#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:45:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178822 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/76/4107655.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_4107655
loop_
_publ_author_name
'Gao Li'
'Weibin Yu'
'Yong Cui'
_publ_section_title
;
 A Homochiral Nanotubular Crystalline Framework of Metallomacrocycles for
 Enantioselective Recognition and Separation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4582
_journal_page_last               4583
_journal_paper_doi               10.1021/ja078317n
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C252 H300 N24 O18 Zn6'
_chemical_formula_weight         4345.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_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            3
_cell_length_a                   44.861(6)
_cell_length_b                   44.861(6)
_cell_length_c                   10.203(2)
_cell_measurement_temperature    293(2)
_cell_volume                     17783(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            44647
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.663
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             6912
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.042(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         13876
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0423
_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)+(0.0748P)²+29.0558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                12340
_reflns_number_total             13876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja078317n-file003_1.cif
_cod_data_source_block           1-6THF
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4107655
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'
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 0.451407(13) -0.058497(13) -0.36914(3) 0.01870(13) Uani 1 1 d .
Zn2 Zn 0.608442(13) -0.176535(13) -0.78979(3) 0.01809(13) Uani 1 1 d .
O1 O 0.41472(9) -0.06748(9) -0.2405(3) 0.0246(7) Uani 1 1 d .
O2 O 0.45961(8) -0.09458(9) -0.3020(3) 0.0244(7) Uani 1 1 d .
O3 O 0.60199(8) -0.14915(8) -0.9268(3) 0.0231(7) Uani 1 1 d .
O4 O 0.57038(9) -0.22092(8) -0.8556(3) 0.0251(7) Uani 1 1 d .
N1 N 0.58396(10) -0.16596(11) -0.6372(4) 0.0230(9) Uani 1 1 d .
N2 N 0.49774(9) -0.03742(9) -0.4709(3) 0.0182(8) Uani 1 1 d .
N3 N 0.46614(9) -0.00655(10) -0.3670(3) 0.0206(8) Uani 1 1 d .
N4 N 0.31458(12) 0.04742(13) -0.1084(5) 0.0354(11) Uani 1 1 d .
N5 N 0.50184(11) -0.41694(10) -0.5233(4) 0.0231(9) Uani 1 1 d .
N6 N 0.63294(10) -0.20227(10) -0.7213(3) 0.0214(8) Uani 1 1 d .
N7 N 0.65858(10) -0.13546(10) -0.7638(3) 0.0205(8) Uani 1 1 d .
N8 N 0.71484(14) 0.06673(12) -1.0583(5) 0.0429(13) Uani 1 1 d .
C1 C 0.59589(13) -0.13255(13) -0.6153(5) 0.0251(11) Uani 1 1 d .
H1A H 0.6178 -0.1167 -0.6447 0.030 Uiso 1 1 calc R
C2 C 0.57665(13) -0.12067(14) -0.5499(5) 0.0270(11) Uani 1 1 d .
H2A H 0.5859 -0.0972 -0.5349 0.032 Uiso 1 1 calc R
C3 C 0.54365(12) -0.14374(13) -0.5069(4) 0.0231(11) Uani 1 1 d .
C4 C 0.53215(13) -0.17888(13) -0.5240(5) 0.0238(11) Uani 1 1 d .
H4A H 0.5107 -0.1955 -0.4930 0.029 Uiso 1 1 calc R
C5 C 0.55332(13) -0.18809(13) -0.5876(4) 0.0248(11) Uani 1 1 d .
H5A H 0.5457 -0.2115 -0.5966 0.030 Uiso 1 1 calc R
C6 C 0.52204(14) -0.13046(14) -0.4496(5) 0.0285(12) Uani 1 1 d .
C7 C 0.52805(13) -0.09844(13) -0.4792(4) 0.0218(10) Uani 1 1 d .
H7A H 0.5469 -0.0845 -0.5320 0.026 Uiso 1 1 calc R
C8 C 0.50747(12) -0.08532(13) -0.4346(4) 0.0213(10) Uani 1 1 d .
C9 C 0.47898(13) -0.10575(13) -0.3507(5) 0.0220(10) Uani 1 1 d .
