# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_MACRO
_database_code_depnum_ccdc_archive 'CCDC 2286971'
loop_
_audit_author_name
_audit_author_address
'Gang Min Lee'
;Sungkyunkwan University
South Korea
;
_audit_update_record             
;
2023-08-05 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H57 Br3 N6 O3'
_chemical_formula_sum            'C42 H57 Br3 N6 O3'
_chemical_formula_weight         933.66

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :R'
_space_group_name_Hall           'P 3*'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.5046(6)
_cell_length_b                   15.5046(6)
_cell_length_c                   15.5046(6)
_cell_angle_alpha                118.84
_cell_angle_beta                 118.84
_cell_angle_gamma                118.84
_cell_volume                     1037.59(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3297
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      25.28

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    2.962
_shelx_estimated_absorpt_T_min   0.566
_shelx_estimated_absorpt_T_max   0.708
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6033
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'PHOTON III M14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9171
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.643
_diffrn_reflns_theta_max         28.255
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             3375
_reflns_number_gt                2738
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.980

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0031P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1112 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(7)
_chemical_absolute_configuration UNK
_refine_ls_number_reflns         3375
_refine_ls_number_parameters     239
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0708
_refine_ls_wR_factor_gt          0.0658
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.011
_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
O1 O 0.5593(6) 0.4552(6) 0.3909(6) 0.0347(7) Uani 1 1 d . . . . .
N1 N 0.7811(6) 0.7937(7) 0.5552(6) 0.0273(8) Uani 1 1 d . . . . .
N2 N 0.2392(6) 0.3754(6) 0.1101(6) 0.0294(8) Uani 1 1 d . . . . .
Br1 Br 0.88603(15) 0.45007(15) 0.28838(15) 0.05390(15) Uani 1 1 d . . . . .
C1 C 0.6353(7) 0.4559(7) 0.3692(7) 0.0261(8) Uani 1 1 d . . . . .
C2 C 0.5113(8) 0.2485(8) 0.2137(7) 0.0272(9) Uani 1 1 d . . . . .
C3 C 0.5876(9) 0.2486(9) 0.1903(9) 0.0322(9) Uani 1 1 d . . . . .
C4 C 0.7823(8) 0.4507(8) 0.3206(8) 0.0324(9) Uani 1 1 d . . . . .
C5 C 0.9022(8) 0.6539(8) 0.4719(8) 0.0283(9) Uani 1 1 d . . . . .
C6 C 0.8331(7) 0.6622(7) 0.5020(7) 0.0257(8) Uani 1 1 d . . . . .
C7 C 0.9710(9) 0.8889(8) 0.6775(9) 0.0313(10) Uani 1 1 d . . . . .
C8 C 0.6066(7) 0.6589(7) 0.3326(7) 0.0256(8) Uani 1 1 d . . . . .
C9 C 0.7591(10) 0.8131(10) 0.3957(10) 0.0394(11) Uani 1 1 d . . . . .
C10 C 0.5925(14) 0.7065(14) 0.1948(14) 0.0565(14) Uani 1 1 d . . . . .
C11 C 0.4963(15) 0.7160(15) 0.1845(15) 0.0618(15) Uani 1 1 d . . . . .
C12 C 0.3100(11) 0.5280(11) 0.0811(11) 0.0417(11) Uani 1 1 d . . . . .
C13 C 0.4442(8) 0.5989(8) 0.2541(8) 0.0275(9) Uani 1 1 d . . . . .
C14 C 0.0699(9) 0.2961(9) 0.0283(9) 0.0341(11) Uani 1 1 d . . . . .
H1 H 0.625(9) 0.573(9) 0.458(9) 0.041(15) Uiso 1 1 d . . . . .
H2 H 0.507(7) 0.106(7) 0.086(7) 0.021(10) Uiso 1 1 d . . . . .
H3 H 1.038(7) 0.794(7) 0.563(7) 0.009(9) Uiso 1 1 d . . . . .
H4 H 1.095(10) 1.008(10) 0.838(10) 0.048(15) Uiso 1 1 d . . . . .
H5 H 1.090(8) 1.007(8) 0.745(8) 0.016(10) Uiso 1 1 d . . . . .
H6 H 0.858(9) 0.914(9) 0.664(9) 0.032(13) Uiso 1 1 d . . . . .
H7 H 0.478(7) 0.489(7) 0.181(7) 0.008(8) Uiso 1 1 d . . . . .
H8 H 0.830(9) 0.813(9) 0.414(9) 0.035(13) Uiso 1 1 d . . . . .
H9 H 0.911(8) 0.991(9) 0.568(8) 0.031(12) Uiso 1 1 d . . . . .
H10 H 0.456(11) 0.525(11) 0.022(11) 0.059(17) Uiso 1 1 d . . . . .
