#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/38/2213871.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_2213871
loop_
_publ_author_name
'Feng-Xian Gao'
'Wen Gu'
'Yong-Sheng Yang'
'Jing Qian'
'Shi-Ping Yan'
_publ_section_title
;
 Bis(tetra-n-butylammonium) tetrabromidozincate(II)
;
_journal_coeditor_code           LH2361
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1621
_journal_page_last               m1621
_journal_paper_doi               10.1107/S160053680702140X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[(C4 H9)4 N]2 [Zn Br4]'
_chemical_formula_moiety         '2C16 H36 N 2+ , Br4 Zn 2-'
_chemical_formula_sum            'C32 H72 Br4 N2 Zn'
_chemical_formula_weight         869.93
_chemical_name_systematic
;
Bis(tetra-n-butylammonium) tetrabromozincate(II)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 116.133(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.530(2)
_cell_length_b                   15.4906(18)
_cell_length_c                   18.657(2)
_cell_measurement_reflns_used    3229
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      1.38
_cell_volume                     4288.9(9)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'φ and ω'
_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  0.0790
_diffrn_reflns_av_sigmaI/netI    0.1181
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24548
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.319
_exptl_absorpt_correction_T_max  0.500
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.652
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         8766
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1806
_refine_ls_R_factor_gt           0.0496
_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)+(0.0697P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                3455
_reflns_number_total             8766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lh2361.cif
_cod_data_source_block           I
_cod_original_cell_volume        4289.0(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C32 H72 Br4 N2 Zn '
_cod_database_code               2213871
_cod_database_fobs_code          2213871
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_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 0.49076(5) 0.13616(5) 0.72626(5) 0.0547(2) Uani d . 1 . .
Br Br1 0.57269(6) 0.25277(5) 0.70430(5) 0.0833(3) Uani d . 1 . .
Br Br2 0.57414(5) 0.07205(6) 0.85543(5) 0.0858(3) Uani d . 1 . .
Br Br3 0.35194(6) 0.19646(5) 0.71636(6) 0.0862(3) Uani d . 1 . .
Br Br4 0.45436(5) 0.02280(5) 0.62795(5) 0.0744(3) Uani d . 1 . .
N N1 0.3318(3) 0.2229(3) 0.4325(3) 0.0540(14) Uani d . 1 . .
N N2 0.2736(4) 0.9413(3) 0.7667(4) 0.0663(17) Uani d . 1 B .
C C1 0.6498(6) 0.2236(6) 0.4602(6) 0.128(4) Uani d . 1 . .
H H1A 0.7102 0.2102 0.4985 0.192 Uiso calc R 1 . .
H H1B 0.6460 0.2837 0.4463 0.192 Uiso calc R 1 . .
H H1C 0.6341 0.1891 0.4132 0.192 Uiso calc R 1 . .
C C2 0.5864(5) 0.2049(6) 0.4955(5) 0.093(3) Uani d . 1 . .
H H2A 0.5910 0.1442 0.5094 0.111 Uiso calc R 1 . .
H H2B 0.6049 0.2379 0.5444 0.111 Uiso calc R 1 . .
C C3 0.4911(5) 0.2254(5) 0.4419(5) 0.080(2) Uani d . 1 . .
H H3A 0.4704 0.1892 0.3946 0.096 Uiso calc R 1 . .
H H3B 0.4863 0.2851 0.4250 0.096 Uiso calc R 1 . .
C C4 0.4325(4) 0.2106(4) 0.4837(4) 0.0573(18) Uani d . 1 . .
H H4A 0.4518 0.2498 0.5288 0.069 Uiso calc R 1 . .
H H4B 0.4426 0.1523 0.5047 0.069 Uiso calc R 1 . .
C C5 0.3112(5) 0.3131(5) 0.3960(4) 0.067(2) Uani d . 1 . .
H H5A 0.3422 0.3201 0.3627 0.081 Uiso calc R 1 . .
H H5B 0.2471 0.3166 0.3614 0.081 Uiso calc R 1 . .
C C6 0.3363(5) 0.3872(5) 0.4531(5) 0.094(3) Uani d . 1 . .
H H6A 0.3981 0.3808 0.4933 0.113 Uiso calc R 1 . .
