#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:14:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179620 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/84/4508446.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_4508446
loop_
_publ_author_name
'Hwang, In Hong'
'Kim, Ha-Yeong'
'Lee, Myoung Mi'
'Na, Yu Jeong'
'Kim, Jin Hoon'
'Kim, Hyun-Chul'
'Kim, Cheal'
'Huh, Seong'
'Kim, Youngmee'
'Kim, Sung-Jin'
_publ_section_title
;
 Zn-MOFs Containing Flexible α,ω-Alkane (or Alkene)-Dicarboxylates and
 1,2-Bis(4-pyridyl)ethane Ligands: CO2Sorption and Photoluminescence
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4815
_journal_paper_doi               10.1021/cg4009703
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C36 H40 N4 O12 Zn2'
_chemical_formula_weight         851.46
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.486(3)
_cell_length_b                   14.244(3)
_cell_length_c                   16.667(3)
_cell_measurement_reflns_used    1443
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.17
_cell_measurement_theta_min      2.51
_cell_volume                     3857.4(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0916
_diffrn_reflns_av_sigmaI/netI    0.1423
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20718
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         7561
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0586
_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)+(0.0663P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1662
_reflns_number_gt                3700
_reflns_number_total             7561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4009703_si_001.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/c
_cod_database_code               4508446
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 0.49145(4) 0.48164(4) 0.22341(4) 0.0362(2) Uani 1 1 d .
Zn2 Zn 0.00099(4) -0.24939(4) 0.24458(4) 0.0360(2) Uani 1 1 d .
O11 O 0.4498(2) 0.5546(3) 0.1238(2) 0.0487(11) Uani 1 1 d .
O12 O 0.5780(3) 0.6028(3) 0.1380(3) 0.0616(13) Uani 1 1 d .
O13 O 0.4910(3) 0.5660(3) 0.3130(3) 0.0600(13) Uani 1 1 d .
O14 O 0.5613(4) 0.4611(3) 0.3908(3) 0.095(2) Uani 1 1 d .
O21 O -0.0064(3) -0.3495(3) 0.3243(3) 0.0589(13) Uani 1 1 d .
O22 O 0.0527(4) -0.2390(3) 0.4059(3) 0.0848(17) Uani 1 1 d .
O31 O -0.0024(3) -0.3156(3) 0.1419(3) 0.0541(12) Uani 1 1 d .
O32 O -0.1393(3) -0.3175(3) 0.1177(3) 0.0687(14) Uani 1 1 d .
N41 N 0.3958(3) 0.3860(3) 0.2149(3) 0.0382(12) Uani 1 1 d .
N42 N 0.0968(3) -0.1601(3) 0.2351(3) 0.0382(12) Uani 1 1 d .
N51 N 0.5818(3) 0.3855(3) 0.2181(3) 0.0356(12) Uani 1 1 d .
N52 N -0.0873(3) -0.1471(3) 0.2427(3) 0.0439(13) Uani 1 1 d .
C11 C 0.5052(4) 0.6084(4) 0.1041(4) 0.0449(16) Uani 1 1 d .
C12 C 0.4797(4) 0.6767(4) 0.0372(4) 0.0489(17) Uani 1 1 d .
H12 H 0.4278 0.6697 0.0057 0.059 Uiso 1 1 calc R
C13 C 0.5260(4) 0.7465(4) 0.0199(4) 0.0449(16) Uani 1 1 d .
H13 H 0.5772 0.7526 0.0529 0.054 Uiso 1 1 calc R
C14 C 0.5063(4) 0.8147(4) -0.0443(4) 0.0468(16) Uani 1 1 d .
H14 H 0.4591 0.8047 -0.0827 0.056 Uiso 1 1 calc R
C15 C 0.5505(4) 0.6096(4) 0.4475(4) 0.0533(18) Uani 1 1 d .
