#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/76/2227638.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_2227638
loop_
_publ_author_name
'Zhang, Bi-Song'
'Ye, Su-Fang'
'Li, Yun-Xia'
'Xu, Wei'
_publ_section_title
;
 Aqua(4-bromobenzoato-κO)bis(1,10-phenanthroline-κ²N,N')zinc(II)
 4-bromobenzoate 1.5-hydrate
;
_journal_coeditor_code           HY2357
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1357
_journal_page_last               m1358
_journal_paper_doi               10.1107/S160053681003864X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Zn (C7 H4 Br O2) (C12 H8 N2)2 (H2 O)] (C7 H4 Br O2), 1.5H2 O'
_chemical_formula_moiety
'C31 H22 Br N4 O3 Zn +, C7 H4 Br O2 -, 1.5(H2 O)'
_chemical_formula_sum            'C38 H29 Br2 N4 O6.5 Zn'
_chemical_formula_weight         870.84
_chemical_name_systematic
;
Aqua(4-bromobenzoato-κO)bis(1,10-phenanthroline-
κ²N,N')zinc(II) 4-bromobenzoate 1.5-hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.96(3)
_cell_angle_beta                 99.26(3)
_cell_angle_gamma                102.25(3)
_cell_formula_units_Z            2
_cell_length_a                   10.170(2)
_cell_length_b                   13.527(3)
_cell_length_c                   15.908(3)
_cell_measurement_reflns_used    9256
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.08
_cell_volume                     1912.5(10)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_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      290(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14823
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    2.782
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.748
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         6627
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0834
_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)+(0.1855P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2348
_refine_ls_wR_factor_ref         0.3071
_reflns_number_gt                3645
_reflns_number_total             6627
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2357.cif
_cod_data_source_block           I
_cod_database_code               2227638
_cod_database_fobs_code          2227638
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.32315(9) 0.60478(7) 0.26375(6) 0.0578(4) Uani d . 1 . .
N N1 0.4071(7) 0.7042(5) 0.4116(4) 0.0631(16) Uani d . 1 . .
N N2 0.3030(6) 0.4787(5) 0.3223(5) 0.0645(17) Uani d . 1 . .
N N3 0.5190(7) 0.5826(6) 0.2337(4) 0.0618(16) Uani d . 1 . .
N N4 0.2573(8) 0.4811(6) 0.1215(5) 0.0688(17) Uani d . 1 . .
Br Br1 0.4506(10) 1.1711(9) 0.0925(10) 0.129(3) Uani d P 0.60 A -1
Br Br2 0.8604(8) 1.2210(4) 0.0948(4) 0.1240(12) Uani d P 0.60 B -1
O O3 0.9222(16) 1.1945(19) 0.524(2) 0.094(5) Uani d PD 0.60 B -1
Br Br1' 0.3985(18) 1.1522(15) 0.0753(15) 0.129(3) Uani d P 0.40 A -2
Br Br2' 0.8813(14) 1.1856(8) 0.0960(7) 0.1240(12) Uani d P 0.40 B -2
O O3' 0.983(3) 1.217(3) 0.531(4) 0.094(5) Uani d PD 0.40 B -2
O O1 0.3511(6) 0.7407(5) 0.2275(4) 0.0757(16) Uani d . 1 A .
O O2 0.1453(7) 0.7695(6) 0.2255(5) 0.095(2) Uani d . 1 A .
O O4 0.9347(7) 1.3775(6) 0.5657(5) 0.0898(19) Uani d . 1 B .
O O5 0.1155(5) 0.5971(4) 0.2686(4) 0.0648(13) Uani d . 1 . .
H H5A 0.1016 0.5920 0.3164 0.097 Uiso d R 1 . .
H H5B 0.1027 0.6509 0.2603 0.097 Uiso d R 1 . .
O O6 0.047(2) 0.9020(12) 0.3554(12) 0.056(6) Uani d P 0.25 . .
