#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/20/4342093.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_4342093
loop_
_publ_author_name
'Duan, Jingui'
'Higuchi, Masakazu'
'Kitagawa, Susumu'
_publ_section_title
;
 Predesign and systematic synthesis of 11 highly porous coordination
 polymers with unprecedented topology.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1645
_journal_page_last               1649
_journal_paper_doi               10.1021/ic502643m
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C38 H25 N O15 Zn4'
_chemical_formula_weight         997.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.364(2)
_cell_length_b                   26.746(5)
_cell_length_c                   27.804(6)
_cell_measurement_temperature    223(2)
_cell_volume                     7689(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(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  0.0933
_diffrn_reflns_av_sigmaI/netI    0.1008
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52231
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.269
_exptl_absorpt_correction_T_max  0.8943
_exptl_absorpt_correction_T_min  0.8730
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    0.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.00026(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constor
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         14295
_refine_ls_number_restraints     522
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0999P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                9004
_reflns_number_total             14295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502643m_si_005.cif
_cod_data_source_block           Ic
_cod_depositor_comments
'Adding full bibliography for 4342086--4342096.cif.'
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4342093
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.9636(7) 0.3710(3) 0.0715(3) 0.0556(18) Uani 1 1 d U
C2 C 0.9703(7) 0.4169(3) 0.0379(3) 0.064(2) Uani 1 1 d U
C3 C 0.9556(10) 0.4083(4) -0.0124(4) 0.094(3) Uani 1 1 d U
H3 H 0.9373 0.3758 -0.0240 0.113 Uiso 1 1 calc R
C4 C 0.9916(8) 0.4620(3) 0.0560(3) 0.071(2) Uani 1 1 d U
H4 H 0.9967 0.4669 0.0895 0.085 Uiso 1 1 calc R
C5 C 1.0071(8) 0.5040(3) 0.0238(3) 0.066(2) Uani 1 1 d U
C6 C 1.0322(11) 0.5527(4) 0.0448(4) 0.099(3) Uani 1 1 d U
H6 H 1.0399 0.5577 0.0783 0.118 Uiso 1 1 calc R
C7 C 1.2451(6) 0.3358(2) 0.2064(2) 0.0337(13) Uani 1 1 d U
C8 C 1.3673(5) 0.3633(2) 0.2152(2) 0.0359(14) Uani 1 1 d U
C9 C 1.4856(5) 0.3403(2) 0.2066(2) 0.0373(14) Uani 1 1 d U
H9 H 1.4869 0.3067 0.1968 0.045 Uiso 1 1 calc R
C10 C 1.5985(5) 0.3665(2) 0.2125(2) 0.0389(15) Uani 1 1 d U
C11 C 1.5994(6) 0.4153(2) 0.2280(2) 0.0404(15) Uani 1 1 d U
H11 H 1.6782 0.4328 0.2319 0.049 Uiso 1 1 calc R
C12 C 1.4846(6) 0.4392(2) 0.2380(3) 0.0448(16) Uani 1 1 d U
C13 C 1.3692(6) 0.4125(2) 0.2307(3) 0.0459(17) Uani 1 1 d U
H13 H 1.2908 0.4283 0.2366 0.055 Uiso 1 1 calc R
C14 C 1.7215(6) 0.3412(2) 0.1979(2) 0.0373(14) Uani 1 1 d U
C15 C 1.4868(6) 0.4918(2) 0.2552(3) 0.0462(17) Uani 1 1 d U
C16 C 1.5908(7) 0.5129(3) 0.2804(3) 0.058(2) Uani 1 1 d U
H16 H 1.6646 0.4931 0.2874 0.069 Uiso 1 1 calc R
C17 C 1.5923(7) 0.5613(3) 0.2960(3) 0.0537(19) Uani 1 1 d U
H17 H 1.6659 0.5739 0.3136 0.064 Uiso 1 1 calc R
C18 C 1.4845(6) 0.5927(2) 0.2858(2) 0.0414(15) Uani 1 1 d U
C19 C 1.3784(7) 0.5730(3) 0.2592(3) 0.059(2) Uani 1 1 d U
