# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_znp11n3_rt
_database_code_depnum_ccdc_archive 'CCDC 2120412'
loop_
_audit_author_name
_audit_author_address
'Bhaskar Biswas'
;University of North Bengal
India
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_audit_creation_date             2021-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 N8 O6 Zn2'
_chemical_formula_sum            'C30 H28 N8 O6 Zn2'
_chemical_formula_weight         727.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.9766(2)
_cell_length_b                   16.8420(3)
_cell_length_c                   22.9222(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6167.86(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11253
_cell_measurement_temperature    298.0(2)
_cell_measurement_theta_max      29.0610
_cell_measurement_theta_min      2.8110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            69383
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.787
_diffrn_reflns_theta_min         2.499
_diffrn_ambient_temperature      298.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00-180.00  624
  2  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00 -30.00  624
  3  ω    -69.00  14.10   0.30   10.00    --   29.89  54.00  60.00  277
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0385438000
_diffrn_orient_matrix_UB_12      -0.0208818000
_diffrn_orient_matrix_UB_13      -0.0008220000
_diffrn_orient_matrix_UB_21      0.0159181000
_diffrn_orient_matrix_UB_22      0.0279645000
_diffrn_orient_matrix_UB_23      -0.0203277000
_diffrn_orient_matrix_UB_31      0.0152248000
_diffrn_orient_matrix_UB_32      0.0235778000
_diffrn_orient_matrix_UB_33      0.0233145000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6938
_reflns_number_total             11161
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         11161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0678P)²+1.4852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1419
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C28(H28), C8(H8), C25(H25), C24(H24), C17(H17), C12(H12), C14(H14),
 C20(H20), C13(H13), C6(H6), C3(H3), C18(H18), C19(H19), C5(H5), C4(H4)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C7(H7A,H7B,H7C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.51040(2) 0.62725(2) 0.71351(2) 0.04497(9) Uani 1 1 d . . . . .
Zn2 Zn 0.52617(2) 0.60157(2) 0.85030(2) 0.04683(9) Uani 1 1 d . . . . .
O2 O 0.57087(9) 0.55835(9) 0.77135(7) 0.0463(3) Uani 1 1 d . . . . .
O3 O 0.48509(10) 0.51521(10) 0.65254(7) 0.0496(4) Uani 1 1 d . . . . .
O1 O 0.45971(10) 0.66288(10) 0.78821(6) 0.0494(4) Uani 1 1 d . . . . .
O6 O 0.53609(11) 0.77558(10) 0.68690(8) 0.0562(4) Uani 1 1 d . . . . .
O5 O 0.62317(11) 0.48219(10) 0.86112(8) 0.0563(4) Uani 1 1 d . . . . .
O4 O 0.43646(11) 0.72234(12) 0.89138(7) 0.0608(4) Uani 1 1 d . . . . .
N1 N 0.61654(11) 0.64378(10) 0.66728(8) 0.0444(4) Uani 1 1 d . . . . .
N2 N 0.39863(11) 0.64438(10) 0.67199(8) 0.0420(4) Uani 1 1 d . . . . .
C10 C 0.65009(12) 0.53452(11) 0.76928(10) 0.0426(4) Uani 1 1 d . . . . .
N4 N 0.62530(14) 0.73423(15) 0.87373(10) 0.0633(6) Uani 1 1 d . . . . .
C23 C 0.33645(13) 0.72492(12) 0.74999(10) 0.0434(4) Uani 1 1 d . . . . .
C22 C 0.39390(13) 0.70980(12) 0.79496(9) 0.0415(4) Uani 1 1 d . . . . .
N3 N 0.62091(13) 0.66477(14) 0.87876(11) 0.0640(6) Uani 1 1 d . . . . .
C27 C 0.37992(13) 0.74491(13) 0.85016(10) 0.0433(4) Uani 1 1 d . . . . .
N7 N 0.38802(16) 0.54486(15) 0.91729(10) 0.0693(6) Uani 1 1 d . . . . .
C26 C 0.31440(14) 0.79709(13) 0.85877(11) 0.0485(5) Uani 1 1 d . . . . .
H26 H 0.3067 0.8207 0.8950 0.058 Uiso 1 1 calc R . . . .
