#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:29:52 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/73/7127375.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_7127375
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         'C23 H38 B Br2 N5 Zn, C6 H6'
_chemical_formula_sum            'C29 H44 B Br2 N5 Zn'
_chemical_formula_weight         698.69
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                105.494(2)
_cell_angle_beta                 99.734(2)
_cell_angle_gamma                101.500(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6610(5)
_cell_length_b                   11.8149(6)
_cell_length_c                   13.2704(6)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.3849
_cell_measurement_theta_min      2.3551
_cell_volume                     1534.07(13)
_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 Rev946 (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 0.998
_diffrn_measured_fraction_theta_max 0.988
_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  0.0453
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46054
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.213
_diffrn_reflns_theta_min         2.808
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    3.432
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6339
_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    1.513
_exptl_crystal_description       wedge
_exptl_crystal_F_000             716
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         11627
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0377
_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)+(0.0329P)²+0.3324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7716
_reflns_number_total             11627
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05121g2.cif
_cod_data_source_block           ML73_2_0m
_cod_depositor_comments
'Adding full bibliography for 7127369--7127381.cif.'
_cod_database_code               7127375
_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   0.533
_shelx_estimated_absorpt_t_max   0.684
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.12672(2) 0.81536(2) 0.24467(2) 0.02833(6) Uani 1 1 d . . . . .
Br2 Br 0.38340(2) 0.91945(2) 0.08624(2) 0.02324(5) Uani 1 1 d . . . . .
Zn1 Zn 0.21041(2) 0.76236(2) 0.08959(2) 0.01775(5) Uani 1 1 d . . . . .
N1 N 0.09407(14) 0.68518(13) -0.06695(12) 0.0162(3) Uani 1 1 d . . . . .
N2 N 0.22938(15) 0.58766(13) 0.05836(12) 0.0158(3) Uani 1 1 d . . . . .
N3 N 0.29600(15) 0.52217(13) 0.10629(12) 0.0156(3) Uani 1 1 d . . . . .
N4 N 0.46910(16) 0.85381(14) 0.40668(13) 0.0186(3) Uani 1 1 d D . . . .
H4A H 0.3810(15) 0.8209(18) 0.3857(17) 0.022 Uiso 1 1 d D U . . .
H4B H 0.481(2) 0.8821(19) 0.4777(12) 0.022 Uiso 1 1 d D U . . .
N5 N 0.49327(18) 0.96212(15) 0.37124(13) 0.0233(4) Uani 1 1 d D . . . .
H5A H 0.4271(18) 0.946(2) 0.3164(15) 0.028 Uiso 1 1 d D U . . .
H5B H 0.5648(18) 0.966(2) 0.3478(18) 0.028 Uiso 1 1 d D U . . .
C1 C 0.0383(2) 0.87273(17) -0.07298(17) 0.0263(4) Uani 1 1 d . . . . .
H1A H 0.129917 0.921652 -0.050209 0.039 Uiso 1 1 calc R U . . .
H1B H 0.000775 0.877954 -0.009912 0.039 Uiso 1 1 calc R U . . .
H1C H -0.012808 0.903499 -0.123264 0.039 Uiso 1 1 calc R U . . .
C2 C 0.03400(18) 0.74304(17) -0.12730(15) 0.0193(4) Uani 1 1 d . . . . .
C3 C -0.02747(19) 0.68380(18) -0.23544(16) 0.0229(4) Uani 1 1 d . . . . .
H3 H -0.069054 0.725559 -0.277513 0.027 Uiso 1 1 calc R U . . .
C4 C -0.02772(19) 0.56420(18) -0.28120(16) 0.0240(4) Uani 1 1 d . . . . .
H4 H -0.070037 0.523060 -0.354742 0.029 Uiso 1 1 calc R U . . .
C5 C 0.03425(18) 0.50433(17) -0.21914(15) 0.0204(4) Uani 1 1 d . . . . .
H5 H 0.034776 0.421905 -0.249104 0.025 Uiso 1 1 calc R U . . .
C6 C 0.09498(17) 0.56761(16) -0.11292(14) 0.0161(3) Uani 1 1 d . . . . .
C7 C 0.16950(17) 0.51577(16) -0.04129(14) 0.0156(3) Uani 1 1 d . . . . .