H H6B 0.2975 0.3885 0.4797 0.113 Uiso calc R 1 . .
C C7 0.3262(7) 0.4708(6) 0.4068(6) 0.118(3) Uani d . 1 . .
H H7A 0.3636 0.4671 0.3789 0.142 Uiso calc R 1 . .
H H7B 0.2641 0.4757 0.3669 0.142 Uiso calc R 1 . .
C C8 0.3496(10) 0.5466(8) 0.4538(8) 0.210(7) Uani d . 1 . .
H H8A 0.3421 0.5958 0.4202 0.316 Uiso calc R 1 . .
H H8B 0.4113 0.5430 0.4931 0.316 Uiso calc R 1 . .
H H8C 0.3113 0.5525 0.4800 0.316 Uiso calc R 1 . .
C C9 0.0428(6) 0.2096(6) 0.4610(6) 0.126(4) Uani d . 1 . .
H H9A 0.0193 0.2193 0.4991 0.189 Uiso calc R 1 . .
H H9B 0.0286 0.1518 0.4405 0.189 Uiso calc R 1 . .
H H9C 0.0163 0.2500 0.4179 0.189 Uiso calc R 1 . .
C C10 0.1426(5) 0.2213(5) 0.5007(5) 0.085(2) Uani d . 1 . .
H H10A 0.1565 0.2793 0.5221 0.103 Uiso calc R 1 . .
H H10B 0.1688 0.1812 0.5450 0.103 Uiso calc R 1 . .
C C11 0.1841(4) 0.2070(5) 0.4452(4) 0.068(2) Uani d . 1 . .
H H11A 0.1623 0.2509 0.4039 0.081 Uiso calc R 1 . .
H H11B 0.1648 0.1513 0.4195 0.081 Uiso calc R 1 . .
C C12 0.2862(4) 0.2096(4) 0.4861(4) 0.0585(19) Uani d . 1 . .
H H12A 0.3049 0.2556 0.5253 0.070 Uiso calc R 1 . .
H H12B 0.3078 0.1557 0.5148 0.070 Uiso calc R 1 . .
C C13 0.2967(5) 0.1583(5) 0.3646(4) 0.071(2) Uani d . 1 . .
H H13A 0.2328 0.1691 0.3332 0.085 Uiso calc R 1 . .
H H13B 0.3258 0.1703 0.3305 0.085 Uiso calc R 1 . .
C C14 0.3083(5) 0.0645(5) 0.3845(4) 0.076(2) Uani d . 1 . .
H H14A 0.3719 0.0504 0.4115 0.092 Uiso calc R 1 . .
H H14B 0.2813 0.0505 0.4199 0.092 Uiso calc R 1 . .
C C15 0.2641(7) 0.0134(6) 0.3095(5) 0.120(4) Uani d . 1 . .
H H15A 0.2028 0.0340 0.2794 0.144 Uiso calc R 1 . .
H H15B 0.2960 0.0232 0.2773 0.144 Uiso calc R 1 . .
C C16 0.2618(7) -0.0797(7) 0.3230(6) 0.148(5) Uani d . 1 . .
H H16A 0.2315 -0.1087 0.2726 0.223 Uiso calc R 1 . .
H H16B 0.2301 -0.0901 0.3546 0.223 Uiso calc R 1 . .
H H16C 0.3222 -0.1012 0.3505 0.223 Uiso calc R 1 . .
C C17 0.5576(8) 0.7840(8) 0.8043(7) 0.176(6) Uani d . 1 . .
H H17A 0.5868 0.7288 0.8185 0.263 Uiso calc R 1 . .
H H17B 0.5938 0.8265 0.8424 0.263 Uiso calc R 1 . .
H H17C 0.5504 0.8000 0.7521 0.263 Uiso calc R 1 . .
C C18 0.4636(8) 0.7787(7) 0.8040(7) 0.141(4) Uani d . 1 . .
H H18A 0.4276 0.7353 0.7658 0.170 Uiso calc R 1 . .
H H18B 0.4712 0.7606 0.8564 0.170 Uiso calc R 1 . .
C C19 0.4140(6) 0.8633(5) 0.7832(5) 0.089(3) Uani d . 1 . .
H H19A 0.4505 0.9072 0.8206 0.107 Uiso calc R 1 . .
