#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:31:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180438 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/07/7210702.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_7210702
loop_
_publ_author_name
'He, Xiang'
'Lu, Xiao-Peng'
'Ju, Zhan-Feng'
'Li, Chun-Ju'
'Zhang, Qi-Kai'
'Li, Ming-Xing'
_publ_section_title
;
 Syntheses, structures, and photoluminescent properties of ten
 metal--organic frameworks constructed by a flexible tetracarboxylate
 ligand
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2731
_journal_paper_doi               10.1039/c3ce26864k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C96 H66 N4 O30 Zn2'
_chemical_formula_weight         1886.27
_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                104.543(16)
_cell_angle_beta                 93.056(14)
_cell_angle_gamma                101.711(14)
_cell_formula_units_Z            1
_cell_length_a                   8.792(9)
_cell_length_b                   15.468(16)
_cell_length_c                   15.983(17)
_cell_measurement_temperature    296(2)
_cell_volume                     2048(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0967
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8769
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.9502
_exptl_absorpt_correction_T_min  0.9383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0039(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         6615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1694
_reflns_number_gt                4298
_reflns_number_total             6615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26864k.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210702
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
Zn1 Zn 0.89500(7) 0.01105(4) 0.27152(3) 0.0321(2) Uani 1 1 d .
O1 O 0.9369(4) 0.1562(2) 0.2355(2) 0.0439(9) Uani 1 1 d .
N1 N 0.8817(5) -0.0470(3) 0.1314(2) 0.0360(10) Uani 1 1 d .
N2 N 1.1177(5) -0.0154(2) 0.2558(2) 0.0338(10) Uani 1 1 d .
C1 C 0.7137(6) 0.2206(3) 0.2358(3) 0.0315(11) Uani 1 1 d .
C2 C 0.5584(6) 0.2140(3) 0.2487(3) 0.0349(12) Uani 1 1 d .
H2A H 0.5014 0.1626 0.2647 0.042 Uiso 1 1 calc R
C3 C 0.4861(6) 0.2827(3) 0.2381(3) 0.0355(12) Uani 1 1 d .
C4 C 0.5678(6) 0.3577(3) 0.2156(3) 0.0373(12) Uani 1 1 d .
H4A H 0.5173 0.4045 0.2085 0.045 Uiso 1 1 calc R
C5 C 0.7240(6) 0.3646(3) 0.2034(3) 0.0343(12) Uani 1 1 d .
C6 C 0.7989(6) 0.2953(3) 0.2123(3) 0.0339(11) Uani 1 1 d .
H6A H 0.9054 0.2992 0.2026 0.041 Uiso 1 1 calc R
C7 C 0.9488(6) 0.4463(3) 0.1534(3) 0.0427(13) Uani 1 1 d .
H7A H 1.0130 0.4209 0.1897 0.051 Uiso 1 1 calc R
H7B H 1.0012 0.5111 0.1605 0.051 Uiso 1 1 calc R
C8 C 0.9414(6) 0.3943(3) 0.0600(3) 0.0356(12) Uani 1 1 d .
C9 C 0.8139(7) 0.3824(4) 0.0016(3) 0.0553(16) Uani 1 1 d .
H9A H 0.7243 0.4032 0.0214 0.066 Uiso 1 1 calc R
C10 C 0.8137(7) 0.3409(4) -0.0852(3) 0.0568(16) Uani 1 1 d .
H10A H 0.7237 0.3328 -0.1244 0.068 Uiso 1 1 calc R
C11 C 0.9417(6) 0.3109(3) -0.1161(3) 0.0368(12) Uani 1 1 d .
C12 C 1.0682(7) 0.3193(4) -0.0575(3) 0.0536(16) Uani 1 1 d .
H12A H 1.1560 0.2963 -0.0772 0.064 Uiso 1 1 calc R
C13 C 1.0680(6) 0.3610(4) 0.0303(3) 0.0494(15) Uani 1 1 d .
H13A H 1.1559 0.3666 0.0701 0.059 Uiso 1 1 calc R
C14 C 0.9422(7) 0.2694(3) -0.2101(3) 0.0494(15) Uani 1 1 d .
