#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205242.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_7205242
loop_
_publ_author_name
'Tian, Dan'
'Pang, Yu'
'Zhou, Yan-Hong'
'Guan, Li'
'Zhang, Hong'
_publ_section_title
;
 A series of complexes based on
 biphenyl-2,5,2′,5′-tetracarboxylic acid: syntheses,
 crystal structures, luminescent and magnetic properties
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              957
_journal_paper_doi               10.1039/c0ce00281j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C36 H40 N4 O17 Zn2'
_chemical_formula_sum            'C36 H40 N4 O17 Zn2'
_chemical_formula_weight         931.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.44
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.264
_cell_length_b                   19.306
_cell_length_c                   15.435
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      1.56
_cell_volume                     3899.739
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER SMART CCD Apex II'
_diffrn_measurement_method       'omega and phi'
_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  0.0784
_diffrn_reflns_av_sigmaI/netI    0.1016
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19586
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neddle
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         6862
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0545P)²+0.2046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                3838
_reflns_number_total             6862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00281J.TXT
_cod_data_source_block           complex-5
_cod_original_cell_volume        3899.7
_cod_original_sg_symbol_Hall     P21/c
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7205242
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.97536(5) 0.22476(3) 0.94890(5) 0.0374(2) Uani 1 1 d . . .
Zn2 Zn 0.56666(5) 0.24262(3) 0.54970(5) 0.03464(19) Uani 1 1 d . . .
O1 O 0.8558(3) 0.16052(16) 0.8738(3) 0.0369(9) Uani 1 1 d . . .
O1W O 0.9981(3) 0.2429(2) 0.8187(3) 0.0582(12) Uani 1 1 d D . .
H1WA H 0.9472 0.2309 0.7732 0.087 Uiso 1 1 d R . .
O2 O 0.7209(2) 0.22872(15) 0.8467(3) 0.0350(9) Uani 1 1 d . . .
O2W O 0.8877(4) 0.3144(2) 0.9173(4) 0.0697(14) Uani 1 1 d D . .
O3 O 1.0687(4) -0.0920(2) 0.7051(4) 0.0782(16) Uani 1 1 d . . .
O3W O 0.9463(3) 0.2096(3) 1.0735(3) 0.0645(13) Uani 1 1 d D . .
H3WA H 0.9088 0.2349 1.0771 0.097 Uiso 1 1 d R . .
O4 O 0.9607(4) -0.1366(2) 0.7585(4) 0.0904(18) Uani 1 1 d . . .
O4W O 0.5586(3) 0.27190(19) 0.6802(3) 0.0472(10) Uani 1 1 d D . .
H4WA H 0.5495 0.3136 0.6808 0.071 Uiso 1 1 d R . .
O5 O 0.8196(3) 0.22662(16) 0.6482(3) 0.0432(10) Uani 1 1 d . . .
O5W O 0.5824(3) 0.2202(2) 0.4206(3) 0.0563(12) Uani 1 1 d D . .
H5WA H 0.5708 0.1811 0.4071 0.085 Uiso 1 1 d R . .
O6 O 0.6758(3) 0.16919(16) 0.6217(3) 0.0367(9) Uani 1 1 d . . .
O6W O 0.6715(3) 0.32121(19) 0.5592(3) 0.0466(10) Uani 1 1 d D . .
H6WA H 0.7257 0.3133 0.6036 0.070 Uiso 1 1 d R . .
O7 O 0.4516(5) -0.0888(2) 0.7750(4) 0.116(2) Uani 1 1 d . . .
O8 O 0.5215(5) -0.1165(3) 0.6823(5) 0.123(2) Uani 1 1 d . . .
N1 N 1.1190(3) 0.2714(2) 1.0373(3) 0.0433(12) Uani 1 1 d . . .
N2 N 1.0768(3) 0.1402(2) 0.9843(3) 0.0389(11) Uani 1 1 d . . .
N3 N 0.4528(3) 0.1646(2) 0.5173(3) 0.0391(12) Uani 1 1 d . . .
N4 N 0.4279(4) 0.2982(3) 0.4697(3) 0.0467(13) Uani 1 1 d . . .
C1 C 1.1350(5) 0.3378(3) 1.0631(4) 0.0514(17) Uani 1 1 d . . .
