#------------------------------------------------------------------------------
#$Date: 2015-11-27 03:39:25 +0200 (Fri, 27 Nov 2015) $
#$Revision: 170562 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/03/2020302.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020302
loop_
_publ_author_name
'Jin, Guoxia'
'Wang, Jia'
'Wu, Qidi'
'Han, Zheng'
'Ma, Jianping'
_publ_section_title
;
 Novel one- and two-dimensional ZnII coordination polymers based on a
 versatile 3,6-bis(pyridin-4-yl)phenanthrene-9,10-dione ligand
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615022159
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn Br (C24 H15 N2 O2)], 0.5H2 O'
_chemical_formula_moiety         'C24 H15 Br N2 O2 Zn, 0.5(H2 O1)'
_chemical_formula_sum            'C24 H16 Br N2 O2.5 Zn'
_chemical_formula_weight         517.67
_chemical_name_systematic
'Poly[[bromido[μ₃-10-hydroxy-3,6-bis(pyridin-4-yl)phenanthren-9-olato-κ³N:N':O⁹]zinc(II)] hemihydrate]'
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.931(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.138(9)
_cell_length_b                   10.921(4)
_cell_length_c                   16.490(7)
_cell_measurement_reflns_used    1786
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.939
_cell_measurement_theta_min      2.276
_cell_volume                     3941(3)
_computing_cell_refinement
;
SMART (Bruker, 1998)
;
_computing_data_collection
;
SMART (Bruker, 1998)
;
_computing_data_reduction
;
SAINT (Bruker, 1998)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 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  0.0951
_diffrn_reflns_av_sigmaI/netI    0.1723
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20300
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    3.302
_exptl_absorpt_correction_T_max  0.7337
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plan
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.614
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.824
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0010P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                3188
_reflns_number_total             7314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            uk3122sup1.cif
_cod_data_source_block           121217f
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H16 Br N2 O2.50 Zn'
_cod_database_code               2020302
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Br Br1 0.78429(3) 0.85690(7) 0.56283(5) 0.0626(2) Uani d . 1 1
Br Br2 1.27093(3) 0.75694(8) 1.03289(5) 0.0701(3) Uani d . 1 1
C C1 0.8874(2) 0.7625(5) 0.7701(4) 0.0342(16) Uani d . 1 1
H H1 0.8890 0.7797 0.7156 0.041 Uiso calc R 1 1
C C2 0.9409(2) 0.7337(5) 0.8337(4) 0.0273(15) Uani d . 1 1
