#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:34:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180343 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/12/7201264.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_7201264
loop_
_publ_author_name
'Zhou, Dong-Sheng'
'Wang, Fang-Kuo'
'Yang, Shi-Yao'
'Xie, Zhao-Xiong'
'Huang, Rong-Bin'
_publ_section_title
;
 Substituent effect on the assembly of coordination polymers containing
 isophthalic acid and its derivatives
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2548
_journal_paper_doi               10.1039/b907142c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         '2(C36 H28 N4 O10 Zn2), 0.5(C10 H10 N2)'
_chemical_formula_sum            'C77 H61 N9 O20 Zn4'
_chemical_formula_weight         1693.83
_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                107.263(3)
_cell_angle_beta                 95.397(3)
_cell_angle_gamma                99.704(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9814(3)
_cell_length_b                   11.9312(3)
_cell_length_c                   16.8666(6)
_cell_measurement_reflns_used    8787
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.0824
_cell_measurement_theta_min      2.2760
_cell_volume                     1868.44(11)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.31.8
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8
;
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'Gemini S Ultra CrysAlis CCD, Oxford'
_diffrn_measurement_method       'CrysAlis RED, Oxford Diffraction'
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17585
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  0.8550
_exptl_absorpt_correction_T_min  0.6146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       blok
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8638
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0274
_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)+(0.0346P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                6099
_reflns_number_total             8638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907142c.txt
_cod_data_source_block           y
_cod_original_cell_volume        1868.43(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201264
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 0.143914(19) 0.039200(18) 0.240743(13) 0.01921(6) Uani 1 1 d . . .
Zn2 Zn 0.493413(19) 0.266452(18) 0.260036(13) 0.01815(6) Uani 1 1 d . . .
O1 O 0.15823(13) 0.20741(12) 0.23926(9) 0.0299(3) Uani 1 1 d . . .
O2 O 0.34136(12) 0.35740(11) 0.27792(8) 0.0255(3) Uani 1 1 d . . .
O3 O -0.29964(12) 0.29892(12) 0.26755(8) 0.0266(3) Uani 1 1 d . . .
O4 O -0.32975(13) 0.48541(13) 0.29411(9) 0.0351(4) Uani 1 1 d . . .
O5 O 0.15223(13) 0.72498(11) 0.31333(10) 0.0348(4) Uani 1 1 d . . .
H5A H 0.0961 0.7577 0.2927 0.052 Uiso 1 1 calc R . .
O6 O 0.46402(12) 0.08464(11) 0.21799(8) 0.0233(3) Uani 1 1 d . . .
O7 O 0.30611(12) -0.03262(12) 0.25939(8) 0.0254(3) Uani 1 1 d . . .
O8 O 0.93640(12) -0.00232(12) 0.22462(8) 0.0248(3) Uani 1 1 d . . .
O9 O 0.97097(12) -0.17029(13) 0.24668(9) 0.0327(3) Uani 1 1 d . . .
O10 O 0.49344(12) -0.39246(11) 0.25017(9) 0.0267(3) Uani 1 1 d . . .
H10B H 0.5555 -0.4255 0.2643 0.040 Uiso 1 1 calc R . .
N1 N 0.14207(15) -0.03049(14) 0.10717(10) 0.0244(4) Uani 1 1 d . . .
N2 N 0.14348(16) 0.09138(15) 0.37609(10) 0.0276(4) Uani 1 1 d . . .
N3 N 0.47873(15) 0.26660(14) 0.13217(10) 0.0239(4) Uani 1 1 d . . .
N4 N 0.51559(16) 0.27276(15) 0.38939(10) 0.0266(4) Uani 1 1 d . . .
C1 C 0.12213(17) 0.40506(16) 0.27657(11) 0.0171(4) Uani 1 1 d . . .
C2 C -0.01851(17) 0.36710(16) 0.27428(11) 0.0174(4) Uani 1 1 d . . .
H2A H -0.0565 0.2848 0.2646 0.021 Uiso 1 1 calc R . .
