#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:31:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179635 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/99/4509965.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_4509965
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 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.367(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0577(18)
_cell_length_b                   15.9369(15)
_cell_length_c                   16.9495(15)
_cell_measurement_reflns_used    3305
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.8460
_cell_measurement_theta_min      3.2710
_cell_volume                     4092.1(8)
_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 10.4692
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1422
_diffrn_reflns_av_sigmaI/netI    0.2307
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31765
_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    1.238
_exptl_absorpt_correction_T_max  0.3500
_exptl_absorpt_correction_T_min  0.2155
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         7192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.0693
_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)+(0.0325P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                4231
_reflns_number_total             9974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4014416_si_002.cif
_cod_data_source_block           3
_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_cell_volume        4092.1(7)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4509965
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Zn1 Zn 0.47649(5) 0.61569(4) 1.65237(3) 0.0306(2) Uani 1 1 d .
Zn2 Zn 0.70493(5) 0.40903(5) 1.64573(4) 0.0345(2) Uani 1 1 d .
O1 O 0.5581(3) 0.6275(3) 1.5891(2) 0.0354(10) Uani 1 1 d .
O2 O 0.6331(3) 0.5141(3) 1.6487(2) 0.0360(10) Uani 1 1 d .
O3 O 0.6387(3) 0.4271(3) 1.5099(2) 0.0426(12) Uani 1 1 d .
O4 O 0.6048(2) 0.4791(2) 1.3821(2) 0.0348(10) Uani 1 1 d .
O5 O 0.8393(4) 0.4868(4) 1.6642(3) 0.103(2) Uani 1 1 d .
H5W1 H 0.8573 0.5261 1.6997 0.124 Uiso 1 1 d R
H5W2 H 0.8772 0.4694 1.6430 0.124 Uiso 1 1 d R
O6 O 0.5189(3) 0.6014(3) 1.7731(2) 0.0426(12) Uani 1 1 d .
O7 O 0.6304(3) 0.6816(3) 1.7727(2) 0.0585(14) Uani 1 1 d .
O8 O 0.7343(3) 0.8179(3) 1.8928(2) 0.0444(11) Uani 1 1 d .
O9 O 0.5919(3) 0.8480(3) 1.8625(3) 0.0565(13) Uani 1 1 d .
N1 N 0.7642(3) 0.4106(3) 1.7787(3) 0.0329(12) Uani 1 1 d .
N2 N 0.9258(3) 0.7654(3) 2.1337(3) 0.0304(12) Uani 1 1 d .
N3 N 0.8078(6) 0.4095(5) 2.3707(4) 0.0929(14) Uani 1 1 d .
N4 N 1.1071(3) 0.1810(3) 2.1468(2) 0.0296(12) Uani 1 1 d .
C1 C 0.7350(4) 0.4628(4) 1.8239(3) 0.0422(18) Uani 1 1 d .
H1A H 0.6833 0.4934 1.7970 0.051 Uiso 1 1 calc R
C2 C 0.7766(4) 0.4752(4) 1.9094(3) 0.0376(16) Uani 1 1 d .
H2A H 0.7530 0.5132 1.9388 0.045 Uiso 1 1 calc R
C3 C 0.8527(4) 0.4313(4) 1.9507(3) 0.0329(15) Uani 1 1 d .
C4 C 0.8817(4) 0.3745(4) 1.9041(3) 0.0397(16) Uani 1 1 d .
H4A H 0.9324 0.3421 1.9299 0.048 Uiso 1 1 calc R
C5 C 0.8363(4) 0.3650(4) 1.8194(3) 0.0373(16) Uani 1 1 d .
H5A H 0.8567 0.3252 1.7892 0.045 Uiso 1 1 calc R
C6 C 0.9024(4) 0.4447(4) 2.0421(3) 0.0293(14) Uani 1 1 d .
H6A H 0.9631 0.4630 2.0481 0.035 Uiso 1 1 calc R
C7 C 0.9372(4) 0.7132(4) 2.1976(3) 0.0401(17) Uani 1 1 d .
