#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/23/2202365.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_2202365
loop_
_publ_author_name
'Panosyan, Francis B.'
'Lough, Alan J.'
'Chin, Jik'
_publ_section_title
'[(S,S)-N-(1-{6-[1-(Dimethylamino)ethyl]pyridin-2-yl}ethyl)-N,N-dimethylamine-κ³N]dibromozinc(II)'
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m827
_journal_page_last               m829
_journal_paper_doi               10.1107/S1600536803018920
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn Br2 (C13 H23 N3)]'
_chemical_formula_moiety         'C13 H23 Br2 N3 Zn'
_chemical_formula_sum            'C13 H23 Br2 N3 Zn'
_chemical_formula_weight         446.53
_chemical_name_systematic
;
[(S,S)-N-(1-{6-[1-(Dimethylamino)ethyl]pyridin-2-yl}ethyl)-N,N-
dimethylamine-κ³N]dibromozinc(II)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.7120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9680(2)
_cell_length_b                   11.5077(2)
_cell_length_c                   15.4906(4)
_cell_measurement_reflns_used    24950
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     1726.26(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2002)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXT
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans from κ offsets'
_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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12530
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.044
_exptl_absorpt_correction_T_max  0.234
_exptl_absorpt_correction_T_min  0.131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.911
_refine_diff_density_min         -1.644
_refine_ls_abs_structure_details 'Flack (1983); 3292 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.021(13)
_refine_ls_extinction_coef       0.0082(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7418
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0511
_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)+(0.0848P)²+0.0739P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                6981
_reflns_number_total             7418
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6335.cif
_cod_data_source_block           3
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2202365
_cod_database_fobs_code          2202365
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_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
_atom_site_type_symbol
Zn1A 0.10746(5) 0.63162(6) 0.34857(4) 0.02934(15) Uani d . 1 . . Zn
Br1A 0.01456(6) 0.72224(6) 0.20732(4) 0.04120(16) Uani d . 1 . . Br
Br2A -0.07060(6) 0.63257(6) 0.43285(4) 0.04478(17) Uani d . 1 . . Br
N1A 0.2394(4) 0.7659(4) 0.4323(3) 0.0296(9) Uani d . 1 . . N
N2A 0.3106(4) 0.5837(4) 0.3455(3) 0.0279(8) Uani d . 1 . . N
N3A 0.1006(5) 0.4383(5) 0.3306(4) 0.0408(11) Uani d . 1 . . N
C1A 0.3676(5) 0.7783(5) 0.3984(3) 0.0306(10) Uani d . 1 . . C
H1AA 0.3403 0.8221 0.3412 0.037 Uiso calc R 1 . . H
