#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:42:28 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180351 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/20/7202070.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_7202070
loop_
_publ_author_name
'Adarsh, N. N.'
'Kumar, D. Krishna'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Zn(II) metal--organic frameworks (MOFs) derived from a
 bis-pyridyl-bis-urea ligand: effects of crystallization solvents on
 the structures and anion binding properties
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1565
_journal_paper_doi               10.1039/b803410a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C34 H52 N12 O14 S Zn'
_chemical_formula_weight         950.31
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.712(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1959(16)
_cell_length_b                   13.9981(17)
_cell_length_c                   23.607(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4345.9(9)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXLTL'
_computing_publication_material  'MERCURY 1.4.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA 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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0915
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25460
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.9729
_exptl_absorpt_correction_T_min  0.7555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.310
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0880
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2359
_reflns_number_gt                6792
_reflns_number_total             9920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803410a.txt
_cod_data_source_block           an362q1m
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7202070
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.75929(4) 0.25170(4) 0.99647(2) 0.01220(17) Uani 1 1 d . . .
N1 N 0.6082(3) 0.3194(3) 0.97770(17) 0.0166(9) Uani 1 1 d . . .
C2 C 0.5612(4) 0.3566(4) 1.0211(2) 0.0311(14) Uani 1 1 d . . .
H2 H 0.5964 0.3601 1.0569 0.037 Uiso 1 1 calc R . .
C3 C 0.4627(4) 0.3896(5) 1.0142(3) 0.0430(17) Uani 1 1 d . . .
H3 H 0.4326 0.4151 1.0451 0.052 Uiso 1 1 calc R . .
C4 C 0.4083(4) 0.3850(4) 0.9617(2) 0.0311(14) Uani 1 1 d . . .
H4 H 0.3412 0.4059 0.9568 0.037 Uiso 1 1 calc R . .
C5 C 0.4569(4) 0.3484(3) 0.9169(2) 0.0190(11) Uani 1 1 d . . .
C6 C 0.5576(3) 0.3175(3) 0.9273(2) 0.0156(10) Uani 1 1 d . . .
H6 H 0.5906 0.2942 0.8968 0.019 Uiso 1 1 calc R . .
N7 N 0.4121(3) 0.3365(3) 0.86141(19) 0.0276(11) Uani 1 1 d . . .
H7 H 0.4418 0.2992 0.8390 0.033 Uiso 1 1 calc R . .
C8 C 0.3238(5) 0.3805(5) 0.8406(3) 0.0414(16) Uani 1 1 d . . .
O9 O 0.2823(3) 0.4452(3) 0.86564(17) 0.0459(12) Uani 1 1 d . . .
N10 N 0.3018(7) 0.3646(7) 0.7865(4) 0.023(2) Uiso 0.47 1 d P . .
N10' N 0.2745(8) 0.3272(7) 0.7923(4) 0.038(3) Uiso 0.53 1 d P . .
C11 C 0.2031(9) 0.4079(9) 0.7613(5) 0.028(3) Uiso 0.51 1 d P . .
C11' C 0.1775(12) 0.3625(12) 0.7610(7) 0.058(4) Uiso 0.49 1 d P . .
C12 C 0.1896(5) 0.3817(6) 0.7021(3) 0.062(2) Uani 1 1 d . . .
N13 N 0.1047(4) 0.4417(4) 0.6793(2) 0.0447(15) Uani 1 1 d . . .
H13 H 0.0907 0.4922 0.6979 0.054 Uiso 1 1 calc R . .
C14 C 0.0489(4) 0.4224(4) 0.6318(2) 0.0262(13) Uani 1 1 d . . .
O15 O 0.0626(3) 0.3526(2) 0.60110(17) 0.0288(9) Uani 1 1 d . . .
N16 N -0.0278(3) 0.4872(3) 0.61902(18) 0.0236(10) Uani 1 1 d . . .
H16 H -0.0402 0.5261 0.6458 0.028 Uiso 1 1 calc R . .
C17 C -0.0876(3) 0.4978(3) 0.5686(2) 0.0163(10) Uani 1 1 d . . .
C18 C -0.1343(3) 0.5857(3) 0.5597(2) 0.0153(10) Uani 1 1 d . . .
H18 H -0.1220 0.6322 0.5875 0.018 Uiso 1 1 calc R . .
N19 N -0.1962(3) 0.6083(3) 0.51364(17) 0.0139(8) Uani 1 1 d . . .
C20 C -0.2119(3) 0.5413(3) 0.4730(2) 0.0143(10) Uani 1 1 d . . .
H20 H -0.2547 0.5547 0.4408 0.017 Uiso 1 1 calc R . .
