#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:29:52 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/73/7127377.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_7127377
loop_
_publ_author_name
'Kiernicki, John J.'
'Norwine, Emily E.'
'Lovasz, Myles A.'
'Zeller, Matthias'
'Szymczak, Nathaniel K.'
_publ_section_title
;
 Mobility of Lewis acids within the secondary coordination sphere: toward
 a model for cooperative substrate binding.
;
_journal_issue                   86
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13105
_journal_page_last               13108
_journal_paper_doi               10.1039/d0cc05121g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C25 H42 B Br2 N5 Zn, 0.5(C6 H6)'
_chemical_formula_sum            'C28 H45 B Br2 N5 Zn'
_chemical_formula_weight         687.69
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-24 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.423(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.0353(8)
_cell_length_b                   24.2453(15)
_cell_length_c                   21.5350(12)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.2118
_cell_measurement_theta_min      2.5322
_cell_volume                     6278.3(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1030 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            43551
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.220
_diffrn_reflns_theta_min         2.726
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    3.353
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.3711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       prism
_exptl_crystal_F_000             2824
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.00043(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         11598
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0385P)²+4.8899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8441
_reflns_number_total             11598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05121g2.cif
_cod_data_source_block           EN2155_0m
_cod_depositor_comments
'Adding full bibliography for 7127369--7127381.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7127377
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.260
_shelx_estimated_absorpt_t_max   0.500
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.39973(2) 0.11636(2) 0.65770(2) 0.02840(6) Uani 1 1 d . . . . .
Br2 Br 0.23048(2) -0.01189(2) 0.70750(2) 0.04024(7) Uani 1 1 d . . . . .
Zn1 Zn 0.31995(2) 0.03152(2) 0.62626(2) 0.02318(6) Uani 1 1 d . . . . .
N1 N 0.40715(13) -0.02639(7) 0.57652(7) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.24076(12) 0.03979(6) 0.54099(7) 0.0211(3) Uani 1 1 d . . . . .
N3 N 0.16158(12) 0.07145(6) 0.51220(7) 0.0213(3) Uani 1 1 d . . . . .
N4 N -0.24254(14) 0.13355(8) 0.71077(7) 0.0288(4) Uani 1 1 d . . . . .
H4A H -0.179586 0.118093 0.727991 0.035 Uiso 1 1 calc R U . . .
H4B H -0.279671 0.149699 0.741908 0.035 Uiso 1 1 calc R U . . .
N5 N -0.31184(17) 0.09012(8) 0.68317(8) 0.0343(4) Uani 1 1 d D . . . .
H5A H -0.326(2) 0.0696(11) 0.7141(11) 0.050(8) Uiso 1 1 d D . . . .
H5B H -0.3763(17) 0.1068(11) 0.6746(13) 0.046(8) Uiso 1 1 d D . . . .
C1 C 0.5323(2) -0.05028(11) 0.66414(11) 0.0417(5) Uani 1 1 d . . . . .
H1A H 0.599243 -0.072573 0.672269 0.063 Uiso 1 1 calc R U . . .
H1B H 0.474855 -0.061381 0.692561 0.063 Uiso 1 1 calc R U . . .
H1C H 0.550191 -0.011215 0.670612 0.063 Uiso 1 1 calc R U . . .
C2 C 0.49032(16) -0.05895(8) 0.59839(9) 0.0257(4) Uani 1 1 d . . . . .
C3 C 0.53453(17) -0.09929(9) 0.56065(9) 0.0282(4) Uani 1 1 d . . . . .
H3 H 0.593043 -0.122305 0.576421 0.034 Uiso 1 1 calc R U . . .
C4 C 0.49334(17) -0.10587(9) 0.50024(9) 0.0287(4) Uani 1 1 d . . . . .
H4 H 0.523527 -0.133240 0.474264 0.034 Uiso 1 1 calc R U . . .
C5 C 0.40775(16) -0.07226(8) 0.47789(8) 0.0255(4) Uani 1 1 d . . . . .
H5 H 0.378105 -0.076127 0.436532 0.031 Uiso 1 1 calc R U . . .
C6 C 0.36651(14) -0.03295(7) 0.51720(8) 0.0196(3) Uani 1 1 d . . . . .
C7 C 0.27681(14) 0.00512(7) 0.49812(8) 0.0193(3) Uani 1 1 d . . . . .