C9 C 0.70456(13) 0.55231(12) 0.72318(10) 0.0461(5) Uani 1 1 d . . . . .
C28 C 0.33804(13) 0.68511(13) 0.69421(10) 0.0467(5) Uani 1 1 d . . . . .
H28 H 0.2898 0.6893 0.6717 0.056 Uiso 1 1 calc R . . . .
C16 C 0.38607(13) 0.60591(14) 0.61727(10) 0.0451(5) Uani 1 1 d . . . . .
C8 C 0.68630(13) 0.60694(13) 0.67668(11) 0.0470(5) Uani 1 1 d . . . . .
H8 H 0.7294 0.6169 0.6504 0.056 Uiso 1 1 calc R . . . .
C25 C 0.25970(14) 0.81432(14) 0.81296(11) 0.0533(6) Uani 1 1 d . . . . .
H25 H 0.2166 0.8506 0.8185 0.064 Uiso 1 1 calc R . . . .
C24 C 0.26933(14) 0.77804(14) 0.76014(11) 0.0514(5) Uani 1 1 d . . . . .
H24 H 0.2313 0.7884 0.7304 0.062 Uiso 1 1 calc R . . . .
N6 N 0.45516(16) 0.53333(15) 0.89737(13) 0.0779(7) Uani 1 1 d . . . . .
C11 C 0.68079(14) 0.49088(12) 0.81759(11) 0.0481(5) Uani 1 1 d . . . . .
C15 C 0.43175(13) 0.53625(13) 0.60764(10) 0.0463(5) Uani 1 1 d . . . . .
C1 C 0.61318(14) 0.70065(13) 0.62090(10) 0.0483(5) Uani 1 1 d . . . . .
C2 C 0.56975(14) 0.77068(13) 0.63233(11) 0.0505(5) Uani 1 1 d . . . . .
C17 C 0.33094(16) 0.63176(16) 0.57453(11) 0.0564(6) Uani 1 1 d . . . . .
H17 H 0.3013 0.6788 0.5798 0.068 Uiso 1 1 calc R . . . .
C12 C 0.76138(15) 0.46116(14) 0.81737(13) 0.0573(6) Uani 1 1 d . . . . .
H12 H 0.7804 0.4310 0.8487 0.069 Uiso 1 1 calc R . . . .
C14 C 0.78758(14) 0.52122(14) 0.72475(12) 0.0555(6) Uani 1 1 d . . . . .
H14 H 0.8243 0.5317 0.6942 0.067 Uiso 1 1 calc R . . . .
C20 C 0.42020(17) 0.49301(16) 0.55733(11) 0.0582(6) Uani 1 1 d . . . . .
H20 H 0.4504 0.4465 0.5513 0.070 Uiso 1 1 calc R . . . .
C13 C 0.81357(15) 0.47604(15) 0.77093(14) 0.0641(7) Uani 1 1 d . . . . .
H13 H 0.8674 0.4551 0.7709 0.077 Uiso 1 1 calc R . . . .
C6 C 0.65105(17) 0.68999(18) 0.56736(12) 0.0634(7) Uani 1 1 d . . . . .
H6 H 0.6793 0.6430 0.5593 0.076 Uiso 1 1 calc R . . . .
C3 C 0.56613(18) 0.82991(17) 0.59000(13) 0.0663(7) Uani 1 1 d . . . . .
H3 H 0.5374 0.8769 0.5973 0.080 Uiso 1 1 calc R . . . .
C21 C 0.53699(17) 0.44692(16) 0.64528(12) 0.0623(7) Uani 1 1 d . . . . .
H21A H 0.5703 0.4529 0.6107 0.093 Uiso 1 1 calc GR . . . .
H21B H 0.5025 0.4005 0.6417 0.093 Uiso 1 1 calc GR . . . .
H21C H 0.5731 0.4415 0.6785 0.093 Uiso 1 1 calc GR . . . .
C18 C 0.31997(18) 0.58783(18) 0.52430(11) 0.0645(7) Uani 1 1 d . . . . .
H18 H 0.2826 0.6051 0.4959 0.077 Uiso 1 1 calc R . . . .
C19 C 0.36395(18) 0.51865(18) 0.51609(11) 0.0649(7) Uani 1 1 d . . . . .
