# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2015632'
loop_
_audit_author_name
_audit_author_address
'Rupak Saha'
;Indian Institute of Science
India
;
_audit_update_record             
;
2020-07-11 deposited with the CCDC.	2020-11-17 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         'C32 H32 B Cl2 F2 N5 Zn'
_chemical_formula_sum            'C32 H32 B Cl2 F2 N5 Zn'
_chemical_formula_weight         671.70

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'
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'
B B 0.0013 0.0007 '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'

_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                   9.2744(9)
_cell_length_b                   9.7480(9)
_cell_length_c                   19.5970(17)
_cell_angle_alpha                89.105(3)
_cell_angle_beta                 85.816(3)
_cell_angle_gamma                62.062(3)
_cell_volume                     1560.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    44774
_cell_measurement_theta_min      3.120
_cell_measurement_theta_max      27.588

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.001
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44774
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.120
_diffrn_reflns_theta_max         27.588
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7221
_reflns_number_gt                4662
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0501P)²+0.8721P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7221
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1191
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001

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 1.38866(4) 0.26752(4) 0.39335(2) 0.04311(12) Uani 1 1 d . . . . .
N1 N 1.2051(3) 0.2570(3) 0.45899(11) 0.0414(5) Uani 1 1 d . . . . .
N2 N 1.3401(3) 0.4851(3) 0.35054(12) 0.0469(6) Uani 1 1 d . . . . .
N3 N 1.1601(3) 0.3368(3) 0.32515(11) 0.0406(5) Uani 1 1 d . . . . .
N4 N 0.3606(3) 0.6494(3) 0.10250(12) 0.0502(6) Uani 1 1 d . . . . .
N5 N 0.3795(3) 0.3927(3) 0.07872(12) 0.0458(6) Uani 1 1 d . . . . .
Cl1 Cl 1.54581(10) 0.05308(9) 0.32808(4) 0.0584(2) Uani 1 1 d . . . . .
Cl2 Cl 1.55292(11) 0.26377(11) 0.47616(5) 0.0741(3) Uani 1 1 d . . . . .
B1 B 0.2708(5) 0.5690(5) 0.07233(18) 0.0559(10) Uani 1 1 d . . . . .
F1 F 0.2455(3) 0.6063(3) 0.00432(9) 0.0845(7) Uani 1 1 d . . . . .
F2 F 0.1209(2) 0.6140(3) 0.10873(11) 0.0784(6) Uani 1 1 d . . . . .
C1 C 1.2401(4) 0.1683(4) 0.51423(16) 0.0551(8) Uani 1 1 d . . . . .
H1 H 1.345838 0.124689 0.528441 0.066 Uiso 1 1 calc R U . . .
C2 C 1.1254(5) 0.1392(4) 0.55086(17) 0.0662(10) Uani 1 1 d . . . . .
H2 H 1.153534 0.074774 0.588452 0.079 Uiso 1 1 calc R U . . .
C3 C 0.9702(4) 0.2065(4) 0.53089(18) 0.0670(10) Uani 1 1 d . . . . .
H3 H 0.890768 0.187831 0.554643 0.080 Uiso 1 1 calc R U . . .
C4 C 0.9306(4) 0.3024(4) 0.47546(17) 0.0555(8) Uani 1 1 d . . . . .
H4 H 0.823910 0.351605 0.462285 0.067 Uiso 1 1 calc R U . . .
C5 C 1.0515(3) 0.3243(3) 0.43979(14) 0.0416(7) Uani 1 1 d . . . . .
C6 C 1.0245(3) 0.4214(3) 0.37701(14) 0.0443(7) Uani 1 1 d . . . . .
H6A H 0.921458 0.442112 0.359203 0.053 Uiso 1 1 calc R U . . .
H6B H 1.019807 0.519878 0.388451 0.053 Uiso 1 1 calc R U . . .
C7 C 1.1755(4) 0.4385(4) 0.27267(15) 0.0530(8) Uani 1 1 d . . . . .
H7A H 1.069637 0.501870 0.254904 0.064 Uiso 1 1 calc R U . . .
H7B H 1.250498 0.375780 0.235107 0.064 Uiso 1 1 calc R U . . .
C8 C 1.2368(4) 0.5419(4) 0.30088(15) 0.0493(7) Uani 1 1 d . . . . .
C9 C 1.1939(5) 0.6864(4) 0.27400(17) 0.0669(10) Uani 1 1 d . . . . .
H9 H 1.119509 0.724794 0.240452 0.080 Uiso 1 1 calc R U . . .
C10 C 1.2630(6) 0.7729(4) 0.29765(19) 0.0771(12) Uani 1 1 d . . . . .
H10 H 1.237378 0.869732 0.279575 0.093 Uiso 1 1 calc R U . . .
C11 C 1.3688(5) 0.7154(4) 0.3475(2) 0.0723(11) Uani 1 1 d . . . . .
H11 H 1.416304 0.772630 0.363932 0.087 Uiso 1 1 calc R U . . .
C12 C 1.4054(4) 0.5716(4) 0.37369(17) 0.0581(9) Uani 1 1 d . . . . .
H12 H 1.477026 0.533343 0.408244 0.070 Uiso 1 1 calc R U . . .
C13 C 1.1547(4) 0.2002(3) 0.29604(14) 0.0454(7) Uani 1 1 d . . . . .
