# Supplementary Information (SI) for Materials Advances.
# 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_km2_zn_a
_database_code_depnum_ccdc_archive 'CCDC 2210785'
loop_
_audit_author_name
_audit_author_address
'E. Moraes'
;University of Campinas
Portugal
;
#Added by publCIF



_audit_update_record             
;
2024-02-12 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;


_refine_ls_number_constraints    0
#Added by publCIF




_diffrn_standards_number         ?
#Added by publCIF




_diffrn_radiation_monochromator  'CCD 8.3333 PIXELS MM-1'
#Added by publCIF




_symmetry_space_group_name_hall  ?
#Added by publCIF




_cell_special_details            P1
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ZnL11
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 N4 O2 Zn'
_chemical_formula_weight         515.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.738(4)
_cell_length_b                   10.411(5)
_cell_length_c                   12.649(5)
_cell_angle_alpha                88.498(9)
_cell_angle_beta                 70.206(9)
_cell_angle_gamma                84.715(9)
_cell_volume                     1201.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    1.056
_shelx_estimated_absorpt_T_min   0.573
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'FINE-FOCUS SEALED TUBE, Mo Ka (? = 0.71073 \%A)'
_diffrn_measurement_device_type  'BRUKER APEX CCD DETECTOR DIFFRACTOMETER'

_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19292
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.711
_diffrn_reflns_theta_max         27.874
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5743
_reflns_number_gt                4800
_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       'APEX2 (Bruker, 2010)'
_computing_cell_refinement       OLEX2
_computing_data_reduction        
;
NARROW-FRAME ALGORITHM, USING A MONOCLINIC UNIT CELL YIELDED
A TOTAL OF 39489 REFLECTIONS TO A MAXIMUM ? ANGLE OF 30.58° (0.70 Å RESOLUTION)
(SAINT (BRUKER,
2010)*)
;