H H2 0.9772 0.7288 0.8211 0.033 Uiso calc R 1 1
C C3 0.9410(2) 0.7117(5) 0.9162(4) 0.0239(14) Uani d . 1 1
C C4 0.8846(2) 0.7200(5) 0.9280(4) 0.0391(17) Uani d . 1 1
H H4 0.8823 0.7078 0.9827 0.047 Uiso calc R 1 1
C C5 0.8328(3) 0.7452(5) 0.8631(4) 0.0413(18) Uani d . 1 1
H H5 0.7958 0.7475 0.8740 0.050 Uiso calc R 1 1
C C6 0.9970(2) 0.6737(5) 0.9872(4) 0.0246(15) Uani d . 1 1
C C7 1.0546(2) 0.6706(5) 0.9751(4) 0.0297(16) Uani d . 1 1
H H7 1.0581 0.6935 0.9226 0.036 Uiso calc R 1 1
C C8 1.1056(2) 0.6338(5) 1.0406(4) 0.0303(16) Uani d . 1 1
H H8 1.1430 0.6298 1.0308 0.036 Uiso calc R 1 1
C C9 1.1028(2) 0.6023(5) 1.1216(4) 0.0236(15) Uani d . 1 1
C C10 1.0450(2) 0.5998(5) 1.1328(4) 0.0256(15) Uani d . 1 1
C C11 0.9937(2) 0.6372(5) 1.0651(4) 0.0270(15) Uani d . 1 1
H H11 0.9558 0.6372 1.0734 0.032 Uiso calc R 1 1
C C12 1.1575(3) 0.5752(5) 1.1920(4) 0.0277(16) Uani d . 1 1
C C13 1.1516(3) 0.5439(5) 1.2686(4) 0.0311(17) Uani d . 1 1
C C14 1.0938(2) 0.5303(5) 1.2816(4) 0.0261(16) Uani d . 1 1
C C15 1.0397(3) 0.5552(5) 1.2123(4) 0.0246(15) Uani d . 1 1
C C16 0.9842(2) 0.5260(5) 1.2247(4) 0.0312(17) Uani d . 1 1
H H16 0.9485 0.5412 1.1795 0.037 Uiso calc R 1 1
C C17 0.9785(2) 0.4771(5) 1.2976(4) 0.0265(16) Uani d . 1 1
C C18 1.0328(2) 0.4587(5) 1.3671(4) 0.0377(18) Uani d . 1 1
H H18 1.0309 0.4286 1.4189 0.045 Uiso calc R 1 1
C C19 1.0884(3) 0.4850(5) 1.3581(4) 0.0352(17) Uani d . 1 1
H H19 1.1237 0.4724 1.4045 0.042 Uiso calc R 1 1
C C20 0.9191(3) 0.4410(5) 1.3039(4) 0.0270(16) Uani d . 1 1
C C21 0.9062(3) 0.4431(5) 1.3803(4) 0.0336(17) Uani d . 1 1
H H21 0.9354 0.4725 1.4296 0.040 Uiso calc R 1 1
C C22 0.8510(3) 0.4026(5) 1.3846(4) 0.0357(17) Uani d . 1 1
H H22 0.8436 0.4077 1.4367 0.043 Uiso calc R 1 1
C C23 0.8193(3) 0.3565(6) 1.2427(4) 0.0425(18) Uani d . 1 1
H H23 0.7893 0.3271 1.1942 0.051 Uiso calc R 1 1
C C24 0.8731(3) 0.3979(5) 1.2337(4) 0.0400(18) Uani d . 1 1
H H24 0.8783 0.3967 1.1802 0.048 Uiso calc R 1 1
C C25 0.3852(2) 0.7366(5) 0.2506(4) 0.0342(16) Uani d . 1 1
H H25 0.3863 0.7549 0.1960 0.041 Uiso calc R 1 1
C C26 0.4400(2) 0.7221(5) 0.3160(4) 0.0303(16) Uani d . 1 1
H H26 0.4766 0.7285 0.3043 0.036 Uiso calc R 1 1
C C27 0.4407(2) 0.6983(5) 0.3979(4) 0.0301(16) Uani d . 1 1
C C28 0.3835(2) 0.6893(5) 0.4101(4) 0.046(2) Uani d . 1 1
H H28 0.3812 0.6748 0.4646 0.055 Uiso calc R 1 1
C C29 0.3309(3) 0.7020(5) 0.3411(4) 0.0431(19) Uani d . 1 1
H H29 0.2935 0.6935 0.3503 0.052 Uiso calc R 1 1
C C30 0.4985(2) 0.6796(5) 0.4720(4) 0.0311(17) Uani d . 1 1
C C31 0.5561(2) 0.6922(5) 0.4623(4) 0.0359(17) Uani d . 1 1
H H31 0.5591 0.7165 0.4098 0.043 Uiso calc R 1 1
C C32 0.6078(2) 0.6692(5) 0.5293(4) 0.0379(18) Uani d . 1 1