H11 H 0.694(11) 0.814(11) 0.248(11) 0.057(17) Uiso 1 1 d . . . . .
H12 H 0.657(16) 0.912(17) 0.379(17) 0.12(3) Uiso 1 1 d . . . . .
H13 H 0.391(13) 0.649(13) 0.058(13) 0.08(2) Uiso 1 1 d . . . . .
H14 H 0.253(9) 0.539(9) 0.081(9) 0.037(13) Uiso 1 1 d . . . . .
H15 H 0.161(10) 0.359(10) -0.085(10) 0.030(12) Uiso 1 1 d . . . . .
H16 H 0.572(7) 0.761(8) 0.417(8) 0.023(10) Uiso 1 1 d . . . . .
H17 H 0.315(9) 0.414(9) 0.214(9) 0.040(14) Uiso 1 1 d . . . . .
H18 H -0.054(11) 0.143(12) -0.068(11) 0.068(18) Uiso 1 1 d . . . . .
H19 H -0.038(8) 0.226(8) -0.101(8) 0.024(11) Uiso 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
O1 C1 1.369(5) . ?
N1 C7 1.471(6) . ?
N1 C8 1.475(5) . ?
N2 C13 1.470(5) . ?
N2 C14 1.477(5) . ?
Br1 C4 1.904(4) . ?
C1 C2 1.391(6) . ?
C1 C6 1.403(6) . ?
C2 C3 1.393(6) . ?
C2 C14 1.500(6) 3 ?
C3 C4 1.377(6) . ?
C4 C5 1.378(6) . ?
C5 C6 1.392(6) . ?
C6 C7 1.497(6) . ?
C8 C9 1.525(6) . ?
C8 C13 1.541(6) . ?
C9 C10 1.503(8) . ?
C10 C11 1.511(9) . ?
C11 C12 1.520(8) . ?
C12 C13 1.517(7) . ?

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
C7 N1 C8 116.2(4) . . ?
C13 N2 C14 115.9(4) . . ?
O1 C1 C2 118.2(4) . . ?
O1 C1 C6 120.0(4) . . ?
C2 C1 C6 121.9(4) . . ?
C1 C2 C3 118.0(4) . . ?
C1 C2 C14 120.2(4) . 3 ?
C3 C2 C14 121.8(4) . 3 ?
C4 C3 C2 120.5(4) . . ?
C3 C4 C5 121.2(4) . . ?
C3 C4 Br1 120.3(3) . . ?
C5 C4 Br1 118.4(3) . . ?
C4 C5 C6 120.0(4) . . ?
C5 C6 C1 118.3(4) . . ?
C5 C6 C7 121.2(4) . . ?
C1 C6 C7 120.5(4) . . ?
N1 C7 C6 112.6(3) . . ?
N1 C8 C9 113.9(3) . . ?
N1 C8 C13 106.6(3) . . ?
C9 C8 C13 114.8(4) . . ?
C10 C9 C8 113.2(4) . . ?
C9 C10 C11 109.4(5) . . ?
C10 C11 C12 109.2(5) . . ?
C13 C12 C11 113.3(5) . . ?
N2 C13 C12 110.3(4) . . ?
N2 C13 C8 107.9(3) . . ?
C12 C13 C8 113.4(4) . . ?
N2 C14 C2 117.3(3) . 2 ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_ZN
_database_code_depnum_ccdc_archive 'CCDC 2286972'
loop_
_audit_author_name
_audit_author_address
'Gang Min Lee'
;Sungkyunkwan University
South Korea
;
_audit_update_record             
;
2023-08-05 deposited with the CCDC.	2023-10-20 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         'C47 H55 Br3 Cl11 N6 O15 Zn3'
_chemical_formula_sum            'C47 H55 Br3 Cl11 N6 O15 Zn3'
_chemical_formula_weight         1769.76

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'
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   9.6661(18)
_cell_length_b                   11.6761(16)
_cell_length_c                   16.801(2)
_cell_angle_alpha                96.968(5)
_cell_angle_beta                 102.877(6)
_cell_angle_gamma                105.805(6)
_cell_volume                     1744.8(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9291
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.32

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_F_000             881
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    3.222
_shelx_estimated_absorpt_T_min   0.403
_shelx_estimated_absorpt_T_max   0.689
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5288
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'PHOTON III M14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52887
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.848
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             17115
_reflns_number_gt                14163
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.973
_reflns_Friedel_fraction_max     0.968
_reflns_Friedel_fraction_full    0.992

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1421P)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_abs_structure_details 
;
 Flack x determined using 5743 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(4)
_chemical_absolute_configuration UNK
_refine_ls_number_reflns         17115
_refine_ls_number_parameters     756
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1987
_refine_ls_wR_factor_gt          0.1846
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.046
_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
Zn1 Zn 0.37752(12) 0.50807(9) 0.52532(7) 0.0332(3) Uani 1 1 d . . . . .
