# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2082611'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay'
;Jadavpur University, kolkata
India
;
_audit_update_record             
;
2021-05-09 deposited with the CCDC.	2021-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H56 N9 O9 Zn2'
_chemical_formula_weight         985.71

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      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A b a 2'
_space_group_name_Hall           'A 2 -2ac'

_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'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1, z+1/2'
'x+1/2, -y+1, z+1/2'

_cell_length_a                   26.205(11)
_cell_length_b                   25.903(11)
_cell_length_c                   14.652(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9945(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      1.754
_cell_measurement_theta_max      27.137

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             4120
_exptl_transmission_factor_min   0.546
_exptl_transmission_factor_max   0.736
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    1.024
_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            166664
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.754
_diffrn_reflns_theta_max         27.137
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10962
_reflns_number_gt                9714
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0758P)²+10.6573P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10962
_refine_ls_number_parameters     578
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
O3 O 0.42687(16) 0.51787(16) 0.4244(3) 0.0546(11) Uani 1 1 d . . . . .
H3A H 0.449748 0.543407 0.442136 0.065 Uiso 1 1 calc R U . . .
H3B H 0.434748 0.496247 0.375685 0.065 Uiso 1 1 calc R U . . .
O8 O 0.48417(17) 0.42727(15) 1.5664(3) 0.0544(10) Uani 1 1 d . . . . .
H8A H 0.458801 0.450048 1.547744 0.065 Uiso 1 1 calc R U . . .
H8B H 0.505744 0.436106 1.614306 0.065 Uiso 1 1 calc R U . . .
O3A O 0.46193(19) 0.44311(17) 0.3066(3) 0.0602(11) Uani 1 1 d . . . . .
O8A O 0.55636(17) 0.46081(18) 1.6881(3) 0.0593(11) Uani 1 1 d . . . . .
Zn1 Zn 0.36056(2) 0.50942(2) 0.49097(4) 0.03681(15) Uani 1 1 d . . . . .
Zn2 Zn 0.49237(2) 0.35905(2) 1.50323(4) 0.03700(14) Uani 1 1 d . . . . .
O1 O 0.38557(14) 0.45706(14) 0.5846(3) 0.0442(8) Uani 1 1 d . . . . .
O5 O 0.35034(18) 0.60543(17) 0.7507(3) 0.0576(11) Uani 1 1 d . . . . .
O2 O 0.35273(17) 0.56034(15) 0.5924(3) 0.0512(10) Uani 1 1 d . . . . .
O6 O 0.54410(14) 0.38204(14) 1.4086(3) 0.0424(8) Uani 1 1 d . . . . .
O10 O 0.57098(18) 0.39820(17) 1.2396(3) 0.0572(11) Uani 1 1 d . . . . .
O9 O 0.39317(17) 0.35043(17) 1.2467(3) 0.0548(10) Uani 1 1 d . . . . .
O7 O 0.44050(15) 0.35135(16) 1.4034(3) 0.0501(10) Uani 1 1 d . . . . .
O4 O 0.40213(19) 0.43043(19) 0.7540(3) 0.0627(12) Uani 1 1 d . . . . .
N2 N 0.32218(18) 0.44734(17) 0.4274(3) 0.0439(10) Uani 1 1 d . . . . .
N1 N 0.31739(17) 0.55948(16) 0.4080(3) 0.0397(9) Uani 1 1 d . . . . .
C16 C 0.2950(2) 0.6220(2) 0.5255(4) 0.0444(12) Uani 1 1 d . . . . .
N4 N 0.44306(16) 0.31624(18) 1.5877(3) 0.0414(9) Uani 1 1 d . . . . .
N3 N 0.55413(16) 0.32080(17) 1.5679(3) 0.0412(9) Uani 1 1 d . . . . .
C40 C 0.3787(2) 0.29502(19) 1.4738(4) 0.0421(11) Uani 1 1 d . . . . .
C8 C 0.3549(2) 0.4224(2) 0.6180(4) 0.0437(12) Uani 1 1 d . . . . .
C7 C 0.3154(2) 0.3981(2) 0.5704(4) 0.0472(13) Uani 1 1 d . . . . .
