#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:29:52 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/73/7127374.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_7127374
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         'C24 H40 B Br N5 Zn, C F3 O3 S'
_chemical_formula_sum            'C25 H40 B Br F3 N5 O3 S Zn'
_chemical_formula_weight         703.77
_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   geom
_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                107.2938(19)
_cell_angle_beta                 93.865(2)
_cell_angle_gamma                110.9613(18)
_cell_formula_units_Z            2
_cell_length_a                   11.9524(6)
_cell_length_b                   11.9577(6)
_cell_length_c                   12.1827(7)
_cell_measurement_reflns_used    9780
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.0510
_cell_measurement_theta_min      2.3138
_cell_volume                     1522.69(14)
_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 Rev985 (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 0.996
_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  0.0375
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            89090
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.245
_diffrn_reflns_theta_min         2.541
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    2.241
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6390
_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    1.535
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.835
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0051(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   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         11665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0358
_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)+(0.0425P)²+0.9754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0930
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8964
_reflns_number_total             11665
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05121g2.cif
_cod_data_source_block           JK5198_0m
_cod_depositor_comments
'Adding full bibliography for 7127369--7127381.cif.'
_cod_database_code               7127374
_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   0.650
_shelx_estimated_absorpt_t_max   0.759
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 0.68727(2) 0.61687(2) 0.48297(2) 0.04026(6) Uani 1 1 d . . . . .
Zn1 Zn 0.70777(2) 0.47333(2) 0.31713(2) 0.01932(5) Uani 1 1 d . . . . .
S1 S 0.60681(3) 0.40649(4) -0.11858(3) 0.01894(7) Uani 1 1 d . . . . .
F1 F 0.68585(12) 0.24768(13) -0.25662(12) 0.0447(3) Uani 1 1 d . . . . .
F2 F 0.51667(12) 0.15795(11) -0.20555(11) 0.0403(3) Uani 1 1 d . . . . .
F005 F 0.51989(12) 0.24869(13) -0.33481(10) 0.0406(3) Uani 1 1 d . . . . .
O1 O 0.48413(11) 0.40184(13) -0.11955(12) 0.0286(3) Uani 1 1 d . . . . .
O2 O 0.68565(12) 0.50430(12) -0.15773(13) 0.0309(3) Uani 1 1 d . . . . .
O3 O 0.66242(12) 0.39339(13) -0.01691(11) 0.0281(3) Uani 1 1 d . . . . .
N1 N 0.85611(11) 0.52511(12) 0.23958(11) 0.0178(2) Uani 1 1 d . . . . .
N2 N 0.77810(12) 0.34822(14) 0.33814(13) 0.0234(3) Uani 1 1 d . . . . .
N3 N 0.75656(12) 0.25567(14) 0.38583(12) 0.0228(3) Uani 1 1 d . . . . .
N4 N 0.43517(11) 0.33797(12) 0.22260(12) 0.0178(2) Uani 1 1 d . . . . .
H4A H 0.376694 0.354581 0.186779 0.021 Uiso 1 1 calc R U . . .
H4AB H 0.441743 0.372143 0.301385 0.021 Uiso 1 1 calc R U . . .
N5 N 0.55209(11) 0.40036(12) 0.19124(12) 0.0191(2) Uani 1 1 d . . . . .
H5A H 0.547942 0.465226 0.169004 0.023 Uiso 1 1 calc R U . . .
H5AB H 0.560476 0.342867 0.127497 0.023 Uiso 1 1 calc R U . . .
C1 C 0.81478(16) 0.69567(16) 0.20109(17) 0.0270(3) Uani 1 1 d . . . . .
H1A H 0.864368 0.778704 0.196117 0.040 Uiso 1 1 calc R U . . .
H1B H 0.787279 0.708328 0.276121 0.040 Uiso 1 1 calc R U . . .
H1C H 0.743638 0.651139 0.136655 0.040 Uiso 1 1 calc R U . . .
C2 C 0.88952(13) 0.61773(14) 0.19252(13) 0.0191(3) Uani 1 1 d . . . . .
C3 C 0.99108(14) 0.63954(15) 0.13948(14) 0.0224(3) Uani 1 1 d . . . . .
H3 H 1.013992 0.704852 0.106011 0.027 Uiso 1 1 calc R U . . .
C4 C 1.05867(15) 0.56594(17) 0.13554(15) 0.0251(3) Uani 1 1 d . . . . .
H4 H 1.127768 0.580070 0.099059 0.030 Uiso 1 1 calc R U . . .