C10 C 0.47225(13) -0.14005(13) -0.3177(4) 0.0236(10) Uani 1 1 d .
C11 C 0.49325(12) -0.15119(13) -0.3696(4) 0.0219(10) Uani 1 1 d .
H11A H 0.4883 -0.1735 -0.3512 0.026 Uiso 1 1 calc R
C12 C 0.44133(13) -0.16294(12) -0.2287(5) 0.0274(11) Uani 1 1 d .
C13 C 0.43856(16) -0.19836(15) -0.2049(6) 0.0442(15) Uani 1 1 d .
H13A H 0.4192 -0.2121 -0.1493 0.066 Uiso 1 1 calc R
H13B H 0.4592 -0.1950 -0.1635 0.066 Uiso 1 1 calc R
H13C H 0.4355 -0.2099 -0.2872 0.066 Uiso 1 1 calc R
C14 C 0.44552(15) -0.14593(15) -0.0930(5) 0.0366(13) Uani 1 1 d .
H14A H 0.4261 -0.1605 -0.0390 0.055 Uiso 1 1 calc R
H14B H 0.4469 -0.1240 -0.1036 0.055 Uiso 1 1 calc R
H14C H 0.4662 -0.1428 -0.0520 0.055 Uiso 1 1 calc R
C15 C 0.40741(14) -0.16967(16) -0.2935(6) 0.0397(14) Uani 1 1 d .
H15A H 0.3884 -0.1839 -0.2369 0.060 Uiso 1 1 calc R
H15B H 0.4046 -0.1812 -0.3758 0.060 Uiso 1 1 calc R
H15C H 0.4082 -0.1482 -0.3079 0.060 Uiso 1 1 calc R
C16 C 0.51598(12) -0.05143(13) -0.4856(4) 0.0230(10) Uani 1 1 d .
H16A H 0.5364 -0.0393 -0.5325 0.028 Uiso 1 1 calc R
C17 C 0.50563(10) -0.00479(9) -0.5326(4) 0.0209(8) Uani 1 1 d .
H17A H 0.4885 -0.0105 -0.6019 0.025 Uiso 1 1 calc R
C18 C 0.54025(13) 0.01518(13) -0.5968(5) 0.0260(11) Uani 1 1 d .
H18A H 0.5426 0.0012 -0.6642 0.031 Uiso 1 1 calc R
H18B H 0.5582 0.0210 -0.5322 0.031 Uiso 1 1 calc R
C19 C 0.54433(11) 0.04839(11) -0.6582(4) 0.0279(9) Uani 1 1 d .
H19A H 0.5675 0.0621 -0.6924 0.034 Uiso 1 1 calc R
H19B H 0.5284 0.0425 -0.7308 0.034 Uiso 1 1 calc R
C20 C 0.53754(12) 0.06934(11) -0.5591(4) 0.0333(10) Uani 1 1 d .
H20A H 0.5389 0.0892 -0.6028 0.040 Uiso 1 1 calc R
H20B H 0.5554 0.0777 -0.4927 0.040 Uiso 1 1 calc R
C21 C 0.50274(13) 0.04921(13) -0.4930(5) 0.0277(11) Uani 1 1 d .
H21A H 0.4846 0.0431 -0.5570 0.033 Uiso 1 1 calc R
H21B H 0.5005 0.0633 -0.4260 0.033 Uiso 1 1 calc R
C22 C 0.49921(9) 0.01651(9) -0.4307(4) 0.0207(7) Uani 1 1 d .
H22A H 0.5172 0.0237 -0.3637 0.025 Uiso 1 1 calc R
C23 C 0.44856(12) 0.00581(12) -0.3133(4) 0.0195(10) Uani 1 1 d .
H23A H 0.4578 0.0295 -0.3189 0.023 Uiso 1 1 calc R
C24 C 0.41590(12) -0.01331(12) -0.2448(4) 0.0192(10) Uani 1 1 d .
C25 C 0.39969(13) 0.00490(12) -0.2134(4) 0.0209(10) Uani 1 1 d .
H25A H 0.4113 0.0285 -0.2287 0.025 Uiso 1 1 calc R
C26 C 0.36687(13) -0.01025(13) -0.1600(4) 0.0220(10) Uani 1 1 d .
