# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ML183_0m
_database_code_depnum_ccdc_archive 'CCDC 2012063'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H19 Br2 N3 Zn'
_chemical_formula_weight         466.52

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6806(8)
_cell_length_b                   9.1444(4)
_cell_length_c                   14.0282(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.311(2)
_cell_angle_gamma                90
_cell_volume                     1726.60(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5740
_cell_measurement_theta_min      2.6720
_cell_measurement_theta_max      29.8428

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.047
_shelx_estimated_absorpt_T_min   0.393
_shelx_estimated_absorpt_T_max   0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5963
_exptl_absorpt_correction_T_max  0.7461
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            25393
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.295
_diffrn_reflns_theta_max         30.546
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5157
_reflns_number_gt                3247
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev988 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+1.2098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5157
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.0821
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.32240(3) 0.20406(4) 0.11031(3) 0.02476(10) Uani 1 1 d . . . . .
Br2 Br 0.09962(3) 0.33888(4) -0.10630(3) 0.03037(10) Uani 1 1 d . . . . .
Zn1 Zn 0.26488(3) 0.35149(4) -0.02551(3) 0.02023(10) Uani 1 1 d . . . . .
N1 N 0.3115(2) 0.5646(3) 0.00168(19) 0.0181(6) Uani 1 1 d . . . . .
N2 N 0.3627(2) 0.3675(3) -0.12242(19) 0.0183(6) Uani 1 1 d . . . . .
N3 N 0.3947(2) 0.2941(3) -0.19599(19) 0.0193(6) Uani 1 1 d . . . . .
C1 C 0.2043(3) 0.6048(4) 0.1195(3) 0.0296(9) Uani 1 1 d . . . . .
H1A H 0.142677 0.580896 0.075011 0.044 Uiso 1 1 calc R U . . .
H1B H 0.191098 0.680811 0.164789 0.044 Uiso 1 1 calc R U . . .
H1C H 0.229695 0.517037 0.155856 0.044 Uiso 1 1 calc R U . . .
C2 C 0.2794(3) 0.6587(4) 0.0633(2) 0.0199(7) Uani 1 1 d . . . . .
C3 C 0.3164(3) 0.8004(4) 0.0718(3) 0.0247(8) Uani 1 1 d . . . . .
H3 H 0.292979 0.867284 0.114376 0.030 Uiso 1 1 calc R U . . .
C4 C 0.3870(3) 0.8447(4) 0.0190(3) 0.0300(9) Uani 1 1 d . . . . .
H4 H 0.412826 0.941358 0.025479 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4198(3) 0.7463(4) -0.0436(3) 0.0260(8) Uani 1 1 d . . . . .
H5 H 0.469069 0.773649 -0.080107 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3794(2) 0.6084(4) -0.0517(2) 0.0199(7) Uani 1 1 d . . . . .
C7 C 0.4049(2) 0.4998(3) -0.1196(2) 0.0176(7) Uani 1 1 d . . . . .
C8 C 0.4648(3) 0.5112(4) -0.1902(2) 0.0209(7) Uani 1 1 d . . . . .
H8 H 0.503395 0.593415 -0.202080 0.025 Uiso 1 1 calc R U . . .
C9 C 0.4571(2) 0.3807(4) -0.2387(2) 0.0205(7) Uani 1 1 d . . . . .
C10 C 0.4978(3) 0.3407(4) -0.3294(2) 0.0227(7) Uani 1 1 d . . . . .
C11 C 0.5611(3) 0.4686(4) -0.3538(3) 0.0314(9) Uani 1 1 d . . . . .
H11A H 0.587241 0.445812 -0.412687 0.047 Uiso 1 1 calc R U . . .
H11B H 0.616391 0.484820 -0.299964 0.047 Uiso 1 1 calc R U . . .
H11C H 0.520092 0.557016 -0.364338 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5647(3) 0.2037(4) -0.3171(3) 0.0290(8) Uani 1 1 d . . . . .
H12A H 0.587287 0.182955 -0.378157 0.043 Uiso 1 1 calc R U . . .
H12B H 0.526888 0.120017 -0.299411 0.043 Uiso 1 1 calc R U . . .
H12C H 0.622341 0.221114 -0.265905 0.043 Uiso 1 1 calc R U . . .
C13 C 0.4106(3) 0.3200(5) -0.4136(3) 0.0357(10) Uani 1 1 d . . . . .
H13A H 0.370192 0.409147 -0.421862 0.054 Uiso 1 1 calc R U . . .
H13B H 0.369707 0.237566 -0.399491 0.054 Uiso 1 1 calc R U . . .
H13C H 0.436193 0.300126 -0.473218 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3639(3) 0.1483(4) -0.2183(3) 0.0234(8) Uani 1 1 d . . . . .
H14 H 0.395359 0.098959 -0.264141 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2979(3) 0.0750(4) -0.1832(3) 0.0433(12) Uani 1 1 d . . . . .
H15A H 0.264071 0.118893 -0.137067 0.052 Uiso 1 1 calc R U . . .
H15B H 0.283203 -0.022835 -0.203627 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.3516(5) . ?
Br2 Zn1 2.3435(6) . ?
Zn1 N1 2.065(3) . ?
Zn1 N2 2.077(3) . ?
N1 C2 1.348(4) . ?
N1 C6 1.355(4) . ?
N2 C7 1.338(4) . ?
N2 N3 1.367(4) . ?
N3 C9 1.378(4) . ?
N3 C14 1.416(4) . ?
C1 C2 1.487(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.388(5) . ?
C3 C4 1.379(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.461(4) . ?
C7 C8 1.398(4) . ?
C8 C9 1.369(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.521(5) . ?
C10 C11 1.529(5) . ?
C10 C13 1.533(5) . ?
C10 C12 1.543(5) . ?
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 1.290(5) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9500 . ?
C15 H15B 0.9500 . ?

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
N1 Zn1 N2 80.83(11) . . ?
N1 Zn1 Br2 112.03(8) . . ?
N2 Zn1 Br2 111.48(8) . . ?
N1 Zn1 Br1 110.12(8) . . ?
N2 Zn1 Br1 114.16(8) . . ?
Br2 Zn1 Br1 121.17(2) . . ?
C2 N1 C6 120.0(3) . . ?
C2 N1 Zn1 126.6(2) . . ?
C6 N1 Zn1 113.4(2) . . ?
C7 N2 N3 105.8(3) . . ?
C7 N2 Zn1 111.7(2) . . ?
N3 N2 Zn1 142.2(2) . . ?
N2 N3 C9 110.7(3) . . ?
N2 N3 C14 120.4(3) . . ?
C9 N3 C14 128.9(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 119.7(3) . . ?
N1 C2 C1 117.6(3) . . ?
C3 C2 C1 122.7(3) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
N1 C6 C5 122.1(3) . . ?
N1 C6 C7 115.2(3) . . ?
C5 C6 C7 122.6(3) . . ?
N2 C7 C8 110.5(3) . . ?
N2 C7 C6 118.9(3) . . ?
C8 C7 C6 130.5(3) . . ?
C9 C8 C7 106.5(3) . . ?
C9 C8 H8 126.7 . . ?
C7 C8 H8 126.7 . . ?
C8 C9 N3 106.5(3) . . ?
C8 C9 C10 128.2(3) . . ?
N3 C9 C10 125.0(3) . . ?
C9 C10 C11 108.1(3) . . ?
C9 C10 C13 108.8(3) . . ?
C11 C10 C13 108.4(3) . . ?
C9 C10 C12 113.6(3) . . ?
C11 C10 C12 107.3(3) . . ?
C13 C10 C12 110.5(3) . . ?
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 . . ?
C15 C14 N3 127.3(3) . . ?
C15 C14 H14 116.3 . . ?
N3 C14 H14 116.3 . . ?
C14 C15 H15A 120.0 . . ?
C14 C15 H15B 120.0 . . ?
H15A C15 H15B 120.0 . . ?

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 0.2(4) . . . . ?
Zn1 N2 N3 C9 172.6(3) . . . . ?
C7 N2 N3 C14 179.6(3) . . . . ?
Zn1 N2 N3 C14 -8.0(5) . . . . ?
C6 N1 C2 C3 -0.1(5) . . . . ?
Zn1 N1 C2 C3 -178.4(2) . . . . ?
C6 N1 C2 C1 179.6(3) . . . . ?
Zn1 N1 C2 C1 1.3(4) . . . . ?
N1 C2 C3 C4 -1.2(5) . . . . ?
C1 C2 C3 C4 179.2(3) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C2 N1 C6 C5 1.8(5) . . . . ?
Zn1 N1 C6 C5 -179.7(3) . . . . ?
C2 N1 C6 C7 -177.0(3) . . . . ?
Zn1 N1 C6 C7 1.6(4) . . . . ?
C4 C5 C6 N1 -2.2(5) . . . . ?
C4 C5 C6 C7 176.5(3) . . . . ?
N3 N2 C7 C8 -0.8(4) . . . . ?
Zn1 N2 C7 C8 -175.8(2) . . . . ?
N3 N2 C7 C6 175.9(3) . . . . ?
Zn1 N2 C7 C6 1.0(4) . . . . ?
N1 C6 C7 N2 -1.8(5) . . . . ?
C5 C6 C7 N2 179.5(3) . . . . ?
N1 C6 C7 C8 174.2(3) . . . . ?
C5 C6 C7 C8 -4.5(6) . . . . ?
N2 C7 C8 C9 1.1(4) . . . . ?
C6 C7 C8 C9 -175.2(3) . . . . ?
C7 C8 C9 N3 -0.9(4) . . . . ?
C7 C8 C9 C10 172.5(3) . . . . ?
N2 N3 C9 C8 0.4(4) . . . . ?
C14 N3 C9 C8 -178.9(3) . . . . ?
N2 N3 C9 C10 -173.3(3) . . . . ?
C14 N3 C9 C10 7.4(5) . . . . ?
C8 C9 C10 C11 6.0(5) . . . . ?
N3 C9 C10 C11 178.3(3) . . . . ?
C8 C9 C10 C13 -111.5(4) . . . . ?
N3 C9 C10 C13 60.8(4) . . . . ?
C8 C9 C10 C12 125.0(4) . . . . ?
N3 C9 C10 C12 -62.7(4) . . . . ?
N2 N3 C14 C15 8.1(6) . . . . ?
C9 N3 C14 C15 -172.7(4) . . . . ?

_refine_diff_density_max         0.769
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.142



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_JK2517_0m
_database_code_depnum_ccdc_archive 'CCDC 2012064'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H25 Br2 N3 Zn'
_chemical_formula_weight         496.59

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8681(6)
_cell_length_b                   11.5859(5)
_cell_length_c                   14.3384(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.984(2)
_cell_angle_gamma                90
_cell_volume                     2074.34(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.3987
_cell_measurement_theta_max      32.4819

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    5.039
_shelx_estimated_absorpt_T_min   0.168
_shelx_estimated_absorpt_T_max   0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4372
_exptl_absorpt_correction_T_max  0.7465
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            32067
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.288
_diffrn_reflns_theta_max         33.170
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7525
_reflns_number_gt                4618
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev988 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0928P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7525
_refine_ls_number_parameters     213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1515
_refine_ls_wR_factor_gt          0.1351
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.05084(3) 0.28822(3) 0.00951(2) 0.03092(11) Uani 1 1 d . . . . .
Br2 Br -0.17235(3) 0.14768(3) 0.12961(3) 0.03374(11) Uani 1 1 d . . . . .
Zn1 Zn -0.00447(3) 0.23308(3) 0.14750(3) 0.02163(11) Uani 1 1 d . . . . .
N1 N 0.1141(2) 0.1469(2) 0.24610(19) 0.0198(5) Uani 1 1 d . . . . .
N2 N 0.0358(2) 0.3587(2) 0.25139(19) 0.0212(5) Uani 1 1 d . . . . .
N3 N 0.0134(2) 0.4703(2) 0.26665(19) 0.0217(5) Uani 1 1 d . . . . .
C1 C 0.0957(3) -0.0271(3) 0.1488(3) 0.0300(7) Uani 1 1 d . . . . .
H1A H 0.105404 0.013452 0.091556 0.045 Uiso 1 1 calc R U . . .
H1B H 0.019097 -0.033376 0.146162 0.045 Uiso 1 1 calc R U . . .
H1C H 0.126907 -0.104521 0.151169 0.045 Uiso 1 1 calc R U . . .
C2 C 0.1501(3) 0.0387(3) 0.2367(2) 0.0231(6) Uani 1 1 d . . . . .
C3 C 0.2360(3) -0.0052(3) 0.3061(2) 0.0250(6) Uani 1 1 d . . . . .
H3 H 0.261525 -0.080862 0.298975 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2842(3) 0.0602(3) 0.3851(2) 0.0263(7) Uani 1 1 d . . . . .
H4 H 0.343374 0.030444 0.431914 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2451(3) 0.1704(3) 0.3953(2) 0.0248(7) Uani 1 1 d . . . . .
H5 H 0.275982 0.216758 0.449499 0.030 Uiso 1 1 calc R U . . .
C6 C 0.1600(2) 0.2103(2) 0.3243(2) 0.0204(6) Uani 1 1 d . . . . .
C7 C 0.1150(3) 0.3271(3) 0.3263(2) 0.0215(6) Uani 1 1 d . . . . .
C8 C 0.1440(3) 0.4190(3) 0.3896(2) 0.0221(6) Uani 1 1 d . . . . .
H8 H 0.198192 0.419423 0.447876 0.026 Uiso 1 1 calc R U . . .
C9 C 0.0777(3) 0.5096(3) 0.3506(2) 0.0226(6) Uani 1 1 d . . . . .
C10 C 0.0767(3) 0.6322(3) 0.3897(3) 0.0286(7) Uani 1 1 d . . . . .
C11 C 0.1159(4) 0.7188(3) 0.3242(4) 0.0416(10) Uani 1 1 d . . . . .
H11A H 0.189276 0.699265 0.321547 0.062 Uiso 1 1 calc R U . . .
H11B H 0.114577 0.796958 0.350001 0.062 Uiso 1 1 calc R U . . .
H11C H 0.068930 0.715315 0.259325 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1558(4) 0.6360(4) 0.4889(3) 0.0453(10) Uani 1 1 d . . . . .
H12A H 0.226887 0.611804 0.482834 0.068 Uiso 1 1 calc R U . . .
H12B H 0.131267 0.583822 0.532890 0.068 Uiso 1 1 calc R U . . .
H12C H 0.159817 0.714903 0.514173 0.068 Uiso 1 1 calc R U . . .
C13 C -0.0345(3) 0.6664(3) 0.4004(3) 0.0384(9) Uani 1 1 d . . . . .
H13A H -0.083696 0.671956 0.336622 0.058 Uiso 1 1 calc R U . . .
H13B H -0.030413 0.741201 0.432873 0.058 Uiso 1 1 calc R U . . .
H13C H -0.060717 0.607830 0.438413 0.058 Uiso 1 1 calc R U . . .
C14 C -0.0713(3) 0.5260(3) 0.1939(2) 0.0293(7) Uani 1 1 d . . . . .
H14A H -0.059295 0.509799 0.129548 0.035 Uiso 1 1 calc R U . . .
H14B H -0.066376 0.610616 0.203916 0.035 Uiso 1 1 calc R U . . .
C15 C -0.1833(3) 0.4864(3) 0.1961(3) 0.0315(8) Uani 1 1 d . . . . .
H15A H -0.193079 0.493532 0.262229 0.038 Uiso 1 1 calc R U . . .
H15B H -0.192458 0.404230 0.176973 0.038 Uiso 1 1 calc R U . . .
C16 C -0.2671(3) 0.5590(4) 0.1279(3) 0.0411(9) Uani 1 1 d . . . . .
H16A H -0.249559 0.562051 0.064405 0.049 Uiso 1 1 calc R U . . .
H16B H -0.264588 0.638813 0.152974 0.049 Uiso 1 1 calc R U . . .
C17 C -0.3803(4) 0.5116(5) 0.1151(4) 0.0657(15) Uani 1 1 d . . . . .
H17A H -0.432123 0.567920 0.079995 0.099 Uiso 1 1 calc R U . . .
H17B H -0.394345 0.497385 0.178334 0.099 Uiso 1 1 calc R U . . .
H17C H -0.387282 0.439228 0.078816 0.099 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.3473(5) . ?
Br2 Zn1 2.3332(5) . ?
Zn1 N2 2.057(3) . ?
Zn1 N1 2.070(3) . ?
N1 C6 1.351(4) . ?
N1 C2 1.355(4) . ?
N2 C7 1.340(4) . ?
N2 N3 1.354(4) . ?
N3 C9 1.364(4) . ?
N3 C14 1.464(4) . ?
C1 C2 1.493(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.392(5) . ?
C3 C4 1.379(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.475(4) . ?
C7 C8 1.391(4) . ?
C8 C9 1.383(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.528(4) . ?
C10 C13 1.528(5) . ?
C10 C12 1.537(6) . ?
C10 C11 1.541(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.520(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.522(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.526(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N1 80.30(10) . . ?
N2 Zn1 Br2 116.37(8) . . ?
N1 Zn1 Br2 112.38(7) . . ?
N2 Zn1 Br1 110.08(7) . . ?
N1 Zn1 Br1 112.54(7) . . ?
Br2 Zn1 Br1 118.951(19) . . ?
C6 N1 C2 119.6(3) . . ?
C6 N1 Zn1 114.01(19) . . ?
C2 N1 Zn1 126.3(2) . . ?
C7 N2 N3 106.4(3) . . ?
C7 N2 Zn1 113.4(2) . . ?
N3 N2 Zn1 140.0(2) . . ?
N2 N3 C9 110.7(2) . . ?
N2 N3 C14 117.2(3) . . ?
C9 N3 C14 132.0(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 119.9(3) . . ?
N1 C2 C1 117.0(3) . . ?
C3 C2 C1 123.1(3) . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 118.1(3) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
N1 C6 C5 122.6(3) . . ?
N1 C6 C7 114.8(3) . . ?
C5 C6 C7 122.5(3) . . ?
N2 C7 C8 110.2(3) . . ?
N2 C7 C6 117.5(3) . . ?
C8 C7 C6 132.1(3) . . ?
C9 C8 C7 105.9(3) . . ?
C9 C8 H8 127.0 . . ?
C7 C8 H8 127.0 . . ?
N3 C9 C8 106.7(3) . . ?
N3 C9 C10 125.3(3) . . ?
C8 C9 C10 128.0(3) . . ?
C13 C10 C9 111.7(3) . . ?
C13 C10 C12 109.1(3) . . ?
C9 C10 C12 107.7(3) . . ?
C13 C10 C11 110.2(3) . . ?
C9 C10 C11 110.4(3) . . ?
C12 C10 C11 107.7(3) . . ?
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 113.5(3) . . ?
N3 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
N3 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 C16 110.4(3) . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 C17 112.7(4) . . ?
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 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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 0.0(3) . . . . ?
Zn1 N2 N3 C9 -173.5(2) . . . . ?
C7 N2 N3 C14 179.8(3) . . . . ?
Zn1 N2 N3 C14 6.3(5) . . . . ?
C6 N1 C2 C3 -1.8(4) . . . . ?
Zn1 N1 C2 C3 175.4(2) . . . . ?
C6 N1 C2 C1 179.7(3) . . . . ?
Zn1 N1 C2 C1 -3.1(4) . . . . ?
N1 C2 C3 C4 0.6(5) . . . . ?
C1 C2 C3 C4 179.0(3) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C2 N1 C6 C5 1.6(4) . . . . ?
Zn1 N1 C6 C5 -175.9(2) . . . . ?
C2 N1 C6 C7 179.4(3) . . . . ?
Zn1 N1 C6 C7 1.8(3) . . . . ?
C4 C5 C6 N1 -0.1(5) . . . . ?
C4 C5 C6 C7 -177.7(3) . . . . ?
N3 N2 C7 C8 -0.3(3) . . . . ?
Zn1 N2 C7 C8 175.1(2) . . . . ?
N3 N2 C7 C6 -176.0(3) . . . . ?
Zn1 N2 C7 C6 -0.6(3) . . . . ?
N1 C6 C7 N2 -0.8(4) . . . . ?
C5 C6 C7 N2 176.9(3) . . . . ?
N1 C6 C7 C8 -175.4(3) . . . . ?
C5 C6 C7 C8 2.4(5) . . . . ?
N2 C7 C8 C9 0.5(4) . . . . ?
C6 C7 C8 C9 175.3(3) . . . . ?
N2 N3 C9 C8 0.3(3) . . . . ?
C14 N3 C9 C8 -179.4(3) . . . . ?
N2 N3 C9 C10 178.5(3) . . . . ?
C14 N3 C9 C10 -1.2(5) . . . . ?
C7 C8 C9 N3 -0.5(3) . . . . ?
C7 C8 C9 C10 -178.7(3) . . . . ?
N3 C9 C10 C13 56.2(4) . . . . ?
C8 C9 C10 C13 -125.9(4) . . . . ?
N3 C9 C10 C12 176.0(3) . . . . ?
C8 C9 C10 C12 -6.2(5) . . . . ?
N3 C9 C10 C11 -66.7(4) . . . . ?
C8 C9 C10 C11 111.1(4) . . . . ?
N2 N3 C14 C15 73.8(4) . . . . ?
C9 N3 C14 C15 -106.4(4) . . . . ?
N3 C14 C15 C16 172.6(3) . . . . ?
C14 C15 C16 C17 171.1(4) . . . . ?

_refine_diff_density_max         1.238
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.187



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_JK5157_0m
_database_code_depnum_ccdc_archive 'CCDC 2012068'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H39 B Br N5 Zn'
_chemical_formula_weight         553.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8931(6)
_cell_length_b                   11.4206(7)
_cell_length_c                   12.3188(7)
_cell_angle_alpha                83.305(2)
_cell_angle_beta                 63.943(2)
_cell_angle_gamma                73.559(2)
_cell_volume                     1320.42(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9879
_cell_measurement_theta_min      2.4537
_cell_measurement_theta_max      28.3248