H7A H 0.9580 0.7354 2.2520 0.048 Uiso 1 1 calc R
C8 C 0.9205(4) 0.6291(4) 2.1887(3) 0.0443(18) Uani 1 1 d .
H8A H 0.9311 0.5953 2.2365 0.053 Uiso 1 1 calc R
C9 C 0.8880(4) 0.5929(4) 2.1101(3) 0.0293(14) Uani 1 1 d .
C10 C 0.8745(4) 0.6475(4) 2.0434(3) 0.0423(18) Uani 1 1 d .
H10A H 0.8519 0.6268 1.9884 0.051 Uiso 1 1 calc R
C11 C 0.8935(4) 0.7310(4) 2.0565(3) 0.0385(16) Uani 1 1 d .
H11A H 0.8838 0.7661 2.0098 0.046 Uiso 1 1 calc R
C12 C 0.8671(4) 0.5014(4) 2.0984(3) 0.0323(15) Uani 1 1 d .
H12A H 0.8025 0.4935 2.0830 0.039 Uiso 1 1 calc R
C13 C 0.8918(7) 0.4220(6) 2.3880(5) 0.0929(14) Uani 1 1 d .
H13A H 0.9285 0.4242 2.4442 0.111 Uiso 1 1 calc R
C14 C 0.9299(7) 0.4324(6) 2.3234(5) 0.0929(14) Uani 1 1 d .
H14 H 0.9906 0.4435 2.3375 0.111 Uiso 1 1 calc R
C15 C 0.8775(7) 0.4262(6) 2.2401(5) 0.0929(14) Uani 1 1 d .
C16 C 0.7913(7) 0.4089(6) 2.2261(5) 0.0929(14) Uani 1 1 d .
H16A H 0.7529 0.4017 2.1710 0.111 Uiso 1 1 calc R
C17 C 0.7575(7) 0.4013(5) 2.2953(5) 0.0929(14) Uani 1 1 d .
H17A H 0.6972 0.3901 2.2842 0.111 Uiso 1 1 calc R
C18 C 0.9153(4) 0.4410(4) 2.1727(3) 0.0369(16) Uani 1 1 d .
H18A H 0.9776 0.4586 2.1978 0.044 Uiso 1 1 calc R
C19 C 1.0206(4) 0.1629(4) 2.1198(3) 0.0387(16) Uani 1 1 d .
H19A H 1.0035 0.1066 2.1091 0.046 Uiso 1 1 calc R
C20 C 0.9560(4) 0.2227(4) 2.1070(3) 0.0379(16) Uani 1 1 d .
H20A H 0.8964 0.2065 2.0874 0.046 Uiso 1 1 calc R
C21 C 0.9775(4) 0.3053(4) 2.1224(3) 0.0275(14) Uani 1 1 d .
C22 C 1.0673(4) 0.3237(4) 2.1532(3) 0.0385(16) Uani 1 1 d .
H22A H 1.0859 0.3794 2.1665 0.046 Uiso 1 1 calc R
C23 C 1.1287(4) 0.2615(4) 2.1644(3) 0.0367(16) Uani 1 1 d .
H23A H 1.1888 0.2760 2.1853 0.044 Uiso 1 1 calc R
C24 C 0.9084(4) 0.3717(4) 2.1053(3) 0.0319(15) Uani 1 1 d .
H24A H 0.8498 0.3444 2.0909 0.038 Uiso 1 1 calc R
C25 C 0.6227(4) 0.5777(4) 1.6034(3) 0.0279(15) Uani 1 1 d .
C26 C 0.6901(4) 0.6035(4) 1.5633(3) 0.0265(14) Uani 1 1 d .
C27 C 0.7415(4) 0.6737(4) 1.5932(3) 0.0355(16) Uani 1 1 d .
H27A H 0.7349 0.7033 1.6388 0.043 Uiso 1 1 calc R
C28 C 0.8032(4) 0.7018(4) 1.5567(4) 0.0431(17) Uani 1 1 d .
C29 C 0.8587(5) 0.7711(5) 1.5892(4) 0.062(2) Uani 1 1 d .