H13A H 1.154058 0.133464 0.333193 0.055 Uiso 1 1 calc R U . . .
H13B H 1.253825 0.141889 0.266765 0.055 Uiso 1 1 calc R U . . .
C14 C 1.0089(4) 0.2385(3) 0.25510(14) 0.0425(7) Uani 1 1 d . . . . .
C15 C 0.8661(4) 0.2453(3) 0.28507(15) 0.0474(7) Uani 1 1 d . . . . .
H15 H 0.863005 0.214999 0.330163 0.057 Uiso 1 1 calc R U . . .
C16 C 0.7286(4) 0.2960(3) 0.24944(14) 0.0447(7) Uani 1 1 d . . . . .
H16 H 0.634126 0.298406 0.270411 0.054 Uiso 1 1 calc R U . . .
C17 C 0.7295(3) 0.3437(3) 0.18231(13) 0.0390(6) Uani 1 1 d . . . . .
C18 C 0.8746(3) 0.3289(3) 0.15073(14) 0.0447(7) Uani 1 1 d . . . . .
H18 H 0.879056 0.354040 0.104915 0.054 Uiso 1 1 calc R U . . .
C19 C 1.0128(4) 0.2773(4) 0.18654(14) 0.0465(7) Uani 1 1 d . . . . .
H19 H 1.109332 0.268265 0.164684 0.056 Uiso 1 1 calc R U . . .
C20 C 0.5772(3) 0.4160(3) 0.14541(13) 0.0401(6) Uani 1 1 d . . . . .
C21 C 0.4993(4) 0.5770(3) 0.13948(15) 0.0454(7) Uani 1 1 d . . . . .
C22 C 0.5338(4) 0.6937(4) 0.16548(17) 0.0566(8) Uani 1 1 d . . . . .
C23 C 0.4148(5) 0.8321(4) 0.1428(2) 0.0713(10) Uani 1 1 d . . . . .
H23 H 0.404839 0.929577 0.151974 0.086 Uiso 1 1 calc R U . . .
C24 C 0.3120(4) 0.8035(4) 0.10413(18) 0.0646(10) Uani 1 1 d . . . . .
C25 C 0.5193(3) 0.3237(3) 0.11603(14) 0.0408(6) Uani 1 1 d . . . . .
C26 C 0.5811(4) 0.1602(3) 0.11162(14) 0.0452(7) Uani 1 1 d . . . . .
C27 C 0.4776(4) 0.1375(4) 0.07166(15) 0.0561(8) Uani 1 1 d . . . . .
H27 H 0.487810 0.041281 0.059557 0.067 Uiso 1 1 calc R U . . .
C28 C 0.3560(4) 0.2797(4) 0.05223(15) 0.0539(8) Uani 1 1 d . . . . .
C29 C 0.2189(5) 0.3106(5) 0.00854(19) 0.0778(11) Uani 1 1 d . . . . .
H29A H 0.224608 0.213893 -0.004993 0.117 Uiso 1 1 calc R U . . .
H29B H 0.116300 0.372729 0.033990 0.117 Uiso 1 1 calc R U . . .
H29C H 0.227844 0.365101 -0.031449 0.117 Uiso 1 1 calc R U . . .
C30 C 0.7262(4) 0.0350(4) 0.14239(17) 0.0595(9) Uani 1 1 d . . . . .
H30A H 0.778067 0.080662 0.167921 0.089 Uiso 1 1 calc R U . . .
H30B H 0.691806 -0.024632 0.172387 0.089 Uiso 1 1 calc R U . . .
H30C H 0.802338 -0.031565 0.106703 0.089 Uiso 1 1 calc R U . . .
C31 C 0.6653(5) 0.6795(4) 0.2094(2) 0.0735(11) Uani 1 1 d . . . . .
H31A H 0.733866 0.572014 0.218702 0.110 Uiso 1 1 calc R U . . .
H31B H 0.730096 0.721317 0.185958 0.110 Uiso 1 1 calc R U . . .
H31C H 0.616425 0.735995 0.251693 0.110 Uiso 1 1 calc R U . . .
C32 C 0.1700(5) 0.9164(4) 0.0667(2) 0.0928(14) Uani 1 1 d . . . . .
H32A H 0.154724 1.019642 0.074042 0.139 Uiso 1 1 calc R U . . .
H32B H 0.191413 0.890996 0.018602 0.139 Uiso 1 1 calc R U . . .
H32C H 0.072897 0.910994 0.083306 0.139 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
Zn1 N1 2.098(2) . ?
Zn1 N2 2.124(2) . ?
Zn1 Cl1 2.2554(8) . ?
Zn1 Cl2 2.2940(9) . ?
Zn1 N3 2.404(2) . ?
N1 C1 1.336(4) . ?
N1 C5 1.341(3) . ?
N2 C8 1.339(4) . ?
N2 C12 1.347(4) . ?
N3 C7 1.463(4) . ?
N3 C6 1.471(4) . ?
N3 C13 1.481(3) . ?
N4 C24 1.351(4) . ?
N4 C21 1.396(4) . ?
N4 B1 1.534(5) . ?
N5 C28 1.337(4) . ?
N5 C25 1.405(4) . ?
N5 B1 1.541(5) . ?
B1 F1 1.384(4) . ?
B1 F2 1.389(4) . ?