C5 C 1.02449(14) 0.47136(17) 0.18539(15) 0.0246(3) Uani 1 1 d . . . . .
H5 H 1.070016 0.420323 0.184345 0.029 Uiso 1 1 calc R U . . .
C6 C 0.92246(14) 0.45308(15) 0.23671(14) 0.0197(3) Uani 1 1 d . . . . .
C7 C 0.87871(14) 0.35762(16) 0.29323(14) 0.0208(3) Uani 1 1 d . . . . .
C8 C 0.92347(14) 0.27081(16) 0.31304(14) 0.0219(3) Uani 1 1 d . . . . .
H8 H 0.993810 0.258336 0.290300 0.026 Uiso 1 1 calc R U . . .
C9 C 0.84395(14) 0.20650(15) 0.37282(13) 0.0203(3) Uani 1 1 d . . . . .
C10 C 0.85673(15) 0.10966(16) 0.42420(14) 0.0219(3) Uani 1 1 d . . . . .
C11 C 0.96255(19) 0.0765(2) 0.38080(19) 0.0344(4) Uani 1 1 d . . . . .
H11A H 0.945162 0.042305 0.294923 0.052 Uiso 1 1 calc R U . . .
H11B H 0.971611 0.012402 0.411336 0.052 Uiso 1 1 calc R U . . .
H11C H 1.038352 0.153522 0.408451 0.052 Uiso 1 1 calc R U . . .
C12 C 0.8869(2) 0.1702(2) 0.55829(16) 0.0361(4) Uani 1 1 d . . . . .
H12A H 0.963157 0.246558 0.582393 0.054 Uiso 1 1 calc R U . . .
H12B H 0.896304 0.108768 0.592546 0.054 Uiso 1 1 calc R U . . .
H12C H 0.820495 0.193770 0.585598 0.054 Uiso 1 1 calc R U . . .
C13 C 0.7426(2) -0.01551(19) 0.3853(2) 0.0379(4) Uani 1 1 d . . . . .
H13A H 0.720019 -0.049444 0.299564 0.057 Uiso 1 1 calc R U . . .
H13B H 0.675036 0.000619 0.418327 0.057 Uiso 1 1 calc R U . . .
H13C H 0.759906 -0.077620 0.413213 0.057 Uiso 1 1 calc R U . . .
C14 C 0.65347(16) 0.2301(2) 0.44783(17) 0.0322(4) Uani 1 1 d . . . . .
H14A H 0.679505 0.293634 0.528175 0.039 Uiso 1 1 calc R U . . .
H14B H 0.631456 0.144577 0.454474 0.039 Uiso 1 1 calc R U . . .
C15 C 0.54050(14) 0.23528(18) 0.38576(15) 0.0240(3) Uani 1 1 d . . . . .
H15A H 0.471647 0.203798 0.424632 0.029 Uiso 1 1 calc R U . . .
H15B H 0.557065 0.325694 0.397431 0.029 Uiso 1 1 calc R U . . .
C16 C 0.49962(15) 0.15926(16) 0.25404(15) 0.0229(3) Uani 1 1 d . . . . .
H16A H 0.472102 0.067430 0.243067 0.027 Uiso 1 1 calc R U . . .
H16B H 0.571565 0.182141 0.216674 0.027 Uiso 1 1 calc R U . . .
C17 C 0.37079(14) 0.12144(15) 0.04371(14) 0.0211(3) Uani 1 1 d . . . . .
H17 H 0.451735 0.154456 0.020662 0.025 Uiso 1 1 calc R U . . .
C18 C 0.28317(15) 0.16384(18) -0.01600(15) 0.0256(3) Uani 1 1 d . . . . .
H18A H 0.325019 0.256229 -0.001830 0.031 Uiso 1 1 calc R U . . .
H18B H 0.266463 0.118554 -0.101635 0.031 Uiso 1 1 calc R U . . .
C19 C 0.16018(16) 0.1398(2) 0.02506(16) 0.0302(4) Uani 1 1 d . . . . .
H19A H 0.122987 0.193046 0.001403 0.036 Uiso 1 1 calc R U . . .
H19B H 0.104851 0.049415 -0.016499 0.036 Uiso 1 1 calc R U . . .
C20 C 0.16740(14) 0.16802(16) 0.15755(15) 0.0228(3) Uani 1 1 d . . . . .
H20A H 0.084626 0.124735 0.171078 0.027 Uiso 1 1 calc R U . . .
H20B H 0.192055 0.260948 0.196461 0.027 Uiso 1 1 calc R U . . .
