C 0.9164(4) 0.4018(5) 0.05125(12) 0.076(3) Uani 1 1 d .
H14 H 0.9211 0.4217 0.0646 0.092 Uiso 1 1 calc R
C15 C 0.9399(4) 0.4418(4) 0.03271(12) 0.083(3) Uani 1 1 d .
H15 H 0.9603 0.4876 0.0342 0.099 Uiso 1 1 calc R
C16 C 0.9335(4) 0.4153(4) 0.01225(11) 0.072(2) Uani 1 1 d .
H16 H 0.9486 0.4417 0.0000 0.086 Uiso 1 1 calc R
C17 C 0.9031(4) 0.3466(4) 0.01139(9) 0.0499(19) Uani 1 1 d .
C18 C 0.8590(4) -0.0306(4) 0.22463(12) 0.094(3) Uani 1 1 d .
H18A H 0.8508 -0.0168 0.2383 0.141 Uiso 1 1 calc R
H18B H 0.8887 0.0079 0.2164 0.141 Uiso 1 1 calc R
H18C H 0.8786 -0.0579 0.2268 0.141 Uiso 1 1 calc R
C19 C 0.7934(4) -0.0701(4) 0.21247(10) 0.062(2) Uani 1 1 d .
C20 C 0.7913(4) -0.0520(3) 0.19083(9) 0.062(2) Uani 1 1 d .
H20 H 0.8308 -0.0187 0.1849 0.075 Uiso 1 1 calc R
C21 C 0.7355(4) -0.0793(4) 0.17755(9) 0.0551(19) Uani 1 1 d .
C22 C 0.7435(3) -0.0563(3) 0.15454(9) 0.0460(17) Uani 1 1 d .
C23 C 0.7944(4) -0.0532(4) 0.14181(10) 0.075(2) Uani 1 1 d .
H23 H 0.8260 -0.0615 0.1480 0.090 Uiso 1 1 calc R
C24 C 0.7986(4) -0.0377(5) 0.11984(10) 0.087(3) Uani 1 1 d .
H24 H 0.8317 -0.0374 0.1113 0.105 Uiso 1 1 calc R
C25 C 0.7533(4) -0.0231(4) 0.11097(9) 0.0530(19) Uani 1 1 d .
C26 C 0.7025(4) -0.0265(4) 0.12321(9) 0.054(2) Uani 1 1 d .
H26 H 0.6715 -0.0170 0.1172 0.065 Uiso 1 1 calc R
C27 C 0.6984(4) -0.0445(4) 0.14492(9) 0.0514(19) Uani 1 1 d .
H27 H 0.6630 -0.0485 0.1531 0.062 Uiso 1 1 calc R
C28 C 0.7665(4) 0.0519(4) 0.08044(9) 0.0553(19) Uani 1 1 d .
H28 H 0.7688 0.0857 0.0891 0.066 Uiso 1 1 calc R
C29 C 0.7664(4) -0.0042(4) 0.05298(9) 0.0498(19) Uani 1 1 d .
C30 C 0.7670(4) -0.0279(4) 0.03236(11) 0.066(2) Uani 1 1 d .
H30 H 0.7708 -0.0027 0.0202 0.079 Uiso 1 1 calc R
C31 C 0.7617(4) -0.0896(4) 0.03038(11) 0.075(3) Uani 1 1 d .
H31 H 0.7632 -0.1058 0.0168 0.090 Uiso 1 1 calc R
C32 C 0.7543(4) -0.1278(4) 0.04875(12) 0.077(2) Uani 1 1 d .
H32 H 0.7516 -0.1688 0.0470 0.092 Uiso 1 1 calc R
C33 C 0.7509(4) -0.1069(4) 0.06934(11) 0.070(2) Uani 1 1 d .
H33 H 0.7447 -0.1332 0.0814 0.084 Uiso 1 1 calc R
C34 C 0.7572(4) -0.0445(4) 0.07100(10) 0.0516(19) Uani 1 1 d .
