#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/15/7201505.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_7201505
loop_
_publ_author_name
'Wang, Xiu-Li'
'Bi, Yan-Feng'
'Liu, Guo-Cheng'
'Lin, Hong-Yan'
'Hu, Tong-Liang'
'Bu, Xian-He'
_publ_section_title
;
 Zn(ii) coordination architectures with mixed ligands of
 dipyrido[3,2-d ∶ 2′,3′-f]quinoxaline/2,3-di-2-pyridylquinoxaline
 and benzenedicarboxylate: syntheses, crystal structures, and
 photoluminescence properties
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              349
_journal_paper_doi               10.1039/b706071h
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C44 H28 N8 O10 Zn2'
_chemical_formula_weight         959.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.350(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.881(5)
_cell_length_b                   14.216(4)
_cell_length_c                   30.413(8)
_cell_measurement_reflns_used    2768
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      1.81
_cell_volume                     7909(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       '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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            23942
_diffrn_reflns_theta_full        27.76
_diffrn_reflns_theta_max         27.76
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.287
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3904.0
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         9262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                5266
_reflns_number_total             9262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706071h.txt
_cod_data_source_block           zn3
_cod_original_cell_volume        7909(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C44 H28 N8 O10 Zn2 '
_cod_database_code               7201505
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.205809(19) 0.92089(3) -0.059431(12) 0.03584(11) Uani 1 1 d . . .
N1 N 0.14865(13) 0.88411(18) -0.01023(8) 0.0338(6) Uani 1 1 d . . .
O7 O 0.18197(12) 0.11184(17) -0.16995(8) 0.0570(7) Uani 1 1 d . . .
C11 C 0.1505(2) 1.2201(3) -0.04325(13) 0.0594(10) Uani 1 1 d . . .
H11A H 0.1581 1.2778 -0.0557 0.071 Uiso 1 1 calc R . .
Zn2 Zn 0.29050(2) 0.18857(3) -0.185413(12) 0.03804(11) Uani 1 1 d . . .
N2 N 0.16721(13) 1.05483(18) -0.04165(8) 0.0369(6) Uani 1 1 d . . .
O2 O 0.31544(11) 1.01351(16) -0.07605(7) 0.0537(6) Uani 1 1 d . . .
C26 C 0.41535(17) 0.1716(3) -0.28540(11) 0.0492(9) Uani 1 1 d . . .
O3 O 0.23843(13) 0.80905(16) -0.14305(8) 0.0571(7) Uani 1 1 d . . .
N3 N 0.02758(15) 1.0153(2) 0.09710(9) 0.0501(8) Uani 1 1 d . . .
C40 C 0.04788(19) 0.1241(3) -0.27726(12) 0.0567(10) Uani 1 1 d . . .
H40A H 0.0801 0.1241 -0.2960 0.068 Uiso 1 1 calc R . .
O5 O 0.15946(13) 0.9498(2) -0.12722(8) 0.0447(6) Uani 1 1 d . . .
N4 N 0.03901(15) 1.1946(2) 0.06033(9) 0.0511(8) Uani 1 1 d . . .
C42 C 0.02631(19) 0.1222(3) -0.20364(11) 0.0553(10) Uani 1 1 d . . .
H42A H 0.0437 0.1184 -0.1723 0.066 Uiso 1 1 calc R . .
O10 O 0.26845(14) 0.30601(16) -0.09856(8) 0.0598(7) Uani 1 1 d . . .
N5 N 0.35538(14) 0.2281(2) -0.22914(9) 0.0431(7) Uani 1 1 d . . .
C36 C 0.37846(16) 0.1568(2) -0.25162(10) 0.0389(8) Uani 1 1 d . . .
O8 O 0.34267(14) 0.1646(2) -0.12004(9) 0.0491(7) Uani 1 1 d . . .
N6 N 0.32717(13) 0.05379(18) -0.20583(8) 0.0374(6) Uani 1 1 d . . .
C6 C 0.00270(19) 1.0927(3) 0.11237(12) 0.0576(10) Uani 1 1 d . . .
H6A H -0.0195 1.0878 0.1364 0.069 Uiso 1 1 calc R . .
N7 N 0.47544(18) 0.1079(3) -0.33928(11) 0.0803(12) Uani 1 1 d . . .
O9 O 0.27723(13) 0.32623(15) -0.16981(7) 0.0520(6) Uani 1 1 d . . .
C33 C 0.33074(19) -0.1123(2) -0.21342(13) 0.0548(10) Uani 1 1 d . . .
H33A H 0.3190 -0.1712 -0.2040 0.066 Uiso 1 1 calc R . .
N8 N 0.44174(18) -0.0762(3) -0.31639(11) 0.0781(11) Uani 1 1 d . . .
O6 O 0.19312(12) 0.17478(16) -0.23362(9) 0.0569(7) Uani 1 1 d . . .
C31 C 0.38427(17) -0.0154(3) -0.26030(11) 0.0432(8) Uani 1 1 d . . .