H19 H 1.3063 0.5934 0.2511 0.071 Uiso 1 1 calc R
C20 C 1.3779(6) 0.5231(3) 0.2443(3) 0.058(2) Uani 1 1 d U
H20 H 1.3045 0.5100 0.2269 0.069 Uiso 1 1 calc R
C21 C 1.4874(6) 0.6456(2) 0.3008(2) 0.0336(13) Uani 1 1 d U
C22 C 0.6918(5) 0.2223(2) 0.0819(2) 0.0249(12) Uani 1 1 d U
C23 C 0.5648(5) 0.2193(2) 0.0537(2) 0.0296(12) Uani 1 1 d U
C24 C 0.4523(5) 0.2186(2) 0.0785(2) 0.0278(12) Uani 1 1 d U
H24 H 0.4568 0.2163 0.1123 0.033 Uiso 1 1 calc R
C25 C 0.3322(5) 0.2215(2) 0.0521(2) 0.0338(14) Uani 1 1 d U
C26 C 0.3249(5) 0.2248(3) 0.0023(2) 0.0361(14) Uani 1 1 d U
H26 H 0.2436 0.2269 -0.0147 0.043 Uiso 1 1 calc R
C27 C 0.4365(6) 0.2248(2) -0.0230(2) 0.0360(14) Uani 1 1 d U
C28 C 0.5589(5) 0.2244(2) 0.0038(2) 0.0346(14) Uani 1 1 d U
H28 H 0.6354 0.2275 -0.0122 0.041 Uiso 1 1 calc R
C29 C 0.2126(5) 0.2250(2) 0.0788(2) 0.0302(13) Uani 1 1 d U
C30 C 0.4309(6) 0.2294(3) -0.0757(2) 0.0387(15) Uani 1 1 d U
C31 C 0.3326(7) 0.2550(3) -0.1011(3) 0.062(2) Uani 1 1 d U
H31 H 0.2658 0.2692 -0.0844 0.075 Uiso 1 1 calc R
C32 C 0.3306(7) 0.2601(3) -0.1503(2) 0.0522(18) Uani 1 1 d U
H32 H 0.2599 0.2760 -0.1669 0.063 Uiso 1 1 calc R
C33 C 0.4293(6) 0.2424(3) -0.1755(2) 0.0479(17) Uani 1 1 d U
C34 C 0.5257(7) 0.2174(4) -0.1499(3) 0.070(2) Uani 1 1 d U
H34 H 0.5936 0.2043 -0.1668 0.084 Uiso 1 1 calc R
C35 C 0.5296(8) 0.2100(4) -0.1004(3) 0.070(2) Uani 1 1 d U
H35 H 0.5979 0.1923 -0.0843 0.084 Uiso 1 1 calc R
C36 C 0.4291(6) 0.2497(3) -0.2294(2) 0.0515(18) Uani 1 1 d U
C37 C 0.5846(6) 0.3606(3) 0.9476(2) 0.428(17) Uani 1 1 d RU
H37A H 0.6645 0.3769 0.9590 0.641 Uiso 1 1 calc R
H37B H 0.5559 0.3737 0.9161 0.641 Uiso 1 1 calc R
H37C H 0.5991 0.3248 0.9452 0.641 Uiso 1 1 calc R
C38 C 0.4745(6) 0.3633(3) 1.0371(2) 0.354(13) Uani 1 1 d RU
H38A H 0.5319 0.3364 1.0481 0.531 Uiso 1 1 calc R
H38B H 0.3865 0.3550 1.0440 0.531 Uiso 1 1 calc R
H38C H 0.5005 0.3939 1.0537 0.531 Uiso 1 1 calc R
N1 N 0.4818(6) 0.3704(3) 0.9828(2) 0.412(14) Uani 1 1 d RU
H1A H 0.4118 0.3533 0.9699 0.494 Uiso 1 1 calc R
H1B H 0.4621 0.4032 0.9781 0.494 Uiso 1 1 calc R
O1 O 0.9705(3) 0.26971(13) 0.15053(12) 0.0221(8) Uani 1 1 d U
O2 O 0.9476(5) 0.3297(2) 0.05093(19) 0.0612(14) Uani 1 1 d U
O3 O 0.9690(5) 0.3801(2) 0.1151(2) 0.0622(14) Uani 1 1 d U
O4 O 1.2562(4) 0.28814(17) 0.20118(17) 0.0433(11) Uani 1 1 d U
O5 O 1.1419(4) 0.36016(15) 0.20333(15) 0.0361(10) Uani 1 1 d U
O6 O 1.7114(4) 0.29980(17) 0.17835(17) 0.0467(12) Uani 1 1 d U
O7 O 1.8277(4) 0.36491(16) 0.20625(16) 0.0415(11) Uani 1 1 d U
O8 O 1.5874(5) 0.66140(17) 0.32335(18) 0.0512(12) Uani 1 1 d U
O9 O 1.3852(4) 0.67106(17) 0.29198(17) 0.0475(11) Uani 1 1 d U
O10 O 0.6955(3) 0.21220(14) 0.12588(13) 0.0271(8) Uani 1 1 d U
O11 O 0.7906(4) 0.23381(17) 0.05919(14) 0.0372(10) Uani 1 1 d U
O12 O 0.2217(4) 0.21736(17) 0.12337(14) 0.0355(10) Uani 1 1 d U
O13 O 0.1068(4) 0.23408(18) 0.05397(15) 0.0400(11) Uani 1 1 d U
O14 O 0.3300(4) 0.2674(2) -0.25177(16) 0.0546(13) Uani 1 1 d U
O15 O 0.5230(6) 0.2327(3) -0.2489(2) 0.088(2) Uani 1 1 d U
Zn1 Zn 1.12219(6) 0.23806(2) 0.18285(2) 0.02345(17) Uani 1 1 d U
Zn2 Zn 0.82782(6) 0.23343(2) 0.17772(2) 0.02204(17) Uani 1 1 d U
Zn3 Zn 0.95543(6) 0.26408(3) 0.08185(2) 0.02825(18) Uani 1 1 d U
Zn4 Zn 0.97311(6) 0.33657(2) 0.17495(2) 0.02902(18) 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
O3 C1 O2 128.3(7) . .
O3 C1 C2 115.8(8) . .
O2 C1 C2 115.7(8) . .
C4 C2 C3 122.0(8) . .
C4 C2 C1 120.6(8) . .
C3 C2 C1 117.5(8) . .