C35 C 0.9605(5) 0.0952(6) 0.02636(12) 0.113(4) Uani 1 1 d .
H35A H 0.9325 0.0479 0.0259 0.169 Uiso 1 1 calc R
H35B H 1.0006 0.1063 0.0340 0.169 Uiso 1 1 calc R
H35C H 0.9713 0.1122 0.0119 0.169 Uiso 1 1 calc R
C36 C 0.9245(4) 0.1259(4) 0.03778(10) 0.069(2) Uani 1 1 d .
C37 C 0.9421(4) 0.1456(4) 0.05954(10) 0.074(2) Uani 1 1 d .
H37 H 0.9723 0.1356 0.0659 0.089 Uiso 1 1 calc R
C38 C 0.9183(4) 0.1786(4) 0.07238(9) 0.061(2) Uani 1 1 d .
C39 C 0.9419(4) 0.1949(4) 0.09531(10) 0.065(2) Uani 1 1 d .
C40 C 0.9606(4) 0.2564(4) 0.10405(11) 0.075(3) Uani 1 1 d .
H40 H 0.9614 0.2891 0.0952 0.091 Uiso 1 1 calc R
C41 C 0.9782(4) 0.2713(4) 0.12563(10) 0.066(2) Uani 1 1 d .
H41 H 0.9911 0.3133 0.1311 0.079 Uiso 1 1 calc R
C42 C 0.9760(4) 0.2223(4) 0.13857(10) 0.060(2) Uani 1 1 d .
C43 C 0.9566(5) 0.1583(4) 0.13040(11) 0.095(3) Uani 1 1 d .
H43 H 0.9550 0.1256 0.1394 0.114 Uiso 1 1 calc R
C44 C 0.9400(5) 0.1448(5) 0.10871(11) 0.093(3) Uani 1 1 d .
H44 H 0.9278 0.1032 0.1031 0.111 Uiso 1 1 calc R
C45 C 1.0542(4) 0.2812(4) 0.16889(9) 0.0539(19) Uani 1 1 d .
H45 H 1.0889 0.3106 0.1601 0.065 Uiso 1 1 calc R
C46 C 0.9976(4) 0.2296(4) 0.19667(9) 0.0481(18) Uani 1 1 d .
C47 C 0.9731(4) 0.2052(4) 0.21753(10) 0.063(2) Uani 1 1 d .
H47 H 0.9996 0.2240 0.2296 0.075 Uiso 1 1 calc R
C48 C 0.9108(4) 0.1541(4) 0.21952(12) 0.068(2) Uani 1 1 d .
H48 H 0.8944 0.1379 0.2332 0.081 Uiso 1 1 calc R
C49 C 0.8697(4) 0.1245(4) 0.20168(11) 0.076(2) Uani 1 1 d .
H49 H 0.8267 0.0895 0.2037 0.091 Uiso 1 1 calc R
C50 C 0.8926(4) 0.1470(4) 0.18068(12) 0.069(2) Uani 1 1 d .
H50 H 0.8656 0.1279 0.1687 0.082 Uiso 1 1 calc R
C51 C 0.9565(4) 0.1985(4) 0.17878(10) 0.0533(19) Uani 1 1 d .
C52 C 1.3339(5) 0.5417(6) 0.39233(12) 0.113(4) Uani 1 1 d .
H52A H 1.2927 0.5310 0.3854 0.169 Uiso 1 1 calc R
H52B H 1.3632 0.5889 0.3920 0.169 Uiso 1 1 calc R
H52C H 1.3255 0.5266 0.4070 0.169 Uiso 1 1 calc R
C53 C 1.3659(4) 0.5076(4) 0.38042(9) 0.064(2) Uani 1 1 d .
C54 C 1.3464(4) 0.4883(4) 0.35866(9) 0.070(2) Uani 1 1 d .