O4 O 0.20632(12) 0.78358(15) -0.07869(7) 0.0473(6) Uani 1 1 d . . .
C9 C 0.10229(16) 1.1287(2) 0.00828(10) 0.0368(8) Uani 1 1 d . . .
O1 O 0.30914(11) 0.92305(15) -0.01931(7) 0.0449(6) Uani 1 1 d . . .
C7 C 0.0085(2) 1.1804(3) 0.09401(13) 0.0602(11) Uani 1 1 d . . .
H7A H -0.0102 1.2320 0.1062 0.072 Uiso 1 1 calc R . .
C5 C 0.05933(16) 1.0284(2) 0.06248(10) 0.0374(8) Uani 1 1 d . . .
C14 C 0.12093(15) 0.9573(2) 0.00867(10) 0.0320(7) Uani 1 1 d . . .
C20 C 0.26243(16) 0.6179(2) -0.15418(10) 0.0381(8) Uani 1 1 d . . .
H20A H 0.2748 0.6594 -0.1747 0.046 Uiso 1 1 calc R . .
C8 C 0.06573(16) 1.1169(2) 0.04441(11) 0.0397(8) Uani 1 1 d . . .
C35 C 0.36301(16) 0.0617(2) -0.23880(10) 0.0360(8) Uani 1 1 d . . .
C15 C 0.23461(15) 0.6526(2) -0.11894(10) 0.0339(7) Uani 1 1 d . . .
C21 C 0.22601(16) 0.7560(2) -0.11345(11) 0.0380(8) Uani 1 1 d . . .
C44 C 0.15485(19) 0.1369(2) -0.21003(13) 0.0460(9) Uani 1 1 d . . .
C34 C 0.31212(18) -0.0319(2) -0.19335(11) 0.0467(9) Uani 1 1 d . . .
H34A H 0.2881 -0.0381 -0.1702 0.056 Uiso 1 1 calc R . .
C18 C 0.25427(16) 0.4592(2) -0.12864(10) 0.0354(7) Uani 1 1 d . . .
C19 C 0.27171(17) 0.5224(2) -0.15886(10) 0.0409(8) Uani 1 1 d . . .
H19A H 0.2899 0.5003 -0.1827 0.049 Uiso 1 1 calc R . .
C39 C 0.46207(16) 0.9305(2) 0.01587(10) 0.0393(8) Uani 1 1 d . . .
H39A H 0.4368 0.8837 0.0270 0.047 Uiso 1 1 calc R . .
C38 C 0.46358(16) 1.0594(2) -0.03368(10) 0.0383(8) Uani 1 1 d . . .
H38A H 0.4393 1.1003 -0.0563 0.046 Uiso 1 1 calc R . .
C12 C 0.17668(19) 1.1390(2) -0.05818(12) 0.0493(9) Uani 1 1 d . . .
H12A H 0.2020 1.1433 -0.0807 0.059 Uiso 1 1 calc R . .
C1 C 0.14289(17) 0.7987(2) 0.00623(11) 0.0413(8) Uani 1 1 d . . .
H1A H 0.1617 0.7479 -0.0065 0.050 Uiso 1 1 calc R . .
C16 C 0.21586(17) 0.5887(2) -0.08907(10) 0.0412(8) Uani 1 1 d . . .
H16A H 0.1961 0.6103 -0.0658 0.049 Uiso 1 1 calc R . .
C13 C 0.13037(15) 1.0500(2) -0.00880(10) 0.0317(7) Uani 1 1 d . . .
C23 C 0.36940(19) 0.3157(3) -0.23991(12) 0.0553(10) Uani 1 1 d . . .
H23A H 0.3539 0.3652 -0.2246 0.066 Uiso 1 1 calc R . .
C22 C 0.26692(17) 0.3556(2) -0.13250(12) 0.0418(8) Uani 1 1 d . . .
C41 C 0.07504(18) 0.1260(2) -0.23074(11) 0.0429(8) Uani 1 1 d . . .
C37 C 0.42475(16) 0.9894(2) -0.01841(10) 0.0307(7) Uani 1 1 d . . .
C43 C 0.34487(16) 0.9755(2) -0.03956(11) 0.0348(7) Uani 1 1 d . . .
C4 C 0.08725(16) 0.9459(2) 0.04402(10) 0.0357(8) Uani 1 1 d . . .
C28 C 0.4950(3) 0.0322(5) -0.35809(15) 0.0974(19) Uani 1 1 d . . .
H28A H 0.5221 0.0398 -0.3796 0.117 Uiso 1 1 calc R . .
C29 C 0.4778(3) -0.0575(5) -0.34780(16) 0.0983(19) Uani 1 1 d . . .
H29A H 0.4919 -0.1074 -0.3635 0.118 Uiso 1 1 calc R . .
C24 C 0.4059(2) 0.3361(3) -0.27271(14) 0.0714(13) Uani 1 1 d . . .
H24A H 0.4150 0.3982 -0.2791 0.086 Uiso 1 1 calc R . .