C6 C3 C2 120.6(10) 3_765 .
C6 C3 H3 119.7 3_765 .
C2 C3 H3 119.7 . .
C2 C4 C5 119.8(9) . .
C2 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C5 C5 C6 123.3(10) 3_765 .
C5 C5 C4 118.3(10) 3_765 .
C6 C5 C4 118.3(8) . .
C3 C6 C5 116.0(10) 3_765 .
C3 C6 H6 122.0 3_765 .
C5 C6 H6 122.0 . .
O5 C7 O4 126.1(5) . .
O5 C7 C8 118.3(5) . .
O4 C7 C8 115.6(5) . .
C13 C8 C9 118.3(5) . .
C13 C8 C7 121.4(5) . .
C9 C8 C7 120.2(5) . .
C10 C9 C8 120.3(6) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 120.9(6) . .
C9 C10 C14 117.8(6) . .
C11 C10 C14 121.2(5) . .
C10 C11 C12 120.6(6) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C13 C12 C11 118.0(6) . .
C13 C12 C15 121.7(6) . .
C11 C12 C15 120.2(6) . .
C8 C13 C12 121.7(6) . .
C8 C13 H13 119.1 . .
C12 C13 H13 119.1 . .
O6 C14 O7 124.8(5) . .
O6 C14 C10 118.0(5) . .
O7 C14 C10 117.3(5) . .
C16 C15 C20 117.0(6) . .
C16 C15 C12 123.3(6) . .
C20 C15 C12 119.6(6) . .
C17 C16 C15 123.1(7) . .
C17 C16 H16 118.5 . .
C15 C16 H16 118.5 . .
C16 C17 C18 120.6(7) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C19 C18 C17 118.1(6) . .
C19 C18 C21 120.9(6) . .
C17 C18 C21 120.9(6) . .
C18 C19 C20 120.4(7) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C19 C20 C15 120.8(7) . .
C19 C20 H20 119.6 . .
C15 C20 H20 119.6 . .
O8 C21 O9 124.6(6) . .
O8 C21 C18 117.9(6) . .
O9 C21 C18 117.4(5) . .
O10 C22 O11 124.3(5) . .
O10 C22 C23 118.2(5) . .
O11 C22 C23 117.5(5) . .
C28 C23 C24 120.9(5) . .
C28 C23 C22 119.9(5) . .
C24 C23 C22 118.6(5) . .
C23 C24 C25 118.9(5) . .
C23 C24 H24 120.6 . .
C25 C24 H24 120.6 . .
C26 C25 C24 120.8(5) . .
C26 C25 C29 120.3(5) . .
C24 C25 C29 118.8(5) . .
C25 C26 C27 121.0(5) . .
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C26 C27 C28 118.4(5) . .
C26 C27 C30 121.7(5) . .
C28 C27 C30 119.7(5) . .
C23 C28 C27 119.9(5) . .
C23 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
O12 C29 O13 124.7(5) . .
O12 C29 C25 118.3(5) . .
O13 C29 C25 117.0(5) . .
C35 C30 C31 118.7(6) . .
C35 C30 C27 119.2(6) . .
C31 C30 C27 121.9(6) . .
C32 C31 C30 121.2(7) . .
C32 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
C33 C32 C31 121.1(7) . .
C33 C32 H32 119.4 . .
C31 C32 H32 119.4 . .
C32 C33 C34 116.8(7) . .
C32 C33 C36 120.9(6) . .
C34 C33 C36 122.2(6) . .
C33 C34 C35 123.9(7) . .
C33 C34 H34 118.0 . .
C35 C34 H34 118.0 . .
C30 C35 C34 118.1(7) . .
C30 C35 H35 121.0 . .
C34 C35 H35 121.0 . .
O15 C36 O14 124.3(7) . .
O15 C36 C33 116.1(6) . .
O14 C36 C33 119.1(6) . .
N1 C37 H37A 109.5 . .
N1 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N1 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N1 C38 H38A 109.5 . .
N1 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
N1 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 N1 C38 134.4 . .
C37 N1 H1A 103.6 . .
C38 N1 H1A 103.6 . .
C37 N1 H1B 103.6 . .
C38 N1 H1B 103.6 . .
H1A N1 H1B 105.3 . .
Zn3 O1 Zn4 115.25(17) . .
Zn3 O1 Zn1 115.76(18) . .
Zn4 O1 Zn1 104.53(16) . .
Zn3 O1 Zn2 109.48(17) . .
Zn4 O1 Zn2 108.56(17) . .
Zn1 O1 Zn2 102.29(16) . .
C1 O2 Zn3 126.3(5) . .
C1 O3 Zn4 133.6(5) . .
C7 O4 Zn1 129.4(4) . .
C7 O5 Zn4 126.3(4) . .
C14 O6 Zn2 135.6(4) . 1_655
C14 O7 Zn4 114.2(4) . 1_655
C21 O8 Zn2 129.2(4) . 2_755
C21 O9 Zn1 118.8(4) . 2_755
C22 O10 Zn2 128.0(3) . .
C22 O11 Zn3 130.7(4) . .
C29 O12 Zn1 137.2(4) . 1_455
C29 O13 Zn3 122.8(4) . 1_455
C36 O14 Zn2 116.4(4) . 4_565
C36 O15 Zn1 129.3(5) . 4_565
O9 Zn1 O1 121.34(17) 2_745 .