H15 H 0.5965 0.5984 0.4869 0.064 Uiso 1 1 calc R
C16 C 0.5319(4) 0.5411(5) 0.3795(4) 0.0509(18) Uani 1 1 d .
C21 C 0.0236(4) -0.3192(5) 0.3946(4) 0.0513(17) Uani 1 1 d .
C22 C 0.0226(5) -0.3833(5) 0.4652(4) 0.065(2) Uani 1 1 d .
H22 H 0.0413 -0.3576 0.5162 0.078 Uiso 1 1 calc R
C23 C -0.0007(4) -0.4694(4) 0.4648(4) 0.0487(17) Uani 1 1 d .
H23 H -0.0206 -0.4955 0.4142 0.058 Uiso 1 1 calc R
C31 C -0.0701(5) -0.3450(4) 0.1061(4) 0.0506(18) Uani 1 1 d .
C32 C -0.0679(4) -0.4245(4) 0.0454(4) 0.0506(17) Uani 1 1 d .
H32 H -0.1178 -0.4485 0.0191 0.061 Uiso 1 1 calc R
C33 C -0.0002(4) -0.4611(4) 0.0279(4) 0.0491(18) Uani 1 1 d .
H33 H 0.0500 -0.4360 0.0525 0.059 Uiso 1 1 calc R
C41 C 0.3678(4) 0.3505(4) 0.2787(4) 0.0510(17) Uani 1 1 d .
H41 H 0.3885 0.3742 0.3301 0.061 Uiso 1 1 calc R
C42 C 0.3095(4) 0.2800(5) 0.2726(4) 0.0560(19) Uani 1 1 d .
H42 H 0.2905 0.2593 0.3190 0.067 Uiso 1 1 calc R
C43 C 0.2794(4) 0.2402(4) 0.1980(4) 0.0481(17) Uani 1 1 d .
C44 C 0.3069(4) 0.2774(4) 0.1307(4) 0.0526(18) Uani 1 1 d .
H44 H 0.2866 0.2550 0.0788 0.063 Uiso 1 1 calc R
C45 C 0.3656(4) 0.3491(4) 0.1420(4) 0.0478(17) Uani 1 1 d .
H45 H 0.3847 0.3724 0.0965 0.057 Uiso 1 1 calc R
C46 C 0.2183(4) 0.1619(4) 0.1899(5) 0.064(2) Uani 1 1 d .
H46A H 0.1832 0.1655 0.1370 0.077 Uiso 1 1 calc R
H46B H 0.1837 0.1686 0.2312 0.077 Uiso 1 1 calc R
C47 C 0.2617(4) 0.0648(4) 0.1993(4) 0.0540(18) Uani 1 1 d .
H47A H 0.2858 0.0522 0.1511 0.065 Uiso 1 1 calc R
H47B H 0.3061 0.0667 0.2456 0.065 Uiso 1 1 calc R
C48 C 0.2039(3) -0.0139(4) 0.2110(4) 0.0403(15) Uani 1 1 d .
C49 C 0.1638(4) -0.0159(4) 0.2775(4) 0.0495(17) Uani 1 1 d .
H49 H 0.1728 0.0321 0.3159 0.059 Uiso 1 1 calc R
C410 C 0.1105(4) -0.0880(4) 0.2877(4) 0.0456(16) Uani 1 1 d .
H410 H 0.0834 -0.0866 0.3323 0.055 Uiso 1 1 calc R
C411 C 0.1361(3) -0.1591(4) 0.1718(4) 0.0401(15) Uani 1 1 d .
H411 H 0.1279 -0.2091 0.1354 0.048 Uiso 1 1 calc R
C412 C 0.1886(4) -0.0879(4) 0.1571(4) 0.0434(16) Uani 1 1 d .
H412 H 0.2136 -0.0899 0.1111 0.052 Uiso 1 1 calc R
C51 C 0.6316(3) 0.3839(4) 0.1632(4) 0.0405(15) Uani 1 1 d .