C32 C 0.36649(19) -0.1051(3) -0.24721(13) 0.0559(10) Uani 1 1 d . . .
H32A H 0.3788 -0.1587 -0.2612 0.067 Uiso 1 1 calc R . .
C30 C 0.42221(18) -0.0001(3) -0.29592(11) 0.0533(10) Uani 1 1 d . . .
C10 C 0.1132(2) 1.2158(2) -0.01006(12) 0.0549(10) Uani 1 1 d . . .
H10A H 0.0953 1.2704 0.0002 0.066 Uiso 1 1 calc R . .
C25 C 0.4284(2) 0.2648(3) -0.29567(13) 0.0651(12) Uani 1 1 d . . .
H25A H 0.4524 0.2779 -0.3182 0.078 Uiso 1 1 calc R . .
C17 C 0.22642(17) 0.4935(2) -0.09373(10) 0.0411(8) Uani 1 1 d . . .
H17A H 0.2146 0.4517 -0.0731 0.049 Uiso 1 1 calc R . .
C2 C 0.11042(18) 0.7820(2) 0.04120(11) 0.0454(9) Uani 1 1 d . . .
H2A H 0.1077 0.7210 0.0517 0.054 Uiso 1 1 calc R . .
C27 C 0.43789(18) 0.0912(3) -0.30761(11) 0.0543(10) Uani 1 1 d . . .
C3 C 0.08220(17) 0.8549(2) 0.06040(10) 0.0426(8) Uani 1 1 d . . .
H3A H 0.0599 0.8443 0.0840 0.051 Uiso 1 1 calc R . .
H8B H 0.3204(19) 0.207(3) -0.1077(12) 0.065(14) Uiso 1 1 d . . .
H5B H 0.190(2) 0.904(3) -0.1367(14) 0.110(17) Uiso 1 1 d . . .
H5A H 0.1648(17) 0.997(2) -0.1382(10) 0.039(12) Uiso 1 1 d . . .
H8A H 0.335(2) 0.112(3) -0.1102(13) 0.084(17) 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
O1 Zn1 O4 96.60(9) . . ?
O1 Zn1 O5 134.56(10) . . ?
O4 Zn1 O5 86.26(10) . . ?
O1 Zn1 N1 99.29(9) . . ?
O4 Zn1 N1 90.36(9) . . ?
O5 Zn1 N1 126.10(10) . . ?
O1 Zn1 N2 99.80(9) . . ?
O4 Zn1 N2 160.74(9) . . ?
O5 Zn1 N2 89.36(11) . . ?
N1 Zn1 N2 77.14(9) . . ?
C1 N1 C14 117.8(3) . . ?
C1 N1 Zn1 126.6(2) . . ?
C14 N1 Zn1 115.4(2) . . ?
C44 O7 Zn2 81.2(2) . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
O8 Zn2 O9 89.49(11) . . ?
O8 Zn2 O6 144.90(11) . . ?
O9 Zn2 O6 96.74(9) . . ?
O8 Zn2 N5 116.83(11) . . ?
O9 Zn2 N5 90.87(10) . . ?
O6 Zn2 N5 97.64(10) . . ?
O8 Zn2 N6 91.15(11) . . ?
O9 Zn2 N6 166.90(10) . . ?
O6 Zn2 N6 90.23(9) . . ?
N5 Zn2 N6 77.17(10) . . ?
O8 Zn2 O7 87.89(10) . . ?
O9 Zn2 O7 102.93(9) . . ?
O6 Zn2 O7 57.04(9) . . ?
N5 Zn2 O7 152.02(9) . . ?
N6 Zn2 O7 90.17(9) . . ?
O8 Zn2 C44 116.31(12) . . ?
O9 Zn2 C44 99.75(10) . . ?
O6 Zn2 C44 28.60(10) . . ?
N5 Zn2 C44 125.75(11) . . ?
N6 Zn2 C44 91.69(10) . . ?
O7 Zn2 C44 28.51(9) . . ?
C12 N2 C13 117.8(3) . . ?
C12 N2 Zn1 128.0(2) . . ?
C13 N2 Zn1 114.1(2) . . ?
C36 C26 C25 117.2(4) . . ?
C36 C26 C27 119.0(3) . . ?
C25 C26 C27 123.9(4) . . ?
C6 N3 C5 115.1(3) . . ?
C42 C40 C41 120.9(3) 2_554 . ?
C42 C40 H40A 119.6 2_554 . ?
C41 C40 H40A 119.6 . . ?
Zn1 O5 H5B 92(2) . . ?
Zn1 O5 H5A 123(2) . . ?
H5B O5 H5A 107(3) . . ?
C7 N4 C8 115.4(3) . . ?
C40 C42 C41 120.4(3) 2_554 . ?
C40 C42 H42A 119.8 2_554 . ?
C41 C42 H42A 119.8 . . ?
C23 N5 C36 117.9(3) . . ?
C23 N5 Zn2 126.2(3) . . ?