H H6A 0.0746 0.8549 0.3192 0.083 Uiso d PRD 0.25 . .
H H6B 0.0232 0.8740 0.3903 0.083 Uiso d PRD 0.25 . .
O O7 0.1680(12) 0.1288(10) 0.4825(11) 0.101(5) Uani d P 0.50 . .
H H7A 0.0999 0.1490 0.4939 0.151 Uiso d PRD 0.50 . .
H H7B 0.1370 0.0614 0.4495 0.151 Uiso d PRD 0.50 . .
O O8 0.770(2) 0.8729(11) 0.2674(12) 0.052(5) Uani d P 0.25 . .
H H8A 0.8534 0.8799 0.2726 0.078 Uiso d PRD 0.25 . .
H H8B 0.7531 0.9135 0.3148 0.078 Uiso d PRD 0.25 . .
O O9 0.2873(13) 0.0195(12) 0.5695(12) 0.111(5) Uani d P 0.50 . .
H H9A 0.2514 0.0479 0.5382 0.166 Uiso d PRD 0.50 . .
H H9B 0.2409 -0.0465 0.5449 0.166 Uiso d PRD 0.50 . .
C C1 0.4586(11) 0.8132(7) 0.4504(7) 0.088(3) Uani d . 1 . .
H H1 0.4703 0.8514 0.4128 0.106 Uiso calc R 1 . .
C C2 0.4966(13) 0.8729(10) 0.5491(8) 0.115(4) Uani d . 1 . .
H H2 0.5355 0.9500 0.5768 0.137 Uiso calc R 1 . .
C C3 0.4754(13) 0.8154(11) 0.6053(8) 0.111(4) Uani d . 1 . .
H H3 0.4972 0.8542 0.6703 0.133 Uiso calc R 1 . .
C C4 0.4222(10) 0.7012(10) 0.5635(6) 0.086(3) Uani d . 1 . .
C C5 0.4006(12) 0.6413(14) 0.6147(8) 0.110(4) Uani d . 1 . .
H H5 0.4203 0.6775 0.6798 0.132 Uiso calc R 1 . .
C C6 0.3493(12) 0.5263(14) 0.5696(9) 0.108(4) Uani d . 1 . .
H H6 0.3351 0.4864 0.6057 0.130 Uiso calc R 1 . .
C C7 0.3171(9) 0.4659(10) 0.4699(7) 0.080(3) Uani d . 1 . .
C C8 0.2664(11) 0.3491(11) 0.4196(10) 0.098(4) Uani d . 1 . .
H H8 0.2520 0.3052 0.4523 0.118 Uiso calc R 1 . .
C C9 0.2384(10) 0.2998(9) 0.3258(10) 0.098(3) Uani d . 1 . .
H H9 0.2078 0.2225 0.2933 0.118 Uiso calc R 1 . .
C C10 0.2569(8) 0.3694(7) 0.2769(7) 0.076(2) Uani d . 1 . .
H H10 0.2359 0.3365 0.2116 0.091 Uiso calc R 1 . .
C C11 0.3352(8) 0.5271(7) 0.4181(6) 0.063(2) Uani d . 1 . .
C C12 0.3869(8) 0.6451(7) 0.4647(6) 0.066(2) Uani d . 1 . .
C C13 0.3092(10) 0.8828(6) 0.1863(6) 0.067(2) Uani d . 1 A .
C C14 0.4391(11) 0.9167(7) 0.1788(6) 0.078(2) Uani d . 1 . .
H H14 0.5045 0.8831 0.1938 0.094 Uiso calc R 1 . .
C C15 0.4792(13) 1.0015(8) 0.1490(8) 0.099(3) Uani d . 1 A .
H H15 0.5695 1.0243 0.1442 0.119 Uiso calc R 1 . .
C C16 0.3790(14) 1.0504(8) 0.1268(7) 0.094(3) Uani d . 1 . .
C C17 0.2486(13) 1.0202(8) 0.1351(7) 0.088(3) Uani d . 1 A .