C21 C 0.25626(14) 0.12659(14) 0.21691(14) 0.0192(3) Uani 1 1 d . . . . .
H21 H 0.264530 0.163080 0.303749 0.023 Uiso 1 1 calc R U . . .
C22 C 0.21116(17) -0.02007(16) 0.18076(17) 0.0273(3) Uani 1 1 d . . . . .
H22A H 0.263346 -0.039791 0.232337 0.033 Uiso 1 1 calc R U . . .
H22B H 0.126933 -0.054172 0.194819 0.033 Uiso 1 1 calc R U . . .
C23 C 0.21133(19) -0.09010(17) 0.05283(19) 0.0347(4) Uani 1 1 d . . . . .
H23A H 0.138507 -0.097775 0.002446 0.042 Uiso 1 1 calc R U . . .
H23B H 0.203720 -0.177518 0.044716 0.042 Uiso 1 1 calc R U . . .
C24 C 0.32576(17) -0.02529(16) 0.00755(17) 0.0296(4) Uani 1 1 d . . . . .
H24A H 0.308010 -0.062413 -0.079098 0.036 Uiso 1 1 calc R U . . .
H24B H 0.392799 -0.045685 0.036647 0.036 Uiso 1 1 calc R U . . .
C25 C 0.58129(16) 0.25733(17) -0.23480(15) 0.0257(3) Uani 1 1 d . . . . .
B1 B 0.39062(15) 0.17968(16) 0.18476(15) 0.0184(3) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 81.14(5) . . ?
N2 Zn1 N5 116.82(6) . . ?
N1 Zn1 N5 108.26(5) . . ?
N2 Zn1 Br1 118.50(4) . . ?
N1 Zn1 Br1 121.11(4) . . ?
N5 Zn1 Br1 108.79(4) . . ?
O3 S1 O2 115.08(8) . . ?
O3 S1 O1 115.77(8) . . ?
O2 S1 O1 114.28(8) . . ?
O3 S1 C25 102.96(8) . . ?
O2 S1 C25 104.27(8) . . ?
O1 S1 C25 101.99(8) . . ?
C2 N1 C6 119.96(13) . . ?
C2 N1 Zn1 126.89(10) . . ?
C6 N1 Zn1 113.14(10) . . ?
C7 N2 N3 106.78(13) . . ?
C7 N2 Zn1 113.28(11) . . ?
N3 N2 Zn1 139.94(10) . . ?
N2 N3 C9 110.76(13) . . ?
N2 N3 C14 118.19(13) . . ?
C9 N3 C14 130.90(14) . . ?
N5 N4 B1 113.38(11) . . ?
N5 N4 H4A 108.9 . . ?
B1 N4 H4A 108.9 . . ?
N5 N4 H4AB 108.9 . . ?
B1 N4 H4AB 108.9 . . ?
H4A N4 H4AB 107.7 . . ?
N4 N5 Zn1 117.53(9) . . ?
N4 N5 H5A 107.9 . . ?
Zn1 N5 H5A 107.9 . . ?
N4 N5 H5AB 107.9 . . ?
Zn1 N5 H5AB 107.9 . . ?
H5A N5 H5AB 107.2 . . ?
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 120.41(14) . . ?
N1 C2 C1 117.41(14) . . ?
C3 C2 C1 122.17(14) . . ?
C4 C3 C2 119.95(15) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.37(15) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 118.47(15) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
N1 C6 C5 121.84(15) . . ?
N1 C6 C7 114.80(13) . . ?
C5 C6 C7 123.36(14) . . ?
N2 C7 C8 110.14(14) . . ?
N2 C7 C6 117.59(13) . . ?
C8 C7 C6 132.26(14) . . ?
C9 C8 C7 105.83(13) . . ?
C9 C8 H8 127.1 . . ?
C7 C8 H8 127.1 . . ?
N3 C9 C8 106.49(13) . . ?
N3 C9 C10 125.99(14) . . ?
C8 C9 C10 127.29(14) . . ?
C9 C10 C12 108.69(14) . . ?
C9 C10 C13 113.35(15) . . ?
C12 C10 C13 110.17(16) . . ?
C9 C10 C11 107.77(13) . . ?
C12 C10 C11 109.60(15) . . ?
C13 C10 C11 107.17(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 112.80(13) . . ?
N3 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
N3 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C14 116.35(14) . . ?
C16 C15 H15A 108.2 . . ?
C14 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
C14 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 B1 116.24(13) . . ?
C15 C16 H16A 108.2 . . ?
B1 C16 H16A 108.2 . . ?
