# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1968062'
loop_
_audit_author_name
_audit_author_address
'Somali Mukherjee'
;University of Calcutta
India
;
_audit_update_record             
;
2020-03-26 deposited with the CCDC.	2021-01-04 downloaded from the CCDC.
;
_audit_creation_date             2020-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H41 Cl4.83 N6 O2 Zn2.91, C H4 O, H2 O'
_chemical_formula_sum            'C31 H47 Cl4.83 N6 O4 Zn2.91'
_chemical_formula_weight         929.57
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.567(4)
_cell_length_b                   14.026(6)
_cell_length_c                   14.576(7)
_cell_angle_alpha                63.574(9)
_cell_angle_beta                 80.575(9)
_cell_angle_gamma                85.045(9)
_cell_volume                     1908.3(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    600
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.008
_cell_measurement_theta_min      2.332
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0978 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.8614.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             953.1
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   0.658
_exptl_transmission_factor_min   0.508
_diffrn_reflns_av_R_equivalents  0.1229
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46932
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.332
_diffrn_ambient_temperature      296.35
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5280
_reflns_number_total             6706
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6706
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+1.5273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1127
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Sof(Cl6)=1-FVAR(1)
 Sof(Zn3)=Sof(Cl5)=Sof(Cl3)=Sof(Cl4)=FVAR(1)
3.a Free rotating group:
 O1AA(H1AA,H1AB)
3.b Ternary CH refined with riding coordinates:
 N3(H3), C30(H30), C15(H15), C7(H7), C22(H22)
3.c Secondary CH2 refined with riding coordinates:
 N6(H6A,H6B), C12(H12A,H12B), C13(H13A,H13B), C27(H27A,H27B), C14(H14A,H14B),
 C26(H26A,H26B), C28(H28A,H28B), C11(H11A,H11B), C29(H29A,H29B)
3.d Aromatic/amide H refined with riding coordinates:
 C19(H19), C25(H25), C17(H17), C10(H10), C5(H5), C3(H3A)
3.e Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C31(H31A,H31B,H31C)
3.f Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.77631(4) 0.60186(3) 0.13448(3) 0.02712(14) Uani 1 1 d . . . . .
Zn2 Zn 0.59365(4) 0.43132(3) 0.29788(3) 0.02618(14) Uani 1 1 d . . . . .
Zn3 Zn 0.63816(5) 0.96054(4) 0.21743(4) 0.03752(19) Uani 0.9149(16) 1 d . . P A
1
Cl2 Cl 0.41009(9) 0.49373(8) 0.23098(8) 0.0378(2) Uani 1 1 d . . . . .
Cl1 Cl 0.65593(10) 0.65463(8) 0.00653(8) 0.0416(3) Uani 1 1 d . . . . .
Cl5 Cl 0.68335(12) 0.92642(9) 0.37416(8) 0.0435(3) Uani 0.9149(16) 1 d . . P A
1
Cl3 Cl 0.76818(14) 1.09279(10) 0.09681(10) 0.0579(4) Uani 0.9149(16) 1 d . . P
A 1
Cl4 Cl 0.43520(15) 1.00831(15) 0.19916(17) 0.0894(6) Uani 0.9149(16) 1 d . . P
A 1
O1 O 0.6734(2) 0.57837(19) 0.27240(18) 0.0256(5) Uani 1 1 d . . . . .
O2 O 0.7475(2) 0.43373(19) 0.19538(19) 0.0290(6) Uani 1 1 d . . . . .
N5 N 0.5750(3) 0.2546(2) 0.3493(2) 0.0280(7) Uani 1 1 d . . . . .
N1 N 0.8519(3) 0.7515(2) 0.1187(2) 0.0277(7) Uani 1 1 d . . . . .
N4 N 0.5945(3) 0.3807(2) 0.4498(2) 0.0288(7) Uani 1 1 d . . . . .
N2 N 0.9649(3) 0.5717(2) 0.1014(2) 0.0306(7) Uani 1 1 d . . . . .
N3 N 0.6759(3) 0.8354(2) 0.1748(2) 0.0355(8) Uani 1 1 d . . . . .
H3 H 0.607156 0.783268 0.210216 0.043 Uiso 1 1 calc R . . A .
N6 N 0.5919(3) 0.2446(3) 0.1927(3) 0.0402(8) Uani 1 1 d . . . . .
H6A H 0.616246 0.308740 0.143827 0.048 Uiso 1 1 calc R . . . .
H6B H 0.608350 0.197926 0.166227 0.048 Uiso 1 1 calc R . . . .
C20 C 0.9677(3) 0.3773(3) 0.1756(3) 0.0267(8) Uani 1 1 d . . . . .
C1 C 0.7210(3) 0.5987(3) 0.3414(3) 0.0224(8) Uani 1 1 d . . . . .
C19 C 1.0567(3) 0.2925(3) 0.1940(3) 0.0293(8) Uani 1 1 d . . . . .
H19 H 1.143242 0.308165 0.171297 0.035 Uiso 1 1 calc R . . . .
C25 C 1.0232(4) 0.4827(3) 0.1236(3) 0.0326(9) Uani 1 1 d . . . . .
H25 H 1.111683 0.485413 0.104388 0.039 Uiso 1 1 calc R . . . .
C21 C 0.8355(3) 0.3561(3) 0.2091(3) 0.0246(8) Uani 1 1 d . . . . .
C18 C 1.0212(3) 0.1870(3) 0.2445(3) 0.0298(9) Uani 1 1 d . . . . .
C6 C 0.7895(3) 0.6928(3) 0.3108(3) 0.0251(8) Uani 1 1 d . . . . .
C17 C 0.8911(3) 0.1679(3) 0.2735(3) 0.0311(9) Uani 1 1 d . . . . .
H17 H 0.863987 0.097663 0.306087 0.037 Uiso 1 1 calc R . . . .
C2 C 0.7055(3) 0.5281(3) 0.4482(3) 0.0268(8) Uani 1 1 d . . . . .
C10 C 0.6414(3) 0.4265(3) 0.4957(3) 0.0299(9) Uani 1 1 d . . . . .
H10 H 0.633275 0.390380 0.567462 0.036 Uiso 1 1 calc R . . . .
C4 C 0.8383(4) 0.6372(3) 0.4861(3) 0.0304(9) Uani 1 1 d . . . . .
C16 C 0.7994(3) 0.2483(3) 0.2562(3) 0.0287(8) Uani 1 1 d . . . . .
C12 C 0.6064(4) 0.2064(3) 0.4567(3) 0.0352(9) Uani 1 1 d . . . . .
H12A H 0.698765 0.203118 0.455280 0.042 Uiso 1 1 calc R . . . .
H12B H 0.574170 0.134467 0.494057 0.042 Uiso 1 1 calc R . . . .
C5 C 0.8478(3) 0.7082(3) 0.3821(3) 0.0285(8) Uani 1 1 d . . . . .
H5 H 0.895668 0.769266 0.358683 0.034 Uiso 1 1 calc R . . . .
C30 C 0.7993(4) 0.7819(3) 0.2031(3) 0.0289(8) Uani 1 1 d . . . . .
H30 H 0.856273 0.835264 0.199685 0.035 Uiso 1 1 calc R . . . .
C3 C 0.7626(4) 0.5498(3) 0.5173(3) 0.0318(9) Uani 1 1 d . . . . .
H3A H 0.748681 0.503009 0.587277 0.038 Uiso 1 1 calc R . . . .
C13 C 0.4475(3) 0.2216(3) 0.3449(3) 0.0355(9) Uani 1 1 d . . . . .
H13A H 0.379298 0.262041 0.365455 0.043 Uiso 1 1 calc R . . . .
H13B H 0.434469 0.146342 0.389349 0.043 Uiso 1 1 calc R . . . .
C15 C 0.6621(3) 0.2128(3) 0.2852(3) 0.0330(9) Uani 1 1 d . . . . .
H15 H 0.662382 0.134906 0.322426 0.040 Uiso 1 1 calc R . . . .
