#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:26:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180393 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/62/7206299.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_7206299
loop_
_publ_author_name
'Ren, Chen'
'Zhang, Ya-Nan'
'Shi, Wen-Juan'
'Liu, Bo'
'Wang, Yao-Yu'
'Shi, Qi-Zhen'
_publ_section_title
;
 Structural diversity of coordination polymers assembled from
 adamantane dicarboxylates and conformational bis-triazole ligand
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5179
_journal_paper_doi               10.1039/c1ce05299c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C30 H36 N6 O7 Zn'
_chemical_formula_sum            'C30 H36 N6 O7 Zn'
_chemical_formula_weight         658.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.379(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.793(3)
_cell_length_b                   21.363(4)
_cell_length_c                   10.187(2)
_cell_measurement_reflns_used    3016
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.446
_cell_measurement_theta_min      2.286
_cell_volume                     3506.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17281
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.9154
_exptl_absorpt_correction_T_min  0.7954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6242
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0778
_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)+(0.1861P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2420
_refine_ls_wR_factor_ref         0.2824
_reflns_number_gt                3669
_reflns_number_total             6242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05299c.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7206299
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.58544(4) -0.11208(3) 0.00394(6) 0.0664(3) Uani 1 1 d . . .
C1 C 0.7196(4) -0.0198(3) -0.0112(7) 0.0836(17) Uani 1 1 d . . .
H1 H 0.7466 -0.0489 -0.0513 0.100 Uiso 1 1 calc R . .
C2 C 0.6317(3) 0.0233(3) 0.0799(5) 0.0657(14) Uani 1 1 d . . .
H2 H 0.5866 0.0298 0.1144 0.079 Uiso 1 1 calc R . .
C3 C 0.6888(4) 0.1311(3) 0.1122(7) 0.0815(17) Uani 1 1 d . . .
H3A H 0.6369 0.1412 0.1315 0.098 Uiso 1 1 calc R . .
H3B H 0.6919 0.1561 0.0343 0.098 Uiso 1 1 calc R . .
C4 C 0.7600(3) 0.1496(3) 0.2349(6) 0.0685(15) Uani 1 1 d . . .
C5 C 0.7884(4) 0.1110(3) 0.3446(8) 0.094(2) Uani 1 1 d . . .
H5 H 0.7655 0.0713 0.3432 0.112 Uiso 1 1 calc R . .
C6 C 0.8504(4) 0.1299(3) 0.4573(7) 0.0908(19) Uani 1 1 d . . .
H6 H 0.8693 0.1019 0.5295 0.109 Uiso 1 1 calc R . .
C7 C 0.8856(3) 0.1884(3) 0.4676(7) 0.0748(16) Uani 1 1 d . . .
C8 C 0.8551(4) 0.2273(3) 0.3508(8) 0.105(2) Uani 1 1 d . . .
H8 H 0.8769 0.2673 0.3508 0.126 Uiso 1 1 calc R . .
C9 C 0.7945(4) 0.2072(3) 0.2388(7) 0.092(2) Uani 1 1 d . . .
H9 H 0.7765 0.2336 0.1637 0.110 Uiso 1 1 calc R . .
C10 C 0.9528(3) 0.2099(3) 0.5903(6) 0.0744(16) Uani 1 1 d . . .
C11 C 0.9969(4) 0.1682(3) 0.6844(8) 0.111(3) Uani 1 1 d . . .
H11 H 0.9854 0.1257 0.6727 0.133 Uiso 1 1 calc R . .
C12 C 1.0586(5) 0.1887(4) 0.7967(9) 0.117(3) Uani 1 1 d . . .
H12 H 1.0866 0.1592 0.8601 0.140 Uiso 1 1 calc R . .
C13 C 1.0801(3) 0.2496(3) 0.8189(7) 0.0796(17) Uani 1 1 d . . .
C14 C 1.0377(4) 0.2914(4) 0.7225(7) 0.102(2) Uani 1 1 d . . .