H29A H 0.8558 0.7984 1.6373 0.075 Uiso 1 1 calc R
C30 C 0.9158(6) 0.7985(6) 1.5519(5) 0.086(3) Uani 1 1 d .
H30A H 0.9511 0.8457 1.5732 0.103 Uiso 1 1 calc R
C31 C 0.9230(6) 0.7572(6) 1.4815(6) 0.088(3) Uani 1 1 d .
H31A H 0.9633 0.7765 1.4562 0.105 Uiso 1 1 calc R
C32 C 0.8716(5) 0.6888(5) 1.4497(5) 0.066(2) Uani 1 1 d .
H32A H 0.8772 0.6611 1.4027 0.079 Uiso 1 1 calc R
C33 C 0.8101(4) 0.6593(4) 1.4866(4) 0.0431(17) Uani 1 1 d .
C34 C 0.7564(4) 0.5889(4) 1.4559(3) 0.0345(15) Uani 1 1 d .
H34A H 0.7601 0.5613 1.4082 0.041 Uiso 1 1 calc R
C35 C 0.6987(4) 0.5593(4) 1.4936(3) 0.0293(14) Uani 1 1 d .
C36 C 0.6445(4) 0.4827(4) 1.4610(3) 0.0284(14) Uani 1 1 d .
C37 C 0.5876(4) 0.6448(4) 1.8093(3) 0.0318(15) Uani 1 1 d .
C38 C 0.6121(4) 0.6519(4) 1.9029(3) 0.0292(14) Uani 1 1 d .
C39 C 0.5985(4) 0.5859(4) 1.9491(3) 0.0321(15) Uani 1 1 d .
H39A H 0.5754 0.5354 1.9220 0.039 Uiso 1 1 calc R
C40 C 0.6186(4) 0.5923(4) 2.0365(3) 0.0351(15) Uani 1 1 d .
C41 C 0.5996(4) 0.5270(5) 2.0850(4) 0.054(2) Uani 1 1 d .
H41A H 0.5787 0.4751 2.0599 0.064 Uiso 1 1 calc R
C42 C 0.6116(5) 0.5391(6) 2.1683(4) 0.061(2) Uani 1 1 d .
H42A H 0.5958 0.4967 2.1992 0.073 Uiso 1 1 calc R
C43 C 0.6465(5) 0.6128(6) 2.2063(4) 0.071(3) Uani 1 1 d .
H43A H 0.6549 0.6202 2.2634 0.085 Uiso 1 1 calc R
C44 C 0.6695(5) 0.6758(5) 2.1631(4) 0.063(2) Uani 1 1 d .
H44A H 0.6949 0.7253 2.1909 0.075 Uiso 1 1 calc R
C45 C 0.6553(4) 0.6671(5) 2.0761(3) 0.0417(17) Uani 1 1 d .
C46 C 0.6708(4) 0.7337(4) 2.0281(3) 0.0431(18) Uani 1 1 d .
H46A H 0.6968 0.7836 2.0547 0.052 Uiso 1 1 calc R
C47 C 0.6484(4) 0.7263(4) 1.9432(3) 0.0308(15) Uani 1 1 d .
C48 C 0.6581(4) 0.8038(4) 1.8947(3) 0.0332(15) 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
O6 Zn1 O4 100.99(16) . 3_668
O6 Zn1 O1 121.58(17) . .
O4 Zn1 O1 114.31(16) 3_668 .
O6 Zn1 N2 104.70(18) . 4_575
O4 Zn1 N2 118.55(18) 3_668 4_575
O1 Zn1 N2 97.49(18) . 4_575
O8 Zn2 O2 162.62(15) 2_648 .
O8 Zn2 N4 87.39(19) 2_648 4_565
O2 Zn2 N4 97.34(18) . 4_565
O8 Zn2 N1 105.15(18) 2_648 .
O2 Zn2 N1 91.24(17) . .
N4 Zn2 N1 94.05(17) 4_565 .
O8 Zn2 O3 82.61(16) 2_648 .
O2 Zn2 O3 80.70(15) . .
N4 Zn2 O3 89.71(16) 4_565 .
N1 Zn2 O3 171.49(18) . .
