#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:29:52 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/73/7127378.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_7127378
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 Br N5 Zn, F6 P, C H2 Cl2'
_chemical_formula_sum            'C26 H44 B Br Cl2 F6 N5 P Zn'
_chemical_formula_weight         798.62
_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   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                90
_cell_angle_beta                 119.6838(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.6433(13)
_cell_length_b                   15.2931(8)
_cell_length_c                   18.2871(9)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.0791
_cell_measurement_theta_min      2.5641
_cell_volume                     6716.4(6)
_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 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 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0351
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            84422
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.204
_diffrn_reflns_theta_min         2.268
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6296
_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    1.580
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.392
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.00084(9)
_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   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         12839
_refine_ls_number_restraints     295
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0549P)²+8.7133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9789
_reflns_number_total             12839
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05121g2.cif
_cod_data_source_block           EN2199_0m
_cod_depositor_comments
'Adding full bibliography for 7127369--7127381.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7127378
_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   0.532
_shelx_estimated_absorpt_t_max   0.681
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 0.23102(2) 0.39070(2) 0.19278(2) 0.04722(7) Uani 1 1 d . . . . .
Zn1 Zn 0.17460(2) 0.38378(2) 0.25321(2) 0.02568(6) Uani 1 1 d . . . . .
C1 C 0.19836(7) 0.16999(12) 0.28146(13) 0.0327(4) Uani 1 1 d . . . . .
H1A H 0.201663 0.108720 0.268836 0.049 Uiso 1 1 calc R U . . .
H1B H 0.217693 0.178457 0.342593 0.049 Uiso 1 1 calc R U . . .
H1C H 0.215147 0.207701 0.256730 0.049 Uiso 1 1 calc R U . . .
C2 C 0.13819(7) 0.19301(12) 0.24518(10) 0.0277(3) Uani 1 1 d . . . . .
C3 C 0.09762(8) 0.12901(13) 0.22450(12) 0.0357(4) Uani 1 1 d . . . . .
H3 H 0.107618 0.068913 0.231491 0.043 Uiso 1 1 calc R U . . .
C4 C 0.04246(8) 0.15339(15) 0.19360(14) 0.0422(5) Uani 1 1 d . . . . .
H4 H 0.014641 0.110049 0.179866 0.051 Uiso 1 1 calc R U . . .
C5 C 0.02827(7) 0.24071(15) 0.18295(12) 0.0374(4) Uani 1 1 d . . . . .
H5 H -0.009245 0.258557 0.161875 0.045 Uiso 1 1 calc R U . . .
C6 C 0.07013(6) 0.30181(12) 0.20377(10) 0.0278(3) Uani 1 1 d . . . . .
C7 C 0.05870(7) 0.39531(12) 0.18964(11) 0.0283(3) Uani 1 1 d . . . . .
C8 C 0.00900(7) 0.44206(14) 0.15519(11) 0.0330(4) Uani 1 1 d . . . . .
H8 H -0.026721 0.419983 0.141004 0.040 Uiso 1 1 calc R U . . .
C9 C 0.02203(7) 0.52695(14) 0.14576(11) 0.0319(4) Uani 1 1 d . . . . .
C10 C -0.01901(8) 0.60116(15) 0.10145(13) 0.0386(4) Uani 1 1 d . . . . .
C11 C -0.00051(11) 0.68994(17) 0.14500(15) 0.0490(5) Uani 1 1 d . . . . .
H11A H 0.032132 0.710267 0.142134 0.073 Uiso 1 1 calc R U . . .
H11B H 0.009074 0.684253 0.204044 0.073 Uiso 1 1 calc R U . . .
H11C H -0.030877 0.732235 0.116731 0.073 Uiso 1 1 calc R U . . .
C12 C -0.02846(12) 0.61034(18) 0.01139(14) 0.0541(7) Uani 1 1 d . . . . .