H51 H 0.6284 0.4329 0.1260 0.049 Uiso 1 1 calc R
C52 C 0.6877(4) 0.3131(4) 0.1585(4) 0.0475(17) Uani 1 1 d .
H52 H 0.7201 0.3146 0.1179 0.057 Uiso 1 1 calc R
C53 C 0.6961(4) 0.2394(4) 0.2142(4) 0.0465(17) Uani 1 1 d .
C54 C 0.6447(4) 0.2424(4) 0.2722(4) 0.0513(18) Uani 1 1 d .
H54 H 0.6480 0.1954 0.3115 0.062 Uiso 1 1 calc R
C55 C 0.5890(4) 0.3141(4) 0.2721(4) 0.0457(17) Uani 1 1 d .
H55 H 0.5546 0.3134 0.3109 0.055 Uiso 1 1 calc R
C56 C 0.7583(4) 0.1615(4) 0.2134(5) 0.070(2) Uani 1 1 d .
H56A H 0.7777 0.1632 0.1616 0.084 Uiso 1 1 calc R
H56B H 0.8051 0.1739 0.2557 0.084 Uiso 1 1 calc R
C57 C -0.2707(5) 0.0711(5) 0.2249(7) 0.123(4) Uani 1 1 d .
H57A H -0.3139 0.0557 0.1797 0.148 Uiso 1 1 calc R
H57B H -0.2947 0.0703 0.2742 0.148 Uiso 1 1 calc R
C58 C -0.2033(5) -0.0041(5) 0.2315(6) 0.078(3) Uani 1 1 d .
C59 C -0.1691(4) -0.0429(5) 0.3058(5) 0.066(2) Uani 1 1 d .
H59 H -0.1847 -0.0209 0.3535 0.079 Uiso 1 1 calc R
C510 C -0.1123(4) -0.1136(4) 0.3089(4) 0.0514(18) Uani 1 1 d .
H510 H -0.0903 -0.1391 0.3593 0.062 Uiso 1 1 calc R
C511 C -0.1195(4) -0.1091(5) 0.1700(5) 0.066(2) Uani 1 1 d .
H511 H -0.1027 -0.1318 0.1231 0.079 Uiso 1 1 calc R
C512 C -0.1762(5) -0.0382(5) 0.1633(6) 0.085(3) Uani 1 1 d .
H512 H -0.1964 -0.0128 0.1125 0.102 Uiso 1 1 calc R
O1W O 0.7119(3) 0.6090(4) 0.0514(3) 0.0761(15) Uani 1 1 d D
H1WA H 0.677(3) 0.612(5) 0.090(3) 0.091 Uiso 1 1 d D
H1WB H 0.758(3) 0.644(4) 0.075(4) 0.091 Uiso 1 1 d D
O2W O 0.2842(3) 0.5542(4) 0.0375(4) 0.0868(17) Uani 1 1 d D
H2WA H 0.334(2) 0.561(5) 0.072(4) 0.104 Uiso 1 1 d D
H2WB H 0.276(5) 0.499(3) 0.007(4) 0.104 Uiso 1 1 d D
O3W O 0.2058(4) 0.7700(4) 0.5159(4) 0.0990(19) Uani 1 1 d D
H3WA H 0.205(5) 0.832(2) 0.534(5) 0.119 Uiso 1 1 d D
H3WB H 0.160(3) 0.779(6) 0.476(4) 0.119 Uiso 1 1 d D
O4W O 0.6994(5) 0.4009(6) 0.5076(4) 0.123(2) Uani 1 1 d D
H4WA H 0.654(4) 0.410(7) 0.467(4) 0.148 Uiso 1 1 d D
H4WB H 0.724(6) 0.344(4) 0.498(6) 0.148 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
O13 Zn1 O11 106.1(2) . .
O13 Zn1 N51 123.7(2) . .
O11 Zn1 N51 117.95(18) . .
O13 Zn1 N41 111.3(2) . .
O11 Zn1 N41 97.80(18) . .
