#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:29:52 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/73/7127381.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_7127381
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_sum            'C28 H46 B Br F3 N5 O4 S Zn'
_chemical_formula_weight         761.85
_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
_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                106.920(2)
_cell_angle_beta                 101.436(2)
_cell_angle_gamma                113.029(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5579(7)
_cell_length_b                   12.4732(8)
_cell_length_c                   14.2722(9)
_cell_measurement_reflns_used    9773
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.2205
_cell_measurement_theta_min      2.5472
_cell_volume                     1693.95(19)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Apex3 v2018.7-2 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1014 (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 0.997
_diffrn_measured_fraction_theta_max 0.994
_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  0.0353
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            97174
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.321
_diffrn_reflns_theta_min         2.547
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    2.023
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.290
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0062(7)
_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   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         13028
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0431P)²+0.7250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10491
_reflns_number_total             13028
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05121g2.cif
_cod_data_source_block           ML87_0m
_cod_depositor_comments
'Adding full bibliography for 7127369--7127381.cif.'
_cod_original_cell_volume        1693.94(19)
_cod_database_code               7127381
_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   0.463
_shelx_estimated_absorpt_t_max   0.592
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
C1 C 0.52241(17) 0.25138(16) 0.50982(13) 0.0292(3) Uani 1 1 d . . . . .
H1A H 0.580279 0.336127 0.514201 0.044 Uiso 1 1 calc R U . . .
H1B H 0.487621 0.260409 0.567322 0.044 Uiso 1 1 calc R U . . .
H1C H 0.447157 0.202838 0.442719 0.044 Uiso 1 1 calc R U . . .
C2 C 0.60209(14) 0.18231(14) 0.51778(11) 0.0222(2) Uani 1 1 d . . . . .
C3 C 0.64526(16) 0.16542(16) 0.60792(11) 0.0278(3) Uani 1 1 d . . . . .
H3 H 0.622312 0.196174 0.666736 0.033 Uiso 1 1 calc R U . . .
C4 C 0.72163(16) 0.10378(17) 0.61170(12) 0.0299(3) Uani 1 1 d . . . . .
H4 H 0.751422 0.091960 0.673061 0.036 Uiso 1 1 calc R U . . .
C5 C 0.75447(15) 0.05938(16) 0.52558(12) 0.0262(3) Uani 1 1 d . . . . .
H5 H 0.807328 0.017234 0.526969 0.031 Uiso 1 1 calc R U . . .
C6 C 0.70860(13) 0.07770(13) 0.43734(10) 0.0197(2) Uani 1 1 d . . . . .
C7 C 0.73986(13) 0.03739(12) 0.34276(10) 0.0183(2) Uani 1 1 d . . . . .
C8 C 0.81812(14) -0.01984(13) 0.31842(11) 0.0203(2) Uani 1 1 d . . . . .
H8 H 0.860329 -0.050768 0.359879 0.024 Uiso 1 1 calc R U . . .
C9 C 0.82197(13) -0.02257(12) 0.22126(10) 0.0182(2) Uani 1 1 d . . . . .
C10 C 0.89798(14) -0.06968(14) 0.15939(11) 0.0229(3) Uani 1 1 d . . . . .
C11 C 0.97202(18) -0.11922(17) 0.22286(13) 0.0322(3) Uani 1 1 d . . . . .
H11A H 0.906798 -0.187132 0.235424 0.048 Uiso 1 1 calc R U . . .
H11B H 1.036870 -0.049095 0.290058 0.048 Uiso 1 1 calc R U . . .
H11C H 1.019571 -0.152993 0.183524 0.048 Uiso 1 1 calc R U . . .
C12 C 0.80192(19) -0.18034(17) 0.05270(14) 0.0372(4) Uani 1 1 d . . . . .
H12A H 0.760361 -0.148767 0.008274 0.056 Uiso 1 1 calc R U . . .
H12B H 0.731766 -0.246899 0.063036 0.056 Uiso 1 1 calc R U . . .
H12C H 0.852384 -0.215882 0.018796 0.056 Uiso 1 1 calc R U . . .
C13 C 1.00521(16) 0.04074(17) 0.14637(13) 0.0304(3) Uani 1 1 d . . . . .
H13A H 1.062222 0.011732 0.116085 0.046 Uiso 1 1 calc R U . . .
H13B H 1.060705 0.112292 0.214939 0.046 Uiso 1 1 calc R U . . .