H1 H 1.0813 0.3689 1.0368 0.062 Uiso 1 1 calc R . .
C2 C 1.2280(6) 0.3626(4) 1.1272(5) 0.065(2) Uani 1 1 d . . .
H2 H 1.2366 0.4093 1.1435 0.078 Uiso 1 1 calc R . .
C3 C 1.3063(5) 0.3169(4) 1.1656(5) 0.071(2) Uani 1 1 d . . .
H3 H 1.3697 0.3321 1.2084 0.086 Uiso 1 1 calc R . .
C4 C 1.2911(5) 0.2476(4) 1.1408(5) 0.0638(19) Uani 1 1 d . . .
H4 H 1.3437 0.2158 1.1674 0.077 Uiso 1 1 calc R . .
C5 C 1.1967(4) 0.2262(3) 1.0759(4) 0.0420(15) Uani 1 1 d . . .
C6 C 1.1739(4) 0.1534(3) 1.0431(4) 0.0404(14) Uani 1 1 d . . .
C7 C 1.2482(5) 0.1014(3) 1.0680(4) 0.0554(18) Uani 1 1 d . . .
H7 H 1.3153 0.1109 1.1084 0.067 Uiso 1 1 calc R . .
C8 C 1.2204(5) 0.0361(4) 1.0319(5) 0.0621(19) Uani 1 1 d . . .
H8 H 1.2691 0.0011 1.0477 0.075 Uiso 1 1 calc R . .
C9 C 1.1219(5) 0.0222(3) 0.9730(5) 0.0561(17) Uani 1 1 d . . .
H9 H 1.1021 -0.0221 0.9489 0.067 Uiso 1 1 calc R . .
C10 C 1.0523(5) 0.0761(3) 0.9503(4) 0.0529(17) Uani 1 1 d . . .
H10 H 0.9851 0.0673 0.9093 0.063 Uiso 1 1 calc R . .
C11 C 0.7616(4) 0.1705(2) 0.8445(4) 0.0269(12) Uani 1 1 d . . .
C12 C 0.6915(4) 0.1093(2) 0.8066(3) 0.0251(12) Uani 1 1 d . . .
C13 C 0.6045(4) 0.1043(2) 0.8265(4) 0.0332(13) Uani 1 1 d . . .
H13 H 0.5870 0.1409 0.8563 0.040 Uiso 1 1 calc R . .
C14 C 0.5440(4) 0.0454(2) 0.8026(4) 0.0342(13) Uani 1 1 d . . .
H14 H 0.4873 0.0426 0.8179 0.041 Uiso 1 1 calc R . .
C15 C 0.5669(4) -0.0093(2) 0.7561(4) 0.0304(13) Uani 1 1 d . . .
C16 C 0.5065(4) -0.0760(3) 0.7350(4) 0.0425(15) Uani 1 1 d . . .
C17 C 0.6503(4) -0.0025(2) 0.7318(4) 0.0298(12) Uani 1 1 d . . .
H17 H 0.6637 -0.0379 0.6974 0.036 Uiso 1 1 calc R . .
C18 C 0.7146(3) 0.0547(2) 0.7564(3) 0.0250(12) Uani 1 1 d . . .
C19 C 0.8045(4) 0.0531(2) 0.7296(4) 0.0271(12) Uani 1 1 d . . .
C20 C 0.8626(4) -0.0077(2) 0.7479(4) 0.0349(14) Uani 1 1 d . . .
H20 H 0.8460 -0.0436 0.7794 0.042 Uiso 1 1 calc R . .
C21 C 0.9441(4) -0.0168(3) 0.7212(4) 0.0402(15) Uani 1 1 d . . .
C22 C 0.9725(4) 0.0378(3) 0.6804(5) 0.0484(17) Uani 1 1 d . . .
H22 H 1.0291 0.0337 0.6651 0.058 Uiso 1 1 calc R . .
C23 C 0.9176(4) 0.0988(3) 0.6618(4) 0.0421(15) Uani 1 1 d . . .
H23 H 0.9384 0.1355 0.6347 0.051 Uiso 1 1 calc R . .
C24 C 0.8311(4) 0.1067(2) 0.6829(4) 0.0288(12) Uani 1 1 d . . .
C25 C 0.9972(5) -0.0866(3) 0.7313(5) 0.059(2) Uani 1 1 d . . .