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.464
_shelx_estimated_absorpt_T_min   0.439
_shelx_estimated_absorpt_T_max   0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5433
_exptl_absorpt_correction_T_max  0.7457
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            22737
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.156
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             6327
_reflns_number_gt                5117
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+1.1443P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0044(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6327
_refine_ls_number_parameters     303
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.3117(4) 0.1814(3) -0.0324(3) 0.0473(8) Uani 1 1 d . . . . .
H1A H 0.320361 0.123898 -0.090115 0.071 Uiso 1 1 calc R U . . .
H1B H 0.248824 0.162245 0.049471 0.071 Uiso 1 1 calc R U . . .
H1C H 0.405313 0.174562 -0.036338 0.071 Uiso 1 1 calc R U . . .
C2 C 0.2516(3) 0.3087(2) -0.0632(2) 0.0341(6) Uani 1 1 d . . . . .
C3 C 0.2378(3) 0.3373(3) -0.1709(2) 0.0397(6) Uani 1 1 d . . . . .
H3 H 0.263622 0.274309 -0.226874 0.048 Uiso 1 1 calc R U . . .
C4 C 0.1866(3) 0.4572(3) -0.1966(2) 0.0386(6) Uani 1 1 d . . . . .
H4 H 0.175549 0.476969 -0.269416 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1515(3) 0.5486(3) -0.1150(2) 0.0334(6) Uani 1 1 d . . . . .
H5 H 0.116491 0.631783 -0.130885 0.040 Uiso 1 1 calc R U . . .
C6 C 0.1689(3) 0.5154(2) -0.0098(2) 0.0270(5) Uani 1 1 d . . . . .
C7 C 0.1402(3) 0.6041(2) 0.0811(2) 0.0252(5) Uani 1 1 d . . . . .
C8 C 0.1150(3) 0.7306(2) 0.0781(2) 0.0286(5) Uani 1 1 d . . . . .
H8 H 0.106769 0.783074 0.014483 0.034 Uiso 1 1 calc R U . . .
C9 C 0.1044(3) 0.7645(2) 0.1872(2) 0.0258(5) Uani 1 1 d . . . . .
C10 C 0.0825(3) 0.8917(2) 0.2295(2) 0.0303(5) Uani 1 1 d . . . . .
C11 C 0.0564(3) 0.9827(2) 0.1348(3) 0.0418(7) Uani 1 1 d . . . . .
H11A H 0.139997 0.965644 0.057108 0.063 Uiso 1 1 calc R U . . .
H11B H 0.038411 1.066077 0.161147 0.063 Uiso 1 1 calc R U . . .
H11C H -0.025769 0.974488 0.125753 0.063 Uiso 1 1 calc R U . . .
C12 C -0.0471(3) 0.9265(3) 0.3514(3) 0.0405(7) Uani 1 1 d . . . . .
H12A H -0.065763 1.012931 0.369030 0.061 Uiso 1 1 calc R U . . .
H12B H -0.028388 0.876397 0.415423 0.061 Uiso 1 1 calc R U . . .
H12C H -0.129697 0.912347 0.347504 0.061 Uiso 1 1 calc R U . . .
C13 C 0.2170(3) 0.9022(3) 0.2353(3) 0.0475(8) Uani 1 1 d . . . . .
H13A H 0.297427 0.881312 0.156191 0.071 Uiso 1 1 calc R U . . .
H13B H 0.235232 0.845904 0.296138 0.071 Uiso 1 1 calc R U . . .
H13C H 0.204049 0.986002 0.257289 0.071 Uiso 1 1 calc R U . . .
C14 C 0.1046(3) 0.6430(2) 0.3767(2) 0.0331(6) Uani 1 1 d . . . . .
H14A H 0.002524 0.658442 0.431229 0.040 Uiso 1 1 calc R U . . .
H14B H 0.141196 0.704138 0.395840 0.040 Uiso 1 1 calc R U . . .
C15 C 0.1811(3) 0.5157(2) 0.4006(2) 0.0312(5) Uani 1 1 d . . . . .
H15A H 0.144894 0.455290 0.379874 0.037 Uiso 1 1 calc R U . . .
H15B H 0.156066 0.508769 0.488277 0.037 Uiso 1 1 calc R U . . .
C16 C 0.3435(3) 0.4807(3) 0.3317(3) 0.0365(6) Uani 1 1 d . . . . .
H16A H 0.383000 0.506967 0.380609 0.044 Uiso 1 1 calc R U . . .
H16B H 0.369899 0.526954 0.255289 0.044 Uiso 1 1 calc R U . . .
C17 C 0.3455(3) 0.2426(2) 0.4042(2) 0.0281(5) Uani 1 1 d . . . . .
H17 H 0.242785 0.263229 0.422558 0.034 Uiso 1 1 calc R U . . .
C18 C 0.4112(3) 0.1078(2) 0.3625(2) 0.0373(6) Uani 1 1 d . . . . .
H18A H 0.370523 0.055517 0.431775 0.045 Uiso 1 1 calc R U . . .
H18B H 0.383524 0.094819 0.299175 0.045 Uiso 1 1 calc R U . . .
C19 C 0.5727(4) 0.0664(3) 0.3128(3) 0.0479(8) Uani 1 1 d . . . . .
H19A H 0.598882 0.050291 0.381557 0.057 Uiso 1 1 calc R U . . .
H19B H 0.606591 -0.011439 0.268047 0.057 Uiso 1 1 calc R U . . .
C20 C 0.6489(3) 0.1581(3) 0.2290(3) 0.0527(9) Uani 1 1 d . . . . .
H20A H 0.649639 0.153352 0.148963 0.063 Uiso 1 1 calc R U . . .
H20B H 0.748501 0.133539 0.217809 0.063 Uiso 1 1 calc R U . . .
C21 C 0.5845(3) 0.2909(3) 0.2731(3) 0.0459(8) Uani 1 1 d . . . . .
H21 H 0.635640 0.343086 0.207418 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5987(4) 0.3130(4) 0.3881(3) 0.0518(8) Uani 1 1 d . . . . .
H22A H 0.699172 0.280278 0.373491 0.062 Uiso 1 1 calc R U . . .
H22B H 0.573660 0.402209 0.401252 0.062 Uiso 1 1 calc R U . . .
C23 C 0.5076(3) 0.2561(3) 0.5044(3) 0.0444(7) Uani 1 1 d . . . . .
H23A H 0.500783 0.296284 0.574627 0.053 Uiso 1 1 calc R U . . .
H23B H 0.555914 0.168705 0.505522 0.053 Uiso 1 1 calc R U . . .
C24 C 0.3573(3) 0.2666(3) 0.5192(2) 0.0338(6) Uani 1 1 d . . . . .
H24A H 0.298262 0.349759 0.549482 0.041 Uiso 1 1 calc R U . . .
H24B H 0.317109 0.208227 0.581836 0.041 Uiso 1 1 calc R U . . .
B1 B 0.4180(3) 0.3350(3) 0.2995(3) 0.0305(6) Uani 1 1 d . . . . .
N1 N 0.2159(2) 0.39758(19) 0.01625(18) 0.0282(4) Uani 1 1 d . . . . .
N2 N 0.1440(2) 0.56090(18) 0.18580(18) 0.0256(4) Uani 1 1 d . . . . .
N3 N 0.1224(2) 0.65934(18) 0.24977(18) 0.0259(4) Uani 1 1 d . . . . .
N4 N 0.3996(2) 0.3121(2) 0.17997(19) 0.0340(5) Uani 1 1 d D . . . .
H4N H 0.425(3) 0.2320(17) 0.167(3) 0.041 Uiso 1 1 d D U . . .
N5 N 0.4924(3) 0.3615(4) 0.0671(2) 0.0605(9) Uani 1 1 d D . . . .
H5N1 H 0.572(3) 0.346(4) 0.071(4) 0.073 Uiso 1 1 d D U . . .
H5N2 H 0.483(5) 0.360(4) 0.003(3) 0.073 Uiso 1 1 d D U . . .
Zn1 Zn 0.20603(3) 0.37300(2) 0.19064(2) 0.02616(10) Uani 1 1 d . . . . .
Br1 Br 0.02877(3) 0.27240(2) 0.30579(2) 0.03238(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.496(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.347(3) . ?
C2 C3 1.392(4) . ?
C3 C4 1.381(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 N1 1.353(3) . ?
C6 C7 1.468(3) . ?
C7 N2 1.340(3) . ?
C7 C8 1.392(3) . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 N3 1.363(3) . ?
C9 C10 1.520(3) . ?
C10 C13 1.536(4) . ?
C10 C12 1.538(4) . ?
C10 C11 1.538(4) . ?
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 1.484(3) . ?
C14 C15 1.525(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.539(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 B1 1.641(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C24 1.540(3) . ?
C17 C18 1.543(4) . ?
C17 B1 1.631(4) . ?
C17 H17 1.0000 . ?
C18 C19 1.531(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.529(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.531(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.548(5) . ?
C21 B1 1.628(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.536(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.536(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
B1 N4 1.630(4) . ?
N1 Zn1 2.092(2) . ?
N2 N3 1.354(3) . ?
N2 Zn1 2.061(2) . ?
N4 N5 1.476(3) . ?
N4 Zn1 1.973(2) . ?
N4 H4N 0.890(18) . ?
N5 H5N1 0.856(19) . ?
N5 H5N2 0.846(18) . ?
Zn1 Br1 2.3516(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 120.3(3) . . ?
N1 C2 C1 117.0(2) . . ?
C3 C2 C1 122.6(2) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 118.2(3) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
N1 C6 C5 122.1(2) . . ?
N1 C6 C7 114.6(2) . . ?
C5 C6 C7 123.2(2) . . ?
N2 C7 C8 110.5(2) . . ?
N2 C7 C6 117.9(2) . . ?
C8 C7 C6 131.5(2) . . ?
C9 C8 C7 105.8(2) . . ?
C9 C8 H8 127.1 . . ?
C7 C8 H8 127.1 . . ?
N3 C9 C8 106.4(2) . . ?
N3 C9 C10 125.6(2) . . ?
C8 C9 C10 128.0(2) . . ?
C9 C10 C13 110.1(2) . . ?
C9 C10 C12 112.3(2) . . ?
C13 C10 C12 111.1(2) . . ?
C9 C10 C11 107.6(2) . . ?
C13 C10 C11 107.8(2) . . ?
C12 C10 C11 107.8(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 112.9(2) . . ?
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 . . ?
C14 C15 C16 116.0(2) . . ?
C14 C15 H15A 108.3 . . ?
C16 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
C16 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 B1 115.4(2) . . ?
C15 C16 H16A 108.4 . . ?
B1 C16 H16A 108.4 . . ?
C15 C16 H16B 108.4 . . ?
B1 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C24 C17 C18 112.6(2) . . ?
C24 C17 B1 108.2(2) . . ?
C18 C17 B1 112.0(2) . . ?
C24 C17 H17 107.9 . . ?
C18 C17 H17 107.9 . . ?
B1 C17 H17 107.9 . . ?
C19 C18 C17 114.7(3) . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 114.5(2) . . ?
C20 C19 H19A 108.6 . . ?
C18 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 C21 115.1(3) . . ?
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 113.0(3) . . ?
C20 C21 B1 111.0(3) . . ?
C22 C21 B1 108.9(3) . . ?
C20 C21 H21 107.9 . . ?
C22 C21 H21 107.9 . . ?
B1 C21 H21 107.9 . . ?
C23 C22 C21 115.6(3) . . ?
C23 C22 H22A 108.4 . . ?
C21 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C21 C22 H22B 108.4 . . ?
H22A C22 H22B 107.4 . . ?
C22 C23 C24 114.4(2) . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 C17 115.7(2) . . ?
C23 C24 H24A 108.4 . . ?
C17 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
C17 C24 H24B 108.4 . . ?
H24A C24 H24B 107.4 . . ?
C21 B1 N4 110.0(2) . . ?
C21 B1 C17 104.0(2) . . ?
N4 B1 C17 107.7(2) . . ?
C21 B1 C16 114.9(3) . . ?
N4 B1 C16 105.1(2) . . ?
C17 B1 C16 115.0(2) . . ?
C2 N1 C6 119.8(2) . . ?
C2 N1 Zn1 126.32(18) . . ?
C6 N1 Zn1 113.59(15) . . ?
C7 N2 N3 106.10(19) . . ?
C7 N2 Zn1 113.49(15) . . ?
N3 N2 Zn1 139.67(15) . . ?
N2 N3 C9 111.21(19) . . ?
N2 N3 C14 119.11(19) . . ?
C9 N3 C14 129.2(2) . . ?
N5 N4 B1 114.7(2) . . ?
N5 N4 Zn1 106.34(16) . . ?
B1 N4 Zn1 115.67(16) . . ?
N5 N4 H4N 105(2) . . ?
B1 N4 H4N 108(2) . . ?
Zn1 N4 H4N 107(2) . . ?
N4 N5 H5N1 105(3) . . ?
N4 N5 H5N2 120(3) . . ?
H5N1 N5 H5N2 125(4) . . ?
N4 Zn1 N2 112.23(9) . . ?
N4 Zn1 N1 109.30(9) . . ?
N2 Zn1 N1 79.79(8) . . ?
N4 Zn1 Br1 121.67(7) . . ?
N2 Zn1 Br1 117.07(6) . . ?
N1 Zn1 Br1 108.28(6) . . ?

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 -0.3(4) . . . . ?
C1 C2 C3 C4 -177.5(3) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 N1 -1.3(4) . . . . ?
C4 C5 C6 C7 177.8(2) . . . . ?
N1 C6 C7 N2 -8.9(3) . . . . ?
C5 C6 C7 N2 172.0(2) . . . . ?
N1 C6 C7 C8 167.4(3) . . . . ?
C5 C6 C7 C8 -11.7(4) . . . . ?
N2 C7 C8 C9 0.5(3) . . . . ?
C6 C7 C8 C9 -176.0(3) . . . . ?
C7 C8 C9 N3 -0.4(3) . . . . ?
C7 C8 C9 C10 177.6(2) . . . . ?
N3 C9 C10 C13 66.8(3) . . . . ?
C8 C9 C10 C13 -110.8(3) . . . . ?
N3 C9 C10 C12 -57.6(3) . . . . ?
C8 C9 C10 C12 124.8(3) . . . . ?
N3 C9 C10 C11 -176.0(2) . . . . ?
C8 C9 C10 C11 6.4(4) . . . . ?
N3 C14 C15 C16 64.2(3) . . . . ?
C14 C15 C16 B1 -149.6(2) . . . . ?
C24 C17 C18 C19 -69.6(3) . . . . ?
B1 C17 C18 C19 52.6(3) . . . . ?
C17 C18 C19 C20 -42.7(4) . . . . ?
C18 C19 C20 C21 44.5(4) . . . . ?
C19 C20 C21 C22 67.1(4) . . . . ?
C19 C20 C21 B1 -55.5(3) . . . . ?
C20 C21 C22 C23 -69.9(4) . . . . ?
B1 C21 C22 C23 53.9(4) . . . . ?
C21 C22 C23 C24 -40.6(4) . . . . ?
C22 C23 C24 C17 41.8(4) . . . . ?
C18 C17 C24 C23 68.6(3) . . . . ?
B1 C17 C24 C23 -55.7(3) . . . . ?
C20 C21 B1 N4 -54.7(3) . . . . ?
C22 C21 B1 N4 -179.7(2) . . . . ?
C20 C21 B1 C17 60.4(3) . . . . ?
C22 C21 B1 C17 -64.6(3) . . . . ?
C20 C21 B1 C16 -173.0(2) . . . . ?
C22 C21 B1 C16 61.9(3) . . . . ?
C24 C17 B1 C21 65.4(3) . . . . ?
C18 C17 B1 C21 -59.3(3) . . . . ?
C24 C17 B1 N4 -177.9(2) . . . . ?
C18 C17 B1 N4 57.4(3) . . . . ?
C24 C17 B1 C16 -61.1(3) . . . . ?
C18 C17 B1 C16 174.2(2) . . . . ?
C15 C16 B1 C21 -158.6(2) . . . . ?
C15 C16 B1 N4 80.4(3) . . . . ?
C15 C16 B1 C17 -37.9(3) . . . . ?
C3 C2 N1 C6 -1.2(4) . . . . ?
C1 C2 N1 C6 176.1(3) . . . . ?
C3 C2 N1 Zn1 172.4(2) . . . . ?
C1 C2 N1 Zn1 -10.3(4) . . . . ?
C5 C6 N1 C2 2.1(4) . . . . ?
C7 C6 N1 C2 -177.1(2) . . . . ?
C5 C6 N1 Zn1 -172.3(2) . . . . ?
C7 C6 N1 Zn1 8.5(3) . . . . ?
C8 C7 N2 N3 -0.5(3) . . . . ?
C6 C7 N2 N3 176.6(2) . . . . ?
C8 C7 N2 Zn1 -172.59(16) . . . . ?
C6 C7 N2 Zn1 4.5(3) . . . . ?
C7 N2 N3 C9 0.2(3) . . . . ?
Zn1 N2 N3 C9 169.0(2) . . . . ?
C7 N2 N3 C14 173.2(2) . . . . ?
Zn1 N2 N3 C14 -17.9(4) . . . . ?
C8 C9 N3 N2 0.1(3) . . . . ?
C10 C9 N3 N2 -177.9(2) . . . . ?
C8 C9 N3 C14 -172.0(2) . . . . ?
C10 C9 N3 C14 9.9(4) . . . . ?
C15 C14 N3 N2 28.1(3) . . . . ?
C15 C14 N3 C9 -160.3(2) . . . . ?
C21 B1 N4 N5 -50.7(3) . . . . ?
C17 B1 N4 N5 -163.5(2) . . . . ?
C16 B1 N4 N5 73.4(3) . . . . ?
C21 B1 N4 Zn1 -175.07(19) . . . . ?
C17 B1 N4 Zn1 72.2(2) . . . . ?
C16 B1 N4 Zn1 -50.9(2) . . . . ?

_refine_diff_density_max         1.152
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.076



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_JK2519_0m
_database_code_depnum_ccdc_archive 'CCDC 2012070'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H38 B Br2 N3 Zn'
_chemical_formula_weight         616.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.0468(16)
_cell_length_b                   11.2801(7)
_cell_length_c                   16.7588(17)
_cell_angle_alpha                90
_cell_angle_beta                 103.198(2)
_cell_angle_gamma                90
_cell_volume                     2769.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.4974
_cell_measurement_theta_max      30.4944

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    3.790
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4692
_exptl_absorpt_correction_T_max  0.7461
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            25468
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.195
_diffrn_reflns_theta_max         30.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             7432
_reflns_number_gt                5650
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev988 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The 9-BBN fragment is disordered. The two disordered moieties were 
restrained to have similar geometries. Uij components of ADPs for 
disordered atoms closer to each other than 2.0 Angstrom were restrained 
to be similar. Subject to these conditions the occupancy ratio refined 
to 0.749(4) to 0.251(4). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+1.9415P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7432
_refine_ls_number_parameters     366
_refine_ls_number_restraints     341
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
N1 N 0.40868(15) 0.64378(19) 0.16927(12) 0.0256(4) Uani 1 1 d . . . . .
N2 N 0.33821(16) 0.8535(2) 0.11845(12) 0.0270(4) Uani 1 1 d . . . . .
N3 N 0.30782(16) 0.96615(19) 0.10724(13) 0.0270(4) Uani 1 1 d . . . . .
Zn1 Zn 0.38988(2) 0.72404(3) 0.05505(2) 0.02886(9) Uani 1 1 d . . . . .
Br1 Br 0.52883(2) 0.79002(3) 0.02893(2) 0.03656(9) Uani 1 1 d . . . . .
Br2 Br 0.28111(2) 0.62882(3) -0.04743(2) 0.04497(10) Uani 1 1 d . . . . .
C1 C 0.4675(2) 0.4640(2) 0.12081(16) 0.0343(6) Uani 1 1 d . . . . .
H1A H 0.414156 0.455861 0.075040 0.052 Uiso 1 1 calc R U . . .
H1B H 0.488693 0.385217 0.141433 0.052 Uiso 1 1 calc R U . . .
H1C H 0.516429 0.504928 0.101971 0.052 Uiso 1 1 calc R U . . .
C2 C 0.44189(18) 0.5346(2) 0.18832(15) 0.0271(5) Uani 1 1 d . . . . .
C3 C 0.45113(19) 0.4905(2) 0.26761(16) 0.0291(5) Uani 1 1 d . . . . .
H3 H 0.473645 0.412536 0.280648 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4274(2) 0.5608(2) 0.32720(15) 0.0303(6) Uani 1 1 d . . . . .
H4 H 0.434174 0.531730 0.381462 0.036 Uiso 1 1 calc R U . . .
C5 C 0.39363(19) 0.6738(2) 0.30708(15) 0.0291(5) Uani 1 1 d . . . . .
H5 H 0.377390 0.723498 0.347248 0.035 Uiso 1 1 calc R U . . .
C6 C 0.38401(18) 0.7129(2) 0.22701(14) 0.0236(5) Uani 1 1 d . . . . .
C7 C 0.34727(18) 0.8289(2) 0.19823(14) 0.0258(5) Uani 1 1 d . . . . .
C8 C 0.32126(18) 0.9271(2) 0.23826(15) 0.0271(5) Uani 1 1 d . . . . .
H8 H 0.320657 0.932907 0.294687 0.033 Uiso 1 1 calc R U . . .
C9 C 0.29646(18) 1.0143(2) 0.17904(15) 0.0268(5) Uani 1 1 d . . . . .
C10 C 0.2664(2) 1.1406(3) 0.18948(18) 0.0347(6) Uani 1 1 d . . . . .
C11 C 0.2690(3) 1.1604(3) 0.2807(2) 0.0478(8) Uani 1 1 d . . . . .
H11A H 0.251389 1.242344 0.289063 0.072 Uiso 1 1 calc R U . . .
H11B H 0.330900 1.145752 0.313187 0.072 Uiso 1 1 calc R U . . .
H11C H 0.226310 1.105853 0.297991 0.072 Uiso 1 1 calc R U . . .
C12 C 0.3337(3) 1.2293(3) 0.1658(2) 0.0475(8) Uani 1 1 d . . . . .
H12A H 0.332861 1.220664 0.107423 0.071 Uiso 1 1 calc R U . . .
H12B H 0.395438 1.213393 0.198371 0.071 Uiso 1 1 calc R U . . .
H12C H 0.315840 1.310209 0.176492 0.071 Uiso 1 1 calc R U . . .
C13 C 0.1694(2) 1.1619(3) 0.1400(2) 0.0505(8) Uani 1 1 d . . . . .
H13A H 0.168414 1.159167 0.081378 0.076 Uiso 1 1 calc R U . . .
H13B H 0.148362 1.239853 0.153832 0.076 Uiso 1 1 calc R U . . .
H13C H 0.128947 1.100319 0.153035 0.076 Uiso 1 1 calc R U . . .
C14 C 0.2814(2) 1.0063(3) 0.02141(16) 0.0329(6) Uani 1 1 d . . . . .
H14A H 0.329800 0.984357 -0.007178 0.040 Uiso 1 1 calc R U . . .
H14B H 0.275561 1.093715 0.020034 0.040 Uiso 1 1 calc R U . . .
C15 C 0.1910(2) 0.9509(3) -0.02322(17) 0.0392(7) Uani 1 1 d . . . . .
H15A H 0.191415 0.865562 -0.009266 0.047 Uiso 1 1 calc R U . . .
H15B H 0.140574 0.988785 -0.003680 0.047 Uiso 1 1 calc R U . . .
C16 C 0.1731(2) 0.9639(3) -0.11596(18) 0.0416(7) Uani 1 1 d . . . . .
H16A H 0.175514 1.049020 -0.129794 0.050 Uiso 1 1 calc R U . . .
H16B H 0.222070 0.922843 -0.135796 0.050 Uiso 1 1 calc R U . . .
C17 C 0.0813(3) 0.9137(4) -0.1601(2) 0.0583(10) Uani 1 1 d . . . . .
H17A H 0.033443 0.967990 -0.149846 0.070 Uiso 1 1 calc R U . A 1
H17B H 0.073075 0.837111 -0.133863 0.070 Uiso 1 1 calc R U . A 1
B1 B 0.0624(2) 0.8920(4) -0.2551(2) 0.0412(7) Uani 0.749(4) 1 d D U P B 1
C18 C 0.1360(3) 0.8316(4) -0.2939(3) 0.0446(9) Uani 0.749(4) 1 d D U P B 1
H18 H 0.187734 0.802254 -0.249779 0.054 Uiso 0.749(4) 1 calc R U P B 1
C19 C 0.0929(7) 0.7262(8) -0.3509(6) 0.0626(17) Uani 0.749(4) 1 d D U P B 1
H19A H 0.137432 0.701078 -0.382821 0.075 Uiso 0.749(4) 1 calc R U P B 1
H19B H 0.084661 0.658699 -0.315481 0.075 Uiso 0.749(4) 1 calc R U P B 1
C20 C 0.0052(4) 0.7485(6) -0.4086(4) 0.0722(15) Uani 0.749(4) 1 d D U P B 1
H20A H -0.023909 0.670876 -0.425288 0.087 Uiso 0.749(4) 1 calc R U P B 1
H20B H 0.018065 0.785632 -0.458295 0.087 Uiso 0.749(4) 1 calc R U P B 1
C21 C -0.0631(7) 0.8250(7) -0.3796(6) 0.0592(15) Uani 0.749(4) 1 d D U P B 1
H21A H -0.100154 0.773212 -0.352203 0.071 Uiso 0.749(4) 1 calc R U P B 1
H21B H -0.104868 0.859440 -0.428425 0.071 Uiso 0.749(4) 1 calc R U P B 1
C22 C -0.0246(3) 0.9288(4) -0.3197(3) 0.0461(9) Uani 0.749(4) 1 d D U P B 1
H22 H -0.072544 0.956511 -0.291289 0.055 Uiso 0.749(4) 1 calc R U P B 1
C23 C 0.0124(5) 1.0352(8) -0.3600(4) 0.0538(15) Uani 0.749(4) 1 d D U P B 1
H23A H 0.031848 1.097720 -0.318252 0.065 Uiso 0.749(4) 1 calc R U P B 1
H23B H -0.037625 1.068036 -0.403294 0.065 Uiso 0.749(4) 1 calc R U P B 1
C24 C 0.0941(4) 1.0034(5) -0.3985(3) 0.0528(11) Uani 0.749(4) 1 d D U P B 1
H24A H 0.071299 0.955420 -0.448446 0.063 Uiso 0.749(4) 1 calc R U P B 1
H24B H 0.119837 1.077618 -0.415413 0.063 Uiso 0.749(4) 1 calc R U P B 1
C25 C 0.1690(6) 0.9360(9) -0.3418(7) 0.0534(14) Uani 0.749(4) 1 d D U P B 1
H25A H 0.204635 0.992259 -0.301546 0.064 Uiso 0.749(4) 1 calc R U P B 1
H25B H 0.210682 0.903446 -0.374323 0.064 Uiso 0.749(4) 1 calc R U P B 1
B1B B 0.0624(2) 0.8920(4) -0.2551(2) 0.0412(7) Uani 0.251(4) 1 d D U P B 2
C18B C 0.0120(9) 0.7929(12) -0.3137(8) 0.0538(18) Uani 0.251(4) 1 d D U P B 2
H18B H -0.015260 0.732797 -0.282472 0.065 Uiso 0.251(4) 1 calc R U P B 2
C19B C -0.063(2) 0.8465(18) -0.3865(19) 0.058(3) Uani 0.251(4) 1 d D U P B 2
H19C H -0.048922 0.823334 -0.439034 0.070 Uiso 0.251(4) 1 calc R U P B 2
H19D H -0.123114 0.810634 -0.384921 0.070 Uiso 0.251(4) 1 calc R U P B 2
C20B C -0.0725(9) 0.9767(14) -0.3849(9) 0.057(2) Uani 0.251(4) 1 d D U P B 2
H20C H -0.097427 0.999384 -0.337241 0.069 Uiso 0.251(4) 1 calc R U P B 2
H20D H -0.116576 1.002667 -0.435103 0.069 Uiso 0.251(4) 1 calc R U P B 2
C21B C 0.0168(14) 1.041(2) -0.3795(13) 0.051(3) Uani 0.251(4) 1 d D U P B 2
H21C H 0.007001 1.126635 -0.373997 0.062 Uiso 0.251(4) 1 calc R U P B 2
H21D H 0.036924 1.027798 -0.431073 0.062 Uiso 0.251(4) 1 calc R U P B 2
C22B C 0.0930(9) 0.9992(12) -0.3071(7) 0.0497(18) Uani 0.251(4) 1 d D U P B 2
H22B H 0.115860 1.067642 -0.270103 0.060 Uiso 0.251(4) 1 calc R U P B 2
C23B C 0.1727(18) 0.940(2) -0.336(2) 0.053(3) Uani 0.251(4) 1 d D U P B 2
H23C H 0.220216 0.916152 -0.287324 0.064 Uiso 0.251(4) 1 calc R U P B 2
H23D H 0.200188 0.998464 -0.367270 0.064 Uiso 0.251(4) 1 calc R U P B 2
C24B C 0.1404(10) 0.8282(14) -0.3910(9) 0.054(2) Uani 0.251(4) 1 d D U P B 2
H24C H 0.094277 0.851419 -0.440730 0.065 Uiso 0.251(4) 1 calc R U P B 2
H24D H 0.192869 0.791787 -0.408290 0.065 Uiso 0.251(4) 1 calc R U P B 2
C25B C 0.0991(18) 0.740(2) -0.3404(18) 0.058(3) Uani 0.251(4) 1 d D U P B 2
H25C H 0.145772 0.717827 -0.290729 0.070 Uiso 0.251(4) 1 calc R U P B 2
H25D H 0.081180 0.666862 -0.372968 0.070 Uiso 0.251(4) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N1 C2 1.340(3) . ?
N1 C6 1.358(3) . ?
N1 Zn1 2.078(2) . ?
N2 C7 1.342(3) . ?
N2 N3 1.349(3) . ?
N2 Zn1 2.060(2) . ?
N3 C9 1.366(3) . ?
N3 C14 1.473(3) . ?
Zn1 Br2 2.3448(5) . ?
Zn1 Br1 2.3527(5) . ?
C1 C2 1.504(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.396(3) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.459(4) . ?
C7 C8 1.396(3) . ?
C8 C9 1.387(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.517(4) . ?
C10 C13 1.524(5) . ?
C10 C11 1.537(4) . ?
C10 C12 1.539(4) . ?
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 1.528(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.523(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.519(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 B1B 1.572(5) . ?
C17 B1 1.572(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
B1 C22 1.553(6) . ?
B1 C18 1.562(5) . ?
C18 C25 1.569(12) . ?
C18 C19 1.569(9) . ?
C18 H18 1.0000 . ?
C19 C20 1.469(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.506(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.565(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.542(9) . ?
C22 H22 1.0000 . ?
C23 C24 1.555(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.504(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
B1B C18B 1.565(12) . ?
B1B C22B 1.617(12) . ?
C18B C19B 1.584(18) . ?
C18B C25B 1.59(2) . ?
C18B H18B 1.0000 . ?
C19B C20B 1.476(19) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.51(2) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22B 1.539(17) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.542(19) . ?
C22B H22B 1.0000 . ?
C23B C24B 1.58(2) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.53(2) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?