H14 H 1.0518 0.3336 0.7318 0.122 Uiso 1 1 calc R . .
C15 C 0.9740(4) 0.2719(3) 0.6113(7) 0.097(2) Uani 1 1 d . . .
H15 H 0.9449 0.3015 0.5493 0.116 Uiso 1 1 calc R . .
C16 C 1.1485(4) 0.2694(3) 0.9406(7) 0.093(2) Uani 1 1 d . . .
H16A H 1.1509 0.3147 0.9459 0.112 Uiso 1 1 calc R . .
H16B H 1.1381 0.2536 1.0235 0.112 Uiso 1 1 calc R . .
C17 C 1.2732(3) 0.1994(3) 0.9985(5) 0.0713(15) Uani 1 1 d . . .
H17 H 1.2633 0.1804 1.0745 0.086 Uiso 1 1 calc R . .
C18 C 1.3223(4) 0.2250(4) 0.8421(8) 0.099(2) Uani 1 1 d . . .
H18 H 1.3572 0.2271 0.7858 0.119 Uiso 1 1 calc R . .
C19 C 0.5390(4) -0.1189(2) -0.2667(5) 0.0631(14) Uani 1 1 d . . .
C20 C 0.4874(3) -0.1238(2) -0.4144(5) 0.0566(13) Uani 1 1 d . . .
C21 C 0.5416(3) -0.1144(2) -0.5107(5) 0.0554(12) Uani 1 1 d . . .
H21A H 0.5663 -0.0730 -0.4965 0.066 Uiso 1 1 calc R . .
H21B H 0.5862 -0.1449 -0.4895 0.066 Uiso 1 1 calc R . .
C22 C 0.4917(3) -0.1213(2) -0.6593(5) 0.0593(13) Uani 1 1 d . . .
C23 C 0.4551(4) -0.1859(3) -0.6827(6) 0.0755(16) Uani 1 1 d . . .
H23A H 0.4992 -0.2168 -0.6648 0.091 Uiso 1 1 calc R . .
H23B H 0.4222 -0.1902 -0.7772 0.091 Uiso 1 1 calc R . .
C24 C 0.4003(4) -0.1972(3) -0.5876(6) 0.0719(15) Uani 1 1 d . . .
H24 H 0.3771 -0.2396 -0.6026 0.086 Uiso 1 1 calc R . .
C25 C 0.4506(4) -0.1903(2) -0.4396(6) 0.0698(15) Uani 1 1 d . . .
H25A H 0.4951 -0.2209 -0.4181 0.084 Uiso 1 1 calc R . .
H25B H 0.4155 -0.1979 -0.3803 0.084 Uiso 1 1 calc R . .
C26 C 0.4168(3) -0.0769(2) -0.4464(5) 0.0591(13) Uani 1 1 d . . .
H26A H 0.4392 -0.0348 -0.4315 0.071 Uiso 1 1 calc R . .
H26B H 0.3824 -0.0836 -0.3856 0.071 Uiso 1 1 calc R . .
C27 C 0.3637(4) -0.0839(3) -0.5963(5) 0.0668(14) Uani 1 1 d . . .
H27 H 0.3179 -0.0537 -0.6158 0.080 Uiso 1 1 calc R . .
C28 C 0.4174(4) -0.0723(3) -0.6912(5) 0.0706(15) Uani 1 1 d . . .
H28A H 0.4395 -0.0300 -0.6783 0.085 Uiso 1 1 calc R . .
H28B H 0.3843 -0.0765 -0.7856 0.085 Uiso 1 1 calc R . .
C29 C 0.3295(4) -0.1497(3) -0.6193(6) 0.0836(18) Uani 1 1 d . . .
H29A H 0.2963 -0.1544 -0.7136 0.100 Uiso 1 1 calc R . .
H29B H 0.2939 -0.1574 -0.5607 0.100 Uiso 1 1 calc R . .
