# 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 2019

####################################################################### 
# 
# 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 1901630'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay'
;Jadavpur University kolkata
India
;
_audit_update_record             
;
2019-03-08 deposited with the CCDC.	2019-05-27 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 H56 N10 O8 Zn3'
_chemical_formula_sum            'C42 H56 N10 O8 Zn3'
_chemical_formula_weight         1025.14

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'
Br Br -0.2901 2.4595 '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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.740(7)
_cell_length_b                   20.52(2)
_cell_length_c                   18.556(13)
_cell_angle_alpha                90
_cell_angle_beta                 108.410(14)
_cell_angle_gamma                90
_cell_volume                     4602(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      25.203

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             2128.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.612
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3662
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19006
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.314
_diffrn_reflns_theta_max         25.203
_diffrn_reflns_theta_full        25.203
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             8161
_reflns_number_gt                6016
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.0683P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8161
_refine_ls_number_parameters     580
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.014
_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
Zn2 Zn 0.69982(3) 0.37639(2) 0.27018(2) 0.04467(14) Uani 1 1 d . . . . .
Zn1 Zn 0.52358(3) 0.43481(2) 0.12584(2) 0.04779(15) Uani 1 1 d . . . . .
Zn3 Zn 0.91051(3) 0.40406(2) 0.41193(2) 0.04714(15) Uani 1 1 d . . . . .
O2 O 0.53752(19) 0.37706(13) 0.21464(15) 0.0498(7) Uani 1 1 d . . . . .
O5 O 0.76681(19) 0.44722(12) 0.34515(15) 0.0471(6) Uani 1 1 d . . . . .
O6 O 0.8327(2) 0.33383(12) 0.34207(15) 0.0527(7) Uani 1 1 d . . . . .
O1 O 0.69301(19) 0.42366(14) 0.17301(15) 0.0505(7) Uani 1 1 d . . . . .
O4 O 0.6067(2) 0.32522(15) 0.34774(16) 0.0632(8) Uani 1 1 d . . . . .
O3 O 0.8536(2) 0.36263(16) 0.1338(2) 0.0739(9) Uani 1 1 d . . . . .
O8 O 0.7205(2) 0.27560(14) 0.22212(17) 0.0656(8) Uani 1 1 d . . . . .
N3 N 1.0083(3) 0.46947(19) 0.3785(2) 0.0536(9) Uani 1 1 d . . . . .
O7 O 0.5931(2) 0.50529(17) 0.3667(2) 0.0881(11) Uani 1 1 d . . . . .
N1 N 0.5380(3) 0.53433(18) 0.12278(19) 0.0518(8) Uani 1 1 d . . . . .
N2 N 0.3486(3) 0.4402(2) 0.1081(2) 0.0630(11) Uani 1 1 d . . . . .
N8 N 0.8925(3) 0.4235(2) 0.5127(2) 0.0667(10) Uani 1 1 d . . . . .
N9 N 0.8324(4) 0.4082(2) 0.5442(2) 0.0731(11) Uani 1 1 d . . . . .
N5 N 0.5066(3) 0.3933(2) 0.0247(2) 0.0660(10) Uani 1 1 d . . . . .
C19 C 0.4610(3) 0.3519(2) 0.2418(2) 0.0475(9) Uani 1 1 d . . . . .
N6 N 0.4544(4) 0.3454(2) 0.0042(2) 0.0716(11) Uani 1 1 d . . . . .
C18 C 0.4942(3) 0.3236(2) 0.3133(2) 0.0529(10) Uani 1 1 d . . . . .
N4 N 1.0441(3) 0.33791(19) 0.4608(2) 0.0637(10) Uani 1 1 d . . . . .
H4N H 1.078531 0.353064 0.513092 0.076 Uiso 1 1 calc R U . . .
C3 C 0.8341(3) 0.4257(2) 0.1140(2) 0.0548(10) Uani 1 1 d . . . . .
C14 C 0.3489(3) 0.3527(2) 0.2001(2) 0.0559(10) Uani 1 1 d . . . . .
C29 C 0.7653(3) 0.5110(2) 0.3473(2) 0.0483(9) Uani 1 1 d . . . . .
C8 C 0.7527(3) 0.4564(2) 0.1377(2) 0.0465(9) Uani 1 1 d . . . . .
C40 C 0.8589(3) 0.27196(19) 0.3368(2) 0.0504(10) Uani 1 1 d . . . . .
C7 C 0.7333(3) 0.5225(2) 0.1228(2) 0.0503(9) Uani 1 1 d . . . . .
C28 C 0.8525(3) 0.5469(2) 0.3361(2) 0.0556(10) Uani 1 1 d . . . . .
C24 C 0.6773(4) 0.5444(2) 0.3598(3) 0.0616(11) Uani 1 1 d . . . . .
C6 C 0.7930(3) 0.5563(2) 0.0841(2) 0.0611(11) Uani 1 1 d . . . . .
H6 H 0.780429 0.600648 0.074999 0.073 Uiso 1 1 calc R U . . .
C4 C 0.8907(3) 0.4609(2) 0.0742(3) 0.0655(12) Uani 1 1 d . . . . .
H4 H 0.943602 0.440242 0.057391 0.079 Uiso 1 1 calc R U . . .
C30 C 0.9416(3) 0.5120(2) 0.3170(2) 0.0628(12) Uani 1 1 d . . . . .
H30A H 0.908946 0.485727 0.271975 0.075 Uiso 1 1 calc R U . . .
H30B H 0.989958 0.543697 0.304851 0.075 Uiso 1 1 calc R U . . .
C5 C 0.8695(3) 0.5258(2) 0.0594(3) 0.0684(13) Uani 1 1 d . . . . .
H5 H 0.907638 0.548878 0.032362 0.082 Uiso 1 1 calc R U . . .
C39 C 0.8000(3) 0.2381(2) 0.2722(2) 0.0543(10) Uani 1 1 d . . . . .
C9 C 0.6541(3) 0.5575(2) 0.1541(2) 0.0568(10) Uani 1 1 d . . . . .
H9A H 0.678317 0.552171 0.208869 0.068 Uiso 1 1 calc R U . . .
H9B H 0.656293 0.603683 0.143477 0.068 Uiso 1 1 calc R U . . .
C35 C 0.9416(3) 0.2409(2) 0.3944(3) 0.0624(11) Uani 1 1 d . . . . .
C10 C 0.4688(4) 0.5705(2) 0.1601(3) 0.0713(13) Uani 1 1 d . . . . .
H10A H 0.482670 0.616749 0.157256 0.086 Uiso 1 1 calc R U . . .
H10B H 0.491577 0.558519 0.213381 0.086 Uiso 1 1 calc R U . . .
C34 C 0.9985(4) 0.2736(2) 0.4677(3) 0.0701(13) Uani 1 1 d . . . . .
H34A H 0.946494 0.278139 0.495915 0.084 Uiso 1 1 calc R U . . .
H34B H 1.058241 0.245733 0.497124 0.084 Uiso 1 1 calc R U . . .
C20 C 0.6516(4) 0.3052(3) 0.4251(2) 0.0755(14) Uani 1 1 d . . . . .
H20A H 0.602609 0.319165 0.452882 0.091 Uiso 1 1 calc R U . . .
H20B H 0.722555 0.326335 0.447653 0.091 Uiso 1 1 calc R U . . .
C17 C 0.4213(4) 0.2956(2) 0.3443(3) 0.0696(13) Uani 1 1 d . . . . .
H17 H 0.445552 0.276076 0.391897 0.084 Uiso 1 1 calc R U . . .
C12 C 0.3077(4) 0.4936(3) 0.1451(3) 0.0761(14) Uani 1 1 d . . . . .
H12A H 0.333858 0.487206 0.199665 0.091 Uiso 1 1 calc R U . . .
H12B H 0.227502 0.492766 0.128473 0.091 Uiso 1 1 calc R U . . .
C13 C 0.3060(3) 0.3767(2) 0.1203(3) 0.0684(13) Uani 1 1 d . . . . .
H13A H 0.324621 0.345218 0.087362 0.082 Uiso 1 1 calc R U . . .
H13B H 0.225964 0.379224 0.105635 0.082 Uiso 1 1 calc R U . . .
C16 C 0.3099(4) 0.2973(3) 0.3026(3) 0.0816(16) Uani 1 1 d . . . . .
H16 H 0.258305 0.279261 0.322752 0.098 Uiso 1 1 calc R U . . .
C31 C 1.1004(4) 0.4402(2) 0.3566(3) 0.0750(14) Uani 1 1 d . . . . .
H31A H 1.141940 0.474799 0.342430 0.090 Uiso 1 1 calc R U . . .
H31B H 1.069712 0.412729 0.312383 0.090 Uiso 1 1 calc R U . . .
C11 C 0.3464(4) 0.5585(3) 0.1264(3) 0.0807(15) Uani 1 1 d . . . . .
H11A H 0.307294 0.592407 0.144023 0.097 Uiso 1 1 calc R U . . .
H11B H 0.326283 0.562397 0.071607 0.097 Uiso 1 1 calc R U . . .
C15 C 0.2756(4) 0.3247(3) 0.2333(3) 0.0728(14) Uani 1 1 d . . . . .
H15 H 0.200348 0.325043 0.206560 0.087 Uiso 1 1 calc R U . . .
C25 C 0.6783(4) 0.6107(2) 0.3626(3) 0.0820(16) Uani 1 1 d . . . . .
H25 H 0.619680 0.632772 0.371253 0.098 Uiso 1 1 calc R U . . .
C38 C 0.8229(4) 0.1739(2) 0.2626(3) 0.0734(13) Uani 1 1 d . . . . .
H38 H 0.782944 0.151199 0.219263 0.088 Uiso 1 1 calc R U . . .
C2 C 0.9472(4) 0.3342(3) 0.1237(4) 0.0932(18) Uani 1 1 d . . . . .
H2A H 1.010708 0.362275 0.144831 0.112 Uiso 1 1 calc R U . . .
H2B H 0.936412 0.328736 0.069944 0.112 Uiso 1 1 calc R U . . .
N7 N 0.4021(5) 0.2995(3) -0.0192(3) 0.1136(19) Uani 1 1 d . . . . .
C32 C 1.1780(4) 0.4003(3) 0.4188(3) 0.0811(16) Uani 1 1 d . . . . .
H32A H 1.192843 0.423658 0.466384 0.097 Uiso 1 1 calc R U . . .
H32B H 1.247557 0.395589 0.408335 0.097 Uiso 1 1 calc R U . . .
C26 C 0.7650(5) 0.6452(2) 0.3529(3) 0.0895(17) Uani 1 1 d . . . . .
H26 H 0.764989 0.690423 0.355688 0.107 Uiso 1 1 calc R U . . .
C1 C 0.9674(4) 0.2704(3) 0.1617(4) 0.0956(18) Uani 1 1 d . . . . .
H1A H 1.032021 0.250948 0.154664 0.143 Uiso 1 1 calc R U . . .
H1B H 0.978833 0.276056 0.215008 0.143 Uiso 1 1 calc R U . . .
H1C H 0.904718 0.242598 0.140303 0.143 Uiso 1 1 calc R U . . .
C27 C 0.8512(4) 0.6139(2) 0.3391(3) 0.0782(15) Uani 1 1 d . . . . .
H27 H 0.908930 0.637829 0.331707 0.094 Uiso 1 1 calc R U . . .
C21 C 0.6666(5) 0.2333(3) 0.4325(3) 0.103(2) Uani 1 1 d . . . . .
H21A H 0.696843 0.221949 0.485240 0.155 Uiso 1 1 calc R U . . .
H21B H 0.596300 0.212205 0.411174 0.155 Uiso 1 1 calc R U . . .
H21C H 0.716195 0.219371 0.405947 0.155 Uiso 1 1 calc R U . . .
C33 C 1.1349(4) 0.3335(3) 0.4279(3) 0.0809(15) Uani 1 1 d . . . . .
H33A H 1.108614 0.312215 0.378796 0.097 Uiso 1 1 calc R U . . .
H33B H 1.194393 0.307346 0.460717 0.097 Uiso 1 1 calc R U . . .
C37 C 0.9063(5) 0.1439(3) 0.3187(4) 0.0888(17) Uani 1 1 d . . . . .
H37 H 0.923862 0.100611 0.312948 0.107 Uiso 1 1 calc R U . . .
C36 C 0.9628(5) 0.1768(3) 0.3819(3) 0.0833(16) Uani 1 1 d . . . . .
H36 H 1.018690 0.155219 0.418821 0.100 Uiso 1 1 calc R U . . .
C41 C 0.6626(4) 0.2520(2) 0.1479(3) 0.0711(13) Uani 1 1 d . . . . .
H41A H 0.710900 0.224172 0.130110 0.085 Uiso 1 1 calc R U . . .
H41B H 0.639602 0.288247 0.112984 0.085 Uiso 1 1 calc R U . . .
N10 N 0.7731(6) 0.3966(3) 0.5779(4) 0.159(3) Uani 1 1 d . . . . .
C42 C 0.5637(4) 0.2142(3) 0.1506(4) 0.107(2) Uani 1 1 d . . . . .
H42A H 0.524488 0.198229 0.100711 0.160 Uiso 1 1 calc R U . . .
H42B H 0.587010 0.178189 0.184891 0.160 Uiso 1 1 calc R U . . .
H42C H 0.515918 0.242079 0.167815 0.160 Uiso 1 1 calc R U . . .
C23 C 0.5064(6) 0.5298(4) 0.3870(4) 0.125(2) Uani 1 1 d . . . . .
H23A H 0.466303 0.561357 0.349425 0.150 Uiso 1 1 calc R U . . .
H23B H 0.534412 0.551952 0.435506 0.150 Uiso 1 1 calc R U . . .
C22 C 0.4335(5) 0.4789(3) 0.3925(4) 0.121(3) Uani 1 1 d . . . . .
H22A H 0.373299 0.496876 0.406771 0.182 Uiso 1 1 calc R U . . .
H22B H 0.404955 0.457388 0.344309 0.182 Uiso 1 1 calc R U . . .
H22C H 0.472946 0.447999 0.430241 0.182 Uiso 1 1 calc R U . . .
H1N H 0.516(3) 0.5452(17) 0.075(2) 0.041(10) Uiso 1 1 d . . . . .
H2N H 0.326(3) 0.4480(19) 0.068(2) 0.038(12) Uiso 1 1 d . . . . .
H3N H 1.039(3) 0.496(2) 0.420(2) 0.053(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
Zn2 O6 1.995(3) . ?
Zn2 O2 1.998(3) . ?
Zn2 O5 2.006(3) . ?
Zn2 O1 2.025(3) . ?
Zn2 O8 2.300(4) . ?
Zn2 O4 2.379(3) . ?
Zn2 Zn1 3.1390(16) . ?
Zn1 O2 1.992(3) . ?
Zn1 N5 2.010(4) . ?
Zn1 N1 2.052(4) . ?
Zn1 O1 2.070(3) . ?
Zn1 N2 2.150(4) . ?
Zn3 O6 1.982(3) . ?
Zn3 N8 1.995(4) . ?
Zn3 N3 2.056(4) . ?
Zn3 O5 2.059(3) . ?
Zn3 N4 2.142(4) . ?
O2 C19 1.335(4) . ?
O5 C29 1.310(5) . ?
O6 C40 1.324(5) . ?
O1 C8 1.332(4) . ?
O4 C18 1.373(4) . ?
O4 C20 1.428(5) . ?
O3 C3 1.347(5) . ?
O3 C2 1.391(5) . ?
O8 C39 1.374(5) . ?
O8 C41 1.426(5) . ?
N3 C30 1.474(5) . ?
N3 C31 1.485(5) . ?
N3 H3N 0.92(4) . ?
O7 C23 1.371(6) . ?
O7 C24 1.377(5) . ?
N1 C10 1.480(5) . ?
N1 C9 1.486(5) . ?
N1 H1N 0.86(4) . ?
N2 C13 1.457(6) . ?
N2 C12 1.472(6) . ?
N2 H2N 0.72(4) . ?
N8 N9 1.144(5) . ?
N9 N10 1.148(6) . ?
N5 N6 1.179(6) . ?
C19 C18 1.386(6) . ?
C19 C14 1.393(5) . ?
N6 N7 1.156(6) . ?
C18 C17 1.363(5) . ?
N4 C34 1.463(6) . ?
N4 C33 1.472(5) . ?
N4 H4N 0.9800 . ?
C3 C4 1.386(6) . ?
C3 C8 1.399(5) . ?
C14 C15 1.394(6) . ?
C14 C13 1.491(6) . ?
C29 C24 1.394(6) . ?
C29 C28 1.402(6) . ?
C8 C7 1.391(6) . ?
C40 C39 1.384(6) . ?
C40 C35 1.395(6) . ?
C7 C6 1.385(5) . ?
C7 C9 1.498(5) . ?
C28 C27 1.376(7) . ?
C28 C30 1.477(6) . ?
C24 C25 1.360(6) . ?
C6 C5 1.355(6) . ?
C6 H6 0.9300 . ?
C4 C5 1.368(6) . ?
C4 H4 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C5 H5 0.9300 . ?
C39 C38 1.373(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C35 C36 1.376(7) . ?
C35 C34 1.485(6) . ?
C10 C11 1.506(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C20 C21 1.488(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C17 C16 1.386(6) . ?
C17 H17 0.9300 . ?
C12 C11 1.499(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C16 C15 1.343(7) . ?
C16 H16 0.9300 . ?
C31 C32 1.503(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C15 H15 0.9300 . ?
C25 C26 1.370(7) . ?
C25 H25 0.9300 . ?
C38 C37 1.375(7) . ?
C38 H38 0.9300 . ?
C2 C1 1.470(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C32 C33 1.505(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C26 C27 1.364(8) . ?
C26 H26 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C27 H27 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C37 C36 1.348(7) . ?
C37 H37 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.493(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C23 C22 1.423(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
O6 Zn2 O2 150.36(11) . . ?
O6 Zn2 O5 76.59(12) . . ?
O2 Zn2 O5 119.80(11) . . ?
O6 Zn2 O1 126.41(11) . . ?
O2 Zn2 O1 77.94(10) . . ?
O5 Zn2 O1 99.19(13) . . ?
O6 Zn2 O8 71.88(11) . . ?
O2 Zn2 O8 91.86(11) . . ?
O5 Zn2 O8 147.62(10) . . ?
O1 Zn2 O8 93.63(13) . . ?
O6 Zn2 O4 83.25(12) . . ?
O2 Zn2 O4 71.48(11) . . ?
O5 Zn2 O4 94.84(12) . . ?
O1 Zn2 O4 149.39(10) . . ?
O8 Zn2 O4 88.73(12) . . ?
O6 Zn2 Zn1 164.74(8) . . ?
O2 Zn2 Zn1 38.04(7) . . ?
O5 Zn2 Zn1 110.37(10) . . ?
O1 Zn2 Zn1 40.48(7) . . ?
O8 Zn2 Zn1 98.68(9) . . ?
O4 Zn2 Zn1 109.01(8) . . ?
O2 Zn1 N5 118.38(16) . . ?
O2 Zn1 N1 129.01(13) . . ?
N5 Zn1 N1 112.36(16) . . ?
O2 Zn1 O1 77.04(10) . . ?
N5 Zn1 O1 97.95(13) . . ?
N1 Zn1 O1 91.80(12) . . ?
O2 Zn1 N2 88.57(14) . . ?
N5 Zn1 N2 94.47(16) . . ?
N1 Zn1 N2 92.37(15) . . ?
O1 Zn1 N2 164.26(14) . . ?
O2 Zn1 Zn2 38.18(7) . . ?
N5 Zn1 Zn2 118.15(13) . . ?
N1 Zn1 Zn2 110.94(10) . . ?
O1 Zn1 Zn2 39.43(7) . . ?
N2 Zn1 Zn2 125.32(12) . . ?
O6 Zn3 N8 125.23(14) . . ?
O6 Zn3 N3 120.19(14) . . ?
N8 Zn3 N3 114.34(15) . . ?
O6 Zn3 O5 75.69(12) . . ?
N8 Zn3 O5 97.73(14) . . ?
N3 Zn3 O5 92.63(13) . . ?
O6 Zn3 N4 89.02(14) . . ?
N8 Zn3 N4 92.35(16) . . ?
N3 Zn3 N4 93.75(15) . . ?
O5 Zn3 N4 164.64(13) . . ?
C19 O2 Zn1 131.1(2) . . ?
C19 O2 Zn2 124.2(2) . . ?
Zn1 O2 Zn2 103.78(11) . . ?
C29 O5 Zn2 137.5(2) . . ?
C29 O5 Zn3 115.5(2) . . ?
Zn2 O5 Zn3 102.03(12) . . ?
C40 O6 Zn3 131.3(2) . . ?
C40 O6 Zn2 123.4(2) . . ?
Zn3 O6 Zn2 105.23(13) . . ?
C8 O1 Zn2 144.0(2) . . ?
C8 O1 Zn1 114.7(2) . . ?
Zn2 O1 Zn1 100.09(10) . . ?
C18 O4 C20 119.3(3) . . ?
C18 O4 Zn2 112.1(2) . . ?
C20 O4 Zn2 128.1(2) . . ?
C3 O3 C2 117.3(4) . . ?
C39 O8 C41 120.6(4) . . ?
C39 O8 Zn2 113.0(2) . . ?
C41 O8 Zn2 126.4(3) . . ?
C30 N3 C31 109.8(3) . . ?
C30 N3 Zn3 111.4(2) . . ?
C31 N3 Zn3 115.2(3) . . ?
C30 N3 H3N 107(2) . . ?
C31 N3 H3N 108(2) . . ?
Zn3 N3 H3N 105(2) . . ?
C23 O7 C24 122.0(4) . . ?
C10 N1 C9 108.8(3) . . ?
C10 N1 Zn1 114.5(3) . . ?
C9 N1 Zn1 113.2(3) . . ?
C10 N1 H1N 107(2) . . ?
C9 N1 H1N 106(2) . . ?
Zn1 N1 H1N 106(2) . . ?
C13 N2 C12 112.8(4) . . ?
C13 N2 Zn1 110.4(3) . . ?
C12 N2 Zn1 118.0(3) . . ?
C13 N2 H2N 108(3) . . ?
C12 N2 H2N 103(3) . . ?
Zn1 N2 H2N 103(3) . . ?
N9 N8 Zn3 135.8(3) . . ?
N8 N9 N10 175.7(5) . . ?
N6 N5 Zn1 122.5(3) . . ?
O2 C19 C18 119.0(3) . . ?
O2 C19 C14 121.9(4) . . ?
C18 C19 C14 119.1(3) . . ?
N7 N6 N5 177.0(5) . . ?
C17 C18 O4 124.4(4) . . ?
C17 C18 C19 122.5(4) . . ?
O4 C18 C19 113.1(3) . . ?
C34 N4 C33 111.5(4) . . ?
C34 N4 Zn3 108.9(2) . . ?
C33 N4 Zn3 119.1(3) . . ?
C34 N4 H4N 105.4 . . ?
C33 N4 H4N 105.4 . . ?
Zn3 N4 H4N 105.4 . . ?
O3 C3 C4 124.3(4) . . ?
O3 C3 C8 116.0(3) . . ?
C4 C3 C8 119.7(4) . . ?
C19 C14 C15 117.5(4) . . ?
C19 C14 C13 123.0(3) . . ?
C15 C14 C13 119.2(4) . . ?
O5 C29 C24 121.1(4) . . ?
O5 C29 C28 120.0(4) . . ?
C24 C29 C28 118.9(4) . . ?
O1 C8 C7 119.8(3) . . ?
O1 C8 C3 121.5(4) . . ?
C7 C8 C3 118.6(4) . . ?
O6 C40 C39 117.7(4) . . ?
O6 C40 C35 121.9(4) . . ?
C39 C40 C35 120.4(4) . . ?
C6 C7 C8 120.0(4) . . ?
C6 C7 C9 120.6(4) . . ?
C8 C7 C9 119.2(4) . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 C30 120.9(4) . . ?
C29 C28 C30 119.1(4) . . ?
C25 C24 O7 125.2(4) . . ?
C25 C24 C29 119.9(5) . . ?
O7 C24 C29 114.8(4) . . ?
C5 C6 C7 121.0(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N3 C30 C28 113.5(3) . . ?
N3 C30 H30A 108.9 . . ?
C28 C30 H30A 108.9 . . ?
N3 C30 H30B 108.9 . . ?
C28 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C38 C39 O8 126.3(4) . . ?
C38 C39 C40 120.9(4) . . ?
O8 C39 C40 112.8(4) . . ?
N1 C9 C7 113.8(3) . . ?
N1 C9 H9A 108.8 . . ?
C7 C9 H9A 108.8 . . ?
N1 C9 H9B 108.8 . . ?
C7 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C36 C35 C40 116.7(5) . . ?
C36 C35 C34 121.4(4) . . ?
C40 C35 C34 121.8(4) . . ?
N1 C10 C11 114.6(4) . . ?
N1 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
N1 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N4 C34 C35 114.8(4) . . ?
N4 C34 H34A 108.6 . . ?
C35 C34 H34A 108.6 . . ?
N4 C34 H34B 108.6 . . ?
C35 C34 H34B 108.6 . . ?
H34A C34 H34B 107.5 . . ?
O4 C20 C21 112.2(4) . . ?
O4 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
O4 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C18 C17 C16 117.9(5) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
N2 C12 C11 111.2(4) . . ?
N2 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
N2 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N2 C13 C14 114.4(4) . . ?
N2 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N2 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C15 C16 C17 120.7(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
N3 C31 C32 113.3(4) . . ?
N3 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
N3 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C12 C11 C10 114.9(4) . . ?
C12 C11 H11A 108.5 . . ?
C10 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C10 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C16 C15 C14 122.3(4) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C24 C25 C26 120.6(5) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C39 C38 C37 118.5(5) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
O3 C2 C1 109.7(4) . . ?
O3 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
O3 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C31 C32 C33 114.1(4) . . ?
C31 C32 H32A 108.7 . . ?
C33 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
C33 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C27 C26 C25 120.8(5) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C26 C27 C28 119.9(5) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C33 C32 110.7(4) . . ?
N4 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C36 C37 C38 120.4(5) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C36 C35 123.1(5) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
O8 C41 C42 109.2(4) . . ?
O8 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
O8 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O7 C23 C22 110.6(6) . . ?
O7 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
O7 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         0.630
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.123

