#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:31:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179635 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/99/4509963.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_4509963
loop_
_publ_author_name
'Dai, Ming'
'Su, Xin-Ran'
'Wang, Xiao'
'Wu, Bing'
'Ren, Zhi-Gang'
'Zhou, Xuan'
'Lang, Jian-Ping'
_publ_section_title
;
 Three Zinc(II) Coordination Polymers Based on
 Tetrakis(4-pyridyl)cyclobutane and Naphthalenedicarboxylate Linkers:
 Solvothermal Syntheses, Structures, and Photocatalytic Properties
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              240
_journal_paper_doi               10.1021/cg4014416
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C48 H34 N4 O9 Zn2'
_chemical_formula_sum            'C48 H34 N4 O9 Zn2'
_chemical_formula_weight         941.57
_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                 92.994(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3442(4)
_cell_length_b                   18.1532(7)
_cell_length_c                   18.2571(7)
_cell_measurement_reflns_used    6767
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.3735
_cell_measurement_theta_min      2.8418
_cell_volume                     4085.6(3)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 '
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 '
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 '
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 10.3818
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29293
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.44
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  0.6238
_exptl_absorpt_correction_T_min  0.5759
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.42
_refine_diff_density_max         1.416
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7198
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0522P)²+6.3333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                6556
_reflns_number_total             9932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4014416_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4509963
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
Zn1 Zn 1.02380(4) 0.08917(3) 0.38177(3) 0.02256(15) Uani 1 1 d .
Zn2 Zn 0.27505(4) 0.40663(3) 0.39949(3) 0.02790(16) Uani 1 1 d .
O1 O 0.8605(3) 0.08667(19) 0.3873(2) 0.0395(9) Uani 1 1 d .
O2 O 0.9276(3) 0.1974(2) 0.3807(2) 0.0457(10) Uani 1 1 d .
O3 O 1.0509(2) -0.01926(17) 0.37955(17) 0.0283(7) Uani 1 1 d .
HW1 H 1.1146 -0.0344 0.3724 0.034 Uiso 1 1 d R
HW2 H 1.0040 -0.0424 0.3526 0.034 Uiso 1 1 d R
O4 O 0.3796(3) 0.32513(18) 0.42068(18) 0.0340(8) Uani 1 1 d .
O5 O 0.4205(3) 0.3489(2) 0.3063(2) 0.0481(10) Uani 1 1 d .
O6 O 0.1599(4) 0.4118(3) 0.4723(3) 0.0725(14) Uani 1 1 d .
O7 O 0.2921(4) 0.4508(3) 0.5489(3) 0.0734(14) Uani 1 1 d .
O8 O -0.0810(3) 0.5890(2) 0.7903(2) 0.0555(11) Uani 1 1 d .
O9 O -0.1942(3) 0.6012(2) 0.6960(2) 0.0438(9) Uani 1 1 d .
N1 N 1.1137(3) 0.1266(2) 0.29791(19) 0.0229(8) Uani 1 1 d .
N2 N 1.1210(3) 0.3774(2) -0.03029(19) 0.0248(8) Uani 1 1 d .
N3 N 1.7491(3) 0.4131(2) 0.1324(2) 0.0362(10) Uani 1 1 d .
N4 N 1.6336(3) -0.0006(2) 0.1175(2) 0.0277(9) Uani 1 1 d .
C1 C 1.1831(4) 0.0813(3) 0.2666(3) 0.0277(10) Uani 1 1 d .
H1A H 1.1801 0.0308 0.2776 0.033 Uiso 1 1 calc R
C2 C 1.2588(4) 0.1051(3) 0.2192(3) 0.0288(11) Uani 1 1 d .
H2A H 1.3058 0.0712 0.1983 0.035 Uiso 1 1 calc R
C3 C 1.2654(3) 0.1794(3) 0.2022(2) 0.0243(10) Uani 1 1 d .
C4 C 1.1935(4) 0.2263(3) 0.2340(3) 0.0363(12) Uani 1 1 d .
H4B H 1.1954 0.2771 0.2243 0.044 Uiso 1 1 calc R
C5 C 1.1188(4) 0.1981(3) 0.2801(3) 0.0352(12) Uani 1 1 d .