H13C H 0.960938 0.068464 0.099809 0.046 Uiso 1 1 calc R U . . .
C14 C 0.70203(13) 0.03609(13) 0.08900(10) 0.0184(2) Uani 1 1 d . . . . .
H14A H 0.625461 -0.048207 0.039399 0.022 Uiso 1 1 calc R U . . .
H14B H 0.776523 0.051469 0.061535 0.022 Uiso 1 1 calc R U . . .
C15 C 0.65971(12) 0.13794(12) 0.09070(10) 0.0167(2) Uani 1 1 d D . . . .
H15A H 0.5764(15) 0.1136(17) 0.1073(14) 0.020 Uiso 1 1 d D U . . .
H15B H 0.6282(18) 0.1207(17) 0.0156(11) 0.020 Uiso 1 1 d D U . . .
C16 C 0.91274(13) 0.33417(13) 0.13442(11) 0.0190(2) Uani 1 1 d . . . . .
H16 H 0.954838 0.288304 0.162608 0.023 Uiso 1 1 calc R U . . .
C17 C 0.89230(15) 0.29286(15) 0.01722(12) 0.0249(3) Uani 1 1 d . . . . .
H17A H 0.844768 0.198438 -0.017075 0.030 Uiso 1 1 calc R U . . .
H17B H 0.981657 0.322935 0.009947 0.030 Uiso 1 1 calc R U . . .
C18 C 0.81249(17) 0.34266(17) -0.04146(12) 0.0293(3) Uani 1 1 d . . . . .
H18A H 0.872566 0.433457 -0.024226 0.035 Uiso 1 1 calc R U . . .
H18B H 0.785246 0.294576 -0.117726 0.035 Uiso 1 1 calc R U . . .
C19 C 0.68605(16) 0.33145(16) -0.01581(12) 0.0262(3) Uani 1 1 d . . . . .
H19A H 0.613599 0.241954 -0.055237 0.031 Uiso 1 1 calc R U . . .
H19B H 0.655934 0.385497 -0.041018 0.031 Uiso 1 1 calc R U . . .
C20 C 0.70443(14) 0.37034(13) 0.10126(11) 0.0209(2) Uani 1 1 d . . . . .
H20 H 0.613813 0.345937 0.107428 0.025 Uiso 1 1 calc R U . . .
C21 C 0.79402(15) 0.51490(14) 0.16631(12) 0.0245(3) Uani 1 1 d . . . . .
H21A H 0.785795 0.536126 0.236294 0.029 Uiso 1 1 calc R U . . .
H21B H 0.759396 0.560275 0.132063 0.029 Uiso 1 1 calc R U . . .
C22 C 0.94456(15) 0.56581(14) 0.18108(13) 0.0271(3) Uani 1 1 d . . . . .
H22A H 0.996340 0.649588 0.241878 0.033 Uiso 1 1 calc R U . . .
H22B H 0.957302 0.580494 0.118470 0.033 Uiso 1 1 calc R U . . .
C23 C 1.00520(14) 0.47946(13) 0.19838(12) 0.0228(3) Uani 1 1 d . . . . .
H23A H 1.031749 0.496473 0.273693 0.027 Uiso 1 1 calc R U . . .
H23B H 1.088094 0.504491 0.181132 0.027 Uiso 1 1 calc R U . . .
C24 C 0.83188(17) 0.73477(16) 0.49621(13) 0.0322(3) Uani 1 1 d . . . . .
C25 C 0.46450(16) 0.47998(17) 0.18465(14) 0.0311(3) Uani 1 1 d . . . . .
H25A H 0.451971 0.437772 0.110230 0.037 Uiso 1 1 calc R U . . .
H25B H 0.540710 0.567682 0.214511 0.037 Uiso 1 1 calc R U . . .
C26 C 0.33672(18) 0.48375(18) 0.19376(14) 0.0334(3) Uani 1 1 d . . . . .
H26A H 0.357156 0.570899 0.238458 0.040 Uiso 1 1 calc R U . . .
H26B H 0.271107 0.455624 0.123925 0.040 Uiso 1 1 calc R U . . .
C27 C 0.28295(18) 0.3917(2) 0.24359(15) 0.0359(4) Uani 1 1 d . . . . .
H27A H 0.238464 0.420403 0.290434 0.043 Uiso 1 1 calc R U . . .
H27B H 0.218527 0.304565 0.189798 0.043 Uiso 1 1 calc R U . . .