####################################################################### 
# 
# 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 1901631'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay'
;Jadavpur University kolkata
India
;
_audit_update_record             
;
2019-03-08 deposited with the CCDC.	2019-05-27 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         'C44 H56 N6 O8 S2 Zn3'
_chemical_formula_sum            'C44 H56 N6 O8 S2 Zn3'
_chemical_formula_weight         1057.24

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.4208(9)
_cell_length_b                   23.0367(19)
_cell_length_c                   18.5090(15)
_cell_angle_alpha                90
_cell_angle_beta                 94.515(3)
_cell_angle_gamma                90
_cell_volume                     4854.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      27.311

_exptl_crystal_description       neddle
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             2192.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.612
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3662
_exptl_absorpt_correction_T_max  0.7452
_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 APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83369
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.208
_diffrn_reflns_theta_max         27.311
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5475
_reflns_number_gt                3955
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.0624P)²+3.1265P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5404
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_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
C2 C 0.8908(13) 0.3849(8) 0.6019(9) 0.165(7) Uani 0.478(16) 1 d . . P A 1
H2A H 0.854178 0.396008 0.555523 0.247 Uiso 0.478(16) 1 calc R U P A 1
H2B H 0.924913 0.346970 0.598398 0.247 Uiso 0.478(16) 1 calc R U P A 1
H2C H 0.951073 0.412336 0.616871 0.247 Uiso 0.478(16) 1 calc R U P A 1
C1 C 0.8069(13) 0.3837(5) 0.6526(10) 0.142(6) Uani 0.478(16) 1 d . . P A 1
H1A H 0.731994 0.385051 0.624100 0.170 Uiso 0.478(16) 1 calc R U P A 1
H1B H 0.812552 0.345108 0.673428 0.170 Uiso 0.478(16) 1 calc R U P A 1
C2A C 0.917(2) 0.3775(11) 0.6520(18) 0.215(10) Uiso 0.522(16) 1 d . . P A 2
H2A1 H 0.876824 0.395915 0.610603 0.323 Uiso 0.522(16) 1 calc R U P A 2
H2A2 H 0.895797 0.337218 0.652759 0.323 Uiso 0.522(16) 1 calc R U P A 2
H2A3 H 1.000362 0.380922 0.649019 0.323 Uiso 0.522(16) 1 calc R U P A 2
C1A C 0.895(2) 0.3962(10) 0.6959(12) 0.217(9) Uiso 0.522(16) 1 d . . P A 2
H1A1 H 0.953232 0.426528 0.705472 0.261 Uiso 0.522(16) 1 calc R U P A 2
H1A2 H 0.911341 0.367462 0.733688 0.261 Uiso 0.522(16) 1 calc R U P A 2
Zn2 Zn 0.500000 0.37283(2) 0.750000 0.06231(15) Uani 1 2 d S T P . .
Zn1 Zn 0.43022(3) 0.41965(2) 0.59304(2) 0.06723(14) Uani 1 1 d . . . . .
S1 S 0.66151(13) 0.31457(6) 0.45048(7) 0.1207(4) Uani 1 1 d . . . . .
O2 O 0.39848(19) 0.35456(9) 0.66111(10) 0.0707(5) Uani 1 1 d . . . . .
O1 O 0.55678(19) 0.43129(9) 0.67747(11) 0.0678(5) Uani 1 1 d . . . . .
O4 O 0.3749(2) 0.29861(10) 0.78002(12) 0.0839(6) Uani 1 1 d . . . . .
N1 N 0.3828(3) 0.50692(13) 0.59377(15) 0.0768(7) Uani 1 1 d . . . . .
N3 N 0.5388(3) 0.39875(13) 0.51720(14) 0.0810(8) Uani 1 1 d . . . . .
C19 C 0.3084(3) 0.31709(13) 0.66079(17) 0.0716(8) Uani 1 1 d . . . . .
O3 O 0.7935(3) 0.42039(18) 0.7109(2) 0.1253(11) Uani 1 1 d . . . . .
C9 C 0.4468(4) 0.53925(15) 0.65349(17) 0.0888(11) Uani 1 1 d . . . . .
H9A H 0.418364 0.526561 0.698915 0.107 Uiso 1 1 calc R U . . .
H9B H 0.428122 0.580150 0.647812 0.107 Uiso 1 1 calc R U . . .
C15 C 0.1379(4) 0.26967(19) 0.6045(3) 0.1030(13) Uani 1 1 d . . . . .
H15 H 0.085610 0.263368 0.564199 0.124 Uiso 1 1 calc R U . . .
C22 C 0.5891(3) 0.36323(15) 0.48985(16) 0.0704(7) Uani 1 1 d . . . . .
C7 C 0.5771(4) 0.53254(14) 0.65835(15) 0.0803(9) Uani 1 1 d . . . . .
N2 N 0.2751(3) 0.39589(16) 0.52654(16) 0.0917(9) Uani 1 1 d . . . . .
H2 H 0.292429 0.405579 0.476939 0.110 Uiso 1 1 calc R U . . .
C14 C 0.2330(3) 0.30732(16) 0.5988(2) 0.0843(9) Uani 1 1 d . . . . .
C18 C 0.2916(3) 0.28674(13) 0.7245(2) 0.0776(9) Uani 1 1 d . . . . .
C12 C 0.1658(4) 0.4268(2) 0.5380(3) 0.1157(15) Uani 1 1 d . . . . .
H12A H 0.140465 0.416587 0.585126 0.139 Uiso 1 1 calc R U . . .
H12B H 0.105094 0.414664 0.501533 0.139 Uiso 1 1 calc R U . . .
C4 C 0.8181(5) 0.5222(3) 0.6855(3) 0.1223(17) Uani 1 1 d . . . . .
H4 H 0.898928 0.519161 0.695402 0.147 Uiso 1 1 calc R U . . .
C11 C 0.1809(4) 0.4921(2) 0.5339(3) 0.1171(15) Uani 1 1 d . . . . .
H11A H 0.216009 0.501399 0.489283 0.141 Uiso 1 1 calc R U . . .
H11B H 0.103796 0.509992 0.531488 0.141 Uiso 1 1 calc R U . . .
C20 C 0.3754(4) 0.2684(2) 0.8482(2) 0.1055(13) Uani 1 1 d . . . . .
H20A H 0.295136 0.263628 0.860883 0.127 Uiso 1 1 calc R U . . .
H20B H 0.416880 0.291621 0.885688 0.127 Uiso 1 1 calc R U . . .
C17 C 0.1981(4) 0.24917(16) 0.7282(3) 0.0980(12) Uani 1 1 d . . . . .
H17 H 0.187677 0.228924 0.770710 0.118 Uiso 1 1 calc R U . . .
C13 C 0.2604(4) 0.3321(2) 0.5268(2) 0.1014(12) Uani 1 1 d . . . . .
H13A H 0.331918 0.314351 0.512450 0.122 Uiso 1 1 calc R U . . .
H13B H 0.197456 0.321807 0.490855 0.122 Uiso 1 1 calc R U . . .
C21 C 0.4322(5) 0.2104(2) 0.8457(3) 0.148(2) Uani 1 1 d . . . . .
H21A H 0.430584 0.191810 0.892040 0.222 Uiso 1 1 calc R U . . .
H21B H 0.390409 0.186937 0.809303 0.222 Uiso 1 1 calc R U . . .
H21C H 0.512109 0.214920 0.834100 0.222 Uiso 1 1 calc R U . . .
C6 C 0.6513(6) 0.58044(18) 0.6547(2) 0.1094(16) Uani 1 1 d . . . . .
H6 H 0.619287 0.616707 0.643134 0.131 Uiso 1 1 calc R U . . .
C3 C 0.7475(4) 0.47286(19) 0.68883(19) 0.0896(10) Uani 1 1 d . . . . .
C10 C 0.2554(4) 0.51833(19) 0.5965(3) 0.1056(13) Uani 1 1 d . . . . .
H10A H 0.242564 0.559957 0.596767 0.127 Uiso 1 1 calc R U . . .
H10B H 0.230053 0.502856 0.641492 0.127 Uiso 1 1 calc R U . . .
C8 C 0.6264(3) 0.47760(14) 0.67487(15) 0.0703(8) Uani 1 1 d . . . . .
C5 C 0.7686(7) 0.5749(3) 0.6677(3) 0.135(2) Uani 1 1 d . . . . .
H5 H 0.816475 0.607348 0.664575 0.162 Uiso 1 1 calc R U . . .
C16 C 0.1202(4) 0.24211(18) 0.6678(3) 0.1092(14) Uani 1 1 d . . . . .
H16 H 0.054930 0.218270 0.670416 0.131 Uiso 1 1 calc R U . . .
H1N H 0.400(3) 0.5212(16) 0.556(2) 0.086(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
C2 C1 1.393(18) . ?
C1 O3 1.388(17) . ?
C2A C1A 0.97(3) . ?
C1A O3 1.34(2) . ?
Zn2 O2 1.982(2) 2_656 ?
Zn2 O2 1.982(2) . ?
Zn2 O1 2.0429(19) . ?
Zn2 O1 2.0429(19) 2_656 ?
Zn2 O4 2.324(2) 2_656 ?
Zn2 O4 2.324(2) . ?
Zn2 Zn1 3.1422(4) 2_656 ?
Zn2 Zn1 3.1422(4) . ?
Zn1 N3 2.003(3) . ?
Zn1 O2 2.010(2) . ?
Zn1 O1 2.061(2) . ?
Zn1 N1 2.082(3) . ?
Zn1 N2 2.147(3) . ?
S1 C22 1.602(3) . ?
O2 C19 1.343(4) . ?
O1 C8 1.333(4) . ?
O4 C18 1.373(4) . ?
O4 C20 1.441(4) . ?
N1 C9 1.478(5) . ?
N1 C10 1.484(5) . ?
N3 C22 1.141(4) . ?
C19 C18 1.397(5) . ?
C19 C14 1.398(5) . ?
O3 C3 1.368(5) . ?
C9 C7 1.491(6) . ?
C15 C16 1.361(6) . ?
C15 C14 1.401(6) . ?
C7 C6 1.396(6) . ?
C7 C8 1.409(5) . ?
N2 C12 1.467(5) . ?
N2 C13 1.478(5) . ?
C14 C13 1.504(6) . ?
C18 C17 1.380(5) . ?
C12 C11 1.515(7) . ?
C4 C5 1.370(8) . ?
C4 C3 1.397(6) . ?
C11 C10 1.510(7) . ?
C20 C21 1.488(7) . ?
C17 C16 1.383(6) . ?
C6 C5 1.349(8) . ?
C3 C8 1.392(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 C1 C2 129.5(13) . . ?
C2A C1A O3 130(3) . . ?
O2 Zn2 O2 155.47(13) 2_656 . ?
O2 Zn2 O1 119.36(9) 2_656 . ?
O2 Zn2 O1 77.86(8) . . ?
O2 Zn2 O1 77.86(8) 2_656 2_656 ?
O2 Zn2 O1 119.36(9) . 2_656 ?
O1 Zn2 O1 97.51(12) . 2_656 ?
O2 Zn2 O4 73.24(8) 2_656 2_656 ?
O2 Zn2 O4 88.61(9) . 2_656 ?
O1 Zn2 O4 95.45(8) . 2_656 ?
O1 Zn2 O4 151.07(9) 2_656 2_656 ?
O2 Zn2 O4 88.61(9) 2_656 . ?
O2 Zn2 O4 73.24(8) . . ?
O1 Zn2 O4 151.07(9) . . ?
O1 Zn2 O4 95.45(9) 2_656 . ?
O4 Zn2 O4 85.24(13) 2_656 . ?
O2 Zn2 Zn1 38.39(6) 2_656 2_656 ?
O2 Zn2 Zn1 158.38(6) . 2_656 ?
O1 Zn2 Zn1 108.10(6) . 2_656 ?
O1 Zn2 Zn1 40.25(6) 2_656 2_656 ?
O4 Zn2 Zn1 110.96(6) 2_656 2_656 ?
O4 Zn2 Zn1 98.48(6) . 2_656 ?
O2 Zn2 Zn1 158.38(6) 2_656 . ?
O2 Zn2 Zn1 38.39(6) . . ?
O1 Zn2 Zn1 40.25(6) . . ?
O1 Zn2 Zn1 108.10(6) 2_656 . ?
O4 Zn2 Zn1 98.48(6) 2_656 . ?
O4 Zn2 Zn1 110.96(6) . . ?
Zn1 Zn2 Zn1 139.85(2) 2_656 . ?
N3 Zn1 O2 114.34(10) . . ?
N3 Zn1 O1 97.29(11) . . ?
O2 Zn1 O1 76.83(8) . . ?
N3 Zn1 N1 114.33(11) . . ?
O2 Zn1 N1 131.04(10) . . ?
O1 Zn1 N1 92.09(10) . . ?
N3 Zn1 N2 93.73(12) . . ?
O2 Zn1 N2 89.30(11) . . ?
O1 Zn1 N2 164.94(10) . . ?
N1 Zn1 N2 92.68(13) . . ?
N3 Zn1 Zn2 116.07(8) . . ?
O2 Zn1 Zn2 37.77(6) . . ?
O1 Zn1 Zn2 39.82(5) . . ?
N1 Zn1 Zn2 111.87(8) . . ?
N2 Zn1 Zn2 125.48(9) . . ?
C19 O2 Zn2 122.56(19) . . ?
C19 O2 Zn1 130.8(2) . . ?
Zn2 O2 Zn1 103.85(9) . . ?
C8 O1 Zn2 140.54(18) . . ?
C8 O1 Zn1 117.46(17) . . ?
Zn2 O1 Zn1 99.93(9) . . ?
C18 O4 C20 121.0(3) . . ?
C18 O4 Zn2 111.75(18) . . ?
C20 O4 Zn2 127.2(2) . . ?
C9 N1 C10 108.3(3) . . ?
C9 N1 Zn1 112.2(2) . . ?
C10 N1 Zn1 115.3(3) . . ?
C22 N3 Zn1 147.6(3) . . ?
O2 C19 C18 118.3(3) . . ?
O2 C19 C14 121.9(3) . . ?
C18 C19 C14 119.7(3) . . ?
C1 O3 C3 111.6(7) . . ?
C3 O3 C1A 128.8(10) . . ?
N1 C9 C7 115.2(3) . . ?
C16 C15 C14 121.5(4) . . ?
N3 C22 S1 178.6(3) . . ?
C6 C7 C8 119.1(4) . . ?
C6 C7 C9 121.4(4) . . ?
C8 C7 C9 119.1(3) . . ?
C12 N2 C13 112.5(4) . . ?
C12 N2 Zn1 117.8(3) . . ?
C13 N2 Zn1 109.9(2) . . ?
C19 C14 C15 117.9(4) . . ?
C19 C14 C13 120.6(3) . . ?
C15 C14 C13 121.3(4) . . ?
O4 C18 C17 125.5(4) . . ?
O4 C18 C19 113.5(3) . . ?
C17 C18 C19 121.0(4) . . ?
N2 C12 C11 111.9(4) . . ?
C5 C4 C3 120.3(5) . . ?
C10 C11 C12 114.7(4) . . ?
O4 C20 C21 112.2(4) . . ?
C18 C17 C16 118.9(4) . . ?
N2 C13 C14 114.4(3) . . ?
C5 C6 C7 121.0(5) . . ?
O3 C3 C8 118.5(3) . . ?
O3 C3 C4 121.5(4) . . ?
C8 C3 C4 119.8(4) . . ?
N1 C10 C11 113.4(3) . . ?
O1 C8 C3 121.1(3) . . ?
O1 C8 C7 119.8(3) . . ?
C3 C8 C7 119.0(3) . . ?
C6 C5 C4 120.8(4) . . ?
C15 C16 C17 120.7(4) . . ?

