#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/95/7109514.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_7109514
loop_
_publ_author_name
'Atanu Mitra'
'Christian T. Hubley'
'Dillip K. Panda'
'Ronald J. Clark'
'Sourav Saha'
_publ_section_title
;
 Anion-directed assembly of a non-interpenetrated square-grid
 metal-organic framework with nanoscale porosity
;
_journal_name_full               Chem.Commun.
_journal_page_first              6629
_journal_paper_doi               10.1039/c3cc43178a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C28 H21 N7 O11 Zn, C4 H9 N O'
_chemical_formula_sum            'C32 H30 N8 O12 Zn'
_chemical_formula_weight         784.01
_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                 106.5430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4649(7)
_cell_length_b                   17.5979(10)
_cell_length_c                   15.8811(9)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.71
_cell_volume                     3339.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37293
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.9247
_exptl_absorpt_correction_T_min  0.8420
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.092
_refine_diff_density_max         1.691
_refine_diff_density_min         -1.806
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8268
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0447
_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)+(0.0385P)²+6.7950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                7306
_reflns_number_total             8268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43178a.txt
_cod_data_source_block           saha22
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7109514
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
Zn1 Zn 0.52396(2) 0.180248(14) 0.431067(15) 0.01960(7) Uani 1 1 d .
N1 N 0.34947(16) 0.12766(12) 0.49038(12) 0.0257(4) Uani 1 1 d .
O1 O 0.39015(15) 0.18907(10) 0.52691(11) 0.0291(4) Uani 1 1 d .
O2 O 0.26679(15) 0.09801(12) 0.50454(12) 0.0365(4) Uani 1 1 d .
O3 O 0.39733(14) 0.09715(10) 0.43841(10) 0.0281(3) Uani 1 1 d .
N4 N 0.66210(17) 0.30869(11) 0.44101(12) 0.0259(4) Uani 1 1 d .
O4 O 0.65186(14) 0.24571(9) 0.39923(10) 0.0261(3) Uani 1 1 d .
O5 O 0.60177(15) 0.31972(10) 0.49078(11) 0.0308(4) Uani 1 1 d .
O6 O 0.73051(17) 0.35616(11) 0.43085(12) 0.0387(4) Uani 1 1 d .
C1 C 0.70363(18) 0.09076(13) 0.55769(13) 0.0215(4) Uani 1 1 d .
H1 H 0.7051 0.0655 0.5052 0.026 Uiso 1 1 calc R
C2 C 0.77421(18) 0.06504(13) 0.63680(14) 0.0220(4) Uani 1 1 d .
H2 H 0.8233 0.0234 0.6385 0.026 Uiso 1 1 calc R
C3 C 0.77092(17) 0.10183(12) 0.71319(13) 0.0195(4) Uani 1 1 d .
C4 C 0.70135(18) 0.16411(12) 0.70886(13) 0.0209(4) Uani 1 1 d .
H4 H 0.6997 0.1909 0.7604 0.025 Uiso 1 1 calc R
C5 C 0.63405(18) 0.18611(12) 0.62665(14) 0.0210(4) Uani 1 1 d .
H5 H 0.5863 0.2288 0.6230 0.025 Uiso 1 1 calc R
C6 C 0.92076(18) 0.12043(13) 0.84851(14) 0.0223(4) Uani 1 1 d .
C7 C 0.81321(17) -0.00129(12) 0.81900(13) 0.0191(4) Uani 1 1 d .
C8 C 1.06849(18) 0.13379(12) 0.98977(14) 0.0224(4) Uani 1 1 d .
H8 H 1.0806 0.1842 0.9731 0.027 Uiso 1 1 calc R
C9 C 0.98709(17) 0.08942(12) 0.93470(13) 0.0193(4) Uani 1 1 d .
C10 C 0.96724(16) 0.01478(12) 0.95927(12) 0.0176(4) Uani 1 1 d .
C11 C 0.88322(17) -0.03139(12) 0.90438(13) 0.0185(4) Uani 1 1 d .
C12 C 0.86621(18) -0.10456(12) 0.92914(14) 0.0219(4) Uani 1 1 d .