C7 C 0.9075(4) 0.6517(3) 0.5632(3) 0.0393(10) Uani 1 1 d . . . . .
H7 H 0.841840 0.664998 0.612247 0.047 Uiso 1 1 calc R . . . .
C27 C 0.9920(4) 0.7322(3) 0.1166(3) 0.0351(9) Uani 1 1 d . . . . .
H27A H 1.011512 0.692836 0.186766 0.042 Uiso 1 1 calc R . . . .
H27B H 1.035625 0.799724 0.085419 0.042 Uiso 1 1 calc R . . . .
C14 C 0.4522(4) 0.2459(4) 0.2320(4) 0.0438(11) Uani 1 1 d . . . . .
H14A H 0.407221 0.192306 0.225456 0.053 Uiso 1 1 calc R . . . .
H14B H 0.413748 0.315128 0.194047 0.053 Uiso 1 1 calc R . . . .
C26 C 1.0395(4) 0.6697(3) 0.0554(3) 0.0376(10) Uani 1 1 d . . . . .
H26A H 1.027616 0.711176 -0.016545 0.045 Uiso 1 1 calc R . . . .
H26B H 1.130062 0.652632 0.058563 0.045 Uiso 1 1 calc R . . . .
C28 C 0.8180(4) 0.8465(3) 0.0257(3) 0.0407(10) Uani 1 1 d . . . . .
H28A H 0.820757 0.829926 -0.032483 0.049 Uiso 1 1 calc R . . . .
H28B H 0.875575 0.904719 0.006349 0.049 Uiso 1 1 calc R . . . .
C22 C 1.1202(4) 0.0979(3) 0.2657(3) 0.0402(10) Uani 1 1 d . . . . .
H22 H 1.196837 0.126281 0.214834 0.048 Uiso 1 1 calc R . . . .
C11 C 0.5459(4) 0.2733(3) 0.5109(3) 0.0359(10) Uani 1 1 d . . . . .
H11A H 0.453173 0.273937 0.515731 0.043 Uiso 1 1 calc R . . . .
H11B H 0.568418 0.244284 0.580238 0.043 Uiso 1 1 calc R . . . .
C29 C 0.6830(5) 0.8735(3) 0.0608(3) 0.0483(12) Uani 1 1 d . . . . .
H29A H 0.666762 0.949626 0.026836 0.058 Uiso 1 1 calc R . . . .
H29B H 0.620741 0.837539 0.045564 0.058 Uiso 1 1 calc R . . . .
C23 C 1.0754(4) 0.0033(4) 0.2544(4) 0.0596(14) Uani 1 1 d . . . . .
H23A H 1.005389 -0.030455 0.307850 0.089 Uiso 1 1 calc GR . . . .
H23B H 1.145029 -0.046893 0.260414 0.089 Uiso 1 1 calc GR . . . .
H23C H 1.047685 0.027938 0.187968 0.089 Uiso 1 1 calc GR . . . .
C24 C 1.1586(5) 0.0618(5) 0.3733(4) 0.0707(16) Uani 1 1 d . . . . .
H24A H 1.087304 0.027649 0.425094 0.106 Uiso 1 1 calc GR . . . .
H24B H 1.182747 0.122562 0.380026 0.106 Uiso 1 1 calc GR . . . .
H24C H 1.229771 0.012609 0.382090 0.106 Uiso 1 1 calc GR . . . .
C8 C 0.9782(6) 0.5491(5) 0.6247(5) 0.086(2) Uani 1 1 d . . . . .
H8A H 1.028555 0.524632 0.577992 0.129 Uiso 1 1 calc GR . . . .
H8B H 0.917143 0.495835 0.670947 0.129 Uiso 1 1 calc GR . . . .
H8C H 1.033543 0.562077 0.663881 0.129 Uiso 1 1 calc GR . . . .
C9 C 0.9959(8) 0.7421(6) 0.5160(5) 0.121(3) Uani 1 1 d . . . . .
H9A H 1.036279 0.745705 0.568769 0.181 Uiso 1 1 calc GR . . . .
H9B H 0.948753 0.807058 0.482495 0.181 Uiso 1 1 calc GR . . . .
H9C H 1.060253 0.732524 0.465974 0.181 Uiso 1 1 calc GR . . . .
C31 C 0.3253(8) 0.7682(6) 0.1852(8) 0.139(4) Uani 1 1 d . . . . .
H31A H 0.248908 0.730892 0.226549 0.208 Uiso 1 1 calc GR . . . .
H31B H 0.336824 0.765633 0.119624 0.208 Uiso 1 1 calc GR . . . .
H31C H 0.317495 0.841036 0.174370 0.208 Uiso 1 1 calc GR . . . .
O4 O 0.4313(4) 0.7201(3) 0.2363(3) 0.0705(10) Uani 1 1 d . . . . .
H4 H 0.453121 0.666584 0.228155 0.106 Uiso 1 1 calc GR . . . .
O1AA O 0.6484(3) 0.4244(2) 0.0120(2) 0.0516(8) Uani 1 1 d . . . . .
H1AA H 0.603679 0.430232 -0.033770 0.077 Uiso 1 1 d G . . . .
H1AB H 0.652232 0.484522 0.012208 0.077 Uiso 1 1 d G . . . .
Cl6 Cl 0.6343(7) 1.0693(6) 0.2054(5) 0.0035(19) Uiso 0.0851(16) 1 d . . P A 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 Zn2 3.0564(10) . ?
Zn1 Cl1 2.2428(13) . ?
Zn1 O1 2.022(2) . ?
Zn1 O2 2.148(3) . ?
Zn1 N1 2.212(3) . ?
Zn1 N2 2.025(3) . ?
Zn2 Cl2 2.2463(13) . ?
Zn2 O1 2.149(2) . ?
Zn2 O2 2.011(2) . ?
Zn2 N5 2.264(3) . ?
Zn2 N4 2.004(3) . ?
Zn3 Cl5 2.2407(16) . ?
Zn3 Cl3 2.2729(14) . ?
Zn3 Cl4 2.2136(18) . ?
Zn3 N3 2.097(3) . ?
O1 C1 1.339(4) . ?
O2 C21 1.335(4) . ?
N5 C12 1.485(5) . ?
N5 C13 1.482(5) . ?
N5 C15 1.476(5) . ?
N1 C30 1.486(5) . ?
N1 C27 1.480(5) . ?
N1 C28 1.486(5) . ?
N4 C10 1.284(5) . ?
N4 C11 1.454(5) . ?
N2 C25 1.271(5) . ?
N2 C26 1.468(5) . ?
N3 H3 0.9800 . ?
N3 C30 1.472(5) . ?
N3 C29 1.493(5) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 C15 1.517(5) . ?
N6 C14 1.495(5) . ?
C20 C19 1.405(5) . ?
C20 C25 1.453(5) . ?
C20 C21 1.414(5) . ?
C1 C6 1.414(5) . ?
C1 C2 1.415(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.381(5) . ?
C25 H25 0.9300 . ?
C21 C16 1.412(5) . ?
C18 C17 1.384(5) . ?
C18 C22 1.513(5) . ?
C6 C5 1.391(5) . ?
C6 C30 1.503(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.383(5) . ?
C2 C10 1.451(5) . ?
C2 C3 1.405(5) . ?
C10 H10 0.9300 . ?
C4 C5 1.387(5) . ?
C4 C3 1.380(5) . ?
C4 C7 1.530(5) . ?
C16 C15 1.506(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.518(6) . ?
C5 H5 0.9300 . ?
C30 H30 0.9800 . ?
C3 H3A 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.518(6) . ?
C15 H15 0.9800 . ?
C7 H7 0.9800 . ?
C7 C8 1.523(7) . ?
C7 C9 1.473(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.513(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.511(6) . ?
C22 H22 0.9800 . ?
C22 C23 1.529(6) . ?
C22 C24 1.531(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 O4 1.400(7) . ?
O4 H4 0.8200 . ?