C15 C16 H16B 108.2 . . ?
B1 C16 H16B 108.2 . . ?
H16A C16 H16B 107.4 . . ?
C18 C17 C24 113.08(14) . . ?
C18 C17 B1 111.24(13) . . ?
C24 C17 B1 107.86(13) . . ?
C18 C17 H17 108.2 . . ?
C24 C17 H17 108.2 . . ?
B1 C17 H17 108.2 . . ?
C19 C18 C17 115.26(14) . . ?
C19 C18 H18A 108.5 . . ?
C17 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C17 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C20 C19 C18 115.35(14) . . ?
C20 C19 H19A 108.4 . . ?
C18 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 C21 115.58(13) . . ?
C19 C20 H20A 108.4 . . ?
C21 C20 H20A 108.4 . . ?
C19 C20 H20B 108.4 . . ?
C21 C20 H20B 108.4 . . ?
H20A C20 H20B 107.4 . . ?
C20 C21 C22 112.62(14) . . ?
C20 C21 B1 111.21(12) . . ?
C22 C21 B1 107.71(12) . . ?
C20 C21 H21 108.4 . . ?
C22 C21 H21 108.4 . . ?
B1 C21 H21 108.4 . . ?
C23 C22 C21 115.31(14) . . ?
C23 C22 H22A 108.4 . . ?
C21 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C21 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 C24 114.71(15) . . ?
C22 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 C17 115.08(14) . . ?
C23 C24 H24A 108.5 . . ?
C17 C24 H24A 108.5 . . ?
C23 C24 H24B 108.5 . . ?
C17 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
F2 C25 F1 108.05(15) . . ?
F2 C25 F005 108.05(15) . . ?
F1 C25 F005 107.18(15) . . ?
F2 C25 S1 110.52(12) . . ?
F1 C25 S1 111.98(12) . . ?
F005 C25 S1 110.89(12) . . ?
C17 B1 C21 106.09(13) . . ?
C17 B1 C16 113.93(13) . . ?
C21 B1 C16 117.02(13) . . ?
C17 B1 N4 107.47(12) . . ?
C21 B1 N4 106.34(11) . . ?
C16 B1 N4 105.41(12) . . ?
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 2.3225(3) . ?
Zn1 N2 2.0269(13) . ?
Zn1 N1 2.0513(12) . ?
Zn1 N5 2.0576(13) . ?
S1 O3 1.4420(13) . ?
S1 O2 1.4446(12) . ?
S1 O1 1.4464(12) . ?
S1 C25 1.8248(18) . ?
F1 C25 1.333(2) . ?
F2 C25 1.330(2) . ?
F005 C25 1.336(2) . ?
N1 C2 1.344(2) . ?
N1 C6 1.3589(19) . ?
N2 C7 1.3367(19) . ?
N2 N3 1.3517(19) . ?
N3 C9 1.367(2) . ?
N3 C14 1.475(2) . ?
N4 N5 1.4666(17) . ?
N4 B1 1.675(2) . ?
N4 H4A 0.9100 . ?
N4 H4AB 0.9100 . ?
N5 H5A 0.9100 . ?
N5 H5AB 0.9100 . ?
C1 C2 1.492(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.392(2) . ?
C3 C4 1.385(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.463(2) . ?
C7 C8 1.397(2) . ?
C8 C9 1.389(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.517(2) . ?
C10 C12 1.534(2) . ?
C10 C13 1.535(3) . ?
C10 C11 1.537(2) . ?
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 1.533(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.533(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 B1 1.634(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.543(2) . ?
C17 C24 1.548(2) . ?
C17 B1 1.615(2) . ?
C17 H17 1.0000 . ?
C18 C19 1.542(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.537(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.543(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.547(2) . ?
C21 B1 1.624(2) . ?
C21 H21 1.0000 . ?
C22 C23 1.535(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.541(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
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 0.68(19) . . . . ?
Zn1 N2 N3 C9 -178.28(14) . . . . ?
C7 N2 N3 C14 176.73(16) . . . . ?
Zn1 N2 N3 C14 -2.2(3) . . . . ?
B1 N4 N5 Zn1 -94.00(12) . . . . ?
C6 N1 C2 C3 0.8(2) . . . . ?
Zn1 N1 C2 C3 -178.05(11) . . . . ?
C6 N1 C2 C1 -178.50(14) . . . . ?
Zn1 N1 C2 C1 2.7(2) . . . . ?
N1 C2 C3 C4 -0.3(2) . . . . ?
C1 C2 C3 C4 178.90(16) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C2 N1 C6 C5 -0.5(2) . . . . ?