C3 C -0.10275(17) 0.45011(16) 0.28619(11) 0.0186(4) Uani 1 1 d . . .
C4 C -0.04694(17) 0.57023(16) 0.30045(11) 0.0213(4) Uani 1 1 d . . .
H4A H -0.1047 0.6271 0.3099 0.026 Uiso 1 1 calc R . .
C5 C 0.09274(18) 0.60806(16) 0.30104(12) 0.0223(4) Uani 1 1 d . . .
C6 C 0.17744(18) 0.52474(16) 0.28987(12) 0.0214(4) Uani 1 1 d . . .
H6A H 0.2734 0.5501 0.2914 0.026 Uiso 1 1 calc R . .
C7 C 0.21372(18) 0.31577(16) 0.26386(11) 0.0182(4) Uani 1 1 d . . .
C8 C -0.25482(17) 0.40985(18) 0.28274(11) 0.0217(4) Uani 1 1 d . . .
C9 C 0.51756(17) -0.09033(15) 0.24055(11) 0.0161(4) Uani 1 1 d . . .
C10 C 0.65659(17) -0.05702(16) 0.23524(11) 0.0182(4) Uani 1 1 d . . .
H10A H 0.6922 0.0196 0.2308 0.022 Uiso 1 1 calc R . .
C11 C 0.74265(17) -0.13757(16) 0.23648(11) 0.0184(4) Uani 1 1 d . . .
C12 C 0.68924(17) -0.25068(16) 0.24065(11) 0.0195(4) Uani 1 1 d . . .
H12A H 0.7477 -0.3060 0.2399 0.023 Uiso 1 1 calc R . .
C13 C 0.55113(17) -0.28330(16) 0.24594(11) 0.0191(4) Uani 1 1 d . . .
C14 C 0.46596(17) -0.20190(16) 0.24706(11) 0.0184(4) Uani 1 1 d . . .
H14A H 0.3719 -0.2230 0.2523 0.022 Uiso 1 1 calc R . .
C15 C 0.42285(17) -0.00565(16) 0.23943(11) 0.0167(4) Uani 1 1 d . . .
C16 C 0.89481(18) -0.10200(17) 0.23580(12) 0.0214(4) Uani 1 1 d . . .
C17 C 0.0915(2) -0.14552(19) 0.06566(14) 0.0384(5) Uani 1 1 d . . .
H17A H 0.0611 -0.1971 0.0966 0.046 Uiso 1 1 calc R . .
C18 C 0.0811(3) -0.1940(2) -0.02056(15) 0.0516(7) Uani 1 1 d . . .
H18A H 0.0438 -0.2769 -0.0478 0.062 Uiso 1 1 calc R . .
C19 C 0.1250(2) -0.1211(2) -0.06604(15) 0.0474(6) Uani 1 1 d . . .
H19A H 0.1179 -0.1520 -0.1254 0.057 Uiso 1 1 calc R . .
C20 C 0.1792(2) -0.0028(2) -0.02411(14) 0.0399(6) Uani 1 1 d . . .
H20A H 0.2123 0.0499 -0.0538 0.048 Uiso 1 1 calc R . .
C21 C 0.18539(19) 0.0394(2) 0.06196(13) 0.0307(5) Uani 1 1 d . . .
H21A H 0.2222 0.1221 0.0904 0.037 Uiso 1 1 calc R . .
C22 C 0.0607(2) 0.1645(2) 0.40992(14) 0.0390(5) Uani 1 1 d . . .
H22A H 0.0095 0.1960 0.3744 0.047 Uiso 1 1 calc R . .
C23 C 0.0468(2) 0.1958(2) 0.49358(14) 0.0458(6) Uani 1 1 d . . .
H23A H -0.0127 0.2481 0.5149 0.055 Uiso 1 1 calc R . .
C24 C 0.1192(2) 0.1511(2) 0.54600(15) 0.0430(6) Uani 1 1 d . . .
H24A H 0.1099 0.1706 0.6038 0.052 Uiso 1 1 calc R . .
