# Supplementary Information (SI) for RSC 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_01-L-DDPBA
_database_code_depnum_ccdc_archive 'CCDC 2144545'
loop_
_audit_author_name
_audit_author_address
'Haeri Lee'
;Department of Chemistry, Hannam University
South Korea
;
_audit_update_record             
;
2024-02-06 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22 N6'
_chemical_formula_sum            'C24 H22 N6'
_chemical_formula_weight         394.47

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'

_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                   8.21360(10)
_cell_length_b                   12.8837(2)
_cell_length_c                   9.3506(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.3250(10)
_cell_angle_gamma                90
_cell_volume                     981.42(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    194(2)
_cell_measurement_reflns_used    8790
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      28.39

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.789 #  Should be checked 
_exptl_absorpt_correction_T_max  1.000 #  Should be checked 
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      194(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16732
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.500
_diffrn_reflns_theta_max         28.403
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2450
_reflns_number_gt                2200
_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 APEX software'
_computing_cell_refinement       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_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)+(0.0623P)²+0.2252P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2450
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.1073
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_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
N1 N 0.88472(11) 0.37324(7) 0.18523(10) 0.0311(2) Uani 1 1 d . . . . .
N2 N 0.75388(10) 0.50814(6) 0.29035(8) 0.02520(19) Uani 1 1 d . . . . .
N3 N 0.56935(12) 0.62880(8) 0.36352(10) 0.0344(2) Uani 1 1 d . . . . .
C1 C 0.91059(14) 0.31921(9) 0.06701(12) 0.0346(2) Uani 1 1 d . . . . .
H1A H 0.978365 0.259322 0.079736 0.041 Uiso 1 1 calc R U . . .
C2 C 0.84503(13) 0.34525(9) -0.07115(12) 0.0337(2) Uani 1 1 d . . . . .
H2A H 0.865077 0.304159 -0.151433 0.040 Uiso 1 1 calc R U . . .
C3 C 0.74865(14) 0.43372(10) -0.08860(11) 0.0356(3) Uani 1 1 d . . . . .
H3A H 0.702699 0.455069 -0.182371 0.043 Uiso 1 1 calc R U . . .
C4 C 0.71960(13) 0.49054(8) 0.02988(11) 0.0303(2) Uani 1 1 d . . . . .
H4A H 0.653277 0.551147 0.019276 0.036 Uiso 1 1 calc R U . . .
C5 C 0.78959(11) 0.45741(7) 0.16634(10) 0.0234(2) Uani 1 1 d . . . . .
C6 C 0.69109(11) 0.61022(7) 0.28579(10) 0.0237(2) Uani 1 1 d . . . . .
C7 C 0.75804(13) 0.68708(8) 0.20656(12) 0.0334(2) Uani 1 1 d . . . . .
H7A H 0.846843 0.671725 0.154150 0.040 Uiso 1 1 calc R U . . .
C8 C 0.69322(16) 0.78618(9) 0.20533(13) 0.0398(3) Uani 1 1 d . . . . .
H8A H 0.736454 0.839928 0.151705 0.048 Uiso 1 1 calc R U . . .
C9 C 0.56464(15) 0.80577(9) 0.28329(13) 0.0386(3) Uani 1 1 d . . . . .
H9A H 0.515866 0.872646 0.282915 0.046 Uiso 1 1 calc R U . . .
C10 C 0.50943(15) 0.72599(10) 0.36120(13) 0.0404(3) Uani 1 1 d . . . . .
H10A H 0.423295 0.740251 0.417162 0.048 Uiso 1 1 calc R U . . .
C11 C 0.77529(12) 0.45399(8) 0.42930(10) 0.0263(2) Uani 1 1 d . . . . .
H11A H 0.765682 0.378380 0.411312 0.032 Uiso 1 1 calc R U . . .
H11B H 0.685068 0.474514 0.484248 0.032 Uiso 1 1 calc R U . . .
C12 C 0.93650(12) 0.47518(8) 0.52054(10) 0.0257(2) Uani 1 1 d . . . . .
H12A H 0.948051 0.450446 0.617014 0.031 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
N1 C5 1.3350(13) . ?
N1 C1 1.3460(14) . ?
N2 C5 1.3944(12) . ?
N2 C6 1.4113(12) . ?
N2 C11 1.4655(12) . ?
N3 C6 1.3307(13) . ?
N3 C10 1.3445(15) . ?
C1 C2 1.3762(16) . ?
C1 H1A 0.9500 . ?
C2 C3 1.3855(17) . ?
C2 H2A 0.9500 . ?
C3 C4 1.3739(14) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3978(13) . ?
C4 H4A 0.9500 . ?
C6 C7 1.3912(14) . ?
C7 C8 1.3828(16) . ?
C7 H7A 0.9500 . ?
C8 C9 1.3808(18) . ?
C8 H8A 0.9500 . ?
C9 C10 1.3701(19) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.5059(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C12 1.322(2) 3_766 ?
C12 H12A 0.9500 . ?