_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    MERCURY
_computing_publication_material  publCIF
_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)+(0.0335P)²+0.5682P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       0
_refine_ls_number_reflns         5743
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0760
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
Zn01 Zn 0.38317(2) 0.68705(2) 0.17774(2) 0.01960(7) Uani 1 1 d . . . . .
O002 O 0.58433(13) 0.72562(12) 0.14181(10) 0.0208(3) Uani 1 1 d . . . . .
O003 O 0.27560(14) 0.79720(12) 0.09860(11) 0.0240(3) Uani 1 1 d . . . . .
N004 N 0.34068(15) 0.52549(14) 0.11636(12) 0.0172(3) Uani 1 1 d . . . . .
N005 N 0.31321(15) 0.74823(14) 0.33783(12) 0.0180(3) Uani 1 1 d . . . . .
N006 N 0.45226(16) 0.44545(14) 0.23750(12) 0.0194(3) Uani 1 1 d . . . . .
N007 N 0.11286(16) 0.81547(15) 0.50149(13) 0.0218(3) Uani 1 1 d . . . . .
C008 C 0.27462(19) 0.52094(17) 0.04278(15) 0.0191(4) Uani 1 1 d . . . . .
H008 H 0.2662 0.4381 0.0171 0.023 Uiso 1 1 calc R U . . .
C009 C 0.63870(18) 0.77365(16) 0.21140(15) 0.0171(3) Uani 1 1 d . . . . .
C00A C 0.40256(19) 0.79578(16) 0.37975(15) 0.0183(3) Uani 1 1 d . . . . .
H00A H 0.3617 0.8244 0.4556 0.022 Uiso 1 1 calc R U . . .
C00B C 0.39749(19) 0.28732(17) 0.12535(14) 0.0189(4) Uani 1 1 d . . . . .
H00B H 0.3564 0.2690 0.0698 0.023 Uiso 1 1 calc R U . . .
C00C C 0.39677(18) 0.41350(17) 0.15887(14) 0.0175(3) Uani 1 1 d . . . . .
C00D C 0.16502(19) 0.74119(17) 0.40911(15) 0.0187(4) Uani 1 1 d . . . . .
C00E C 0.45957(19) 0.18912(17) 0.17491(15) 0.0200(4) Uani 1 1 d . . . . .
C00F C 0.21761(18) 0.76143(17) 0.02690(14) 0.0186(4) Uani 1 1 d . . . . .
C00G C 0.21396(19) 0.62942(17) -0.00235(15) 0.0190(4) Uani 1 1 d . . . . .
C00H C 0.51373(19) 0.35043(18) 0.28416(15) 0.0209(4) Uani 1 1 d . . . . .
C00I C 0.55537(18) 0.81029(16) 0.32525(14) 0.0176(3) Uani 1 1 d . . . . .
C00J C 0.51899(19) 0.22181(18) 0.25520(15) 0.0210(4) Uani 1 1 d . . . . .
H00J H 0.5631 0.1564 0.2901 0.025 Uiso 1 1 calc R U . . .
C00K C -0.0258(2) 0.80416(18) 0.56948(15) 0.0225(4) Uani 1 1 d . . . . .
C00L C 0.0832(2) 0.65705(17) 0.37874(16) 0.0218(4) Uani 1 1 d . . . . .
H00L H 0.1238 0.6087 0.3109 0.026 Uiso 1 1 calc R U . . .
C00M C -0.0591(2) 0.64419(18) 0.44867(17) 0.0246(4) Uani 1 1 d . . . . .
C00N C 0.6257(2) 0.86779(17) 0.39137(16) 0.0218(4) Uani 1 1 d . . . . .
H00N H 0.5699 0.8922 0.4666 0.026 Uiso 1 1 calc R U . . .
C00O C 0.78963(19) 0.79423(17) 0.17371(16) 0.0219(4) Uani 1 1 d . . . . .
H00O H 0.8489 0.7682 0.0996 0.026 Uiso 1 1 calc R U . . .
C00P C 0.1525(2) 0.85693(18) -0.02707(16) 0.0241(4) Uani 1 1 d . . . . .
H00P H 0.1540 0.9451 -0.0104 0.029 Uiso 1 1 calc R U . . .
C00Q C 0.0874(2) 0.8267(2) -0.10267(17) 0.0282(4) Uani 1 1 d . . . . .
H00Q H 0.0446 0.8941 -0.1367 0.034 Uiso 1 1 calc R U . . .
C00R C 0.0830(2) 0.6981(2) -0.13072(17) 0.0292(4) Uani 1 1 d . . . . .
H00R H 0.0372 0.6777 -0.1828 0.035 Uiso 1 1 calc R U . . .
C00S C -0.1126(2) 0.71775(19) 0.54562(17) 0.0250(4) Uani 1 1 d . . . . .
H00S H -0.2089 0.7094 0.5963 0.030 Uiso 1 1 calc R U . . .
C00T C 0.8532(2) 0.85054(18) 0.24068(17) 0.0251(4) Uani 1 1 d . . . . .