C8 C 0.19793(18) 0.40289(16) -0.05846(14) 0.0166(3) Uani 1 1 d . . . . .
H8 H 0.166884 0.335452 -0.122362 0.020 Uiso 1 1 calc R U . . .
C9 C 0.28034(17) 0.40887(15) 0.03620(14) 0.0149(3) Uani 1 1 d . . . . .
C10 C 0.35229(17) 0.31473(16) 0.05679(14) 0.0163(3) Uani 1 1 d . . . . .
C11 C 0.50153(19) 0.36670(18) 0.07392(16) 0.0230(4) Uani 1 1 d . . . . .
H11A H 0.518839 0.391718 0.011817 0.034 Uiso 1 1 calc R U . . .
H11B H 0.547355 0.304284 0.081692 0.034 Uiso 1 1 calc R U . . .
H11C H 0.533326 0.437163 0.139142 0.034 Uiso 1 1 calc R U . . .
C12 C 0.30623(19) 0.20240(16) -0.04413(15) 0.0215(4) Uani 1 1 d . . . . .
H12A H 0.329898 0.225067 -0.105607 0.032 Uiso 1 1 calc R U . . .
H12B H 0.210454 0.171057 -0.059127 0.032 Uiso 1 1 calc R U . . .
H12C H 0.348968 0.139488 -0.031976 0.032 Uiso 1 1 calc R U . . .
C13 C 0.3235(2) 0.27184(18) 0.15206(16) 0.0243(4) Uani 1 1 d . . . . .
H13A H 0.228080 0.245360 0.143240 0.036 Uiso 1 1 calc R U . . .
H13B H 0.361764 0.338967 0.219243 0.036 Uiso 1 1 calc R U . . .
H13C H 0.362420 0.203840 0.154470 0.036 Uiso 1 1 calc R U . . .
C14 C 0.36346(18) 0.58096(16) 0.22099(14) 0.0172(4) Uani 1 1 d . . . . .
H14A H 0.386584 0.518002 0.251629 0.021 Uiso 1 1 calc R U . . .
H14B H 0.301205 0.615477 0.259561 0.021 Uiso 1 1 calc R U . . .
C15 C 0.48767(17) 0.68125(15) 0.24201(14) 0.0163(3) Uani 1 1 d . . . . .
H15A H 0.466474 0.740741 0.205971 0.020 Uiso 1 1 calc R U . . .
H15B H 0.553381 0.645493 0.209338 0.020 Uiso 1 1 calc R U . . .
C16 C 0.54556(19) 0.66902(16) 0.44914(14) 0.0181(4) Uani 1 1 d . . . . .
H16 H 0.451248 0.625310 0.437681 0.022 Uiso 1 1 calc R U . . .
C17 C 0.62334(19) 0.57355(17) 0.41616(16) 0.0226(4) Uani 1 1 d . . . . .
H17A H 0.620718 0.523352 0.465118 0.027 Uiso 1 1 calc R U . . .
H17B H 0.578442 0.519140 0.342554 0.027 Uiso 1 1 calc R U . . .
C18 C 0.7679(2) 0.62641(19) 0.41816(17) 0.0267(4) Uani 1 1 d . . . . .
H18A H 0.819472 0.657957 0.493785 0.032 Uiso 1 1 calc R U . . .
H18B H 0.802915 0.560215 0.379577 0.032 Uiso 1 1 calc R U . . .
C19 C 0.78834(19) 0.72876(18) 0.36716(16) 0.0233(4) Uani 1 1 d . . . . .
H19A H 0.765331 0.691657 0.287985 0.028 Uiso 1 1 calc R U . . .
H19B H 0.883082 0.771763 0.388937 0.028 Uiso 1 1 calc R U . . .
C20 C 0.70855(18) 0.82373(16) 0.39603(15) 0.0185(4) Uani 1 1 d . . . . .
H20 H 0.718583 0.876971 0.349093 0.022 Uiso 1 1 calc R U . . .
C21 C 0.75546(19) 0.90523(17) 0.51462(15) 0.0225(4) Uani 1 1 d . . . . .
H21A H 0.850951 0.943411 0.529543 0.027 Uiso 1 1 calc R U . . .
H21B H 0.709835 0.971240 0.524506 0.027 Uiso 1 1 calc R U . . .