C1 C2 1.376(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.359(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.502(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.498(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.379(4) . ?
C9 C10 1.378(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.356(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.512(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.382(4) . ?
C14 C19 1.393(4) . ?
C15 C16 1.374(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(4) . ?
C17 C20 1.489(4) . ?
C18 C19 1.380(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.394(4) . ?
C20 C21 1.394(4) . ?
C21 C22 1.427(4) . ?
C22 C23 1.376(5) . ?
C22 C31 1.497(5) . ?
C23 C24 1.387(5) . ?
C23 H23 0.9300 . ?
C24 C32 1.497(5) . ?
C25 C26 1.420(4) . ?
C26 C27 1.377(4) . ?
C26 C30 1.490(4) . ?
C27 C28 1.386(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.494(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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 118.02(9) . . ?
N1 Zn1 Cl1 115.80(7) . . ?
N2 Zn1 Cl1 117.21(7) . . ?
N1 Zn1 Cl2 97.25(7) . . ?
N2 Zn1 Cl2 98.21(7) . . ?
Cl1 Zn1 Cl2 104.76(4) . . ?
N1 Zn1 N3 74.29(8) . . ?
N2 Zn1 N3 74.32(9) . . ?
Cl1 Zn1 N3 91.78(6) . . ?
Cl2 Zn1 N3 163.44(6) . . ?
C1 N1 C5 118.9(3) . . ?
C1 N1 Zn1 121.87(19) . . ?
C5 N1 Zn1 118.60(18) . . ?
C8 N2 C12 118.5(3) . . ?
C8 N2 Zn1 119.59(19) . . ?
C12 N2 Zn1 121.9(2) . . ?
C7 N3 C6 112.7(2) . . ?
C7 N3 C13 112.9(2) . . ?
C6 N3 C13 112.4(2) . . ?
C7 N3 Zn1 105.10(17) . . ?
C6 N3 Zn1 99.89(15) . . ?
C13 N3 Zn1 113.01(17) . . ?
C24 N4 C21 107.5(3) . . ?
C24 N4 B1 126.6(3) . . ?
C21 N4 B1 125.6(3) . . ?
C28 N5 C25 108.3(3) . . ?
C28 N5 B1 126.8(3) . . ?
C25 N5 B1 124.9(3) . . ?
F1 B1 F2 109.2(3) . . ?
F1 B1 N4 110.6(3) . . ?
F2 B1 N4 110.2(3) . . ?
F1 B1 N5 110.1(3) . . ?
F2 B1 N5 109.6(3) . . ?
N4 B1 N5 107.2(3) . . ?
N1 C1 C2 122.4(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C6 114.9(2) . . ?
C4 C5 C6 123.8(3) . . ?
N3 C6 C5 108.9(2) . . ?
N3 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
N3 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N3 C7 C8 111.4(2) . . ?
N3 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N3 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N2 C8 C9 121.9(3) . . ?
N2 C8 C7 117.3(3) . . ?
C9 C8 C7 120.7(3) . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.2 . . ?
N2 C12 C11 121.7(4) . . ?
N2 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
N3 C13 C14 114.7(2) . . ?
N3 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
N3 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 C19 118.3(3) . . ?
C15 C14 C13 121.5(3) . . ?
C19 C14 C13 120.1(3) . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 C20 119.9(2) . . ?
C16 C17 C20 121.4(2) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C25 C20 C21 121.9(3) . . ?
C25 C20 C17 120.4(3) . . ?
C21 C20 C17 117.7(2) . . ?
C20 C21 N4 119.8(3) . . ?
C20 C21 C22 131.8(3) . . ?
N4 C21 C22 108.4(3) . . ?
C23 C22 C21 105.4(3) . . ?
C23 C22 C31 124.4(3) . . ?
C21 C22 C31 130.3(3) . . ?
C22 C23 C24 109.3(3) . . ?
C22 C23 H23 125.3 . . ?
C24 C23 H23 125.3 . . ?
N4 C24 C23 109.3(3) . . ?
N4 C24 C32 121.9(4) . . ?
C23 C24 C32 128.7(4) . . ?
C20 C25 N5 119.9(3) . . ?
C20 C25 C26 132.2(3) . . ?
N5 C25 C26 107.7(2) . . ?
C27 C26 C25 105.5(3) . . ?
C27 C26 C30 125.5(3) . . ?
C25 C26 C30 129.1(3) . . ?
C26 C27 C28 109.7(3) . . ?
C26 C27 H27 125.2 . . ?
C28 C27 H27 125.2 . . ?
N5 C28 C27 108.9(3) . . ?
N5 C28 C29 123.0(3) . . ?
C27 C28 C29 128.1(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C31 H31A 109.5 . . ?
C22 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C22 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C32 H32A 109.5 . . ?
C24 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C24 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C24 N4 B1 F1 56.6(4) . . . . ?
C21 N4 B1 F1 -130.3(3) . . . . ?
C24 N4 B1 F2 -64.2(4) . . . . ?
C21 N4 B1 F2 108.8(3) . . . . ?
C24 N4 B1 N5 176.6(3) . . . . ?
C21 N4 B1 N5 -10.3(4) . . . . ?
C28 N5 B1 F1 -51.9(4) . . . . ?
C25 N5 B1 F1 130.3(3) . . . . ?
C28 N5 B1 F2 68.1(4) . . . . ?
