#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:18:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180177 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/73/7107368.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_7107368
loop_
_publ_author_name
'Aleksandra Sarnicka'
'Przemyslaw Starynowicz'
'Jerzy Lisowski'
_publ_section_title
;
 Controlling the macrocycle size by the stoichiometry of the applied
 template ion
;
_journal_name_full               Chem.Commun.
_journal_page_first              2237
_journal_paper_doi               10.1039/c2cc16673a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C116 H192 N12 O25 Zn3'
_chemical_formula_weight         2350.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 113.31(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.17(3)
_cell_length_b                   24.42(2)
_cell_length_c                   18.37(3)
_cell_measurement_reflns_used    8210
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.85
_cell_measurement_theta_min      2.81
_cell_volume                     7898(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.791
_diffrn_measurement_device_type  'Kuma KM4 with a CCD counter'
_diffrn_measurement_method       'ω scan'
_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  0.1088
_diffrn_reflns_av_sigmaI/netI    0.3248
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48122
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         36.83
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2524
_exptl_crystal_size_max          0.5032
_exptl_crystal_size_mid          0.4254
_exptl_crystal_size_min          0.3510
_refine_diff_density_max         3.396
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         26139
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.3311
_refine_ls_R_factor_gt           0.1315
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3130
_refine_ls_wR_factor_ref         0.4127
_reflns_number_gt                7720
_reflns_number_total             26139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc16673a.txt
_cod_data_source_block           shcczn2
_cod_original_cell_volume        7897(17)
_cod_database_code               7107368
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Zn1 Zn 0.0000 0.84223(6) 0.0000 0.0415(4) Uani 1 2 d S
Zn2 Zn -0.18754(6) 0.61461(4) -0.07704(6) 0.0368(3) Uani 1 1 d .
O1 O -0.0894(4) 0.8240(3) 0.0222(4) 0.0535(19) Uani 1 1 d .
O2 O -0.1016(4) 0.5851(3) 0.0125(4) 0.0368(14) Uani 1 1 d .
O3 O 0.1833(4) 0.6806(3) 0.1308(4) 0.0437(16) Uani 1 1 d .
N1 N -0.2746(5) 0.7414(3) 0.0118(5) 0.0353(18) Uani 1 1 d .
N2 N -0.2522(4) 0.6275(3) -0.0161(4) 0.0314(16) Uani 1 1 d .
N3 N 0.0744(5) 0.4939(3) 0.1460(5) 0.0375(18) Uani 1 1 d .
N4 N 0.2037(4) 0.5652(3) 0.1694(5) 0.0337(17) Uani 1 1 d .
N5 N 0.1963(5) 0.8359(3) 0.2087(5) 0.0442(19) Uani 1 1 d .
N6 N 0.0509(5) 0.8806(3) 0.1113(5) 0.041(2) Uani 1 1 d .
C1 C -0.0930(6) 0.8194(4) 0.0897(6) 0.040(2) Uani 1 1 d .
C2 C -0.0427(5) 0.8408(4) 0.1578(7) 0.041(2) Uani 1 1 d .
C3 C -0.0515(6) 0.8353(4) 0.2323(7) 0.048(3) Uani 1 1 d .
H3 H -0.0162 0.8516 0.2777 0.057 Uiso 1 1 calc R
C4 C -0.1135(6) 0.8052(4) 0.2370(6) 0.046(2) Uani 1 1 d .
C5 C -0.1218(9) 0.7956(6) 0.3131(8) 0.070(4) Uani 1 1 d .
C6 C -0.2040(10) 0.8166(11) 0.3039(10) 0.125(8) Uani 1 1 d .
H6A H -0.2101 0.8542 0.2876 0.150 Uiso 1 1 calc R
H6B H -0.2088 0.8132 0.3538 0.150 Uiso 1 1 calc R
H6C H -0.2424 0.7949 0.2647 0.150 Uiso 1 1 calc R
C7 C -0.0626(10) 0.8256(7) 0.3840(8) 0.091(5) Uani 1 1 d .