H5A H 1.0689 0.2307 0.3001 0.042 Uiso 1 1 calc R
C6 C 1.3425(3) 0.2049(2) 0.1476(2) 0.0226(10) Uani 1 1 d .
H6A H 1.3243 0.1786 0.1010 0.027 Uiso 1 1 calc R
C7 C 1.1510(4) 0.3067(3) -0.0310(3) 0.0388(13) Uani 1 1 d .
H7A H 1.1183 0.2757 -0.0669 0.047 Uiso 1 1 calc R
C8 C 1.2265(4) 0.2772(3) 0.0176(3) 0.0366(12) Uani 1 1 d .
H8A H 1.2464 0.2275 0.0133 0.044 Uiso 1 1 calc R
C9 C 1.2742(3) 0.3200(2) 0.0734(2) 0.0202(9) Uani 1 1 d .
C10 C 1.2406(4) 0.3924(3) 0.0756(3) 0.0285(11) Uani 1 1 d .
H10A H 1.2685 0.4236 0.1131 0.034 Uiso 1 1 calc R
C11 C 1.1661(4) 0.4195(3) 0.0230(2) 0.0271(10) Uani 1 1 d .
H11A H 1.1466 0.4694 0.0248 0.033 Uiso 1 1 calc R
C12 C 1.3547(3) 0.2873(2) 0.1293(2) 0.0231(10) Uani 1 1 d .
H12A H 1.3568 0.3169 0.1749 0.028 Uiso 1 1 calc R
C13 C 1.6711(5) 0.4139(3) 0.1799(3) 0.0513(16) Uani 1 1 d .
H13A H 1.6783 0.4466 0.2198 0.062 Uiso 1 1 calc R
C14 C 1.5794(4) 0.3693(3) 0.1742(3) 0.0450(14) Uani 1 1 d .
H14A H 1.5265 0.3726 0.2092 0.054 Uiso 1 1 calc R
C15 C 1.5668(3) 0.3204(2) 0.1170(2) 0.0250(10) Uani 1 1 d .
C16 C 1.6496(4) 0.3179(3) 0.0691(3) 0.0388(13) Uani 1 1 d .
H16A H 1.6462 0.2841 0.0301 0.047 Uiso 1 1 calc R
C17 C 1.7371(4) 0.3646(3) 0.0781(3) 0.0445(14) Uani 1 1 d .
H17A H 1.7914 0.3620 0.0440 0.053 Uiso 1 1 calc R
C18 C 1.4724(3) 0.2685(2) 0.1080(2) 0.0227(9) Uani 1 1 d .
H18A H 1.4690 0.2496 0.0571 0.027 Uiso 1 1 calc R
C19 C 1.5998(4) 0.0447(3) 0.0633(3) 0.0350(12) Uani 1 1 d .
H19A H 1.6133 0.0314 0.0149 0.042 Uiso 1 1 calc R
C20 C 1.5462(4) 0.1097(3) 0.0749(3) 0.0336(12) Uani 1 1 d .
H20A H 1.5233 0.1393 0.0348 0.040 Uiso 1 1 calc R
C21 C 1.5261(3) 0.1317(2) 0.1454(2) 0.0230(10) Uani 1 1 d .
C22 C 1.5585(4) 0.0833(3) 0.2017(3) 0.0295(11) Uani 1 1 d .
H22A H 1.5444 0.0947 0.2505 0.035 Uiso 1 1 calc R
C23 C 1.6111(4) 0.0192(3) 0.1858(3) 0.0308(11) Uani 1 1 d .
H23A H 1.6324 -0.0125 0.2247 0.037 Uiso 1 1 calc R
C24 C 1.4686(3) 0.2016(2) 0.1614(2) 0.0231(10) Uani 1 1 d .
H24A H 1.4887 0.2179 0.2121 0.028 Uiso 1 1 calc R
C25 C 0.8471(4) 0.1560(3) 0.3837(3) 0.0329(12) Uani 1 1 d .
C26 C 0.7362(4) 0.1905(3) 0.3823(3) 0.0299(11) Uani 1 1 d .
C27 C 0.7337(4) 0.2658(3) 0.3737(3) 0.0461(14) Uani 1 1 d .