C6 C 0.2850(2) 0.3596(2) 0.6108(6) 0.0610(17) Uani 1 1 d . . . . .
H6 H 0.259308 0.343771 0.577103 0.073 Uiso 1 1 calc R U . . .
C5 C 0.2932(3) 0.3451(3) 0.7002(6) 0.071(2) Uani 1 1 d . . . . .
H5 H 0.272992 0.319720 0.726867 0.085 Uiso 1 1 calc R U . . .
C4 C 0.3316(3) 0.3687(3) 0.7500(5) 0.0661(19) Uani 1 1 d . . . . .
H4 H 0.336641 0.359093 0.810486 0.079 Uiso 1 1 calc R U . . .
C3 C 0.3625(2) 0.4057(2) 0.7127(4) 0.0491(13) Uani 1 1 d . . . . .
C2 C 0.4108(3) 0.4176(4) 0.8480(5) 0.075(2) Uani 1 1 d . . . . .
H2A H 0.416221 0.380779 0.854706 0.090 Uiso 1 1 calc R U . . .
H2B H 0.381621 0.427524 0.884799 0.090 Uiso 1 1 calc R U . . .
C1 C 0.4569(4) 0.4466(5) 0.8769(6) 0.104(3) Uani 1 1 d . . . . .
H1A H 0.464197 0.439187 0.939730 0.156 Uiso 1 1 calc R U . . .
H1B H 0.485431 0.436475 0.839814 0.156 Uiso 1 1 calc R U . . .
H1C H 0.451006 0.482983 0.869754 0.156 Uiso 1 1 calc R U . . .
C9 C 0.3060(2) 0.4089(2) 0.4730(5) 0.0504(14) Uani 1 1 d . . . . .
H9 H 0.286125 0.385068 0.441562 0.060 Uiso 1 1 calc R U . . .
C10 C 0.3123(3) 0.4490(2) 0.3283(4) 0.0539(15) Uani 1 1 d . . . . .
H10A H 0.293867 0.418023 0.311127 0.065 Uiso 1 1 calc R U . . .
H10B H 0.344722 0.448576 0.296469 0.065 Uiso 1 1 calc R U . . .
C11 C 0.2820(3) 0.4956(2) 0.2960(4) 0.0513(14) Uani 1 1 d . . . . .
C12 C 0.3117(2) 0.5456(2) 0.3109(4) 0.0479(13) Uani 1 1 d . . . . .
H12A H 0.345346 0.542000 0.284006 0.057 Uiso 1 1 calc R U . . .
H12B H 0.294325 0.573429 0.279469 0.057 Uiso 1 1 calc R U . . .
C15 C 0.2956(2) 0.6011(2) 0.4342(4) 0.0439(12) Uani 1 1 d . . . . .
H15 H 0.278260 0.619853 0.389813 0.053 Uiso 1 1 calc R U . . .
C17 C 0.2654(3) 0.6671(2) 0.5396(4) 0.0578(16) Uani 1 1 d . . . . .
H17 H 0.246734 0.680579 0.491177 0.069 Uiso 1 1 calc R U . . .
C18 C 0.2635(3) 0.6909(3) 0.6218(5) 0.0674(19) Uani 1 1 d . . . . .
H18 H 0.244042 0.720664 0.629435 0.081 Uiso 1 1 calc R U . . .
C19 C 0.2913(3) 0.6703(2) 0.6956(5) 0.0577(15) Uani 1 1 d . . . . .
H19 H 0.289290 0.685882 0.752670 0.069 Uiso 1 1 calc R U . . .
C20 C 0.3211(2) 0.6276(2) 0.6839(4) 0.0464(12) Uani 1 1 d . . . . .
C22 C 0.3526(3) 0.6317(3) 0.8364(5) 0.0673(19) Uani 1 1 d . . . . .
H22A H 0.319050 0.633357 0.864050 0.081 Uiso 1 1 calc R U . . .
H22B H 0.365170 0.666674 0.828108 0.081 Uiso 1 1 calc R U . . .