Zn2 Zn 0.49803(10) 0.62450(8) 0.73727(6) 0.0256(2) Uani 1 1 d . . . . .
Zn3 Zn 0.34805(11) 0.32553(8) 0.65458(6) 0.0279(2) Uani 1 1 d . . . . .
Cl1 Cl 0.1168(3) 0.2746(3) 0.81347(19) 0.0495(7) Uani 1 1 d . . . . .
Cl2 Cl 0.8757(3) 0.6935(3) 0.46077(19) 0.0500(7) Uani 1 1 d . . . . .
Cl6 Cl 0.8941(11) 0.3123(7) 0.3823(7) 0.146(3) Uani 1 1 d . . . . .
Cl7 Cl 1.0028(7) 0.1902(7) 0.2600(6) 0.133(3) Uani 1 1 d . . . . .
Cl8 Cl 0.7097(15) 0.196(3) 0.2266(9) 0.318(15) Uani 1 1 d . . . . .
O1 O 0.3657(9) 0.3453(6) 0.5404(4) 0.0349(15) Uani 1 1 d . . . . .
O2 O 0.4903(8) 0.6408(6) 0.6173(4) 0.0319(14) Uani 1 1 d . . . . .
O3 O 0.5014(7) 0.4582(5) 0.7420(4) 0.0263(12) Uani 1 1 d . . . . .
O4 O 0.2794(8) 0.6122(7) 0.7200(5) 0.0366(15) Uani 1 1 d . . . . .
O5 O 0.2225(9) 0.4477(7) 0.6234(5) 0.0404(16) Uani 1 1 d . . . . .
O6 O -0.0072(12) 0.2103(15) 0.7424(11) 0.107(6) Uani 1 1 d . . . . .
O7 O 0.101(2) 0.361(2) 0.8695(19) 0.201(15) Uani 1 1 d . . . . .
O8 O 0.159(3) 0.188(2) 0.8635(11) 0.159(10) Uani 1 1 d . . . . .
O9 O 0.2414(11) 0.3193(10) 0.7841(7) 0.069(3) Uani 1 1 d . . . . .
O10 O 0.864(5) 0.683(3) 0.5431(13) 0.220(18) Uani 1 1 d . . . . .
O11 O 0.7356(17) 0.680(2) 0.4079(14) 0.163(11) Uani 1 1 d . . . . .
O12 O 0.9731(16) 0.7947(16) 0.4569(17) 0.151(10) Uani 1 1 d . . . . .
O13 O 0.920(2) 0.600(2) 0.4324(17) 0.173(12) Uani 1 1 d . . . . .
O14 O 0.9058(12) 0.8401(10) 0.2172(7) 0.063(2) Uiso 1 1 d . . . . .
O15 O 0.6443(17) 0.6384(14) 0.1585(9) 0.089(4) Uiso 1 1 d . . . . .
N1 N 0.4724(9) 0.4895(7) 0.4267(5) 0.0306(16) Uani 1 1 d . . . . .
H1 H 0.553708 0.565659 0.432749 0.037 Uiso 1 1 calc R U . . .
N2 N 0.2546(9) 0.5942(7) 0.4528(5) 0.0295(15) Uani 1 1 d . . . . .
H2 H 0.147662 0.547661 0.441221 0.035 Uiso 1 1 calc R U . . .
N3 N 0.7251(8) 0.7438(6) 0.7715(4) 0.0252(14) Uani 1 1 d . . . . .
H3 H 0.789385 0.699198 0.799051 0.030 Uiso 1 1 calc R U . . .
N4 N 0.5231(9) 0.6840(6) 0.8634(5) 0.0266(14) Uani 1 1 d . . . . .
H4 H 0.442846 0.720375 0.867224 0.032 Uiso 1 1 calc R U . . .
N5 N 0.4938(8) 0.2132(6) 0.6733(5) 0.0255(14) Uani 1 1 d . . . . .
H5 H 0.495164 0.173960 0.617960 0.031 Uiso 1 1 calc R U . . .
N6 N 0.1888(8) 0.1574(7) 0.6164(5) 0.0259(14) Uani 1 1 d . . . . .
H6 H 0.107449 0.159550 0.642860 0.031 Uiso 1 1 calc R U . . .
Br1 Br 0.29021(19) -0.07624(11) 0.27478(9) 0.0639(4) Uani 1 1 d . . . . .
Br2 Br 0.71517(12) 1.12871(9) 0.52872(8) 0.0450(3) Uani 1 1 d . . . . .
Br3 Br 0.88537(18) 0.36569(13) 1.04747(9) 0.0673(4) Uani 1 1 d . . . . .
