#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:25:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180138 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/35/7103510.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_7103510
loop_
_publ_author_name
'Sbircea, Lenuta'
'Sharma, Narain D'
'Clegg, William'
'Harrington, Ross W'
'Horton, Peter N'
'Hursthouse, Michael B'
'Apperley, David C'
'Boyd, Derek R'
'James, Stuart L'
_publ_section_title
;
 Chemoenzymatic synthesis of chiral 4,4'-bipyridyls and their
 metal-organic frameworks.
;
_journal_issue                   43
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5538
_journal_page_last               5540
_journal_paper_doi               10.1039/b812366g
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C22 H18 N2 O10 Zn2, 4 C3 H7 N O'
_chemical_formula_sum            'C34 H46 N6 O14 Zn2'
_chemical_formula_weight         893.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 90.111(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7994(6)
_cell_length_b                   53.888(3)
_cell_length_c                   8.8039(6)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.24
_cell_volume                     4174.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX2 CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6893
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            31223
_diffrn_reflns_theta_full        24.22
_diffrn_reflns_theta_max         24.22
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.095(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         14545
_refine_ls_number_restraints     1501
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0959P)²+4.1691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                14227
_reflns_number_total             14545
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b812366g.txt
_cod_data_source_block           ssg1356
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7103510
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.26565(16) 0.253511(15) 0.17697(9) 0.0431(3) Uani 1 1 d . . .
Zn2 Zn 0.22756(17) 0.197880(15) 0.21188(9) 0.0504(3) Uani 1 1 d . . .
Zn3 Zn 0.56839(13) 0.451517(14) 0.33714(9) 0.0323(2) Uani 1 1 d . . .
Zn4 Zn 0.60378(12) 0.505930(14) 0.37088(9) 0.0321(2) Uani 1 1 d . . .
N1 N 0.3142(11) 0.29088(11) 0.1707(7) 0.049(2) Uani 1 1 d DU . .
N2 N 0.5261(9) 0.41544(12) 0.2923(7) 0.0360(16) Uani 1 1 d DU . .
C1 C 0.3085(10) 0.30632(13) 0.0475(8) 0.0327(17) Uani 1 1 d DU . .
C2 C 0.2340(14) 0.29528(15) -0.0845(10) 0.048(2) Uani 1 1 d DU . .
H2A H 0.1270 0.2931 -0.0619 0.058 Uiso 1 1 calc R . .
H2B H 0.2771 0.2790 -0.1020 0.058 Uiso 1 1 calc R . .
C3 C 0.2496(13) 0.31128(14) -0.2368(9) 0.044(2) Uani 1 1 d DU . .
H3A H 0.3484 0.3085 -0.2824 0.053 Uiso 1 1 calc R . .
H3B H 0.1720 0.3064 -0.3091 0.053 Uiso 1 1 calc R . .
C4 C 0.2318(11) 0.33786(14) -0.1978(8) 0.0394(18) Uani 1 1 d DU . .
H4 H 0.1311 0.3403 -0.1529 0.047 Uiso 1 1 calc R . .
C5 C 0.3527(10) 0.34693(15) -0.0841(8) 0.0351(17) Uani 1 1 d DU . .
H5 H 0.3311 0.3642 -0.0561 0.042 Uiso 1 1 calc R . .
C6 C 0.3548(10) 0.33098(12) 0.0583(7) 0.0313(17) Uani 1 1 d DU . .
C7 C 0.4109(11) 0.34006(13) 0.1955(9) 0.0373(18) Uani 1 1 d DU . .
C8 C 0.4198(12) 0.32362(15) 0.3183(9) 0.045(2) Uani 1 1 d DU . .
H8 H 0.4558 0.3291 0.4118 0.054 Uiso 1 1 calc R . .
C9 C 0.3750(14) 0.29929(14) 0.3004(9) 0.047(2) Uani 1 1 d DU . .
H9 H 0.3873 0.2883 0.3811 0.057 Uiso 1 1 calc R . .
C10 C 0.4275(13) 0.40249(15) 0.3805(9) 0.043(2) Uani 1 1 d DU . .
H10 H 0.3850 0.4103 0.4644 0.052 Uiso 1 1 calc R . .
C11 C 0.3880(13) 0.37832(16) 0.3508(9) 0.048(2) Uani 1 1 d DU . .
H11 H 0.3190 0.3701 0.4129 0.057 Uiso 1 1 calc R . .
C12 C 0.4532(11) 0.36604(13) 0.2248(8) 0.0347(16) Uani 1 1 d DU . .
C13 C 0.5536(12) 0.37931(15) 0.1372(10) 0.044(2) Uani 1 1 d DU . .
H13 H 0.6007 0.3718 0.0547 0.053 Uiso 1 1 calc R . .
C14 C 0.5845(13) 0.40376(16) 0.1720(10) 0.044(2) Uani 1 1 d DU . .
H14 H 0.6493 0.4126 0.1083 0.052 Uiso 1 1 calc R . .
O1 O 0.2395(10) 0.35149(11) -0.3354(6) 0.056(2) Uani 1 1 d DU . .
H1 H 0.2299 0.3663 -0.3172 0.084 Uiso 1 1 calc R . .
O2 O 0.5013(9) 0.34543(13) -0.1478(7) 0.0515(17) Uani 1 1 d DU . .