H19 H 0.3556 0.4890 0.4824 0.078 Uiso 1 1 calc R . . . .
C7 C 0.4973(2) 0.84810(18) 0.70452(17) 0.0817(10) Uani 1 1 d . . . . .
H7A H 0.4455 0.8546 0.6840 0.123 Uiso 1 1 calc GR . . . .
H7B H 0.5338 0.8918 0.6957 0.123 Uiso 1 1 calc GR . . . .
H7C H 0.4867 0.8467 0.7457 0.123 Uiso 1 1 calc GR . . . .
N5 N 0.6333(2) 0.80151(18) 0.87102(16) 0.1111(12) Uani 1 1 d . . . . .
C29 C 0.4224(2) 0.7467(2) 0.94975(13) 0.0787(9) Uani 1 1 d . . . . .
H29A H 0.4227 0.8036 0.9518 0.118 Uiso 1 1 calc GR . . . .
H29B H 0.4658 0.7258 0.9743 0.118 Uiso 1 1 calc GR . . . .
H29C H 0.3691 0.7271 0.9627 0.118 Uiso 1 1 calc GR . . . .
C5 C 0.6469(2) 0.7495(2) 0.52562(13) 0.0804(9) Uani 1 1 d . . . . .
H5 H 0.6726 0.7423 0.4896 0.096 Uiso 1 1 calc R . . . .
C4 C 0.6055(2) 0.8184(2) 0.53709(15) 0.0822(10) Uani 1 1 d . . . . .
H4 H 0.6037 0.8582 0.5090 0.099 Uiso 1 1 calc R . . . .
C30 C 0.6503(2) 0.4520(2) 0.91608(13) 0.0822(9) Uani 1 1 d . . . . .
H30A H 0.6670 0.3976 0.9117 0.123 Uiso 1 1 calc GR . . . .
H30B H 0.6052 0.4554 0.9437 0.123 Uiso 1 1 calc GR . . . .
H30C H 0.6969 0.4828 0.9298 0.123 Uiso 1 1 calc GR . . . .
N8 N 0.32345(19) 0.5515(3) 0.93700(15) 0.1169(13) 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
Zn1 O2 2.0095(15) . ?
Zn1 O3 2.3827(16) . ?
Zn1 O1 1.9871(15) . ?
Zn1 N1 2.0189(18) . ?
Zn1 N2 2.0439(17) . ?
Zn2 O2 2.0771(15) . ?
Zn2 O1 2.0542(15) . ?
Zn2 N3 1.962(2) . ?
Zn2 N6 1.942(2) . ?
O2 C10 1.329(2) . ?
O3 C15 1.382(3) . ?
O3 C21 1.427(3) . ?
O1 C22 1.324(2) . ?
O6 C2 1.364(3) . ?
O6 C7 1.428(3) . ?
O5 C11 1.365(3) . ?
O5 C30 1.426(3) . ?
O4 C27 1.361(3) . ?
O4 C29 1.417(3) . ?
N1 C8 1.294(3) . ?
N1 C1 1.432(3) . ?
N2 C28 1.291(3) . ?
N2 C16 1.426(3) . ?
C10 C9 1.401(3) . ?
C10 C11 1.417(3) . ?
N4 N3 1.178(3) . ?
N4 N5 1.142(4) . ?
C23 C22 1.403(3) . ?
C23 C28 1.444(3) . ?
C23 C24 1.416(3) . ?
C22 C27 1.415(3) . ?
C27 C26 1.381(3) . ?
N7 N6 1.182(3) . ?
N7 N8 1.132(4) . ?
C26 C25 1.397(3) . ?
C9 C8 1.438(3) . ?
C9 C14 1.426(3) . ?
C16 C15 1.399(3) . ?
C16 C17 1.387(3) . ?
C25 C24 1.365(4) . ?
C11 C12 1.381(3) . ?
C15 C20 1.376(3) . ?
C1 C2 1.393(3) . ?
C1 C6 1.380(4) . ?
C2 C3 1.393(3) . ?
C17 C18 1.380(4) . ?
C12 C13 1.375(4) . ?
C14 C13 1.368(4) . ?
C20 C19 1.374(4) . ?
C6 C5 1.388(4) . ?