C8 C 0.21968(15) 0.01384(8) 0.44113(8) 0.0220(3) Uani 1 1 d . . . . .
H8 H 0.229312 -0.005489 0.403367 0.026 Uiso 1 1 calc R U . . .
C9 C 0.14557(14) 0.05685(8) 0.45123(8) 0.0213(3) Uani 1 1 d . . . . .
C10 C 0.06477(16) 0.08399(8) 0.40494(9) 0.0266(4) Uani 1 1 d . . . . .
C11 C -0.05562(16) 0.07932(10) 0.42656(10) 0.0327(4) Uani 1 1 d . . . . .
H11A H -0.107446 0.092426 0.393460 0.049 Uiso 1 1 calc R U . . .
H11B H -0.063723 0.101854 0.463874 0.049 Uiso 1 1 calc R U . . .
H11C H -0.072086 0.040719 0.436051 0.049 Uiso 1 1 calc R U . . .
C12 C 0.0962(2) 0.14420(10) 0.39554(12) 0.0422(5) Uani 1 1 d . . . . .
H12A H 0.173218 0.146424 0.382693 0.063 Uiso 1 1 calc R U . . .
H12B H 0.089025 0.164395 0.434584 0.063 Uiso 1 1 calc R U . . .
H12C H 0.046556 0.160501 0.363289 0.063 Uiso 1 1 calc R U . . .
C13 C 0.07211(19) 0.05475(10) 0.34203(9) 0.0347(5) Uani 1 1 d . . . . .
H13A H 0.021524 0.072614 0.311363 0.052 Uiso 1 1 calc R U . . .
H13B H 0.051009 0.015946 0.346423 0.052 Uiso 1 1 calc R U . . .
H13C H 0.148466 0.057007 0.328132 0.052 Uiso 1 1 calc R U . . .
C14 C 0.10404(15) 0.11097(8) 0.55138(9) 0.0245(4) Uani 1 1 d . . . . .
H14A H 0.057894 0.136046 0.524747 0.029 Uiso 1 1 calc R U . . .
H14B H 0.159533 0.133542 0.575216 0.029 Uiso 1 1 calc R U . . .
C15 C 0.03061(18) 0.08090(9) 0.59607(10) 0.0337(5) Uani 1 1 d . . . . .
H15A H 0.077024 0.054826 0.621246 0.040 Uiso 1 1 calc R U . . .
H15B H -0.025460 0.059055 0.571757 0.040 Uiso 1 1 calc R U . . .
C16 C -0.0295(2) 0.11953(11) 0.63987(10) 0.0397(5) Uani 1 1 d . . . . .
H16A H -0.052940 0.097804 0.675974 0.048 Uiso 1 1 calc R U . . .
H16B H 0.024064 0.147712 0.655676 0.048 Uiso 1 1 calc R U . . .
C17 C -0.13172(16) 0.14912(9) 0.61116(9) 0.0281(4) Uani 1 1 d . . . . .
H17A H -0.179215 0.121645 0.588753 0.034 Uiso 1 1 calc R U . . .
H17B H -0.106651 0.176069 0.580174 0.034 Uiso 1 1 calc R U . . .
C18 C -0.31993(16) 0.20998(9) 0.63263(9) 0.0271(4) Uani 1 1 d . . . . .
H18 H -0.363988 0.181295 0.609055 0.033 Uiso 1 1 calc R U . . .
C19 C -0.2865(2) 0.25500(11) 0.58672(12) 0.0469(6) Uani 1 1 d . . . . .
H19A H -0.254757 0.236873 0.550289 0.056 Uiso 1 1 calc R U . . .
H19B H -0.354615 0.274678 0.571840 0.056 Uiso 1 1 calc R U . . .
C20 C -0.2029(3) 0.29759(13) 0.61220(18) 0.0665(9) Uani 1 1 d . . . . .
H20A H -0.169824 0.316580 0.576723 0.080 Uiso 1 1 calc R U . . .
H20B H -0.243428 0.325606 0.635866 0.080 Uiso 1 1 calc R U . . .
C21 C -0.1090(2) 0.27432(13) 0.65418(16) 0.0633(9) Uani 1 1 d . . . . .
H21A H -0.073986 0.305174 0.677907 0.076 Uiso 1 1 calc R U . . .
H21B H -0.051905 0.258541 0.627587 0.076 Uiso 1 1 calc R U . . .