H14A H 0.9896 0.2154 -0.2191 0.059 Uiso 1 1 calc R
H14B H 0.8339 0.2492 -0.2393 0.059 Uiso 1 1 calc R
C15 C 1.0619(6) 0.3100(3) -0.3302(3) 0.0344(12) Uani 1 1 d .
C16 C 0.9876(6) 0.2282(3) -0.3874(3) 0.0345(12) Uani 1 1 d .
H16A H 0.9085 0.1871 -0.3695 0.041 Uiso 1 1 calc R
C17 C 1.0284(6) 0.2056(3) -0.4716(3) 0.0310(11) Uani 1 1 d .
C18 C 1.1441(6) 0.2648(3) -0.4976(3) 0.0342(12) Uani 1 1 d .
H18A H 1.1740 0.2485 -0.5547 0.041 Uiso 1 1 calc R
C19 C 1.2174(6) 0.3487(3) -0.4396(3) 0.0307(11) Uani 1 1 d .
C20 C 1.1745(6) 0.3713(3) -0.3566(3) 0.0339(12) Uani 1 1 d .
H20A H 1.2221 0.4289 -0.3174 0.041 Uiso 1 1 calc R
C21 C 0.3153(6) 0.2773(4) 0.2474(3) 0.0416(13) Uani 1 1 d .
C22 C 0.7963(6) 0.1476(3) 0.2463(3) 0.0340(12) Uani 1 1 d .
C23 C 0.9485(6) 0.1181(3) -0.5325(3) 0.0365(12) Uani 1 1 d .
C24 C 1.3412(6) 0.4142(3) -0.4657(3) 0.0353(12) Uani 1 1 d .
C25 C 0.7640(7) -0.0634(4) 0.0708(3) 0.0503(15) Uani 1 1 d .
H25A H 0.6700 -0.0462 0.0877 0.060 Uiso 1 1 calc R
C26 C 0.7705(8) -0.1051(4) -0.0173(4) 0.0630(18) Uani 1 1 d .
H26A H 0.6825 -0.1169 -0.0590 0.076 Uiso 1 1 calc R
C27 C 0.9047(9) -0.1277(4) -0.0411(4) 0.0636(18) Uani 1 1 d .
H27A H 0.9122 -0.1546 -0.1007 0.076 Uiso 1 1 calc R
C28 C 1.0337(7) -0.1122(4) 0.0204(3) 0.0491(15) Uani 1 1 d .
C29 C 1.1772(8) -0.1372(4) 0.0011(4) 0.0544(16) Uani 1 1 d .
H29A H 1.1899 -0.1655 -0.0573 0.065 Uiso 1 1 calc R
C30 C 1.2937(7) -0.1220(4) 0.0628(4) 0.0539(16) Uani 1 1 d .
H30A H 1.3884 -0.1390 0.0474 0.065 Uiso 1 1 calc R
C31 C 1.2805(7) -0.0809(3) 0.1515(4) 0.0446(14) Uani 1 1 d .
C32 C 1.3966(7) -0.0656(4) 0.2192(4) 0.0543(15) Uani 1 1 d .
H32A H 1.4931 -0.0821 0.2072 0.065 Uiso 1 1 calc R
C33 C 1.3738(7) -0.0272(4) 0.3027(4) 0.0546(15) Uani 1 1 d .
H33A H 1.4521 -0.0183 0.3493 0.066 Uiso 1 1 calc R
C34 C 1.2330(6) -0.0012(3) 0.3183(3) 0.0416(13) Uani 1 1 d .
H34A H 1.2187 0.0280 0.3763 0.050 Uiso 1 1 calc R
C35 C 1.1417(6) -0.0544(3) 0.1727(3) 0.0334(11) Uani 1 1 d .
C36 C 1.0135(6) -0.0712(3) 0.1070(3) 0.0366(12) Uani 1 1 d .
C37 C 0.5917(5) -0.2259(3) 0.3129(3) 0.0307(11) Uani 1 1 d .
C38 C 0.5964(6) -0.2809(3) 0.2312(3) 0.0331(11) Uani 1 1 d .