O9 Zn1 O4 125.7(2) 2_745 .
O1 Zn1 O4 110.83(17) . .
O9 Zn1 O12 94.32(19) 2_745 1_655
O1 Zn1 O12 100.17(15) . 1_655
O4 Zn1 O12 90.44(17) . 1_655
O9 Zn1 O15 89.2(2) 2_745 4_666
O1 Zn1 O15 81.1(2) . 4_666
O4 Zn1 O15 84.5(2) . 4_666
O12 Zn1 O15 174.92(19) 1_655 4_666
O9 Zn1 Zn2 85.11(13) 2_745 .
O1 Zn1 Zn2 39.00(10) . .
O4 Zn1 Zn2 136.48(12) . .
O12 Zn1 Zn2 120.02(11) 1_655 .
O15 Zn1 Zn2 63.92(15) 4_666 .
O9 Zn1 Zn4 142.72(13) 2_745 .
O1 Zn1 Zn4 37.30(11) . .
O4 Zn1 Zn4 77.07(13) . .
O12 Zn1 Zn4 116.58(12) 1_655 .
O15 Zn1 Zn4 61.64(18) 4_666 .
Zn2 Zn1 Zn4 62.08(2) . .
O14 Zn2 O1 115.70(18) 4_666 .
O14 Zn2 O10 132.63(17) 4_666 .
O1 Zn2 O10 111.11(15) . .
O14 Zn2 O8 91.5(2) 4_666 2_745
O1 Zn2 O8 96.90(17) . 2_745
O10 Zn2 O8 89.79(17) . 2_745
O14 Zn2 O6 88.3(2) 4_666 1_455
O1 Zn2 O6 91.90(16) . 1_455
O10 Zn2 O6 83.26(16) . 1_455
O8 Zn2 O6 170.32(17) 2_745 1_455
O14 Zn2 Zn1 90.59(14) 4_666 .
O1 Zn2 Zn1 38.71(10) . .
O10 Zn2 Zn1 132.82(11) . .
O8 Zn2 Zn1 67.83(13) 2_745 .
O6 Zn2 Zn1 121.84(12) 1_455 .
O14 Zn2 Zn4 93.56(16) 4_666 .
O1 Zn2 Zn4 35.19(10) . .
O10 Zn2 Zn4 122.44(11) . .
O8 Zn2 Zn4 126.69(13) 2_745 .
O6 Zn2 Zn4 62.97(11) 1_455 .
Zn1 Zn2 Zn4 59.09(2) . .
O1 Zn3 O11 111.38(16) . .
O1 Zn3 O2 111.5(2) . .
O11 Zn3 O2 102.8(2) . .
O1 Zn3 O13 114.37(16) . 1_655
O11 Zn3 O13 114.00(18) . 1_655
O2 Zn3 O13 101.7(2) . 1_655
O1 Zn4 O7 122.05(16) . 1_455
O1 Zn4 O5 115.58(16) . .
O7 Zn4 O5 112.91(17) 1_455 .
O1 Zn4 O3 104.26(19) . .
O7 Zn4 O3 99.8(2) 1_455 .
O5 Zn4 O3 96.5(2) . .
O1 Zn4 Zn1 38.17(10) . .
O7 Zn4 Zn1 135.03(14) 1_455 .
O5 Zn4 Zn1 79.44(12) . .
O3 Zn4 Zn1 122.42(16) . .
O1 Zn4 Zn2 36.25(10) . .
O7 Zn4 Zn2 86.79(13) 1_455 .
O5 Zn4 Zn2 133.10(13) . .
O3 Zn4 Zn2 122.66(16) . .
Zn1 Zn4 Zn2 58.84(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.234(9) .
C1 O2 1.248(9) .
C1 C2 1.548(10) .
C2 C4 1.319(12) .
C2 C3 1.415(12) .
C3 C6 1.390(13) 3_765
C3 H3 0.9400 .
C4 C5 1.452(11) .
C4 H4 0.9400 .
C5 C5 1.340(16) 3_765
C5 C6 1.442(13) .
C6 C3 1.390(13) 3_765
C6 H6 0.9400 .
C7 O5 1.250(7) .
C7 O4 1.290(7) .
C7 C8 1.470(8) .
C8 C13 1.383(9) .
C8 C9 1.407(8) .
C9 C10 1.364(8) .
C9 H9 0.9400 .
C10 C11 1.374(8) .
C10 C14 1.522(8) .
C11 C12 1.396(8) .
C11 H11 0.9400 .
C12 C13 1.396(9) .
C12 C15 1.486(9) .
C13 H13 0.9400 .
C14 O6 1.236(7) .
C14 O7 1.278(7) .
C15 C16 1.367(9) .
C15 C20 1.420(9) .
C16 C17 1.366(9) .
C16 H16 0.9400 .
C17 C18 1.410(9) .
C17 H17 0.9400 .
C18 C19 1.387(9) .
C18 C21 1.475(8) .
C19 C20 1.399(10) .
C19 H19 0.9400 .
C20 H20 0.9400 .
C21 O8 1.248(7) .
C21 O9 1.269(7) .
C22 O10 1.249(6) .
C22 O11 1.277(6) .
C22 C23 1.489(7) .