C1 C 0.1230(11) 0.1308(9) 0.5239(6) 0.0326(19) Uani 1 1 d . . . . .
H1A H 0.053020 0.048221 0.507942 0.039 Uiso 1 1 calc R U . . .
H1B H 0.065143 0.186308 0.510449 0.039 Uiso 1 1 calc R U . . .
C2 C 0.2312(11) 0.1411(8) 0.4716(6) 0.0298(18) Uani 1 1 d . . . . .
C3 C 0.2158(12) 0.0430(9) 0.4114(6) 0.036(2) Uani 1 1 d . . . . .
H3A H 0.146739 -0.033065 0.407808 0.044 Uiso 1 1 calc R U . . .
C4 C 0.3061(13) 0.0594(10) 0.3551(6) 0.037(2) Uani 1 1 d . . . . .
C5 C 0.3996(14) 0.1661(10) 0.3551(7) 0.042(2) Uani 1 1 d . . . . .
H5A H 0.449873 0.175285 0.313305 0.051 Uiso 1 1 calc R U . . .
C6 C 0.4231(11) 0.2669(8) 0.4193(6) 0.0313(18) Uani 1 1 d . . . . .
C7 C 0.3409(10) 0.2501(8) 0.4774(5) 0.0273(16) Uani 1 1 d . . . . .
C8 C 0.5372(11) 0.3877(10) 0.4238(7) 0.037(2) Uani 1 1 d . . . . .
H8A H 0.620360 0.403931 0.473546 0.045 Uiso 1 1 calc R U . . .
H8B H 0.576831 0.382938 0.375050 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3491(11) 0.4829(8) 0.3539(6) 0.0301(18) Uani 1 1 d . . . . .
H9 H 0.266064 0.408125 0.348333 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3918(15) 0.4815(11) 0.2721(6) 0.044(2) Uani 1 1 d . . . . .
H10A H 0.477839 0.552838 0.278040 0.053 Uiso 1 1 calc R U . . .
H10B H 0.421684 0.409104 0.259467 0.053 Uiso 1 1 calc R U . . .
C11 C 0.2661(16) 0.4818(12) 0.2010(6) 0.049(3) Uani 1 1 d . . . . .
H11A H 0.183685 0.406352 0.190852 0.059 Uiso 1 1 calc R U . . .
H11B H 0.300390 0.485762 0.150452 0.059 Uiso 1 1 calc R U . . .
C12 C 0.2106(15) 0.5912(11) 0.2207(6) 0.045(3) Uani 1 1 d . . . . .
H12A H 0.289727 0.666458 0.224567 0.054 Uiso 1 1 calc R U . . .
H12B H 0.124530 0.586833 0.175361 0.054 Uiso 1 1 calc R U . . .
C13 C 0.1661(12) 0.5934(10) 0.3018(6) 0.039(2) Uani 1 1 d . . . . .
H13A H 0.079958 0.522376 0.296158 0.047 Uiso 1 1 calc R U . . .
H13B H 0.137147 0.666318 0.314415 0.047 Uiso 1 1 calc R U . . .
C14 C 0.2949(11) 0.5929(8) 0.3725(5) 0.0297(18) Uani 1 1 d . . . . .
H14 H 0.378831 0.667281 0.378541 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2798(10) 0.7186(8) 0.5018(6) 0.0298(17) Uani 1 1 d . . . . .
H15A H 0.230146 0.710074 0.546624 0.036 Uiso 1 1 calc R U . . .
H15B H 0.233575 0.764834 0.465111 0.036 Uiso 1 1 calc R U . . .
C16 C 0.4442(9) 0.7893(8) 0.5394(5) 0.0255(16) Uani 1 1 d . . . . .
C17 C 0.4976(10) 0.9027(8) 0.5170(6) 0.0298(17) Uani 1 1 d . . . . .
H17 H 0.437155 0.928047 0.475206 0.036 Uiso 1 1 calc R U . . .
C18 C 0.6414(11) 0.9757(8) 0.5584(6) 0.0311(18) Uani 1 1 d . . . . .
C19 C 0.7326(11) 0.9404(9) 0.6226(6) 0.0317(18) Uani 1 1 d . . . . .
H19 H 0.827880 0.992959 0.651893 0.038 Uiso 1 1 calc R U . . .
C20 C 0.6806(10) 0.8288(8) 0.6415(6) 0.0291(17) Uani 1 1 d . . . . .
C21 C 0.5378(10) 0.7520(7) 0.5999(5) 0.0270(17) Uani 1 1 d . . . . .
C22 C 0.7810(10) 0.7816(9) 0.7013(6) 0.0312(18) Uani 1 1 d . . . . .
H22A H 0.797997 0.712126 0.670614 0.037 Uiso 1 1 calc R U . . .