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
C5 N1 C1 117.54(9) . . ?
C5 N2 C6 121.77(8) . . ?
C5 N2 C11 119.99(8) . . ?
C6 N2 C11 118.19(8) . . ?
C6 N3 C10 117.24(10) . . ?
N1 C1 C2 124.13(10) . . ?
N1 C1 H1A 117.9 . . ?
C2 C1 H1A 117.9 . . ?
C1 C2 C3 117.41(10) . . ?
C1 C2 H2A 121.3 . . ?
C3 C2 H2A 121.3 . . ?
C4 C3 C2 119.92(10) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 118.68(10) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
N1 C5 N2 116.89(8) . . ?
N1 C5 C4 122.31(9) . . ?
N2 C5 C4 120.68(9) . . ?
N3 C6 C7 122.57(9) . . ?
N3 C6 N2 116.64(9) . . ?
C7 C6 N2 120.77(9) . . ?
C8 C7 C6 118.93(10) . . ?
C8 C7 H7A 120.5 . . ?
C6 C7 H7A 120.5 . . ?
C9 C8 C7 118.94(11) . . ?
C9 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
C10 C9 C8 118.09(11) . . ?
C10 C9 H9A 121.0 . . ?
C8 C9 H9A 121.0 . . ?
N3 C10 C9 124.19(11) . . ?
N3 C10 H10A 117.9 . . ?
C9 C10 H10A 117.9 . . ?
N2 C11 C12 114.42(8) . . ?
N2 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
N2 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C12 C12 C11 126.34(11) 3_766 . ?
C12 C12 H12A 116.8 3_766 . ?
C11 C12 H12A 116.8 . . ?

_refine_diff_density_max         0.255
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_02-Zn2Cl4L
_database_code_depnum_ccdc_archive 'CCDC 2144546'
loop_
_audit_author_name
_audit_author_address
'Haeri Lee'
;Department of Chemistry, Hannam University
South Korea
;
_audit_update_record             
;
2024-02-06 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 Cl4 N6 Zn2'
_chemical_formula_weight         667.01

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'
Cl Cl 0.1484 0.1585 '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                   7.9002(8)
_cell_length_b                   11.6313(12)
_cell_length_c                   14.4637(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.130(3)
_cell_angle_gamma                90
_cell_volume                     1329.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4482
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      27.37

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.019
_exptl_absorpt_coefficient_mu    2.233
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6543
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            18583
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.578
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2738
_reflns_number_gt                2321
_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0115P)²+9.5861P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2738
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.1295
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.000
_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 0.81711(9) 0.66087(6) 0.63422(5) 0.0208(2) Uani 1 1 d . . . . .
C2 C 0.4744(9) 0.6214(5) 0.8628(4) 0.0283(15) Uani 1 1 d . . . . .
H2 H 0.475573 0.584174 0.921286 0.034 Uiso 1 1 calc R U . . .
N2 N 0.4903(6) 0.7796(4) 0.6059(3) 0.0202(11) Uani 1 1 d . . . . .
Cl2 Cl 0.9621(2) 0.50644(17) 0.67206(13) 0.0398(5) Uani 1 1 d . . . . .
C3 C 0.3332(9) 0.6809(6) 0.8322(5) 0.0301(16) Uani 1 1 d . . . . .
H3 H 0.235615 0.685559 0.870252 0.036 Uiso 1 1 calc R U . . .
N3 N 0.6518(6) 0.6430(4) 0.5259(3) 0.0173(10) Uani 1 1 d . . . . .
C4 C 0.3334(8) 0.7329(6) 0.7479(4) 0.0252(14) Uani 1 1 d . . . . .
H4 H 0.235942 0.772601 0.726220 0.030 Uiso 1 1 calc R U . . .
C5 C 0.4790(7) 0.7269(5) 0.6939(4) 0.0149(12) Uani 1 1 d . . . . .
C6 C 0.4132(8) 0.8945(5) 0.5941(4) 0.0191(13) Uani 1 1 d . . . . .
H6A H 0.398159 0.931396 0.655216 0.023 Uiso 1 1 calc R U . . .
H6B H 0.300471 0.886878 0.564694 0.023 Uiso 1 1 calc R U . . .
C7 C 0.5265(8) 0.9682(6) 0.5342(4) 0.0242(14) Uani 1 1 d . . . . .
H7 H 0.644375 0.968174 0.547418 0.029 Uiso 1 1 calc R U . . .
C8 C 0.5136(8) 0.7115(5) 0.5263(4) 0.0208(14) Uani 1 1 d . . . . .
C9 C 0.4038(8) 0.7138(6) 0.4525(4) 0.0244(14) Uani 1 1 d . . . . .
H9 H 0.306375 0.761683 0.453845 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4367(9) 0.6452(6) 0.3758(4) 0.0291(15) Uani 1 1 d . . . . .
H10 H 0.361491 0.645380 0.324445 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5787(9) 0.5772(6) 0.3749(4) 0.0272(15) Uani 1 1 d . . . . .
H11 H 0.605649 0.531357 0.322619 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6803(9) 0.5775(5) 0.4515(4) 0.0242(14) Uani 1 1 d . . . . .
H12 H 0.776465 0.528512 0.451975 0.029 Uiso 1 1 calc R U . . .
Cl1 Cl 0.9536(2) 0.82589(15) 0.61618(11) 0.0334(4) Uani 1 1 d . . . . .
N1 N 0.6166(6) 0.6709(4) 0.7230(3) 0.0178(10) Uani 1 1 d . . . . .
C1 C 0.6121(8) 0.6181(5) 0.8057(4) 0.0214(13) Uani 1 1 d . . . . .
H1 H 0.709186 0.576511 0.825358 0.026 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 N1 2.045(5) . ?
Zn1 N3 2.047(5) . ?
Zn1 Cl2 2.1988(19) . ?
Zn1 Cl1 2.2173(18) . ?
C2 C1 1.368(9) . ?
C2 C3 1.385(10) . ?
C2 H2 0.9500 . ?
N2 C8 1.410(8) . ?
N2 C5 1.415(7) . ?
N2 C6 1.479(7) . ?
C3 C4 1.361(9) . ?
C3 H3 0.9500 . ?
N3 C12 1.338(7) . ?
N3 C8 1.352(8) . ?
C4 C5 1.394(8) . ?
C4 H4 0.9500 . ?
C5 N1 1.334(7) . ?
C6 C7 1.513(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C7 1.304(12) 3_676 ?
C7 H7 0.9500 . ?
C8 C9 1.374(9) . ?
C9 C10 1.392(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.367(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
N1 C1 1.345(7) . ?
C1 H1 0.9500 . ?