C23 C 0.3887(5) 0.6012(4) 0.8961(6) 0.109(4) Uani 1 1 d . . . . .
H23A H 0.391476 0.617567 0.954690 0.163 Uiso 1 1 calc R U . . .
H23B H 0.375891 0.566774 0.903626 0.163 Uiso 1 1 calc R U . . .
H23C H 0.421777 0.599922 0.867866 0.163 Uiso 1 1 calc R U . . .
C21 C 0.3235(2) 0.60085(19) 0.5976(4) 0.0397(11) Uani 1 1 d . . . . .
C13 C 0.2755(4) 0.4899(3) 0.1901(6) 0.081(3) Uani 1 1 d . . . . .
H13A H 0.256503 0.518768 0.166954 0.122 Uiso 1 1 calc R U . . .
H13B H 0.308528 0.489038 0.161679 0.122 Uiso 1 1 calc R U . . .
H13C H 0.257566 0.458513 0.176783 0.122 Uiso 1 1 calc R U . . .
C14 C 0.2294(3) 0.4981(3) 0.3425(7) 0.074(2) Uani 1 1 d . . . . .
H14A H 0.211152 0.527830 0.320841 0.111 Uiso 1 1 calc R U . . .
H14B H 0.210368 0.467462 0.328300 0.111 Uiso 1 1 calc R U . . .
H14C H 0.233795 0.500615 0.407404 0.111 Uiso 1 1 calc R U . . .
C38 C 0.4573(2) 0.3117(2) 1.6849(4) 0.0481(13) Uani 1 1 d . . . . .
H38A H 0.429749 0.294673 1.717460 0.058 Uiso 1 1 calc R U . . .
H38B H 0.461035 0.346043 1.710373 0.058 Uiso 1 1 calc R U . . .
C35 C 0.5068(2) 0.2815(2) 1.7009(4) 0.0507(14) Uani 1 1 d . . . . .
C33 C 0.5537(2) 0.3114(3) 1.6673(4) 0.0504(13) Uani 1 1 d . . . . .
H33A H 0.555036 0.344334 1.698666 0.061 Uiso 1 1 calc R U . . .
H33B H 0.584101 0.292198 1.683667 0.061 Uiso 1 1 calc R U . . .
C32 C 0.5917(2) 0.3031(2) 1.5222(4) 0.0473(13) Uani 1 1 d . . . . .
H32 H 0.615214 0.283112 1.554058 0.057 Uiso 1 1 calc R U . . .
C30 C 0.6020(2) 0.3110(2) 1.4241(4) 0.0456(12) Uani 1 1 d . . . . .
C31 C 0.5782(2) 0.35092(19) 1.3759(4) 0.0400(11) Uani 1 1 d . . . . .
C26 C 0.5948(2) 0.3579(2) 1.2820(4) 0.0465(12) Uani 1 1 d . . . . .
C25 C 0.5837(3) 0.4075(3) 1.1465(5) 0.0692(19) Uani 1 1 d . . . . .
H25A H 0.574656 0.378018 1.109040 0.083 Uiso 1 1 calc R U . . .
H25B H 0.619959 0.414002 1.140072 0.083 Uiso 1 1 calc R U . . .
C24 C 0.5536(4) 0.4540(4) 1.1184(6) 0.094(3) Uani 1 1 d . . . . .
H24A H 0.560796 0.462038 1.055741 0.141 Uiso 1 1 calc R U . . .
H24B H 0.517832 0.447026 1.125306 0.141 Uiso 1 1 calc R U . . .
H24C H 0.562886 0.482813 1.156168 0.141 Uiso 1 1 calc R U . . .
C27 C 0.6313(3) 0.3267(3) 1.2441(5) 0.0585(15) Uani 1 1 d . . . . .
H27 H 0.640928 0.331831 1.183688 0.070 Uiso 1 1 calc R U . . .
C28 C 0.6543(3) 0.2871(3) 1.2946(5) 0.0674(19) Uani 1 1 d . . . . .
H28 H 0.679041 0.266203 1.268102 0.081 Uiso 1 1 calc R U . . .
C29 C 0.6398(2) 0.2796(2) 1.3851(5) 0.0594(16) Uani 1 1 d . . . . .