_refine_diff_density_max         0.517
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1901632'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay'
;Jadavpur University kolkata
India
;
_audit_update_record             
;
2019-03-08 deposited with the CCDC.	2019-05-27 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         'C44 H56 N6 O8 S2 Zn3'
_chemical_formula_sum            'C44 H56 N6 O8 S2 Zn3'
_chemical_formula_weight         1057.24

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'
Br Br -0.2901 2.4595 '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'
S S 0.1246 0.1234 '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'
H H 0.0000 0.0000 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.067(11)
_cell_length_b                   19.975(18)
_cell_length_c                   19.078(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.45(2)
_cell_angle_gamma                90
_cell_volume                     4980(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      24.996

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             2192.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.571
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3662
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34573
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.882
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8705
_reflns_number_gt                6401
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.0620P)²+3.6500P] 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         8705
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
Zn1 Zn 0.37886(3) 0.55310(2) 0.40196(2) 0.04911(14) Uani 1 1 d . . . . .
Zn2 Zn 0.38669(3) 0.62005(2) 0.25095(2) 0.05033(14) Uani 1 1 d . . . . .
Zn3 Zn 0.49236(4) 0.59408(2) 0.10556(2) 0.05779(15) Uani 1 1 d . . . . .
S1 S 0.44696(17) 0.72296(8) 0.55857(9) 0.1211(7) Uani 1 1 d . . . . .
S2 S 0.2677(2) 0.67638(15) -0.05446(12) 0.1948(14) Uani 1 1 d . . . . .
O1 O 0.48091(18) 0.57703(13) 0.32367(13) 0.0510(6) Uani 1 1 d . . . . .
O2 O 0.29466(19) 0.60534(14) 0.33304(14) 0.0585(7) Uani 1 1 d . . . . .
O6 O 0.4546(2) 0.66985(13) 0.17278(13) 0.0549(7) Uani 1 1 d . . . . .
O8 O 0.4224(2) 0.72769(13) 0.29361(14) 0.0633(7) Uani 1 1 d . . . . .
C28 C 0.3732(3) 0.4836(2) 0.1700(2) 0.0578(10) Uani 1 1 d . . . . .
C36 C 0.5656(3) 0.7581(2) 0.1338(2) 0.0608(11) Uani 1 1 d . . . . .
C4 C 0.7698(3) 0.4951(2) 0.3489(2) 0.0657(12) Uani 1 1 d . . . . .
H4 H 0.834409 0.477122 0.357375 0.079 Uiso 1 1 calc R U . . .
C3 C 0.7603(3) 0.5617(2) 0.3293(2) 0.0587(10) Uani 1 1 d . . . . .
H3 H 0.818421 0.587738 0.322684 0.070 Uiso 1 1 calc R U . . .
C9 C 0.3203(3) 0.4103(2) 0.3756(2) 0.0622(11) Uani 1 1 d . . . . .
H9A H 0.343010 0.364418 0.369739 0.075 Uiso 1 1 calc R U . . .
H9B H 0.294170 0.425415 0.330627 0.075 Uiso 1 1 calc R U . . .
C19 C 0.1613(3) 0.6615(2) 0.2747(3) 0.0642(11) Uani 1 1 d . . . . .
C27 C 0.4490(4) 0.4373(2) 0.1536(2) 0.0638(11) Uani 1 1 d . . . . .
C39 C 0.5383(4) 0.8195(2) 0.2648(3) 0.0710(12) Uani 1 1 d . . . . .
H39 H 0.528848 0.840362 0.307784 0.085 Uiso 1 1 calc R U . . .
C5 C 0.6836(3) 0.4551(2) 0.3559(2) 0.0622(11) Uani 1 1 d . . . . .
H5 H 0.690899 0.410208 0.367767 0.075 Uiso 1 1 calc R U . . .
N4 N 0.6068(3) 0.6568(2) 0.0602(2) 0.0729(10) Uani 1 1 d . . . . .
H4A H 0.608901 0.644615 0.010456 0.088 Uiso 1 1 calc R U . . .
N3 N 0.5929(3) 0.51212(17) 0.10727(17) 0.0609(9) Uani 1 1 d . . . . .
H3A H 0.593047 0.492851 0.060025 0.073 Uiso 1 1 calc R U . . .
C7 C 0.5749(3) 0.55033(19) 0.32919(18) 0.0471(9) Uani 1 1 d . . . . .
C43 C 0.4427(4) 0.6546(2) 0.5135(2) 0.0653(11) Uani 1 1 d . . . . .
C40 C 0.4888(3) 0.76061(19) 0.2494(2) 0.0566(10) Uani 1 1 d . . . . .
C20 C 0.1994(3) 0.6296(2) 0.3353(2) 0.0567(10) Uani 1 1 d . . . . .
C41 C 0.5024(3) 0.72855(19) 0.1845(2) 0.0544(10) Uani 1 1 d . . . . .
N6 N 0.4016(3) 0.5981(2) 0.0200(2) 0.0768(11) Uani 1 1 d . . . . .
C6 C 0.5854(3) 0.48206(19) 0.34525(19) 0.0504(9) Uani 1 1 d . . . . .
C2 C 0.6633(3) 0.5897(2) 0.3196(2) 0.0520(9) Uani 1 1 d . . . . .
N2 N 0.2379(3) 0.53388(18) 0.45737(18) 0.0624(9) Uani 1 1 d . . . . .
H2 H 0.258055 0.521594 0.505258 0.075 Uiso 1 1 calc R U . . .
O7 O 0.2037(3) 0.50999(17) 0.20032(19) 0.0819(9) Uani 1 1 d . . . . .
N5 N 0.4407(3) 0.60521(19) 0.48206(19) 0.0638(9) Uani 1 1 d . . . . .
N1 N 0.4116(2) 0.45206(15) 0.39420(15) 0.0503(7) Uani 1 1 d . . . . .
H1 H 0.437119 0.436997 0.439986 0.060 Uiso 1 1 calc R U . . .
O5 O 0.3972(2) 0.54876(13) 0.17642(14) 0.0610(7) Uani 1 1 d . . . . .
O3 O 0.6453(2) 0.65441(15) 0.30008(17) 0.0704(8) Uani 1 1 d . . . . .
O4 O 0.2294(2) 0.66348(15) 0.22068(16) 0.0706(8) Uani 1 1 d . . . . .
C32 C 0.8673(4) 0.5836(4) 0.1067(4) 0.111(2) Uani 1 1 d . . . . .
H32A H 0.866650 0.599366 0.154195 0.166 Uiso 1 1 calc R U . . .
H32B H 0.898594 0.540155 0.105072 0.166 Uiso 1 1 calc R U . . .
H32C H 0.905482 0.614178 0.078220 0.166 Uiso 1 1 calc R U . . .
C22 C 0.1007(4) 0.4934(3) 0.2085(4) 0.109(2) Uani 1 1 d . . . . .
H22A H 0.062902 0.532554 0.221678 0.164 Uiso 1 1 calc R U . . .
H22B H 0.073928 0.476225 0.165022 0.164 Uiso 1 1 calc R U . . .
H22C H 0.094322 0.459907 0.244283 0.164 Uiso 1 1 calc R U . . .
C42 C 0.4297(4) 0.7430(2) 0.3669(2) 0.0774(14) Uani 1 1 d . . . . .
H42A H 0.380086 0.717188 0.392067 0.116 Uiso 1 1 calc R U . . .
H42B H 0.497136 0.732160 0.383772 0.116 Uiso 1 1 calc R U . . .
H42C H 0.416886 0.789804 0.373927 0.116 Uiso 1 1 calc R U . . .
C16 C 0.0408(4) 0.6536(3) 0.3933(3) 0.0871(16) Uani 1 1 d . . . . .
H16 H -0.000516 0.650868 0.432612 0.104 Uiso 1 1 calc R U . . .
C26 C 0.4236(5) 0.3699(2) 0.1458(3) 0.0821(15) Uani 1 1 d . . . . .
H26 H 0.473927 0.339325 0.133310 0.099 Uiso 1 1 calc R U . . .
C21 C 0.1953(5) 0.6813(4) 0.1513(3) 0.117(2) Uani 1 1 d . . . . .
H21A H 0.252231 0.680289 0.119856 0.176 Uiso 1 1 calc R U . . .
H21B H 0.144256 0.649901 0.135738 0.176 Uiso 1 1 calc R U . . .
H21C H 0.166456 0.725471 0.151999 0.176 Uiso 1 1 calc R U . . .
C24 C 0.2489(5) 0.3939(3) 0.1752(3) 0.0857(16) Uani 1 1 d . . . . .
H24 H 0.182623 0.379030 0.183398 0.103 Uiso 1 1 calc R U . . .
C44 C 0.3442(5) 0.6310(3) -0.0105(3) 0.0903(16) Uani 1 1 d . . . . .
C33 C 0.7588(5) 0.5539(3) 0.0036(3) 0.0998(18) Uani 1 1 d . . . . .
H33A H 0.793813 0.585965 -0.025082 0.150 Uiso 1 1 calc R U . . .
H33B H 0.794159 0.511854 0.001959 0.150 Uiso 1 1 calc R U . . .
H33C H 0.690110 0.548222 -0.013563 0.150 Uiso 1 1 calc R U . . .
C34 C 0.7089(4) 0.6498(3) 0.0854(3) 0.0874(15) Uani 1 1 d . . . . .
H34A H 0.710554 0.662427 0.134528 0.105 Uiso 1 1 calc R U . . .
H34B H 0.751960 0.681114 0.060379 0.105 Uiso 1 1 calc R U . . .
C25 C 0.3256(5) 0.3482(3) 0.1563(3) 0.0912(17) Uani 1 1 d . . . . .
H25 H 0.309752 0.303100 0.150906 0.109 Uiso 1 1 calc R U . . .
C31 C 0.7562(4) 0.5789(3) 0.0785(3) 0.0744(13) Uani 1 1 d . . . . .
C12 C 0.1523(4) 0.3590(3) 0.4010(3) 0.0856(15) Uani 1 1 d . . . . .
H12A H 0.183557 0.315600 0.398250 0.128 Uiso 1 1 calc R U . . .
H12B H 0.095712 0.357347 0.432733 0.128 Uiso 1 1 calc R U . . .
H12C H 0.128166 0.372064 0.355316 0.128 Uiso 1 1 calc R U . . .
C17 C 0.0053(4) 0.6853(3) 0.3348(4) 0.103(2) Uani 1 1 d . . . . .
H17 H -0.059350 0.704685 0.335288 0.123 Uiso 1 1 calc R U . . .
C14 C 0.1790(4) 0.5973(2) 0.4634(3) 0.0736(13) Uani 1 1 d . . . . .
H14A H 0.222616 0.630731 0.485174 0.088 Uiso 1 1 calc R U . . .
H14B H 0.121620 0.589683 0.494296 0.088 Uiso 1 1 calc R U . . .
C11 C 0.2686(4) 0.3871(3) 0.4999(2) 0.0821(15) Uani 1 1 d . . . . .
H11A H 0.303004 0.344865 0.495466 0.123 Uiso 1 1 calc R U . . .
H11B H 0.315013 0.419608 0.519198 0.123 Uiso 1 1 calc R U . . .
H11C H 0.210958 0.382176 0.530350 0.123 Uiso 1 1 calc R U . . .
C18 C 0.0638(3) 0.6892(2) 0.2744(3) 0.0848(16) Uani 1 1 d . . . . .
H18 H 0.038042 0.710048 0.234427 0.102 Uiso 1 1 calc R U . . .
C38 C 0.6031(4) 0.8474(2) 0.2150(3) 0.0801(14) Uani 1 1 d . . . . .
H38 H 0.638350 0.886624 0.225482 0.096 Uiso 1 1 calc R U . . .
C8 C 0.4936(3) 0.4385(2) 0.3411(2) 0.0565(10) Uani 1 1 d . . . . .
H8A H 0.515522 0.392325 0.346385 0.068 Uiso 1 1 calc R U . . .
H8B H 0.463652 0.442960 0.294696 0.068 Uiso 1 1 calc R U . . .
C10 C 0.2317(3) 0.4104(2) 0.4277(2) 0.0635(11) Uani 1 1 d . . . . .
C23 C 0.2725(4) 0.4616(2) 0.1814(2) 0.0662(12) Uani 1 1 d . . . . .
C30 C 0.7010(3) 0.5291(3) 0.1257(2) 0.0721(12) Uani 1 1 d . . . . .
H30A H 0.740196 0.487888 0.126346 0.086 Uiso 1 1 calc R U . . .
H30B H 0.701966 0.546884 0.173043 0.086 Uiso 1 1 calc R U . . .
C37 C 0.6154(4) 0.8179(2) 0.1509(3) 0.0759(13) Uani 1 1 d . . . . .
H37 H 0.657742 0.838055 0.118123 0.091 Uiso 1 1 calc R U . . .
C13 C 0.1760(3) 0.4776(2) 0.4304(3) 0.0693(12) Uani 1 1 d . . . . .
H13A H 0.152215 0.488705 0.383523 0.083 Uiso 1 1 calc R U . . .
H13B H 0.116110 0.472740 0.459731 0.083 Uiso 1 1 calc R U . . .
C29 C 0.5594(4) 0.4578(2) 0.1569(2) 0.0691(12) Uani 1 1 d . . . . .
H29A H 0.600927 0.418473 0.148110 0.083 Uiso 1 1 calc R U . . .
H29B H 0.574506 0.472547 0.204288 0.083 Uiso 1 1 calc R U . . .
C15 C 0.1387(3) 0.6251(2) 0.3951(3) 0.0650(11) Uani 1 1 d . . . . .
C1 C 0.7304(3) 0.6978(2) 0.2957(3) 0.0846(16) Uani 1 1 d . . . . .
H1A H 0.707757 0.741548 0.281591 0.127 Uiso 1 1 calc R U . . .
H1B H 0.763570 0.700683 0.340712 0.127 Uiso 1 1 calc R U . . .
H1C H 0.777795 0.680777 0.261905 0.127 Uiso 1 1 calc R U . . .
C35 C 0.5727(4) 0.7285(2) 0.0620(2) 0.0744(13) Uani 1 1 d . . . . .
H35A H 0.620171 0.755092 0.034821 0.089 Uiso 1 1 calc R U . . .
H35B H 0.506108 0.731718 0.039439 0.089 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 O2 2.001(3) . ?
Zn1 N5 2.013(4) . ?
Zn1 O1 2.066(3) . ?
Zn1 N1 2.069(4) . ?
Zn1 N2 2.165(4) . ?
Zn2 O2 2.004(3) . ?
Zn2 O6 2.005(3) . ?
Zn2 O5 2.018(3) . ?
Zn2 O1 2.038(3) . ?
Zn2 O4 2.300(3) . ?
Zn2 O8 2.344(3) . ?
Zn2 Zn3 3.151(2) . ?
Zn3 N6 2.011(4) . ?
Zn3 O6 2.047(3) . ?
Zn3 O5 2.055(3) . ?
Zn3 N3 2.099(4) . ?
Zn3 N4 2.140(4) . ?
S1 C43 1.614(5) . ?
S2 C44 1.585(6) . ?
O1 C7 1.342(4) . ?
O2 C20 1.337(5) . ?
O6 C41 1.347(5) . ?
O8 C40 1.382(5) . ?
O8 C42 1.434(5) . ?
C28 O5 1.345(5) . ?
C28 C27 1.392(6) . ?
C28 C23 1.406(6) . ?
C36 C37 1.399(6) . ?
C36 C41 1.406(6) . ?
C36 C35 1.495(6) . ?
C4 C3 1.388(6) . ?
C4 C5 1.388(6) . ?
C3 C2 1.396(5) . ?
C9 N1 1.496(5) . ?
C9 C10 1.531(6) . ?
C19 O4 1.368(5) . ?
C19 C18 1.389(6) . ?
C19 C20 1.407(6) . ?
C27 C26 1.394(6) . ?
C27 C29 1.502(7) . ?
C39 C40 1.373(6) . ?
C39 C38 1.393(7) . ?
C5 C6 1.405(6) . ?
N4 C34 1.422(6) . ?
N4 C35 1.500(6) . ?
N3 C30 1.492(6) . ?
N3 C29 1.507(5) . ?
C7 C6 1.404(5) . ?
C7 C2 1.410(5) . ?
C43 N5 1.155(5) . ?
C40 C41 1.405(6) . ?
C20 C15 1.397(6) . ?
N6 C44 1.152(6) . ?
C6 C8 1.484(6) . ?
C2 O3 1.365(5) . ?
N2 C13 1.476(5) . ?
N2 C14 1.487(6) . ?
O7 C23 1.370(6) . ?
O7 C22 1.396(6) . ?
N1 C8 1.504(5) . ?
O3 C1 1.414(5) . ?
O4 C21 1.438(6) . ?
C32 C31 1.546(7) . ?
C16 C17 1.360(8) . ?
C16 C15 1.401(7) . ?
C26 C25 1.368(7) . ?
C24 C23 1.392(6) . ?
C24 C25 1.405(8) . ?
C33 C31 1.514(7) . ?
C34 C31 1.551(7) . ?
C31 C30 1.526(7) . ?
C12 C10 1.544(6) . ?
C17 C18 1.390(8) . ?
C14 C15 1.507(7) . ?
C11 C10 1.529(6) . ?
C38 C37 1.367(7) . ?
C10 C13 1.528(6) . ?