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 N1 C6 120.3(2) . . ?
C2 N1 Zn1 125.80(16) . . ?
C6 N1 Zn1 113.86(17) . . ?
C7 N2 N3 106.71(19) . . ?
C7 N2 Zn1 113.76(17) . . ?
N3 N2 Zn1 138.76(15) . . ?
N2 N3 C9 111.0(2) . . ?
N2 N3 C14 115.6(2) . . ?
C9 N3 C14 132.6(2) . . ?
N2 Zn1 N1 79.73(8) . . ?
N2 Zn1 Br2 114.84(7) . . ?
N1 Zn1 Br2 113.62(6) . . ?
N2 Zn1 Br1 109.13(6) . . ?
N1 Zn1 Br1 111.68(6) . . ?
Br2 Zn1 Br1 120.660(16) . . ?
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 120.3(2) . . ?
N1 C2 C1 116.9(2) . . ?
C3 C2 C1 122.7(2) . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 118.6(2) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
N1 C6 C5 121.4(2) . . ?
N1 C6 C7 115.1(2) . . ?
C5 C6 C7 123.5(2) . . ?
N2 C7 C8 109.8(2) . . ?
N2 C7 C6 117.3(2) . . ?
C8 C7 C6 132.8(2) . . ?
C9 C8 C7 106.2(2) . . ?
C9 C8 H8 126.9 . . ?
C7 C8 H8 126.9 . . ?
N3 C9 C8 106.3(2) . . ?
N3 C9 C10 125.2(2) . . ?
C8 C9 C10 128.5(2) . . ?
C9 C10 C13 111.0(3) . . ?
C9 C10 C11 108.1(2) . . ?
C13 C10 C11 108.8(3) . . ?
C9 C10 C12 110.4(2) . . ?
C13 C10 C12 111.3(3) . . ?
C11 C10 C12 107.1(3) . . ?
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 111.3(2) . . ?
N3 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
N3 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 113.0(2) . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 113.0(3) . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 B1B 119.0(3) . . ?
C16 C17 B1 119.0(3) . . ?
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 . . ?
C22 B1 C18 113.1(3) . . ?
C22 B1 C17 126.3(3) . . ?
C18 B1 C17 120.5(3) . . ?
B1 C18 C25 102.9(4) . . ?
B1 C18 C19 110.5(5) . . ?
C25 C18 C19 113.1(5) . . ?
B1 C18 H18 110.0 . . ?
C25 C18 H18 110.0 . . ?
C19 C18 H18 110.0 . . ?
C20 C19 C18 117.1(7) . . ?
C20 C19 H19A 108.0 . . ?
C18 C19 H19A 108.0 . . ?
C20 C19 H19B 108.0 . . ?
C18 C19 H19B 108.0 . . ?
H19A C19 H19B 107.3 . . ?
C19 C20 C21 117.5(6) . . ?
C19 C20 H20A 107.9 . . ?
C21 C20 H20A 107.9 . . ?
C19 C20 H20B 107.9 . . ?
C21 C20 H20B 107.9 . . ?
H20A C20 H20B 107.2 . . ?
C20 C21 C22 117.2(7) . . ?
C20 C21 H21A 108.0 . . ?
C22 C21 H21A 108.0 . . ?
C20 C21 H21B 108.0 . . ?
C22 C21 H21B 108.0 . . ?
H21A C21 H21B 107.2 . . ?
C23 C22 B1 100.5(4) . . ?
C23 C22 C21 114.7(5) . . ?
B1 C22 C21 112.1(5) . . ?
C23 C22 H22 109.7 . . ?
B1 C22 H22 109.7 . . ?
C21 C22 H22 109.7 . . ?
C22 C23 C24 113.7(6) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 113.8(5) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C18 115.0(6) . . ?
C24 C25 H25A 108.5 . . ?
C18 C25 H25A 108.5 . . ?
C24 C25 H25B 108.5 . . ?
C18 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C18B B1B C17 134.2(6) . . ?
C18B B1B C22B 110.7(7) . . ?
C17 B1B C22B 114.9(5) . . ?
B1B C18B C19B 111.7(12) . . ?
B1B C18B C25B 97.6(12) . . ?
C19B C18B C25B 114.7(18) . . ?
B1B C18B H18B 110.7 . . ?
C19B C18B H18B 110.7 . . ?
C25B C18B H18B 110.7 . . ?
C20B C19B C18B 114.7(16) . . ?
C20B C19B H19C 108.6 . . ?
C18B C19B H19C 108.6 . . ?
C20B C19B H19D 108.6 . . ?
C18B C19B H19D 108.6 . . ?
H19C C19B H19D 107.6 . . ?
C19B C20B C21B 113.1(17) . . ?
C19B C20B H20C 109.0 . . ?
C21B C20B H20C 109.0 . . ?
C19B C20B H20D 109.0 . . ?
C21B C20B H20D 109.0 . . ?
H20C C20B H20D 107.8 . . ?
C20B C21B C22B 113.3(14) . . ?
C20B C21B H21C 108.9 . . ?
C22B C21B H21C 108.9 . . ?
C20B C21B H21D 108.9 . . ?
C22B C21B H21D 108.9 . . ?
H21C C21B H21D 107.7 . . ?
C21B C22B C23B 112.1(17) . . ?
C21B C22B B1B 113.5(11) . . ?
C23B C22B B1B 100.5(15) . . ?
C21B C22B H22B 110.1 . . ?
C23B C22B H22B 110.1 . . ?
B1B C22B H22B 110.1 . . ?
C22B C23B C24B 111.8(17) . . ?
C22B C23B H23C 109.2 . . ?
C24B C23B H23C 109.2 . . ?
C22B C23B H23D 109.2 . . ?
C24B C23B H23D 109.2 . . ?
H23C C23B H23D 107.9 . . ?
C25B C24B C23B 107.9(15) . . ?
C25B C24B H24C 110.1 . . ?
C23B C24B H24C 110.1 . . ?
C25B C24B H24D 110.1 . . ?
C23B C24B H24D 110.1 . . ?
H24C C24B H24D 108.4 . . ?
C24B C25B C18B 112.0(16) . . ?
C24B C25B H25C 109.2 . . ?
C18B C25B H25C 109.2 . . ?
C24B C25B H25D 109.2 . . ?
C18B C25B H25D 109.2 . . ?
H25C C25B H25D 107.9 . . ?

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 -0.5(3) . . . . ?
Zn1 N2 N3 C9 -169.2(2) . . . . ?
C7 N2 N3 C14 -172.2(2) . . . . ?
Zn1 N2 N3 C14 19.1(4) . . . . ?
C6 N1 C2 C3 0.3(4) . . . . ?
Zn1 N1 C2 C3 -179.9(2) . . . . ?
C6 N1 C2 C1 180.0(2) . . . . ?
Zn1 N1 C2 C1 -0.2(3) . . . . ?
N1 C2 C3 C4 -1.2(4) . . . . ?
C1 C2 C3 C4 179.1(3) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C2 N1 C6 C5 1.0(4) . . . . ?
Zn1 N1 C6 C5 -178.8(2) . . . . ?
C2 N1 C6 C7 -178.9(2) . . . . ?
Zn1 N1 C6 C7 1.2(3) . . . . ?
C4 C5 C6 N1 -1.4(4) . . . . ?
C4 C5 C6 C7 178.5(3) . . . . ?
N3 N2 C7 C8 0.7(3) . . . . ?
Zn1 N2 C7 C8 172.55(18) . . . . ?
N3 N2 C7 C6 -177.0(2) . . . . ?
Zn1 N2 C7 C6 -5.1(3) . . . . ?
N1 C6 C7 N2 2.6(4) . . . . ?
C5 C6 C7 N2 -177.3(3) . . . . ?
N1 C6 C7 C8 -174.4(3) . . . . ?
C5 C6 C7 C8 5.7(5) . . . . ?
N2 C7 C8 C9 -0.6(3) . . . . ?
C6 C7 C8 C9 176.6(3) . . . . ?
N2 N3 C9 C8 0.1(3) . . . . ?
C14 N3 C9 C8 169.9(3) . . . . ?
N2 N3 C9 C10 177.8(2) . . . . ?
C14 N3 C9 C10 -12.5(5) . . . . ?
C7 C8 C9 N3 0.3(3) . . . . ?
C7 C8 C9 C10 -177.3(3) . . . . ?
N3 C9 C10 C13 64.7(3) . . . . ?
C8 C9 C10 C13 -118.2(3) . . . . ?
N3 C9 C10 C11 -176.1(3) . . . . ?
C8 C9 C10 C11 1.1(4) . . . . ?
N3 C9 C10 C12 -59.2(4) . . . . ?
C8 C9 C10 C12 117.9(3) . . . . ?
N2 N3 C14 C15 73.5(3) . . . . ?
C9 N3 C14 C15 -96.0(4) . . . . ?
N3 C14 C15 C16 -165.3(3) . . . . ?
C14 C15 C16 C17 -177.4(3) . . . . ?
C15 C16 C17 B1B -165.3(3) . . . . ?
C15 C16 C17 B1 -165.3(3) . . . . ?
C16 C17 B1 C22 -133.0(4) . . . . ?
C16 C17 B1 C18 44.9(6) . . . . ?
C22 B1 C18 C25 68.5(6) . . . . ?
C17 B1 C18 C25 -109.7(6) . . . . ?
C22 B1 C18 C19 -52.6(6) . . . . ?
C17 B1 C18 C19 129.3(5) . . . . ?
B1 C18 C19 C20 46.4(8) . . . . ?
C25 C18 C19 C20 -68.3(10) . . . . ?
C18 C19 C20 C21 -37.8(11) . . . . ?
C19 C20 C21 C22 34.4(11) . . . . ?
C18 B1 C22 C23 -72.3(5) . . . . ?
C17 B1 C22 C23 105.8(5) . . . . ?
C18 B1 C22 C21 50.0(7) . . . . ?
C17 B1 C22 C21 -131.9(6) . . . . ?
C20 C21 C22 C23 73.6(8) . . . . ?
C20 C21 C22 B1 -40.2(9) . . . . ?
B1 C22 C23 C24 58.8(5) . . . . ?
C21 C22 C23 C24 -61.7(8) . . . . ?
C22 C23 C24 C25 -50.0(8) . . . . ?
C23 C24 C25 C18 45.2(9) . . . . ?
B1 C18 C25 C24 -51.3(7) . . . . ?
C19 C18 C25 C24 67.9(8) . . . . ?
C16 C17 B1B C18B 141.4(8) . . . . ?
C16 C17 B1B C22B -45.1(7) . . . . ?
C17 B1B C18B C19B 126.3(18) . . . . ?
C22B B1B C18B C19B -47.4(19) . . . . ?
C17 B1B C18B C25B -113.2(12) . . . . ?
C22B B1B C18B C25B 73.1(13) . . . . ?
B1B C18B C19B C20B -1(3) . . . . ?
C25B C18B C19B C20B -110(3) . . . . ?
C18B C19B C20B C21B 53(3) . . . . ?
C19B C20B C21B C22B -54(3) . . . . ?
C20B C21B C22B C23B 116(2) . . . . ?
C20B C21B C22B B1B 3(2) . . . . ?
C18B B1B C22B C21B 46.8(16) . . . . ?
C17 B1B C22B C21B -128.1(14) . . . . ?
C18B B1B C22B C23B -73.0(14) . . . . ?
C17 B1B C22B C23B 112.0(13) . . . . ?
C21B C22B C23B C24B -60(3) . . . . ?
B1B C22B C23B C24B 61(2) . . . . ?
C22B C23B C24B C25B -59(3) . . . . ?
C23B C24B C25B C18B 62(2) . . . . ?
B1B C18B C25B C24B -66.5(19) . . . . ?
C19B C18B C25B C24B 52(3) . . . . ?

_refine_diff_density_max         0.794
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.096



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ML_141_0m
_database_code_depnum_ccdc_archive 'CCDC 2012065'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H34 B Br2 N3 Zn'
_chemical_formula_weight         588.53

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0034(9)
_cell_length_b                   13.5104(10)
_cell_length_c                   15.0119(14)
_cell_angle_alpha                86.957(3)
_cell_angle_beta                 87.514(4)
_cell_angle_gamma                73.838(4)
_cell_volume                     2528.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.7210
_cell_measurement_theta_max      28.3326

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    4.147
_shelx_estimated_absorpt_T_min   0.615
_shelx_estimated_absorpt_T_max   0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5527
_exptl_absorpt_correction_T_max  0.7457
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            47737
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.290
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             12294
_reflns_number_gt                9973
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+5.0524P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12294
_refine_ls_number_parameters     549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
B1 B 0.5000(3) 0.2386(3) 0.5719(3) 0.0307(7) Uani 1 1 d . . . . .
N1A N 0.6760(2) -0.1756(2) -0.06029(17) 0.0281(5) Uani 1 1 d . . . . .
B1A B 0.9011(3) 0.0718(3) 0.2144(2) 0.0289(7) Uani 1 1 d . . . . .
Br1A Br 0.69632(3) -0.17094(3) 0.17766(2) 0.03534(8) Uani 1 1 d . . . . .
Zn1A Zn 0.77855(3) -0.15637(3) 0.03526(3) 0.02911(9) Uani 1 1 d . . . . .
C1A C 0.7270(3) -0.3618(3) -0.0380(3) 0.0429(8) Uani 1 1 d . . . . .
H1AA H 0.705747 -0.421117 -0.057497 0.064 Uiso 1 1 calc R U . . .
H1AB H 0.714711 -0.356424 0.026679 0.064 Uiso 1 1 calc R U . . .
H1AC H 0.803149 -0.370903 -0.052692 0.064 Uiso 1 1 calc R U . . .
N2A N 0.7285(2) -0.00738(19) -0.01778(17) 0.0266(5) Uani 1 1 d . . . . .
Br2A Br 0.95854(3) -0.24967(3) 0.01821(3) 0.04266(10) Uani 1 1 d . . . . .
C2A C 0.6619(3) -0.2653(3) -0.0845(2) 0.0331(7) Uani 1 1 d . . . . .
N3A N 0.73966(19) 0.08760(19) -0.00560(17) 0.0254(5) Uani 1 1 d . . . . .
C3A C 0.5905(3) -0.2661(3) -0.1503(2) 0.0402(8) Uani 1 1 d . . . . .
H3A H 0.582806 -0.329855 -0.168626 0.048 Uiso 1 1 calc R U . . .
C4A C 0.5305(3) -0.1742(3) -0.1891(3) 0.0441(9) Uani 1 1 d . . . . .
H4A H 0.480577 -0.174577 -0.233382 0.053 Uiso 1 1 calc R U . . .
C5A C 0.5436(3) -0.0816(3) -0.1632(2) 0.0381(8) Uani 1 1 d . . . . .
H5A H 0.502506 -0.017473 -0.188348 0.046 Uiso 1 1 calc R U . . .
C6A C 0.6189(3) -0.0858(2) -0.0994(2) 0.0295(6) Uani 1 1 d . . . . .
C7A C 0.6452(2) 0.0066(2) -0.0712(2) 0.0277(6) Uani 1 1 d . . . . .
C8A C 0.6017(2) 0.1109(2) -0.0926(2) 0.0283(6) Uani 1 1 d . . . . .
H8A H 0.541759 0.140993 -0.128578 0.034 Uiso 1 1 calc R U . . .
C9A C 0.6639(2) 0.1621(2) -0.05042(19) 0.0246(6) Uani 1 1 d . . . . .
C10A C 0.6539(2) 0.2770(2) -0.0555(2) 0.0276(6) Uani 1 1 d . . . . .
C11A C 0.6546(3) 0.3199(3) 0.0371(2) 0.0370(7) Uani 1 1 d . . . . .
H11A H 0.726109 0.293018 0.061717 0.055 Uiso 1 1 calc R U . . .
H11B H 0.602077 0.298571 0.076837 0.055 Uiso 1 1 calc R U . . .
H11C H 0.636049 0.395350 0.031945 0.055 Uiso 1 1 calc R U . . .
C12A C 0.5462(3) 0.3332(3) -0.0976(2) 0.0342(7) Uani 1 1 d . . . . .
H12A H 0.545690 0.310527 -0.158526 0.051 Uiso 1 1 calc R U . . .
H12B H 0.536815 0.407757 -0.099266 0.051 Uiso 1 1 calc R U . . .
H12C H 0.487689 0.316908 -0.061933 0.051 Uiso 1 1 calc R U . . .
C13A C 0.7450(3) 0.2998(3) -0.1149(2) 0.0326(7) Uani 1 1 d . . . . .
H13A H 0.741890 0.275978 -0.175004 0.049 Uiso 1 1 calc R U . . .
H13B H 0.814153 0.263694 -0.089303 0.049 Uiso 1 1 calc R U . . .
H13C H 0.736863 0.374217 -0.118163 0.049 Uiso 1 1 calc R U . . .
C14A C 0.8297(2) 0.0922(2) 0.0496(2) 0.0271(6) Uani 1 1 d . . . . .
H14A H 0.848311 0.157448 0.034218 0.033 Uiso 1 1 calc R U . . .
H14B H 0.892989 0.034536 0.034773 0.033 Uiso 1 1 calc R U . . .
C15A C 0.8050(2) 0.0863(2) 0.1494(2) 0.0289(6) Uani 1 1 d . . . . .
H15A H 0.773110 0.028264 0.161920 0.035 Uiso 1 1 calc R U . . .
H15B H 0.749523 0.150320 0.164757 0.035 Uiso 1 1 calc R U . . .
C16A C 0.8862(3) 0.0466(3) 0.3156(2) 0.0327(7) Uani 1 1 d . . . . .
H16A H 0.808208 0.067795 0.332714 0.039 Uiso 1 1 calc R U . . .
C17A C 0.9472(3) 0.1001(3) 0.3749(2) 0.0425(8) Uani 1 1 d . . . . .
H17A H 0.909067 0.174520 0.374927 0.051 Uiso 1 1 calc R U . . .
H17B H 0.944652 0.071811 0.436921 0.051 Uiso 1 1 calc R U . . .
C18A C 1.0638(3) 0.0886(3) 0.3472(3) 0.0464(9) Uani 1 1 d . . . . .
H18A H 1.106930 0.018866 0.366916 0.056 Uiso 1 1 calc R U . . .
H18B H 1.089292 0.139300 0.378794 0.056 Uiso 1 1 calc R U . . .
C19A C 1.0842(3) 0.1038(3) 0.2463(3) 0.0404(8) Uani 1 1 d . . . . .
H19A H 1.161682 0.074738 0.232994 0.048 Uiso 1 1 calc R U . . .
H19B H 1.066121 0.178789 0.231246 0.048 Uiso 1 1 calc R U . . .
C20A C 1.0214(3) 0.0548(3) 0.1850(2) 0.0350(7) Uani 1 1 d . . . . .
H20A H 1.026337 0.082171 0.122218 0.042 Uiso 1 1 calc R U . . .
C21A C 1.0590(3) -0.0647(3) 0.1877(3) 0.0438(9) Uani 1 1 d . . . . .
H21A H 1.021320 -0.089365 0.141379 0.053 Uiso 1 1 calc R U . . .
H21B H 1.136548 -0.086787 0.172150 0.053 Uiso 1 1 calc R U . . .
C22A C 1.0401(3) -0.1169(3) 0.2773(3) 0.0437(9) Uani 1 1 d . . . . .
H22A H 1.094166 -0.110084 0.319256 0.052 Uiso 1 1 calc R U . . .
H22B H 1.051511 -0.191358 0.268728 0.052 Uiso 1 1 calc R U . . .
C23A C 0.9283(3) -0.0731(3) 0.3197(3) 0.0401(8) Uani 1 1 d . . . . .
H23A H 0.929477 -0.097862 0.383016 0.048 Uiso 1 1 calc R U . . .
H23B H 0.877045 -0.101238 0.289375 0.048 Uiso 1 1 calc R U . . .
N1B N 0.09751(19) 0.5461(2) 0.35957(17) 0.0269(5) Uani 1 1 d . . . . .
C1B C 0.0976(3) 0.5120(3) 0.2021(2) 0.0413(8) Uani 1 1 d . . . . .
H1BA H 0.056662 0.541364 0.149008 0.062 Uiso 1 1 calc R U . . .
H1BB H 0.101072 0.438662 0.209964 0.062 Uiso 1 1 calc R U . . .
H1BC H 0.170259 0.519593 0.194585 0.062 Uiso 1 1 calc R U . . .
Br1B Br 0.24842(3) 0.27264(3) 0.36791(3) 0.04866(11) Uani 1 1 d . . . . .
Zn1B Zn 0.24944(3) 0.44502(3) 0.37577(2) 0.02543(8) Uani 1 1 d . . . . .
N2B N 0.21922(19) 0.50279(18) 0.50040(16) 0.0232(5) Uani 1 1 d . . . . .
C2B C 0.0434(2) 0.5678(3) 0.2829(2) 0.0308(7) Uani 1 1 d . . . . .
Br2B Br 0.38751(2) 0.49872(2) 0.29851(2) 0.03044(8) Uani 1 1 d . . . . .
C3B C -0.0576(3) 0.6379(3) 0.2804(2) 0.0350(7) Uani 1 1 d . . . . .
H3B H -0.094214 0.654144 0.225814 0.042 Uiso 1 1 calc R U . . .
N3B N 0.26986(18) 0.49597(18) 0.57814(16) 0.0222(5) Uani 1 1 d . . . . .
C4B C -0.1042(3) 0.6839(3) 0.3576(2) 0.0346(7) Uani 1 1 d . . . . .
H4B H -0.173756 0.731007 0.356575 0.042 Uiso 1 1 calc R U . . .
C5B C -0.0493(2) 0.6610(2) 0.4368(2) 0.0288(6) Uani 1 1 d . . . . .
H5B H -0.080374 0.691482 0.490711 0.035 Uiso 1 1 calc R U . . .
C6B C 0.0523(2) 0.5923(2) 0.4347(2) 0.0241(6) Uani 1 1 d . . . . .
C7B C 0.1213(2) 0.5662(2) 0.5128(2) 0.0236(6) Uani 1 1 d . . . . .
C8B C 0.1076(2) 0.5992(2) 0.5997(2) 0.0244(6) Uani 1 1 d . . . . .
H8B H 0.045024 0.643860 0.625644 0.029 Uiso 1 1 calc R U . . .
C9B C 0.2043(2) 0.5537(2) 0.6410(2) 0.0238(6) Uani 1 1 d . . . . .
C10B C 0.2379(2) 0.5703(2) 0.7330(2) 0.0283(6) Uani 1 1 d . . . . .
C11B C 0.3110(3) 0.6429(3) 0.7239(2) 0.0327(7) Uani 1 1 d . . . . .
H11D H 0.372943 0.612935 0.684746 0.049 Uiso 1 1 calc R U . . .
H11E H 0.335790 0.651903 0.782908 0.049 Uiso 1 1 calc R U . . .
H11F H 0.270862 0.710081 0.698310 0.049 Uiso 1 1 calc R U . . .
C12B C 0.1363(3) 0.6234(3) 0.7881(2) 0.0404(8) Uani 1 1 d . . . . .
H12D H 0.100447 0.689871 0.758691 0.061 Uiso 1 1 calc R U . . .
H12E H 0.156412 0.634774 0.848070 0.061 Uiso 1 1 calc R U . . .
H12F H 0.087680 0.579405 0.792368 0.061 Uiso 1 1 calc R U . . .
C13B C 0.2960(3) 0.4699(3) 0.7838(2) 0.0371(7) Uani 1 1 d . . . . .
H13D H 0.253164 0.420667 0.783361 0.056 Uiso 1 1 calc R U . . .
H13E H 0.305712 0.484764 0.845619 0.056 Uiso 1 1 calc R U . . .
H13F H 0.366102 0.440382 0.754939 0.056 Uiso 1 1 calc R U . . .
C14B C 0.3816(2) 0.4295(2) 0.5795(2) 0.0252(6) Uani 1 1 d . . . . .
H14C H 0.420362 0.452791 0.625851 0.030 Uiso 1 1 calc R U . . .
H14D H 0.417471 0.437679 0.521116 0.030 Uiso 1 1 calc R U . . .
C15B C 0.3889(2) 0.3157(2) 0.5981(2) 0.0289(6) Uani 1 1 d . . . . .
H15C H 0.332262 0.298693 0.565038 0.035 Uiso 1 1 calc R U . . .
H15D H 0.374054 0.304709 0.662531 0.035 Uiso 1 1 calc R U . . .
C16B C 0.5621(3) 0.1471(3) 0.6338(2) 0.0391(8) Uani 1 1 d . . . . .
H16B H 0.515007 0.137649 0.686116 0.047 Uiso 1 1 calc R U . . .
C17B C 0.6529(3) 0.1920(3) 0.6654(2) 0.0461(9) Uani 1 1 d . . . . .
H17C H 0.619279 0.253788 0.699985 0.055 Uiso 1 1 calc R U . . .
H17D H 0.699062 0.140144 0.706296 0.055 Uiso 1 1 calc R U . . .
C18B C 0.7235(3) 0.2218(3) 0.5912(3) 0.0427(8) Uani 1 1 d . . . . .
H18C H 0.772593 0.158100 0.567584 0.051 Uiso 1 1 calc R U . . .
H18D H 0.767909 0.261467 0.616673 0.051 Uiso 1 1 calc R U . . .
C19B C 0.6607(3) 0.2862(3) 0.5136(2) 0.0374(7) Uani 1 1 d . . . . .
H19C H 0.710844 0.285268 0.461911 0.045 Uiso 1 1 calc R U . . .
H19D H 0.633422 0.358587 0.531483 0.045 Uiso 1 1 calc R U . . .
C20B C 0.5652(3) 0.2502(2) 0.4833(2) 0.0321(7) Uani 1 1 d . . . . .
H20B H 0.519780 0.305117 0.443340 0.039 Uiso 1 1 calc R U . . .
C21B C 0.5954(3) 0.1466(3) 0.4362(3) 0.0415(8) Uani 1 1 d . . . . .
H21C H 0.528949 0.133905 0.415899 0.050 Uiso 1 1 calc R U . . .
H21D H 0.640346 0.153076 0.382465 0.050 Uiso 1 1 calc R U . . .
C22B C 0.6554(4) 0.0528(3) 0.4931(3) 0.0508(10) Uani 1 1 d . . . . .
H22C H 0.729837 0.055907 0.499570 0.061 Uiso 1 1 calc R U . . .
H22D H 0.658591 -0.010440 0.461329 0.061 Uiso 1 1 calc R U . . .
C23B C 0.6044(4) 0.0445(3) 0.5866(3) 0.0500(10) Uani 1 1 d . . . . .
H23C H 0.658301 -0.003457 0.624668 0.060 Uiso 1 1 calc R U . . .
H23D H 0.544262 0.013681 0.581472 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
B1 C16B 1.558(5) . ?
B1 C20B 1.570(5) . ?
B1 C15B 1.575(5) . ?
N1A C2A 1.345(4) . ?
N1A C6A 1.352(4) . ?
N1A Zn1A 2.074(3) . ?
B1A C16A 1.555(5) . ?
B1A C20A 1.564(5) . ?
B1A C15A 1.582(4) . ?
Br1A Zn1A 2.3719(5) . ?
Zn1A N2A 2.063(3) . ?
Zn1A Br2A 2.3393(5) . ?
C1A C2A 1.498(5) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
N2A C7A 1.340(4) . ?
N2A N3A 1.354(3) . ?
C2A C3A 1.387(5) . ?
N3A C9A 1.368(4) . ?
N3A C14A 1.480(4) . ?
C3A C4A 1.384(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.387(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.388(4) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.470(4) . ?
C7A C8A 1.390(4) . ?
C8A C9A 1.391(4) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.519(4) . ?
C10A C11A 1.536(5) . ?
C10A C12A 1.539(4) . ?
C10A C13A 1.541(4) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A C15A 1.522(4) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.547(5) . ?
C16A C23A 1.556(5) . ?
C16A H16A 1.0000 . ?
C17A C18A 1.521(6) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.539(6) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.545(5) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.550(5) . ?
C20A H20A 1.0000 . ?
C21A C22A 1.527(6) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.533(6) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
N1B C6B 1.349(4) . ?
N1B C2B 1.352(4) . ?
N1B Zn1B 2.081(2) . ?
C1B C2B 1.504(5) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
Br1B Zn1B 2.3419(5) . ?
Zn1B N2B 2.045(2) . ?
Zn1B Br2B 2.3559(5) . ?
N2B C7B 1.334(4) . ?
N2B N3B 1.351(3) . ?
C2B C3B 1.389(5) . ?
C3B C4B 1.379(5) . ?
C3B H3B 0.9500 . ?
N3B C9B 1.366(4) . ?
N3B C14B 1.480(3) . ?
C4B C5B 1.390(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.388(4) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.475(4) . ?
C7B C8B 1.389(4) . ?
C8B C9B 1.393(4) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.512(4) . ?
C10B C13B 1.536(4) . ?
C10B C11B 1.543(4) . ?
C10B C12B 1.544(4) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B C15B 1.526(4) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C23B 1.541(5) . ?
C16B C17B 1.570(6) . ?
C16B H16B 1.0000 . ?
C17B C18B 1.521(6) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.536(5) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.548(5) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.546(5) . ?
C20B H20B 1.0000 . ?
C21B C22B 1.528(6) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.538(6) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?

