#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:04:12 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179650 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/03/4510336.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_4510336
loop_
_publ_author_name
'Kim, Yeonga'
'Song, Jeong Hwa'
'Lee, Woo Ram'
'Phang, Won Ju'
'Lim, Kwang Soo'
'Hong, Chang Seop'
_publ_section_title
;
 Reversible Structural Flexibility and Sensing Properties of a Zn(II)
 Metal--Organic Framework: Phase Transformation between Interpenetrating
 3D Net and 2D Sheet
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1933
_journal_paper_doi               10.1021/cg500052v
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C54 H50 N2 O21 Zn4'
_chemical_formula_weight         1324.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 110.954(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0836(11)
_cell_length_b                   16.9192(11)
_cell_length_c                   21.0915(14)
_cell_measurement_reflns_used    23990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.226
_cell_measurement_theta_min      2.5495
_cell_volume                     5693.1(7)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega,phi scan'
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0978
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23187
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.743
_exptl_absorpt_correction_T_max  0.8731
_exptl_absorpt_correction_T_min  0.7800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.129(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         12003
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0543
_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)+(0.0350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                9258
_reflns_number_total             12003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500052v_si_002.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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        5693.1(6)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4510336
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'
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
O1 O 0.1368(2) 0.90650(19) 0.1904(2) 0.0159(8) Uani 1 1 d .
Zn1 Zn 0.18687(3) 0.84378(3) 0.26925(3) 0.01518(14) Uani 1 1 d .
Zn2 Zn 0.07705(3) 0.83507(3) 0.11816(3) 0.01619(15) Uani 1 1 d .
Zn3 Zn 0.06010(4) 0.99110(3) 0.20116(3) 0.01636(15) Uani 1 1 d .
Zn4 Zn 0.22623(4) 0.95625(4) 0.17003(3) 0.01702(15) Uani 1 1 d .
O2 O 0.2992(2) 0.8766(2) 0.32546(19) 0.0224(9) Uani 1 1 d .
O3 O 0.3328(2) 0.9136(2) 0.2368(2) 0.0250(10) Uani 1 1 d .
O4 O 0.4324(2) 0.8482(2) 0.4360(2) 0.0320(11) Uani 1 1 d .
O5 O 0.8133(3) 1.1885(3) 0.4786(2) 0.0438(13) Uani 1 1 d .
O6 O 0.9635(2) 1.1403(2) 0.56268(19) 0.0206(9) Uani 1 1 d .
O7 O 0.9519(2) 1.0728(2) 0.6497(2) 0.0252(10) Uani 1 1 d .
C1 C 0.3496(4) 0.9036(3) 0.2996(3) 0.0198(13) Uani 1 1 d .
C2 C 0.4343(4) 0.9284(4) 0.3457(3) 0.0297(16) Uani 1 1 d .
C3 C 0.4724(4) 0.9039(3) 0.4123(3) 0.0237(14) Uani 1 1 d .
C4 C 0.4748(4) 0.8165(4) 0.5032(3) 0.0400(18) Uani 1 1 d .
H4A H 0.5311 0.7990 0.5074 0.060 Uiso 1 1 calc R
H4B H 0.4429 0.7715 0.5106 0.060 Uiso 1 1 calc R
H4C H 0.4790 0.8575 0.5371 0.060 Uiso 1 1 calc R
C5 C 0.5509(4) 0.9329(3) 0.4525(4) 0.0307(15) Uani 1 1 d .
H5 H 0.5767 0.9147 0.4979 0.037 Uiso 1 1 calc R
C6 C 0.5914(4) 0.9881(4) 0.4265(4) 0.0402(18) Uani 1 1 d .
C7 C 0.5542(5) 1.0122(6) 0.3594(4) 0.075(3) Uani 1 1 d .
H7 H 0.5825 1.0485 0.3407 0.090 Uiso 1 1 calc R
C8 C 0.4774(5) 0.9840(5) 0.3205(4) 0.063(3) Uani 1 1 d .
H8 H 0.4521 1.0023 0.2752 0.075 Uiso 1 1 calc R
C9 C 0.6751(4) 1.0185(4) 0.4695(4) 0.0439(19) Uani 1 1 d .
C10 C 0.7047(4) 1.0902(4) 0.4541(3) 0.0369(17) Uani 1 1 d .