C25 C 0.2057(2) 0.0771(2) 0.51256(14) 0.0403(6) Uani 1 1 d . . .
H25A H 0.2589 0.0458 0.5473 0.048 Uiso 1 1 calc R . .
C26 C 0.2140(2) 0.04911(19) 0.42786(13) 0.0333(5) Uani 1 1 d . . .
H26A H 0.2730 -0.0030 0.4053 0.040 Uiso 1 1 calc R . .
C27 C 0.5390(2) 0.1912(2) 0.07821(13) 0.0363(5) Uani 1 1 d . . .
H27A H 0.5791 0.1350 0.0970 0.044 Uiso 1 1 calc R . .
C28 C 0.5457(3) 0.1909(2) -0.00254(14) 0.0474(6) Uani 1 1 d . . .
H28A H 0.5892 0.1358 -0.0388 0.057 Uiso 1 1 calc R . .
C29 C 0.4882(3) 0.2719(3) -0.02967(15) 0.0572(7) Uani 1 1 d . . .
H29A H 0.4915 0.2744 -0.0852 0.069 Uiso 1 1 calc R . .
C30 C 0.4259(3) 0.3494(2) 0.02442(16) 0.0581(7) Uani 1 1 d . . .
H30A H 0.3848 0.4058 0.0066 0.070 Uiso 1 1 calc R . .
C31 C 0.4232(2) 0.34483(19) 0.10491(13) 0.0361(5) Uani 1 1 d . . .
H31A H 0.3804 0.3993 0.1422 0.043 Uiso 1 1 calc R . .
C32 C 0.4482(2) 0.33284(19) 0.44679(13) 0.0338(5) Uani 1 1 d . . .
H32A H 0.3844 0.3754 0.4300 0.041 Uiso 1 1 calc R . .
C33 C 0.4674(2) 0.3358(2) 0.52989(14) 0.0435(6) Uani 1 1 d . . .
H33A H 0.4171 0.3789 0.5692 0.052 Uiso 1 1 calc R . .
C34 C 0.5606(2) 0.2752(2) 0.55424(14) 0.0427(6) Uani 1 1 d . . .
H34A H 0.5763 0.2758 0.6108 0.051 Uiso 1 1 calc R . .
C35 C 0.6306(2) 0.2137(2) 0.49531(14) 0.0430(6) Uani 1 1 d . . .
H35A H 0.6951 0.1707 0.5106 0.052 Uiso 1 1 calc R . .
C36 C 0.6067(2) 0.2148(2) 0.41404(14) 0.0366(5) Uani 1 1 d . . .
H36A H 0.6565 0.1728 0.3739 0.044 Uiso 1 1 calc R . .
N5 N 0.9695(19) 0.5450(10) 0.0707(6) 0.093(4) Uani 0.50 1 d PD . .
C37 C 0.8831(12) 0.4965(12) -0.0024(8) 0.077(4) Uani 0.50 1 d PD . .
H37A H 0.7870 0.4925 -0.0031 0.092 Uiso 0.50 1 calc PR . .
C38 C 0.932(2) 0.4539(16) -0.0742(12) 0.113(7) Uani 0.50 1 d PD . .
H38A H 0.8713 0.4196 -0.1259 0.135 Uiso 0.50 1 calc PR . .
C39 C 1.071(2) 0.4601(17) -0.0726(14) 0.151(12) Uani 0.50 1 d PD . .
H39A H 1.1040 0.4295 -0.1242 0.181 Uiso 0.50 1 calc PR . .
C40 C 1.1633(14) 0.5075(16) -0.0016(14) 0.096(6) Uani 0.50 1 d PD . .
H40A H 1.2593 0.5115 -0.0009 0.115 Uiso 0.50 1 calc PR . .
C41 C 1.108(2) 0.5485(15) 0.0680(15) 0.087(5) Uani 0.50 1 d PD . .
H41A H 1.1684 0.5827 0.1197 0.104 Uiso 0.50 1 calc PR . .
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
O1 Zn1 O7 123.82(5) . . ?