H38A H 0.6610 -0.2578 0.1923 0.040 Uiso 1 1 calc R
C39 C 0.5078(5) -0.3692(3) 0.2057(3) 0.0293(11) Uani 1 1 d .
C40 C 0.4105(6) -0.4035(3) 0.2612(3) 0.0329(11) Uani 1 1 d .
H40A H 0.3505 -0.4647 0.2435 0.040 Uiso 1 1 calc R
C41 C 0.4019(6) -0.3478(3) 0.3419(3) 0.0318(11) Uani 1 1 d .
C42 C 0.4943(6) -0.2582(3) 0.3689(3) 0.0331(11) Uani 1 1 d .
H42A H 0.4900 -0.2201 0.4251 0.040 Uiso 1 1 calc R
C43 C 0.2040(6) -0.4601(3) 0.3715(3) 0.0384(12) Uani 1 1 d .
H43A H 0.2632 -0.5088 0.3553 0.046 Uiso 1 1 calc R
H43B H 0.1378 -0.4614 0.3189 0.046 Uiso 1 1 calc R
C44 C 0.1019(6) -0.4787(3) 0.4403(3) 0.0318(11) Uani 1 1 d .
C45 C -0.0048(6) -0.5607(4) 0.4217(3) 0.0438(14) Uani 1 1 d .
H45A H -0.0103 -0.6034 0.3666 0.053 Uiso 1 1 calc R
C46 C 0.1059(6) -0.4165(4) 0.5187(3) 0.0438(13) Uani 1 1 d .
H46A H 0.1767 -0.3584 0.5325 0.053 Uiso 1 1 calc R
C47 C 0.6920(6) -0.1308(3) 0.3408(3) 0.0357(12) Uani 1 1 d .
C48 C 0.5081(5) -0.4265(3) 0.1166(3) 0.0321(11) Uani 1 1 d .
O2 O 0.7192(4) 0.0782(2) 0.2651(2) 0.0458(9) Uani 1 1 d .
O3 O 0.2459(4) 0.2027(2) 0.2678(2) 0.0498(10) Uani 1 1 d .
H3A H 0.1489 0.1932 0.2553 0.075 Uiso 1 1 calc R
O4 O 0.2468(4) 0.3336(3) 0.2350(3) 0.0537(10) Uani 1 1 d .
O5 O 0.7982(4) 0.4429(2) 0.1842(2) 0.0441(9) Uani 1 1 d .
O6 O 1.0312(4) 0.3372(2) -0.2455(2) 0.0429(9) Uani 1 1 d .
O7 O 0.8352(5) 0.0710(3) -0.5043(2) 0.0654(13) Uani 1 1 d .
H7C H 0.7994 0.0209 -0.5417 0.098 Uiso 1 1 calc R
O8 O 0.9888(4) 0.0942(2) -0.6049(2) 0.0418(9) Uani 1 1 d .
O9 O 1.3793(4) 0.3892(2) -0.5424(2) 0.0503(10) Uani 1 1 d .
H9B H 1.4478 0.4313 -0.5514 0.075 Uiso 1 1 calc R
O10 O 1.4036(4) 0.4887(2) -0.4126(2) 0.0472(9) Uani 1 1 d .
O11 O 0.5730(4) -0.3900(2) 0.0614(2) 0.0484(10) Uani 1 1 d .
O12 O 0.4380(4) -0.5100(2) 0.0995(2) 0.0483(10) Uani 1 1 d .
H12B H 0.4411 -0.5357 0.0469 0.073 Uiso 1 1 calc R
O13 O 0.7778(4) -0.1061(2) 0.2864(2) 0.0404(9) Uani 1 1 d .
O14 O 0.6845(4) -0.0820(2) 0.4151(2) 0.0517(10) Uani 1 1 d .
O15 O 0.3103(4) -0.3735(2) 0.4014(2) 0.0419(9) 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'
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'
H H 0.0000 0.0000 '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
O13 Zn1 O2 100.87(16) . .
O13 Zn1 O8 107.23(14) . 1_556
O2 Zn1 O8 93.06(15) . 1_556
O13 Zn1 N2 101.59(15) . .