Zn1 N1 C6 C5 178.46(13) . . . . ?
C2 N1 C6 C7 178.57(14) . . . . ?
Zn1 N1 C6 C7 -2.47(17) . . . . ?
C4 C5 C6 N1 -0.2(2) . . . . ?
C4 C5 C6 C7 -179.18(16) . . . . ?
N3 N2 C7 C8 -0.54(19) . . . . ?
Zn1 N2 C7 C8 178.73(11) . . . . ?
N3 N2 C7 C6 -179.49(14) . . . . ?
Zn1 N2 C7 C6 -0.22(19) . . . . ?
N1 C6 C7 N2 1.8(2) . . . . ?
C5 C6 C7 N2 -179.11(16) . . . . ?
N1 C6 C7 C8 -176.83(17) . . . . ?
C5 C6 C7 C8 2.2(3) . . . . ?
N2 C7 C8 C9 0.20(19) . . . . ?
C6 C7 C8 C9 178.95(17) . . . . ?
N2 N3 C9 C8 -0.55(19) . . . . ?
C14 N3 C9 C8 -175.95(18) . . . . ?
N2 N3 C9 C10 174.27(15) . . . . ?
C14 N3 C9 C10 -1.1(3) . . . . ?
C7 C8 C9 N3 0.21(18) . . . . ?
C7 C8 C9 C10 -174.53(15) . . . . ?
N3 C9 C10 C12 -64.6(2) . . . . ?
C8 C9 C10 C12 109.1(2) . . . . ?
N3 C9 C10 C13 58.2(2) . . . . ?
C8 C9 C10 C13 -128.01(18) . . . . ?
N3 C9 C10 C11 176.66(17) . . . . ?
C8 C9 C10 C11 -9.6(2) . . . . ?
N2 N3 C14 C15 40.1(2) . . . . ?
C9 N3 C14 C15 -144.83(18) . . . . ?
N3 C14 C15 C16 49.0(2) . . . . ?
C14 C15 C16 B1 -172.27(14) . . . . ?
C24 C17 C18 C19 69.54(19) . . . . ?
B1 C17 C18 C19 -52.01(19) . . . . ?
C17 C18 C19 C20 40.7(2) . . . . ?
C18 C19 C20 C21 -40.4(2) . . . . ?
C19 C20 C21 C22 -69.98(17) . . . . ?
C19 C20 C21 B1 51.03(18) . . . . ?
C20 C21 C22 C23 68.67(19) . . . . ?
B1 C21 C22 C23 -54.3(2) . . . . ?
C21 C22 C23 C24 42.7(2) . . . . ?
C22 C23 C24 C17 -42.7(2) . . . . ?
C18 C17 C24 C23 -68.9(2) . . . . ?
B1 C17 C24 C23 54.5(2) . . . . ?
O3 S1 C25 F2 54.87(14) . . . . ?
O2 S1 C25 F2 175.36(12) . . . . ?
O1 S1 C25 F2 -65.45(13) . . . . ?
O3 S1 C25 F1 -65.65(14) . . . . ?
O2 S1 C25 F1 54.84(15) . . . . ?
O1 S1 C25 F1 174.03(13) . . . . ?
O3 S1 C25 F005 174.68(12) . . . . ?
O2 S1 C25 F005 -64.84(14) . . . . ?
O1 S1 C25 F005 54.35(14) . . . . ?
C18 C17 B1 C21 59.69(15) . . . . ?
C24 C17 B1 C21 -64.86(15) . . . . ?
C18 C17 B1 C16 -170.12(13) . . . . ?
C24 C17 B1 C16 65.33(16) . . . . ?
C18 C17 B1 N4 -53.74(15) . . . . ?
C24 C17 B1 N4 -178.29(12) . . . . ?
C20 C21 B1 C17 -59.14(16) . . . . ?
C22 C21 B1 C17 64.71(16) . . . . ?
C20 C21 B1 C16 172.47(13) . . . . ?
C22 C21 B1 C16 -63.68(18) . . . . ?
C20 C21 B1 N4 55.06(16) . . . . ?
C22 C21 B1 N4 178.92(13) . . . . ?
C15 C16 B1 C17 167.88(13) . . . . ?
C15 C16 B1 C21 -67.60(18) . . . . ?
C15 C16 B1 N4 50.31(16) . . . . ?
N5 N4 B1 C17 -62.53(15) . . . . ?
N5 N4 B1 C21 -175.79(12) . . . . ?
N5 N4 B1 C16 59.33(15) . . . . ?