C21 C -0.1655(4) 0.4527(3) 0.4783(2) 0.0206(11) Uani 1 1 d . . .
H21 H -0.1771 0.4080 0.4493 0.025 Uiso 1 1 calc R . .
C22 C -0.1035(4) 0.4298(3) 0.5250(2) 0.0184(11) Uani 1 1 d . . .
H22 H -0.0721 0.3703 0.5282 0.022 Uiso 1 1 calc R . .
N23 N 0.9093(3) 0.1846(2) 1.01765(17) 0.0142(8) Uani 1 1 d . . .
C24 C 0.9651(4) 0.1494(4) 0.9774(2) 0.0215(11) Uani 1 1 d . . .
H24 H 0.9383 0.1507 0.9397 0.026 Uiso 1 1 calc R . .
C25 C 1.0609(4) 0.1115(4) 0.9901(2) 0.0301(13) Uani 1 1 d . . .
H25 H 1.0963 0.0858 0.9612 0.036 Uiso 1 1 calc R . .
C26 C 1.1042(4) 0.1115(4) 1.0452(2) 0.0285(13) Uani 1 1 d . . .
H26 H 1.1693 0.0874 1.0539 0.034 Uiso 1 1 calc R . .
C27 C 1.0483(4) 0.1484(3) 1.0876(2) 0.0175(10) Uani 1 1 d . . .
C28 C 0.9507(3) 0.1817(3) 1.0713(2) 0.0158(10) Uani 1 1 d . . .
H28 H 0.9116 0.2035 1.0997 0.019 Uiso 1 1 calc R . .
N29 N 1.0822(3) 0.1582(3) 1.14448(18) 0.0255(10) Uani 1 1 d . . .
H29 H 1.0521 0.2006 1.1634 0.031 Uiso 1 1 calc R . .
C30 C 1.1591(4) 0.1074(3) 1.1739(2) 0.0218(11) Uani 1 1 d . . .
O31 O 1.2080(3) 0.0453(2) 1.15108(15) 0.0270(9) Uani 1 1 d . . .
N32 N 1.1743(3) 0.1332(3) 1.22896(18) 0.0249(10) Uani 1 1 d . . .
H32 H 1.1390 0.1791 1.2415 0.030 Uiso 1 1 calc R . .
C33 C 1.2487(4) 0.0852(3) 1.2675(2) 0.0212(11) Uani 1 1 d . . .
H33A H 1.2517 0.0184 1.2569 0.025 Uiso 1 1 calc R . .
H33B H 1.2267 0.0882 1.3057 0.025 Uiso 1 1 calc R . .
C34 C 1.3554(4) 0.1281(3) 1.2680(2) 0.0192(11) Uani 1 1 d . . .
H34A H 1.3737 0.1353 1.2292 0.023 Uiso 1 1 calc R . .
H34B H 1.3561 0.1908 1.2854 0.023 Uiso 1 1 calc R . .
N35 N 1.4288(3) 0.0671(3) 1.29926(17) 0.0187(9) Uani 1 1 d . . .
H35 H 1.4502 0.0177 1.2821 0.022 Uiso 1 1 calc R . .
C36 C 1.4656(3) 0.0822(3) 1.3529(2) 0.0143(10) Uani 1 1 d . . .
O37 O 1.4523(2) 0.1563(2) 1.38080(14) 0.0181(7) Uani 1 1 d . . .
N38 N 1.5228(3) 0.0071(3) 1.37586(16) 0.0159(9) Uani 1 1 d . . .
H38 H 1.5245 -0.0428 1.3547 0.019 Uiso 1 1 calc R . .
C39 C 1.5776(3) 0.0012(3) 1.4281(2) 0.0135(10) Uani 1 1 d . . .
C40 C 1.6206(3) -0.0877(3) 1.4426(2) 0.0144(10) Uani 1 1 d . . .
H40 H 1.6086 -0.1374 1.4168 0.017 Uiso 1 1 calc R . .
N41 N 1.6769(3) -0.1069(3) 1.49027(16) 0.0131(8) Uani 1 1 d . . .
C42 C 1.6936(3) -0.0348(3) 1.5276(2) 0.0163(10) Uani 1 1 d . . .
H42 H 1.7330 -0.0458 1.5615 0.020 Uiso 1 1 calc R . .
C43 C 1.6537(4) 0.0553(3) 1.5169(2) 0.0179(11) Uani 1 1 d . . .
H43 H 1.6667 0.1034 1.5436 0.022 Uiso 1 1 calc R . .
C44 C 1.5957(3) 0.0750(3) 1.4678(2) 0.0149(10) Uani 1 1 d . . .