O2 Zn1 N2 156.49(14) . .
O8 Zn1 N2 86.86(15) 1_556 .
O13 Zn1 N1 91.36(15) . .
O2 Zn1 N1 95.20(15) . .
O8 Zn1 N1 157.84(15) 1_556 .
N2 Zn1 N1 77.45(16) . .
O13 Zn1 O1 157.79(14) . .
O2 Zn1 O1 58.07(13) . .
O8 Zn1 O1 82.70(14) 1_556 .
N2 Zn1 O1 98.71(14) . .
N1 Zn1 O1 84.30(14) . .
O13 Zn1 C22 129.90(17) . .
O2 Zn1 C22 29.27(14) . .
O8 Zn1 C22 87.08(15) 1_556 .
N2 Zn1 C22 127.47(16) . .
N1 Zn1 C22 90.13(15) . .
O1 Zn1 C22 28.80(13) . .
C22 O1 Zn1 81.6(3) . .
C25 N1 C36 117.9(4) . .
C25 N1 Zn1 129.6(4) . .
C36 N1 Zn1 112.5(3) . .
C34 N2 C35 117.9(4) . .
C34 N2 Zn1 126.8(3) . .
C35 N2 Zn1 115.2(3) . .
C2 C1 C6 121.0(4) . .
C2 C1 C22 121.2(4) . .
C6 C1 C22 117.8(5) . .
C1 C2 C3 119.5(5) . .
C1 C2 H2A 120.2 . .
C3 C2 H2A 120.2 . .
C4 C3 C2 120.7(5) . .
C4 C3 C21 117.4(4) . .
C2 C3 C21 121.9(5) . .
C3 C4 C5 119.7(5) . .
C3 C4 H4A 120.1 . .
C5 C4 H4A 120.1 . .
O5 C5 C4 116.0(4) . .
O5 C5 C6 123.4(5) . .
C4 C5 C6 120.6(5) . .
C1 C6 C5 118.4(5) . .
C1 C6 H6A 120.8 . .
C5 C6 H6A 120.8 . .
O5 C7 C8 113.2(4) . .
O5 C7 H7A 108.9 . .
C8 C7 H7A 108.9 . .
O5 C7 H7B 108.9 . .
C8 C7 H7B 108.9 . .
H7A C7 H7B 107.7 . .
C9 C8 C13 118.5(5) . .
C9 C8 C7 121.6(5) . .
C13 C8 C7 119.8(5) . .
C8 C9 C10 121.0(5) . .
C8 C9 H9A 119.5 . .
C10 C9 H9A 119.5 . .
C11 C10 C9 121.0(5) . .
C11 C10 H10A 119.5 . .
C9 C10 H10A 119.5 . .
C10 C11 C12 118.5(5) . .
C10 C11 C14 120.4(5) . .
C12 C11 C14 121.0(5) . .
C11 C12 C13 120.4(5) . .
C11 C12 H12A 119.8 . .
C13 C12 H12A 119.8 . .
C8 C13 C12 120.5(5) . .
C8 C13 H13A 119.7 . .
C12 C13 H13A 119.7 . .
O6 C14 C11 107.9(4) . .
O6 C14 H14A 110.1 . .
C11 C14 H14A 110.1 . .
O6 C14 H14B 110.1 . .
C11 C14 H14B 110.1 . .
H14A C14 H14B 108.4 . .
O6 C15 C16 123.8(4) . .
O6 C15 C20 115.8(4) . .
C16 C15 C20 120.5(4) . .
C15 C16 C17 119.8(4) . .
C15 C16 H16A 120.1 . .
C17 C16 H16A 120.1 . .
C18 C17 C16 120.2(4) . .
C18 C17 C23 120.2(4) . .
C16 C17 C23 119.5(4) . .
C17 C18 C19 119.7(4) . .
C17 C18 H18A 120.1 . .
C19 C18 H18A 120.1 . .
C20 C19 C18 119.7(4) . .
C20 C19 C24 119.2(4) . .
C18 C19 C24 121.1(4) . .