C23 C28 1.389(8) .
C23 C24 1.395(7) .
C24 C25 1.403(7) .
C24 H24 0.9400 .
C25 C26 1.384(8) .
C25 C29 1.491(8) .
C26 C27 1.393(8) .
C26 H26 0.9400 .
C27 C28 1.426(8) .
C27 C30 1.469(8) .
C28 H28 0.9400 .
C29 O12 1.253(7) .
C29 O13 1.278(7) .
C30 C35 1.373(9) .
C30 C31 1.381(9) .
C31 C32 1.374(10) .
C31 H31 0.9400 .
C32 C33 1.364(9) .
C32 H32 0.9400 .
C33 C34 1.362(10) .
C33 C36 1.510(9) .
C34 C35 1.388(11) .
C34 H34 0.9400 .
C35 H35 0.9400 .
C36 O15 1.233(8) .
C36 O14 1.257(8) .
C37 N1 1.5178 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C37 H37C 0.9700 .
C38 N1 1.5286 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C38 H38C 0.9700 .
N1 H1A 0.9100 .
N1 H1B 0.9100 .
O1 Zn3 1.911(3) .
O1 Zn4 1.912(4) .
O1 Zn1 1.950(3) .
O1 Zn2 1.962(3) .
O2 Zn3 1.955(5) .
O3 Zn4 2.028(5) .
O4 Zn1 1.971(4) .
O5 Zn4 1.973(4) .
O6 Zn2 2.147(4) 1_655
O7 Zn4 1.945(4) 1_655
O8 Zn2 2.119(5) 2_755
O9 Zn1 1.927(4) 2_755
O10 Zn2 2.003(4) .
O11 Zn3 1.955(4) .
O12 Zn1 2.082(4) 1_455
O13 Zn3 1.967(4) 1_455
O14 Zn2 1.959(5) 4_565
O15 Zn1 2.353(6) 4_565
Zn1 O9 1.927(4) 2_745
Zn1 O12 2.082(4) 1_655
Zn1 O15 2.353(6) 4_666
Zn1 Zn2 3.0468(10) .
Zn1 Zn4 3.0548(10) .
Zn2 O14 1.959(5) 4_666
Zn2 O8 2.119(5) 2_745
Zn2 O6 2.147(4) 1_455
Zn2 Zn4 3.1462(10) .
Zn3 O13 1.967(4) 1_655
Zn4 O7 1.945(4) 1_455
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_4
O3 C1 C2 C4 5.5(11) . .
O2 C1 C2 C4 -177.6(8) . .
O3 C1 C2 C3 -175.8(8) . .
O2 C1 C2 C3 1.1(11) . .
C4 C2 C3 C6 2.3(15) . 3_765
C1 C2 C3 C6 -176.4(9) . 3_765
C3 C2 C4 C5 -3.2(14) . .
C1 C2 C4 C5 175.5(7) . .
C2 C4 C5 C5 3.2(16) . 3_765
C2 C4 C5 C6 -179.0(9) . .
C5 C5 C6 C3 -1.5(18) 3_765 3_765
C4 C5 C6 C3 -179.1(9) . 3_765
O5 C7 C8 C13 14.9(10) . .
O4 C7 C8 C13 -167.1(6) . .
O5 C7 C8 C9 -163.5(6) . .
O4 C7 C8 C9 14.5(9) . .
C13 C8 C9 C10 -1.6(10) . .
C7 C8 C9 C10 176.9(6) . .
C8 C9 C10 C11 1.7(10) . .
C8 C9 C10 C14 -174.0(6) . .
C9 C10 C11 C12 -0.1(11) . .
C14 C10 C11 C12 175.4(6) . .
C10 C11 C12 C13 -1.4(11) . .
C10 C11 C12 C15 179.4(7) . .
C9 C8 C13 C12 0.0(11) . .
C7 C8 C13 C12 -178.4(7) . .
C11 C12 C13 C8 1.4(11) . .
C15 C12 C13 C8 -179.4(7) . .
C9 C10 C14 O6 5.1(10) . .
C11 C10 C14 O6 -170.5(7) . .
C9 C10 C14 O7 -176.0(6) . .
C11 C10 C14 O7 8.4(10) . .
C13 C12 C15 C16 153.1(8) . .
C11 C12 C15 C16 -27.7(11) . .
C13 C12 C15 C20 -28.5(11) . .
C11 C12 C15 C20 150.7(7) . .
C20 C15 C16 C17 1.4(12) . .
C12 C15 C16 C17 179.8(8) . .
C15 C16 C17 C18 -0.9(13) . .
C16 C17 C18 C19 -0.9(12) . .
C16 C17 C18 C21 -177.5(7) . .
C17 C18 C19 C20 2.0(12) . .
C21 C18 C19 C20 178.7(7) . .
C18 C19 C20 C15 -1.5(13) . .
C16 C15 C20 C19 -0.2(12) . .
C12 C15 C20 C19 -178.7(7) . .
C19 C18 C21 O8 -177.6(7) . .
C17 C18 C21 O8 -1.1(10) . .
C19 C18 C21 O9 5.8(10) . .
C17 C18 C21 O9 -177.6(6) . .
O10 C22 C23 C28 -172.3(5) . .
O11 C22 C23 C28 5.7(8) . .