O1 Zn1 O8 95.89(5) . 1_455 ?
O7 Zn1 O8 140.22(5) . 1_455 ?
O1 Zn1 N1 92.97(6) . . ?
O7 Zn1 N1 89.38(6) . . ?
O8 Zn1 N1 90.88(5) 1_455 . ?
O1 Zn1 N2 92.73(6) . . ?
O7 Zn1 N2 87.61(6) . . ?
O8 Zn1 N2 88.34(6) 1_455 . ?
N1 Zn1 N2 174.30(6) . . ?
O2 Zn2 O3 139.29(5) . 1_655 ?
O2 Zn2 O6 124.28(5) . . ?
O3 Zn2 O6 96.40(5) 1_655 . ?
O2 Zn2 N3 90.11(6) . . ?
O3 Zn2 N3 88.65(6) 1_655 . ?
O6 Zn2 N3 89.24(6) . . ?
O2 Zn2 N4 90.29(6) . . ?
O3 Zn2 N4 89.45(6) 1_655 . ?
O6 Zn2 N4 92.56(6) . . ?
N3 Zn2 N4 177.51(6) . . ?
C7 O1 Zn1 152.55(13) . . ?
C7 O2 Zn2 127.93(12) . . ?
C8 O3 Zn2 109.33(11) . 1_455 ?
C5 O5 H5A 109.5 . . ?
C15 O6 Zn2 141.28(12) . . ?
C15 O7 Zn1 126.24(11) . . ?
C16 O8 Zn1 110.74(11) . 1_655 ?
C13 O10 H10B 109.5 . . ?
C17 N1 C21 116.96(18) . . ?
C17 N1 Zn1 120.61(14) . . ?
C21 N1 Zn1 122.37(13) . . ?
C26 N2 C22 116.79(18) . . ?
C26 N2 Zn1 124.12(13) . . ?
C22 N2 Zn1 118.94(14) . . ?
C31 N3 C27 117.54(18) . . ?
C31 N3 Zn2 123.47(14) . . ?
C27 N3 Zn2 118.73(13) . . ?
C32 N4 C36 118.08(18) . . ?
C32 N4 Zn2 124.70(14) . . ?
C36 N4 Zn2 117.19(14) . . ?
C6 C1 C2 120.27(16) . . ?
C6 C1 C7 119.84(15) . . ?
C2 C1 C7 119.89(16) . . ?
C3 C2 C1 119.66(16) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 120.01(16) . . ?
C2 C3 C8 120.06(16) . . ?
C4 C3 C8 119.92(16) . . ?
C3 C4 C5 120.51(16) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
O5 C5 C4 122.74(16) . . ?
O5 C5 C6 117.87(16) . . ?
C4 C5 C6 119.38(16) . . ?
C1 C6 C5 120.14(16) . . ?
C1 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
O1 C7 O2 125.43(17) . . ?
O1 C7 C1 117.84(16) . . ?
O2 C7 C1 116.72(16) . . ?
O4 C8 O3 123.59(16) . . ?
O4 C8 C3 119.59(17) . . ?
O3 C8 C3 116.82(16) . . ?
C14 C9 C10 120.28(16) . . ?
C14 C9 C15 119.35(15) . . ?
C10 C9 C15 120.37(16) . . ?
C11 C10 C9 119.22(16) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
C12 C11 C10 120.12(16) . . ?
C12 C11 C16 119.23(16) . . ?
C10 C11 C16 120.63(16) . . ?
C13 C12 C11 120.40(17) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
O10 C13 C12 122.93(16) . . ?
O10 C13 C14 117.52(15) . . ?
C12 C13 C14 119.55(16) . . ?
C9 C14 C13 120.37(16) . . ?
C9 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
O6 C15 O7 125.13(16) . . ?
O6 C15 C9 118.36(15) . . ?
O7 C15 C9 116.51(15) . . ?
O9 C16 O8 124.30(16) . . ?
O9 C16 C11 119.00(17) . . ?
O8 C16 C11 116.70(16) . . ?