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
N1 Zn1 N3 89.58(19) . . ?
N1 Zn1 Cl2 107.11(15) . . ?
N3 Zn1 Cl2 116.00(15) . . ?
N1 Zn1 Cl1 113.71(15) . . ?
N3 Zn1 Cl1 107.90(14) . . ?
Cl2 Zn1 Cl1 118.89(8) . . ?
C1 C2 C3 117.5(6) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C8 N2 C5 120.0(5) . . ?
C8 N2 C6 117.9(5) . . ?
C5 N2 C6 118.0(5) . . ?
C4 C3 C2 120.4(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C12 N3 C8 118.4(5) . . ?
C12 N3 Zn1 124.4(4) . . ?
C8 N3 Zn1 116.8(4) . . ?
C3 C4 C5 118.8(6) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.4(5) . . ?
N1 C5 N2 116.3(5) . . ?
C4 C5 N2 122.4(5) . . ?
N2 C6 C7 109.5(5) . . ?
N2 C6 H6A 109.8 . . ?
C7 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C7 C7 C6 124.5(8) 3_676 . ?
C7 C7 H7 117.8 3_676 . ?
C6 C7 H7 117.8 . . ?
N3 C8 C9 121.1(5) . . ?
N3 C8 N2 116.2(5) . . ?
C9 C8 N2 122.7(6) . . ?
C8 C9 C10 119.3(6) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 119.5(6) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 118.0(6) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
N3 C12 C11 123.7(6) . . ?
N3 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C5 N1 C1 118.7(5) . . ?
C5 N1 Zn1 117.5(4) . . ?
C1 N1 Zn1 123.7(4) . . ?
N1 C1 C2 123.2(6) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?

_refine_diff_density_max         0.507
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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_03-Zn2Br4L
_database_code_depnum_ccdc_archive 'CCDC 2144547'
loop_
_audit_author_name
_audit_author_address
'Haeri Lee'
;Department of Chemistry, Hannam University
South Korea
;
_audit_update_record             
;
2024-02-06 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22 Br4 N6 Zn2'
_chemical_formula_sum            'C24 H22 Br4 N6 Zn2'
_chemical_formula_weight         844.85

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'
Zn Zn 0.2839 1.4301 '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'

_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                   8.1556(4)
_cell_length_b                   11.6931(7)
_cell_length_c                   14.6784(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.389(2)
_cell_angle_gamma                90
_cell_volume                     1399.76(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7875
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      27.09

