#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:36:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180345 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/14/7201478.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_7201478
loop_
_publ_author_name
'Liu, Guang-Xiang'
'Zhu, Kun'
'Xu, Huan-Min'
'Nishihara, Sadafumi'
'Huang, Rong-Yi'
'Ren, Xiao-Ming'
_publ_section_title
;
 Construction of hybrid d10 metal--organic frameworks by flexible
 aromatic dicarboxylate and N-donor ligands :  syntheses,
 structures and physical properties
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2784
_journal_paper_doi               10.1039/b916280c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C42 H32 N4 O9 Zn2'
_chemical_formula_sum            'C42 H32 N4 O9 Zn2'
_chemical_formula_weight         867.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.9560(10)
_cell_angle_beta                 103.2140(10)
_cell_angle_gamma                97.7710(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7404(4)
_cell_length_b                   12.4073(6)
_cell_length_c                   16.2808(8)
_cell_measurement_reflns_used    4640
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.82
_cell_measurement_theta_min      2.25
_cell_volume                     1887.68(15)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17918
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  0.8563
_exptl_absorpt_correction_T_min  0.7230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         6650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0379
_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)+(0.0519P)²+0.5054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                5235
_reflns_number_total             6650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916280c.txt
_cod_data_source_block           K1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7201478
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.01115(4) 0.61703(3) 0.16906(2) 0.03158(12) Uani 1 1 d . . .
Zn2 Zn 0.92552(4) 0.61125(3) 0.59544(2) 0.02714(12) Uani 1 1 d . . .
N1 N 0.7516(3) 0.4999(2) 0.56526(16) 0.0292(6) Uani 1 1 d . . .
N2 N 0.5738(3) 0.3841(2) 0.48493(16) 0.0273(6) Uani 1 1 d . . .
N3 N 0.3276(3) -0.1438(2) 0.30610(17) 0.0346(7) Uani 1 1 d . . .
N4 N 0.1692(3) -0.2595(2) 0.21314(17) 0.0314(6) Uani 1 1 d . . .
O1 O 0.9853(3) 0.6506(2) 0.01304(15) 0.0422(6) Uani 1 1 d . . .
O2 O 0.8423(2) 0.6616(2) 0.09857(14) 0.0434(6) Uani 1 1 d . . .
O3 O 0.8430(3) 0.6446(2) -0.24473(15) 0.0452(6) Uani 1 1 d . . .
O4 O 0.9706(3) 0.7390(2) -0.31922(15) 0.0491(7) Uani 1 1 d . . .
O5 O 0.9973(2) 0.57104(19) 0.28225(14) 0.0332(5) Uani 1 1 d . . .
O6 O 0.9014(2) 0.45909(19) 0.36115(14) 0.0341(5) Uani 1 1 d . . .
O7 O 0.9742(2) 0.6769(2) 0.49718(14) 0.0382(6) Uani 1 1 d . . .
O8 O 0.7642(3) 0.7321(3) 0.47747(18) 0.0577(8) Uani 1 1 d . . .
O1W O 1.0818(4) 0.4867(3) 0.1317(2) 0.0606(9) Uani 1 1 d . . .
C1 C 0.8740(4) 0.6761(3) 0.0286(2) 0.0334(8) Uani 1 1 d . . .
C2 C 0.7705(3) 0.7262(3) -0.0358(2) 0.0347(8) Uani 1 1 d . . .
C3 C 0.6286(4) 0.7118(3) -0.0300(2) 0.0455(10) Uani 1 1 d . . .
H3 H 0.6024 0.6758 0.0136 0.055 Uiso 1 1 calc R . .
C4 C 0.5266(4) 0.7512(4) -0.0898(3) 0.0582(12) Uani 1 1 d . . .
H4 H 0.4318 0.7412 -0.0862 0.070 Uiso 1 1 calc R . .
C5 C 0.5642(4) 0.8048(4) -0.1538(3) 0.0528(11) Uani 1 1 d . . .