O8 Zn2 O5 84.39(19) 2_648 .
O2 Zn2 O5 93.63(18) . .
N4 Zn2 O5 166.56(18) 4_565 .
N1 Zn2 O5 77.93(19) . .
O3 Zn2 O5 99.73(17) . .
C25 O1 Zn1 119.3(4) . .
C25 O2 Zn2 127.7(4) . .
C36 O3 Zn2 132.3(4) . .
C36 O4 Zn1 113.6(4) . 3_668
Zn2 O5 H5W1 123.4 . .
Zn2 O5 H5W2 120.8 . .
H5W1 O5 H5W2 114.6 . .
C37 O6 Zn1 112.9(4) . .
C48 O8 Zn2 137.1(4) . 2_658
C1 N1 C5 117.0(5) . .
C1 N1 Zn2 120.1(4) . .
C5 N1 Zn2 122.7(4) . .
C7 N2 C11 116.1(5) . .
C7 N2 Zn1 120.9(4) . 4_676
C11 N2 Zn1 122.0(4) . 4_676
C17 N3 C13 120.6(9) . .
C23 N4 C19 116.4(5) . .
C23 N4 Zn2 120.7(4) . 4_666
C19 N4 Zn2 122.4(4) . 4_666
N1 C1 C2 123.6(6) . .
N1 C1 H1A 118.2 . .
C2 C1 H1A 118.2 . .
C3 C2 C1 119.6(6) . .
C3 C2 H2A 120.2 . .
C1 C2 H2A 120.2 . .
C4 C3 C2 116.9(5) . .
C4 C3 C6 121.2(5) . .
C2 C3 C6 121.8(5) . .
C3 C4 C5 120.2(6) . .
C3 C4 H4A 119.9 . .
C5 C4 H4A 119.9 . .
N1 C5 C4 122.6(5) . .
N1 C5 H5A 118.7 . .
C4 C5 H5A 118.7 . .
C3 C6 C12 122.6(5) . .
C3 C6 C24 119.4(5) . .
C12 C6 C24 87.9(4) . .
C3 C6 H6A 108.3 . .
C12 C6 H6A 108.3 . .
C24 C6 H6A 108.3 . .
N2 C7 C8 123.7(5) . .
N2 C7 H7A 118.1 . .
C8 C7 H7A 118.1 . .
C7 C8 C9 120.8(5) . .
C7 C8 H8A 119.6 . .
C9 C8 H8A 119.6 . .
C8 C9 C10 115.5(6) . .
C8 C9 C12 122.0(5) . .
C10 C9 C12 122.5(5) . .
C11 C10 C9 120.8(5) . .
C11 C10 H10A 119.6 . .
C9 C10 H10A 119.6 . .
N2 C11 C10 123.0(5) . .
N2 C11 H11A 118.5 . .
C10 C11 H11A 118.5 . .
C9 C12 C6 122.5(5) . .
C9 C12 C18 117.6(5) . .
C6 C12 C18 87.3(4) . .
C9 C12 H12A 109.2 . .
C6 C12 H12A 109.2 . .
C18 C12 H12A 109.2 . .
N3 C13 C14 121.5(9) . .
N3 C13 H13A 119.3 . .
C14 C13 H13A 119.3 . .
C15 C14 C13 120.2(10) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C16 C15 C14 115.6(9) . .
C16 C15 C18 123.7(9) . .
C14 C15 C18 120.7(9) . .
C15 C16 C17 120.6(9) . .
C15 C16 H16A 119.7 . .
C17 C16 H16A 119.7 . .
N3 C17 C16 121.4(10) . .
N3 C17 H17A 119.3 . .
C16 C17 H17A 119.3 . .
C15 C18 C24 120.2(6) . .
C15 C18 C12 119.9(6) . .
C24 C18 C12 87.1(4) . .
C15 C18 H18A 109.2 . .
C24 C18 H18A 109.2 . .
C12 C18 H18A 109.2 . .
N4 C19 C20 123.3(6) . .
N4 C19 H19A 118.4 . .
C20 C19 H19A 118.4 . .