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
C16B B1 C20B 112.0(3) . . ?
C16B B1 C15B 124.1(3) . . ?
C20B B1 C15B 123.7(3) . . ?
C2A N1A C6A 119.7(3) . . ?
C2A N1A Zn1A 126.8(2) . . ?
C6A N1A Zn1A 113.4(2) . . ?
C16A B1A C20A 112.6(3) . . ?
C16A B1A C15A 120.2(3) . . ?
C20A B1A C15A 125.6(3) . . ?
N2A Zn1A N1A 80.15(10) . . ?
N2A Zn1A Br2A 119.36(7) . . ?
N1A Zn1A Br2A 116.43(7) . . ?
N2A Zn1A Br1A 110.99(8) . . ?
N1A Zn1A Br1A 107.88(7) . . ?
Br2A Zn1A Br1A 116.39(2) . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C7A N2A N3A 106.2(2) . . ?
C7A N2A Zn1A 112.3(2) . . ?
N3A N2A Zn1A 140.25(19) . . ?
N1A C2A C3A 120.4(3) . . ?
N1A C2A C1A 116.9(3) . . ?
C3A C2A C1A 122.7(3) . . ?
N2A N3A C9A 111.1(2) . . ?
N2A N3A C14A 116.5(2) . . ?
C9A N3A C14A 132.4(3) . . ?
C4A C3A C2A 120.0(3) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 119.7(3) . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A H4A 120.1 . . ?
C4A C5A C6A 117.6(3) . . ?
C4A C5A H5A 121.2 . . ?
C6A C5A H5A 121.2 . . ?
N1A C6A C5A 122.5(3) . . ?
N1A C6A C7A 114.9(3) . . ?
C5A C6A C7A 122.6(3) . . ?
N2A C7A C8A 110.5(3) . . ?
N2A C7A C6A 117.6(3) . . ?
C8A C7A C6A 131.8(3) . . ?
C7A C8A C9A 106.0(3) . . ?
C7A C8A H8A 127.0 . . ?
C9A C8A H8A 127.0 . . ?
N3A C9A C8A 106.2(3) . . ?
N3A C9A C10A 126.2(3) . . ?
C8A C9A C10A 127.6(3) . . ?
C9A C10A C11A 112.1(3) . . ?
C9A C10A C12A 108.1(2) . . ?
C11A C10A C12A 107.9(3) . . ?
C9A C10A C13A 110.5(3) . . ?
C11A C10A C13A 109.6(3) . . ?
C12A C10A C13A 108.6(3) . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C10A C13A H13A 109.5 . . ?
C10A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C10A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
N3A C14A C15A 113.4(2) . . ?
N3A C14A H14A 108.9 . . ?
C15A C14A H14A 108.9 . . ?
N3A C14A H14B 108.9 . . ?
C15A C14A H14B 108.9 . . ?
H14A C14A H14B 107.7 . . ?
C14A C15A B1A 117.5(3) . . ?
C14A C15A H15A 107.9 . . ?
B1A C15A H15A 107.9 . . ?
C14A C15A H15B 107.9 . . ?
B1A C15A H15B 107.9 . . ?
H15A C15A H15B 107.2 . . ?
C17A C16A B1A 112.6(3) . . ?
C17A C16A C23A 114.0(3) . . ?
B1A C16A C23A 101.4(3) . . ?
C17A C16A H16A 109.5 . . ?
B1A C16A H16A 109.5 . . ?
C23A C16A H16A 109.5 . . ?
C18A C17A C16A 115.4(3) . . ?
C18A C17A H17A 108.4 . . ?
C16A C17A H17A 108.4 . . ?
C18A C17A H17B 108.4 . . ?
C16A C17A H17B 108.4 . . ?
H17A C17A H17B 107.5 . . ?
C17A C18A C19A 114.7(3) . . ?
C17A C18A H18A 108.6 . . ?
C19A C18A H18A 108.6 . . ?
C17A C18A H18B 108.6 . . ?
C19A C18A H18B 108.6 . . ?
H18A C18A H18B 107.6 . . ?
C18A C19A C20A 115.7(3) . . ?
C18A C19A H19A 108.4 . . ?
C20A C19A H19A 108.4 . . ?
C18A C19A H19B 108.4 . . ?
C20A C19A H19B 108.4 . . ?
H19A C19A H19B 107.4 . . ?
C19A C20A C21A 113.8(3) . . ?
C19A C20A B1A 113.8(3) . . ?
C21A C20A B1A 99.9(3) . . ?
C19A C20A H20A 109.7 . . ?
C21A C20A H20A 109.7 . . ?
B1A C20A H20A 109.7 . . ?
C22A C21A C20A 115.0(3) . . ?
C22A C21A H21A 108.5 . . ?
C20A C21A H21A 108.5 . . ?
C22A C21A H21B 108.5 . . ?
C20A C21A H21B 108.5 . . ?
H21A C21A H21B 107.5 . . ?
C21A C22A C23A 114.4(3) . . ?
C21A C22A H22A 108.7 . . ?
C23A C22A H22A 108.7 . . ?
C21A C22A H22B 108.7 . . ?
C23A C22A H22B 108.7 . . ?
H22A C22A H22B 107.6 . . ?
C22A C23A C16A 115.0(3) . . ?
C22A C23A H23A 108.5 . . ?
C16A C23A H23A 108.5 . . ?
C22A C23A H23B 108.5 . . ?
C16A C23A H23B 108.5 . . ?
H23A C23A H23B 107.5 . . ?
C6B N1B C2B 119.5(3) . . ?
C6B N1B Zn1B 114.33(19) . . ?
C2B N1B Zn1B 126.2(2) . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N2B Zn1B N1B 79.47(10) . . ?
N2B Zn1B Br1B 114.90(7) . . ?
N1B Zn1B Br1B 111.90(7) . . ?
N2B Zn1B Br2B 112.05(7) . . ?
N1B Zn1B Br2B 114.12(7) . . ?
Br1B Zn1B Br2B 118.264(19) . . ?
C7B N2B N3B 106.7(2) . . ?
C7B N2B Zn1B 114.52(19) . . ?
N3B N2B Zn1B 138.77(18) . . ?
N1B C2B C3B 120.7(3) . . ?
N1B C2B C1B 116.7(3) . . ?
C3B C2B C1B 122.5(3) . . ?
C4B C3B C2B 119.6(3) . . ?
C4B C3B H3B 120.2 . . ?
C2B C3B H3B 120.2 . . ?
N2B N3B C9B 111.0(2) . . ?
N2B N3B C14B 116.1(2) . . ?
C9B N3B C14B 132.9(2) . . ?
C3B C4B C5B 119.8(3) . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B H4B 120.1 . . ?
C6B C5B C4B 117.9(3) . . ?
C6B C5B H5B 121.0 . . ?
C4B C5B H5B 121.0 . . ?
N1B C6B C5B 122.4(3) . . ?
N1B C6B C7B 114.3(2) . . ?
C5B C6B C7B 123.3(3) . . ?
N2B C7B C8B 110.2(2) . . ?
N2B C7B C6B 117.1(3) . . ?
C8B C7B C6B 132.6(3) . . ?
C7B C8B C9B 106.1(3) . . ?
C7B C8B H8B 126.9 . . ?
C9B C8B H8B 126.9 . . ?
N3B C9B C8B 105.9(3) . . ?
N3B C9B C10B 124.9(3) . . ?
C8B C9B C10B 128.9(3) . . ?
C9B C10B C13B 113.6(3) . . ?
C9B C10B C11B 108.8(3) . . ?
C13B C10B C11B 109.5(3) . . ?
C9B C10B C12B 108.2(3) . . ?
C13B C10B C12B 108.1(3) . . ?
C11B C10B C12B 108.5(3) . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C10B C13B H13D 109.5 . . ?
C10B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C10B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
N3B C14B C15B 113.0(2) . . ?
N3B C14B H14C 109.0 . . ?
C15B C14B H14C 109.0 . . ?
N3B C14B H14D 109.0 . . ?
C15B C14B H14D 109.0 . . ?
H14C C14B H14D 107.8 . . ?
C14B C15B B1 115.1(3) . . ?
C14B C15B H15C 108.5 . . ?
B1 C15B H15C 108.5 . . ?
C14B C15B H15D 108.5 . . ?
B1 C15B H15D 108.5 . . ?
H15C C15B H15D 107.5 . . ?
C23B C16B B1 113.9(3) . . ?
C23B C16B C17B 113.7(3) . . ?
B1 C16B C17B 100.3(3) . . ?
C23B C16B H16B 109.5 . . ?
B1 C16B H16B 109.5 . . ?
C17B C16B H16B 109.5 . . ?
C18B C17B C16B 115.3(3) . . ?
C18B C17B H17C 108.4 . . ?
C16B C17B H17C 108.4 . . ?
C18B C17B H17D 108.4 . . ?
C16B C17B H17D 108.4 . . ?
H17C C17B H17D 107.5 . . ?
C17B C18B C19B 113.9(3) . . ?
C17B C18B H18C 108.8 . . ?
C19B C18B H18C 108.8 . . ?
C17B C18B H18D 108.8 . . ?
C19B C18B H18D 108.8 . . ?
H18C C18B H18D 107.7 . . ?
C18B C19B C20B 115.3(3) . . ?
C18B C19B H19C 108.4 . . ?
C20B C19B H19C 108.4 . . ?
C18B C19B H19D 108.4 . . ?
C20B C19B H19D 108.4 . . ?
H19C C19B H19D 107.5 . . ?
C21B C20B C19B 115.5(3) . . ?
C21B C20B B1 108.9(3) . . ?
C19B C20B B1 104.5(3) . . ?
C21B C20B H20B 109.3 . . ?
C19B C20B H20B 109.3 . . ?
B1 C20B H20B 109.3 . . ?
C22B C21B C20B 115.3(3) . . ?
C22B C21B H21C 108.5 . . ?
C20B C21B H21C 108.5 . . ?
C22B C21B H21D 108.5 . . ?
C20B C21B H21D 108.5 . . ?
H21C C21B H21D 107.5 . . ?
C21B C22B C23B 114.0(3) . . ?
C21B C22B H22C 108.7 . . ?
C23B C22B H22C 108.7 . . ?
C21B C22B H22D 108.7 . . ?
C23B C22B H22D 108.7 . . ?
H22C C22B H22D 107.6 . . ?
C22B C23B C16B 115.2(3) . . ?
C22B C23B H23C 108.5 . . ?
C16B C23B H23C 108.5 . . ?
C22B C23B H23D 108.5 . . ?
C16B C23B H23D 108.5 . . ?
H23C C23B H23D 107.5 . . ?

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
C6A N1A C2A C3A 1.1(5) . . . . ?
Zn1A N1A C2A C3A -179.6(2) . . . . ?
C6A N1A C2A C1A -179.5(3) . . . . ?
Zn1A N1A C2A C1A -0.2(4) . . . . ?
C7A N2A N3A C9A 0.3(3) . . . . ?
Zn1A N2A N3A C9A -165.2(2) . . . . ?
C7A N2A N3A C14A -178.2(3) . . . . ?
Zn1A N2A N3A C14A 16.3(4) . . . . ?
N1A C2A C3A C4A -2.3(5) . . . . ?
C1A C2A C3A C4A 178.3(3) . . . . ?
C2A C3A C4A C5A 1.2(6) . . . . ?
C3A C4A C5A C6A 1.0(6) . . . . ?
C2A N1A C6A C5A 1.3(5) . . . . ?
Zn1A N1A C6A C5A -178.2(3) . . . . ?
C2A N1A C6A C7A -176.8(3) . . . . ?
Zn1A N1A C6A C7A 3.7(3) . . . . ?
C4A C5A C6A N1A -2.3(5) . . . . ?
C4A C5A C6A C7A 175.6(3) . . . . ?
N3A N2A C7A C8A -0.8(4) . . . . ?
Zn1A N2A C7A C8A 169.3(2) . . . . ?
N3A N2A C7A C6A 176.8(3) . . . . ?
Zn1A N2A C7A C6A -13.2(4) . . . . ?
N1A C6A C7A N2A 6.5(4) . . . . ?
C5A C6A C7A N2A -171.6(3) . . . . ?
N1A C6A C7A C8A -176.6(3) . . . . ?
C5A C6A C7A C8A 5.3(6) . . . . ?
N2A C7A C8A C9A 1.0(4) . . . . ?
C6A C7A C8A C9A -176.1(3) . . . . ?
N2A N3A C9A C8A 0.3(3) . . . . ?
C14A N3A C9A C8A 178.4(3) . . . . ?
N2A N3A C9A C10A -177.4(3) . . . . ?
C14A N3A C9A C10A 0.8(5) . . . . ?
C7A C8A C9A N3A -0.7(3) . . . . ?
C7A C8A C9A C10A 176.9(3) . . . . ?
N3A C9A C10A C11A -50.9(4) . . . . ?
C8A C9A C10A C11A 132.0(3) . . . . ?
N3A C9A C10A C12A -169.6(3) . . . . ?
C8A C9A C10A C12A 13.2(4) . . . . ?
N3A C9A C10A C13A 71.6(4) . . . . ?
C8A C9A C10A C13A -105.5(4) . . . . ?
N2A N3A C14A C15A -81.5(3) . . . . ?
C9A N3A C14A C15A 100.4(4) . . . . ?
N3A C14A C15A B1A 170.0(3) . . . . ?
C16A B1A C15A C14A -169.6(3) . . . . ?
C20A B1A C15A C14A -4.8(5) . . . . ?
C20A B1A C16A C17A 50.1(4) . . . . ?
C15A B1A C16A C17A -143.2(3) . . . . ?
C20A B1A C16A C23A -72.1(3) . . . . ?
C15A B1A C16A C23A 94.5(3) . . . . ?
B1A C16A C17A C18A -48.7(4) . . . . ?
C23A C16A C17A C18A 66.1(4) . . . . ?
C16A C17A C18A C19A 43.9(4) . . . . ?
C17A C18A C19A C20A -41.2(5) . . . . ?
C18A C19A C20A C21A -69.9(4) . . . . ?
C18A C19A C20A B1A 43.6(4) . . . . ?
C16A B1A C20A C19A -48.0(4) . . . . ?
C15A B1A C20A C19A 146.2(3) . . . . ?
C16A B1A C20A C21A 73.6(3) . . . . ?
C15A B1A C20A C21A -92.2(4) . . . . ?
C19A C20A C21A C22A 65.3(4) . . . . ?
B1A C20A C21A C22A -56.3(4) . . . . ?
C20A C21A C22A C23A 46.0(4) . . . . ?
C21A C22A C23A C16A -43.5(4) . . . . ?
C17A C16A C23A C22A -68.7(4) . . . . ?
B1A C16A C23A C22A 52.5(4) . . . . ?
C6B N1B C2B C3B 0.8(4) . . . . ?
Zn1B N1B C2B C3B -179.2(2) . . . . ?
C6B N1B C2B C1B -178.8(3) . . . . ?
Zn1B N1B C2B C1B 1.2(4) . . . . ?
N1B C2B C3B C4B -1.7(5) . . . . ?
C1B C2B C3B C4B 177.8(3) . . . . ?
C7B N2B N3B C9B 0.8(3) . . . . ?
Zn1B N2B N3B C9B -178.7(2) . . . . ?
C7B N2B N3B C14B -179.4(2) . . . . ?
Zn1B N2B N3B C14B 1.1(4) . . . . ?
C2B C3B C4B C5B 1.1(5) . . . . ?
C3B C4B C5B C6B 0.5(5) . . . . ?
C2B N1B C6B C5B 0.9(4) . . . . ?
Zn1B N1B C6B C5B -179.1(2) . . . . ?
C2B N1B C6B C7B -177.2(3) . . . . ?
Zn1B N1B C6B C7B 2.8(3) . . . . ?
C4B C5B C6B N1B -1.5(4) . . . . ?
C4B C5B C6B C7B 176.4(3) . . . . ?
N3B N2B C7B C8B -1.1(3) . . . . ?
Zn1B N2B C7B C8B 178.57(19) . . . . ?
N3B N2B C7B C6B 175.6(2) . . . . ?
Zn1B N2B C7B C6B -4.7(3) . . . . ?
N1B C6B C7B N2B 1.2(4) . . . . ?
C5B C6B C7B N2B -176.8(3) . . . . ?
N1B C6B C7B C8B 177.0(3) . . . . ?
C5B C6B C7B C8B -1.0(5) . . . . ?
N2B C7B C8B C9B 0.9(3) . . . . ?
C6B C7B C8B C9B -175.1(3) . . . . ?
N2B N3B C9B C8B -0.2(3) . . . . ?
C14B N3B C9B C8B -179.9(3) . . . . ?
N2B N3B C9B C10B -174.9(3) . . . . ?
C14B N3B C9B C10B 5.4(5) . . . . ?
C7B C8B C9B N3B -0.4(3) . . . . ?
C7B C8B C9B C10B 174.0(3) . . . . ?
N3B C9B C10B C13B -50.1(4) . . . . ?
C8B C9B C10B C13B 136.4(3) . . . . ?
N3B C9B C10B C11B 72.2(4) . . . . ?
C8B C9B C10B C11B -101.3(4) . . . . ?
N3B C9B C10B C12B -170.2(3) . . . . ?
C8B C9B C10B C12B 16.4(4) . . . . ?
N2B N3B C14B C15B -83.6(3) . . . . ?
C9B N3B C14B C15B 96.1(4) . . . . ?
N3B C14B C15B B1 162.2(3) . . . . ?
C16B B1 C15B C14B 132.8(3) . . . . ?
C20B B1 C15B C14B -42.2(4) . . . . ?
C20B B1 C16B C23B -51.0(4) . . . . ?
C15B B1 C16B C23B 133.4(4) . . . . ?
C20B B1 C16B C17B 70.9(4) . . . . ?
C15B B1 C16B C17B -104.7(4) . . . . ?
C23B C16B C17B C18B 63.7(4) . . . . ?
B1 C16B C17B C18B -58.4(4) . . . . ?
C16B C17B C18B C19B 47.4(5) . . . . ?
C17B C18B C19B C20B -42.3(5) . . . . ?
C18B C19B C20B C21B -69.5(4) . . . . ?
C18B C19B C20B B1 50.1(4) . . . . ?
C16B B1 C20B C21B 55.4(4) . . . . ?
C15B B1 C20B C21B -129.0(3) . . . . ?
C16B B1 C20B C19B -68.5(4) . . . . ?
C15B B1 C20B C19B 107.1(3) . . . . ?
C19B C20B C21B C22B 62.4(4) . . . . ?
B1 C20B C21B C22B -54.7(4) . . . . ?
C20B C21B C22B C23B 47.8(5) . . . . ?
C21B C22B C23B C16B -40.7(5) . . . . ?
B1 C16B C23B C22B 43.1(5) . . . . ?
C17B C16B C23B C22B -71.1(4) . . . . ?

_refine_diff_density_max         1.790
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.099



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_JK5198_0m
_database_code_depnum_ccdc_archive 'CCDC 2012073'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9524(6)
_cell_length_b                   11.9577(6)
_cell_length_c                   12.1827(7)
_cell_angle_alpha                107.2938(19)
_cell_angle_beta                 93.865(2)
_cell_angle_gamma                110.9613(18)
_cell_volume                     1522.69(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9780
_cell_measurement_theta_min      2.3138
_cell_measurement_theta_max      33.0510

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.241
_shelx_estimated_absorpt_T_min   0.650
_shelx_estimated_absorpt_T_max   0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6390
_exptl_absorpt_correction_T_max  0.7465
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            89090
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.541
_diffrn_reflns_theta_max         33.245
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11665
_reflns_number_gt                8964
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev985 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+0.9754P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0051(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11665
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         1.835
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.078



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ML73_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2012066'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6610(5)
_cell_length_b                   11.8149(6)
_cell_length_c                   13.2704(6)
_cell_angle_alpha                105.494(2)
_cell_angle_beta                 99.734(2)
_cell_angle_gamma                101.500(2)
_cell_volume                     1534.07(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.3551
_cell_measurement_theta_max      30.3849

_exptl_crystal_description       wedge
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.432
_shelx_estimated_absorpt_T_min   0.533
_shelx_estimated_absorpt_T_max   0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6339
_exptl_absorpt_correction_T_max  0.7465
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            46054
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.808
_diffrn_reflns_theta_max         33.213
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11627
_reflns_number_gt                7716
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+0.3324P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11627
_refine_ls_number_parameters     359
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0786
_refine_ls_wR_factor_gt          0.0671
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         1.073
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.105



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jk5220b_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2012069'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H60 O4 P4 Zn, 2(F6 P)'
_chemical_formula_sum            'C24 H60 F12 O4 P6 Zn'
_chemical_formula_weight         891.91

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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4190(12)
_cell_length_b                   12.4357(12)
_cell_length_c                   30.319(3)
_cell_angle_alpha                89.995(3)
_cell_angle_beta                 90.007(3)
_cell_angle_gamma                119.911(3)
_cell_volume                     4058.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9594
_cell_measurement_theta_min      2.3184
_cell_measurement_theta_max      30.5194

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.925
_shelx_estimated_absorpt_T_min   0.645
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5608
_exptl_absorpt_correction_T_max  0.7461
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            87108
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.318
_diffrn_reflns_theta_max         30.576
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             24707
_reflns_number_gt                20212
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev988 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The structure emulates a trigonal setting, with approximate P-3 
symmetry. Application of this symmetry does introduce substantial 
additional disorder. The structure was instead refined in a triclinic 
setting as a 3-component twin, by 120 degree rotations around the a-axis
(twin transformation matrix 0 1 0 -1 -1 0 0 0 1, applied twice). Twin 
ratios refined to 0.4652(9), 0.2518(9) and 0.283(1). The deviation from 
the expected values of 0.33 for perfect twinning or actual three-fold 
symmetry indicates the triclinic symmetry to be correct. 