C27 C 0.35100(12) -0.04621(13) -0.1358(4) 0.0234(10) Uani 1 1 d .
H27A H 0.3290 -0.0571 -0.0996 0.028 Uiso 1 1 calc R
C28 C 0.36564(12) -0.06599(12) -0.1620(4) 0.0218(10) Uani 1 1 d .
C29 C 0.39955(12) -0.04995(12) -0.2173(4) 0.0195(10) Uani 1 1 d .
C30 C 0.34504(13) -0.10580(12) -0.1408(5) 0.0247(10) Uani 1 1 d .
C31 C 0.33928(15) -0.12387(13) -0.2755(5) 0.0365(12) Uani 1 1 d .
H31A H 0.3265 -0.1484 -0.2635 0.055 Uiso 1 1 calc R
H31B H 0.3611 -0.1174 -0.3146 0.055 Uiso 1 1 calc R
H31C H 0.3266 -0.1170 -0.3319 0.055 Uiso 1 1 calc R
C32 C 0.36404(14) -0.11708(15) -0.0530(5) 0.0363(13) Uani 1 1 d .
H32A H 0.3509 -0.1416 -0.0419 0.054 Uiso 1 1 calc R
H32B H 0.3675 -0.1061 0.0307 0.054 Uiso 1 1 calc R
H32C H 0.3859 -0.1109 -0.0913 0.054 Uiso 1 1 calc R
C33 C 0.30976(13) -0.11759(13) -0.0791(6) 0.0320(12) Uani 1 1 d .
H33A H 0.2978 -0.1421 -0.0684 0.048 Uiso 1 1 calc R
H33B H 0.2967 -0.1112 -0.1352 0.048 Uiso 1 1 calc R
H33C H 0.3127 -0.1068 0.0048 0.048 Uiso 1 1 calc R
C34 C 0.34836(13) 0.00897(13) -0.1398(4) 0.0229(10) Uani 1 1 d .
C35 C 0.31330(14) -0.00644(15) -0.1290(4) 0.0288(11) Uani 1 1 d .
H35A H 0.2998 -0.0303 -0.1328 0.035 Uiso 1 1 calc R
C36 C 0.29801(15) 0.01334(16) -0.1126(5) 0.0327(12) Uani 1 1 d .
H36A H 0.2742 0.0019 -0.1039 0.039 Uiso 1 1 calc R
C37 C 0.34783(15) 0.06208(15) -0.1218(5) 0.0349(13) Uani 1 1 d .
H37A H 0.3603 0.0860 -0.1240 0.042 Uiso 1 1 calc R
C38 C 0.36621(14) 0.04472(14) -0.1332(5) 0.0287(11) Uani 1 1 d .
H38A H 0.3901 0.0569 -0.1363 0.034 Uiso 1 1 calc R
C39 C 0.53521(13) -0.39487(12) -0.5504(5) 0.0259(11) Uani 1 1 d .
H39A H 0.5513 -0.4010 -0.5248 0.031 Uiso 1 1 calc R
C40 C 0.54683(13) -0.36439(13) -0.6123(5) 0.0248(11) Uani 1 1 d .
H40A H 0.5703 -0.3505 -0.6283 0.030 Uiso 1 1 calc R
C41 C 0.52381(13) -0.35342(12) -0.6530(5) 0.0236(11) Uani 1 1 d .
C42 C 0.48962(14) -0.37694(14) -0.6328(5) 0.0311(12) Uani 1 1 d .
H42A H 0.4729 -0.3723 -0.6648 0.037 Uiso 1 1 calc R
C43 C 0.47942(13) -0.40759(13) -0.5654(5) 0.0286(11) Uani 1 1 d .
H43A H 0.4561 -0.4221 -0.5490 0.034 Uiso 1 1 calc R
C44 C 0.53611(12) -0.31899(12) -0.7071(4) 0.0187(10) Uani 1 1 d .
C45 C 0.56973(13) -0.29223(13) -0.6802(5) 0.0247(11) Uani 1 1 d .
