#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:45:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178822 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/76/4107656.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_4107656
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            'C258 H324 N24 O18 Zn6'
_chemical_formula_weight         4441.63
_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                   45.0370(19)
_cell_length_b                   45.0370(19)
_cell_length_c                   10.3862(9)
_cell_measurement_temperature    273(2)
_cell_volume                     18244.3(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.1161
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31800
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.648
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             7092
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    Geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         14160
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0646
_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)+(0.0783P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1802
_reflns_number_gt                8090
_reflns_number_total             14160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja078317n-file003_2.cif
_cod_data_source_block           1-6pentanol
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4107656
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 0.21562(3) 0.39198(3) 0.07020(8) 0.0384(3) Uani 1 1 d .
Zn2 Zn 0.05872(3) 0.50963(3) 0.48554(7) 0.0384(3) Uani 1 1 d .
O1 O 0.20938(18) 0.42976(18) 0.0116(7) 0.0461(19) Uani 1 1 d .
O2 O 0.24924(19) 0.3985(2) -0.0654(7) 0.049(2) Uani 1 1 d .
O3 O 0.06653(18) 0.48190(18) 0.6147(7) 0.048(2) Uani 1 1 d .
O4 O 0.0950(2) 0.55427(19) 0.5523(7) 0.053(2) Uani 1 1 d .
N1 N 0.0823(2) 0.4981(2) 0.3344(9) 0.047(3) Uani 1 1 d .
N2 N 0.1651(2) 0.3676(2) 0.1386(7) 0.039(2) Uani 1 1 d .
N3 N 0.2066(2) 0.3417(2) 0.0924(8) 0.042(2) Uani 1 1 d .
N4 N 0.3518(3) 0.2857(3) -0.1912(11) 0.067(3) Uani 1 1 d .
N5 N 0.1647(2) 0.7489(2) 0.2202(9) 0.044(2) Uani 1 1 d .
N6 N 0.0375(2) 0.5344(2) 0.3857(8) 0.040(2) Uani 1 1 d .
N7 N 0.0070(2) 0.4731(2) 0.4861(8) 0.040(2) Uani 1 1 d .
N8 N -0.0463(4) 0.2685(3) 0.7503(11) 0.076(4) Uani 1 1 d .
C1 C 0.0705(3) 0.4655(3) 0.3047(11) 0.055(3) Uani 1 1 d .
H1A H 0.0481 0.4500 0.3288 0.066 Uiso 1 1 calc R
C2 C 0.0886(3) 0.4520(3) 0.2406(10) 0.044(3) Uani 1 1 d .
H2A H 0.0782 0.4287 0.2219 0.053 Uiso 1 1 calc R
C3 C 0.1230(3) 0.4748(3) 0.2053(10) 0.044(3) Uani 1 1 d .
C4 C 0.1343(3) 0.5109(3) 0.2259(12) 0.059(4) Uani 1 1 d .
H4A H 0.1554 0.5279 0.1947 0.071 Uiso 1 1 calc R
C5 C 0.1127(3) 0.5193(3) 0.2938(10) 0.045(3) Uani 1 1 d .
H5A H 0.1210 0.5424 0.3112 0.054 Uiso 1 1 calc R
C6 C 0.1445(2) 0.4625(3) 0.1509(10) 0.037(3) Uani 1 1 d .
C7 C 0.1733(3) 0.4838(3) 0.0792(11) 0.051(3) Uani 1 1 d .
H7A H 0.1782 0.5062 0.0655 0.061 Uiso 1 1 calc R
C8 C 0.1954(3) 0.4738(3) 0.0261(11) 0.044(3) Uani 1 1 d .
C9 C 0.1896(3) 0.4402(3) 0.0544(9) 0.032(2) Uani 1 1 d .
C10 C 0.1598(3) 0.4184(3) 0.1264(10) 0.042(3) Uani 1 1 d .
C11 C 0.1375(3) 0.4295(3) 0.1719(11) 0.045(3) Uani 1 1 d .
H11A H 0.1178 0.4144 0.2167 0.054 Uiso 1 1 calc R
C12 C 0.2268(3) 0.4985(3) -0.0548(11) 0.046(3) Uani 1 1 d .