H7A H -0.0128 0.8120 0.3931 0.110 Uiso 1 1 calc R
H7B H -0.0730 0.8194 0.4304 0.110 Uiso 1 1 calc R
H7C H -0.0648 0.8641 0.3730 0.110 Uiso 1 1 calc R
C8 C -0.1219(11) 0.7346(7) 0.3321(8) 0.093(5) Uani 1 1 d .
H8A H -0.1531 0.7152 0.2851 0.112 Uiso 1 1 calc R
H8B H -0.1416 0.7297 0.3722 0.112 Uiso 1 1 calc R
H8C H -0.0709 0.7208 0.3510 0.112 Uiso 1 1 calc R
C9 C -0.1632(6) 0.7837(4) 0.1657(7) 0.047(3) Uani 1 1 d .
H9 H -0.2047 0.7645 0.1667 0.056 Uiso 1 1 calc R
C10 C -0.1579(6) 0.7878(4) 0.0943(6) 0.038(2) Uani 1 1 d .
C11 C -0.2107(6) 0.7632(4) 0.0206(6) 0.038(2) Uani 1 1 d .
H11 H -0.1973 0.7634 -0.0228 0.045 Uiso 1 1 calc R
C12 C -0.3170(5) 0.7171(4) -0.0650(5) 0.0312(19) Uani 1 1 d .
H12 H -0.2888 0.7216 -0.0989 0.037 Uiso 1 1 calc R
C13 C -0.3941(7) 0.7449(4) -0.1033(7) 0.056(3) Uani 1 1 d .
H13A H -0.3873 0.7839 -0.1078 0.067 Uiso 1 1 calc R
H13B H -0.4228 0.7395 -0.0707 0.067 Uiso 1 1 calc R
C14 C -0.4378(7) 0.7200(5) -0.1868(8) 0.063(3) Uani 1 1 d .
H14A H -0.4087 0.7244 -0.2192 0.075 Uiso 1 1 calc R
H14B H -0.4863 0.7384 -0.2129 0.075 Uiso 1 1 calc R
C15 C -0.4507(7) 0.6580(5) -0.1759(8) 0.060(3) Uani 1 1 d .
H15A H -0.4767 0.6411 -0.2275 0.072 Uiso 1 1 calc R
H15B H -0.4824 0.6540 -0.1463 0.072 Uiso 1 1 calc R
C16 C -0.3729(6) 0.6282(4) -0.1308(5) 0.040(2) Uani 1 1 d .
H16A H -0.3824 0.5904 -0.1215 0.048 Uiso 1 1 calc R
H16B H -0.3438 0.6285 -0.1636 0.048 Uiso 1 1 calc R
C17 C -0.3280(5) 0.6550(4) -0.0537(5) 0.033(2) Uani 1 1 d .
H17 H -0.3551 0.6509 -0.0187 0.040 Uiso 1 1 calc R
C18 C -0.2290(4) 0.6165(4) 0.0582(6) 0.036(2) Uani 1 1 d .
H18 H -0.2617 0.6258 0.0825 0.043 Uiso 1 1 calc R
C19 C -0.1579(5) 0.5913(3) 0.1083(6) 0.033(2) Uani 1 1 d .
C20 C -0.1479(6) 0.5819(4) 0.1875(6) 0.038(2) Uani 1 1 d .
H20 H -0.1863 0.5928 0.2032 0.046 Uiso 1 1 calc R
C21 C -0.0835(6) 0.5571(4) 0.2434(6) 0.043(2) Uani 1 1 d .
C22 C -0.0716(7) 0.5486(5) 0.3289(7) 0.056(3) Uani 1 1 d .
C23 C 0.0012(9) 0.5791(6) 0.3839(8) 0.077(4) Uani 1 1 d .
H23A H 0.0409 0.5734 0.3653 0.093 Uiso 1 1 calc R
H23B H 0.0171 0.5652 0.4370 0.093 Uiso 1 1 calc R
H23C H -0.0093 0.6176 0.3836 0.093 Uiso 1 1 calc R
C24 C -0.0551(9) 0.4861(5) 0.3513(8) 0.074(4) Uani 1 1 d .