H27A H 0.7994 0.2915 0.3707 0.055 Uiso 1 1 calc R
C28 C 0.6362(4) 0.3054(3) 0.3693(3) 0.0458(14) Uani 1 1 d .
H28A H 0.6378 0.3566 0.3622 0.055 Uiso 1 1 calc R
C29 C 0.5392(4) 0.2708(3) 0.3750(3) 0.0284(11) Uani 1 1 d .
C30 C 0.5366(3) 0.1932(3) 0.3859(2) 0.0252(10) Uani 1 1 d .
C31 C 0.4374(4) 0.1559(3) 0.3937(3) 0.0314(11) Uani 1 1 d .
H31A H 0.3722 0.1826 0.3902 0.038 Uiso 1 1 calc R
C32 C 0.4343(4) 0.0820(3) 0.4060(3) 0.0404(13) Uani 1 1 d .
H32A H 0.3677 0.0580 0.4116 0.048 Uiso 1 1 calc R
C33 C 0.5318(4) 0.0420(3) 0.4104(3) 0.0405(13) Uani 1 1 d .
H33A H 0.5297 -0.0089 0.4194 0.049 Uiso 1 1 calc R
C34 C 0.6289(4) 0.0750(3) 0.4019(3) 0.0323(11) Uani 1 1 d .
H34A H 0.6925 0.0465 0.4045 0.039 Uiso 1 1 calc R
C35 C 0.6361(3) 0.1517(3) 0.3894(2) 0.0247(10) Uani 1 1 d .
C36 C 0.4379(4) 0.3174(3) 0.3657(3) 0.0290(11) Uani 1 1 d .
C37 C 0.1946(5) 0.4421(4) 0.5285(4) 0.0607(18) Uani 1 1 d D
C38 C 0.1085(5) 0.4713(3) 0.5789(4) 0.0533(5) Uani 1 1 d D
C39 C 0.1260(5) 0.5404(3) 0.6054(4) 0.0533(5) Uani 1 1 d .
H39A H 0.1873 0.5668 0.5916 0.064 Uiso 1 1 calc R
C40 C 0.0550(5) 0.5731(3) 0.6525(4) 0.0533(5) Uani 1 1 d .
H40A H 0.0671 0.6221 0.6676 0.064 Uiso 1 1 calc R
C41 C -0.0313(5) 0.5359(3) 0.6773(4) 0.0533(5) Uani 1 1 d .
C42 C -0.1323(5) 0.4199(3) 0.6869(4) 0.0533(5) Uani 1 1 d .
H42A H -0.1756 0.4408 0.7224 0.064 Uiso 1 1 calc R
C43 C -0.0502(5) 0.4619(3) 0.6560(4) 0.0533(5) Uani 1 1 d .
C44 C -0.1487(5) 0.3483(3) 0.6650(4) 0.0533(5) Uani 1 1 d .
H44A H -0.2019 0.3192 0.6860 0.064 Uiso 1 1 calc R
C45 C -0.0832(5) 0.3187(3) 0.6096(4) 0.0533(5) Uani 1 1 d .
H45A H -0.0977 0.2709 0.5920 0.064 Uiso 1 1 calc R
C46 C -0.0034(5) 0.3565(3) 0.5826(4) 0.0533(5) Uani 1 1 d .
H46A H 0.0403 0.3340 0.5484 0.064 Uiso 1 1 calc R
C47 C 0.0181(5) 0.4296(3) 0.6037(4) 0.0533(5) Uani 1 1 d .
C48 C -0.1064(4) 0.5766(3) 0.7249(3) 0.0338(12) Uani 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
O3 Zn1 O1 98.46(13) . .
O3 Zn1 N2 102.51(14) . 4_566
O1 Zn1 N2 120.80(15) . 4_566
O3 Zn1 N1 102.31(14) . .
O1 Zn1 N1 128.56(14) . .
N2 Zn1 N1 99.76(14) 4_566 .
O3 Zn1 O2 158.51(12) . .
O1 Zn1 O2 60.22(13) . .
N2 Zn1 O2 91.96(14) 4_566 .
N1 Zn1 O2 90.60(14) . .
O3 Zn1 C25 128.76(15) . .
O1 Zn1 C25 30.39(15) . .
N2 Zn1 C25 108.74(16) 4_566 .