H10 H 0.6693 1.1209 0.4173 0.044 Uiso 1 1 calc R
C11 C 0.7838(4) 1.1175(4) 0.4910(3) 0.0291(15) Uani 1 1 d .
C12 C 0.7595(4) 1.2329(4) 0.4232(4) 0.057(2) Uani 1 1 d .
H12A H 0.7484 1.2031 0.3811 0.086 Uiso 1 1 calc R
H12B H 0.7862 1.2833 0.4203 0.086 Uiso 1 1 calc R
H12C H 0.7065 1.2429 0.4300 0.086 Uiso 1 1 calc R
C13 C 0.8366(4) 1.0743(3) 0.5484(3) 0.0237(14) Uani 1 1 d .
C14 C 0.8062(4) 1.0048(4) 0.5646(4) 0.0394(18) Uani 1 1 d .
H14 H 0.8402 0.9757 0.6031 0.047 Uiso 1 1 calc R
C15 C 0.7275(5) 0.9760(4) 0.5264(4) 0.049(2) Uani 1 1 d .
H15 H 0.7087 0.9275 0.5386 0.059 Uiso 1 1 calc R
C16 C 0.9238(4) 1.0972(3) 0.5903(3) 0.0225(14) Uani 1 1 d .
O8 O 0.1994(2) 0.7331(2) 0.2433(2) 0.0256(10) Uani 1 1 d .
O9 O 0.0813(3) 0.7251(2) 0.1532(2) 0.0245(10) Uani 1 1 d .
O10 O 0.0049(3) 0.5836(3) 0.1589(3) 0.0472(14) Uani 1 1 d .
O11 O 0.3259(3) 1.1999(2) 0.1813(2) 0.0316(11) Uani 1 1 d .
O12 O 0.1678(2) 1.0674(2) 0.2479(2) 0.0239(9) Uani 1 1 d .
O13 O 0.2471(3) 1.0680(2) 0.1840(2) 0.0292(11) Uani 1 1 d .
C17 C 0.1425(4) 0.6949(3) 0.1983(4) 0.0245(14) Uani 1 1 d .
C18 C 0.1518(4) 0.6069(3) 0.2004(3) 0.0275(15) Uani 1 1 d .
C19 C 0.0840(4) 0.5529(4) 0.1805(3) 0.0337(16) Uani 1 1 d .
C20 C -0.0643(5) 0.5292(4) 0.1293(4) 0.061(2) Uani 1 1 d .
H20A H -0.0558 0.5000 0.0922 0.092 Uiso 1 1 calc R
H20B H -0.1169 0.5590 0.1116 0.092 Uiso 1 1 calc R
H20C H -0.0669 0.4920 0.1641 0.092 Uiso 1 1 calc R
C21 C 0.1005(4) 0.4718(4) 0.1853(4) 0.0368(17) Uani 1 1 d .
H21 H 0.0551 0.4355 0.1718 0.044 Uiso 1 1 calc R
C22 C 0.1831(4) 0.4431(4) 0.2099(4) 0.0368(17) Uani 1 1 d .
C23 C 0.2492(4) 0.4949(4) 0.2292(4) 0.0399(18) Uani 1 1 d .
H23 H 0.3052 0.4760 0.2446 0.048 Uiso 1 1 calc R
C24 C 0.2326(4) 0.5760(4) 0.2258(4) 0.0405(18) Uani 1 1 d .
H24 H 0.2785 0.6116 0.2416 0.049 Uiso 1 1 calc R
C25 C 0.1964(4) 1.3561(4) 0.2164(3) 0.0328(16) Uani 1 1 d .
C26 C 0.2561(4) 1.3198(3) 0.1961(3) 0.0283(15) Uani 1 1 d .
H26 H 0.2908 1.3514 0.1797 0.034 Uiso 1 1 calc R
C27 C 0.2666(4) 1.2377(3) 0.1991(3) 0.0273(14) Uani 1 1 d .
C28 C 0.3769(4) 1.2466(4) 0.1547(3) 0.0361(17) Uani 1 1 d .
H28A H 0.3420 1.2692 0.1109 0.054 Uiso 1 1 calc R
H28B H 0.4205 1.2132 0.1484 0.054 Uiso 1 1 calc R
H28C H 0.4033 1.2893 0.1865 0.054 Uiso 1 1 calc R
C29 C 0.2138(4) 1.1909(3) 0.2220(3) 0.0258(14) Uani 1 1 d .
