# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_MOF1
_database_code_depnum_ccdc_archive 'CCDC 2260842'
loop_
_audit_author_name
_audit_author_address
'Mayank Gupta'
;IIT Kanpur
India
;
_audit_update_record             
;
2023-05-09 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2023-05-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H25 N5 O4 Zn'
_chemical_formula_sum            'C24 H25 N5 O4 Zn'
_chemical_formula_weight         512.86
_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           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x, -y, -z'
'-x+1/2, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x-1/2, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z-1/2'

_cell_length_a                   34.992(5)
_cell_length_b                   17.836(5)
_cell_length_c                   21.716(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     13553(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    99
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABAS; Bruker, 2000)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1416
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            82395
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.284
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3426
_reflns_number_total             6425
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.924
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6425
_refine_ls_number_restraints     329
_refine_ls_R_factor_all          0.1525
_refine_ls_R_factor_gt           0.0948
_refine_ls_restrained_S_all      1.013
_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)+(0.1818P)²+36.5800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2696
_refine_ls_wR_factor_ref         0.3174
_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,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N1A) = Uanis(C3A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C30(H30A,
 H30B), C34(H34A,H34B)
5.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C4A(H4A), C17(H17), C19(H19), C25(H25), C27(H27), C28(H28),
 C29(H29), C32(H32), C2R(H2R), C3R(H3R)
5.c X=CH2 refined with riding coordinates:
 N1A(H1AA,H1AB)
;
_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 0.15236(2) 0.23147(5) 0.55575(4) 0.0458(3) Uani 1 1 d . U . . .
O2A O 0.10161(15) 0.1236(3) 0.6139(2) 0.0711(15) Uani 1 1 d . U . . .
N4 N 0.16769(16) 0.6472(3) 0.0027(3) 0.0534(14) Uani 1 1 d . U . . .
N5 N 0.15642(16) 0.3250(3) 0.5025(3) 0.0519(14) Uani 1 1 d . U . . .
N6 N 0.1751(2) 0.4918(3) 0.1923(3) 0.0617(16) Uani 1 1 d . U . . .
O1A O 0.09653(15) 0.2268(3) 0.5596(2) 0.0615(14) Uani 1 1 d . U . . .
C2A C 0.03933(19) 0.1729(4) 0.5944(3) 0.0451(15) Uani 1 1 d . U . . .
C1A C 0.0820(2) 0.1729(4) 0.5899(3) 0.0492(16) Uani 1 1 d . U . . .
C3A C 0.0194(3) 0.1221(6) 0.6269(5) 0.113(2) Uani 1 1 d . U . . .
C12 C 0.1839(2) 0.5342(5) 0.0869(3) 0.0605(18) Uani 1 1 d . U . . .
N13 N 0.1770(3) 0.4977(4) 0.3239(3) 0.096(3) Uani 1 1 d . U . . .
C14 C 0.2116(2) 0.5773(5) 0.0601(4) 0.075(2) Uani 1 1 d . U . . .
H14 H 0.237088 0.567929 0.069696 0.090 Uiso 1 1 calc R U . . .
C4A C 0.0197(2) 0.2265(4) 0.5603(4) 0.067(2) Uani 1 1 d . U . . .
H4A H 0.033077 0.262160 0.537604 0.080 Uiso 1 1 calc R U . . .
C16 C 0.1919(3) 0.4735(5) 0.1332(3) 0.073(2) Uani 1 1 d . U . . .
H16A H 0.181392 0.426371 0.118552 0.088 Uiso 1 1 calc R U . . .
H16B H 0.219247 0.467364 0.137882 0.088 Uiso 1 1 calc R U . . .
C17 C 0.1403(2) 0.6029(5) 0.0278(4) 0.078(3) Uani 1 1 d . U . . .
H17 H 0.114998 0.610421 0.016329 0.093 Uiso 1 1 calc R U . . .