H H32 0.6456 0.6757 0.5210 0.046 Uiso calc R 1 1
C C33 0.6056(2) 0.6358(5) 0.6106(4) 0.0278(15) Uani d . 1 1
C C34 0.5477(3) 0.6222(5) 0.6208(4) 0.0278(16) Uani d . 1 1
C C35 0.4957(2) 0.6461(5) 0.5510(4) 0.0322(16) Uani d . 1 1
H H35 0.4576 0.6390 0.5581 0.039 Uiso calc R 1 1
C C36 0.6610(3) 0.6176(5) 0.6828(4) 0.0313(17) Uani d . 1 1
C C37 0.6556(3) 0.5888(5) 0.7603(4) 0.0293(16) Uani d . 1 1
C C38 0.5988(3) 0.5661(5) 0.7726(4) 0.0287(16) Uani d . 1 1
C C39 0.5436(2) 0.5809(5) 0.7020(4) 0.0258(15) Uani d . 1 1
C C40 0.4890(2) 0.5463(5) 0.7146(4) 0.0310(16) Uani d . 1 1
H H40 0.4530 0.5546 0.6687 0.037 Uiso calc R 1 1
C C41 0.4849(3) 0.5014(5) 0.7890(4) 0.0311(16) Uani d . 1 1
C C42 0.5398(3) 0.4901(5) 0.8593(4) 0.0387(18) Uani d . 1 1
H H42 0.5387 0.4609 0.9118 0.046 Uiso calc R 1 1
C C43 0.5945(3) 0.5223(5) 0.8494(4) 0.0366(18) Uani d . 1 1
H H43 0.6301 0.5145 0.8960 0.044 Uiso calc R 1 1
C C44 0.4247(3) 0.4670(5) 0.7960(4) 0.0324(17) Uani d . 1 1
C C45 0.4106(3) 0.4726(5) 0.8707(4) 0.0373(18) Uani d . 1 1
H H45 0.4400 0.4997 0.9206 0.045 Uiso calc R 1 1
C C46 0.3539(3) 0.4390(5) 0.8728(4) 0.0398(18) Uani d . 1 1
H H46 0.3460 0.4456 0.9245 0.048 Uiso calc R 1 1
C C47 0.3224(3) 0.3940(5) 0.7323(4) 0.0406(18) Uani d . 1 1
H H47 0.2920 0.3678 0.6832 0.049 Uiso calc R 1 1
C C48 0.3777(3) 0.4264(5) 0.7247(4) 0.0431(19) Uani d . 1 1
H H48 0.3838 0.4212 0.6717 0.052 Uiso calc R 1 1
N N1 0.83355(19) 0.7672(4) 0.7827(3) 0.0306(13) Uani d . 1 1
N N2 0.8076(2) 0.3560(4) 1.3167(3) 0.0363(14) Uani d . 1 1
N N3 0.33095(19) 0.7259(4) 0.2616(3) 0.0326(13) Uani d . 1 1
N N4 0.3094(2) 0.3972(4) 0.8045(3) 0.0359(14) Uani d . 1 1
O O1 0.71546(15) 0.6319(3) 0.6718(2) 0.0386(11) Uani d . 1 1
O O2 1.21235(15) 0.5794(3) 1.1819(2) 0.0338(11) Uani d . 1 1
O O3 0.70554(16) 0.5765(4) 0.8315(3) 0.0476(13) Uani d . 1 1
H H3 0.7323 0.5391 0.8193 0.071 Uiso calc R 1 1
O O4 1.20136(15) 0.5214(4) 1.3402(2) 0.0435(12) Uani d . 1 1
H H4A 1.2292 0.4930 1.3256 0.065 Uiso calc R 1 1
O O5 0.7500(2) 0.5737(5) 0.4679(3) 0.130(2) Uani d . 1 1
H H5A 0.7674 0.6266 0.5058 0.195 Uiso d R 1 1
H H5B 0.7421 0.5039 0.4845 0.195 Uiso d R 1 1
Zn Zn1 0.75681(3) 0.78857(6) 0.67976(4) 0.0360(2) Uani d . 1 1
Zn Zn2 1.25180(3) 0.72904(7) 1.16239(5) 0.0365(2) Uani d . 1 1
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'
Br Br -0.2901 2.4595 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 123.1(5) ?
N1 C1 H1 . . 118.4 ?
C2 C1 H1 . . 118.4 ?
C1 C2 C3 . . 120.4(5) ?
C1 C2 H2 . . 119.8 ?
C3 C2 H2 . . 119.8 ?
C2 C3 C4 . . 115.3(5) ?
C2 C3 C6 . . 122.9(5) ?
C4 C3 C6 . . 121.7(5) ?
C5 C4 C3 . . 122.5(6) ?
C5 C4 H4 . . 118.8 ?
C3 C4 H4 . . 118.8 ?
C4 C5 N1 . . 121.5(6) ?
C4 C5 H5 . . 119.3 ?
N1 C5 H5 . . 119.3 ?
C11 C6 C7 . . 117.9(5) ?