N51 Zn1 N41 96.26(17) . .
O31 Zn2 O21 104.3(2) . .
O31 Zn2 N42 98.07(18) . .
O21 Zn2 N42 129.58(19) . .
O31 Zn2 N52 114.5(2) . .
O21 Zn2 N52 113.52(19) . .
N42 Zn2 N52 96.41(18) . .
C11 O11 Zn1 111.7(4) . .
C16 O13 Zn1 116.2(4) . .
C21 O21 Zn2 108.5(4) . .
C31 O31 Zn2 118.3(4) . .
C41 N41 C45 116.7(5) . .
C41 N41 Zn1 124.0(4) . .
C45 N41 Zn1 118.9(4) . .
C411 N42 C410 117.3(5) . .
C411 N42 Zn2 123.5(4) . .
C410 N42 Zn2 118.0(4) . .
C51 N51 C55 116.8(5) . .
C51 N51 Zn1 125.7(4) . .
C55 N51 Zn1 117.4(4) . .
C510 N52 C511 118.0(6) . .
C510 N52 Zn2 124.0(5) . .
C511 N52 Zn2 117.9(5) . .
O12 C11 O11 121.6(6) . .
O12 C11 C12 120.9(6) . .
O11 C11 C12 117.5(6) . .
C13 C12 C11 124.0(6) . .
C13 C12 H12 118.0 . .
C11 C12 H12 118.0 . .
C12 C13 C14 127.3(6) . .
C12 C13 H13 116.3 . .
C14 C13 H13 116.3 . .
C15 C14 C13 124.6(6) 4_575 .
C15 C14 H14 117.7 4_575 .
C13 C14 H14 117.7 . .
C14 C15 C16 124.6(6) 4_576 .
C14 C15 H15 117.7 4_576 .
C16 C15 H15 117.7 . .
O14 C16 O13 122.3(7) . .
O14 C16 C15 117.6(7) . .
O13 C16 C15 120.0(6) . .
O22 C21 O21 122.3(6) . .
O22 C21 C22 120.0(6) . .
O21 C21 C22 117.7(6) . .
C23 C22 C21 128.6(7) . .
C23 C22 H22 115.7 . .
C21 C22 H22 115.7 . .
C22 C23 C23 127.0(8) . 3_546
C22 C23 H23 116.5 . .
C23 C23 H23 116.5 3_546 .
O31 C31 O32 125.9(6) . .
O31 C31 C32 116.7(6) . .
O32 C31 C32 117.4(6) . .
C33 C32 C31 124.1(6) . .
C33 C32 H32 117.9 . .
C31 C32 H32 117.9 . .
C32 C33 C33 123.0(8) . 3_545
C32 C33 H33 118.5 . .
C33 C33 H33 118.5 3_545 .
N41 C41 C42 123.3(6) . .
N41 C41 H41 118.3 . .
C42 C41 H41 118.3 . .
C43 C42 C41 120.2(6) . .
C43 C42 H42 119.9 . .
C41 C42 H42 119.9 . .
C42 C43 C44 117.1(6) . .
C42 C43 C46 121.4(6) . .
C44 C43 C46 121.4(7) . .
C43 C44 C45 119.0(6) . .
C43 C44 H44 120.5 . .
C45 C44 H44 120.5 . .
N41 C45 C44 123.4(6) . .
N41 C45 H45 118.3 . .
C44 C45 H45 118.3 . .
C43 C46 C47 111.3(5) . .
C43 C46 H46A 109.4 . .
C47 C46 H46A 109.4 . .
C43 C46 H46B 109.4 . .
C47 C46 H46B 109.4 . .
H46A C46 H46B 108.0 . .
C48 C47 C46 112.6(5) . .
C48 C47 H47A 109.1 . .
C46 C47 H47A 109.1 . .
C48 C47 H47B 109.1 . .
C46 C47 H47B 109.1 . .
H47A C47 H47B 107.8 . .
C412 C48 C49 116.5(5) . .