C28 C 0.40855(19) 0.39657(19) 0.30448(14) 0.0346(3) Uani 1 1 d . . . . .
H28A H 0.454756 0.470184 0.373510 0.041 Uiso 1 1 calc R U . . .
H28B H 0.386908 0.317231 0.315561 0.041 Uiso 1 1 calc R U . . .
B1 B 0.76588(14) 0.29050(13) 0.14592(11) 0.0164(2) Uani 1 1 d . . . . .
N1 N 0.63339(11) 0.13794(11) 0.43388(9) 0.0184(2) Uani 1 1 d . . . . .
N2 N 0.69417(11) 0.06555(11) 0.26413(8) 0.01698(19) Uani 1 1 d . . . . .
N3 N 0.74580(11) 0.03017(10) 0.19102(8) 0.01625(19) Uani 1 1 d . . . . .
N4 N 0.79824(11) 0.34396(11) 0.27310(9) 0.01685(19) Uani 1 1 d D . . . .
H4A H 0.8414(17) 0.3097(17) 0.3042(14) 0.020 Uiso 1 1 d D U . . .
H4B H 0.8544(17) 0.4279(14) 0.3060(13) 0.020 Uiso 1 1 d D U . . .
N5 N 0.68119(11) 0.32580(11) 0.30464(9) 0.01757(19) Uani 1 1 d D . . . .
H5A H 0.6328(18) 0.3477(17) 0.2645(13) 0.021 Uiso 1 1 d D U . . .
H5B H 0.7131(18) 0.3845(16) 0.3712(11) 0.021 Uiso 1 1 d D U . . .
O1 O 0.78444(13) 0.52418(11) 0.51459(9) 0.0337(3) Uani 1 1 d . . . . .
O2 O 0.95055(12) 0.60441(12) 0.43762(10) 0.0337(3) Uani 1 1 d . . . . .
O3 O 1.00179(12) 0.71178(11) 0.62487(9) 0.0311(2) Uani 1 1 d . . . . .
O4 O 0.49076(14) 0.40981(14) 0.24138(11) 0.0387(3) Uani 1 1 d . . . . .
F1 F 0.72611(12) 0.67095(12) 0.40768(9) 0.0480(3) Uani 1 1 d . . . . .
F2 F 0.79233(14) 0.78042(14) 0.57291(10) 0.0558(4) Uani 1 1 d . . . . .
F3 F 0.92146(13) 0.83468(11) 0.48750(10) 0.0512(3) Uani 1 1 d . . . . .
S3 S 0.90090(3) 0.63242(3) 0.52155(3) 0.02265(7) Uani 1 1 d . . . . .
Zn1 Zn 0.57458(2) 0.14471(2) 0.28968(2) 0.01672(4) Uani 1 1 d . . . . .
Br1 Br 0.34600(2) 0.04563(2) 0.19952(2) 0.02620(5) 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
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 120.33(13) . . ?
N1 C2 C1 117.27(12) . . ?
C3 C2 C1 122.38(13) . . ?
C4 C3 C2 119.81(14) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.61(13) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 118.55(14) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
N1 C6 C5 121.65(13) . . ?
N1 C6 C7 115.13(11) . . ?
C5 C6 C7 123.21(13) . . ?
N2 C7 C8 110.16(11) . . ?
N2 C7 C6 117.47(11) . . ?
C8 C7 C6 132.22(12) . . ?
C9 C8 C7 105.97(11) . . ?
C9 C8 H8 127.0 . . ?
C7 C8 H8 127.0 . . ?
N3 C9 C8 106.47(11) . . ?
N3 C9 C10 125.09(12) . . ?
C8 C9 C10 128.41(12) . . ?
C9 C10 C12 111.48(12) . . ?
C9 C10 C11 107.75(12) . . ?
C12 C10 C11 108.11(13) . . ?
C9 C10 C13 110.69(12) . . ?
C12 C10 C13 111.24(14) . . ?
C11 C10 C13 107.38(13) . . ?
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 115.52(10) . . ?
N3 C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
N3 C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 B1 123.01(10) . . ?
C14 C15 H15A 107.5(10) . . ?
B1 C15 H15A 114.9(11) . . ?
C14 C15 H15B 102.0(10) . . ?
B1 C15 H15B 103.1(10) . . ?
H15A C15 H15B 103.6(15) . . ?