H12A H -0.042448 0.554926 -0.018755 0.081 Uiso 1 1 calc R U . . .
H12B H 0.006810 0.625221 0.013884 0.081 Uiso 1 1 calc R U . . .
H12C H -0.055746 0.656696 -0.018227 0.081 Uiso 1 1 calc R U . . .
C13 C -0.07398(10) 0.5758(2) 0.0983(2) 0.0610(7) Uani 1 1 d . . . . .
H13A H -0.101023 0.623313 0.072333 0.091 Uiso 1 1 calc R U . . .
H13B H -0.067080 0.565616 0.155561 0.091 Uiso 1 1 calc R U . . .
H13C H -0.088796 0.522378 0.064890 0.091 Uiso 1 1 calc R U . . .
C14 C 0.11562(8) 0.60105(13) 0.18197(13) 0.0341(4) Uani 1 1 d . . . . .
H14A H 0.094618 0.642362 0.135000 0.041 Uiso 1 1 calc R U . . .
H14B H 0.146582 0.576985 0.175598 0.041 Uiso 1 1 calc R U . . .
C15 C 0.13973(8) 0.65070(12) 0.26479(13) 0.0353(4) Uani 1 1 d . . . . .
H15A H 0.108680 0.669749 0.273402 0.042 Uiso 1 1 calc R U . . .
H15B H 0.158504 0.703939 0.260399 0.042 Uiso 1 1 calc R U . . .
C16 C 0.18127(7) 0.59872(12) 0.34215(12) 0.0298(3) Uani 1 1 d . . . . .
H16A H 0.165346 0.540394 0.340911 0.036 Uiso 1 1 calc R U . . .
H16B H 0.186854 0.629241 0.393508 0.036 Uiso 1 1 calc R U . . .
C17 C 0.23797(7) 0.58694(12) 0.34702(12) 0.0294(3) Uani 1 1 d . . . . .
H17A H 0.251512 0.645667 0.342923 0.035 Uiso 1 1 calc R U . . .
H17B H 0.231665 0.553755 0.296565 0.035 Uiso 1 1 calc R U . . .
C18 C 0.28778(7) 0.55004(11) 0.51682(11) 0.0279(3) Uani 1 1 d . . . . .
H18 H 0.250243 0.532905 0.507575 0.034 Uiso 1 1 calc R U . . .
C19 C 0.29673(8) 0.64849(13) 0.53939(14) 0.0358(4) Uani 1 1 d . . . . .
H19A H 0.263570 0.680883 0.497234 0.043 Uiso 1 1 calc R U . . .
H19B H 0.299040 0.656582 0.594744 0.043 Uiso 1 1 calc R U . . .
C20 C 0.34863(10) 0.68962(14) 0.54335(16) 0.0444(5) Uani 1 1 d . . . . .
H20A H 0.381459 0.674006 0.597947 0.053 Uiso 1 1 calc R U . . .
H20B H 0.344648 0.754024 0.541929 0.053 Uiso 1 1 calc R U . . .
C21 C 0.35998(8) 0.66197(13) 0.47216(15) 0.0382(4) Uani 1 1 d . . . . .
H21A H 0.398999 0.676762 0.489071 0.046 Uiso 1 1 calc R U . . .
H21B H 0.335543 0.696493 0.421197 0.046 Uiso 1 1 calc R U . . .
C22 C 0.35051(7) 0.56387(12) 0.44946(12) 0.0301(3) Uani 1 1 d . . . . .
H22 H 0.352900 0.554580 0.397205 0.036 Uiso 1 1 calc R U . . .
C23 C 0.39469(7) 0.50541(14) 0.51961(13) 0.0357(4) Uani 1 1 d . . . . .
H23A H 0.391143 0.445453 0.497069 0.043 Uiso 1 1 calc R U . . .
H23B H 0.432053 0.527385 0.533985 0.043 Uiso 1 1 calc R U . . .