C412 C48 C47 122.3(6) . .
C49 C48 C47 121.2(5) . .
C410 C49 C48 120.9(6) . .
C410 C49 H49 119.5 . .
C48 C49 H49 119.5 . .
N42 C410 C49 122.0(6) . .
N42 C410 H410 119.0 . .
C49 C410 H410 119.0 . .
N42 C411 C412 123.6(5) . .
N42 C411 H411 118.2 . .
C412 C411 H411 118.2 . .
C48 C412 C411 119.7(6) . .
C48 C412 H412 120.1 . .
C411 C412 H412 120.1 . .
N51 C51 C52 123.4(5) . .
N51 C51 H51 118.3 . .
C52 C51 H51 118.3 . .
C51 C52 C53 120.3(6) . .
C51 C52 H52 119.9 . .
C53 C52 H52 119.9 . .
C54 C53 C52 116.0(5) . .
C54 C53 C56 121.5(6) . .
C52 C53 C56 122.5(6) . .
C55 C54 C53 120.5(6) . .
C55 C54 H54 119.8 . .
C53 C54 H54 119.8 . .
N51 C55 C54 123.0(5) . .
N51 C55 H55 118.5 . .
C54 C55 H55 118.5 . .
C57 C56 C53 115.2(6) 1_655 .
C57 C56 H56A 108.5 1_655 .
C53 C56 H56A 108.5 . .
C57 C56 H56B 108.5 1_655 .
C53 C56 H56B 108.5 . .
H56A C56 H56B 107.5 . .
C56 C57 C58 113.2(6) 1_455 .
C56 C57 H57A 108.9 1_455 .
C58 C57 H57A 108.9 . .
C56 C57 H57B 108.9 1_455 .
C58 C57 H57B 108.9 . .
H57A C57 H57B 107.8 . .
C512 C58 C59 117.2(7) . .
C512 C58 C57 121.3(9) . .
C59 C58 C57 121.5(8) . .
C510 C59 C58 119.9(7) . .
C510 C59 H59 120.0 . .
C58 C59 H59 120.0 . .
N52 C510 C59 122.5(7) . .
N52 C510 H510 118.7 . .
C59 C510 H510 118.7 . .
N52 C511 C512 121.9(7) . .
N52 C511 H511 119.0 . .
C512 C511 H511 119.0 . .
C511 C512 C58 120.4(8) . .
C511 C512 H512 119.8 . .
C58 C512 H512 119.8 . .
H1WA O1W H1WB 104(6) . .
H2WA O2W H2WB 117(7) . .
H3WA O3W H3WB 92(7) . .
H4WA O4W H4WB 108(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O13 1.918(4) .
Zn1 O11 1.981(4) .
Zn1 N51 2.037(4) .
Zn1 N41 2.070(5) .
Zn2 O31 1.947(4) .
Zn2 O21 1.967(4) .
Zn2 N42 2.054(4) .
Zn2 N52 2.056(5) .
O11 C11 1.276(7) .
O12 C11 1.240(7) .
O13 C16 1.248(7) .
O14 C16 1.240(7) .
O21 C21 1.268(7) .
O22 C21 1.242(7) .
O31 C31 1.245(7) .
O32 C31 1.252(7) .
N41 C41 1.330(7) .
N41 C45 1.340(7) .
N42 C411 1.329(6) .
N42 C410 1.345(7) .
N51 C51 1.329(7) .
N51 C55 1.350(7) .
N52 C510 1.330(7) .
N52 C511 1.352(8) .
C11 C12 1.485(8) .
C12 C13 1.315(8) .
C12 H12 0.9300 .
C13 C14 1.442(8) .
C13 H13 0.9300 .
C14 C15 1.321(8) 4_575
C14 H14 0.9300 .
C15 C14 1.321(8) 4_576
C15 C16 1.487(9) .
C15 H15 0.9300 .
C21 C22 1.492(9) .
C22 C23 1.285(8) .