C25 N5 B1 F2 -109.7(3) . . . . ?
C28 N5 B1 N4 -172.3(3) . . . . ?
C25 N5 B1 N4 9.9(4) . . . . ?
C5 N1 C1 C2 2.3(5) . . . . ?
Zn1 N1 C1 C2 -168.5(3) . . . . ?
N1 C1 C2 C3 -1.7(5) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C3 C4 C5 2.0(5) . . . . ?
C1 N1 C5 C4 -0.6(4) . . . . ?
Zn1 N1 C5 C4 170.4(2) . . . . ?
C1 N1 C5 C6 -179.8(3) . . . . ?
Zn1 N1 C5 C6 -8.8(3) . . . . ?
C3 C4 C5 N1 -1.5(5) . . . . ?
C3 C4 C5 C6 177.6(3) . . . . ?
C7 N3 C6 C5 -160.7(2) . . . . ?
C13 N3 C6 C5 70.4(3) . . . . ?
Zn1 N3 C6 C5 -49.7(2) . . . . ?
N1 C5 C6 N3 44.0(3) . . . . ?
C4 C5 C6 N3 -135.2(3) . . . . ?
C6 N3 C7 C8 70.7(3) . . . . ?
C13 N3 C7 C8 -160.7(3) . . . . ?
Zn1 N3 C7 C8 -37.1(3) . . . . ?
C12 N2 C8 C9 -1.1(4) . . . . ?
Zn1 N2 C8 C9 176.3(2) . . . . ?
C12 N2 C8 C7 175.7(3) . . . . ?
Zn1 N2 C8 C7 -6.8(3) . . . . ?
N3 C7 C8 N2 32.4(4) . . . . ?
N3 C7 C8 C9 -150.7(3) . . . . ?
N2 C8 C9 C10 1.8(5) . . . . ?
C7 C8 C9 C10 -174.9(3) . . . . ?
C8 C9 C10 C11 -1.2(5) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C8 N2 C12 C11 -0.2(4) . . . . ?
Zn1 N2 C12 C11 -177.6(2) . . . . ?
C10 C11 C12 N2 0.7(5) . . . . ?
C7 N3 C13 C14 -63.2(3) . . . . ?
C6 N3 C13 C14 65.6(3) . . . . ?
Zn1 N3 C13 C14 177.67(18) . . . . ?
N3 C13 C14 C15 -92.2(3) . . . . ?
N3 C13 C14 C19 83.9(3) . . . . ?
C19 C14 C15 C16 -3.1(4) . . . . ?
C13 C14 C15 C16 173.1(3) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C15 C16 C17 C18 4.4(4) . . . . ?
C15 C16 C17 C20 -172.9(3) . . . . ?
C16 C17 C18 C19 -4.1(4) . . . . ?
C20 C17 C18 C19 173.2(3) . . . . ?
C17 C18 C19 C14 0.2(4) . . . . ?
C15 C14 C19 C18 3.4(4) . . . . ?
C13 C14 C19 C18 -172.9(3) . . . . ?
C18 C17 C20 C25 102.1(3) . . . . ?
C16 C17 C20 C25 -80.7(3) . . . . ?
C18 C17 C20 C21 -75.7(3) . . . . ?
C16 C17 C20 C21 101.5(3) . . . . ?
C25 C20 C21 N4 -0.8(4) . . . . ?
C17 C20 C21 N4 176.9(2) . . . . ?
C25 C20 C21 C22 179.0(3) . . . . ?
C17 C20 C21 C22 -3.3(5) . . . . ?
C24 N4 C21 C20 -179.1(3) . . . . ?
B1 N4 C21 C20 6.7(4) . . . . ?
C24 N4 C21 C22 1.0(3) . . . . ?
B1 N4 C21 C22 -173.1(3) . . . . ?
C20 C21 C22 C23 179.8(3) . . . . ?
N4 C21 C22 C23 -0.3(3) . . . . ?
C20 C21 C22 C31 -1.4(6) . . . . ?
N4 C21 C22 C31 178.4(3) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C31 C22 C23 C24 -179.3(3) . . . . ?
C21 N4 C24 C23 -1.3(3) . . . . ?
B1 N4 C24 C23 172.8(3) . . . . ?
C21 N4 C24 C32 177.2(3) . . . . ?
B1 N4 C24 C32 -8.7(5) . . . . ?
C22 C23 C24 N4 1.1(4) . . . . ?
C22 C23 C24 C32 -177.2(3) . . . . ?
C21 C20 C25 N5 0.5(4) . . . . ?
C17 C20 C25 N5 -177.2(2) . . . . ?
C21 C20 C25 C26 175.8(3) . . . . ?
C17 C20 C25 C26 -1.9(5) . . . . ?
C28 N5 C25 C20 175.9(2) . . . . ?
B1 N5 C25 C20 -6.0(4) . . . . ?
C28 N5 C25 C26 -0.5(3) . . . . ?
B1 N5 C25 C26 177.7(3) . . . . ?
C20 C25 C26 C27 -175.2(3) . . . . ?
N5 C25 C26 C27 0.5(3) . . . . ?
C20 C25 C26 C30 4.6(5) . . . . ?
N5 C25 C26 C30 -179.7(3) . . . . ?
C25 C26 C27 C28 -0.4(3) . . . . ?
C30 C26 C27 C28 179.8(3) . . . . ?
