# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_39IspZnNMeOH
_database_code_depnum_ccdc_archive 'CCDC 2306271'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2023-11-07 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H36 N8 O6 Zn'
_chemical_formula_sum            'C34 H36 N8 O6 Zn'
_chemical_formula_weight         718.08

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      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                   12.166(2)
_cell_length_b                   9.4954(19)
_cell_length_c                   29.213(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.081(5)
_cell_angle_gamma                90
_cell_volume                     3349.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9844
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      26.32

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   0.6413
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.791
_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-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1485 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.8603.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76366
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.405
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             5857
_reflns_number_gt                5353
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+1.7619P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         5857
_refine_ls_number_parameters     458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.61050(2) 0.37071(2) 0.38889(2) 0.03408(7) Uani 1 1 d . . . . .
O3 O 0.72381(9) 0.51983(11) 0.39711(4) 0.0362(3) Uani 1 1 d . . . . .
O4 O 0.58417(10) 0.67184(13) 0.38972(5) 0.0461(3) Uani 1 1 d . . . . .
O6 O 0.82100(11) 1.24898(12) 0.44699(5) 0.0490(3) Uani 1 1 d . . . . .
O5 O 0.67284(10) 1.18250(12) 0.39945(5) 0.0469(3) Uani 1 1 d . . . . .
O2 O 0.32344(12) 0.00019(14) 0.27263(5) 0.0574(4) Uani 1 1 d . . . . .
N3 N 0.36090(11) 0.44399(15) 0.47076(5) 0.0349(3) Uani 1 1 d . . . . .
O1 O 0.09428(11) 0.38658(15) 0.34892(5) 0.0563(4) Uani 1 1 d . . . . .
N4 N 0.49633(11) 0.37861(14) 0.43264(5) 0.0368(3) Uani 1 1 d . . . . .
N8 N 0.54031(12) 0.36944(15) 0.32341(5) 0.0406(3) Uani 1 1 d . . . . .
N7 N 0.49000(12) 0.31045(16) 0.25138(5) 0.0449(4) Uani 1 1 d . . . . .
N2 N 0.01469(14) 0.38535(19) 0.41522(6) 0.0492(4) Uani 1 1 d . . . . .
C33 C 0.68362(14) 0.64533(16) 0.39837(6) 0.0318(4) Uani 1 1 d . . . . .
C32 C 0.72859(13) 0.89939(16) 0.41305(5) 0.0297(3) Uani 1 1 d . . . . .
H32 H 0.654098 0.919462 0.404428 0.036 Uiso 1 1 calc R U . . .
C31 C 0.80156(13) 1.00805(16) 0.42630(6) 0.0319(3) Uani 1 1 d . . . . .
N5 N 0.25624(16) 0.15482(19) 0.32175(7) 0.0545(5) Uani 1 1 d . . . . .
N1 N -0.09427(14) 0.3988(2) 0.34655(6) 0.0515(4) Uani 1 1 d . . . . .
N6 N 0.24956(16) 0.20584(19) 0.24441(7) 0.0556(4) Uani 1 1 d . . . . .
C27 C 0.76507(13) 0.76076(16) 0.41246(5) 0.0305(3) Uani 1 1 d . . . . .
C34 C 0.76405(14) 1.15939(17) 0.42494(6) 0.0341(4) Uani 1 1 d . . . . .
C13 C 0.38458(15) 0.30655(19) 0.48218(6) 0.0425(4) Uani 1 1 d . . . . .
H13 H 0.349938 0.251077 0.502388 0.051 Uiso 1 1 calc R U . . .
C10 C 0.27358(14) 0.5315(2) 0.48683(6) 0.0415(4) Uani 1 1 d . . . . .
H10A H 0.300135 0.627633 0.490670 0.050 Uiso 1 1 calc R U . . .
H10B H 0.258422 0.497656 0.516743 0.050 Uiso 1 1 calc R U . . .
C11 C 0.42969(13) 0.48274(18) 0.44094(6) 0.0378(4) Uani 1 1 d . . . . .
H11 H 0.430637 0.571708 0.427683 0.045 Uiso 1 1 calc R U . . .
C24 C 0.53629(15) 0.26751(19) 0.29262(7) 0.0437(4) Uani 1 1 d . . . . .
H24 H 0.562588 0.176744 0.298956 0.052 Uiso 1 1 calc R U . . .
C20 C 0.27983(16) 0.1140(2) 0.27894(7) 0.0479(5) Uani 1 1 d . . . . .
C12 C 0.46765(14) 0.26719(18) 0.45852(6) 0.0403(4) Uani 1 1 d . . . . .
H12 H 0.500357 0.178535 0.459561 0.048 Uiso 1 1 calc R U . . .
C30 C 0.91182(15) 0.97725(19) 0.43987(8) 0.0536(5) Uani 1 1 d . . . . .
H30 H 0.961243 1.049143 0.449501 0.064 Uiso 1 1 calc R U . . .
C4 C -0.12576(15) 0.4100(2) 0.29865(6) 0.0450(4) Uani 1 1 d . . . . .
C8 C 0.11933(16) 0.3854(2) 0.44536(7) 0.0509(5) Uani 1 1 d . . . . .
H8A H 0.172322 0.327784 0.431595 0.061 Uiso 1 1 calc R U . . .
H8B H 0.108062 0.343081 0.474644 0.061 Uiso 1 1 calc R U . . .
C7 C 0.01125(15) 0.38899(19) 0.36885(7) 0.0422(4) Uani 1 1 d . . . . .
C18 C 0.20334(16) 0.0746(2) 0.39421(8) 0.0515(5) Uani 1 1 d . . . . .
H18 H 0.137565 0.124671 0.387785 0.062 Uiso 1 1 calc R U . . .
C9 C 0.16686(14) 0.53069(19) 0.45400(7) 0.0427(4) Uani 1 1 d . . . . .
H9A H 0.112698 0.589331 0.466647 0.051 Uiso 1 1 calc R U . . .
H9B H 0.180779 0.571593 0.424833 0.051 Uiso 1 1 calc R U . . .
C17 C 0.27914(16) 0.07342(19) 0.36225(7) 0.0460(4) Uani 1 1 d . . . . .
C28 C 0.87612(15) 0.73210(19) 0.42515(8) 0.0502(5) Uani 1 1 d . . . . .
H28 H 0.901812 0.640022 0.424226 0.060 Uiso 1 1 calc R U . . .
C25 C 0.49410(16) 0.4845(2) 0.29985(8) 0.0523(5) Uani 1 1 d . . . . .
H25 H 0.485387 0.572942 0.312593 0.063 Uiso 1 1 calc R U . . .
C16 C 0.37524(16) -0.0060(2) 0.37190(8) 0.0550(5) Uani 1 1 d . . . . .
H16 H 0.427144 -0.008216 0.351057 0.066 Uiso 1 1 calc R U . . .
C19 C 0.22450(18) 0.0023(2) 0.43528(8) 0.0579(5) Uani 1 1 d . . . . .
H19 H 0.174425 0.007069 0.456854 0.069 Uiso 1 1 calc R U . . .
C3 C -0.0695(2) 0.3440(2) 0.26639(8) 0.0636(6) Uani 1 1 d . . . . .
H3 H -0.007115 0.289608 0.275647 0.076 Uiso 1 1 calc R U . . .
C22 C 0.36417(19) 0.2478(2) 0.18026(7) 0.0580(5) Uani 1 1 d . . . . .
H22A H 0.348826 0.348010 0.178818 0.070 Uiso 1 1 calc R U . . .
H22B H 0.369810 0.216115 0.149063 0.070 Uiso 1 1 calc R U . . .
C14 C 0.31924(19) -0.0765(2) 0.44446(9) 0.0620(6) Uani 1 1 d . . . . .
H14 H 0.333178 -0.126161 0.472012 0.074 Uiso 1 1 calc R U . . .
C2 C -0.1078(3) 0.3604(3) 0.21967(9) 0.0787(8) Uani 1 1 d . . . . .
H2A H -0.070043 0.317411 0.197654 0.094 Uiso 1 1 calc R U . . .
C5 C -0.21800(17) 0.4903(3) 0.28381(7) 0.0588(6) Uani 1 1 d . . . . .
H5A H -0.255565 0.535837 0.305406 0.071 Uiso 1 1 calc R U . . .
C15 C 0.39340(18) -0.0816(2) 0.41253(9) 0.0615(6) Uani 1 1 d . . . . .
H15 H 0.456744 -0.136693 0.418401 0.074 Uiso 1 1 calc R U . . .
C26 C 0.46351(17) 0.4496(2) 0.25566(8) 0.0545(5) Uani 1 1 d . . . . .
H26 H 0.430696 0.508422 0.232436 0.065 Uiso 1 1 calc R U . . .
C23 C 0.47518(19) 0.2258(3) 0.20878(7) 0.0606(6) Uani 1 1 d . . . . .
H23A H 0.483144 0.126961 0.216880 0.073 Uiso 1 1 calc R U . . .
H23B H 0.533346 0.249633 0.190205 0.073 Uiso 1 1 calc R U . . .
C1 C -0.2002(3) 0.4390(3) 0.20581(9) 0.0816(8) Uani 1 1 d . . . . .
H1A H -0.225502 0.447828 0.174574 0.098 Uiso 1 1 calc R U . . .
C29 C 0.94876(17) 0.8392(2) 0.43915(10) 0.0707(7) Uani 1 1 d . . . . .