H00T H 0.9545 0.8633 0.2118 0.030 Uiso 1 1 calc R U . . .
C00U C 0.1461(2) 0.60247(19) -0.08144(16) 0.0249(4) Uani 1 1 d . . . . .
H00U H 0.1444 0.5152 -0.1008 0.030 Uiso 1 1 calc R U . . .
C00V C 0.7706(2) 0.88929(19) 0.35080(16) 0.0257(4) Uani 1 1 d . . . . .
H00V H 0.8144 0.9297 0.3963 0.031 Uiso 1 1 calc R U . . .
C00W C 0.5758(2) 0.3905(2) 0.37086(18) 0.0323(5) Uani 1 1 d . . . . .
H00C H 0.5959 0.4813 0.3599 0.049 Uiso 1 1 calc R U . . .
H00D H 0.6670 0.3371 0.3630 0.049 Uiso 1 1 calc R U . . .
H00E H 0.5050 0.3793 0.4461 0.049 Uiso 1 1 calc R U . . .
C00X C -0.0832(2) 0.8919(2) 0.66982(17) 0.0346(5) Uani 1 1 d . . . . .
H00F H -0.0014 0.9157 0.6916 0.052 Uiso 1 1 calc R U . . .
H00G H -0.1512 0.8475 0.7324 0.052 Uiso 1 1 calc R U . . .
H00H H -0.1346 0.9699 0.6512 0.052 Uiso 1 1 calc R U . . .
C00Y C 0.4655(2) 0.05067(18) 0.14132(18) 0.0304(4) Uani 1 1 d . . . . .
H00I H 0.3930 0.0421 0.1044 0.046 Uiso 1 1 calc R U . . .
H00K H 0.4437 -0.0038 0.2083 0.046 Uiso 1 1 calc R U . . .
H00M H 0.5636 0.0235 0.0893 0.046 Uiso 1 1 calc R U . . .
C00Z C -0.1546(2) 0.5557(2) 0.4176(2) 0.0362(5) Uani 1 1 d . . . . .
H00W H -0.2026 0.6019 0.3693 0.054 Uiso 1 1 calc R U . . .
H00X H -0.2291 0.5278 0.4861 0.054 Uiso 1 1 calc R U . . .
H00Y H -0.0938 0.4801 0.3774 0.054 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
Zn01 O002 1.9332(14) . ?
Zn01 O003 1.9604(14) . ?
Zn01 N004 2.0043(16) . ?
Zn01 N005 2.0059(17) . ?
Zn01 N006 2.6988(18) . ?
O002 C009 1.301(2) . ?
O003 C00F 1.297(2) . ?
N004 C008 1.302(2) . ?
N004 C00C 1.413(2) . ?
N005 C00A 1.300(2) . ?
N005 C00D 1.427(2) . ?
N006 C00H 1.336(2) . ?
N006 C00C 1.344(2) . ?
N007 C00D 1.340(2) . ?
N007 C00K 1.347(2) . ?
C008 C00G 1.422(3) . ?
C008 H008 0.9500 . ?
C009 C00O 1.418(2) . ?
C009 C00I 1.435(2) . ?
C00A C00I 1.433(2) . ?
C00A H00A 0.9500 . ?
C00B C00E 1.383(3) . ?
C00B C00C 1.390(2) . ?
C00B H00B 0.9500 . ?
C00D C00L 1.380(2) . ?
C00E C00J 1.391(3) . ?
C00E C00Y 1.504(3) . ?
C00F C00P 1.413(3) . ?
C00F C00G 1.439(3) . ?
C00G C00U 1.419(3) . ?
C00H C00J 1.389(3) . ?
C00H C00W 1.504(3) . ?
C00I C00N 1.420(2) . ?
C00J H00J 0.9500 . ?
C00K C00S 1.393(3) . ?
C00K C00X 1.498(3) . ?
C00L C00M 1.385(3) . ?
C00L H00L 0.9500 . ?
C00M C00S 1.380(3) . ?
C00M C00Z 1.514(3) . ?
C00N C00V 1.367(3) . ?
C00N H00N 0.9500 . ?
C00O C00T 1.376(3) . ?
C00O H00O 0.9500 . ?
C00P C00Q 1.371(3) . ?
C00P H00P 0.9500 . ?
C00Q C00R 1.403(3) . ?
C00Q H00Q 0.9500 . ?
C00R C00U 1.368(3) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T C00V 1.400(3) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00C 0.9800 . ?
C00W H00D 0.9800 . ?
C00W H00E 0.9800 . ?
C00X H00F 0.9800 . ?
C00X H00G 0.9800 . ?
C00X H00H 0.9800 . ?
C00Y H00I 0.9800 . ?
C00Y H00K 0.9800 . ?
C00Y H00M 0.9800 . ?
C00Z H00W 0.9800 . ?
C00Z H00X 0.9800 . ?
C00Z H00Y 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
O002 Zn01 O003 113.24(6) . . ?
O002 Zn01 N004 119.22(6) . . ?
O003 Zn01 N004 92.38(6) . . ?
O002 Zn01 N005 96.63(5) . . ?
O003 Zn01 N005 107.15(6) . . ?
N004 Zn01 N005 128.21(6) . . ?
O002 Zn01 N006 90.32(5) . . ?
O003 Zn01 N006 147.05(5) . . ?
N004 Zn01 N006 55.13(6) . . ?
N005 Zn01 N006 91.76(6) . . ?
C009 O002 Zn01 125.30(11) . . ?