C25 N5 C28 C27 0.2(3) . . . . ?
B1 N5 C28 C27 -177.9(3) . . . . ?
C25 N5 C28 C29 -179.2(3) . . . . ?
B1 N5 C28 C29 2.7(5) . . . . ?
C26 C27 C28 N5 0.1(4) . . . . ?
C26 C27 C28 C29 179.5(3) . . . . ?

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
C32 H32B F1 0.96 2.59 3.021(5) 107.2 . yes
C32 H32C F2 0.96 2.76 3.272(5) 114.3 . yes

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2015633'
loop_
_audit_author_name
_audit_author_address
'Rupak Saha'
;Indian Institute of Science
India
;
_audit_update_record             
;
2020-07-11 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H30 B Cl2 F2 I2 N5 Zn'
_chemical_formula_sum            'C32 H30 B Cl2 F2 I2 N5 Zn'
_chemical_formula_weight         923.49

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'
B B 0.0013 0.0007 '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'
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'
I I -0.4742 1.8119 '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                   8.292(3)
_cell_length_b                   14.512(5)
_cell_length_c                   20.033(7)
_cell_angle_alpha                72.252(17)
_cell_angle_beta                 82.738(17)
_cell_angle_gamma                74.828(18)
_cell_volume                     2213.1(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    46131
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      27.8

_exptl_crystal_description       flat
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    2.103
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46131
_diffrn_reflns_av_unetI/netI     0.1359
_diffrn_reflns_av_R_equivalents  0.1281
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.089
_diffrn_reflns_theta_max         27.845
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10293
_reflns_number_gt                3975
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0927P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10293
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.2096
_refine_ls_wR_factor_gt          0.1739
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_restrained_S_all      0.852
_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
I1 I 0.75083(10) 0.88069(6) 0.29085(3) 0.1178(3) Uani 1 1 d . . . . .
I2 I 1.21537(10) 0.37000(5) 0.79318(4) 0.1191(3) Uani 1 1 d . . . . .
Zn1 Zn 0.00121(8) 0.77389(7) 0.89395(4) 0.0586(3) Uani 1 1 d . . . . .
Cl1 Cl -0.1712(2) 0.76980(17) 0.81494(10) 0.0735(6) Uani 1 1 d . . . . .
Cl2 Cl -0.1930(3) 0.8122(2) 0.98506(13) 0.1079(9) Uani 1 1 d . . . . .
F1 F 1.2148(5) 0.5153(3) 0.4722(2) 0.0844(13) Uani 1 1 d . . . . .
F2 F 1.2914(5) 0.6428(3) 0.4963(2) 0.0840(13) Uani 1 1 d . . . . .
N1 N 0.1369(6) 0.8814(4) 0.8875(3) 0.0562(14) Uani 1 1 d . . . . .
N3 N 0.2420(5) 0.7357(4) 0.8203(3) 0.0469(12) Uani 1 1 d . . . . .
N4 N 1.0030(6) 0.6695(4) 0.4673(3) 0.0590(15) Uani 1 1 d . . . . .
N2 N 0.1306(6) 0.6291(5) 0.9485(3) 0.0608(15) Uani 1 1 d . . . . .
N5 N 1.1110(6) 0.5527(4) 0.5831(3) 0.0566(14) Uani 1 1 d . . . . .
C17 C 0.6705(7) 0.7028(5) 0.6143(3) 0.0496(15) Uani 1 1 d . . . . .
C14 C 0.3757(7) 0.7654(5) 0.6954(3) 0.0485(15) Uani 1 1 d . . . . .
C20 C 0.8314(7) 0.6646(5) 0.5771(3) 0.0449(15) Uani 1 1 d . . . . .
C13 C 0.2243(7) 0.7907(5) 0.7443(3) 0.0483(15) Uani 1 1 d . . . . .
H4A H 0.1999 0.8615 0.7395 0.058 Uiso 1 1 calc R U . . .
H4B H 0.1286 0.7777 0.7287 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3031(7) 0.8585(5) 0.8692(3) 0.0485(15) Uani 1 1 d . . . . .
C9 C 0.3276(10) 0.4747(7) 0.9426(4) 0.074(2) Uani 1 1 d . . . . .
H6 H 0.4059 0.4398 0.9161 0.089 Uiso 1 1 calc R U . . .
C16 C 0.6554(8) 0.7803(5) 0.6439(3) 0.0591(18) Uani 1 1 d . . . . .
H7 H 0.7414 0.8131 0.6368 0.071 Uiso 1 1 calc R U . . .
C6 C 0.3694(7) 0.7607(5) 0.8526(3) 0.0544(17) Uani 1 1 d . . . . .
H8A H 0.4672 0.7643 0.8206 0.065 Uiso 1 1 calc R U . . .
H8B H 0.4031 0.7084 0.8954 0.065 Uiso 1 1 calc R U . . .
C8 C 0.2425(8) 0.5741(6) 0.9110(4) 0.0562(17) Uani 1 1 d . . . . .
C26 C 0.9626(8) 0.5350(5) 0.6893(3) 0.0604(18) Uani 1 1 d . . . . .
C1 C 0.0685(10) 0.9675(6) 0.9071(4) 0.072(2) Uani 1 1 d . . . . .
H11 H -0.0459 0.9839 0.9179 0.086 Uiso 1 1 calc R U . . .