H29 H 0.655058 0.253697 1.419629 0.071 Uiso 1 1 calc R U . . .
C36 C 0.5038(3) 0.2282(3) 1.6558(6) 0.068(2) Uani 1 1 d . . . . .
H36A H 0.535008 0.209814 1.666459 0.103 Uiso 1 1 calc R U . . .
H36B H 0.475779 0.209167 1.681474 0.103 Uiso 1 1 calc R U . . .
H36C H 0.498605 0.232227 1.591364 0.103 Uiso 1 1 calc R U . . .
C37 C 0.5127(3) 0.2764(4) 1.8062(5) 0.076(2) Uani 1 1 d . . . . .
H37A H 0.543342 0.257669 1.819881 0.113 Uiso 1 1 calc R U . . .
H37B H 0.514493 0.310160 1.833058 0.113 Uiso 1 1 calc R U . . .
H37C H 0.483824 0.258215 1.830650 0.113 Uiso 1 1 calc R U . . .
C39 C 0.4013(2) 0.2950(2) 1.5635(4) 0.0438(12) Uani 1 1 d . . . . .
H39 H 0.383387 0.277625 1.608869 0.053 Uiso 1 1 calc R U . . .
C41 C 0.3327(2) 0.2674(2) 1.4621(5) 0.0542(15) Uani 1 1 d . . . . .
H41 H 0.319631 0.248980 1.511226 0.065 Uiso 1 1 calc R U . . .
C42 C 0.3069(2) 0.2668(3) 1.3817(5) 0.0599(16) Uani 1 1 d . . . . .
H42 H 0.276196 0.249053 1.376373 0.072 Uiso 1 1 calc R U . . .
C43 C 0.3276(2) 0.2936(2) 1.3065(5) 0.0535(14) Uani 1 1 d . . . . .
H43 H 0.311280 0.291980 1.250232 0.064 Uiso 1 1 calc R U . . .
C44 C 0.3713(2) 0.3218(2) 1.3152(4) 0.0449(12) Uani 1 1 d . . . . .
C46 C 0.3670(3) 0.3521(3) 1.1614(5) 0.070(2) Uani 1 1 d . . . . .
H46A H 0.332765 0.365559 1.169400 0.084 Uiso 1 1 calc R U . . .
H46B H 0.364685 0.317756 1.135203 0.084 Uiso 1 1 calc R U . . .
C47 C 0.3978(4) 0.3870(4) 1.1004(6) 0.103(3) Uani 1 1 d . . . . .
H47A H 0.381621 0.389428 1.041795 0.155 Uiso 1 1 calc R U . . .
H47B H 0.399789 0.420776 1.127357 0.155 Uiso 1 1 calc R U . . .
H47C H 0.431539 0.373228 1.093343 0.155 Uiso 1 1 calc R U . . .
C45 C 0.39926(19) 0.3237(2) 1.4006(4) 0.0388(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 Zn1 2.005(4) . ?
O3 H3A 0.9300 . ?
O3 H3B 0.9300 . ?
O8 Zn2 2.006(4) . ?
O8 H8A 0.9300 . ?
O8 H8B 0.9300 . ?
Zn1 O2 1.997(4) . ?
Zn1 O1 2.037(4) . ?
Zn1 N1 2.107(4) . ?
Zn1 N2 2.113(5) . ?
Zn2 O7 2.006(4) . ?
Zn2 O6 2.029(4) . ?
Zn2 N4 2.105(4) . ?
Zn2 N3 2.121(4) . ?
O1 C8 1.302(6) . ?
O5 C20 1.370(7) . ?
O5 C22 1.430(8) . ?
O2 C21 1.302(6) . ?
O6 C31 1.295(6) . ?
O10 C26 1.366(7) . ?
O10 C25 1.425(7) . ?
O9 C44 1.373(7) . ?
O9 C46 1.426(8) . ?
O7 C45 1.297(6) . ?
O4 C3 1.362(8) . ?
O4 C2 1.434(8) . ?
N2 C9 1.272(8) . ?
N2 C10 1.476(8) . ?
N1 C15 1.280(7) . ?