C22 C -0.14309(19) 0.22981(12) 0.70052(12) 0.0439(6) Uani 1 1 d . . . . .
H22 H -0.073897 0.213712 0.720457 0.053 Uiso 1 1 calc R U . . .
C23 C -0.2152(2) 0.25303(13) 0.75254(13) 0.0555(8) Uani 1 1 d . . . . .
H23A H -0.222529 0.224236 0.784707 0.067 Uiso 1 1 calc R U . . .
H23B H -0.175631 0.284694 0.772313 0.067 Uiso 1 1 calc R U . . .
C24 C -0.3318(2) 0.27190(12) 0.73067(14) 0.0516(7) Uani 1 1 d . . . . .
H24A H -0.377582 0.276416 0.767436 0.062 Uiso 1 1 calc R U . . .
H24B H -0.325927 0.308451 0.710565 0.062 Uiso 1 1 calc R U . . .
C25 C -0.39132(18) 0.23228(9) 0.68505(10) 0.0336(4) Uani 1 1 d . . . . .
H25A H -0.456756 0.251457 0.665829 0.040 Uiso 1 1 calc R U . . .
H25B H -0.419170 0.200538 0.708777 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2789(5) 0.25559(13) 0.43987(16) 0.0905(16) Uani 1 1 d . . . . .
H26 H 0.298540 0.259187 0.397790 0.109 Uiso 1 1 calc R U . . .
C27 C 0.1737(5) 0.26823(13) 0.4562(2) 0.0892(15) Uani 1 1 d . . . . .
H27 H 0.120951 0.281281 0.425596 0.107 Uiso 1 1 calc R U . . .
C28 C 0.1434(4) 0.26228(12) 0.5163(2) 0.0802(11) Uani 1 1 d . . . . .
H28 H 0.069688 0.270395 0.527449 0.096 Uiso 1 1 calc R U . . .
B1 B -0.20717(18) 0.18160(10) 0.66116(9) 0.0262(4) Uani 1 1 d . . . . .
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'
B B 0.0013 0.0007 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N1 80.18(6) . . ?
N2 Zn1 Br2 120.25(4) . . ?
N1 Zn1 Br2 109.85(4) . . ?
N2 Zn1 Br1 109.96(4) . . ?
N1 Zn1 Br1 121.96(4) . . ?
Br2 Zn1 Br1 111.846(11) . . ?
C2 N1 C6 119.61(16) . . ?
C2 N1 Zn1 126.95(12) . . ?
C6 N1 Zn1 113.24(12) . . ?
C7 N2 N3 106.46(14) . . ?
C7 N2 Zn1 114.02(12) . . ?
N3 N2 Zn1 139.49(11) . . ?
N2 N3 C9 111.19(14) . . ?
N2 N3 C14 116.52(14) . . ?
C9 N3 C14 132.10(16) . . ?
N5 N4 B1 113.95(14) . . ?
N5 N4 H4A 108.8 . . ?
B1 N4 H4A 108.8 . . ?
N5 N4 H4B 108.8 . . ?
B1 N4 H4B 108.8 . . ?
H4A N4 H4B 107.7 . . ?
N4 N5 H5A 104(2) . . ?
N4 N5 H5B 103.7(19) . . ?
H5A N5 H5B 103(3) . . ?
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 . . ?
N1 C2 C3 120.36(17) . . ?
N1 C2 C1 117.72(18) . . ?
C3 C2 C1 121.92(19) . . ?
C4 C3 C2 120.01(18) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.45(18) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 118.35(17) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
N1 C6 C5 122.22(17) . . ?
N1 C6 C7 114.93(15) . . ?
C5 C6 C7 122.85(16) . . ?
N2 C7 C8 110.49(16) . . ?
N2 C7 C6 117.38(15) . . ?
C8 C7 C6 132.11(16) . . ?
C9 C8 C7 105.68(15) . . ?
C9 C8 H8 127.2 . . ?
C7 C8 H8 127.2 . . ?
N3 C9 C8 106.16(15) . . ?
N3 C9 C10 125.53(17) . . ?
C8 C9 C10 128.29(16) . . ?
C9 C10 C12 110.36(17) . . ?
C9 C10 C13 108.73(16) . . ?
C12 C10 C13 107.54(18) . . ?
C9 C10 C11 110.76(16) . . ?
C12 C10 C11 110.58(18) . . ?
C13 C10 C11 108.77(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 110.58(16) . . ?