C13 C 0.2610(3) 0.5058(3) 0.0115(14) 0.081(4) Uani 1 1 d .
H13A H 0.2614 0.4848 0.0198 0.122 Uiso 1 1 calc R
H13B H 0.2625 0.5155 0.0953 0.122 Uiso 1 1 calc R
H13C H 0.2801 0.5217 -0.0400 0.122 Uiso 1 1 calc R
C14 C 0.2288(3) 0.5338(3) -0.0695(15) 0.086(4) Uani 1 1 d .
H14A H 0.2079 0.5305 -0.1065 0.128 Uiso 1 1 calc R
H14B H 0.2477 0.5483 -0.1247 0.128 Uiso 1 1 calc R
H14C H 0.2322 0.5444 0.0135 0.128 Uiso 1 1 calc R
C15 C 0.2234(3) 0.4826(3) -0.1901(13) 0.083(5) Uani 1 1 d .
H15A H 0.2217 0.4606 -0.1816 0.124 Uiso 1 1 calc R
H15B H 0.2432 0.4974 -0.2408 0.124 Uiso 1 1 calc R
H15C H 0.2032 0.4799 -0.2317 0.124 Uiso 1 1 calc R
C16 C 0.1492(3) 0.3832(3) 0.1587(9) 0.041(3) Uani 1 1 d .
H16A H 0.1281 0.3707 0.1994 0.049 Uiso 1 1 calc R
C17 C 0.1503(2) 0.3301(2) 0.1666(9) 0.047(2) Uani 1 1 d .
H17A H 0.1387 0.3172 0.0886 0.057 Uiso 1 1 calc R
C18 C 0.1243(3) 0.3163(3) 0.2775(12) 0.054(3) Uani 1 1 d .
H18A H 0.1048 0.3191 0.2567 0.065 Uiso 1 1 calc R
H18B H 0.1348 0.3292 0.3554 0.065 Uiso 1 1 calc R
C19 C 0.1121(3) 0.2780(3) 0.2997(11) 0.067(3) Uani 1 1 d .
H19A H 0.0968 0.2698 0.3734 0.081 Uiso 1 1 calc R
H19B H 0.0993 0.2649 0.2250 0.081 Uiso 1 1 calc R
C20 C 0.1411(2) 0.2719(2) 0.3224(8) 0.057(2) Uiso 1 1 d .
H20A H 0.1324 0.2475 0.3307 0.069 Uiso 1 1 calc R
H20B H 0.1523 0.2828 0.4026 0.069 Uiso 1 1 calc R
C21 C 0.1673(3) 0.2862(3) 0.2121(11) 0.052(3) Uani 1 1 d .
H21A H 0.1864 0.2827 0.2313 0.062 Uiso 1 1 calc R
H21B H 0.1567 0.2741 0.1329 0.062 Uiso 1 1 calc R
C22 C 0.1803(2) 0.3242(2) 0.1946(8) 0.0420(19) Uani 1 1 d .
H22A H 0.1906 0.3355 0.2764 0.050 Uiso 1 1 calc R
C23 C 0.2201(3) 0.3270(3) 0.0320(10) 0.040(3) Uani 1 1 d .
H23A H 0.2107 0.3035 0.0420 0.048 Uiso 1 1 calc R
C24 C 0.2491(3) 0.3447(3) -0.0502(10) 0.037(3) Uani 1 1 d .
C25 C 0.2635(3) 0.3797(3) -0.0859(9) 0.040(3) Uani 1 1 d .
C26 C 0.2984(3) 0.3968(3) -0.1460(10) 0.043(3) Uani 1 1 d .
C27 C 0.3121(3) 0.3765(3) -0.1709(9) 0.043(3) Uani 1 1 d .
H27A H 0.3337 0.3868 -0.2092 0.052 Uiso 1 1 calc R
C28 C 0.2964(3) 0.3413(3) -0.1436(10) 0.034(3) Uani 1 1 d .
C29 C 0.2668(3) 0.3275(3) -0.0842(11) 0.049(3) Uani 1 1 d .