H44 H 1.5690 0.1357 1.4608 0.018 Uiso 1 1 calc R . .
O45 O 0.7826(2) 0.2606(2) 0.90894(14) 0.0162(7) Uani 1 1 d . . .
O46 O 0.7323(2) 0.2405(2) 1.08376(14) 0.0166(7) Uani 1 1 d . . .
S47 S 0.48261(9) 0.16930(9) 0.74986(5) 0.0189(3) Uani 1 1 d . . .
O48 O 0.5193(3) 0.2597(3) 0.77533(17) 0.0324(10) Uani 1 1 d . . .
O49 O 0.3748(3) 0.1557(3) 0.76086(16) 0.0354(10) Uani 1 1 d . . .
O50 O 0.4934(3) 0.1695(2) 0.68871(14) 0.0235(8) Uani 1 1 d . . .
O51 O 0.5439(3) 0.0902(3) 0.77636(16) 0.0366(10) Uani 1 1 d . . .
O60 O 0.7444(3) 0.1397(2) 0.82115(14) 0.0248(8) Uani 1 1 d . . .
C57 C 0.0986(6) 0.0676(6) 0.8270(3) 0.069(3) Uani 1 1 d . . .
C58 C 0.0435(7) 0.0162(7) 0.7730(4) 0.099(3) Uani 1 1 d . . .
H58A H 0.0648 0.0450 0.7391 0.148 Uiso 1 1 calc R . .
H58B H -0.0288 0.0228 0.7737 0.148 Uiso 1 1 calc R . .
H58C H 0.0610 -0.0504 0.7737 0.148 Uiso 1 1 calc R . .
C59 C 0.1204(11) 0.1753(10) 0.8225(6) 0.080(4) Uiso 0.67 1 d P . .
C59' C 0.0453(18) 0.1594(16) 0.8299(10) 0.053(6) Uiso 0.33 1 d P . .
O56 O 0.1402(5) 0.0205(4) 0.8638(2) 0.084(2) Uani 1 1 d . . .
O52 O 0.1325(4) 0.9688(3) 0.36466(18) 0.0489(12) Uani 1 1 d . . .
C53 C 0.1384(5) 0.8893(4) 0.3467(2) 0.0369(15) Uani 1 1 d . . .
C54 C 0.2390(6) 0.8459(5) 0.3358(3) 0.060(2) Uani 1 1 d . . .
H54A H 0.2921 0.8917 0.3446 0.089 Uiso 1 1 calc R . .
H54B H 0.2384 0.8278 0.2966 0.089 Uiso 1 1 calc R . .
H54C H 0.2509 0.7905 0.3593 0.089 Uiso 1 1 calc R . .
C55 C 0.0463(6) 0.8245(5) 0.3371(3) 0.060(2) Uani 1 1 d . . .
H55A H 0.0530 0.7717 0.3631 0.090 Uiso 1 1 calc R . .
H55B H 0.0417 0.8009 0.2988 0.090 Uiso 1 1 calc R . .
H55C H -0.0141 0.8599 0.3433 0.090 Uiso 1 1 calc R . .
O61 O 0.2652(3) 0.6310(3) 0.83251(15) 0.0276(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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
O45 Zn1 O46 178.46(11) . . ?
O45 Zn1 N41 90.06(13) . 2_757 ?
O46 Zn1 N41 91.22(13) . 2_757 ?
O45 Zn1 N19 91.86(13) . 2_546 ?
O46 Zn1 N19 86.88(13) . 2_546 ?
N41 Zn1 N19 177.94(14) 2_757 2_546 ?
O45 Zn1 N23 92.66(14) . . ?
O46 Zn1 N23 88.15(14) . . ?
N41 Zn1 N23 91.45(14) 2_757 . ?
N19 Zn1 N23 87.72(13) 2_546 . ?
O45 Zn1 N1 88.88(14) . . ?
O46 Zn1 N1 90.31(13) . . ?
N41 Zn1 N1 88.34(14) 2_757 . ?
N19 Zn1 N1 92.44(14) 2_546 . ?
N23 Zn1 N1 178.44(14) . . ?
C6 N1 C2 117.8(4) . . ?
C6 N1 Zn1 123.5(3) . . ?
C2 N1 Zn1 118.4(3) . . ?
N1 C2 C3 121.9(5) . . ?
N1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 117.6(5) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
C4 C5 C6 118.4(5) . . ?
C4 C5 N7 125.0(5) . . ?
C6 C5 N7 116.6(4) . . ?
N1 C6 C5 123.8(4) . . ?
N1 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
C8 N7 C5 124.2(4) . . ?