H5 H 0.4953 0.8303 -0.1940 0.063 Uiso 1 1 calc R . .
C6 C 0.7045(4) 0.8207(3) -0.1586(2) 0.0462(10) Uani 1 1 d . . .
H6 H 0.7291 0.8576 -0.2022 0.055 Uiso 1 1 calc R . .
C7 C 0.8110(4) 0.7831(3) -0.0999(2) 0.0319(8) Uani 1 1 d . . .
C8 C 0.9633(4) 0.8172(3) -0.1023(2) 0.0329(8) Uani 1 1 d . . .
C9 C 1.0504(4) 0.8854(3) -0.0331(2) 0.0394(9) Uani 1 1 d . . .
H9A H 1.0158 0.8996 0.0146 0.047 Uiso 1 1 calc R . .
C10 C 1.1867(4) 0.9324(3) -0.0337(2) 0.0486(10) Uani 1 1 d . . .
H10 H 1.2423 0.9790 0.0126 0.058 Uiso 1 1 calc R . .
C11 C 1.2399(4) 0.9100(3) -0.1029(3) 0.0482(10) Uani 1 1 d . . .
H11 H 1.3323 0.9407 -0.1033 0.058 Uiso 1 1 calc R . .
C12 C 1.1568(4) 0.8424(3) -0.1715(2) 0.0412(9) Uani 1 1 d . . .
H12 H 1.1941 0.8271 -0.2180 0.049 Uiso 1 1 calc R . .
C13 C 1.0180(4) 0.7965(3) -0.1729(2) 0.0345(8) Uani 1 1 d . . .
C14 C 0.9360(4) 0.7212(3) -0.2506(2) 0.0358(8) Uani 1 1 d . . .
C15 C 0.8938(3) 0.5319(3) 0.31011(19) 0.0271(7) Uani 1 1 d . . .
C16 C 0.7510(3) 0.5659(3) 0.27939(19) 0.0268(7) Uani 1 1 d . . .
C17 C 0.6354(4) 0.4824(3) 0.2488(2) 0.0373(8) Uani 1 1 d . . .
H17 H 0.6489 0.4101 0.2537 0.045 Uiso 1 1 calc R . .
C18 C 0.5018(4) 0.5045(3) 0.2115(2) 0.0454(10) Uani 1 1 d . . .
H18 H 0.4262 0.4478 0.1910 0.054 Uiso 1 1 calc R . .
C19 C 0.4816(4) 0.6111(4) 0.2050(2) 0.0463(10) Uani 1 1 d . . .
H19 H 0.3921 0.6269 0.1791 0.056 Uiso 1 1 calc R . .
C20 C 0.5933(4) 0.6948(3) 0.2365(2) 0.0415(9) Uani 1 1 d . . .
H20 H 0.5774 0.7667 0.2324 0.050 Uiso 1 1 calc R . .
C21 C 0.7295(3) 0.6750(3) 0.27421(19) 0.0296(7) Uani 1 1 d . . .
C22 C 0.8440(3) 0.7715(3) 0.3060(2) 0.0292(7) Uani 1 1 d . . .
C23 C 0.8735(4) 0.8464(3) 0.2493(2) 0.0399(9) Uani 1 1 d . . .
H23 H 0.8261 0.8324 0.1923 0.048 Uiso 1 1 calc R . .
C24 C 0.9710(4) 0.9401(3) 0.2764(3) 0.0482(10) Uani 1 1 d . . .
H24 H 0.9907 0.9877 0.2375 0.058 Uiso 1 1 calc R . .
C25 C 1.0394(4) 0.9638(3) 0.3605(3) 0.0463(10) Uani 1 1 d . . .
H25 H 1.1027 1.0286 0.3790 0.056 Uiso 1 1 calc R . .
C26 C 1.0135(4) 0.8908(3) 0.4173(2) 0.0407(9) Uani 1 1 d . . .