H H19B 0.4046 0.8807 0.7302 0.107 Uiso calc R 1 . .
C C20 0.3271(5) 0.8575(4) 0.7856(5) 0.078(2) Uani d . 1 . .
H H20A 0.3372 0.8384 0.8384 0.094 Uiso calc R 1 . .
H H20B 0.2911 0.8139 0.7477 0.094 Uiso calc R 1 . .
C C21 0.2545(5) 0.9748(4) 0.6845(5) 0.071(2) Uani d . 1 . .
H H21A 0.2243 1.0301 0.6770 0.085 Uiso calc R 1 . .
H H21B 0.3116 0.9850 0.6830 0.085 Uiso calc R 1 . .
C C22 0.1991(5) 0.9184(5) 0.6164(5) 0.086(2) Uani d . 1 . .
H H22A 0.1431 0.9040 0.6186 0.104 Uiso calc R 1 . .
H H22B 0.2312 0.8652 0.6190 0.104 Uiso calc R 1 . .
C C23 0.1789(7) 0.9655(6) 0.5384(6) 0.115(3) Uani d . 1 . .
H H23A 0.1562 1.0224 0.5416 0.138 Uiso calc R 1 . .
H H23B 0.2356 0.9737 0.5355 0.138 Uiso calc R 1 . .
C C24 0.1164(8) 0.9265(8) 0.4647(7) 0.166(5) Uani d . 1 . .
H H24A 0.1099 0.9628 0.4207 0.249 Uiso calc R 1 . .
H H24B 0.0589 0.9198 0.4652 0.249 Uiso calc R 1 . .
H H24C 0.1387 0.8710 0.4590 0.249 Uiso calc R 1 . .
C C25 0.3386(7) 1.1502(6) 0.9471(6) 0.127(4) Uani d . 1 . .
H H25A 0.3734 1.1972 0.9797 0.191 Uiso calc R 1 . .
H H25B 0.2897 1.1374 0.9599 0.191 Uiso calc R 1 . .
H H25C 0.3151 1.1660 0.8918 0.191 Uiso calc R 1 . .
C C26 0.3968(6) 1.0731(6) 0.9623(5) 0.096(3) Uani d . 1 . .
H H26A 0.4200 1.0575 1.0182 0.115 Uiso calc R 1 . .
H H26B 0.4478 1.0876 0.9520 0.115 Uiso calc R 1 . .
C C27 0.3496(6) 0.9970(5) 0.9126(5) 0.088(3) Uani d . 1 . .
H H27A 0.2946 0.9863 0.9177 0.106 Uiso calc R 1 . .
H H27B 0.3877 0.9464 0.9321 0.106 Uiso calc R 1 . .
C C28 0.3269(5) 1.0111(4) 0.8248(5) 0.067(2) Uani d . 1 . .
H H28A 0.2933 1.0646 0.8078 0.081 Uiso calc R 1 . .
H H28B 0.3829 1.0189 0.8208 0.081 Uiso calc R 1 . .
C C29 0.1874(5) 0.9230(5) 0.7726(5) 0.083(3) Uani d . 1 . .