H29 H 1.023060 0.818938 0.448165 0.085 Uiso 1 1 calc R U . . .
C21 C 0.2667(2) 0.1742(2) 0.19717(8) 0.0632(6) Uani 1 1 d . . . . .
H21A H 0.200208 0.199636 0.177064 0.076 Uiso 1 1 calc R U . . .
H21B H 0.276841 0.073368 0.194433 0.076 Uiso 1 1 calc R U . . .
C6 C -0.2552(2) 0.5041(3) 0.23767(8) 0.0751(7) Uani 1 1 d . . . . .
H6A H -0.317778 0.557867 0.228251 0.090 Uiso 1 1 calc R U . . .
H1 H -0.1403(17) 0.420(2) 0.3618(7) 0.046(6) Uiso 1 1 d . . . . .
H2 H -0.0408(18) 0.364(2) 0.4267(7) 0.049(6) Uiso 1 1 d . . . . .
H5 H 0.2164(19) 0.222(3) 0.3229(8) 0.060(7) Uiso 1 1 d . . . . .
H6 H 0.2248(19) 0.287(3) 0.2509(8) 0.065(7) 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 O5 1.9510(12) 1_545 ?
Zn1 O3 1.9701(11) . ?
Zn1 N8 1.9964(16) . ?
Zn1 N4 2.0013(14) . ?
O3 C33 1.2903(19) . ?
O4 C33 1.231(2) . ?
O6 C34 1.228(2) . ?
O5 C34 1.277(2) . ?
O2 C20 1.227(2) . ?
N3 C11 1.332(2) . ?
N3 C13 1.369(2) . ?
N3 C10 1.471(2) . ?
O1 C7 1.227(2) . ?
N4 C11 1.320(2) . ?
N4 C12 1.370(2) . ?
N8 C24 1.318(2) . ?
N8 C25 1.374(2) . ?
N7 C24 1.329(2) . ?
N7 C26 1.369(3) . ?
N7 C23 1.474(2) . ?
N2 C7 1.350(3) . ?
N2 C8 1.456(2) . ?
N2 H2 0.82(2) . ?
C33 C27 1.501(2) . ?
C32 C31 1.385(2) . ?
C32 C27 1.390(2) . ?
C32 H32 0.9300 . ?
C31 C30 1.383(2) . ?
C31 C34 1.507(2) . ?
N5 C20 1.373(3) . ?
N5 C17 1.412(3) . ?
N5 H5 0.80(2) . ?
N1 C7 1.369(2) . ?
N1 C4 1.409(3) . ?
N1 H1 0.78(2) . ?
N6 C20 1.350(3) . ?
N6 C21 1.453(3) . ?
N6 H6 0.86(2) . ?
C27 C28 1.383(2) . ?
C13 C12 1.346(3) . ?
C13 H13 0.9300 . ?
C10 C9 1.516(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9300 . ?
C24 H24 0.9300 . ?
C12 H12 0.9300 . ?
C30 C29 1.386(3) . ?
C30 H30 0.9300 . ?
C4 C3 1.382(3) . ?
C4 C5 1.382(3) . ?
C8 C9 1.505(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C18 C19 1.378(3) . ?
C18 C17 1.391(3) . ?
C18 H18 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C17 C16 1.391(3) . ?
C28 C29 1.376(3) . ?
C28 H28 0.9300 . ?
C25 C26 1.340(3) . ?
C25 H25 0.9300 . ?
C16 C15 1.381(3) . ?
C16 H16 0.9300 . ?
C19 C14 1.373(3) . ?
C19 H19 0.9300 . ?
C3 C2 1.396(4) . ?
C3 H3 0.9300 . ?
C22 C21 1.510(3) . ?
C22 C23 1.511(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C14 C15 1.376(3) . ?
C14 H14 0.9300 . ?
C2 C1 1.368(4) . ?
C2 H2A 0.9300 . ?
C5 C6 1.374(3) . ?
C5 H5A 0.9300 . ?
C15 H15 0.9300 . ?
C26 H26 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C1 C6 1.360(4) . ?
C1 H1A 0.9300 . ?
C29 H29 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C6 H6A 0.9300 . ?

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 O3 112.74(5) 1_545 . ?
O5 Zn1 N8 104.94(6) 1_545 . ?
O3 Zn1 N8 109.35(6) . . ?
O5 Zn1 N4 102.73(6) 1_545 . ?
O3 Zn1 N4 115.18(5) . . ?
N8 Zn1 N4 111.31(6) . . ?
C33 O3 Zn1 113.91(10) . . ?
C34 O5 Zn1 122.86(11) . 1_565 ?
C11 N3 C13 107.00(14) . . ?
C11 N3 C10 126.12(15) . . ?
C13 N3 C10 126.84(15) . . ?
C11 N4 C12 105.84(14) . . ?
C11 N4 Zn1 129.48(12) . . ?
C12 N4 Zn1 124.56(11) . . ?
C24 N8 C25 105.27(16) . . ?
C24 N8 Zn1 129.34(12) . . ?
C25 N8 Zn1 125.14(13) . . ?
C24 N7 C26 106.93(16) . . ?
C24 N7 C23 126.31(17) . . ?
C26 N7 C23 126.71(17) . . ?
C7 N2 C8 121.57(18) . . ?
C7 N2 H2 119.5(15) . . ?
C8 N2 H2 117.3(15) . . ?
O4 C33 O3 123.32(15) . . ?
O4 C33 C27 120.39(14) . . ?
O3 C33 C27 116.28(14) . . ?
C31 C32 C27 120.96(15) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C30 C31 C32 119.24(15) . . ?
C30 C31 C34 119.29(15) . . ?
C32 C31 C34 121.44(14) . . ?
C20 N5 C17 124.52(18) . . ?
C20 N5 H5 117.1(16) . . ?
C17 N5 H5 117.2(16) . . ?
C7 N1 C4 127.02(17) . . ?
C7 N1 H1 116.2(15) . . ?
C4 N1 H1 114.8(15) . . ?
C20 N6 C21 121.22(19) . . ?
C20 N6 H6 119.0(16) . . ?
C21 N6 H6 119.6(16) . . ?
C28 C27 C32 119.07(15) . . ?
C28 C27 C33 121.32(14) . . ?
C32 C27 C33 119.61(14) . . ?
O6 C34 O5 125.47(15) . . ?
O6 C34 C31 119.83(15) . . ?
O5 C34 C31 114.70(14) . . ?
C12 C13 N3 106.76(15) . . ?
C12 C13 H13 126.6 . . ?
N3 C13 H13 126.6 . . ?
N3 C10 C9 113.03(14) . . ?
N3 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
N3 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N4 C11 N3 111.28(15) . . ?
N4 C11 H11 124.4 . . ?
N3 C11 H11 124.4 . . ?
N8 C24 N7 111.67(16) . . ?
N8 C24 H24 124.2 . . ?
N7 C24 H24 124.2 . . ?
O2 C20 N6 122.7(2) . . ?
O2 C20 N5 121.9(2) . . ?
N6 C20 N5 115.44(18) . . ?
C13 C12 N4 109.11(15) . . ?
C13 C12 H12 125.4 . . ?
N4 C12 H12 125.4 . . ?
C31 C30 C29 120.03(17) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 N1 123.1(2) . . ?
C5 C4 N1 117.68(18) . . ?
N2 C8 C9 113.02(16) . . ?
N2 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
O1 C7 N2 123.36(18) . . ?
O1 C7 N1 123.65(18) . . ?
N2 C7 N1 112.97(17) . . ?
C19 C18 C17 120.82(19) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C8 C9 C10 113.09(15) . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C16 C17 C18 118.6(2) . . ?
C16 C17 N5 122.75(19) . . ?
C18 C17 N5 118.65(18) . . ?
C29 C28 C27 120.29(17) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C26 C25 N8 109.50(17) . . ?
C26 C25 H25 125.2 . . ?
N8 C25 H25 125.2 . . ?
C15 C16 C17 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C14 C19 C18 120.2(2) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C21 C22 C23 116.11(19) . . ?
C21 C22 H22A 108.3 . . ?
C23 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
C23 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C19 C14 C15 119.4(2) . . ?
C19 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C1 C2 C3 120.9(2) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C14 C15 C16 121.0(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C25 C26 N7 106.63(17) . . ?
C25 C26 H26 126.7 . . ?
N7 C26 H26 126.7 . . ?
N7 C23 C22 113.47(17) . . ?
N7 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
N7 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C6 C1 C2 120.0(2) . . ?
C6 C1 H1A 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C28 C29 C30 120.39(18) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
N6 C21 C22 115.20(18) . . ?
N6 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
N6 C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C1 C6 C5 119.9(3) . . ?
C1 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?

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 O3 C33 O4 -8.3(2) . . . . ?
Zn1 O3 C33 C27 170.04(10) . . . . ?
C27 C32 C31 C30 -1.2(3) . . . . ?
C27 C32 C31 C34 177.08(15) . . . . ?
C31 C32 C27 C28 -0.3(3) . . . . ?
C31 C32 C27 C33 179.41(14) . . . . ?
O4 C33 C27 C28 175.84(18) . . . . ?
O3 C33 C27 C28 -2.6(2) . . . . ?
O4 C33 C27 C32 -3.8(2) . . . . ?
O3 C33 C27 C32 177.74(14) . . . . ?
Zn1 O5 C34 O6 2.9(3) 1_565 . . . ?