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
O2 Zn1 N5 116.40(15) . . ?
O2 Zn1 O1 76.06(12) . . ?
N5 Zn1 O1 99.88(14) . . ?
O2 Zn1 N1 125.07(12) . . ?
N5 Zn1 N1 118.47(14) . . ?
O1 Zn1 N1 92.23(12) . . ?
O2 Zn1 N2 87.02(14) . . ?
N5 Zn1 N2 93.39(15) . . ?
O1 Zn1 N2 161.87(12) . . ?
N1 Zn1 N2 92.23(13) . . ?
O2 Zn2 O6 157.78(11) . . ?
O2 Zn2 O5 119.45(12) . . ?
O6 Zn2 O5 78.06(12) . . ?
O2 Zn2 O1 76.65(12) . . ?
O6 Zn2 O1 116.56(12) . . ?
O5 Zn2 O1 97.94(13) . . ?
O2 Zn2 O4 73.21(12) . . ?
O6 Zn2 O4 91.47(12) . . ?
O5 Zn2 O4 98.89(12) . . ?
O1 Zn2 O4 149.76(11) . . ?
O2 Zn2 O8 88.98(11) . . ?
O6 Zn2 O8 73.46(11) . . ?
O5 Zn2 O8 151.33(11) . . ?
O1 Zn2 O8 91.89(11) . . ?
O4 Zn2 O8 85.19(12) . . ?
O2 Zn2 Zn3 159.02(9) . . ?
O6 Zn2 Zn3 39.43(9) . . ?
O5 Zn2 Zn3 39.73(8) . . ?
O1 Zn2 Zn3 105.26(9) . . ?
O4 Zn2 Zn3 103.76(9) . . ?
O8 Zn2 Zn3 111.66(7) . . ?
N6 Zn3 O6 109.60(15) . . ?
N6 Zn3 O5 101.25(16) . . ?
O6 Zn3 O5 76.31(12) . . ?
N6 Zn3 N3 114.11(15) . . ?
O6 Zn3 N3 136.14(12) . . ?
O5 Zn3 N3 91.62(13) . . ?
N6 Zn3 N4 93.33(17) . . ?
O6 Zn3 N4 89.61(14) . . ?
O5 Zn3 N4 162.40(13) . . ?
N3 Zn3 N4 91.36(16) . . ?
N6 Zn3 Zn2 116.61(14) . . ?
O6 Zn3 Zn2 38.48(7) . . ?
O5 Zn3 Zn2 38.88(8) . . ?
N3 Zn3 Zn2 113.16(9) . . ?
N4 Zn3 Zn2 124.91(12) . . ?
C7 O1 Zn2 140.2(2) . . ?
C7 O1 Zn1 116.5(2) . . ?
Zn2 O1 Zn1 101.52(12) . . ?
C20 O2 Zn1 132.5(3) . . ?
C20 O2 Zn2 122.4(3) . . ?
Zn1 O2 Zn2 105.06(13) . . ?
C41 O6 Zn2 121.0(2) . . ?
C41 O6 Zn3 129.4(3) . . ?
Zn2 O6 Zn3 102.09(13) . . ?
C40 O8 C42 117.2(3) . . ?
C40 O8 Zn2 110.4(2) . . ?
C42 O8 Zn2 123.1(2) . . ?
O5 C28 C27 119.9(4) . . ?
O5 C28 C23 120.4(4) . . ?
C27 C28 C23 119.8(4) . . ?
C37 C36 C41 118.2(4) . . ?
C37 C36 C35 121.3(4) . . ?
C41 C36 C35 120.4(4) . . ?
C3 C4 C5 120.4(4) . . ?
C4 C3 C2 119.9(4) . . ?
N1 C9 C10 116.8(3) . . ?
O4 C19 C18 126.0(5) . . ?
O4 C19 C20 113.8(4) . . ?
C18 C19 C20 120.2(5) . . ?
C28 C27 C26 119.8(5) . . ?
C28 C27 C29 119.6(4) . . ?
C26 C27 C29 119.7(5) . . ?
C40 C39 C38 119.0(5) . . ?
C4 C5 C6 120.5(4) . . ?
C34 N4 C35 111.4(4) . . ?
C34 N4 Zn3 117.5(3) . . ?
C35 N4 Zn3 109.9(3) . . ?
C30 N3 C29 107.1(3) . . ?
C30 N3 Zn3 114.7(3) . . ?
C29 N3 Zn3 112.7(3) . . ?
O1 C7 C6 119.4(3) . . ?
O1 C7 C2 121.2(3) . . ?
C6 C7 C2 119.4(3) . . ?
N5 C43 S1 178.8(4) . . ?
C39 C40 O8 125.0(4) . . ?
C39 C40 C41 121.1(4) . . ?
O8 C40 C41 113.9(3) . . ?
O2 C20 C15 122.5(4) . . ?
O2 C20 C19 117.5(4) . . ?
C15 C20 C19 120.0(4) . . ?
O6 C41 C40 118.8(4) . . ?
O6 C41 C36 121.6(4) . . ?
C40 C41 C36 119.6(4) . . ?
C44 N6 Zn3 144.1(4) . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 C8 118.7(3) . . ?
C5 C6 C8 121.3(4) . . ?
O3 C2 C3 124.7(4) . . ?
O3 C2 C7 115.1(3) . . ?
C3 C2 C7 120.2(4) . . ?
C13 N2 C14 113.1(4) . . ?
C13 N2 Zn1 115.6(3) . . ?
C14 N2 Zn1 109.2(3) . . ?
C23 O7 C22 119.8(4) . . ?
C43 N5 Zn1 147.5(3) . . ?
C9 N1 C8 108.1(3) . . ?
C9 N1 Zn1 113.3(3) . . ?
C8 N1 Zn1 111.9(2) . . ?
C28 O5 Zn2 136.9(3) . . ?
C28 O5 Zn3 120.6(3) . . ?
Zn2 O5 Zn3 101.39(13) . . ?
C2 O3 C1 117.6(3) . . ?
C19 O4 C21 120.1(4) . . ?
C19 O4 Zn2 112.7(2) . . ?
C21 O4 Zn2 126.5(3) . . ?
C17 C16 C15 121.0(5) . . ?
C25 C26 C27 120.8(5) . . ?
C23 C24 C25 119.7(5) . . ?
N6 C44 S2 178.2(6) . . ?
N4 C34 C31 115.8(4) . . ?
C26 C25 C24 120.1(5) . . ?
C33 C31 C30 110.9(4) . . ?
C33 C31 C32 108.7(5) . . ?
C30 C31 C32 106.3(4) . . ?
C33 C31 C34 113.1(4) . . ?
C30 C31 C34 110.7(4) . . ?
C32 C31 C34 106.7(4) . . ?
C16 C17 C18 121.3(5) . . ?
N2 C14 C15 115.1(4) . . ?
C19 C18 C17 119.0(5) . . ?
C37 C38 C39 120.9(5) . . ?
C6 C8 N1 116.0(3) . . ?
C13 C10 C11 112.6(4) . . ?
C13 C10 C9 112.8(4) . . ?
C11 C10 C9 110.4(4) . . ?
C13 C10 C12 106.0(4) . . ?
C11 C10 C12 107.5(4) . . ?
C9 C10 C12 107.1(4) . . ?
O7 C23 C24 124.2(5) . . ?
O7 C23 C28 116.0(4) . . ?
C24 C23 C28 119.8(5) . . ?
N3 C30 C31 117.4(4) . . ?
C38 C37 C36 121.3(5) . . ?
N2 C13 C10 114.8(4) . . ?
C27 C29 N3 117.0(4) . . ?
C20 C15 C16 118.5(5) . . ?
C20 C15 C14 122.2(4) . . ?
C16 C15 C14 118.9(4) . . ?
C36 C35 N4 114.8(4) . . ?