C00F O003 Zn01 127.38(12) . . ?
C008 N004 C00C 122.61(15) . . ?
C008 N004 Zn01 125.39(12) . . ?
C00C N004 Zn01 111.95(11) . . ?
C00A N005 C00D 117.92(15) . . ?
C00A N005 Zn01 120.57(12) . . ?
C00D N005 Zn01 121.51(11) . . ?
C00H N006 C00C 117.88(15) . . ?
C00H N006 Zn01 159.01(12) . . ?
C00C N006 Zn01 82.40(10) . . ?
C00D N007 C00K 117.76(15) . . ?
N004 C008 C00G 125.57(16) . . ?
N004 C008 H008 117.2 . . ?
C00G C008 H008 117.2 . . ?
O002 C009 C00O 119.02(16) . . ?
O002 C009 C00I 124.38(16) . . ?
C00O C009 C00I 116.59(16) . . ?
N005 C00A C00I 127.79(16) . . ?
N005 C00A H00A 116.1 . . ?
C00I C00A H00A 116.1 . . ?
C00E C00B C00C 118.33(17) . . ?
C00E C00B H00B 120.8 . . ?
C00C C00B H00B 120.8 . . ?
N006 C00C C00B 123.59(16) . . ?
N006 C00C N004 110.26(15) . . ?
C00B C00C N004 126.14(16) . . ?
N007 C00D C00L 123.54(16) . . ?
N007 C00D N005 118.79(15) . . ?
C00L C00D N005 117.67(16) . . ?
C00B C00E C00J 118.31(16) . . ?
C00B C00E C00Y 120.93(17) . . ?
C00J C00E C00Y 120.75(17) . . ?
O003 C00F C00P 118.85(16) . . ?
O003 C00F C00G 124.51(16) . . ?
C00P C00F C00G 116.64(17) . . ?
C00U C00G C008 116.29(16) . . ?
C00U C00G C00F 119.24(17) . . ?
C008 C00G C00F 124.47(17) . . ?
N006 C00H C00J 122.06(17) . . ?
N006 C00H C00W 116.14(17) . . ?
C00J C00H C00W 121.79(18) . . ?
C00N C00I C00A 115.57(16) . . ?
C00N C00I C009 119.13(16) . . ?
C00A C00I C009 125.29(16) . . ?
C00H C00J C00E 119.82(17) . . ?
C00H C00J H00J 120.1 . . ?
C00E C00J H00J 120.1 . . ?
N007 C00K C00S 121.52(17) . . ?
N007 C00K C00X 116.64(17) . . ?
C00S C00K C00X 121.81(17) . . ?
C00D C00L C00M 118.98(17) . . ?
C00D C00L H00L 120.5 . . ?
C00M C00L H00L 120.5 . . ?
C00S C00M C00L 117.91(17) . . ?
C00S C00M C00Z 121.08(18) . . ?
C00L C00M C00Z 120.97(19) . . ?
C00V C00N C00I 122.44(17) . . ?
C00V C00N H00N 118.8 . . ?
C00I C00N H00N 118.8 . . ?
C00T C00O C009 122.29(17) . . ?
C00T C00O H00O 118.9 . . ?
C009 C00O H00O 118.9 . . ?
C00Q C00P C00F 122.28(18) . . ?
C00Q C00P H00P 118.9 . . ?
C00F C00P H00P 118.9 . . ?
C00P C00Q C00R 121.13(18) . . ?
C00P C00Q H00Q 119.4 . . ?
C00R C00Q H00Q 119.4 . . ?
C00U C00R C00Q 118.59(19) . . ?
C00U C00R H00R 120.7 . . ?
C00Q C00R H00R 120.7 . . ?
C00M C00S C00K 120.21(17) . . ?
C00M C00S H00S 119.9 . . ?
C00K C00S H00S 119.9 . . ?
C00O C00T C00V 120.92(17) . . ?
C00O C00T H00T 119.5 . . ?
C00V C00T H00T 119.5 . . ?
C00R C00U C00G 122.12(18) . . ?
C00R C00U H00U 118.9 . . ?
C00G C00U H00U 118.9 . . ?
C00N C00V C00T 118.58(17) . . ?
C00N C00V H00V 120.7 . . ?
C00T C00V H00V 120.7 . . ?
C00H C00W H00C 109.5 . . ?
C00H C00W H00D 109.5 . . ?
H00C C00W H00D 109.5 . . ?
C00H C00W H00E 109.5 . . ?
H00C C00W H00E 109.5 . . ?
H00D C00W H00E 109.5 . . ?
C00K C00X H00F 109.5 . . ?
C00K C00X H00G 109.5 . . ?
H00F C00X H00G 109.5 . . ?
C00K C00X H00H 109.5 . . ?
H00F C00X H00H 109.5 . . ?
H00G C00X H00H 109.5 . . ?
C00E C00Y H00I 109.5 . . ?
C00E C00Y H00K 109.5 . . ?
H00I C00Y H00K 109.5 . . ?
C00E C00Y H00M 109.5 . . ?
H00I C00Y H00M 109.5 . . ?
H00K C00Y H00M 109.5 . . ?
C00M C00Z H00W 109.5 . . ?
C00M C00Z H00X 109.5 . . ?
H00W C00Z H00X 109.5 . . ?
C00M C00Z H00Y 109.5 . . ?
H00W C00Z H00Y 109.5 . . ?
H00X C00Z H00Y 109.5 . . ?