C19 C 0.2033(2) 0.6334(4) 0.0198(4) 0.065(2) Uani 1 1 d . U . . .
H19 H 0.222960 0.662532 0.003921 0.078 Uiso 1 1 calc R U . . .
C21 C 0.1540(3) 0.4425(5) 0.2922(4) 0.076(2) Uani 1 1 d . U . . .
H21A H 0.128506 0.462237 0.285048 0.091 Uiso 1 1 calc R U . . .
H21B H 0.151725 0.397620 0.317166 0.091 Uiso 1 1 calc R U . . .
C23 C 0.1588(4) 0.5175(5) 0.3833(4) 0.118(4) Uani 1 1 d . U . . .
H23A H 0.132802 0.534110 0.376408 0.141 Uiso 1 1 calc R U . . .
H23B H 0.172840 0.558067 0.402769 0.141 Uiso 1 1 calc R U . . .
C24 C 0.1733(3) 0.4238(4) 0.2306(3) 0.078(2) Uani 1 1 d . U . . .
H24A H 0.198858 0.404998 0.237973 0.093 Uiso 1 1 calc R U . . .
H24B H 0.158818 0.385252 0.209446 0.093 Uiso 1 1 calc R U . . .
C25 C 0.1255(3) 0.4268(5) 0.4527(4) 0.087(3) Uani 1 1 d . U . . .
H25 H 0.103096 0.453590 0.445683 0.104 Uiso 1 1 calc R U . . .
C27 C 0.1889(2) 0.3468(5) 0.4765(4) 0.070(2) Uani 1 1 d . U . . .
H27 H 0.211191 0.320108 0.484615 0.083 Uiso 1 1 calc R U . . .
C28 C 0.1249(2) 0.3658(4) 0.4906(4) 0.067(2) Uani 1 1 d . U . . .
H28 H 0.101868 0.351865 0.508776 0.081 Uiso 1 1 calc R U . . .
C29 C 0.1905(3) 0.4089(6) 0.4372(4) 0.095(3) Uani 1 1 d . U . . .
H29 H 0.213680 0.422571 0.419531 0.114 Uiso 1 1 calc R U . . .
C30 C 0.1952(3) 0.5476(5) 0.2245(4) 0.088(3) Uani 1 1 d . U . . .
H30A H 0.195912 0.592800 0.199643 0.105 Uiso 1 1 calc R U . . .
H30B H 0.221377 0.531029 0.230427 0.105 Uiso 1 1 calc R U . . .
C31 C 0.1590(3) 0.4492(5) 0.4247(4) 0.080(2) Uani 1 1 d . U . . .
C32 C 0.1484(3) 0.5489(6) 0.0684(4) 0.083(3) Uani 1 1 d . U . . .
H32 H 0.128401 0.520409 0.084265 0.099 Uiso 1 1 calc R U . . .
C34 C 0.1786(5) 0.5655(5) 0.2845(4) 0.141(5) Uani 1 1 d . U . . .
H34A H 0.152981 0.585223 0.278827 0.169 Uiso 1 1 calc R U . . .
H34B H 0.193846 0.603747 0.304564 0.169 Uiso 1 1 calc R U . . .
N1A N 0.0396(2) 0.0659(5) 0.6594(4) 0.113(2) Uani 1 1 d . U . . .
H1AA H 0.064195 0.064762 0.658123 0.136 Uiso 1 1 calc R U . . .
H1AB H 0.027357 0.032916 0.680428 0.136 Uiso 1 1 calc R U . . .
O2B O 0.22678(18) 0.2467(3) 0.5844(3) 0.0788(17) Uani 1 1 d . U . . .
O1B O 0.17309(18) 0.2451(3) 0.6384(2) 0.0696(15) Uani 1 1 d . U . . .
C1V C 0.2100(3) 0.2484(4) 0.6338(5) 0.069(2) Uani 1 1 d . U . . .