C8 N7 H7 117.9 . . ?
C5 N7 H7 117.9 . . ?
O9 C8 N10 121.5(6) . . ?
O9 C8 N7 123.7(6) . . ?
N10 C8 N7 112.8(6) . . ?
O9 C8 N10' 124.0(6) . . ?
N7 C8 N10' 111.0(6) . . ?
C8 N10 C11 115.5(8) . . ?
C8 N10 C11' 118.6(9) . . ?
C8 N10' C11' 121.2(10) . . ?
C8 N10' C11 101.7(8) . . ?
C11' C11 C12 75.3(18) . . ?
C11' C11 N10 92.2(19) . . ?
C12 C11 N10 108.2(8) . . ?
C12 C11 N10' 106.5(8) . . ?
C11 C11' C12 75.8(18) . . ?
C12 C11' N10' 112.2(11) . . ?
C12 C11' N10 99.0(10) . . ?
C11' C12 N13 108.6(8) . . ?
C11 C12 N13 103.9(6) . . ?
C14 N13 C12 123.5(5) . . ?
C14 N13 H13 118.3 . . ?
C12 N13 H13 118.3 . . ?
O15 C14 N13 124.2(5) . . ?
O15 C14 N16 122.2(5) . . ?
N13 C14 N16 113.7(5) . . ?
C14 N16 C17 128.2(5) . . ?
C14 N16 H16 115.9 . . ?
C17 N16 H16 115.9 . . ?
N16 C17 C18 116.2(4) . . ?
N16 C17 C22 126.8(4) . . ?
C18 C17 C22 117.0(5) . . ?
N19 C18 C17 124.4(4) . . ?
N19 C18 H18 117.8 . . ?
C17 C18 H18 117.8 . . ?
C18 N19 C20 117.4(4) . . ?
C18 N19 Zn1 120.5(3) . 2_556 ?
C20 N19 Zn1 122.0(3) . 2_556 ?
N19 C20 C21 121.3(4) . . ?
N19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 121.1(5) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C17 118.6(4) . . ?
C21 C22 H22 120.7 . . ?
C17 C22 H22 120.7 . . ?
C28 N23 C24 117.0(4) . . ?
C28 N23 Zn1 121.0(3) . . ?
C24 N23 Zn1 121.9(3) . . ?
N23 C24 C25 122.2(5) . . ?
N23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C26 C25 C24 120.4(5) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 118.4(5) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
N29 C27 C26 125.8(4) . . ?
N29 C27 C28 116.9(4) . . ?
C26 C27 C28 117.3(5) . . ?
N23 C28 C27 124.6(5) . . ?
N23 C28 H28 117.7 . . ?
C27 C28 H28 117.7 . . ?
C30 N29 C27 127.1(4) . . ?
C30 N29 H29 116.5 . . ?
C27 N29 H29 116.5 . . ?
O31 C30 N32 124.7(5) . . ?
O31 C30 N29 122.1(5) . . ?
N32 C30 N29 113.1(4) . . ?
C30 N32 C33 121.4(4) . . ?
C30 N32 H32 119.3 . . ?
C33 N32 H32 119.3 . . ?
N32 C33 C34 113.5(4) . . ?
N32 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
N32 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
N35 C34 C33 110.4(4) . . ?
N35 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
N35 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C36 N35 C34 124.5(4) . . ?
C36 N35 H35 117.7 . . ?
C34 N35 H35 117.7 . . ?
O37 C36 N35 125.1(4) . . ?
O37 C36 N38 121.5(4) . . ?
N35 C36 N38 113.4(4) . . ?
C36 N38 C39 128.8(4) . . ?
C36 N38 H38 115.6 . . ?
C39 N38 H38 115.6 . . ?
N38 C39 C40 116.4(4) . . ?
N38 C39 C44 126.9(4) . . ?
C40 C39 C44 116.6(4) . . ?
N41 C40 C39 125.3(4) . . ?
N41 C40 H40 117.4 . . ?
C39 C40 H40 117.4 . . ?
C40 N41 C42 117.0(4) . . ?
C40 N41 Zn1 119.6(3) . 2_747 ?
C42 N41 Zn1 123.4(3) . 2_747 ?
N41 C42 C43 121.7(4) . . ?
N41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C44 C43 C42 121.3(4) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C39 118.1(4) . . ?
C43 C44 H44 120.9 . . ?
C39 C44 H44 120.9 . . ?
O50 S47 O48 110.3(2) . 1 ?
O50 S47 O48 110.3(2) . . ?
O50 S47 O49 110.3(2) . . ?
O48 S47 O49 109.2(2) 1 . ?