C26 C 0.7712(4) 0.1728(2) 0.6487(4) 0.0290(12) Uani 1 1 d . . .
C27 C 0.4703(4) 0.0993(3) 0.5480(4) 0.0476(16) Uani 1 1 d . . .
H27 H 0.5366 0.0870 0.5875 0.057 Uiso 1 1 calc R . .
C28 C 0.3954(5) 0.0493(3) 0.5245(5) 0.0566(18) Uani 1 1 d . . .
H28 H 0.4101 0.0045 0.5484 0.068 Uiso 1 1 calc R . .
C29 C 0.2978(5) 0.0678(4) 0.4642(4) 0.0571(18) Uani 1 1 d . . .
H29 H 0.2450 0.0357 0.4472 0.069 Uiso 1 1 calc R . .
C30 C 0.2794(5) 0.1336(4) 0.4298(4) 0.0573(18) Uani 1 1 d . . .
H30 H 0.2143 0.1459 0.3871 0.069 Uiso 1 1 calc R . .
C31 C 0.3572(4) 0.1827(3) 0.4581(4) 0.0434(15) Uani 1 1 d . . .
C32 C 0.3446(5) 0.2562(4) 0.4302(4) 0.0517(17) Uani 1 1 d . . .
C33 C 0.2517(5) 0.2847(4) 0.3708(5) 0.069(2) Uani 1 1 d . . .
H33 H 0.1945 0.2565 0.3442 0.083 Uiso 1 1 calc R . .
C34 C 0.2443(6) 0.3547(5) 0.3512(5) 0.084(3) Uani 1 1 d . . .
H34 H 0.1821 0.3738 0.3118 0.101 Uiso 1 1 calc R . .
C35 C 0.3307(6) 0.3968(4) 0.3910(5) 0.075(2) Uani 1 1 d . . .
H35 H 0.3280 0.4441 0.3784 0.090 Uiso 1 1 calc R . .
C36 C 0.4200(5) 0.3652(3) 0.4495(4) 0.0603(19) Uani 1 1 d . . .
H36 H 0.4782 0.3925 0.4765 0.072 Uiso 1 1 calc R . .
O7W O 0.7148(5) 0.4353(3) 0.6763(5) 0.0888(17) Uani 1 1 d D . .
O9W O 0.0989(12) 0.9679(7) 0.5632(10) 0.392(9) Uani 1 1 d . . .
O8W O 0.2650(8) 0.5775(7) 0.0711(10) 0.348(8) Uani 1 1 d . . .
H5WB H 0.629(4) 0.236(3) 0.401(5) 0.10(3) Uiso 1 1 d D . .
H4WB H 0.606(3) 0.252(3) 0.731(3) 0.060(19) Uiso 1 1 d D . .
H1WB H 0.989(5) 0.2886(12) 0.819(6) 0.12(3) Uiso 1 1 d D . .
H6WB H 0.689(5) 0.361(2) 0.594(4) 0.09(2) Uiso 1 1 d D . .
H2WB H 0.868(3) 0.311(2) 0.966(2) 0.000(12) Uiso 1 1 d D . .
H3WB H 0.974(7) 0.173(3) 1.110(6) 0.19(5) Uiso 1 1 d D . .
H2WA H 0.820(3) 0.303(5) 0.892(8) 0.21(5) Uiso 1 1 d D . .
H7WA H 0.742(7) 0.459(5) 0.733(4) 0.19(5) Uiso 1 1 d D . .
H7WB H 0.645(2) 0.439(3) 0.626(3) 0.05(2) Uiso 1 1 d 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 O2W 94.80(17) . . ?
O1 Zn1 N2 90.50(15) . . ?
O2W Zn1 N2 174.39(19) . . ?
O1 Zn1 O3W 90.58(17) . . ?
O2W Zn1 O3W 90.6(2) . . ?
N2 Zn1 O3W 91.14(17) . . ?
O1 Zn1 N1 167.54(16) . . ?
O2W Zn1 N1 97.58(19) . . ?
N2 Zn1 N1 77.17(18) . . ?
O3W Zn1 N1 87.93(17) . . ?
O1 Zn1 O1W 88.38(15) . . ?
O2W Zn1 O1W 86.9(2) . . ?
N2 Zn1 O1W 91.41(17) . . ?