_refine_diff_density_max         0.659
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.059


####################################################################### 
# 
# 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_km1-zn_a
_database_code_depnum_ccdc_archive 'CCDC 2210790'
loop_
_audit_author_name
_audit_author_address
'E. Moraes'
;University of Campinas
Portugal
;
#Added by publCIF



_audit_update_record             
;
2024-02-12 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;


_refine_ls_number_constraints    0
#Added by publCIF




_diffrn_radiation_monochromator  '8.3333 PIXELS MM-1'
#Added by publCIF




_cell_special_details            C2/c
# publcif _publ_body_element loop end
_audit_creation_date             2018-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        ZnL22

_chemical_formula_moiety         'C28 H24 Br2 N4 O2 Zn'
_chemical_formula_sum            'C28 H24 Br2 N4 O2 Zn'
_chemical_formula_weight         673.70
_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'
Br Br -0.2901 2.4595 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.8326(15)
_cell_length_b                   8.7426(6)
_cell_length_c                   12.0014(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.904(2)
_cell_angle_gamma                90
_cell_volume                     2558.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8208
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.532
_cell_measurement_theta_min      2.475
_shelx_estimated_absorpt_T_max   0.824
_shelx_estimated_absorpt_T_min   0.508
_exptl_absorpt_coefficient_mu    4.118
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1344
_exptl_crystal_preparation       
'2 mmol of ligand plus 1 mmol of Zinc Acetate in MeOH, heating and stearing for 1 hour.'
_exptl_crystal_recrystallization_method 
'In EtOH and THF solvent mixture in heating'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.049
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39489
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.67
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER APEX CCD DETECTOR DIFFRACTOMETER'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'FINE-FOCUS SEALED TUBE, Mo Ka (? = 0.71073 \%A)'
_diffrn_special_details          .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3026
_reflns_number_total             3913
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       SABAS
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
%$getVar(solution_reference_short)%
;
_refine_diff_density_max         1.659
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3913
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.028
_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)+(0.0269P)²+9.6547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0881
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A), C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I)
2.b Idealised Me refined as rotating group:
 C00G(H00B,H00C,H00D), C00J(H00G,H00J,H00K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     .
_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
Zn01 Zn 0.5000 0.49461(5) 0.2500 0.02203(10) Uani 1 2 d S T P . .
Br02 Br 0.67088(2) 1.01687(4) 0.57388(3) 0.03505(10) Uani 1 1 d . . . . .
O003 O 0.43442(8) 0.3696(2) 0.22247(16) 0.0246(4) Uani 1 1 d . . . . .
N004 N 0.48250(8) 0.6062(2) 0.38329(17) 0.0174(4) Uani 1 1 d . . . . .
N005 N 0.56785(9) 0.7044(2) 0.38793(18) 0.0207(4) Uani 1 1 d . . . . .
C006 C 0.52412(9) 0.7065(3) 0.4385(2) 0.0175(5) Uani 1 1 d . . . . .
C007 C 0.61128(10) 0.7933(3) 0.4295(2) 0.0209(5) Uani 1 1 d . . . . .
C008 C 0.52081(10) 0.7961(3) 0.5303(2) 0.0201(5) Uani 1 1 d . . . . .
H008 H 0.4891 0.7930 0.5639 0.024 Uiso 1 1 calc R . . . .
C009 C 0.39035(10) 0.5016(3) 0.3593(2) 0.0201(5) Uani 1 1 d . . . . .
C00A C 0.43519(10) 0.5940(3) 0.4139(2) 0.0196(5) Uani 1 1 d . . . . .
H00A H 0.4299 0.6515 0.4782 0.024 Uiso 1 1 calc R . . . .
C00B C 0.56442(11) 0.8917(3) 0.5739(2) 0.0205(5) Uani 1 1 d . . . . .
C00C C 0.60945(10) 0.8891(3) 0.5207(2) 0.0205(5) Uani 1 1 d . . . . .
C00D C 0.39144(10) 0.3993(3) 0.2670(2) 0.0211(5) Uani 1 1 d . . . . .
C00E C 0.34140(11) 0.3224(3) 0.2218(3) 0.0292(6) Uani 1 1 d . . . . .
H00E H 0.3404 0.2542 0.1598 0.035 Uiso 1 1 calc R . . . .
C00F C 0.34141(10) 0.5184(3) 0.4021(2) 0.0278(6) Uani 1 1 d . . . . .
H00F H 0.3413 0.5844 0.4650 0.033 Uiso 1 1 calc R . . . .
C00G C 0.65993(12) 0.7807(4) 0.3730(3) 0.0330(7) Uani 1 1 d . . . . .
H00B H 0.6534 0.7004 0.3151 0.049 Uiso 1 1 calc GR . . . .
H00C H 0.6925 0.7551 0.4298 0.049 Uiso 1 1 calc GR . . . .
H00D H 0.6658 0.8786 0.3372 0.049 Uiso 1 1 calc GR . . . .
C00H C 0.29487(11) 0.3438(4) 0.2650(3) 0.0363(7) Uani 1 1 d . . . . .
H00H H 0.2624 0.2903 0.2325 0.044 Uiso 1 1 calc R . . . .
C00I C 0.29421(11) 0.4426(4) 0.3558(3) 0.0352(7) Uani 1 1 d . . . . .
H00I H 0.2616 0.4571 0.3851 0.042 Uiso 1 1 calc R . . . .
C00J C 0.56255(13) 0.9888(3) 0.6764(3) 0.0336(6) Uani 1 1 d . . . . .
H00G H 0.5243 1.0045 0.6837 0.050 Uiso 1 1 calc GR . . . .
H00J H 0.5797 1.0879 0.6679 0.050 Uiso 1 1 calc GR . . . .
H00K H 0.5824 0.9372 0.7444 0.050 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O003 1.9368(18) . ?
Zn01 O003 1.9369(18) 2_655 ?
Zn01 N004 1.991(2) 2_655 ?
Zn01 N004 1.991(2) . ?
Br02 C00C 1.901(2) . ?
O003 C00D 1.307(3) . ?
N004 C006 1.420(3) . ?
N004 C00A 1.300(3) . ?
N005 C006 1.340(3) . ?
N005 C007 1.346(3) . ?
C006 C008 1.367(3) . ?
C007 C00C 1.386(4) . ?
C007 C00G 1.497(4) . ?
C008 C00B 1.390(3) . ?
C009 C00A 1.430(3) . ?
C009 C00D 1.428(4) . ?
C009 C00F 1.414(3) . ?
C00B C00C 1.389(3) . ?
C00B C00J 1.502(4) . ?
C00D C00E 1.427(3) . ?
C00E C00H 1.366(4) . ?
C00F C00I 1.369(4) . ?
C00H C00I 1.394(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 Zn01 O003 111.33(11) . 2_655 ?
O003 Zn01 N004 116.34(8) 2_655 . ?
O003 Zn01 N004 96.26(8) 2_655 2_655 ?
O003 Zn01 N004 96.26(8) . . ?
O003 Zn01 N004 116.34(8) . 2_655 ?
N004 Zn01 N004 121.32(11) . 2_655 ?
C00D O003 Zn01 122.94(16) . . ?
C006 N004 Zn01 115.27(15) . . ?
C00A N004 Zn01 122.25(17) . . ?
C00A N004 C006 122.4(2) . . ?
C006 N005 C007 119.0(2) . . ?
N005 C006 N004 111.2(2) . . ?
N005 C006 C008 123.4(2) . . ?
C008 C006 N004 125.4(2) . . ?
N005 C007 C00C 119.8(2) . . ?
N005 C007 C00G 116.7(2) . . ?
C00C C007 C00G 123.5(2) . . ?
C006 C008 C00B 119.1(2) . . ?
C00D C009 C00A 125.6(2) . . ?
C00F C009 C00A 115.0(2) . . ?
C00F C009 C00D 119.4(2) . . ?
N004 C00A C009 125.7(2) . . ?
C008 C00B C00J 120.4(2) . . ?
C00C C00B C008 117.0(2) . . ?
C00C C00B C00J 122.6(2) . . ?
C007 C00C Br02 118.43(19) . . ?
C007 C00C C00B 121.5(2) . . ?
C00B C00C Br02 120.04(19) . . ?
O003 C00D C009 125.3(2) . . ?
O003 C00D C00E 118.1(2) . . ?
C00E C00D C009 116.6(2) . . ?
C00H C00E C00D 122.0(3) . . ?
C00I C00F C009 122.1(3) . . ?
C00E C00H C00I 121.2(3) . . ?
C00F C00I C00H 118.8(3) . . ?