N3 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 113.51(19) . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C15 115.47(19) . . ?
C17 C16 H16A 108.4 . . ?
C15 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C15 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 B1 114.69(16) . . ?
C16 C17 H17A 108.6 . . ?
B1 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
B1 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C19 C18 C25 112.96(18) . . ?
C19 C18 B1 107.93(17) . . ?
C25 C18 B1 110.77(16) . . ?
C19 C18 H18 108.4 . . ?
C25 C18 H18 108.4 . . ?
B1 C18 H18 108.4 . . ?
C20 C19 C18 115.8(2) . . ?
C20 C19 H19A 108.3 . . ?
C18 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
C18 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C21 C20 C19 115.0(2) . . ?
C21 C20 H20A 108.5 . . ?
C19 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C20 C21 C22 115.7(2) . . ?
C20 C21 H21A 108.4 . . ?
C22 C21 H21A 108.4 . . ?
C20 C21 H21B 108.4 . . ?
C22 C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 C23 112.7(2) . . ?
C21 C22 B1 107.5(2) . . ?
C23 C22 B1 111.79(18) . . ?
C21 C22 H22 108.2 . . ?
C23 C22 H22 108.2 . . ?
B1 C22 H22 108.2 . . ?
C24 C23 C22 114.8(2) . . ?
C24 C23 H23A 108.6 . . ?
C22 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.5 . . ?
C25 C24 C23 114.1(2) . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 C18 115.38(18) . . ?
C24 C25 H25A 108.4 . . ?
C18 C25 H25A 108.4 . . ?
C24 C25 H25B 108.4 . . ?
C18 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C27 C26 C28 120.4(4) . 7_556 ?
C27 C26 H26 119.8 . . ?
C28 C26 H26 119.8 7_556 . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C26 119.0(4) . 7_556 ?
C27 C28 H28 120.5 . . ?
C26 C28 H28 120.5 7_556 . ?
C18 B1 C22 105.34(18) . . ?
C18 B1 C17 115.70(16) . . ?
C22 B1 C17 115.19(17) . . ?
C18 B1 N4 108.12(15) . . ?
C22 B1 N4 107.52(16) . . ?
C17 B1 N4 104.58(16) . . ?
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
Br1 Zn1 2.3572(3) . ?
Br2 Zn1 2.3425(3) . ?
Zn1 N2 2.0427(15) . ?
Zn1 N1 2.0773(15) . ?
N1 C2 1.344(2) . ?
N1 C6 1.358(2) . ?
N2 C7 1.334(2) . ?
N2 N3 1.353(2) . ?
N3 C9 1.366(2) . ?
N3 C14 1.469(2) . ?
N4 N5 1.455(3) . ?
N4 B1 1.649(3) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N5 H5A 0.855(17) . ?
N5 H5B 0.887(17) . ?
C1 C2 1.498(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.392(3) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.466(2) . ?
C7 C8 1.397(2) . ?
C8 C9 1.395(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.513(3) . ?
C10 C12 1.524(3) . ?
C10 C13 1.535(3) . ?
C10 C11 1.545(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.520(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.532(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.532(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 B1 1.639(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.538(3) . ?
C18 C25 1.545(3) . ?
C18 B1 1.619(3) . ?
C18 H18 1.0000 . ?
C19 C20 1.527(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.525(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.537(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.552(3) . ?
C22 B1 1.620(3) . ?
C22 H22 1.0000 . ?
C23 C24 1.531(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.531(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.364(7) . ?
C26 C28 1.371(6) 7_556 ?
C26 H26 0.9500 . ?
C27 C28 1.365(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
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
_geom_hbond_publ_flag
N4 H4B Br1 0.91 2.77 3.4970(15) 137.5 2_556 yes
N5 H5A Br2 0.855(17) 2.81(2) 3.5248(19) 142(2) 2_556 yes
N5 H5B Br1 0.887(17) 2.715(19) 3.549(2) 157(2) 1_455 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 N3 C9 0.76(19) . . . . ?
Zn1 N2 N3 C9 178.71(14) . . . . ?
C7 N2 N3 C14 176.33(15) . . . . ?
Zn1 N2 N3 C14 -5.7(3) . . . . ?
C6 N1 C2 C3 -0.2(3) . . . . ?
Zn1 N1 C2 C3 174.41(14) . . . . ?
C6 N1 C2 C1 -179.87(19) . . . . ?