_refine_diff_density_max         0.595
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1901633'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-05-27 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         ?
_chemical_formula_sum            'C45 H61 N8 O7 Zn3'
_chemical_formula_weight         1022.12

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'
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'

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

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

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

_cell_length_a                   11.9361(10)
_cell_length_b                   13.7707(12)
_cell_length_c                   18.3168(17)
_cell_angle_alpha                110.594(3)
_cell_angle_beta                 91.305(3)
_cell_angle_gamma                115.224(3)
_cell_volume                     2496.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      1.799
_cell_measurement_theta_max      25.554

_exptl_crystal_description       Block
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             1066
_exptl_transmission_factor_min   0.591
_exptl_transmission_factor_max   0.640
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    1.487
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_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 D8 QUEST area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84407
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.925
_diffrn_reflns_theta_max         27.194
_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 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11061
_reflns_number_gt                8739
_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-2018/1 (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)+(0.0868P)²+1.1780P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11061
_refine_ls_number_parameters     584
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   0.765
_refine_ls_restrained_S_all      0.765
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.003

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 0.46860(2) 0.44413(2) 0.84476(2) 0.03898(8) Uani 1 1 d . . . . .
Zn2 Zn 0.37397(2) 0.49799(2) 0.70955(2) 0.03830(8) Uani 1 1 d . . . . .
Zn3 Zn 0.12854(2) 0.48880(2) 0.63274(2) 0.03842(8) Uani 1 1 d . . . . .
O1 O 0.49280(15) 0.44252(14) 0.73583(9) 0.0421(3) Uani 1 1 d . . . . .
O3 O 0.43069(17) 0.41436(17) 0.59047(10) 0.0542(4) Uani 1 1 d . . . . .
O6 O 0.18828(14) 0.38898(13) 0.66775(10) 0.0440(4) Uani 1 1 d . . . . .
O8 O 0.21376(19) 0.19331(16) 0.60735(13) 0.0654(5) Uani 1 1 d . . . . .
O5 O 0.32086(14) 0.58238(13) 0.65880(10) 0.0423(3) Uani 1 1 d . . . . .
O7 O 0.54981(15) 0.67809(15) 0.73714(12) 0.0556(4) Uani 1 1 d . . . . .
O2 O 0.37392(16) 0.53090(14) 0.82714(9) 0.0437(4) Uani 1 1 d . . . . .
N4 N -0.00582(18) 0.47146(17) 0.70754(12) 0.0440(4) Uani 1 1 d . . . . .
N3 N 0.11884(18) 0.63295(16) 0.62107(11) 0.0391(4) Uani 1 1 d . . . . .
N10 N 0.0137(5) 0.1949(3) 0.4491(2) 0.1292(16) Uani 1 1 d . . . . .
O4 O 0.3919(2) 0.74422(18) 0.86583(13) 0.0702(6) Uani 1 1 d . . . . .
N2 N 0.32143(18) 0.34265(17) 0.88539(12) 0.0421(4) Uani 1 1 d . . . . .
N1 N 0.5487(2) 0.32550(18) 0.82761(13) 0.0468(5) Uani 1 1 d . . . . .
N5 N 0.6123(2) 0.5725(2) 0.93519(12) 0.0567(5) Uani 1 1 d . . . . .
N7 N 0.8178(3) 0.6935(5) 0.9373(2) 0.163(2) Uani 1 1 d . . . . .
C7 C 0.5313(2) 0.3771(2) 0.67989(14) 0.0413(5) Uani 1 1 d . . . . .
C6 C 0.6049(2) 0.3295(2) 0.69808(15) 0.0476(5) Uani 1 1 d . . . . .
C5 C 0.6379(3) 0.2593(3) 0.63599(19) 0.0626(7) Uani 1 1 d . . . . .
H5 H 0.685028 0.225392 0.647317 0.075 Uiso 1 1 calc R U . . .
C4 C 0.6015(3) 0.2400(3) 0.55872(19) 0.0735(9) Uani 1 1 d . . . . .
H4 H 0.623241 0.192203 0.518060 0.088 Uiso 1 1 calc R U . . .
C3 C 0.5333(3) 0.2904(3) 0.54039(17) 0.0671(8) Uani 1 1 d . . . . .
H3 H 0.511635 0.278888 0.487847 0.081 Uiso 1 1 calc R U . . .
C2 C 0.4971(2) 0.3582(2) 0.60039(15) 0.0486(5) Uani 1 1 d . . . . .
C1 C 0.3600(3) 0.3744(3) 0.51261(17) 0.0757(9) Uani 1 1 d . . . . .
H1A H 0.318278 0.420928 0.513901 0.114 Uiso 1 1 calc R U . . .
H1B H 0.416323 0.381607 0.475987 0.114 Uiso 1 1 calc R U . . .
H1C H 0.298108 0.293859 0.495673 0.114 Uiso 1 1 calc R U . . .
C35 C 0.0031(2) 0.4056(2) 0.75531(16) 0.0519(6) Uani 1 1 d . . . . .
H35A H 0.080696 0.454989 0.795388 0.062 Uiso 1 1 calc R U . . .
H35B H -0.066782 0.391489 0.783023 0.062 Uiso 1 1 calc R U . . .
C36 C 0.0011(2) 0.2914(2) 0.70943(16) 0.0504(6) Uani 1 1 d . . . . .
C41 C 0.1013(2) 0.28986(19) 0.67152(14) 0.0437(5) Uani 1 1 d . . . . .
C40 C 0.1091(2) 0.1851(2) 0.63876(16) 0.0516(6) Uani 1 1 d . . . . .
C39 C 0.0157(3) 0.0829(2) 0.6405(2) 0.0686(8) Uani 1 1 d . . . . .
H39 H 0.020470 0.013216 0.617747 0.082 Uiso 1 1 calc R U . . .
C38 C -0.0850(3) 0.0850(3) 0.6761(3) 0.0834(11) Uani 1 1 d . . . . .
H38 H -0.148427 0.015987 0.676308 0.100 Uiso 1 1 calc R U . . .
C37 C -0.0919(3) 0.1875(3) 0.7111(2) 0.0684(8) Uani 1 1 d . . . . .
H37 H -0.158742 0.188026 0.736112 0.082 Uiso 1 1 calc R U . . .
C42 C 0.2219(4) 0.0881(3) 0.5687(2) 0.0878(11) Uani 1 1 d . . . . .
H42A H 0.299179 0.105155 0.549263 0.132 Uiso 1 1 calc R U . . .
H42B H 0.220794 0.052991 0.605784 0.132 Uiso 1 1 calc R U . . .
H42C H 0.151242 0.034915 0.524839 0.132 Uiso 1 1 calc R U . . .
C34 C 0.0000(2) 0.5826(2) 0.76272(15) 0.0495(6) Uani 1 1 d . . . . .
H34A H 0.080461 0.627434 0.800206 0.059 Uiso 1 1 calc R U . . .
H34B H -0.066036 0.564273 0.792955 0.059 Uiso 1 1 calc R U . . .
C31 C -0.0142(2) 0.6605(2) 0.72439(15) 0.0466(5) Uani 1 1 d . . . . .
C30 C 0.1017(2) 0.7160(2) 0.69068(14) 0.0447(5) Uani 1 1 d . . . . .
H30A H 0.094610 0.774571 0.675907 0.054 Uiso 1 1 calc R U . . .
H30B H 0.176698 0.755963 0.732369 0.054 Uiso 1 1 calc R U . . .
C29 C 0.2256(2) 0.6944(2) 0.58773(14) 0.0435(5) Uani 1 1 d . . . . .
H29A H 0.210929 0.751431 0.575273 0.052 Uiso 1 1 calc R U . . .
H29B H 0.226607 0.637867 0.538201 0.052 Uiso 1 1 calc R U . . .
C27 C 0.3530(2) 0.75593(19) 0.64160(13) 0.0397(5) Uani 1 1 d . . . . .
C28 C 0.3946(2) 0.69393(19) 0.67097(13) 0.0378(4) Uani 1 1 d . . . . .
C23 C 0.5188(2) 0.7498(2) 0.71395(15) 0.0457(5) Uani 1 1 d . . . . .
C24 C 0.5995(2) 0.8649(2) 0.72836(19) 0.0599(7) Uani 1 1 d . . . . .
H24 H 0.682030 0.900690 0.756608 0.072 Uiso 1 1 calc R U . . .
C25 C 0.5567(3) 0.9266(2) 0.70052(19) 0.0607(7) Uani 1 1 d . . . . .
H25 H 0.610339 1.004507 0.710537 0.073 Uiso 1 1 calc R U . . .
C26 C 0.4353(2) 0.8733(2) 0.65806(16) 0.0493(6) Uani 1 1 d . . . . .
H26 H 0.407203 0.915852 0.639958 0.059 Uiso 1 1 calc R U . . .
C22 C 0.6570(3) 0.7298(3) 0.7981(3) 0.0929(13) Uani 1 1 d . . . . .
H22A H 0.666984 0.669640 0.807925 0.139 Uiso 1 1 calc R U . . .
H22B H 0.730847 0.774543 0.781899 0.139 Uiso 1 1 calc R U . . .
H22C H 0.646138 0.780422 0.845841 0.139 Uiso 1 1 calc R U . . .
C32 C -0.0183(3) 0.7628(3) 0.7921(2) 0.0670(8) Uani 1 1 d . . . . .
H32A H 0.058573 0.804786 0.831557 0.100 Uiso 1 1 calc R U . . .
H32B H -0.026925 0.814626 0.771110 0.100 Uiso 1 1 calc R U . . .
H32C H -0.089050 0.733014 0.816023 0.100 Uiso 1 1 calc R U . . .
C33 C -0.1363(2) 0.5933(3) 0.6613(2) 0.0638(7) Uani 1 1 d . . . . .
H33A H -0.133267 0.529435 0.619141 0.096 Uiso 1 1 calc R U . . .
H33B H -0.207181 0.563263 0.685092 0.096 Uiso 1 1 calc R U . . .
H33C H -0.145056 0.644876 0.640179 0.096 Uiso 1 1 calc R U . . .
N8 N 0.0431(2) 0.38253(19) 0.52005(13) 0.0602(6) Uani 1 1 d . . . . .
N9 N 0.0286(3) 0.2870(2) 0.48647(15) 0.0689(7) Uani 1 1 d . . . . .
C20 C 0.3165(2) 0.5691(2) 0.88438(13) 0.0450(5) Uani 1 1 d . . . . .
C19 C 0.3268(3) 0.6824(2) 0.90807(15) 0.0538(6) Uani 1 1 d . . . . .
C21 C 0.4075(5) 0.8590(3) 0.8871(3) 0.0969(12) Uani 1 1 d . . . . .
H21A H 0.454698 0.892257 0.852810 0.145 Uiso 1 1 calc R U . . .
H21B H 0.326000 0.856466 0.881689 0.145 Uiso 1 1 calc R U . . .
H21C H 0.452370 0.906195 0.941389 0.145 Uiso 1 1 calc R U . . .
C18 C 0.2703(3) 0.7220(3) 0.9692(2) 0.0761(9) Uani 1 1 d . . . . .
H18 H 0.276979 0.796566 0.984808 0.091 Uiso 1 1 calc R U . . .
C17 C 0.2041(4) 0.6504(4) 1.0069(2) 0.0882(11) Uani 1 1 d . . . . .
H17 H 0.167831 0.677925 1.048563 0.106 Uiso 1 1 calc R U . . .
C16 C 0.1915(3) 0.5404(3) 0.98385(19) 0.0720(9) Uani 1 1 d . . . . .
H16 H 0.146204 0.493280 1.009661 0.086 Uiso 1 1 calc R U . . .
C15 C 0.2460(2) 0.4973(2) 0.92143(15) 0.0517(6) Uani 1 1 d . . . . .
C14 C 0.2133(2) 0.3701(2) 0.88623(16) 0.0526(6) Uani 1 1 d . . . . .
H14A H 0.156449 0.331807 0.915640 0.063 Uiso 1 1 calc R U . . .
H14B H 0.167372 0.336041 0.831825 0.063 Uiso 1 1 calc R U . . .
C13 C 0.2695(3) 0.2148(2) 0.84328(17) 0.0564(6) Uani 1 1 d . . . . .
H13A H 0.233969 0.193154 0.788413 0.068 Uiso 1 1 calc R U . . .
H13B H 0.200356 0.177869 0.866900 0.068 Uiso 1 1 calc R U . . .
C10 C 0.3606(3) 0.1631(2) 0.84276(16) 0.0548(6) Uani 1 1 d . . . . .
C11 C 0.2798(4) 0.0294(3) 0.7992(2) 0.0826(10) Uani 1 1 d . . . . .
H11A H 0.242689 0.010707 0.745925 0.124 Uiso 1 1 calc R U . . .
H11B H 0.332372 -0.007847 0.797421 0.124 Uiso 1 1 calc R U . . .
H11C H 0.214062 0.002125 0.827167 0.124 Uiso 1 1 calc R U . . .
C9 C 0.4612(3) 0.1997(2) 0.79456(17) 0.0582(7) Uani 1 1 d . . . . .
H9A H 0.509630 0.157353 0.791116 0.070 Uiso 1 1 calc R U . . .
H9B H 0.419534 0.176865 0.740857 0.070 Uiso 1 1 calc R U . . .
C8 C 0.6505(2) 0.3548(2) 0.78278(17) 0.0539(6) Uani 1 1 d . . . . .
H8A H 0.695844 0.310940 0.783286 0.065 Uiso 1 1 calc R U . . .
H8B H 0.709727 0.437417 0.809764 0.065 Uiso 1 1 calc R U . . .
C12 C 0.4188(3) 0.1920(3) 0.92681(19) 0.0734(9) Uani 1 1 d . . . . .
H12A H 0.352960 0.167787 0.955402 0.110 Uiso 1 1 calc R U . . .
H12B H 0.468035 0.151544 0.924905 0.110 Uiso 1 1 calc R U . . .
H12C H 0.472437 0.274847 0.953375 0.110 Uiso 1 1 calc R U . . .
N6 N 0.7159(3) 0.6333(3) 0.93441(14) 0.0769(8) Uani 1 1 d . . . . .
H2N H 0.355(3) 0.364(2) 0.9348(17) 0.053(7) Uiso 1 1 d . . . . .
H3N H 0.057(2) 0.604(2) 0.5856(15) 0.039(6) Uiso 1 1 d . . . . .
H4N H -0.083(2) 0.424(2) 0.6740(15) 0.046(7) Uiso 1 1 d . . . . .
H1N H 0.587(3) 0.347(2) 0.8772(18) 0.056(8) 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
Zn1 N5 2.009(2) . ?
Zn1 O1 2.0163(15) . ?
Zn1 O2 2.0530(15) . ?
Zn1 N2 2.072(2) . ?
Zn1 N1 2.160(2) . ?
Zn1 Zn2 3.1366(4) . ?
Zn2 O5 1.9945(15) . ?
Zn2 O1 1.9945(15) . ?
Zn2 O6 2.0077(15) . ?
Zn2 O2 2.0391(15) . ?
Zn2 O7 2.3334(17) . ?
Zn2 O3 2.3467(17) . ?
Zn2 Zn3 3.1542(4) . ?
Zn3 N8 1.987(2) . ?
Zn3 O5 2.0382(15) . ?
Zn3 O6 2.0601(15) . ?
Zn3 N3 2.1195(19) . ?
Zn3 N4 2.124(2) . ?
O1 C7 1.341(3) . ?
O3 C2 1.369(3) . ?
O3 C1 1.430(3) . ?
O6 C41 1.344(3) . ?
O8 C40 1.365(3) . ?
O8 C42 1.418(4) . ?
O5 C28 1.335(3) . ?
O7 C23 1.376(3) . ?
O7 C22 1.410(3) . ?
O2 C20 1.341(3) . ?
N4 C34 1.479(3) . ?
N4 C35 1.495(3) . ?
N3 C30 1.470(3) . ?
N3 C29 1.481(3) . ?
N10 N9 1.140(4) . ?
O4 C19 1.362(3) . ?
O4 C21 1.413(4) . ?
N2 C13 1.474(3) . ?
N2 C14 1.490(3) . ?
N1 C9 1.466(3) . ?
N1 C8 1.474(3) . ?
N5 N6 1.165(3) . ?
N7 N6 1.130(4) . ?
C7 C6 1.395(3) . ?
C7 C2 1.404(3) . ?
C6 C5 1.398(4) . ?
C6 C8 1.498(4) . ?
C5 C4 1.368(4) . ?
C4 C3 1.374(4) . ?
C3 C2 1.382(4) . ?
C35 C36 1.490(4) . ?
C36 C41 1.401(4) . ?
C36 C37 1.401(4) . ?
C41 C40 1.399(3) . ?
C40 C39 1.386(4) . ?
C39 C38 1.387(5) . ?
C38 C37 1.370(5) . ?
C34 C31 1.534(3) . ?
C31 C32 1.536(4) . ?
C31 C33 1.528(4) . ?
C31 C30 1.532(3) . ?
C29 C27 1.500(3) . ?
C27 C26 1.399(3) . ?
C27 C28 1.392(3) . ?
C28 C23 1.399(3) . ?
C23 C24 1.380(3) . ?
C24 C25 1.380(4) . ?
C25 C26 1.373(4) . ?
N8 N9 1.170(3) . ?
C20 C15 1.391(4) . ?
C20 C19 1.411(3) . ?
C19 C18 1.388(4) . ?
C18 C17 1.383(5) . ?
C17 C16 1.360(5) . ?
C16 C15 1.404(4) . ?
C15 C14 1.498(4) . ?
C13 C10 1.531(4) . ?
C10 C12 1.516(4) . ?
C10 C9 1.524(4) . ?
C10 C11 1.540(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Zn1 O1 115.27(8) . . ?
N5 Zn1 O2 101.52(8) . . ?
O1 Zn1 O2 77.16(6) . . ?
N5 Zn1 N2 111.38(9) . . ?
O1 Zn1 N2 133.32(7) . . ?
O2 Zn1 N2 92.27(7) . . ?
N5 Zn1 N1 92.25(9) . . ?
O1 Zn1 N1 89.39(7) . . ?
O2 Zn1 N1 163.84(7) . . ?
N2 Zn1 N1 90.51(8) . . ?
N5 Zn1 Zn2 120.23(7) . . ?
O1 Zn1 Zn2 38.31(4) . . ?
O2 Zn1 Zn2 39.80(4) . . ?
N2 Zn1 Zn2 112.67(6) . . ?
N1 Zn1 Zn2 125.12(6) . . ?
O5 Zn2 O1 153.27(7) . . ?
O5 Zn2 O6 78.05(6) . . ?
O1 Zn2 O6 121.34(7) . . ?
O5 Zn2 O2 120.33(7) . . ?
O1 Zn2 O2 77.97(6) . . ?
O6 Zn2 O2 97.47(7) . . ?
O5 Zn2 O7 72.90(6) . . ?
O1 Zn2 O7 87.71(6) . . ?
O6 Zn2 O7 150.56(6) . . ?
O2 Zn2 O7 93.08(7) . . ?
O5 Zn2 O3 88.64(6) . . ?
O1 Zn2 O3 72.87(6) . . ?
O6 Zn2 O3 93.85(7) . . ?
O2 Zn2 O3 150.49(6) . . ?
O7 Zn2 O3 90.20(7) . . ?
O5 Zn2 Zn1 158.87(5) . . ?
O1 Zn2 Zn1 38.80(4) . . ?
O6 Zn2 Zn1 108.63(5) . . ?
O2 Zn2 Zn1 40.12(4) . . ?
O7 Zn2 Zn1 97.12(4) . . ?
O3 Zn2 Zn1 110.37(4) . . ?
O5 Zn2 Zn3 39.04(4) . . ?
O1 Zn2 Zn3 159.48(5) . . ?
O6 Zn2 Zn3 39.76(4) . . ?
O2 Zn2 Zn3 108.65(5) . . ?
O7 Zn2 Zn3 110.80(4) . . ?
O3 Zn2 Zn3 97.46(4) . . ?
Zn1 Zn2 Zn3 140.374(11) . . ?
N8 Zn3 O5 118.30(9) . . ?
N8 Zn3 O6 101.43(8) . . ?
O5 Zn3 O6 75.89(6) . . ?
N8 Zn3 N3 93.19(8) . . ?
O5 Zn3 N3 88.83(7) . . ?
O6 Zn3 N3 162.53(7) . . ?
N8 Zn3 N4 110.22(10) . . ?
O5 Zn3 N4 131.28(7) . . ?
O6 Zn3 N4 91.12(7) . . ?
N3 Zn3 N4 92.74(7) . . ?
N8 Zn3 Zn2 120.79(7) . . ?
O5 Zn3 Zn2 38.05(4) . . ?
O6 Zn3 Zn2 38.56(4) . . ?
N3 Zn3 Zn2 124.80(5) . . ?
N4 Zn3 Zn2 110.98(5) . . ?
C7 O1 Zn2 122.73(14) . . ?
C7 O1 Zn1 128.96(14) . . ?
Zn2 O1 Zn1 102.89(7) . . ?
C2 O3 C1 117.9(2) . . ?
C2 O3 Zn2 111.17(14) . . ?
C1 O3 Zn2 124.45(17) . . ?
C41 O6 Zn2 137.74(13) . . ?
C41 O6 Zn3 119.00(13) . . ?
Zn2 O6 Zn3 101.68(7) . . ?
C40 O8 C42 117.3(2) . . ?
C28 O5 Zn2 122.54(13) . . ?
C28 O5 Zn3 129.77(13) . . ?
Zn2 O5 Zn3 102.91(7) . . ?
C23 O7 C22 118.6(2) . . ?
C23 O7 Zn2 111.67(13) . . ?
C22 O7 Zn2 124.38(19) . . ?
C20 O2 Zn2 140.09(14) . . ?
C20 O2 Zn1 118.39(14) . . ?
Zn2 O2 Zn1 100.08(6) . . ?
C34 N4 C35 108.21(19) . . ?
C34 N4 Zn3 115.30(15) . . ?
C35 N4 Zn3 111.74(15) . . ?
C30 N3 C29 111.35(18) . . ?
C30 N3 Zn3 117.73(15) . . ?
C29 N3 Zn3 110.93(14) . . ?
C19 O4 C21 118.2(2) . . ?
C13 N2 C14 107.4(2) . . ?
C13 N2 Zn1 116.22(16) . . ?
C14 N2 Zn1 112.78(15) . . ?
C9 N1 C8 112.1(2) . . ?
C9 N1 Zn1 117.59(17) . . ?
C8 N1 Zn1 109.07(15) . . ?
N6 N5 Zn1 130.1(2) . . ?
O1 C7 C6 122.5(2) . . ?
O1 C7 C2 118.0(2) . . ?
C6 C7 C2 119.4(2) . . ?
C7 C6 C5 118.9(2) . . ?
C7 C6 C8 120.8(2) . . ?
C5 C6 C8 120.3(2) . . ?
C4 C5 C6 120.7(3) . . ?
C5 C4 C3 120.9(3) . . ?
C4 C3 C2 119.7(3) . . ?
O3 C2 C3 125.6(2) . . ?
O3 C2 C7 114.1(2) . . ?
C3 C2 C7 120.3(2) . . ?
C36 C35 N4 115.8(2) . . ?
C41 C36 C37 119.6(3) . . ?
C41 C36 C35 119.4(2) . . ?
C37 C36 C35 120.7(3) . . ?
O6 C41 C40 121.4(2) . . ?
O6 C41 C36 119.4(2) . . ?
C40 C41 C36 119.2(2) . . ?
O8 C40 C39 124.4(3) . . ?
O8 C40 C41 115.2(2) . . ?
C39 C40 C41 120.4(3) . . ?
C38 C39 C40 119.8(3) . . ?
C37 C38 C39 120.7(3) . . ?
C38 C37 C36 120.3(3) . . ?
N4 C34 C31 116.2(2) . . ?
C32 C31 C33 109.8(2) . . ?
C32 C31 C30 105.8(2) . . ?
C33 C31 C30 111.7(2) . . ?
C32 C31 C34 106.2(2) . . ?
C33 C31 C34 111.1(2) . . ?
C30 C31 C34 112.1(2) . . ?
N3 C30 C31 114.69(19) . . ?
N3 C29 C27 114.60(18) . . ?
C26 C27 C28 119.0(2) . . ?
C26 C27 C29 120.8(2) . . ?
C28 C27 C29 120.0(2) . . ?
O5 C28 C23 118.6(2) . . ?
O5 C28 C27 122.4(2) . . ?
C23 C28 C27 119.0(2) . . ?
O7 C23 C24 125.4(2) . . ?
O7 C23 C28 113.4(2) . . ?
C24 C23 C28 121.2(2) . . ?
C25 C24 C23 119.5(2) . . ?
C26 C25 C24 120.2(2) . . ?
C25 C26 C27 121.1(2) . . ?
N9 N8 Zn3 126.93(18) . . ?
N10 N9 N8 175.4(3) . . ?
O2 C20 C15 120.1(2) . . ?
O2 C20 C19 120.7(2) . . ?
C15 C20 C19 119.1(2) . . ?
O4 C19 C18 124.8(3) . . ?
O4 C19 C20 115.1(2) . . ?
C18 C19 C20 120.0(3) . . ?
C19 C18 C17 119.8(3) . . ?
C16 C17 C18 120.8(3) . . ?
C17 C16 C15 120.6(3) . . ?
C20 C15 C16 119.5(3) . . ?
C20 C15 C14 119.2(2) . . ?
C16 C15 C14 120.6(3) . . ?
N2 C14 C15 116.4(2) . . ?
N2 C13 C10 117.3(2) . . ?
C12 C10 C9 111.7(3) . . ?
C12 C10 C13 111.1(2) . . ?
C9 C10 C13 112.4(2) . . ?
C12 C10 C11 109.2(3) . . ?
C9 C10 C11 106.3(2) . . ?
C13 C10 C11 105.9(2) . . ?
N1 C9 C10 114.3(2) . . ?
N1 C8 C6 114.0(2) . . ?
N7 N6 N5 176.8(3) . . ?