H54 H 1.3149 0.4976 0.3530 0.084 Uiso 1 1 calc R
C55 C 1.3694(4) 0.4574(4) 0.34500(9) 0.0526(18) Uani 1 1 d .
C56 C 1.3480(3) 0.4446(3) 0.32209(9) 0.0473(17) Uani 1 1 d .
C57 C 1.3087(4) 0.4679(4) 0.31248(10) 0.075(2) Uani 1 1 d .
H57 H 1.2925 0.4899 0.3208 0.090 Uiso 1 1 calc R
C58 C 1.2940(4) 0.4585(4) 0.29068(10) 0.073(2) Uani 1 1 d .
H58 H 1.2677 0.4738 0.2846 0.087 Uiso 1 1 calc R
C59 C 1.3182(4) 0.4265(4) 0.27792(9) 0.058(2) Uani 1 1 d .
C60 C 1.3534(4) 0.4013(4) 0.28709(10) 0.071(3) Uani 1 1 d .
H60 H 1.3669 0.3769 0.2788 0.085 Uiso 1 1 calc R
C61 C 1.3698(4) 0.4118(4) 0.30908(10) 0.069(2) Uani 1 1 d .
H61 H 1.3961 0.3960 0.3150 0.082 Uiso 1 1 calc R
C62 C 1.2433(4) 0.3903(4) 0.24671(9) 0.059(2) Uani 1 1 d .
H62 H 1.2047 0.3692 0.2549 0.070 Uiso 1 1 calc R
C63 C 1.3091(4) 0.4310(4) 0.21983(9) 0.0486(19) Uani 1 1 d .
C64 C 1.3386(4) 0.4530(4) 0.19963(10) 0.062(2) Uani 1 1 d .
H64 H 1.3130 0.4431 0.1872 0.075 Uiso 1 1 calc R
C65 C 1.4068(5) 0.4897(4) 0.19871(11) 0.073(2) Uani 1 1 d .
H65 H 1.4278 0.5049 0.1855 0.087 Uiso 1 1 calc R
C66 C 1.4437(4) 0.5038(4) 0.21703(12) 0.078(2) Uani 1 1 d .
H66 H 1.4897 0.5289 0.2158 0.094 Uiso 1 1 calc R
C67 C 1.4167(4) 0.4828(4) 0.23772(11) 0.063(2) Uani 1 1 d .
H67 H 1.4429 0.4932 0.2500 0.076 Uiso 1 1 calc R
C68 C 1.3479(4) 0.4452(4) 0.23844(10) 0.0522(19) Uani 1 1 d .
N1 N 0.8508(3) 0.2393(3) 0.02355(7) 0.0528(15) Uani 1 1 d .
N2 N 0.8873(3) 0.3028(3) -0.00591(7) 0.0542(16) Uani 1 1 d .
N3 N 0.7716(3) 0.0557(3) 0.05952(7) 0.0565(16) Uani 1 1 d .
N4 N 0.7573(3) -0.0072(3) 0.08847(7) 0.0545(16) Uani 1 1 d .
N5 N 1.0584(3) 0.2809(3) 0.18981(7) 0.0547(15) Uani 1 1 d .
N6 N 0.9940(3) 0.2343(3) 0.16103(8) 0.0586(17) Uani 1 1 d .
N7 N 1.2428(3) 0.3950(3) 0.22567(7) 0.0531(15) Uani 1 1 d .
N8 N 1.3041(3) 0.4186(3) 0.25539(7) 0.0557(16) Uani 1 1 d .
O1 O 0.9079(3) 0.4072(3) -0.14135(6) 0.0638(14) Uani 1 1 d .
O2 O 0.9730(2) 0.4111(2) -0.10122(6) 0.0491(11) Uani 1 1 d .
O3 O 0.7467(2) -0.1165(2) 0.22261(6) 0.0590(13) Uani 1 1 d .
O4 O 0.6773(2) -0.1231(2) 0.18257(6) 0.0555(13) Uani 1 1 d .