H H29A 0.1562 0.8769 0.7356 0.099 Uiso calc R 1 A 1
H H29B 0.2027 0.9019 0.8260 0.099 Uiso calc R 1 A 1
C C30 0.1237(6) 0.9969(6) 0.7561(7) 0.114(3) Uani d PDU 0.500(16) B 1
H H30A 0.1183 1.0251 0.7077 0.137 Uiso calc PR 0.500(16) B 1
H H30B 0.1511 1.0382 0.7992 0.137 Uiso calc PR 0.500(16) B 1
C C31 0.0270(9) 0.9777(17) 0.7460(11) 0.127(8) Uani d PDU 0.500(16) B 1
H H31A -0.0148 1.0234 0.7172 0.152 Uiso calc PR 0.500(16) B 1
H H31B 0.0044 0.9231 0.7191 0.152 Uiso calc PR 0.500(16) B 1
C C32 0.0444(17) 0.9742(15) 0.8335(11) 0.136(9) Uani d PDU 0.500(16) B 1
H H32A -0.0102 0.9585 0.8366 0.205 Uiso calc PR 0.500(16) B 1
H H32B 0.0641 1.0298 0.8575 0.205 Uiso calc PR 0.500(16) B 1
H H32C 0.0902 0.9321 0.8613 0.205 Uiso calc PR 0.500(16) B 1
C C30' 0.1237(6) 0.9969(6) 0.7561(7) 0.114(3) Uani d PDU 0.500(16) B 2
H H30C 0.0942 1.0101 0.6994 0.137 Uiso calc PR 0.500(16) B 2
H H30D 0.1550 1.0481 0.7850 0.137 Uiso calc PR 0.500(16) B 2
C C32' -0.0040(13) 1.0404(12) 0.7878(14) 0.128(9) Uani d PDU 0.500(16) B 2
H H32D -0.0465 1.0203 0.8063 0.192 Uiso calc PR 0.500(16) B 2
H H32E -0.0358 1.0641 0.7352 0.192 Uiso calc PR 0.500(16) B 2
H H32F 0.0336 1.0841 0.8234 0.192 Uiso calc PR 0.500(16) B 2
C C31' 0.0545(15) 0.9649(13) 0.7856(18) 0.118(7) Uani d PDU 0.500(16) B 2
H H31C 0.0167 0.9204 0.7501 0.141 Uiso calc PR 0.500(16) B 2
H H31D 0.0861 0.9402 0.8386 0.141 Uiso calc PR 0.500(16) B 2
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'
Br Br -0.2901 2.4595 '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_publ_flag
Br1 Zn1 Br2 111.42(4) y
Br1 Zn1 Br3 106.59(4) y
Br2 Zn1 Br3 110.10(4) y
Br1 Zn1 Br4 112.84(4) y
Br2 Zn1 Br4 107.59(4) y
Br3 Zn1 Br4 108.26(4) y
C12 N1 C13 110.2(5) ?
C12 N1 C4 107.2(5) ?
C13 N1 C4 110.6(5) ?
C12 N1 C5 110.1(5) ?
C13 N1 C5 107.7(5) ?
C4 N1 C5 111.2(5) ?
C29 N2 C28 110.8(6) ?
C29 N2 C21 110.9(6) ?
C28 N2 C21 106.1(5) ?
C29 N2 C20 107.2(5) ?
C28 N2 C20 110.4(6) ?
C21 N2 C20 111.5(6) ?
C2 C1 H1A 109.5 ?
C2 C1 H1B 109.5 ?
H1A C1 H1B 109.5 ?
C2 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
C3 C2 C1 114.0(8) ?
C3 C2 H2A 108.8 ?
C1 C2 H2A 108.8 ?
C3 C2 H2B 108.8 ?
C1 C2 H2B 108.8 ?
H2A C2 H2B 107.7 ?
C2 C3 C4 110.7(7) ?
C2 C3 H3A 109.5 ?
C4 C3 H3A 109.5 ?
C2 C3 H3B 109.5 ?
C4 C3 H3B 109.5 ?
H3A C3 H3B 108.1 ?
C3 C4 N1 115.6(5) ?
C3 C4 H4A 108.4 ?
N1 C4 H4A 108.4 ?
C3 C4 H4B 108.4 ?
N1 C4 H4B 108.4 ?
H4A C4 H4B 107.4 ?
C6 C5 N1 116.6(6) ?
C6 C5 H5A 108.1 ?
N1 C5 H5A 108.1 ?
C6 C5 H5B 108.1 ?
N1 C5 H5B 108.1 ?
H5A C5 H5B 107.3 ?
C5 C6 C7 108.8(8) ?
C5 C6 H6A 109.9 ?
C7 C6 H6A 109.9 ?
C5 C6 H6B 109.9 ?
C7 C6 H6B 109.9 ?
H6A C6 H6B 108.3 ?
C8 C7 C6 115.0(10) ?
C8 C7 H7A 108.5 ?
C6 C7 H7A 108.5 ?
C8 C7 H7B 108.5 ?
C6 C7 H7B 108.5 ?
H7A C7 H7B 107.5 ?
C7 C8 H8A 109.5 ?
C7 C8 H8B 109.5 ?
H8A C8 H8B 109.5 ?
C7 C8 H8C 109.5 ?
H8A C8 H8C 109.5 ?
H8B C8 H8C 109.5 ?
C10 C9 H9A 109.5 ?