C2A 0.4129(5) 0.6591(5) 0.3756(3) 0.0279(10) Uani d . 1 . . C
C3A 0.5480(5) 0.6280(5) 0.3796(3) 0.0326(10) Uani d . 1 . . C
H3AA 0.6215 0.6806 0.4021 0.039 Uiso calc R 1 . . H
C4A 0.5746(6) 0.5185(6) 0.3500(4) 0.0350(12) Uani d . 1 . . C
H4AA 0.6672 0.4955 0.3531 0.042 Uiso calc R 1 . . H
C5A 0.4683(6) 0.4430(6) 0.3163(4) 0.0364(12) Uani d . 1 . . C
H5AA 0.4853 0.3693 0.2933 0.044 Uiso calc R 1 . . H
C6A 0.3346(5) 0.4782(5) 0.3169(3) 0.0288(10) Uani d . 1 . . C
C7A 0.2091(6) 0.4037(6) 0.2825(4) 0.0412(14) Uani d . 1 . . C
H7AA 0.2339 0.3202 0.2950 0.049 Uiso calc R 1 . . H
C8A 0.1649(7) 0.8779(6) 0.4263(5) 0.0436(14) Uani d . 1 . . C
H8AA 0.2239 0.9358 0.4634 0.065 Uiso calc R 1 . . H
H8AB 0.0802 0.8676 0.4471 0.065 Uiso calc R 1 . . H
H8AC 0.1413 0.9044 0.3645 0.065 Uiso calc R 1 . . H
C9A 0.2725(6) 0.7248(7) 0.5252(4) 0.0433(14) Uani d . 1 . . C
H9AA 0.3304 0.7824 0.5633 0.065 Uiso calc R 1 . . H
H9AB 0.3222 0.6508 0.5293 0.065 Uiso calc R 1 . . H
H9AC 0.1868 0.7138 0.5448 0.065 Uiso calc R 1 . . H
C10A 0.4842(6) 0.8475(6) 0.4581(4) 0.0428(14) Uani d . 1 . . C
H10A 0.4494 0.9237 0.4708 0.064 Uiso calc R 1 . . H
H10B 0.5594 0.8579 0.4280 0.064 Uiso calc R 1 . . H
H10C 0.5186 0.8053 0.5139 0.064 Uiso calc R 1 . . H
C11A 0.1618(8) 0.4226(8) 0.1811(5) 0.059(2) Uani d . 1 . . C
H11A 0.2356 0.3988 0.1529 0.088 Uiso calc R 1 . . H
H11B 0.1407 0.5050 0.1688 0.088 Uiso calc R 1 . . H
H11C 0.0790 0.3760 0.1572 0.088 Uiso calc R 1 . . H
C12A 0.1414(8) 0.3859(8) 0.4199(6) 0.063(2) Uani d . 1 . . C
H12A 0.1394 0.3011 0.4146 0.095 Uiso calc R 1 . . H
H12B 0.0770 0.4107 0.4552 0.095 Uiso calc R 1 . . H
H12C 0.2350 0.4113 0.4492 0.095 Uiso calc R 1 . . H
C13A -0.0395(7) 0.3935(8) 0.2854(8) 0.080(3) Uani d . 1 . . C
H13A -0.0357 0.3088 0.2795 0.120 Uiso calc R 1 . . H
H13B -0.0689 0.4287 0.2263 0.120 Uiso calc R 1 . . H
H13C -0.1056 0.4136 0.3208 0.120 Uiso calc R 1 . . H
Zn1B 0.46597(6) 0.08880(6) 0.16004(4) 0.03171(16) Uani d . 1 . . Zn
Br1B 0.40421(6) 0.10618(5) 0.30084(4) 0.03968(16) Uani d . 1 . . Br
Br2B 0.48588(7) 0.28215(6) 0.09799(4) 0.04563(17) Uani d . 1 . . Br
N1B 0.2658(5) 0.0407(5) 0.0663(3) 0.0349(10) Uani d . 1 . . N
N2B 0.4752(5) -0.0928(4) 0.1491(3) 0.0322(9) Uani d . 1 . . N
N3B 0.6917(5) 0.0456(5) 0.1721(3) 0.0370(10) Uani d . 1 . . N
C1B 0.2287(5) -0.0774(6) 0.0917(4) 0.0336(11) Uani d . 1 . . C
H1BA 0.1892 -0.0676 0.1449 0.040 Uiso calc R 1 . . H
C2B 0.3572(6) -0.1511(5) 0.1211(3) 0.0315(11) Uani d . 1 . . C
C3B 0.3569(6) -0.2715(6) 0.1221(3) 0.0357(11) Uani d . 1 . . C
H3BA 0.2730 -0.3132 0.1024 0.043 Uiso calc R 1 . . H
C4B 0.4806(7) -0.3302(6) 0.1524(4) 0.0391(12) Uani d . 1 . . C
H4BA 0.4822 -0.4127 0.1532 0.047 Uiso calc R 1 . . H
C5B 0.6025(6) -0.2677(5) 0.1815(4) 0.0369(11) Uani d . 1 . . C
H5BA 0.6883 -0.3063 0.2024 0.044 Uiso calc R 1 . . H
C6B 0.5951(6) -0.1472(5) 0.1792(4) 0.0323(11) Uani d . 1 . . C
C7B 0.7193(6) -0.0704(5) 0.2124(4) 0.0377(12) Uani d . 1 . . C