C17 C16 C23 112.58(11) . . ?
C17 C16 B1 108.20(11) . . ?
C23 C16 B1 110.70(11) . . ?
C17 C16 H16 108.4 . . ?
C23 C16 H16 108.4 . . ?
B1 C16 H16 108.4 . . ?
C16 C17 C18 114.96(12) . . ?
C16 C17 H17A 108.5 . . ?
C18 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C19 C18 C17 114.44(12) . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 C20 115.09(12) . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C21 C20 C19 112.53(11) . . ?
C21 C20 B1 110.90(11) . . ?
C19 C20 B1 108.90(11) . . ?
C21 C20 H20 108.1 . . ?
C19 C20 H20 108.1 . . ?
B1 C20 H20 108.1 . . ?
C20 C21 C22 115.19(12) . . ?
C20 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
C20 C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 C23 116.15(12) . . ?
C21 C22 H22A 108.2 . . ?
C23 C22 H22A 108.2 . . ?
C21 C22 H22B 108.2 . . ?
C23 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C22 C23 C16 115.97(12) . . ?
C22 C23 H23A 108.3 . . ?
C16 C23 H23A 108.3 . . ?
C22 C23 H23B 108.3 . . ?
C16 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
F1 C24 F2 107.57(14) . . ?
F1 C24 F3 107.22(15) . . ?
F2 C24 F3 107.07(15) . . ?
F1 C24 S3 111.12(12) . . ?
F2 C24 S3 111.57(13) . . ?
F3 C24 S3 112.04(12) . . ?
O4 C25 C26 107.21(13) . . ?
O4 C25 H25A 110.3 . . ?
C26 C25 H25A 110.3 . . ?
O4 C25 H25B 110.3 . . ?
C26 C25 H25B 110.3 . . ?
H25A C25 H25B 108.5 . . ?
C27 C26 C25 104.07(13) . . ?
C27 C26 H26A 110.9 . . ?
C25 C26 H26A 110.9 . . ?
C27 C26 H26B 110.9 . . ?
C25 C26 H26B 110.9 . . ?
H26A C26 H26B 109.0 . . ?
C28 C27 C26 102.47(14) . . ?
C28 C27 H27A 111.3 . . ?
C26 C27 H27A 111.3 . . ?
C28 C27 H27B 111.3 . . ?
C26 C27 H27B 111.3 . . ?
H27A C27 H27B 109.2 . . ?
O4 C28 C27 105.08(14) . . ?
O4 C28 H28A 110.7 . . ?
C27 C28 H28A 110.7 . . ?
O4 C28 H28B 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
C16 B1 C20 105.99(10) . . ?
C16 B1 C15 117.02(11) . . ?
C20 B1 C15 111.25(10) . . ?
C16 B1 N4 104.65(10) . . ?
C20 B1 N4 107.80(10) . . ?
C15 B1 N4 109.60(10) . . ?
C2 N1 C6 120.05(12) . . ?
C2 N1 Zn1 127.44(9) . . ?
C6 N1 Zn1 112.48(9) . . ?
C7 N2 N3 106.47(10) . . ?
C7 N2 Zn1 113.43(9) . . ?
N3 N2 Zn1 140.11(8) . . ?
N2 N3 C9 110.90(10) . . ?
N2 N3 C14 119.54(10) . . ?
C9 N3 C14 129.01(11) . . ?
N5 N4 B1 115.33(9) . . ?
N5 N4 H4A 107.6(12) . . ?
B1 N4 H4A 112.4(12) . . ?
N5 N4 H4B 104.6(12) . . ?
B1 N4 H4B 112.3(12) . . ?
H4A N4 H4B 103.6(16) . . ?
N4 N5 Zn1 112.02(8) . . ?
N4 N5 H5A 105.7(12) . . ?
Zn1 N5 H5A 112.4(12) . . ?
N4 N5 H5B 106.3(12) . . ?
Zn1 N5 H5B 113.0(12) . . ?
H5A N5 H5B 106.9(16) . . ?
C25 O4 C28 108.46(12) . . ?
O2 S3 O3 115.74(8) . . ?
O2 S3 O1 114.15(7) . . ?
O3 S3 O1 115.29(8) . . ?
O2 S3 C24 103.30(8) . . ?
O3 S3 C24 103.15(7) . . ?
O1 S3 C24 102.68(8) . . ?
N2 Zn1 N5 104.43(4) . . ?