C3 C4 1.380(5) . ?
C18 C19 1.374(4) . ?
C5 C4 1.362(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
O2 Zn1 O3 90.65(6) . . ?
O2 Zn1 N1 91.27(7) . . ?
O2 Zn1 N2 143.98(7) . . ?
O1 Zn1 O2 78.56(6) . . ?
O1 Zn1 O3 132.49(7) . . ?
O1 Zn1 N1 138.85(8) . . ?
O1 Zn1 N2 90.14(7) . . ?
N1 Zn1 O3 86.78(7) . . ?
N1 Zn1 N2 118.03(8) . . ?
N2 Zn1 O3 71.97(6) . . ?
O1 Zn2 O2 75.54(6) . . ?
N3 Zn2 O2 102.39(8) . . ?
N3 Zn2 O1 110.88(9) . . ?
N6 Zn2 O2 118.52(10) . . ?
N6 Zn2 O1 112.36(10) . . ?
N6 Zn2 N3 125.94(12) . . ?
Zn1 O2 Zn2 101.96(6) . . ?
C10 O2 Zn1 127.51(14) . . ?
C10 O2 Zn2 117.68(14) . . ?
C15 O3 Zn1 109.77(13) . . ?
C15 O3 C21 118.54(19) . . ?
C21 O3 Zn1 127.44(15) . . ?
Zn1 O1 Zn2 103.56(7) . . ?
C22 O1 Zn1 127.19(14) . . ?
C22 O1 Zn2 129.01(13) . . ?
C2 O6 C7 118.8(2) . . ?
C11 O5 C30 118.6(2) . . ?
C27 O4 C29 118.0(2) . . ?
C8 N1 Zn1 124.75(16) . . ?
C8 N1 C1 118.48(19) . . ?
C1 N1 Zn1 116.77(14) . . ?
C28 N2 Zn1 123.11(15) . . ?
C28 N2 C16 118.87(19) . . ?
C16 N2 Zn1 117.93(13) . . ?
O2 C10 C9 123.6(2) . . ?
O2 C10 C11 117.3(2) . . ?
C9 C10 C11 119.04(19) . . ?
N5 N4 N3 176.1(4) . . ?
C22 C23 C28 123.68(18) . . ?
C22 C23 C24 119.3(2) . . ?
C24 C23 C28 116.9(2) . . ?
O1 C22 C23 122.80(19) . . ?
O1 C22 C27 118.64(19) . . ?
C23 C22 C27 118.55(18) . . ?
N4 N3 Zn2 123.53(19) . . ?
O4 C27 C22 113.54(18) . . ?
O4 C27 C26 125.6(2) . . ?
C26 C27 C22 120.9(2) . . ?
N8 N7 N6 176.2(4) . . ?
C27 C26 C25 119.9(2) . . ?
C10 C9 C8 124.74(19) . . ?
C10 C9 C14 118.7(2) . . ?
C14 C9 C8 116.2(2) . . ?
N2 C28 C23 127.5(2) . . ?
C15 C16 N2 116.50(19) . . ?
C17 C16 N2 124.6(2) . . ?
C17 C16 C15 118.9(2) . . ?
N1 C8 C9 127.2(2) . . ?
C24 C25 C26 120.2(2) . . ?
C25 C24 C23 120.9(2) . . ?
N7 N6 Zn2 130.4(2) . . ?
O5 C11 C10 113.16(19) . . ?
O5 C11 C12 126.3(2) . . ?
C12 C11 C10 120.5(2) . . ?
O3 C15 C16 114.78(19) . . ?
C20 C15 O3 124.8(2) . . ?
C20 C15 C16 120.4(2) . . ?
C2 C1 N1 116.4(2) . . ?
C6 C1 N1 123.8(2) . . ?
C6 C1 C2 119.7(2) . . ?
O6 C2 C1 114.8(2) . . ?
O6 C2 C3 125.4(2) . . ?
C3 C2 C1 119.7(3) . . ?
C18 C17 C16 120.1(3) . . ?
C13 C12 C11 120.1(2) . . ?
C13 C14 C9 120.4(3) . . ?
C19 C20 C15 119.9(3) . . ?
C14 C13 C12 121.1(2) . . ?
C1 C6 C5 119.9(3) . . ?