H H17 0.1845 1.0551 0.1206 0.106 Uiso calc R 1 . .
C C18 0.2091(11) 0.9364(8) 0.1656(7) 0.086(3) Uani d . 1 . .
H H18 0.1195 0.9159 0.1723 0.103 Uiso calc R 1 A .
C C19 0.2657(9) 0.7919(7) 0.2155(6) 0.065(2) Uani d . 1 . .
C C21 0.6460(9) 0.6319(8) 0.2868(7) 0.075(2) Uani d . 1 . .
H H21 0.6594 0.6902 0.3450 0.090 Uiso calc R 1 . .
C C22 0.7646(10) 0.6040(10) 0.2633(9) 0.088(3) Uani d . 1 . .
H H22 0.8530 0.6421 0.3046 0.106 Uiso calc R 1 . .
C C23 0.7458(13) 0.5192(11) 0.1779(10) 0.106(4) Uani d . 1 . .
H H23 0.8219 0.4976 0.1606 0.128 Uiso calc R 1 . .
C C24 0.6103(13) 0.4636(9) 0.1153(8) 0.087(3) Uani d . 1 . .
C C25 0.5783(17) 0.3763(10) 0.0221(10) 0.105(4) Uani d . 1 . .
H H25 0.6503 0.3517 0.0005 0.126 Uiso calc R 1 . .
C C26 0.4516(19) 0.3304(9) -0.0335(8) 0.110(4) Uani d . 1 . .
H H26 0.4370 0.2754 -0.0936 0.132 Uiso calc R 1 . .
C C27 0.3335(14) 0.3622(8) -0.0046(7) 0.089(3) Uani d . 1 . .
C C28 0.1928(17) 0.3188(8) -0.0591(7) 0.106(4) Uani d . 1 . .
H H28 0.1695 0.2654 -0.1208 0.128 Uiso calc R 1 . .
C C29 0.0939(14) 0.3544(10) -0.0220(8) 0.108(3) Uani d . 1 . .
H H29 0.0013 0.3245 -0.0574 0.129 Uiso calc R 1 . .
C C30 0.1286(11) 0.4347(9) 0.0678(6) 0.088(3) Uani d . 1 . .
H H30 0.0577 0.4578 0.0923 0.106 Uiso calc R 1 . .
C C31 0.3609(10) 0.4455(6) 0.0874(6) 0.068(2) Uani d . 1 . .
C C32 0.5005(9) 0.4985(7) 0.1489(6) 0.068(2) Uani d . 1 . .
C C33 0.9135(8) 1.2651(7) 0.4085(6) 0.068(2) Uani d . 1 B .
C C34 0.9238(9) 1.3530(7) 0.3822(6) 0.071(2) Uani d . 1 . .
H H34 0.9400 1.4249 0.4279 0.085 Uiso calc R 1 . .
C C35 0.9104(10) 1.3356(9) 0.2890(7) 0.082(3) Uani d . 1 B .
H H35 0.9201 1.3956 0.2729 0.099 Uiso calc R 1 . .
C C36 0.8833(11) 1.2317(9) 0.2224(8) 0.097(3) Uani d . 1 . .
C C37 0.8712(12) 1.1411(8) 0.2434(8) 0.107(4) Uani d . 1 B .
H H37 0.8521 1.0700 0.1958 0.129 Uiso calc R 1 . .
C C38 0.8876(11) 1.1564(8) 0.3362(7) 0.090(3) Uani d . 1 . .
H H38 0.8818 1.0956 0.3512 0.107 Uiso calc R 1 B .
C C39 0.9305(9) 1.2826(8) 0.5071(7) 0.075(2) Uani d D 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
O1 Zn1 O5 . . 93.7(2) ?
O1 Zn1 N1 . . 95.2(2) ?
O5 Zn1 N1 . . 93.8(2) ?
O1 Zn1 N4 . . 94.6(2) ?
O5 Zn1 N4 . . 91.9(2) ?
