#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:04:23 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229765 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/90/1549027.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_1549027
loop_
_publ_author_name
'Kim, Hyun-Chul'
'Huh, Seong'
'Lee, Do Nam'
'Kim, Youngmee'
_publ_section_title
;
 Selective carbon dioxide sorption by a new breathing three-dimensional
 Zn-MOF with Lewis basic nitrogen-rich channels.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4820
_journal_page_last               4826
_journal_paper_doi               10.1039/C7DT04134A
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C48 H30 N6 O8 Zn2'
_chemical_formula_weight         949.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-02-20 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                112.453(3)
_cell_angle_beta                 94.452(3)
_cell_angle_gamma                108.095(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7074(7)
_cell_length_b                   14.8797(10)
_cell_length_c                   15.0461(10)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.62
_cell_volume                     2052.7(2)
_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-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7067
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.074
_diffrn_reflns_theta_min         1.593
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS: Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       oval
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.112
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         7067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1005P)²+16.2169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2389
_refine_ls_wR_factor_ref         0.2434
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6206
_reflns_number_total             7067
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04134a2.cif
_cod_data_source_block           Zn-MOF2
_cod_depositor_comments
'Adding full bibliography for 1549026--1549027.cif.'
_cod_database_code               1549027
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.708
_shelx_estimated_absorpt_t_max   0.836
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.11002(8) 0.37081(6) 0.36519(6) 0.0180(2) Uani 1 1 d . .
Zn2 Zn -0.05925(9) 0.17520(6) 0.18905(6) 0.0206(3) Uani 1 1 d . .
N1 N 0.3398(8) 0.2352(6) 0.6897(5) 0.0375(18) Uani 1 1 d . .
N2 N 0.2528(8) 0.1323(6) 0.8063(5) 0.0377(18) Uani 1 1 d . .
N5 N 0.2504(7) 0.4954(5) 0.4802(5) 0.0249(14) Uani 1 1 d . .
N6 N -0.1947(7) 0.0535(5) 0.0681(5) 0.0258(15) Uani 1 1 d . .
O1 O 0.1640(6) 0.2577(5) 0.3865(5) 0.0363(14) Uani 1 1 d . .
O2 O 0.0388(7) 0.1101(5) 0.2538(5) 0.0392(15) Uani 1 1 d . .
O3 O 0.2217(6) 0.3626(5) 0.2597(4) 0.0310(13) Uani 1 1 d . .
O4 O 0.0963(6) 0.2153(5) 0.1260(4) 0.0390(16) Uani 1 1 d . .
O5 O 0.0125(6) 0.4403(5) 0.3029(4) 0.0309(13) Uani 1 1 d . .
O6 O -0.1081(7) 0.2917(5) 0.1717(5) 0.0418(16) Uani 1 1 d . .
O7 O -0.0483(6) 0.3269(5) 0.4253(4) 0.0324(14) Uani 1 1 d . .
O8 O -0.1746(6) 0.1818(5) 0.2909(4) 0.0372(15) Uani 1 1 d . .
C1 C 0.1140(8) 0.1604(7) 0.3394(6) 0.0287(18) Uani 1 1 d . .
C2 C 0.1436(8) 0.0954(7) 0.3889(6) 0.0262(17) Uani 1 1 d . .
C3 C 0.1938(8) 0.1422(7) 0.4903(6) 0.0281(18) Uani 1 1 d . .
H3 H 0.2167 0.2139 0.5255 0.034 Uiso 1 1 calc R U
C4 C 0.2102(9) 0.0825(7) 0.5402(6) 0.0315(19) Uani 1 1 d . .
C5 C 0.1799(10) -0.0237(7) 0.4854(7) 0.038(2) Uani 1 1 d . .
H5 H 0.1907 -0.0642 0.5173 0.046 Uiso 1 1 calc R U
C6 C 0.1339(11) -0.0703(7) 0.3838(7) 0.041(2) Uani 1 1 d . .