O1AA H1AA 0.8500 . ?
O1AA H1AB 0.8495 . ?

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
Cl1 Zn1 Zn2 96.32(4) . . ?
O1 Zn1 Zn2 44.53(7) . . ?
O1 Zn1 Cl1 113.31(8) . . ?
O1 Zn1 O2 81.74(9) . . ?
O1 Zn1 N1 90.36(10) . . ?
O1 Zn1 N2 129.03(12) . . ?
O2 Zn1 Zn2 41.00(6) . . ?
O2 Zn1 Cl1 97.35(8) . . ?
O2 Zn1 N1 158.34(11) . . ?
N1 Zn1 Zn2 134.89(8) . . ?
N1 Zn1 Cl1 104.30(9) . . ?
N2 Zn1 Zn2 122.52(9) . . ?
N2 Zn1 Cl1 117.41(10) . . ?
N2 Zn1 O2 87.09(11) . . ?
N2 Zn1 N1 82.29(12) . . ?
Cl2 Zn2 Zn1 99.22(4) . . ?
Cl2 Zn2 N5 100.85(8) . . ?
O1 Zn2 Zn1 41.28(6) . . ?
O1 Zn2 Cl2 99.60(7) . . ?
O1 Zn2 N5 159.55(10) . . ?
O2 Zn2 Zn1 44.48(7) . . ?
O2 Zn2 Cl2 115.31(9) . . ?
O2 Zn2 O1 81.96(9) . . ?
O2 Zn2 N5 89.56(10) . . ?
N5 Zn2 Zn1 134.03(8) . . ?
N4 Zn2 Zn1 122.22(9) . . ?
N4 Zn2 Cl2 119.46(9) . . ?
N4 Zn2 O1 88.33(11) . . ?
N4 Zn2 O2 125.22(12) . . ?
N4 Zn2 N5 81.40(12) . . ?
Cl5 Zn3 Cl3 108.21(6) . . ?
Cl4 Zn3 Cl5 112.80(7) . . ?
Cl4 Zn3 Cl3 109.58(8) . . ?
N3 Zn3 Cl5 115.59(10) . . ?
N3 Zn3 Cl3 104.04(10) . . ?
N3 Zn3 Cl4 106.18(11) . . ?
Zn1 O1 Zn2 94.19(10) . . ?
C1 O1 Zn1 122.0(2) . . ?
C1 O1 Zn2 127.0(2) . . ?
Zn2 O2 Zn1 94.52(10) . . ?
C21 O2 Zn1 128.5(2) . . ?
C21 O2 Zn2 126.0(2) . . ?
C12 N5 Zn2 103.1(2) . . ?
C13 N5 Zn2 114.9(2) . . ?
C13 N5 C12 111.9(3) . . ?
C15 N5 Zn2 114.1(2) . . ?
C15 N5 C12 110.7(3) . . ?
C15 N5 C13 102.4(3) . . ?
C30 N1 Zn1 114.9(2) . . ?
C30 N1 C28 101.9(3) . . ?
C27 N1 Zn1 104.3(2) . . ?
C27 N1 C30 110.2(3) . . ?
C27 N1 C28 112.8(3) . . ?
C28 N1 Zn1 113.0(2) . . ?
C10 N4 Zn2 128.5(3) . . ?
C10 N4 C11 118.7(3) . . ?
C11 N4 Zn2 112.5(2) . . ?
C25 N2 Zn1 129.2(3) . . ?
C25 N2 C26 119.3(3) . . ?
C26 N2 Zn1 111.1(2) . . ?
Zn3 N3 H3 108.9 . . ?
C30 N3 Zn3 111.6(2) . . ?
C30 N3 H3 108.9 . . ?
C30 N3 C29 106.7(3) . . ?
C29 N3 Zn3 111.8(2) . . ?
C29 N3 H3 108.9 . . ?
H6A N6 H6B 108.7 . . ?
C15 N6 H6A 110.5 . . ?
C15 N6 H6B 110.5 . . ?
C14 N6 H6A 110.5 . . ?
C14 N6 H6B 110.5 . . ?
C14 N6 C15 106.2(3) . . ?
C19 C20 C25 115.0(3) . . ?
C19 C20 C21 119.9(3) . . ?
C21 C20 C25 125.1(3) . . ?
O1 C1 C6 121.3(3) . . ?
O1 C1 C2 122.2(3) . . ?
C6 C1 C2 116.6(3) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 C20 122.9(3) . . ?
C18 C19 H19 118.6 . . ?
N2 C25 C20 127.5(3) . . ?
N2 C25 H25 116.2 . . ?
C20 C25 H25 116.2 . . ?
O2 C21 C20 122.2(3) . . ?
O2 C21 C16 120.9(3) . . ?
C16 C21 C20 116.9(3) . . ?
C19 C18 C17 116.4(3) . . ?
C19 C18 C22 121.3(3) . . ?
C17 C18 C22 122.2(3) . . ?
C1 C6 C30 122.8(3) . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 C30 116.8(3) . . ?
C18 C17 H17 118.5 . . ?
C16 C17 C18 123.0(3) . . ?
C16 C17 H17 118.5 . . ?
C1 C2 C10 125.6(3) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C10 113.9(3) . . ?
N4 C10 C2 127.3(3) . . ?
N4 C10 H10 116.3 . . ?
C2 C10 H10 116.3 . . ?
C5 C4 C7 123.3(4) . . ?
C3 C4 C5 115.8(3) . . ?
C3 C4 C7 120.8(3) . . ?
C21 C16 C15 123.6(3) . . ?
C17 C16 C21 120.8(3) . . ?
C17 C16 C15 115.5(3) . . ?
N5 C12 H12A 109.8 . . ?
N5 C12 H12B 109.8 . . ?
N5 C12 C11 109.4(3) . . ?
H12A C12 H12B 108.2 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C6 C5 H5 118.3 . . ?
C4 C5 C6 123.5(3) . . ?
C4 C5 H5 118.3 . . ?
N1 C30 C6 115.6(3) . . ?
N1 C30 H30 107.4 . . ?
N3 C30 N1 104.8(3) . . ?
N3 C30 C6 113.7(3) . . ?
N3 C30 H30 107.4 . . ?
C6 C30 H30 107.4 . . ?
C2 C3 H3A 118.5 . . ?
C4 C3 C2 123.1(3) . . ?
C4 C3 H3A 118.5 . . ?
N5 C13 H13A 111.0 . . ?
N5 C13 H13B 111.0 . . ?
N5 C13 C14 103.7(3) . . ?
H13A C13 H13B 109.0 . . ?
C14 C13 H13A 111.0 . . ?
C14 C13 H13B 111.0 . . ?
N5 C15 N6 102.0(3) . . ?
N5 C15 C16 117.4(3) . . ?
N5 C15 H15 107.8 . . ?
N6 C15 H15 107.8 . . ?
C16 C15 N6 113.5(3) . . ?
C16 C15 H15 107.8 . . ?
C4 C7 H7 107.4 . . ?
C8 C7 C4 109.8(4) . . ?
C8 C7 H7 107.4 . . ?
C9 C7 C4 114.3(4) . . ?
C9 C7 H7 107.4 . . ?
C9 C7 C8 110.3(5) . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
N1 C27 C26 110.5(3) . . ?
H27A C27 H27B 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
N6 C14 C13 104.7(3) . . ?
N6 C14 H14A 110.8 . . ?
N6 C14 H14B 110.8 . . ?
C13 C14 H14A 110.8 . . ?
C13 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
N2 C26 C27 107.4(3) . . ?
N2 C26 H26A 110.2 . . ?
N2 C26 H26B 110.2 . . ?
C27 C26 H26A 110.2 . . ?
C27 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
N1 C28 H28A 111.2 . . ?
N1 C28 H28B 111.2 . . ?
N1 C28 C29 103.1(3) . . ?
H28A C28 H28B 109.1 . . ?
C29 C28 H28A 111.2 . . ?