H26 H 1.0630 0.9053 0.4739 0.049 Uiso 1 1 calc R . .
C27 C 0.9148(3) 0.7959(3) 0.3915(2) 0.0295(7) Uani 1 1 d . . .
C28 C 0.8794(3) 0.7291(3) 0.4597(2) 0.0296(7) Uani 1 1 d . . .
C29 C 0.6908(3) 0.4552(3) 0.4870(2) 0.0313(8) Uani 1 1 d . . .
H29 H 0.7250 0.4711 0.4397 0.038 Uiso 1 1 calc R . .
C30 C 0.6666(3) 0.4556(3) 0.6148(2) 0.0304(7) Uani 1 1 d . . .
H30 H 0.6821 0.4722 0.6731 0.037 Uiso 1 1 calc R . .
C31 C 0.5576(3) 0.3844(3) 0.5661(2) 0.0310(8) Uani 1 1 d . . .
H31 H 0.4850 0.3432 0.5842 0.037 Uiso 1 1 calc R . .
C32 C 0.4852(3) 0.3135(3) 0.4105(2) 0.0336(8) Uani 1 1 d . . .
H32A H 0.4820 0.3522 0.3605 0.040 Uiso 1 1 calc R . .
H32B H 0.3885 0.2973 0.4175 0.040 Uiso 1 1 calc R . .
C33 C 0.5409(3) 0.2080(3) 0.3973(2) 0.0293(7) Uani 1 1 d . . .
C34 C 0.6774(3) 0.2073(3) 0.3857(2) 0.0368(8) Uani 1 1 d . . .
H34 H 0.7349 0.2732 0.3847 0.044 Uiso 1 1 calc R . .
C35 C 0.7295(4) 0.1101(3) 0.3755(2) 0.0418(9) Uani 1 1 d . . .
H35 H 0.8212 0.1109 0.3676 0.050 Uiso 1 1 calc R . .
C36 C 0.6454(4) 0.0124(3) 0.3771(2) 0.0435(9) Uani 1 1 d . . .
H36 H 0.6808 -0.0528 0.3711 0.052 Uiso 1 1 calc R . .
C37 C 0.5079(4) 0.0106(3) 0.3876(2) 0.0384(9) Uani 1 1 d . . .
C38 C 0.4567(3) 0.1092(3) 0.39746(19) 0.0315(8) Uani 1 1 d . . .
H38 H 0.3643 0.1084 0.4042 0.038 Uiso 1 1 calc R . .
C39 C 0.4156(4) -0.0959(3) 0.3907(2) 0.0479(10) Uani 1 1 d . . .
H39A H 0.4761 -0.1477 0.4145 0.057 Uiso 1 1 calc R . .
H39B H 0.3533 -0.0839 0.4280 0.057 Uiso 1 1 calc R . .
C40 C 0.2247(3) -0.2286(3) 0.2942(2) 0.0310(8) Uani 1 1 d . . .
H40 H 0.1952 -0.2622 0.3379 0.037 Uiso 1 1 calc R . .
C41 C 0.2410(4) -0.1874(3) 0.1712(2) 0.0396(9) Uani 1 1 d . . .
H41 H 0.2245 -0.1881 0.1126 0.048 Uiso 1 1 calc R . .
C42 C 0.3388(4) -0.1157(3) 0.2281(2) 0.0387(9) Uani 1 1 d . . .
H42 H 0.4015 -0.0585 0.2165 0.046 Uiso 1 1 calc R . .
H1WA H 1.054(6) 0.447(5) 0.089(4) 0.10(2) Uiso 1 1 d . . .
H1WB H 1.097(5) 0.437(4) 0.169(3) 0.080(16) Uiso 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
_geom_angle_publ_flag
O2 Zn1 O1W 119.81(13) . . ?
O2 Zn1 N4 113.06(11) . 1_665 ?
O1W Zn1 N4 111.40(14) . 1_665 ?
O2 Zn1 O5 117.32(9) . . ?