N1 Zn1 N4 . . 168.3(2) ?
O1 Zn1 N3 . . 89.9(2) ?
O5 Zn1 N3 . . 168.8(2) ?
N1 Zn1 N3 . . 96.5(2) ?
N4 Zn1 N3 . . 77.1(3) ?
O1 Zn1 N2 . . 172.2(2) ?
O5 Zn1 N2 . . 86.1(2) ?
N1 Zn1 N2 . . 77.0(3) ?
N4 Zn1 N2 . . 93.2(3) ?
N3 Zn1 N2 . . 91.8(2) ?
C1 N1 C12 . . 121.6(8) ?
C1 N1 Zn1 . . 124.2(6) ?
C12 N1 Zn1 . . 113.7(5) ?
C10 N2 C11 . . 119.4(8) ?
C10 N2 Zn1 . . 128.5(6) ?
C11 N2 Zn1 . . 111.9(5) ?
C21 N3 C32 . . 117.1(7) ?
C21 N3 Zn1 . . 129.8(6) ?
C32 N3 Zn1 . . 112.9(5) ?
C30 N4 C31 . . 118.7(8) ?
C30 N4 Zn1 . . 126.5(6) ?
C31 N4 Zn1 . . 114.7(6) ?
C19 O1 Zn1 . . 128.5(6) ?
Zn1 O5 H5A . . 111.0 ?
Zn1 O5 H5B . . 104.8 ?
H5A O5 H5B . . 117.6 ?
H6A O6 H6B . . 103.1 ?
H7A O7 H7B . . 105.2 ?
H8A O8 H8B . . 113.9 ?
H9A O9 H9B . . 105.3 ?
N1 C1 C2 . . 120.1(10) ?
N1 C1 H1 . . 119.9 ?
C2 C1 H1 . . 119.9 ?
C3 C2 C1 . . 119.7(11) ?
C3 C2 H2 . . 120.1 ?
C1 C2 H2 . . 120.1 ?
C4 C3 C2 . . 119.3(10) ?
C4 C3 H3 . . 120.3 ?
C2 C3 H3 . . 120.3 ?
C5 C4 C3 . . 121.7(11) ?
C5 C4 C12 . . 119.3(12) ?
C3 C4 C12 . . 118.9(10) ?
C4 C5 C6 . . 119.7(11) ?
C4 C5 H5 . . 120.2 ?
C6 C5 H5 . . 120.2 ?
C5 C6 C7 . . 122.7(10) ?
C5 C6 H6 . . 118.6 ?
C7 C6 H6 . . 118.6 ?
C11 C7 C8 . . 116.9(10) ?
C11 C7 C6 . . 117.4(11) ?
C8 C7 C6 . . 125.7(10) ?
C9 C8 C7 . . 121.5(9) ?
C9 C8 H8 . . 119.2 ?
C7 C8 H8 . . 119.2 ?
C8 C9 C10 . . 118.2(10) ?
C8 C9 H9 . . 120.9 ?
C10 C9 H9 . . 120.9 ?
N2 C10 C9 . . 121.4(10) ?
N2 C10 H10 . . 119.3 ?
C9 C10 H10 . . 119.3 ?
N2 C11 C7 . . 122.5(9) ?
N2 C11 C12 . . 117.8(7) ?
C7 C11 C12 . . 119.7(9) ?
N1 C12 C4 . . 120.2(9) ?
N1 C12 C11 . . 118.6(7) ?
C4 C12 C11 . . 121.2(9) ?
C14 C13 C18 . . 119.1(8) ?
C14 C13 C19 . . 122.2(8) ?
C18 C13 C19 . . 118.7(8) ?
C13 C14 C15 . . 122.0(9) ?
C13 C14 H14 . . 119.0 ?
C15 C14 H14 . . 119.0 ?
C16 C15 C14 . . 117.8(10) ?
C16 C15 H15 . . 121.1 ?
C14 C15 H15 . . 121.1 ?
C17 C16 C15 . . 121.9(9) ?