Zn1 O5 C34 C31 -176.34(11) 1_565 . . . ?
C30 C31 C34 O6 -19.8(3) . . . . ?
C32 C31 C34 O6 161.99(16) . . . . ?
C30 C31 C34 O5 159.47(18) . . . . ?
C32 C31 C34 O5 -18.8(2) . . . . ?
C11 N3 C13 C12 -0.03(19) . . . . ?
C10 N3 C13 C12 177.90(16) . . . . ?
C11 N3 C10 C9 83.5(2) . . . . ?
C13 N3 C10 C9 -94.1(2) . . . . ?
C12 N4 C11 N3 0.3(2) . . . . ?
Zn1 N4 C11 N3 176.49(11) . . . . ?
C13 N3 C11 N4 -0.2(2) . . . . ?
C10 N3 C11 N4 -178.15(15) . . . . ?
C25 N8 C24 N7 -0.4(2) . . . . ?
Zn1 N8 C24 N7 -174.71(12) . . . . ?
C26 N7 C24 N8 0.7(2) . . . . ?
C23 N7 C24 N8 178.03(18) . . . . ?
C21 N6 C20 O2 0.3(3) . . . . ?
C21 N6 C20 N5 -178.25(19) . . . . ?
C17 N5 C20 O2 0.3(3) . . . . ?
C17 N5 C20 N6 178.84(18) . . . . ?
N3 C13 C12 N4 0.2(2) . . . . ?
C11 N4 C12 C13 -0.4(2) . . . . ?
Zn1 N4 C12 C13 -176.75(12) . . . . ?
C32 C31 C30 C29 1.4(3) . . . . ?
C34 C31 C30 C29 -176.8(2) . . . . ?
C7 N1 C4 C3 34.7(3) . . . . ?
C7 N1 C4 C5 -145.8(2) . . . . ?
C7 N2 C8 C9 82.9(2) . . . . ?
C8 N2 C7 O1 3.2(3) . . . . ?
C8 N2 C7 N1 -175.47(17) . . . . ?
C4 N1 C7 O1 -1.2(3) . . . . ?
C4 N1 C7 N2 177.43(19) . . . . ?
N2 C8 C9 C10 177.81(17) . . . . ?
N3 C10 C9 C8 58.1(2) . . . . ?
C19 C18 C17 C16 2.1(3) . . . . ?
C19 C18 C17 N5 -176.81(19) . . . . ?
C20 N5 C17 C16 38.8(3) . . . . ?
C20 N5 C17 C18 -142.3(2) . . . . ?
C32 C27 C28 C29 1.5(3) . . . . ?
C33 C27 C28 C29 -178.2(2) . . . . ?
C24 N8 C25 C26 0.0(2) . . . . ?
Zn1 N8 C25 C26 174.56(14) . . . . ?
C18 C17 C16 C15 0.1(3) . . . . ?
N5 C17 C16 C15 179.0(2) . . . . ?
C17 C18 C19 C14 -2.5(3) . . . . ?
C5 C4 C3 C2 -0.1(3) . . . . ?
N1 C4 C3 C2 179.4(2) . . . . ?
C18 C19 C14 C15 0.7(3) . . . . ?
C4 C3 C2 C1 -0.8(4) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
N1 C4 C5 C6 -178.7(2) . . . . ?
C19 C14 C15 C16 1.5(4) . . . . ?
C17 C16 C15 C14 -1.9(3) . . . . ?
N8 C25 C26 N7 0.5(2) . . . . ?
C24 N7 C26 C25 -0.7(2) . . . . ?
C23 N7 C26 C25 -178.00(19) . . . . ?
C24 N7 C23 C22 138.8(2) . . . . ?
C26 N7 C23 C22 -44.4(3) . . . . ?
C21 C22 C23 N7 -77.4(3) . . . . ?
C3 C2 C1 C6 1.0(4) . . . . ?
C27 C28 C29 C30 -1.2(4) . . . . ?
C31 C30 C29 C28 -0.3(4) . . . . ?
C20 N6 C21 C22 -102.7(2) . . . . ?
C23 C22 C21 N6 55.6(3) . . . . ?
C2 C1 C6 C5 -0.3(4) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?

_refine_diff_density_max         0.246
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.034

####################################################################### 
# 
# 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_39TAZnN
_database_code_depnum_ccdc_archive 'CCDC 2306273'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2023-11-07 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_audit_creation_date             2023-05-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H20 N4 O5 Zn, C3 H7 N O'
_chemical_formula_sum            'C24 H27 N5 O6 Zn'
_chemical_formula_weight         546.87
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.887(2)
_cell_length_b                   13.685(3)
_cell_length_c                   16.805(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.712(6)
_cell_angle_gamma                90
_cell_volume                     2467.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1546 before and 0.0890 after correction.
The Ratio of minimum to maximum transmission is 0.7946.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.5923
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37429
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.898
_diffrn_ambient_temperature      105.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3354
_reflns_number_total             4304
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.903
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+26.2432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1721
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C9(H9A,H9B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C15(H15), C16(H16), C18(H18), C19(H19), C11(H11), C12(H12),
 C13(H13), C3(H3), C1(H1A), C2(H2A), C5(H5), C6(H6), C22(H22)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.14052(6) 0.49551(4) 0.01456(3) 0.0143(2) Uani 1 1 d . . . . .
O3 O -0.0994(4) 0.5820(3) 0.0914(2) 0.0245(9) Uani 1 1 d . . . . .
O5 O 0.1397(4) 0.8824(3) 0.4437(2) 0.0237(9) Uani 1 1 d . . . . .
O2 O 0.1095(4) 0.5804(3) 0.1087(2) 0.0259(10) Uani 1 1 d . . . . .
O4 O -0.0692(4) 0.8801(3) 0.4282(2) 0.0257(9) Uani 1 1 d . . . . .
N4 N 0.3196(4) 0.4606(3) 0.0511(3) 0.0194(10) Uani 1 1 d . . . . .
N3 N 0.5183(4) 0.4688(4) 0.1039(3) 0.0219(11) Uani 1 1 d . . . . .
O1 O 0.4125(5) 0.6433(4) 0.3676(3) 0.0441(13) Uani 1 1 d . . . . .
N5 N 0.9494(5) 0.5728(4) 0.5778(3) 0.0307(13) Uani 1 1 d . . . . .
N2 N 0.5884(5) 0.5622(4) 0.3544(3) 0.0371(14) Uani 1 1 d . . . . .
H2 H 0.660001 0.538636 0.379068 0.045 Uiso 1 1 calc R U . . .
C17 C 0.0276(6) 0.7835(4) 0.3403(3) 0.0202(12) Uani 1 1 d . . . . .
C20 C 0.0064(5) 0.6040(4) 0.1289(3) 0.0179(12) Uani 1 1 d . . . . .
C14 C 0.0130(5) 0.6645(4) 0.2045(3) 0.0197(12) Uani 1 1 d . . . . .
N1 N 0.5596(6) 0.6120(5) 0.4791(3) 0.0391(14) Uani 1 1 d . . . . .
H1 H 0.634102 0.586225 0.493443 0.047 Uiso 1 1 calc R U . . .
C21 C 0.0341(6) 0.8536(4) 0.4108(3) 0.0198(13) Uani 1 1 d . . . . .
C15 C 0.1275(6) 0.6828(4) 0.2527(3) 0.0243(13) Uani 1 1 d . . . . .
H15 H 0.201029 0.654277 0.239471 0.029 Uiso 1 1 calc R U . . .
C16 C 0.1346(6) 0.7429(4) 0.3205(3) 0.0217(13) Uani 1 1 d . . . . .
H16 H 0.213127 0.755819 0.352941 0.026 Uiso 1 1 calc R U . . .
C18 C -0.0874(6) 0.7629(4) 0.2934(3) 0.0244(13) Uani 1 1 d . . . . .
H18 H -0.161458 0.788756 0.308073 0.029 Uiso 1 1 calc R U . . .
C19 C -0.0942(6) 0.7044(4) 0.2250(3) 0.0227(13) Uani 1 1 d . . . . .
H19 H -0.172610 0.691950 0.192244 0.027 Uiso 1 1 calc R U . . .
O6 O 0.7908(6) 0.5051(5) 0.4916(4) 0.0627(16) Uani 1 1 d . . . . .
C11 C 0.4136(5) 0.5179(4) 0.0765(3) 0.0213(13) Uani 1 1 d . . . . .
H11 H 0.408290 0.587211 0.075519 0.026 Uiso 1 1 calc R U . . .
C10 C 0.6383(6) 0.5097(5) 0.1403(4) 0.0290(14) Uani 1 1 d . . . . .
H10A H 0.642840 0.578540 0.122969 0.035 Uiso 1 1 calc R U . . .
H10B H 0.705673 0.473104 0.120577 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3672(6) 0.3670(4) 0.0622(4) 0.0273(14) Uani 1 1 d . . . . .
H12 H 0.321038 0.308671 0.048790 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4895(6) 0.3711(4) 0.0950(4) 0.0277(14) Uani 1 1 d . . . . .
H13 H 0.544294 0.317508 0.109049 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5114(6) 0.6079(5) 0.3979(4) 0.0293(15) Uani 1 1 d . . . . .
C3 C 0.3848(7) 0.6887(4) 0.5339(4) 0.0316(15) Uani 1 1 d . . . . .
H3 H 0.332148 0.688686 0.482674 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6596(6) 0.5056(5) 0.2324(3) 0.0259(13) Uani 1 1 d . . . . .