O5 O 0.8807(2) 0.1301(3) 0.02744(6) 0.0626(14) Uani 1 1 d .
O6 O 0.8773(3) 0.1963(3) 0.06694(6) 0.0640(15) Uani 1 1 d .
O7 O 1.4087(3) 0.5012(3) 0.39055(6) 0.0659(15) Uani 1 1 d .
O8 O 1.4096(2) 0.4378(2) 0.35044(6) 0.0527(12) Uani 1 1 d .
O1W O 0.9837(2) 0.06327(19) 0.17674(7) 0.0476(11) Uani 1 1 d D
H1W H 1.0197 0.0603 0.1761 0.071 Uiso 1 1 d RD
H2W H 0.9849 0.0871 0.1658 0.071 Uiso 1 1 d RD
O2W O 0.3297(2) 0.5929(2) 0.24415(10) 0.0818(18) Uani 1 1 d D
H3W H 0.3010 0.6056 0.2426 0.123 Uiso 1 1 d RD
H4W H 0.3259 0.5796 0.2578 0.123 Uiso 1 1 d RD
O3W O 0.9227(2) 0.9843(3) 0.07624(8) 0.0728(15) Uani 1 1 d D
H5W H 0.9398 0.9612 0.0711 0.109 Uiso 1 1 d RD
H6W H 0.9021 0.9906 0.0657 0.109 Uiso 1 1 d RD
O4W O 0.7366(3) 0.3284(3) 0.00451(11) 0.102(2) Uani 1 1 d D
H7W H 0.6978 0.3011 0.0103 0.152 Uiso 1 1 d RD
H8W H 0.7316 0.3219 -0.0096 0.152 Uiso 1 1 d RD
O5W O 0.0000 0.0000 0.1147(2) 0.176(6) Uani 1 3 d SD
H9W H 0.0000 0.0000 0.1284 0.264 Uiso 1 3 d SRD
H10W H 0.0317 0.0359 0.1092 0.264 Uiso 0.33 1 d PRD
Zn1 Zn 0.81033(4) 0.14864(4) 0.042012(9) 0.0480(3) Uani 1 1 d .
Zn2 Zn 1.15067(4) 0.33966(4) 0.207347(9) 0.0473(3) Uani 1 1 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'
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
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C3 125.5(7) . .
O1 C2 C1 116.2(6) . .
C3 C2 C1 118.2(7) . .
C4 C3 C2 127.0(7) . .
C4 C3 H3 116.5 . .
C2 C3 H3 116.5 . .
O2 C4 C3 124.5(5) . .
O2 C4 C5 114.1(6) . .
C3 C4 C5 121.4(6) . .
C10 C5 C6 117.0(6) . .
C10 C5 C4 120.1(6) . .
C6 C5 C4 122.8(6) . .
C7 C6 C5 122.2(7) . .
C7 C6 H6 118.9 . .
C5 C6 H6 118.9 . .
C8 C7 C6 118.6(7) . .
C8 C7 H7 120.7 . .
C6 C7 H7 120.7 . .
C7 C8 C9 121.2(6) . .
C7 C8 N2 118.3(6) . .
C9 C8 N2 120.5(6) . .
C8 C9 C10 117.3(7) . .
C8 C9 H9 121.3 . .
C10 C9 H9 121.3 . .
C5 C10 C9 123.6(7) . .
C5 C10 H10 118.2 . .
C9 C10 H10 118.2 . .
N1 C11 N2 113.5(6) . .
N1 C11 H11 123.2 . .
N2 C11 H11 123.2 . .
C17 C12 N1 110.7(6) . .
C17 C12 C13 119.6(7) . .
N1 C12 C13 129.6(6) . .
C14 C13 C12 117.8(7) . .
C14 C13 H13 121.1 . .
C12 C13 H13 121.1 . .
C13 C14 C15 121.4(7) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C16 C15 C14 122.4(7) . .
C16 C15 H15 118.8 . .
C14 C15 H15 118.8 . .