C4 C3 C2 119.6(3) . . ?
C19 C18 C17 120.3(2) . . ?
C18 C19 C20 120.5(3) . . ?
C4 C5 C6 120.4(3) . . ?
C5 C4 C3 120.7(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.198
_oxdiff_exptl_absorpt_empirical_full_min 0.859
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zn-p11-nscn_rt
_database_code_depnum_ccdc_archive 'CCDC 2120413'
loop_
_audit_author_name
_audit_author_address
'Bhaskar Biswas'
;University of North Bengal
India
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_audit_creation_date             2021-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H30 N4 O6 S2 Zn'
_chemical_formula_sum            'C32 H30 N4 O6 S2 Zn'
_chemical_formula_weight         696.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   32.3897(8)
_cell_length_b                   10.8311(4)
_cell_length_c                   18.4897(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.591(3)
_cell_angle_gamma                90
_cell_volume                     6486.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8657
_cell_measurement_temperature    296.0(2)
_cell_measurement_theta_max      23.6430
_cell_measurement_theta_min      2.5150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45356
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.774
_diffrn_reflns_theta_min         2.548
_diffrn_ambient_temperature      296.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   11.00    --   29.89  54.00 -30.00  624
  2  ω    -69.00 118.20   0.30   11.00    --   29.89  54.00  30.00  624
  3  ω    -69.00 113.10   0.30   11.00    --   29.89  54.00 150.00  607
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0214536000
_diffrn_orient_matrix_UB_12      0.0032900000
_diffrn_orient_matrix_UB_13      -0.0078484000
_diffrn_orient_matrix_UB_21      -0.0040384000
_diffrn_orient_matrix_UB_22      -0.0400977000
_diffrn_orient_matrix_UB_23      0.0294418000
_diffrn_orient_matrix_UB_31      -0.0017564000
_diffrn_orient_matrix_UB_32      0.0516657000
_diffrn_orient_matrix_UB_33      0.0233115000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5927
_reflns_number_total             11348
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         11348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0775P)²+2.4387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1734
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C23(H23), C8(H8), C14(H14), C29(H29), C20(H20), C7(H7),
 C13(H13), C22(H22), C11(H11), C28(H28), C21(H21), C12(H12), C26(H26), C6(H6),
 C27(H27), C5(H5)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C30(H30A,H30B,H30C), C1(H1A,H1B,H1C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.38139(2) 0.67260(3) 0.49177(2) 0.06576(12) Uani 1 1 d . . . . .
S1 S 0.43754(3) 0.75210(8) 0.72462(4) 0.0895(2) Uani 1 1 d . . . . .
S2 S 0.35697(3) 1.05601(7) 0.38078(5) 0.0922(2) Uani 1 1 d . . . . .
O5 O 0.32030(5) 0.64793(15) 0.49398(9) 0.0622(4) Uani 1 1 d . . . . .
O2 O 0.43045(5) 0.59024(14) 0.45079(9) 0.0650(4) Uani 1 1 d . . . . .
O4 O 0.34844(5) 0.51091(17) 0.38484(9) 0.0712(4) Uani 1 1 d . . . . .
N3 N 0.49812(5) 0.60073(17) 0.37264(9) 0.0550(4) Uani 1 1 d . . . . .
H3 H 0.477248 0.638783 0.390411 0.066 Uiso 1 1 calc R . . . .
N4 N 0.26350(5) 0.69249(16) 0.58964(10) 0.0541(4) Uani 1 1 d . . . . .
H4 H 0.286756 0.712161 0.570804 0.065 Uiso 1 1 calc R . . . .
O1 O 0.38062(6) 0.46170(19) 0.53524(11) 0.0825(6) Uani 1 1 d . . . . .
O6 O 0.31418(6) 0.86046(19) 0.63620(12) 0.0848(6) Uani 1 1 d . . . . .
O3 O 0.48948(7) 0.83873(16) 0.37815(11) 0.0827(5) Uani 1 1 d . . . . .
C19 C 0.25828(7) 0.5332(2) 0.49980(12) 0.0561(5) Uani 1 1 d . . . . .
C3 C 0.43824(6) 0.4736(2) 0.46066(11) 0.0531(5) Uani 1 1 d . . . . .