O10 C22 C23 C24 16.9(8) . .
O11 C22 C23 C24 -165.1(5) . .
C28 C23 C24 C25 2.1(9) . .
C22 C23 C24 C25 172.8(5) . .
C23 C24 C25 C26 0.3(9) . .
C23 C24 C25 C29 -175.1(5) . .
C24 C25 C26 C27 0.5(10) . .
C29 C25 C26 C27 175.8(6) . .
C25 C26 C27 C28 -3.6(10) . .
C25 C26 C27 C30 -178.6(6) . .
C24 C23 C28 C27 -5.2(9) . .
C22 C23 C28 C27 -175.8(6) . .
C26 C27 C28 C23 5.9(10) . .
C30 C27 C28 C23 -179.0(6) . .
C26 C25 C29 O12 173.6(6) . .
C24 C25 C29 O12 -11.0(9) . .
C26 C25 C29 O13 -4.2(9) . .
C24 C25 C29 O13 171.2(6) . .
C26 C27 C30 C35 -154.2(7) . .
C28 C27 C30 C35 30.9(10) . .
C26 C27 C30 C31 29.5(10) . .
C28 C27 C30 C31 -145.5(7) . .
C35 C30 C31 C32 1.8(13) . .
C27 C30 C31 C32 178.2(7) . .
C30 C31 C32 C33 -3.7(13) . .
C31 C32 C33 C34 3.4(12) . .
C31 C32 C33 C36 -177.7(7) . .
C32 C33 C34 C35 -1.4(14) . .
C36 C33 C34 C35 179.7(8) . .
C31 C30 C35 C34 0.2(13) . .
C27 C30 C35 C34 -176.3(8) . .
C33 C34 C35 C30 -0.4(15) . .
C32 C33 C36 O15 179.5(8) . .
C34 C33 C36 O15 -1.6(12) . .
C32 C33 C36 O14 -7.9(11) . .
C34 C33 C36 O14 171.0(8) . .
O3 C1 O2 Zn3 -11.4(12) . .
C2 C1 O2 Zn3 172.2(5) . .
O2 C1 O3 Zn4 6.9(13) . .
C2 C1 O3 Zn4 -176.7(5) . .
O5 C7 O4 Zn1 4.4(10) . .
C8 C7 O4 Zn1 -173.4(4) . .
O4 C7 O5 Zn4 -15.6(9) . .
C8 C7 O5 Zn4 162.2(4) . .
O7 C14 O6 Zn2 34.5(11) . 1_655
C10 C14 O6 Zn2 -146.6(5) . 1_655
O6 C14 O7 Zn4 10.9(9) . 1_655
C10 C14 O7 Zn4 -168.0(4) . 1_655
O9 C21 O8 Zn2 -36.9(9) . 2_755
C18 C21 O8 Zn2 146.9(5) . 2_755
O8 C21 O9 Zn1 -3.1(9) . 2_755
C18 C21 O9 Zn1 173.2(4) . 2_755
O11 C22 O10 Zn2 24.4(8) . .
C23 C22 O10 Zn2 -157.7(4) . .
O10 C22 O11 Zn3 -26.3(8) . .
C23 C22 O11 Zn3 155.8(4) . .
O13 C29 O12 Zn1 -28.2(10) . 1_455
C25 C29 O12 Zn1 154.1(4) . 1_455
O12 C29 O13 Zn3 25.6(9) . 1_455
C25 C29 O13 Zn3 -156.7(4) . 1_455
O15 C36 O14 Zn2 0.7(10) . 4_565
C33 C36 O14 Zn2 -171.3(5) . 4_565
O14 C36 O15 Zn1 39.2(12) . 4_565
C33 C36 O15 Zn1 -148.6(5) . 4_565
Zn3 O1 Zn1 O9 -94.5(2) . 2_745
Zn4 O1 Zn1 O9 137.6(2) . 2_745
Zn2 O1 Zn1 O9 24.4(3) . 2_745
Zn3 O1 Zn1 O4 101.3(2) . .
Zn4 O1 Zn1 O4 -26.6(2) . .
Zn2 O1 Zn1 O4 -139.72(18) . .
Zn3 O1 Zn1 O12 6.9(2) . 1_655
Zn4 O1 Zn1 O12 -120.97(17) . 1_655
Zn2 O1 Zn1 O12 125.88(17) . 1_655
Zn3 O1 Zn1 O15 -178.1(2) . 4_666
Zn4 O1 Zn1 O15 54.0(2) . 4_666
Zn2 O1 Zn1 O15 -59.1(2) . 4_666
Zn3 O1 Zn1 Zn2 -119.0(3) . .
Zn4 O1 Zn1 Zn2 113.1(2) . .
Zn3 O1 Zn1 Zn4 127.9(3) . .
Zn2 O1 Zn1 Zn4 -113.1(2) . .
C7 O4 Zn1 O9 -143.2(5) . 2_745
C7 O4 Zn1 O1 20.1(6) . .
C7 O4 Zn1 O12 121.2(6) . 1_655
C7 O4 Zn1 O15 -58.2(6) . 4_666
C7 O4 Zn1 Zn2 -16.1(7) . .
C7 O4 Zn1 Zn4 4.0(5) . .