C29 C28 H28B 111.2 . . ?
C18 C22 H22 107.6 . . ?
C18 C22 C23 112.9(4) . . ?
C18 C22 C24 110.2(4) . . ?
C23 C22 H22 107.6 . . ?
C23 C22 C24 110.6(4) . . ?
C24 C22 H22 107.6 . . ?
N4 C11 C12 107.3(3) . . ?
N4 C11 H11A 110.3 . . ?
N4 C11 H11B 110.3 . . ?
C12 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
H11A C11 H11B 108.5 . . ?
N3 C29 C28 105.0(3) . . ?
N3 C29 H29A 110.8 . . ?
N3 C29 H29B 110.8 . . ?
C28 C29 H29A 110.8 . . ?
C28 C29 H29B 110.8 . . ?
H29A C29 H29B 108.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
C31 O4 H4 109.5 . . ?
H1AA O1AA H1AB 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
Zn1 O1 C1 C6 44.2(4) . . . . ?
Zn1 O1 C1 C2 -136.0(3) . . . . ?
Zn1 O2 C21 C20 -5.3(5) . . . . ?
Zn1 O2 C21 C16 176.2(3) . . . . ?
Zn1 N1 C30 N3 -82.5(3) . . . . ?
Zn1 N1 C30 C6 43.5(4) . . . . ?
Zn1 N1 C27 C26 38.7(3) . . . . ?
Zn1 N1 C28 C29 81.7(3) . . . . ?
Zn1 N2 C25 C20 3.1(6) . . . . ?
Zn1 N2 C26 C27 43.2(4) . . . . ?
Zn2 O1 C1 C6 169.6(2) . . . . ?
Zn2 O1 C1 C2 -10.6(5) . . . . ?
Zn2 O2 C21 C20 -140.0(3) . . . . ?
Zn2 O2 C21 C16 41.5(5) . . . . ?
Zn2 N5 C12 C11 40.3(3) . . . . ?
Zn2 N5 C13 C14 81.3(3) . . . . ?
Zn2 N5 C15 N6 -80.2(3) . . . . ?
Zn2 N5 C15 C16 44.5(4) . . . . ?
Zn2 N4 C10 C2 0.5(6) . . . . ?
Zn2 N4 C11 C12 44.7(4) . . . . ?
Zn3 N3 C30 N1 -144.7(2) . . . . ?
Zn3 N3 C30 C6 88.2(3) . . . . ?
Zn3 N3 C29 C28 118.2(3) . . . . ?
O1 C1 C6 C5 -174.4(3) . . . . ?
O1 C1 C6 C30 7.9(5) . . . . ?
O1 C1 C2 C10 1.7(6) . . . . ?
O1 C1 C2 C3 176.7(3) . . . . ?
O2 C21 C16 C17 -177.8(3) . . . . ?
O2 C21 C16 C15 5.8(6) . . . . ?
N5 C12 C11 N4 -57.7(4) . . . . ?
N5 C13 C14 N6 23.8(4) . . . . ?
N1 C27 C26 N2 -55.6(4) . . . . ?
N1 C28 C29 N3 28.7(4) . . . . ?
C20 C19 C18 C17 2.3(6) . . . . ?
C20 C19 C18 C22 -178.2(4) . . . . ?
C20 C21 C16 C17 3.6(5) . . . . ?
C20 C21 C16 C15 -172.8(4) . . . . ?
C1 C6 C5 C4 -3.2(6) . . . . ?
C1 C6 C30 N1 -56.0(5) . . . . ?
C1 C6 C30 N3 65.3(4) . . . . ?
C1 C2 C10 N4 4.1(6) . . . . ?
C1 C2 C3 C4 -1.8(6) . . . . ?
C19 C20 C25 N2 -177.3(4) . . . . ?
C19 C20 C21 O2 178.6(3) . . . . ?
C19 C20 C21 C16 -2.9(5) . . . . ?
C19 C18 C17 C16 -1.6(6) . . . . ?
C19 C18 C22 C23 -142.7(4) . . . . ?
C19 C18 C22 C24 93.0(5) . . . . ?
C25 N2 C26 C27 -130.5(4) . . . . ?
C25 C20 C19 C18 178.6(4) . . . . ?
C25 C20 C21 O2 0.1(6) . . . . ?
C25 C20 C21 C16 178.6(4) . . . . ?
C21 C20 C19 C18 -0.1(6) . . . . ?
C21 C20 C25 N2 1.3(7) . . . . ?
C21 C16 C15 N5 -52.7(5) . . . . ?
C21 C16 C15 N6 66.1(5) . . . . ?
C18 C17 C16 C21 -1.4(6) . . . . ?
C18 C17 C16 C15 175.3(4) . . . . ?
C6 C1 C2 C10 -178.5(3) . . . . ?
C6 C1 C2 C3 -3.5(5) . . . . ?
C17 C18 C22 C23 36.8(6) . . . . ?
C17 C18 C22 C24 -87.5(5) . . . . ?
C17 C16 C15 N5 130.7(4) . . . . ?
C17 C16 C15 N6 -110.5(4) . . . . ?
C2 C1 C6 C5 5.8(5) . . . . ?
C2 C1 C6 C30 -171.9(3) . . . . ?
C10 N4 C11 C12 -129.5(4) . . . . ?
C10 C2 C3 C4 173.8(4) . . . . ?
C12 N5 C13 C14 -161.6(3) . . . . ?
C12 N5 C15 N6 164.1(3) . . . . ?
C12 N5 C15 C16 -71.2(4) . . . . ?
C5 C6 C30 N1 126.2(4) . . . . ?
C5 C6 C30 N3 -112.5(4) . . . . ?
C5 C4 C3 C2 4.6(6) . . . . ?
C5 C4 C7 C8 -130.3(5) . . . . ?
C5 C4 C7 C9 -5.8(7) . . . . ?
C30 N1 C27 C26 162.5(3) . . . . ?
C30 N1 C28 C29 -42.1(4) . . . . ?
C30 N3 C29 C28 -4.1(4) . . . . ?
C30 C6 C5 C4 174.7(3) . . . . ?
C3 C2 C10 N4 -171.2(4) . . . . ?
C3 C4 C5 C6 -2.1(6) . . . . ?
C3 C4 C7 C8 48.8(6) . . . . ?
C3 C4 C7 C9 173.4(5) . . . . ?
C13 N5 C12 C11 -83.7(4) . . . . ?
C13 N5 C15 N6 44.6(3) . . . . ?
C13 N5 C15 C16 169.3(3) . . . . ?
C15 N5 C12 C11 162.7(3) . . . . ?
C15 N5 C13 C14 -43.0(4) . . . . ?
C15 N6 C14 C13 3.6(4) . . . . ?
C7 C4 C5 C6 177.1(3) . . . . ?
C7 C4 C3 C2 -174.6(4) . . . . ?
C27 N1 C30 N3 160.0(3) . . . . ?
C27 N1 C30 C6 -74.0(4) . . . . ?
C27 N1 C28 C29 -160.2(3) . . . . ?
C14 N6 C15 N5 -29.7(4) . . . . ?
C14 N6 C15 C16 -156.9(3) . . . . ?
C26 N2 C25 C20 175.5(4) . . . . ?
C28 N1 C30 N3 40.1(3) . . . . ?
C28 N1 C30 C6 166.1(3) . . . . ?
C28 N1 C27 C26 -84.3(4) . . . . ?
C22 C18 C17 C16 178.9(4) . . . . ?
C11 N4 C10 C2 173.6(3) . . . . ?
C29 N3 C30 N1 -22.2(4) . . . . ?
C29 N3 C30 C6 -149.4(3) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1968063'
loop_
_audit_author_name
_audit_author_address
'Somali Mukherjee'
;University of Calcutta
India
;
_audit_update_record             
;
2020-03-26 deposited with the CCDC.	2021-01-04 downloaded from the CCDC.