C30 C 0.5439(5) -0.1106(3) -0.7568(6) 0.084(2) Uani 1 1 d . . .
N1 N 0.6493(3) -0.0303(2) 0.0283(4) 0.0734(13) Uani 1 1 d . . .
N2 N 0.7431(4) 0.0407(3) 0.0183(6) 0.1036(18) Uani 1 1 d . . .
N3 N 0.6874(3) 0.0658(2) 0.0750(5) 0.0701(12) Uani 1 1 d . . .
N4 N 1.3345(3) 0.1846(2) 0.9471(4) 0.0695(12) Uani 1 1 d . . .
N5 N 1.2281(3) 0.2446(2) 0.9284(5) 0.0773(13) Uani 1 1 d . . .
N6 N 1.2577(4) 0.2610(3) 0.8256(7) 0.110(2) Uani 1 1 d . . .
O1 O 0.5008(2) -0.11408(18) -0.1746(4) 0.0746(11) Uani 1 1 d . . .
O2 O 0.6173(3) -0.1207(2) -0.2325(4) 0.0918(14) Uani 1 1 d . . .
O3 O 0.6194(4) -0.1001(3) -0.7125(5) 0.143(3) Uani 1 1 d . . .
O4 O 0.5087(3) -0.1142(2) -0.8834(4) 0.0887(14) Uani 1 1 d . . .
O5 O 0.2328(5) 0.0855(4) 0.2778(13) 0.225(4) Uani 1 1 d U . .
O6 O 0.2373(6) 0.0590(6) 0.5566(13) 0.267(5) Uani 1 1 d U . .
O7 O 0.9069(8) 0.0817(7) 0.9636(18) 0.346(8) Uani 1 1 d U . .
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
O4 Zn1 O1 96.78(17) 1_556 . ?
O4 Zn1 N4 109.91(18) 1_556 3_756 ?
O1 Zn1 N4 117.95(17) . 3_756 ?
O4 Zn1 N1 111.24(19) 1_556 . ?
O1 Zn1 N1 110.56(17) . . ?
N4 Zn1 N1 109.8(2) 3_756 . ?
N2 C1 N1 108.1(5) . . ?
N2 C1 H1 126.0 . . ?
N1 C1 H1 126.0 . . ?
N3 C2 N1 109.8(5) . . ?
N3 C2 H2 125.1 . . ?
N1 C2 H2 125.1 . . ?
N3 C3 C4 114.7(5) . . ?
N3 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
N3 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C9 C4 C5 118.5(5) . . ?
C9 C4 C3 119.4(6) . . ?
C5 C4 C3 122.0(6) . . ?
C4 C5 C6 121.0(6) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 122.6(6) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C6 C7 C8 115.0(6) . . ?
C6 C7 C10 123.3(6) . . ?
C8 C7 C10 121.7(6) . . ?
C9 C8 C7 121.5(6) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C4 C9 C8 121.4(6) . . ?
C4 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C15 117.0(6) . . ?
C11 C10 C7 121.2(6) . . ?
C15 C10 C7 121.8(6) . . ?
C10 C11 C12 120.6(7) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 123.1(7) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C12 C13 C14 116.6(6) . . ?
C12 C13 C16 121.2(6) . . ?
C14 C13 C16 122.3(6) . . ?
C13 C14 C15 121.1(7) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C10 C15 C14 121.7(7) . . ?
C10 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
N5 C16 C13 109.4(5) . . ?
N5 C16 H16A 109.8 . . ?
C13 C16 H16A 109.8 . . ?
N5 C16 H16B 109.8 . . ?
C13 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
N5 C17 N4 111.0(5) . . ?
N5 C17 H17 124.5 . . ?
N4 C17 H17 124.5 . . ?
N6 C18 N4 114.7(6) . . ?
N6 C18 H18 122.6 . . ?
N4 C18 H18 122.6 . . ?
O2 C19 O1 119.9(5) . . ?
O2 C19 C20 122.2(5) . . ?