N1 Zn1 C25 110.90(15) . .
O2 Zn1 C25 29.84(14) . .
O9 Zn2 O4 114.37(14) 3_566 .
O9 Zn2 O6 104.30(19) 3_566 .
O4 Zn2 O6 112.50(16) . .
O9 Zn2 N4 100.50(16) 3_566 2_755
O4 Zn2 N4 106.43(14) . 2_755
O6 Zn2 N4 118.4(2) . 2_755
C25 O1 Zn1 95.9(3) . .
C25 O2 Zn1 84.1(3) . .
Zn1 O3 HW1 118.7 . .
Zn1 O3 HW2 112.9 . .
HW1 O3 HW2 111.1 . .
C36 O4 Zn2 108.5(3) . .
C37 O6 Zn2 110.4(5) . .
C48 O9 Zn2 136.8(3) . 3_566
C1 N1 C5 116.9(4) . .
C1 N1 Zn1 119.9(3) . .
C5 N1 Zn1 122.3(3) . .
C7 N2 C11 116.8(4) . .
C7 N2 Zn1 115.4(3) . 4_565
C11 N2 Zn1 127.4(3) . 4_565
C17 N3 C13 115.9(4) . .
C19 N4 C23 116.8(4) . .
C19 N4 Zn2 123.0(3) . 2_745
C23 N4 Zn2 120.0(3) . 2_745
N1 C1 C2 123.2(4) . .
N1 C1 H1A 118.4 . .
C2 C1 H1A 118.4 . .
C1 C2 C3 119.7(4) . .
C1 C2 H2A 120.2 . .
C3 C2 H2A 120.2 . .
C4 C3 C2 117.4(4) . .
C4 C3 C6 122.6(4) . .
C2 C3 C6 119.9(4) . .
C3 C4 C5 119.6(4) . .
C3 C4 H4B 120.2 . .
C5 C4 H4B 120.2 . .
N1 C5 C4 123.2(4) . .
N1 C5 H5A 118.4 . .
C4 C5 H5A 118.4 . .
C3 C6 C12 121.2(4) . .
C3 C6 C24 123.1(4) . .
C12 C6 C24 88.0(3) . .
C3 C6 H6A 107.5 . .
C12 C6 H6A 107.5 . .
C24 C6 H6A 107.5 . .
N2 C7 C8 123.5(5) . .
N2 C7 H7A 118.2 . .
C8 C7 H7A 118.2 . .
C7 C8 C9 120.5(5) . .
C7 C8 H8A 119.7 . .
C9 C8 H8A 119.7 . .
C10 C9 C8 116.0(4) . .
C10 C9 C12 122.9(4) . .
C8 C9 C12 121.1(4) . .
C9 C10 C11 120.5(4) . .
C9 C10 H10A 119.8 . .
C11 C10 H10A 119.8 . .
N2 C11 C10 122.7(4) . .
N2 C11 H11A 118.7 . .
C10 C11 H11A 118.7 . .
C9 C12 C6 117.4(4) . .
C9 C12 C18 120.4(4) . .
C6 C12 C18 86.8(3) . .
C9 C12 H12A 110.1 . .
C6 C12 H12A 110.1 . .
C18 C12 H12A 110.1 . .
N3 C13 C14 124.0(5) . .
N3 C13 H13A 118.0 . .
C14 C13 H13A 118.0 . .
C15 C14 C13 119.5(5) . .
C15 C14 H14A 120.2 . .
C13 C14 H14A 120.2 . .
C14 C15 C16 116.4(4) . .
C14 C15 C18 123.1(4) . .
C16 C15 C18 120.4(4) . .
C17 C16 C15 120.4(5) . .
C17 C16 H16A 119.8 . .
C15 C16 H16A 119.8 . .
N3 C17 C16 123.7(5) . .
N3 C17 H17A 118.2 . .
C16 C17 H17A 118.2 . .
C15 C18 C24 118.0(4) . .
C15 C18 C12 124.3(4) . .
C24 C18 C12 87.5(3) . .
C15 C18 H18A 108.4 . .
C24 C18 H18A 108.4 . .
C12 C18 H18A 108.4 . .
N4 C19 C20 123.3(4) . .