;
_audit_creation_date             2020-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H41 Br4.89 N6 O2 Zn2.95, C H4 O, H2 O'
_chemical_formula_sum            'C31 H47 Br4.89 N6 O4 Zn2.95'
_chemical_formula_weight         1151.03
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.728(6)
_cell_length_b                   14.280(7)
_cell_length_c                   14.804(7)
_cell_angle_alpha                63.783(9)
_cell_angle_beta                 81.070(9)
_cell_angle_gamma                84.834(9)
_cell_volume                     2009.4(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    550
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.965
_cell_measurement_theta_min      2.306
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.648
_exptl_absorpt_correction_T_max  0.323
_exptl_absorpt_correction_T_min  0.161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1464 before and 0.0811 after correction.
The Ratio of minimum to maximum transmission is 0.4327.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1133
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   0.323
_exptl_transmission_factor_min   0.161
_diffrn_reflns_av_R_equivalents  0.1978
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48488
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.965
_diffrn_reflns_theta_max         24.965
_diffrn_reflns_theta_min         2.306
_diffrn_ambient_temperature      295.77
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5387
_reflns_number_total             7032
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3(Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.204
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7032
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²+11.2536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1708
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Sof(Br6)=1-FVAR(1)
 Sof(Br3)=Sof(Zn3)=Sof(Br5)=Sof(Br4)=FVAR(1)
3.a Free rotating group:
 O4(H4A,H4B)
3.b Ternary CH refined with riding coordinates:
 N3(H3), C30(H30), C15(H15), C22(H22), C7(H7)
3.c Secondary CH2 refined with riding coordinates:
 N6(H6A,H6B), C12(H12A,H12B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B),
 C13(H13A,H13B), C11(H11A,H11B), C14(H14A,H14B), C29(H29A,H29B)
3.d Aromatic/amide H refined with riding coordinates:
 C19(H19), C25(H25), C17(H17), C10(H10), C6(H6), C2(H2)
3.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C9(H9A,H9B,H9C),
 C31(H31A,H31B,H31C)
3.f Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Br2 Br 0.59833(7) 0.50495(7) 0.76798(7) 0.0399(3) Uani 1 1 d . . . . .
Zn1 Zn 0.22569(8) 0.40094(8) 0.86257(6) 0.0287(3) Uani 1 1 d . . . . .
Br1 Br 0.34849(8) 0.34636(8) 0.99825(7) 0.0442(3) Uani 1 1 d . . . . .
Zn2 Zn 0.40302(8) 0.56805(8) 0.70122(7) 0.0284(3) Uani 1 1 d . . . . .
Br3 Br 0.31235(10) 0.07714(8) 0.61788(7) 0.0465(3) Uani 0.945(2) 1 d . . P A 1
Zn3 Zn 0.35396(10) 0.04326(9) 0.78297(8) 0.0414(3) Uani 0.945(2) 1 d . . P A 1
Br5 Br 0.21295(12) -0.08972(10) 0.90571(9) 0.0632(4) Uani 0.945(2) 1 d . . P A
1
O2 O 0.2520(5) 0.5679(4) 0.8001(4) 0.0293(12) Uani 1 1 d . . . . .
O1 O 0.3233(5) 0.4226(4) 0.7273(4) 0.0290(12) Uani 1 1 d . . . . .
N1 N 0.1501(6) 0.2525(5) 0.8793(5) 0.0281(14) Uani 1 1 d . . . . .
N2 N 0.0398(6) 0.4317(5) 0.8960(5) 0.0305(15) Uani 1 1 d . . . . .
N5 N 0.4179(5) 0.7434(5) 0.6479(5) 0.0268(14) Uani 1 1 d . . . . .
N3 N 0.3215(7) 0.1670(6) 0.8224(5) 0.0356(16) Uani 1 1 d . . . . .
H3 H 0.390039 0.216382 0.787115 0.043 Uiso 1 1 calc R . . A .
N4 N 0.4009(6) 0.6155(6) 0.5521(5) 0.0339(16) Uani 1 1 d . . . . .
N6 N 0.4003(6) 0.7605(7) 0.7988(6) 0.0446(19) Uani 1 1 d . . . . .
H6A H 0.383988 0.808892 0.821740 0.053 Uiso 1 1 calc R . . . .
H6B H 0.376298 0.698972 0.848729 0.053 Uiso 1 1 calc R . . . .
C20 C 0.0341(7) 0.6224(7) 0.8209(6) 0.0301(18) Uani 1 1 d . . . . .
C5 C 0.2080(7) 0.3103(6) 0.6911(6) 0.0263(17) Uani 1 1 d . . . . .
C21 C 0.1639(6) 0.6436(6) 0.7868(6) 0.0241(16) Uani 1 1 d . . . . .
C4 C 0.2762(6) 0.4025(6) 0.6598(5) 0.0244(16) Uani 1 1 d . . . . .
C30 C 0.1993(7) 0.2235(6) 0.7953(6) 0.0305(18) Uani 1 1 d . . . . .
H30 H 0.141357 0.172810 0.797953 0.037 Uiso 1 1 calc R . . . .
C19 C -0.0552(7) 0.7047(7) 0.8017(6) 0.0336(19) Uani 1 1 d . . . . .
H19 H -0.139742 0.688664 0.824745 0.040 Uiso 1 1 calc R . . . .
C25 C -0.0171(7) 0.5178(7) 0.8738(6) 0.0328(19) Uani 1 1 d . . . . .
H25 H -0.103765 0.514735 0.893791 0.039 Uiso 1 1 calc R . . . .
C12 C 0.3888(8) 0.7875(7) 0.5423(6) 0.0357(19) Uani 1 1 d . . . . .
H12A H 0.419654 0.858000 0.505033 0.043 Uiso 1 1 calc R . . . .
H12B H 0.298083 0.790490 0.542318 0.043 Uiso 1 1 calc R . . . .
C3 C 0.2911(7) 0.4711(6) 0.5554(6) 0.0291(17) Uani 1 1 d . . . . .
C17 C 0.1040(7) 0.8284(7) 0.7205(7) 0.0349(19) Uani 1 1 d . . . . .
H17 H 0.128618 0.897594 0.686606 0.042 Uiso 1 1 calc R . . . .
C18 C -0.0230(7) 0.8097(7) 0.7495(6) 0.0341(19) Uani 1 1 d . . . . .
C26 C -0.0314(8) 0.3340(7) 0.9439(7) 0.039(2) Uani 1 1 d . . . . .
H26A H -0.121272 0.349694 0.943387 0.047 Uiso 1 1 calc R . . . .
H26B H -0.015487 0.294201 1.013806 0.047 Uiso 1 1 calc R . . . .
C10 C 0.3545(7) 0.5711(6) 0.5077(6) 0.0306(18) Uani 1 1 d . . . . .
H10 H 0.361501 0.605888 0.437224 0.037 Uiso 1 1 calc R . . . .
C27 C 0.0121(8) 0.2720(7) 0.8836(7) 0.037(2) Uani 1 1 d . . . . .
H27A H -0.030680 0.205967 0.915029 0.044 Uiso 1 1 calc R . . . .
H27B H -0.009874 0.310346 0.815245 0.044 Uiso 1 1 calc R . . . .
C16 C 0.1992(7) 0.7500(6) 0.7385(6) 0.0304(18) Uani 1 1 d . . . . .
C1 C 0.1576(7) 0.3647(7) 0.5180(6) 0.0333(19) Uani 1 1 d . . . . .
C28 C 0.1844(9) 0.1586(7) 0.9698(6) 0.039(2) Uani 1 1 d . . . . .
H28A H 0.127451 0.102141 0.988122 0.047 Uiso 1 1 calc R . . . .
H28B H 0.182775 0.174230 1.027409 0.047 Uiso 1 1 calc R . . . .
C6 C 0.1493(7) 0.2958(6) 0.6203(6) 0.0305(18) Uani 1 1 d . . . . .
H6 H 0.101781 0.236379 0.643187 0.037 Uiso 1 1 calc R . . . .