C11 C6 C3 . . 121.1(5) ?
C7 C6 C3 . . 121.0(5) ?
C8 C7 C6 . . 120.4(6) ?
C8 C7 H7 . . 119.8 ?
C6 C7 H7 . . 119.8 ?
C7 C8 C9 . . 121.7(5) ?
C7 C8 H8 . . 119.1 ?
C9 C8 H8 . . 119.1 ?
C8 C9 C10 . . 118.1(5) ?
C8 C9 C12 . . 121.1(6) ?
C10 C9 C12 . . 120.8(6) ?
C11 C10 C9 . . 119.0(6) ?
C11 C10 C15 . . 121.5(5) ?
C9 C10 C15 . . 119.5(5) ?
C6 C11 C10 . . 122.7(5) ?
C6 C11 H11 . . 118.6 ?
C10 C11 H11 . . 118.6 ?
O2 C12 C13 . . 120.8(5) ?
O2 C12 C9 . . 120.9(6) ?
C13 C12 C9 . . 118.2(6) ?
C12 C13 O4 . . 122.2(6) ?
C12 C13 C14 . . 123.2(6) ?
O4 C13 C14 . . 114.5(6) ?
C19 C14 C15 . . 118.6(6) ?
C19 C14 C13 . . 122.3(5) ?
C15 C14 C13 . . 118.9(6) ?
C16 C15 C14 . . 116.8(6) ?
C16 C15 C10 . . 124.2(5) ?
C14 C15 C10 . . 118.8(6) ?
C17 C16 C15 . . 125.0(5) ?
C17 C16 H16 . . 117.5 ?
C15 C16 H16 . . 117.5 ?
C16 C17 C18 . . 117.2(6) ?
C16 C17 C20 . . 122.0(5) ?
C18 C17 C20 . . 120.8(6) ?
C19 C18 C17 . . 120.0(6) ?
C19 C18 H18 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C18 C19 C14 . . 122.2(5) ?
C18 C19 H19 . . 118.9 ?
C14 C19 H19 . . 118.9 ?
C24 C20 C21 . . 115.8(6) ?
C24 C20 C17 . . 121.3(6) ?
C21 C20 C17 . . 122.9(6) ?
C22 C21 C20 . . 121.3(6) ?
C22 C21 H21 . . 119.4 ?
C20 C21 H21 . . 119.4 ?
N2 C22 C21 . . 122.5(6) ?
N2 C22 H22 . . 118.8 ?
C21 C22 H22 . . 118.8 ?
N2 C23 C24 . . 124.0(6) ?
N2 C23 H23 . . 118.0 ?
C24 C23 H23 . . 118.0 ?
C20 C24 C23 . . 120.1(6) ?
C20 C24 H24 . . 120.0 ?
C23 C24 H24 . . 120.0 ?
N3 C25 C26 . . 123.4(6) ?
N3 C25 H25 . . 118.3 ?
C26 C25 H25 . . 118.3 ?
C27 C26 C25 . . 120.4(6) ?
C27 C26 H26 . . 119.8 ?
C25 C26 H26 . . 119.8 ?
C26 C27 C28 . . 116.3(5) ?
C26 C27 C30 . . 123.4(6) ?
C28 C27 C30 . . 120.3(6) ?
C29 C28 C27 . . 119.8(6) ?
C29 C28 H28 . . 120.1 ?
C27 C28 H28 . . 120.1 ?
N3 C29 C28 . . 123.1(6) ?
N3 C29 H29 . . 118.4 ?
C28 C29 H29 . . 118.4 ?
C35 C30 C31 . . 118.2(5) ?
C35 C30 C27 . . 120.2(6) ?
C31 C30 C27 . . 121.5(6) ?
C32 C31 C30 . . 120.5(6) ?
C32 C31 H31 . . 119.7 ?
C30 C31 H31 . . 119.7 ?
C31 C32 C33 . . 121.8(6) ?
C31 C32 H32 . . 119.1 ?
C33 C32 H32 . . 119.1 ?
C32 C33 C34 . . 118.0(5) ?
C32 C33 C36 . . 121.5(6) ?
C34 C33 C36 . . 120.5(6) ?