C36 N5 Zn2 115.6(2) . . ?
N5 C36 C26 122.8(3) . . ?
N5 C36 C35 116.7(3) . . ?
C26 C36 C35 120.5(3) . . ?
Zn2 O8 H8B 98(2) . . ?
Zn2 O8 H8A 115(3) . . ?
H8B O8 H8A 108(4) . . ?
C34 N6 C35 118.2(3) . . ?
C34 N6 Zn2 128.3(2) . . ?
C35 N6 Zn2 113.1(2) . . ?
N3 C6 C7 122.5(3) . . ?
N3 C6 H6A 118.7 . . ?
C7 C6 H6A 118.7 . . ?
C28 N7 C27 114.8(5) . . ?
C22 O9 Zn2 125.3(2) . . ?
C32 C33 C34 119.8(3) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
C29 N8 C30 114.8(4) . . ?
C44 O6 Zn2 99.9(2) . . ?
C35 C31 C32 117.9(3) . . ?
C35 C31 C30 119.1(3) . . ?
C32 C31 C30 123.0(3) . . ?
C21 O4 Zn1 124.0(2) . . ?
C13 C9 C10 117.2(3) . . ?
C13 C9 C8 119.2(3) . . ?
C10 C9 C8 123.6(3) . . ?
C43 O1 Zn1 105.42(19) . . ?
N4 C7 C6 123.4(3) . . ?
N4 C7 H7A 118.3 . . ?
C6 C7 H7A 118.3 . . ?
N3 C5 C8 122.2(3) . . ?
N3 C5 C4 117.6(3) . . ?
C8 C5 C4 120.1(3) . . ?
N1 C14 C4 122.6(3) . . ?
N1 C14 C13 116.6(3) . . ?
C4 C14 C13 120.8(3) . . ?
C19 C20 C15 120.5(3) . . ?
C19 C20 H20A 119.7 . . ?
C15 C20 H20A 119.7 . . ?
N4 C8 C5 121.4(3) . . ?
N4 C8 C9 117.9(3) . . ?
C5 C8 C9 120.7(3) . . ?
N6 C35 C31 122.9(3) . . ?
N6 C35 C36 116.6(3) . . ?
C31 C35 C36 120.5(3) . . ?
C16 C15 C20 118.4(3) . . ?
C16 C15 C21 121.1(3) . . ?
C20 C15 C21 120.4(3) . . ?
O3 C21 O4 124.4(3) . . ?
O3 C21 C15 118.1(3) . . ?
O4 C21 C15 117.4(3) . . ?
O7 C44 O6 121.5(3) . . ?
O7 C44 C41 120.6(3) . . ?
O6 C44 C41 117.8(3) . . ?
O7 C44 Zn2 70.28(19) . . ?
O6 C44 Zn2 51.47(17) . . ?
C41 C44 Zn2 167.3(3) . . ?
N6 C34 C33 122.5(3) . . ?
N6 C34 H34A 118.8 . . ?
C33 C34 H34A 118.8 . . ?
C19 C18 C17 118.6(3) . . ?
C19 C18 C22 121.1(3) . . ?
C17 C18 C22 120.2(3) . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
C38 C39 C37 120.7(3) 5_675 . ?
C38 C39 H39A 119.6 5_675 . ?
C37 C39 H39A 119.6 . . ?
C39 C38 C37 121.0(3) 5_675 . ?
C39 C38 H38A 119.5 5_675 . ?
C37 C38 H38A 119.5 . . ?
N2 C12 C11 122.5(3) . . ?
N2 C12 H12A 118.7 . . ?
C11 C12 H12A 118.7 . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
N2 C13 C9 123.2(3) . . ?
N2 C13 C14 116.7(3) . . ?
C9 C13 C14 120.1(3) . . ?
N5 C23 C24 122.8(4) . . ?
N5 C23 H23A 118.6 . . ?
C24 C23 H23A 118.6 . . ?
O10 C22 O9 125.3(3) . . ?
O10 C22 C18 117.6(3) . . ?
O9 C22 C18 117.1(3) . . ?
C42 C41 C40 118.6(3) . . ?
C42 C41 C44 120.4(3) . . ?
C40 C41 C44 121.0(3) . . ?
C38 C37 C39 118.3(3) . . ?
C38 C37 C43 120.8(3) . . ?
C39 C37 C43 120.9(3) . . ?
O2 C43 O1 121.4(3) . . ?
O2 C43 C37 120.6(3) . . ?
O1 C43 C37 118.1(3) . . ?
C14 C4 C3 118.0(3) . . ?
C14 C4 C5 118.9(3) . . ?
C3 C4 C5 123.1(3) . . ?
N7 C28 C29 123.6(5) . . ?
N7 C28 H28A 118.2 . . ?
C29 C28 H28A 118.2 . . ?
N8 C29 C28 122.9(5) . . ?
N8 C29 H29A 118.6 . . ?
C28 C29 H29A 118.6 . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C33 C32 C31 118.7(3) . . ?