C15 C 0.3308(7) 0.7870(7) 0.7086(7) 0.0349(19) Uani 1 1 d . . . . .
H15 H 0.327949 0.863098 0.669962 0.042 Uiso 1 1 calc R . . . .
C13 C 0.5422(7) 0.7778(7) 0.6529(7) 0.0338(19) Uani 1 1 d . . . . .
H13A H 0.553174 0.851458 0.608376 0.041 Uiso 1 1 calc R . . . .
H13B H 0.610501 0.738215 0.633571 0.041 Uiso 1 1 calc R . . . .
C2 C 0.2327(7) 0.4492(7) 0.4877(6) 0.035(2) Uani 1 1 d . . . . .
H2 H 0.245736 0.494586 0.418982 0.042 Uiso 1 1 calc R . . . .
C11 C 0.4497(8) 0.7210(7) 0.4913(6) 0.037(2) Uani 1 1 d . . . . .
H11A H 0.428651 0.748571 0.422627 0.044 Uiso 1 1 calc R . . . .
H11B H 0.540727 0.719841 0.488313 0.044 Uiso 1 1 calc R . . . .
C14 C 0.5385(8) 0.7567(8) 0.7625(7) 0.044(2) Uani 1 1 d . . . . .
H14A H 0.575742 0.688710 0.801194 0.053 Uiso 1 1 calc R . . . .
H14B H 0.583089 0.809650 0.768093 0.053 Uiso 1 1 calc R . . . .
C22 C -0.1222(8) 0.8954(7) 0.7276(7) 0.042(2) Uani 1 1 d . . . . .
H22 H -0.196105 0.866803 0.778263 0.050 Uiso 1 1 calc R . . . .
C29 C 0.3170(10) 0.1311(8) 0.9351(7) 0.050(3) Uani 1 1 d . . . . .
H29A H 0.378843 0.166955 0.949035 0.060 Uiso 1 1 calc R . . . .
H29B H 0.333561 0.056495 0.969243 0.060 Uiso 1 1 calc R . . . .
C7 C 0.0919(8) 0.3501(7) 0.4411(7) 0.042(2) Uani 1 1 d . . . . .
H7 H 0.156867 0.329873 0.398317 0.051 Uiso 1 1 calc R . . . .
C8 C 0.0320(11) 0.4524(9) 0.3724(9) 0.065(3) Uani 1 1 d . . . . .
H8A H -0.021185 0.439596 0.332733 0.098 Uiso 1 1 calc GR . . . .
H8B H 0.097004 0.499454 0.327977 0.098 Uiso 1 1 calc GR . . . .
H8C H -0.017547 0.482763 0.412957 0.098 Uiso 1 1 calc GR . . . .
C24 C -0.0829(10) 0.9889(8) 0.7376(10) 0.065(3) Uani 1 1 d . . . . .
H24A H -0.007697 1.016833 0.691498 0.097 Uiso 1 1 calc GR . . . .
H24B H -0.066628 0.968048 0.805893 0.097 Uiso 1 1 calc GR . . . .
H24C H -0.149235 1.041201 0.721642 0.097 Uiso 1 1 calc GR . . . .
C23 C -0.1632(12) 0.9275(11) 0.6248(10) 0.088(4) Uani 1 1 d . . . . .
H23A H -0.217362 0.988532 0.608449 0.132 Uiso 1 1 calc GR . . . .
H23B H -0.208141 0.871655 0.626026 0.132 Uiso 1 1 calc GR . . . .
H23C H -0.090299 0.942705 0.574424 0.132 Uiso 1 1 calc GR . . . .
C9 C -0.0023(14) 0.2657(12) 0.4894(10) 0.104(6) Uani 1 1 d . . . . .
H9A H 0.038688 0.201062 0.529584 0.156 Uiso 1 1 calc GR . . . .
H9B H -0.038779 0.258405 0.437647 0.156 Uiso 1 1 calc GR . . . .
H9C H -0.067545 0.283092 0.532119 0.156 Uiso 1 1 calc GR . . . .
Br4 Br 0.56404(12) -0.01195(13) 0.80761(14) 0.0882(5) Uani 0.945(2) 1 d . . P A
1
O3 O 0.5657(8) 0.2783(7) 0.7578(8) 0.080(2) Uani 1 1 d . . . . .
H3A H 0.547041 0.334070 0.760396 0.121 Uiso 1 1 calc GR . . . .
C31 C 0.6707(17) 0.2295(13) 0.8137(18) 0.152(10) Uani 1 1 d . . . . .
H31A H 0.747705 0.260725 0.772709 0.228 Uiso 1 1 calc GR . . . .
H31B H 0.674130 0.156215 0.830923 0.228 Uiso 1 1 calc GR . . . .
H31C H 0.660134 0.239062 0.874705 0.228 Uiso 1 1 calc GR . . . .
O4 O 0.3438(7) 0.5880(6) 0.9798(6) 0.0582(19) Uani 1 1 d . . . . .
H4A H 0.385081 0.589359 1.023674 0.087 Uiso 1 1 d G . . . .
H4B H 0.343189 0.525793 0.986351 0.087 Uiso 1 1 d G . . . .
Br6 Br 0.3611(10) -0.0697(9) 0.7857(8) 0.012(3) Uiso 0.055(2) 1 d . . P A 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
Br2 Zn2 2.3864(15) . ?
Zn1 Br1 2.3729(15) . ?
Zn1 Zn2 3.0644(16) . ?
Zn1 O2 2.170(5) . ?
Zn1 O1 2.015(5) . ?
Zn1 N1 2.235(7) . ?
Zn1 N2 2.036(6) . ?
Zn2 O2 2.007(5) . ?
Zn2 O1 2.169(6) . ?
Zn2 N5 2.282(7) . ?
Zn2 N4 2.006(7) . ?
Br3 Zn3 2.3794(19) . ?
Zn3 Br5 2.4107(18) . ?
Zn3 N3 2.078(7) . ?
Zn3 Br4 2.3485(19) . ?
O2 C21 1.337(9) . ?
O1 C4 1.332(8) . ?
N1 C30 1.486(10) . ?
N1 C27 1.479(10) . ?
N1 C28 1.484(10) . ?
N2 C25 1.249(10) . ?
N2 C26 1.477(10) . ?
N5 C12 1.477(10) . ?
N5 C15 1.482(10) . ?
N5 C13 1.485(9) . ?
N3 H3 0.9800 . ?
N3 C30 1.489(10) . ?
N3 C29 1.508(11) . ?
N4 C10 1.270(10) . ?
N4 C11 1.466(11) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 C15 1.513(11) . ?
N6 C14 1.501(11) . ?
C20 C21 1.417(10) . ?
C20 C19 1.402(11) . ?
C20 C25 1.459(11) . ?
C5 C4 1.418(11) . ?
C5 C30 1.488(11) . ?
C5 C6 1.400(10) . ?
C21 C16 1.422(11) . ?
C4 C3 1.410(11) . ?
C30 H30 0.9800 . ?
C19 H19 0.9300 . ?
C19 C18 1.396(12) . ?
C25 H25 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.506(12) . ?
C3 C10 1.461(11) . ?
C3 C2 1.414(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(11) . ?
C17 C16 1.409(11) . ?
C18 C22 1.503(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.514(12) . ?
C10 H10 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C16 C15 1.484(11) . ?
C1 C6 1.388(11) . ?
C1 C2 1.376(12) . ?
C1 C7 1.523(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.514(13) . ?
C6 H6 0.9300 . ?
C15 H15 0.9800 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.509(12) . ?
C2 H2 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C22 H22 0.9800 . ?
C22 C24 1.508(14) . ?
C22 C23 1.509(15) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.517(13) . ?
C7 C9 1.490(15) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
O3 H3A 0.8200 . ?
O3 C31 1.442(15) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O4 H4A 0.8491 . ?
O4 H4B 0.8503 . ?

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
Br1 Zn1 Zn2 97.56(5) . . ?
O2 Zn1 Br1 98.33(14) . . ?