O3W Zn1 O1W 177.26(17) . . ?
N1 Zn1 O1W 93.63(16) . . ?
O6 Zn2 O6W 95.46(14) . . ?
O6 Zn2 N3 88.97(15) . . ?
O6W Zn2 N3 171.21(17) . . ?
O6 Zn2 O5W 91.54(16) . . ?
O6W Zn2 O5W 82.80(15) . . ?
N3 Zn2 O5W 89.50(16) . . ?
O6 Zn2 O4W 89.20(14) . . ?
O6W Zn2 O4W 92.71(16) . . ?
N3 Zn2 O4W 94.95(16) . . ?
O5W Zn2 O4W 175.50(15) . . ?
O6 Zn2 N4 166.02(17) . . ?
O6W Zn2 N4 98.44(17) . . ?
N3 Zn2 N4 77.06(19) . . ?
O5W Zn2 N4 88.81(17) . . ?
O4W Zn2 N4 91.55(16) . . ?
C11 O1 Zn1 130.0(3) . . ?
Zn1 O1W H1WA 109.8 . . ?
Zn1 O1W H1WB 94(5) . . ?
H1WA O1W H1WB 101.6 . . ?
Zn1 O2W H2WB 95(3) . . ?
Zn1 O2W H2WA 109(7) . . ?
H2WB O2W H2WA 73(8) . . ?
Zn1 O3W H3WA 112.3 . . ?
Zn1 O3W H3WB 119(6) . . ?
H3WA O3W H3WB 128.5 . . ?
Zn2 O4W H4WA 109.9 . . ?
Zn2 O4W H4WB 114(4) . . ?
H4WA O4W H4WB 118.8 . . ?
Zn2 O5W H5WA 110.7 . . ?
Zn2 O5W H5WB 128(5) . . ?
H5WA O5W H5WB 110.7 . . ?
C26 O6 Zn2 128.6(3) . . ?
Zn2 O6W H6WA 109.4 . . ?
Zn2 O6W H6WB 132(4) . . ?
H6WA O6W H6WB 73.6 . . ?
C1 N1 C5 118.5(5) . . ?
C1 N1 Zn1 126.7(4) . . ?
C5 N1 Zn1 114.5(4) . . ?
C10 N2 C6 118.7(5) . . ?
C10 N2 Zn1 124.8(4) . . ?
C6 N2 Zn1 116.4(4) . . ?
C27 N3 C31 118.6(5) . . ?
C27 N3 Zn2 124.7(4) . . ?
C31 N3 Zn2 116.7(4) . . ?
C36 N4 C32 119.8(5) . . ?
C36 N4 Zn2 126.4(4) . . ?
C32 N4 Zn2 113.5(4) . . ?
N1 C1 C2 123.1(6) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.2(7) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 119.7(7) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.3(7) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 121.2(6) . . ?
N1 C5 C6 115.6(5) . . ?
C4 C5 C6 123.2(6) . . ?
N2 C6 C7 120.9(6) . . ?
N2 C6 C5 115.9(5) . . ?
C7 C6 C5 123.1(6) . . ?
C8 C7 C6 118.9(6) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C9 C8 C7 120.5(6) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 117.8(6) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
N2 C10 C9 123.2(6) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
O1 C11 O2 124.2(4) . . ?
O1 C11 C12 118.1(4) . . ?
O2 C11 C12 117.7(4) . . ?
C13 C12 C18 119.1(4) . . ?
C13 C12 C11 118.7(4) . . ?
C18 C12 C11 122.1(4) . . ?
C14 C13 C12 120.9(5) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.8(5) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C17 118.1(4) . . ?
C14 C15 C16 122.0(5) . . ?
C17 C15 C16 119.9(4) . . ?
O7 C16 O8 122.8(6) . . ?
O7 C16 C15 119.8(5) . . ?
O8 C16 C15 117.3(5) . . ?
C15 C17 C18 123.0(5) . . ?
C15 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C17 C18 C12 117.9(4) . . ?
C17 C18 C19 116.9(4) . . ?
C12 C18 C19 125.2(4) . . ?
C20 C19 C24 117.7(5) . . ?
C20 C19 C18 117.8(4) . . ?
C24 C19 C18 124.4(4) . . ?
C21 C20 C19 123.0(5) . . ?