C15 C16 C17 115.3(7) . .
C15 C16 H16 122.4 . .
C17 C16 H16 122.4 . .
C12 C17 C16 123.6(6) . .
C12 C17 N2 104.6(6) . .
C16 C17 N2 131.8(6) . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O3 C19 C20 126.1(7) . .
O3 C19 C18 116.5(6) . .
C20 C19 C18 117.4(7) . .
C21 C20 C19 126.0(7) . .
C21 C20 H20 117.0 . .
C19 C20 H20 117.0 . .
O4 C21 C20 127.0(6) . .
O4 C21 C22 114.5(6) . .
C20 C21 C22 118.5(7) . .
C27 C22 C23 117.7(5) . .
C27 C22 C21 121.4(6) . .
C23 C22 C21 120.6(6) . .
C22 C23 C24 120.8(7) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C25 C24 C23 119.4(7) . .
C25 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
C24 C25 C26 120.6(6) . .
C24 C25 N4 119.7(6) . .
C26 C25 N4 119.7(6) . .
C25 C26 C27 118.5(7) . .
C25 C26 H26 120.7 . .
C27 C26 H26 120.7 . .
C22 C27 C26 122.8(6) . .
C22 C27 H27 118.6 . .
C26 C27 H27 118.6 . .
N3 C28 N4 113.1(6) . .
N3 C28 H28 123.5 . .
N4 C28 H28 123.5 . .
N3 C29 C30 130.3(6) . .
N3 C29 C34 110.1(5) . .
C30 C29 C34 119.6(7) . .
C31 C30 C29 118.5(7) . .
C31 C30 H30 120.7 . .
C29 C30 H30 120.7 . .
C30 C31 C32 120.3(7) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C33 C32 C31 122.6(8) . .
C33 C32 H32 118.7 . .
C31 C32 H32 118.7 . .
C32 C33 C34 116.2(7) . .
C32 C33 H33 121.9 . .
C34 C33 H33 121.9 . .
C33 C34 N4 132.8(6) . .
C33 C34 C29 122.8(6) . .
N4 C34 C29 104.5(6) . .
C36 C35 H35A 109.5 . .
C36 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C36 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O5 C36 C37 125.5(7) . .
O5 C36 C35 117.3(6) . .
C37 C36 C35 117.2(7) . .
C38 C37 C36 126.1(7) . .
C38 C37 H37 117.0 . .
C36 C37 H37 117.0 . .
O6 C38 C37 126.8(6) . .
O6 C38 C39 114.4(7) . .
C37 C38 C39 118.8(7) . .
C40 C39 C44 119.1(6) . .
C40 C39 C38 121.3(7) . .
C44 C39 C38 119.4(7) . .
C39 C40 C41 122.5(8) . .
C39 C40 H40 118.8 . .
C41 C40 H40 118.8 . .
C42 C41 C40 118.1(8) . .
C42 C41 H41 121.0 . .
C40 C41 H41 121.0 . .
C41 C42 C43 121.6(6) . .
C41 C42 N6 121.1(7) . .
C43 C42 N6 117.3(6) . .
C44 C43 C42 119.4(8) . .
C44 C43 H43 120.3 . .
C42 C43 H43 120.3 . .
C43 C44 C39 119.4(8) . .
C43 C44 H44 120.3 . .
C39 C44 H44 120.3 . .
N5 C45 N6 113.8(7) . .
N5 C45 H45 123.1 . .
N6 C45 H45 123.1 . .
N5 C46 C51 109.8(6) . .
N5 C46 C47 131.3(6) . .
C51 C46 C47 118.9(7) . .
C48 C47 C46 118.6(7) . .
C48 C47 H47 120.7 . .
C46 C47 H47 120.7 . .
C47 C48 C49 122.1(7) . .
C47 C48 H48 118.9 . .
C49 C48 H48 118.9 . .
C48 C49 C50 120.9(8) . .
C48 C49 H49 119.6 . .
C50 C49 H49 119.6 . .