H45A H 0.5842 -0.2967 -0.6292 0.030 Uiso 1 1 calc R
C46 C 0.58161(13) -0.25925(13) -0.7285(5) 0.0229(10) Uani 1 1 d .
C47 C 0.55985(12) -0.25133(12) -0.8090(4) 0.0195(10) Uani 1 1 d .
C48 C 0.52572(12) -0.27825(12) -0.8333(4) 0.0215(10) Uani 1 1 d .
C49 C 0.51503(13) -0.31099(13) -0.7832(4) 0.0245(11) Uani 1 1 d .
H49A H 0.4927 -0.3285 -0.8012 0.029 Uiso 1 1 calc R
C50 C 0.50054(14) -0.27197(13) -0.9171(5) 0.0277(11) Uani 1 1 d .
C51 C 0.51515(14) -0.26013(15) -1.0551(5) 0.0339(12) Uani 1 1 d .
H51A H 0.5375 -0.2399 -1.0492 0.051 Uiso 1 1 calc R
H51B H 0.5000 -0.2550 -1.1044 0.051 Uiso 1 1 calc R
H51C H 0.5171 -0.2781 -1.0982 0.051 Uiso 1 1 calc R
C52 C 0.49550(16) -0.24389(16) -0.8519(6) 0.0401(14) Uani 1 1 d .
H52A H 0.5174 -0.2232 -0.8433 0.060 Uiso 1 1 calc R
H52B H 0.4854 -0.2516 -0.7668 0.060 Uiso 1 1 calc R
H52C H 0.4805 -0.2394 -0.9051 0.060 Uiso 1 1 calc R
C53 C 0.46510(14) -0.30416(15) -0.9296(6) 0.0388(13) Uani 1 1 d .
H53A H 0.4674 -0.3222 -0.9703 0.058 Uiso 1 1 calc R
H53B H 0.4505 -0.2990 -0.9823 0.058 Uiso 1 1 calc R
H53C H 0.4551 -0.3115 -0.8441 0.058 Uiso 1 1 calc R
C54 C 0.61690(13) -0.23484(13) -0.6955(4) 0.0247(10) Uani 1 1 d .
H54A H 0.6292 -0.2434 -0.6516 0.030 Uiso 1 1 calc R
C55 C 0.67000(9) -0.18024(9) -0.6914(4) 0.0216(8) Uani 1 1 d .
H55A H 0.6827 -0.1787 -0.7715 0.026 Uiso 1 1 calc R
C56 C 0.68482(13) -0.19230(13) -0.5807(5) 0.0263(11) Uani 1 1 d .
H56A H 0.6720 -0.1952 -0.5007 0.032 Uiso 1 1 calc R
H56B H 0.6823 -0.2144 -0.6037 0.032 Uiso 1 1 calc R
C57 C 0.72232(11) -0.16668(12) -0.5577(4) 0.0311(10) Uani 1 1 d .
H57A H 0.7355 -0.1659 -0.6344 0.037 Uiso 1 1 calc R
H57B H 0.7305 -0.1743 -0.4841 0.037 Uiso 1 1 calc R
C58 C 0.72853(11) -0.13056(11) -0.5296(4) 0.0330(9) Uani 1 1 d .
H58A H 0.7530 -0.1147 -0.5202 0.040 Uiso 1 1 calc R
H58B H 0.7173 -0.1306 -0.4482 0.040 Uiso 1 1 calc R
C59 C 0.71424(12) -0.11876(13) -0.6419(5) 0.0268(11) Uani 1 1 d .
H59A H 0.7175 -0.0962 -0.6220 0.032 Uiso 1 1 calc R
H59B H 0.7267 -0.1169 -0.7219 0.032 Uiso 1 1 calc R
C60 C 0.67632(9) -0.14393(9) -0.6623(4) 0.0212(7) Uani 1 1 d .
H60A H 0.6648 -0.1453 -0.5791 0.025 Uiso 1 1 calc R
C61 C 0.67294(12) -0.10718(12) -0.8267(4) 0.0216(10) Uani 1 1 d .
H61A H 0.6966 -0.0929 -0.8169 0.026 Uiso 1 1 calc R
C62 C 0.65494(13) -0.09583(13) -0.9123(4) 0.0221(10) Uani 1 1 d .