H9A H 0.668833 0.436527 0.249930 0.031 Uiso 1 1 calc R U . . .
H9B H 0.738091 0.540010 0.253967 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5052(7) 0.6522(5) 0.5419(4) 0.0329(15) Uani 1 1 d . . . . .
C1 C 0.4170(7) 0.7249(5) 0.6770(4) 0.0349(16) Uani 1 1 d . . . . .
H1A H 0.386292 0.749169 0.722860 0.042 Uiso 1 1 calc R U . . .
C2 C 0.3417(7) 0.7251(4) 0.6014(4) 0.0335(16) Uani 1 1 d . . . . .
H2A H 0.259555 0.750655 0.595804 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5825(7) 0.6532(5) 0.6186(4) 0.0359(16) Uani 1 1 d . . . . .
H5 H 0.665529 0.629425 0.624772 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5539(6) 0.5514(6) 0.2670(4) 0.0358(16) Uani 1 1 d . . . . .
H8A H 0.534094 0.616334 0.242097 0.043 Uiso 1 1 calc R U . . .
H8B H 0.478664 0.509908 0.254411 0.043 Uiso 1 1 calc R U . . .
C6 C 0.5360(7) 0.6891(5) 0.6846(4) 0.0387(17) Uani 1 1 d . . . . .
H6 H 0.587671 0.688985 0.736164 0.046 Uiso 1 1 calc R U . . .
C24 C 1.0445(8) 0.5653(6) 0.6485(4) 0.046(2) Uani 1 1 d . . . . .
H24A H 1.038870 0.501321 0.673896 0.070 Uiso 1 1 calc R U . . .
H24B H 1.032544 0.616946 0.686868 0.070 Uiso 1 1 calc R U . . .
H24C H 1.126779 0.572437 0.632870 0.070 Uiso 1 1 calc R U . . .
C22 C 0.8710(7) 0.5011(6) 0.5551(5) 0.0470(19) Uani 1 1 d . . . . .
H22 H 0.874955 0.444171 0.587777 0.056 Uiso 1 1 calc R U . . .
C23 C 0.9417(9) 0.6606(6) 0.5308(5) 0.058(2) Uani 1 1 d . . . . .
H23A H 0.878115 0.652810 0.482457 0.086 Uiso 1 1 calc R U . . .
H23B H 1.022575 0.673676 0.514706 0.086 Uiso 1 1 calc R U . . .
H23C H 0.919136 0.715399 0.562996 0.086 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 Zn1 3.0184(14) 3_565 ?
Zn1 O3 2.056(4) 3_565 ?
Zn1 O5 2.051(4) 4_575 ?
Zn1 O2 2.037(4) . ?
Zn1 O4 2.067(4) 2_545 ?
Zn1 N4 2.000(5) . ?
O3 C20 1.253(7) . ?
O5 C21 1.251(7) . ?
O2 C20 1.267(7) . ?
O4 C21 1.262(7) . ?
N4 C11 1.302(7) . ?
N4 C12 1.382(7) . ?
N3 C11 1.337(7) . ?
N3 C10 1.459(8) . ?
N3 C13 1.375(8) . ?
O1 C7 1.212(8) . ?
N5 C24 1.442(8) . ?
N5 C22 1.314(9) . ?
N5 C23 1.433(9) . ?
N2 H2 0.8800 . ?
N2 C7 1.356(8) . ?
N2 C8 1.461(8) . ?
C17 C21 1.517(8) . ?
C17 C16 1.382(8) . ?
C17 C18 1.392(8) . ?
C20 C14 1.509(7) . ?
C14 C15 1.389(8) . ?
C14 C19 1.383(8) . ?
N1 H1 0.8800 . ?
N1 C7 1.377(8) . ?
N1 C4 1.408(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(8) . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.393(8) . ?
C19 H19 0.9500 . ?
O6 C22 1.261(9) . ?
C11 H11 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.526(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.354(9) . ?
C13 H13 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.388(10) . ?
C3 C2 1.392(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.510(9) . ?
C4 C5 1.415(9) . ?
C1 H1A 0.9500 . ?
C1 C2 1.391(10) . ?
C1 C6 1.371(10) . ?
C2 H2A 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.384(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C6 H6 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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 Zn1 Zn1 79.28(12) 3_565 3_565 ?
O3 Zn1 O4 87.97(16) 3_565 2_545 ?
O5 Zn1 Zn1 88.14(12) 4_575 3_565 ?
O5 Zn1 O3 86.48(16) 4_575 3_565 ?
O5 Zn1 O4 157.99(17) 4_575 2_545 ?
O2 Zn1 Zn1 78.82(12) . 3_565 ?
O2 Zn1 O3 157.93(17) . 3_565 ?
O2 Zn1 O5 90.08(17) . 4_575 ?
O2 Zn1 O4 87.12(17) . 2_545 ?
O4 Zn1 Zn1 69.90(12) 2_545 3_565 ?
N4 Zn1 Zn1 165.50(14) . 3_565 ?
N4 Zn1 O3 101.62(18) . 3_565 ?
N4 Zn1 O5 106.35(17) . 4_575 ?
N4 Zn1 O2 100.28(18) . . ?
N4 Zn1 O4 95.62(18) . 2_545 ?
C20 O3 Zn1 127.3(4) . 3_565 ?
C21 O5 Zn1 115.2(4) . 4_576 ?
C20 O2 Zn1 128.6(4) . . ?
C21 O4 Zn1 138.3(4) . 2 ?
C11 N4 Zn1 128.9(4) . . ?
C11 N4 C12 104.9(5) . . ?
C12 N4 Zn1 125.9(4) . . ?
C11 N3 C10 127.1(5) . . ?
C11 N3 C13 106.6(5) . . ?
C13 N3 C10 126.2(5) . . ?
C22 N5 C24 121.8(6) . . ?
C22 N5 C23 119.4(6) . . ?
C23 N5 C24 118.8(6) . . ?
C7 N2 H2 119.6 . . ?
C7 N2 C8 120.8(6) . . ?
C8 N2 H2 119.6 . . ?
C16 C17 C21 120.9(5) . . ?
C16 C17 C18 119.7(5) . . ?
C18 C17 C21 119.3(5) . . ?
O3 C20 O2 125.8(5) . . ?
O3 C20 C14 117.6(5) . . ?
O2 C20 C14 116.6(5) . . ?
C15 C14 C20 120.0(5) . . ?
C19 C14 C20 120.3(5) . . ?
C19 C14 C15 119.7(5) . . ?
C7 N1 H1 115.8 . . ?
C7 N1 C4 128.4(6) . . ?
C4 N1 H1 115.8 . . ?
O5 C21 O4 126.5(5) . . ?
O5 C21 C17 117.5(5) . . ?
O4 C21 C17 115.9(5) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(6) . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.1(6) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(5) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 120.2(6) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
N4 C11 N3 112.8(5) . . ?
N4 C11 H11 123.6 . . ?
N3 C11 H11 123.6 . . ?
N3 C10 H10A 109.1 . . ?
N3 C10 H10B 109.1 . . ?
N3 C10 C9 112.5(5) . . ?
H10A C10 H10B 107.8 . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
N4 C12 H12 125.2 . . ?
C13 C12 N4 109.7(5) . . ?
C13 C12 H12 125.2 . . ?
N3 C13 H13 127.0 . . ?
C12 C13 N3 106.0(5) . . ?
C12 C13 H13 127.0 . . ?
O1 C7 N2 123.0(6) . . ?
O1 C7 N1 124.3(6) . . ?
N2 C7 N1 112.7(6) . . ?
C4 C3 H3 120.3 . . ?
C4 C3 C2 119.5(6) . . ?
C2 C3 H3 120.3 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C8 C9 C10 112.4(5) . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
N1 C4 C5 115.2(6) . . ?
C3 C4 N1 125.3(6) . . ?
C3 C4 C5 119.5(6) . . ?
C2 C1 H1A 120.4 . . ?
C6 C1 H1A 120.4 . . ?
C6 C1 C2 119.2(6) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 C3 121.1(7) . . ?
C1 C2 H2A 119.5 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(7) . . ?
C6 C5 H5 120.3 . . ?
N2 C8 C9 110.2(5) . . ?
N2 C8 H8A 109.6 . . ?
N2 C8 H8B 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C1 C6 C5 121.3(7) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
N5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C22 H22 118.8 . . ?
O6 C22 N5 122.5(8) . . ?
O6 C22 H22 118.8 . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O3 C20 O2 -1.5(8) 3_565 . . . ?
Zn1 O3 C20 C14 178.1(3) 3_565 . . . ?
Zn1 O5 C21 O4 -14.0(7) 4_576 . . . ?
Zn1 O5 C21 C17 162.9(4) 4_576 . . . ?
Zn1 O2 C20 O3 -3.1(8) . . . . ?
Zn1 O2 C20 C14 177.2(3) . . . . ?
Zn1 O4 C21 O5 20.5(9) 2 . . . ?
Zn1 O4 C21 C17 -156.4(4) 2 . . . ?
Zn1 N4 C11 N3 173.5(4) . . . . ?
Zn1 N4 C12 C13 -173.8(4) . . . . ?
O3 C20 C14 C15 173.6(5) . . . . ?
O3 C20 C14 C19 -8.3(8) . . . . ?
O2 C20 C14 C15 -6.7(8) . . . . ?