C24 C 0.39127(8) 0.50046(16) 0.60036(14) 0.0414(4) Uani 1 1 d . . . . .
H24A H 0.408598 0.553742 0.634006 0.050 Uiso 1 1 calc R U . . .
H24B H 0.413477 0.449707 0.633683 0.050 Uiso 1 1 calc R U . . .
C25 C 0.33183(8) 0.49188(14) 0.58705(13) 0.0356(4) Uani 1 1 d . . . . .
H25A H 0.319971 0.430104 0.573806 0.043 Uiso 1 1 calc R U . . .
H25B H 0.332870 0.506484 0.640551 0.043 Uiso 1 1 calc R U . . .
B1 B 0.28787(7) 0.53852(12) 0.42896(13) 0.0260(3) Uani 1 1 d . . . . .
N1 N 0.12405(5) 0.27804(10) 0.23391(8) 0.0249(3) Uani 1 1 d . . . . .
N2 N 0.10093(6) 0.44857(10) 0.20325(9) 0.0269(3) Uani 1 1 d . . . . .
N3 N 0.07853(6) 0.52915(11) 0.17593(9) 0.0292(3) Uani 1 1 d . . . . .
N4 N 0.28219(6) 0.43234(9) 0.40513(10) 0.0286(3) Uani 1 1 d . . . . .
H4A H 0.288562 0.424961 0.361237 0.034 Uiso 1 1 calc R U . . .
H4B H 0.309316 0.402927 0.449978 0.034 Uiso 1 1 calc R U . . .
N5 N 0.22854(6) 0.39291(9) 0.38290(10) 0.0259(3) Uani 1 1 d . . . . .
H5A H 0.211905 0.425278 0.406039 0.031 Uiso 1 1 calc R U . . .
H5B H 0.234459 0.338364 0.405643 0.031 Uiso 1 1 calc R U . . .
F1 F 0.10431(7) 0.34262(12) 0.49919(10) 0.0624(4) Uani 1 1 d . . . . .
F2 F 0.10705(6) 0.21738(11) 0.43723(12) 0.0655(5) Uani 1 1 d . . . . .
F3 F 0.19051(7) 0.37611(10) 0.51880(12) 0.0680(5) Uani 1 1 d . . . . .
F4 F 0.19110(7) 0.25043(10) 0.45766(15) 0.0733(6) Uani 1 1 d . . . . .
F5 F 0.12111(7) 0.34662(11) 0.39160(9) 0.0563(4) Uani 1 1 d . . . . .
F6 F 0.17664(8) 0.24803(12) 0.56785(11) 0.0802(6) Uani 1 1 d . . . . .
P1 P 0.14780(2) 0.29757(3) 0.47991(3) 0.03186(10) Uani 1 1 d . . . . .
C26 C 0.0503(7) 0.9260(11) 0.1059(9) 0.054(2) Uani 0.312(3) 1 d D U P A 1
H26A H 0.054871 0.984409 0.086606 0.065 Uiso 0.312(3) 1 calc R U P A 1
H26B H 0.025215 0.931065 0.129770 0.065 Uiso 0.312(3) 1 calc R U P A 1
Cl1 Cl 0.1145(2) 0.8821(4) 0.1790(4) 0.0623(15) Uani 0.312(3) 1 d D U P A 1
Cl2 Cl 0.0242(4) 0.8478(7) 0.0212(6) 0.057(2) Uani 0.312(3) 1 d D U P A 1
C27 C 0.0511(8) 0.9122(12) 0.1108(10) 0.054(3) Uani 0.319(2) 1 d D U P B 2
H27A H 0.045685 0.970423 0.084134 0.064 Uiso 0.319(2) 1 calc R U P B 2
H27B H 0.032693 0.866633 0.067208 0.064 Uiso 0.319(2) 1 calc R U P B 2
Cl3 Cl 0.03034(15) 0.9096(2) 0.18667(19) 0.0727(8) Uani 0.319(2) 1 d D U P B 2
Cl4 Cl 0.1245(2) 0.8878(4) 0.1836(3) 0.0562(12) Uani 0.319(2) 1 d D U P B 2
C28 C 0.0785(5) 0.8802(9) 0.1188(7) 0.057(2) Uani 0.253(2) 1 d D U P C 3
H28A H 0.105754 0.832464 0.131597 0.068 Uiso 0.253(2) 1 calc R U P C 3