H29A H 0.2566 0.3044 -0.0628 0.059 Uiso 1 1 calc R
C30 C 0.3174(3) 0.4362(3) -0.1723(11) 0.050(3) Uani 1 1 d .
C31 C 0.2970(4) 0.4443(4) -0.2681(13) 0.086(5) Uani 1 1 d .
H31A H 0.2932 0.4310 -0.3449 0.129 Uiso 1 1 calc R
H31B H 0.3095 0.4683 -0.2890 0.129 Uiso 1 1 calc R
H31C H 0.2753 0.4387 -0.2309 0.129 Uiso 1 1 calc R
C32 C 0.3504(3) 0.4483(3) -0.2302(13) 0.068(4) Uani 1 1 d .
H32A H 0.3640 0.4424 -0.1763 0.102 Uiso 1 1 calc R
H32B H 0.3617 0.4727 -0.2397 0.102 Uiso 1 1 calc R
H32C H 0.3476 0.4378 -0.3132 0.102 Uiso 1 1 calc R
C33 C 0.3231(3) 0.4567(3) -0.0505(12) 0.070(4) Uani 1 1 d .
H33A H 0.3353 0.4508 0.0108 0.105 Uiso 1 1 calc R
H33B H 0.3013 0.4515 -0.0149 0.105 Uiso 1 1 calc R
H33C H 0.3363 0.4807 -0.0699 0.105 Uiso 1 1 calc R
C34 C 0.3163(3) 0.3237(3) -0.1690(9) 0.045(3) Uani 1 1 d .
C35 C 0.2991(3) 0.2866(3) -0.1708(11) 0.056(3) Uani 1 1 d .
H35A H 0.2754 0.2739 -0.1617 0.067 Uiso 1 1 calc R
C36 C 0.3177(4) 0.2699(4) -0.1861(14) 0.077(4) Uani 1 1 d .
H36A H 0.3056 0.2461 -0.1931 0.093 Uiso 1 1 calc R
C37 C 0.3666(4) 0.3199(4) -0.1944(13) 0.074(4) Uani 1 1 d .
H37A H 0.3902 0.3322 -0.2069 0.089 Uiso 1 1 calc R
C38 C 0.3505(3) 0.3382(3) -0.1811(10) 0.049(3) Uani 1 1 d .
H38A H 0.3638 0.3620 -0.1803 0.059 Uiso 1 1 calc R
C39 C 0.1871(3) 0.7390(3) 0.2692(11) 0.057(3) Uani 1 1 d .
H39A H 0.2106 0.7539 0.2616 0.068 Uiso 1 1 calc R
C40 C 0.1760(3) 0.7085(3) 0.3272(11) 0.051(3) Uani 1 1 d .
H40A H 0.1921 0.7025 0.3525 0.061 Uiso 1 1 calc R
C41 C 0.1437(3) 0.6871(3) 0.3496(10) 0.044(3) Uani 1 1 d .
C42 C 0.1213(3) 0.6971(3) 0.3045(11) 0.055(3) Uani 1 1 d .
H42A H 0.0979 0.6822 0.3163 0.066 Uiso 1 1 calc R
C43 C 0.1309(3) 0.7272(3) 0.2440(10) 0.047(3) Uani 1 1 d .
H43A H 0.1146 0.7329 0.2190 0.057 Uiso 1 1 calc R
C44 C 0.1309(3) 0.6532(3) 0.4062(10) 0.051(3) Uani 1 1 d .
C45 C 0.1512(3) 0.6443(3) 0.4879(10) 0.043(3) Uani 1 1 d .
H45A H 0.1733 0.6614 0.5087 0.052 Uiso 1 1 calc R
C46 C 0.1395(3) 0.6119(3) 0.5367(10) 0.043(3) Uani 1 1 d .
C47 C 0.1058(3) 0.5855(3) 0.5054(11) 0.048(3) Uani 1 1 d .
C48 C 0.0847(3) 0.5926(3) 0.4211(10) 0.041(3) Uani 1 1 d .
C49 C 0.0983(3) 0.6261(3) 0.3768(10) 0.045(3) Uani 1 1 d .