H6 H 0.1172 -0.1411 0.3482 0.050 Uiso 1 1 calc R U
C7 C 0.1122(9) -0.0121(7) 0.3344(6) 0.034(2) Uani 1 1 d . .
H7 H 0.0777 -0.0439 0.2666 0.040 Uiso 1 1 calc R U
C8 C 0.2596(9) 0.1345(7) 0.6480(6) 0.0320(19) Uani 1 1 d . .
C9 C 0.3775(10) 0.2832(7) 0.7880(6) 0.036(2) Uani 1 1 d . .
H9 H 0.4359 0.3529 0.8177 0.043 Uiso 1 1 calc R U
C10 C 0.3335(8) 0.2340(7) 0.8478(6) 0.0285(18) Uani 1 1 d . .
C11 C 0.2192(10) 0.0850(8) 0.7082(7) 0.037(2) Uani 1 1 d . .
H11 H 0.1653 0.0142 0.6781 0.044 Uiso 1 1 calc R U
C12 C 0.3665(8) 0.2919(7) 0.9561(6) 0.0281(18) Uani 1 1 d . .
C13 C 0.4904(9) 0.3748(8) 1.0062(7) 0.038(2) Uani 1 1 d . .
H13 H 0.5534 0.3931 0.9708 0.046 Uiso 1 1 calc R U
C14 C 0.5194(9) 0.4292(8) 1.1074(7) 0.039(2) Uani 1 1 d . .
H14 H 0.6027 0.4830 1.1399 0.047 Uiso 1 1 calc R U
C15 C 0.4259(9) 0.4045(7) 1.1608(6) 0.0295(18) Uani 1 1 d . .
H15 H 0.4459 0.4421 1.2290 0.035 Uiso 1 1 calc R U
C16 C 0.3026(8) 0.3239(6) 1.1128(6) 0.0241(16) Uani 1 1 d . .
C17 C 0.2738(8) 0.2646(6) 1.0109(6) 0.0251(17) Uani 1 1 d . .
H17 H 0.1935 0.2071 0.9795 0.030 Uiso 1 1 calc R U
C18 C 0.1993(8) 0.2982(6) 0.1703(6) 0.0252(17) Uani 1 1 d . .
C19 C -0.0627(8) 0.3890(7) 0.2185(6) 0.0265(17) Uani 1 1 d . .
C20 C -0.0996(8) 0.4488(7) 0.1648(6) 0.0270(17) Uani 1 1 d . .
C21 C -0.1449(8) 0.3974(7) 0.0641(6) 0.0283(18) Uani 1 1 d . .
H21 H -0.1583 0.3268 0.0320 0.034 Uiso 1 1 calc R U
C22 C -0.1713(8) 0.4497(7) 0.0089(6) 0.0286(18) Uani 1 1 d . .
C23 C -0.1507(9) 0.5562(7) 0.0596(7) 0.0337(19) Uani 1 1 d . .
H23 H -0.1656 0.5931 0.0245 0.040 Uiso 1 1 calc R U
C24 C -0.1088(9) 0.6062(7) 0.1606(7) 0.035(2) Uani 1 1 d . .
H24 H -0.0982 0.6761 0.1933 0.042 Uiso 1 1 calc R U
C25 C -0.0817(9) 0.5540(7) 0.2153(6) 0.0315(19) Uani 1 1 d . .
H25 H -0.0525 0.5886 0.2836 0.038 Uiso 1 1 calc R U
C26 C -0.2212(6) 0.3939(4) -0.0972(2) 0.0269(17) Uani 1 1 d G .
C27 C -0.2713(6) 0.2853(3) -0.1461(3) 0.042(2) Uani 1 1 d G .
H27 H -0.2797 0.2456 -0.1103 0.050 Uiso 1 1 calc R U
N3 N -0.3088(6) 0.2361(3) -0.2485(3) 0.0390(18) Uani 1 1 d G .