H28B H 0.096054 0.935126 0.114833 0.068 Uiso 0.253(2) 1 calc R U P C 3
Cl5 Cl 0.0656(3) 0.8894(3) 0.2014(2) 0.0871(15) Uani 0.253(2) 1 d D U P C 3
Cl6 Cl 0.0174(3) 0.8584(5) 0.0163(4) 0.0260(9) Uani 0.253(2) 1 d D U P C 3
C29 C 0.0496(12) 0.898(3) 0.1198(18) 0.059(4) Uani 0.115(2) 1 d D U P D 4
H29A H 0.057607 0.961747 0.129716 0.071 Uiso 0.115(2) 1 calc R U P D 4
H29B H 0.034475 0.875449 0.154975 0.071 Uiso 0.115(2) 1 calc R U P D 4
Cl7 Cl 0.1054(3) 0.8377(5) 0.1276(6) 0.072(2) Uani 0.115(2) 1 d D U P D 4
Cl8 Cl 0.0079(7) 0.8700(15) 0.0091(14) 0.051(3) Uani 0.115(2) 1 d D U P D 4
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 82.02(6) . . ?
N2 Zn1 N5 118.12(6) . . ?
N1 Zn1 N5 106.89(5) . . ?
N2 Zn1 Br1 121.67(4) . . ?
N1 Zn1 Br1 121.07(4) . . ?
N5 Zn1 Br1 105.53(4) . . ?
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 120.28(16) . . ?
N1 C2 C1 118.09(15) . . ?
C3 C2 C1 121.62(17) . . ?
C4 C3 C2 119.74(19) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 119.72(18) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 118.29(17) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
N1 C6 C5 122.03(18) . . ?
N1 C6 C7 115.59(15) . . ?
C5 C6 C7 122.27(16) . . ?
N2 C7 C8 110.19(17) . . ?
N2 C7 C6 118.02(15) . . ?
C8 C7 C6 131.43(17) . . ?
C9 C8 C7 106.21(16) . . ?
C9 C8 H8 126.9 . . ?
C7 C8 H8 126.9 . . ?
N3 C9 C8 106.73(15) . . ?
N3 C9 C10 126.42(18) . . ?
C8 C9 C10 126.52(17) . . ?
C9 C10 C11 114.57(17) . . ?
C9 C10 C12 108.89(16) . . ?
C11 C10 C12 108.2(2) . . ?
C9 C10 C13 107.06(19) . . ?
C11 C10 C13 108.20(19) . . ?
C12 C10 C13 109.9(2) . . ?
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 113.17(16) . . ?
N3 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
N3 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 C16 114.78(16) . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 C17 113.05(15) . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 B1 118.82(15) . . ?
C16 C17 H17A 107.6 . . ?
B1 C17 H17A 107.6 . . ?
C16 C17 H17B 107.6 . . ?
B1 C17 H17B 107.6 . . ?
H17A C17 H17B 107.0 . . ?
C25 C18 C19 112.53(16) . . ?
C25 C18 B1 112.07(15) . . ?
C19 C18 B1 106.97(14) . . ?
C25 C18 H18 108.4 . . ?
C19 C18 H18 108.4 . . ?
B1 C18 H18 108.4 . . ?
C20 C19 C18 115.68(16) . . ?
C20 C19 H19A 108.4 . . ?
C18 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 C21 115.09(17) . . ?
C19 C20 H20A 108.5 . . ?
C21 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
C21 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C20 C21 C22 114.55(16) . . ?