H22B H 0.877733 0.844900 0.723601 0.037 Uiso 1 1 calc R U . . .
C23 C 0.7231(10) 0.8421(8) 0.8374(6) 0.0272(17) Uani 1 1 d . . . . .
H23 H 0.649504 0.881004 0.812247 0.033 Uiso 1 1 calc R U . . .
C24 C 0.8754(12) 0.9416(9) 0.8747(7) 0.041(2) Uani 1 1 d . . . . .
H24A H 0.951000 0.905277 0.899087 0.049 Uiso 1 1 calc R U . . .
H24B H 0.907236 0.981514 0.830804 0.049 Uiso 1 1 calc R U . . .
C25 C 0.8598(16) 1.0345(10) 0.9414(8) 0.052(3) Uani 1 1 d . . . . .
H25A H 0.788258 1.073789 0.915991 0.063 Uiso 1 1 calc R U . . .
H25B H 0.956348 1.097130 0.966079 0.063 Uiso 1 1 calc R U . . .
C26 C 0.8050(16) 0.9723(11) 1.0113(8) 0.053(3) Uani 1 1 d . . . . .
H26A H 0.880594 0.939013 1.040032 0.064 Uiso 1 1 calc R U . . .
H26B H 0.791381 1.032652 1.052149 0.064 Uiso 1 1 calc R U . . .
C27 C 0.6596(15) 0.8717(10) 0.9740(7) 0.046(3) Uani 1 1 d . . . . .
H27A H 0.581019 0.907003 0.952708 0.056 Uiso 1 1 calc R U . . .
H27B H 0.632071 0.828917 1.017628 0.056 Uiso 1 1 calc R U . . .
C28 C 0.6694(10) 0.7815(8) 0.9038(6) 0.0300(18) Uani 1 1 d . . . . .
H28 H 0.742619 0.741576 0.927862 0.036 Uiso 1 1 calc R U . . .
C29 C 0.4963(11) 0.5751(9) 0.9036(6) 0.0309(18) Uani 1 1 d . . . . .
H29A H 0.391856 0.524928 0.880520 0.037 Uiso 1 1 calc R U . . .
H29B H 0.511973 0.602353 0.963305 0.037 Uiso 1 1 calc R U . . .
C30 C 0.5954(11) 0.4979(8) 0.8918(6) 0.0299(18) Uani 1 1 d . . . . .
C31 C 0.6834(11) 0.4747(9) 0.9598(6) 0.036(2) Uani 1 1 d . . . . .
H31 H 0.688731 0.513356 1.013371 0.043 Uiso 1 1 calc R U . . .
C32 C 0.7644(12) 0.3952(9) 0.9511(6) 0.038(2) Uani 1 1 d . . . . .
C33 C 0.7500(10) 0.3297(8) 0.8742(7) 0.035(2) Uani 1 1 d . . . . .
H33 H 0.800350 0.271840 0.869399 0.042 Uiso 1 1 calc R U . . .
C34 C 0.6594(9) 0.3501(8) 0.8034(6) 0.0293(18) Uani 1 1 d . . . . .
C35 C 0.5851(10) 0.4360(7) 0.8108(5) 0.0254(16) Uani 1 1 d . . . . .
C36 C 0.6496(11) 0.2808(9) 0.7208(7) 0.0340(19) Uani 1 1 d . . . . .
H36A H 0.694919 0.337310 0.688296 0.041 Uiso 1 1 calc R U . . .
H36B H 0.706709 0.223543 0.728862 0.041 Uiso 1 1 calc R U . . .
C37 C 0.4013(10) 0.1199(8) 0.7092(6) 0.0270(16) Uani 1 1 d . . . . .
C38 C 0.4729(11) 0.0238(9) 0.7365(7) 0.034(2) Uani 1 1 d . . . . .
H38A H 0.568358 0.062710 0.778582 0.041 Uiso 1 1 calc R U . . .
H38B H 0.491420 -0.020748 0.688739 0.041 Uiso 1 1 calc R U . . .
C39 C 0.3623(13) -0.0650(10) 0.7736(7) 0.040(2) Uani 1 1 d . . . . .
H39A H 0.405003 -0.127849 0.791309 0.048 Uiso 1 1 calc R U . . .
H39B H 0.347201 -0.020223 0.822445 0.048 Uiso 1 1 calc R U . . .
C40 C 0.2121(13) -0.1246(9) 0.7084(8) 0.042(2) Uani 1 1 d . . . . .
H40A H 0.226178 -0.174282 0.661330 0.050 Uiso 1 1 calc R U . . .
H40B H 0.143025 -0.177888 0.732872 0.050 Uiso 1 1 calc R U . . .
C41 C 0.1455(10) -0.0286(9) 0.6776(6) 0.0302(18) Uani 1 1 d . . . . .