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
Zn2 O1 C7 C6 -173.95(17) . . . . ?
Zn1 O1 C7 C6 -24.5(3) . . . . ?
Zn2 O1 C7 C2 7.1(3) . . . . ?
Zn1 O1 C7 C2 156.55(17) . . . . ?
O1 C7 C6 C5 178.1(2) . . . . ?
C2 C7 C6 C5 -3.0(4) . . . . ?
O1 C7 C6 C8 -3.1(4) . . . . ?
C2 C7 C6 C8 175.8(2) . . . . ?
C7 C6 C5 C4 1.8(4) . . . . ?
C8 C6 C5 C4 -177.0(3) . . . . ?
C6 C5 C4 C3 0.9(5) . . . . ?
C5 C4 C3 C2 -2.3(5) . . . . ?
C1 O3 C2 C3 20.1(4) . . . . ?
Zn2 O3 C2 C3 173.2(2) . . . . ?
C1 O3 C2 C7 -161.7(2) . . . . ?
Zn2 O3 C2 C7 -8.6(3) . . . . ?
C4 C3 C2 O3 179.1(3) . . . . ?
C4 C3 C2 C7 1.0(5) . . . . ?
O1 C7 C2 O3 2.3(3) . . . . ?
C6 C7 C2 O3 -176.6(2) . . . . ?
O1 C7 C2 C3 -179.4(2) . . . . ?
C6 C7 C2 C3 1.7(4) . . . . ?
C34 N4 C35 C36 -178.9(2) . . . . ?
Zn3 N4 C35 C36 -50.9(2) . . . . ?
N4 C35 C36 C41 65.5(3) . . . . ?
N4 C35 C36 C37 -121.6(3) . . . . ?
Zn2 O6 C41 C40 -64.2(3) . . . . ?
Zn3 O6 C41 C40 133.19(19) . . . . ?
Zn2 O6 C41 C36 115.4(2) . . . . ?
Zn3 O6 C41 C36 -47.2(3) . . . . ?
C37 C36 C41 O6 177.9(2) . . . . ?
C35 C36 C41 O6 -9.2(3) . . . . ?
C37 C36 C41 C40 -2.5(4) . . . . ?
C35 C36 C41 C40 170.5(2) . . . . ?
C42 O8 C40 C39 4.9(4) . . . . ?
C42 O8 C40 C41 -175.9(3) . . . . ?
O6 C41 C40 O8 3.5(3) . . . . ?
C36 C41 C40 O8 -176.2(2) . . . . ?
O6 C41 C40 C39 -177.4(2) . . . . ?
C36 C41 C40 C39 3.0(4) . . . . ?
O8 C40 C39 C38 177.9(3) . . . . ?
C41 C40 C39 C38 -1.2(5) . . . . ?
C40 C39 C38 C37 -1.2(5) . . . . ?
C39 C38 C37 C36 1.7(5) . . . . ?
C41 C36 C37 C38 0.2(4) . . . . ?
C35 C36 C37 C38 -172.7(3) . . . . ?
C35 N4 C34 C31 -177.1(2) . . . . ?
Zn3 N4 C34 C31 56.9(2) . . . . ?
N4 C34 C31 C32 174.5(2) . . . . ?
N4 C34 C31 C33 55.2(3) . . . . ?
N4 C34 C31 C30 -70.5(3) . . . . ?
C29 N3 C30 C31 174.86(19) . . . . ?
Zn3 N3 C30 C31 -55.4(2) . . . . ?
C32 C31 C30 N3 -176.4(2) . . . . ?
C33 C31 C30 N3 -57.0(3) . . . . ?
C34 C31 C30 N3 68.4(3) . . . . ?
C30 N3 C29 C27 65.8(2) . . . . ?
Zn3 N3 C29 C27 -67.4(2) . . . . ?
N3 C29 C27 C26 -129.2(2) . . . . ?
N3 C29 C27 C28 55.7(3) . . . . ?
Zn2 O5 C28 C23 7.1(3) . . . . ?
Zn3 O5 C28 C23 158.19(17) . . . . ?
Zn2 O5 C28 C27 -173.84(16) . . . . ?
Zn3 O5 C28 C27 -22.7(3) . . . . ?
C26 C27 C28 O5 178.9(2) . . . . ?
C29 C27 C28 O5 -6.0(3) . . . . ?
C26 C27 C28 C23 -2.0(3) . . . . ?
C29 C27 C28 C23 173.1(2) . . . . ?
C22 O7 C23 C24 18.7(4) . . . . ?
Zn2 O7 C23 C24 174.2(2) . . . . ?
C22 O7 C23 C28 -162.8(3) . . . . ?
Zn2 O7 C23 C28 -7.4(3) . . . . ?
O5 C28 C23 O7 1.4(3) . . . . ?
C27 C28 C23 O7 -177.7(2) . . . . ?
O5 C28 C23 C24 179.9(2) . . . . ?
C27 C28 C23 C24 0.8(4) . . . . ?
O7 C23 C24 C25 178.9(3) . . . . ?
C28 C23 C24 C25 0.6(4) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C28 C27 C26 C25 1.9(4) . . . . ?
C29 C27 C26 C25 -173.2(2) . . . . ?
Zn2 O2 C20 C15 119.1(2) . . . . ?
Zn1 O2 C20 C15 -43.8(3) . . . . ?
Zn2 O2 C20 C19 -61.1(3) . . . . ?
Zn1 O2 C20 C19 135.92(19) . . . . ?
C21 O4 C19 C18 2.4(5) . . . . ?
C21 O4 C19 C20 -179.1(3) . . . . ?
O2 C20 C19 O4 3.5(3) . . . . ?
C15 C20 C19 O4 -176.7(2) . . . . ?
O2 C20 C19 C18 -177.9(2) . . . . ?
C15 C20 C19 C18 1.9(4) . . . . ?
O4 C19 C18 C17 178.6(3) . . . . ?
C20 C19 C18 C17 0.1(5) . . . . ?
C19 C18 C17 C16 -1.3(6) . . . . ?
C18 C17 C16 C15 0.4(6) . . . . ?
O2 C20 C15 C16 177.0(2) . . . . ?
C19 C20 C15 C16 -2.8(4) . . . . ?
O2 C20 C15 C14 -12.2(3) . . . . ?
C19 C20 C15 C14 168.0(2) . . . . ?
C17 C16 C15 C20 1.7(5) . . . . ?
C17 C16 C15 C14 -169.0(3) . . . . ?
C13 N2 C14 C15 -175.8(2) . . . . ?
Zn1 N2 C14 C15 -46.5(3) . . . . ?
C20 C15 C14 N2 64.5(3) . . . . ?
C16 C15 C14 N2 -124.8(3) . . . . ?
C14 N2 C13 C10 -173.2(2) . . . . ?
Zn1 N2 C13 C10 59.4(3) . . . . ?
N2 C13 C10 C12 58.6(3) . . . . ?
N2 C13 C10 C9 -67.4(3) . . . . ?
N2 C13 C10 C11 177.0(2) . . . . ?
C8 N1 C9 C10 175.1(2) . . . . ?
Zn1 N1 C9 C10 -57.3(3) . . . . ?
C12 C10 C9 N1 -60.6(3) . . . . ?
C13 C10 C9 N1 65.0(3) . . . . ?
C11 C10 C9 N1 -179.6(3) . . . . ?
C9 N1 C8 C6 63.6(3) . . . . ?
Zn1 N1 C8 C6 -68.4(2) . . . . ?
C7 C6 C8 N1 55.4(3) . . . . ?
C5 C6 C8 N1 -125.9(3) . . . . ?

_refine_diff_density_max         0.388
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.049


_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 252 34 ' '
2 0.193 0.188 0.341 12 0 ' '
3 0.305 0.931 0.447 29 0 ' '
4 0.695 0.069 0.553 28 0 ' '
5 0.807 0.812 0.659 12 0 ' '
_platon_squeeze_details          ?

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1901634'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay'
;Jadavpur University kolkata
India
;
_audit_update_record             
;
2019-03-08 deposited with the CCDC.	2019-05-27 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         'C46 H58 N10 O8 Zn3, C H2 Cl2'
_chemical_formula_sum            'C47 H60 Cl2 N10 O8 Zn3'
_chemical_formula_weight         1160.12

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'
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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   12.3742(9)
_cell_length_b                   12.7296(10)
_cell_length_c                   19.1476(15)
_cell_angle_alpha                93.822(2)
_cell_angle_beta                 95.517(2)
_cell_angle_gamma                116.614(2)
_cell_volume                     2663.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      25.095
_cell_measurement_theta_max      2.01