N1 C12 1.475(7) . ?
C16 C21 1.405(8) . ?
C16 C17 1.417(8) . ?
C16 C15 1.443(8) . ?
N4 C39 1.274(7) . ?
N4 C38 1.478(7) . ?
N3 C32 1.277(7) . ?
N3 C33 1.477(7) . ?
C40 C41 1.412(8) . ?
C40 C45 1.411(7) . ?
C40 C39 1.442(8) . ?
C8 C7 1.397(9) . ?
C8 C3 1.467(9) . ?
C7 C6 1.408(8) . ?
C7 C9 1.474(9) . ?
C6 C5 1.378(12) . ?
C6 H6 0.9300 . ?
C5 C4 1.387(12) . ?
C5 H5 0.9300 . ?
C4 C3 1.367(9) . ?
C4 H4 0.9300 . ?
C2 C1 1.486(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C9 H9 0.9300 . ?
C10 C11 1.518(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.526(8) . ?
C11 C14 1.541(11) . ?
C11 C13 1.567(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C15 H15 0.9300 . ?
C17 C18 1.355(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.409(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.364(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.444(8) . ?
C22 C23 1.512(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C38 C35 1.532(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C35 C33 1.533(8) . ?
C35 C36 1.533(10) . ?
C35 C37 1.556(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C32 C30 1.476(9) . ?
C32 H32 0.9300 . ?
C30 C31 1.398(8) . ?
C30 C29 1.404(8) . ?
C31 C26 1.455(8) . ?
C26 C27 1.369(9) . ?
C25 C24 1.497(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C27 C28 1.401(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(10) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 H39 0.9300 . ?
C41 C42 1.358(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.411(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.364(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.451(8) . ?
C46 C47 1.506(12) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 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
Zn1 O3 H3A 120.0 . . ?
Zn1 O3 H3B 120.0 . . ?
H3A O3 H3B 120.0 . . ?
Zn2 O8 H8A 120.0 . . ?
Zn2 O8 H8B 120.0 . . ?
H8A O8 H8B 120.0 . . ?
O2 Zn1 O3 112.28(19) . . ?
O2 Zn1 O1 88.38(16) . . ?
O3 Zn1 O1 96.99(17) . . ?
O2 Zn1 N1 88.13(16) . . ?
O3 Zn1 N1 96.75(18) . . ?
O1 Zn1 N1 166.14(17) . . ?
O2 Zn1 N2 141.41(19) . . ?
O3 Zn1 N2 106.31(19) . . ?
O1 Zn1 N2 86.76(17) . . ?
N1 Zn1 N2 87.62(18) . . ?
O7 Zn2 O8 110.56(19) . . ?
O7 Zn2 O6 89.05(17) . . ?
O8 Zn2 O6 97.38(17) . . ?
O7 Zn2 N4 87.71(17) . . ?
O8 Zn2 N4 97.31(19) . . ?
O6 Zn2 N4 165.17(16) . . ?
O7 Zn2 N3 142.75(18) . . ?
O8 Zn2 N3 106.69(19) . . ?
O6 Zn2 N3 86.14(17) . . ?
N4 Zn2 N3 87.69(17) . . ?
C8 O1 Zn1 120.9(4) . . ?
C20 O5 C22 116.8(5) . . ?
C21 O2 Zn1 129.6(4) . . ?
C31 O6 Zn2 122.1(3) . . ?
C26 O10 C25 117.3(5) . . ?
C44 O9 C46 117.1(5) . . ?
C45 O7 Zn2 130.0(4) . . ?
C3 O4 C2 116.0(6) . . ?
C9 N2 C10 118.8(5) . . ?
C9 N2 Zn1 121.5(4) . . ?
C10 N2 Zn1 119.7(4) . . ?
C15 N1 C12 116.8(5) . . ?
C15 N1 Zn1 125.9(4) . . ?
C12 N1 Zn1 117.4(3) . . ?
C21 C16 C17 120.2(5) . . ?
C21 C16 C15 123.1(5) . . ?
C17 C16 C15 116.7(5) . . ?
C39 N4 C38 116.7(5) . . ?