C35 C34 C33 . . 118.6(6) ?
C35 C34 C39 . . 121.8(6) ?
C33 C34 C39 . . 119.5(5) ?
C30 C35 C34 . . 122.7(6) ?
C30 C35 H35 . . 118.6 ?
C34 C35 H35 . . 118.6 ?
O1 C36 C37 . . 122.0(6) ?
O1 C36 C33 . . 119.5(6) ?
C37 C36 C33 . . 118.4(6) ?
O3 C37 C36 . . 121.6(6) ?
O3 C37 C38 . . 115.2(6) ?
C36 C37 C38 . . 123.2(6) ?
C43 C38 C37 . . 122.4(6) ?
C43 C38 C39 . . 118.2(6) ?
C37 C38 C39 . . 119.3(6) ?
C40 C39 C38 . . 117.4(6) ?
C40 C39 C34 . . 123.8(5) ?
C38 C39 C34 . . 118.7(6) ?
C41 C40 C39 . . 124.4(6) ?
C41 C40 H40 . . 117.8 ?
C39 C40 H40 . . 117.8 ?
C40 C41 C42 . . 117.8(6) ?
C40 C41 C44 . . 120.4(6) ?
C42 C41 C44 . . 121.8(6) ?
C43 C42 C41 . . 119.6(6) ?
C43 C42 H42 . . 120.2 ?
C41 C42 H42 . . 120.2 ?
C42 C43 C38 . . 122.6(6) ?
C42 C43 H43 . . 118.7 ?
C38 C43 H43 . . 118.7 ?
C45 C44 C48 . . 115.2(6) ?
C45 C44 C41 . . 124.1(6) ?
C48 C44 C41 . . 120.7(6) ?
C44 C45 C46 . . 121.1(6) ?
C44 C45 H45 . . 119.4 ?
C46 C45 H45 . . 119.4 ?
N4 C46 C45 . . 123.3(6) ?
N4 C46 H46 . . 118.3 ?
C45 C46 H46 . . 118.3 ?
N4 C47 C48 . . 124.7(6) ?
N4 C47 H47 . . 117.7 ?
C48 C47 H47 . . 117.7 ?
C47 C48 C44 . . 120.0(6) ?
C47 C48 H48 . . 120.0 ?
C44 C48 H48 . . 120.0 ?
C1 N1 C5 . . 117.2(5) ?
C1 N1 Zn1 . . 118.8(4) ?
C5 N1 Zn1 . . 123.6(4) ?
C23 N2 C22 . . 116.4(6) ?
C23 N2 Zn2 . 2_747 120.0(4) ?
C22 N2 Zn2 . 2_747 118.5(4) ?
C25 N3 C29 . . 116.9(5) ?
C25 N3 Zn2 . 1_454 122.3(4) ?
C29 N3 Zn2 . 1_454 120.5(4) ?
C47 N4 C46 . . 115.6(6) ?
C47 N4 Zn1 . 2_646 120.3(4) ?
C46 N4 Zn1 . 2_646 120.0(4) ?
C36 O1 Zn1 . . 124.0(3) ?
C12 O2 Zn2 . . 124.4(3) ?
C37 O3 H3 . . 109.5 ?
C13 O4 H4A . . 109.5 ?
H5A O5 H5B . . 118.2 ?
O1 Zn1 N4 . 2_656 98.53(18) y
O1 Zn1 N1 . . 103.45(16) y
N4 Zn1 N1 2_656 . 116.9(2) ?
O1 Zn1 Br1 . . 119.01(12) y
N4 Zn1 Br1 2_656 . 109.82(15) ?
N1 Zn1 Br1 . . 109.13(15) y
O2 Zn2 N3 . 1_656 101.65(17) y
O2 Zn2 N2 . 2_757 99.39(18) ?
N3 Zn2 N2 1_656 2_757 110.8(2) y
O2 Zn2 Br2 . . 119.87(11) y
N3 Zn2 Br2 1_656 . 110.58(15) y
N2 Zn2 Br2 2_757 . 113.55(16) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 Zn1 . 2.3398(13) y
Br2 Zn2 . 2.3371(13) y
C1 N1 . 1.331(6) ?