Extensive disorder remains, even in the triclinic setting. For the cation 
of Zn1, three of the triethyl phosphine oxides moieties were refined as 
disordered. For the cation of Zn2, two of the triethyl phosphine oxides 
moieties and the zinc atom were refined as disordered. A common disorder 
ratio was used for each of the cations. The three PF6 anions in general 
positions were each refined as disordered.

All triethyl phosphine oxides moieties were restrained to have 
similar geometries. All disordered Zn-O bond lengths were restrained to 
be similar. All P-F distances and all F-P-F close to 90 degree were each 
restrained to be similar. Uij components of ADPs for disordered atoms 
closer to each other than 2.0 Angstrom were restrained to be similar. 
Subject to these conditions the occupancy ratio refined to 0.541(5) to 
0.459(5) for the phosphine oxide of P1, P2 and P3; to 0.526(4) to 
0.474(4) for the phosphine oxide of P6 and P8; to 0.535(6) to 0.465(6) 
for the PF6 anions of P11; to 0.745(7) to 0.255(7) for the PF6 anions 
of P12; and to 0.646(10) to 0.354(10) for the PF6 anions of P13.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1177P)²+0.4655P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24707
_refine_ls_number_parameters     1454
_refine_ls_number_restraints     5191
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1863
_refine_ls_wR_factor_gt          0.1720
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.195
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.85308(5) 0.16516(6) 0.36247(2) 0.03963(11) Uani 1 1 d D . . . .
O1 O 0.8490(7) 0.3163(7) 0.3703(3) 0.0430(15) Uani 0.541(5) 1 d D U P A 1
P1 P 0.7623(3) 0.3552(3) 0.39105(9) 0.0473(6) Uani 0.541(5) 1 d D U P A 1
C1 C 0.8100(13) 0.4191(12) 0.4447(3) 0.076(3) Uani 0.541(5) 1 d D U P A 1
H1A H 0.898119 0.485595 0.443393 0.091 Uiso 0.541(5) 1 calc R U P A 1
H1B H 0.760295 0.457525 0.453735 0.091 Uiso 0.541(5) 1 calc R U P A 1
C2 C 0.797(2) 0.3273(17) 0.4787(5) 0.100(4) Uani 0.541(5) 1 d D U P A 1
H2A H 0.843025 0.371139 0.505250 0.151 Uiso 0.541(5) 1 calc R U P A 1
H2B H 0.829991 0.275938 0.467296 0.151 Uiso 0.541(5) 1 calc R U P A 1
H2C H 0.708847 0.274401 0.486119 0.151 Uiso 0.541(5) 1 calc R U P A 1
C3 C 0.7635(11) 0.4763(9) 0.3602(3) 0.056(2) Uani 0.541(5) 1 d D U P A 1
H3A H 0.849626 0.546940 0.359321 0.067 Uiso 0.541(5) 1 calc R U P A 1
H3B H 0.738572 0.447156 0.329551 0.067 Uiso 0.541(5) 1 calc R U P A 1
C4 C 0.6801(14) 0.5221(13) 0.3775(5) 0.074(3) Uani 0.541(5) 1 d D U P A 1
H4A H 0.627575 0.522914 0.353496 0.111 Uiso 0.541(5) 1 calc R U P A 1
H4B H 0.730802 0.606299 0.389145 0.111 Uiso 0.541(5) 1 calc R U P A 1
H4C H 0.627488 0.466979 0.401042 0.111 Uiso 0.541(5) 1 calc R U P A 1
C5 C 0.6053(8) 0.2306(9) 0.3911(3) 0.0510(18) Uani 0.541(5) 1 d D U P A 1
H5A H 0.599315 0.163541 0.410375 0.061 Uiso 0.541(5) 1 calc R U P A 1
H5B H 0.551660 0.260538 0.403877 0.061 Uiso 0.541(5) 1 calc R U P A 1
C6 C 0.5567(15) 0.1774(11) 0.3455(4) 0.058(3) Uani 0.541(5) 1 d D U P A 1
H6A H 0.595612 0.129807 0.335563 0.087 Uiso 0.541(5) 1 calc R U P A 1
H6B H 0.576728 0.245301 0.324752 0.087 Uiso 0.541(5) 1 calc R U P A 1
H6C H 0.466396 0.122894 0.346793 0.087 Uiso 0.541(5) 1 calc R U P A 1
O1B O 0.8171(10) 0.2946(9) 0.3805(4) 0.054(2) Uani 0.459(5) 1 d D U P A 2
P1B P 0.7115(4) 0.3052(4) 0.40056(12) 0.0479(7) Uani 0.459(5) 1 d D U P A 2
C1B C 0.7358(13) 0.3316(14) 0.4587(3) 0.069(3) Uani 0.459(5) 1 d D U P A 2
H1C H 0.663995 0.334415 0.471561 0.082 Uiso 0.459(5) 1 calc R U P A 2
H1D H 0.739010 0.260825 0.472223 0.082 Uiso 0.459(5) 1 calc R U P A 2
C2B C 0.8549(16) 0.4516(16) 0.4704(6) 0.086(4) Uani 0.459(5) 1 d D U P A 2
H2D H 0.926828 0.448245 0.458903 0.128 Uiso 0.459(5) 1 calc R U P A 2
H2E H 0.861765 0.461182 0.502563 0.128 Uiso 0.459(5) 1 calc R U P A 2
H2F H 0.852280 0.522397 0.457358 0.128 Uiso 0.459(5) 1 calc R U P A 2
C3B C 0.6874(12) 0.4245(10) 0.3802(5) 0.064(2) Uani 0.459(5) 1 d D U P A 2
H3C H 0.623915 0.389664 0.356620 0.076 Uiso 0.459(5) 1 calc R U P A 2
H3D H 0.653355 0.452332 0.404335 0.076 Uiso 0.459(5) 1 calc R U P A 2
C4B C 0.7996(16) 0.5341(15) 0.3624(7) 0.084(4) Uani 0.459(5) 1 d D U P A 2
H4D H 0.781518 0.601269 0.357160 0.127 Uiso 0.459(5) 1 calc R U P A 2
H4E H 0.823647 0.511821 0.334563 0.127 Uiso 0.459(5) 1 calc R U P A 2
H4F H 0.867722 0.561618 0.383662 0.127 Uiso 0.459(5) 1 calc R U P A 2
C5B C 0.5628(10) 0.1681(11) 0.3907(4) 0.056(2) Uani 0.459(5) 1 d D U P A 2
H5C H 0.558751 0.098416 0.407870 0.067 Uiso 0.459(5) 1 calc R U P A 2
H5D H 0.496476 0.183145 0.401823 0.067 Uiso 0.459(5) 1 calc R U P A 2
C6B C 0.5379(16) 0.1309(16) 0.3432(5) 0.056(3) Uani 0.459(5) 1 d D U P A 2
H6D H 0.528667 0.193638 0.326716 0.084 Uiso 0.459(5) 1 calc R U P A 2
H6E H 0.461335 0.050612 0.340773 0.084 Uiso 0.459(5) 1 calc R U P A 2
H6F H 0.607448 0.124246 0.331048 0.084 Uiso 0.459(5) 1 calc R U P A 2
O2 O 1.0223(9) 0.2034(17) 0.3684(6) 0.052(3) Uani 0.541(5) 1 d D U P A 1
P2 P 1.1348(7) 0.2965(8) 0.3938(3) 0.0670(16) Uani 0.541(5) 1 d D U P A 1
C7 C 1.1386(13) 0.4400(11) 0.3996(5) 0.091(4) Uani 0.541(5) 1 d D U P A 1
H7A H 1.065560 0.427492 0.416831 0.109 Uiso 0.541(5) 1 calc R U P A 1
H7B H 1.214344 0.498826 0.415965 0.109 Uiso 0.541(5) 1 calc R U P A 1
C8 C 1.1379(16) 0.4951(14) 0.3544(5) 0.085(4) Uani 0.541(5) 1 d D U P A 1
H8A H 1.058391 0.441913 0.339661 0.127 Uiso 0.541(5) 1 calc R U P A 1
H8B H 1.205753 0.500420 0.336294 0.127 Uiso 0.541(5) 1 calc R U P A 1
H8C H 1.149063 0.578324 0.358331 0.127 Uiso 0.541(5) 1 calc R U P A 1
C9 C 1.1377(13) 0.2253(15) 0.4455(4) 0.090(4) Uani 0.541(5) 1 d D U P A 1
H9A H 1.135569 0.146282 0.439049 0.108 Uiso 0.541(5) 1 calc R U P A 1
H9B H 1.217295 0.280455 0.460542 0.108 Uiso 0.541(5) 1 calc R U P A 1
C10 C 1.0334(17) 0.199(2) 0.4765(5) 0.108(6) Uani 0.541(5) 1 d D U P A 1
H10A H 1.024865 0.137072 0.498191 0.162 Uiso 0.541(5) 1 calc R U P A 1
H10B H 0.955895 0.167926 0.459830 0.162 Uiso 0.541(5) 1 calc R U P A 1
H10C H 1.051395 0.275942 0.491790 0.162 Uiso 0.541(5) 1 calc R U P A 1
C11 C 1.2730(8) 0.3157(12) 0.3688(4) 0.073(3) Uani 0.541(5) 1 d D U P A 1
H11A H 1.282555 0.355723 0.339736 0.087 Uiso 0.541(5) 1 calc R U P A 1
H11B H 1.344419 0.373531 0.387259 0.087 Uiso 0.541(5) 1 calc R U P A 1
C12 C 1.2797(12) 0.2031(14) 0.3624(7) 0.082(4) Uani 0.541(5) 1 d D U P A 1
H12A H 1.357377 0.223590 0.347262 0.123 Uiso 0.541(5) 1 calc R U P A 1
H12B H 1.209059 0.144195 0.344466 0.123 Uiso 0.541(5) 1 calc R U P A 1
H12C H 1.277220 0.165707 0.391098 0.123 Uiso 0.541(5) 1 calc R U P A 1
O2B O 1.0220(10) 0.2049(19) 0.3748(7) 0.050(3) Uani 0.459(5) 1 d D U P A 2
P2B P 1.1392(8) 0.2866(9) 0.4000(3) 0.0568(13) Uani 0.459(5) 1 d D U P A 2
C7B C 1.1861(17) 0.4454(12) 0.3950(6) 0.096(4) Uani 0.459(5) 1 d D U P A 2
H7C H 1.124141 0.462836 0.408850 0.115 Uiso 0.459(5) 1 calc R U P A 2
H7D H 1.267326 0.497169 0.409640 0.115 Uiso 0.459(5) 1 calc R U P A 2
C8B C 1.196(3) 0.473(3) 0.3458(7) 0.138(8) Uani 0.459(5) 1 d D U P A 2
H8D H 1.133093 0.494682 0.337337 0.206 Uiso 0.459(5) 1 calc R U P A 2
H8E H 1.182452 0.399449 0.329348 0.206 Uiso 0.459(5) 1 calc R U P A 2
H8F H 1.278879 0.542466 0.339131 0.206 Uiso 0.459(5) 1 calc R U P A 2
C9B C 1.1208(15) 0.2665(18) 0.4588(4) 0.082(3) Uani 0.459(5) 1 d D U P A 2
H9C H 1.127176 0.192852 0.466995 0.098 Uiso 0.459(5) 1 calc R U P A 2
H9D H 1.190742 0.339498 0.473077 0.098 Uiso 0.459(5) 1 calc R U P A 2
C10B C 1.004(2) 0.251(3) 0.4768(8) 0.115(8) Uani 0.459(5) 1 d D U P A 2
H10D H 0.969752 0.183240 0.498330 0.173 Uiso 0.459(5) 1 calc R U P A 2
H10E H 0.943936 0.231511 0.452792 0.173 Uiso 0.459(5) 1 calc R U P A 2
H10F H 1.019683 0.328088 0.491262 0.173 Uiso 0.459(5) 1 calc R U P A 2
C11B C 1.2564(11) 0.2504(15) 0.3898(6) 0.083(3) Uani 0.459(5) 1 d D U P A 2
H11C H 1.325053 0.324809 0.375651 0.099 Uiso 0.459(5) 1 calc R U P A 2
H11D H 1.287523 0.243461 0.419142 0.099 Uiso 0.459(5) 1 calc R U P A 2
C12B C 1.242(2) 0.146(2) 0.3647(9) 0.104(6) Uani 0.459(5) 1 d D U P A 2
H12D H 1.305851 0.174789 0.341594 0.157 Uiso 0.459(5) 1 calc R U P A 2
H12E H 1.159597 0.103544 0.351030 0.157 Uiso 0.459(5) 1 calc R U P A 2
H12F H 1.251256 0.088164 0.384208 0.157 Uiso 0.459(5) 1 calc R U P A 2
O3 O 0.7413(13) 0.0518(7) 0.4047(4) 0.049(2) Uani 0.541(5) 1 d D U P A 1
P3 P 0.6681(4) -0.0895(4) 0.40905(13) 0.0489(8) Uani 0.541(5) 1 d D U P A 1
C13 C 0.7698(12) -0.1513(12) 0.4104(5) 0.077(3) Uani 0.541(5) 1 d D U P A 1
H13A H 0.828872 -0.112042 0.435039 0.093 Uiso 0.541(5) 1 calc R U P A 1
H13B H 0.720058 -0.241201 0.416767 0.093 Uiso 0.541(5) 1 calc R U P A 1
C14 C 0.8443(18) -0.1340(14) 0.3681(6) 0.096(4) Uani 0.541(5) 1 d D U P A 1
H14A H 0.787989 -0.162037 0.342686 0.144 Uiso 0.541(5) 1 calc R U P A 1
H14B H 0.886285 -0.182879 0.370053 0.144 Uiso 0.541(5) 1 calc R U P A 1
H14C H 0.906289 -0.046122 0.364486 0.144 Uiso 0.541(5) 1 calc R U P A 1
C15 C 0.5644(13) -0.1516(11) 0.3641(4) 0.087(4) Uani 0.541(5) 1 d D U P A 1
H15A H 0.508773 -0.115905 0.364558 0.104 Uiso 0.541(5) 1 calc R U P A 1
H15B H 0.613376 -0.123534 0.336481 0.104 Uiso 0.541(5) 1 calc R U P A 1
C16 C 0.4858(14) -0.2893(12) 0.3624(6) 0.094(4) Uani 0.541(5) 1 d D U P A 1
H16A H 0.464385 -0.315985 0.331700 0.141 Uiso 0.541(5) 1 calc R U P A 1
H16B H 0.409579 -0.315287 0.379400 0.141 Uiso 0.541(5) 1 calc R U P A 1
H16C H 0.531729 -0.327040 0.375060 0.141 Uiso 0.541(5) 1 calc R U P A 1
C17 C 0.5719(12) -0.1234(12) 0.4569(4) 0.068(3) Uani 0.541(5) 1 d D U P A 1
H17A H 0.513947 -0.091461 0.452193 0.082 Uiso 0.541(5) 1 calc R U P A 1
H17B H 0.521447 -0.214525 0.460365 0.082 Uiso 0.541(5) 1 calc R U P A 1
C18 C 0.6399(15) -0.0711(13) 0.4972(3) 0.071(3) Uani 0.541(5) 1 d D U P A 1
H18A H 0.701088 -0.098050 0.501283 0.107 Uiso 0.541(5) 1 calc R U P A 1
H18B H 0.582106 -0.099315 0.522153 0.107 Uiso 0.541(5) 1 calc R U P A 1
H18C H 0.682619 0.019648 0.495439 0.107 Uiso 0.541(5) 1 calc R U P A 1
O3B O 0.7397(14) 0.0253(9) 0.3981(5) 0.051(2) Uani 0.459(5) 1 d D U P A 2
P3B P 0.6868(7) -0.1091(6) 0.4134(2) 0.0671(15) Uani 0.459(5) 1 d D U P A 2
C13B C 0.7971(13) -0.1362(14) 0.4378(5) 0.085(3) Uani 0.459(5) 1 d D U P A 2
H13C H 0.840504 -0.074857 0.461543 0.102 Uiso 0.459(5) 1 calc R U P A 2
H13D H 0.756403 -0.220171 0.451002 0.102 Uiso 0.459(5) 1 calc R U P A 2
C14B C 0.8904(17) -0.1253(17) 0.4027(7) 0.088(4) Uani 0.459(5) 1 d D U P A 2
H14D H 0.849278 -0.193866 0.381654 0.132 Uiso 0.459(5) 1 calc R U P A 2
H14E H 0.959517 -0.128780 0.416822 0.132 Uiso 0.459(5) 1 calc R U P A 2
H14F H 0.922097 -0.046186 0.387059 0.132 Uiso 0.459(5) 1 calc R U P A 2
C15B C 0.6079(15) -0.2120(13) 0.3683(5) 0.083(3) Uani 0.459(5) 1 d D U P A 2
H15C H 0.672351 -0.212603 0.349284 0.100 Uiso 0.459(5) 1 calc R U P A 2
H15D H 0.558694 -0.296462 0.380829 0.100 Uiso 0.459(5) 1 calc R U P A 2
C16B C 0.5226(19) -0.191(2) 0.3388(6) 0.101(5) Uani 0.459(5) 1 d D U P A 2
H16D H 0.566509 -0.106140 0.327435 0.152 Uiso 0.459(5) 1 calc R U P A 2
H16E H 0.449556 -0.204480 0.355563 0.152 Uiso 0.459(5) 1 calc R U P A 2
H16F H 0.496096 -0.249726 0.314029 0.152 Uiso 0.459(5) 1 calc R U P A 2
C17B C 0.5537(14) -0.1537(16) 0.4483(5) 0.076(3) Uani 0.459(5) 1 d D U P A 2
H17C H 0.489051 -0.151954 0.429755 0.092 Uiso 0.459(5) 1 calc R U P A 2
H17D H 0.521916 -0.241495 0.456607 0.092 Uiso 0.459(5) 1 calc R U P A 2
C18B C 0.561(2) -0.0875(17) 0.4886(5) 0.085(5) Uani 0.459(5) 1 d D U P A 2
H18D H 0.554821 -0.138828 0.514095 0.127 Uiso 0.459(5) 1 calc R U P A 2
H18E H 0.493358 -0.068981 0.489347 0.127 Uiso 0.459(5) 1 calc R U P A 2
H18F H 0.641090 -0.009783 0.489575 0.127 Uiso 0.459(5) 1 calc R U P A 2
O4 O 0.8093(4) 0.1094(3) 0.30267(10) 0.0521(8) Uani 1 1 d D . . . .
P4 P 0.83573(13) 0.13823(12) 0.25398(4) 0.0482(3) Uani 1 1 d D . . . .
C19 C 0.9978(5) 0.2320(6) 0.2428(2) 0.0648(14) Uani 1 1 d D . . . .
H19A H 1.009213 0.247587 0.210641 0.078 Uiso 1 1 calc R U . . .
H19B H 1.028973 0.313130 0.257605 0.078 Uiso 1 1 calc R U . . .
C20 C 1.0756(8) 0.1759(11) 0.2576(3) 0.092(3) Uani 1 1 d D . . . .
H20A H 1.047779 0.096968 0.242272 0.138 Uiso 1 1 calc R U . . .
H20B H 1.066362 0.161436 0.289489 0.138 Uiso 1 1 calc R U . . .
H20C H 1.163118 0.233029 0.250585 0.138 Uiso 1 1 calc R U . . .
C21 C 0.7808(9) -0.0043(6) 0.2240(2) 0.097(3) Uani 1 1 d D . . . .
H21A H 0.797662 0.014311 0.192206 0.116 Uiso 1 1 calc R U . . .
H21B H 0.826585 -0.046153 0.233942 0.116 Uiso 1 1 calc R U . . .
C22 C 0.6412(12) -0.0914(12) 0.2309(4) 0.183(9) Uani 1 1 d D . . . .
H22A H 0.616333 -0.171782 0.217204 0.274 Uiso 1 1 calc R U . . .
H22B H 0.594992 -0.055056 0.217377 0.274 Uiso 1 1 calc R U . . .
H22C H 0.623085 -0.102932 0.262575 0.274 Uiso 1 1 calc R U . . .
C23 C 0.7581(6) 0.2154(7) 0.2323(2) 0.0694(17) Uani 1 1 d D . . . .
H23A H 0.767006 0.220205 0.199777 0.083 Uiso 1 1 calc R U . . .
H23B H 0.668442 0.165529 0.239186 0.083 Uiso 1 1 calc R U . . .
C24 C 0.8082(10) 0.3451(8) 0.2506(3) 0.095(3) Uani 1 1 d D . . . .
H24A H 0.892026 0.399313 0.239045 0.143 Uiso 1 1 calc R U . . .
H24B H 0.811192 0.342590 0.282823 0.143 Uiso 1 1 calc R U . . .
H24C H 0.753740 0.377261 0.241634 0.143 Uiso 1 1 calc R U . . .
O5 O 0.1317(4) 0.8161(3) 0.19546(10) 0.0520(8) Uani 1 1 d D . . . .
P5 P 0.16088(13) 0.81418(11) 0.24395(4) 0.0452(3) Uani 1 1 d D . . . .
C25 C 0.2574(7) 0.7485(6) 0.2541(2) 0.0701(16) Uani 1 1 d D . . . .
H25A H 0.334793 0.795210 0.236754 0.084 Uiso 1 1 calc R U . . .
H25B H 0.280682 0.759713 0.285667 0.084 Uiso 1 1 calc R U . . .
C26 C 0.1997(11) 0.6121(7) 0.2429(3) 0.092(3) Uani 1 1 d D . . . .
H26A H 0.167823 0.598113 0.212600 0.138 Uiso 1 1 calc R U . . .
H26B H 0.131300 0.563197 0.263302 0.138 Uiso 1 1 calc R U . . .
H26C H 0.262623 0.586870 0.245443 0.138 Uiso 1 1 calc R U . . .
C27 C 0.2369(6) 0.9670(5) 0.2656(2) 0.0580(12) Uani 1 1 d D . . . .
H27A H 0.184197 1.004691 0.260417 0.070 Uiso 1 1 calc R U . . .
H27B H 0.246535 0.962933 0.297854 0.070 Uiso 1 1 calc R U . . .
C28 C 0.3643(7) 1.0498(7) 0.2452(3) 0.086(2) Uani 1 1 d D . . . .
H28A H 0.354976 1.059359 0.213568 0.128 Uiso 1 1 calc R U . . .
H28B H 0.416385 1.011906 0.249437 0.128 Uiso 1 1 calc R U . . .
H28C H 0.403522 1.131365 0.259438 0.128 Uiso 1 1 calc R U . . .
C29 C 0.0159(6) 0.7243(6) 0.2730(2) 0.0692(16) Uani 1 1 d D . . . .
H29A H -0.027301 0.638975 0.260912 0.083 Uiso 1 1 calc R U . . .
H29B H 0.033886 0.718858 0.304472 0.083 Uiso 1 1 calc R U . . .
C30 C -0.0711(7) 0.7781(10) 0.2699(4) 0.100(3) Uani 1 1 d D . . . .
H30A H -0.096489 0.775880 0.239101 0.149 Uiso 1 1 calc R U . . .
H30B H -0.027725 0.864167 0.280315 0.149 Uiso 1 1 calc R U . . .
H30C H -0.144786 0.728866 0.288124 0.149 Uiso 1 1 calc R U . . .
O6 O 0.3627(6) 0.9961(4) 0.1303(2) 0.0383(11) Uani 0.526(4) 1 d D U P B 1
P6 P 0.39697(19) 1.11939(16) 0.10991(7) 0.0348(5) Uani 0.526(4) 1 d D U P B 1
C31 C 0.5161(10) 1.2397(7) 0.1435(3) 0.0470(19) Uani 0.526(4) 1 d D U P B 1
H31A H 0.486847 1.229463 0.174429 0.056 Uiso 0.526(4) 1 calc R U P B 1
H31B H 0.591467 1.231689 0.142929 0.056 Uiso 0.526(4) 1 calc R U P B 1
C32 C 0.5487(11) 1.3689(8) 0.1271(4) 0.064(3) Uani 0.526(4) 1 d D U P B 1
H32A H 0.602412 1.390198 0.101087 0.096 Uiso 0.526(4) 1 calc R U P B 1
H32B H 0.592160 1.429990 0.150417 0.096 Uiso 0.526(4) 1 calc R U P B 1
H32C H 0.472279 1.369203 0.119202 0.096 Uiso 0.526(4) 1 calc R U P B 1
C33 C 0.2659(7) 1.1412(7) 0.1064(3) 0.0447(16) Uani 0.526(4) 1 d D U P B 1
H33A H 0.292370 1.224019 0.093699 0.054 Uiso 0.526(4) 1 calc R U P B 1
H33B H 0.203744 1.078193 0.086286 0.054 Uiso 0.526(4) 1 calc R U P B 1
C34 C 0.2056(8) 1.1312(8) 0.1510(3) 0.0440(16) Uani 0.526(4) 1 d D U P B 1
H34A H 0.124420 1.124961 0.146706 0.066 Uiso 0.526(4) 1 calc R U P B 1
H34B H 0.258795 1.205132 0.168624 0.066 Uiso 0.526(4) 1 calc R U P B 1
H34C H 0.194622 1.057213 0.166463 0.066 Uiso 0.526(4) 1 calc R U P B 1
C35 C 0.4590(8) 1.1319(7) 0.0553(2) 0.0430(16) Uani 0.526(4) 1 d D U P B 1
H35A H 0.485414 1.215763 0.043648 0.052 Uiso 0.526(4) 1 calc R U P B 1
H35B H 0.533712 1.122831 0.057214 0.052 Uiso 0.526(4) 1 calc R U P B 1
C36 C 0.3658(13) 1.0341(11) 0.0225(4) 0.061(3) Uani 0.526(4) 1 d D U P B 1
H36A H 0.325974 1.070830 0.005084 0.091 Uiso 0.526(4) 1 calc R U P B 1
H36B H 0.302426 0.962596 0.038988 0.091 Uiso 0.526(4) 1 calc R U P B 1
H36C H 0.410216 1.006889 0.002845 0.091 Uiso 0.526(4) 1 calc R U P B 1
Zn2 Zn 0.21487(19) 0.83502(14) 0.13771(5) 0.0311(3) Uani 0.526(4) 1 d D U P B 1
O6B O 0.3008(7) 0.9832(5) 0.1211(2) 0.0389(12) Uani 0.474(4) 1 d D U P B 2
P6B P 0.3115(4) 1.0959(2) 0.09836(8) 0.0521(8) Uani 0.474(4) 1 d D U P B 2
C31B C 0.4307(10) 1.2353(8) 0.1198(4) 0.060(2) Uani 0.474(4) 1 d D U P B 2
H31C H 0.450698 1.302451 0.098211 0.072 Uiso 0.474(4) 1 calc R U P B 2
H31D H 0.400830 1.255607 0.147060 0.072 Uiso 0.474(4) 1 calc R U P B 2
C32B C 0.5495(12) 1.2314(14) 0.1303(7) 0.076(4) Uani 0.474(4) 1 d D U P B 2
H32D H 0.528260 1.145761 0.136631 0.115 Uiso 0.474(4) 1 calc R U P B 2
H32E H 0.590360 1.283608 0.156036 0.115 Uiso 0.474(4) 1 calc R U P B 2
H32F H 0.605737 1.262303 0.104899 0.115 Uiso 0.474(4) 1 calc R U P B 2
C33B C 0.1661(10) 1.0991(10) 0.1064(4) 0.063(2) Uani 0.474(4) 1 d D U P B 2
H33C H 0.175705 1.175903 0.092868 0.075 Uiso 0.474(4) 1 calc R U P B 2
H33D H 0.098550 1.027935 0.090464 0.075 Uiso 0.474(4) 1 calc R U P B 2
C34B C 0.1272(14) 1.0940(13) 0.1542(4) 0.067(3) Uani 0.474(4) 1 d D U P B 2
H34D H 0.064691 1.120038 0.156218 0.100 Uiso 0.474(4) 1 calc R U P B 2
H34E H 0.199799 1.149791 0.171972 0.100 Uiso 0.474(4) 1 calc R U P B 2
H34F H 0.091929 1.009035 0.165283 0.100 Uiso 0.474(4) 1 calc R U P B 2
C35B C 0.3025(12) 1.0783(10) 0.0405(3) 0.059(2) Uani 0.474(4) 1 d D U P B 2
H35C H 0.222373 1.003541 0.033266 0.071 Uiso 0.474(4) 1 calc R U P B 2
H35D H 0.300366 1.150460 0.027642 0.071 Uiso 0.474(4) 1 calc R U P B 2
C36B C 0.4027(19) 1.0672(18) 0.0182(6) 0.076(4) Uani 0.474(4) 1 d D U P B 2
H36D H 0.467615 1.149316 0.008412 0.114 Uiso 0.474(4) 1 calc R U P B 2
H36E H 0.368359 1.012168 -0.007387 0.114 Uiso 0.474(4) 1 calc R U P B 2
H36F H 0.438273 1.032630 0.038824 0.114 Uiso 0.474(4) 1 calc R U P B 2
Zn2B Zn 0.1698(2) 0.81654(18) 0.13518(6) 0.0314(4) Uani 0.474(4) 1 d D U P B 2
O7 O 0.2390(3) 0.6997(3) 0.13059(11) 0.0457(7) Uani 1 1 d D . . . .
P7 P 0.30867(11) 0.65649(12) 0.10133(4) 0.0441(2) Uani 1 1 d D . . . .
C37 C 0.4467(6) 0.7817(8) 0.0791(3) 0.092(3) Uani 1 1 d D . . . .
H37A H 0.487871 0.748460 0.059974 0.111 Uiso 1 1 calc R U . . .
H37B H 0.424942 0.833774 0.060605 0.111 Uiso 1 1 calc R U . . .
C38 C 0.5358(9) 0.8610(11) 0.1149(6) 0.212(12) Uani 1 1 d D . . . .
H38A H 0.565808 0.812541 0.130904 0.318 Uiso 1 1 calc R U . . .
H38B H 0.493018 0.887951 0.135447 0.318 Uiso 1 1 calc R U . . .
H38C H 0.606422 0.933862 0.101598 0.318 Uiso 1 1 calc R U . . .
C39 C 0.3513(5) 0.5605(5) 0.1318(2) 0.0576(12) Uani 1 1 d D . . . .
H39A H 0.405076 0.541467 0.113074 0.069 Uiso 1 1 calc R U . . .
H39B H 0.400352 0.606917 0.157864 0.069 Uiso 1 1 calc R U . . .
C40 C 0.2399(7) 0.4391(5) 0.1471(3) 0.0714(17) Uani 1 1 d D . . . .
H40A H 0.169317 0.451955 0.152493 0.107 Uiso 1 1 calc R U . . .
H40B H 0.261079 0.411515 0.174326 0.107 Uiso 1 1 calc R U . . .
H40C H 0.217594 0.375753 0.124184 0.107 Uiso 1 1 calc R U . . .
C41 C 0.2151(8) 0.5697(8) 0.0553(2) 0.078(2) Uani 1 1 d D . . . .
H41A H 0.256464 0.529363 0.040251 0.093 Uiso 1 1 calc R U . . .
H41B H 0.134186 0.503130 0.066489 0.093 Uiso 1 1 calc R U . . .
C42 C 0.1912(8) 0.6451(10) 0.0218(2) 0.084(2) Uani 1 1 d D . . . .
H42A H 0.267269 0.696731 0.005012 0.125 Uiso 1 1 calc R U . . .
H42B H 0.165772 0.698377 0.037088 0.125 Uiso 1 1 calc R U . . .
H42C H 0.125042 0.589315 0.001721 0.125 Uiso 1 1 calc R U . . .
O8 O 0.0964(6) 0.8223(7) 0.0946(2) 0.0494(17) Uani 0.526(4) 1 d D . P B 1
P8 P -0.0432(3) 0.7502(3) 0.08904(7) 0.0405(5) Uani 0.526(4) 1 d D . P B 1
C43 C -0.1101(8) 0.8139(8) 0.1254(3) 0.054(2) Uani 0.526(4) 1 d D . P B 1
H43A H -0.080555 0.813519 0.155647 0.065 Uiso 0.526(4) 1 calc R U P B 1
H43B H -0.078564 0.901561 0.116980 0.065 Uiso 0.526(4) 1 calc R U P B 1
C44 C -0.2498(10) 0.7488(13) 0.1261(5) 0.070(3) Uani 0.526(4) 1 d D . P B 1
H44A H -0.279460 0.776108 0.100910 0.106 Uiso 0.526(4) 1 calc R U P B 1
H44B H -0.277505 0.768906 0.153582 0.106 Uiso 0.526(4) 1 calc R U P B 1
H44C H -0.283305 0.658957 0.124370 0.106 Uiso 0.526(4) 1 calc R U P B 1
C45 C -0.1096(10) 0.5870(7) 0.1003(3) 0.051(2) Uani 0.526(4) 1 d D . P B 1
H45A H -0.199230 0.545204 0.093061 0.061 Uiso 0.526(4) 1 calc R U P B 1
H45B H -0.070784 0.553438 0.080173 0.061 Uiso 0.526(4) 1 calc R U P B 1
C46 C -0.0962(12) 0.5526(11) 0.1470(4) 0.060(3) Uani 0.526(4) 1 d D . P B 1
H46A H -0.140565 0.462026 0.149984 0.091 Uiso 0.526(4) 1 calc R U P B 1
H46B H -0.131389 0.587661 0.167577 0.091 Uiso 0.526(4) 1 calc R U P B 1
H46C H -0.008063 0.585642 0.153734 0.091 Uiso 0.526(4) 1 calc R U P B 1
C47 C -0.0843(11) 0.7559(10) 0.0328(3) 0.053(2) Uani 0.526(4) 1 d D . P B 1
H47A H -0.053695 0.711545 0.014110 0.063 Uiso 0.526(4) 1 calc R U P B 1
H47B H -0.175983 0.712378 0.030211 0.063 Uiso 0.526(4) 1 calc R U P B 1
C48 C -0.0314(16) 0.8868(10) 0.0161(4) 0.074(4) Uani 0.526(4) 1 d D . P B 1
H48A H 0.059499 0.927431 0.015524 0.110 Uiso 0.526(4) 1 calc R U P B 1
H48B H -0.056765 0.932853 0.035707 0.110 Uiso 0.526(4) 1 calc R U P B 1
H48C H -0.062387 0.885245 -0.013731 0.110 Uiso 0.526(4) 1 calc R U P B 1
O8B O 0.0350(8) 0.7809(7) 0.0965(3) 0.0500(18) Uani 0.474(4) 1 d D . P B 2
P8B P -0.0992(3) 0.6808(3) 0.08887(8) 0.0444(6) Uani 0.474(4) 1 d D . P B 2
C43B C -0.1916(17) 0.7072(18) 0.1282(4) 0.105(8) Uani 0.474(4) 1 d D . P B 2
H43C H -0.156040 0.714581 0.157997 0.126 Uiso 0.474(4) 1 calc R U P B 2
H43D H -0.187927 0.786801 0.121238 0.126 Uiso 0.474(4) 1 calc R U P B 2
C44B C -0.3237(17) 0.606(3) 0.1285(9) 0.189(19) Uani 0.474(4) 1 d D . P B 2
H44D H -0.370065 0.625340 0.150252 0.284 Uiso 0.474(4) 1 calc R U P B 2
H44E H -0.328171 0.527629 0.136134 0.284 Uiso 0.474(4) 1 calc R U P B 2
H44F H -0.359891 0.599452 0.099148 0.284 Uiso 0.474(4) 1 calc R U P B 2
C45B C -0.1227(10) 0.5289(9) 0.0960(4) 0.052(2) Uani 0.474(4) 1 d D . P B 2
H45C H -0.209850 0.468463 0.088307 0.062 Uiso 0.474(4) 1 calc R U P B 2
H45D H -0.068665 0.517017 0.074898 0.062 Uiso 0.474(4) 1 calc R U P B 2
C46B C -0.0967(12) 0.4990(13) 0.1421(4) 0.056(3) Uani 0.474(4) 1 d D . P B 2
H46D H -0.139144 0.408768 0.146064 0.084 Uiso 0.474(4) 1 calc R U P B 2
H46E H -0.127265 0.535220 0.164060 0.084 Uiso 0.474(4) 1 calc R U P B 2
H46F H -0.007063 0.533605 0.145931 0.084 Uiso 0.474(4) 1 calc R U P B 2
C47B C -0.1438(9) 0.6873(10) 0.0337(3) 0.052(3) Uani 0.474(4) 1 d D . P B 2
H47C H -0.086370 0.678526 0.013323 0.063 Uiso 0.474(4) 1 calc R U P B 2
H47D H -0.228301 0.616395 0.028534 0.063 Uiso 0.474(4) 1 calc R U P B 2
C48B C -0.1431(15) 0.8068(13) 0.0233(4) 0.073(4) Uani 0.474(4) 1 d D . P B 2
H48D H -0.132475 0.822340 -0.008556 0.109 Uiso 0.474(4) 1 calc R U P B 2
H48E H -0.074413 0.875746 0.038985 0.109 Uiso 0.474(4) 1 calc R U P B 2
H48F H -0.221963 0.799613 0.032626 0.109 Uiso 0.474(4) 1 calc R U P B 2
P9 P 0.500000 0.500000 0.500000 0.0555(5) Uani 1 2 d DS . P . .
F1 F 0.5496(8) 0.4591(5) 0.5400(2) 0.146(4) Uani 1 1 d D . . . .
F2 F 0.6365(5) 0.5813(6) 0.4819(3) 0.142(3) Uani 1 1 d D . . . .
F3 F 0.4795(5) 0.3816(4) 0.47364(17) 0.0906(14) Uani 1 1 d D . . . .
P10 P 0.500000 0.500000 0.000000 0.1019(13) Uani 1 2 d DS . P . .
F4 F 0.5544(8) 0.6088(9) 0.0335(3) 0.160(4) Uani 1 1 d D . . . .
F5 F 0.5851(7) 0.4501(8) 0.0197(2) 0.136(3) Uani 1 1 d D . . . .
F6 F 0.6058(7) 0.5784(8) -0.03503(19) 0.129(3) Uani 1 1 d D . . . .
P11 P 0.8547(3) 0.1981(3) 0.09628(11) 0.0600(11) Uani 0.535(6) 1 d D U P C 1
F7 F 0.9300(7) 0.2670(9) 0.1402(2) 0.090(3) Uani 0.535(6) 1 d D U P C 1
F8 F 0.7275(7) 0.1371(9) 0.1254(3) 0.090(3) Uani 0.535(6) 1 d D U P C 1
F9 F 0.8583(10) 0.0772(8) 0.1124(4) 0.092(3) Uani 0.535(6) 1 d D U P C 1
F10 F 0.9818(9) 0.2515(12) 0.0706(3) 0.123(4) Uani 0.535(6) 1 d D U P C 1
F11 F 0.8500(14) 0.3183(8) 0.0839(4) 0.121(3) Uani 0.535(6) 1 d D U P C 1
F12 F 0.7777(9) 0.1289(7) 0.0539(2) 0.099(3) Uani 0.535(6) 1 d D U P C 1
P11B P 0.8952(4) 0.1717(3) 0.08378(13) 0.0579(8) Uani 0.465(6) 1 d D U P C 2
F7B F 0.9135(12) 0.2017(12) 0.1344(3) 0.103(4) Uani 0.465(6) 1 d D U P C 2
F8B F 0.7651(10) 0.1744(11) 0.0856(4) 0.087(2) Uani 0.465(6) 1 d D U P C 2
F9B F 0.8181(13) 0.0317(8) 0.0928(4) 0.096(3) Uani 0.465(6) 1 d D U P C 2
F10B F 1.0206(8) 0.1675(12) 0.0820(3) 0.088(3) Uani 0.465(6) 1 d D U P C 2
F11B F 0.9642(10) 0.3137(7) 0.0710(3) 0.077(2) Uani 0.465(6) 1 d D U P C 2
F12B F 0.8779(10) 0.1461(9) 0.0320(2) 0.087(3) Uani 0.465(6) 1 d D U P C 2
P12 P 0.5145(4) 0.4850(3) 0.25180(13) 0.0587(6) Uani 0.745(7) 1 d D U P D 1
F13 F 0.5110(9) 0.3895(8) 0.2871(3) 0.135(3) Uani 0.745(7) 1 d D U P D 1
F14 F 0.5986(8) 0.5984(7) 0.2826(3) 0.109(2) Uani 0.745(7) 1 d D U P D 1
F15 F 0.3936(7) 0.4752(8) 0.2710(3) 0.108(2) Uani 0.745(7) 1 d D U P D 1
F16 F 0.5173(8) 0.5756(7) 0.2157(3) 0.121(3) Uani 0.745(7) 1 d D U P D 1
F17 F 0.4217(8) 0.3717(6) 0.2222(3) 0.102(2) Uani 0.745(7) 1 d D U P D 1
F18 F 0.6341(9) 0.4925(11) 0.2307(4) 0.131(3) Uani 0.745(7) 1 d D U P D 1
P12B P 0.5246(16) 0.4829(13) 0.2485(5) 0.089(3) Uani 0.255(7) 1 d D U P D 2
F13B F 0.530(2) 0.3609(13) 0.2558(7) 0.106(4) Uani 0.255(7) 1 d D U P D 2
F14B F 0.603(2) 0.5373(18) 0.2932(6) 0.099(4) Uani 0.255(7) 1 d D U P D 2
F15B F 0.455(2) 0.4616(18) 0.2946(6) 0.105(4) Uani 0.255(7) 1 d D U P D 2
F16B F 0.522(2) 0.6062(16) 0.2413(6) 0.109(5) Uani 0.255(7) 1 d D U P D 2
F17B F 0.498(2) 0.4496(18) 0.1980(5) 0.100(5) Uani 0.255(7) 1 d D U P D 2
F18B F 0.6689(15) 0.5561(17) 0.2366(10) 0.103(5) Uani 0.255(7) 1 d D U P D 2
P13 P 0.2009(7) 0.8154(9) 0.4024(2) 0.1274(19) Uani 0.646(10) 1 d D U P E 1
F19 F 0.2526(10) 0.7371(12) 0.4235(3) 0.130(3) Uani 0.646(10) 1 d D U P E 1
F20 F 0.3347(11) 0.9401(12) 0.4125(4) 0.173(5) Uani 0.646(10) 1 d D U P E 1
F21 F 0.1536(14) 0.8334(16) 0.4474(4) 0.165(4) Uani 0.646(10) 1 d D U P E 1
F22 F 0.0723(10) 0.7060(11) 0.3936(5) 0.157(5) Uani 0.646(10) 1 d D U P E 1
F23 F 0.1611(14) 0.9085(12) 0.3797(5) 0.171(5) Uani 0.646(10) 1 d D U P E 1
F24 F 0.2615(13) 0.8154(12) 0.3568(3) 0.139(4) Uani 0.646(10) 1 d D U P E 1
P13B P 0.1884(14) 0.8389(14) 0.4050(4) 0.135(3) Uani 0.354(10) 1 d D U P E 2
F19B F 0.2700(18) 0.829(2) 0.4425(6) 0.163(6) Uani 0.354(10) 1 d D U P E 2
F20B F 0.2998(18) 0.975(2) 0.3930(8) 0.181(7) Uani 0.354(10) 1 d D U P E 2
F21B F 0.140(2) 0.906(2) 0.4372(6) 0.140(5) Uani 0.354(10) 1 d D U P E 2
F22B F 0.0723(16) 0.719(2) 0.4242(8) 0.136(5) Uani 0.354(10) 1 d D U P E 2
F23B F 0.1090(19) 0.846(2) 0.3669(5) 0.148(6) Uani 0.354(10) 1 d D U P E 2
F24B F 0.245(3) 0.781(3) 0.3713(7) 0.159(6) Uani 0.354(10) 1 d D U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Zn1 O3 1.899(8) . ?
Zn1 O2 1.918(10) . ?
Zn1 O1 1.920(7) . ?
Zn1 O4 1.920(3) . ?
Zn1 O3B 1.933(8) . ?
Zn1 O2B 1.937(9) . ?
Zn1 O1B 1.952(9) . ?
O1 P1 1.519(7) . ?
P1 C3 1.766(9) . ?
P1 C1 1.776(10) . ?
P1 C5 1.786(9) . ?
C1 C2 1.486(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.503(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.522(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O1B P1B 1.509(8) . ?
P1B C3B 1.765(10) . ?
P1B C1B 1.790(10) . ?
P1B C5B 1.807(10) . ?
C1B C2B 1.530(13) . ?
C1B H1C 0.9900 . ?
C1B H1D 0.9900 . ?
C2B H2D 0.9800 . ?
C2B H2E 0.9800 . ?
C2B H2F 0.9800 . ?
C3B C4B 1.482(13) . ?
C3B H3C 0.9900 . ?
C3B H3D 0.9900 . ?
C4B H4D 0.9800 . ?
C4B H4E 0.9800 . ?
C4B H4F 0.9800 . ?
C5B C6B 1.498(13) . ?
C5B H5C 0.9900 . ?
C5B H5D 0.9900 . ?
C6B H6D 0.9800 . ?
C6B H6E 0.9800 . ?
C6B H6F 0.9800 . ?
O2 P2 1.506(9) . ?
P2 C7 1.771(12) . ?
P2 C11 1.778(10) . ?
P2 C9 1.809(11) . ?
C7 C8 1.534(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.499(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.458(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O2B P2B 1.502(10) . ?
P2B C11B 1.752(11) . ?
P2B C7B 1.766(12) . ?
P2B C9B 1.799(11) . ?
C7B C8B 1.522(14) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
C9B C10B 1.473(14) . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B C12B 1.440(14) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
O3 P3 1.529(8) . ?
P3 C15 1.767(11) . ?
P3 C13 1.776(10) . ?
P3 C17 1.792(9) . ?
C13 C14 1.532(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.490(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.441(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O3B P3B 1.531(9) . ?
P3B C13B 1.731(11) . ?
P3B C15B 1.793(11) . ?
P3B C17B 1.801(11) . ?
C13B C14B 1.529(14) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B C16B 1.505(14) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B C18B 1.450(13) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
O4 P4 1.516(3) . ?
P4 C19 1.785(5) . ?
P4 C23 1.790(6) . ?
P4 C21 1.796(7) . ?
C19 C20 1.515(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.533(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.515(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O5 P5 1.517(3) . ?
O5 Zn2B 1.887(4) . ?
O5 Zn2 1.987(4) . ?
P5 C27 1.773(5) . ?
P5 C25 1.782(6) . ?
P5 C29 1.806(5) . ?
C25 C26 1.514(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.523(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.532(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O6 P6 1.504(5) . ?
O6 Zn2 1.941(5) . ?
P6 C33 1.782(8) . ?
P6 C35 1.799(7) . ?
P6 C31 1.805(8) . ?
C31 C32 1.531(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.520(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.550(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Zn2 O7 1.863(3) . ?
Zn2 O8 1.914(6) . ?
O6B P6B 1.507(6) . ?
O6B Zn2B 1.939(6) . ?
P6B C31B 1.749(9) . ?
P6B C35B 1.765(9) . ?
P6B C33B 1.842(10) . ?
C31B C32B 1.533(13) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B C34B 1.520(13) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B C36B 1.482(13) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
Zn2B O8B 1.906(7) . ?
Zn2B O7 2.028(4) . ?
O7 P7 1.513(3) . ?
P7 C37 1.776(6) . ?
P7 C39 1.785(5) . ?
P7 C41 1.793(6) . ?
C37 C38 1.513(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.525(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.507(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O8 P8 1.513(7) . ?
P8 C43 1.785(9) . ?
P8 C47 1.791(8) . ?
P8 C45 1.802(8) . ?
C43 C44 1.504(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.512(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.507(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O8B P8B 1.521(8) . ?
P8B C45B 1.775(10) . ?
P8B C47B 1.776(8) . ?
P8B C43B 1.795(10) . ?
C43B C44B 1.488(15) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B C46B 1.522(11) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B C48B 1.516(12) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
P9 F1 1.556(5) . ?
P9 F1 1.556(5) 2_666 ?
P9 F2 1.577(5) 2_666 ?
P9 F2 1.577(5) . ?
P9 F3 1.581(5) 2_666 ?
P9 F3 1.581(5) . ?
P10 F4 1.550(7) 2_665 ?
P10 F4 1.550(7) . ?
P10 F5 1.585(4) . ?
P10 F5 1.585(4) 2_665 ?
P10 F6 1.590(6) 2_665 ?
P10 F6 1.590(6) . ?
P11 F11 1.569(7) . ?
P11 F12 1.578(6) . ?
P11 F10 1.580(8) . ?
P11 F9 1.603(8) . ?
P11 F7 1.608(7) . ?
P11 F8 1.630(8) . ?
P11B F9B 1.537(8) . ?
P11B F7B 1.568(10) . ?
P11B F11B 1.579(8) . ?
P11B F10B 1.584(8) . ?
P11B F12B 1.596(7) . ?
P11B F8B 1.634(10) . ?
P12 F15 1.558(7) . ?
P12 F16 1.560(7) . ?
P12 F14 1.576(7) . ?
P12 F18 1.577(8) . ?
P12 F17 1.581(7) . ?
P12 F13 1.583(7) . ?
P12B F16B 1.566(12) . ?
P12B F13B 1.567(12) . ?
P12B F17B 1.578(12) . ?
P12B F18B 1.595(13) . ?
P12B F15B 1.596(12) . ?
P12B F14B 1.603(12) . ?
F14B F15B 1.59(4) . ?
P13 F22 1.518(10) . ?
P13 F21 1.546(10) . ?
P13 F19 1.547(9) . ?
P13 F24 1.574(9) . ?
P13 F23 1.622(10) . ?
P13 F20 1.640(11) . ?
P13B F23B 1.550(12) . ?
P13B F19B 1.569(12) . ?
P13B F22B 1.579(12) . ?
P13B F21B 1.586(12) . ?
P13B F24B 1.601(12) . ?
P13B F20B 1.604(12) . ?