O2 C20 C14 C19 171.3(5) . . . . ?
N4 C12 C13 N3 -0.4(7) . . . . ?
N3 C10 C9 C8 -53.2(8) . . . . ?
C17 C18 C19 C14 1.7(9) . . . . ?
C20 C14 C15 C16 176.7(5) . . . . ?
C20 C14 C19 C18 -177.9(5) . . . . ?
C14 C15 C16 C17 0.7(9) . . . . ?
N1 C4 C5 C6 -178.4(6) . . . . ?
C21 C17 C16 C15 -176.5(5) . . . . ?
C21 C17 C18 C19 175.3(5) . . . . ?
C15 C14 C19 C18 0.2(9) . . . . ?
C16 C17 C21 O5 8.6(8) . . . . ?
C16 C17 C21 O4 -174.2(5) . . . . ?
C16 C17 C18 C19 -2.4(9) . . . . ?
C18 C17 C21 O5 -169.0(5) . . . . ?
C18 C17 C21 O4 8.2(8) . . . . ?
C18 C17 C16 C15 1.2(8) . . . . ?
C19 C14 C15 C16 -1.4(9) . . . . ?
C11 N4 C12 C13 0.6(7) . . . . ?
C11 N3 C10 C9 98.7(7) . . . . ?
C11 N3 C13 C12 0.0(7) . . . . ?
C10 N3 C11 N4 -176.6(5) . . . . ?
C10 N3 C13 C12 177.0(5) . . . . ?
C10 C9 C8 N2 -169.5(6) . . . . ?
C12 N4 C11 N3 -0.7(6) . . . . ?
C13 N3 C11 N4 0.4(7) . . . . ?
C13 N3 C10 C9 -77.7(8) . . . . ?
C7 N2 C8 C9 175.4(6) . . . . ?
C7 N1 C4 C3 6.0(11) . . . . ?
C7 N1 C4 C5 -174.7(7) . . . . ?
C3 C4 C5 C6 1.0(10) . . . . ?
C4 N1 C7 O1 3.0(12) . . . . ?
C4 N1 C7 N2 -178.8(7) . . . . ?
C4 C3 C2 C1 -0.6(9) . . . . ?
C4 C5 C6 C1 -0.8(11) . . . . ?
C2 C3 C4 N1 179.0(6) . . . . ?
C2 C3 C4 C5 -0.3(9) . . . . ?
C2 C1 C6 C5 -0.1(10) . . . . ?
C8 N2 C7 O1 -1.2(11) . . . . ?
C8 N2 C7 N1 -179.4(6) . . . . ?
C6 C1 C2 C3 0.8(10) . . . . ?
C24 N5 C22 O6 -177.0(7) . . . . ?
C23 N5 C22 O6 2.2(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L39
_database_code_depnum_ccdc_archive 'CCDC 2306274'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2023-11-07 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_audit_creation_date             2023-05-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H16 N4 O'
_chemical_formula_sum            'C13 H16 N4 O'
_chemical_formula_weight         244.30
_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'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.5917(6)
_cell_length_b                   9.9828(6)
_cell_length_c                   15.1695(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.225(2)
_cell_angle_gamma                90
_cell_volume                     1300.10(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9815
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.967
_exptl_transmission_factor_min   0.942
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41423
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.443
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1873
_reflns_number_total             2292
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²+0.8369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1254
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C3(H3), C12(H12), C2(H2A), C5(H5), C1(H1A), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
N3 N 0.6343(2) 0.52323(18) 0.08755(11) 0.0474(5) Uani 1 1 d . . . . .
O1 O 0.6523(3) 0.68008(16) 0.43161(12) 0.0802(6) Uani 1 1 d . . . . .
N4 N 0.7164(3) 0.71675(19) 0.03813(13) 0.0634(6) Uani 1 1 d . . . . .
N2 N 0.6587(3) 0.4732(2) 0.37355(13) 0.0597(6) Uani 1 1 d . . . . .
N1 N 0.7503(3) 0.5045(2) 0.51316(13) 0.0595(6) Uani 1 1 d . . . . .
C9 C 0.6072(3) 0.3933(2) 0.22486(15) 0.0566(6) Uani 1 1 d . . . . .
H9A H 0.551534 0.317483 0.248368 0.068 Uiso 1 1 calc R U . . .
H9B H 0.715671 0.367778 0.221214 0.068 Uiso 1 1 calc R U . . .
C4 C 0.7923(3) 0.5652(2) 0.59359(14) 0.0509(6) Uani 1 1 d . . . . .
C7 C 0.6840(3) 0.5616(2) 0.43896(15) 0.0515(6) Uani 1 1 d . . . . .
C11 C 0.6069(3) 0.6546(2) 0.07962(15) 0.0592(7) Uani 1 1 d . . . . .
H11 H 0.519768 0.697027 0.101145 0.071 Uiso 1 1 calc R U . . .
C13 C 0.7709(3) 0.4996(3) 0.04861(16) 0.0603(7) Uani 1 1 d . . . . .
H13 H 0.820986 0.417573 0.043539 0.072 Uiso 1 1 calc R U . . .
C3 C 0.7271(3) 0.6833(3) 0.62261(17) 0.0622(7) Uani 1 1 d . . . . .
H3 H 0.653299 0.728656 0.587433 0.075 Uiso 1 1 calc R U . . .
C10 C 0.5416(3) 0.4238(3) 0.13301(15) 0.0661(7) Uani 1 1 d . . . . .
H10A H 0.537698 0.341844 0.098696 0.079 Uiso 1 1 calc R U . . .
H10B H 0.435877 0.456807 0.136960 0.079 Uiso 1 1 calc R U . . .
C12 C 0.8193(3) 0.6188(3) 0.01879(17) 0.0637(7) Uani 1 1 d . . . . .
H12 H 0.910629 0.632222 -0.010961 0.076 Uiso 1 1 calc R U . . .
C8 C 0.5957(3) 0.5097(2) 0.28750(15) 0.0607(7) Uani 1 1 d . . . . .
H8A H 0.652843 0.585490 0.265207 0.073 Uiso 1 1 calc R U . . .
H8B H 0.487558 0.535892 0.291710 0.073 Uiso 1 1 calc R U . . .
C2 C 0.7733(4) 0.7331(3) 0.7048(2) 0.0801(9) Uani 1 1 d . . . . .
H2A H 0.730665 0.813069 0.723988 0.096 Uiso 1 1 calc R U . . .
C5 C 0.9018(3) 0.5006(3) 0.64781(16) 0.0660(7) Uani 1 1 d . . . . .
H5 H 0.947504 0.421821 0.628677 0.079 Uiso 1 1 calc R U . . .
C1 C 0.8797(4) 0.6680(4) 0.75827(19) 0.0896(11) Uani 1 1 d . . . . .
H1A H 0.908144 0.702374 0.813538 0.107 Uiso 1 1 calc R U . . .
C6 C 0.9439(4) 0.5513(4) 0.72948(19) 0.0856(10) Uani 1 1 d . . . . .
H6 H 1.016521 0.505991 0.765431 0.103 Uiso 1 1 calc R U . . .
H1 H 0.777(3) 0.424(3) 0.5089(15) 0.054(7) Uiso 1 1 d . . . . .
H2 H 0.682(3) 0.395(3) 0.3835(16) 0.064(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
N3 C11 1.337(3) . ?
N3 C13 1.354(3) . ?
N3 C10 1.462(3) . ?
O1 C7 1.218(3) . ?
N4 C11 1.309(3) . ?
N4 C12 1.358(3) . ?
N2 C7 1.339(3) . ?
N2 C8 1.440(3) . ?
N2 H2 0.82(3) . ?
N1 C4 1.397(3) . ?
N1 C7 1.366(3) . ?
N1 H1 0.84(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.514(3) . ?
C9 C8 1.507(3) . ?
C4 C3 1.385(3) . ?
C4 C5 1.385(3) . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.344(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.386(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 H12 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C2 H2A 0.9300 . ?
C2 C1 1.363(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(4) . ?
C1 H1A 0.9300 . ?
C1 C6 1.368(5) . ?
C6 H6 0.9300 . ?

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
C11 N3 C13 106.5(2) . . ?
C11 N3 C10 127.6(2) . . ?
C13 N3 C10 125.8(2) . . ?
C11 N4 C12 104.4(2) . . ?
C7 N2 C8 123.3(2) . . ?
C7 N2 H2 117.4(18) . . ?
C8 N2 H2 119.3(18) . . ?
C4 N1 H1 114.8(16) . . ?
C7 N1 C4 128.6(2) . . ?
C7 N1 H1 116.3(16) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C8 C9 C10 113.2(2) . . ?
C3 C4 N1 123.6(2) . . ?
C3 C4 C5 118.8(2) . . ?
C5 C4 N1 117.6(2) . . ?
O1 C7 N2 122.9(2) . . ?
O1 C7 N1 124.4(2) . . ?
N2 C7 N1 112.7(2) . . ?
N3 C11 H11 123.8 . . ?
N4 C11 N3 112.4(2) . . ?
N4 C11 H11 123.8 . . ?
N3 C13 H13 126.9 . . ?
C12 C13 N3 106.1(2) . . ?
C12 C13 H13 126.9 . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C2 119.1(3) . . ?
C2 C3 H3 120.5 . . ?
N3 C10 C9 112.39(19) . . ?
N3 C10 H10A 109.1 . . ?
N3 C10 H10B 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
N4 C12 H12 124.7 . . ?