C63 C 0.67383(13) -0.06038(12) -0.9467(5) 0.0225(10) Uani 1 1 d .
H63A H 0.6972 -0.0478 -0.9281 0.027 Uiso 1 1 calc R
C64 C 0.65835(13) -0.04431(13) -1.0066(4) 0.0228(10) Uani 1 1 d .
C65 C 0.62325(13) -0.06375(13) -1.0350(4) 0.0229(10) Uani 1 1 d .
H65A H 0.6128 -0.0527 -1.0746 0.028 Uiso 1 1 calc R
C66 C 0.60303(13) -0.09858(12) -1.0076(4) 0.0235(11) Uani 1 1 d .
C67 C 0.61986(13) -0.11585(12) -0.9470(4) 0.0208(10) Uani 1 1 d .
C68 C 0.56457(13) -0.11821(13) -1.0321(5) 0.0254(11) Uani 1 1 d .
C69 C 0.55355(15) -0.14884(14) -1.1262(5) 0.0343(12) Uani 1 1 d .
H69A H 0.5654 -0.1407 -1.2082 0.052 Uiso 1 1 calc R
H69B H 0.5292 -0.1600 -1.1406 0.052 Uiso 1 1 calc R
H69C H 0.5593 -0.1649 -1.0884 0.052 Uiso 1 1 calc R
C70 C 0.55237(14) -0.09520(15) -1.0936(6) 0.0371(13) Uani 1 1 d .
H70A H 0.5639 -0.0864 -1.1758 0.056 Uiso 1 1 calc R
H70B H 0.5575 -0.0763 -1.0358 0.056 Uiso 1 1 calc R
H70C H 0.5280 -0.1083 -1.1081 0.056 Uiso 1 1 calc R
C71 C 0.54539(13) -0.13159(16) -0.9019(5) 0.0372(13) Uani 1 1 d .
H71A H 0.5519 -0.1126 -0.8430 0.056 Uiso 1 1 calc R
H71B H 0.5512 -0.1476 -0.8640 0.056 Uiso 1 1 calc R
H71C H 0.5210 -0.1429 -0.9173 0.056 Uiso 1 1 calc R
C72 C 0.67805(13) -0.00638(12) -1.0275(4) 0.0232(10) Uani 1 1 d .
C73 C 0.71386(13) 0.01285(13) -1.0303(5) 0.0288(11) Uani 1 1 d .
H73A H 0.7265 0.0017 -1.0208 0.035 Uiso 1 1 calc R
C74 C 0.73096(15) 0.04788(15) -1.0466(5) 0.0361(13) Uani 1 1 d .
H74A H 0.7549 0.0594 -1.0500 0.043 Uiso 1 1 calc R
C75 C 0.68035(16) 0.04843(14) -1.0569(5) 0.0354(13) Uani 1 1 d .
H75A H 0.6684 0.0603 -1.0687 0.042 Uiso 1 1 calc R
C76 C 0.66110(14) 0.01294(13) -1.0388(5) 0.0281(11) Uani 1 1 d .
H76A H 0.6372 0.0020 -1.0343 0.034 Uiso 1 1 calc R
O5 O 0.4416(3) -0.3130(3) -0.3836(12) 0.205(4) Uiso 1 1 d D
C77 C 0.4511(3) -0.2750(3) -0.4077(11) 0.127(3) Uiso 1 1 d D
C78 C 0.48631(19) -0.25889(19) -0.4565(7) 0.0709(19) Uiso 1 1 d D
C79 C 0.5022(3) -0.2804(3) -0.4486(10) 0.102(3) Uiso 1 1 d D
C80 C 0.4698(3) -0.3169(3) -0.4528(10) 0.100(3) Uiso 1 1 d .
O6 O 0.3471(3) -0.4293(3) -0.6702(11) 0.216(4) Uiso 1 1 d D
C81 C 0.3811(3) -0.3939(3) -0.6694(13) 0.150(4) Uiso 1 1 d D
C82 C 0.40587(18) -0.40643(18) -0.6719(7) 0.0664(18) Uiso 1 1 d D
C83 C 0.3885(2) -0.4438(2) -0.6963(8) 0.082(2) Uiso 1 1 d D
C84 C 0.3532(2) -0.4547(2) -0.7415(9) 0.088(2) Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
O2 Zn1 O1 94.63(13) .