C19 C20 C15 120.1(4) . .
C19 C20 H20A 120.0 . .
C15 C20 H20A 120.0 . .
O4 C21 O3 122.9(5) . .
O4 C21 C3 123.9(5) . .
O3 C21 C3 113.2(4) . .
O1 C22 O2 121.9(5) . .
O1 C22 C1 119.7(5) . .
O2 C22 C1 118.4(5) . .
O1 C22 Zn1 69.6(3) . .
O2 C22 Zn1 52.3(2) . .
C1 C22 Zn1 170.7(4) . .
O8 C23 O7 123.8(5) . .
O8 C23 C17 120.8(5) . .
O7 C23 C17 115.5(4) . .
O10 C24 O9 123.7(5) . .
O10 C24 C19 119.6(4) . .
O9 C24 C19 116.7(4) . .
N1 C25 C26 123.2(6) . .
N1 C25 H25A 118.4 . .
C26 C25 H25A 118.4 . .
C27 C26 C25 118.2(6) . .
C27 C26 H26A 120.9 . .
C25 C26 H26A 120.9 . .
C26 C27 C28 121.1(5) . .
C26 C27 H27A 119.4 . .
C28 C27 H27A 119.4 . .
C27 C28 C36 115.9(6) . .
C27 C28 C29 124.6(5) . .
C36 C28 C29 119.5(6) . .
C30 C29 C28 121.5(5) . .
C30 C29 H29A 119.3 . .
C28 C29 H29A 119.3 . .
C29 C30 C31 121.7(6) . .
C29 C30 H30A 119.2 . .
C31 C30 H30A 119.2 . .
C32 C31 C35 117.3(5) . .
C32 C31 C30 124.3(5) . .
C35 C31 C30 118.4(5) . .
C33 C32 C31 120.7(5) . .
C33 C32 H32A 119.6 . .
C31 C32 H32A 119.6 . .
C32 C33 C34 118.5(6) . .
C32 C33 H33A 120.8 . .
C34 C33 H33A 120.8 . .
N2 C34 C33 123.0(5) . .
N2 C34 H34A 118.5 . .
C33 C34 H34A 118.5 . .
N2 C35 C31 122.6(5) . .
N2 C35 C36 116.6(4) . .
C31 C35 C36 120.7(5) . .
N1 C36 C28 123.7(5) . .
N1 C36 C35 118.2(4) . .
C28 C36 C35 118.2(5) . .
C38 C37 C42 120.1(4) . .
C38 C37 C47 119.6(4) . .
C42 C37 C47 120.3(4) . .
C39 C38 C37 120.1(4) . .
C39 C38 H38A 119.9 . .
C37 C38 H38A 119.9 . .
C38 C39 C40 120.7(4) . .
C38 C39 C48 119.8(4) . .
C40 C39 C48 119.3(4) . .
C41 C40 C39 119.3(4) . .
C41 C40 H40A 120.4 . .
C39 C40 H40A 120.4 . .
O15 C41 C40 124.5(4) . .
O15 C41 C42 115.2(4) . .
C40 C41 C42 120.2(4) . .
C37 C42 C41 119.5(4) . .
C37 C42 H42A 120.3 . .
C41 C42 H42A 120.3 . .
O15 C43 C44 111.1(4) . .
O15 C43 H43A 109.4 . .
C44 C43 H43A 109.4 . .
O15 C43 H43B 109.4 . .
C44 C43 H43B 109.4 . .
H43A C43 H43B 108.0 . .
C45 C44 C46 118.7(4) . .
C45 C44 C43 117.9(4) . .
C46 C44 C43 123.4(4) . .
C44 C45 C46 121.9(5) . 2_546
C44 C45 H45A 119.1 . .
C46 C45 H45A 119.1 2_546 .
C44 C46 C45 119.4(5) . 2_546
C44 C46 H46A 120.3 . .
C45 C46 H46A 120.3 2_546 .
O14 C47 O13 125.0(5) . .
O14 C47 C37 118.3(4) . .
O13 C47 C37 116.7(4) . .
O11 C48 O12 123.7(4) . .
O11 C48 C39 119.1(4) . .