C33 C32 H32A 120.7 . . ?
C31 C32 H32A 120.7 . . ?
N8 C30 C27 122.0(4) . . ?
N8 C30 C31 117.8(4) . . ?
C27 C30 C31 120.2(3) . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C16 C17 C18 121.1(3) . . ?
C16 C17 H17A 119.5 . . ?
C18 C17 H17A 119.5 . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
N7 C27 C30 121.8(4) . . ?
N7 C27 C26 117.5(4) . . ?
C30 C27 C26 120.7(3) . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
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 2.029(2) . ?
Zn1 O4 2.039(2) . ?
Zn1 O5 2.071(3) . ?
Zn1 N1 2.116(2) . ?
Zn1 N2 2.155(3) . ?
N1 C1 1.328(4) . ?
N1 C14 1.355(4) . ?
O7 C44 1.251(4) . ?
O7 Zn2 2.467(2) . ?
C11 C10 1.367(4) . ?
C11 C12 1.376(4) . ?
C11 H11A 0.9300 . ?
Zn2 O8 2.017(3) . ?
Zn2 O9 2.044(2) . ?
Zn2 O6 2.057(2) . ?
Zn2 N5 2.096(3) . ?
Zn2 N6 2.179(3) . ?
Zn2 C44 2.590(4) . ?
N2 C12 1.327(4) . ?
N2 C13 1.353(3) . ?
O2 C43 1.236(3) . ?
C26 C36 1.393(4) . ?
C26 C25 1.396(5) . ?
C26 C27 1.444(5) . ?
O3 C21 1.240(4) . ?
N3 C6 1.324(4) . ?
N3 C5 1.347(4) . ?
C40 C42 1.377(4) 2_554 ?
C40 C41 1.381(4) . ?
C40 H40A 0.9300 . ?
O5 H5B 0.96(5) . ?
O5 H5A 0.76(3) . ?
N4 C7 1.310(4) . ?
N4 C8 1.353(4) . ?
C42 C40 1.377(4) 2_554 ?
C42 C41 1.380(4) . ?
C42 H42A 0.9300 . ?
O10 C22 1.245(4) . ?
N5 C23 1.330(4) . ?
N5 C36 1.353(4) . ?
C36 C35 1.457(4) . ?
O8 H8B 0.87(4) . ?
O8 H8A 0.83(4) . ?
N6 C34 1.328(4) . ?
N6 C35 1.346(4) . ?
C6 C7 1.382(5) . ?
C6 H6A 0.9300 . ?
N7 C28 1.315(6) . ?
N7 C27 1.351(4) . ?
O9 C22 1.269(4) . ?
C33 C32 1.366(5) . ?
C33 C34 1.382(4) . ?
C33 H33A 0.9300 . ?
N8 C29 1.330(5) . ?
N8 C30 1.345(4) . ?
O6 C44 1.259(4) . ?
C31 C35 1.386(4) . ?
C31 C32 1.401(5) . ?
C31 C30 1.455(4) . ?
O4 C21 1.266(3) . ?
C9 C13 1.392(4) . ?
C9 C10 1.395(4) . ?
C9 C8 1.445(4) . ?
O1 C43 1.263(3) . ?
C7 H7A 0.9300 . ?
C5 C8 1.390(4) . ?
C5 C4 1.455(4) . ?
C14 C4 1.388(4) . ?
C14 C13 1.449(4) . ?
C20 C19 1.381(4) . ?
C20 C15 1.395(4) . ?
C20 H20A 0.9300 . ?
C15 C16 1.391(4) . ?
C15 C21 1.494(4) . ?
C44 C41 1.490(4) . ?
C34 H34A 0.9300 . ?
C18 C19 1.382(4) . ?
C18 C17 1.385(4) . ?
C18 C22 1.500(4) . ?
C19 H19A 0.9300 . ?
C39 C38 1.381(4) 5_675 ?
C39 C37 1.385(4) . ?
C39 H39A 0.9300 . ?
C38 C39 1.381(4) 5_675 ?
C38 C37 1.383(4) . ?
C38 H38A 0.9300 . ?
C12 H12A 0.9300 . ?
C1 C2 1.373(4) . ?
C1 H1A 0.9300 . ?
C16 C17 1.381(4) . ?
C16 H16A 0.9300 . ?
C23 C24 1.376(5) . ?
C23 H23A 0.9300 . ?
C37 C43 1.499(4) . ?
C4 C3 1.398(4) . ?
C28 C29 1.370(7) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C24 C25 1.358(5) . ?
C24 H24A 0.9300 . ?
C32 H32A 0.9300 . ?
C30 C27 1.398(5) . ?
C10 H10A 0.9300 . ?
C25 H25A 0.9300 . ?
C17 H17A 0.9300 . ?
C2 C3 1.361(4) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
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
O1 Zn1 N1 C1 -78.9(2) . . . . ?
O4 Zn1 N1 C1 17.9(2) . . . . ?