H24A H -0.0943 0.4641 0.3136 0.089 Uiso 1 1 calc R
H24B H -0.0541 0.4800 0.4034 0.089 Uiso 1 1 calc R
H24C H -0.0069 0.4763 0.3507 0.089 Uiso 1 1 calc R
C25 C -0.1408(9) 0.5679(9) 0.3472(9) 0.097(6) Uani 1 1 d .
H25A H -0.1384 0.6069 0.3549 0.116 Uiso 1 1 calc R
H25B H -0.1393 0.5502 0.3945 0.116 Uiso 1 1 calc R
H25C H -0.1872 0.5585 0.3036 0.116 Uiso 1 1 calc R
C26 C -0.0275(6) 0.5408(4) 0.2171(6) 0.039(2) Uani 1 1 d .
H26 H 0.0158 0.5233 0.2524 0.047 Uiso 1 1 calc R
C27 C -0.0347(6) 0.5500(4) 0.1396(6) 0.042(2) Uani 1 1 d .
C28 C -0.0987(5) 0.5767(3) 0.0830(5) 0.0301(19) Uani 1 1 d .
C29 C 0.0243(6) 0.5320(3) 0.1110(6) 0.037(2) Uani 1 1 d .
H29 H 0.0256 0.5486 0.0660 0.044 Uiso 1 1 calc R
C30 C 0.1266(5) 0.4812(3) 0.1106(5) 0.0322(19) Uani 1 1 d .
H30 H 0.1083 0.4978 0.0577 0.039 Uiso 1 1 calc R
C31 C 0.1325(6) 0.4191(4) 0.1024(7) 0.044(2) Uani 1 1 d .
H31A H 0.1475 0.4023 0.1542 0.052 Uiso 1 1 calc R
H31B H 0.0829 0.4048 0.0689 0.052 Uiso 1 1 calc R
C32 C 0.1900(6) 0.4031(4) 0.0667(7) 0.050(3) Uani 1 1 d .
H32A H 0.1726 0.4166 0.0127 0.060 Uiso 1 1 calc R
H32B H 0.1938 0.3636 0.0654 0.060 Uiso 1 1 calc R
C33 C 0.2690(6) 0.4277(4) 0.1165(7) 0.045(2) Uani 1 1 d .
H33A H 0.3038 0.4191 0.0915 0.054 Uiso 1 1 calc R
H33B H 0.2888 0.4113 0.1689 0.054 Uiso 1 1 calc R
C34 C 0.2642(6) 0.4918(4) 0.1243(6) 0.045(2) Uiso 1 1 d .
H34A H 0.3139 0.5063 0.1569 0.054 Uiso 1 1 calc R
H34B H 0.2474 0.5086 0.0724 0.054 Uiso 1 1 calc R
C35 C 0.2080(6) 0.5050(3) 0.1622(6) 0.037(2) Uani 1 1 d .
H35 H 0.2263 0.4886 0.2152 0.044 Uiso 1 1 calc R
C36 C 0.2011(6) 0.5828(4) 0.2326(7) 0.046(3) Uani 1 1 d .
H36 H 0.2011 0.5564 0.2691 0.055 Uiso 1 1 calc R
C37 C 0.1981(6) 0.6395(4) 0.2555(6) 0.043(2) Uani 1 1 d .
C38 C 0.2004(7) 0.6475(4) 0.3325(7) 0.056(3) Uani 1 1 d .
H38 H 0.2046 0.6172 0.3646 0.067 Uiso 1 1 calc R
C39 C 0.1965(8) 0.7007(5) 0.3626(7) 0.067(3) Uani 1 1 d .
C40 C 0.1934(12) 0.7078(7) 0.4447(8) 0.095(5) Uani 1 1 d .
C41 C 0.2016(13) 0.6587(8) 0.4871(9) 0.113(7) Uani 1 1 d .