C1R C 0.2300(3) 0.2517(4) 0.6939(4) 0.067(2) Uani 1 1 d . U . . .
C2R C 0.2696(3) 0.2529(4) 0.6936(4) 0.072(2) Uani 1 1 d . U . . .
H2R H 0.282681 0.253382 0.656346 0.087 Uiso 1 1 calc R U . . .
C3R C 0.2104(2) 0.2534(3) 0.7515(4) 0.0630(19) Uani 1 1 d . U . . .
H3R H 0.183810 0.254817 0.752172 0.076 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 N4 2.039(6) 10_556 ?
Zn1 N5 2.034(6) . ?
Zn1 O1A 1.957(5) . ?
Zn1 O1B 1.950(5) . ?
O2A C1A 1.231(8) . ?
N4 C17 1.356(9) . ?
N4 C19 1.322(9) . ?
N5 C27 1.328(9) . ?
N5 C28 1.348(9) . ?
N6 C16 1.449(9) . ?
N6 C24 1.472(9) . ?
N6 C30 1.406(10) . ?
O1A C1A 1.272(8) . ?
C2A C1A 1.496(10) . ?
C2A C3A 1.344(11) . ?
C2A C4A 1.391(10) . ?
C3A C3A 1.36(2) 11 ?
C3A N1A 1.414(12) . ?
C12 C14 1.369(11) . ?
C12 C16 1.504(10) . ?
C12 C32 1.333(11) . ?
N13 C21 1.446(10) . ?
N13 C23 1.482(11) . ?
N13 C34 1.482(10) . ?
C14 H14 0.9300 . ?
C14 C19 1.361(10) . ?
C4A C4A 1.379(16) 11 ?
C4A H4A 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C32 1.336(12) . ?
C19 H19 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C24 1.535(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C31 1.514(12) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25 0.9300 . ?
C25 C28 1.365(11) . ?
C25 C31 1.380(14) . ?
C27 H27 0.9300 . ?
C27 C29 1.400(11) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C31 1.343(14) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C34 1.463(12) . ?
C32 H32 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
N1A H1AA 0.8600 . ?
N1A H1AB 0.8600 . ?
O2B C1V 1.223(11) . ?
O1B C1V 1.297(11) . ?
C1V C1R 1.480(11) . ?
C1R C2R 1.386(13) . ?
C1R C3R 1.427(12) . ?
C2R H2R 0.9300 . ?
C2R C3R 1.384(10) 4_556 ?
C3R H3R 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
N5 Zn1 N4 103.4(2) . 10_556 ?
O1A Zn1 N4 105.0(2) . 10_556 ?
O1A Zn1 N5 97.4(2) . . ?
O1B Zn1 N4 124.5(2) . 10_556 ?
O1B Zn1 N5 113.3(2) . . ?
O1B Zn1 O1A 109.7(3) . . ?
C17 N4 Zn1 119.6(5) . 10_566 ?
C19 N4 Zn1 124.1(5) . 10_566 ?
C19 N4 C17 116.3(7) . . ?
C27 N5 Zn1 122.8(5) . . ?
C27 N5 C28 117.5(7) . . ?
C28 N5 Zn1 119.7(5) . . ?
C16 N6 C24 109.4(6) . . ?
C30 N6 C16 113.4(7) . . ?
C30 N6 C24 108.9(6) . . ?
C1A O1A Zn1 117.0(5) . . ?
C3A C2A C1A 123.4(7) . . ?
C3A C2A C4A 119.2(7) . . ?
C4A C2A C1A 117.3(7) . . ?
O2A C1A O1A 122.4(7) . . ?
O2A C1A C2A 122.0(7) . . ?
O1A C1A C2A 115.6(6) . . ?
C2A C3A C3A 121.2(5) . 11 ?
C2A C3A N1A 118.8(8) . . ?
C3A C3A N1A 120.0(5) 11 . ?
C14 C12 C16 123.9(8) . . ?