O5 Zn1 N1 C1 103.5(3) . . . . ?
N2 Zn1 N1 C1 -176.9(3) . . . . ?
O1 Zn1 N1 C14 95.1(2) . . . . ?
O4 Zn1 N1 C14 -168.2(2) . . . . ?
O5 Zn1 N1 C14 -82.5(2) . . . . ?
N2 Zn1 N1 C14 -2.93(19) . . . . ?
C44 O7 Zn2 O8 175.6(2) . . . . ?
C44 O7 Zn2 O9 86.7(2) . . . . ?
C44 O7 Zn2 O6 -3.04(19) . . . . ?
C44 O7 Zn2 N5 -31.1(3) . . . . ?
C44 O7 Zn2 N6 -93.2(2) . . . . ?
O1 Zn1 N2 C12 83.3(3) . . . . ?
O4 Zn1 N2 C12 -128.7(3) . . . . ?
O5 Zn1 N2 C12 -51.9(3) . . . . ?
N1 Zn1 N2 C12 -179.3(3) . . . . ?
O1 Zn1 N2 C13 -95.2(2) . . . . ?
O4 Zn1 N2 C13 52.9(4) . . . . ?
O5 Zn1 N2 C13 129.6(2) . . . . ?
N1 Zn1 N2 C13 2.23(19) . . . . ?
O8 Zn2 N5 C23 -94.5(3) . . . . ?
O9 Zn2 N5 C23 -4.6(3) . . . . ?
O6 Zn2 N5 C23 92.3(3) . . . . ?
N6 Zn2 N5 C23 -179.2(3) . . . . ?
O7 Zn2 N5 C23 115.8(3) . . . . ?
C44 Zn2 N5 C23 98.1(3) . . . . ?
O8 Zn2 N5 C36 92.6(2) . . . . ?
O9 Zn2 N5 C36 -177.5(2) . . . . ?
O6 Zn2 N5 C36 -80.6(2) . . . . ?
N6 Zn2 N5 C36 7.9(2) . . . . ?
O7 Zn2 N5 C36 -57.1(3) . . . . ?
C44 Zn2 N5 C36 -74.8(2) . . . . ?
C23 N5 C36 C26 -0.5(4) . . . . ?
Zn2 N5 C36 C26 173.0(2) . . . . ?
C23 N5 C36 C35 179.4(3) . . . . ?
Zn2 N5 C36 C35 -7.1(3) . . . . ?
C25 C26 C36 N5 0.1(5) . . . . ?
C27 C26 C36 N5 -180.0(3) . . . . ?
C25 C26 C36 C35 -179.8(3) . . . . ?
C27 C26 C36 C35 0.2(4) . . . . ?
O8 Zn2 N6 C34 62.5(3) . . . . ?
O9 Zn2 N6 C34 155.2(4) . . . . ?
O6 Zn2 N6 C34 -82.4(3) . . . . ?
N5 Zn2 N6 C34 179.8(3) . . . . ?
O7 Zn2 N6 C34 -25.4(3) . . . . ?
C44 Zn2 N6 C34 -53.9(3) . . . . ?
O8 Zn2 N6 C35 -125.0(2) . . . . ?
O9 Zn2 N6 C35 -32.3(5) . . . . ?
O6 Zn2 N6 C35 90.1(2) . . . . ?
N5 Zn2 N6 C35 -7.7(2) . . . . ?
O7 Zn2 N6 C35 147.1(2) . . . . ?
C44 Zn2 N6 C35 118.6(2) . . . . ?
C5 N3 C6 C7 0.3(5) . . . . ?
O8 Zn2 O9 C22 -34.2(3) . . . . ?
O6 Zn2 O9 C22 111.2(3) . . . . ?
N5 Zn2 O9 C22 -151.0(3) . . . . ?
N6 Zn2 O9 C22 -127.1(4) . . . . ?
O7 Zn2 O9 C22 53.5(3) . . . . ?
C44 Zn2 O9 C22 82.4(3) . . . . ?
O8 Zn2 O6 C44 0.8(3) . . . . ?
O9 Zn2 O6 C44 -98.0(2) . . . . ?
N5 Zn2 O6 C44 170.2(2) . . . . ?
N6 Zn2 O6 C44 93.1(2) . . . . ?
O7 Zn2 O6 C44 3.04(19) . . . . ?
O1 Zn1 O4 C21 -90.3(2) . . . . ?
O5 Zn1 O4 C21 44.1(2) . . . . ?
N1 Zn1 O4 C21 170.3(2) . . . . ?
N2 Zn1 O4 C21 121.3(3) . . . . ?
O4 Zn1 O1 C43 111.6(2) . . . . ?
O5 Zn1 O1 C43 20.4(3) . . . . ?
N1 Zn1 O1 C43 -156.9(2) . . . . ?
N2 Zn1 O1 C43 -78.5(2) . . . . ?
C8 N4 C7 C6 -0.6(5) . . . . ?