C1 C2 . 1.374(6) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.381(7) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.382(6) ?
C3 C6 . 1.495(6) ?
C4 C5 . 1.352(6) ?
C4 H4 . 0.9300 ?
C5 N1 . 1.353(7) ?
C5 H5 . 0.9300 ?
C6 C11 . 1.372(7) ?
C6 C7 . 1.411(6) ?
C7 C8 . 1.377(6) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.401(7) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.408(7) ?
C9 C12 . 1.444(7) ?
C10 C11 . 1.401(6) ?
C10 C15 . 1.441(7) ?
C11 H11 . 0.9300 ?
C12 O2 . 1.334(6) y
C12 C13 . 1.357(8) ?
C13 O4 . 1.379(6) y
C13 C14 . 1.428(7) ?
C14 C19 . 1.398(7) ?
C14 C15 . 1.422(7) ?
C15 C16 . 1.401(7) ?
C16 C17 . 1.360(7) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.414(7) ?
C17 C20 . 1.467(7) ?
C18 C19 . 1.372(7) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
C20 C24 . 1.376(7) ?
C20 C21 . 1.386(7) ?
C21 C22 . 1.374(7) ?
C21 H21 . 0.9300 ?
C22 N2 . 1.339(6) ?
C22 H22 . 0.9300 ?
C23 N2 . 1.333(7) ?
C23 C24 . 1.377(7) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 N3 . 1.331(6) ?
C25 C26 . 1.381(6) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.371(7) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.405(7) ?
C27 C30 . 1.503(7) ?
C28 C29 . 1.378(7) ?
C28 H28 . 0.9300 ?
C29 N3 . 1.337(7) ?
C29 H29 . 0.9300 ?
C30 C35 . 1.375(7) ?
C30 C31 . 1.399(7) ?
C31 C32 . 1.363(6) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.406(7) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.413(7) ?
C33 C36 . 1.451(7) ?
C34 C35 . 1.393(7) ?
C34 C39 . 1.444(7) ?
C35 H35 . 0.9300 ?
C36 O1 . 1.339(6) y
C36 C37 . 1.361(8) ?
C37 O3 . 1.361(6) y
C37 C38 . 1.416(7) ?
C38 C43 . 1.387(7) ?
C38 C39 . 1.431(7) ?
C39 C40 . 1.398(7) ?
C40 C41 . 1.353(7) ?
C40 H40 . 0.9300 ?
C41 C42 . 1.420(7) ?
C41 C44 . 1.485(7) ?
C42 C43 . 1.374(7) ?
C42 H42 . 0.9300 ?
C43 H43 . 0.9300 ?
C44 C45 . 1.372(8) ?
C44 C48 . 1.390(7) ?
C45 C46 . 1.376(7) ?
C45 H45 . 0.9300 ?
C46 N4 . 1.336(6) ?
C46 H46 . 0.9300 ?
C47 N4 . 1.319(7) ?
C47 C48 . 1.372(7) ?
C47 H47 . 0.9300 ?
C48 H48 . 0.9300 ?
N2 Zn2 2_747 2.058(5) ?
N3 Zn2 1_454 2.022(4) ?
N4 Zn1 2_646 2.020(5) ?
Zn1 O1 . 1.943(4) y
Zn2 O2 . 1.948(4) y
O3 H3 . 0.8200 ?
O4 H4A . 0.8200 ?
O5 H5A . 0.8501 ?
O5 H5B . 0.8501 ?