O2 Zn1 N3 146.93(14) .
O1 Zn1 N3 89.27(14) .
O2 Zn1 N2 89.56(14) .
O1 Zn1 N2 164.18(14) .
N3 Zn1 N2 79.07(14) .
O2 Zn1 N5 105.12(16) 2_545
O1 Zn1 N5 93.61(15) 2_545
N3 Zn1 N5 107.39(15) 2_545
N2 Zn1 N5 100.02(15) 2_545
O3 Zn2 O4 93.70(13) .
O3 Zn2 N6 150.23(14) .
O4 Zn2 N6 89.13(14) .
O3 Zn2 N1 97.42(15) .
O4 Zn2 N1 101.16(15) .
N6 Zn2 N1 111.09(15) .
O3 Zn2 N7 88.23(13) .
O4 Zn2 N7 159.05(14) .
N6 Zn2 N7 79.18(15) .
N1 Zn2 N7 99.26(16) .
C29 O1 Zn1 129.3(3) .
C9 O2 Zn1 128.7(3) .
C67 O3 Zn2 128.6(3) .
C47 O4 Zn2 127.9(3) .
C5 N1 C1 117.4(4) .
C5 N1 Zn2 125.3(3) .
C1 N1 Zn2 114.7(3) .
C16 N2 C17 123.5(4) .
C16 N2 Zn1 125.5(3) .
C17 N2 Zn1 110.9(2) .
C23 N3 C22 120.3(4) .
C23 N3 Zn1 124.4(3) .
C22 N3 Zn1 115.3(3) .
C37 N4 C36 114.8(5) .
C43 N5 C39 115.9(4) .
C43 N5 Zn1 121.6(3) 3_655
C39 N5 Zn1 118.5(3) 3_655
C54 N6 C55 121.2(4) .
C54 N6 Zn2 123.2(3) .
C55 N6 Zn2 115.4(3) .
C61 N7 C60 123.0(4) .
C61 N7 Zn2 126.8(3) .
C60 N7 Zn2 110.1(3) .
C75 N8 C74 115.2(5) .
N1 C1 C2 122.3(5) .
C3 C2 C1 120.1(5) .
C2 C3 C4 117.1(4) .
C2 C3 C6 119.4(5) .
C4 C3 C6 123.5(4) .
C5 C4 C3 118.4(5) .
N1 C5 C4 124.6(5) .
C7 C6 C11 117.2(5) .
C7 C6 C3 120.8(5) .
C11 C6 C3 121.8(5) .
C6 C7 C8 123.4(5) .
C7 C8 C9 119.6(4) .
C7 C8 C16 115.9(4) .
C9 C8 C16 124.4(4) .
O2 C9 C8 122.6(4) .
O2 C9 C10 119.7(4) .
C8 C9 C10 117.7(4) .
C11 C10 C9 118.6(4) .
C11 C10 C12 122.4(5) .
C9 C10 C12 118.9(4) .
C10 C11 C6 123.4(5) .
C10 C12 C15 110.4(4) .
C10 C12 C14 110.6(4) .
C15 C12 C14 110.1(4) .
C10 C12 C13 111.1(4) .
C15 C12 C13 107.5(5) .
C14 C12 C13 107.0(4) .
N2 C16 C8 125.1(4) .
N2 C17 C18 116.4(3) .
N2 C17 C22 107.7(3) .
C18 C17 C22 112.6(3) .
C17 C18 C19 110.0(4) .
C20 C19 C18 111.5(4) .
C19 C20 C21 113.3(4) .
C20 C21 C22 109.7(4) .
N3 C22 C21 116.2(3) .
N3 C22 C17 107.4(3) .
C21 C22 C17 110.7(3) .
N3 C23 C24 127.0(4) .
C25 C24 C23 116.0(4) .
C25 C24 C29 120.6(4) .
C23 C24 C29 123.4(4) .
C24 C25 C26 123.2(4) .
C25 C26 C27 115.5(4) .
C25 C26 C34 122.4(4) .