H12 H 0.8102 -0.1354 0.8914 0.026 Uiso 1 1 calc R
C13 C 0.4033(2) 0.25668(16) 0.26868(16) 0.0339(6) Uani 1 1 d .
H13 H 0.4601 0.2299 0.2518 0.041 Uiso 1 1 calc R
C14 C 0.3278(2) 0.29931(16) 0.20573(16) 0.0356(6) Uani 1 1 d .
H14 H 0.3326 0.3017 0.1471 0.043 Uiso 1 1 calc R
C15 C 0.24596(19) 0.33807(13) 0.22998(14) 0.0228(4) Uani 1 1 d .
C16 C 0.2405(2) 0.33342(17) 0.31486(17) 0.0381(6) Uani 1 1 d .
H16 H 0.1840 0.3595 0.3328 0.046 Uiso 1 1 calc R
C17 C 0.3200(2) 0.28955(17) 0.37371(16) 0.0388(6) Uani 1 1 d .
H17 H 0.3171 0.2867 0.4327 0.047 Uiso 1 1 calc R
C18 C 0.08666(19) 0.34836(13) 0.10048(14) 0.0242(4) Uani 1 1 d .
C19 C 0.01348(18) 0.39775(12) 0.03216(14) 0.0213(4) Uani 1 1 d .
C20 C 0.03417(17) 0.47686(12) 0.03340(13) 0.0191(4) Uani 1 1 d .
C21 C 0.12195(17) 0.51102(12) 0.09909(13) 0.0199(4) Uani 1 1 d .
C22 C 0.19438(18) 0.46334(12) 0.16936(14) 0.0214(4) Uani 1 1 d .
C23 C 0.14184(18) 0.58818(13) 0.09852(14) 0.0234(4) Uani 1 1 d .
H23 H 0.2019 0.6101 0.1427 0.028 Uiso 1 1 calc R
N11 N 0.63343(15) 0.14956(10) 0.55186(11) 0.0196(3) Uani 1 1 d .
N12 N 0.83622(14) 0.07339(10) 0.79745(11) 0.0188(3) Uani 1 1 d .
N13 N 0.40073(16) 0.25105(11) 0.35167(12) 0.0227(4) Uani 1 1 d .
N14 N 0.16904(16) 0.38534(11) 0.16625(12) 0.0225(4) Uani 1 1 d .
O11 O 0.93783(15) 0.18272(10) 0.82233(11) 0.0330(4) Uani 1 1 d .
O12 O 0.73868(13) -0.03791(9) 0.77032(10) 0.0247(3) Uani 1 1 d .
O13 O 0.07769(16) 0.27974(10) 0.10115(12) 0.0352(4) Uani 1 1 d .
O14 O 0.27313(13) 0.48804(10) 0.22635(10) 0.0270(3) Uani 1 1 d .
C41 C 0.52282(17) 0.05223(13) 0.29670(14) 0.0218(4) Uani 1 1 d .
C42 C 0.5117(2) -0.01565(13) 0.35026(15) 0.0261(5) Uani 1 1 d .
H42A H 0.5448 -0.0043 0.4127 0.039 Uiso 1 1 calc R
H42B H 0.5508 -0.0589 0.3336 0.039 Uiso 1 1 calc R
H42C H 0.4324 -0.0282 0.3396 0.039 Uiso 1 1 calc R
C43 C 0.4668(2) -0.02611(16) 0.16277(17) 0.0365(6) Uani 1 1 d .
H43A H 0.5320 -0.0509 0.1519 0.055 Uiso 1 1 calc R
H43B H 0.4111 -0.0154 0.1066 0.055 Uiso 1 1 calc R
H43C H 0.4341 -0.0597 0.1981 0.055 Uiso 1 1 calc R
C44 C 0.5211(2) 0.10844(16) 0.15742(17) 0.0354(6) Uani 1 1 d .
H44A H 0.4507 0.1356 0.1320 0.053 Uiso 1 1 calc R
H44B H 0.5499 0.0892 0.1101 0.053 Uiso 1 1 calc R
H44C H 0.5759 0.1432 0.1946 0.053 Uiso 1 1 calc R
N41 N 0.50164(16) 0.04509(12) 0.21011(12) 0.0258(4) Uani 1 1 d .