H2 H 0.5050 0.3539 -0.2253 0.077 Uiso 1 1 calc R . .
N3 N 0.2272(11) 0.16084(13) 0.2773(8) 0.059(2) Uani 1 1 d DU . .
N4 N 0.3557(10) 0.04165(11) 0.5672(7) 0.0392(18) Uani 1 1 d DU . .
C15 C 0.1126(12) 0.14494(17) 0.2659(12) 0.059(2) Uani 1 1 d DU . .
C16 C -0.0133(16) 0.1535(3) 0.177(2) 0.100(4) Uani 1 1 d DU . .
H16A H 0.0030 0.1494 0.0708 0.120 Uiso 1 1 calc R . .
H16B H -0.0225 0.1713 0.1856 0.120 Uiso 1 1 calc R . .
C17 C -0.1709(16) 0.1400(2) 0.2378(17) 0.086(3) Uani 1 1 d DU . .
H17A H -0.1929 0.1446 0.3420 0.104 Uiso 1 1 calc R . .
H17B H -0.2571 0.1443 0.1741 0.104 Uiso 1 1 calc R . .
C18 C -0.1315(14) 0.1127(2) 0.2247(16) 0.081(3) Uani 1 1 d DU . .
H18 H -0.0949 0.1078 0.1240 0.097 Uiso 1 1 calc R . .
C19 C -0.0171(14) 0.1064(2) 0.3583(13) 0.076(3) Uani 1 1 d DU . .
H19 H 0.0089 0.0888 0.3528 0.092 Uiso 1 1 calc R . .
C20 C 0.1263(12) 0.12153(17) 0.3273(13) 0.061(2) Uani 1 1 d DU . .
C21 C 0.2560(12) 0.11416(14) 0.3996(9) 0.049(2) Uani 1 1 d DU . .
C22 C 0.3758(17) 0.1305(2) 0.4075(19) 0.091(4) Uani 1 1 d DU . .
H22 H 0.4704 0.1255 0.4440 0.110 Uiso 1 1 calc R . .
C23 C 0.3493(19) 0.1550(2) 0.358(2) 0.102(4) Uani 1 1 d DU . .
H23 H 0.4192 0.1673 0.3822 0.123 Uiso 1 1 calc R . .
C24 C 0.419(2) 0.0504(2) 0.4421(15) 0.087(4) Uani 1 1 d DU . .
H24 H 0.4699 0.0393 0.3795 0.105 Uiso 1 1 calc R . .
C25 C 0.4137(17) 0.0754(2) 0.3979(13) 0.075(3) Uani 1 1 d DU . .
H25 H 0.4862 0.0829 0.3362 0.090 Uiso 1 1 calc R . .
C26 C 0.2830(12) 0.08830(14) 0.4588(9) 0.046(2) Uani 1 1 d DU . .
C27 C 0.2167(12) 0.07943(17) 0.5864(11) 0.051(2) Uani 1 1 d DU . .
H27 H 0.1402 0.0884 0.6346 0.061 Uiso 1 1 calc R . .
C28 C 0.2658(14) 0.05637(17) 0.6452(12) 0.054(3) Uani 1 1 d DU . .
H28 H 0.2338 0.0515 0.7413 0.065 Uiso 1 1 calc R . .
O3 O -0.2672(14) 0.1007(3) 0.2687(18) 0.131(5) Uani 1 1 d DU . .
H3 H -0.2555 0.0856 0.2643 0.197 Uiso 1 1 calc R . .
O4 O -0.0602(16) 0.1122(2) 0.5126(13) 0.133(5) Uani 1 1 d DU . .
H4A H -0.1371 0.1044 0.5348 0.199 Uiso 1 1 calc R . .
O5 O 0.4824(12) 0.24364(12) 0.2070(8) 0.065(2) Uani 1 1 d U . .
O6 O 0.4609(11) 0.20194(13) 0.1930(8) 0.066(2) Uani 1 1 d U . .
O7 O 1.0420(10) 0.25418(12) 0.1570(7) 0.0579(18) Uani 1 1 d U . .
O8 O 1.0227(14) 0.21371(14) 0.2130(11) 0.083(3) Uani 1 1 d U . .
C29 C 0.5390(15) 0.22160(16) 0.1981(11) 0.050(2) Uani 1 1 d U . .
C30 C 0.7013(16) 0.2182(2) 0.2009(11) 0.059(2) Uani 1 1 d U . .
H30 H 0.7403 0.2023 0.2091 0.071 Uiso 1 1 calc R . .
C31 C 0.7977(16) 0.23737(18) 0.1919(11) 0.055(2) Uani 1 1 d U . .
H31 H 0.7578 0.2533 0.1864 0.066 Uiso 1 1 calc R . .
C32 C 0.9635(17) 0.2344(2) 0.1904(12) 0.062(2) Uani 1 1 d U . .
O9 O 0.2759(11) 0.23661(12) -0.0313(7) 0.059(2) Uani 1 1 d U . .
O10 O 0.2208(9) 0.19626(12) -0.0155(6) 0.0478(16) Uani 1 1 d U . .
O11 O 0.2427(10) 0.24973(12) -0.5924(6) 0.056(2) Uani 1 1 d U . .
O12 O 0.2471(14) 0.20947(12) -0.5689(7) 0.079(3) Uani 1 1 d U . .