N2 Zn1 N1 81.09(4) . . ?
N5 Zn1 N1 108.80(5) . . ?
N2 Zn1 Br1 124.68(3) . . ?
N5 Zn1 Br1 115.88(3) . . ?
N1 Zn1 Br1 116.53(3) . . ?
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
C1 C2 1.497(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.3468(17) . ?
C2 C3 1.391(2) . ?
C3 C4 1.382(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3845(19) . ?
C5 H5 0.9500 . ?
C6 N1 1.3559(17) . ?
C6 C7 1.4650(18) . ?
C7 N2 1.3420(16) . ?
C7 C8 1.3906(18) . ?
C8 C9 1.3872(19) . ?
C8 H8 0.9500 . ?
C9 N3 1.3645(16) . ?
C9 C10 1.5187(19) . ?
C10 C12 1.537(2) . ?
C10 C11 1.538(2) . ?
C10 C13 1.540(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 N3 1.4769(16) . ?
C14 C15 1.5254(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 B1 1.6324(19) . ?
C15 H15A 0.989(14) . ?
C15 H15B 0.989(13) . ?
C16 C17 1.5380(19) . ?
C16 C23 1.5474(19) . ?
C16 B1 1.6260(19) . ?
C16 H16 1.0000 . ?
C17 C18 1.544(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.540(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.542(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.539(2) . ?
C20 B1 1.6267(19) . ?
C20 H20 1.0000 . ?
C21 C22 1.545(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.546(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 F1 1.3287(18) . ?
C24 F2 1.331(2) . ?
C24 F3 1.331(2) . ?
C24 S3 1.8297(17) . ?
C25 O4 1.427(2) . ?
C25 C26 1.525(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.517(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.506(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O4 1.430(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
B1 N4 1.6463(18) . ?
N1 Zn1 2.0726(11) . ?
N2 N3 1.3508(15) . ?
N2 Zn1 2.0190(11) . ?
N4 N5 1.4647(15) . ?
N4 H4A 0.904(14) . ?
N4 H4B 0.894(14) . ?
N5 Zn1 2.0256(11) . ?
N5 H5A 0.894(14) . ?
N5 H5B 0.905(14) . ?
O1 S3 1.4462(12) . ?
O2 S3 1.4395(12) . ?
O3 S3 1.4420(11) . ?
Zn1 Br1 2.3097(2) . ?
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
C1 H1A O1 0.98 2.59 3.532(2) 160.4 . yes
C15 H15A Br1 0.989(14) 3.133(14) 4.1101(13) 169.6(14) . yes
C28 H28B Br1 0.99 3.10 3.8994(19) 138.7 . yes
N4 H4A N2 0.904(14) 2.654(18) 3.1520(16) 115.6(14) . yes
N4 H4A O3 0.904(14) 2.048(15) 2.9082(15) 158.6(16) 2_766 yes
N4 H4B O2 0.894(14) 2.112(15) 2.9347(17) 152.6(16) . yes
N5 H5A O4 0.894(14) 2.082(15) 2.8852(16) 149.0(16) . yes
N5 H5B O1 0.905(14) 2.009(14) 2.9124(16) 175.9(17) . yes
N5 H5B S3 0.905(14) 2.814(15) 3.6128(12) 147.9(15) . 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
N1 C2 C3 C4 0.6(2) . . . . ?
C1 C2 C3 C4 -178.27(15) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C4 C5 C6 N1 0.2(2) . . . . ?
C4 C5 C6 C7 178.51(14) . . . . ?
N1 C6 C7 N2 1.22(18) . . . . ?
C5 C6 C7 N2 -177.19(13) . . . . ?
N1 C6 C7 C8 176.26(14) . . . . ?
C5 C6 C7 C8 -2.2(2) . . . . ?
N2 C7 C8 C9 1.67(15) . . . . ?
C6 C7 C8 C9 -173.64(14) . . . . ?
C7 C8 C9 N3 -0.91(14) . . . . ?
C7 C8 C9 C10 177.21(13) . . . . ?
N3 C9 C10 C12 -62.57(18) . . . . ?
C8 C9 C10 C12 119.65(16) . . . . ?
N3 C9 C10 C11 178.97(13) . . . . ?
C8 C9 C10 C11 1.2(2) . . . . ?
N3 C9 C10 C13 61.82(17) . . . . ?
C8 C9 C10 C13 -115.97(16) . . . . ?