N1 C17 C18 123.2(2) . . ?
N1 C17 H17A 118.4 . . ?
C18 C17 H17A 118.4 . . ?
C19 C18 C17 119.2(2) . . ?
C19 C18 H18A 120.4 . . ?
C17 C18 H18A 120.4 . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 H19A 120.8 . . ?
C18 C19 H19A 120.8 . . ?
C19 C20 C21 119.1(2) . . ?
C19 C20 H20A 120.4 . . ?
C21 C20 H20A 120.4 . . ?
N1 C21 C20 123.1(2) . . ?
N1 C21 H21A 118.4 . . ?
C20 C21 H21A 118.4 . . ?
N2 C22 C23 123.0(2) . . ?
N2 C22 H22A 118.5 . . ?
C23 C22 H22A 118.5 . . ?
C24 C23 C22 119.6(2) . . ?
C24 C23 H23A 120.2 . . ?
C22 C23 H23A 120.2 . . ?
C23 C24 C25 118.1(2) . . ?
C23 C24 H24A 120.9 . . ?
C25 C24 H24A 120.9 . . ?
C24 C25 C26 119.0(2) . . ?
C24 C25 H25A 120.5 . . ?
C26 C25 H25A 120.5 . . ?
N2 C26 C25 123.4(2) . . ?
N2 C26 H26A 118.3 . . ?
C25 C26 H26A 118.3 . . ?
N3 C27 C28 123.5(2) . . ?
N3 C27 H27A 118.3 . . ?
C28 C27 H27A 118.3 . . ?
C27 C28 C29 118.3(2) . . ?
C27 C28 H28A 120.8 . . ?
C29 C28 H28A 120.8 . . ?
C30 C29 C28 119.1(2) . . ?
C30 C29 H29A 120.5 . . ?
C28 C29 H29A 120.5 . . ?
C29 C30 C31 119.5(2) . . ?
C29 C30 H30A 120.3 . . ?
C31 C30 H30A 120.3 . . ?
N3 C31 C30 122.1(2) . . ?
N3 C31 H31A 118.9 . . ?
C30 C31 H31A 118.9 . . ?
N4 C32 C33 122.7(2) . . ?
N4 C32 H32A 118.7 . . ?
C33 C32 H32A 118.7 . . ?
C34 C33 C32 118.6(2) . . ?
C34 C33 H33A 120.7 . . ?
C32 C33 H33A 120.7 . . ?
C35 C34 C33 118.8(2) . . ?
C35 C34 H34A 120.6 . . ?
C33 C34 H34A 120.6 . . ?
C36 C35 C34 119.4(2) . . ?
C36 C35 H35A 120.3 . . ?
C34 C35 H35A 120.3 . . ?
N4 C36 C35 122.3(2) . . ?
N4 C36 H36A 118.8 . . ?
C35 C36 H36A 118.8 . . ?
C39 N5 C38 167(6) 2_765 2_765 ?
C39 N5 C37 64(4) 2_765 . ?
C38 N5 C37 122.0(14) 2_765 . ?
C39 N5 C41 172(4) 2_765 . ?
C37 N5 C41 117.4(17) . . ?
C39 N5 C40 48(3) 2_765 2_765 ?
C38 N5 C40 137.6(19) 2_765 2_765 ?
C41 N5 C40 133.3(13) . 2_765 ?
C38 C37 N5 120.0(17) . . ?
C38 C37 C38 96.1(13) . 2_765 ?
C38 C37 H37A 120.0 . . ?
N5 C37 H37A 120.0 . . ?
C38 C37 H37A 143.9 2_765 . ?
C37 C38 C39 119.7(18) . . ?
C37 C38 C37 83.9(13) . 2_765 ?
C37 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C37 C38 H38A 155.9 2_765 . ?
C40 C39 C38 123.2(19) . . ?
C40 C39 H39A 118.4 . . ?
C38 C39 H39A 118.4 . . ?
C41 C40 C39 114.1(19) . . ?
C41 C40 H40A 122.9 . . ?