C33 C 0.2446(13) 0.21603(14) -0.0882(9) 0.038(2) Uani 1 1 d U . .
C34 C 0.2512(13) 0.21383(16) -0.2561(9) 0.043(2) Uani 1 1 d U . .
H34 H 0.2615 0.1981 -0.2980 0.051 Uiso 1 1 calc R . .
C35 C 0.2432(14) 0.23330(16) -0.3508(10) 0.047(2) Uani 1 1 d U . .
H35 H 0.2347 0.2492 -0.3099 0.056 Uiso 1 1 calc R . .
C36 C 0.2473(14) 0.23049(16) -0.5146(10) 0.047(2) Uani 1 1 d U . .
O13 O 0.7968(10) 0.45298(14) 0.3474(11) 0.065(2) Uani 1 1 d U . .
O14 O 0.8195(10) 0.49326(15) 0.3641(10) 0.060(2) Uani 1 1 d U . .
O15 O 1.3519(11) 0.46474(14) 0.3469(11) 0.067(2) Uani 1 1 d U . .
O16 O 1.3738(10) 0.50548(16) 0.3594(11) 0.073(2) Uani 1 1 d U . .
C37 C 0.8666(13) 0.47205(17) 0.3582(10) 0.0393(19) Uani 1 1 d U . .
C38 C 1.0429(13) 0.46949(18) 0.3570(11) 0.046(2) Uani 1 1 d U . .
H38 H 1.0853 0.4537 0.3539 0.056 Uiso 1 1 calc R . .
C39 C 1.1306(13) 0.48811(17) 0.3601(12) 0.049(2) Uani 1 1 d U . .
H39 H 1.0877 0.5038 0.3669 0.058 Uiso 1 1 calc R . .
C40 C 1.2983(13) 0.48607(19) 0.3535(11) 0.048(2) Uani 1 1 d U . .
O17 O 0.5818(12) 0.46478(14) 0.1229(7) 0.061(2) Uani 1 1 d U . .
O18 O 0.6030(11) 0.50538(13) 0.1416(6) 0.062(2) Uani 1 1 d U . .
O19 O 0.5648(10) 0.45112(12) -0.4333(6) 0.060(2) Uani 1 1 d U . .
O20 O 0.5890(12) 0.49270(12) -0.4158(7) 0.065(3) Uani 1 1 d U . .
C41 C 0.5966(12) 0.48574(17) 0.0695(9) 0.038(2) Uani 1 1 d U . .
C42 C 0.5865(12) 0.48791(16) -0.1006(10) 0.041(2) Uani 1 1 d U . .
H42 H 0.5819 0.5037 -0.1435 0.050 Uiso 1 1 calc R . .
C43 C 0.5840(13) 0.46864(15) -0.1905(9) 0.043(2) Uani 1 1 d U . .
H43 H 0.5815 0.4529 -0.1476 0.052 Uiso 1 1 calc R . .
C44 C 0.5849(13) 0.47094(17) -0.3576(10) 0.044(2) Uani 1 1 d U . .
O21 O 0.6050(12) 0.39132(16) 0.7675(9) 0.078(3) Uani 1.013(14) 1 d PDU . .
N5 N 0.7950(12) 0.38402(17) 0.5948(12) 0.071(3) Uani 1.013(14) 1 d PDU . .
C45 C 0.6918(12) 0.3985(2) 0.6656(11) 0.057(3) Uani 1.013(14) 1 d PDU . .
H45 H 0.6853 0.4150 0.6358 0.069 Uiso 1.013(14) 1 calc PR . .
C46 C 0.800(2) 0.3576(2) 0.623(2) 0.117(6) Uani 1.013(14) 1 d PDU . .
H46A H 0.8808 0.3504 0.5641 0.176 Uiso 1.013(14) 1 calc PR . .
H46B H 0.7052 0.3503 0.5935 0.176 Uiso 1.013(14) 1 calc PR . .
H46C H 0.8182 0.3546 0.7286 0.176 Uiso 1.013(14) 1 calc PR . .
C47 C 0.8848(16) 0.3935(3) 0.4712(13) 0.073(3) Uani 1.013(14) 1 d PDU . .
H47A H 0.9516 0.3808 0.4349 0.109 Uiso 1.013(14) 1 calc PR . .
H47B H 0.9437 0.4074 0.5060 0.109 Uiso 1.013(14) 1 calc PR . .
H47C H 0.8188 0.3988 0.3903 0.109 Uiso 1.013(14) 1 calc PR . .
O22 O -0.008(2) 0.3598(3) 0.1115(14) 0.150(7) Uani 0.988(16) 1 d PDU . .
N6 N -0.0602(16) 0.3241(2) 0.2335(15) 0.104(4) Uani 0.988(16) 1 d PDU . .
C48 C 0.019(2) 0.3460(3) 0.215(2) 0.115(5) Uani 0.988(16) 1 d PDU . .
H48 H 0.0953 0.3501 0.2845 0.138 Uiso 0.988(16) 1 calc PR . .
C49 C -0.166(2) 0.3152(4) 0.120(2) 0.125(6) Uani 0.988(16) 1 d PDU . .
H49A H -0.2090 0.2997 0.1537 0.187 Uiso 0.988(16) 1 calc PR . .
H49B H -0.1136 0.3127 0.0261 0.187 Uiso 0.988(16) 1 calc PR . .