Zn1 N1 . 2.033(4) y
Zn1 N4 2_656 2.020(5) y
Zn2 N3 1_656 2.022(4) y
Zn2 N2 2_757 2.058(5) y
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3 O2 3_666 0.82 1.83 2.614(3) 161 yes
O4 H4A O1 3_666 0.82 1.86 2.606(5) 151 yes
O5 H5A Br1 2_645 0.85 2.67 3.441(2) 152 yes
O5 H5B Br2 1_545 0.85 2.72 3.492(2) 152 yes
C47 H47 O5 4_566 0.93 2.45 3.201(3) 138 yes
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_site_symmetry_4
_geom_torsion
N1 C1 C2 C3 . -2.2(9)
C1 C2 C3 C4 . 0.6(8)
C1 C2 C3 C6 . 176.8(5)
C2 C3 C4 C5 . 1.4(9)
C6 C3 C4 C5 . -174.9(5)
C3 C4 C5 N1 . -1.9(10)
C2 C3 C6 C11 . -171.3(6)
C4 C3 C6 C11 . 4.7(8)
C2 C3 C6 C7 . 6.7(8)
C4 C3 C6 C7 . -177.4(5)
C11 C6 C7 C8 . -1.1(8)
C3 C6 C7 C8 . -179.1(5)
C6 C7 C8 C9 . -2.1(8)
C7 C8 C9 C10 . 4.9(8)
C7 C8 C9 C12 . -174.0(5)
C8 C9 C10 C11 . -4.6(8)
C12 C9 C10 C11 . 174.4(5)
C8 C9 C10 C15 . 173.4(5)
C12 C9 C10 C15 . -7.7(8)
C7 C6 C11 C10 . 1.4(8)
C3 C6 C11 C10 . 179.4(5)
C9 C10 C11 C6 . 1.5(8)
C15 C10 C11 C6 . -176.4(5)
C8 C9 C12 O2 . 0.0(8)
C10 C9 C12 O2 . -178.9(5)
C8 C9 C12 C13 . -179.2(6)
C10 C9 C12 C13 . 1.9(8)
O2 C12 C13 O4 . 3.5(9)
C9 C12 C13 O4 . -177.3(5)
O2 C12 C13 C14 . -175.9(5)
C9 C12 C13 C14 . 3.3(9)
C12 C13 C14 C19 . 172.8(6)
O4 C13 C14 C19 . -6.7(8)
C12 C13 C14 C15 . -2.5(8)
O4 C13 C14 C15 . 178.0(5)
C19 C14 C15 C16 . -3.3(8)
C13 C14 C15 C16 . 172.2(5)
C19 C14 C15 C10 . -178.9(5)
C13 C14 C15 C10 . -3.4(8)
C11 C10 C15 C16 . 11.0(9)
C9 C10 C15 C16 . -166.9(5)
C11 C10 C15 C14 . -173.7(5)
C9 C10 C15 C14 . 8.3(8)
C14 C15 C16 C17 . 0.6(8)
C10 C15 C16 C17 . 175.9(6)
C15 C16 C17 C18 . 2.4(9)
C15 C16 C17 C20 . -175.7(5)
C16 C17 C18 C19 . -2.6(8)
C20 C17 C18 C19 . 175.5(5)
C17 C18 C19 C14 . 0.0(9)
C15 C14 C19 C18 . 3.1(9)
C13 C14 C19 C18 . -172.2(5)
C16 C17 C20 C24 . 32.0(9)
C18 C17 C20 C24 . -146.0(6)
C16 C17 C20 C21 . -150.6(6)
C18 C17 C20 C21 . 31.4(8)
C24 C20 C21 C22 . 1.0(9)
C17 C20 C21 C22 . -176.6(5)
C20 C21 C22 N2 . 1.9(9)
C21 C20 C24 C23 . -2.2(9)
C17 C20 C24 C23 . 175.4(5)
N2 C23 C24 C20 . 0.7(10)
N3 C25 C26 C27 . -1.7(9)
C25 C26 C27 C28 . 0.4(9)
C25 C26 C27 C30 . 179.1(5)
C26 C27 C28 C29 . 1.2(8)
C30 C27 C28 C29 . -177.6(5)
C27 C28 C29 N3 . -1.7(9)
C26 C27 C30 C35 . -174.6(6)
C28 C27 C30 C35 . 4.1(8)
C26 C27 C30 C31 . 3.6(8)