C10 C9 H9B 109.5 ?
H9A C9 H9B 109.5 ?
C10 C9 H9C 109.5 ?
H9A C9 H9C 109.5 ?
H9B C9 H9C 109.5 ?
C11 C10 C9 112.6(7) ?
C11 C10 H10A 109.1 ?
C9 C10 H10A 109.1 ?
C11 C10 H10B 109.1 ?
C9 C10 H10B 109.1 ?
H10A C10 H10B 107.8 ?
C10 C11 C12 113.5(6) ?
C10 C11 H11A 108.9 ?
C12 C11 H11A 108.9 ?
C10 C11 H11B 108.9 ?
C12 C11 H11B 108.9 ?
H11A C11 H11B 107.7 ?
N1 C12 C11 116.2(5) ?
N1 C12 H12A 108.2 ?
C11 C12 H12A 108.2 ?
N1 C12 H12B 108.2 ?
C11 C12 H12B 108.2 ?
H12A C12 H12B 107.4 ?
C14 C13 N1 118.4(6) ?
C14 C13 H13A 107.7 ?
N1 C13 H13A 107.7 ?
C14 C13 H13B 107.7 ?
N1 C13 H13B 107.7 ?
H13A C13 H13B 107.1 ?
C15 C14 C13 109.1(7) ?
C15 C14 H14A 109.9 ?
C13 C14 H14A 109.9 ?
C15 C14 H14B 109.9 ?
C13 C14 H14B 109.9 ?
H14A C14 H14B 108.3 ?
C16 C15 C14 113.6(8) ?
C16 C15 H15A 108.9 ?
C14 C15 H15A 108.9 ?
C16 C15 H15B 108.9 ?
C14 C15 H15B 108.9 ?
H15A C15 H15B 107.7 ?
C15 C16 H16A 109.5 ?
C15 C16 H16B 109.5 ?
H16A C16 H16B 109.5 ?
C15 C16 H16C 109.5 ?
H16A C16 H16C 109.5 ?
H16B C16 H16C 109.5 ?
C18 C17 H17A 109.5 ?
C18 C17 H17B 109.5 ?
H17A C17 H17B 109.5 ?
C18 C17 H17C 109.5 ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
C19 C18 C17 112.7(9) ?
C19 C18 H18A 109.1 ?
C17 C18 H18A 109.1 ?
C19 C18 H18B 109.1 ?
C17 C18 H18B 109.1 ?
H18A C18 H18B 107.8 ?
C20 C19 C18 111.7(8) ?
C20 C19 H19A 109.3 ?
C18 C19 H19A 109.3 ?
C20 C19 H19B 109.3 ?
C18 C19 H19B 109.3 ?
H19A C19 H19B 107.9 ?
C19 C20 N2 114.9(6) ?
C19 C20 H20A 108.6 ?
N2 C20 H20A 108.6 ?
C19 C20 H20B 108.6 ?
N2 C20 H20B 108.6 ?
H20A C20 H20B 107.5 ?
C22 C21 N2 116.2(6) ?
C22 C21 H21A 108.2 ?
N2 C21 H21A 108.2 ?
C22 C21 H21B 108.2 ?
N2 C21 H21B 108.2 ?
H21A C21 H21B 107.4 ?
C21 C22 C23 109.2(7) ?
C21 C22 H22A 109.8 ?
C23 C22 H22A 109.8 ?
C21 C22 H22B 109.8 ?
C23 C22 H22B 109.8 ?
H22A C22 H22B 108.3 ?
C24 C23 C22 118.2(9) ?
C24 C23 H23A 107.8 ?
C22 C23 H23A 107.8 ?
C24 C23 H23B 107.8 ?
C22 C23 H23B 107.8 ?
H23A C23 H23B 107.1 ?
C23 C24 H24A 109.5 ?
C23 C24 H24B 109.5 ?
H24A C24 H24B 109.5 ?
C23 C24 H24C 109.5 ?
H24A C24 H24C 109.5 ?
H24B C24 H24C 109.5 ?
C26 C25 H25A 109.5 ?
C26 C25 H25B 109.5 ?
H25A C25 H25B 109.5 ?
C26 C25 H25C 109.5 ?
H25A C25 H25C 109.5 ?
H25B C25 H25C 109.5 ?