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    7.448
_shelx_estimated_absorpt_T_min   0.487
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.4086
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25720
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.775
_diffrn_reflns_theta_max         27.146
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3073
_reflns_number_gt                2570
_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX3 software'
_computing_cell_refinement       'Bruker APEX3 software'
_computing_data_reduction        'Bruker APEX3 software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.4549P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3073
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.000
_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 0.19548(6) 0.65897(4) 0.63206(3) 0.02544(13) Uani 1 1 d . . . . .
N1 N 0.3908(4) 0.6727(3) 0.7193(2) 0.0230(8) Uani 1 1 d . . . . .
C1 C 0.3969(6) 0.6221(4) 0.8011(3) 0.0286(10) Uani 1 1 d . . . . .
H1 H 0.303556 0.580769 0.821237 0.034 Uiso 1 1 calc R U . . .
Br1 Br 0.05069(6) 0.83158(4) 0.61231(3) 0.03389(13) Uani 1 1 d . . . . .
C2 C 0.5321(7) 0.6273(4) 0.8571(3) 0.0357(12) Uani 1 1 d . . . . .
H2 H 0.531397 0.592947 0.915770 0.043 Uiso 1 1 calc R U . . .
N2 N 0.5122(4) 0.7799(3) 0.6021(2) 0.0219(8) Uani 1 1 d . . . . .
Br2 Br 0.04784(7) 0.49509(5) 0.67143(4) 0.04439(16) Uani 1 1 d . . . . .
C3 C 0.6695(6) 0.6839(4) 0.8258(3) 0.0349(11) Uani 1 1 d . . . . .
H3 H 0.765504 0.688366 0.862673 0.042 Uiso 1 1 calc R U . . .
N3 N 0.3528(4) 0.6427(3) 0.5250(2) 0.0235(8) Uani 1 1 d . . . . .
C4 C 0.6663(6) 0.7338(4) 0.7409(3) 0.0273(10) Uani 1 1 d . . . . .
H4 H 0.760320 0.771876 0.717972 0.033 Uiso 1 1 calc R U . . .
C5 C 0.5240(5) 0.7277(3) 0.6894(3) 0.0202(8) Uani 1 1 d . . . . .
C6 C 0.5881(6) 0.8941(4) 0.5908(3) 0.0271(10) Uani 1 1 d . . . . .
H6A H 0.695251 0.886375 0.560090 0.033 Uiso 1 1 calc R U . . .
H6B H 0.607065 0.929510 0.651224 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4757(6) 0.9689(4) 0.5345(3) 0.0260(9) Uani 1 1 d . . . . .
H7 H 0.362924 0.971060 0.550134 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4847(5) 0.7128(4) 0.5243(3) 0.0217(9) Uani 1 1 d . . . . .
C9 C 0.5881(6) 0.7177(4) 0.4491(3) 0.0303(11) Uani 1 1 d . . . . .
H9 H 0.680650 0.766990 0.448736 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5522(7) 0.6488(4) 0.3749(3) 0.0361(12) Uani 1 1 d . . . . .
H10 H 0.620503 0.650848 0.322804 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4176(6) 0.5771(4) 0.3763(3) 0.0349(11) Uani 1 1 d . . . . .
H11 H 0.391517 0.530419 0.325271 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3228(6) 0.5749(4) 0.4528(3) 0.0287(10) Uani 1 1 d . . . . .
H12 H 0.232486 0.523723 0.454945 0.034 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 N1 2.043(4) . ?
Zn1 N3 2.044(4) . ?
Zn1 Br2 2.3378(7) . ?
Zn1 Br1 2.3553(7) . ?
N1 C5 1.338(5) . ?
N1 C1 1.340(6) . ?
C1 C2 1.373(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(7) . ?
C2 H2 0.9500 . ?
N2 C8 1.402(5) . ?
N2 C5 1.422(5) . ?
N2 C6 1.482(5) . ?
C3 C4 1.377(7) . ?
C3 H3 0.9500 . ?
N3 C12 1.345(5) . ?
N3 C8 1.353(6) . ?
C4 C5 1.382(6) . ?
C4 H4 0.9500 . ?
C6 C7 1.508(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C7 1.311(9) 3_676 ?
C7 H7 0.9500 . ?
C8 C9 1.395(6) . ?
C9 C10 1.383(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?

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
N1 Zn1 N3 89.88(14) . . ?
N1 Zn1 Br2 108.08(10) . . ?
N3 Zn1 Br2 116.15(10) . . ?
N1 Zn1 Br1 113.45(10) . . ?
N3 Zn1 Br1 107.57(10) . . ?
Br2 Zn1 Br1 118.31(3) . . ?
C5 N1 C1 118.7(4) . . ?
C5 N1 Zn1 117.6(3) . . ?
C1 N1 Zn1 123.4(3) . . ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.2(4) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C8 N2 C5 120.2(3) . . ?
C8 N2 C6 118.5(3) . . ?
C5 N2 C6 117.5(3) . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C12 N3 C8 119.5(4) . . ?
C12 N3 Zn1 123.3(3) . . ?
C8 N3 Zn1 116.9(3) . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.8(4) . . ?
N1 C5 N2 116.8(4) . . ?
C4 C5 N2 121.4(4) . . ?
N2 C6 C7 109.3(4) . . ?
N2 C6 H6A 109.8 . . ?
C7 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C7 C7 C6 124.0(6) 3_676 . ?
C7 C7 H7 118.0 3_676 . ?
C6 C7 H7 118.0 . . ?
N3 C8 C9 121.0(4) . . ?
N3 C8 N2 117.1(4) . . ?
C9 C8 N2 121.9(4) . . ?
C10 C9 C8 118.3(4) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 118.5(4) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
N3 C12 C11 122.4(4) . . ?
N3 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?