N4 C19 H19A 118.4 . .
C20 C19 H19A 118.4 . .
C19 C20 C21 120.2(4) . .
C19 C20 H20A 119.9 . .
C21 C20 H20A 119.9 . .
C20 C21 C22 116.5(4) . .
C20 C21 C24 122.7(4) . .
C22 C21 C24 120.8(4) . .
C23 C22 C21 119.9(4) . .
C23 C22 H22A 120.0 . .
C21 C22 H22A 120.0 . .
N4 C23 C22 123.2(4) . .
N4 C23 H23A 118.4 . .
C22 C23 H23A 118.4 . .
C21 C24 C18 120.7(4) . .
C21 C24 C6 118.6(4) . .
C18 C24 C6 86.1(3) . .
C21 C24 H24A 109.8 . .
C18 C24 H24A 109.8 . .
C6 C24 H24A 109.8 . .
O2 C25 O1 119.8(4) . .
O2 C25 C26 118.2(5) . .
O1 C25 C26 122.0(4) . .
O2 C25 Zn1 66.1(3) . .
O1 C25 Zn1 53.7(2) . .
C26 C25 Zn1 175.2(4) . .
C27 C26 C35 118.9(4) . .
C27 C26 C25 115.5(4) . .
C35 C26 C25 125.6(4) . .
C26 C27 C28 122.0(5) . .
C26 C27 H27A 119.0 . .
C28 C27 H27A 119.0 . .
C29 C28 C27 121.1(5) . .
C29 C28 H28A 119.4 . .
C27 C28 H28A 119.4 . .
C28 C29 C30 119.5(4) . .
C28 C29 C36 117.4(4) . .
C30 C29 C36 123.0(4) . .
C31 C30 C29 121.0(4) . .
C31 C30 C35 119.1(4) . .
C29 C30 C35 119.9(4) . .
C32 C31 C30 121.4(4) . .
C32 C31 H31A 119.3 . .
C30 C31 H31A 119.3 . .
C31 C32 C33 119.2(5) . .
C31 C32 H32A 120.4 . .
C33 C32 H32A 120.4 . .
C34 C33 C32 121.7(5) . .
C34 C33 H33A 119.2 . .
C32 C33 H33A 119.2 . .
C33 C34 C35 121.1(4) . .
C33 C34 H34A 119.4 . .
C35 C34 H34A 119.4 . .
C34 C35 C26 124.0(4) . .
C34 C35 C30 117.5(4) . .
C26 C35 C30 118.5(4) . .
O5 C36 O4 124.2(4) . .
O5 C36 C29 117.5(4) . .
O4 C36 C29 118.2(4) . .
O6 C37 O7 126.6(7) . .
O6 C37 C38 115.8(6) . .
O7 C37 C38 117.6(7) . .
C39 C38 C47 119.0(6) . .
C39 C38 C37 115.5(6) . .
C47 C38 C37 125.4(6) . .
C38 C39 C40 121.4(6) . .
C38 C39 H39A 119.3 . .
C40 C39 H39A 119.3 . .
C41 C40 C39 121.6(6) . .
C41 C40 H40A 119.2 . .
C39 C40 H40A 119.2 . .
C40 C41 C43 120.1(6) . .
C40 C41 C48 117.9(5) . .
C43 C41 C48 122.0(5) . .
C44 C42 C43 119.6(6) . .
C44 C42 H42A 120.2 . .
C43 C42 H42A 120.2 . .
C42 C43 C41 121.0(6) . .
C42 C43 C47 120.4(6) . .
C41 C43 C47 118.5(6) . .
C42 C44 C45 118.8(6) . .
C42 C44 H44A 120.6 . .
C45 C44 H44A 120.6 . .
C46 C45 C44 122.0(6) . .
C46 C45 H45A 119.0 . .
C44 C45 H45A 119.0 . .
C45 C46 C47 121.6(6) . .
C45 C46 H46A 119.2 . .
C47 C46 H46A 119.2 . .
C46 C47 C38 123.3(6) . .
C46 C47 C43 117.4(6) . .
C38 C47 C43 119.1(6) . .
O8 C48 O9 120.5(5) . .
O8 C48 C41 121.0(5) . .
O9 C48 C41 118.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.997(3) .