Zn3 O1 Zn2 O14 177.7(2) . 4_666
Zn4 O1 Zn2 O14 -55.7(2) . 4_666
Zn1 O1 Zn2 O14 54.4(2) . 4_666
Zn3 O1 Zn2 O10 -9.8(2) . .
Zn4 O1 Zn2 O10 116.77(17) . .
Zn1 O1 Zn2 O10 -133.10(16) . .
Zn3 O1 Zn2 O8 82.6(2) . 2_745
Zn4 O1 Zn2 O8 -150.78(19) . 2_745
Zn1 O1 Zn2 O8 -40.66(19) . 2_745
Zn3 O1 Zn2 O6 -93.33(19) . 1_455
Zn4 O1 Zn2 O6 33.26(19) . 1_455
Zn1 O1 Zn2 O6 143.39(18) . 1_455
Zn3 O1 Zn2 Zn1 123.3(2) . .
Zn4 O1 Zn2 Zn1 -110.1(2) . .
Zn3 O1 Zn2 Zn4 -126.6(3) . .
Zn1 O1 Zn2 Zn4 110.1(2) . .
C22 O10 Zn2 O14 165.6(4) . 4_666
C22 O10 Zn2 O1 -5.2(5) . .
C22 O10 Zn2 O8 -102.5(5) . 2_745
C22 O10 Zn2 O6 84.2(5) . 1_455
C22 O10 Zn2 Zn1 -43.7(5) . .
C22 O10 Zn2 Zn4 32.3(5) . .
O9 Zn1 Zn2 O14 67.9(2) 2_745 4_666
O1 Zn1 Zn2 O14 -132.9(2) . 4_666
O4 Zn1 Zn2 O14 -71.6(3) . 4_666
O12 Zn1 Zn2 O14 160.0(2) 1_655 4_666
O15 Zn1 Zn2 O14 -23.6(3) 4_666 4_666
Zn4 Zn1 Zn2 O14 -93.79(16) . 4_666
O9 Zn1 Zn2 O1 -159.3(2) 2_745 .
O4 Zn1 Zn2 O1 61.3(3) . .
O12 Zn1 Zn2 O1 -67.1(2) 1_655 .
O15 Zn1 Zn2 O1 109.3(3) 4_666 .
Zn4 Zn1 Zn2 O1 39.10(17) . .
O9 Zn1 Zn2 O10 -91.0(2) 2_745 .
O1 Zn1 Zn2 O10 68.2(2) . .
O4 Zn1 Zn2 O10 129.5(3) . .
O12 Zn1 Zn2 O10 1.1(2) 1_655 .
O15 Zn1 Zn2 O10 177.5(2) 4_666 .
Zn4 Zn1 Zn2 O10 107.31(15) . .
O9 Zn1 Zn2 O8 -23.5(2) 2_745 2_745
O1 Zn1 Zn2 O8 135.7(2) . 2_745
O4 Zn1 Zn2 O8 -163.0(3) . 2_745
O12 Zn1 Zn2 O8 68.6(2) 1_655 2_745
O15 Zn1 Zn2 O8 -115.0(2) 4_666 2_745
Zn4 Zn1 Zn2 O8 174.80(15) . 2_745
O9 Zn1 Zn2 O6 156.2(2) 2_745 1_455
O1 Zn1 Zn2 O6 -44.6(2) . 1_455
O4 Zn1 Zn2 O6 16.8(3) . 1_455
O12 Zn1 Zn2 O6 -111.6(2) 1_655 1_455
O15 Zn1 Zn2 O6 64.7(2) 4_666 1_455
Zn4 Zn1 Zn2 O6 -5.47(15) . 1_455
O9 Zn1 Zn2 Zn4 161.65(15) 2_745 .
O1 Zn1 Zn2 Zn4 -39.10(17) . .
O4 Zn1 Zn2 Zn4 22.2(2) . .
O12 Zn1 Zn2 Zn4 -106.18(14) 1_655 .
O15 Zn1 Zn2 Zn4 70.18(19) 4_666 .
Zn4 O1 Zn3 O11 -113.6(2) . .
Zn1 O1 Zn3 O11 124.0(2) . .
Zn2 O1 Zn3 O11 9.1(2) . .
Zn4 O1 Zn3 O2 0.6(3) . .
Zn1 O1 Zn3 O2 -121.8(2) . .
Zn2 O1 Zn3 O2 123.3(2) . .
Zn4 O1 Zn3 O13 115.4(2) . 1_655
Zn1 O1 Zn3 O13 -7.0(3) . 1_655
Zn2 O1 Zn3 O13 -121.9(2) . 1_655
C22 O11 Zn3 O1 7.3(5) . .
C22 O11 Zn3 O2 -112.2(5) . .
C22 O11 Zn3 O13 138.6(5) . 1_655
C1 O2 Zn3 O1 7.2(7) . .
C1 O2 Zn3 O11 126.6(6) . .
C1 O2 Zn3 O13 -115.2(6) . 1_655
Zn3 O1 Zn4 O7 108.1(2) . 1_455
Zn1 O1 Zn4 O7 -123.7(2) . 1_455
Zn2 O1 Zn4 O7 -15.1(3) . 1_455
Zn3 O1 Zn4 O5 -107.9(2) . .
Zn1 O1 Zn4 O5 20.3(2) . .