C30 C 0.1566(4) 1.2281(4) 0.2443(3) 0.0340(16) Uani 1 1 d .
H30 H 0.1225 1.1969 0.2616 0.041 Uiso 1 1 calc R
C31 C 0.1473(4) 1.3095(4) 0.2422(4) 0.0402(18) Uani 1 1 d .
H31 H 0.1076 1.3335 0.2583 0.048 Uiso 1 1 calc R
C32 C 0.2101(4) 1.1015(3) 0.2184(3) 0.0252(13) Uani 1 1 d .
O14 O 0.1144(3) 0.8344(2) 0.3211(2) 0.0324(11) Uani 1 1 d .
O15 O 0.0514(2) 0.9504(2) 0.2921(2) 0.0257(10) Uani 1 1 d .
O16 O -0.0327(3) 0.9782(3) 0.3817(3) 0.0516(14) Uani 1 1 d .
O17 O 0.2546(5) 0.9500(3) -0.0345(3) 0.108(3) Uani 1 1 d .
O18 O 0.1361(3) 0.8217(3) 0.0549(2) 0.0387(13) Uani 1 1 d .
O19 O 0.2331(3) 0.9175(3) 0.0848(2) 0.0320(11) Uani 1 1 d .
C33 C 0.0574(4) 0.8833(4) 0.3165(3) 0.0279(15) Uani 1 1 d .
C34 C -0.0088(4) 0.8515(4) 0.3419(3) 0.0266(14) Uani 1 1 d .
C35 C -0.0531(4) 0.8978(4) 0.3726(3) 0.0333(16) Uani 1 1 d .
C36 C -0.0691(6) 1.0222(4) 0.4225(5) 0.073(3) Uani 1 1 d .
H36A H -0.1298 1.0265 0.3985 0.109 Uiso 1 1 calc R
H36B H -0.0444 1.0752 0.4311 0.109 Uiso 1 1 calc R
H36C H -0.0581 0.9949 0.4658 0.109 Uiso 1 1 calc R
C37 C -0.1091(4) 0.8626(4) 0.3981(3) 0.0364(17) Uani 1 1 d .
H37 H -0.1378 0.8946 0.4198 0.044 Uiso 1 1 calc R
C38 C -0.1243(4) 0.7818(4) 0.3927(3) 0.0348(17) Uani 1 1 d .
C39 C -0.0832(4) 0.7374(4) 0.3597(3) 0.0400(18) Uani 1 1 d .
H39 H -0.0945 0.6824 0.3531 0.048 Uiso 1 1 calc R
C40 C -0.0251(4) 0.7721(4) 0.3357(3) 0.0337(16) Uani 1 1 d .
H40 H 0.0038 0.7398 0.3145 0.040 Uiso 1 1 calc R
C41 C -0.1791(4) 0.7452(4) 0.4256(4) 0.0406(18) Uani 1 1 d .
C42 C 0.3111(5) 0.8354(4) -0.0735(4) 0.048(2) Uani 1 1 d .
H42 H 0.3343 0.8675 -0.0993 0.057 Uiso 1 1 calc R
C43 C 0.2687(5) 0.8714(4) -0.0363(4) 0.051(2) Uani 1 1 d .
C44 C 0.2757(8) 0.9999(5) -0.0812(5) 0.112(5) Uani 1 1 d .
H44A H 0.3365 0.9990 -0.0703 0.168 Uiso 1 1 calc R
H44B H 0.2577 1.0542 -0.0775 0.168 Uiso 1 1 calc R
H44C H 0.2473 0.9806 -0.1276 0.168 Uiso 1 1 calc R
C45 C 0.2360(4) 0.8251(4) 0.0027(4) 0.0369(18) Uani 1 1 d .
C46A C 0.2215(8) 0.7472(7) -0.0181(6) 0.022(3) Uiso 0.50 1 d P
C46B C 0.2617(9) 0.7430(9) 0.0165(8) 0.039(4) Uiso 0.50 1 d P
C47A C -0.2363(8) 0.7880(7) 0.4446(6) 0.023(3) Uiso 0.50 1 d P
C47B C -0.1953(10) 0.7931(9) 0.4787(9) 0.050(4) Uiso 0.50 1 d P
C48 C 0.1980(4) 0.8580(4) 0.0510(3) 0.0304(15) Uani 1 1 d .