H41A H 0.2120 0.6667 0.5415 0.136 Uiso 1 1 calc R
H41B H 0.2430 0.6379 0.4841 0.136 Uiso 1 1 calc R
H41C H 0.1556 0.6377 0.4646 0.136 Uiso 1 1 calc R
C42 C 0.1251(16) 0.7389(9) 0.4368(12) 0.154(11) Uani 1 1 d .
H42A H 0.0854 0.7315 0.3860 0.184 Uiso 1 1 calc R
H42B H 0.1365 0.7773 0.4415 0.184 Uiso 1 1 calc R
H42C H 0.1089 0.7280 0.4779 0.184 Uiso 1 1 calc R
C43 C 0.2548(17) 0.7507(14) 0.4858(17) 0.183(11) Uiso 1 1 d .
H43A H 0.2322 0.7818 0.4998 0.219 Uiso 1 1 calc R
H43B H 0.2779 0.7619 0.4504 0.219 Uiso 1 1 calc R
H43C H 0.2927 0.7351 0.5328 0.219 Uiso 1 1 calc R
C44 C 0.1921(7) 0.7435(4) 0.3127(7) 0.056(3) Uani 1 1 d .
H44 H 0.1914 0.7787 0.3318 0.067 Uiso 1 1 calc R
C45 C 0.1885(6) 0.7387(4) 0.2372(6) 0.041(2) Uani 1 1 d .
C46 C 0.1909(6) 0.6852(4) 0.2049(6) 0.039(2) Uani 1 1 d .
C47 C 0.1849(6) 0.7852(4) 0.1848(6) 0.042(2) Uani 1 1 d .
H47 H 0.1738 0.7779 0.1316 0.051 Uiso 1 1 calc R
C48 C 0.1878(5) 0.8749(4) 0.1460(5) 0.036(2) Uani 1 1 d .
H48 H 0.1799 0.8554 0.0967 0.043 Uiso 1 1 calc R
C49 C 0.2616(6) 0.9114(4) 0.1715(7) 0.052(3) Uani 1 1 d .
H49A H 0.2698 0.9304 0.2206 0.063 Uiso 1 1 calc R
H49B H 0.3056 0.8886 0.1801 0.063 Uiso 1 1 calc R
C50 C 0.2510(7) 0.9528(4) 0.1054(8) 0.060(3) Uani 1 1 d .
H50A H 0.2967 0.9748 0.1194 0.072 Uiso 1 1 calc R
H50B H 0.2432 0.9334 0.0567 0.072 Uiso 1 1 calc R
C51 C 0.1859(7) 0.9889(4) 0.0925(9) 0.064(3) Uani 1 1 d .
H51A H 0.1812 1.0160 0.0523 0.076 Uiso 1 1 calc R
H51B H 0.1922 1.0078 0.1412 0.076 Uiso 1 1 calc R
C52 C 0.1085(6) 0.9487(5) 0.0628(7) 0.057(3) Uani 1 1 d .
H52A H 0.0627 0.9706 0.0483 0.069 Uiso 1 1 calc R
H52B H 0.1050 0.9266 0.0176 0.069 Uiso 1 1 calc R
C53 C 0.1195(5) 0.9134(4) 0.1332(6) 0.039(2) Uani 1 1 d .
H53 H 0.1280 0.9356 0.1805 0.047 Uiso 1 1 calc R
C54 C 0.0251(6) 0.8725(4) 0.1649(7) 0.039(2) Uani 1 1 d .
H54 H 0.0523 0.8884 0.2140 0.047 Uiso 1 1 calc R
O10 O -0.5406(8) 0.9110(6) -0.2276(8) 0.115(4) Uiso 1 1 d .
C60 C -0.4708(11) 0.8904(8) -0.1741(11) 0.100(5) Uiso 1 1 d .
O11 O 0.1510(6) 0.2273(4) 0.1105(6) 0.088(3) Uani 1 1 d .
C61 C 0.0983(8) 0.2696(6) 0.1050(9) 0.079(4) Uani 1 1 d .