C17 C16 Br1' . . 111.3(10) ?
C15 C16 Br1' . . 126.6(11) ?
C17 C16 Br1 . . 124.4(9) ?
C15 C16 Br1 . . 113.5(10) ?
C16 C17 C18 . . 120.2(9) ?
C16 C17 H17 . . 119.9 ?
C18 C17 H17 . . 119.9 ?
C17 C18 C13 . . 118.8(10) ?
C17 C18 H18 . . 120.6 ?
C13 C18 H18 . . 120.6 ?
O2 C19 O1 . . 123.8(8) ?
O2 C19 C13 . . 118.0(8) ?
O1 C19 C13 . . 118.2(8) ?
N3 C21 C22 . . 125.1(10) ?
N3 C21 H21 . . 117.4 ?
C22 C21 H21 . . 117.4 ?
C23 C22 C21 . . 117.7(10) ?
C23 C22 H22 . . 121.2 ?
C21 C22 H22 . . 121.2 ?
C22 C23 C24 . . 120.2(9) ?
C22 C23 H23 . . 119.9 ?
C24 C23 H23 . . 119.9 ?
C32 C24 C23 . . 116.0(10) ?
C32 C24 C25 . . 118.7(12) ?
C23 C24 C25 . . 125.2(10) ?
C26 C25 C24 . . 122.4(11) ?
C26 C25 H25 . . 118.8 ?
C24 C25 H25 . . 118.8 ?
C25 C26 C27 . . 122.2(11) ?
C25 C26 H26 . . 118.9 ?
C27 C26 H26 . . 118.9 ?
C31 C27 C28 . . 116.4(10) ?
C31 C27 C26 . . 116.7(12) ?
C28 C27 C26 . . 126.9(11) ?
C29 C28 C27 . . 120.2(10) ?
C29 C28 H28 . . 119.9 ?
C27 C28 H28 . . 119.9 ?
C28 C29 C30 . . 119.9(12) ?
C28 C29 H29 . . 120.0 ?
C30 C29 H29 . . 120.0 ?
N4 C30 C29 . . 123.3(11) ?
N4 C30 H30 . . 118.4 ?
C29 C30 H30 . . 118.4 ?
N4 C31 C27 . . 121.4(9) ?
N4 C31 C32 . . 116.8(7) ?
C27 C31 C32 . . 121.7(9) ?
N3 C32 C24 . . 123.8(9) ?
N3 C32 C31 . . 118.0(7) ?
C24 C32 C31 . . 118.1(9) ?
C34 C33 C38 . . 117.6(8) ?
C34 C33 C39 . . 121.9(8) ?
C38 C33 C39 . . 120.5(8) ?
C33 C34 C35 . . 121.2(8) ?
C33 C34 H34 . . 119.4 ?
C35 C34 H34 . . 119.4 ?
C36 C35 C34 . . 119.7(10) ?
C36 C35 H35 . . 120.2 ?
C34 C35 H35 . . 120.2 ?
C35 C36 C37 . . 122.0(11) ?
C35 C36 Br2' . . 129.0(9) ?
C37 C36 Br2' . . 108.4(9) ?
C35 C36 Br2 . . 114.5(9) ?
C37 C36 Br2 . . 123.4(9) ?
C36 C37 C38 . . 119.6(9) ?
C36 C37 H37 . . 120.2 ?
C38 C37 H37 . . 120.2 ?
C37 C38 C33 . . 119.9(9) ?
C37 C38 H38 . . 120.1 ?
C33 C38 H38 . . 120.1 ?
O4 C39 O3' . . 122(3) ?
O4 C39 O3 . . 125.6(16) ?
O4 C39 C33 . . 117.3(7) ?
O3' C39 C33 . . 117(3) ?
O3 C39 C33 . . 116.5(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
Zn1 O1 . 2.101(5) ?
Zn1 O5 . 2.108(5) ?
Zn1 N1 . 2.137(6) ?