C13 C12 N4 110.6(2) . . ?
C13 C12 H12 124.7 . . ?
N2 C8 C9 110.19(19) . . ?
N2 C8 H8A 109.6 . . ?
N2 C8 H8B 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 C3 121.8(3) . . ?
C1 C2 H2A 119.1 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C2 C1 H1A 120.5 . . ?
C2 C1 C6 119.1(3) . . ?
C6 C1 H1A 120.5 . . ?
C5 C6 H6 119.8 . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 H6 119.8 . . ?

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
N3 C13 C12 N4 0.0(3) . . . . ?
N1 C4 C3 C2 178.0(2) . . . . ?
N1 C4 C5 C6 -177.2(2) . . . . ?
C4 N1 C7 O1 1.1(4) . . . . ?
C4 N1 C7 N2 -179.7(2) . . . . ?
C4 C3 C2 C1 -0.9(4) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C7 N2 C8 C9 170.3(2) . . . . ?
C7 N1 C4 C3 23.0(4) . . . . ?
C7 N1 C4 C5 -159.0(3) . . . . ?
C11 N3 C13 C12 -0.1(3) . . . . ?
C11 N3 C10 C9 -98.3(3) . . . . ?
C11 N4 C12 C13 0.0(3) . . . . ?
C13 N3 C11 N4 0.1(3) . . . . ?
C13 N3 C10 C9 78.1(3) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C3 C2 C1 C6 0.9(5) . . . . ?
C10 N3 C11 N4 177.1(2) . . . . ?
C10 N3 C13 C12 -177.2(2) . . . . ?
C10 C9 C8 N2 179.5(2) . . . . ?
C12 N4 C11 N3 -0.1(3) . . . . ?
C8 N2 C7 O1 1.8(4) . . . . ?
C8 N2 C7 N1 -177.4(2) . . . . ?
C8 C9 C10 N3 67.4(3) . . . . ?
C2 C1 C6 C5 0.0(5) . . . . ?
C5 C4 C3 C2 0.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_39IspZnNEtOH
_database_code_depnum_ccdc_archive 'CCDC 2306272'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2023-11-07 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H36 N8 O6 Zn, 2(C2 H6 O), H2 O'
_chemical_formula_sum            'C38 H50 N8 O9 Zn'
_chemical_formula_weight         828.23

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      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                   16.0036(10)
_cell_length_b                   9.5490(6)
_cell_length_c                   27.2906(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.520(2)
_cell_angle_gamma                90
_cell_volume                     4100.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9835
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.31

_exptl_crystal_description       Rod
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   0.6750
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.661
_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-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1525 before and 0.0879 after correction.
The Ratio of minimum to maximum transmission is 0.9056.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40165
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.294
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7199
_reflns_number_gt                4749
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+8.6921P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         7199
_refine_ls_number_parameters     516
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1380
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.082
_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 0.75903(3) 0.07949(5) 0.51537(2) 0.03878(16) Uani 1 1 d . . . . .
O4 O 0.7747(2) 0.3780(3) 0.50365(11) 0.0492(8) Uani 1 1 d . . . . .
O3 O 0.7770(2) 0.2264(3) 0.56585(11) 0.0484(8) Uani 1 1 d . . . . .
O5 O 0.7628(2) 0.8876(3) 0.54140(11) 0.0484(8) Uani 1 1 d . . . . .
O2 O 1.0733(2) 0.0813(4) 0.25746(11) 0.0564(9) Uani 1 1 d . . . . .
O6 O 0.7113(2) 0.9519(3) 0.60751(12) 0.0614(10) Uani 1 1 d . . . . .
O1 O 0.4158(2) 0.2063(4) 0.21809(12) 0.0651(10) Uani 1 1 d . . . . .
N8 N 0.8529(2) 0.0639(4) 0.47625(13) 0.0439(9) Uani 1 1 d . . . . .
N4 N 0.6477(2) 0.1082(4) 0.47002(13) 0.0426(9) Uani 1 1 d . . . . .
O7 O 0.1098(2) 0.9246(4) 0.34755(15) 0.0728(11) Uani 1 1 d G . . . .
H7A H 0.107170 0.988007 0.325482 0.109 Uiso 1 1 d G U . . .
H7B H 0.158655 0.888081 0.348957 0.109 Uiso 1 1 d G U . . .
N7 N 0.9491(2) 0.1192(4) 0.43165(13) 0.0460(10) Uani 1 1 d . . . . .
N3 N 0.5427(2) 0.2049(4) 0.41828(13) 0.0448(10) Uani 1 1 d . . . . .
N2 N 0.4957(3) 0.3938(4) 0.24767(14) 0.0578(11) Uani 1 1 d . . . . .
H2 H 0.529572 0.458265 0.241197 0.069 Uiso 1 1 calc R U . . .
O9 O 0.6469(2) 0.0088(6) 0.68997(15) 0.0919(14) Uani 1 1 d . . . . .
H9 H 0.667395 0.003662 0.664610 0.138 Uiso 1 1 calc R U . . .
N6 N 1.0031(3) 0.2815(4) 0.26803(14) 0.0569(11) Uani 1 1 d . . . . .
H6 H 0.970002 0.346546 0.253944 0.068 Uiso 1 1 calc R U . . .
N1 N 0.5072(3) 0.3005(5) 0.17216(15) 0.0577(12) Uani 1 1 d D . . . .
N5 N 1.0056(3) 0.2023(4) 0.18936(14) 0.0557(11) Uani 1 1 d . . . . .
H5 H 0.963549 0.258296 0.180213 0.067 Uiso 1 1 calc R U . . .
C31 C 0.7481(3) 0.7124(4) 0.60029(15) 0.0327(10) Uani 1 1 d . . . . .
C34 C 0.7394(3) 0.8621(4) 0.58215(16) 0.0367(10) Uani 1 1 d . . . . .
C27 C 0.7667(3) 0.4664(4) 0.58409(15) 0.0348(10) Uani 1 1 d . . . . .
C32 C 0.7605(2) 0.6047(4) 0.56811(15) 0.0333(10) Uani 1 1 d . . . . .
H32 H 0.764754 0.625651 0.535371 0.040 Uiso 1 1 calc R U . . .
C33 C 0.7736(3) 0.3517(4) 0.54748(17) 0.0396(11) Uani 1 1 d . . . . .
C11 C 0.6212(3) 0.2204(5) 0.44328(16) 0.0444(12) Uani 1 1 d . . . . .
H11 H 0.653754 0.300551 0.442156 0.053 Uiso 1 1 calc R U . . .
C30 C 0.7443(3) 0.6807(4) 0.64936(16) 0.0425(11) Uani 1 1 d . . . . .
H30 H 0.735776 0.751824 0.671205 0.051 Uiso 1 1 calc R U . . .
C17 C 1.0415(3) 0.1415(5) 0.15092(17) 0.0454(12) Uani 1 1 d . . . . .
C28 C 0.7629(3) 0.4375(5) 0.63338(16) 0.0468(12) Uani 1 1 d . . . . .
H28 H 0.767131 0.345371 0.644579 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4693(3) 0.2952(6) 0.21322(17) 0.0527(13) Uani 1 1 d . . . . .
C24 C 0.8905(3) 0.1673(5) 0.45675(16) 0.0448(12) Uani 1 1 d . . . . .
H24 H 0.877935 0.261596 0.459996 0.054 Uiso 1 1 calc R U . . .
C20 C 1.0300(3) 0.1823(5) 0.23943(17) 0.0476(12) Uani 1 1 d . . . . .
C18 C 0.9947(3) 0.1450(5) 0.10331(18) 0.0531(13) Uani 1 1 d . . . . .
H18 H 0.939151 0.178163 0.098123 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4816(3) 0.2327(5) 0.12630(16) 0.0464(12) Uani 1 1 d . . . . .
C22 C 0.9695(3) 0.2006(5) 0.34854(16) 0.0511(13) Uani 1 1 d . . . . .
H22A H 0.965184 0.104739 0.336570 0.061 Uiso 1 1 calc R U . . .
H22B H 0.913171 0.241835 0.341580 0.061 Uiso 1 1 calc R U . . .
C29 C 0.7529(3) 0.5437(5) 0.66603(17) 0.0522(13) Uani 1 1 d . . . . .
H29 H 0.752081 0.523343 0.699252 0.063 Uiso 1 1 calc R U . . .
C25 C 0.8898(3) -0.0569(5) 0.46243(17) 0.0530(13) Uani 1 1 d . . . . .
H25 H 0.876146 -0.147343 0.470872 0.064 Uiso 1 1 calc R U . . .
C9 C 0.5210(3) 0.2989(6) 0.33288(16) 0.0564(14) Uani 1 1 d . . . . .
H9A H 0.580315 0.325798 0.336560 0.068 Uiso 1 1 calc R U . . .
H9B H 0.515721 0.203601 0.320396 0.068 Uiso 1 1 calc R U . . .
C3 C 0.4011(3) 0.1805(5) 0.11029(18) 0.0565(14) Uani 1 1 d . . . . .
H3 H 0.361646 0.182165 0.131421 0.068 Uiso 1 1 calc R U . . .
C10 C 0.4949(3) 0.3037(5) 0.38301(16) 0.0552(13) Uani 1 1 d . . . . .
H10A H 0.503592 0.397711 0.396428 0.066 Uiso 1 1 calc R U . . .
H10B H 0.434787 0.282427 0.379045 0.066 Uiso 1 1 calc R U . . .