C25 C26 C27 113.7(8) ?
C25 C26 H26A 108.8 ?
C27 C26 H26A 108.8 ?
C25 C26 H26B 108.8 ?
C27 C26 H26B 108.8 ?
H26A C26 H26B 107.7 ?
C26 C27 C28 111.6(7) ?
C26 C27 H27A 109.3 ?
C28 C27 H27A 109.3 ?
C26 C27 H27B 109.3 ?
C28 C27 H27B 109.3 ?
H27A C27 H27B 108.0 ?
N2 C28 C27 117.3(6) ?
N2 C28 H28A 108.0 ?
C27 C28 H28A 108.0 ?
N2 C28 H28B 108.0 ?
C27 C28 H28B 108.0 ?
H28A C28 H28B 107.2 ?
C30 C29 N2 116.4(6) ?
C30 C29 H29A 108.2 ?
N2 C29 H29A 108.2 ?
C30 C29 H29B 108.2 ?
N2 C29 H29B 108.2 ?
H29A C29 H29B 107.3 ?
C29 C30 C31 118.2(12) ?
C29 C30 H30A 107.8 ?
C31 C30 H30A 107.8 ?
C29 C30 H30B 107.8 ?
C31 C30 H30B 107.8 ?
H30A C30 H30B 107.1 ?
C32 C31 C30 100.3(14) ?
C32 C31 H31A 111.7 ?
C30 C31 H31A 111.7 ?
C32 C31 H31B 111.7 ?
C30 C31 H31B 111.7 ?
H31A C31 H31B 109.5 ?
C31 C32 H32A 109.5 ?
C31 C32 H32B 109.5 ?
H32A C32 H32B 109.5 ?
C31 C32 H32C 109.5 ?
H32A C32 H32C 109.5 ?
H32B C32 H32C 109.5 ?
C31' C32' H32D 109.5 ?
C31' C32' H32E 109.5 ?
H32D C32' H32E 109.5 ?
C31' C32' H32F 109.5 ?
H32D C32' H32F 109.5 ?
H32E C32' H32F 109.5 ?
C32' C31' H31C 109.7 ?
C32' C31' H31D 109.7 ?
H31C C31' H31D 108.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 Br1 2.3986(11) y
Zn1 Br2 2.4014(11) y
Zn1 Br3 2.4082(11) y
Zn1 Br4 2.4162(11) y
N1 C12 1.507(8) ?
N1 C13 1.516(8) ?
N1 C4 1.524(7) ?
N1 C5 1.526(8) ?
N2 C29 1.502(8) ?
N2 C28 1.509(8) ?
N2 C21 1.515(9) ?
N2 C20 1.522(8) ?
C1 C2 1.490(11) ?
C1 H1A 0.9600 ?
C1 H1B 0.9600 ?
C1 H1C 0.9600 ?
C2 C3 1.483(9) ?
C2 H2A 0.9700 ?
C2 H2B 0.9700 ?
C3 C4 1.503(9) ?
C3 H3A 0.9700 ?
C3 H3B 0.9700 ?
C4 H4A 0.9700 ?
C4 H4B 0.9700 ?
C5 C6 1.495(10) ?
C5 H5A 0.9700 ?
C5 H5B 0.9700 ?
C6 C7 1.523(11) ?
C6 H6A 0.9700 ?
C6 H6B 0.9700 ?
C7 C8 1.414(13) ?
C7 H7A 0.9700 ?
C7 H7B 0.9700 ?
C8 H8A 0.9600 ?
C8 H8B 0.9600 ?
C8 H8C 0.9600 ?
C9 C10 1.492(10) ?
C9 H9A 0.9600 ?
C9 H9B 0.9600 ?
C9 H9C 0.9600 ?
C10 C11 1.489(9) ?
C10 H10A 0.9700 ?
C10 H10B 0.9700 ?
C11 C12 1.515(8) ?
C11 H11A 0.9700 ?
C11 H11B 0.9700 ?
C12 H12A 0.9700 ?
C12 H12B 0.9700 ?
C13 C14 1.492(9) ?
C13 H13A 0.9700 ?
C13 H13B 0.9700 ?
C14 C15 1.490(10) ?
C14 H14A 0.9700 ?
C14 H14B 0.9700 ?