C51 C50 C49 116.6(7) . .
C51 C50 H50 121.7 . .
C49 C50 H50 121.7 . .
C50 C51 N6 132.2(6) . .
C50 C51 C46 122.8(7) . .
N6 C51 C46 104.8(6) . .
C53 C52 H52A 109.5 . .
C53 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C53 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O7 C53 C54 126.0(7) . .
O7 C53 C52 116.4(6) . .
C54 C53 C52 117.6(7) . .
C55 C54 C53 127.0(7) . .
C55 C54 H54 116.5 . .
C53 C54 H54 116.5 . .
O8 C55 C54 124.6(6) . .
O8 C55 C56 114.5(6) . .
C54 C55 C56 120.9(6) . .
C61 C56 C57 117.2(6) . .
C61 C56 C55 119.7(6) . .
C57 C56 C55 123.0(6) . .
C58 C57 C56 120.5(7) . .
C58 C57 H57 119.7 . .
C56 C57 H57 119.7 . .
C59 C58 C57 120.7(7) . .
C59 C58 H58 119.7 . .
C57 C58 H58 119.7 . .
C60 C59 C58 119.3(6) . .
C60 C59 N8 120.6(7) . .
C58 C59 N8 120.0(6) . .
C59 C60 C61 120.5(7) . .
C59 C60 H60 119.8 . .
C61 C60 H60 119.8 . .
C56 C61 C60 121.6(7) . .
C56 C61 H61 119.2 . .
C60 C61 H61 119.2 . .
N7 C62 N8 114.2(6) . .
N7 C62 H62 122.9 . .
N8 C62 H62 122.9 . .
N7 C63 C64 130.6(6) . .
N7 C63 C68 108.6(6) . .
C64 C63 C68 120.9(7) . .
C65 C64 C63 117.8(7) . .
C65 C64 H64 121.1 . .
C63 C64 H64 121.1 . .
C66 C65 C64 120.5(7) . .
C66 C65 H65 119.8 . .
C64 C65 H65 119.8 . .
C65 C66 C67 124.0(8) . .
C65 C66 H66 118.0 . .
C67 C66 H66 118.0 . .
C68 C67 C66 115.0(7) . .
C68 C67 H67 122.5 . .
C66 C67 H67 122.5 . .
N8 C68 C67 131.9(6) . .
N8 C68 C63 106.2(6) . .
C67 C68 C63 121.8(7) . .
C11 N1 C12 104.5(5) . .
C11 N1 Zn1 122.5(5) . .
C12 N1 Zn1 132.8(4) . .
C11 N2 C17 106.6(5) . .
C11 N2 C8 124.8(6) . .
C17 N2 C8 128.3(6) . .
C28 N3 C29 105.2(5) . .
C28 N3 Zn1 122.9(5) . .
C29 N3 Zn1 129.3(4) . .
C28 N4 C34 107.1(5) . .
C28 N4 C25 124.6(6) . .
C34 N4 C25 128.2(6) . .
C45 N5 C46 105.2(6) . .
C45 N5 Zn2 123.4(5) . .
C46 N5 Zn2 130.6(4) . .
C45 N6 C51 106.3(5) . .
C45 N6 C42 125.7(6) . .
C51 N6 C42 127.8(6) . .
C62 N7 C63 104.9(5) . .
C62 N7 Zn2 121.0(5) . .
C63 N7 Zn2 133.4(4) . .
C62 N8 C68 106.0(5) . .
C62 N8 C59 125.1(6) . .
C68 N8 C59 128.3(6) . .
C2 O1 Zn2 121.9(4) . 8_644
C4 O2 Zn2 121.6(4) . 8_644
C19 O3 Zn2 122.4(4) . 2_645
C21 O4 Zn2 120.8(4) . 2_645
C36 O5 Zn1 123.1(4) . .
C38 O6 Zn1 120.8(5) . .