H49A H 0.0846 0.6307 0.3232 0.054 Uiso 1 1 calc R
C50 C 0.1630(3) 0.6057(3) 0.6275(12) 0.059(3) Uani 1 1 d .
C51 C 0.1459(3) 0.5912(3) 0.7565(12) 0.074(4) Uani 1 1 d .
H51A H 0.1608 0.5868 0.8090 0.112 Uiso 1 1 calc R
H51B H 0.1247 0.5702 0.7428 0.112 Uiso 1 1 calc R
H51C H 0.1414 0.6074 0.7991 0.112 Uiso 1 1 calc R
C52 C 0.1969(3) 0.6371(3) 0.6511(14) 0.079(4) Uani 1 1 d .
H52A H 0.2108 0.6312 0.7038 0.119 Uiso 1 1 calc R
H52B H 0.1935 0.6540 0.6943 0.119 Uiso 1 1 calc R
H52C H 0.2082 0.6461 0.5704 0.119 Uiso 1 1 calc R
C53 C 0.1697(3) 0.5786(3) 0.5657(12) 0.071(4) Uani 1 1 d .
H53A H 0.1845 0.5746 0.6204 0.107 Uiso 1 1 calc R
H53B H 0.1804 0.5866 0.4833 0.107 Uiso 1 1 calc R
H53C H 0.1483 0.5576 0.5548 0.107 Uiso 1 1 calc R
C54 C 0.0509(3) 0.5673(3) 0.3703(10) 0.046(3) Uani 1 1 d .
H54A H 0.0384 0.5752 0.3248 0.055 Uiso 1 1 calc R
C55 C 0.0052(2) 0.5102(2) 0.3269(8) 0.044(2) Uani 1 1 d .
H55A H 0.0104 0.4987 0.2581 0.052 Uiso 1 1 calc R
C56 C -0.0154(3) 0.5250(3) 0.2655(11) 0.054(3) Uani 1 1 d .
H56A H -0.0216 0.5364 0.3305 0.065 Uiso 1 1 calc R
H56B H -0.0017 0.5417 0.2005 0.065 Uiso 1 1 calc R
C57 C -0.0477(3) 0.4961(3) 0.2041(10) 0.062(3) Uani 1 1 d .
H57A H -0.0413 0.4864 0.1333 0.074 Uiso 1 1 calc R
H57B H -0.0615 0.5053 0.1696 0.074 Uiso 1 1 calc R
C58 C -0.0690(2) 0.4679(2) 0.3015(8) 0.061(2) Uiso 1 1 d .
H58A H -0.0773 0.4771 0.3677 0.074 Uiso 1 1 calc R
H58B H -0.0887 0.4496 0.2582 0.074 Uiso 1 1 calc R
C59 C -0.0485(3) 0.4535(3) 0.3638(12) 0.059(3) Uani 1 1 d .
H59A H -0.0421 0.4421 0.2996 0.071 Uiso 1 1 calc R
H59B H -0.0623 0.4368 0.4289 0.071 Uiso 1 1 calc R
C60 C -0.01601(19) 0.4830(2) 0.4259(8) 0.043(2) Uani 1 1 d .
H60A H -0.0232 0.4936 0.4919 0.051 Uiso 1 1 calc R
C61 C -0.0050(3) 0.4435(3) 0.5421(10) 0.040(3) Uani 1 1 d .
H61A H -0.0287 0.4293 0.5394 0.048 Uiso 1 1 calc R
C62 C 0.0141(3) 0.4298(3) 0.6088(10) 0.040(3) Uani 1 1 d .
C63 C 0.0498(3) 0.4493(3) 0.6358(10) 0.038(3) Uani 1 1 d .
C64 C 0.0658(3) 0.4324(3) 0.6911(10) 0.037(3) Uani 1 1 d .
C65 C 0.0459(3) 0.3979(3) 0.7184(10) 0.047(3) Uani 1 1 d .
H65A H 0.0569 0.3873 0.7567 0.056 Uiso 1 1 calc R
C66 C 0.0112(3) 0.3776(3) 0.6946(10) 0.041(3) Uani 1 1 d .
C67 C -0.0053(3) 0.3955(3) 0.6406(8) 0.034(3) Uani 1 1 d .