H49C H -0.2456 0.3272 0.1065 0.187 Uiso 0.988(16) 1 calc PR . .
C50 C -0.039(3) 0.3096(4) 0.3676(19) 0.126(6) Uani 0.988(16) 1 d PDU . .
H50A H -0.1020 0.2951 0.3621 0.189 Uiso 0.988(16) 1 calc PR . .
H50B H -0.0675 0.3193 0.4549 0.189 Uiso 0.988(16) 1 calc PR . .
H50C H 0.0653 0.3048 0.3759 0.189 Uiso 0.988(16) 1 calc PR . .
O23 O 0.657(3) 0.2967(4) 0.5346(15) 0.166(9) Uani 0.89(2) 1 d PDU . .
N7 N 0.661(3) 0.2684(3) 0.7069(16) 0.130(7) Uani 0.89(2) 1 d PDU . .
C51 C 0.651(3) 0.2937(3) 0.6719(19) 0.122(6) Uani 0.89(2) 1 d PDU . .
H51 H 0.6417 0.3064 0.7429 0.146 Uiso 0.89(2) 1 calc PR . .
C52 C 0.666(3) 0.2519(4) 0.583(2) 0.132(7) Uani 0.89(2) 1 d PDU . .
H52A H 0.6769 0.2611 0.4904 0.198 Uiso 0.89(2) 1 calc PR . .
H52B H 0.5740 0.2424 0.5797 0.198 Uiso 0.89(2) 1 calc PR . .
H52C H 0.7513 0.2409 0.5946 0.198 Uiso 0.89(2) 1 calc PR . .
C53 C 0.639(3) 0.2631(4) 0.8593(19) 0.132(7) Uani 0.89(2) 1 d PDU . .
H53A H 0.6400 0.2454 0.8737 0.198 Uiso 0.89(2) 1 calc PR . .
H53B H 0.5426 0.2696 0.8910 0.198 Uiso 0.89(2) 1 calc PR . .
H53C H 0.7186 0.2705 0.9185 0.198 Uiso 0.89(2) 1 calc PR . .
O24 O 0.623(3) 0.2037(4) 0.856(2) 0.096(8) Uani 0.433(15) 1 d PDU . .
N8 N 0.7751(18) 0.1820(3) 0.6932(17) 0.051(4) Uani 0.433(15) 1 d PDU . .
C54 C 0.751(3) 0.1955(5) 0.823(2) 0.070(6) Uani 0.433(15) 1 d PDU . .
H54 H 0.8324 0.1987 0.8877 0.084 Uiso 0.433(15) 1 calc PR . .
C55 C 0.656(2) 0.1776(5) 0.585(2) 0.053(6) Uani 0.433(15) 1 d PDU . .
H55A H 0.6965 0.1686 0.4997 0.080 Uiso 0.433(15) 1 calc PR . .
H55B H 0.6158 0.1931 0.5502 0.080 Uiso 0.433(15) 1 calc PR . .
H55C H 0.5769 0.1680 0.6314 0.080 Uiso 0.433(15) 1 calc PR . .
C56 C 0.925(2) 0.1743(5) 0.659(3) 0.074(7) Uani 0.433(15) 1 d PDU . .
H56A H 0.9260 0.1658 0.5633 0.111 Uiso 0.433(15) 1 calc PR . .
H56B H 0.9610 0.1633 0.7373 0.111 Uiso 0.433(15) 1 calc PR . .
H56C H 0.9905 0.1885 0.6539 0.111 Uiso 0.433(15) 1 calc PR . .
O25 O 0.285(2) 0.0927(2) -0.0011(15) 0.076(5) Uani 0.553(17) 1 d PDU . .
N9 N 0.386(2) 0.1303(3) -0.0590(17) 0.084(6) Uani 0.553(17) 1 d PDU . .
C57 C 0.400(3) 0.1049(4) -0.028(4) 0.124(8) Uani 0.553(17) 1 d PDU . .
H57 H 0.4949 0.0974 -0.0272 0.149 Uiso 0.553(17) 1 calc PR . .
C58 C 0.494(3) 0.1477(5) 0.004(3) 0.100(8) Uani 0.553(17) 1 d PDU . .
H58A H 0.4742 0.1640 -0.0368 0.150 Uiso 0.553(17) 1 calc PR . .
H58B H 0.5952 0.1427 -0.0220 0.150 Uiso 0.553(17) 1 calc PR . .
H58C H 0.4835 0.1482 0.1125 0.150 Uiso 0.553(17) 1 calc PR . .
C59 C 0.286(3) 0.1375(5) -0.176(3) 0.091(7) Uani 0.553(17) 1 d PDU . .
H59A H 0.2934 0.1551 -0.1909 0.137 Uiso 0.553(17) 1 calc PR . .
H59B H 0.1836 0.1334 -0.1478 0.137 Uiso 0.553(17) 1 calc PR . .
H59C H 0.3122 0.1291 -0.2681 0.137 Uiso 0.553(17) 1 calc PR . .
O26 O 0.219(2) 0.5481(3) -0.262(2) 0.120(8) Uani 0.68(2) 1 d PDU . .
N10 N 0.102(3) 0.5112(4) -0.239(3) 0.151(9) Uani 0.68(2) 1 d PDU . .