O41 O 0.55334(14) 0.11531(9) 0.33280(10) 0.0248(3) Uani 1 1 d .
C45 C 0.07308(19) 0.63426(13) 0.03252(15) 0.0247(4) Uani 1 1 d .
H45 H 0.0862 0.6874 0.0325 0.030 Uiso 1 1 calc R
C46 C 0.0746(6) 0.9430(4) 0.7998(4) 0.171(4) Uani 1 1 d D
C47 C 0.1897(3) 0.9601(2) 0.88441(19) 0.0445(7) Uani 1 1 d D
H47A H 0.1852 0.9310 0.9359 0.067 Uiso 1 1 calc R
H47B H 0.1941 1.0144 0.8984 0.067 Uiso 1 1 calc R
H47C H 0.2566 0.9447 0.8680 0.067 Uiso 1 1 calc R
C48 C 0.1265(3) 0.81387(16) 0.8469(2) 0.0466(7) Uani 1 1 d .
H48A H 0.2081 0.8197 0.8661 0.070 Uiso 1 1 calc R
H48B H 0.1065 0.7706 0.8066 0.070 Uiso 1 1 calc R
H48C H 0.0992 0.8050 0.8981 0.070 Uiso 1 1 calc R
C49 C -0.0478(3) 0.85693(19) 0.7197(2) 0.0460(7) Uani 1 1 d .
H49A H -0.1043 0.8394 0.7473 0.069 Uiso 1 1 calc R
H49B H -0.0310 0.8161 0.6834 0.069 Uiso 1 1 calc R
H49C H -0.0763 0.9013 0.6828 0.069 Uiso 1 1 calc R
N46 N 0.0761(4) 0.88231(19) 0.8024(3) 0.0927(16) Uani 1 1 d .
O46 O 0.0243(2) 0.99722(15) 0.76023(17) 0.0653(8) Uani 1 1 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
O41 Zn1 N11 110.14(7) . .
O41 Zn1 N13 97.61(7) . .
N11 Zn1 N13 151.99(7) . .
O41 Zn1 O4 79.26(6) . .
N11 Zn1 O4 91.17(7) . .
N13 Zn1 O4 90.32(7) . .
O41 Zn1 O3 87.47(6) . .
N11 Zn1 O3 94.09(7) . .
N13 Zn1 O3 90.75(7) . .
O4 Zn1 O3 166.71(6) . .
O2 N1 O1 121.7(2) . .
O2 N1 O3 120.9(2) . .
O1 N1 O3 117.39(19) . .
N1 O3 Zn1 103.47(14) . .
O6 N4 O5 122.6(2) . .
O6 N4 O4 119.2(2) . .
O5 N4 O4 118.21(19) . .
N4 O4 Zn1 108.34(13) . .
N11 C1 C2 123.2(2) . .
N11 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 118.1(2) . .
C1 C2 H2 121.0 . .
C3 C2 H2 121.0 . .
C2 C3 C4 119.96(18) . .
C2 C3 N12 120.01(19) . .
C4 C3 N12 119.97(19) . .
C3 C4 C5 117.9(2) . .
C3 C4 H4 121.0 . .
C5 C4 H4 121.0 . .
N11 C5 C4 123.0(2) . .
N11 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
O11 C6 N12 120.78(19) . .
O11 C6 C9 122.8(2) . .
N12 C6 C9 116.43(18) . .
O12 C7 N12 120.92(18) . .
O12 C7 C11 122.50(19) . .
N12 C7 C11 116.57(18) . .
C9 C8 C12 120.1(2) . 3_757
C9 C8 H8 119.9 . .
C12 C8 H8 119.9 3_757 .
C8 C9 C10 120.46(18) . .
C8 C9 C6 119.50(19) . .
C10 C9 C6 120.04(18) . .
C9 C10 C11 121.45(17) . .
C9 C10 C10 119.5(2) . 3_757
C11 C10 C10 119.0(2) . 3_757
C12 C11 C10 120.50(18) . .
C12 C11 C7 119.66(19) . .
C10 C11 C7 119.84(18) . .
C11 C12 C8 120.33(19) . 3_757
C11 C12 H12 119.8 . .
C8 C12 H12 119.8 3_757 .
N13 C13 C14 123.6(2) . .