C28 C27 C30 C31 . -177.7(6)
C35 C30 C31 C32 . 1.3(8)
C27 C30 C31 C32 . -176.9(5)
C30 C31 C32 C33 . -1.9(9)
C31 C32 C33 C34 . 2.2(9)
C31 C32 C33 C36 . -176.8(5)
C32 C33 C34 C35 . -1.9(8)
C36 C33 C34 C35 . 177.1(5)
C32 C33 C34 C39 . 176.3(5)
C36 C33 C34 C39 . -4.6(8)
C31 C30 C35 C34 . -1.2(9)
C27 C30 C35 C34 . 177.1(5)
C33 C34 C35 C30 . 1.5(9)
C39 C34 C35 C30 . -176.7(5)
C32 C33 C36 O1 . -0.4(8)
C34 C33 C36 O1 . -179.4(5)
C32 C33 C36 C37 . 178.1(6)
C34 C33 C36 C37 . -0.9(8)
O1 C36 C37 O3 . 1.9(9)
C33 C36 C37 O3 . -176.6(5)
O1 C36 C37 C38 . -176.2(5)
C33 C36 C37 C38 . 5.3(9)
O3 C37 C38 C43 . -6.4(8)
C36 C37 C38 C43 . 171.8(6)
O3 C37 C38 C39 . 177.8(5)
C36 C37 C38 C39 . -3.9(9)
C43 C38 C39 C40 . -2.0(8)
C37 C38 C39 C40 . 173.9(5)
C43 C38 C39 C34 . -177.8(5)
C37 C38 C39 C34 . -1.8(8)
C35 C34 C39 C40 . 8.6(9)
C33 C34 C39 C40 . -169.5(5)
C35 C34 C39 C38 . -175.9(5)
C33 C34 C39 C38 . 5.9(8)
C38 C39 C40 C41 . 0.9(9)
C34 C39 C40 C41 . 176.4(6)
C39 C40 C41 C42 . 0.7(9)
C39 C40 C41 C44 . -180.0(5)
C40 C41 C42 C43 . -1.2(9)
C44 C41 C42 C43 . 179.5(5)
C41 C42 C43 C38 . 0.0(9)
C37 C38 C43 C42 . -174.1(5)
C39 C38 C43 C42 . 1.7(9)
C40 C41 C44 C45 . -150.2(6)
C42 C41 C44 C45 . 29.0(9)
C40 C41 C44 C48 . 29.5(8)
C42 C41 C44 C48 . -151.2(6)
C48 C44 C45 C46 . 0.5(9)
C41 C44 C45 C46 . -179.8(5)
C44 C45 C46 N4 . 1.2(9)
N4 C47 C48 C44 . -0.5(10)
C45 C44 C48 C47 . -0.8(9)
C41 C44 C48 C47 . 179.5(5)
C2 C1 N1 C5 . 1.8(8)
C2 C1 N1 Zn1 . -171.9(4)
C4 C5 N1 C1 . 0.3(9)
C4 C5 N1 Zn1 . 173.6(4)
C24 C23 N2 C22 . 2.1(9)
C24 C23 N2 Zn2 2_747 -152.3(5)
C21 C22 N2 C23 . -3.3(9)
C21 C22 N2 Zn2 2_747 151.4(4)
C26 C25 N3 C29 . 1.2(8)
C26 C25 N3 Zn2 1_454 -173.0(4)
C28 C29 N3 C25 . 0.5(9)
C28 C29 N3 Zn2 1_454 174.8(4)
C48 C47 N4 C46 . 2.0(10)
C48 C47 N4 Zn1 2_646 -155.3(5)
C45 C46 N4 C47 . -2.3(9)
C45 C46 N4 Zn1 2_646 155.0(5)
C37 C36 O1 Zn1 . -93.0(6)
C33 C36 O1 Zn1 . 85.5(6)
C13 C12 O2 Zn2 . -112.4(5)
C9 C12 O2 Zn2 . 68.4(6)
C36 O1 Zn1 N4 2_656 -4.8(5)
C36 O1 Zn1 N1 . 115.7(4)
C36 O1 Zn1 Br1 . -123.2(4)
C1 N1 Zn1 O1 . 111.3(4)
C5 N1 Zn1 O1 . -61.9(5)
C1 N1 Zn1 N4 2_656 -141.7(4)
C5 N1 Zn1 N4 2_656 45.1(5)
C1 N1 Zn1 Br1 . -16.3(4)
C5 N1 Zn1 Br1 . 170.5(4)
C12 O2 Zn2 N3 1_656 122.4(4)
C12 O2 Zn2 N2 2_757 8.8(4)
C12 O2 Zn2 Br2 . -115.4(4)