C20 C21 H21A 108.6 . . ?
C22 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 C23 112.35(16) . . ?
C21 C22 B1 108.22(14) . . ?
C23 C22 B1 111.53(15) . . ?
C21 C22 H22 108.2 . . ?
C23 C22 H22 108.2 . . ?
B1 C22 H22 108.2 . . ?
C24 C23 C22 115.45(16) . . ?
C24 C23 H23A 108.4 . . ?
C22 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 C25 115.00(16) . . ?
C23 C24 H24A 108.5 . . ?
C25 C24 H24A 108.5 . . ?
C23 C24 H24B 108.5 . . ?
C25 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C18 C25 C24 115.01(16) . . ?
C18 C25 H25A 108.5 . . ?
C24 C25 H25A 108.5 . . ?
C18 C25 H25B 108.5 . . ?
C24 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C18 B1 C22 105.68(14) . . ?
C18 B1 C17 116.58(14) . . ?
C22 B1 C17 115.08(14) . . ?
C18 B1 N4 108.61(13) . . ?
C22 B1 N4 104.11(13) . . ?
C17 B1 N4 105.97(14) . . ?
C2 N1 C6 119.92(15) . . ?
C2 N1 Zn1 127.95(11) . . ?
C6 N1 Zn1 112.10(12) . . ?
C7 N2 N3 106.63(14) . . ?
C7 N2 Zn1 111.96(12) . . ?
N3 N2 Zn1 141.38(12) . . ?
N2 N3 C9 110.21(15) . . ?
N2 N3 C14 118.49(14) . . ?
C9 N3 C14 131.29(16) . . ?
N5 N4 B1 115.21(12) . . ?
N5 N4 H4A 108.5 . . ?
B1 N4 H4A 108.5 . . ?
N5 N4 H4B 108.5 . . ?
B1 N4 H4B 108.5 . . ?
H4A N4 H4B 107.5 . . ?
N4 N5 Zn1 113.52(11) . . ?
N4 N5 H5A 108.9 . . ?
Zn1 N5 H5A 108.9 . . ?
N4 N5 H5B 108.9 . . ?
Zn1 N5 H5B 108.9 . . ?
H5A N5 H5B 107.7 . . ?
F1 P1 F2 90.79(10) . . ?
F1 P1 F3 92.85(11) . . ?
F2 P1 F3 176.02(11) . . ?
F1 P1 F6 92.18(11) . . ?
F2 P1 F6 90.43(11) . . ?
F3 P1 F6 91.04(10) . . ?
F1 P1 F5 89.96(8) . . ?
F2 P1 F5 90.33(10) . . ?
F3 P1 F5 88.06(10) . . ?
F6 P1 F5 177.71(11) . . ?
F1 P1 F4 178.45(11) . . ?
F2 P1 F4 88.00(9) . . ?
F3 P1 F4 88.34(10) . . ?
F6 P1 F4 88.80(12) . . ?
F5 P1 F4 89.07(10) . . ?
Cl1 C26 Cl2 103.0(8) . . ?
Cl1 C26 H26A 111.2 . . ?
Cl2 C26 H26A 111.2 . . ?
Cl1 C26 H26B 111.2 . . ?
Cl2 C26 H26B 111.2 . . ?
H26A C26 H26B 109.1 . . ?
Cl3 C27 Cl4 95.7(7) . . ?
Cl3 C27 H27A 112.6 . . ?
Cl4 C27 H27A 112.6 . . ?
Cl3 C27 H27B 112.6 . . ?
Cl4 C27 H27B 112.6 . . ?
H27A C27 H27B 110.1 . . ?
Cl5 C28 Cl6 115.2(7) . . ?
Cl5 C28 H28A 108.5 . . ?
Cl6 C28 H28A 108.5 . . ?
Cl5 C28 H28B 108.5 . . ?
Cl6 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
Cl7 C29 Cl8 90.7(11) . . ?