C9 C 0.52605(7) 0.6736(2) 0.33163(12) 0.0558(5) Uani 1 1 d . . . . .
C18 C 0.29731(7) 0.5577(2) 0.46953(12) 0.0556(5) Uani 1 1 d . . . . .
C24 C 0.25130(7) 0.7613(2) 0.65114(12) 0.0565(5) Uani 1 1 d . . . . .
C23 C 0.24311(7) 0.6022(2) 0.55852(12) 0.0581(5) Uani 1 1 d . . . . .
H23 H 0.217138 0.582497 0.576141 0.070 Uiso 1 1 calc R . . . .
N1 N 0.39864(8) 0.7128(3) 0.59282(15) 0.0904(7) Uani 1 1 d . . . . .
C8 C 0.50065(7) 0.4838(2) 0.38615(13) 0.0606(5) Uani 1 1 d . . . . .
H8 H 0.522701 0.440952 0.366336 0.073 Uiso 1 1 calc R . . . .
C17 C 0.31088(8) 0.4800(2) 0.41165(13) 0.0609(5) Uani 1 1 d . . . . .
C2 C 0.41256(7) 0.3979(2) 0.50451(12) 0.0603(5) Uani 1 1 d . . . . .
C4 C 0.47275(7) 0.4162(2) 0.42840(12) 0.0576(5) Uani 1 1 d . . . . .
N2 N 0.38013(8) 0.8310(2) 0.43747(17) 0.0896(7) Uani 1 1 d . . . . .
C14 C 0.55594(7) 0.6225(3) 0.28767(13) 0.0640(6) Uani 1 1 d . . . . .
H14 H 0.558427 0.537283 0.283322 0.077 Uiso 1 1 calc R . . . .
C25 C 0.27961(7) 0.8494(2) 0.67606(15) 0.0672(6) Uani 1 1 d . . . . .
C29 C 0.21427(8) 0.7446(2) 0.68584(13) 0.0641(6) Uani 1 1 d . . . . .
H29 H 0.195363 0.686952 0.668336 0.077 Uiso 1 1 calc R . . . .
C31 C 0.41428(8) 0.7297(3) 0.64801(17) 0.0709(6) Uani 1 1 d . . . . .
C20 C 0.23389(8) 0.4335(2) 0.47385(14) 0.0720(6) Uani 1 1 d . . . . .
H20 H 0.208254 0.417558 0.494067 0.086 Uiso 1 1 calc R . . . .
C10 C 0.52157(8) 0.8016(2) 0.33685(14) 0.0665(6) Uani 1 1 d . . . . .
C7 C 0.42005(9) 0.2756(2) 0.51338(14) 0.0720(6) Uani 1 1 d . . . . .
H7 H 0.402267 0.227755 0.540858 0.086 Uiso 1 1 calc R . . . .
C32 C 0.37050(7) 0.9261(3) 0.41508(14) 0.0675(6) Uani 1 1 d . . . . .
C13 C 0.58207(8) 0.7006(3) 0.25030(15) 0.0751(7) Uani 1 1 d . . . . .
H13 H 0.601857 0.667663 0.219715 0.090 Uiso 1 1 calc R . . . .
C22 C 0.28640(9) 0.3837(3) 0.38837(14) 0.0749(7) Uani 1 1 d . . . . .
H22 H 0.295577 0.332862 0.351327 0.090 Uiso 1 1 calc R . . . .
C11 C 0.54881(9) 0.8781(3) 0.30109(15) 0.0780(7) Uani 1 1 d . . . . .
H11 H 0.546931 0.963424 0.305828 0.094 Uiso 1 1 calc R . . . .
C28 C 0.20521(10) 0.8129(3) 0.74631(15) 0.0774(7) Uani 1 1 d . . . . .
H28 H 0.180282 0.801505 0.769928 0.093 Uiso 1 1 calc R . . . .
C21 C 0.24808(10) 0.3612(3) 0.41938(16) 0.0813(8) Uani 1 1 d . . . . .
H21 H 0.232021 0.295807 0.402578 0.098 Uiso 1 1 calc R . . . .
C12 C 0.57889(9) 0.8259(3) 0.25818(17) 0.0791(8) Uani 1 1 d . . . . .