O1 C19 C20 117.9(5) . . ?
C19 C20 C26 111.2(4) . . ?
C19 C20 C21 110.5(4) . . ?
C26 C20 C21 110.2(4) . . ?
C19 C20 C25 108.6(4) . . ?
C26 C20 C25 108.8(5) . . ?
C21 C20 C25 107.3(4) . . ?
C22 C21 C20 111.5(4) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 109.5(4) . . ?
C23 C22 C30 108.8(4) . . ?
C21 C22 C30 112.3(5) . . ?
C23 C22 C28 108.1(5) . . ?
C21 C22 C28 108.7(4) . . ?
C30 C22 C28 109.3(4) . . ?
C22 C23 C24 109.7(4) . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C25 C24 C29 109.2(4) . . ?
C25 C24 C23 110.4(5) . . ?
C29 C24 C23 109.4(5) . . ?
C25 C24 H24 109.3 . . ?
C29 C24 H24 109.3 . . ?
C23 C24 H24 109.3 . . ?
C24 C25 C20 109.9(4) . . ?
C24 C25 H25A 109.7 . . ?
C20 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
C20 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C20 C26 C27 110.4(4) . . ?
C20 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
C20 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C29 C27 C28 108.8(4) . . ?
C29 C27 C26 109.3(4) . . ?
C28 C27 C26 109.4(4) . . ?
C29 C27 H27 109.8 . . ?
C28 C27 H27 109.8 . . ?
C26 C27 H27 109.8 . . ?
C27 C28 C22 109.6(4) . . ?
C27 C28 H28A 109.8 . . ?
C22 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
C22 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C27 C29 C24 110.3(5) . . ?
C27 C29 H29A 109.6 . . ?
C24 C29 H29A 109.6 . . ?
C27 C29 H29B 109.6 . . ?
C24 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
O3 C30 O4 121.3(6) . . ?
O3 C30 C22 120.6(5) . . ?
O4 C30 C22 118.1(6) . . ?
C2 N1 C1 106.4(5) . . ?
C2 N1 Zn1 128.4(4) . . ?
C1 N1 Zn1 125.1(5) . . ?
N3 N2 C1 106.4(5) . . ?
C2 N3 N2 109.3(5) . . ?
C2 N3 C3 128.0(5) . . ?
N2 N3 C3 122.6(5) . . ?
C17 N4 C18 101.5(5) . . ?
C17 N4 Zn1 128.8(4) . 3_756 ?
C18 N4 Zn1 129.1(5) . 3_756 ?
C17 N5 N6 109.7(5) . . ?
C17 N5 C16 128.2(6) . . ?
N6 N5 C16 121.5(5) . . ?
C18 N6 N5 103.1(5) . . ?
C19 O1 Zn1 107.3(4) . . ?
C30 O4 Zn1 113.8(5) . 1_554 ?
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 O4 1.952(4) 1_556 ?
Zn1 O1 1.968(4) . ?
Zn1 N4 2.018(5) 3_756 ?
Zn1 N1 2.029(5) . ?
C1 N2 1.359(8) . ?
C1 N1 1.369(7) . ?
C1 H1 0.9300 . ?
C2 N3 1.315(7) . ?
C2 N1 1.328(7) . ?
C2 H2 0.9300 . ?
C3 N3 1.445(8) . ?
C3 C4 1.519(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.356(8) . ?
C4 C5 1.362(9) . ?
C5 C6 1.375(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.374(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.423(9) . ?
C7 C10 1.500(8) . ?
C8 C9 1.366(9) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.364(8) . ?
C10 C15 1.373(9) . ?
C11 C12 1.379(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.353(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.370(9) . ?
C13 C16 1.494(9) . ?
C14 C15 1.384(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N5 1.475(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N5 1.307(7) . ?
C17 N4 1.319(7) . ?
C17 H17 0.9300 . ?
C18 N6 1.300(8) . ?
C18 N4 1.345(7) . ?