C60 C 0.105(3) 0.5365(5) -0.225(5) 0.158(10) Uani 0.68(2) 1 d PDU . .
H60 H 0.0212 0.5449 -0.1868 0.190 Uiso 0.68(2) 1 calc PR . .
C61 C 0.233(3) 0.4970(6) -0.189(4) 0.156(11) Uani 0.68(2) 1 d PDU . .
H61A H 0.2130 0.4796 -0.2006 0.234 Uiso 0.68(2) 1 calc PR . .
H61B H 0.2539 0.5006 -0.0843 0.234 Uiso 0.68(2) 1 calc PR . .
H61C H 0.3202 0.5014 -0.2494 0.234 Uiso 0.68(2) 1 calc PR . .
C62 C -0.040(3) 0.4986(6) -0.226(4) 0.156(10) Uani 0.68(2) 1 d PDU . .
H62A H -0.0241 0.4810 -0.2310 0.233 Uiso 0.68(2) 1 calc PR . .
H62B H -0.1057 0.5036 -0.3084 0.233 Uiso 0.68(2) 1 calc PR . .
H62C H -0.0868 0.5028 -0.1313 0.233 Uiso 0.68(2) 1 calc PR . .
O27 O 0.339(2) 0.5994(6) 0.377(3) 0.217(15) Uani 0.726(16) 1 d PDU . .
N11 N 0.3111(19) 0.5719(3) 0.1858(18) 0.100(5) Uani 0.726(16) 1 d PDU . .
C63 C 0.398(2) 0.5886(3) 0.2650(17) 0.079(5) Uani 0.726(16) 1 d PDU . .
H63 H 0.4975 0.5919 0.2367 0.095 Uiso 0.726(16) 1 calc PR . .
C64 C 0.383(3) 0.5537(4) 0.087(3) 0.105(7) Uani 0.726(16) 1 d PDU . .
H64A H 0.3065 0.5433 0.0420 0.158 Uiso 0.726(16) 1 calc PR . .
H64B H 0.4515 0.5436 0.1457 0.158 Uiso 0.726(16) 1 calc PR . .
H64C H 0.4384 0.5621 0.0087 0.158 Uiso 0.726(16) 1 calc PR . .
C65 C 0.157(2) 0.5672(6) 0.224(3) 0.127(8) Uani 0.726(16) 1 d PDU . .
H65A H 0.1149 0.5551 0.1558 0.190 Uiso 0.726(16) 1 calc PR . .
H65B H 0.0994 0.5823 0.2172 0.190 Uiso 0.726(16) 1 calc PR . .
H65C H 0.1513 0.5609 0.3265 0.190 Uiso 0.726(16) 1 calc PR . .
O28 O 1.2025(13) 0.40173(15) 0.6892(10) 0.053(3) Uani 0.762(13) 1 d PDU . .
N12 N 1.1645(14) 0.4220(2) 0.9107(11) 0.067(3) Uani 0.762(13) 1 d PDU . .
C66 C 1.2525(18) 0.4128(3) 0.7955(15) 0.067(4) Uani 0.762(13) 1 d PDU . .
H66 H 1.3569 0.4153 0.8005 0.081 Uiso 0.762(13) 1 calc PR . .
C67 C 1.234(2) 0.4344(3) 1.0350(16) 0.075(4) Uani 0.762(13) 1 d PDU . .
H67A H 1.1572 0.4401 1.1037 0.112 Uiso 0.762(13) 1 calc PR . .
H67B H 1.2916 0.4483 0.9983 0.112 Uiso 0.762(13) 1 calc PR . .
H67C H 1.3006 0.4231 1.0870 0.112 Uiso 0.762(13) 1 calc PR . .
C68 C 1.013(2) 0.4130(5) 0.932(3) 0.112(6) Uani 0.762(13) 1 d PDU . .
H68A H 0.9670 0.4216 1.0156 0.167 Uiso 0.762(13) 1 calc PR . .
H68B H 1.0167 0.3955 0.9537 0.167 Uiso 0.762(13) 1 calc PR . .
H68C H 0.9550 0.4158 0.8415 0.167 Uiso 0.762(13) 1 calc PR . .
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
_geom_angle_publ_flag
Zn2 Zn1 N1 173.0(2) . . ?
Zn2 Zn1 O5 80.2(2) . . ?
Zn2 Zn1 O7 85.2(2) . 1_455 ?
Zn2 Zn1 O9 69.90(18) . . ?
Zn2 Zn1 O11 77.91(17) . 1_556 ?
N1 Zn1 O5 93.8(3) . . ?
N1 Zn1 O7 100.8(3) . 1_455 ?
N1 Zn1 O9 113.6(2) . . ?
N1 Zn1 O11 98.3(2) . 1_556 ?
O5 Zn1 O7 165.3(3) . 1_455 ?
O5 Zn1 O9 87.5(3) . . ?
O5 Zn1 O11 86.5(3) . 1_556 ?
O7 Zn1 O9 88.5(3) 1_455 . ?
O7 Zn1 O11 89.4(3) 1_455 1_556 ?
O9 Zn1 O11 147.8(2) . 1_556 ?
Zn1 Zn2 N3 168.03(19) . . ?
Zn1 Zn2 O6 77.16(19) . . ?
Zn1 Zn2 O8 71.2(3) . 1_455 ?
Zn1 Zn2 O10 86.85(18) . . ?