C39 C40 H40A 122.9 . . ?
C40 C41 N5 125.5(19) . . ?
C40 C41 H41A 117.3 . . ?
N5 C41 H41A 117.3 . . ?
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 O1 1.9957(13) . ?
Zn1 O7 1.9965(12) . ?
Zn1 O8 2.0194(12) 1_455 ?
Zn1 N1 2.1546(16) . ?
Zn1 N2 2.1813(16) . ?
Zn2 O2 2.0047(12) . ?
Zn2 O3 2.0211(12) 1_655 ?
Zn2 O6 2.0317(12) . ?
Zn2 N3 2.1484(16) . ?
Zn2 N4 2.1497(16) . ?
O1 C7 1.244(2) . ?
O2 C7 1.259(2) . ?
O3 C8 1.263(2) . ?
O3 Zn2 2.0211(12) 1_455 ?
O4 C8 1.249(2) . ?
O5 C5 1.367(2) . ?
O5 H5A 0.8400 . ?
O6 C15 1.253(2) . ?
O7 C15 1.260(2) . ?
O8 C16 1.266(2) . ?
O8 Zn1 2.0194(12) 1_655 ?
O9 C16 1.244(2) . ?
O10 C13 1.358(2) . ?
O10 H10B 0.8400 . ?
N1 C17 1.326(3) . ?
N1 C21 1.334(3) . ?
N2 C26 1.333(2) . ?
N2 C22 1.344(3) . ?
N3 C31 1.331(3) . ?
N3 C27 1.341(3) . ?
N4 C32 1.333(2) . ?
N4 C36 1.338(3) . ?
C1 C6 1.384(2) . ?
C1 C2 1.394(2) . ?
C1 C7 1.499(2) . ?
C2 C3 1.387(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.387(2) . ?
C3 C8 1.503(2) . ?
C4 C5 1.389(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.393(3) . ?
C6 H6A 0.9500 . ?
C9 C14 1.384(2) . ?
C9 C10 1.397(2) . ?
C9 C15 1.498(2) . ?
C10 C11 1.396(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.390(3) . ?
C11 C16 1.509(2) . ?
C12 C13 1.387(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.392(2) . ?
C14 H14A 0.9500 . ?
C17 C18 1.383(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.366(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.366(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.375(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.370(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.377(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.381(3) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.369(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.369(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.368(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.377(3) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.386(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.374(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.374(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.373(3) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
N5 C39 0.41(3) 2_765 ?
N5 C38 0.97(3) 2_765 ?
N5 C37 1.344(9) . ?
N5 C41 1.378(9) . ?
N5 C40 1.58(3) 2_765 ?
C37 C38 1.340(9) . ?
C37 H37A 0.9500 . ?
C38 C39 1.374(10) . ?
C38 H38A 0.9500 . ?
C39 C40 1.347(9) . ?
C39 H39A 0.9500 . ?
C40 C41 1.343(9) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
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
O5 H5A O9 0.84 1.86 2.7041(18) 179.8 1_465
O10 H10B O4 0.84 1.82 2.6550(18) 171.8 1_645
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
O7 Zn1 O1 C7 -35.1(3) . . . . ?
O8 Zn1 O1 C7 142.5(3) 1_455 . . . ?
N1 Zn1 O1 C7 -126.3(3) . . . . ?
N2 Zn1 O1 C7 53.9(3) . . . . ?
O3 Zn2 O2 C7 175.14(13) 1_655 . . . ?
O6 Zn2 O2 C7 -2.08(17) . . . . ?
N3 Zn2 O2 C7 87.08(15) . . . . ?
N4 Zn2 O2 C7 -95.38(15) . . . . ?
O2 Zn2 O6 C15 -66.9(2) . . . . ?
O3 Zn2 O6 C15 114.97(18) 1_655 . . . ?
N3 Zn2 O6 C15 -156.47(19) . . . . ?
N4 Zn2 O6 C15 25.24(19) . . . . ?
O1 Zn1 O7 C15 -30.19(17) . . . . ?