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
O3 Zn1 O2 115.2(8) . . ?
O3 Zn1 O1 106.1(4) . . ?
O2 Zn1 O1 107.8(6) . . ?
O3 Zn1 O4 113.5(4) . . ?
O2 Zn1 O4 104.9(5) . . ?
O1 Zn1 O4 109.2(3) . . ?
O4 Zn1 O3B 104.8(5) . . ?
O4 Zn1 O2B 110.5(6) . . ?
O3B Zn1 O2B 109.4(9) . . ?
O4 Zn1 O1B 115.0(4) . . ?
O3B Zn1 O1B 102.8(5) . . ?
O2B Zn1 O1B 113.6(7) . . ?
P1 O1 Zn1 137.1(5) . . ?
O1 P1 C3 110.3(5) . . ?
O1 P1 C1 113.0(6) . . ?
C3 P1 C1 104.1(6) . . ?
O1 P1 C5 111.4(5) . . ?
C3 P1 C5 106.3(5) . . ?
C1 P1 C5 111.3(6) . . ?
C2 C1 P1 114.1(10) . . ?
C2 C1 H1A 108.7 . . ?
P1 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
P1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 P1 115.1(8) . . ?
C4 C3 H3A 108.5 . . ?
P1 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
P1 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 113.6(8) . . ?
C6 C5 H5A 108.8 . . ?
P1 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
P1 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P1B O1B Zn1 138.7(6) . . ?
O1B P1B C3B 116.8(6) . . ?
O1B P1B C1B 109.8(7) . . ?
C3B P1B C1B 105.9(7) . . ?
O1B P1B C5B 112.0(6) . . ?
C3B P1B C5B 102.3(6) . . ?
C1B P1B C5B 109.6(6) . . ?
C2B C1B P1B 113.6(10) . . ?
C2B C1B H1C 108.8 . . ?
P1B C1B H1C 108.8 . . ?
C2B C1B H1D 108.8 . . ?
P1B C1B H1D 108.8 . . ?
H1C C1B H1D 107.7 . . ?
C1B C2B H2D 109.5 . . ?
C1B C2B H2E 109.5 . . ?
H2D C2B H2E 109.5 . . ?
C1B C2B H2F 109.5 . . ?
H2D C2B H2F 109.5 . . ?
H2E C2B H2F 109.5 . . ?
C4B C3B P1B 115.1(12) . . ?
C4B C3B H3C 108.5 . . ?
P1B C3B H3C 108.5 . . ?
C4B C3B H3D 108.5 . . ?
P1B C3B H3D 108.5 . . ?
H3C C3B H3D 107.5 . . ?
C3B C4B H4D 109.5 . . ?
C3B C4B H4E 109.5 . . ?
H4D C4B H4E 109.5 . . ?
C3B C4B H4F 109.5 . . ?
H4D C4B H4F 109.5 . . ?
H4E C4B H4F 109.5 . . ?
C6B C5B P1B 114.0(9) . . ?
C6B C5B H5C 108.8 . . ?
P1B C5B H5C 108.8 . . ?
C6B C5B H5D 108.8 . . ?
P1B C5B H5D 108.8 . . ?
H5C C5B H5D 107.7 . . ?
C5B C6B H6D 109.5 . . ?
C5B C6B H6E 109.5 . . ?
H6D C6B H6E 109.5 . . ?
C5B C6B H6F 109.5 . . ?
H6D C6B H6F 109.5 . . ?
H6E C6B H6F 109.5 . . ?
P2 O2 Zn1 136.1(10) . . ?
O2 P2 C7 111.9(9) . . ?
O2 P2 C11 110.5(7) . . ?
C7 P2 C11 111.6(7) . . ?
O2 P2 C9 107.6(9) . . ?
C7 P2 C9 114.2(9) . . ?
C11 P2 C9 100.5(7) . . ?
C8 C7 P2 111.0(10) . . ?
C8 C7 H7A 109.4 . . ?
P2 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
P2 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P2 115.1(12) . . ?
C10 C9 H9A 108.5 . . ?
P2 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
P2 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P2 116.2(9) . . ?
C12 C11 H11A 108.2 . . ?
P2 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
P2 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2B O2B Zn1 146.2(12) . . ?
O2B P2B C11B 112.7(8) . . ?
O2B P2B C7B 112.4(10) . . ?
C11B P2B C7B 114.8(9) . . ?
O2B P2B C9B 113.3(10) . . ?
C11B P2B C9B 101.7(9) . . ?
C7B P2B C9B 100.8(9) . . ?
C8B C7B P2B 106.2(14) . . ?
C8B C7B H7C 110.5 . . ?
P2B C7B H7C 110.5 . . ?
C8B C7B H7D 110.5 . . ?
P2B C7B H7D 110.5 . . ?
H7C C7B H7D 108.7 . . ?
C7B C8B H8D 109.5 . . ?
C7B C8B H8E 109.5 . . ?
H8D C8B H8E 109.5 . . ?
C7B C8B H8F 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
C10B C9B P2B 115.8(13) . . ?
C10B C9B H9C 108.3 . . ?
P2B C9B H9C 108.3 . . ?
C10B C9B H9D 108.3 . . ?
P2B C9B H9D 108.3 . . ?
H9C C9B H9D 107.4 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C12B C11B P2B 125.5(12) . . ?
C12B C11B H11C 105.9 . . ?
P2B C11B H11C 105.9 . . ?
C12B C11B H11D 105.9 . . ?
P2B C11B H11D 105.9 . . ?
H11C C11B H11D 106.3 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
P3 O3 Zn1 134.9(6) . . ?
O3 P3 C15 108.8(7) . . ?
O3 P3 C13 110.8(7) . . ?
C15 P3 C13 110.4(7) . . ?
O3 P3 C17 106.5(6) . . ?
C15 P3 C17 105.5(7) . . ?
C13 P3 C17 114.5(7) . . ?
C14 C13 P3 115.5(10) . . ?
C14 C13 H13A 108.4 . . ?
P3 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
P3 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P3 116.4(10) . . ?
C16 C15 H15A 108.2 . . ?
P3 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
P3 C15 H15B 108.2 . . ?
H15A C15 H15B 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P3 114.1(9) . . ?
C18 C17 H17A 108.7 . . ?
P3 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
P3 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P3B O3B Zn1 151.1(9) . . ?
O3B P3B C13B 113.0(9) . . ?
O3B P3B C15B 109.4(8) . . ?
C13B P3B C15B 113.0(8) . . ?
O3B P3B C17B 110.0(8) . . ?
C13B P3B C17B 112.5(9) . . ?
C15B P3B C17B 97.9(8) . . ?
C14B C13B P3B 108.9(11) . . ?
C14B C13B H13C 109.9 . . ?
P3B C13B H13C 109.9 . . ?
C14B C13B H13D 109.9 . . ?
P3B C13B H13D 109.9 . . ?
H13C C13B H13D 108.3 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C16B C15B P3B 120.9(12) . . ?
C16B C15B H15C 107.1 . . ?
P3B C15B H15C 107.1 . . ?
C16B C15B H15D 107.1 . . ?
P3B C15B H15D 107.1 . . ?
H15C C15B H15D 106.8 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C18B C17B P3B 122.0(12) . . ?
C18B C17B H17C 106.8 . . ?
P3B C17B H17C 106.8 . . ?
C18B C17B H17D 106.8 . . ?
P3B C17B H17D 106.8 . . ?
H17C C17B H17D 106.7 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
P4 O4 Zn1 147.7(2) . . ?
O4 P4 C19 112.4(3) . . ?
O4 P4 C23 111.9(3) . . ?
C19 P4 C23 108.2(3) . . ?
O4 P4 C21 109.2(3) . . ?
C19 P4 C21 107.3(4) . . ?
C23 P4 C21 107.6(4) . . ?
C20 C19 P4 114.4(5) . . ?
C20 C19 H19A 108.7 . . ?
P4 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
P4 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P4 111.6(7) . . ?
C22 C21 H21A 109.3 . . ?
P4 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
P4 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P4 113.0(5) . . ?
C24 C23 H23A 109.0 . . ?
P4 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
P4 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P5 O5 Zn2B 151.2(3) . . ?
P5 O5 Zn2 137.9(3) . . ?
O5 P5 C27 110.2(3) . . ?
O5 P5 C25 113.2(3) . . ?
C27 P5 C25 107.9(3) . . ?
O5 P5 C29 108.0(3) . . ?
C27 P5 C29 108.5(3) . . ?
C25 P5 C29 108.9(3) . . ?
C26 C25 P5 115.1(6) . . ?
C26 C25 H25A 108.5 . . ?
P5 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
P5 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P5 113.1(5) . . ?
C28 C27 H27A 108.9 . . ?
P5 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
P5 C27 H27B 108.9 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P5 113.7(5) . . ?
C30 C29 H29A 108.8 . . ?
P5 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
P5 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P6 O6 Zn2 137.8(5) . . ?
O6 P6 C33 111.3(4) . . ?
O6 P6 C35 110.9(4) . . ?
C33 P6 C35 108.5(4) . . ?
O6 P6 C31 108.1(4) . . ?
C33 P6 C31 109.9(4) . . ?
C35 P6 C31 108.0(5) . . ?
C32 C31 P6 111.4(7) . . ?
C32 C31 H31A 109.4 . . ?
P6 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
P6 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 P6 112.7(6) . . ?
C34 C33 H33A 109.1 . . ?
P6 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
P6 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 P6 113.7(6) . . ?
C36 C35 H35A 108.8 . . ?
P6 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
P6 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 Zn2 O8 108.0(3) . . ?
O7 Zn2 O6 115.1(2) . . ?
O8 Zn2 O6 107.4(3) . . ?
O7 Zn2 O5 107.67(16) . . ?
O8 Zn2 O5 105.0(3) . . ?
O6 Zn2 O5 113.1(2) . . ?
P6B O6B Zn2B 137.1(5) . . ?
O6B P6B C31B 113.0(5) . . ?
O6B P6B C35B 111.7(5) . . ?
C31B P6B C35B 117.5(6) . . ?
O6B P6B C33B 109.1(5) . . ?
C31B P6B C33B 106.5(5) . . ?
C35B P6B C33B 97.6(6) . . ?
C32B C31B P6B 113.5(8) . . ?
C32B C31B H31C 108.9 . . ?
P6B C31B H31C 108.9 . . ?
C32B C31B H31D 108.9 . . ?
P6B C31B H31D 108.9 . . ?
H31C C31B H31D 107.7 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C34B C33B P6B 114.8(8) . . ?
C34B C33B H33C 108.6 . . ?
P6B C33B H33C 108.6 . . ?
C34B C33B H33D 108.6 . . ?
P6B C33B H33D 108.6 . . ?
H33C C33B H33D 107.5 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C36B C35B P6B 117.4(11) . . ?
C36B C35B H35C 107.9 . . ?
P6B C35B H35C 107.9 . . ?
C36B C35B H35D 107.9 . . ?
P6B C35B H35D 107.9 . . ?
H35C C35B H35D 107.2 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
O5 Zn2B O8B 113.9(3) . . ?
O5 Zn2B O6B 107.0(3) . . ?
O8B Zn2B O6B 106.5(3) . . ?
O5 Zn2B O7 105.06(17) . . ?
O8B Zn2B O7 115.3(3) . . ?
O6B Zn2B O7 108.8(2) . . ?
P7 O7 Zn2 140.1(2) . . ?
P7 O7 Zn2B 144.7(2) . . ?
O7 P7 C37 112.6(4) . . ?
O7 P7 C39 110.3(2) . . ?
C37 P7 C39 107.7(3) . . ?
O7 P7 C41 110.9(3) . . ?
C37 P7 C41 106.5(4) . . ?
C39 P7 C41 108.6(3) . . ?
C38 C37 P7 111.8(6) . . ?
C38 C37 H37A 109.3 . . ?
P7 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
P7 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 P7 113.2(4) . . ?
C40 C39 H39A 108.9 . . ?
P7 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
P7 C39 H39B 108.9 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 P7 114.7(6) . . ?
C42 C41 H41A 108.6 . . ?
P7 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
P7 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
P8 O8 Zn2 137.1(4) . . ?
O8 P8 C43 108.5(5) . . ?
O8 P8 C47 110.4(5) . . ?
C43 P8 C47 111.4(5) . . ?
O8 P8 C45 113.1(5) . . ?
C43 P8 C45 109.3(5) . . ?
C47 P8 C45 104.2(5) . . ?
C44 C43 P8 115.9(8) . . ?
C44 C43 H43A 108.3 . . ?
P8 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
P8 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 P8 116.3(7) . . ?
C46 C45 H45A 108.2 . . ?
P8 C45 H45A 108.2 . . ?
C46 C45 H45B 108.2 . . ?
P8 C45 H45B 108.2 . . ?
H45A C45 H45B 107.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 P8 112.5(7) . . ?
C48 C47 H47A 109.1 . . ?
P8 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
P8 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
P8B O8B Zn2B 139.6(5) . . ?
O8B P8B C45B 112.6(5) . . ?
O8B P8B C47B 110.3(5) . . ?
C45B P8B C47B 105.9(5) . . ?
O8B P8B C43B 106.8(7) . . ?
C45B P8B C43B 109.5(7) . . ?
C47B P8B C43B 112.0(6) . . ?
C44B C43B P8B 112.7(10) . . ?
C44B C43B H43C 109.1 . . ?
P8B C43B H43C 109.1 . . ?
C44B C43B H43D 109.1 . . ?
P8B C43B H43D 109.1 . . ?
H43C C43B H43D 107.8 . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C46B C45B P8B 115.5(9) . . ?
C46B C45B H45C 108.4 . . ?
P8B C45B H45C 108.4 . . ?
C46B C45B H45D 108.4 . . ?
P8B C45B H45D 108.4 . . ?
H45C C45B H45D 107.5 . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C48B C47B P8B 113.1(8) . . ?
C48B C47B H47C 109.0 . . ?
P8B C47B H47C 109.0 . . ?
C48B C47B H47D 109.0 . . ?
P8B C47B H47D 109.0 . . ?
H47C C47B H47D 107.8 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
F1 P9 F1 180.0(6) . 2_666 ?
F1 P9 F2 89.7(5) . 2_666 ?
F1 P9 F2 90.3(5) 2_666 2_666 ?
F1 P9 F2 90.3(5) . . ?
F1 P9 F2 89.7(5) 2_666 . ?
F2 P9 F2 180.0 2_666 . ?
F1 P9 F3 90.3(3) . 2_666 ?
F1 P9 F3 89.7(3) 2_666 2_666 ?
F2 P9 F3 92.5(3) 2_666 2_666 ?
F2 P9 F3 87.5(3) . 2_666 ?
F1 P9 F3 89.8(3) . . ?
F1 P9 F3 90.2(3) 2_666 . ?
F2 P9 F3 87.5(3) 2_666 . ?
F2 P9 F3 92.5(3) . . ?
F3 P9 F3 180.0 2_666 . ?
F4 P10 F4 180.0 2_665 . ?
F4 P10 F5 89.4(4) 2_665 . ?
F4 P10 F5 90.6(4) . . ?
F4 P10 F5 90.6(4) 2_665 2_665 ?
F4 P10 F5 89.4(4) . 2_665 ?
F5 P10 F5 180.0 . 2_665 ?
F4 P10 F6 92.0(4) 2_665 2_665 ?
F4 P10 F6 88.0(4) . 2_665 ?
F5 P10 F6 91.0(3) . 2_665 ?
F5 P10 F6 89.0(3) 2_665 2_665 ?
F4 P10 F6 88.0(4) 2_665 . ?
F4 P10 F6 92.0(4) . . ?
F5 P10 F6 89.0(3) . . ?
F5 P10 F6 91.0(3) 2_665 . ?
F6 P10 F6 180.0 2_665 . ?
F11 P11 F12 91.4(5) . . ?
F11 P11 F10 89.1(9) . . ?
F12 P11 F10 91.9(5) . . ?
F11 P11 F9 176.1(7) . . ?
F12 P11 F9 91.7(5) . . ?
F10 P11 F9 93.2(8) . . ?
F11 P11 F7 88.8(5) . . ?
F12 P11 F7 178.5(5) . . ?
F10 P11 F7 89.5(5) . . ?
F9 P11 F7 88.1(5) . . ?
F11 P11 F8 95.0(7) . . ?
F12 P11 F8 90.3(4) . . ?
F10 P11 F8 175.3(8) . . ?
F9 P11 F8 82.6(6) . . ?
F7 P11 F8 88.3(4) . . ?
F9B P11B F7B 91.8(5) . . ?
F9B P11B F11B 174.2(7) . . ?
F7B P11B F11B 92.4(5) . . ?
F9B P11B F10B 92.0(7) . . ?
F7B P11B F10B 90.7(5) . . ?
F11B P11B F10B 92.0(6) . . ?
F9B P11B F12B 90.1(5) . . ?
F7B P11B F12B 178.0(6) . . ?
F11B P11B F12B 85.7(5) . . ?
F10B P11B F12B 89.8(5) . . ?
F9B P11B F8B 87.3(7) . . ?
F7B P11B F8B 89.4(5) . . ?
F11B P11B F8B 88.6(6) . . ?
F10B P11B F8B 179.3(7) . . ?
F12B P11B F8B 90.1(5) . . ?
F15 P12 F16 89.6(5) . . ?
F15 P12 F14 91.8(6) . . ?
F16 P12 F14 90.2(4) . . ?
F15 P12 F18 177.8(6) . . ?
F16 P12 F18 89.5(5) . . ?
F14 P12 F18 90.2(7) . . ?
F15 P12 F17 84.1(6) . . ?
F16 P12 F17 89.4(4) . . ?
F14 P12 F17 175.8(6) . . ?
F18 P12 F17 93.9(6) . . ?
F15 P12 F13 91.3(5) . . ?
F16 P12 F13 177.9(5) . . ?
F14 P12 F13 91.6(5) . . ?
F18 P12 F13 89.5(5) . . ?
F17 P12 F13 88.9(4) . . ?
F16B P12B F13B 179.0(12) . . ?
F16B P12B F17B 91.0(8) . . ?
F13B P12B F17B 89.2(7) . . ?
F16B P12B F18B 88.7(8) . . ?
F13B P12B F18B 90.3(8) . . ?
F17B P12B F18B 87.5(16) . . ?
F16B P12B F15B 90.5(8) . . ?
F13B P12B F15B 90.0(8) . . ?
F17B P12B F15B 141.3(18) . . ?
F18B P12B F15B 131.2(18) . . ?
F16B P12B F14B 90.5(8) . . ?
F13B P12B F14B 89.0(8) . . ?
F17B P12B F14B 158.9(19) . . ?
F18B P12B F14B 71.4(16) . . ?
F15B P12B F14B 59.8(15) . . ?
F15B F14B P12B 59.9(9) . . ?
P12B F15B F14B 60.3(9) . . ?
F22 P13 F21 88.7(9) . . ?
F22 P13 F19 95.1(7) . . ?
F21 P13 F19 91.8(6) . . ?
F22 P13 F24 97.8(9) . . ?
F21 P13 F24 172.6(10) . . ?
F19 P13 F24 90.9(6) . . ?
F22 P13 F23 90.4(7) . . ?
F21 P13 F23 89.9(7) . . ?
F19 P13 F23 174.3(8) . . ?
F24 P13 F23 86.7(6) . . ?
F22 P13 F20 175.5(9) . . ?
F21 P13 F20 88.6(7) . . ?
F19 P13 F20 88.6(6) . . ?
F24 P13 F20 84.6(8) . . ?
F23 P13 F20 86.0(6) . . ?
F23B P13B F19B 177.9(10) . . ?
F23B P13B F22B 91.2(8) . . ?
F19B P13B F22B 88.9(8) . . ?
F23B P13B F21B 90.5(8) . . ?
F19B P13B F21B 91.6(8) . . ?
F22B P13B F21B 82.1(15) . . ?
F23B P13B F24B 89.2(8) . . ?
F19B P13B F24B 88.8(8) . . ?
F22B P13B F24B 102.2(16) . . ?
F21B P13B F24B 175.7(17) . . ?
F23B P13B F20B 90.5(8) . . ?
F19B P13B F20B 89.9(8) . . ?
F22B P13B F20B 168.5(16) . . ?
F21B P13B F20B 86.5(9) . . ?
F24B P13B F20B 89.2(17) . . ?