C21 C20 C19 120.6(6) . .
C21 C20 H20A 119.7 . .
C19 C20 H20A 119.7 . .
C20 C21 C22 116.1(6) . .
C20 C21 C24 121.6(5) . .
C22 C21 C24 122.3(5) . .
C23 C22 C21 120.6(6) . .
C23 C22 H22A 119.7 . .
C21 C22 H22A 119.7 . .
N4 C23 C22 122.9(6) . .
N4 C23 H23A 118.5 . .
C22 C23 H23A 118.5 . .
C21 C24 C6 122.3(5) . .
C21 C24 C18 119.4(4) . .
C6 C24 C18 87.0(4) . .
C21 C24 H24A 108.7 . .
C6 C24 H24A 108.7 . .
C18 C24 H24A 108.7 . .
O2 C25 O1 124.1(6) . .
O2 C25 C26 121.7(6) . .
O1 C25 C26 114.1(5) . .
C27 C26 C35 119.7(5) . .
C27 C26 C25 118.9(5) . .
C35 C26 C25 121.3(5) . .
C26 C27 C28 121.2(5) . .
C26 C27 H27A 119.4 . .
C28 C27 H27A 119.4 . .
C33 C28 C27 119.0(6) . .
C33 C28 C29 119.4(6) . .
C27 C28 C29 121.6(6) . .
C30 C29 C28 120.7(7) . .
C30 C29 H29A 119.7 . .
C28 C29 H29A 119.7 . .
C29 C30 C31 120.5(8) . .
C29 C30 H30A 119.7 . .
C31 C30 H30A 119.7 . .
C32 C31 C30 120.2(7) . .
C32 C31 H31A 119.9 . .
C30 C31 H31A 119.9 . .
C31 C32 C33 120.6(7) . .
C31 C32 H32A 119.7 . .
C33 C32 H32A 119.7 . .
C28 C33 C34 119.1(6) . .
C28 C33 C32 118.5(6) . .
C34 C33 C32 122.4(6) . .
C35 C34 C33 121.9(6) . .
C35 C34 H34A 119.0 . .
C33 C34 H34A 119.0 . .
C34 C35 C26 118.9(5) . .
C34 C35 C36 120.6(5) . .
C26 C35 C36 120.4(5) . .
O3 C36 O4 123.1(5) . .
O3 C36 C35 120.1(4) . .
O4 C36 C35 116.8(5) . .
O7 C37 O6 124.0(5) . .
O7 C37 C38 120.5(6) . .
O6 C37 C38 115.4(5) . .
C39 C38 C47 119.5(5) . .
C39 C38 C37 120.5(5) . .
C47 C38 C37 120.0(5) . .
C38 C39 C40 121.3(6) . .
C38 C39 H39A 119.3 . .
C40 C39 H39A 119.3 . .
C45 C40 C39 118.6(6) . .
C45 C40 C41 118.9(5) . .
C39 C40 C41 122.4(6) . .
C42 C41 C40 120.5(7) . .
C42 C41 H41A 119.8 . .
C40 C41 H41A 119.8 . .
C43 C42 C41 120.0(7) . .
C43 C42 H42A 120.0 . .
C41 C42 H42A 120.0 . .
C44 C43 C42 121.4(7) . .
C44 C43 H43A 119.3 . .
C42 C43 H43A 119.3 . .
C43 C44 C45 120.4(7) . .
C43 C44 H44A 119.8 . .
C45 C44 H44A 119.8 . .
C40 C45 C46 119.5(5) . .
C40 C45 C44 118.6(6) . .
C46 C45 C44 121.8(6) . .
C47 C46 C45 120.5(6) . .
C47 C46 H46A 119.8 . .
C45 C46 H46A 119.8 . .
C46 C47 C38 120.6(5) . .
C46 C47 C48 117.5(5) . .
C38 C47 C48 121.7(4) . .
O9 C48 O8 126.1(6) . .
O9 C48 C47 118.1(6) . .
O8 C48 C47 115.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 1.944(3) .
Zn1 O4 1.955(4) 3_668
Zn1 O1 1.958(4) .