_refine_diff_density_max         0.487
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.113

####################################################################### 
# 
# 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_HR_ZnClO42_L2
_database_code_depnum_ccdc_archive 'CCDC 2331257'
loop_
_audit_author_name
_audit_author_address
'Haeri Lee'
;Department of Chemistry, Hannam University
South Korea
;
_audit_update_record             
;
2024-02-06 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H38 Cl2 N6 O12 Zn'
_chemical_formula_weight         786.91

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'
Cl Cl 0.1484 0.1585 '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                   7.9366(6)
_cell_length_b                   19.2414(16)
_cell_length_c                   11.2733(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.936(2)
_cell_angle_gamma                90
_cell_volume                     1709.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9840
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      26.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.944
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.4885
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61409
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.792
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3457
_reflns_number_gt                3083
_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 APEX software'
_computing_cell_refinement       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_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)+(0.0429P)²+1.8533P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3457
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0981
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.500000 0.500000 0.500000 0.02212(12) Uani 1 2 d S . P . .
Cl02 Cl 0.23781(7) 0.68646(3) 0.11325(5) 0.03377(16) Uani 1 1 d . . . . .
O1 O 0.30069(19) 0.47201(9) 0.35465(14) 0.0299(4) Uani 1 1 d . . . . .
O2 O 0.1058(3) 0.73702(13) 0.1064(4) 0.0933(10) Uani 1 1 d . . . . .
O3 O 0.1664(3) 0.61890(11) 0.1174(3) 0.0720(8) Uani 1 1 d . . . . .
H1M H 0.332604 0.434064 0.313510 0.108 Uiso 1 1 d R U . . .
O4 O 0.3474(4) 0.7016(2) 0.2186(2) 0.1019(12) Uani 1 1 d . . . . .
O5 O 0.3314(4) 0.69451(12) 0.0148(2) 0.0700(7) Uani 1 1 d . . . . .
O6 O 0.2993(3) 0.35479(10) 0.22312(17) 0.0463(5) Uani 1 1 d . . . . .
H6M H 0.296807 0.312575 0.260404 0.069 Uiso 1 1 d R U . . .
N1 N 0.6288(2) 0.56005(9) 0.38219(15) 0.0235(4) Uani 1 1 d . . . . .
N2 N 0.6573(2) 0.41849(9) 0.45054(15) 0.0240(4) Uani 1 1 d . . . . .
N3 N 0.6332(2) 0.46274(9) 0.25479(15) 0.0233(4) Uani 1 1 d . . . . .
C1 C 0.6734(3) 0.62654(12) 0.4104(2) 0.0282(5) Uani 1 1 d . . . . .
H1 H 0.642906 0.645356 0.482729 0.034 Uiso 1 1 calc R U . . .
C2 C 0.7603(3) 0.66795(12) 0.3399(2) 0.0321(5) Uani 1 1 d . . . . .
H2 H 0.787607 0.714612 0.362060 0.039 Uiso 1 1 calc R U . . .
C3 C 0.8073(3) 0.64006(13) 0.2354(2) 0.0318(5) Uani 1 1 d . . . . .
H3 H 0.867595 0.667439 0.184468 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7655(3) 0.57209(12) 0.20627(19) 0.0275(5) Uani 1 1 d . . . . .
H4 H 0.797432 0.552091 0.135228 0.033 Uiso 1 1 calc R U . . .
C5 C 0.6763(3) 0.53304(11) 0.28177(18) 0.0220(4) Uani 1 1 d . . . . .
C6 C 0.7207(3) 0.37129(12) 0.5331(2) 0.0300(5) Uani 1 1 d . . . . .
H6 H 0.700025 0.377712 0.613689 0.036 Uiso 1 1 calc R U . . .
C7 C 0.8133(3) 0.31464(12) 0.5057(2) 0.0325(5) Uani 1 1 d . . . . .
H7 H 0.859093 0.283297 0.566343 0.039 Uiso 1 1 calc R U . . .
C8 C 0.8386(3) 0.30420(12) 0.3880(2) 0.0318(5) Uani 1 1 d . . . . .
H8 H 0.898701 0.264425 0.366191 0.038 Uiso 1 1 calc R U . . .
C9 C 0.7760(3) 0.35185(12) 0.3021(2) 0.0278(5) Uani 1 1 d . . . . .
H9 H 0.791353 0.345104 0.220597 0.033 Uiso 1 1 calc R U . . .
C10 C 0.6895(2) 0.41018(11) 0.33741(18) 0.0220(4) Uani 1 1 d . . . . .
C11 C 0.6118(3) 0.44256(12) 0.12755(18) 0.0271(5) Uani 1 1 d . . . . .
H11A H 0.569129 0.394237 0.119748 0.033 Uiso 1 1 calc R U . . .
H11B H 0.723330 0.444159 0.096627 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4901(3) 0.48997(12) 0.0545(2) 0.0277(5) Uani 1 1 d . . . . .