Zn2 O1 Zn4 O5 128.93(18) . .
Zn3 O1 Zn4 O3 -3.3(2) . .
Zn1 O1 Zn4 O3 124.88(19) . .
Zn2 O1 Zn4 O3 -126.5(2) . .
Zn3 O1 Zn4 Zn1 -128.2(3) . .
Zn2 O1 Zn4 Zn1 108.6(2) . .
Zn3 O1 Zn4 Zn2 123.2(3) . .
Zn1 O1 Zn4 Zn2 -108.6(2) . .
C7 O5 Zn4 O1 0.5(5) . .
C7 O5 Zn4 O7 147.7(5) . 1_455
C7 O5 Zn4 O3 -108.8(5) . .
C7 O5 Zn4 Zn1 13.1(5) . .
C7 O5 Zn4 Zn2 39.5(6) . .
C1 O3 Zn4 O1 1.3(7) . .
C1 O3 Zn4 O7 -125.6(7) . 1_455
C1 O3 Zn4 O5 119.8(7) . .
C1 O3 Zn4 Zn1 38.2(7) . .
C1 O3 Zn4 Zn2 -33.1(7) . .
O9 Zn1 Zn4 O1 -72.1(3) 2_745 .
O4 Zn1 Zn4 O1 154.6(2) . .
O12 Zn1 Zn4 O1 70.7(2) 1_655 .
O15 Zn1 Zn4 O1 -114.7(2) 4_666 .
Zn2 Zn1 Zn4 O1 -40.92(16) . .
O9 Zn1 Zn4 O7 14.5(3) 2_745 1_455
O1 Zn1 Zn4 O7 86.6(2) . 1_455
O4 Zn1 Zn4 O7 -118.8(2) . 1_455
O12 Zn1 Zn4 O7 157.3(2) 1_655 1_455
O15 Zn1 Zn4 O7 -28.0(2) 4_666 1_455
Zn2 Zn1 Zn4 O7 45.73(18) . 1_455
O9 Zn1 Zn4 O5 126.5(3) 2_745 .
O1 Zn1 Zn4 O5 -161.4(2) . .
O4 Zn1 Zn4 O5 -6.82(18) . .
O12 Zn1 Zn4 O5 -90.73(18) 1_655 .
O15 Zn1 Zn4 O5 83.9(2) 4_666 .
Zn2 Zn1 Zn4 O5 157.67(13) . .
O9 Zn1 Zn4 O3 -142.5(3) 2_745 .
O1 Zn1 Zn4 O3 -70.4(2) . .
O4 Zn1 Zn4 O3 84.2(2) . .
O12 Zn1 Zn4 O3 0.3(2) 1_655 .
O15 Zn1 Zn4 O3 174.9(2) 4_666 .
Zn2 Zn1 Zn4 O3 -111.28(18) . .
O9 Zn1 Zn4 Zn2 -31.2(2) 2_745 .
O1 Zn1 Zn4 Zn2 40.92(16) . .
O4 Zn1 Zn4 Zn2 -164.49(14) . .
O12 Zn1 Zn4 Zn2 111.59(13) 1_655 .
O15 Zn1 Zn4 Zn2 -73.78(17) 4_666 .
O14 Zn2 Zn4 O1 131.7(2) 4_666 .
O10 Zn2 Zn4 O1 -80.7(2) . .
O8 Zn2 Zn4 O1 37.2(2) 2_745 .
O6 Zn2 Zn4 O1 -142.0(2) 1_455 .
Zn1 Zn2 Zn4 O1 43.19(17) . .
O14 Zn2 Zn4 O7 -61.0(2) 4_666 1_455
O1 Zn2 Zn4 O7 167.3(2) . 1_455
O10 Zn2 Zn4 O7 86.53(18) . 1_455
O8 Zn2 Zn4 O7 -155.6(2) 2_745 1_455
O6 Zn2 Zn4 O7 25.2(2) 1_455 1_455
Zn1 Zn2 Zn4 O7 -149.55(14) . 1_455
O14 Zn2 Zn4 O5 57.8(2) 4_666 .
O1 Zn2 Zn4 O5 -74.0(2) . .
O10 Zn2 Zn4 O5 -154.7(2) . .
O8 Zn2 Zn4 O5 -36.8(2) 2_745 .
O6 Zn2 Zn4 O5 144.0(2) 1_455 .
Zn1 Zn2 Zn4 O5 -30.76(16) . .
O14 Zn2 Zn4 O3 -160.6(2) 4_666 .
O1 Zn2 Zn4 O3 67.7(2) . .
O10 Zn2 Zn4 O3 -13.0(2) . .
O8 Zn2 Zn4 O3 104.9(2) 2_745 .
O6 Zn2 Zn4 O3 -74.3(2) 1_455 .
Zn1 Zn2 Zn4 O3 110.89(18) . .
O14 Zn2 Zn4 Zn1 88.56(15) 4_666 .
O1 Zn2 Zn4 Zn1 -43.19(17) . .
O10 Zn2 Zn4 Zn1 -123.92(13) . .
O8 Zn2 Zn4 Zn1 -6.01(17) 2_745 .
O6 Zn2 Zn4 Zn1 174.79(15) 1_455 .
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
_platon_squeeze_void_content
1 -0.007 -0.009 -0.002 4744 2464 ' '