_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 0.250 0.250 1.000 16.1 0.0 ?
2 0.250 0.750 0.500 16.1 0.0 ?
3 0.750 0.250 0.500 16.1 0.0 ?
4 0.750 0.750 1.000 16.1 0.0 ?

_olex2_exptl_crystal_mounting_method .
_olex2_submission_original_sample_id KM2Zn
_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_km1_ts_zn_a
_database_code_depnum_ccdc_archive 'CCDC 2210791'
loop_
_audit_author_name
_audit_author_address
'E. Moraes'
;University of Campinas
Portugal
;
_audit_update_record             
;
2024-02-12 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_audit_creation_date             2018-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ZnL13
_chemical_formula_moiety         'C34 H28 N4 O3 S2 Zn'
_chemical_formula_sum            'C34 H28 N4 O3 S2 Zn'
_chemical_formula_weight         670.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5318(11)
_cell_length_b                   12.8578(13)
_cell_length_c                   13.1879(13)
_cell_angle_alpha                118.117(2)
_cell_angle_beta                 105.776(2)
_cell_angle_gamma                92.943(3)
_cell_volume                     1481.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5253
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.462
_cell_measurement_theta_min      2.261
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.883
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0562 before and 0.0498 after correction.
The Ratio of minimum to maximum transmission is 0.8979.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_preparation       'Synthesis in EtOH'
_exptl_crystal_recrystallization_method 'In DMSO'
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.1075
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21559
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.555
_diffrn_reflns_theta_min         1.837
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER APEX CCD DETECTOR DIFFRACTOMETER'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4335
_reflns_number_total             6847
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      0.831
_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)+(0.0153P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0621
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00J(H00J), C00N(H00N), C00O(H00O), C00P(H00P),
 C00R(H00R), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C016(H016)
2.b Idealised Me refined as rotating group:
 C015(H01A,H01B,H01C), C017(H01D,H01E,H01F), C018(H01G,H01H,H01I)
;
_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
Zn01 Zn 0.72901(3) 0.28176(3) 0.25394(3) 0.01813(8) Uani 1 1 d . . . . .
S002 S 0.71775(7) 0.43161(6) 0.14323(6) 0.01922(16) Uani 1 1 d . . . . .
S003 S 0.34476(7) -0.00671(6) 0.08951(6) 0.01935(16) Uani 1 1 d . . . . .
O004 O 0.83739(18) 0.46174(15) 0.24559(14) 0.0233(4) Uani 1 1 d . . . . .
O005 O 0.86626(18) 0.18807(14) 0.21149(14) 0.0221(4) Uani 1 1 d . . . . .
O006 O 0.64644(18) 0.52585(14) 0.15032(15) 0.0251(4) Uani 1 1 d . . . . .
N007 N 0.8364(2) 0.37426(17) 0.43206(17) 0.0174(5) Uani 1 1 d . . . . .
N008 N 0.5663(2) 0.15506(16) 0.21133(17) 0.0160(5) Uani 1 1 d . . . . .
N009 N 0.6280(2) 0.31577(16) 0.12624(17) 0.0152(5) Uani 1 1 d . . . . .
N00A N 0.6798(2) 0.49014(19) 0.43246(19) 0.0262(5) Uani 1 1 d . . . . .
C00B C 0.5005(3) 0.2590(2) 0.0377(2) 0.0149(6) Uani 1 1 d . . . . .
C00C C 0.4233(3) 0.1589(2) 0.0284(2) 0.0147(6) Uani 1 1 d . . . . .
C00D C 0.9485(3) 0.3527(2) 0.4806(2) 0.0203(6) Uani 1 1 d . . . . .
H00D H 0.9954 0.4068 0.5650 0.024 Uiso 1 1 calc R . . . .
C00E C 0.4514(3) -0.0011(2) 0.2179(2) 0.0162(6) Uani 1 1 d . . . . .
C00F C 0.8292(3) 0.5390(2) 0.6283(2) 0.0179(6) Uani 1 1 d . . . . .
H00F H 0.9021 0.5217 0.6746 0.021 Uiso 1 1 calc R . . . .
C00G C 0.9654(3) 0.1782(2) 0.2889(2) 0.0197(6) Uani 1 1 d . . . . .
C00H C 0.7826(3) 0.4728(2) 0.5032(2) 0.0188(6) Uani 1 1 d . . . . .
C00I C 1.0082(3) 0.2542(2) 0.4183(2) 0.0191(6) Uani 1 1 d . . . . .
C00J C 0.4440(3) 0.2957(2) -0.0464(2) 0.0193(6) Uani 1 1 d . . . . .
H00J H 0.4912 0.3655 -0.0385 0.023 Uiso 1 1 calc R . . . .
C00K C 0.5638(3) 0.0916(2) 0.2723(2) 0.0159(6) Uani 1 1 d . . . . .
C00L C 0.4580(3) 0.1144(2) 0.1134(2) 0.0152(6) Uani 1 1 d . . . . .
C00M C 0.7673(3) 0.6316(2) 0.6852(2) 0.0225(6) Uani 1 1 d . . . . .
C00N C 0.2501(3) 0.1332(2) -0.1530(2) 0.0216(6) Uani 1 1 d . . . . .
H00N H 0.1673 0.0895 -0.2183 0.026 Uiso 1 1 calc R . . . .