H12 H 0.393826 0.506325 0.088651 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1228(3) 0.47643(18) 0.3588(3) 0.0488(7) Uani 1 1 d . . . . .
H13A H 0.065963 0.488249 0.279259 0.073 Uiso 1 1 calc R U . . .
H13B H 0.099165 0.512492 0.415879 0.073 Uiso 1 1 calc R U . . .
H13C H 0.080450 0.431605 0.383942 0.073 Uiso 1 1 calc R U . . .
C14 C 0.1806(4) 0.35213(17) 0.1185(3) 0.0549(8) Uani 1 1 d . . . . .
H14A H 0.121995 0.396911 0.107185 0.082 Uiso 1 1 calc R U . . .
H14B H 0.097407 0.315342 0.126864 0.082 Uiso 1 1 calc R U . . .
H14C H 0.240239 0.342296 0.049166 0.082 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 N1 2.1145(17) . ?
Zn1 N1 2.1145(17) 3_666 ?
Zn1 N2 2.1206(18) 3_666 ?
Zn1 N2 2.1206(18) . ?
Zn1 O1 2.2025(15) 3_666 ?
Zn1 O1 2.2026(15) . ?
Cl02 O4 1.415(3) . ?
Cl02 O5 1.416(2) . ?
Cl02 O3 1.421(2) . ?
Cl02 O2 1.425(3) . ?
O1 C13 1.421(3) . ?
O1 H1M 0.9168 . ?
O6 C14 1.419(4) . ?
O6 H6M 0.9159 . ?
N1 C5 1.341(3) . ?
N1 C1 1.355(3) . ?
N2 C10 1.340(3) . ?
N2 C6 1.353(3) . ?
N3 C10 1.410(3) . ?
N3 C5 1.419(3) . ?
N3 C11 1.476(3) . ?
C1 C2 1.369(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
C6 C7 1.371(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(3) . ?
C9 H9 0.9500 . ?
C11 C12 1.501(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C12 1.314(5) 3_665 ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
N1 Zn1 N1 180.00(8) . 3_666 ?
N1 Zn1 N2 96.05(7) . 3_666 ?
N1 Zn1 N2 83.95(7) 3_666 3_666 ?
N1 Zn1 N2 83.95(7) . . ?
N1 Zn1 N2 96.05(7) 3_666 . ?
N2 Zn1 N2 180.00(7) 3_666 . ?
N1 Zn1 O1 88.60(6) . 3_666 ?
N1 Zn1 O1 91.40(6) 3_666 3_666 ?
N2 Zn1 O1 90.93(6) 3_666 3_666 ?
N2 Zn1 O1 89.07(6) . 3_666 ?
N1 Zn1 O1 91.40(6) . . ?
N1 Zn1 O1 88.60(6) 3_666 . ?
N2 Zn1 O1 89.07(6) 3_666 . ?
N2 Zn1 O1 90.93(6) . . ?
O1 Zn1 O1 180.0 3_666 . ?
O4 Cl02 O5 107.93(17) . . ?
O4 Cl02 O3 111.54(19) . . ?
O5 Cl02 O3 112.02(14) . . ?
O4 Cl02 O2 106.2(2) . . ?
O5 Cl02 O2 109.54(19) . . ?
O3 Cl02 O2 109.44(15) . . ?
C13 O1 Zn1 126.04(15) . . ?
C13 O1 H1M 113.6 . . ?
Zn1 O1 H1M 110.7 . . ?
C14 O6 H6M 107.5 . . ?
C5 N1 C1 118.15(19) . . ?
C5 N1 Zn1 121.69(14) . . ?
C1 N1 Zn1 120.07(14) . . ?
C10 N2 C6 118.48(19) . . ?
C10 N2 Zn1 121.64(14) . . ?
C6 N2 Zn1 119.80(15) . . ?
C10 N3 C5 119.53(16) . . ?
C10 N3 C11 116.32(17) . . ?
C5 N3 C11 117.09(17) . . ?
N1 C1 C2 123.3(2) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 118.3(2) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.6(2) . . ?
N1 C5 N3 117.72(18) . . ?
C4 C5 N3 120.73(18) . . ?
N2 C6 C7 122.9(2) . . ?
N2 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C6 C7 C8 118.4(2) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C7 C8 C9 119.7(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 118.7(2) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 121.57(19) . . ?
N2 C10 N3 117.46(18) . . ?
C9 C10 N3 120.98(19) . . ?
N3 C11 C12 111.38(17) . . ?
N3 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N3 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C12 C12 C11 123.3(3) 3_665 . ?
C12 C12 H12 118.3 3_665 . ?
C11 C12 H12 118.3 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O6 C14 H14A 109.5 . . ?
O6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
C5 N1 C1 C2 1.9(3) . . . . ?
Zn1 N1 C1 C2 178.45(17) . . . . ?
N1 C1 C2 C3 -1.1(4) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C1 N1 C5 C4 -1.5(3) . . . . ?
Zn1 N1 C5 C4 -178.03(15) . . . . ?
C1 N1 C5 N3 178.21(18) . . . . ?
Zn1 N1 C5 N3 1.7(2) . . . . ?
C3 C4 C5 N1 0.4(3) . . . . ?
C3 C4 C5 N3 -179.30(19) . . . . ?
C10 N3 C5 N1 -57.9(3) . . . . ?
C11 N3 C5 N1 152.60(19) . . . . ?
C10 N3 C5 C4 121.9(2) . . . . ?
C11 N3 C5 C4 -27.6(3) . . . . ?
C10 N2 C6 C7 -1.4(3) . . . . ?
Zn1 N2 C6 C7 175.37(18) . . . . ?
N2 C6 C7 C8 -2.0(4) . . . . ?
C6 C7 C8 C9 2.3(4) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C6 N2 C10 C9 4.6(3) . . . . ?
Zn1 N2 C10 C9 -172.16(15) . . . . ?
C6 N2 C10 N3 -175.32(19) . . . . ?
Zn1 N2 C10 N3 8.0(3) . . . . ?
C8 C9 C10 N2 -4.2(3) . . . . ?
C8 C9 C10 N3 175.7(2) . . . . ?
C5 N3 C10 N2 51.9(3) . . . . ?
C11 N3 C10 N2 -158.29(19) . . . . ?
C5 N3 C10 C9 -127.9(2) . . . . ?
C11 N3 C10 C9 21.8(3) . . . . ?
C10 N3 C11 C12 157.02(19) . . . . ?
C5 N3 C11 C12 -52.5(3) . . . . ?
N3 C11 C12 C12 142.6(3) . . . 3_665 ?