H7BA 0.8005 -0.1051 0.1943 0.045 Uiso calc R 1 . . H
C8B 0.1588(7) 0.1260(7) 0.0706(5) 0.0489(15) Uani d . 1 . . C
H8BA 0.0721 0.1036 0.0293 0.073 Uiso calc R 1 . . H
H8BB 0.1873 0.2028 0.0542 0.073 Uiso calc R 1 . . H
H8BC 0.1452 0.1288 0.1312 0.073 Uiso calc R 1 . . H
C9B 0.2938(7) 0.0430(7) -0.0233(4) 0.0465(14) Uani d . 1 . . C
H9BA 0.2095 0.0225 -0.0677 0.070 Uiso calc R 1 . . H
H9BB 0.3667 -0.0132 -0.0259 0.070 Uiso calc R 1 . . H
H9BC 0.3237 0.1211 -0.0357 0.070 Uiso calc R 1 . . H
C10B 0.1171(7) -0.1370(7) 0.0203(5) 0.0523(17) Uani d . 1 . . C
H10D 0.0364 -0.0859 0.0036 0.078 Uiso calc R 1 . . H
H10E 0.0901 -0.2102 0.0438 0.078 Uiso calc R 1 . . H
H10F 0.1534 -0.1529 -0.0320 0.078 Uiso calc R 1 . . H
C11B 0.7505(7) -0.0655(6) 0.3156(4) 0.0451(14) Uani d . 1 . . C
H11D 0.8313 -0.0161 0.3381 0.068 Uiso calc R 1 . . H
H11E 0.7694 -0.1441 0.3398 0.068 Uiso calc R 1 . . H
H11F 0.6706 -0.0333 0.3340 0.068 Uiso calc R 1 . . H
C12B 0.7049(7) 0.0362(7) 0.0761(5) 0.0480(15) Uani d . 1 . . C
H12D 0.8006 0.0175 0.0755 0.072 Uiso calc R 1 . . H
H12E 0.6791 0.1104 0.0456 0.072 Uiso calc R 1 . . H
H12F 0.6436 -0.0252 0.0455 0.072 Uiso calc R 1 . . H
C13B 0.7874(7) 0.1340(7) 0.2166(5) 0.0507(16) Uani d . 1 . . C
H13D 0.8823 0.1091 0.2192 0.076 Uiso calc R 1 . . H
H13E 0.7756 0.1452 0.2771 0.076 Uiso calc R 1 . . H
H13F 0.7689 0.2072 0.1837 0.076 Uiso calc R 1 . . H
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'
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
_geom_angle_publ_flag
N2A Zn1A N1A 76.00(17) y
N2A Zn1A N3A 74.85(18) y
N1A Zn1A N3A 139.05(18) y
N2A Zn1A Br1A 104.93(12) y
N1A Zn1A Br1A 105.97(13) y
N3A Zn1A Br1A 108.90(16) y
N2A Zn1A Br2A 146.82(12) y
N1A Zn1A Br2A 95.11(11) y
N3A Zn1A Br2A 93.81(14) y
Br1A Zn1A Br2A 108.25(3) y
C9A N1A C8A 109.5(5) ?
C9A N1A C1A 111.1(4) ?
C8A N1A C1A 110.6(5) ?
C9A N1A Zn1A 108.0(4) ?
C8A N1A Zn1A 110.4(3) ?
C1A N1A Zn1A 107.2(3) ?
C6A N2A C2A 121.7(4) ?
C6A N2A Zn1A 119.6(3) ?
C2A N2A Zn1A 118.7(4) ?
C12A N3A C13A 108.5(7) ?
C12A N3A C7A 106.6(5) ?
C13A N3A C7A 112.2(6) ?
C12A N3A Zn1A 107.2(5) ?
C13A N3A Zn1A 113.4(5) ?
C7A N3A Zn1A 108.7(4) ?
N1A C1A C2A 108.8(4) ?
N1A C1A C10A 115.3(4) ?
C2A C1A C10A 112.8(5) ?
N1A C1A H1AA 106.4 ?
C2A C1A H1AA 106.4 ?
C10A C1A H1AA 106.4 ?
N2A C2A C3A 120.2(5) ?
N2A C2A C1A 115.2(4) ?
C3A C2A C1A 124.6(5) ?
C2A C3A C4A 118.8(5) ?
C2A C3A H3AA 120.6 ?
C4A C3A H3AA 120.6 ?
C5A C4A C3A 120.6(5) ?
C5A C4A H4AA 119.7 ?
C3A C4A H4AA 119.7 ?
C4A C5A C6A 117.7(6) ?
C4A C5A H5AA 121.1 ?
C6A C5A H5AA 121.1 ?
N2A C6A C5A 120.9(5) ?
N2A C6A C7A 115.8(4) ?
C5A C6A C7A 123.2(5) ?
N3A C7A C6A 108.0(5) ?
N3A C7A C11A 112.6(5) ?
C6A C7A C11A 107.9(6) ?
N3A C7A H7AA 109.4 ?
C6A C7A H7AA 109.4 ?
C11A C7A H7AA 109.4 ?
N1A C8A H8AA 109.5 ?
N1A C8A H8AB 109.5 ?
H8AA C8A H8AB 109.5 ?
N1A C8A H8AC 109.5 ?
H8AA C8A H8AC 109.5 ?
H8AB C8A H8AC 109.5 ?
N1A C9A H9AA 109.5 ?
N1A C9A H9AB 109.5 ?
H9AA C9A H9AB 109.5 ?