O48 S47 O49 109.2(2) . . ?
O50 S47 O51 108.9(2) . . ?
O48 S47 O51 108.8(2) 1 . ?
O48 S47 O51 108.8(2) . . ?
O49 S47 O51 109.3(2) . . ?
O56 C57 C59' 130.2(12) . . ?
O56 C57 C59 121.1(10) . . ?
O56 C57 C58 119.3(8) . . ?
C59' C57 C58 104.1(11) . . ?
C59 C57 C58 117.7(8) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59' C59 C57 66.1(15) . . ?
C59 C59' C57 73.3(16) . . ?
O52 C53 C54 121.5(6) . . ?
O52 C53 C55 122.2(6) . . ?
C54 C53 C55 116.2(6) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O45 2.118(3) . ?
Zn1 O46 2.126(3) . ?
Zn1 N41 2.163(4) 2_757 ?
Zn1 N19 2.179(4) 2_546 ?
Zn1 N23 2.211(4) . ?
Zn1 N1 2.219(4) . ?
N1 C6 1.316(6) . ?
N1 C2 1.345(6) . ?
C2 C3 1.377(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(6) . ?
C5 N7 1.402(6) . ?
C6 H6 0.9300 . ?
N7 C8 1.373(7) . ?
N7 H7 0.8600 . ?
C8 O9 1.233(7) . ?
C8 N10 1.306(11) . ?
C8 N10' 1.468(12) . ?
N10 N10' 0.656(12) . ?
N10 C11 1.513(14) . ?
N10 C11' 1.701(19) . ?
N10' C11' 1.508(18) . ?
N10' C11 1.608(15) . ?
C11 C11' 0.719(17) . ?
C11 C12 1.442(13) . ?
C11' C12 1.439(17) . ?
C12 N13 1.467(7) . ?
N13 C14 1.318(7) . ?
N13 H13 0.8600 . ?
C14 O15 1.239(6) . ?
C14 N16 1.375(6) . ?
N16 C17 1.381(6) . ?
N16 H16 0.8600 . ?
C17 C18 1.385(6) . ?
C17 C22 1.403(7) . ?
C18 N19 1.343(6) . ?
C18 H18 0.9300 . ?
N19 C20 1.345(6) . ?
N19 Zn1 2.179(4) 2_556 ?
C20 C21 1.384(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.357(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
N23 C28 1.337(6) . ?
N23 C24 1.343(6) . ?
C24 C25 1.381(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.390(7) . ?
C26 H26 0.9300 . ?
C27 N29 1.387(6) . ?
C27 C28 1.394(6) . ?
C28 H28 0.9300 . ?
N29 C30 1.379(6) . ?
N29 H29 0.8600 . ?
C30 O31 1.233(6) . ?
C30 N32 1.347(6) . ?
N32 C33 1.448(6) . ?
N32 H32 0.8600 . ?
C33 C34 1.529(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 N35 1.447(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
N35 C36 1.336(6) . ?
N35 H35 0.8600 . ?
C36 O37 1.248(5) . ?
C36 N38 1.378(5) . ?
N38 C39 1.380(6) . ?
N38 H38 0.8600 . ?
C39 C40 1.398(6) . ?
C39 C44 1.402(6) . ?
C40 N41 1.323(6) . ?
C40 H40 0.9300 . ?
N41 C42 1.347(6) . ?
N41 Zn1 2.163(4) 2_747 ?
C42 C43 1.381(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.363(6) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
S47 O50 1.462(3) . ?
S47 O48 1.466(3) 1 ?
S47 O48 1.466(3) . ?
S47 O49 1.479(4) . ?
S47 O51 1.480(4) . ?
C57 O56 1.189(8) . ?
C57 C59' 1.47(2) . ?
C57 C59 1.539(15) . ?
C57 C58 1.587(12) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C59' 1.04(2) . ?
O52 C53 1.197(7) . ?
C53 C54 1.501(9) . ?
C53 C55 1.519(8) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
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
N7 H7 O48 0.86 1.97 2.786(6) 158.9 1
N13 H13 O51 0.86 2.36 3.099(6) 143.7 2_556
N13 H13 O49 0.86 2.51 3.314(7) 154.9 2_556
N16 H16 O51 0.86 2.05 2.882(6) 163.0 2_556
N29 H29 O50 0.86 2.08 2.912(5) 161.9 4_666
N32 H32 O48 0.86 2.02 2.828(5) 156.4 4_666
N35 H35 O51 0.86 2.05 2.876(5) 160.1 3_757
N38 H38 O50 0.86 2.05 2.903(5) 169.9 3_757