C22 C 0.7316(2) 0.83898(19) 0.59761(16) 0.0274(4) Uani 1 1 d . . . . .
H22A H 0.740326 0.900465 0.667477 0.033 Uiso 1 1 calc R U . . .
H22B H 0.801496 0.796198 0.607410 0.033 Uiso 1 1 calc R U . . .
C23 C 0.5968(2) 0.74620(18) 0.56830(15) 0.0249(4) Uani 1 1 d . . . . .
H23A H 0.602497 0.690558 0.612000 0.030 Uiso 1 1 calc R U . . .
H23B H 0.530979 0.790713 0.589201 0.030 Uiso 1 1 calc R U . . .
C24 C 0.2295(2) 0.6966(2) 0.5797(2) 0.0410(6) Uani 1 1 d . . . . .
H24 H 0.238285 0.624103 0.532263 0.049 Uiso 1 1 calc R U . . .
C25 C 0.2989(2) 0.7373(3) 0.6849(2) 0.0446(6) Uani 1 1 d . . . . .
H25 H 0.355012 0.692626 0.710189 0.054 Uiso 1 1 calc R U . . .
C26 C 0.2876(3) 0.8425(3) 0.7539(2) 0.0454(7) Uani 1 1 d . . . . .
H26 H 0.336068 0.870889 0.826783 0.054 Uiso 1 1 calc R U . . .
C27 C 0.2052(3) 0.9070(2) 0.7166(2) 0.0469(7) Uani 1 1 d . . . . .
H27 H 0.197516 0.980083 0.763964 0.056 Uiso 1 1 calc R U . . .
C28 C 0.1338(3) 0.8655(2) 0.6106(2) 0.0405(6) Uani 1 1 d . . . . .
H28 H 0.076338 0.908989 0.585234 0.049 Uiso 1 1 calc R U . . .
C29 C 0.1473(2) 0.7601(2) 0.54241(19) 0.0378(5) Uani 1 1 d . . . . .
H29 H 0.099553 0.731356 0.469355 0.045 Uiso 1 1 calc R U . . .
B1 B 0.5535(2) 0.75312(18) 0.37005(16) 0.0155(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'
Br Br -0.2901 2.4595 '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'
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 79.82(6) . . ?
N2 Zn1 Br2 120.35(4) . . ?
N1 Zn1 Br2 106.98(4) . . ?
N2 Zn1 Br1 109.87(4) . . ?
N1 Zn1 Br1 124.35(4) . . ?
Br2 Zn1 Br1 112.563(11) . . ?
C2 N1 C6 119.26(15) . . ?
C2 N1 Zn1 126.71(12) . . ?
C6 N1 Zn1 113.56(11) . . ?
C7 N2 N3 106.63(14) . . ?
C7 N2 Zn1 114.20(11) . . ?
N3 N2 Zn1 138.83(11) . . ?
N2 N3 C9 110.63(14) . . ?
N2 N3 C14 116.41(14) . . ?
C9 N3 C14 132.88(15) . . ?
N5 N4 B1 117.54(14) . . ?
N5 N4 H4A 106.0(13) . . ?
B1 N4 H4A 112.6(13) . . ?
N5 N4 H4B 105.3(14) . . ?
B1 N4 H4B 112.5(14) . . ?
H4A N4 H4B 101.5(19) . . ?
N4 N5 H5A 103.7(15) . . ?
N4 N5 H5B 107.8(15) . . ?
H5A N5 H5B 108(2) . . ?
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 120.73(17) . . ?
N1 C2 C1 116.86(17) . . ?
C3 C2 C1 122.40(17) . . ?
C4 C3 C2 119.75(17) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.63(18) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 118.27(17) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
N1 C6 C5 122.35(16) . . ?
N1 C6 C7 114.59(15) . . ?
C5 C6 C7 123.03(16) . . ?
N2 C7 C8 110.23(15) . . ?
N2 C7 C6 117.62(15) . . ?
C8 C7 C6 132.05(16) . . ?
C9 C8 C7 106.17(15) . . ?
C9 C8 H8 126.9 . . ?
C7 C8 H8 126.9 . . ?
N3 C9 C8 106.33(15) . . ?
N3 C9 C10 125.80(15) . . ?
C8 C9 C10 127.59(16) . . ?