H41A H 0.053670 -0.068294 0.632994 0.036 Uiso 1 1 calc R U . . .
H41B H 0.119468 0.013865 0.723317 0.036 Uiso 1 1 calc R U . . .
C42 C 0.2518(10) 0.0620(8) 0.6458(6) 0.0278(17) Uani 1 1 d . . . . .
C43 C 0.1870(10) 0.5209(9) 0.6687(6) 0.0329(19) Uani 1 1 d . . . . .
C44 C 0.0192(13) 0.5018(14) 0.6602(10) 0.058(3) Uani 1 1 d . . . . .
C45 C 0.1081(18) 0.6455(15) -0.0276(10) 0.065(4) Uani 1 1 d D . . . .
H45 H 0.057002 0.557087 -0.038448 0.079 Uiso 1 1 calc R U . . .
Cl3 Cl 0.0213(5) 0.7199(4) 0.0315(3) 0.0740(10) Uani 1 1 d D . . . .
Cl4 Cl 0.2936(7) 0.6762(9) 0.0300(4) 0.132(3) Uani 1 1 d D . . . .
Cl5 Cl 0.1091(12) 0.6928(8) -0.1223(3) 0.136(3) Uani 1 1 d D . . . .
C46 C 0.850(2) 0.190(2) 0.2998(16) 0.095(6) Uani 1 1 d . . . . .
H46 H 0.818373 0.114202 0.320402 0.114 Uiso 1 1 calc R U . . .
C47 C 0.318(3) 0.171(2) 1.0367(16) 0.143(13) Uani 1 1 d D . . . .
H47 H 0.250737 0.183918 0.987468 0.172 Uiso 1 1 calc R U . . .
Cl9 Cl 0.388(4) 0.056(3) 1.0119(12) 0.61(4) Uani 1 1 d D . . . .
Cl10 Cl 0.2366(16) 0.1529(13) 1.1180(6) 0.184(5) Uani 1 1 d D . . . .
Cl11 Cl 0.4695(14) 0.3014(15) 1.0848(11) 0.232(7) Uani 1 1 d 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
Zn1 O1 1.923(7) . ?
Zn1 O2 1.930(6) . ?
Zn1 N2 2.052(8) . ?
Zn1 N1 2.082(8) . ?
Zn2 O3 1.962(6) . ?
Zn2 O4 2.030(7) . ?
Zn2 O2 2.034(6) . ?
Zn2 N4 2.087(8) . ?
Zn2 N3 2.160(7) . ?
Zn3 O3 1.995(6) . ?
Zn3 O1 1.999(7) . ?
Zn3 N6 2.059(8) . ?
Zn3 O5 2.151(7) . ?
Zn3 N5 2.171(7) . ?
Cl1 O7 1.360(15) . ?
Cl1 O9 1.397(10) . ?
Cl1 O6 1.443(13) . ?
Cl1 O8 1.47(2) . ?
Cl2 O12 1.314(17) . ?
Cl2 O13 1.345(19) . ?
Cl2 O11 1.400(15) . ?
Cl2 O10 1.43(2) . ?
Cl6 C46 1.75(3) . ?
Cl7 C46 1.76(2) . ?
Cl8 C46 1.63(3) . ?
O1 C7 1.367(11) . ?
O2 C21 1.345(10) . ?
O3 C35 1.352(10) . ?
O4 C43 1.262(12) . ?
O5 C43 1.243(13) . ?
N1 C9 1.482(12) . ?
N1 C8 1.488(13) . ?
N2 C14 1.486(12) . ?
N2 C15 1.507(12) . ?
N3 C22 1.468(11) . ?
N3 C23 1.501(12) . ?
N4 C29 1.499(12) . ?
N4 C28 1.505(11) . ?
N5 C36 1.480(13) . ?
N5 C37 1.489(11) . ?
N6 C42 1.492(10) . ?
N6 C1 1.500(12) . ?
Br1 C4 1.899(10) . ?
Br2 C18 1.905(9) . ?
Br3 C32 1.902(9) . ?
C1 C2 1.500(14) . ?
C2 C3 1.384(14) . ?
C2 C7 1.394(13) . ?
C3 C4 1.419(15) . ?
C4 C5 1.325(17) . ?
C5 C6 1.427(14) . ?
C6 C7 1.389(14) . ?
C6 C8 1.516(14) . ?
C9 C10 1.520(14) . ?
C9 C14 1.537(13) . ?
C10 C11 1.503(16) . ?
C11 C12 1.543(16) . ?
C12 C13 1.516(16) . ?
C13 C14 1.519(13) . ?
C15 C16 1.523(12) . ?
C16 C21 1.398(13) . ?
C16 C17 1.413(13) . ?
C17 C18 1.386(14) . ?
C18 C19 1.411(13) . ?
C19 C20 1.367(13) . ?