C23 C 1.0025(3) 0.2018(5) 0.40419(17) 0.0532(13) Uani 1 1 d . . . . .
H23A H 1.059856 0.164435 0.410761 0.064 Uiso 1 1 calc R U . . .
H23B H 1.004934 0.297684 0.416083 0.064 Uiso 1 1 calc R U . . .
C5 C 0.5404(3) 0.2262(5) 0.09470(18) 0.0531(13) Uani 1 1 d . . . . .
H5A H 0.595599 0.258103 0.105420 0.064 Uiso 1 1 calc R U . . .
C26 C 0.9482(3) -0.0238(5) 0.43501(18) 0.0569(14) Uani 1 1 d . . . . .
H26 H 0.981823 -0.086021 0.420939 0.068 Uiso 1 1 calc R U . . .
C21 C 1.0282(3) 0.2820(5) 0.32173(16) 0.0531(13) Uani 1 1 d . . . . .
H21A H 1.030743 0.378124 0.333358 0.064 Uiso 1 1 calc R U . . .
H21B H 1.084948 0.242873 0.330432 0.064 Uiso 1 1 calc R U . . .
C8 C 0.4684(3) 0.3941(5) 0.29561(16) 0.0573(14) Uani 1 1 d . . . . .
H8A H 0.409404 0.364811 0.290948 0.069 Uiso 1 1 calc R U . . .
H8B H 0.471875 0.488744 0.308699 0.069 Uiso 1 1 calc R U . . .
C1 C 0.4361(4) 0.1228(5) 0.03110(19) 0.0635(15) Uani 1 1 d . . . . .
H1A H 0.420438 0.087766 -0.001068 0.076 Uiso 1 1 calc R U . . .
C16 C 1.1229(3) 0.0879(6) 0.1582(2) 0.0658(15) Uani 1 1 d . . . . .
H16 H 1.155244 0.083586 0.190174 0.079 Uiso 1 1 calc R U . . .
C12 C 0.5808(3) 0.0164(5) 0.4607(2) 0.0601(14) Uani 1 1 d . . . . .
H12 H 0.580368 -0.072802 0.474286 0.072 Uiso 1 1 calc R U . . .
C19 C 1.0287(4) 0.1004(5) 0.0635(2) 0.0666(16) Uani 1 1 d . . . . .
H19 H 0.996522 0.105242 0.031519 0.080 Uiso 1 1 calc R U . . .
C2 C 0.3787(4) 0.1253(5) 0.06262(19) 0.0598(14) Uani 1 1 d . . . . .
H2A H 0.324326 0.089710 0.052046 0.072 Uiso 1 1 calc R U . . .
C13 C 0.5161(3) 0.0745(6) 0.4291(2) 0.0634(15) Uani 1 1 d . . . . .
H13 H 0.463528 0.033965 0.416879 0.076 Uiso 1 1 calc R U . . .
C6 C 0.5164(4) 0.1720(5) 0.0473(2) 0.0625(15) Uani 1 1 d . . . . .
H6A H 0.555676 0.169103 0.026019 0.075 Uiso 1 1 calc R U . . .
C14 C 1.1098(5) 0.0486(5) 0.0705(2) 0.0706(17) Uani 1 1 d . . . . .
H14 H 1.133143 0.019269 0.043449 0.085 Uiso 1 1 calc R U . . .
O8 O 0.2567(4) 0.3409(8) 0.22089(19) 0.133(2) Uani 1 1 d . . . . .
H8 H 0.299372 0.298979 0.216427 0.200 Uiso 1 1 calc R U . . .
C15 C 1.1562(4) 0.0405(6) 0.1177(2) 0.0745(17) Uani 1 1 d . . . . .
H15 H 1.210685 0.002752 0.122764 0.089 Uiso 1 1 calc R U . . .
C38 C 0.7118(4) 0.0241(8) 0.7312(2) 0.091(2) Uani 1 1 d D . . . .
H38A H 0.761238 -0.026339 0.724691 0.110 Uiso 1 1 calc R U . . .
H38B H 0.693916 -0.020518 0.759535 0.110 Uiso 1 1 calc R U . . .
C37 C 0.7381(5) 0.1687(8) 0.7456(3) 0.144(3) Uani 1 1 d D . . . .
H37A H 0.754380 0.215756 0.717685 0.216 Uiso 1 1 calc R U . . .
H37B H 0.785413 0.166736 0.772829 0.216 Uiso 1 1 calc R U . . .
H37C H 0.691546 0.217725 0.755532 0.216 Uiso 1 1 calc R U . . .
C36 C 0.2249(6) 0.4216(12) 0.1787(4) 0.167(4) Uani 1 1 d D . . . .
H36A H 0.175643 0.472170 0.185425 0.200 Uiso 1 1 calc R U . . .
H36B H 0.204808 0.357550 0.151450 0.200 Uiso 1 1 calc R U . . .
C35 C 0.2809(6) 0.5227(10) 0.1611(4) 0.159(4) Uani 1 1 d D . . . .
H35A H 0.308791 0.578050 0.188593 0.238 Uiso 1 1 calc R U . . .
H35B H 0.248073 0.582622 0.136576 0.238 Uiso 1 1 calc R U . . .
H35C H 0.322658 0.473899 0.146399 0.238 Uiso 1 1 calc R U . . .
H1 H 0.551(2) 0.352(4) 0.1759(18) 0.066(18) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.950(3) . ?
Zn1 O5 1.962(3) 1_545 ?
Zn1 N4 1.994(4) . ?
Zn1 N8 2.001(4) . ?
O4 C33 1.225(5) . ?
O3 C33 1.295(5) . ?
O5 C34 1.261(5) . ?
O2 C20 1.236(5) . ?
O6 C34 1.236(5) . ?
O1 C7 1.230(6) . ?
N8 C24 1.318(5) . ?
N8 C25 1.379(5) . ?
N4 C11 1.322(5) . ?
N4 C12 1.371(6) . ?
O7 H7A 0.8498 . ?
O7 H7B 0.8503 . ?
N7 C24 1.340(5) . ?
N7 C26 1.369(6) . ?
N7 C23 1.466(6) . ?
N3 C11 1.324(5) . ?
N3 C13 1.365(6) . ?
N3 C10 1.460(6) . ?
N2 C7 1.343(6) . ?
N2 C8 1.453(6) . ?
N2 H2 0.8600 . ?
O9 C38 1.394(7) . ?
O9 H9 0.8200 . ?
N6 C20 1.347(6) . ?
N6 C21 1.447(5) . ?
N6 H6 0.8600 . ?
N1 C7 1.370(6) . ?
N1 C4 1.402(6) . ?
N1 H1 0.852(19) . ?
N5 C20 1.364(5) . ?
N5 C17 1.410(6) . ?
N5 H5 0.8600 . ?
C31 C30 1.385(6) . ?
C31 C32 1.389(5) . ?
C31 C34 1.512(5) . ?
C27 C28 1.385(6) . ?
C27 C32 1.389(5) . ?
C27 C33 1.500(6) . ?
C32 H32 0.9300 . ?
C11 H11 0.9300 . ?
C30 C29 1.383(6) . ?
C30 H30 0.9300 . ?
C17 C18 1.377(6) . ?
C17 C16 1.379(7) . ?
C28 C29 1.378(6) . ?
C28 H28 0.9300 . ?
C24 H24 0.9300 . ?
C18 C19 1.369(7) . ?
C18 H18 0.9300 . ?
C4 C3 1.376(6) . ?
C4 C5 1.389(6) . ?
C22 C21 1.508(6) . ?
C22 C23 1.514(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C29 H29 0.9300 . ?
C25 C26 1.338(6) . ?
C25 H25 0.9300 . ?
C9 C8 1.503(6) . ?
C9 C10 1.502(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C3 C2 1.389(6) . ?
C3 H3 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C5 C6 1.382(7) . ?
C5 H5A 0.9300 . ?
C26 H26 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C1 C6 1.365(7) . ?
C1 C2 1.368(7) . ?
C1 H1A 0.9300 . ?
C16 C15 1.389(7) . ?
C16 H16 0.9300 . ?
C12 C13 1.341(7) . ?
C12 H12 0.9300 . ?
C19 C14 1.370(8) . ?
C19 H19 0.9300 . ?
C2 H2A 0.9300 . ?
C13 H13 0.9300 . ?
C6 H6A 0.9300 . ?
C14 C15 1.366(8) . ?
C14 H14 0.9300 . ?
O8 C36 1.403(9) . ?
O8 H8 0.8200 . ?
C15 H15 0.9300 . ?
C38 C37 1.475(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C36 C35 1.457(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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
O3 Zn1 O5 115.16(12) . 1_545 ?
O3 Zn1 N4 109.84(14) . . ?
O5 Zn1 N4 108.56(14) 1_545 . ?
O3 Zn1 N8 113.72(14) . . ?
O5 Zn1 N8 98.44(14) 1_545 . ?
N4 Zn1 N8 110.59(14) . . ?
C33 O3 Zn1 113.6(3) . . ?
C34 O5 Zn1 120.3(3) . 1_565 ?
C24 N8 C25 105.5(4) . . ?
C24 N8 Zn1 127.0(3) . . ?
C25 N8 Zn1 127.5(3) . . ?
C11 N4 C12 104.7(4) . . ?
C11 N4 Zn1 127.9(3) . . ?
C12 N4 Zn1 127.3(3) . . ?