H67A H -0.0289 0.3839 0.6276 0.041 Uiso 1 1 calc R
C68 C 0.1039(3) 0.4507(3) 0.7138(12) 0.052(3) Uani 1 1 d .
C69 C 0.1162(3) 0.4809(3) 0.8057(12) 0.069(4) Uani 1 1 d .
H69A H 0.1093 0.4966 0.7737 0.104 Uiso 1 1 calc R
H69B H 0.1407 0.4925 0.8121 0.104 Uiso 1 1 calc R
H69C H 0.1063 0.4728 0.8892 0.104 Uiso 1 1 calc R
C70 C 0.1221(3) 0.4633(3) 0.5790(13) 0.079(4) Uani 1 1 d .
H70A H 0.1159 0.4790 0.5417 0.118 Uiso 1 1 calc R
H70B H 0.1149 0.4439 0.5230 0.118 Uiso 1 1 calc R
H70C H 0.1465 0.4746 0.5903 0.118 Uiso 1 1 calc R
C71 C 0.1163(3) 0.4254(3) 0.7730(14) 0.072(4) Uani 1 1 d .
H71A H 0.1407 0.4379 0.7861 0.108 Uiso 1 1 calc R
H71B H 0.1106 0.4068 0.7142 0.108 Uiso 1 1 calc R
H71C H 0.1050 0.4163 0.8538 0.108 Uiso 1 1 calc R
C72 C -0.0104(3) 0.3399(2) 0.7106(10) 0.041(3) Uani 1 1 d .
C73 C 0.0077(3) 0.3212(3) 0.7238(11) 0.054(3) Uani 1 1 d .
H73A H 0.0315 0.3320 0.7198 0.065 Uiso 1 1 calc R
C74 C -0.0130(4) 0.2852(3) 0.7433(11) 0.052(3) Uani 1 1 d .
H74A H -0.0018 0.2726 0.7517 0.062 Uiso 1 1 calc R
C75 C -0.0616(4) 0.2874(3) 0.7289(12) 0.063(4) Uani 1 1 d .
H75A H -0.0853 0.2759 0.7217 0.076 Uiso 1 1 calc R
C76 C -0.0444(3) 0.3224(3) 0.7170(11) 0.048(3) Uani 1 1 d .
H76A H -0.0566 0.3340 0.7135 0.057 Uiso 1 1 calc R
O5 O 0.2626(6) 0.6481(6) 0.266(2) 0.367(8) Uiso 1 1 d D
C77 C 0.2774(9) 0.6601(9) 0.018(3) 0.367(8) Uiso 1 1 d D
C78 C 0.2499(8) 0.6513(9) 0.129(3) 0.367(8) Uiso 1 1 d D
C79 C 0.2170(8) 0.6466(8) 0.202(3) 0.367(8) Uiso 1 1 d D
C80 C 0.1908(7) 0.6155(7) 0.136(4) 0.367(8) Uiso 1 1 d D
C81 C 0.1578(7) 0.6151(9) 0.145(4) 0.367(8) Uiso 1 1 d D
O6 O 0.3150(7) 0.7057(7) 0.365(3) 0.437(9) Uiso 1 1 d D
C82 C 0.3086(9) 0.7139(10) 0.608(4) 0.437(9) Uiso 1 1 d D
C83 C 0.2922(9) 0.7061(9) 0.474(3) 0.437(9) Uiso 1 1 d D
C84 C 0.2754(7) 0.7278(9) 0.456(4) 0.437(9) Uiso 1 1 d D
C85 C 0.3042(8) 0.7642(9) 0.427(5) 0.437(9) Uiso 1 1 d D
C86 C 0.2837(11) 0.7828(10) 0.415(5) 0.437(9) 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_1
_geom_angle_site_symmetry_3
O1 Zn1 O2 94.7(3) . .
O1 Zn1 N2 88.3(3) . .
O2 Zn1 N2 150.3(3) . .
O1 Zn1 N5 100.9(3) . 2_665
O2 Zn1 N5 97.0(3) . 2_665
N2 Zn1 N5 111.4(3) . 2_665
O1 Zn1 N3 159.4(3) . .