C9 C10 C13 113.78(15) . . ?
C9 C10 C12 107.93(14) . . ?
C13 C10 C12 107.20(15) . . ?
C9 C10 C11 109.31(14) . . ?
C13 C10 C11 110.22(15) . . ?
C12 C10 C11 108.21(15) . . ?
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 114.71(15) . . ?
N3 C14 H14A 108.6 . . ?
C15 C14 H14A 108.6 . . ?
N3 C14 H14B 108.6 . . ?
C15 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 B1 113.77(15) . . ?
C14 C15 H15A 108.8 . . ?
B1 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
B1 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C23 C16 C17 112.11(15) . . ?
C23 C16 B1 111.56(15) . . ?
C17 C16 B1 108.16(15) . . ?
C23 C16 H16 108.3 . . ?
C17 C16 H16 108.3 . . ?
B1 C16 H16 108.3 . . ?
C18 C17 C16 114.85(16) . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.5 . . ?
C19 C18 C17 113.90(16) . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 C20 115.93(16) . . ?
C18 C19 H19A 108.3 . . ?
C20 C19 H19A 108.3 . . ?
C18 C19 H19B 108.3 . . ?
C20 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C21 C20 C19 113.00(15) . . ?
C21 C20 B1 110.08(15) . . ?
C19 C20 B1 108.83(15) . . ?
C21 C20 H20 108.3 . . ?
C19 C20 H20 108.3 . . ?
B1 C20 H20 108.3 . . ?
C22 C21 C20 114.87(16) . . ?
C22 C21 H21A 108.5 . . ?
C20 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C20 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 C23 115.15(16) . . ?
C21 C22 H22A 108.5 . . ?
C23 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C16 C23 C22 116.03(17) . . ?
C16 C23 H23A 108.3 . . ?
C22 C23 H23A 108.3 . . ?
C16 C23 H23B 108.3 . . ?
C22 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C25 C24 C29 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C29 C24 H24 119.8 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 119.5(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 119.2(2) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C24 C29 C28 120.3(2) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C16 B1 C20 105.22(14) . . ?
C16 B1 C15 115.44(15) . . ?
C20 B1 C15 113.96(15) . . ?
C16 B1 N4 107.15(14) . . ?
C20 B1 N4 108.90(14) . . ?
C15 B1 N4 105.90(14) . . ?
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 2.3619(3) . ?
Br2 Zn1 2.3569(3) . ?
Zn1 N2 2.0519(14) . ?
Zn1 N1 2.0860(15) . ?
N1 C2 1.346(2) . ?
N1 C6 1.362(2) . ?
N2 C7 1.333(2) . ?
N2 N3 1.355(2) . ?
N3 C9 1.370(2) . ?
N3 C14 1.477(2) . ?
N4 N5 1.468(2) . ?
N4 B1 1.651(3) . ?
N4 H4A 0.905(15) . ?
N4 H4B 0.890(15) . ?
N5 H5A 0.873(15) . ?
N5 H5B 0.868(15) . ?
C1 C2 1.497(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.393(3) . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.469(2) . ?
C7 C8 1.395(2) . ?
C8 C9 1.382(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.527(2) . ?
C10 C13 1.536(3) . ?
C10 C12 1.538(2) . ?
C10 C11 1.541(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 1.519(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 B1 1.640(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C23 1.539(3) . ?
C16 C17 1.544(3) . ?
C16 B1 1.628(3) . ?
C16 H16 1.0000 . ?
C17 C18 1.536(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.533(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.546(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.545(3) . ?
C20 B1 1.629(3) . ?
C20 H20 1.0000 . ?
C21 C22 1.538(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.541(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.370(4) . ?
C24 C29 1.375(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
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 1.1(2) . . . . ?
Zn1 N2 N3 C9 -171.47(14) . . . . ?
C7 N2 N3 C14 -175.97(15) . . . . ?
Zn1 N2 N3 C14 11.5(3) . . . . ?
C6 N1 C2 C3 0.4(3) . . . . ?
Zn1 N1 C2 C3 171.98(14) . . . . ?
C6 N1 C2 C1 -178.89(16) . . . . ?
Zn1 N1 C2 C1 -7.3(2) . . . . ?
N1 C2 C3 C4 0.5(3) . . . . ?