N3 C6 C7 N4 -0.2(6) . . . . ?
C6 N3 C5 C8 0.4(5) . . . . ?
C6 N3 C5 C4 -179.6(3) . . . . ?
C1 N1 C14 C4 -0.1(4) . . . . ?
Zn1 N1 C14 C4 -174.6(2) . . . . ?
C1 N1 C14 C13 177.8(2) . . . . ?
Zn1 N1 C14 C13 3.2(3) . . . . ?
C7 N4 C8 C5 1.2(5) . . . . ?
C7 N4 C8 C9 -177.9(3) . . . . ?
N3 C5 C8 N4 -1.2(5) . . . . ?
C4 C5 C8 N4 178.7(3) . . . . ?
N3 C5 C8 C9 177.9(3) . . . . ?
C4 C5 C8 C9 -2.2(4) . . . . ?
C13 C9 C8 N4 180.0(3) . . . . ?
C10 C9 C8 N4 1.9(5) . . . . ?
C13 C9 C8 C5 0.9(4) . . . . ?
C10 C9 C8 C5 -177.3(3) . . . . ?
C34 N6 C35 C31 0.4(4) . . . . ?
Zn2 N6 C35 C31 -172.9(2) . . . . ?
C34 N6 C35 C36 179.9(3) . . . . ?
Zn2 N6 C35 C36 6.6(3) . . . . ?
C32 C31 C35 N6 0.8(5) . . . . ?
C30 C31 C35 N6 179.4(3) . . . . ?
C32 C31 C35 C36 -178.6(3) . . . . ?
C30 C31 C35 C36 0.0(4) . . . . ?
N5 C36 C35 N6 0.1(4) . . . . ?
C26 C36 C35 N6 180.0(3) . . . . ?
N5 C36 C35 C31 179.6(3) . . . . ?
C26 C36 C35 C31 -0.5(4) . . . . ?
C19 C20 C15 C16 -0.6(4) . . . . ?
C19 C20 C15 C21 178.8(3) . . . . ?
Zn1 O4 C21 O3 -9.6(4) . . . . ?
Zn1 O4 C21 C15 170.52(18) . . . . ?
C16 C15 C21 O3 -174.7(3) . . . . ?
C20 C15 C21 O3 5.9(4) . . . . ?
C16 C15 C21 O4 5.2(4) . . . . ?
C20 C15 C21 O4 -174.2(3) . . . . ?
Zn2 O7 C44 O6 4.9(3) . . . . ?
Zn2 O7 C44 C41 -172.7(3) . . . . ?
Zn2 O6 C44 O7 -5.9(4) . . . . ?
Zn2 O6 C44 C41 171.7(2) . . . . ?
O8 Zn2 C44 O7 -4.9(2) . . . . ?
O9 Zn2 C44 O7 -99.15(19) . . . . ?
O6 Zn2 C44 O7 174.7(3) . . . . ?
N5 Zn2 C44 O7 162.64(18) . . . . ?
N6 Zn2 C44 O7 87.26(19) . . . . ?
O8 Zn2 C44 O6 -179.5(2) . . . . ?
O9 Zn2 C44 O6 86.2(2) . . . . ?
N5 Zn2 C44 O6 -12.0(3) . . . . ?
N6 Zn2 C44 O6 -87.4(2) . . . . ?
O7 Zn2 C44 O6 -174.7(3) . . . . ?
O8 Zn2 C44 C41 145.2(11) . . . . ?
O9 Zn2 C44 C41 50.9(12) . . . . ?
O6 Zn2 C44 C41 -35.3(11) . . . . ?
N5 Zn2 C44 C41 -47.3(12) . . . . ?
N6 Zn2 C44 C41 -122.7(12) . . . . ?
O7 Zn2 C44 C41 150.1(13) . . . . ?
C35 N6 C34 C33 -1.1(5) . . . . ?
Zn2 N6 C34 C33 171.1(2) . . . . ?
C32 C33 C34 N6 0.5(5) . . . . ?
C15 C20 C19 C18 -0.5(5) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C22 C18 C19 C20 -177.6(3) . . . . ?
C13 N2 C12 C11 -0.1(5) . . . . ?
Zn1 N2 C12 C11 -178.6(3) . . . . ?
C10 C11 C12 N2 0.2(6) . . . . ?
C14 N1 C1 C2 -0.1(4) . . . . ?
Zn1 N1 C1 C2 173.8(2) . . . . ?
C20 C15 C16 C17 1.6(4) . . . . ?
C21 C15 C16 C17 -177.8(3) . . . . ?
C12 N2 C13 C9 -0.1(4) . . . . ?
Zn1 N2 C13 C9 178.6(2) . . . . ?
C12 N2 C13 C14 -179.9(3) . . . . ?
Zn1 N2 C13 C14 -1.3(3) . . . . ?
C10 C9 C13 N2 0.2(4) . . . . ?
C8 C9 C13 N2 -178.0(3) . . . . ?
C10 C9 C13 C14 -179.9(3) . . . . ?