C22 H22 0.9300 .
C23 C23 1.459(11) 3_546
C23 H23 0.9300 .
C31 C32 1.523(8) .
C32 C33 1.309(8) .
C32 H32 0.9300 .
C33 C33 1.448(12) 3_545
C33 H33 0.9300 .
C41 C42 1.382(8) .
C41 H41 0.9300 .
C42 C43 1.381(9) .
C42 H42 0.9300 .
C43 C44 1.383(8) .
C43 C46 1.494(8) .
C44 C45 1.398(8) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 C47 1.554(8) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.505(7) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C412 1.380(8) .
C48 C49 1.385(8) .
C49 C410 1.379(7) .
C49 H49 0.9300 .
C410 H410 0.9300 .
C411 C412 1.382(7) .
C411 H411 0.9300 .
C412 H412 0.9300 .
C51 C52 1.379(7) .
C51 H51 0.9300 .
C52 C53 1.393(8) .
C52 H52 0.9300 .
C53 C54 1.390(8) .
C53 C56 1.513(8) .
C54 C55 1.373(7) .
C54 H54 0.9300 .
C55 H55 0.9300 .
C56 C57 1.397(9) 1_655
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C56 1.397(9) 1_455
C57 C58 1.534(9) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 C512 1.378(11) .
C58 C59 1.386(11) .
C59 C510 1.371(8) .
C59 H59 0.9300 .
C510 H510 0.9300 .
C511 C512 1.367(8) .
C511 H511 0.9300 .
C512 H512 0.9300 .
O1W H1WA 0.930(2) .
O1W H1WB 0.930(2) .
O2W H2WA 0.930(2) .
O2W H2WB 0.930(2) .
O3W H3WA 0.930(2) .
O3W H3WB 0.930(2) .
O4W H4WA 0.930(2) .
O4W H4WB 0.930(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O13 Zn1 O11 C11 78.2(4) . .
N51 Zn1 O11 C11 -65.5(4) . .
N41 Zn1 O11 C11 -166.9(4) . .
O11 Zn1 O13 C16 -164.4(5) . .
N51 Zn1 O13 C16 -23.3(6) . .
N41 Zn1 O13 C16 90.3(5) . .
O31 Zn2 O21 C21 157.3(4) . .
N42 Zn2 O21 C21 43.8(5) . .
N52 Zn2 O21 C21 -77.4(5) . .
O21 Zn2 O31 C31 77.1(5) . .
N42 Zn2 O31 C31 -148.5(5) . .
N52 Zn2 O31 C31 -47.6(5) . .
O13 Zn1 N41 C41 -34.8(5) . .
O11 Zn1 N41 C41 -145.5(5) . .
N51 Zn1 N41 C41 95.1(5) . .
O13 Zn1 N41 C45 153.0(4) . .
O11 Zn1 N41 C45 42.2(5) . .
N51 Zn1 N41 C45 -77.2(4) . .
O31 Zn2 N42 C411 0.3(5) . .
O21 Zn2 N42 C411 116.5(5) . .
N52 Zn2 N42 C411 -115.6(5) . .
O31 Zn2 N42 C410 167.7(4) . .
O21 Zn2 N42 C410 -76.1(5) . .
N52 Zn2 N42 C410 51.8(5) . .
O13 Zn1 N51 C51 -117.1(5) . .
O11 Zn1 N51 C51 19.8(5) . .
N41 Zn1 N51 C51 122.1(5) . .
O13 Zn1 N51 C55 66.9(5) . .
O11 Zn1 N51 C55 -156.1(4) . .
N41 Zn1 N51 C55 -53.9(5) . .
O31 Zn2 N52 C510 159.1(4) . .
O21 Zn2 N52 C510 39.5(5) . .
N42 Zn2 N52 C510 -99.0(5) . .
O31 Zn2 N52 C511 -23.7(5) . .
O21 Zn2 N52 C511 -143.3(5) . .