C1 C2 C3 C4 179.70(19) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C2 N1 C6 C5 -1.2(3) . . . . ?
Zn1 N1 C6 C5 -173.88(15) . . . . ?
C2 N1 C6 C7 176.76(16) . . . . ?
Zn1 N1 C6 C7 4.10(19) . . . . ?
C4 C5 C6 N1 1.2(3) . . . . ?
C4 C5 C6 C7 -176.64(17) . . . . ?
N3 N2 C7 C8 -0.3(2) . . . . ?
Zn1 N2 C7 C8 174.35(12) . . . . ?
N3 N2 C7 C6 -177.03(15) . . . . ?
Zn1 N2 C7 C6 -2.4(2) . . . . ?
N1 C6 C7 N2 -1.2(2) . . . . ?
C5 C6 C7 N2 176.77(17) . . . . ?
N1 C6 C7 C8 -177.08(18) . . . . ?
C5 C6 C7 C8 0.9(3) . . . . ?
N2 C7 C8 C9 -0.6(2) . . . . ?
C6 C7 C8 C9 175.52(19) . . . . ?
N2 N3 C9 C8 -1.4(2) . . . . ?
C14 N3 C9 C8 174.96(18) . . . . ?
N2 N3 C9 C10 172.82(16) . . . . ?
C14 N3 C9 C10 -10.8(3) . . . . ?
C7 C8 C9 N3 1.2(2) . . . . ?
C7 C8 C9 C10 -172.92(17) . . . . ?
N3 C9 C10 C13 62.2(2) . . . . ?
C8 C9 C10 C13 -124.7(2) . . . . ?
N3 C9 C10 C12 -178.94(17) . . . . ?
C8 C9 C10 C12 -5.9(3) . . . . ?
N3 C9 C10 C11 -61.5(2) . . . . ?
C8 C9 C10 C11 111.6(2) . . . . ?
N2 N3 C14 C15 -73.9(2) . . . . ?
C9 N3 C14 C15 109.9(2) . . . . ?
N3 C14 C15 B1 174.89(14) . . . . ?
C23 C16 C17 C18 -66.5(2) . . . . ?
B1 C16 C17 C18 57.0(2) . . . . ?
C16 C17 C18 C19 -44.8(2) . . . . ?
C17 C18 C19 C20 43.0(2) . . . . ?
C18 C19 C20 C21 69.3(2) . . . . ?
C18 C19 C20 B1 -53.3(2) . . . . ?
C19 C20 C21 C22 -66.8(2) . . . . ?
B1 C20 C21 C22 55.1(2) . . . . ?
C20 C21 C22 C23 -42.1(2) . . . . ?
C17 C16 C23 C22 71.8(2) . . . . ?
B1 C16 C23 C22 -49.7(2) . . . . ?
C21 C22 C23 C16 39.3(2) . . . . ?
C29 C24 C25 C26 -0.5(4) . . . . ?
C24 C25 C26 C27 0.3(4) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C26 C27 C28 C29 -0.9(4) . . . . ?
C25 C24 C29 C28 0.0(4) . . . . ?
C27 C28 C29 C24 0.7(4) . . . . ?
C23 C16 B1 C20 59.30(19) . . . . ?
C17 C16 B1 C20 -64.45(17) . . . . ?
C23 C16 B1 C15 -174.16(16) . . . . ?
C17 C16 B1 C15 62.1(2) . . . . ?
C23 C16 B1 N4 -56.50(19) . . . . ?
C17 C16 B1 N4 179.75(14) . . . . ?
C21 C20 B1 C16 -61.82(18) . . . . ?
C19 C20 B1 C16 62.52(18) . . . . ?
C21 C20 B1 C15 170.73(14) . . . . ?
C19 C20 B1 C15 -64.93(19) . . . . ?
C21 C20 B1 N4 52.77(18) . . . . ?
C19 C20 B1 N4 177.11(14) . . . . ?
C14 C15 B1 C16 37.0(2) . . . . ?
C14 C15 B1 C20 159.00(15) . . . . ?
C14 C15 B1 N4 -81.32(17) . . . . ?
N5 N4 B1 C16 161.86(15) . . . . ?
N5 N4 B1 C20 48.5(2) . . . . ?
N5 N4 B1 C15 -74.41(18) . . . . ?