C22 C 0.7404(9) 0.7780(5) 0.4530(3) 0.0590(17) Uani 1 1 d . . . . .
C21 C 0.8507(7) 0.7046(5) 0.5039(3) 0.0530(16) Uani 1 1 d . . . . .
C28 C 1.2087(9) 0.4791(6) 0.6322(4) 0.068(2) Uani 1 1 d . . . . .
C7 C 0.2710(8) 0.6275(6) 0.8336(3) 0.0600(18) Uani 1 1 d . . . . .
H15A H 0.3851 0.6014 0.8183 0.072 Uiso 1 1 calc R U . . .
H15B H 0.1965 0.6139 0.8061 0.072 Uiso 1 1 calc R U . . .
C24 C 0.9923(9) 0.7166(6) 0.3986(4) 0.0657(19) Uani 1 1 d . . . . .
C15 C 0.5108(8) 0.8089(5) 0.6844(3) 0.0562(17) Uani 1 1 d . . . . .
H17 H 0.5052 0.8593 0.7049 0.067 Uiso 1 1 calc R U . . .
C23 C 0.8354(11) 0.7850(6) 0.3881(3) 0.075(2) Uani 1 1 d . . . . .
C25 C 0.9568(8) 0.5899(5) 0.6163(3) 0.0552(17) Uani 1 1 d . . . . .
C19 C 0.3878(8) 0.6896(5) 0.6623(3) 0.0580(18) Uani 1 1 d . . . . .
H20 H 0.2989 0.6596 0.6676 0.070 Uiso 1 1 calc R U . . .
C27 C 1.1210(9) 0.4680(5) 0.6979(4) 0.0664(19) Uani 1 1 d . . . . .
C4 C 0.4027(10) 0.9198(7) 0.8727(4) 0.073(2) Uani 1 1 d . . . . .
H22 H 0.5165 0.9034 0.8608 0.088 Uiso 1 1 calc R U . . .
C18 C 0.5328(8) 0.6592(5) 0.6215(3) 0.0582(18) Uani 1 1 d . . . . .
H23 H 0.5377 0.6106 0.5994 0.070 Uiso 1 1 calc R U . . .
C32 C 1.1282(10) 0.6991(8) 0.3426(4) 0.104(3) Uani 1 1 d . . . . .
H24A H 1.2197 0.6462 0.3636 0.156 Uiso 1 1 calc R U . . .
H24B H 1.1668 0.7588 0.3212 0.156 Uiso 1 1 calc R U . . .
H24C H 1.0841 0.6811 0.3076 0.156 Uiso 1 1 calc R U . . .
C2 C 0.1651(11) 1.0300(6) 0.9111(4) 0.079(2) Uani 1 1 d . . . . .
H25 H 0.1174 1.0871 0.9250 0.095 Uiso 1 1 calc R U . . .
C12 C 0.1042(10) 0.5854(7) 1.0189(4) 0.075(2) Uani 1 1 d . . . . .
H26 H 0.0320 0.6234 1.0452 0.090 Uiso 1 1 calc R U . . .
C3 C 0.3361(11) 1.0049(7) 0.8936(4) 0.082(2) Uani 1 1 d . . . . .
H27 H 0.4045 1.0453 0.8959 0.098 Uiso 1 1 calc R U . . .
C30 C 0.8265(11) 0.5424(7) 0.7489(4) 0.089(3) Uani 1 1 d . . . . .
H28A H 0.7296 0.5931 0.7305 0.133 Uiso 1 1 calc R U . . .
H28B H 0.8687 0.5592 0.7850 0.133 Uiso 1 1 calc R U . . .
H28C H 0.7964 0.4796 0.7681 0.133 Uiso 1 1 calc R U . . .
C10 C 0.2951(11) 0.4292(8) 1.0126(5) 0.093(3) Uani 1 1 d . . . . .
H29 H 0.3460 0.3629 1.0334 0.112 Uiso 1 1 calc R U . . .
C31 C 0.5647(9) 0.8384(7) 0.4653(4) 0.084(2) Uani 1 1 d . . . . .
H30A H 0.5225 0.8820 0.4213 0.126 Uiso 1 1 calc R U . . .
H30B H 0.5684 0.8772 0.4961 0.126 Uiso 1 1 calc R U . . .
H30C H 0.4925 0.7941 0.4864 0.126 Uiso 1 1 calc R U . . .
C11 C 0.1785(13) 0.4888(9) 1.0523(4) 0.100(3) Uani 1 1 d . . . . .
H31 H 0.1547 0.4617 1.0998 0.120 Uiso 1 1 calc R U . . .
C29 C 1.3808(9) 0.4220(7) 0.6166(5) 0.091(3) Uani 1 1 d . . . . .
H32A H 1.4097 0.4446 0.5674 0.137 Uiso 1 1 calc R U . . .
H32B H 1.3829 0.3523 0.6293 0.137 Uiso 1 1 calc R U . . .
H32C H 1.4598 0.4323 0.6431 0.137 Uiso 1 1 calc R U . . .
B1 B 1.1623(10) 0.5936(7) 0.5027(4) 0.062(2) 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
I1 C23 2.098(7) . ?
I2 C27 2.101(7) . ?
Zn1 N2 2.115(6) . ?
Zn1 N1 2.115(5) . ?
Zn1 Cl1 2.2861(19) . ?