C28 C -0.2962(6) 0.2954(4) -0.3020(2) 0.0291(18) Uani 1 1 d G .
C29 C -0.2462(6) 0.4040(3) -0.2531(3) 0.0320(19) Uani 1 1 d G .
H29 H -0.2377 0.4437 -0.2889 0.038 Uiso 1 1 calc R U
N4 N -0.2087(5) 0.4532(3) -0.1507(3) 0.0327(16) Uani 1 1 d G .
C30 C -0.4379(9) 0.1514(7) 0.5412(6) 0.0331(19) Uani 1 1 d . .
H30 H -0.4985 0.1291 0.5763 0.040 Uiso 1 1 calc R U
C31 C -0.3208(8) 0.2392(6) 0.5914(6) 0.0266(17) Uani 1 1 d . .
C32 C -0.2306(8) 0.2732(6) 0.5391(6) 0.0241(16) Uani 1 1 d . .
H71 H -0.1541 0.3338 0.5720 0.029 Uiso 1 1 calc R U
C33 C -0.2550(8) 0.2163(6) 0.4369(6) 0.0218(16) Uani 1 1 d . .
C34 C -0.3731(8) 0.1287(6) 0.3874(6) 0.0282(18) Uani 1 1 d . .
H34 H -0.3898 0.0915 0.3193 0.034 Uiso 1 1 calc R U
C35 C -0.4660(9) 0.0964(7) 0.4388(7) 0.036(2) Uani 1 1 d . .
H35 H -0.5458 0.0388 0.4055 0.044 Uiso 1 1 calc R U
C36 C -0.1518(8) 0.2442(6) 0.3799(6) 0.0247(17) Uani 1 1 d . .
C37 C 0.2273(9) 0.5296(7) 0.5697(6) 0.033(2) Uani 1 1 d . .
H37 H 0.1427 0.4951 0.5767 0.040 Uiso 1 1 calc R U
C38 C 0.3147(9) 0.6103(7) 0.6527(6) 0.036(2) Uani 1 1 d . .
H38 H 0.2916 0.6279 0.7137 0.043 Uiso 1 1 calc R U
C39 C 0.4416(8) 0.6662(6) 0.6425(5) 0.0246(17) Uani 1 1 d . .
C40 C 0.4679(8) 0.6332(6) 0.5494(6) 0.0300(19) Uani 1 1 d . .
H40 H 0.5504 0.6680 0.5396 0.036 Uiso 1 1 calc R U
C41 C 0.3727(8) 0.5492(7) 0.4715(6) 0.0277(18) Uani 1 1 d . .
H41 H 0.3933 0.5282 0.4096 0.033 Uiso 1 1 calc R U
C42 C 0.5380(9) 0.7583(6) 0.7269(6) 0.0295(18) Uani 1 1 d . .
H42 H 0.6242 0.7857 0.7178 0.035 Uiso 1 1 calc R U
C43 C -0.1693(10) 0.0273(8) -0.0205(6) 0.042(2) Uani 1 1 d . .
H43 H -0.0839 0.0634 -0.0254 0.050 Uiso 1 1 calc R U
C44 C -0.2580(10) -0.0484(8) -0.1059(7) 0.049(3) Uani 1 1 d . .
H44 H -0.2342 -0.0614 -0.1664 0.058 Uiso 1 1 calc R U
C45 C -0.3850(8) -0.1056(5) -0.1002(6) 0.0243(17) Uani 1 1 d . .
C46 C -0.4127(9) -0.0810(7) -0.0073(6) 0.0320(19) Uani 1 1 d . .
H46 H -0.4964 -0.1173 -0.0001 0.038 Uiso 1 1 calc R U
C47 C -0.3156(9) -0.0023(6) 0.0749(6) 0.0299(19) Uani 1 1 d . .