C18 H18 0.9300 . ?
C19 O2 1.263(6) . ?
C19 O1 1.282(6) . ?
C19 C20 1.513(7) . ?
C20 C26 1.516(7) . ?
C20 C21 1.529(7) . ?
C20 C25 1.541(7) . ?
C21 C22 1.517(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.501(7) . ?
C22 C30 1.517(8) . ?
C22 C28 1.590(7) . ?
C23 C24 1.532(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.514(8) . ?
C24 C29 1.527(9) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.543(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C29 1.513(9) . ?
C27 C28 1.518(8) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 O3 1.241(8) . ?
C30 O4 1.260(7) . ?
N2 N3 1.340(6) . ?
N4 Zn1 2.018(5) 3_756 ?
N5 N6 1.327(8) . ?
O4 Zn1 1.952(4) 1_554 ?
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
N3 C3 C4 C9 145.8(6) . . . . ?
N3 C3 C4 C5 -37.0(9) . . . . ?
C9 C4 C5 C6 0.2(11) . . . . ?
C3 C4 C5 C6 -176.9(6) . . . . ?
C4 C5 C6 C7 1.6(12) . . . . ?
C5 C6 C7 C8 -2.0(10) . . . . ?
C5 C6 C7 C10 179.4(6) . . . . ?
C6 C7 C8 C9 0.8(11) . . . . ?
C10 C7 C8 C9 179.4(7) . . . . ?
C5 C4 C9 C8 -1.4(11) . . . . ?
C3 C4 C9 C8 175.8(7) . . . . ?
C7 C8 C9 C4 0.9(12) . . . . ?
C6 C7 C10 C11 16.3(10) . . . . ?
C8 C7 C10 C11 -162.2(7) . . . . ?
C6 C7 C10 C15 -165.5(7) . . . . ?
C8 C7 C10 C15 16.1(10) . . . . ?
C15 C10 C11 C12 1.6(12) . . . . ?
C7 C10 C11 C12 179.9(7) . . . . ?
C10 C11 C12 C13 -1.6(14) . . . . ?
C11 C12 C13 C14 -0.5(12) . . . . ?
C11 C12 C13 C16 -178.7(8) . . . . ?
C12 C13 C14 C15 2.4(11) . . . . ?
C16 C13 C14 C15 -179.4(7) . . . . ?
C11 C10 C15 C14 0.3(11) . . . . ?
C7 C10 C15 C14 -178.0(6) . . . . ?
C13 C14 C15 C10 -2.4(12) . . . . ?
C12 C13 C16 N5 66.2(9) . . . . ?
C14 C13 C16 N5 -111.9(7) . . . . ?
O2 C19 C20 C26 -137.0(5) . . . . ?
O1 C19 C20 C26 44.5(6) . . . . ?
O2 C19 C20 C21 -14.2(7) . . . . ?
O1 C19 C20 C21 167.3(4) . . . . ?
O2 C19 C20 C25 103.3(6) . . . . ?
O1 C19 C20 C25 -75.2(5) . . . . ?
C19 C20 C21 C22 178.0(4) . . . . ?
C26 C20 C21 C22 -58.6(5) . . . . ?
C25 C20 C21 C22 59.7(5) . . . . ?
C20 C21 C22 C23 -60.5(5) . . . . ?
C20 C21 C22 C30 178.6(4) . . . . ?
C20 C21 C22 C28 57.5(5) . . . . ?
C21 C22 C23 C24 58.3(6) . . . . ?
C30 C22 C23 C24 -178.6(5) . . . . ?
C28 C22 C23 C24 -60.0(5) . . . . ?
C22 C23 C24 C25 -59.1(6) . . . . ?
C22 C23 C24 C29 61.1(6) . . . . ?
C29 C24 C25 C20 -60.4(6) . . . . ?
C23 C24 C25 C20 59.8(6) . . . . ?
C19 C20 C25 C24 -178.6(5) . . . . ?