C32 C12 C14 115.0(8) . . ?
C32 C12 C16 121.1(8) . . ?
C21 N13 C23 109.7(9) . . ?
C21 N13 C34 107.6(7) . . ?
C23 N13 C34 108.9(7) . . ?
C12 C14 H14 118.9 . . ?
C19 C14 C12 122.3(8) . . ?
C19 C14 H14 118.9 . . ?
C2A C4A H4A 120.2 . . ?
C4A C4A C2A 119.6(4) 11 . ?
C4A C4A H4A 120.2 11 . ?
N6 C16 C12 110.8(6) . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N4 C17 H17 118.8 . . ?
C32 C17 N4 122.5(8) . . ?
C32 C17 H17 118.8 . . ?
N4 C19 C14 121.4(7) . . ?
N4 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
N13 C21 H21A 110.0 . . ?
N13 C21 H21B 110.0 . . ?
N13 C21 C24 108.5(7) . . ?
H21A C21 H21B 108.4 . . ?
C24 C21 H21A 110.0 . . ?
C24 C21 H21B 110.0 . . ?
N13 C23 H23A 109.9 . . ?
N13 C23 H23B 109.9 . . ?
N13 C23 C31 108.9(8) . . ?
H23A C23 H23B 108.3 . . ?
C31 C23 H23A 109.9 . . ?
C31 C23 H23B 109.9 . . ?
N6 C24 C21 109.4(7) . . ?
N6 C24 H24A 109.8 . . ?
N6 C24 H24B 109.8 . . ?
C21 C24 H24A 109.8 . . ?
C21 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C28 C25 H25 119.7 . . ?
C28 C25 C31 120.7(9) . . ?
C31 C25 H25 119.7 . . ?
N5 C27 H27 119.2 . . ?
N5 C27 C29 121.7(8) . . ?
C29 C27 H27 119.2 . . ?
N5 C28 C25 122.2(8) . . ?
N5 C28 H28 118.9 . . ?
C25 C28 H28 118.9 . . ?
C27 C29 H29 119.5 . . ?
C31 C29 C27 120.9(10) . . ?
C31 C29 H29 119.5 . . ?
N6 C30 H30A 108.9 . . ?
N6 C30 H30B 108.9 . . ?
N6 C30 C34 113.4(9) . . ?
H30A C30 H30B 107.7 . . ?
C34 C30 H30A 108.9 . . ?
C34 C30 H30B 108.9 . . ?
C25 C31 C23 119.5(10) . . ?
C29 C31 C23 123.6(11) . . ?
C29 C31 C25 117.0(9) . . ?
C12 C32 C17 122.5(8) . . ?
C12 C32 H32 118.7 . . ?
C17 C32 H32 118.7 . . ?
N13 C34 H34A 109.5 . . ?
N13 C34 H34B 109.5 . . ?
C30 C34 N13 110.6(8) . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C3A N1A H1AA 120.0 . . ?
C3A N1A H1AB 120.0 . . ?
H1AA N1A H1AB 120.0 . . ?
C1V O1B Zn1 107.9(6) . . ?
O2B C1V O1B 122.9(8) . . ?
O2B C1V C1R 123.2(9) . . ?
O1B C1V C1R 113.9(9) . . ?
C2R C1R C1V 117.9(10) . . ?
C2R C1R C3R 119.0(8) . . ?
C3R C1R C1V 123.2(9) . . ?
C1R C2R H2R 119.9 . . ?
C3R C2R C1R 120.2(9) 4_556 . ?
C3R C2R H2R 119.9 4_556 . ?
C1R C3R H3R 119.6 . . ?
C2R C3R C1R 120.8(8) 4_556 . ?
C2R C3R H3R 119.6 4_556 . ?

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 N4 C17 C32 -177.2(8) 10_566 . . . ?
Zn1 N4 C19 C14 178.5(6) 10_566 . . . ?
Zn1 N5 C27 C29 176.3(6) . . . . ?