C00O C 0.3004(3) 0.0977(2) -0.0698(2) 0.0193(6) Uani 1 1 d . . . . .
H00O H 0.2502 0.0287 -0.0784 0.023 Uiso 1 1 calc R . . . .
C00P C 0.4363(3) -0.0760(2) 0.2649(2) 0.0207(6) Uani 1 1 d . . . . .
H00P H 0.3598 -0.1403 0.2260 0.025 Uiso 1 1 calc R . . . .
C00Q C 0.7734(3) 0.3838(2) 0.0157(2) 0.0191(6) Uani 1 1 d . . . . .
C00R C 0.9135(3) 0.2705(2) -0.0929(2) 0.0270(7) Uani 1 1 d . . . . .
H00R H 0.9730 0.2161 -0.1033 0.032 Uiso 1 1 calc R . . . .
C00S C 0.6640(3) 0.1130(2) 0.3786(2) 0.0241(6) Uani 1 1 d . . . . .
H00S H 0.7414 0.1764 0.4173 0.029 Uiso 1 1 calc R . . . .
C00T C 0.8827(3) 0.3169(2) -0.1700(2) 0.0273(7) Uani 1 1 d . . . . .
C00U C 0.6629(3) 0.6537(2) 0.6133(2) 0.0280(7) Uani 1 1 d . . . . .
H00U H 0.6193 0.7173 0.6504 0.034 Uiso 1 1 calc R . . . .
C00V C 0.8585(3) 0.3025(2) -0.0003(2) 0.0227(6) Uani 1 1 d . . . . .
H00V H 0.8788 0.2691 0.0515 0.027 Uiso 1 1 calc R . . . .
C00W C 0.5355(3) -0.0541(2) 0.3694(2) 0.0244(6) Uani 1 1 d . . . . .
H00W H 0.5274 -0.1037 0.4035 0.029 Uiso 1 1 calc R . . . .
C00X C 0.6219(3) 0.5835(2) 0.4875(3) 0.0279(7) Uani 1 1 d . . . . .
C00Y C 0.3229(3) 0.2344(2) -0.1398(2) 0.0221(6) Uani 1 1 d . . . . .
H00Y H 0.2889 0.2616 -0.1955 0.026 Uiso 1 1 calc R . . . .
C00Z C 1.1181(3) 0.2364(2) 0.4925(3) 0.0291(7) Uani 1 1 d . . . . .
H00Z H 1.1486 0.2897 0.5783 0.035 Uiso 1 1 calc R . . . .
C010 C 0.6475(3) 0.0397(2) 0.4256(2) 0.0278(7) Uani 1 1 d . . . . .
H010 H 0.7142 0.0536 0.4983 0.033 Uiso 1 1 calc R . . . .
C011 C 1.0380(3) 0.0864(2) 0.2436(3) 0.0289(7) Uani 1 1 d . . . . .
H011 H 1.0138 0.0349 0.1578 0.035 Uiso 1 1 calc R . . . .
C012 C 0.7412(3) 0.4305(2) -0.0605(2) 0.0280(7) Uani 1 1 d . . . . .
H012 H 0.6826 0.4857 -0.0495 0.034 Uiso 1 1 calc R . . . .
C013 C 0.7956(3) 0.3960(2) -0.1539(2) 0.0320(7) Uani 1 1 d . . . . .
H013 H 0.7726 0.4271 -0.2076 0.038 Uiso 1 1 calc R . . . .
C014 C 1.1412(3) 0.0697(3) 0.3190(3) 0.0381(8) Uani 1 1 d . . . . .
H014 H 1.1858 0.0059 0.2849 0.046 Uiso 1 1 calc R . . . .
C015 C 0.8121(3) 0.7033(3) 0.8224(2) 0.0406(8) Uani 1 1 d . . . . .
H01A H 0.8844 0.6720 0.8565 0.061 Uiso 1 1 calc GR . . . .
H01B H 0.7356 0.6963 0.8492 0.061 Uiso 1 1 calc GR . . . .
H01C H 0.8455 0.7882 0.8507 0.061 Uiso 1 1 calc GR . . . .
C016 C 1.1823(3) 0.1441(3) 0.4443(3) 0.0380(8) Uani 1 1 d . . . . .
H016 H 1.2540 0.1314 0.4962 0.046 Uiso 1 1 calc R . . . .
C017 C 0.9456(3) 0.2843(3) -0.2689(2) 0.0407(8) Uani 1 1 d . . . . .
H01D H 1.0299 0.3429 -0.2367 0.061 Uiso 1 1 calc GR . . . .
H01E H 0.8829 0.2854 -0.3384 0.061 Uiso 1 1 calc GR . . . .
H01F H 0.9647 0.2034 -0.2957 0.061 Uiso 1 1 calc GR . . . .
C018 C 0.5130(3) 0.6065(3) 0.4052(3) 0.0458(9) Uani 1 1 d . . . . .
H01G H 0.5514 0.6304 0.3575 0.069 Uiso 1 1 calc GR . . . .
H01H H 0.4736 0.6714 0.4544 0.069 Uiso 1 1 calc GR . . . .
H01I H 0.4427 0.5329 0.3497 0.069 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O005 1.9589(15) . ?
Zn01 N007 1.999(2) . ?
Zn01 N008 2.057(2) . ?
Zn01 N009 1.9815(19) . ?
S002 O004 1.4464(18) . ?
S002 O006 1.4374(16) . ?
S002 N009 1.608(2) . ?
S002 C00Q 1.774(2) . ?
S003 C00E 1.725(2) . ?
S003 C00L 1.757(3) . ?
O005 C00G 1.305(3) . ?
N007 C00D 1.292(3) . ?
N007 C00H 1.431(3) . ?
N008 C00K 1.393(3) . ?
N008 C00L 1.321(3) . ?
N009 C00B 1.394(3) . ?
N00A C00H 1.328(3) . ?
N00A C00X 1.354(3) . ?
C00B C00C 1.423(3) . ?
C00B C00J 1.402(3) . ?
C00C C00L 1.457(3) . ?
C00C C00O 1.412(3) . ?
C00D H00D 0.9500 . ?
C00D C00I 1.434(3) . ?
C00E C00K 1.386(3) . ?
C00E C00P 1.392(3) . ?
C00F H00F 0.9500 . ?
C00F C00H 1.372(3) . ?
C00F C00M 1.381(3) . ?
C00G C00I 1.427(3) . ?
C00G C011 1.418(3) . ?
C00I C00Z 1.404(3) . ?
C00J H00J 0.9500 . ?
C00J C00Y 1.376(4) . ?
C00K C00S 1.399(3) . ?
C00M C00U 1.381(4) . ?
C00M C015 1.505(3) . ?
C00N H00N 0.9500 . ?
C00N C00O 1.370(3) . ?
C00N C00Y 1.386(4) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00W 1.375(3) . ?
C00Q C00V 1.389(3) . ?
C00Q C012 1.375(3) . ?
C00R H00R 0.9500 . ?
C00R C00T 1.380(3) . ?
C00R C00V 1.390(3) . ?
C00S H00S 0.9500 . ?
C00S C010 1.378(3) . ?
C00T C013 1.386(3) . ?
C00T C017 1.517(3) . ?
C00U H00U 0.9500 . ?
C00U C00X 1.383(4) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C010 1.389(4) . ?
C00X C018 1.498(4) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C016 1.369(3) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C014 1.362(4) . ?
C012 H012 0.9500 . ?
C012 C013 1.392(3) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C016 1.383(4) . ?