O1W Zn1 O5 95.81(12) . . ?
N4 Zn1 O5 95.88(10) 1_665 . ?
O4 Zn2 O7 101.43(10) 1_556 . ?
O4 Zn2 N1 128.06(11) 1_556 . ?
O7 Zn2 N1 113.61(10) . . ?
O4 Zn2 O6 98.30(11) 1_556 2_766 ?
O7 Zn2 O6 101.20(9) . 2_766 ?
N1 Zn2 O6 110.34(10) . 2_766 ?
C29 N1 C30 105.6(3) . . ?
C29 N1 Zn2 123.9(2) . . ?
C30 N1 Zn2 130.5(2) . . ?
C29 N2 C31 107.1(3) . . ?
C29 N2 C32 126.3(3) . . ?
C31 N2 C32 126.4(3) . . ?
C40 N3 C42 107.5(3) . . ?
C40 N3 C39 123.7(3) . . ?
C42 N3 C39 128.7(3) . . ?
C40 N4 C41 105.1(3) . . ?
C40 N4 Zn1 124.1(2) . 1_445 ?
C41 N4 Zn1 130.7(2) . 1_445 ?
C1 O2 Zn1 104.7(2) . . ?
C14 O4 Zn2 114.6(2) . 1_554 ?
C15 O5 Zn1 132.3(2) . . ?
C15 O6 Zn2 125.5(2) . 2_766 ?
C28 O7 Zn2 112.7(2) . . ?
Zn1 O1W H1WA 130(4) . . ?
Zn1 O1W H1WB 117(3) . . ?
H1WA O1W H1WB 99(5) . . ?
O1 C1 O2 121.9(3) . . ?
O1 C1 C2 121.1(3) . . ?
O2 C1 C2 117.0(3) . . ?
C3 C2 C7 120.3(3) . . ?
C3 C2 C1 116.7(3) . . ?
C7 C2 C1 122.9(3) . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 121.9(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C2 117.7(3) . . ?
C6 C7 C8 118.5(3) . . ?
C2 C7 C8 123.3(3) . . ?
C9 C8 C13 118.2(3) . . ?
C9 C8 C7 117.1(3) . . ?
C13 C8 C7 124.3(3) . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C8 119.5(3) . . ?
C12 C13 C14 117.3(3) . . ?
C8 C13 C14 123.2(3) . . ?
O3 C14 O4 123.4(3) . . ?
O3 C14 C13 120.4(3) . . ?
O4 C14 C13 116.2(3) . . ?
O5 C15 O6 122.9(3) . . ?
O5 C15 C16 120.1(3) . . ?
O6 C15 C16 116.9(3) . . ?
C17 C16 C21 119.2(3) . . ?
C17 C16 C15 116.8(3) . . ?
C21 C16 C15 123.9(3) . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 121.9(4) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 118.0(3) . . ?
C20 C21 C22 117.8(3) . . ?
C16 C21 C22 124.2(3) . . ?
C27 C22 C23 118.0(3) . . ?
C27 C22 C21 122.9(3) . . ?
C23 C22 C21 118.9(3) . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.4(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 121.2(4) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C22 119.7(3) . . ?
C26 C27 C28 117.2(3) . . ?
C22 C27 C28 122.8(3) . . ?
O8 C28 O7 124.5(3) . . ?
O8 C28 C27 118.3(3) . . ?
O7 C28 C27 117.1(3) . . ?
N1 C29 N2 111.1(3) . . ?
N1 C29 H29 124.5 . . ?
N2 C29 H29 124.5 . . ?
C31 C30 N1 109.4(3) . . ?
C31 C30 H30 125.3 . . ?
N1 C30 H30 125.3 . . ?
C30 C31 N2 106.7(3) . . ?
C30 C31 H31 126.6 . . ?
N2 C31 H31 126.6 . . ?
N2 C32 C33 112.3(3) . . ?
N2 C32 H32A 109.2 . . ?
C33 C32 H32A 109.2 . . ?