Zn1 Zn2 O12 77.49(18) . 1_556 ?
N3 Zn2 O6 97.2(3) . . ?
N3 Zn2 O8 114.1(4) . 1_455 ?
N3 Zn2 O10 103.6(3) . . ?
N3 Zn2 O12 91.9(3) . 1_556 ?
O6 Zn2 O8 148.3(3) . 1_455 ?
O6 Zn2 O10 87.3(3) . . ?
O6 Zn2 O12 87.8(4) . 1_556 ?
O8 Zn2 O10 89.9(4) 1_455 . ?
O8 Zn2 O12 86.5(4) 1_455 1_556 ?
O10 Zn2 O12 164.3(2) . 1_556 ?
Zn4 Zn3 N2 172.7(2) . . ?
Zn4 Zn3 O13 81.5(2) . . ?
Zn4 Zn3 O15 75.4(2) . 1_455 ?
Zn4 Zn3 O17 74.8(2) . . ?
Zn4 Zn3 O19 84.96(19) . 1_556 ?
N2 Zn3 O13 103.3(3) . . ?
N2 Zn3 O15 100.0(3) . 1_455 ?
N2 Zn3 O17 99.8(3) . . ?
N2 Zn3 O19 100.5(3) . 1_556 ?
O13 Zn3 O15 156.7(3) . 1_455 ?
O13 Zn3 O17 88.2(4) . . ?
O13 Zn3 O19 88.4(4) . 1_556 ?
O15 Zn3 O17 88.4(4) 1_455 . ?
O15 Zn3 O19 86.9(4) 1_455 1_556 ?
O17 Zn3 O19 159.7(3) . 1_556 ?
Zn3 Zn4 N4 169.3(2) . 2_656 ?
Zn3 Zn4 O14 76.2(2) . . ?
Zn3 Zn4 O16 83.0(3) . 1_455 ?
Zn3 Zn4 O18 83.4(2) . . ?
Zn3 Zn4 O20 74.70(19) . 1_556 ?
N4 Zn4 O14 99.4(3) 2_656 . ?
N4 Zn4 O16 101.5(3) 2_656 1_455 ?
N4 Zn4 O18 106.4(3) 2_656 . ?
N4 Zn4 O20 95.6(3) 2_656 1_556 ?
O14 Zn4 O16 159.0(3) . 1_455 ?
O14 Zn4 O18 88.1(4) . . ?
O14 Zn4 O20 88.3(4) . 1_556 ?
O16 Zn4 O18 87.0(4) 1_455 . ?
O16 Zn4 O20 88.6(4) 1_455 1_556 ?
O18 Zn4 O20 158.0(3) . 1_556 ?
Zn1 N1 C1 127.5(5) . . ?
Zn1 N1 C9 113.0(5) . . ?
C1 N1 C9 119.0(7) . . ?
Zn3 N2 C10 120.1(5) . . ?
Zn3 N2 C14 122.5(6) . . ?
C10 N2 C14 117.3(7) . . ?
N1 C1 C2 113.5(6) . . ?
N1 C1 C6 121.0(6) . . ?
C2 C1 C6 125.0(7) . . ?
C1 C2 C3 114.1(7) . . ?
C2 C3 C4 108.5(6) . . ?
C3 C4 C5 112.6(8) . . ?
C3 C4 O1 107.3(6) . . ?
C5 C4 O1 110.9(7) . . ?
C4 C5 C6 111.4(6) . . ?
C4 C5 O2 111.1(6) . . ?
C6 C5 O2 106.4(7) . . ?
C1 C6 C5 118.7(6) . . ?
C1 C6 C7 119.8(6) . . ?
C5 C6 C7 121.4(6) . . ?
C6 C7 C8 117.8(7) . . ?
C6 C7 C12 125.1(6) . . ?
C8 C7 C12 116.9(6) . . ?
C7 C8 C9 119.9(7) . . ?
N1 C9 C8 122.2(7) . . ?
N2 C10 C11 122.7(8) . . ?
C10 C11 C12 119.4(8) . . ?
C7 C12 C11 118.7(7) . . ?
C7 C12 C13 124.0(7) . . ?
C11 C12 C13 117.3(7) . . ?
C12 C13 C14 120.0(8) . . ?
N2 C14 C13 123.3(8) . . ?
Zn2 N3 C15 127.0(7) . . ?
Zn2 N3 C23 112.0(7) . . ?
C15 N3 C23 120.2(9) . . ?
Zn4 N4 C24 119.3(6) 2_646 . ?
Zn4 N4 C28 122.5(6) 2_646 . ?
C24 N4 C28 118.3(8) . . ?
N3 C15 C16 114.9(9) . . ?
N3 C15 C20 119.7(10) . . ?
C16 C15 C20 125.1(11) . . ?
C15 C16 C17 109.3(10) . . ?
C16 C17 C18 102.0(10) . . ?
C17 C18 C19 107.1(11) . . ?
C17 C18 O3 103.2(11) . . ?
C19 C18 O3 103.7(10) . . ?
C18 C19 C20 106.2(8) . . ?
C18 C19 O4 119.1(11) . . ?
C20 C19 O4 105.8(11) . . ?
C15 C20 C19 119.1(10) . . ?
C15 C20 C21 121.5(10) . . ?
C19 C20 C21 116.9(8) . . ?