H47 H -0.3351 0.0124 0.1369 0.036 Uiso 1 1 calc R U
C48 C -0.4841(9) -0.1937(6) -0.1861(6) 0.034(2) Uani 1 1 d . .
H48 H -0.5717 -0.2181 -0.1782 0.041 Uiso 1 1 calc R 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
N5 Zn1 O7 104.1(2) . .
N5 Zn1 O3 98.0(3) . .
O7 Zn1 O3 157.8(2) . .
N5 Zn1 O1 96.5(3) . .
O7 Zn1 O1 85.9(3) . .
O3 Zn1 O1 89.0(3) . .
N5 Zn1 O5 102.7(3) . .
O7 Zn1 O5 90.8(2) . .
O3 Zn1 O5 86.9(2) . .
O1 Zn1 O5 160.7(2) . .
N5 Zn1 Zn2 170.55(19) . .
O7 Zn1 Zn2 82.41(16) . .
O3 Zn1 Zn2 75.37(16) . .
O1 Zn1 Zn2 76.88(18) . .
O5 Zn1 Zn2 83.83(17) . .
O4 Zn2 N6 99.5(3) . .
O4 Zn2 O8 160.5(2) . .
N6 Zn2 O8 99.7(3) . .
O4 Zn2 O2 91.0(3) . .
N6 Zn2 O2 105.7(3) . .
O8 Zn2 O2 87.3(3) . .
O4 Zn2 O6 85.9(3) . .
N6 Zn2 O6 96.8(3) . .
O8 Zn2 O6 88.2(3) . .
O2 Zn2 O6 157.4(3) . .
O4 Zn2 Zn1 83.89(17) . .
N6 Zn2 Zn1 171.1(2) . .
O8 Zn2 Zn1 76.58(17) . .
O2 Zn2 Zn1 82.41(18) . .
O6 Zn2 Zn1 75.03(18) . .
C8 N1 C9 117.8(8) . .
C11 N2 C10 116.7(8) . .
C37 N5 C41 115.3(7) . .
C37 N5 Zn1 121.4(6) . .
C41 N5 Zn1 123.2(5) . .
C43 N6 C47 116.8(7) . .
C43 N6 Zn2 121.8(6) . .
C47 N6 Zn2 121.3(5) . .
C1 O1 Zn1 129.7(6) . .
C1 O2 Zn2 122.9(6) . .
C18 O3 Zn1 132.8(5) . .
C18 O4 Zn2 122.9(5) . .
C19 O5 Zn1 120.6(5) . .
C19 O6 Zn2 133.3(6) . .
C36 O7 Zn1 123.9(5) . .
C36 O8 Zn2 131.7(6) . .
O1 C1 O2 126.0(8) . .
O1 C1 C2 117.8(7) . .
O2 C1 C2 116.2(8) . .
C3 C2 C7 120.2(7) . .
C3 C2 C1 119.1(7) . .
C7 C2 C1 120.5(7) . .
C2 C3 C4 120.8(8) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 118.4(8) . .
C5 C4 C8 122.5(8) . .
C3 C4 C8 119.1(8) . .
C6 C5 C4 121.1(8) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C5 C6 C7 120.6(8) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C6 C7 C2 118.7(8) . .
C6 C7 H7 120.7 . .
C2 C7 H7 120.7 . .
N1 C8 C11 118.8(8) . .
N1 C8 C4 118.4(8) . .
C11 C8 C4 122.7(8) . .
N1 C9 C10 123.0(9) . .
N1 C9 H9 118.5 . .
C10 C9 H9 118.5 . .
N2 C10 C9 119.5(8) . .
N2 C10 C12 118.8(7) . .
C9 C10 C12 121.5(8) . .
N2 C11 C8 124.1(9) . .
N2 C11 H11 118.0 . .
C8 C11 H11 118.0 . .
C17 C12 C13 118.8(8) . .