N1 N 0.0890(4) 1.1428(4) 0.0492(3) 0.0497(17) Uani 1 1 d .
O20 O 0.0592(3) 1.0363(2) 0.1039(2) 0.0360(11) Uani 1 1 d .
C49 C 0.0535(4) 1.1073(4) 0.0887(3) 0.0426(18) Uani 1 1 d .
H49 H 0.0210 1.1394 0.1068 0.051 Uiso 1 1 calc R
C50 C 0.0804(6) 1.2286(4) 0.0357(4) 0.073(3) Uani 1 1 d .
H50A H 0.0581 1.2378 -0.0134 0.109 Uiso 1 1 calc R
H50B H 0.1354 1.2539 0.0556 0.109 Uiso 1 1 calc R
H50C H 0.0420 1.2511 0.0561 0.109 Uiso 1 1 calc R
C51 C 0.1422(5) 1.0981(5) 0.0216(4) 0.067(3) Uani 1 1 d .
H51A H 0.2012 1.1102 0.0475 0.100 Uiso 1 1 calc R
H51B H 0.1290 1.1127 -0.0261 0.100 Uiso 1 1 calc R
H51C H 0.1323 1.0415 0.0247 0.100 Uiso 1 1 calc R
N2 N -0.0540(5) 1.1799(4) 0.2626(4) 0.077(3) Uani 1 1 d .
O21 O -0.0145(3) 1.0854(2) 0.2048(3) 0.0401(12) Uani 1 1 d .
C52 C -0.0160(5) 1.1129(4) 0.2578(5) 0.054(2) Uani 1 1 d .
H52 H 0.0118 1.0844 0.2985 0.065 Uiso 1 1 calc R
C53A C -0.0660(9) 1.2133(8) 0.3180(7) 0.033(3) Uiso 0.50 1 d P
C53B C -0.0176(14) 1.2132(13) 0.3474(11) 0.088(7) Uiso 0.50 1 d P
C54 C -0.0977(6) 1.2259(5) 0.2027(6) 0.100(4) Uani 1 1 d .
H54A H -0.0698 1.2772 0.2057 0.151 Uiso 1 1 calc R
H54B H -0.1558 1.2342 0.1994 0.151 Uiso 1 1 calc R
H54C H -0.0971 1.1976 0.1623 0.151 Uiso 1 1 calc R
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
Zn1 O1 Zn4 107.2(2) . .
Zn1 O1 Zn2 106.70(16) . .
Zn4 O1 Zn2 109.69(17) . .
Zn1 O1 Zn3 114.00(18) . .
Zn4 O1 Zn3 108.43(16) . .
Zn2 O1 Zn3 110.7(2) . .
O1 Zn1 O14 111.26(17) . .
O1 Zn1 O2 114.36(16) . .
O14 Zn1 O2 111.84(18) . .
O1 Zn1 O8 110.20(16) . .
O14 Zn1 O8 103.47(17) . .
O2 Zn1 O8 104.94(16) . .
O1 Zn1 Zn2 36.95(11) . .
O14 Zn1 Zn2 107.84(13) . .
O2 Zn1 Zn2 138.72(11) . .
O8 Zn1 Zn2 75.81(12) . .
O1 Zn1 Zn4 36.67(11) . .
O14 Zn1 Zn4 140.99(12) . .
O2 Zn1 Zn4 80.20(11) . .
O8 Zn1 Zn4 109.00(12) . .
Zn2 Zn1 Zn4 61.60(2) . .
O6 Zn2 O1 118.69(16) 2_474 .
O6 Zn2 O18 105.36(19) 2_474 .
O1 Zn2 O18 110.87(17) . .
O6 Zn2 O9 108.90(16) 2_474 .
O1 Zn2 O9 110.69(16) . .
O18 Zn2 O9 100.72(17) . .
O6 Zn2 Zn1 137.05(11) 2_474 .
O1 Zn2 Zn1 36.36(11) . .
O18 Zn2 Zn1 116.23(15) . .
O9 Zn2 Zn1 74.44(12) . .
O6 Zn2 Zn4 125.93(12) 2_474 .
O1 Zn2 Zn4 35.11(11) . .
O18 Zn2 Zn4 76.19(13) . .
O9 Zn2 Zn4 124.16(12) . .
Zn1 Zn2 Zn4 59.298(19) . .
O1 Zn3 O21 173.54(17) . .