Cl7 C29 H29A 113.5 . . ?
Cl8 C29 H29A 113.5 . . ?
Cl7 C29 H29B 113.5 . . ?
Cl8 C29 H29B 113.5 . . ?
H29A C29 H29B 110.8 . . ?
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 2.3177(3) . ?
Zn1 N2 2.0299(14) . ?
Zn1 N1 2.0504(14) . ?
Zn1 N5 2.0892(15) . ?
C1 C2 1.496(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.344(2) . ?
C2 C3 1.392(3) . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 N1 1.358(2) . ?
C6 C7 1.460(3) . ?
C7 N2 1.342(2) . ?
C7 C8 1.392(2) . ?
C8 C9 1.381(3) . ?
C8 H8 0.9500 . ?
C9 N3 1.375(2) . ?
C9 C10 1.524(3) . ?
C10 C11 1.528(3) . ?
C10 C12 1.541(3) . ?
C10 C13 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 N3 1.470(3) . ?
C14 C15 1.521(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.531(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.536(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 B1 1.628(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C25 1.541(3) . ?
C18 C19 1.548(3) . ?
C18 B1 1.618(3) . ?
C18 H18 1.0000 . ?
C19 C20 1.535(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.542(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.544(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.544(3) . ?
C22 B1 1.627(2) . ?
C22 H22 1.0000 . ?
C23 C24 1.528(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.543(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
B1 N4 1.668(2) . ?
N2 N3 1.358(2) . ?
N4 N5 1.4601(19) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
F1 P1 1.5697(15) . ?
F2 P1 1.5846(15) . ?
F3 P1 1.5847(15) . ?
F4 P1 1.6125(16) . ?
F5 P1 1.5921(14) . ?
F6 P1 1.5893(16) . ?
C26 Cl1 1.743(14) . ?
C26 Cl2 1.801(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 Cl3 1.744(16) . ?
C27 Cl4 1.830(17) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 Cl5 1.722(11) . ?
C28 Cl6 1.829(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 Cl7 1.743(18) . ?
C29 Cl8 1.818(19) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
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 H1C Br1 0.98 3.15 4.036(2) 151.6 . yes
C3 H3 Cl5^c 0.95 2.92 3.744(4) 145.2 1_545 yes
C5 H5 F2 0.95 2.48 3.287(2) 143.2 2 yes
C8 H8 F5 0.95 2.62 3.571(2) 175.1 2 yes
C14 H14A F1 0.99 2.64 3.313(2) 125.7 6_565 yes
C15 H15B Cl7^d 0.99 2.95 3.607(7) 124.7 . yes
N4 H4A Br1 0.91 2.73 3.4707(16) 139.5 . yes
N4 H4A Cl4^b 0.91 2.96 3.729(5) 143.9 4_545 yes
N4 H4B F6 0.91 2.39 2.931(2) 118.1 7_556 yes
N5 H5A F3 0.91 2.52 3.152(3) 126.5 . yes
N5 H5B F4 0.91 2.30 3.015(2) 135.5 . yes
N5 H5B F6 0.91 2.62 3.161(2) 119.2 7_556 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 -1.2(3) . . . . ?
C1 C2 C3 C4 177.83(19) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 N1 0.1(3) . . . . ?
C4 C5 C6 C7 175.98(19) . . . . ?
N1 C6 C7 N2 3.2(2) . . . . ?
C5 C6 C7 N2 -172.93(17) . . . . ?
N1 C6 C7 C8 175.57(18) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
N2 C7 C8 C9 1.6(2) . . . . ?
C6 C7 C8 C9 -171.21(18) . . . . ?
C7 C8 C9 N3 -1.2(2) . . . . ?
C7 C8 C9 C10 172.51(17) . . . . ?
N3 C9 C10 C11 -47.1(3) . . . . ?
C8 C9 C10 C11 140.4(2) . . . . ?