C17 C12 C10 120.2(8) . .
C13 C12 C10 121.0(8) . .
C14 C13 C12 120.5(8) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C13 C14 C15 120.5(9) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C14 C15 C16 120.0(8) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C17 120.3(7) . .
C15 C16 C18 120.2(7) . 1_556
C17 C16 C18 119.5(7) . 1_556
C16 C17 C12 119.7(8) . .
C16 C17 H17 120.1 . .
C12 C17 H17 120.1 . .
O4 C18 O3 124.9(7) . .
O4 C18 C16 117.9(7) . 1_554
O3 C18 C16 117.2(7) . 1_554
O5 C19 O6 125.8(8) . .
O5 C19 C20 118.2(7) . .
O6 C19 C20 115.9(7) . .
C21 C20 C25 120.8(8) . .
C21 C20 C19 117.9(7) . .
C25 C20 C19 121.3(7) . .
C20 C21 C22 121.0(8) . .
C20 C21 H21 119.5 . .
C22 C21 H21 119.5 . .
C21 C22 C23 118.2(8) . .
C21 C22 C26 120.4(7) . .
C23 C22 C26 121.5(7) . .
C24 C23 C22 120.3(8) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 121.3(8) . .
C23 C24 H24 119.3 . .
C25 C24 H24 119.3 . .
C20 C25 C24 118.3(8) . .
C20 C25 H25 120.8 . .
C24 C25 H25 120.8 . .
C27 C26 N4 120.0 . .
C27 C26 C22 122.4(4) . .
N4 C26 C22 117.4(4) . .
N3 C27 C26 120.0 . .
N3 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 N3 C28 120.0 . .
C29 C28 N3 120.0 . .
C29 C28 C31 122.8(4) . 1_554
N3 C28 C31 116.7(4) . 1_554
N4 C29 C28 120.0 . .
N4 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 N4 C26 120.0 . .
C31 C30 C35 121.0(8) . .
C31 C30 H30 119.5 . .
C35 C30 H30 119.5 . .
C32 C31 C30 119.7(8) . .
C32 C31 C28 121.0(17) . 1_556
C30 C31 C28 119.3(17) . 1_556
C31 C32 C33 119.8(8) . .
C31 C32 H71 120.1 . .
C33 C32 H71 120.1 . .
C34 C33 C32 119.8(7) . .
C34 C33 C36 119.1(7) . .
C32 C33 C36 121.0(7) . .
C35 C34 C33 120.6(8) . .
C35 C34 H34 119.7 . .
C33 C34 H34 119.7 . .
C34 C35 C30 119.0(8) . .
C34 C35 H35 120.5 . .
C30 C35 H35 120.5 . .
O8 C36 O7 125.2(7) . .
O8 C36 C33 116.8(7) . .
O7 C36 C33 118.0(7) . .
N5 C37 C38 126.7(9) . .
N5 C37 H37 116.6 . .
C38 C37 H37 116.6 . .
C37 C38 C39 117.3(8) . .
C37 C38 H38 121.3 . .
C39 C38 H38 121.3 . .
C40 C39 C38 117.2(7) . .
C40 C39 C42 121.9(8) . .
C38 C39 C42 120.8(7) . .
C41 C40 C39 120.1(8) . .
C41 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
N5 C41 C40 123.2(7) . .
N5 C41 H41 118.4 . .
C40 C41 H41 118.4 . .
C48 C42 C39 127.0(8) 1_666 .
C48 C42 H42 116.5 1_666 .
C39 C42 H42 116.5 . .
N6 C43 C44 125.3(9) . .
N6 C43 H43 117.3 . .
C44 C43 H43 117.3 . .
C43 C44 C45 118.4(9) . .
C43 C44 H44 120.8 . .
C45 C44 H44 120.8 . .
C46 C45 C44 117.2(7) . .
C46 C45 C48 119.8(8) . .