C015 H01A 0.9800 . ?
C015 H01B 0.9800 . ?
C015 H01C 0.9800 . ?
C016 H016 0.9500 . ?
C017 H01D 0.9800 . ?
C017 H01E 0.9800 . ?
C017 H01F 0.9800 . ?
C018 H01G 0.9800 . ?
C018 H01H 0.9800 . ?
C018 H01I 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
O005 Zn01 N007 93.44(7) . . ?
O005 Zn01 N008 103.98(7) . . ?
O005 Zn01 N009 113.70(7) . . ?
N007 Zn01 N008 113.06(8) . . ?
N009 Zn01 N007 137.98(8) . . ?
N009 Zn01 N008 91.66(8) . . ?
O004 S002 N009 103.50(10) . . ?
O004 S002 C00Q 105.42(11) . . ?
O006 S002 O004 117.45(10) . . ?
O006 S002 N009 114.07(11) . . ?
O006 S002 C00Q 107.65(11) . . ?
N009 S002 C00Q 108.14(11) . . ?
C00E S003 C00L 90.14(12) . . ?
C00G O005 Zn01 125.05(14) . . ?
C00D N007 Zn01 124.15(16) . . ?
C00D N007 C00H 121.5(2) . . ?
C00H N007 Zn01 114.25(16) . . ?
C00K N008 Zn01 124.43(17) . . ?
C00L N008 Zn01 123.15(16) . . ?
C00L N008 C00K 112.0(2) . . ?
S002 N009 Zn01 107.58(11) . . ?
C00B N009 Zn01 130.02(16) . . ?
C00B N009 S002 122.36(17) . . ?
C00H N00A C00X 117.7(2) . . ?
N009 C00B C00C 120.3(2) . . ?
N009 C00B C00J 122.3(2) . . ?
C00J C00B C00C 117.3(2) . . ?
C00B C00C C00L 125.7(2) . . ?
C00O C00C C00B 118.1(2) . . ?
C00O C00C C00L 116.1(2) . . ?
N007 C00D H00D 117.1 . . ?
N007 C00D C00I 125.7(2) . . ?
C00I C00D H00D 117.1 . . ?
C00K C00E S003 109.98(18) . . ?
C00K C00E C00P 121.7(2) . . ?
C00P C00E S003 128.3(2) . . ?
C00H C00F H00F 120.9 . . ?
C00H C00F C00M 118.2(2) . . ?
C00M C00F H00F 120.9 . . ?
O005 C00G C00I 124.8(2) . . ?
O005 C00G C011 118.9(2) . . ?
C011 C00G C00I 116.3(2) . . ?
N00A C00H N007 111.3(2) . . ?
N00A C00H C00F 124.4(2) . . ?
C00F C00H N007 124.4(2) . . ?
C00G C00I C00D 124.3(2) . . ?
C00Z C00I C00D 116.0(2) . . ?
C00Z C00I C00G 119.7(2) . . ?
C00B C00J H00J 118.7 . . ?
C00Y C00J C00B 122.6(2) . . ?
C00Y C00J H00J 118.7 . . ?
N008 C00K C00S 125.5(2) . . ?
C00E C00K N008 114.7(2) . . ?
C00E C00K C00S 119.8(2) . . ?
N008 C00L S003 113.27(17) . . ?
N008 C00L C00C 128.0(2) . . ?
C00C C00L S003 118.71(19) . . ?
C00F C00M C015 119.8(2) . . ?
C00U C00M C00F 118.5(2) . . ?
C00U C00M C015 121.8(2) . . ?
C00O C00N H00N 120.8 . . ?
C00O C00N C00Y 118.4(3) . . ?
C00Y C00N H00N 120.8 . . ?
C00C C00O H00O 118.5 . . ?
C00N C00O C00C 123.0(2) . . ?
C00N C00O H00O 118.5 . . ?
C00E C00P H00P 121.0 . . ?
C00W C00P C00E 118.0(3) . . ?
C00W C00P H00P 121.0 . . ?
C00V C00Q S002 117.43(19) . . ?
C012 C00Q S002 121.73(18) . . ?
C012 C00Q C00V 120.7(2) . . ?
C00T C00R H00R 119.6 . . ?
C00T C00R C00V 120.8(2) . . ?
C00V C00R H00R 119.6 . . ?
C00K C00S H00S 120.9 . . ?
C010 C00S C00K 118.2(3) . . ?
C010 C00S H00S 120.9 . . ?
C00R C00T C013 119.0(2) . . ?
C00R C00T C017 120.7(2) . . ?
C013 C00T C017 120.3(2) . . ?
C00M C00U H00U 120.0 . . ?
C00M C00U C00X 120.1(2) . . ?
C00X C00U H00U 120.0 . . ?
C00Q C00V C00R 119.3(2) . . ?
C00Q C00V H00V 120.4 . . ?
C00R C00V H00V 120.4 . . ?
C00P C00W H00W 119.6 . . ?
C00P C00W C010 120.8(2) . . ?
C010 C00W H00W 119.6 . . ?
N00A C00X C00U 121.2(3) . . ?
N00A C00X C018 116.5(2) . . ?
C00U C00X C018 122.3(2) . . ?
C00J C00Y C00N 120.4(2) . . ?
C00J C00Y H00Y 119.8 . . ?
C00N C00Y H00Y 119.8 . . ?
C00I C00Z H00Z 119.2 . . ?
C016 C00Z C00I 121.7(3) . . ?
C016 C00Z H00Z 119.2 . . ?
C00S C010 C00W 121.5(3) . . ?
C00S C010 H010 119.2 . . ?
C00W C010 H010 119.2 . . ?
C00G C011 H011 118.9 . . ?
C014 C011 C00G 122.1(3) . . ?
C014 C011 H011 118.9 . . ?
C00Q C012 H012 120.4 . . ?
C00Q C012 C013 119.2(2) . . ?
C013 C012 H012 120.4 . . ?
C00T C013 C012 121.0(2) . . ?
C00T C013 H013 119.5 . . ?
C012 C013 H013 119.5 . . ?
C011 C014 H014 119.4 . . ?
C011 C014 C016 121.1(3) . . ?
C016 C014 H014 119.4 . . ?
C00M C015 H01A 109.5 . . ?
C00M C015 H01B 109.5 . . ?
C00M C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C00Z C016 C014 119.0(3) . . ?
C00Z C016 H016 120.5 . . ?
C014 C016 H016 120.5 . . ?
C00T C017 H01D 109.5 . . ?
C00T C017 H01E 109.5 . . ?
C00T C017 H01F 109.5 . . ?
H01D C017 H01E 109.5 . . ?
H01D C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
C00X C018 H01G 109.5 . . ?
C00X C018 H01H 109.5 . . ?
C00X C018 H01I 109.5 . . ?
H01G C018 H01H 109.5 . . ?
H01G C018 H01I 109.5 . . ?
H01H C018 H01I 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 29.9 0.1 dimethylsulfoxyde

_olex2_exptl_crystal_mounting_method .
_olex2_submission_original_sample_id ZnKM1ABT-Ts
_olex2_submission_special_instructions 'No special instructions were received'