C20 C21 C22 118.6(8) . . ?
C20 C21 C26 124.2(9) . . ?
C22 C21 C26 117.0(9) . . ?
C21 C22 C23 117.2(11) . . ?
N3 C23 C22 121.4(12) . . ?
N4 C24 C25 124.2(10) . . ?
C24 C25 C26 112.6(10) . . ?
C21 C26 C25 116.2(8) . . ?
C21 C26 C27 123.1(8) . . ?
C25 C26 C27 118.8(8) . . ?
C26 C27 C28 118.8(9) . . ?
N4 C28 C27 121.5(8) . . ?
Zn1 O5 C29 127.3(8) . . ?
Zn2 O6 C29 128.6(8) . . ?
Zn1 O7 C32 119.5(7) 1_655 . ?
Zn2 O8 C32 139.4(10) 1_655 . ?
O5 C29 O6 124.3(12) . . ?
O5 C29 C30 119.9(10) . . ?
O6 C29 C30 115.7(9) . . ?
C29 C30 C31 122.1(10) . . ?
C30 C31 C32 123.1(10) . . ?
O7 C32 O8 123.1(14) . . ?
O7 C32 C31 116.0(10) . . ?
O8 C32 C31 120.8(12) . . ?
Zn1 O9 C33 138.1(6) . . ?
Zn2 O10 C33 117.7(5) . . ?
Zn1 O11 C36 128.7(6) 1_554 . ?
Zn2 O12 C36 130.7(6) 1_554 . ?
O9 C33 O10 125.7(7) . . ?
O9 C33 C34 117.5(8) . . ?
O10 C33 C34 116.4(7) . . ?
C33 C34 C35 123.6(8) . . ?
C34 C35 C36 122.3(8) . . ?
O11 C36 O12 123.6(8) . . ?
O11 C36 C35 117.4(8) . . ?
O12 C36 C35 118.9(8) . . ?
Zn3 O13 C37 123.2(8) . . ?
Zn4 O14 C37 129.7(8) . . ?
Zn3 O15 C40 132.9(8) 1_655 . ?
Zn4 O16 C40 123.2(8) 1_655 . ?
O13 C37 O14 129.3(11) . . ?
O13 C37 C38 115.7(9) . . ?
O14 C37 C38 115.0(9) . . ?
C37 C38 C39 122.5(9) . . ?
C38 C39 C40 123.2(10) . . ?
O15 C40 O16 125.3(11) . . ?
O15 C40 C39 116.6(9) . . ?
O16 C40 C39 118.0(10) . . ?
Zn3 O17 C41 133.4(6) . . ?
Zn4 O18 C41 121.7(6) . . ?
Zn3 O19 C44 120.9(6) 1_554 . ?
Zn4 O20 C44 134.4(6) 1_554 . ?
O17 C41 O18 126.5(8) . . ?
O17 C41 C42 116.5(7) . . ?
O18 C41 C42 116.5(8) . . ?
C41 C42 C43 122.8(8) . . ?
C42 C43 C44 122.5(8) . . ?
O19 C44 O20 124.3(8) . . ?
O19 C44 C43 116.8(7) . . ?
O20 C44 C43 118.4(8) . . ?
C45 N5 C46 120.8(10) . . ?
C45 N5 C47 120.9(9) . . ?
C46 N5 C47 117.5(11) . . ?
O21 C45 N5 124.7(10) . . ?
C48 N6 C49 122.2(14) . . ?
C48 N6 C50 119.9(14) . . ?
C49 N6 C50 117.9(14) . . ?
O22 C48 N6 120.9(18) . . ?
C51 N7 C52 116.6(14) . . ?
C51 N7 C53 114.0(14) . . ?
C52 N7 C53 128.4(17) . . ?
O23 C51 N7 110.0(16) . . ?
C54 N8 C55 122.0(15) . . ?
C54 N8 C56 118.5(16) . . ?
C55 N8 C56 119.3(16) . . ?
O24 C54 N8 121.6(19) . . ?
C57 N9 C58 120.4(18) . . ?
C57 N9 C59 118.0(17) . . ?
C58 N9 C59 120.5(16) . . ?
O25 C57 N9 119(2) . . ?
C60 N10 C61 118.6(19) . . ?
C60 N10 C62 119(2) . . ?
C61 N10 C62 115.1(19) . . ?
O26 C60 N10 120(2) . . ?
C63 N11 C64 120.3(15) . . ?
C63 N11 C65 121.7(15) . . ?
C64 N11 C65 116.0(15) . . ?
O27 C63 N11 118.4(17) . . ?
C66 N12 C67 119.8(12) . . ?
C66 N12 C68 120.0(13) . . ?
C67 N12 C68 117.3(13) . . ?
O28 C66 N12 123.7(14) . . ?
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 Zn2 3.0322(12) . ?
Zn1 N1 2.060(6) . ?
Zn1 O5 1.997(10) . ?
Zn1 O7 1.976(9) 1_455 ?
Zn1 O9 2.049(6) . ?
Zn1 O11 2.051(6) 1_556 ?
Zn2 N3 2.077(7) . ?
Zn2 O6 2.072(10) . ?
Zn2 O8 1.994(11) 1_455 ?
Zn2 O10 2.004(5) . ?
Zn2 O12 2.036(6) 1_556 ?
Zn3 Zn4 2.9635(11) . ?