N13 C13 H13 118.2 . .
C14 C13 H13 118.2 . .
C15 C14 C13 118.3(2) . .
C15 C14 H14 120.8 . .
C13 C14 H14 120.8 . .
C16 C15 C14 119.7(2) . .
C16 C15 N14 121.0(2) . .
C14 C15 N14 119.3(2) . .
C15 C16 C17 118.0(2) . .
C15 C16 H16 121.0 . .
C17 C16 H16 121.0 . .
N13 C17 C16 123.4(2) . .
N13 C17 H17 118.3 . .
C16 C17 H17 118.3 . .
O13 C18 N14 120.4(2) . .
O13 C18 C19 123.4(2) . .
N14 C18 C19 116.18(19) . .
C45 C19 C20 120.84(19) 3_565 .
C45 C19 C18 119.5(2) 3_565 .
C20 C19 C18 119.64(19) . .
C21 C20 C19 121.91(18) . .
C21 C20 C20 118.9(2) . 3_565
C19 C20 C20 119.2(2) . 3_565
C23 C21 C20 121.08(19) . .
C23 C21 C22 119.36(19) . .
C20 C21 C22 119.56(19) . .
O14 C22 N14 120.19(19) . .
O14 C22 C21 123.4(2) . .
N14 C22 C21 116.37(19) . .
C21 C23 C45 120.0(2) . .
C21 C23 H23 120.0 . .
C45 C23 H23 120.0 . .
C1 N11 C5 117.84(17) . .
C1 N11 Zn1 120.45(14) . .
C5 N11 Zn1 121.68(14) . .
C6 N12 C7 125.59(17) . .
C6 N12 C3 117.64(17) . .
C7 N12 C3 116.67(17) . .
C13 N13 C17 116.9(2) . .
C13 N13 Zn1 114.79(15) . .
C17 N13 Zn1 128.28(15) . .
C18 N14 C22 126.15(18) . .
C18 N14 C15 117.07(18) . .
C22 N14 C15 116.12(18) . .
O41 C41 N41 120.0(2) . .
O41 C41 C42 120.7(2) . .
N41 C41 C42 119.3(2) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N41 C43 H43A 109.5 . .
N41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N41 C44 H44A 109.5 . .
N41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C41 N41 C44 120.4(2) . .
C41 N41 C43 123.7(2) . .
C44 N41 C43 115.8(2) . .
C41 O41 Zn1 137.97(15) . .
C19 C45 C23 120.0(2) 3_565 .
C19 C45 H45 120.0 3_565 .
C23 C45 H45 120.0 . .
N46 C46 O46 143.7(10) . .
N46 C46 C47 98.4(5) . .
O46 C46 C47 118.0(7) . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N46 C48 H48A 109.5 . .
N46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N46 C49 H49A 109.5 . .
N46 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
N46 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C46 N46 C48 148.3(7) . .
C46 N46 C49 102.8(6) . .
C48 N46 C49 108.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O41 2.0496(16) .
Zn1 N11 2.0839(17) .
Zn1 N13 2.0973(18) .
Zn1 O4 2.1409(17) .
Zn1 O3 2.1791(17) .
N1 O2 1.232(3) .
N1 O1 1.263(3) .
N1 O3 1.267(3) .
N4 O6 1.237(3) .
N4 O5 1.252(3) .
N4 O4 1.279(3) .
C1 N11 1.341(3) .
C1 C2 1.388(3) .
C1 H1 0.9500 .
C2 C3 1.386(3) .
C2 H2 0.9500 .
C3 C4 1.387(3) .
C3 N12 1.443(2) .
C4 C5 1.391(3) .
C4 H4 0.9500 .
C5 N11 1.349(3) .
C5 H5 0.9500 .
C6 O11 1.213(3) .
C6 N12 1.402(3) .
C6 C9 1.487(3) .
C7 O12 1.211(3) .
C7 N12 1.408(3) .
C7 C11 1.486(3) .
C8 C9 1.378(3) .
C8 C12 1.410(3) 3_757
C8 H8 0.9500 .
C9 C10 1.412(3) .
C10 C11 1.413(3) .
C10 C10 1.418(4) 3_757
C11 C12 1.380(3) .