H12 H 0.597333 0.876964 0.234196 0.095 Uiso 1 1 calc R . . . .
C26 C 0.27028(9) 0.9169(3) 0.73743(17) 0.0841(8) Uani 1 1 d . . . . .
H26 H 0.288977 0.974681 0.755460 0.101 Uiso 1 1 calc R . . . .
C16 C 0.36652(9) 0.4275(3) 0.33361(15) 0.0820(8) Uani 1 1 d . . . . .
H16A H 0.350469 0.427957 0.289679 0.123 Uiso 1 1 calc GR . . . .
H16B H 0.366945 0.345586 0.353440 0.123 Uiso 1 1 calc GR . . . .
H16C H 0.394232 0.453268 0.323519 0.123 Uiso 1 1 calc GR . . . .
C6 C 0.45445(11) 0.2215(3) 0.48132(18) 0.0905(9) Uani 1 1 d . . . . .
H6 H 0.459754 0.138029 0.488488 0.109 Uiso 1 1 calc R . . . .
C27 C 0.23326(10) 0.8983(3) 0.77161(16) 0.0870(8) Uani 1 1 d . . . . .
H27 H 0.227108 0.944226 0.812590 0.104 Uiso 1 1 calc R . . . .
C5 C 0.48003(10) 0.2891(3) 0.44009(18) 0.0854(9) Uani 1 1 d . . . . .
H5 H 0.502768 0.251541 0.419052 0.102 Uiso 1 1 calc R . . . .
C30 C 0.34353(9) 0.9548(3) 0.6554(2) 0.1005(11) Uani 1 1 d . . . . .
H30A H 0.365016 0.957287 0.620071 0.151 Uiso 1 1 calc GR . . . .
H30B H 0.355316 0.936825 0.702093 0.151 Uiso 1 1 calc GR . . . .
H30C H 0.329853 1.033414 0.656936 0.151 Uiso 1 1 calc GR . . . .
C1 C 0.35440(9) 0.4000(4) 0.58410(18) 0.1025(12) Uani 1 1 d . . . . .
H1A H 0.334982 0.457692 0.603674 0.154 Uiso 1 1 calc GR . . . .
H1B H 0.370643 0.364978 0.622674 0.154 Uiso 1 1 calc GR . . . .
H1C H 0.339780 0.335467 0.559131 0.154 Uiso 1 1 calc GR . . . .
C15 C 0.48200(12) 0.9687(3) 0.3843(2) 0.1075(12) Uani 1 1 d . . . . .
H15A H 0.477736 1.003249 0.336993 0.161 Uiso 1 1 calc GR . . . .
H15B H 0.505366 1.007678 0.407058 0.161 Uiso 1 1 calc GR . . . .
H15C H 0.457873 0.982258 0.412968 0.161 Uiso 1 1 calc GR . . . .


_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 O5 1.9973(15) . ?
Zn1 O2 1.9800(15) . ?
Zn1 O1 2.4217(19) . ?
Zn1 N1 1.993(3) . ?
Zn1 N2 1.988(3) . ?
S1 C31 1.616(3) . ?
S2 C32 1.602(3) . ?
O5 C18 1.307(3) . ?
O2 C3 1.301(3) . ?
O4 C17 1.360(3) . ?
O4 C16 1.438(3) . ?
N3 C9 1.425(3) . ?
N3 C8 1.293(3) . ?
N4 C24 1.419(3) . ?
N4 C23 1.310(3) . ?
O1 C2 1.372(3) . ?
O1 C1 1.414(3) . ?
O6 C25 1.352(3) . ?
O6 C30 1.438(3) . ?
O3 C10 1.357(3) . ?
O3 C15 1.433(3) . ?
C19 C18 1.413(3) . ?
C19 C23 1.411(3) . ?
C19 C20 1.419(3) . ?
C3 C2 1.426(3) . ?
C3 C4 1.416(3) . ?
C9 C14 1.386(3) . ?
C9 C10 1.397(3) . ?
C18 C17 1.434(3) . ?
C24 C25 1.399(3) . ?
C24 C29 1.378(3) . ?
N1 C31 1.149(4) . ?
C8 C4 1.406(3) . ?
C17 C22 1.376(4) . ?
C2 C7 1.356(4) . ?