O8 Zn1 O7 C15 153.60(13) 1_455 . . . ?
N1 Zn1 O7 C15 62.97(15) . . . . ?
N2 Zn1 O7 C15 -121.87(15) . . . . ?
O1 Zn1 N1 C17 -158.80(15) . . . . ?
O7 Zn1 N1 C17 77.37(15) . . . . ?
O8 Zn1 N1 C17 -62.85(15) 1_455 . . . ?
O1 Zn1 N1 C21 18.29(15) . . . . ?
O7 Zn1 N1 C21 -105.54(15) . . . . ?
O8 Zn1 N1 C21 114.24(15) 1_455 . . . ?
O1 Zn1 N2 C26 -137.50(16) . . . . ?
O7 Zn1 N2 C26 -13.75(16) . . . . ?
O8 Zn1 N2 C26 126.67(16) 1_455 . . . ?
O1 Zn1 N2 C22 47.10(16) . . . . ?
O7 Zn1 N2 C22 170.85(16) . . . . ?
O8 Zn1 N2 C22 -48.72(16) 1_455 . . . ?
O2 Zn2 N3 C31 21.36(16) . . . . ?
O3 Zn2 N3 C31 -117.94(16) 1_655 . . . ?
O6 Zn2 N3 C31 145.64(16) . . . . ?
O2 Zn2 N3 C27 -164.72(15) . . . . ?
O3 Zn2 N3 C27 55.98(15) 1_655 . . . ?
O6 Zn2 N3 C27 -40.44(15) . . . . ?
O2 Zn2 N4 C32 -5.67(16) . . . . ?
O3 Zn2 N4 C32 133.61(16) 1_655 . . . ?
O6 Zn2 N4 C32 -130.01(16) . . . . ?
O2 Zn2 N4 C36 176.32(15) . . . . ?
O3 Zn2 N4 C36 -44.39(15) 1_655 . . . ?
O6 Zn2 N4 C36 51.99(15) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
C7 C1 C2 C3 179.92(16) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C1 C2 C3 C8 179.22(16) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C8 C3 C4 C5 -177.87(17) . . . . ?
C3 C4 C5 O5 178.83(18) . . . . ?
C3 C4 C5 C6 -2.1(3) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C7 C1 C6 C5 179.47(17) . . . . ?
O5 C5 C6 C1 -179.53(17) . . . . ?
C4 C5 C6 C1 1.3(3) . . . . ?
Zn1 O1 C7 O2 42.1(4) . . . . ?
Zn1 O1 C7 C1 -139.1(2) . . . . ?
Zn2 O2 C7 O1 3.6(3) . . . . ?
Zn2 O2 C7 C1 -175.27(11) . . . . ?
C6 C1 C7 O1 -169.02(17) . . . . ?
C2 C1 C7 O1 10.5(3) . . . . ?
C6 C1 C7 O2 9.9(3) . . . . ?
C2 C1 C7 O2 -170.62(16) . . . . ?
Zn2 O3 C8 O4 2.5(2) 1_455 . . . ?
Zn2 O3 C8 C3 -177.00(12) 1_455 . . . ?
C2 C3 C8 O4 179.52(18) . . . . ?
C4 C3 C8 O4 -1.1(3) . . . . ?
C2 C3 C8 O3 -1.0(3) . . . . ?
C4 C3 C8 O3 178.35(17) . . . . ?
C14 C9 C10 C11 0.1(3) . . . . ?
C15 C9 C10 C11 179.95(16) . . . . ?
C9 C10 C11 C12 1.7(3) . . . . ?
C9 C10 C11 C16 -176.53(16) . . . . ?
C10 C11 C12 C13 -1.8(3) . . . . ?
C16 C11 C12 C13 176.51(16) . . . . ?
C11 C12 C13 O10 180.00(17) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C10 C9 C14 C13 -1.9(3) . . . . ?
C15 C9 C14 C13 178.25(16) . . . . ?
O10 C13 C14 C9 -178.17(16) . . . . ?