O2 Zn1 Zn2 40.79(13) . . ?
O2 Zn1 N1 157.6(2) . . ?
O1 Zn1 Br1 115.25(15) . . ?
O1 Zn1 Zn2 44.90(16) . . ?
O1 Zn1 O2 81.5(2) . . ?
O1 Zn1 N1 90.3(2) . . ?
O1 Zn1 N2 128.9(2) . . ?
N1 Zn1 Br1 103.97(16) . . ?
N1 Zn1 Zn2 135.20(16) . . ?
N2 Zn1 Br1 115.56(19) . . ?
N2 Zn1 Zn2 122.34(19) . . ?
N2 Zn1 O2 86.6(2) . . ?
N2 Zn1 N1 82.4(3) . . ?
Br2 Zn2 Zn1 100.07(5) . . ?
O2 Zn2 Br2 116.93(16) . . ?
O2 Zn2 Zn1 44.93(15) . . ?
O2 Zn2 O1 81.7(2) . . ?
O2 Zn2 N5 89.1(2) . . ?
O1 Zn2 Br2 100.33(14) . . ?
O1 Zn2 Zn1 40.98(13) . . ?
O1 Zn2 N5 158.3(2) . . ?
N5 Zn2 Br2 101.32(15) . . ?
N5 Zn2 Zn1 134.05(16) . . ?
N4 Zn2 Br2 118.13(19) . . ?
N4 Zn2 Zn1 122.2(2) . . ?
N4 Zn2 O2 124.9(2) . . ?
N4 Zn2 O1 88.1(2) . . ?
N4 Zn2 N5 81.1(3) . . ?
Br3 Zn3 Br5 108.15(6) . . ?
N3 Zn3 Br3 116.33(19) . . ?
N3 Zn3 Br5 104.5(2) . . ?
N3 Zn3 Br4 105.6(2) . . ?
Br4 Zn3 Br3 112.08(7) . . ?
Br4 Zn3 Br5 109.78(8) . . ?
Zn2 O2 Zn1 94.3(2) . . ?
C21 O2 Zn1 128.2(4) . . ?
C21 O2 Zn2 127.0(5) . . ?
Zn1 O1 Zn2 94.1(2) . . ?
C4 O1 Zn1 122.8(4) . . ?
C4 O1 Zn2 126.8(5) . . ?
C30 N1 Zn1 114.3(5) . . ?
C27 N1 Zn1 103.9(5) . . ?
C27 N1 C30 110.8(6) . . ?
C27 N1 C28 112.0(7) . . ?
C28 N1 Zn1 114.0(5) . . ?
C28 N1 C30 102.1(6) . . ?
C25 N2 Zn1 129.2(6) . . ?
C25 N2 C26 120.3(7) . . ?
C26 N2 Zn1 110.2(5) . . ?
C12 N5 Zn2 102.9(5) . . ?
C12 N5 C15 111.1(6) . . ?
C12 N5 C13 111.6(6) . . ?
C15 N5 Zn2 114.7(5) . . ?
C15 N5 C13 101.8(6) . . ?
C13 N5 Zn2 115.1(5) . . ?
Zn3 N3 H3 108.6 . . ?
C30 N3 Zn3 113.1(5) . . ?
C30 N3 H3 108.6 . . ?
C30 N3 C29 105.8(6) . . ?
C29 N3 Zn3 111.9(5) . . ?
C29 N3 H3 108.6 . . ?
C10 N4 Zn2 128.9(6) . . ?
C10 N4 C11 118.6(7) . . ?
C11 N4 Zn2 112.2(5) . . ?
H6A N6 H6B 108.6 . . ?
C15 N6 H6A 110.4 . . ?
C15 N6 H6B 110.4 . . ?
C14 N6 H6A 110.4 . . ?
C14 N6 H6B 110.4 . . ?
C14 N6 C15 106.8(7) . . ?
C21 C20 C25 124.3(7) . . ?
C19 C20 C21 120.2(8) . . ?
C19 C20 C25 115.5(7) . . ?
C4 C5 C30 123.8(7) . . ?
C6 C5 C4 119.5(7) . . ?
C6 C5 C30 116.6(7) . . ?
O2 C21 C20 122.4(7) . . ?
O2 C21 C16 120.1(6) . . ?
C20 C21 C16 117.5(7) . . ?
O1 C4 C5 120.7(7) . . ?
O1 C4 C3 122.0(7) . . ?
C3 C4 C5 117.4(6) . . ?
N1 C30 N3 105.5(6) . . ?
N1 C30 C5 115.9(7) . . ?
N1 C30 H30 107.0 . . ?
N3 C30 H30 107.0 . . ?
C5 C30 N3 113.8(7) . . ?
C5 C30 H30 107.0 . . ?
C20 C19 H19 118.5 . . ?
C18 C19 C20 123.1(7) . . ?
C18 C19 H19 118.5 . . ?
N2 C25 C20 128.8(7) . . ?
N2 C25 H25 115.6 . . ?
C20 C25 H25 115.6 . . ?
N5 C12 H12A 109.6 . . ?
N5 C12 H12B 109.6 . . ?
N5 C12 C11 110.2(6) . . ?
H12A C12 H12B 108.1 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C4 C3 C10 126.3(7) . . ?
C4 C3 C2 119.7(8) . . ?
C2 C3 C10 113.8(7) . . ?
C18 C17 H17 117.8 . . ?
C18 C17 C16 124.5(8) . . ?
C16 C17 H17 117.8 . . ?
C19 C18 C22 121.3(7) . . ?
C17 C18 C19 115.7(7) . . ?
C17 C18 C22 123.0(8) . . ?
N2 C26 H26A 110.2 . . ?
N2 C26 H26B 110.2 . . ?
N2 C26 C27 107.6(6) . . ?
H26A C26 H26B 108.5 . . ?
C27 C26 H26A 110.2 . . ?
C27 C26 H26B 110.2 . . ?
N4 C10 C3 126.9(7) . . ?
N4 C10 H10 116.5 . . ?
C3 C10 H10 116.5 . . ?
N1 C27 C26 110.7(7) . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C21 C16 C15 125.3(7) . . ?
C17 C16 C21 118.9(7) . . ?
C17 C16 C15 115.8(7) . . ?
C6 C1 C7 124.1(8) . . ?
C2 C1 C6 115.4(7) . . ?
C2 C1 C7 120.4(8) . . ?
N1 C28 H28A 111.1 . . ?
N1 C28 H28B 111.1 . . ?
N1 C28 C29 103.3(7) . . ?
H28A C28 H28B 109.1 . . ?
C29 C28 H28A 111.1 . . ?
C29 C28 H28B 111.1 . . ?
C5 C6 H6 118.0 . . ?
C1 C6 C5 124.0(8) . . ?
C1 C6 H6 118.0 . . ?
N5 C15 N6 102.1(6) . . ?
N5 C15 C16 117.2(7) . . ?
N5 C15 H15 108.1 . . ?
N6 C15 H15 108.1 . . ?
C16 C15 N6 112.9(7) . . ?
C16 C15 H15 108.1 . . ?
N5 C13 H13A 110.9 . . ?
N5 C13 H13B 110.9 . . ?
N5 C13 C14 104.4(6) . . ?
H13A C13 H13B 108.9 . . ?
C14 C13 H13A 110.9 . . ?
C14 C13 H13B 110.9 . . ?
C3 C2 H2 118.2 . . ?
C1 C2 C3 123.7(8) . . ?
C1 C2 H2 118.2 . . ?
N4 C11 C12 106.9(6) . . ?
N4 C11 H11A 110.3 . . ?
N4 C11 H11B 110.3 . . ?
C12 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
N6 C14 C13 103.9(6) . . ?
N6 C14 H14A 111.0 . . ?
N6 C14 H14B 111.0 . . ?
C13 C14 H14A 111.0 . . ?
C13 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
C18 C22 H22 107.1 . . ?
C18 C22 C24 113.3(8) . . ?