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             1200.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.499
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3662
_exptl_absorpt_correction_T_max  0.7452
_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 APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77519
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_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         1.983
_diffrn_reflns_theta_max         25.095
_diffrn_reflns_theta_full        25.095
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             9495
_reflns_number_gt                8447
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.0664P)²+1.8945P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9415
_refine_ls_number_parameters     647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_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
Zn1 Zn 0.66346(3) 0.12760(3) 0.11731(2) 0.03759(10) Uani 1 1 d . . . . .
Zn2 Zn 0.76500(3) 0.11366(3) 0.27242(2) 0.03793(10) Uani 1 1 d . . . . .
Zn3 Zn 0.65800(3) 0.00836(3) 0.40917(2) 0.03807(10) Uani 1 1 d . . . . .
O3 O 0.9235(2) 0.29417(19) 0.32125(11) 0.0545(6) Uani 1 1 d . . . . .
O7 O 0.9182(2) 0.0635(2) 0.24765(12) 0.0538(5) Uani 1 1 d . . . . .
O2 O 0.63731(19) 0.00872(16) 0.18934(10) 0.0431(5) Uani 1 1 d . . . . .
O5 O 0.80022(18) 0.03909(18) 0.35472(10) 0.0420(4) Uani 1 1 d . . . . .
O8 O 0.6936(2) 0.3360(2) 0.31576(16) 0.0681(7) Uani 1 1 d . . . . .
O1 O 0.80574(18) 0.21676(17) 0.19509(10) 0.0433(5) Uani 1 1 d . . . . .
O4 O 0.6643(2) -0.1819(2) 0.21883(15) 0.0671(7) Uani 1 1 d . . . . .
O6 O 0.64276(19) 0.11344(18) 0.33581(11) 0.0425(4) Uani 1 1 d . . . . .
N4 N 0.4706(2) -0.1059(2) 0.38824(13) 0.0401(5) Uani 1 1 d . . . . .
N1 N 0.7132(3) 0.2906(2) 0.07346(15) 0.0460(6) Uani 1 1 d . . . . .
N2 N 0.4810(2) 0.0931(2) 0.10778(13) 0.0391(5) Uani 1 1 d . . . . .
N5 N 0.6886(3) 0.0460(3) 0.03135(14) 0.0551(7) Uani 1 1 d . . . . .
N9 N 0.7784(3) 0.2000(2) 0.52649(14) 0.0507(6) Uani 1 1 d . . . . .
N3 N 0.6877(3) -0.1271(2) 0.45589(15) 0.0467(6) Uani 1 1 d . . . . .
N8 N 0.6948(3) 0.1087(3) 0.50202(14) 0.0570(7) Uani 1 1 d . . . . .
C33 C 0.4369(3) -0.2306(3) 0.36164(16) 0.0500(7) Uani 1 1 d . . . . .
H33A H 0.467496 -0.230836 0.316884 0.060 Uiso 1 1 calc R U . . .
H33B H 0.348549 -0.273985 0.352131 0.060 Uiso 1 1 calc R U . . .
C19 C 0.4546(3) -0.3120(3) 0.16576(18) 0.0541(8) Uani 1 1 d . . . . .
H19 H 0.463229 -0.379624 0.172749 0.065 Uiso 1 1 calc R U . . .
C32 C 0.4029(3) -0.0652(3) 0.33707(16) 0.0481(7) Uani 1 1 d . . . . .
H32A H 0.316470 -0.109135 0.340286 0.058 Uiso 1 1 calc R U . . .
H32B H 0.414569 -0.086116 0.289744 0.058 Uiso 1 1 calc R U . . .
C42 C 1.0069(3) -0.0626(3) 0.2901(2) 0.0606(9) Uani 1 1 d . . . . .
H42 H 1.050082 -0.054806 0.252038 0.073 Uiso 1 1 calc R U . . .
C20 C 0.5530(3) -0.2016(3) 0.18453(16) 0.0459(7) Uani 1 1 d . . . . .
C43 C 0.9354(3) -0.0060(3) 0.29563(17) 0.0468(7) Uani 1 1 d . . . . .
C15 C 0.4068(3) -0.0017(3) 0.14999(16) 0.0456(7) Uani 1 1 d . . . . .
H15A H 0.321129 -0.026716 0.133856 0.055 Uiso 1 1 calc R U . . .
H15B H 0.423425 0.032638 0.198991 0.055 Uiso 1 1 calc R U . . .
C44 C 0.8702(2) -0.0161(3) 0.35271(16) 0.0413(6) Uani 1 1 d . . . . .
C16 C 0.4270(3) -0.1099(3) 0.14721(15) 0.0420(6) Uani 1 1 d . . . . .
C21 C 0.5414(3) -0.0985(2) 0.17400(14) 0.0385(6) Uani 1 1 d . . . . .
C40 C 0.9530(3) -0.1400(3) 0.3986(2) 0.0562(8) Uani 1 1 d . . . . .
H40 H 0.959447 -0.185416 0.433319 0.067 Uiso 1 1 calc R U . . .
C30 C 0.4368(3) 0.0643(3) 0.34590(15) 0.0447(7) Uani 1 1 d . . . . .
C31 C 0.5552(3) 0.1469(3) 0.33760(14) 0.0400(6) Uani 1 1 d . . . . .
C3 C 0.9547(3) 0.3761(3) 0.27429(17) 0.0486(7) Uani 1 1 d . . . . .
C28 C 0.3730(4) 0.2183(4) 0.3481(2) 0.0684(10) Uani 1 1 d . . . . .
C7 C 0.9119(3) 0.4048(3) 0.15325(18) 0.0496(7) Uani 1 1 d . . . . .
C8 C 0.8888(3) 0.3309(2) 0.20649(16) 0.0421(6) Uani 1 1 d . . . . .
C34 C 0.4825(3) -0.2986(3) 0.40965(18) 0.0513(8) Uani 1 1 d . . . . .
C37 C 0.6212(3) -0.2485(3) 0.4190(2) 0.0551(8) Uani 1 1 d . . . . .
H37A H 0.643815 -0.299949 0.445289 0.066 Uiso 1 1 calc R U . . .
H37B H 0.646809 -0.249499 0.372730 0.066 Uiso 1 1 calc R U . . .
C41 C 1.0141(3) -0.1314(3) 0.3419(2) 0.0637(9) Uani 1 1 d . . . . .
H41 H 1.060547 -0.171598 0.337912 0.076 Uiso 1 1 calc R U . . .
C45 C 0.9754(4) 0.0807(5) 0.1854(2) 0.0789(13) Uani 1 1 d . . . . .
H45A H 0.930288 0.102636 0.150014 0.095 Uiso 1 1 calc R U . . .
H45B H 0.973147 0.007023 0.166624 0.095 Uiso 1 1 calc R U . . .
C12 C 0.4731(4) 0.2703(3) 0.00680(18) 0.0634(9) Uani 1 1 d . . . . .
H12A H 0.511625 0.338718 -0.017245 0.095 Uiso 1 1 calc R U . . .
H12B H 0.492566 0.209517 -0.011145 0.095 Uiso 1 1 calc R U . . .
H12C H 0.386237 0.241664 -0.000974 0.095 Uiso 1 1 calc R U . . .
N10 N 0.8560(3) 0.2871(3) 0.5532(2) 0.0859(11) Uani 1 1 d . . . . .
C35 C 0.4348(4) -0.3060(3) 0.4806(2) 0.0656(10) Uani 1 1 d . . . . .
H35A H 0.347567 -0.337778 0.472778 0.098 Uiso 1 1 calc R U . . .
H35B H 0.456757 -0.356683 0.507127 0.098 Uiso 1 1 calc R U . . .
H35C H 0.470157 -0.228325 0.506513 0.098 Uiso 1 1 calc R U . . .
C39 C 0.8811(3) -0.0824(3) 0.40567(17) 0.0468(7) Uani 1 1 d . . . . .
C18 C 0.3430(3) -0.3222(3) 0.1365(2) 0.0621(9) Uani 1 1 d . . . . .
H18 H 0.277418 -0.396817 0.122712 0.075 Uiso 1 1 calc R U . . .
C27 C 0.4882(4) 0.3000(3) 0.3354(2) 0.0624(9) Uani 1 1 d . . . . .
C29 C 0.3464(3) 0.1013(3) 0.35222(19) 0.0590(9) Uani 1 1 d . . . . .
C14 C 0.4603(3) 0.1973(3) 0.12678(16) 0.0479(7) Uani 1 1 d . . . . .
H14A H 0.489781 0.224023 0.176697 0.058 Uiso 1 1 calc R U . . .
H14B H 0.372922 0.170989 0.120332 0.058 Uiso 1 1 calc R U . . .
C10 C 0.6588(3) 0.3646(3) 0.10050(19) 0.0527(8) Uani 1 1 d . . . . .
H10A H 0.689824 0.437320 0.078822 0.063 Uiso 1 1 calc R U . . .
H10B H 0.684357 0.385511 0.151100 0.063 Uiso 1 1 calc R U . . .
C24 C 0.7685(6) 0.5212(5) 0.3870(3) 0.118(2) Uani 1 1 d . . . . .
H24A H 0.794459 0.603964 0.384759 0.177 Uiso 1 1 calc R U . . .
H24B H 0.700181 0.490172 0.412801 0.177 Uiso 1 1 calc R U . . .
H24C H 0.834426 0.510605 0.410497 0.177 Uiso 1 1 calc R U . . .
C4 C 1.0422(3) 0.4943(3) 0.2898(2) 0.0697(10) Uani 1 1 d . . . . .
C1 C 1.0878(6) 0.3182(6) 0.4091(3) 0.135(3) Uani 1 1 d . . . . .
H1A H 1.119064 0.341114 0.458512 0.203 Uiso 1 1 calc R U . . .
H1B H 1.071998 0.237891 0.396285 0.203 Uiso 1 1 calc R U . . .
H1C H 1.146788 0.369394 0.381867 0.203 Uiso 1 1 calc R U . . .
C11 C 0.5192(3) 0.3037(3) 0.08610(17) 0.0501(7) Uani 1 1 d . . . . .
C17 C 0.3288(3) -0.2226(3) 0.12784(19) 0.0553(8) Uani 1 1 d . . . . .
H17 H 0.253228 -0.230285 0.108889 0.066 Uiso 1 1 calc R U . . .
C6 C 0.9996(4) 0.5239(3) 0.1695(2) 0.0719(11) Uani 1 1 d . . . . .
C2 C 0.9717(4) 0.3278(4) 0.39449(19) 0.0826(14) Uani 1 1 d . . . . .
H2A H 0.912396 0.276981 0.422465 0.099 Uiso 1 1 calc R U . . .
H2B H 0.987323 0.408724 0.408021 0.099 Uiso 1 1 calc R U . . .
C9 C 0.8481(3) 0.3575(3) 0.07907(18) 0.0542(8) Uani 1 1 d . . . . .
H9A H 0.868626 0.423132 0.051315 0.065 Uiso 1 1 calc R U . . .
H9B H 0.878614 0.305909 0.058682 0.065 Uiso 1 1 calc R U . . .
C38 C 0.8211(3) -0.0874(3) 0.47104(17) 0.0536(8) Uani 1 1 d . . . . .
H38A H 0.834846 -0.140995 0.500149 0.064 Uiso 1 1 calc R U . . .
H38B H 0.859724 -0.009360 0.498010 0.064 Uiso 1 1 calc R U . . .
C36 C 0.4307(4) -0.4245(3) 0.3701(3) 0.0770(12) Uani 1 1 d . . . . .
H36A H 0.460355 -0.420404 0.325381 0.115 Uiso 1 1 calc R U . . .
H36B H 0.456253 -0.471569 0.397868 0.115 Uiso 1 1 calc R U . . .
H36C H 0.343104 -0.459877 0.362564 0.115 Uiso 1 1 calc R U . . .
C13 C 0.4782(4) 0.3949(3) 0.1148(3) 0.0743(11) Uani 1 1 d . . . . .
H13A H 0.512583 0.464246 0.090997 0.111 Uiso 1 1 calc R U . . .
H13B H 0.390687 0.360611 0.106427 0.111 Uiso 1 1 calc R U . . .
H13C H 0.505783 0.416354 0.164623 0.111 Uiso 1 1 calc R U . . .
C26 C 0.5785(3) 0.2643(3) 0.33064(17) 0.0495(7) Uani 1 1 d . . . . .
C46 C 1.1048(5) 0.1749(7) 0.1998(4) 0.129(3) Uani 1 1 d . . . . .
H46A H 1.140314 0.184081 0.156754 0.194 Uiso 1 1 calc R U . . .
H46B H 1.107185 0.248313 0.217565 0.194 Uiso 1 1 calc R U . . .
H46C H 1.150012 0.152772 0.234163 0.194 Uiso 1 1 calc R U . . .
N7 N 0.8242(4) -0.0305(4) 0.0183(3) 0.1055(15) Uani 1 1 d . . . . .
C22 C 0.6963(4) -0.2768(4) 0.2253(3) 0.0802(12) Uani 1 1 d . . . . .
H22A H 0.759785 -0.256035 0.265120 0.096 Uiso 1 1 calc R U . . .
H22B H 0.625685 -0.348409 0.232494 0.096 Uiso 1 1 calc R U . . .
C5 C 1.0629(4) 0.5674(3) 0.2366(3) 0.0810(13) Uani 1 1 d . . . . .
C25 C 0.7329(5) 0.4588(3) 0.3160(3) 0.0819(13) Uani 1 1 d . . . . .
H25A H 0.667386 0.471051 0.292148 0.098 Uiso 1 1 calc R U . . .
H25B H 0.801686 0.491492 0.289843 0.098 Uiso 1 1 calc R U . . .
C23 C 0.7379(6) -0.2942(6) 0.1625(3) 0.129(2) Uani 1 1 d . . . . .
H23A H 0.760243 -0.357121 0.164719 0.193 Uiso 1 1 calc R U . . .
H23B H 0.674290 -0.314635 0.123498 0.193 Uiso 1 1 calc R U . . .
H23C H 0.807755 -0.222697 0.155970 0.193 Uiso 1 1 calc R U . . .
N6 N 0.7587(3) 0.0079(3) 0.02671(16) 0.0576(7) Uani 1 1 d . . . . .
Cl1 Cl 0.96703(18) 0.1954(2) -0.08789(12) 0.1418(7) Uani 1 1 d . . . . .
Cl2 Cl 1.1478(2) 0.3564(2) 0.02508(15) 0.1695(9) Uani 1 1 d . . . . .
C47 C 1.0623(6) 0.2145(6) -0.0103(4) 0.121(2) Uani 1 1 d . . . . .
H47A H 1.012719 0.171210 0.024209 0.145 Uiso 1 1 calc R U . . .
H47B H 1.116191 0.180281 -0.019795 0.145 Uiso 1 1 calc R U . . .
H2N H 0.455(3) 0.069(3) 0.063(2) 0.051(9) Uiso 1 1 d . . . . .
H4N H 0.443(3) -0.108(3) 0.4277(19) 0.045(9) Uiso 1 1 d . . . . .
H1N H 0.687(3) 0.272(3) 0.035(2) 0.048(10) Uiso 1 1 d . . . . .
H3N H 0.664(3) -0.131(3) 0.4942(19) 0.043(9) 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
Zn1 N5 2.011(3) . ?
Zn1 O1 2.0214(19) . ?
Zn1 O2 2.0548(19) . ?
Zn1 N2 2.084(2) . ?
Zn1 N1 2.140(3) . ?
Zn1 Zn2 3.1596(5) . ?
Zn2 O1 1.9945(19) . ?
Zn2 O5 2.0032(19) . ?
Zn2 O6 2.0276(19) . ?
Zn2 O2 2.0381(19) . ?
Zn2 O3 2.307(2) . ?
Zn2 O7 2.334(2) . ?
Zn2 Zn3 3.1546(5) . ?
Zn3 N8 2.005(3) . ?
Zn3 O5 2.032(2) . ?
Zn3 O6 2.055(2) . ?
Zn3 N4 2.092(2) . ?
Zn3 N3 2.149(3) . ?
O3 C3 1.370(4) . ?
O3 C2 1.427(4) . ?
O7 C43 1.382(4) . ?
O7 C45 1.423(4) . ?
O2 C21 1.336(3) . ?
O5 C44 1.339(3) . ?
O8 C26 1.375(4) . ?
O8 C25 1.414(4) . ?
O1 C8 1.338(3) . ?
O4 C20 1.374(4) . ?
O4 C22 1.439(5) . ?
O6 C31 1.332(3) . ?
N4 C33 1.487(4) . ?
N4 C32 1.493(4) . ?
N4 H4N 0.85(4) . ?
N1 C10 1.476(4) . ?
N1 C9 1.484(4) . ?
N1 H1N 0.76(4) . ?
N2 C14 1.488(4) . ?
N2 C15 1.494(4) . ?
N2 H2N 0.86(4) . ?
N5 N6 1.175(4) . ?
N9 N10 1.135(4) . ?
N9 N8 1.182(4) . ?
N3 C37 1.473(4) . ?
N3 C38 1.485(4) . ?
N3 H3N 0.81(3) . ?
C33 C34 1.535(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C19 C20 1.379(4) . ?
C19 C18 1.385(5) . ?
C19 H19 0.9300 . ?
C32 C30 1.501(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C42 C43 1.376(5) . ?
C42 C41 1.387(5) . ?
C42 H42 0.9300 . ?
C20 C21 1.407(4) . ?
C43 C44 1.399(4) . ?
C15 C16 1.505(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C44 C39 1.396(4) . ?
C16 C17 1.398(4) . ?
C16 C21 1.398(4) . ?
C40 C41 1.365(6) . ?
C40 C39 1.393(5) . ?
C40 H40 0.9300 . ?
C30 C31 1.402(4) . ?
C30 C29 1.407(5) . ?
C31 C26 1.407(4) . ?
C3 C4 1.394(5) . ?
C3 C8 1.399(4) . ?
C28 C29 1.383(6) . ?
C28 C27 1.395(6) . ?
C7 C8 1.396(4) . ?
C7 C6 1.404(5) . ?
C7 C9 1.499(5) . ?
C34 C35 1.524(5) . ?
C34 C37 1.527(5) . ?
C34 C36 1.541(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C41 H41 0.9300 . ?
C45 C46 1.492(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C12 C11 1.530(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C39 C38 1.506(5) . ?
C18 C17 1.374(5) . ?
C18 H18 0.9300 . ?
C27 C26 1.391(5) . ?
C14 C11 1.529(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C10 C11 1.530(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C24 C25 1.449(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C4 C5 1.390(6) . ?
C1 C2 1.498(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C11 C13 1.551(5) . ?
C17 H17 0.9300 . ?
C6 C5 1.377(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
N7 N6 1.136(5) . ?
C22 C23 1.394(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
Cl1 C47 1.736(7) . ?
Cl2 C47 1.682(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?