Zn1 N5 C28 C25 -176.6(6) . . . . ?
Zn1 O1A C1A O2A -2.8(9) . . . . ?
Zn1 O1A C1A C2A 177.3(4) . . . . ?
Zn1 O1B C1V O2B 3.2(10) . . . . ?
Zn1 O1B C1V C1R -174.7(5) . . . . ?
N4 C17 C32 C12 -0.4(17) . . . . ?
N5 C27 C29 C31 0.4(14) . . . . ?
N6 C30 C34 N13 58.5(14) . . . . ?
C1A C2A C3A C3A -176.4(4) . . . 11 ?
C1A C2A C3A N1A 0.9(15) . . . . ?
C1A C2A C4A C4A 176.6(4) . . . 11 ?
C3A C2A C1A O2A 3.1(12) . . . . ?
C3A C2A C1A O1A -176.9(8) . . . . ?
C3A C2A C4A C4A -0.1(10) . . . 11 ?
C12 C14 C19 N4 -2.5(13) . . . . ?
N13 C21 C24 N6 -61.9(9) . . . . ?
N13 C23 C31 C25 -129.2(10) . . . . ?
N13 C23 C31 C29 52.3(14) . . . . ?
C14 C12 C16 N6 116.0(9) . . . . ?
C14 C12 C32 C17 -1.6(15) . . . . ?
C4A C2A C1A O2A -173.5(7) . . . . ?
C4A C2A C1A O1A 6.5(9) . . . . ?
C4A C2A C3A C3A 0.1(10) . . . 11 ?
C4A C2A C3A N1A 177.4(9) . . . . ?
C16 N6 C24 C21 -177.7(7) . . . . ?
C16 N6 C30 C34 -179.3(8) . . . . ?
C16 C12 C14 C19 -177.8(8) . . . . ?
C16 C12 C32 C17 179.3(9) . . . . ?
C17 N4 C19 C14 0.3(12) . . . . ?
C19 N4 C17 C32 1.1(13) . . . . ?
C21 N13 C23 C31 65.2(11) . . . . ?
C21 N13 C34 C30 -59.3(13) . . . . ?
C23 N13 C21 C24 179.4(7) . . . . ?
C23 N13 C34 C30 -178.2(10) . . . . ?
C24 N6 C16 C12 163.5(7) . . . . ?
C24 N6 C30 C34 -57.3(11) . . . . ?
C27 N5 C28 C25 0.9(12) . . . . ?
C27 C29 C31 C23 179.1(8) . . . . ?
C27 C29 C31 C25 0.6(15) . . . . ?
C28 N5 C27 C29 -1.2(12) . . . . ?
C28 C25 C31 C23 -179.5(8) . . . . ?
C28 C25 C31 C29 -0.9(14) . . . . ?
C30 N6 C16 C12 -74.8(9) . . . . ?
C30 N6 C24 C21 58.0(10) . . . . ?
C31 C25 C28 N5 0.2(13) . . . . ?
C32 C12 C14 C19 3.1(13) . . . . ?
C32 C12 C16 N6 -65.0(11) . . . . ?
C34 N13 C21 C24 61.1(10) . . . . ?
C34 N13 C23 C31 -177.3(10) . . . . ?
O2B C1V C1R C2R 0.1(11) . . . . ?
O2B C1V C1R C3R -179.7(7) . . . . ?
O1B C1V C1R C2R 177.9(6) . . . . ?
O1B C1V C1R C3R -1.8(10) . . . . ?
C1V C1R C2R C3R -177.8(6) . . . 4_556 ?
C1V C1R C3R C2R 176.9(7) . . . 4_556 ?
C2R C1R C3R C2R -2.8(9) . . . 4_556 ?
C3R C1R C2R C3R 2.0(9) . . . 4_556 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.168 -0.587 2715.0 798.4 ?
2 0.500 -0.693 -0.163 2715.0 798.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