Zn1 Cl2 2.375(2) . ?
Zn1 N3 2.376(4) . ?
F1 B1 1.397(9) . ?
F2 B1 1.408(9) . ?
N1 C5 1.360(7) . ?
N1 C1 1.381(9) . ?
N3 C7 1.469(8) . ?
N3 C6 1.476(7) . ?
N3 C13 1.494(7) . ?
N4 C24 1.340(9) . ?
N4 C21 1.432(7) . ?
N4 B1 1.569(10) . ?
N2 C8 1.365(8) . ?
N2 C12 1.374(9) . ?
N5 C28 1.369(9) . ?
N5 C25 1.418(8) . ?
N5 B1 1.581(10) . ?
C17 C16 1.395(8) . ?
C17 C18 1.417(8) . ?
C17 C20 1.502(8) . ?
C14 C15 1.387(8) . ?
C14 C19 1.425(9) . ?
C14 C13 1.530(8) . ?
C20 C25 1.404(9) . ?
C20 C21 1.409(8) . ?
C13 H4A 0.9700 . ?
C13 H4B 0.9700 . ?
C5 C4 1.384(9) . ?
C5 C6 1.505(9) . ?
C9 C10 1.380(11) . ?
C9 C8 1.415(10) . ?
C9 H6 0.9300 . ?
C16 C15 1.402(8) . ?
C16 H7 0.9300 . ?
C6 H8A 0.9700 . ?
C6 H8B 0.9700 . ?
C8 C7 1.527(9) . ?
C26 C27 1.409(10) . ?
C26 C25 1.438(9) . ?
C26 C30 1.544(10) . ?
C1 C2 1.382(10) . ?
C1 H11 0.9300 . ?
C22 C23 1.422(9) . ?
C22 C21 1.440(9) . ?
C22 C31 1.525(10) . ?
C28 C27 1.407(10) . ?
C28 C29 1.499(10) . ?
C7 H15A 0.9700 . ?
C7 H15B 0.9700 . ?
C24 C23 1.410(11) . ?
C24 C32 1.515(9) . ?
C15 H17 0.9300 . ?
C19 C18 1.415(8) . ?
C19 H20 0.9300 . ?
C4 C3 1.380(11) . ?
C4 H22 0.9300 . ?
C18 H23 0.9300 . ?
C32 H24A 0.9600 . ?
C32 H24B 0.9600 . ?
C32 H24C 0.9600 . ?
C2 C3 1.396(11) . ?
C2 H25 0.9300 . ?
C12 C11 1.369(12) . ?
C12 H26 0.9300 . ?
C3 H27 0.9300 . ?
C30 H28A 0.9600 . ?
C30 H28B 0.9600 . ?
C30 H28C 0.9600 . ?
C10 C11 1.450(13) . ?
C10 H29 0.9300 . ?
C31 H30A 0.9600 . ?
C31 H30B 0.9600 . ?
C31 H30C 0.9600 . ?
C11 H31 0.9300 . ?
C29 H32A 0.9600 . ?
C29 H32B 0.9600 . ?
C29 H32C 0.9600 . ?

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 111.7(2) . . ?
N2 Zn1 Cl1 111.68(15) . . ?
N1 Zn1 Cl1 129.10(16) . . ?
N2 Zn1 Cl2 99.38(16) . . ?
N1 Zn1 Cl2 96.21(15) . . ?
Cl1 Zn1 Cl2 101.80(8) . . ?
N2 Zn1 N3 75.28(19) . . ?
N1 Zn1 N3 74.98(18) . . ?
Cl1 Zn1 N3 91.57(12) . . ?
Cl2 Zn1 N3 166.63(13) . . ?
C5 N1 C1 119.4(6) . . ?
C5 N1 Zn1 117.1(4) . . ?
C1 N1 Zn1 123.2(5) . . ?
C7 N3 C6 111.0(5) . . ?
C7 N3 C13 112.5(4) . . ?
C6 N3 C13 113.2(5) . . ?
C7 N3 Zn1 103.0(3) . . ?
C6 N3 Zn1 101.3(3) . . ?
C13 N3 Zn1 114.8(3) . . ?
C24 N4 C21 109.3(6) . . ?
C24 N4 B1 125.3(5) . . ?
C21 N4 B1 125.2(5) . . ?
C8 N2 C12 117.8(7) . . ?
C8 N2 Zn1 118.1(4) . . ?
C12 N2 Zn1 124.1(6) . . ?
C28 N5 C25 109.0(6) . . ?
C28 N5 B1 126.1(6) . . ?
C25 N5 B1 124.8(6) . . ?
C16 C17 C18 118.9(5) . . ?
C16 C17 C20 120.6(5) . . ?
C18 C17 C20 120.6(5) . . ?
C15 C14 C19 116.9(5) . . ?
C15 C14 C13 122.9(5) . . ?
C19 C14 C13 120.1(5) . . ?
C25 C20 C21 122.2(5) . . ?
C25 C20 C17 119.1(5) . . ?
C21 C20 C17 118.8(6) . . ?
N3 C13 C14 115.9(5) . . ?
N3 C13 H4A 108.3 . . ?
C14 C13 H4A 108.3 . . ?
N3 C13 H4B 108.3 . . ?
C14 C13 H4B 108.3 . . ?
H4A C13 H4B 107.4 . . ?
N1 C5 C4 119.7(6) . . ?