Zn1 N1 C2 C1 -5.3(3) . . . . ?
N1 C2 C3 C4 0.3(3) . . . . ?
C1 C2 C3 C4 -180.0(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C2 N1 C6 C5 0.0(3) . . . . ?
Zn1 N1 C6 C5 -175.30(14) . . . . ?
C2 N1 C6 C7 -179.39(16) . . . . ?
Zn1 N1 C6 C7 5.32(19) . . . . ?
C4 C5 C6 N1 0.0(3) . . . . ?
C4 C5 C6 C7 179.37(17) . . . . ?
N3 N2 C7 C8 -0.71(19) . . . . ?
Zn1 N2 C7 C8 -179.25(12) . . . . ?
N3 N2 C7 C6 178.10(14) . . . . ?
Zn1 N2 C7 C6 -0.45(19) . . . . ?
N1 C6 C7 N2 -3.3(2) . . . . ?
C5 C6 C7 N2 177.27(17) . . . . ?
N1 C6 C7 C8 175.15(18) . . . . ?
C5 C6 C7 C8 -4.2(3) . . . . ?
N2 C7 C8 C9 0.4(2) . . . . ?
C6 C7 C8 C9 -178.16(18) . . . . ?
N2 N3 C9 C8 -0.50(19) . . . . ?
C14 N3 C9 C8 -175.17(17) . . . . ?
N2 N3 C9 C10 -179.06(16) . . . . ?
C14 N3 C9 C10 6.3(3) . . . . ?
C7 C8 C9 N3 0.06(19) . . . . ?
C7 C8 C9 C10 178.55(17) . . . . ?
N3 C9 C10 C12 62.8(2) . . . . ?
C8 C9 C10 C12 -115.4(2) . . . . ?
N3 C9 C10 C13 -179.45(17) . . . . ?
C8 C9 C10 C13 2.3(3) . . . . ?
N3 C9 C10 C11 -60.0(2) . . . . ?
C8 C9 C10 C11 121.8(2) . . . . ?
N2 N3 C14 C15 -68.9(2) . . . . ?
C9 N3 C14 C15 105.6(2) . . . . ?
N3 C14 C15 C16 178.28(17) . . . . ?
C14 C15 C16 C17 77.9(3) . . . . ?
C15 C16 C17 B1 169.86(19) . . . . ?
C25 C18 C19 C20 69.5(3) . . . . ?
B1 C18 C19 C20 -53.3(3) . . . . ?
C18 C19 C20 C21 40.5(3) . . . . ?
C19 C20 C21 C22 -41.2(4) . . . . ?
C20 C21 C22 C23 -69.1(3) . . . . ?
C20 C21 C22 B1 54.6(3) . . . . ?
C21 C22 C23 C24 68.6(3) . . . . ?
B1 C22 C23 C24 -52.7(3) . . . . ?
C22 C23 C24 C25 43.5(3) . . . . ?
C23 C24 C25 C18 -44.8(3) . . . . ?
C19 C18 C25 C24 -66.8(3) . . . . ?
B1 C18 C25 C24 54.5(3) . . . . ?
C28 C26 C27 C28 -1.3(6) 7_556 . . . ?
C26 C27 C28 C26 1.3(6) . . . 7_556 ?
C19 C18 B1 C22 64.9(2) . . . . ?
C25 C18 B1 C22 -59.2(2) . . . . ?
C19 C18 B1 C17 -63.5(2) . . . . ?
C25 C18 B1 C17 172.33(18) . . . . ?
C19 C18 B1 N4 179.64(17) . . . . ?
C25 C18 B1 N4 55.5(2) . . . . ?
C21 C22 B1 C18 -65.5(2) . . . . ?
C23 C22 B1 C18 58.8(3) . . . . ?
C21 C22 B1 C17 63.3(3) . . . . ?
C23 C22 B1 C17 -172.4(2) . . . . ?
C21 C22 B1 N4 179.41(19) . . . . ?
C23 C22 B1 N4 -56.3(3) . . . . ?
C16 C17 B1 C18 -176.28(19) . . . . ?
C16 C17 B1 C22 60.3(3) . . . . ?
C16 C17 B1 N4 -57.5(2) . . . . ?
N5 N4 B1 C18 60.3(2) . . . . ?
N5 N4 B1 C22 173.57(17) . . . . ?
N5 N4 B1 C17 -63.5(2) . . . . ?