C20 C21 1.394(13) . ?
C20 C22 1.499(12) . ?
C23 C28 1.505(13) . ?
C23 C24 1.546(13) . ?
C24 C25 1.525(17) . ?
C25 C26 1.568(19) . ?
C26 C27 1.508(17) . ?
C27 C28 1.521(14) . ?
C29 C30 1.510(14) . ?
C30 C31 1.368(13) . ?
C30 C35 1.430(13) . ?
C31 C32 1.382(16) . ?
C32 C33 1.376(15) . ?
C33 C34 1.399(13) . ?
C34 C35 1.392(13) . ?
C34 C36 1.490(14) . ?
C37 C42 1.512(13) . ?
C37 C38 1.535(12) . ?
C38 C39 1.568(15) . ?
C39 C40 1.532(16) . ?
C40 C41 1.524(13) . ?
C41 C42 1.500(12) . ?
C43 C44 1.547(15) . ?
C45 Cl3 1.733(16) . ?
C45 Cl5 1.747(16) . ?
C45 Cl4 1.753(16) . ?
C47 Cl9 1.70(2) . ?
C47 Cl10 1.73(3) . ?
C47 Cl11 1.75(2) . ?

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
O1 Zn1 O2 118.6(3) . . ?
O1 Zn1 N2 138.2(3) . . ?
O2 Zn1 N2 99.7(3) . . ?
O1 Zn1 N1 91.6(3) . . ?
O2 Zn1 N1 116.3(3) . . ?
N2 Zn1 N1 85.0(3) . . ?
O3 Zn2 O4 103.9(3) . . ?
O3 Zn2 O2 105.0(3) . . ?
O4 Zn2 O2 92.2(3) . . ?
O3 Zn2 N4 98.1(3) . . ?
O4 Zn2 N4 86.5(3) . . ?
O2 Zn2 N4 156.4(3) . . ?
O3 Zn2 N3 108.8(3) . . ?
O4 Zn2 N3 146.2(3) . . ?
O2 Zn2 N3 87.6(3) . . ?
N4 Zn2 N3 80.6(3) . . ?
O3 Zn3 O1 111.7(3) . . ?
O3 Zn3 N6 152.2(3) . . ?
O1 Zn3 N6 95.2(3) . . ?
O3 Zn3 O5 90.1(3) . . ?
O1 Zn3 O5 76.8(3) . . ?
N6 Zn3 O5 103.2(3) . . ?
O3 Zn3 N5 89.2(3) . . ?
O1 Zn3 N5 95.5(3) . . ?
N6 Zn3 N5 81.1(3) . . ?
O5 Zn3 N5 171.4(3) . . ?
O7 Cl1 O9 111.7(11) . . ?
O7 Cl1 O6 119.2(13) . . ?
O9 Cl1 O6 107.6(9) . . ?
O7 Cl1 O8 104(2) . . ?
O9 Cl1 O8 103.3(12) . . ?
O6 Cl1 O8 109.7(11) . . ?
O12 Cl2 O13 108.0(14) . . ?
O12 Cl2 O11 110.2(11) . . ?
O13 Cl2 O11 107.0(17) . . ?
O12 Cl2 O10 114(2) . . ?
O13 Cl2 O10 106.9(17) . . ?
O11 Cl2 O10 110(2) . . ?
C7 O1 Zn1 124.5(5) . . ?
C7 O1 Zn3 123.5(5) . . ?
Zn1 O1 Zn3 110.7(3) . . ?
C21 O2 Zn1 117.6(5) . . ?
C21 O2 Zn2 119.1(5) . . ?
Zn1 O2 Zn2 121.8(3) . . ?
C35 O3 Zn2 119.4(5) . . ?
C35 O3 Zn3 122.3(5) . . ?
Zn2 O3 Zn3 117.0(3) . . ?
C43 O4 Zn2 116.1(6) . . ?
C43 O5 Zn3 130.6(7) . . ?
C9 N1 C8 116.6(8) . . ?
C9 N1 Zn1 102.3(6) . . ?
C8 N1 Zn1 113.7(6) . . ?
C14 N2 C15 115.1(7) . . ?
C14 N2 Zn1 108.4(6) . . ?
C15 N2 Zn1 108.3(5) . . ?
C22 N3 C23 117.2(7) . . ?
C22 N3 Zn2 114.8(5) . . ?
C23 N3 Zn2 102.6(5) . . ?
C29 N4 C28 114.9(7) . . ?
C29 N4 Zn2 108.1(5) . . ?
C28 N4 Zn2 111.9(6) . . ?
C36 N5 C37 119.4(7) . . ?
C36 N5 Zn3 114.1(5) . . ?
C37 N5 Zn3 98.3(5) . . ?
C42 N6 C1 112.6(7) . . ?