C39 N4 Zn2 126.2(4) . . ?
C38 N4 Zn2 117.0(3) . . ?
C32 N3 C33 117.7(5) . . ?
C32 N3 Zn2 121.5(4) . . ?
C33 N3 Zn2 120.8(4) . . ?
C41 C40 C45 120.0(5) . . ?
C41 C40 C39 117.5(5) . . ?
C45 C40 C39 122.4(5) . . ?
O1 C8 C7 125.5(6) . . ?
O1 C8 C3 118.3(5) . . ?
C7 C8 C3 116.2(5) . . ?
C8 C7 C6 121.8(6) . . ?
C8 C7 C9 121.4(5) . . ?
C6 C7 C9 116.6(6) . . ?
C5 C6 C7 120.3(7) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C5 C4 119.5(6) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C3 C4 C5 121.9(7) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
O4 C3 C4 127.1(6) . . ?
O4 C3 C8 112.7(5) . . ?
C4 C3 C8 120.2(6) . . ?
O4 C2 C1 106.6(7) . . ?
O4 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
O4 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
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 . . ?
N2 C9 C7 127.0(5) . . ?
N2 C9 H9 116.5 . . ?
C7 C9 H9 116.5 . . ?
N2 C10 C11 115.0(5) . . ?
N2 C10 H10A 108.5 . . ?
C11 C10 H10A 108.5 . . ?
N2 C10 H10B 108.5 . . ?
C11 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 C12 111.3(5) . . ?
C10 C11 C14 111.3(6) . . ?
C12 C11 C14 110.9(5) . . ?
C10 C11 C13 106.9(6) . . ?
C12 C11 C13 106.1(6) . . ?
C14 C11 C13 110.2(7) . . ?
N1 C12 C11 113.4(5) . . ?
N1 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
N1 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N1 C15 C16 126.8(5) . . ?
N1 C15 H15 116.6 . . ?
C16 C15 H15 116.6 . . ?
C18 C17 C16 121.7(6) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 119.3(6) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 120.5(6) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 O5 124.8(6) . . ?
C19 C20 C21 121.6(6) . . ?
O5 C20 C21 113.5(5) . . ?
O5 C22 C23 106.6(6) . . ?
O5 C22 H22A 110.4 . . ?
C23 C22 H22A 110.4 . . ?
O5 C22 H22B 110.4 . . ?
C23 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
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 . . ?
O2 C21 C16 125.6(5) . . ?
O2 C21 C20 117.7(5) . . ?
C16 C21 C20 116.6(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 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C38 C35 113.7(5) . . ?
N4 C38 H38A 108.8 . . ?
C35 C38 H38A 108.8 . . ?
N4 C38 H38B 108.8 . . ?
C35 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C38 C35 C33 111.9(5) . . ?
C38 C35 C36 110.5(6) . . ?
C33 C35 C36 110.9(5) . . ?
C38 C35 C37 106.2(6) . . ?
C33 C35 C37 106.4(6) . . ?
C36 C35 C37 110.8(6) . . ?
N3 C33 C35 114.0(5) . . ?
N3 C33 H33A 108.7 . . ?
C35 C33 H33A 108.7 . . ?
N3 C33 H33B 108.7 . . ?
C35 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
N3 C32 C30 126.9(5) . . ?
N3 C32 H32 116.5 . . ?
C30 C32 H32 116.5 . . ?
C31 C30 C29 122.5(6) . . ?
C31 C30 C32 120.9(5) . . ?
C29 C30 C32 116.3(6) . . ?
O6 C31 C30 125.5(5) . . ?
O6 C31 C26 118.6(5) . . ?
C30 C31 C26 115.9(5) . . ?
O10 C26 C27 125.9(6) . . ?
O10 C26 C31 112.8(5) . . ?
C27 C26 C31 121.3(6) . . ?
O10 C25 C24 106.1(6) . . ?
O10 C25 H25A 110.5 . . ?
C24 C25 H25A 110.5 . . ?
O10 C25 H25B 110.5 . . ?
C24 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
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 . . ?
C26 C27 C28 121.2(6) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 119.2(6) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 119.9(6) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C39 C40 127.3(5) . . ?