O1 Zn3 O7 93.71(15) . 2_474
O21 Zn3 O7 88.61(17) . 2_474
O1 Zn3 O15 97.62(15) . .
O21 Zn3 O15 88.47(17) . .
O7 Zn3 O15 88.06(16) 2_474 .
O1 Zn3 O12 89.66(15) . .
O21 Zn3 O12 87.56(16) . .
O7 Zn3 O12 174.32(16) 2_474 .
O15 Zn3 O12 96.03(15) . .
O1 Zn3 O20 85.93(15) . .
O21 Zn3 O20 88.08(18) . .
O7 Zn3 O20 89.19(16) 2_474 .
O15 Zn3 O20 175.64(17) . .
O12 Zn3 O20 86.50(16) . .
O1 Zn4 O13 120.94(16) . .
O1 Zn4 O19 111.84(17) . .
O13 Zn4 O19 113.62(18) . .
O1 Zn4 O3 106.35(16) . .
O13 Zn4 O3 100.06(17) . .
O19 Zn4 O3 100.80(17) . .
O1 Zn4 Zn1 36.16(12) . .
O13 Zn4 Zn1 125.23(13) . .
O19 Zn4 Zn1 121.15(13) . .
O3 Zn4 Zn1 70.28(11) . .
O1 Zn4 Zn2 35.19(11) . .
O13 Zn4 Zn2 140.81(13) . .
O19 Zn4 Zn2 76.67(12) . .
O3 Zn4 Zn2 115.52(12) . .
Zn1 Zn4 Zn2 59.100(19) . .
C1 O2 Zn1 121.3(4) . .
C1 O3 Zn4 126.6(4) . .
C3 O4 C4 118.5(5) . .
C11 O5 C12 116.8(5) . .
C16 O6 Zn2 115.7(4) . 2_675
C16 O7 Zn3 130.5(4) . 2_675
O2 C1 O3 124.7(5) . .
O2 C1 C2 118.4(5) . .
O3 C1 C2 116.8(5) . .
C3 C2 C8 117.5(6) . .
C3 C2 C1 125.0(5) . .
C8 C2 C1 117.4(6) . .
O4 C3 C2 117.7(5) . .
O4 C3 C5 121.3(6) . .
C2 C3 C5 120.9(6) . .
C6 C5 C3 120.3(6) . .
C5 C6 C7 119.3(6) . .
C5 C6 C9 120.0(6) . .
C7 C6 C9 120.7(6) . .
C8 C7 C6 120.1(7) . .
C7 C8 C2 121.9(7) . .
C10 C9 C15 117.9(6) . .
C10 C9 C6 120.6(6) . .
C15 C9 C6 121.5(6) . .
C11 C10 C9 121.6(6) . .
O5 C11 C10 122.8(6) . .
O5 C11 C13 116.7(5) . .
C10 C11 C13 120.2(6) . .
C14 C13 C11 117.9(6) . .
C14 C13 C16 117.5(6) . .
C11 C13 C16 124.5(5) . .
C13 C14 C15 122.0(7) . .
C14 C15 C9 120.3(6) . .
O7 C16 O6 125.2(6) . .
O7 C16 C13 117.2(5) . .
O6 C16 C13 117.6(6) . .
C17 O8 Zn1 124.0(4) . .
C17 O9 Zn2 125.2(4) . .
C19 O10 C20 117.3(5) . .
C27 O11 C28 117.9(5) . .
C32 O12 Zn3 126.4(4) . .
C32 O13 Zn4 115.3(4) . .
O9 C17 O8 124.9(5) . .
O9 C17 C18 119.0(6) . .
O8 C17 C18 116.1(5) . .
C24 C18 C19 117.7(6) . .
C24 C18 C17 117.8(6) . .
C19 C18 C17 124.5(6) . .
O10 C19 C21 123.2(6) . .
O10 C19 C18 117.5(5) . .
C21 C19 C18 119.3(6) . .
C19 C21 C22 121.1(6) . .
C23 C22 C21 120.0(6) . .
C23 C22 C25 121.6(6) . 1_545
C21 C22 C25 118.4(6) . 1_545
C22 C23 C24 118.9(6) . .
C18 C24 C23 122.9(6) . .
C26 C25 C31 118.9(6) . .
C26 C25 C22 121.0(6) . 1_565
C31 C25 C22 120.2(6) . 1_565
C25 C26 C27 121.5(6) . .