C42 N6 Zn3 110.6(5) . . ?
C1 N6 Zn3 110.8(5) . . ?
C2 C1 N6 116.4(8) . . ?
C3 C2 C7 118.5(9) . . ?
C3 C2 C1 119.6(9) . . ?
C7 C2 C1 121.7(8) . . ?
C2 C3 C4 118.7(9) . . ?
C5 C4 C3 122.7(9) . . ?
C5 C4 Br1 118.3(8) . . ?
C3 C4 Br1 118.9(8) . . ?
C4 C5 C6 119.3(10) . . ?
C7 C6 C5 118.2(9) . . ?
C7 C6 C8 121.7(9) . . ?
C5 C6 C8 120.1(9) . . ?
O1 C7 C6 118.5(8) . . ?
O1 C7 C2 119.4(8) . . ?
C6 C7 C2 122.0(8) . . ?
N1 C8 C6 112.2(8) . . ?
N1 C9 C10 114.2(8) . . ?
N1 C9 C14 107.5(7) . . ?
C10 C9 C14 109.7(8) . . ?
C11 C10 C9 112.4(10) . . ?
C10 C11 C12 110.6(9) . . ?
C13 C12 C11 111.4(9) . . ?
C12 C13 C14 110.5(9) . . ?
N2 C14 C13 111.8(8) . . ?
N2 C14 C9 109.4(7) . . ?
C13 C14 C9 111.6(8) . . ?
N2 C15 C16 113.2(7) . . ?
C21 C16 C17 119.8(8) . . ?
C21 C16 C15 122.7(8) . . ?
C17 C16 C15 117.2(8) . . ?
C18 C17 C16 118.2(8) . . ?
C17 C18 C19 121.7(8) . . ?
C17 C18 Br2 118.7(7) . . ?
C19 C18 Br2 119.5(7) . . ?
C20 C19 C18 119.1(9) . . ?
C19 C20 C21 120.6(8) . . ?
C19 C20 C22 120.6(9) . . ?
C21 C20 C22 118.5(8) . . ?
O2 C21 C20 119.8(8) . . ?
O2 C21 C16 119.8(8) . . ?
C20 C21 C16 120.4(8) . . ?
N3 C22 C20 115.2(7) . . ?
N3 C23 C28 107.1(7) . . ?
N3 C23 C24 113.9(8) . . ?
C28 C23 C24 111.1(8) . . ?
C25 C24 C23 109.0(9) . . ?
C24 C25 C26 110.9(9) . . ?
C27 C26 C25 110.3(10) . . ?
C26 C27 C28 112.1(10) . . ?
C23 C28 N4 108.5(7) . . ?
C23 C28 C27 112.4(8) . . ?
N4 C28 C27 112.7(8) . . ?
N4 C29 C30 114.0(8) . . ?
C31 C30 C35 118.9(9) . . ?
C31 C30 C29 119.7(9) . . ?
C35 C30 C29 120.9(8) . . ?
C30 C31 C32 121.0(9) . . ?
C33 C32 C31 121.0(9) . . ?
C33 C32 Br3 119.2(8) . . ?
C31 C32 Br3 119.6(8) . . ?
C32 C33 C34 119.3(9) . . ?
C35 C34 C33 120.2(9) . . ?
C35 C34 C36 121.6(8) . . ?
C33 C34 C36 118.2(9) . . ?
O3 C35 C34 120.1(8) . . ?
O3 C35 C30 120.6(8) . . ?
C34 C35 C30 119.3(8) . . ?
N5 C36 C34 112.4(7) . . ?
N5 C37 C42 107.7(7) . . ?
N5 C37 C38 114.6(7) . . ?
C42 C37 C38 111.2(7) . . ?
C37 C38 C39 107.8(8) . . ?
C40 C39 C38 110.3(9) . . ?
C41 C40 C39 110.7(9) . . ?
C42 C41 C40 111.9(8) . . ?
N6 C42 C41 112.5(7) . . ?
N6 C42 C37 110.2(7) . . ?
C41 C42 C37 112.3(7) . . ?
O5 C43 O4 124.1(9) . . ?
O5 C43 C44 118.4(10) . . ?
O4 C43 C44 117.5(10) . . ?
Cl3 C45 Cl5 113.0(8) . . ?
Cl3 C45 Cl4 107.9(9) . . ?
Cl5 C45 Cl4 108.2(9) . . ?
Cl8 C46 Cl6 109.4(17) . . ?
Cl8 C46 Cl7 110.4(15) . . ?
Cl6 C46 Cl7 111.9(12) . . ?
Cl9 C47 Cl10 112.8(19) . . ?
Cl9 C47 Cl11 107.9(19) . . ?
Cl10 C47 Cl11 99.3(14) . . ?

_refine_diff_density_max         3.017
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.185