C21 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C22 C21 C20 118.3(5) . . ?
C22 C21 C25 120.1(5) . . ?
C20 C21 C25 121.5(5) . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 121.6(5) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C19 C24 C23 118.8(5) . . ?
C19 C24 C26 125.1(4) . . ?
C23 C24 C26 116.1(4) . . ?
O3 C25 O4 123.5(6) . . ?
O3 C25 C21 118.7(6) . . ?
O4 C25 C21 117.5(6) . . ?
O5 C26 O6 124.9(4) . . ?
O5 C26 C24 117.9(5) . . ?
O6 C26 C24 117.2(4) . . ?
N3 C27 C28 123.6(6) . . ?
N3 C27 H27 118.2 . . ?
C28 C27 H27 118.2 . . ?
C27 C28 C29 117.7(6) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 H28 121.2 . . ?
C30 C29 C28 119.5(6) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 120.4(6) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
N3 C31 C30 120.2(6) . . ?
N3 C31 C32 114.7(5) . . ?
C30 C31 C32 125.1(6) . . ?
N4 C32 C33 119.5(7) . . ?
N4 C32 C31 117.3(5) . . ?
C33 C32 C31 123.1(7) . . ?
C34 C33 C32 120.1(8) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 119.8(7) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 117.0(7) . . ?
C36 C35 H35 121.5 . . ?
C34 C35 H35 121.5 . . ?
N4 C36 C35 123.8(7) . . ?
N4 C36 H36 118.1 . . ?
C35 C36 H36 118.1 . . ?
H7WA O7W H7WB 128(7) . . ?
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 2.054(3) . ?
Zn1 O2W 2.077(5) . ?
Zn1 N2 2.105(4) . ?
Zn1 O3W 2.142(4) . ?
Zn1 N1 2.156(4) . ?
Zn1 O1W 2.188(4) . ?
Zn2 O6 2.071(3) . ?
Zn2 O6W 2.094(4) . ?
Zn2 N3 2.123(4) . ?
Zn2 O5W 2.136(4) . ?
Zn2 O4W 2.139(4) . ?
Zn2 N4 2.156(4) . ?
O1 C11 1.250(5) . ?
O1W H1WA 0.8183 . ?
O1W H1WB 0.89(2) . ?
O2 C11 1.271(5) . ?
O2W H2WB 0.906(18) . ?
O2W H2WA 0.91(2) . ?
O3 C25 1.242(7) . ?
O3W H3WA 0.7427 . ?
O3W H3WB 0.90(2) . ?
O4 C25 1.245(7) . ?
O4W H4WA 0.8162 . ?
O4W H4WB 0.89(2) . ?
O5 C26 1.250(5) . ?
O5W H5WA 0.7839 . ?
O5W H5WB 0.88(2) . ?
O6 C26 1.258(5) . ?
O6W H6WA 0.8181 . ?
O6W H6WB 0.91(2) . ?
O7 C16 1.199(6) . ?
O8 C16 1.206(6) . ?
N1 C1 1.334(6) . ?
N1 C5 1.349(7) . ?
N2 C10 1.334(7) . ?
N2 C6 1.344(6) . ?
N3 C27 1.335(6) . ?
N3 C31 1.351(7) . ?
N4 C36 1.325(7) . ?
N4 C32 1.365(7) . ?
C1 C2 1.387(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.361(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.486(7) . ?
C6 C7 1.398(7) . ?
C7 C8 1.370(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.362(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.507(6) . ?
C12 C13 1.396(6) . ?
C12 C18 1.422(6) . ?
C13 C14 1.385(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(6) . ?
C14 H14 0.9300 . ?
C15 C17 1.389(6) . ?
C15 C16 1.511(7) . ?
C17 C18 1.389(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.496(6) . ?
C19 C20 1.398(6) . ?
C19 C24 1.399(6) . ?
C20 C21 1.390(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.369(7) . ?
C21 C25 1.523(7) . ?
C22 C23 1.380(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.405(6) . ?
C23 H23 0.9300 . ?
C24 C26 1.508(6) . ?
C27 C28 1.378(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.362(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.390(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.475(8) . ?
C32 C33 1.389(8) . ?
C33 C34 1.380(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.398(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.376(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
O7W H7WA 0.93(2) . ?
O7W H7WB 0.99(2) . ?