O11 C27 C26 123.3(5) . .
O11 C27 C29 117.6(5) . .
C26 C27 C29 119.0(5) . .
C30 C29 C27 118.7(5) . .
C30 C29 C32 116.8(5) . .
C27 C29 C32 124.3(5) . .
C29 C30 C31 122.0(6) . .
C30 C31 C25 119.7(6) . .
O12 C32 O13 125.5(6) . .
O12 C32 C29 117.1(5) . .
O13 C32 C29 117.3(5) . .
C33 O14 Zn1 122.7(4) . .
C33 O15 Zn3 131.4(4) . .
C35 O16 C36 116.4(5) . .
C43 O17 C44 117.8(6) . .
C48 O18 Zn2 130.1(4) . .
C48 O19 Zn4 128.1(4) . .
O15 C33 O14 125.7(5) . .
O15 C33 C34 120.9(5) . .
O14 C33 C34 113.4(5) . .
C40 C34 C35 118.0(5) . .
C40 C34 C33 117.9(5) . .
C35 C34 C33 124.1(6) . .
C37 C35 C34 120.0(6) . .
C37 C35 O16 122.4(5) . .
C34 C35 O16 117.3(5) . .
C35 C37 C38 121.6(6) . .
C39 C38 C37 117.7(6) . .
C39 C38 C41 122.0(6) . .
C37 C38 C41 120.1(6) . .
C38 C39 C40 120.8(6) . .
C34 C40 C39 121.7(6) . .
C42 C41 C47A 114.3(7) 4_465 .
C42 C41 C38 121.4(6) 4_465 .
C47A C41 C38 123.0(7) . .
C42 C41 C47B 118.3(8) 4_465 .
C47A C41 C47B 32.4(7) . .
C38 C41 C47B 116.3(8) . .
C41 C42 C43 122.4(6) 4_564 .
O17 C43 C42 125.7(7) . .
O17 C43 C45 115.1(6) . .
C42 C43 C45 119.2(7) . .
C46A C45 C43 114.5(7) . .
C46A C45 C46B 32.9(7) . .
C43 C45 C46B 120.1(8) . .
C46A C45 C48 119.8(7) . .
C43 C45 C48 123.8(6) . .
C46B C45 C48 113.1(7) . .
C46B C46A C47A 91.5(16) . 4_564
C46B C46A C45 78.4(15) . .
C47A C46A C45 121.4(10) 4_564 .
C46B C46A C47B 61.2(14) . 4_564
C47A C46A C47B 30.4(7) 4_564 4_564
C45 C46A C47B 110.9(10) . 4_564
C46A C46B C47B 88.5(17) . 4_564
C46A C46B C45 68.7(14) . .
C47B C46B C45 118.9(12) 4_564 .
C46A C46B C47A 58.5(14) . 4_564
C47B C46B C47A 30.1(8) 4_564 4_564
C45 C46B C47A 103.2(10) . 4_564
C47B C47A C46A 90.2(17) . 4_465
C47B C47A C41 80.6(16) . .
C46A C47A C41 120.4(10) 4_465 .
C47B C47A C46B 60.2(15) . 4_465
C46A C47A C46B 30.0(7) 4_465 4_465
C41 C47A C46B 110.8(10) . 4_465
C47A C47B C46B 89.7(17) . 4_465
C47A C47B C41 67.0(15) . .
C46B C47B C41 117.9(13) 4_465 .
C47A C47B C46A 59.4(14) . 4_465
C46B C47B C46A 30.3(7) 4_465 4_465
C41 C47B C46A 102.0(11) . 4_465
O18 C48 O19 126.8(5) . .
O18 C48 C45 116.4(6) . .
O19 C48 C45 116.7(5) . .
C49 N1 C51 120.2(6) . .
C49 N1 C50 121.8(7) . .
C51 N1 C50 117.9(7) . .
C49 O20 Zn3 123.8(4) . .
O20 C49 N1 126.0(7) . .
C52 N2 C53A 129.8(10) . .
C52 N2 C54 120.5(8) . .
C53A N2 C54 109.5(9) . .
C52 N2 C53B 110.2(10) . .
C53A N2 C53B 27.6(8) . .
C54 N2 C53B 126.9(9) . .
C52 O21 Zn3 123.1(5) . .
O21 C52 N2 124.5(8) . .
C53B C53A N2 103(2) . .