Zn1 N4 . 2.138(7) ?
Zn1 N3 . 2.177(6) ?
Zn1 N2 . 2.217(6) ?
N1 C1 . 1.310(11) ?
N1 C12 . 1.374(10) ?
N2 C10 . 1.314(11) ?
N2 C11 . 1.365(10) ?
N3 C21 . 1.299(10) ?
N3 C32 . 1.352(10) ?
N4 C30 . 1.314(11) ?
N4 C31 . 1.357(10) ?
Br1 C16 . 1.946(15) ?
Br2 C36 . 1.952(13) ?
O3 C39 . 1.301(14) ?
Br1' C16 . 1.84(2) ?
Br2' C36 . 1.864(15) ?
O3' C39 . 1.266(18) ?
O1 C19 . 1.254(9) ?
O2 C19 . 1.248(10) ?
O4 C39 . 1.260(10) ?
O5 H5A . 0.8200 ?
O5 H5B . 0.8200 ?
O6 H6A . 0.8200 ?
O6 H6B . 0.8200 ?
O7 H7A . 0.8200 ?
O7 H7B . 0.8200 ?
O8 H8A . 0.8200 ?
O8 H8B . 0.8200 ?
O9 H9A . 0.8200 ?
O9 H9B . 0.8200 ?
C1 C2 . 1.411(14) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.401(17) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.371(16) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.358(16) ?
C4 C12 . 1.410(11) ?
C5 C6 . 1.381(18) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.428(16) ?
C6 H6 . 0.9300 ?
C7 C11 . 1.375(11) ?
C7 C8 . 1.406(15) ?
C8 C9 . 1.338(15) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.429(13) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.416(12) ?
C13 C14 . 1.343(13) ?
C13 C18 . 1.433(12) ?
C13 C19 . 1.479(11) ?
C14 C15 . 1.406(13) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.394(15) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.345(15) ?
C17 C18 . 1.401(12) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
C21 C22 . 1.404(12) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.362(16) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.419(16) ?
C23 H23 . 0.9300 ?
C24 C32 . 1.408(12) ?
C24 C25 . 1.439(16) ?
C25 C26 . 1.307(16) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.445(17) ?
C26 H26 . 0.9300 ?
C27 C31 . 1.411(12) ?
C27 C28 . 1.416(16) ?
C28 C29 . 1.332(17) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.364(14) ?
C29 H29 . 0.9300 ?
C30 H30 . 0.9300 ?
C31 C32 . 1.444(13) ?
C33 C34 . 1.389(11) ?
C33 C38 . 1.424(12) ?
C33 C39 . 1.472(12) ?
C34 C35 . 1.390(12) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.342(14) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.372(15) ?
C37 C38 . 1.389(13) ?
C37 H37 . 0.9300 ?
C38 H38 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
O5 H5A O4 . . 2_676 0.82 1.88 2.676(9) 163 yes
O5 H5B O2 . . 1_555 0.82 1.87 2.639(9) 155 yes
O6 H6A O2 . . 1_555 0.82 1.87 2.672(6) 168 yes
O6 H6B O3 . . 2_676 0.82 1.99 2.715(5) 147 yes
O6 H6B O3' . . 2_676 0.82 2.05 2.842(5) 161 yes
O7 H7A O3 . . 1_445 0.82 2.10 2.916(11) 178 yes
O7 H7A O3' . . 1_445 0.82 1.71 2.513(8) 168 yes
O7 H7B O6 . . 1_545 0.82 2.01 2.823(10) 172 yes
O8 H8A O6 . . 1_655 0.82 2.08 2.808(2) 148 yes
O8 H8B O9 . . 2_666 0.82 1.88 2.685(2) 168 yes
O9 H9A O7 . . 1_555 0.82 1.89 2.705(6) 172 yes
O9 H9B O3 . . 2_666 0.82 2.08 2.876(5) 164 yes
C29 H29 O2 . . 2_565 0.93 2.52 3.300(14) 141 yes