N3 C9 C10 C12 74.1(3) . . . . ?
C8 C9 C10 C12 -98.3(2) . . . . ?
N3 C9 C10 C13 -167.1(2) . . . . ?
C8 C9 C10 C13 20.5(3) . . . . ?
N3 C14 C15 C16 68.4(2) . . . . ?
C14 C15 C16 C17 73.8(2) . . . . ?
C15 C16 C17 B1 176.05(16) . . . . ?
C25 C18 C19 C20 68.6(2) . . . . ?
B1 C18 C19 C20 -54.9(2) . . . . ?
C18 C19 C20 C21 42.4(3) . . . . ?
C19 C20 C21 C22 -41.5(3) . . . . ?
C20 C21 C22 C23 -69.6(2) . . . . ?
C20 C21 C22 B1 53.9(2) . . . . ?
C21 C22 C23 C24 69.5(2) . . . . ?
B1 C22 C23 C24 -52.2(2) . . . . ?
C22 C23 C24 C25 42.3(3) . . . . ?
C19 C18 C25 C24 -68.7(2) . . . . ?
B1 C18 C25 C24 51.9(2) . . . . ?
C23 C24 C25 C18 -41.9(3) . . . . ?
C25 C18 B1 C22 -58.38(18) . . . . ?
C19 C18 B1 C22 65.40(17) . . . . ?
C25 C18 B1 C17 172.37(15) . . . . ?
C19 C18 B1 C17 -63.86(19) . . . . ?
C25 C18 B1 N4 52.83(18) . . . . ?
C19 C18 B1 N4 176.60(13) . . . . ?
C21 C22 B1 C18 -65.86(18) . . . . ?
C23 C22 B1 C18 58.21(19) . . . . ?
C21 C22 B1 C17 64.3(2) . . . . ?
C23 C22 B1 C17 -171.67(16) . . . . ?
C21 C22 B1 N4 179.79(15) . . . . ?
C23 C22 B1 N4 -56.14(19) . . . . ?
C16 C17 B1 C18 -30.6(2) . . . . ?
C16 C17 B1 C22 -155.20(16) . . . . ?
C16 C17 B1 N4 90.34(18) . . . . ?
C3 C2 N1 C6 1.3(2) . . . . ?
C1 C2 N1 C6 -177.80(15) . . . . ?
C3 C2 N1 Zn1 -176.48(13) . . . . ?
C1 C2 N1 Zn1 4.4(2) . . . . ?
C5 C6 N1 C2 -0.7(3) . . . . ?
C7 C6 N1 C2 -176.88(15) . . . . ?
C5 C6 N1 Zn1 177.38(14) . . . . ?
C7 C6 N1 Zn1 1.22(18) . . . . ?
C8 C7 N2 N3 -1.37(19) . . . . ?
C6 C7 N2 N3 172.53(15) . . . . ?
C8 C7 N2 Zn1 -179.81(12) . . . . ?
C6 C7 N2 Zn1 -5.92(19) . . . . ?
C7 N2 N3 C9 0.61(19) . . . . ?
Zn1 N2 N3 C9 178.31(14) . . . . ?
C7 N2 N3 C14 -179.00(15) . . . . ?
Zn1 N2 N3 C14 -1.3(3) . . . . ?
C8 C9 N3 N2 0.4(2) . . . . ?
C10 C9 N3 N2 -173.31(17) . . . . ?
C8 C9 N3 C14 179.92(18) . . . . ?
C10 C9 N3 C14 6.2(3) . . . . ?
C15 C14 N3 N2 -90.27(19) . . . . ?
C15 C14 N3 C9 90.2(2) . . . . ?
C18 B1 N4 N5 68.41(17) . . . . ?
C22 B1 N4 N5 -179.33(14) . . . . ?
C17 B1 N4 N5 -57.56(18) . . . . ?
B1 N4 N5 Zn1 97.86(14) . . . . ?