O2 Zn1 N3 87.6(3) . .
N2 Zn1 N3 79.9(3) . .
N5 Zn1 N3 99.0(3) 2_665 .
O4 Zn2 O3 95.0(3) . .
O4 Zn2 N7 146.6(3) . .
O3 Zn2 N7 88.9(3) . .
O4 Zn2 N6 89.8(3) . .
O3 Zn2 N6 162.4(3) . .
N7 Zn2 N6 78.0(3) . .
O4 Zn2 N1 104.5(4) . .
O3 Zn2 N1 94.6(4) . .
N7 Zn2 N1 108.2(3) . .
N6 Zn2 N1 100.6(3) . .
C9 O1 Zn1 130.0(7) . .
C25 O2 Zn1 127.4(7) . .
C63 O3 Zn2 130.2(7) . .
C47 O4 Zn2 128.9(7) . .
C5 N1 C1 115.7(9) . .
C5 N1 Zn2 123.0(8) . .
C1 N1 Zn2 118.4(7) . .
C16 N2 C17 123.0(9) . .
C16 N2 Zn1 122.8(8) . .
C17 N2 Zn1 114.2(6) . .
C23 N3 C22 122.5(9) . .
C23 N3 Zn1 128.5(8) . .
C22 N3 Zn1 109.0(6) . .
C36 N4 C37 113.1(12) . .
C43 N5 C39 115.7(10) . .
C43 N5 Zn1 116.5(8) . 3_565
C39 N5 Zn1 124.9(8) . 3_565
C54 N6 C55 121.7(9) . .
C54 N6 Zn2 126.8(8) . .
C55 N6 Zn2 111.5(6) . .
C61 N7 C60 120.5(8) . .
C61 N7 Zn2 123.0(7) . .
C60 N7 Zn2 116.4(6) . .
C74 N8 C75 115.3(12) . .
N1 C1 C2 126.4(11) . .
C1 C2 C3 118.1(11) . .
C2 C3 C6 121.6(10) . .
C2 C3 C4 114.7(10) . .
C6 C3 C4 123.7(10) . .
C5 C4 C3 118.2(11) . .
N1 C5 C4 126.3(11) . .
C11 C6 C7 117.9(10) . .
C11 C6 C3 120.9(10) . .
C7 C6 C3 121.2(10) . .
C6 C7 C8 124.0(11) . .
C7 C8 C9 118.5(10) . .
C7 C8 C12 121.8(10) . .
C9 C8 C12 119.5(9) . .
O1 C9 C10 121.5(9) . .
O1 C9 C8 121.7(9) . .
C10 C9 C8 116.8(9) . .
C11 C10 C9 121.8(10) . .
C11 C10 C16 114.1(10) . .
C9 C10 C16 124.0(10) . .
C6 C11 C10 120.7(11) . .
C8 C12 C15 108.6(10) . .
C8 C12 C14 110.8(9) . .
C15 C12 C14 109.0(10) . .
C8 C12 C13 111.3(9) . .
C15 C12 C13 110.8(10) . .
C14 C12 C13 106.2(10) . .
N2 C16 C10 127.6(10) . .
N2 C17 C22 107.4(7) . .
N2 C17 C18 114.8(8) . .
C22 C17 C18 110.5(7) . .
C17 C18 C19 109.6(9) . .
C20 C19 C18 112.1(8) . .
C19 C20 C21 111.6(8) . .
C22 C21 C20 110.2(8) . .
N3 C22 C21 116.3(7) . .
N3 C22 C17 107.9(7) . .
C21 C22 C17 109.9(7) . .
N3 C23 C24 123.4(10) . .
C29 C24 C25 118.5(10) . .
C29 C24 C23 117.2(10) . .
C25 C24 C23 123.9(10) . .
O2 C25 C24 125.1(9) . .
O2 C25 C26 117.7(10) . .
C24 C25 C26 117.1(10) . .
C27 C26 C25 116.6(10) . .
C27 C26 C30 123.8(10) . .
C25 C26 C30 119.5(10) . .
C26 C27 C28 125.4(10) . .
C29 C28 C27 116.5(10) . .