_refine_diff_density_max         0.572
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_04-Zn2I4L
_database_code_depnum_ccdc_archive 'CCDC 2144548'
loop_
_audit_author_name
_audit_author_address
'Haeri Lee'
;Department of Chemistry, Hannam University
South Korea
;
_audit_update_record             
;
2024-02-06 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22 I4 N6 Zn2'
_chemical_formula_sum            'C24 H22 I4 N6 Zn2'
_chemical_formula_weight         1032.81

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   14.9058(3)
_cell_length_b                   10.4325(2)
_cell_length_c                   20.5991(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.4780(10)
_cell_angle_gamma                90
_cell_volume                     3019.93(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.22

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    5.702
_shelx_estimated_absorpt_T_min   0.198
_shelx_estimated_absorpt_T_max   0.342
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.789 #  Should be checked 
_exptl_absorpt_correction_T_max  1.000 #  Should be checked 
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52213
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.449
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7464
_reflns_number_gt                6439
_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 APEX3 software'
_computing_cell_refinement       'Bruker APEX3 software'
_computing_data_reduction        'Bruker APEX3 software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_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)+(0.0235P)²+12.8118P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7464
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0705
_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
I1 I 0.66140(2) 0.65173(4) 0.45883(2) 0.05005(10) Uani 1 1 d . . . . .
C1 C 0.3862(4) 0.5883(5) 0.3764(3) 0.0450(11) Uani 1 1 d . . . . .
H1 H 0.439174 0.532134 0.392274 0.054 Uiso 1 1 calc R U . . .
N1 N 0.4023(3) 0.7128(4) 0.36634(19) 0.0340(8) Uani 1 1 d . . . . .
Zn1 Zn 0.53179(4) 0.76587(5) 0.36233(3) 0.03331(11) Uani 1 1 d . . . . .
N2 N 0.3464(3) 0.9242(4) 0.33969(18) 0.0330(8) Uani 1 1 d . . . . .
C2 C 0.2970(4) 0.5394(5) 0.3647(3) 0.0479(12) Uani 1 1 d . . . . .
H2 H 0.287834 0.451088 0.371852 0.057 Uiso 1 1 calc R U . . .
Zn2 Zn -0.03622(3) 0.66137(5) 0.09975(2) 0.02872(11) Uani 1 1 d . . . . .
I2 I 0.53473(2) 0.75544(3) 0.24021(2) 0.04294(9) Uani 1 1 d . . . . .
I3 I -0.14567(2) 0.47151(3) 0.05172(2) 0.03779(8) Uani 1 1 d . . . . .
N3 N 0.5129(2) 0.9440(3) 0.39471(17) 0.0299(7) Uani 1 1 d . . . . .
C3 C 0.2215(4) 0.6219(5) 0.3423(3) 0.0464(12) Uani 1 1 d . . . . .
H3 H 0.158522 0.590384 0.332448 0.056 Uiso 1 1 calc R U . . .
I4 I -0.06558(3) 0.79290(3) 0.19499(2) 0.04840(9) Uani 1 1 d . . . . .
N4 N 0.1023(2) 0.6073(3) 0.13128(17) 0.0275(7) Uani 1 1 d . . . . .
C4 C 0.2361(3) 0.7502(5) 0.3340(2) 0.0399(10) Uani 1 1 d . . . . .
H4 H 0.183661 0.807562 0.319353 0.048 Uiso 1 1 calc R U . . .