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
Zn1 O1 P1 C3 -144.8(8) . . . . ?
Zn1 O1 P1 C1 99.1(9) . . . . ?
Zn1 O1 P1 C5 -27.0(10) . . . . ?
O1 P1 C1 C2 -69.7(14) . . . . ?
C3 P1 C1 C2 170.7(13) . . . . ?
C5 P1 C1 C2 56.5(14) . . . . ?
O1 P1 C3 C4 179.6(9) . . . . ?
C1 P1 C3 C4 -59.0(11) . . . . ?
C5 P1 C3 C4 58.7(10) . . . . ?
O1 P1 C5 C6 -56.6(10) . . . . ?
C3 P1 C5 C6 63.6(10) . . . . ?
C1 P1 C5 C6 176.4(9) . . . . ?
Zn1 O1B P1B C3B -141.5(11) . . . . ?
Zn1 O1B P1B C1B 98.0(13) . . . . ?
Zn1 O1B P1B C5B -23.9(14) . . . . ?
O1B P1B C1B C2B 61.2(14) . . . . ?
C3B P1B C1B C2B -65.8(14) . . . . ?
C5B P1B C1B C2B -175.4(12) . . . . ?
O1B P1B C3B C4B -27.3(16) . . . . ?
C1B P1B C3B C4B 95.2(14) . . . . ?
C5B P1B C3B C4B -150.1(13) . . . . ?
O1B P1B C5B C6B -52.8(12) . . . . ?
C3B P1B C5B C6B 73.1(11) . . . . ?
C1B P1B C5B C6B -174.9(11) . . . . ?
Zn1 O2 P2 C7 -33.8(19) . . . . ?
Zn1 O2 P2 C11 -158.8(15) . . . . ?
Zn1 O2 P2 C9 92.4(18) . . . . ?
O2 P2 C7 C8 -58.3(13) . . . . ?
C11 P2 C7 C8 66.1(12) . . . . ?
C9 P2 C7 C8 179.2(10) . . . . ?
O2 P2 C9 C10 -66.4(16) . . . . ?
C7 P2 C9 C10 58.4(16) . . . . ?
C11 P2 C9 C10 178.0(14) . . . . ?
O2 P2 C11 C12 -54.8(15) . . . . ?
C7 P2 C11 C12 -179.9(12) . . . . ?
C9 P2 C11 C12 58.7(14) . . . . ?
Zn1 O2B P2B C11B 179(2) . . . . ?
Zn1 O2B P2B C7B -49(3) . . . . ?
Zn1 O2B P2B C9B 64(3) . . . . ?
O2B P2B C7B C8B -55.0(19) . . . . ?
C11B P2B C7B C8B 75.7(18) . . . . ?
C9B P2B C7B C8B -176.0(16) . . . . ?
O2B P2B C9B C10B -40(2) . . . . ?
C11B P2B C9B C10B -161.4(18) . . . . ?
C7B P2B C9B C10B 80.2(19) . . . . ?
O2B P2B C11B C12B -7(2) . . . . ?
C7B P2B C11B C12B -138(2) . . . . ?
C9B P2B C11B C12B 115(2) . . . . ?
O2 Zn1 O3 P3 -83.4(15) . . . . ?
O1 Zn1 O3 P3 157.4(13) . . . . ?
O4 Zn1 O3 P3 37.5(15) . . . . ?
Zn1 O3 P3 C15 -61.4(15) . . . . ?
Zn1 O3 P3 C13 60.1(15) . . . . ?
Zn1 O3 P3 C17 -174.7(12) . . . . ?
O3 P3 C13 C14 -64.9(13) . . . . ?
C15 P3 C13 C14 55.7(13) . . . . ?
C17 P3 C13 C14 174.6(11) . . . . ?
O3 P3 C15 C16 179.3(13) . . . . ?
C13 P3 C15 C16 57.4(15) . . . . ?
C17 P3 C15 C16 -66.8(15) . . . . ?
O3 P3 C17 C18 -59.8(14) . . . . ?
C15 P3 C17 C18 -175.3(12) . . . . ?
C13 P3 C17 C18 63.1(13) . . . . ?
Zn1 O3B P3B C13B 60(3) . . . . ?
Zn1 O3B P3B C15B -67(3) . . . . ?
Zn1 O3B P3B C17B -173(2) . . . . ?
O3B P3B C13B C14B -67.9(14) . . . . ?
C15B P3B C13B C14B 57.1(14) . . . . ?
C17B P3B C13B C14B 166.7(12) . . . . ?
O3B P3B C15B C16B -44.0(18) . . . . ?
C13B P3B C15B C16B -170.9(14) . . . . ?
C17B P3B C15B C16B 70.5(17) . . . . ?
O3B P3B C17B C18B -58(2) . . . . ?
C13B P3B C17B C18B 69(2) . . . . ?
C15B P3B C17B C18B -172.4(19) . . . . ?
Zn1 O4 P4 C19 35.6(6) . . . . ?
Zn1 O4 P4 C23 -86.4(6) . . . . ?
Zn1 O4 P4 C21 154.6(6) . . . . ?
O4 P4 C19 C20 58.4(7) . . . . ?
C23 P4 C19 C20 -177.5(6) . . . . ?
C21 P4 C19 C20 -61.7(7) . . . . ?
O4 P4 C21 C22 58.7(9) . . . . ?
C19 P4 C21 C22 -179.2(8) . . . . ?
C23 P4 C21 C22 -62.9(9) . . . . ?
O4 P4 C23 C24 67.6(6) . . . . ?
C19 P4 C23 C24 -56.8(6) . . . . ?
C21 P4 C23 C24 -172.5(5) . . . . ?
Zn2B O5 P5 C27 96.8(5) . . . . ?
Zn2 O5 P5 C27 87.7(4) . . . . ?
Zn2B O5 P5 C25 -24.2(6) . . . . ?
Zn2 O5 P5 C25 -33.2(4) . . . . ?
Zn2B O5 P5 C29 -144.9(5) . . . . ?
Zn2 O5 P5 C29 -153.9(4) . . . . ?
O5 P5 C25 C26 -65.1(6) . . . . ?
C27 P5 C25 C26 172.7(5) . . . . ?
C29 P5 C25 C26 55.1(7) . . . . ?
O5 P5 C27 C28 -65.1(6) . . . . ?
C25 P5 C27 C28 59.1(6) . . . . ?
C29 P5 C27 C28 176.8(6) . . . . ?
O5 P5 C29 C30 -61.3(7) . . . . ?
C27 P5 C29 C30 58.2(7) . . . . ?
C25 P5 C29 C30 175.3(7) . . . . ?
Zn2 O6 P6 C33 24.1(7) . . . . ?
Zn2 O6 P6 C35 -96.8(6) . . . . ?
Zn2 O6 P6 C31 144.9(6) . . . . ?
O6 P6 C31 C32 -175.3(8) . . . . ?
C33 P6 C31 C32 -53.6(9) . . . . ?
C35 P6 C31 C32 64.6(9) . . . . ?
O6 P6 C33 C34 57.1(7) . . . . ?
C35 P6 C33 C34 179.5(6) . . . . ?
C31 P6 C33 C34 -62.6(7) . . . . ?
O6 P6 C35 C36 62.0(10) . . . . ?
C33 P6 C35 C36 -60.6(10) . . . . ?
C31 P6 C35 C36 -179.6(9) . . . . ?
Zn2B O6B P6B C31B 148.8(7) . . . . ?
Zn2B O6B P6B C35B -76.1(8) . . . . ?
Zn2B O6B P6B C33B 30.6(8) . . . . ?
O6B P6B C31B C32B 40.8(13) . . . . ?
C35B P6B C31B C32B -91.5(13) . . . . ?
C33B P6B C31B C32B 160.5(11) . . . . ?
O6B P6B C33B C34B 55.0(9) . . . . ?
C31B P6B C33B C34B -67.2(10) . . . . ?
C35B P6B C33B C34B 171.2(9) . . . . ?
O6B P6B C35B C36B -64.2(12) . . . . ?
C31B P6B C35B C36B 68.7(12) . . . . ?
C33B P6B C35B C36B -178.2(11) . . . . ?
P5 O5 Zn2B O8B 165.9(5) . . . . ?
P5 O5 Zn2B O6B -76.7(6) . . . . ?
P5 O5 Zn2B O7 38.8(6) . . . . ?
O8 Zn2 O7 P7 79.2(4) . . . . ?
O6 Zn2 O7 P7 -40.8(5) . . . . ?
O5 Zn2 O7 P7 -167.9(4) . . . . ?
Zn2 O7 P7 C37 28.0(5) . . . . ?
Zn2B O7 P7 C37 49.3(5) . . . . ?
Zn2 O7 P7 C39 148.4(4) . . . . ?
Zn2B O7 P7 C39 169.7(4) . . . . ?
Zn2 O7 P7 C41 -91.2(5) . . . . ?
Zn2B O7 P7 C41 -69.9(5) . . . . ?
O7 P7 C37 C38 59.7(9) . . . . ?
C39 P7 C37 C38 -62.2(9) . . . . ?
C41 P7 C37 C38 -178.5(8) . . . . ?
O7 P7 C39 C40 65.2(6) . . . . ?
C37 P7 C39 C40 -171.5(6) . . . . ?
C41 P7 C39 C40 -56.5(6) . . . . ?
O7 P7 C41 C42 69.2(7) . . . . ?
C37 P7 C41 C42 -53.6(7) . . . . ?
C39 P7 C41 C42 -169.4(5) . . . . ?
Zn2 O8 P8 C43 73.7(9) . . . . ?
Zn2 O8 P8 C47 -164.0(7) . . . . ?
Zn2 O8 P8 C45 -47.7(9) . . . . ?
O8 P8 C43 C44 -176.7(8) . . . . ?
C47 P8 C43 C44 61.6(10) . . . . ?
C45 P8 C43 C44 -53.0(10) . . . . ?
O8 P8 C45 C46 63.6(10) . . . . ?
C43 P8 C45 C46 -57.3(10) . . . . ?
C47 P8 C45 C46 -176.5(9) . . . . ?
O8 P8 C47 C48 -55.5(11) . . . . ?
C43 P8 C47 C48 65.1(11) . . . . ?
C45 P8 C47 C48 -177.2(10) . . . . ?
Zn2B O8B P8B C45B -39.7(11) . . . . ?
Zn2B O8B P8B C47B -157.6(8) . . . . ?
Zn2B O8B P8B C43B 80.5(10) . . . . ?
O8B P8B C43B C44B -172.6(14) . . . . ?
C45B P8B C43B C44B -50.5(16) . . . . ?
C47B P8B C43B C44B 66.7(16) . . . . ?
O8B P8B C45B C46B 62.5(10) . . . . ?
C47B P8B C45B C46B -176.9(9) . . . . ?
C43B P8B C45B C46B -56.0(11) . . . . ?
O8B P8B C47B C48B -64.3(10) . . . . ?
C45B P8B C47B C48B 173.7(9) . . . . ?
C43B P8B C47B C48B 54.4(12) . . . . ?
F16B P12B F14B F15B 90.2(9) . . . . ?
F13B P12B F14B F15B -90.6(8) . . . . ?
F17B P12B F14B F15B -176(3) . . . . ?
F18B P12B F14B F15B 178.7(10) . . . . ?
F16B P12B F15B F14B -90.3(9) . . . . ?
F13B P12B F15B F14B 88.8(8) . . . . ?
F17B P12B F15B F14B 177.5(15) . . . . ?
F18B P12B F15B F14B -1.7(12) . . . . ?