N2 C32 H32B 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C38 C33 C34 118.5(3) . . ?
C38 C33 C32 120.2(3) . . ?
C34 C33 C32 121.3(3) . . ?
C35 C34 C33 121.1(3) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C36 C35 C34 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C38 119.1(3) . . ?
C36 C37 C39 120.8(4) . . ?
C38 C37 C39 120.1(3) . . ?
C33 C38 C37 121.1(3) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
N3 C39 C37 112.8(3) . . ?
N3 C39 H39A 109.0 . . ?
C37 C39 H39A 109.0 . . ?
N3 C39 H39B 109.0 . . ?
C37 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
N4 C40 N3 111.8(3) . . ?
N4 C40 H40 124.1 . . ?
N3 C40 H40 124.1 . . ?
C42 C41 N4 109.5(3) . . ?
C42 C41 H41 125.3 . . ?
N4 C41 H41 125.3 . . ?
C41 C42 N3 106.1(3) . . ?
C41 C42 H42 126.9 . . ?
N3 C42 H42 126.9 . . ?
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 O2 1.949(2) . ?
Zn1 O1W 1.953(3) . ?
Zn1 N4 1.984(3) 1_665 ?
Zn1 O5 1.994(2) . ?
Zn2 O4 1.966(2) 1_556 ?
Zn2 O7 1.967(2) . ?
Zn2 N1 1.978(3) . ?
Zn2 O6 2.010(2) 2_766 ?
N1 C29 1.323(4) . ?
N1 C30 1.372(4) . ?
N2 C29 1.335(4) . ?
N2 C31 1.367(4) . ?
N2 C32 1.467(4) . ?
N3 C40 1.321(4) . ?
N3 C42 1.365(4) . ?
N3 C39 1.482(4) . ?
N4 C40 1.315(4) . ?
N4 C41 1.374(4) . ?
N4 Zn1 1.984(3) 1_445 ?
O1 C1 1.244(4) . ?
O2 C1 1.264(4) . ?
O3 C14 1.245(4) . ?
O4 C14 1.264(4) . ?
O4 Zn2 1.966(2) 1_554 ?
O5 C15 1.251(4) . ?
O6 C15 1.268(4) . ?
O6 Zn2 2.010(2) 2_766 ?
O7 C28 1.266(4) . ?
O8 C28 1.226(4) . ?
O1W H1WA 0.79(6) . ?
O1W H1WB 0.90(5) . ?
C1 C2 1.510(5) . ?
C2 C3 1.395(5) . ?
C2 C7 1.399(5) . ?
C3 C4 1.389(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.496(5) . ?
C8 C9 1.395(5) . ?
C8 C13 1.395(5) . ?
C9 C10 1.378(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.370(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.371(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.512(5) . ?
C15 C16 1.494(4) . ?
C16 C17 1.395(4) . ?
C16 C21 1.402(4) . ?
C17 C18 1.377(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.371(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.391(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.494(5) . ?
C22 C27 1.397(4) . ?
C22 C23 1.402(5) . ?
C23 C24 1.373(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.388(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.505(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.341(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.503(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C38 1.380(4) . ?
C33 C34 1.386(4) . ?
C34 C35 1.385(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.373(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.385(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.396(5) . ?
C37 C39 1.505(5) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40 0.9300 . ?
C41 C42 1.346(5) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O1 0.79(6) 1.92(6) 2.706(4) 172(6) 2_765
O1W H1WB O3 0.90(5) 1.70(5) 2.588(4) 170(4) 2_765
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
O4 Zn2 N1 C29 142.4(3) 1_556 . . . ?
O7 Zn2 N1 C29 14.3(3) . . . . ?
O6 Zn2 N1 C29 -98.5(3) 2_766 . . . ?
O4 Zn2 N1 C30 -35.0(3) 1_556 . . . ?
O7 Zn2 N1 C30 -163.1(3) . . . . ?