H7A O7 H7B 104.5 . . ?
C24 N7 C26 107.0(4) . . ?
C24 N7 C23 127.2(4) . . ?
C26 N7 C23 125.8(4) . . ?
C11 N3 C13 107.1(4) . . ?
C11 N3 C10 126.9(4) . . ?
C13 N3 C10 125.8(4) . . ?
C7 N2 C8 121.6(4) . . ?
C7 N2 H2 119.2 . . ?
C8 N2 H2 119.2 . . ?
C38 O9 H9 109.5 . . ?
C20 N6 C21 122.0(4) . . ?
C20 N6 H6 119.0 . . ?
C21 N6 H6 119.0 . . ?
C7 N1 C4 127.7(4) . . ?
C7 N1 H1 114(3) . . ?
C4 N1 H1 118(3) . . ?
C20 N5 C17 127.3(4) . . ?
C20 N5 H5 116.3 . . ?
C17 N5 H5 116.3 . . ?
C30 C31 C32 119.1(4) . . ?
C30 C31 C34 120.4(4) . . ?
C32 C31 C34 120.6(4) . . ?
O6 C34 O5 123.9(4) . . ?
O6 C34 C31 119.6(4) . . ?
O5 C34 C31 116.5(4) . . ?
C28 C27 C32 118.8(4) . . ?
C28 C27 C33 121.5(4) . . ?
C32 C27 C33 119.7(4) . . ?
C27 C32 C31 121.0(4) . . ?
C27 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
O4 C33 O3 124.1(4) . . ?
O4 C33 C27 121.1(4) . . ?
O3 C33 C27 114.8(4) . . ?
N4 C11 N3 111.9(4) . . ?
N4 C11 H11 124.1 . . ?
N3 C11 H11 124.1 . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C18 C17 C16 118.9(5) . . ?
C18 C17 N5 117.8(4) . . ?
C16 C17 N5 123.2(4) . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
O1 C7 N2 123.0(5) . . ?
O1 C7 N1 122.4(5) . . ?
N2 C7 N1 114.6(5) . . ?
N8 C24 N7 111.3(4) . . ?
N8 C24 H24 124.4 . . ?
N7 C24 H24 124.4 . . ?
O2 C20 N6 122.2(4) . . ?
O2 C20 N5 123.1(5) . . ?
N6 C20 N5 114.7(4) . . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C3 C4 C5 119.2(5) . . ?
C3 C4 N1 123.7(4) . . ?
C5 C4 N1 117.0(4) . . ?
C21 C22 C23 110.4(4) . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C28 C29 C30 120.0(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C26 C25 N8 109.5(4) . . ?
C26 C25 H25 125.3 . . ?
N8 C25 H25 125.3 . . ?
C8 C9 C10 112.5(4) . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
N3 C10 C9 112.4(4) . . ?
N3 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
N3 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
N7 C23 C22 112.3(4) . . ?
N7 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
N7 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C25 C26 N7 106.8(4) . . ?
C25 C26 H26 126.6 . . ?
N7 C26 H26 126.6 . . ?
N6 C21 C22 114.0(4) . . ?
N6 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
N6 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
N2 C8 C9 112.6(4) . . ?
N2 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N2 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C6 C1 C2 119.4(5) . . ?
C6 C1 H1A 120.3 . . ?
C2 C1 H1A 120.3 . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C13 C12 N4 109.9(5) . . ?
C13 C12 H12 125.0 . . ?
N4 C12 H12 125.0 . . ?
C18 C19 C14 120.3(5) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C1 C2 C3 120.5(5) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
C12 C13 N3 106.3(5) . . ?
C12 C13 H13 126.8 . . ?
N3 C13 H13 126.8 . . ?
C1 C6 C5 121.1(5) . . ?
C1 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C15 C14 C19 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
C19 C14 H14 120.3 . . ?
C36 O8 H8 109.5 . . ?
C14 C15 C16 120.7(6) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
O9 C38 C37 116.6(6) . . ?
O9 C38 H38A 108.2 . . ?
C37 C38 H38A 108.2 . . ?
O9 C38 H38B 108.2 . . ?
C37 C38 H38B 108.2 . . ?
H38A C38 H38B 107.3 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O8 C36 C35 118.8(9) . . ?
O8 C36 H36A 107.6 . . ?
C35 C36 H36A 107.6 . . ?
O8 C36 H36B 107.6 . . ?
C35 C36 H36B 107.6 . . ?
H36A C36 H36B 107.0 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O5 C34 O6 1.7(6) 1_565 . . . ?
Zn1 O5 C34 C31 -177.4(3) 1_565 . . . ?
C30 C31 C34 O6 -15.1(6) . . . . ?
C32 C31 C34 O6 165.1(4) . . . . ?
C30 C31 C34 O5 164.0(4) . . . . ?
C32 C31 C34 O5 -15.7(6) . . . . ?
C28 C27 C32 C31 -2.0(6) . . . . ?
C33 C27 C32 C31 175.6(4) . . . . ?
C30 C31 C32 C27 1.8(6) . . . . ?
C34 C31 C32 C27 -178.5(4) . . . . ?
Zn1 O3 C33 O4 -12.7(6) . . . . ?
Zn1 O3 C33 C27 166.3(3) . . . . ?
C28 C27 C33 O4 178.1(4) . . . . ?
C32 C27 C33 O4 0.6(6) . . . . ?
C28 C27 C33 O3 -1.0(6) . . . . ?
C32 C27 C33 O3 -178.4(4) . . . . ?
C12 N4 C11 N3 0.3(5) . . . . ?
Zn1 N4 C11 N3 -178.3(3) . . . . ?
C13 N3 C11 N4 -0.3(5) . . . . ?
C10 N3 C11 N4 -176.3(4) . . . . ?
C32 C31 C30 C29 0.3(7) . . . . ?
C34 C31 C30 C29 -179.5(4) . . . . ?
C20 N5 C17 C18 163.0(5) . . . . ?
C20 N5 C17 C16 -21.5(8) . . . . ?
C32 C27 C28 C29 0.2(7) . . . . ?
C33 C27 C28 C29 -177.3(4) . . . . ?
C8 N2 C7 O1 5.9(8) . . . . ?
C8 N2 C7 N1 -173.6(4) . . . . ?
C4 N1 C7 O1 14.8(8) . . . . ?
C4 N1 C7 N2 -165.7(5) . . . . ?
C25 N8 C24 N7 -0.3(5) . . . . ?
Zn1 N8 C24 N7 -178.2(3) . . . . ?
C26 N7 C24 N8 0.5(5) . . . . ?
C23 N7 C24 N8 178.7(4) . . . . ?
C21 N6 C20 O2 4.6(7) . . . . ?
C21 N6 C20 N5 -175.5(4) . . . . ?
C17 N5 C20 O2 -18.9(8) . . . . ?
C17 N5 C20 N6 161.2(4) . . . . ?
C16 C17 C18 C19 -2.0(7) . . . . ?
N5 C17 C18 C19 173.6(4) . . . . ?
C7 N1 C4 C3 18.8(8) . . . . ?
C7 N1 C4 C5 -164.9(5) . . . . ?
C27 C28 C29 C30 1.8(8) . . . . ?
C31 C30 C29 C28 -2.0(7) . . . . ?
C24 N8 C25 C26 -0.1(5) . . . . ?
Zn1 N8 C25 C26 177.7(3) . . . . ?
C5 C4 C3 C2 -1.6(8) . . . . ?
N1 C4 C3 C2 174.6(5) . . . . ?
C11 N3 C10 C9 78.1(6) . . . . ?
C13 N3 C10 C9 -97.3(6) . . . . ?
C8 C9 C10 N3 176.5(4) . . . . ?
C24 N7 C23 C22 -100.7(5) . . . . ?
C26 N7 C23 C22 77.1(6) . . . . ?
C21 C22 C23 N7 -177.8(4) . . . . ?
C3 C4 C5 C6 2.2(7) . . . . ?
N1 C4 C5 C6 -174.2(5) . . . . ?
N8 C25 C26 N7 0.5(6) . . . . ?
C24 N7 C26 C25 -0.6(6) . . . . ?
C23 N7 C26 C25 -178.8(4) . . . . ?
C20 N6 C21 C22 -89.7(6) . . . . ?
C23 C22 C21 N6 177.7(4) . . . . ?
C7 N2 C8 C9 83.8(6) . . . . ?
C10 C9 C8 N2 177.7(4) . . . . ?
C18 C17 C16 C15 0.8(8) . . . . ?
N5 C17 C16 C15 -174.6(5) . . . . ?
C11 N4 C12 C13 -0.2(6) . . . . ?
Zn1 N4 C12 C13 178.4(3) . . . . ?
C17 C18 C19 C14 1.3(8) . . . . ?
C6 C1 C2 C3 1.6(8) . . . . ?
C4 C3 C2 C1 -0.3(8) . . . . ?
N4 C12 C13 N3 0.0(6) . . . . ?
C11 N3 C13 C12 0.1(6) . . . . ?
C10 N3 C13 C12 176.3(4) . . . . ?
C2 C1 C6 C5 -0.9(8) . . . . ?
C4 C5 C6 C1 -1.0(8) . . . . ?
C18 C19 C14 C15 0.7(8) . . . . ?
C19 C14 C15 C16 -1.9(9) . . . . ?
C17 C16 C15 C14 1.2(9) . . . . ?

_refine_diff_density_max         0.368
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.065