C53 O7 Zn1 122.6(4) . 4
C55 O8 Zn1 122.0(4) . 4
H1W O1W H2W 106.8 . .
H3W O2W H4W 105.7 . .
H5W O3W H6W 106.6 . .
H7W O4W H8W 106.2 . .
H9W O5W H10W 113.0 . .
O8 Zn1 O6 177.5(2) 7_444 .
O8 Zn1 O7 88.54(18) 7_444 7_444
O6 Zn1 O7 89.80(19) . 7_444
O8 Zn1 O5 92.99(18) 7_444 .
O6 Zn1 O5 88.68(19) . .
O7 Zn1 O5 178.46(17) 7_444 .
O8 Zn1 N1 86.59(18) 7_444 .
O6 Zn1 N1 91.67(19) . .
O7 Zn1 N1 92.1(2) 7_444 .
O5 Zn1 N1 88.2(2) . .
O8 Zn1 N3 92.60(19) 7_444 .
O6 Zn1 N3 89.2(2) . .
O7 Zn1 N3 90.4(2) 7_444 .
O5 Zn1 N3 89.3(2) . .
N1 Zn1 N3 177.3(2) . .
O2 Zn2 O4 177.8(2) 6_665 3_765
O2 Zn2 O1 88.72(18) 6_665 6_665
O4 Zn2 O1 89.76(18) 3_765 6_665
O2 Zn2 O3 92.14(17) 6_665 3_765
O4 Zn2 O3 89.36(18) 3_765 3_765
O1 Zn2 O3 178.97(19) 6_665 3_765
O2 Zn2 N5 93.17(19) 6_665 .
O4 Zn2 N5 88.45(19) 3_765 .
O1 Zn2 N5 90.9(2) 6_665 .
O3 Zn2 N5 89.6(2) 3_765 .
O2 Zn2 N7 86.85(18) 6_665 .
O4 Zn2 N7 91.59(18) 3_765 .
O1 Zn2 N7 91.5(2) 6_665 .
O3 Zn2 N7 88.0(2) 3_765 .
N5 Zn2 N7 177.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.488(10) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 O1 1.269(8) .
C2 C3 1.409(8) .
C3 C4 1.398(9) .
C3 H3 0.9300 .
C4 O2 1.289(7) .
C4 C5 1.501(7) .
C5 C10 1.363(9) .
C5 C6 1.388(9) .
C6 C7 1.388(8) .
C6 H6 0.9300 .
C7 C8 1.380(9) .
C7 H7 0.9300 .
C8 C9 1.390(9) .
C8 N2 1.441(7) .
C9 C10 1.395(8) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 N1 1.305(7) .
C11 N2 1.365(8) .
C11 H11 0.9300 .
C12 C17 1.388(8) .
C12 N1 1.395(9) .
C12 C13 1.413(9) .
C13 C14 1.359(10) .
C13 H13 0.9300 .
C14 C15 1.407(10) .
C14 H14 0.9300 .
C15 C16 1.386(9) .
C15 H15 0.9300 .
C16 C17 1.388(10) .
C16 H16 0.9300 .
C17 N2 1.396(8) .
C18 C19 1.530(10) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 O3 1.252(8) .
C19 C20 1.416(8) .
C20 C21 1.395(9) .
C20 H20 0.9300 .
C21 O4 1.259(8) .
C21 C22 1.503(7) .
C22 C27 1.351(8) .
C22 C23 1.394(9) .
C23 C24 1.401(8) .
C23 H23 0.9300 .
C24 C25 1.373(10) .
C24 H24 0.9300 .
C25 C26 1.373(9) .
C25 N4 1.435(7) .
C26 C27 1.399(8) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 N3 1.302(7) .
C28 N4 1.373(8) .
C28 H28 0.9300 .
C29 N3 1.394(8) .
C29 C30 1.396(9) .
C29 C34 1.406(8) .
C30 C31 1.385(10) .
C30 H30 0.9300 .
C31 C32 1.402(10) .
C31 H31 0.9300 .