O12 O 0.0884(15) 0.9151(11) 0.3805(16) 0.218(9) Uiso 1 1 d .
C62 C 0.1119(15) 0.9094(11) 0.4617(16) 0.140(8) Uiso 1 1 d .
O13 O -0.3979(17) 0.6679(13) -0.3648(17) 0.130(9) Uiso 0.50 1 d P
C63 C -0.468(3) 0.691(2) -0.405(3) 0.124(13) Uiso 0.50 1 d P
O14 O -0.0066(18) 0.6913(15) 0.1463(19) 0.141(10) Uiso 0.50 1 d P
C64 C -0.0497(19) 0.6958(12) 0.0639(17) 0.070(7) Uiso 0.50 1 d P
OW1 O 0.2157(12) 0.8824(5) 0.3509(8) 0.153(7) Uani 1 1 d .
OW2 O 0.1877(13) 0.1484(9) 0.2132(14) 0.085(6) Uiso 0.50 1 d P
OW22 O 0.1767(15) 0.1543(11) 0.2723(16) 0.115(8) Uiso 0.50 1 d P
OW3 O 0.196(3) 0.486(2) 0.399(3) 0.203(16) Uiso 0.50 1 d P
OW4 O -0.511(2) 0.5131(17) -0.218(2) 0.163(12) Uiso 0.50 1 d P
OW5 O -0.0023(19) 0.7024(14) 0.0772(18) 0.132(10) Uiso 0.50 1 d P
OW6 O -0.5309(16) 0.6017(14) -0.0274(17) 0.136(11) Uiso 0.50 1 d P
OW7 O -0.474(2) 0.5760(16) -0.034(2) 0.144(11) Uiso 0.50 1 d P
OW8 O -0.116(2) 0.9959(19) 0.355(2) 0.182(14) Uiso 0.50 1 d P
OW9 O 0.148(2) 0.1266(15) 0.168(2) 0.067(9) Uiso 0.25 1 d P
OW91 O -0.616(3) 0.610(2) -0.108(3) 0.100(13) Uiso 0.25 1 d P
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
O1 Zn1 O1 153.8(5) . 2
O1 Zn1 N6 90.4(3) . .
O1 Zn1 N6 101.2(3) 2 .
O1 Zn1 N6 101.2(3) . 2
O1 Zn1 N6 90.4(3) 2 2
N6 Zn1 N6 127.2(4) . 2
O3 Zn2 O2 123.6(3) 2 .
O3 Zn2 N2 108.6(3) 2 .
O2 Zn2 N2 95.2(3) . .
O3 Zn2 N4 95.4(3) 2 2
O2 Zn2 N4 106.7(3) . 2
N2 Zn2 N4 130.3(3) . 2
C1 O1 Zn1 127.6(7) . .
C28 O2 Zn2 126.3(5) . .
C46 O3 Zn2 126.7(6) . 2
C11 N1 C12 115.7(7) . .
C18 N2 C17 116.6(7) . .
C18 N2 Zn2 122.1(6) . .
C17 N2 Zn2 121.1(5) . .
C29 N3 C30 116.2(7) . .
C36 N4 C35 116.5(7) . .
C36 N4 Zn2 121.8(7) . 2
C35 N4 Zn2 121.2(6) . 2
C47 N5 C48 113.9(8) . .
C54 N6 C53 117.1(9) . .
C54 N6 Zn1 120.4(7) . .
C53 N6 Zn1 122.3(6) . .
O1 C1 C2 125.1(9) . .
O1 C1 C10 117.9(9) . .
C2 C1 C10 117.0(9) . .
C1 C2 C3 122.2(9) . .
C1 C2 C54 124.6(9) . .
C3 C2 C54 113.2(9) . .
C4 C3 C2 121.0(10) . .
C9 C4 C3 114.6(9) . .
C9 C4 C5 122.6(10) . .
C3 C4 C5 122.7(11) . .
C4 C5 C8 112.3(10) . .
C4 C5 C7 113.8(11) . .