N1A C9A H9AC 109.5 ?
H9AA C9A H9AC 109.5 ?
H9AB C9A H9AC 109.5 ?
C1A C10A H10A 109.5 ?
C1A C10A H10B 109.5 ?
H10A C10A H10B 109.5 ?
C1A C10A H10C 109.5 ?
H10A C10A H10C 109.5 ?
H10B C10A H10C 109.5 ?
C7A C11A H11A 109.5 ?
C7A C11A H11B 109.5 ?
H11A C11A H11B 109.5 ?
C7A C11A H11C 109.5 ?
H11A C11A H11C 109.5 ?
H11B C11A H11C 109.5 ?
N3A C12A H12A 109.5 ?
N3A C12A H12B 109.5 ?
H12A C12A H12B 109.5 ?
N3A C12A H12C 109.5 ?
H12A C12A H12C 109.5 ?
H12B C12A H12C 109.5 ?
N3A C13A H13A 109.5 ?
N3A C13A H13B 109.5 ?
H13A C13A H13B 109.5 ?
N3A C13A H13C 109.5 ?
H13A C13A H13C 109.5 ?
H13B C13A H13C 109.5 ?
N2B Zn1B N1B 75.61(19) y
N2B Zn1B N3B 74.15(19) y
N1B Zn1B N3B 135.45(19) y
N2B Zn1B Br1B 100.44(13) y
N1B Zn1B Br1B 103.14(13) y
N3B Zn1B Br1B 113.89(14) y
N2B Zn1B Br2B 149.60(13) y
N1B Zn1B Br2B 96.46(14) y
N3B Zn1B Br2B 93.45(14) y
Br1B Zn1B Br2B 109.96(3) y
C8B N1B C9B 109.4(5) ?
C8B N1B C1B 111.8(5) ?
C9B N1B C1B 112.2(5) ?
C8B N1B Zn1B 110.6(4) ?
C9B N1B Zn1B 105.5(4) ?
C1B N1B Zn1B 107.1(3) ?
C6B N2B C2B 121.8(5) ?
C6B N2B Zn1B 119.5(4) ?
C2B N2B Zn1B 118.3(4) ?
C13B N3B C7B 113.5(5) ?
C13B N3B C12B 108.3(5) ?
C7B N3B C12B 107.4(5) ?
C13B N3B Zn1B 114.4(4) ?
C7B N3B Zn1B 108.4(4) ?
C12B N3B Zn1B 104.4(4) ?
N1B C1B C2B 110.3(4) ?
N1B C1B C10B 113.7(5) ?
C2B C1B C10B 112.6(5) ?
N1B C1B H1BA 106.6 ?
C2B C1B H1BA 106.6 ?
C10B C1B H1BA 106.6 ?
N2B C2B C3B 120.2(6) ?
N2B C2B C1B 115.8(5) ?
C3B C2B C1B 124.0(5) ?
C2B C3B C4B 119.1(5) ?
C2B C3B H3BA 120.4 ?
C4B C3B H3BA 120.4 ?
C3B C4B C5B 119.7(6) ?
C3B C4B H4BA 120.1 ?
C5B C4B H4BA 120.1 ?
C6B C5B C4B 118.1(6) ?
C6B C5B H5BA 120.9 ?
C4B C5B H5BA 120.9 ?
N2B C6B C5B 121.1(6) ?
N2B C6B C7B 116.1(5) ?
C5B C6B C7B 122.8(5) ?
N3B C7B C6B 109.4(5) ?
N3B C7B C11B 112.0(5) ?
C6B C7B C11B 108.7(5) ?
N3B C7B H7BA 108.9 ?
C6B C7B H7BA 108.9 ?
C11B C7B H7BA 108.9 ?
N1B C8B H8BA 109.5 ?
N1B C8B H8BB 109.5 ?
H8BA C8B H8BB 109.5 ?
N1B C8B H8BC 109.5 ?
H8BA C8B H8BC 109.5 ?
H8BB C8B H8BC 109.5 ?
N1B C9B H9BA 109.5 ?
N1B C9B H9BB 109.5 ?
H9BA C9B H9BB 109.5 ?
N1B C9B H9BC 109.5 ?
H9BA C9B H9BC 109.5 ?
H9BB C9B H9BC 109.5 ?
C1B C10B H10D 109.5 ?
C1B C10B H10E 109.5 ?
H10D C10B H10E 109.5 ?
C1B C10B H10F 109.5 ?
H10D C10B H10F 109.5 ?
H10E C10B H10F 109.5 ?