O6 Zn2 N1 C30 84.1(3) 2_766 . . . ?
O1W Zn1 O2 C1 -58.6(3) . . . . ?
N4 Zn1 O2 C1 75.9(2) 1_665 . . . ?
O5 Zn1 O2 C1 -173.9(2) . . . . ?
O2 Zn1 O5 C15 25.9(3) . . . . ?
O1W Zn1 O5 C15 -102.1(3) . . . . ?
N4 Zn1 O5 C15 145.7(3) 1_665 . . . ?
O4 Zn2 O7 C28 -77.6(2) 1_556 . . . ?
N1 Zn2 O7 C28 63.2(2) . . . . ?
O6 Zn2 O7 C28 -178.6(2) 2_766 . . . ?
Zn1 O2 C1 O1 8.0(4) . . . . ?
Zn1 O2 C1 C2 -172.0(2) . . . . ?
O1 C1 C2 C3 154.7(3) . . . . ?
O2 C1 C2 C3 -25.4(5) . . . . ?
O1 C1 C2 C7 -24.2(5) . . . . ?
O2 C1 C2 C7 155.8(3) . . . . ?
C7 C2 C3 C4 1.9(6) . . . . ?
C1 C2 C3 C4 -177.0(3) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C5 C6 C7 C2 1.0(5) . . . . ?
C5 C6 C7 C8 -171.5(3) . . . . ?
C3 C2 C7 C6 -2.2(5) . . . . ?
C1 C2 C7 C6 176.6(3) . . . . ?
C3 C2 C7 C8 170.0(3) . . . . ?
C1 C2 C7 C8 -11.2(5) . . . . ?
C6 C7 C8 C9 113.3(4) . . . . ?
C2 C7 C8 C9 -58.8(5) . . . . ?
C6 C7 C8 C13 -58.4(5) . . . . ?
C2 C7 C8 C13 129.4(4) . . . . ?
C13 C8 C9 C10 0.5(5) . . . . ?
C7 C8 C9 C10 -171.8(3) . . . . ?
C8 C9 C10 C11 -1.5(6) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C10 C11 C12 C13 0.7(6) . . . . ?
C11 C12 C13 C8 -1.7(5) . . . . ?
C11 C12 C13 C14 -178.8(3) . . . . ?
C9 C8 C13 C12 1.1(5) . . . . ?
C7 C8 C13 C12 172.7(3) . . . . ?
C9 C8 C13 C14 178.0(3) . . . . ?
C7 C8 C13 C14 -10.3(5) . . . . ?
Zn2 O4 C14 O3 -22.3(5) 1_554 . . . ?
Zn2 O4 C14 C13 155.6(2) 1_554 . . . ?
C12 C13 C14 O3 149.8(3) . . . . ?
C8 C13 C14 O3 -27.2(5) . . . . ?
C12 C13 C14 O4 -28.2(5) . . . . ?
C8 C13 C14 O4 154.8(3) . . . . ?
Zn1 O5 C15 O6 142.4(3) . . . . ?
Zn1 O5 C15 C16 -33.9(4) . . . . ?
Zn2 O6 C15 O5 -2.0(4) 2_766 . . . ?
Zn2 O6 C15 C16 174.4(2) 2_766 . . . ?
O5 C15 C16 C17 127.5(3) . . . . ?
O6 C15 C16 C17 -49.0(4) . . . . ?
O5 C15 C16 C21 -47.8(4) . . . . ?
O6 C15 C16 C21 135.7(3) . . . . ?
C21 C16 C17 C18 1.9(5) . . . . ?
C15 C16 C17 C18 -173.7(3) . . . . ?
C16 C17 C18 C19 -0.6(5) . . . . ?
C17 C18 C19 C20 -0.9(6) . . . . ?
C18 C19 C20 C21 1.2(6) . . . . ?
C19 C20 C21 C16 0.1(5) . . . . ?
C19 C20 C21 C22 179.7(3) . . . . ?
C17 C16 C21 C20 -1.6(4) . . . . ?