C12 C13 C14 C9 1.8(3) . . . . ?
Zn2 O6 C15 O7 57.2(3) . . . . ?
Zn2 O6 C15 C9 -123.79(17) . . . . ?
Zn1 O7 C15 O6 13.2(3) . . . . ?
Zn1 O7 C15 C9 -165.84(11) . . . . ?
C14 C9 C15 O6 -166.91(16) . . . . ?
C10 C9 C15 O6 13.2(2) . . . . ?
C14 C9 C15 O7 12.2(2) . . . . ?
C10 C9 C15 O7 -167.70(16) . . . . ?
Zn1 O8 C16 O9 -6.8(2) 1_655 . . . ?
Zn1 O8 C16 C11 172.61(12) 1_655 . . . ?
C12 C11 C16 O9 -6.5(3) . . . . ?
C10 C11 C16 O9 171.80(17) . . . . ?
C12 C11 C16 O8 174.07(17) . . . . ?
C10 C11 C16 O8 -7.6(3) . . . . ?
C21 N1 C17 C18 -0.7(3) . . . . ?
Zn1 N1 C17 C18 176.52(18) . . . . ?
N1 C17 C18 C19 0.3(4) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C17 N1 C21 C20 0.2(3) . . . . ?
Zn1 N1 C21 C20 -177.00(15) . . . . ?
C19 C20 C21 N1 0.8(3) . . . . ?
C26 N2 C22 C23 -0.1(3) . . . . ?
Zn1 N2 C22 C23 175.59(18) . . . . ?
N2 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
C23 C24 C25 C26 -1.3(4) . . . . ?
C22 N2 C26 C25 -0.2(3) . . . . ?
Zn1 N2 C26 C25 -175.68(16) . . . . ?
C24 C25 C26 N2 0.9(3) . . . . ?
C31 N3 C27 C28 -0.1(3) . . . . ?
Zn2 N3 C27 C28 -174.39(18) . . . . ?
N3 C27 C28 C29 0.1(4) . . . . ?
C27 C28 C29 C30 -0.3(4) . . . . ?
C28 C29 C30 C31 0.5(4) . . . . ?
C27 N3 C31 C30 0.3(3) . . . . ?
Zn2 N3 C31 C30 174.26(18) . . . . ?
C29 C30 C31 N3 -0.5(4) . . . . ?
C36 N4 C32 C33 -1.0(3) . . . . ?
Zn2 N4 C32 C33 -178.99(16) . . . . ?
N4 C32 C33 C34 0.6(3) . . . . ?
C32 C33 C34 C35 -0.3(3) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
C32 N4 C36 C35 1.1(3) . . . . ?
Zn2 N4 C36 C35 179.28(17) . . . . ?
C34 C35 C36 N4 -0.9(4) . . . . ?
C39 N5 C37 C38 -171(4) 2_765 . . . ?
C38 N5 C37 C38 -4(2) 2_765 . . . ?
C41 N5 C37 C38 0.0(3) . . . . ?
C40 N5 C37 C38 -173(4) 2_765 . . . ?
C39 N5 C37 C38 -167(6) 2_765 . . 2_765 ?
C41 N5 C37 C38 4(2) . . . 2_765 ?
C40 N5 C37 C38 -169(6) 2_765 . . 2_765 ?
N5 C37 C38 C39 0.0(3) . . . . ?
C38 C37 C38 C39 -1.6(8) 2_765 . . . ?
N5 C37 C38 C37 1.6(8) . . . 2_765 ?
C38 C37 C38 C37 0.0 2_765 . . 2_765 ?
C37 C38 C39 C40 0.1(7) . . . . ?
C37 C38 C39 C40 -2.7(14) 2_765 . . . ?
C38 C39 C40 C41 -0.1(9) . . . . ?
C39 C40 C41 N5 0.0(9) . . . . ?
C38 N5 C41 C40 145(19) 2_765 . . . ?
C37 N5 C41 C40 0.0(7) . . . . ?
C40 N5 C41 C40 2.8(17) 2_765 . . . ?