C8 C5 C7 109.8(13) . .
C4 C5 C6 108.5(12) . .
C8 C5 C6 104.3(14) . .
C7 C5 C6 107.7(12) . .
C10 C9 C4 126.8(9) . .
C9 C10 C11 125.1(8) . .
C9 C10 C1 118.4(9) . .
C11 C10 C1 116.5(8) . .
N1 C11 C10 124.3(7) . .
N1 C12 C13 109.6(7) . .
N1 C12 C17 108.9(7) . .
C13 C12 C17 109.8(8) . .
C12 C13 C14 109.2(8) . .
C13 C14 C15 107.8(10) . .
C14 C15 C16 110.6(9) . .
C17 C16 C15 111.8(8) . .
C16 C17 N2 109.5(7) . .
C16 C17 C12 111.1(7) . .
N2 C17 C12 109.9(7) . .
N2 C18 C19 127.4(7) . .
C20 C19 C28 119.6(9) . .
C20 C19 C18 115.8(8) . .
C28 C19 C18 124.6(8) . .
C21 C20 C19 123.4(8) . .
C20 C21 C26 116.6(9) . .
C20 C21 C22 123.5(8) . .
C26 C21 C22 119.9(10) . .
C21 C22 C23 109.8(9) . .
C21 C22 C25 113.0(11) . .
C23 C22 C25 109.6(11) . .
C21 C22 C24 109.7(9) . .
C23 C22 C24 104.9(11) . .
C25 C22 C24 109.5(11) . .
C27 C26 C21 121.8(10) . .
C26 C27 C28 122.0(8) . .
C26 C27 C29 122.0(9) . .
C28 C27 C29 115.9(9) . .
O2 C28 C27 119.4(7) . .
O2 C28 C19 124.1(8) . .
C27 C28 C19 116.5(8) . .
N3 C29 C27 123.3(8) . .
N3 C30 C31 110.7(7) . .
N3 C30 C35 110.5(7) . .
C31 C30 C35 109.2(7) . .
C32 C31 C30 112.7(7) . .
C31 C32 C33 110.5(9) . .
C32 C33 C34 111.0(8) . .
C35 C34 C33 109.2(8) . .
N4 C35 C30 110.0(7) . .
N4 C35 C34 108.9(7) . .
C30 C35 C34 110.8(8) . .
N4 C36 C37 127.8(9) . .
C46 C37 C38 120.1(9) . .
C46 C37 C36 124.2(9) . .
C38 C37 C36 115.7(9) . .
C39 C38 C37 122.0(10) . .
C44 C39 C38 115.8(10) . .
C44 C39 C40 123.5(12) . .
C38 C39 C40 120.6(11) . .
C41 C40 C42 113.3(18) . .
C41 C40 C43 114.5(19) . .
C42 C40 C43 100.3(18) . .
C41 C40 C39 113.9(13) . .
C42 C40 C39 109.8(14) . .
C43 C40 C39 103.8(16) . .
C39 C44 C45 125.4(10) . .
C44 C45 C46 119.9(9) . .
C44 C45 C47 124.7(9) . .
C46 C45 C47 115.4(8) . .
O3 C46 C37 123.5(8) . .
O3 C46 C45 119.6(8) . .
C37 C46 C45 116.8(9) . .
N5 C47 C45 123.6(8) . .
N5 C48 C53 109.9(7) . .
N5 C48 C49 109.2(8) . .
C53 C48 C49 107.8(7) . .
C50 C49 C48 108.4(9) . .
C51 C50 C49 111.2(9) . .
C50 C51 C52 106.7(9) . .
C53 C52 C51 104.6(9) . .
N6 C53 C52 106.0(9) . .
N6 C53 C48 108.9(7) . .
C52 C53 C48 107.6(7) . .
N6 C54 C2 127.6(10) . .
OW5 O14 C64 36.3(18) . .
OW5 C64 O14 67(3) . .
OW9 OW2 OW22 117(3) . .
C64 OW5 O14 77(4) . .