Zn1 O1 2.024(3) .
Zn1 N2 2.046(4) 4_566
Zn1 N1 2.053(4) .
Zn1 O2 2.295(4) .
Zn1 C25 2.497(5) .
Zn2 O9 1.969(3) 3_566
Zn2 O4 1.988(3) .
Zn2 O6 1.998(5) .
Zn2 N4 2.058(4) 2_755
O1 C25 1.270(6) .
O2 C25 1.249(6) .
O3 HW1 0.8499 .
O3 HW2 0.8500 .
O4 C36 1.273(6) .
O5 C36 1.236(6) .
O6 C37 1.223(8) .
O7 C37 1.250(8) .
O8 C48 1.240(6) .
O9 C48 1.262(6) .
O9 Zn2 1.969(3) 3_566
N1 C1 1.337(6) .
N1 C5 1.341(6) .
N2 C7 1.336(6) .
N2 C11 1.336(6) .
N2 Zn1 2.046(4) 4_565
N3 C17 1.328(7) .
N3 C13 1.330(7) .
N4 C19 1.336(6) .
N4 C23 1.342(6) .
N4 Zn2 2.058(4) 2_745
C1 C2 1.376(6) .
C1 H1A 0.9400 .
C2 C3 1.387(6) .
C2 H2A 0.9400 .
C3 C4 1.379(6) .
C3 C6 1.489(6) .
C4 C5 1.379(7) .
C4 H4B 0.9400 .
C5 H5A 0.9400 .
C6 C12 1.543(6) .
C6 C24 1.565(6) .
C6 H6A 0.9900 .
C7 C8 1.362(7) .
C7 H7A 0.9400 .
C8 C9 1.388(6) .
C8 H8A 0.9400 .
C9 C10 1.380(6) .
C9 C12 1.507(6) .
C10 C11 1.385(6) .
C10 H10A 0.9400 .
C11 H11A 0.9400 .
C12 C18 1.561(6) .
C12 H12A 0.9900 .
C13 C14 1.391(7) .
C13 H13A 0.9400 .
C14 C15 1.373(7) .
C14 H14A 0.9400 .
C15 C16 1.381(7) .
C15 C18 1.500(6) .
C16 C17 1.376(7) .
C16 H16A 0.9400 .
C17 H17A 0.9400 .
C18 C24 1.560(6) .
C18 H18A 0.9900 .
C19 C20 1.375(7) .
C19 H19A 0.9400 .
C20 C21 1.381(6) .
C20 H20A 0.9400 .
C21 C22 1.396(6) .
C21 C24 1.491(6) .
C22 C23 1.371(7) .
C22 H22A 0.9400 .
C23 H23A 0.9400 .
C24 H24A 0.9900 .
C25 C26 1.505(6) .
C26 C27 1.376(7) .
C26 C35 1.434(6) .
C27 C28 1.400(7) .
C27 H27A 0.9400 .
C28 C29 1.360(7) .
C28 H28A 0.9400 .
C29 C30 1.424(7) .
C29 C36 1.511(6) .
C30 C31 1.413(6) .
C30 C35 1.438(6) .
C31 C32 1.361(7) .
C31 H31A 0.9400 .
C32 C33 1.403(7) .
C32 H32A 0.9400 .
C33 C34 1.357(7) .
C33 H33A 0.9400 .
C34 C35 1.415(7) .
C34 H34A 0.9400 .
C37 C38 1.535(8) .
C38 C39 1.359(8) .
C38 C47 1.441(8) .
C39 C40 1.393(8) .
C39 H39A 0.9400 .
C40 C41 1.359(8) .
C40 H40A 0.9400 .
C41 C43 1.415(8) .
C41 C48 1.498(8) .
C42 C44 1.371(8) .
C42 C43 1.410(8) .
C42 H42A 0.9400 .
C43 C47 1.433(8) .
C44 C45 1.431(8) .
C44 H44A 0.9400 .
C45 C46 1.318(8) .
C45 H45A 0.9400 .
C46 C47 1.402(9) .
C46 H46A 0.9400 .
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
O3 HW1 N3 0.85 1.94 2.776(5) 168.0 2_845
O3 HW2 O8 0.85 1.73 2.575(5) 173.6 4_665