Zn3 N2 2.018(6) . ?
Zn3 O13 2.014(8) . ?
Zn3 O15 2.036(9) 1_455 ?
Zn3 O17 2.021(6) . ?
Zn3 O19 2.021(5) 1_556 ?
Zn4 N4 2.032(6) 2_656 ?
Zn4 O14 2.018(9) . ?
Zn4 O16 2.027(9) 1_455 ?
Zn4 O18 2.019(5) . ?
Zn4 O20 2.013(6) 1_556 ?
N1 C1 1.368(9) . ?
N1 C9 1.339(10) . ?
N2 C10 1.358(11) . ?
N2 C14 1.336(10) . ?
C1 C2 1.459(10) . ?
C1 C6 1.393(9) . ?
C2 C3 1.600(10) . ?
C3 C4 1.481(10) . ?
C4 C5 1.539(11) . ?
C4 O1 1.418(8) . ?
C5 C6 1.520(9) . ?
C5 O2 1.427(11) . ?
C6 C7 1.393(10) . ?
C7 C8 1.400(10) . ?
C7 C12 1.471(9) . ?
C8 C9 1.378(10) . ?
C10 C11 1.373(11) . ?
C11 C12 1.414(11) . ?
C12 C13 1.374(11) . ?
C13 C14 1.380(11) . ?
N3 C15 1.327(12) . ?
N3 C23 1.324(13) . ?
N4 Zn4 2.032(6) 2_646 ?
N4 C24 1.321(12) . ?
N4 C28 1.315(11) . ?
C15 C16 1.432(14) . ?
C15 C20 1.377(11) . ?
C16 C17 1.654(16) . ?
C17 C18 1.520(14) . ?
C18 C19 1.583(15) . ?
C18 O3 1.411(14) . ?
C19 C20 1.526(13) . ?
C19 O4 1.445(14) . ?
C20 C21 1.366(13) . ?
C21 C22 1.374(14) . ?
C21 C26 1.506(10) . ?
C22 C23 1.413(13) . ?
C24 C25 1.402(13) . ?
C25 C26 1.448(13) . ?
C26 C27 1.354(11) . ?
C27 C28 1.414(11) . ?
O5 C29 1.290(12) . ?
O6 C29 1.264(13) . ?
O7 Zn1 1.976(9) 1_655 ?
O7 C32 1.305(15) . ?
O8 Zn2 1.994(11) 1_655 ?
O8 C32 1.245(14) . ?
C29 C30 1.440(18) . ?
C30 C31 1.338(16) . ?
C31 C32 1.468(19) . ?
O9 C33 1.248(10) . ?
O10 C33 1.261(10) . ?
O11 Zn1 2.051(6) 1_554 ?
O11 C36 1.243(11) . ?
O12 Zn2 2.036(6) 1_554 ?
O12 C36 1.229(11) . ?
C33 C34 1.484(11) . ?
C34 C35 1.342(12) . ?
C35 C36 1.451(12) . ?
O13 C37 1.200(13) . ?
O14 C37 1.217(12) . ?
O15 Zn3 2.036(9) 1_655 ?
O15 C40 1.244(14) . ?
O16 Zn4 2.027(9) 1_655 ?
O16 C40 1.240(13) . ?
C37 C38 1.558(16) . ?
C38 C39 1.266(13) . ?
C39 C40 1.480(16) . ?
O17 C41 1.230(11) . ?
O18 C41 1.235(11) . ?
O19 Zn3 2.021(5) 1_554 ?
O19 C44 1.271(11) . ?
O20 Zn4 2.013(6) 1_554 ?
O20 C44 1.280(11) . ?
C41 C42 1.504(11) . ?
C42 C43 1.306(11) . ?
C43 C44 1.476(12) . ?
O21 C45 1.241(11) . ?
N5 C45 1.350(12) . ?
N5 C46 1.445(13) . ?
N5 C47 1.441(12) . ?
O22 C48 1.204(14) . ?
N6 C48 1.379(14) . ?
N6 C49 1.444(14) . ?
N6 C50 1.427(14) . ?
O23 C51 1.221(15) . ?
N7 C51 1.401(15) . ?
N7 C52 1.409(15) . ?
N7 C53 1.386(15) . ?
O24 C54 1.243(16) . ?
N8 C54 1.371(15) . ?
N8 C55 1.435(15) . ?
N8 C56 1.418(16) . ?
O25 C57 1.227(16) . ?
N9 C57 1.398(16) . ?
N9 C58 1.445(16) . ?
N9 C59 1.410(16) . ?
O26 C60 1.226(16) . ?
N10 C60 1.371(17) . ?
N10 C61 1.455(16) . ?
N10 C62 1.427(16) . ?
O27 C63 1.253(14) . ?
N11 C63 1.370(15) . ?
N11 C64 1.456(15) . ?
N11 C65 1.425(16) . ?
O28 C66 1.194(13) . ?
N12 C66 1.371(14) . ?
N12 C67 1.417(13) . ?
N12 C68 1.430(15) . ?
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
O1 H1 O28 0.82 1.92 2.735(10) 170 1_454
O2 H2 O21 0.82 2.20 2.740(11) 123 1_554
O3 H3 O26 0.82 2.05 2.87(2) 177 2_545
O4 H4A O27 0.82 1.96 2.73(2) 156 2_546