N4 C39 H39 116.4 . . ?
C40 C39 H39 116.4 . . ?
C42 C41 C40 122.5(6) . . ?
C42 C41 H41 118.8 . . ?
C40 C41 H41 118.8 . . ?
C41 C42 C43 118.6(6) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
C44 C43 C42 120.9(6) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 O9 124.8(6) . . ?
C43 C44 C45 121.5(6) . . ?
O9 C44 C45 113.7(5) . . ?
O9 C46 C47 106.3(7) . . ?
O9 C46 H46A 110.5 . . ?
C47 C46 H46A 110.5 . . ?
O9 C46 H46B 110.5 . . ?
C47 C46 H46B 110.5 . . ?
H46A C46 H46B 108.7 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O7 C45 C40 125.7(5) . . ?
O7 C45 C44 117.8(5) . . ?
C40 C45 C44 116.4(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C8 C7 34.8(7) . . . . ?
Zn1 O1 C8 C3 -146.9(4) . . . . ?
O1 C8 C7 C6 177.7(5) . . . . ?
C3 C8 C7 C6 -0.6(8) . . . . ?
O1 C8 C7 C9 2.4(8) . . . . ?
C3 C8 C7 C9 -175.9(5) . . . . ?
C8 C7 C6 C5 0.9(9) . . . . ?
C9 C7 C6 C5 176.5(6) . . . . ?
C7 C6 C5 C4 -0.2(10) . . . . ?
C6 C5 C4 C3 -0.8(11) . . . . ?
C2 O4 C3 C4 -3.0(9) . . . . ?
C2 O4 C3 C8 177.8(6) . . . . ?
C5 C4 C3 O4 -178.1(6) . . . . ?
C5 C4 C3 C8 1.1(10) . . . . ?
O1 C8 C3 O4 0.4(7) . . . . ?
C7 C8 C3 O4 178.9(5) . . . . ?
O1 C8 C3 C4 -178.8(5) . . . . ?
C7 C8 C3 C4 -0.4(8) . . . . ?
C3 O4 C2 C1 177.1(7) . . . . ?
C10 N2 C9 C7 174.9(5) . . . . ?
Zn1 N2 C9 C7 -7.1(8) . . . . ?
C8 C7 C9 N2 -17.6(8) . . . . ?
C6 C7 C9 N2 166.9(6) . . . . ?
C9 N2 C10 C11 120.9(6) . . . . ?
Zn1 N2 C10 C11 -57.1(7) . . . . ?
N2 C10 C11 C12 64.8(8) . . . . ?
N2 C10 C11 C14 -59.4(7) . . . . ?
N2 C10 C11 C13 -179.8(6) . . . . ?
C15 N1 C12 C11 -115.4(6) . . . . ?
Zn1 N1 C12 C11 64.7(6) . . . . ?
C10 C11 C12 N1 -69.2(7) . . . . ?
C14 C11 C12 N1 55.3(7) . . . . ?
C13 C11 C12 N1 174.8(6) . . . . ?
C12 N1 C15 C16 178.9(5) . . . . ?
Zn1 N1 C15 C16 -1.2(9) . . . . ?
C21 C16 C15 N1 6.4(10) . . . . ?
C17 C16 C15 N1 -175.9(6) . . . . ?
C21 C16 C17 C18 0.1(11) . . . . ?
C15 C16 C17 C18 -177.7(7) . . . . ?
C16 C17 C18 C19 -0.6(12) . . . . ?
C17 C18 C19 C20 2.0(12) . . . . ?
C18 C19 C20 O5 178.4(7) . . . . ?
C18 C19 C20 C21 -2.8(10) . . . . ?
C22 O5 C20 C19 -5.3(10) . . . . ?
C22 O5 C20 C21 175.9(6) . . . . ?
C20 O5 C22 C23 -177.5(7) . . . . ?
Zn1 O2 C21 C16 -9.3(9) . . . . ?
Zn1 O2 C21 C20 172.9(4) . . . . ?
C17 C16 C21 O2 -178.6(6) . . . . ?