C29 C28 C34 125.1(10) . .
C27 C28 C34 118.0(9) . .
C28 C29 C24 125.6(11) . .
C32 C30 C33 106.9(11) . .
C32 C30 C31 105.7(10) . .
C33 C30 C31 109.9(11) . .
C32 C30 C26 112.3(10) . .
C33 C30 C26 112.1(9) . .
C31 C30 C26 109.7(11) . .
C38 C34 C35 112.5(11) . .
C38 C34 C28 127.3(11) . .
C35 C34 C28 120.0(10) . .
C36 C35 C34 120.5(12) . .
N4 C36 C35 124.2(13) . .
N4 C37 C38 126.4(14) . .
C34 C38 C37 123.0(13) . .
C40 C39 N5 122.3(11) . .
C41 C40 C39 122.8(11) . .
C40 C41 C42 115.3(10) . .
C40 C41 C44 123.7(11) . .
C42 C41 C44 120.7(12) . .
C43 C42 C41 124.4(12) . .
C42 C43 N5 119.3(11) . .
C49 C44 C45 114.8(10) . .
C49 C44 C41 121.3(11) . .
C45 C44 C41 123.8(11) . .
C46 C45 C44 123.5(11) . .
C45 C46 C47 119.0(11) . .
C45 C46 C50 118.9(11) . .
C47 C46 C50 122.1(10) . .
O4 C47 C46 118.4(10) . .
O4 C47 C48 121.6(11) . .
C46 C47 C48 120.0(11) . .
C49 C48 C47 117.3(11) . .
C49 C48 C54 116.6(10) . .
C47 C48 C54 126.0(10) . .
C48 C49 C44 125.3(11) . .
C52 C50 C51 108.7(11) . .
C52 C50 C53 107.8(11) . .
C51 C50 C53 106.5(11) . .
C52 C50 C46 113.6(11) . .
C51 C50 C46 111.7(10) . .
C53 C50 C46 108.3(10) . .
N6 C54 C48 123.4(10) . .
N6 C55 C60 108.2(7) . .
N6 C55 C56 116.8(8) . .
C60 C55 C56 111.3(7) . .
C57 C56 C55 109.4(9) . .
C56 C57 C58 111.5(9) . .
C59 C58 C57 112.2(8) . .
C58 C59 C60 109.3(9) . .
N7 C60 C55 106.4(7) . .
N7 C60 C59 115.6(8) . .
C55 C60 C59 110.8(8) . .
N7 C61 C62 127.8(10) . .
C67 C62 C63 122.0(10) . .
C67 C62 C61 114.2(10) . .
C63 C62 C61 123.8(10) . .
O3 C63 C64 121.4(9) . .
O3 C63 C62 120.4(10) . .
C64 C63 C62 118.2(9) . .
C65 C64 C63 118.2(9) . .
C65 C64 C68 120.5(9) . .
C63 C64 C68 121.2(9) . .
C64 C65 C66 126.4(10) . .
C65 C66 C67 115.0(10) . .
C65 C66 C72 127.9(11) . .
C67 C66 C72 117.0(10) . .
C62 C67 C66 120.0(10) . .
C64 C68 C69 113.1(10) . .
C64 C68 C70 107.6(9) . .
C69 C68 C70 110.1(11) . .
C64 C68 C71 111.9(9) . .
C69 C68 C71 107.1(10) . .
C70 C68 C71 106.9(10) . .
C76 C72 C73 118.1(10) . .
C76 C72 C66 125.8(11) . .
C73 C72 C66 116.1(11) . .
C74 C73 C72 116.1(12) . .
N8 C74 C73 125.2(12) . .
N8 C75 C76 124.5(13) . .
C72 C76 C75 120.4(11) . .
O5 C78 C79 85(2) . .
O5 C78 C77 114(3) . .
C79 C78 C77 160(3) . .
C80 C79 C78 98.9(15) . .
C79 C80 C81 107.8(18) . .
C84 C83 C82 107.7(17) . .
C84 C83 O6 118(3) . .
C82 C83 O6 115(3) . .
C83 C84 C85 106.6(17) . .
C84 C85 C86 100.3(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.955(7) .