N1 C5 C6 116.1(5) . . ?
C4 C5 C6 123.9(6) . . ?
C10 C9 C8 120.4(8) . . ?
C10 C9 H6 119.8 . . ?
C8 C9 H6 119.8 . . ?
C17 C16 C15 120.1(6) . . ?
C17 C16 H7 120.0 . . ?
C15 C16 H7 120.0 . . ?
N3 C6 C5 111.3(5) . . ?
N3 C6 H8A 109.4 . . ?
C5 C6 H8A 109.4 . . ?
N3 C6 H8B 109.4 . . ?
C5 C6 H8B 109.4 . . ?
H8A C6 H8B 108.0 . . ?
N2 C8 C9 121.8(6) . . ?
N2 C8 C7 115.6(6) . . ?
C9 C8 C7 122.6(6) . . ?
C27 C26 C25 106.4(6) . . ?
C27 C26 C30 124.5(7) . . ?
C25 C26 C30 129.1(6) . . ?
N1 C1 C2 122.0(7) . . ?
N1 C1 H11 119.0 . . ?
C2 C1 H11 119.0 . . ?
C23 C22 C21 104.2(6) . . ?
C23 C22 C31 127.3(7) . . ?
C21 C22 C31 128.4(6) . . ?
C20 C21 N4 119.8(6) . . ?
C20 C21 C22 132.3(6) . . ?
N4 C21 C22 107.9(5) . . ?
N5 C28 C27 108.6(6) . . ?
N5 C28 C29 124.3(7) . . ?
C27 C28 C29 127.0(8) . . ?
N3 C7 C8 112.4(5) . . ?
N3 C7 H15A 109.1 . . ?
C8 C7 H15A 109.1 . . ?
N3 C7 H15B 109.1 . . ?
C8 C7 H15B 109.1 . . ?
H15A C7 H15B 107.9 . . ?
N4 C24 C23 108.4(6) . . ?
N4 C24 C32 125.0(7) . . ?
C23 C24 C32 126.6(7) . . ?
C14 C15 C16 123.0(6) . . ?
C14 C15 H17 118.5 . . ?
C16 C15 H17 118.5 . . ?
C24 C23 C22 110.1(6) . . ?
C24 C23 I1 125.2(5) . . ?
C22 C23 I1 124.7(6) . . ?
C20 C25 N5 120.7(5) . . ?
C20 C25 C26 132.1(6) . . ?
N5 C25 C26 107.2(6) . . ?
C18 C19 C14 121.1(5) . . ?
C18 C19 H20 119.4 . . ?
C14 C19 H20 119.4 . . ?
C28 C27 C26 108.8(7) . . ?
C28 C27 I2 125.1(5) . . ?
C26 C27 I2 126.1(6) . . ?
C3 C4 C5 121.2(7) . . ?
C3 C4 H22 119.4 . . ?
C5 C4 H22 119.4 . . ?
C19 C18 C17 119.9(6) . . ?
C19 C18 H23 120.1 . . ?
C17 C18 H23 120.1 . . ?
C24 C32 H24A 109.5 . . ?
C24 C32 H24B 109.5 . . ?
H24A C32 H24B 109.5 . . ?
C24 C32 H24C 109.5 . . ?
H24A C32 H24C 109.5 . . ?
H24B C32 H24C 109.5 . . ?
C1 C2 C3 118.2(7) . . ?
C1 C2 H25 120.9 . . ?
C3 C2 H25 120.9 . . ?
C11 C12 N2 123.4(8) . . ?
C11 C12 H26 118.3 . . ?
N2 C12 H26 118.3 . . ?
C4 C3 C2 119.4(7) . . ?
C4 C3 H27 120.3 . . ?
C2 C3 H27 120.3 . . ?
C26 C30 H28A 109.5 . . ?
C26 C30 H28B 109.5 . . ?
H28A C30 H28B 109.5 . . ?
C26 C30 H28C 109.5 . . ?
H28A C30 H28C 109.5 . . ?
H28B C30 H28C 109.5 . . ?
C9 C10 C11 117.4(9) . . ?
C9 C10 H29 121.3 . . ?
C11 C10 H29 121.3 . . ?
C22 C31 H30A 109.5 . . ?
C22 C31 H30B 109.5 . . ?
H30A C31 H30B 109.5 . . ?
C22 C31 H30C 109.5 . . ?
H30A C31 H30C 109.5 . . ?
H30B C31 H30C 109.5 . . ?
C12 C11 C10 119.0(8) . . ?
C12 C11 H31 120.5 . . ?
C10 C11 H31 120.5 . . ?
C28 C29 H32A 109.5 . . ?
C28 C29 H32B 109.5 . . ?
H32A C29 H32B 109.5 . . ?
C28 C29 H32C 109.5 . . ?
H32A C29 H32C 109.5 . . ?
H32B C29 H32C 109.5 . . ?
F1 B1 F2 110.3(6) . . ?
F1 B1 N4 110.6(6) . . ?
F2 B1 N4 109.8(6) . . ?
F1 B1 N5 110.2(6) . . ?
F2 B1 N5 109.3(6) . . ?
N4 B1 N5 106.7(5) . . ?

_refine_diff_density_max         1.039
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.099

_shelxl_version_number           2013-4


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 592 200 ' '
_platon_squeeze_details          
;
;

#===END