C15 C16 1.467(11) ?
C15 H15A 0.9700 ?
C15 H15B 0.9700 ?
C16 H16A 0.9600 ?
C16 H16B 0.9600 ?
C16 H16C 0.9600 ?
C17 C18 1.555(13) ?
C17 H17A 0.9600 ?
C17 H17B 0.9600 ?
C17 H17C 0.9600 ?
C18 C19 1.503(11) ?
C18 H18A 0.9700 ?
C18 H18B 0.9700 ?
C19 C20 1.459(10) ?
C19 H19A 0.9700 ?
C19 H19B 0.9700 ?
C20 H20A 0.9700 ?
C20 H20B 0.9700 ?
C21 C22 1.481(9) ?
C21 H21A 0.9700 ?
C21 H21B 0.9700 ?
C22 C23 1.526(11) ?
C22 H22A 0.9700 ?
C22 H22B 0.9700 ?
C23 C24 1.440(12) ?
C23 H23A 0.9700 ?
C23 H23B 0.9700 ?
C24 H24A 0.9600 ?
C24 H24B 0.9600 ?
C24 H24C 0.9600 ?
C25 C26 1.480(11) ?
C25 H25A 0.9600 ?
C25 H25B 0.9600 ?
C25 H25C 0.9600 ?
C26 C27 1.489(10) ?
C26 H26A 0.9700 ?
C26 H26B 0.9700 ?
C27 C28 1.527(10) ?
C27 H27A 0.9700 ?
C27 H27B 0.9700 ?
C28 H28A 0.9700 ?
C28 H28B 0.9700 ?
C29 C30 1.493(10) ?
C29 H29A 0.9700 ?
C29 H29B 0.9700 ?
C30 C31 1.555(9) ?
C30 H30A 0.9700 ?
C30 H30B 0.9700 ?
C31 C32 1.528(10) ?
C31 H31A 0.9700 ?
C31 H31B 0.9700 ?
C32 H32A 0.9600 ?
C32 H32B 0.9600 ?
C32 H32C 0.9600 ?
C32' C31' 1.529(10) ?
C32' H32D 0.9600 ?
C32' H32E 0.9600 ?
C32' H32F 0.9600 ?
C31' H31C 0.9700 ?
C31' H31D 0.9700 ?
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
C1 C2 C3 C4 -176.0(7)
C2 C3 C4 N1 -175.5(6)
C12 N1 C4 C3 -177.3(6)
C13 N1 C4 C3 62.6(7)
C5 N1 C4 C3 -56.9(8)
C12 N1 C5 C6 57.0(7)
C13 N1 C5 C6 177.1(6)
C4 N1 C5 C6 -61.6(8)
N1 C5 C6 C7 170.2(7)
C5 C6 C7 C8 -178.8(10)
C9 C10 C11 C12 -174.1(7)
C13 N1 C12 C11 -51.8(7)
C4 N1 C12 C11 -172.1(6)
C5 N1 C12 C11 66.8(7)
C10 C11 C12 N1 -162.0(6)
C12 N1 C13 C14 -59.8(8)
C4 N1 C13 C14 58.6(8)
C5 N1 C13 C14 -179.8(6)
N1 C13 C14 C15 176.5(7)
C13 C14 C15 C16 -172.9(8)
C17 C18 C19 C20 -178.4(8)
C18 C19 C20 N2 178.9(7)
C29 N2 C20 C19 -179.6(7)
C28 N2 C20 C19 -58.8(9)
C21 N2 C20 C19 58.9(9)
C29 N2 C21 C22 -57.2(8)
C28 N2 C21 C22 -177.6(6)
C20 N2 C21 C22 62.2(8)
N2 C21 C22 C23 174.6(7)
C21 C22 C23 C24 -172.3(9)
C25 C26 C27 C28 69.3(10)
C29 N2 C28 C27 55.2(8)
C21 N2 C28 C27 175.6(7)
C20 N2 C28 C27 -63.4(8)
C26 C27 C28 N2 -176.2(6)
C28 N2 C29 C30 59.6(9)
C21 N2 C29 C30 -57.9(9)
C20 N2 C29 C30 -179.9(8)
N2 C29 C30 C31 169.0(10)
C29 C30 C31 C32 82(2)