_refine_diff_density_max         1.165
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.093



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_EN2155_0m
_database_code_depnum_ccdc_archive 'CCDC 2012072'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H42 B Br2 N5 Zn, 0.5(C6 H6)'
_chemical_formula_sum            'C28 H45 B Br2 N5 Zn'
_chemical_formula_weight         687.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   12.0353(8)
_cell_length_b                   24.2453(15)
_cell_length_c                   21.5350(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.423(2)
_cell_angle_gamma                90
_cell_volume                     6278.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.5322
_cell_measurement_theta_max      33.2118

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             2824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    3.353
_shelx_estimated_absorpt_T_min   0.260
_shelx_estimated_absorpt_T_max   0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3711
_exptl_absorpt_correction_T_max  0.7465
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            43551
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.726
_diffrn_reflns_theta_max         33.220
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11598
_reflns_number_gt                8441
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1030 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+4.8899P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00043(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11598
_refine_ls_number_parameters     347
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.39973(2) 0.11636(2) 0.65770(2) 0.02840(6) Uani 1 1 d . . . . .
Br2 Br 0.23048(2) -0.01189(2) 0.70750(2) 0.04024(7) Uani 1 1 d . . . . .
Zn1 Zn 0.31995(2) 0.03152(2) 0.62626(2) 0.02318(6) Uani 1 1 d . . . . .
N1 N 0.40715(13) -0.02639(7) 0.57652(7) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.24076(12) 0.03979(6) 0.54099(7) 0.0211(3) Uani 1 1 d . . . . .
N3 N 0.16158(12) 0.07145(6) 0.51220(7) 0.0213(3) Uani 1 1 d . . . . .
N4 N -0.24254(14) 0.13355(8) 0.71077(7) 0.0288(4) Uani 1 1 d . . . . .
H4A H -0.179586 0.118093 0.727991 0.035 Uiso 1 1 calc R U . . .
H4B H -0.279671 0.149699 0.741908 0.035 Uiso 1 1 calc R U . . .
N5 N -0.31184(17) 0.09012(8) 0.68317(8) 0.0343(4) Uani 1 1 d D . . . .
H5A H -0.326(2) 0.0696(11) 0.7141(11) 0.050(8) Uiso 1 1 d D . . . .
H5B H -0.3763(17) 0.1068(11) 0.6746(13) 0.046(8) Uiso 1 1 d D . . . .
C1 C 0.5323(2) -0.05028(11) 0.66414(11) 0.0417(5) Uani 1 1 d . . . . .
H1A H 0.599243 -0.072573 0.672269 0.063 Uiso 1 1 calc R U . . .
H1B H 0.474855 -0.061381 0.692561 0.063 Uiso 1 1 calc R U . . .
H1C H 0.550191 -0.011215 0.670612 0.063 Uiso 1 1 calc R U . . .
C2 C 0.49032(16) -0.05895(8) 0.59839(9) 0.0257(4) Uani 1 1 d . . . . .
C3 C 0.53453(17) -0.09929(9) 0.56065(9) 0.0282(4) Uani 1 1 d . . . . .
H3 H 0.593043 -0.122305 0.576421 0.034 Uiso 1 1 calc R U . . .
C4 C 0.49334(17) -0.10587(9) 0.50024(9) 0.0287(4) Uani 1 1 d . . . . .
H4 H 0.523527 -0.133240 0.474264 0.034 Uiso 1 1 calc R U . . .
C5 C 0.40775(16) -0.07226(8) 0.47789(8) 0.0255(4) Uani 1 1 d . . . . .
H5 H 0.378105 -0.076127 0.436532 0.031 Uiso 1 1 calc R U . . .
C6 C 0.36651(14) -0.03295(7) 0.51720(8) 0.0196(3) Uani 1 1 d . . . . .
C7 C 0.27681(14) 0.00512(7) 0.49812(8) 0.0193(3) Uani 1 1 d . . . . .
C8 C 0.21968(15) 0.01384(8) 0.44113(8) 0.0220(3) Uani 1 1 d . . . . .
H8 H 0.229312 -0.005489 0.403367 0.026 Uiso 1 1 calc R U . . .
C9 C 0.14557(14) 0.05685(8) 0.45123(8) 0.0213(3) Uani 1 1 d . . . . .
C10 C 0.06477(16) 0.08399(8) 0.40494(9) 0.0266(4) Uani 1 1 d . . . . .
C11 C -0.05562(16) 0.07932(10) 0.42656(10) 0.0327(4) Uani 1 1 d . . . . .
H11A H -0.107446 0.092426 0.393460 0.049 Uiso 1 1 calc R U . . .
H11B H -0.063723 0.101854 0.463874 0.049 Uiso 1 1 calc R U . . .
H11C H -0.072086 0.040719 0.436051 0.049 Uiso 1 1 calc R U . . .
C12 C 0.0962(2) 0.14420(10) 0.39554(12) 0.0422(5) Uani 1 1 d . . . . .
H12A H 0.173218 0.146424 0.382693 0.063 Uiso 1 1 calc R U . . .
H12B H 0.089025 0.164395 0.434584 0.063 Uiso 1 1 calc R U . . .
H12C H 0.046556 0.160501 0.363289 0.063 Uiso 1 1 calc R U . . .
C13 C 0.07211(19) 0.05475(10) 0.34203(9) 0.0347(5) Uani 1 1 d . . . . .
H13A H 0.021524 0.072614 0.311363 0.052 Uiso 1 1 calc R U . . .
H13B H 0.051009 0.015946 0.346423 0.052 Uiso 1 1 calc R U . . .
H13C H 0.148466 0.057007 0.328132 0.052 Uiso 1 1 calc R U . . .
C14 C 0.10404(15) 0.11097(8) 0.55138(9) 0.0245(4) Uani 1 1 d . . . . .
H14A H 0.057894 0.136046 0.524747 0.029 Uiso 1 1 calc R U . . .
H14B H 0.159533 0.133542 0.575216 0.029 Uiso 1 1 calc R U . . .
C15 C 0.03061(18) 0.08090(9) 0.59607(10) 0.0337(5) Uani 1 1 d . . . . .
H15A H 0.077024 0.054826 0.621246 0.040 Uiso 1 1 calc R U . . .
H15B H -0.025460 0.059055 0.571757 0.040 Uiso 1 1 calc R U . . .
C16 C -0.0295(2) 0.11953(11) 0.63987(10) 0.0397(5) Uani 1 1 d . . . . .
H16A H -0.052940 0.097804 0.675974 0.048 Uiso 1 1 calc R U . . .
H16B H 0.024064 0.147712 0.655676 0.048 Uiso 1 1 calc R U . . .
C17 C -0.13172(16) 0.14912(9) 0.61116(9) 0.0281(4) Uani 1 1 d . . . . .
H17A H -0.179215 0.121645 0.588753 0.034 Uiso 1 1 calc R U . . .
H17B H -0.106651 0.176069 0.580174 0.034 Uiso 1 1 calc R U . . .
C18 C -0.31993(16) 0.20998(9) 0.63263(9) 0.0271(4) Uani 1 1 d . . . . .
H18 H -0.363988 0.181295 0.609055 0.033 Uiso 1 1 calc R U . . .
C19 C -0.2865(2) 0.25500(11) 0.58672(12) 0.0469(6) Uani 1 1 d . . . . .
H19A H -0.254757 0.236873 0.550289 0.056 Uiso 1 1 calc R U . . .
H19B H -0.354615 0.274678 0.571840 0.056 Uiso 1 1 calc R U . . .
C20 C -0.2029(3) 0.29759(13) 0.61220(18) 0.0665(9) Uani 1 1 d . . . . .
H20A H -0.169824 0.316580 0.576723 0.080 Uiso 1 1 calc R U . . .
H20B H -0.243428 0.325606 0.635866 0.080 Uiso 1 1 calc R U . . .
C21 C -0.1090(2) 0.27432(13) 0.65418(16) 0.0633(9) Uani 1 1 d . . . . .
H21A H -0.073986 0.305174 0.677907 0.076 Uiso 1 1 calc R U . . .
H21B H -0.051905 0.258541 0.627587 0.076 Uiso 1 1 calc R U . . .
C22 C -0.14309(19) 0.22981(12) 0.70052(12) 0.0439(6) Uani 1 1 d . . . . .
H22 H -0.073897 0.213712 0.720457 0.053 Uiso 1 1 calc R U . . .
C23 C -0.2152(2) 0.25303(13) 0.75254(13) 0.0555(8) Uani 1 1 d . . . . .
H23A H -0.222529 0.224236 0.784707 0.067 Uiso 1 1 calc R U . . .
H23B H -0.175631 0.284694 0.772313 0.067 Uiso 1 1 calc R U . . .
C24 C -0.3318(2) 0.27190(12) 0.73067(14) 0.0516(7) Uani 1 1 d . . . . .
H24A H -0.377582 0.276416 0.767436 0.062 Uiso 1 1 calc R U . . .
H24B H -0.325927 0.308451 0.710565 0.062 Uiso 1 1 calc R U . . .
C25 C -0.39132(18) 0.23228(9) 0.68505(10) 0.0336(4) Uani 1 1 d . . . . .
H25A H -0.456756 0.251457 0.665829 0.040 Uiso 1 1 calc R U . . .
H25B H -0.419170 0.200538 0.708777 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2789(5) 0.25559(13) 0.43987(16) 0.0905(16) Uani 1 1 d . . . . .
H26 H 0.298540 0.259187 0.397790 0.109 Uiso 1 1 calc R U . . .
C27 C 0.1737(5) 0.26823(13) 0.4562(2) 0.0892(15) Uani 1 1 d . . . . .
H27 H 0.120951 0.281281 0.425596 0.107 Uiso 1 1 calc R U . . .
C28 C 0.1434(4) 0.26228(12) 0.5163(2) 0.0802(11) Uani 1 1 d . . . . .
H28 H 0.069688 0.270395 0.527449 0.096 Uiso 1 1 calc R U . . .
B1 B -0.20717(18) 0.18160(10) 0.66116(9) 0.0262(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Zn1 2.3572(3) . ?
Br2 Zn1 2.3425(3) . ?
Zn1 N2 2.0427(15) . ?
Zn1 N1 2.0773(15) . ?
N1 C2 1.344(2) . ?
N1 C6 1.358(2) . ?
N2 C7 1.334(2) . ?
N2 N3 1.353(2) . ?
N3 C9 1.366(2) . ?
N3 C14 1.469(2) . ?
N4 N5 1.455(3) . ?
N4 B1 1.649(3) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N5 H5A 0.855(17) . ?
N5 H5B 0.887(17) . ?
C1 C2 1.498(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.392(3) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.466(2) . ?
C7 C8 1.397(2) . ?
C8 C9 1.395(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.513(3) . ?
C10 C12 1.524(3) . ?
C10 C13 1.535(3) . ?
C10 C11 1.545(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.520(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.532(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.532(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 B1 1.639(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.538(3) . ?
C18 C25 1.545(3) . ?
C18 B1 1.619(3) . ?
C18 H18 1.0000 . ?
C19 C20 1.527(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.525(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.537(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.552(3) . ?
C22 B1 1.620(3) . ?
C22 H22 1.0000 . ?
C23 C24 1.531(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.531(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.364(7) . ?
C26 C28 1.371(6) 7_556 ?
C26 H26 0.9500 . ?
C27 C28 1.365(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N1 80.18(6) . . ?
N2 Zn1 Br2 120.25(4) . . ?
N1 Zn1 Br2 109.85(4) . . ?
N2 Zn1 Br1 109.96(4) . . ?
N1 Zn1 Br1 121.96(4) . . ?
Br2 Zn1 Br1 111.846(11) . . ?
C2 N1 C6 119.61(16) . . ?
C2 N1 Zn1 126.95(12) . . ?
C6 N1 Zn1 113.24(12) . . ?
C7 N2 N3 106.46(14) . . ?
C7 N2 Zn1 114.02(12) . . ?
N3 N2 Zn1 139.49(11) . . ?
N2 N3 C9 111.19(14) . . ?
N2 N3 C14 116.52(14) . . ?
C9 N3 C14 132.10(16) . . ?
N5 N4 B1 113.95(14) . . ?
N5 N4 H4A 108.8 . . ?
B1 N4 H4A 108.8 . . ?
N5 N4 H4B 108.8 . . ?
B1 N4 H4B 108.8 . . ?
H4A N4 H4B 107.7 . . ?
N4 N5 H5A 104(2) . . ?
N4 N5 H5B 103.7(19) . . ?
H5A N5 H5B 103(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 120.36(17) . . ?
N1 C2 C1 117.72(18) . . ?
C3 C2 C1 121.92(19) . . ?
C4 C3 C2 120.01(18) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.45(18) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 118.35(17) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
N1 C6 C5 122.22(17) . . ?
N1 C6 C7 114.93(15) . . ?
C5 C6 C7 122.85(16) . . ?
N2 C7 C8 110.49(16) . . ?
N2 C7 C6 117.38(15) . . ?
C8 C7 C6 132.11(16) . . ?
C9 C8 C7 105.68(15) . . ?
C9 C8 H8 127.2 . . ?
C7 C8 H8 127.2 . . ?
N3 C9 C8 106.16(15) . . ?
N3 C9 C10 125.53(17) . . ?
C8 C9 C10 128.29(16) . . ?
C9 C10 C12 110.36(17) . . ?
C9 C10 C13 108.73(16) . . ?
C12 C10 C13 107.54(18) . . ?
C9 C10 C11 110.76(16) . . ?
C12 C10 C11 110.58(18) . . ?
C13 C10 C11 108.77(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 110.58(16) . . ?
N3 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 113.51(19) . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C15 115.47(19) . . ?
C17 C16 H16A 108.4 . . ?
C15 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C15 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 B1 114.69(16) . . ?
C16 C17 H17A 108.6 . . ?
B1 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
B1 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C19 C18 C25 112.96(18) . . ?
C19 C18 B1 107.93(17) . . ?
C25 C18 B1 110.77(16) . . ?
C19 C18 H18 108.4 . . ?
C25 C18 H18 108.4 . . ?
B1 C18 H18 108.4 . . ?
C20 C19 C18 115.8(2) . . ?
C20 C19 H19A 108.3 . . ?
C18 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
C18 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C21 C20 C19 115.0(2) . . ?
C21 C20 H20A 108.5 . . ?
C19 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C20 C21 C22 115.7(2) . . ?
C20 C21 H21A 108.4 . . ?
C22 C21 H21A 108.4 . . ?
C20 C21 H21B 108.4 . . ?
C22 C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 C23 112.7(2) . . ?
C21 C22 B1 107.5(2) . . ?
C23 C22 B1 111.79(18) . . ?
C21 C22 H22 108.2 . . ?
C23 C22 H22 108.2 . . ?
B1 C22 H22 108.2 . . ?
C24 C23 C22 114.8(2) . . ?
C24 C23 H23A 108.6 . . ?
C22 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.5 . . ?
C25 C24 C23 114.1(2) . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 C18 115.38(18) . . ?
C24 C25 H25A 108.4 . . ?
C18 C25 H25A 108.4 . . ?
C24 C25 H25B 108.4 . . ?
C18 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C27 C26 C28 120.4(4) . 7_556 ?
C27 C26 H26 119.8 . . ?
C28 C26 H26 119.8 7_556 . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C26 119.0(4) . 7_556 ?
C27 C28 H28 120.5 . . ?
C26 C28 H28 120.5 7_556 . ?
C18 B1 C22 105.34(18) . . ?
C18 B1 C17 115.70(16) . . ?
C22 B1 C17 115.19(17) . . ?
C18 B1 N4 108.12(15) . . ?
C22 B1 N4 107.52(16) . . ?
C17 B1 N4 104.58(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 N3 C9 0.76(19) . . . . ?
Zn1 N2 N3 C9 178.71(14) . . . . ?
C7 N2 N3 C14 176.33(15) . . . . ?
Zn1 N2 N3 C14 -5.7(3) . . . . ?
C6 N1 C2 C3 -0.2(3) . . . . ?
Zn1 N1 C2 C3 174.41(14) . . . . ?
C6 N1 C2 C1 -179.87(19) . . . . ?
Zn1 N1 C2 C1 -5.3(3) . . . . ?
N1 C2 C3 C4 0.3(3) . . . . ?
C1 C2 C3 C4 -180.0(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C2 N1 C6 C5 0.0(3) . . . . ?
Zn1 N1 C6 C5 -175.30(14) . . . . ?
C2 N1 C6 C7 -179.39(16) . . . . ?
Zn1 N1 C6 C7 5.32(19) . . . . ?
C4 C5 C6 N1 0.0(3) . . . . ?
C4 C5 C6 C7 179.37(17) . . . . ?
N3 N2 C7 C8 -0.71(19) . . . . ?
Zn1 N2 C7 C8 -179.25(12) . . . . ?
N3 N2 C7 C6 178.10(14) . . . . ?
Zn1 N2 C7 C6 -0.45(19) . . . . ?
N1 C6 C7 N2 -3.3(2) . . . . ?
C5 C6 C7 N2 177.27(17) . . . . ?
N1 C6 C7 C8 175.15(18) . . . . ?
C5 C6 C7 C8 -4.2(3) . . . . ?
N2 C7 C8 C9 0.4(2) . . . . ?
C6 C7 C8 C9 -178.16(18) . . . . ?
N2 N3 C9 C8 -0.50(19) . . . . ?
C14 N3 C9 C8 -175.17(17) . . . . ?
N2 N3 C9 C10 -179.06(16) . . . . ?
C14 N3 C9 C10 6.3(3) . . . . ?
C7 C8 C9 N3 0.06(19) . . . . ?
C7 C8 C9 C10 178.55(17) . . . . ?
N3 C9 C10 C12 62.8(2) . . . . ?
C8 C9 C10 C12 -115.4(2) . . . . ?
N3 C9 C10 C13 -179.45(17) . . . . ?
C8 C9 C10 C13 2.3(3) . . . . ?
N3 C9 C10 C11 -60.0(2) . . . . ?
C8 C9 C10 C11 121.8(2) . . . . ?
N2 N3 C14 C15 -68.9(2) . . . . ?
C9 N3 C14 C15 105.6(2) . . . . ?
N3 C14 C15 C16 178.28(17) . . . . ?
C14 C15 C16 C17 77.9(3) . . . . ?
C15 C16 C17 B1 169.86(19) . . . . ?
C25 C18 C19 C20 69.5(3) . . . . ?
B1 C18 C19 C20 -53.3(3) . . . . ?
C18 C19 C20 C21 40.5(3) . . . . ?
C19 C20 C21 C22 -41.2(4) . . . . ?
C20 C21 C22 C23 -69.1(3) . . . . ?
C20 C21 C22 B1 54.6(3) . . . . ?
C21 C22 C23 C24 68.6(3) . . . . ?
B1 C22 C23 C24 -52.7(3) . . . . ?
C22 C23 C24 C25 43.5(3) . . . . ?
C23 C24 C25 C18 -44.8(3) . . . . ?
C19 C18 C25 C24 -66.8(3) . . . . ?
B1 C18 C25 C24 54.5(3) . . . . ?
C28 C26 C27 C28 -1.3(6) 7_556 . . . ?
C26 C27 C28 C26 1.3(6) . . . 7_556 ?
C19 C18 B1 C22 64.9(2) . . . . ?
C25 C18 B1 C22 -59.2(2) . . . . ?
C19 C18 B1 C17 -63.5(2) . . . . ?
C25 C18 B1 C17 172.33(18) . . . . ?
C19 C18 B1 N4 179.64(17) . . . . ?
C25 C18 B1 N4 55.5(2) . . . . ?
C21 C22 B1 C18 -65.5(2) . . . . ?
C23 C22 B1 C18 58.8(3) . . . . ?
C21 C22 B1 C17 63.3(3) . . . . ?
C23 C22 B1 C17 -172.4(2) . . . . ?
C21 C22 B1 N4 179.41(19) . . . . ?
C23 C22 B1 N4 -56.3(3) . . . . ?
C16 C17 B1 C18 -176.28(19) . . . . ?
C16 C17 B1 C22 60.3(3) . . . . ?
C16 C17 B1 N4 -57.5(2) . . . . ?
N5 N4 B1 C18 60.3(2) . . . . ?
N5 N4 B1 C22 173.57(17) . . . . ?
N5 N4 B1 C17 -63.5(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4B Br1 0.91 2.77 3.4970(15) 137.5 2_556 yes
N5 H5A Br2 0.855(17) 2.81(2) 3.5248(19) 142(2) 2_556 yes
N5 H5B Br1 0.887(17) 2.715(19) 3.549(2) 157(2) 1_455 yes

_refine_diff_density_max         0.926
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.088



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_EN2199_0m
_database_code_depnum_ccdc_archive 'CCDC 2012075'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   27.6433(13)
_cell_length_b                   15.2931(8)
_cell_length_c                   18.2871(9)
_cell_angle_alpha                90
_cell_angle_beta                 119.6838(15)
_cell_angle_gamma                90
_cell_volume                     6716.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.5641
_cell_measurement_theta_max      33.0791

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_F_000             3264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    2.188
_shelx_estimated_absorpt_T_min   0.532
_shelx_estimated_absorpt_T_max   0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6296
_exptl_absorpt_correction_T_max  0.7465
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            84422
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.268
_diffrn_reflns_theta_max         33.204
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12839
_reflns_number_gt                9789
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2018.7-2 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1030 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
A methylene chloride molecule was refined as disordered with four 
alternative orientations. The disordered moieties were restrained 
to have similar geometries. Uij components of ADPs for disordered 
atoms closer to each other than 2.0 Angstrom were restrained to be 
similar. Subject to these conditions the occupancy rates refined 
to 0.312(3), 0.319(2), 0.253(2) and 0.115(2). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²+8.7133P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00084(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12839
_refine_ls_number_parameters     478
_refine_ls_number_restraints     295
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1067
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

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

_refine_diff_density_max         1.392
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.076