C4 C5 1.414(4) . ?
N2 C32 1.152(3) . ?
C14 C13 1.386(4) . ?
C25 C26 1.386(4) . ?
C29 C28 1.375(4) . ?
C20 C21 1.360(4) . ?
C10 C11 1.384(4) . ?
C7 C6 1.396(4) . ?
C13 C12 1.369(4) . ?
C22 C21 1.394(4) . ?
C11 C12 1.384(4) . ?
C28 C27 1.375(4) . ?
C26 C27 1.376(4) . ?
C6 C5 1.348(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
O5 Zn1 O1 81.57(7) . . ?
O2 Zn1 O5 138.31(7) . . ?
O2 Zn1 O1 73.33(6) . . ?
O2 Zn1 N1 103.81(9) . . ?
O2 Zn1 N2 102.01(9) . . ?
N1 Zn1 O5 106.15(9) . . ?
N1 Zn1 O1 84.17(11) . . ?
N2 Zn1 O5 96.35(9) . . ?
N2 Zn1 O1 168.94(11) . . ?
N2 Zn1 N1 106.80(13) . . ?
C18 O5 Zn1 130.85(14) . . ?
C3 O2 Zn1 122.63(13) . . ?
C17 O4 C16 117.2(2) . . ?
C8 N3 C9 127.29(19) . . ?
C23 N4 C24 126.91(19) . . ?
C2 O1 Zn1 109.08(13) . . ?
C2 O1 C1 119.1(2) . . ?
C1 O1 Zn1 131.77(19) . . ?
C25 O6 C30 118.5(2) . . ?
C10 O3 C15 117.9(2) . . ?
C18 C19 C20 120.4(2) . . ?
C23 C19 C18 121.7(2) . . ?
C23 C19 C20 117.8(2) . . ?
O2 C3 C2 121.61(19) . . ?
O2 C3 C4 121.31(18) . . ?
C4 C3 C2 117.1(2) . . ?
C14 C9 N3 122.8(2) . . ?
C14 C9 C10 120.7(2) . . ?
C10 C9 N3 116.5(2) . . ?
O5 C18 C19 120.81(19) . . ?
O5 C18 C17 121.3(2) . . ?
C19 C18 C17 117.9(2) . . ?
C25 C24 N4 115.8(2) . . ?
C29 C24 N4 123.7(2) . . ?
C29 C24 C25 120.5(2) . . ?
N4 C23 C19 123.7(2) . . ?
C31 N1 Zn1 169.8(2) . . ?
N3 C8 C4 125.2(2) . . ?
O4 C17 C18 114.2(2) . . ?
O4 C17 C22 126.0(2) . . ?
C22 C17 C18 119.9(2) . . ?
O1 C2 C3 113.1(2) . . ?
C7 C2 O1 125.2(2) . . ?
C7 C2 C3 121.7(2) . . ?
C8 C4 C3 121.4(2) . . ?
C8 C4 C5 119.0(2) . . ?
C5 C4 C3 119.6(2) . . ?
C32 N2 Zn1 163.2(2) . . ?
C9 C14 C13 118.9(2) . . ?
O6 C25 C24 115.1(2) . . ?
O6 C25 C26 126.1(2) . . ?
C26 C25 C24 118.8(2) . . ?
C28 C29 C24 120.1(2) . . ?
N1 C31 S1 178.3(2) . . ?
C21 C20 C19 119.8(2) . . ?
O3 C10 C9 114.5(2) . . ?
O3 C10 C11 125.9(2) . . ?
C11 C10 C9 119.6(2) . . ?
C2 C7 C6 120.1(2) . . ?
N2 C32 S2 177.7(3) . . ?
C12 C13 C14 120.3(3) . . ?
C17 C22 C21 121.1(2) . . ?
C12 C11 C10 119.0(3) . . ?
C27 C28 C29 119.5(3) . . ?
C20 C21 C22 120.9(3) . . ?
C13 C12 C11 121.4(2) . . ?
C27 C26 C25 119.8(3) . . ?
C5 C6 C7 120.7(3) . . ?
C28 C27 C26 121.2(3) . . ?
C6 C5 C4 120.8(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.064
_oxdiff_exptl_absorpt_empirical_full_min 0.954