Zn1 N2 2.046(5) 4_575
Zn2 O8 1.977(4) 2_648
Zn2 O2 2.044(4) .
Zn2 N4 2.132(5) 4_565
Zn2 N1 2.136(4) .
Zn2 O3 2.211(3) .
Zn2 O5 2.417(6) .
O1 C25 1.264(7) .
O2 C25 1.249(6) .
O3 C36 1.238(6) .
O4 C36 1.278(5) .
O4 Zn1 1.955(4) 3_668
O5 H5W1 0.8499 .
O5 H5W2 0.8501 .
O6 C37 1.275(7) .
O7 C37 1.218(7) .
O8 C48 1.254(7) .
O8 Zn2 1.977(4) 2_658
O9 C48 1.241(7) .
N1 C1 1.318(7) .
N1 C5 1.348(7) .
N2 C7 1.329(7) .
N2 C11 1.352(6) .
N2 Zn1 2.046(5) 4_676
N3 C17 1.272(10) .
N3 C13 1.298(11) .
N4 C23 1.338(7) .
N4 C19 1.341(7) .
N4 Zn2 2.132(5) 4_666
C1 C2 1.395(7) .
C1 H1A 0.9400 .
C2 C3 1.380(8) .
C2 H2A 0.9400 .
C3 C4 1.379(8) .
C3 C6 1.505(7) .
C4 C5 1.386(7) .
C4 H4A 0.9400 .
C5 H5A 0.9400 .
C6 C12 1.551(7) .
C6 C24 1.563(8) .
C6 H6A 0.9900 .
C7 C8 1.366(8) .
C7 H7A 0.9400 .
C8 C9 1.384(7) .
C8 H8A 0.9400 .
C9 C10 1.385(7) .
C9 C12 1.495(8) .
C10 C11 1.367(8) .
C10 H10A 0.9400 .
C11 H11A 0.9400 .
C12 C18 1.570(7) .
C12 H12A 0.9900 .
C13 C14 1.429(11) .
C13 H13A 0.9400 .
C14 C15 1.387(11) .
C14 H14 0.9400 .
C15 C16 1.354(12) .
C15 C18 1.478(10) .
C16 C17 1.453(10) .
C16 H16A 0.9400 .
C17 H17A 0.9400 .
C18 C24 1.567(8) .
C18 H18A 0.9900 .
C19 C20 1.371(8) .
C19 H19A 0.9400 .
C20 C21 1.364(8) .
C20 H20A 0.9400 .
C21 C22 1.393(8) .
C21 C24 1.492(8) .
C22 C23 1.365(8) .
C22 H22A 0.9400 .
C23 H23A 0.9400 .
C24 H24A 0.9900 .
C25 C26 1.513(8) .
C26 C27 1.383(8) .
C26 C35 1.421(7) .
C27 C28 1.404(8) .
C27 H27A 0.9400 .
C28 C33 1.405(8) .
C28 C29 1.410(9) .
C29 C30 1.348(10) .
C29 H29A 0.9400 .
C30 C31 1.399(10) .
C30 H30A 0.9400 .
C31 C32 1.365(10) .
C31 H31A 0.9400 .
C32 C33 1.413(9) .
C32 H32A 0.9400 .
C33 C34 1.405(8) .
C34 C35 1.371(8) .
C34 H34A 0.9400 .
C35 C36 1.494(8) .
C37 C38 1.507(7) .
C38 C39 1.372(8) .
C38 C47 1.395(8) .
C39 C40 1.411(7) .
C39 H39A 0.9400 .
C40 C45 1.399(9) .
C40 C41 1.420(9) .
C41 C42 1.374(8) .
C41 H41A 0.9400 .
C42 C43 1.367(10) .
C42 H42A 0.9400 .
C43 C44 1.363(10) .
C43 H43A 0.9400 .
C44 C45 1.421(8) .
C44 H44A 0.9400 .
C45 C46 1.409(8) .
C46 C47 1.368(7) .
C46 H46A 0.9400 .
C47 C48 1.521(8) .
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 H5W2 O9 0.85 2.01 2.580(7) 123.8 2_648