C7B C11B H11D 109.5 ?
C7B C11B H11E 109.5 ?
H11D C11B H11E 109.5 ?
C7B C11B H11F 109.5 ?
H11D C11B H11F 109.5 ?
H11E C11B H11F 109.5 ?
N3B C12B H12D 109.5 ?
N3B C12B H12E 109.5 ?
H12D C12B H12E 109.5 ?
N3B C12B H12F 109.5 ?
H12D C12B H12F 109.5 ?
H12E C12B H12F 109.5 ?
N3B C13B H13D 109.5 ?
N3B C13B H13E 109.5 ?
H13D C13B H13E 109.5 ?
N3B C13B H13F 109.5 ?
H13D C13B H13F 109.5 ?
H13E C13B H13F 109.5 ?
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
Zn1A N2A . 2.110(4) y
Zn1A N1A . 2.234(4) y
Zn1A N3A . 2.241(6) y
Zn1A Br1A . 2.4025(8) y
Zn1A Br2A . 2.4401(8) y
N1A C9A . 1.477(7) ?
N1A C8A . 1.479(8) ?
N1A C1A . 1.499(6) ?
N2A C6A . 1.334(7) ?
N2A C2A . 1.336(7) ?
N3A C12A . 1.475(10) ?
N3A C13A . 1.498(8) ?
N3A C7A . 1.504(8) ?
C1A C2A . 1.512(8) ?
C1A C10A . 1.526(7) ?
C1A H1AA . 1.0000 ?
C2A C3A . 1.381(7) ?
C3A C4A . 1.388(9) ?
C3A H3AA . 0.9500 ?
C4A C5A . 1.374(9) ?
C4A H4AA . 0.9500 ?
C5A C6A . 1.395(7) ?
C5A H5AA . 0.9500 ?
C6A C7A . 1.506(8) ?
C7A C11A . 1.546(10) ?
C7A H7AA . 1.0000 ?
C8A H8AA . 0.9800 ?
C8A H8AB . 0.9800 ?
C8A H8AC . 0.9800 ?
C9A H9AA . 0.9800 ?
C9A H9AB . 0.9800 ?
C9A H9AC . 0.9800 ?
C10A H10A . 0.9800 ?
C10A H10B . 0.9800 ?
C10A H10C . 0.9800 ?
C11A H11A . 0.9800 ?
C11A H11B . 0.9800 ?
C11A H11C . 0.9800 ?
C12A H12A . 0.9800 ?
C12A H12B . 0.9800 ?
C12A H12C . 0.9800 ?
C13A H13A . 0.9800 ?
C13A H13B . 0.9800 ?
C13A H13C . 0.9800 ?
Zn1B N2B . 2.101(5) y
Zn1B N1B . 2.241(5) y
Zn1B N3B . 2.269(5) y
Zn1B Br1B . 2.4109(8) y
Zn1B Br2B . 2.4504(9) y
N1B C8B . 1.462(8) ?
N1B C9B . 1.480(8) ?
N1B C1B . 1.486(8) ?
N2B C6B . 1.332(7) ?
N2B C2B . 1.334(7) ?
N3B C13B . 1.452(8) ?
N3B C7B . 1.472(8) ?
N3B C12B . 1.527(8) ?
C1B C2B . 1.514(8) ?
C1B C10B . 1.531(8) ?
C1B H1BA . 1.0000 ?
C2B C3B . 1.385(9) ?
C3B C4B . 1.387(9) ?
C3B H3BA . 0.9500 ?
C4B C5B . 1.392(9) ?
C4B H4BA . 0.9500 ?
C5B C6B . 1.388(8) ?
C5B H5BA . 0.9500 ?
C6B C7B . 1.508(8) ?
C7B C11B . 1.556(9) ?
C7B H7BA . 1.0000 ?
C8B H8BA . 0.9800 ?
C8B H8BB . 0.9800 ?
C8B H8BC . 0.9800 ?
C9B H9BA . 0.9800 ?
C9B H9BB . 0.9800 ?
C9B H9BC . 0.9800 ?
C10B H10D . 0.9800 ?
C10B H10E . 0.9800 ?
C10B H10F . 0.9800 ?
C11B H11D . 0.9800 ?
C11B H11E . 0.9800 ?
C11B H11F . 0.9800 ?
C12B H12D . 0.9800 ?
C12B H12E . 0.9800 ?
C12B H12F . 0.9800 ?
C13B H13D . 0.9800 ?
C13B H13E . 0.9800 ?
C13B H13F . 0.9800 ?