C27 C26 C34 121.9(4) .
C28 C27 C26 124.9(4) .
C27 C28 C29 119.0(4) .
C27 C28 C30 120.8(4) .
C29 C28 C30 120.1(4) .
O1 C29 C28 121.1(4) .
O1 C29 C24 122.0(4) .
C28 C29 C24 116.9(4) .
C32 C30 C33 107.7(4) .
C32 C30 C31 109.2(5) .
C33 C30 C31 108.1(4) .
C32 C30 C28 111.1(4) .
C33 C30 C28 111.8(4) .
C31 C30 C28 108.9(4) .
C35 C34 C38 115.6(5) .
C35 C34 C26 123.7(5) .
C38 C34 C26 120.8(4) .
C34 C35 C36 120.1(5) .
N4 C36 C35 125.1(5) .
N4 C37 C38 125.1(5) .
C34 C38 C37 119.2(5) .
N5 C39 C40 124.3(5) .
C39 C40 C41 120.7(5) .
C42 C41 C40 114.8(4) .
C42 C41 C44 123.6(5) .
C40 C41 C44 121.6(4) .
C41 C42 C43 121.4(5) .
N5 C43 C42 122.7(5) .
C49 C44 C45 117.5(4) .
C49 C44 C41 122.2(4) .
C45 C44 C41 120.3(4) .
C46 C45 C44 121.1(4) .
C45 C46 C54 114.6(4) .
C45 C46 C47 121.1(5) .
C54 C46 C47 124.3(4) .
O4 C47 C48 120.3(4) .
O4 C47 C46 122.1(4) .
C48 C47 C46 117.5(4) .
C49 C48 C47 119.3(4) .
C49 C48 C50 119.7(4) .
C47 C48 C50 121.0(4) .
C48 C49 C44 123.5(5) .
C53 C50 C51 108.3(4) .
C53 C50 C52 107.5(5) .
C51 C50 C52 109.0(4) .
C53 C50 C48 112.5(4) .
C51 C50 C48 110.2(4) .
C52 C50 C48 109.2(4) .
N6 C54 C46 126.1(4) .
N6 C55 C60 107.3(3) .
N6 C55 C56 117.1(3) .
C60 C55 C56 110.3(3) .
C57 C56 C55 111.1(4) .
C56 C57 C58 112.3(4) .
C57 C58 C59 109.9(4) .
C60 C59 C58 110.7(4) .
N7 C60 C59 117.2(3) .
N7 C60 C55 107.6(3) .
C59 C60 C55 111.1(3) .
N7 C61 C62 124.3(4) .
C67 C62 C63 120.0(4) .
C67 C62 C61 124.7(4) .
C63 C62 C61 114.7(4) .
C64 C63 C62 121.6(5) .
C63 C64 C65 118.3(5) .
C63 C64 C72 119.8(5) .
C65 C64 C72 121.6(4) .
C66 C65 C64 124.0(5) .
C65 C66 C67 117.5(5) .
C65 C66 C68 122.3(4) .
C67 C66 C68 120.1(4) .
O3 C67 C62 122.5(4) .
O3 C67 C66 119.1(4) .
C62 C67 C66 118.4(4) .
C66 C68 C70 111.4(4) .
C66 C68 C71 109.8(4) .
C70 C68 C71 107.5(5) .
C66 C68 C69 112.7(4) .
C70 C68 C69 106.4(4) .
C71 C68 C69 108.9(5) .
C73 C72 C76 115.2(4) .
C73 C72 C64 123.5(4) .
C76 C72 C64 121.2(5) .
C74 C73 C72 121.6(5) .
N8 C74 C73 123.7(5) .
N8 C75 C76 124.6(5) .
C75 C76 C72 119.7(5) .
C80 O5 C77 105.3(9) .
C78 C77 O5 103.4(8) .
C77 C78 C79 114.8(8) .
C78 C79 C80 100.7(8) .
O5 C80 C79 104.9(9) .
C84 O6 C81 108.8(9) .
C82 C81 O6 98.6(9) .
C83 C82 C81 111.5(8) .
C82 C83 C84 107.4(7) .
C83 C84 O6 99.8(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.955(3) .