O12 C48 C39 117.1(4) . .
C22 O2 Zn1 98.4(3) . .
C21 O3 H3A 109.5 . .
C5 O5 C7 118.6(4) . .
C15 O6 C14 117.5(4) . .
C23 O7 H7C 109.5 . .
C23 O8 Zn1 139.4(4) . 1_554
C24 O9 H9B 109.5 . .
C48 O12 H12B 109.5 . .
C47 O13 Zn1 136.2(3) . .
C41 O15 C43 115.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O13 1.972(4) .
Zn1 O2 2.041(4) .
Zn1 O8 2.087(4) 1_556
Zn1 N2 2.095(4) .
Zn1 N1 2.181(4) .
Zn1 O1 2.418(4) .
Zn1 C22 2.552(5) .
O1 C22 1.243(6) .
N1 C25 1.318(6) .
N1 C36 1.336(6) .
N2 C34 1.328(6) .
N2 C35 1.361(6) .
C1 C2 1.379(7) .
C1 C6 1.390(6) .
C1 C22 1.498(6) .
C2 C3 1.385(6) .
C2 H2A 0.9500 .
C3 C4 1.374(7) .
C3 C21 1.504(7) .
C4 C5 1.384(7) .
C4 H4A 0.9500 .
C5 O5 1.370(5) .
C5 C6 1.398(7) .
C6 H6A 0.9500 .
C7 O5 1.432(6) .
C7 C8 1.499(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.371(7) .
C8 C13 1.377(7) .
C9 C10 1.374(7) .
C9 H9A 0.9500 .
C10 C11 1.371(7) .
C10 H10A 0.9500 .
C11 C12 1.379(7) .
C11 C14 1.480(6) .
C12 C13 1.389(7) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C14 O6 1.429(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 O6 1.372(5) .
C15 C16 1.372(6) .
C15 C20 1.386(6) .
C16 C17 1.389(6) .
C16 H16A 0.9500 .
C17 C18 1.380(6) .
C17 C23 1.467(7) .
C18 C19 1.397(6) .
C18 H18A 0.9500 .
C19 C20 1.378(6) .
C19 C24 1.483(6) .
C20 H20A 0.9500 .
C21 O4 1.203(6) .
C21 O3 1.317(6) .
C22 O2 1.261(6) .
C23 O8 1.218(5) .
C23 O7 1.283(6) .
C24 O10 1.246(6) .
C24 O9 1.274(5) .
C25 C26 1.404(8) .
C25 H25A 0.9500 .
C26 C27 1.345(9) .
C26 H26A 0.9500 .
C27 C28 1.401(8) .
C27 H27A 0.9500 .
C28 C36 1.406(7) .
C28 C29 1.420(8) .
C29 C30 1.325(8) .
C29 H29A 0.9500 .
C30 C31 1.422(7) .
C30 H30A 0.9500 .
C31 C32 1.388(8) .
C31 C35 1.396(7) .
C32 C33 1.361(8) .
C32 H32A 0.9500 .
C33 C34 1.394(7) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C35 C36 1.435(7) .
C37 C38 1.377(6) .
C37 C42 1.384(6) .
C37 C47 1.497(6) .
C38 C39 1.376(6) .
C38 H38A 0.9500 .
C39 C40 1.390(6) .
C39 C48 1.477(6) .
C40 C41 1.376(6) .
C40 H40A 0.9500 .
C41 O15 1.361(5) .
C41 C42 1.404(6) .
C42 H42A 0.9500 .
C43 O15 1.421(5) .
C43 C44 1.503(6) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.370(6) .
C44 C46 1.369(7) .
C45 C46 1.397(7) 2_546
C45 H45A 0.9500 .
C46 C45 1.397(7) 2_546
C46 H46A 0.9500 .
C47 O14 1.250(6) .
C47 O13 1.261(5) .
C48 O11 1.263(5) .
C48 O12 1.267(6) .
O3 H3A 0.8400 .
O7 H7C 0.8400 .
O8 Zn1 2.087(4) 1_554
O9 H9B 0.8400 .
O12 H12B 0.8400 .