N3 C14 C15 B1 69.81(15) . . . . ?
C23 C16 C17 C18 -67.11(16) . . . . ?
B1 C16 C17 C18 55.56(15) . . . . ?
C16 C17 C18 C19 -44.41(19) . . . . ?
C17 C18 C19 C20 43.20(19) . . . . ?
C18 C19 C20 C21 69.83(16) . . . . ?
C18 C19 C20 B1 -53.55(16) . . . . ?
C19 C20 C21 C22 -70.48(16) . . . . ?
B1 C20 C21 C22 51.78(16) . . . . ?
C20 C21 C22 C23 -38.63(19) . . . . ?
C21 C22 C23 C16 37.75(19) . . . . ?
C17 C16 C23 C22 71.54(15) . . . . ?
B1 C16 C23 C22 -49.72(16) . . . . ?
O4 C25 C26 C27 -9.33(19) . . . . ?
C25 C26 C27 C28 27.03(18) . . . . ?
C26 C27 C28 O4 -35.94(19) . . . . ?
C17 C16 B1 C20 -63.80(13) . . . . ?
C23 C16 B1 C20 60.01(13) . . . . ?
C17 C16 B1 C15 60.90(14) . . . . ?
C23 C16 B1 C15 -175.29(11) . . . . ?
C17 C16 B1 N4 -177.60(10) . . . . ?
C23 C16 B1 N4 -53.79(13) . . . . ?
C21 C20 B1 C16 -61.41(14) . . . . ?
C19 C20 B1 C16 62.94(13) . . . . ?
C21 C20 B1 C15 170.39(11) . . . . ?
C19 C20 B1 C15 -65.26(13) . . . . ?
C21 C20 B1 N4 50.19(13) . . . . ?
C19 C20 B1 N4 174.54(10) . . . . ?
C14 C15 B1 C16 37.88(17) . . . . ?
C14 C15 B1 C20 159.89(11) . . . . ?
C14 C15 B1 N4 -80.99(14) . . . . ?
C3 C2 N1 C6 -0.7(2) . . . . ?
C1 C2 N1 C6 178.16(13) . . . . ?
C3 C2 N1 Zn1 177.27(11) . . . . ?
C1 C2 N1 Zn1 -3.84(19) . . . . ?
C5 C6 N1 C2 0.4(2) . . . . ?
C7 C6 N1 C2 -178.08(12) . . . . ?
C5 C6 N1 Zn1 -177.93(11) . . . . ?
C7 C6 N1 Zn1 3.63(14) . . . . ?
C8 C7 N2 N3 -1.75(14) . . . . ?
C6 C7 N2 N3 174.34(11) . . . . ?
C8 C7 N2 Zn1 178.34(9) . . . . ?
C6 C7 N2 Zn1 -5.57(15) . . . . ?
C7 N2 N3 C9 1.16(14) . . . . ?
Zn1 N2 N3 C9 -178.96(10) . . . . ?
C7 N2 N3 C14 173.41(11) . . . . ?
Zn1 N2 N3 C14 -6.72(19) . . . . ?
C8 C9 N3 N2 -0.14(14) . . . . ?
C10 C9 N3 N2 -178.33(12) . . . . ?
C8 C9 N3 C14 -171.45(12) . . . . ?
C10 C9 N3 C14 10.4(2) . . . . ?
C15 C14 N3 N2 29.25(16) . . . . ?
C15 C14 N3 C9 -160.09(12) . . . . ?
C16 B1 N4 N5 175.09(10) . . . . ?
C20 B1 N4 N5 62.58(13) . . . . ?
C15 B1 N4 N5 -58.64(13) . . . . ?
B1 N4 N5 Zn1 78.78(11) . . . . ?
C26 C25 O4 C28 -13.55(19) . . . . ?
C27 C28 O4 C25 31.37(19) . . . . ?
F1 C24 S3 O2 65.94(15) . . . . ?
F2 C24 S3 O2 -174.01(12) . . . . ?
F3 C24 S3 O2 -53.98(13) . . . . ?
F1 C24 S3 O3 -173.15(13) . . . . ?
F2 C24 S3 O3 -53.11(14) . . . . ?
F3 C24 S3 O3 66.93(14) . . . . ?
F1 C24 S3 O1 -53.01(15) . . . . ?
F2 C24 S3 O1 67.04(13) . . . . ?
F3 C24 S3 O1 -172.93(12) . . . . ?