C15 C16 C21 O2 -1.0(9) . . . . ?
C17 C16 C21 C20 -0.8(8) . . . . ?
C15 C16 C21 C20 176.9(5) . . . . ?
C19 C20 C21 O2 -179.8(6) . . . . ?
O5 C20 C21 O2 -0.9(8) . . . . ?
C19 C20 C21 C16 2.2(9) . . . . ?
O5 C20 C21 C16 -179.0(5) . . . . ?
C39 N4 C38 C35 116.8(6) . . . . ?
Zn2 N4 C38 C35 -65.1(6) . . . . ?
N4 C38 C35 C33 69.5(7) . . . . ?
N4 C38 C35 C36 -54.6(7) . . . . ?
N4 C38 C35 C37 -174.8(6) . . . . ?
C32 N3 C33 C35 -121.1(6) . . . . ?
Zn2 N3 C33 C35 55.9(6) . . . . ?
C38 C35 C33 N3 -63.4(7) . . . . ?
C36 C35 C33 N3 60.4(7) . . . . ?
C37 C35 C33 N3 -179.0(6) . . . . ?
C33 N3 C32 C30 -175.3(5) . . . . ?
Zn2 N3 C32 C30 7.8(8) . . . . ?
N3 C32 C30 C31 17.9(9) . . . . ?
N3 C32 C30 C29 -167.7(6) . . . . ?
Zn2 O6 C31 C30 -33.8(7) . . . . ?
Zn2 O6 C31 C26 147.7(4) . . . . ?
C29 C30 C31 O6 -178.2(6) . . . . ?
C32 C30 C31 O6 -4.1(8) . . . . ?
C29 C30 C31 C26 0.4(8) . . . . ?
C32 C30 C31 C26 174.5(5) . . . . ?
C25 O10 C26 C27 2.6(9) . . . . ?
C25 O10 C26 C31 -178.5(6) . . . . ?
O6 C31 C26 O10 0.1(7) . . . . ?
C30 C31 C26 O10 -178.6(5) . . . . ?
O6 C31 C26 C27 179.0(5) . . . . ?
C30 C31 C26 C27 0.4(8) . . . . ?
C26 O10 C25 C24 -178.5(7) . . . . ?
O10 C26 C27 C28 178.3(6) . . . . ?
C31 C26 C27 C28 -0.6(10) . . . . ?
C26 C27 C28 C29 0.0(11) . . . . ?
C27 C28 C29 C30 0.8(11) . . . . ?
C31 C30 C29 C28 -1.0(10) . . . . ?
C32 C30 C29 C28 -175.3(6) . . . . ?
C38 N4 C39 C40 178.6(5) . . . . ?
Zn2 N4 C39 C40 0.7(8) . . . . ?
C41 C40 C39 N4 178.0(6) . . . . ?
C45 C40 C39 N4 -5.8(9) . . . . ?
C45 C40 C41 C42 0.5(9) . . . . ?
C39 C40 C41 C42 176.8(6) . . . . ?
C40 C41 C42 C43 1.8(10) . . . . ?
C41 C42 C43 C44 -3.4(10) . . . . ?
C42 C43 C44 O9 -177.7(6) . . . . ?
C42 C43 C44 C45 2.7(9) . . . . ?
C46 O9 C44 C43 2.5(9) . . . . ?
C46 O9 C44 C45 -177.9(5) . . . . ?
C44 O9 C46 C47 178.1(7) . . . . ?
Zn2 O7 C45 C40 6.0(8) . . . . ?
Zn2 O7 C45 C44 -174.2(4) . . . . ?
C41 C40 C45 O7 178.5(5) . . . . ?
C39 C40 C45 O7 2.4(9) . . . . ?
C41 C40 C45 C44 -1.3(8) . . . . ?
C39 C40 C45 C44 -177.4(5) . . . . ?
C43 C44 C45 O7 179.9(5) . . . . ?
O9 C44 C45 O7 0.2(7) . . . . ?
C43 C44 C45 C40 -0.3(8) . . . . ?
O9 C44 C45 C40 -179.9(5) . . . . ?

_refine_diff_density_max         0.670
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.197