C53A C53B N2 49.7(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 Zn1 1.900(4) .
O1 Zn4 1.922(4) .
O1 Zn2 1.926(4) .
O1 Zn3 2.008(3) .
Zn1 O14 1.929(4) .
Zn1 O2 1.941(4) .
Zn1 O8 1.984(4) .
Zn1 Zn2 3.0694(8) .
Zn1 Zn4 3.0757(8) .
Zn2 O6 1.919(4) 2_474
Zn2 O18 1.951(4) .
Zn2 O9 1.994(4) .
Zn2 Zn4 3.1466(9) .
Zn3 O21 2.061(4) .
Zn3 O7 2.080(4) 2_474
Zn3 O15 2.092(4) .
Zn3 O12 2.174(4) .
Zn3 O20 2.185(4) .
Zn4 O13 1.927(4) .
Zn4 O19 1.955(4) .
Zn4 O3 1.995(4) .
O2 C1 1.259(6) .
O3 C1 1.263(7) .
O4 C3 1.361(6) .
O4 C4 1.443(7) .
O5 C11 1.364(7) .
O5 C12 1.415(7) .
O6 C16 1.270(6) .
O6 Zn2 1.919(4) 2_675
O7 C16 1.242(7) .
O7 Zn3 2.080(4) 2_675
C1 C2 1.486(8) .
C2 C3 1.384(8) .
C2 C8 1.409(9) .
C3 C5 1.393(8) .
C5 C6 1.387(8) .
C6 C7 1.389(9) .
C6 C9 1.484(8) .
C7 C8 1.362(10) .
C9 C10 1.396(8) .
C9 C15 1.410(9) .
C10 C11 1.376(8) .
C11 C13 1.425(8) .
C13 C14 1.376(8) .
C13 C16 1.487(8) .
C14 C15 1.385(9) .
O8 C17 1.267(7) .
O9 C17 1.244(7) .
O10 C19 1.365(7) .
O10 C20 1.450(8) .
O11 C27 1.359(7) .
O11 C28 1.431(7) .
O12 C32 1.252(7) .
O13 C32 1.255(7) .
C17 C18 1.495(8) .
C18 C24 1.391(8) .
C18 C19 1.417(8) .
C19 C21 1.396(8) .
C21 C22 1.406(8) .
C22 C23 1.370(9) .
C22 C25 1.489(8) 1_545
C23 C24 1.398(8) .
C25 C26 1.384(8) .
C25 C31 1.396(8) .
C25 C22 1.489(8) 1_565
C26 C27 1.400(7) .
C27 C29 1.409(8) .
C29 C30 1.377(8) .
C29 C32 1.516(8) .
C30 C31 1.385(8) .
O14 C33 1.253(7) .
O15 C33 1.237(7) .
O16 C35 1.400(7) .
O16 C36 1.437(7) .
O17 C43 1.354(8) .
O17 C44 1.438(8) .
O18 C48 1.252(7) .
O19 C48 1.256(7) .
C33 C34 1.513(8) .
C34 C40 1.368(8) .
C34 C35 1.399(8) .
C35 C37 1.388(8) .
C37 C38 1.390(9) .
C38 C39 1.375(8) .
C38 C41 1.485(8) .
C39 C40 1.393(8) .
C41 C42 1.374(9) 4_465
C41 C47A 1.388(13) .
C41 C47B 1.487(16) .
C42 C41 1.374(9) 4_564
C42 C43 1.385(9) .
C43 C45 1.390(9) .
C45 C46A 1.383(13) .
C45 C46B 1.455(15) .
C45 C48 1.498(8) .
C46A C46B 0.807(16) .
C46A C47A 1.376(15) 4_564
C46A C47B 1.599(19) 4_564
C46B C47B 1.401(19) 4_564
C46B C47A 1.614(18) 4_564
C47A C47B 0.809(17) .
C47A C46A 1.376(15) 4_465
C47A C46B 1.614(18) 4_465
C47B C46B 1.401(19) 4_465
C47B C46A 1.599(19) 4_465
N1 C49 1.336(8) .
N1 C51 1.456(9) .
N1 C50 1.476(8) .
O20 C49 1.237(7) .
N2 C52 1.327(9) .
N2 C53A 1.378(14) .
N2 C54 1.444(12) .
N2 C53B 1.76(2) .
O21 C52 1.221(8) .
C53A C53B 0.84(2) .