Zn1 O2 1.980(7) .
Zn1 N2 2.095(8) .
Zn1 N5 2.101(9) 2_665
Zn1 N3 2.102(9) .
Zn2 O4 1.976(8) .
Zn2 O3 1.980(7) .
Zn2 N7 2.072(9) .
Zn2 N6 2.073(8) .
Zn2 N1 2.101(9) .
O1 C9 1.277(11) .
O2 C25 1.307(13) .
O3 C63 1.289(12) .
O4 C47 1.329(13) .
N1 C5 1.285(13) .
N1 C1 1.325(13) .
N2 C16 1.243(12) .
N2 C17 1.504(11) .
N3 C23 1.269(12) .
N3 C22 1.488(11) .
N4 C36 1.335(16) .
N4 C37 1.337(17) .
N5 C43 1.360(12) .
N5 C39 1.389(13) .
N5 Zn1 2.101(9) 3_565
N6 C54 1.299(12) .
N6 C55 1.447(11) .
N7 C61 1.299(12) .
N7 C60 1.459(10) .
N8 C74 1.300(16) .
N8 C75 1.356(15) .
C1 C2 1.402(13) .
C2 C3 1.414(14) .
C3 C6 1.451(14) .
C3 C4 1.456(15) .
C4 C5 1.400(14) .
C6 C11 1.370(13) .
C6 C7 1.384(14) .
C7 C8 1.396(14) .
C8 C9 1.431(13) .
C8 C12 1.539(14) .
C9 C10 1.416(14) .
C10 C11 1.412(14) .
C10 C16 1.451(15) .
C12 C15 1.550(16) .
C12 C14 1.554(15) .
C12 C13 1.565(15) .
C17 C22 1.532(11) .
C17 C18 1.534(13) .
C18 C19 1.547(14) .
C19 C20 1.478(12) .
C20 C21 1.537(13) .
C21 C22 1.514(12) .
C23 C24 1.424(14) .
C24 C29 1.403(14) .
C24 C25 1.423(14) .
C25 C26 1.500(14) .
C26 C27 1.357(14) .
C26 C30 1.560(16) .
C27 C28 1.406(14) .
C28 C29 1.312(14) .
C28 C34 1.487(14) .
C30 C32 1.434(15) .
C30 C33 1.511(16) .
C30 C31 1.518(16) .
C34 C38 1.345(15) .
C34 C35 1.448(15) .
C35 C36 1.385(15) .
C37 C38 1.348(16) .
C39 C40 1.344(15) .
C40 C41 1.306(15) .
C41 C42 1.377(15) .
C41 C44 1.458(14) .
C42 C43 1.352(15) .
C44 C49 1.397(15) .
C44 C45 1.441(14) .
C45 C46 1.378(14) .
C46 C47 1.421(15) .
C46 C50 1.542(15) .
C47 C48 1.442(14) .
C48 C49 1.390(14) .
C48 C54 1.470(15) .
C50 C52 1.492(16) .
C50 C51 1.521(16) .
C50 C53 1.539(16) .
C55 C60 1.516(11) .
C55 C56 1.525(13) .
C56 C57 1.523(14) .
C57 C58 1.528(12) .
C58 C59 1.512(13) .
C59 C60 1.542(13) .
C61 C62 1.459(13) .
C62 C67 1.381(14) .
C62 C63 1.425(14) .
C63 C64 1.409(14) .
C64 C65 1.379(14) .
C64 C68 1.505(14) .
C65 C66 1.381(15) .
C66 C67 1.457(14) .
C66 C72 1.486(14) .
C68 C69 1.523(16) .
C68 C70 1.577(17) .
C68 C71 1.621(14) .
C72 C76 1.329(14) .
C72 C73 1.440(15) .
C73 C74 1.424(14) .
C75 C76 1.370(14) .
O5 C78 1.565(18) .
C77 C78 1.589(18) .
C78 C79 1.581(19) .
C79 C80 1.473(19) .
C80 C81 1.480(18) .
O6 C83 1.538(18) .
C82 C83 1.530(19) .
C83 C84 1.515(19) .
C84 C85 1.529(19) .
C85 C86 1.531(19) .