C15 C16 C21 C20 173.6(3) . . . . ?
C17 C16 C21 C22 178.9(3) . . . . ?
C15 C16 C21 C22 -5.9(5) . . . . ?
C20 C21 C22 C27 117.4(4) . . . . ?
C16 C21 C22 C27 -63.1(4) . . . . ?
C20 C21 C22 C23 -56.8(4) . . . . ?
C16 C21 C22 C23 122.7(3) . . . . ?
C27 C22 C23 C24 1.2(5) . . . . ?
C21 C22 C23 C24 175.7(3) . . . . ?
C22 C23 C24 C25 -1.7(5) . . . . ?
C23 C24 C25 C26 2.4(6) . . . . ?
C24 C25 C26 C27 -2.8(6) . . . . ?
C25 C26 C27 C22 2.4(5) . . . . ?
C25 C26 C27 C28 -172.0(3) . . . . ?
C23 C22 C27 C26 -1.5(5) . . . . ?
C21 C22 C27 C26 -175.8(3) . . . . ?
C23 C22 C27 C28 172.5(3) . . . . ?
C21 C22 C27 C28 -1.8(5) . . . . ?
Zn2 O7 C28 O8 -5.5(4) . . . . ?
Zn2 O7 C28 C27 171.5(2) . . . . ?
C26 C27 C28 O8 105.2(4) . . . . ?
C22 C27 C28 O8 -68.9(5) . . . . ?
C26 C27 C28 O7 -72.0(4) . . . . ?
C22 C27 C28 O7 113.9(4) . . . . ?
C30 N1 C29 N2 -1.0(4) . . . . ?
Zn2 N1 C29 N2 -179.0(2) . . . . ?
C31 N2 C29 N1 0.9(4) . . . . ?
C32 N2 C29 N1 -175.3(3) . . . . ?
C29 N1 C30 C31 0.7(4) . . . . ?
Zn2 N1 C30 C31 178.5(2) . . . . ?
N1 C30 C31 N2 -0.2(4) . . . . ?
C29 N2 C31 C30 -0.4(4) . . . . ?
C32 N2 C31 C30 175.7(3) . . . . ?
C29 N2 C32 C33 85.7(4) . . . . ?
C31 N2 C32 C33 -89.7(4) . . . . ?
N2 C32 C33 C38 120.6(3) . . . . ?
N2 C32 C33 C34 -58.8(4) . . . . ?
C38 C33 C34 C35 -0.8(5) . . . . ?
C32 C33 C34 C35 178.5(3) . . . . ?
C33 C34 C35 C36 -0.2(5) . . . . ?
C34 C35 C36 C37 0.9(6) . . . . ?
C35 C36 C37 C38 -0.7(5) . . . . ?
C35 C36 C37 C39 -179.1(3) . . . . ?
C34 C33 C38 C37 1.1(5) . . . . ?
C32 C33 C38 C37 -178.3(3) . . . . ?
C36 C37 C38 C33 -0.4(5) . . . . ?
C39 C37 C38 C33 178.1(3) . . . . ?
C40 N3 C39 C37 -170.4(3) . . . . ?
C42 N3 C39 C37 13.1(6) . . . . ?
C36 C37 C39 N3 -90.9(4) . . . . ?
C38 C37 C39 N3 90.7(4) . . . . ?
C41 N4 C40 N3 -1.2(4) . . . . ?
Zn1 N4 C40 N3 -179.5(2) 1_445 . . . ?
C42 N3 C40 N4 1.2(4) . . . . ?
C39 N3 C40 N4 -175.9(3) . . . . ?
C40 N4 C41 C42 0.6(4) . . . . ?
Zn1 N4 C41 C42 178.8(2) 1_445 . . . ?
N4 C41 C42 N3 0.1(4) . . . . ?
C40 N3 C42 C41 -0.8(4) . . . . ?
C39 N3 C42 C41 176.1(4) . . . . ?