C32 C33 1.383(9) .
C32 H32 0.9300 .
C33 C34 1.388(10) .
C33 H33 0.9300 .
C34 N4 1.389(8) .
C35 C36 1.521(10) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 O5 1.246(8) .
C36 C37 1.418(8) .
C37 C38 1.399(10) .
C37 H37 0.9300 .
C38 O6 1.259(9) .
C38 C39 1.504(8) .
C39 C40 1.381(11) .
C39 C44 1.414(10) .
C40 C41 1.392(9) .
C40 H40 0.9300 .
C41 C42 1.375(10) .
C41 H41 0.9300 .
C42 C43 1.415(11) .
C42 N6 1.442(7) .
C43 C44 1.392(8) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 N5 1.302(7) .
C45 N6 1.362(8) .
C45 H45 0.9300 .
C46 N5 1.386(9) .
C46 C51 1.405(8) .
C46 C47 1.413(8) .
C47 C48 1.344(10) .
C47 H47 0.9300 .
C48 C49 1.397(10) .
C48 H48 0.9300 .
C49 C50 1.405(9) .
C49 H49 0.9300 .
C50 C51 1.371(10) .
C50 H50 0.9300 .
C51 N6 1.393(8) .
C52 C53 1.522(10) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 O7 1.247(8) .
C53 C54 1.423(8) .
C54 C55 1.381(9) .
C54 H54 0.9300 .
C55 O8 1.271(8) .
C55 C56 1.486(7) .
C56 C61 1.370(9) .
C56 C57 1.407(9) .
C57 C58 1.385(8) .
C57 H57 0.9300 .
C58 C59 1.384(9) .
C58 H58 0.9300 .
C59 C60 1.345(10) .
C59 N8 1.426(7) .
C60 C61 1.404(8) .
C60 H60 0.9300 .
C61 H61 0.9300 .
C62 N7 1.310(7) .
C62 N8 1.340(8) .
C62 H62 0.9300 .
C63 N7 1.386(8) .
C63 C64 1.397(9) .
C63 C68 1.400(8) .
C64 C65 1.376(11) .
C64 H64 0.9300 .
C65 C66 1.362(10) .
C65 H65 0.9300 .
C66 C67 1.405(9) .
C66 H66 0.9300 .
C67 C68 1.388(10) .
C67 H67 0.9300 .
C68 N8 1.377(8) .
N1 Zn1 2.157(5) .
N3 Zn1 2.172(5) .
N5 Zn2 2.173(6) .
N7 Zn2 2.186(5) .
O1 Zn2 2.075(5) 8_644
O2 Zn2 2.061(4) 8_644
O3 Zn2 2.094(5) 2_645
O4 Zn2 2.065(4) 2_645
O5 Zn1 2.095(5) .
O6 Zn1 2.078(4) .
O7 Zn1 2.079(5) 4
O8 Zn1 2.071(4) 4
O1W H1W 0.8737 .
O1W H2W 0.8667 .
O2W H3W 0.8594 .
O2W H4W 0.8884 .
O3W H5W 0.8727 .
O3W H6W 0.8664 .
O4W H7W 0.8791 .
O4W H8W 0.8890 .
O5W H9W 0.8499 .
O5W H10W 0.8593 .
Zn1 O8 2.071(4) 7_444
Zn1 O7 2.079(5) 7_444
Zn2 O2 2.061(4) 6_665
Zn2 O4 2.065(4) 3_765
Zn2 O1 2.075(5) 6_665
Zn2 O3 2.094(5) 3_765
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 H1W O1W 0.87 2.10 2.931(7) 158.6 3_765
O2W H3W O2W 0.86 2.09 2.899(8) 156.9 3_565
O3W H5W O3W 0.87 2.11 2.852(8) 142.8 2_765
O4W H7W O4W 0.88 2.20 2.923(9) 139.8 3_665
O5W H10W O3W 0.86 2.22 2.896(11) 135.4 3_565