C8 C9 C13 C14 1.8(4) . . . . ?
N1 C14 C13 N2 -1.3(4) . . . . ?
C4 C14 C13 N2 176.6(3) . . . . ?
N1 C14 C13 C9 178.9(3) . . . . ?
C4 C14 C13 C9 -3.3(4) . . . . ?
C36 N5 C23 C24 0.2(5) . . . . ?
Zn2 N5 C23 C24 -172.6(3) . . . . ?
Zn2 O9 C22 O10 5.4(5) . . . . ?
Zn2 O9 C22 C18 -176.69(19) . . . . ?
C19 C18 C22 O10 161.7(3) . . . . ?
C17 C18 C22 O10 -16.7(4) . . . . ?
C19 C18 C22 O9 -16.4(4) . . . . ?
C17 C18 C22 O9 165.2(3) . . . . ?
C40 C42 C41 C40 -5.0(5) 2_554 . . . ?
C40 C42 C41 C44 171.8(3) 2_554 . . . ?
C42 C40 C41 C42 2.5(5) 2_554 . . . ?
C42 C40 C41 C44 -174.3(3) 2_554 . . . ?
O7 C44 C41 C42 24.2(5) . . . . ?
O6 C44 C41 C42 -153.5(3) . . . . ?
Zn2 C44 C41 C42 -122.8(11) . . . . ?
O7 C44 C41 C40 -159.1(3) . . . . ?
O6 C44 C41 C40 23.3(5) . . . . ?
Zn2 C44 C41 C40 54.0(13) . . . . ?
C39 C38 C37 C39 1.2(5) 5_675 . . . ?
C39 C38 C37 C43 -176.7(3) 5_675 . . . ?
C38 C39 C37 C38 -1.2(5) 5_675 . . . ?
C38 C39 C37 C43 176.7(3) 5_675 . . . ?
Zn1 O1 C43 O2 0.4(4) . . . . ?
Zn1 O1 C43 C37 -178.7(2) . . . . ?
C38 C37 C43 O2 13.8(4) . . . . ?
C39 C37 C43 O2 -164.1(3) . . . . ?
C38 C37 C43 O1 -167.1(3) . . . . ?
C39 C37 C43 O1 15.0(4) . . . . ?
N1 C14 C4 C3 0.0(4) . . . . ?
C13 C14 C4 C3 -177.7(3) . . . . ?
N1 C14 C4 C5 179.7(3) . . . . ?
C13 C14 C4 C5 1.9(4) . . . . ?
N3 C5 C4 C14 -179.3(3) . . . . ?
C8 C5 C4 C14 0.8(4) . . . . ?
N3 C5 C4 C3 0.3(4) . . . . ?
C8 C5 C4 C3 -179.6(3) . . . . ?
C27 N7 C28 C29 1.6(7) . . . . ?
C30 N8 C29 C28 1.1(7) . . . . ?
N7 C28 C29 N8 -2.6(8) . . . . ?
N5 C23 C24 C25 0.6(6) . . . . ?
C34 C33 C32 C31 0.8(5) . . . . ?
C35 C31 C32 C33 -1.4(5) . . . . ?
C30 C31 C32 C33 -179.9(3) . . . . ?
C29 N8 C30 C27 1.0(5) . . . . ?
C29 N8 C30 C31 -178.4(3) . . . . ?
C35 C31 C30 N8 -179.6(3) . . . . ?
C32 C31 C30 N8 -1.1(5) . . . . ?
C35 C31 C30 C27 1.0(5) . . . . ?
C32 C31 C30 C27 179.5(3) . . . . ?
C12 C11 C10 C9 0.0(6) . . . . ?
C13 C9 C10 C11 -0.2(5) . . . . ?
C8 C9 C10 C11 178.0(3) . . . . ?
C23 C24 C25 C26 -1.0(6) . . . . ?
C36 C26 C25 C24 0.6(5) . . . . ?
C27 C26 C25 C24 -179.3(3) . . . . ?
C15 C16 C17 C18 -1.4(5) . . . . ?
C19 C18 C17 C16 0.3(5) . . . . ?
C22 C18 C17 C16 178.6(3) . . . . ?
N1 C1 C2 C3 0.2(5) . . . . ?
C28 N7 C27 C30 0.6(5) . . . . ?
C28 N7 C27 C26 179.5(3) . . . . ?
N8 C30 C27 N7 -1.9(5) . . . . ?
C31 C30 C27 N7 177.4(3) . . . . ?
N8 C30 C27 C26 179.2(3) . . . . ?
C31 C30 C27 C26 -1.4(5) . . . . ?
C36 C26 C27 N7 -178.1(3) . . . . ?
C25 C26 C27 N7 1.8(5) . . . . ?
C36 C26 C27 C30 0.8(5) . . . . ?
C25 C26 C27 C30 -179.3(3) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C14 C4 C3 C2 0.1(4) . . . . ?
C5 C4 C3 C2 -179.5(3) . . . . ?