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
N5 Zn1 O1 118.81(11) . . ?
N5 Zn1 O2 102.61(10) . . ?
O1 Zn1 O2 76.30(7) . . ?
N5 Zn1 N2 108.75(11) . . ?
O1 Zn1 N2 132.37(9) . . ?
O2 Zn1 N2 91.81(9) . . ?
N5 Zn1 N1 93.89(11) . . ?
O1 Zn1 N1 88.01(10) . . ?
O2 Zn1 N1 161.24(9) . . ?
N2 Zn1 N1 91.28(10) . . ?
N5 Zn1 Zn2 122.43(8) . . ?
O1 Zn1 Zn2 37.82(5) . . ?
O2 Zn1 Zn2 39.28(5) . . ?
N2 Zn1 Zn2 112.14(7) . . ?
N1 Zn1 Zn2 123.21(8) . . ?
O1 Zn2 O5 155.90(8) . . ?
O1 Zn2 O6 120.53(8) . . ?
O5 Zn2 O6 77.64(8) . . ?
O1 Zn2 O2 77.27(8) . . ?
O5 Zn2 O2 119.21(8) . . ?
O6 Zn2 O2 95.32(9) . . ?
O1 Zn2 O3 73.25(8) . . ?
O5 Zn2 O3 89.82(8) . . ?
O6 Zn2 O3 96.84(9) . . ?
O2 Zn2 O3 150.35(8) . . ?
O1 Zn2 O7 88.52(8) . . ?
O5 Zn2 O7 72.75(8) . . ?
O6 Zn2 O7 150.32(8) . . ?
O2 Zn2 O7 97.22(9) . . ?
O3 Zn2 O7 85.22(9) . . ?
O1 Zn2 Zn3 159.65(6) . . ?
O5 Zn2 Zn3 38.90(6) . . ?
O6 Zn2 Zn3 39.72(6) . . ?
O2 Zn2 Zn3 105.68(6) . . ?
O3 Zn2 Zn3 100.93(6) . . ?
O7 Zn2 Zn3 110.72(6) . . ?
O1 Zn2 Zn1 38.42(5) . . ?
O5 Zn2 Zn1 157.73(6) . . ?
O6 Zn2 Zn1 107.13(6) . . ?
O2 Zn2 Zn1 39.66(5) . . ?
O3 Zn2 Zn1 110.72(6) . . ?
O7 Zn2 Zn1 99.64(5) . . ?
Zn3 Zn2 Zn1 137.582(14) . . ?
N8 Zn3 O5 117.04(11) . . ?
N8 Zn3 O6 103.84(11) . . ?
O5 Zn3 O6 76.39(8) . . ?
N8 Zn3 N4 109.24(11) . . ?
O5 Zn3 N4 133.68(9) . . ?
O6 Zn3 N4 91.31(9) . . ?
N8 Zn3 N3 93.67(12) . . ?
O5 Zn3 N3 88.98(10) . . ?
O6 Zn3 N3 160.90(10) . . ?
N4 Zn3 N3 90.03(10) . . ?
N8 Zn3 Zn2 122.73(8) . . ?
O5 Zn3 Zn2 38.25(5) . . ?
O6 Zn3 Zn2 39.09(5) . . ?
N4 Zn3 Zn2 111.94(7) . . ?
N3 Zn3 Zn2 123.75(8) . . ?
C3 O3 C2 121.1(3) . . ?
C3 O3 Zn2 112.44(17) . . ?
C2 O3 Zn2 125.6(2) . . ?
C43 O7 C45 120.6(3) . . ?
C43 O7 Zn2 111.78(17) . . ?
C45 O7 Zn2 126.7(2) . . ?
C21 O2 Zn2 140.20(17) . . ?
C21 O2 Zn1 117.92(16) . . ?
Zn2 O2 Zn1 101.06(8) . . ?
C44 O5 Zn2 122.24(18) . . ?
C44 O5 Zn3 129.69(18) . . ?
Zn2 O5 Zn3 102.85(9) . . ?
C26 O8 C25 119.8(3) . . ?
C8 O1 Zn2 122.37(18) . . ?
C8 O1 Zn1 130.87(18) . . ?
Zn2 O1 Zn1 103.76(8) . . ?
C20 O4 C22 121.5(3) . . ?
C31 O6 Zn2 139.80(18) . . ?
C31 O6 Zn3 118.41(17) . . ?
Zn2 O6 Zn3 101.19(8) . . ?
C33 N4 C32 106.7(2) . . ?
C33 N4 Zn3 115.4(2) . . ?
C32 N4 Zn3 113.47(18) . . ?
C33 N4 H4N 106(2) . . ?
C32 N4 H4N 108(2) . . ?
Zn3 N4 H4N 106(2) . . ?
C10 N1 C9 112.2(3) . . ?
C10 N1 Zn1 115.6(2) . . ?
C9 N1 Zn1 109.8(2) . . ?
C10 N1 H1N 106(3) . . ?
C9 N1 H1N 108(3) . . ?
Zn1 N1 H1N 104(3) . . ?
C14 N2 C15 107.1(2) . . ?
C14 N2 Zn1 115.21(19) . . ?
C15 N2 Zn1 113.15(18) . . ?
C14 N2 H2N 109(2) . . ?
C15 N2 H2N 109(2) . . ?
Zn1 N2 H2N 104(2) . . ?
N6 N5 Zn1 128.5(2) . . ?
N10 N9 N8 176.4(4) . . ?
C37 N3 C38 112.2(3) . . ?
C37 N3 Zn3 117.4(2) . . ?
C38 N3 Zn3 109.01(19) . . ?
C37 N3 H3N 105(2) . . ?
C38 N3 H3N 105(2) . . ?
Zn3 N3 H3N 107(2) . . ?
N9 N8 Zn3 132.0(2) . . ?
N4 C33 C34 117.2(3) . . ?
N4 C33 H33A 108.0 . . ?
C34 C33 H33A 108.0 . . ?
N4 C33 H33B 108.0 . . ?
C34 C33 H33B 108.0 . . ?
H33A C33 H33B 107.2 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
N4 C32 C30 116.9(2) . . ?
N4 C32 H32A 108.1 . . ?
C30 C32 H32A 108.1 . . ?
N4 C32 H32B 108.1 . . ?
C30 C32 H32B 108.1 . . ?
H32A C32 H32B 107.3 . . ?
C43 C42 C41 119.5(4) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
O4 C20 C19 124.4(3) . . ?
O4 C20 C21 114.9(3) . . ?
C19 C20 C21 120.6(3) . . ?
C42 C43 O7 125.7(3) . . ?
C42 C43 C44 121.1(3) . . ?
O7 C43 C44 113.2(3) . . ?
N2 C15 C16 116.5(2) . . ?
N2 C15 H15A 108.2 . . ?
C16 C15 H15A 108.2 . . ?
N2 C15 H15B 108.2 . . ?
C16 C15 H15B 108.2 . . ?
H15A C15 H15B 107.3 . . ?
O5 C44 C39 122.4(3) . . ?
O5 C44 C43 118.6(3) . . ?
C39 C44 C43 119.0(3) . . ?
C17 C16 C21 119.6(3) . . ?
C17 C16 C15 120.5(3) . . ?
C21 C16 C15 119.2(3) . . ?
O2 C21 C16 120.1(3) . . ?
O2 C21 C20 121.1(3) . . ?
C16 C21 C20 118.8(3) . . ?
C41 C40 C39 121.5(3) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 C32 119.3(3) . . ?
C29 C30 C32 120.1(3) . . ?
O6 C31 C30 120.0(3) . . ?
O6 C31 C26 121.3(3) . . ?
C30 C31 C26 118.7(3) . . ?
O3 C3 C4 125.4(3) . . ?
O3 C3 C8 113.6(2) . . ?
C4 C3 C8 121.1(3) . . ?
C29 C28 C27 120.5(3) . . ?
C8 C7 C6 119.0(3) . . ?
C8 C7 C9 120.9(3) . . ?
C6 C7 C9 120.1(3) . . ?
O1 C8 C7 122.3(3) . . ?
O1 C8 C3 118.1(3) . . ?
C7 C8 C3 119.6(3) . . ?
C35 C34 C37 111.7(3) . . ?
C35 C34 C33 111.5(3) . . ?
C37 C34 C33 112.5(3) . . ?
C35 C34 C36 109.1(3) . . ?
C37 C34 C36 106.2(3) . . ?
C33 C34 C36 105.7(3) . . ?
N3 C37 C34 114.2(3) . . ?
N3 C37 H37A 108.7 . . ?
C34 C37 H37A 108.7 . . ?
N3 C37 H37B 108.7 . . ?
C34 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C40 C41 C42 120.0(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
O7 C45 C46 111.8(4) . . ?
O7 C45 H45A 109.3 . . ?
C46 C45 H45A 109.3 . . ?
O7 C45 H45B 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C40 C39 C44 118.8(3) . . ?
C40 C39 C38 120.3(3) . . ?
C44 C39 C38 120.8(3) . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C26 C27 C28 119.4(3) . . ?
C28 C29 C30 120.2(3) . . ?
N2 C14 C11 117.2(3) . . ?
N2 C14 H14A 108.0 . . ?
C11 C14 H14A 108.0 . . ?
N2 C14 H14B 108.0 . . ?
C11 C14 H14B 108.0 . . ?
H14A C14 H14B 107.2 . . ?
N1 C10 C11 113.4(3) . . ?
N1 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
N1 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 C4 C3 118.8(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C14 C11 C10 113.1(3) . . ?
C14 C11 C12 111.4(3) . . ?
C10 C11 C12 111.4(3) . . ?
C14 C11 C13 105.6(3) . . ?
C10 C11 C13 106.5(3) . . ?
C12 C11 C13 108.4(3) . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C5 C6 C7 120.8(4) . . ?
O3 C2 C1 110.5(4) . . ?
O3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
O3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N1 C9 C7 114.1(3) . . ?
N1 C9 H9A 108.7 . . ?
C7 C9 H9A 108.7 . . ?
N1 C9 H9B 108.7 . . ?
C7 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N3 C38 C39 113.7(3) . . ?
N3 C38 H38A 108.8 . . ?
C39 C38 H38A 108.8 . . ?
N3 C38 H38B 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O8 C26 C27 124.2(3) . . ?
O8 C26 C31 114.6(3) . . ?
C27 C26 C31 121.1(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C23 C22 O4 107.0(5) . . ?
C23 C22 H22A 110.3 . . ?
O4 C22 H22A 110.3 . . ?
C23 C22 H22B 110.3 . . ?
O4 C22 H22B 110.3 . . ?
H22A C22 H22B 108.6 . . ?
C6 C5 C4 120.8(3) . . ?
O8 C25 C24 112.2(4) . . ?
O8 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
O8 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 N6 N5 176.2(4) . . ?
Cl2 C47 Cl1 114.4(4) . . ?
Cl2 C47 H47A 108.7 . . ?
Cl1 C47 H47A 108.7 . . ?
Cl2 C47 H47B 108.7 . . ?
Cl1 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C32 N4 C33 C34 -172.8(3) . . . . ?
Zn3 N4 C33 C34 60.1(3) . . . . ?
C33 N4 C32 C30 -170.5(3) . . . . ?
Zn3 N4 C32 C30 -42.2(3) . . . . ?
C22 O4 C20 C19 13.2(5) . . . . ?
C22 O4 C20 C21 -171.6(3) . . . . ?
C18 C19 C20 O4 174.7(3) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C41 C42 C43 O7 -178.9(3) . . . . ?
C41 C42 C43 C44 0.3(5) . . . . ?
C45 O7 C43 C42 0.9(5) . . . . ?
Zn2 O7 C43 C42 170.9(3) . . . . ?
C45 O7 C43 C44 -178.4(3) . . . . ?
Zn2 O7 C43 C44 -8.4(3) . . . . ?
C14 N2 C15 C16 -171.6(3) . . . . ?
Zn1 N2 C15 C16 -43.6(3) . . . . ?
Zn2 O5 C44 C39 -170.7(2) . . . . ?
Zn3 O5 C44 C39 -20.8(4) . . . . ?
Zn2 O5 C44 C43 9.8(3) . . . . ?
Zn3 O5 C44 C43 159.7(2) . . . . ?
C42 C43 C44 O5 -178.8(3) . . . . ?
O7 C43 C44 O5 0.6(4) . . . . ?
C42 C43 C44 C39 1.7(4) . . . . ?
O7 C43 C44 C39 -179.0(3) . . . . ?
N2 C15 C16 C17 -125.6(3) . . . . ?
N2 C15 C16 C21 63.7(4) . . . . ?
Zn2 O2 C21 C16 122.3(3) . . . . ?
Zn1 O2 C21 C16 -45.0(3) . . . . ?
Zn2 O2 C21 C20 -57.5(4) . . . . ?
Zn1 O2 C21 C20 135.2(2) . . . . ?
C17 C16 C21 O2 176.6(3) . . . . ?
C15 C16 C21 O2 -12.6(4) . . . . ?
C17 C16 C21 C20 -3.6(4) . . . . ?
C15 C16 C21 C20 167.2(3) . . . . ?
O4 C20 C21 O2 7.3(4) . . . . ?
C19 C20 C21 O2 -177.3(3) . . . . ?
O4 C20 C21 C16 -172.5(3) . . . . ?
C19 C20 C21 C16 2.9(4) . . . . ?
N4 C32 C30 C31 63.1(4) . . . . ?
N4 C32 C30 C29 -126.1(3) . . . . ?
Zn2 O6 C31 C30 124.2(3) . . . . ?
Zn3 O6 C31 C30 -44.8(3) . . . . ?
Zn2 O6 C31 C26 -55.2(4) . . . . ?
Zn3 O6 C31 C26 135.8(2) . . . . ?
C29 C30 C31 O6 176.0(3) . . . . ?
C32 C30 C31 O6 -13.1(4) . . . . ?
C29 C30 C31 C26 -4.6(4) . . . . ?
C32 C30 C31 C26 166.3(3) . . . . ?
C2 O3 C3 C4 6.5(6) . . . . ?
Zn2 O3 C3 C4 176.2(3) . . . . ?
C2 O3 C3 C8 -173.1(3) . . . . ?
Zn2 O3 C3 C8 -3.3(3) . . . . ?
Zn2 O1 C8 C7 -176.0(2) . . . . ?
Zn1 O1 C8 C7 -18.9(4) . . . . ?
Zn2 O1 C8 C3 4.5(4) . . . . ?
Zn1 O1 C8 C3 161.6(2) . . . . ?
C6 C7 C8 O1 179.4(3) . . . . ?
C9 C7 C8 O1 -3.1(5) . . . . ?
C6 C7 C8 C3 -1.1(5) . . . . ?
C9 C7 C8 C3 176.4(3) . . . . ?
O3 C3 C8 O1 -0.2(4) . . . . ?
C4 C3 C8 O1 -179.8(3) . . . . ?
O3 C3 C8 C7 -179.7(3) . . . . ?
C4 C3 C8 C7 0.7(5) . . . . ?
N4 C33 C34 C35 59.7(4) . . . . ?
N4 C33 C34 C37 -66.5(4) . . . . ?
N4 C33 C34 C36 178.1(3) . . . . ?
C38 N3 C37 C34 173.4(3) . . . . ?
Zn3 N3 C37 C34 -59.2(4) . . . . ?
C35 C34 C37 N3 -61.5(4) . . . . ?
C33 C34 C37 N3 64.7(4) . . . . ?
C36 C34 C37 N3 179.7(3) . . . . ?
C39 C40 C41 C42 1.0(5) . . . . ?
C43 C42 C41 C40 -1.7(5) . . . . ?
C43 O7 C45 C46 -81.7(5) . . . . ?
Zn2 O7 C45 C46 109.9(4) . . . . ?
C41 C40 C39 C44 1.0(5) . . . . ?
C41 C40 C39 C38 -176.1(3) . . . . ?
O5 C44 C39 C40 178.1(3) . . . . ?
C43 C44 C39 C40 -2.3(4) . . . . ?
O5 C44 C39 C38 -4.7(4) . . . . ?
C43 C44 C39 C38 174.8(3) . . . . ?
C20 C19 C18 C17 -1.8(6) . . . . ?
C29 C28 C27 C26 -3.5(6) . . . . ?
C27 C28 C29 C30 2.1(6) . . . . ?
C31 C30 C29 C28 2.0(5) . . . . ?
C32 C30 C29 C28 -168.9(3) . . . . ?
C15 N2 C14 C11 -175.4(3) . . . . ?
Zn1 N2 C14 C11 57.8(3) . . . . ?
C9 N1 C10 C11 172.0(3) . . . . ?
Zn1 N1 C10 C11 -61.0(3) . . . . ?
O3 C3 C4 C5 -179.2(4) . . . . ?
C8 C3 C4 C5 0.3(6) . . . . ?
N2 C14 C11 C10 -66.0(4) . . . . ?
N2 C14 C11 C12 60.3(4) . . . . ?
N2 C14 C11 C13 177.8(3) . . . . ?
N1 C10 C11 C14 66.8(4) . . . . ?
N1 C10 C11 C12 -59.6(4) . . . . ?
N1 C10 C11 C13 -177.6(3) . . . . ?
C19 C18 C17 C16 1.1(6) . . . . ?
C21 C16 C17 C18 1.6(5) . . . . ?
C15 C16 C17 C18 -169.0(3) . . . . ?
C8 C7 C6 C5 0.4(6) . . . . ?
C9 C7 C6 C5 -177.1(4) . . . . ?
C3 O3 C2 C1 -90.6(5) . . . . ?
Zn2 O3 C2 C1 101.1(4) . . . . ?
C10 N1 C9 C7 61.0(4) . . . . ?
Zn1 N1 C9 C7 -69.1(3) . . . . ?
C8 C7 C9 N1 51.9(4) . . . . ?
C6 C7 C9 N1 -130.6(4) . . . . ?
C37 N3 C38 C39 62.3(4) . . . . ?
Zn3 N3 C38 C39 -69.5(3) . . . . ?
C40 C39 C38 N3 -127.5(3) . . . . ?
C44 C39 C38 N3 55.3(4) . . . . ?
C25 O8 C26 C27 10.7(5) . . . . ?
C25 O8 C26 C31 -172.4(3) . . . . ?
C28 C27 C26 O8 177.6(3) . . . . ?
C28 C27 C26 C31 0.8(5) . . . . ?
O6 C31 C26 O8 5.6(4) . . . . ?
C30 C31 C26 O8 -173.8(3) . . . . ?
O6 C31 C26 C27 -177.4(3) . . . . ?
C30 C31 C26 C27 3.2(5) . . . . ?
C20 O4 C22 C23 82.9(5) . . . . ?
C7 C6 C5 C4 0.6(8) . . . . ?
C3 C4 C5 C6 -1.0(7) . . . . ?
C26 O8 C25 C24 77.8(6) . . . . ?

_refine_diff_density_max         0.879
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.098