C44 C45 C48 122.9(8) . .
C45 C46 C47 119.9(8) . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
N6 C47 C46 122.2(8) . .
N6 C47 H47 118.9 . .
C46 C47 H47 118.9 . .
C42 C48 C45 126.7(8) 1_444 .
C42 C48 H48 116.6 1_444 .
C45 C48 H48 116.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N5 2.026(6) .
Zn1 O7 2.030(6) .
Zn1 O3 2.050(6) .
Zn1 O1 2.064(6) .
Zn1 O5 2.074(6) .
Zn1 Zn2 2.9775(11) .
Zn2 O4 2.022(6) .
Zn2 N6 2.033(6) .
Zn2 O8 2.034(6) .
Zn2 O2 2.045(6) .
Zn2 O6 2.057(6) .
N1 C8 1.332(12) .
N1 C9 1.335(11) .
N2 C11 1.330(12) .
N2 C10 1.344(12) .
N5 C37 1.319(10) .
N5 C41 1.353(11) .
N6 C43 1.315(11) .
N6 C47 1.339(11) .
O1 C1 1.249(11) .
O2 C1 1.263(10) .
O3 C18 1.269(10) .
O4 C18 1.263(10) .
O5 C19 1.249(10) .
O6 C19 1.249(10) .
O7 C36 1.266(10) .
O8 C36 1.255(10) .
C1 C2 1.514(11) .
C2 C3 1.390(11) .
C2 C7 1.402(12) .
C3 C4 1.403(12) .
C3 H3 0.9300 .
C4 C5 1.388(13) .
C4 C8 1.471(12) .
C5 C6 1.386(13) .
C5 H5 0.9300 .
C6 C7 1.396(13) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C11 1.387(13) .
C9 C10 1.387(12) .
C9 H9 0.9300 .
C10 C12 1.474(12) .
C11 H11 0.9300 .
C12 C17 1.401(11) .
C12 C13 1.402(13) .
C13 C14 1.378(13) .
C13 H13 0.9300 .
C14 C15 1.380(12) .
C14 H14 0.9300 .
C15 C16 1.382(12) .
C15 H15 0.9300 .
C16 C17 1.397(11) .
C16 C18 1.501(10) 1_556
C17 H17 0.9300 .
C18 C16 1.501(10) 1_554
C19 C20 1.522(11) .
C20 C21 1.373(12) .
C20 C25 1.396(12) .
C21 C22 1.404(12) .
C21 H21 0.9300 .
C22 C23 1.406(12) .
C22 C26 1.449(9) .
C23 C24 1.375(13) .
C23 H23 0.9300 .
C24 C25 1.398(12) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.3900 .
C26 N4 1.3900 .
C27 N3 1.3900 .
C27 H27 0.9300 .
N3 C28 1.3900 .
C28 C29 1.3900 .
C28 C31 1.453(9) 1_554
C29 N4 1.3900 .
C29 H29 0.9300 .
C30 C31 1.389(12) .
C30 C35 1.394(12) .
C30 H30 0.9300 .
C31 C32 1.388(11) .
C31 C28 1.45(2) 1_556
C32 C33 1.399(11) .
C32 H71 0.9300 .
C33 C34 1.393(11) .
C33 C36 1.504(11) .
C34 C35 1.388(12) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C37 C38 1.361(12) .
C37 H37 0.9300 .
C38 C39 1.411(12) .
C38 H38 0.9300 .
C39 C40 1.379(11) .
C39 C42 1.464(10) .
C40 C41 1.371(11) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 C48 1.311(12) 1_666
C42 H42 0.9300 .
C43 C44 1.364(12) .
C43 H43 0.9300 .
C44 C45 1.392(13) .
C44 H44 0.9300 .
C45 C46 1.383(11) .
C45 C48 1.464(10) .
C46 C47 1.386(12) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 C42 1.311(12) 1_444
C48 H48 0.9300 .