C18 C22 C23 111.1(8) . . ?
C24 C22 H22 107.1 . . ?
C24 C22 C23 110.9(9) . . ?
C23 C22 H22 107.1 . . ?
N3 C29 C28 104.9(7) . . ?
N3 C29 H29A 110.8 . . ?
N3 C29 H29B 110.8 . . ?
C28 C29 H29A 110.8 . . ?
C28 C29 H29B 110.8 . . ?
H29A C29 H29B 108.8 . . ?
C1 C7 H7 107.3 . . ?
C8 C7 C1 110.6(8) . . ?
C8 C7 H7 107.3 . . ?
C9 C7 C1 113.0(8) . . ?
C9 C7 H7 107.3 . . ?
C9 C7 C8 111.0(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C31 O3 H3A 109.5 . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H4A O4 H4B 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
Zn1 O2 C21 C20 5.1(10) . . . . ?
Zn1 O2 C21 C16 -176.1(5) . . . . ?
Zn1 O1 C4 C5 -43.2(9) . . . . ?
Zn1 O1 C4 C3 136.5(6) . . . . ?
Zn1 N1 C30 N3 84.7(6) . . . . ?
Zn1 N1 C30 C5 -42.3(8) . . . . ?
Zn1 N1 C27 C26 -38.4(7) . . . . ?
Zn1 N1 C28 C29 -81.4(7) . . . . ?
Zn1 N2 C25 C20 -3.0(13) . . . . ?
Zn1 N2 C26 C27 -44.7(8) . . . . ?
Zn2 O2 C21 C20 140.6(6) . . . . ?
Zn2 O2 C21 C16 -40.6(9) . . . . ?
Zn2 O1 C4 C5 -169.3(5) . . . . ?
Zn2 O1 C4 C3 10.4(9) . . . . ?
Zn2 N5 C12 C11 -40.0(7) . . . . ?
Zn2 N5 C15 N6 81.2(6) . . . . ?
Zn2 N5 C15 C16 -42.8(8) . . . . ?
Zn2 N5 C13 C14 -81.0(7) . . . . ?
Zn2 N4 C10 C3 -1.0(13) . . . . ?
Zn2 N4 C11 C12 -45.9(7) . . . . ?
Zn3 N3 C30 N1 142.9(5) . . . . ?
Zn3 N3 C30 C5 -88.9(7) . . . . ?
Zn3 N3 C29 C28 -117.3(6) . . . . ?
O2 C21 C16 C17 176.6(7) . . . . ?
O2 C21 C16 C15 -6.3(12) . . . . ?
O1 C4 C3 C10 -1.6(12) . . . . ?
O1 C4 C3 C2 -176.1(7) . . . . ?
N1 C28 C29 N3 -30.3(9) . . . . ?
N2 C26 C27 N1 56.8(9) . . . . ?
N5 C12 C11 N4 58.3(8) . . . . ?
N5 C13 C14 N6 -25.5(9) . . . . ?
C20 C21 C16 C17 -4.5(11) . . . . ?
C20 C21 C16 C15 172.6(7) . . . . ?
C20 C19 C18 C17 -2.2(12) . . . . ?
C20 C19 C18 C22 178.0(8) . . . . ?
C5 C4 C3 C10 178.1(7) . . . . ?
C5 C4 C3 C2 3.6(11) . . . . ?
C21 C20 C19 C18 -0.2(12) . . . . ?
C21 C20 C25 N2 -1.7(13) . . . . ?
C21 C16 C15 N5 51.1(11) . . . . ?
C21 C16 C15 N6 -67.1(10) . . . . ?
C4 C5 C30 N1 56.1(10) . . . . ?
C4 C5 C30 N3 -66.6(10) . . . . ?
C4 C5 C6 C1 3.0(12) . . . . ?
C4 C3 C10 N4 -3.8(14) . . . . ?
C4 C3 C2 C1 1.7(12) . . . . ?
C30 N1 C27 C26 -161.6(7) . . . . ?
C30 N1 C28 C29 42.4(8) . . . . ?
C30 N3 C29 C28 6.4(9) . . . . ?
C30 C5 C4 O1 -9.2(11) . . . . ?
C30 C5 C4 C3 171.1(7) . . . . ?
C30 C5 C6 C1 -174.1(7) . . . . ?
C19 C20 C21 O2 -177.6(7) . . . . ?
C19 C20 C21 C16 3.6(11) . . . . ?
C19 C20 C25 N2 176.3(8) . . . . ?
C19 C18 C22 C24 141.7(9) . . . . ?
C19 C18 C22 C23 -92.7(11) . . . . ?
C25 N2 C26 C27 129.3(8) . . . . ?
C25 C20 C21 O2 0.3(12) . . . . ?
C25 C20 C21 C16 -178.5(7) . . . . ?
C25 C20 C19 C18 -178.3(7) . . . . ?
C12 N5 C15 N6 -162.7(6) . . . . ?
C12 N5 C15 C16 73.3(9) . . . . ?
C12 N5 C13 C14 162.3(7) . . . . ?
C17 C18 C22 C24 -38.1(12) . . . . ?
C17 C18 C22 C23 87.5(11) . . . . ?
C17 C16 C15 N5 -131.7(8) . . . . ?
C17 C16 C15 N6 110.1(8) . . . . ?
C18 C17 C16 C21 2.3(13) . . . . ?
C18 C17 C16 C15 -175.1(8) . . . . ?
C26 N2 C25 C20 -175.7(8) . . . . ?
C10 N4 C11 C12 128.2(8) . . . . ?
C10 C3 C2 C1 -173.5(8) . . . . ?
C27 N1 C30 N3 -158.4(7) . . . . ?
C27 N1 C30 C5 74.7(9) . . . . ?
C27 N1 C28 C29 161.0(7) . . . . ?
C16 C17 C18 C19 1.1(12) . . . . ?
C16 C17 C18 C22 -179.1(8) . . . . ?
C28 N1 C30 N3 -38.9(8) . . . . ?
C28 N1 C30 C5 -165.9(7) . . . . ?
C28 N1 C27 C26 85.1(8) . . . . ?
C6 C5 C4 O1 174.0(6) . . . . ?
C6 C5 C4 C3 -5.8(10) . . . . ?
C6 C5 C30 N1 -126.9(7) . . . . ?
C6 C5 C30 N3 110.4(8) . . . . ?
C6 C1 C2 C3 -4.5(12) . . . . ?
C6 C1 C7 C8 136.2(9) . . . . ?
C6 C1 C7 C9 11.0(14) . . . . ?
C15 N5 C12 C11 -163.1(6) . . . . ?
C15 N5 C13 C14 43.7(8) . . . . ?
C15 N6 C14 C13 -1.9(9) . . . . ?
C13 N5 C12 C11 84.0(8) . . . . ?
C13 N5 C15 N6 -43.8(7) . . . . ?
C13 N5 C15 C16 -167.7(7) . . . . ?
C2 C3 C10 N4 171.0(8) . . . . ?
C2 C1 C6 C5 2.2(12) . . . . ?
C2 C1 C7 C8 -44.8(12) . . . . ?
C2 C1 C7 C9 -170.0(10) . . . . ?
C11 N4 C10 C3 -174.0(8) . . . . ?
C14 N6 C15 N5 28.4(8) . . . . ?
C14 N6 C15 C16 155.1(7) . . . . ?
C29 N3 C30 N1 20.0(9) . . . . ?
C29 N3 C30 C5 148.2(7) . . . . ?
C7 C1 C6 C5 -178.8(7) . . . . ?
C7 C1 C2 C3 176.4(8) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_RINTA01_2                   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal was poorly diffracting at higher Bragg angles
and the data quality was poor.The situation did not improve even after
recrystallisation and fresh data collection.
;
_vrf_PLAT220_2                   
;
PROBLEM: NonSolvent Resd 1 Br   Ueq(max) / Ueq(min) Range        7.4 Ratio 
RESPONSE: ...
;
# end Validation Reply Form