Zn1 O1 1.983(3) .
Zn1 N3 2.080(4) .
Zn1 N2 2.080(4) .
Zn1 N5 2.081(4) 2_545
Zn2 O3 1.976(3) .
Zn2 O4 1.982(3) .
Zn2 N6 2.073(4) .
Zn2 N1 2.092(4) .
Zn2 N7 2.093(4) .
O1 C29 1.293(6) .
O2 C9 1.300(6) .
O3 C67 1.311(6) .
O4 C47 1.290(6) .
N1 C5 1.329(6) .
N1 C1 1.334(6) .
N2 C16 1.266(6) .
N2 C17 1.465(5) .
N3 C23 1.291(6) .
N3 C22 1.469(5) .
N4 C37 1.302(7) .
N4 C36 1.325(8) .
N5 C43 1.339(7) .
N5 C39 1.347(6) .
N5 Zn1 2.081(4) 3_655
N6 C54 1.293(6) .
N6 C55 1.480(5) .
N7 C61 1.272(6) .
N7 C60 1.467(5) .
N8 C75 1.341(8) .
N8 C74 1.365(7) .
C1 C2 1.391(7) .
C2 C3 1.387(7) .
C3 C4 1.403(7) .
C3 C6 1.488(7) .
C4 C5 1.373(7) .
C6 C7 1.357(7) .
C6 C11 1.414(7) .
C7 C8 1.396(7) .
C8 C9 1.427(7) .
C8 C16 1.465(7) .
C9 C10 1.452(7) .
C10 C11 1.374(7) .
C10 C12 1.542(7) .
C12 C15 1.544(7) .
C12 C14 1.547(7) .
C12 C13 1.550(7) .
C17 C18 1.501(6) .
C17 C22 1.534(5) .
C18 C19 1.541(6) .
C19 C20 1.511(6) .
C20 C21 1.516(6) .
C21 C22 1.533(6) .
C23 C24 1.454(6) .
C24 C25 1.376(7) .
C24 C29 1.454(6) .
C25 C26 1.388(7) .
C26 C27 1.422(7) .
C26 C34 1.480(7) .
C27 C28 1.368(7) .
C28 C29 1.434(6) .
C28 C30 1.562(7) .
C30 C32 1.489(7) .
C30 C33 1.531(7) .
C30 C31 1.551(7) .
C34 C35 1.370(7) .
C34 C38 1.391(7) .
C35 C36 1.377(7) .
C37 C38 1.393(7) .
C39 C40 1.352(7) .
C40 C41 1.410(7) .
C41 C42 1.375(7) .
C41 C44 1.464(6) .
C42 C43 1.395(7) .
C44 C49 1.402(7) .
C44 C45 1.407(7) .
C45 C46 1.388(7) .
C46 C54 1.444(7) .
C46 C47 1.450(7) .
C47 C48 1.419(6) .
C48 C49 1.394(7) .
C48 C50 1.550(7) .
C50 C53 1.527(7) .
C50 C51 1.532(7) .
C50 C52 1.537(7) .
C55 C60 1.536(5) .
C55 C56 1.540(6) .
C56 C57 1.507(7) .
C57 C58 1.528(6) .
C58 C59 1.531(6) .
C59 C60 1.514(6) .
C61 C62 1.444(7) .
C62 C67 1.413(7) .
C62 C63 1.422(7) .
C63 C64 1.370(7) .
C64 C65 1.397(7) .
C64 C72 1.490(7) .
C65 C66 1.387(7) .
C66 C67 1.462(7) .
C66 C68 1.515(7) .
C68 C70 1.525(7) .
C68 C71 1.532(7) .
C68 C69 1.541(7) .
C72 C73 1.393(7) .
C72 C76 1.415(7) .
C73 C74 1.371(7) .
C75 C76 1.392(7) .
O5 C80 1.534(13) .
O5 C77 1.555(12) .
C77 C78 1.457(11) .
C78 C79 1.463(11) .
C79 C80 1.553(14) .
O6 C84 1.487(12) .
O6 C81 1.560(12) .
C81 C82 1.476(12) .
C82 C83 1.473(10) .
C83 C84 1.480(12) .