C12 C8 1.410(3) 3_757
C12 H12 0.9500 .
C13 N13 1.331(3) .
C13 C14 1.383(3) .
C13 H13 0.9500 .
C14 C15 1.371(3) .
C14 H14 0.9500 .
C15 C16 1.371(3) .
C15 N14 1.443(3) .
C16 C17 1.387(3) .
C16 H16 0.9500 .
C17 N13 1.339(3) .
C17 H17 0.9500 .
C18 O13 1.213(3) .
C18 N14 1.399(3) .
C18 C19 1.484(3) .
C19 C45 1.380(3) 3_565
C19 C20 1.415(3) .
C20 C21 1.413(3) .
C20 C20 1.414(4) 3_565
C21 C23 1.381(3) .
C21 C22 1.480(3) .
C22 O14 1.211(3) .
C22 N14 1.406(3) .
C23 C45 1.407(3) .
C23 H23 0.9500 .
C41 O41 1.258(3) .
C41 N41 1.330(3) .
C41 C42 1.495(3) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 N41 1.462(3) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 N41 1.455(3) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C19 1.380(3) 3_565
C45 H45 0.9500 .
C46 N46 1.069(7) .
C46 O46 1.214(4) .
C46 C47 1.690(9) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 N46 1.447(4) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 N46 1.775(6) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
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
O2 N1 O3 Zn1 174.61(17) . .
O1 N1 O3 Zn1 -5.6(2) . .
O41 Zn1 O3 N1 -171.88(13) . .
N11 Zn1 O3 N1 78.10(13) . .
N13 Zn1 O3 N1 -74.29(13) . .
O4 Zn1 O3 N1 -168.9(2) . .
O6 N4 O4 Zn1 -178.64(16) . .
O5 N4 O4 Zn1 1.3(2) . .
O41 Zn1 O4 N4 171.99(14) . .
N11 Zn1 O4 N4 -77.72(14) . .
N13 Zn1 O4 N4 74.30(14) . .
O3 Zn1 O4 N4 168.9(2) . .
N11 C1 C2 C3 0.5(3) . .
C1 C2 C3 C4 -2.2(3) . .
C1 C2 C3 N12 175.12(19) . .
C2 C3 C4 C5 1.9(3) . .
N12 C3 C4 C5 -175.46(19) . .
C3 C4 C5 N11 0.2(3) . .
C12 C8 C9 C10 0.8(3) 3_757 .
C12 C8 C9 C6 -178.6(2) 3_757 .
O11 C6 C9 C8 3.0(4) . .
N12 C6 C9 C8 -177.4(2) . .
O11 C6 C9 C10 -176.4(2) . .
N12 C6 C9 C10 3.2(3) . .
C8 C9 C10 C11 179.1(2) . .
C6 C9 C10 C11 -1.5(3) . .
C8 C9 C10 C10 -0.8(4) . 3_757
C6 C9 C10 C10 178.6(2) . 3_757
C9 C10 C11 C12 179.1(2) . .
C10 C10 C11 C12 -0.9(4) 3_757 .
C9 C10 C11 C7 -0.3(3) . .
C10 C10 C11 C7 179.6(2) 3_757 .
O12 C7 C11 C12 2.0(3) . .
N12 C7 C11 C12 -179.14(19) . .
O12 C7 C11 C10 -178.5(2) . .
N12 C7 C11 C10 0.3(3) . .
C10 C11 C12 C8 0.9(3) . 3_757
C7 C11 C12 C8 -179.6(2) . 3_757
N13 C13 C14 C15 0.1(5) . .
C13 C14 C15 C16 -0.3(4) . .
C13 C14 C15 N14 177.6(2) . .
C14 C15 C16 C17 0.6(4) . .
N14 C15 C16 C17 -177.2(3) . .
C15 C16 C17 N13 -0.7(5) . .
O13 C18 C19 C45 3.0(4) . 3_565
N14 C18 C19 C45 -176.9(2) . 3_565
O13 C18 C19 C20 -176.1(2) . .
N14 C18 C19 C20 3.9(3) . .
C45 C19 C20 C21 179.7(2) 3_565 .
C18 C19 C20 C21 -1.1(3) . .