C26 C20 C25 C24 60.2(5) . . . . ?
C21 C20 C25 C24 -59.1(6) . . . . ?
C19 C20 C26 C27 -178.5(4) . . . . ?
C21 C20 C26 C27 58.5(6) . . . . ?
C25 C20 C26 C27 -58.9(5) . . . . ?
C20 C26 C27 C29 58.8(6) . . . . ?
C20 C26 C27 C28 -60.2(6) . . . . ?
C29 C27 C28 C22 -59.9(6) . . . . ?
C26 C27 C28 C22 59.5(5) . . . . ?
C23 C22 C28 C27 60.3(5) . . . . ?
C21 C22 C28 C27 -58.5(6) . . . . ?
C30 C22 C28 C27 178.6(5) . . . . ?
C28 C27 C29 C24 60.6(6) . . . . ?
C26 C27 C29 C24 -58.9(6) . . . . ?
C25 C24 C29 C27 60.3(6) . . . . ?
C23 C24 C29 C27 -60.6(6) . . . . ?
C23 C22 C30 O3 -118.6(7) . . . . ?
C21 C22 C30 O3 2.9(9) . . . . ?
C28 C22 C30 O3 123.6(7) . . . . ?
C23 C22 C30 O4 59.6(7) . . . . ?
C21 C22 C30 O4 -179.0(5) . . . . ?
C28 C22 C30 O4 -58.3(7) . . . . ?
N3 C2 N1 C1 -0.4(6) . . . . ?
N3 C2 N1 Zn1 -178.5(3) . . . . ?
N2 C1 N1 C2 0.2(7) . . . . ?
N2 C1 N1 Zn1 178.3(4) . . . . ?
O4 Zn1 N1 C2 -17.7(5) 1_556 . . . ?
O1 Zn1 N1 C2 88.6(5) . . . . ?
N4 Zn1 N1 C2 -139.5(4) 3_756 . . . ?
O4 Zn1 N1 C1 164.6(5) 1_556 . . . ?
O1 Zn1 N1 C1 -89.1(5) . . . . ?
N4 Zn1 N1 C1 42.7(5) 3_756 . . . ?
N1 C1 N2 N3 0.1(7) . . . . ?
N1 C2 N3 N2 0.5(6) . . . . ?
N1 C2 N3 C3 175.7(5) . . . . ?
C1 N2 N3 C2 -0.4(7) . . . . ?
C1 N2 N3 C3 -175.9(5) . . . . ?
C4 C3 N3 C2 114.3(6) . . . . ?
C4 C3 N3 N2 -71.0(7) . . . . ?
N5 C17 N4 C18 0.6(7) . . . . ?
N5 C17 N4 Zn1 -171.4(4) . . . 3_756 ?
N6 C18 N4 C17 -1.8(8) . . . . ?
N6 C18 N4 Zn1 170.1(5) . . . 3_756 ?
N4 C17 N5 N6 0.8(7) . . . . ?
N4 C17 N5 C16 171.6(5) . . . . ?
C13 C16 N5 C17 -108.2(7) . . . . ?
C13 C16 N5 N6 61.7(8) . . . . ?
N4 C18 N6 N5 2.3(9) . . . . ?
C17 N5 N6 C18 -1.8(8) . . . . ?
C16 N5 N6 C18 -173.3(6) . . . . ?
O2 C19 O1 Zn1 -0.7(6) . . . . ?
C20 C19 O1 Zn1 177.8(4) . . . . ?
O4 Zn1 O1 C19 -174.1(3) 1_556 . . . ?
N4 Zn1 O1 C19 -57.2(4) 3_756 . . . ?
N1 Zn1 O1 C19 70.2(3) . . . . ?
O3 C30 O4 Zn1 6.9(9) . . . 1_554 ?
C22 C30 O4 Zn1 -171.2(4) . . . 1_554 ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 -0.020 241.5 43.1
2 0.000 0.000 -0.039 241.5 43.2