N42 Zn2 N52 C511 78.3(5) . .
Zn1 O11 C11 O12 9.7(8) . .
Zn1 O11 C11 C12 -171.9(4) . .
O12 C11 C12 C13 -13.7(10) . .
O11 C11 C12 C13 167.9(6) . .
C11 C12 C13 C14 179.1(6) . .
C12 C13 C14 C15 170.9(7) . 4_575
Zn1 O13 C16 O14 -10.2(9) . .
Zn1 O13 C16 C15 166.7(5) . .
C14 C15 C16 O14 -158.6(7) 4_576 .
C14 C15 C16 O13 24.4(10) 4_576 .
Zn2 O21 C21 O22 -0.9(8) . .
Zn2 O21 C21 C22 178.7(5) . .
O22 C21 C22 C23 -175.9(8) . .
O21 C21 C22 C23 4.5(12) . .
C21 C22 C23 C23 178.8(8) . 3_546
Zn2 O31 C31 O32 18.9(9) . .
Zn2 O31 C31 C32 -158.3(4) . .
O31 C31 C32 C33 -1.6(10) . .
O32 C31 C32 C33 -179.1(6) . .
C31 C32 C33 C33 177.8(7) . 3_545
C45 N41 C41 C42 -1.1(9) . .
Zn1 N41 C41 C42 -173.5(5) . .
N41 C41 C42 C43 2.5(10) . .
C41 C42 C43 C44 -3.3(10) . .
C41 C42 C43 C46 178.1(6) . .
C42 C43 C44 C45 2.9(9) . .
C46 C43 C44 C45 -178.5(6) . .
C41 N41 C45 C44 0.7(9) . .
Zn1 N41 C45 C44 173.5(5) . .
C43 C44 C45 N41 -1.7(10) . .
C42 C43 C46 C47 -89.7(8) . .
C44 C43 C46 C47 91.8(8) . .
C43 C46 C47 C48 166.7(6) . .
C46 C47 C48 C412 119.1(7) . .
C46 C47 C48 C49 -61.6(8) . .
C412 C48 C49 C410 -0.9(9) . .
C47 C48 C49 C410 179.7(6) . .
C411 N42 C410 C49 -0.6(9) . .
Zn2 N42 C410 C49 -168.8(5) . .
C48 C49 C410 N42 1.6(10) . .
C410 N42 C411 C412 -1.0(9) . .
Zn2 N42 C411 C412 166.5(4) . .
C49 C48 C412 C411 -0.6(9) . .
C47 C48 C412 C411 178.8(5) . .
N42 C411 C412 C48 1.6(9) . .
C55 N51 C51 C52 1.1(8) . .
Zn1 N51 C51 C52 -174.9(4) . .
N51 C51 C52 C53 -1.6(9) . .
C51 C52 C53 C54 0.6(9) . .
C51 C52 C53 C56 -178.2(6) . .
C52 C53 C54 C55 0.8(9) . .
C56 C53 C54 C55 179.6(6) . .
C51 N51 C55 C54 0.4(9) . .
Zn1 N51 C55 C54 176.7(5) . .
C53 C54 C55 N51 -1.4(10) . .
C54 C53 C56 C57 44.2(11) . 1_655
C52 C53 C56 C57 -137.1(8) . 1_655
C56 C57 C58 C512 -78.3(12) 1_455 .
C56 C57 C58 C59 103.8(10) 1_455 .
C512 C58 C59 C510 -1.6(11) . .
C57 C58 C59 C510 176.5(6) . .
C511 N52 C510 C59 0.3(9) . .
Zn2 N52 C510 C59 177.5(5) . .
C58 C59 C510 N52 0.5(10) . .
C510 N52 C511 C512 0.0(10) . .
Zn2 N52 C511 C512 -177.4(5) . .
N52 C511 C512 C58 -1.1(12) . .
C59 C58 C512 C511 1.8(12) . .
C57 C58 C512 C511 -176.2(7) . .