OW6 OW6 OW7 63(2) 2_455 2_455
OW6 OW6 OW7 60(2) 2_455 .
OW7 OW6 OW7 94(4) 2_455 .
OW6 OW6 OW91 172(3) 2_455 .
OW7 OW6 OW91 123(3) 2_455 .
OW7 OW6 OW91 121(3) . .
OW6 OW7 OW6 56(3) 2_455 .
OW2 OW9 OW91 159(5) . 4_445
OW9 OW91 OW6 150(4) 4_455 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.963(7) .
Zn1 O1 1.963(7) 2
Zn1 N6 2.105(9) .
Zn1 N6 2.105(9) 2
Zn2 O3 1.907(6) 2
Zn2 O2 1.947(8) .
Zn2 N2 1.997(7) .
Zn2 N4 2.004(7) 2
O1 C1 1.273(11) .
O2 C28 1.291(10) .
O3 C46 1.315(11) .
O3 Zn2 1.907(6) 2
N1 C11 1.285(12) .
N1 C12 1.448(12) .
N2 C18 1.284(12) .
N2 C17 1.498(12) .
N3 C29 1.309(12) .
N3 C30 1.426(11) .
N4 C36 1.257(13) .
N4 C35 1.481(11) .
N4 Zn2 2.004(7) 2
N5 C47 1.303(12) .
N5 C48 1.452(12) .
N6 C54 1.279(12) .
N6 C53 1.454(12) .
C1 C2 1.347(15) .
C1 C10 1.496(13) .
C2 C3 1.450(15) .
C2 C54 1.474(14) .
C3 C4 1.429(14) .
C4 C9 1.383(15) .
C4 C5 1.488(15) .
C5 C8 1.53(2) .
C5 C7 1.53(2) .
C5 C6 1.60(2) .
C9 C10 1.358(13) .
C10 C11 1.460(15) .
C12 C13 1.523(14) .
C12 C17 1.555(12) .
C13 C14 1.552(18) .
C14 C15 1.559(17) .
C15 C16 1.568(16) .
C16 C17 1.486(13) .
C18 C19 1.447(14) .
C19 C20 1.408(13) .
C19 C28 1.430(11) .
C20 C21 1.393(15) .
C21 C26 1.399(13) .
C21 C22 1.509(15) .
C22 C23 1.553(19) .
C22 C25 1.565(17) .
C22 C24 1.581(17) .
C26 C27 1.394(14) .
C27 C28 1.415(14) .
C27 C29 1.489(12) .
C30 C31 1.532(12) .
C30 C35 1.582(14) .
C31 C32 1.539(13) .
C32 C33 1.547(16) .
C33 C34 1.578(14) .
C34 C35 1.531(13) .
C36 C37 1.454(14) .
C37 C46 1.424(14) .
C37 C38 1.412(15) .
C38 C39 1.425(17) .
C39 C44 1.370(16) .
C39 C40 1.543(17) .
C40 C41 1.41(2) .
C40 C42 1.47(3) .
C40 C43 1.53(3) .
C44 C45 1.365(14) .
C45 C46 1.445(13) .
C45 C47 1.472(13) .
C48 C53 1.553(13) .
C48 C49 1.580(14) .
C49 C50 1.531(17) .
C50 C51 1.470(17) .
C51 C52 1.679(17) .
C52 C53 1.497(13) .
O10 C60 1.40(2) .
O11 C61 1.419(15) .
O12 C62 1.38(3) .
O13 C63 1.37(5) .
O14 OW5 1.33(4) .
O14 C64 1.41(4) .
C64 OW5 0.86(4) .
OW2 OW9 1.03(4) .
OW2 OW22 1.19(3) .
OW6 OW6 1.21(5) 2_455
OW6 OW7 1.26(4) 2_455
OW6 OW7 1.30(4) .
OW6 OW91 1.73(6) .
OW7 OW6 1.26(4) 2_455
OW9 OW91 1.10(5) 4_445
OW91 OW9 1.10(5) 4_455