C45 C19 C20 C20 -0.9(4) 3_565 3_565
C18 C19 C20 C20 178.3(2) . 3_565
C19 C20 C21 C23 179.1(2) . .
C20 C20 C21 C23 -0.3(4) 3_565 .
C19 C20 C21 C22 -0.5(3) . .
C20 C20 C21 C22 -179.9(2) 3_565 .
C23 C21 C22 O14 -1.8(3) . .
C20 C21 C22 O14 177.8(2) . .
C23 C21 C22 N14 179.6(2) . .
C20 C21 C22 N14 -0.8(3) . .
C20 C21 C23 C45 1.0(3) . .
C22 C21 C23 C45 -179.5(2) . .
C2 C1 N11 C5 1.6(3) . .
C2 C1 N11 Zn1 -176.46(17) . .
C4 C5 N11 C1 -1.9(3) . .
C4 C5 N11 Zn1 176.07(16) . .
O41 Zn1 N11 C1 -4.76(18) . .
N13 Zn1 N11 C1 -176.62(16) . .
O4 Zn1 N11 C1 -83.75(17) . .
O3 Zn1 N11 C1 84.03(17) . .
O41 Zn1 N11 C5 177.28(16) . .
N13 Zn1 N11 C5 5.4(3) . .
O4 Zn1 N11 C5 98.30(17) . .
O3 Zn1 N11 C5 -93.92(17) . .
O11 C6 N12 C7 176.3(2) . .
C9 C6 N12 C7 -3.4(3) . .
O11 C6 N12 C3 0.0(3) . .
C9 C6 N12 C3 -179.62(18) . .
O12 C7 N12 C6 -179.5(2) . .
C11 C7 N12 C6 1.7(3) . .
O12 C7 N12 C3 -3.2(3) . .
C11 C7 N12 C3 177.93(18) . .
C2 C3 N12 C6 116.7(2) . .
C4 C3 N12 C6 -65.9(3) . .
C2 C3 N12 C7 -59.8(3) . .
C4 C3 N12 C7 117.5(2) . .
C14 C13 N13 C17 -0.2(4) . .
C14 C13 N13 Zn1 178.7(2) . .
C16 C17 N13 C13 0.5(4) . .
C16 C17 N13 Zn1 -178.2(2) . .
O41 Zn1 N13 C13 -23.1(2) . .
N11 Zn1 N13 C13 149.22(19) . .
O4 Zn1 N13 C13 56.14(19) . .
O3 Zn1 N13 C13 -110.61(19) . .
O41 Zn1 N13 C17 155.7(2) . .
N11 Zn1 N13 C17 -32.0(3) . .
O4 Zn1 N13 C17 -125.1(2) . .
O3 Zn1 N13 C17 68.2(2) . .
O13 C18 N14 C22 174.4(2) . .
C19 C18 N14 C22 -5.6(3) . .
O13 C18 N14 C15 4.1(3) . .
C19 C18 N14 C15 -175.91(19) . .
O14 C22 N14 C18 -174.5(2) . .
C21 C22 N14 C18 4.1(3) . .
O14 C22 N14 C15 -4.1(3) . .
C21 C22 N14 C15 174.49(18) . .
C16 C15 N14 C18 -108.4(3) . .
C14 C15 N14 C18 73.8(3) . .
C16 C15 N14 C22 80.3(3) . .
C14 C15 N14 C22 -97.5(3) . .
O41 C41 N41 C44 4.4(3) . .
C42 C41 N41 C44 -174.6(2) . .
O41 C41 N41 C43 179.4(2) . .
C42 C41 N41 C43 0.4(3) . .
N41 C41 O41 Zn1 139.75(19) . .
C42 C41 O41 Zn1 -41.3(3) . .
N11 Zn1 O41 C41 87.2(2) . .
N13 Zn1 O41 C41 -96.7(2) . .
O4 Zn1 O41 C41 174.4(2) . .
O3 Zn1 O41 C41 -6.3(2) . .
C21 C23 C45 C19 -0.7(3) . 3_565
O46 C46 N46 C48 -175.5(5) . .
C47 C46 N46 C48 5.6(8) . .
O46 C46 N46 C49 -4.7(7) . .
C47 C46 N46 C49 176.4(2) . .