N5 N 0.1418(3) 0.8055(3) 0.09130(18) 0.0301(7) Uani 1 1 d . . . . .
C5 C 0.3286(3) 0.7951(4) 0.3473(2) 0.0309(9) Uani 1 1 d . . . . .
N6 N -0.0147(2) 0.7576(3) 0.02024(18) 0.0310(7) Uani 1 1 d . . . . .
C6 C 0.5888(3) 1.0120(5) 0.4336(2) 0.0375(10) Uani 1 1 d . . . . .
H6 H 0.650346 0.975807 0.443360 0.045 Uiso 1 1 calc R U . . .
C7 C 0.5813(4) 1.1306(5) 0.4595(2) 0.0424(11) Uani 1 1 d . . . . .
H7 H 0.636134 1.178364 0.484592 0.051 Uiso 1 1 calc R U . . .
C8 C 0.4901(4) 1.1786(5) 0.4478(2) 0.0421(11) Uani 1 1 d . . . . .
H8 H 0.482034 1.259650 0.466149 0.051 Uiso 1 1 calc R U . . .
C9 C 0.4128(4) 1.1102(4) 0.4104(2) 0.0384(10) Uani 1 1 d . . . . .
H9 H 0.350574 1.142322 0.403151 0.046 Uiso 1 1 calc R U . . .
C10 C 0.4253(3) 0.9923(4) 0.3826(2) 0.0321(9) Uani 1 1 d . . . . .
C11 C 0.2654(4) 1.0025(5) 0.2958(2) 0.0421(11) Uani 1 1 d . . . . .
H11A H 0.288482 1.089794 0.291165 0.051 Uiso 1 1 calc R U . . .
H11B H 0.217096 1.010096 0.318975 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2175(4) 0.9447(5) 0.2228(3) 0.0484(12) Uani 1 1 d . . . . .
H12 H 0.155809 0.907986 0.210839 0.058 Uiso 1 1 calc R U . . .
C13 C 0.2605(4) 0.9465(5) 0.1793(3) 0.0461(12) Uani 1 1 d . . . . .
H13 H 0.324349 0.976253 0.194108 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2167(4) 0.9043(4) 0.1051(2) 0.0412(11) Uani 1 1 d . . . . .
H14A H 0.189513 0.980688 0.076865 0.049 Uiso 1 1 calc R U . . .
H14B H 0.268225 0.871234 0.089301 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1280(3) 0.4936(4) 0.1625(2) 0.0334(9) Uani 1 1 d . . . . .
H15 H 0.079460 0.436455 0.164628 0.040 Uiso 1 1 calc R U . . .
C16 C 0.2206(3) 0.4564(4) 0.1913(2) 0.0382(10) Uani 1 1 d . . . . .
H16 H 0.236493 0.374983 0.212728 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2905(3) 0.5412(4) 0.1883(2) 0.0363(10) Uani 1 1 d . . . . .
H17 H 0.355740 0.519200 0.208889 0.044 Uiso 1 1 calc R U . . .
C18 C 0.2660(3) 0.6563(4) 0.1558(2) 0.0324(9) Uani 1 1 d . . . . .
H18 H 0.313756 0.714639 0.153399 0.039 Uiso 1 1 calc R U . . .
C19 C 0.1696(3) 0.6873(4) 0.1260(2) 0.0260(8) Uani 1 1 d . . . . .
C20 C -0.0844(3) 0.7605(4) -0.0415(2) 0.0372(10) Uani 1 1 d . . . . .
H20 H -0.142173 0.716627 -0.046456 0.045 Uiso 1 1 calc R U . . .
C21 C -0.0760(4) 0.8234(5) -0.0970(3) 0.0442(11) Uani 1 1 d . . . . .
H21 H -0.126971 0.824530 -0.139574 0.053 Uiso 1 1 calc R U . . .
C22 C 0.0087(3) 0.8856(5) -0.0899(2) 0.0396(10) Uani 1 1 d . . . . .
H22 H 0.016018 0.932315 -0.127393 0.048 Uiso 1 1 calc R U . . .
C23 C 0.0823(3) 0.8794(4) -0.0282(2) 0.0353(9) Uani 1 1 d . . . . .
H23 H 0.141481 0.919562 -0.023044 0.042 Uiso 1 1 calc R U . . .
C24 C 0.0686(3) 0.8131(4) 0.0269(2) 0.0279(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Zn1 2.5574(6) . ?
C1 N1 1.348(6) . ?
C1 C2 1.368(7) . ?
C1 H1 0.9500 . ?
N1 C5 1.345(5) . ?
N1 Zn1 2.037(4) . ?
Zn1 N3 2.025(3) . ?
Zn1 I2 2.5328(6) . ?
N2 C5 1.393(6) . ?
N2 C10 1.405(6) . ?
N2 C11 1.489(5) . ?
C2 C3 1.370(7) . ?
C2 H2 0.9500 . ?
Zn2 N4 2.028(3) . ?
Zn2 N6 2.036(3) . ?
Zn2 I3 2.5470(6) . ?
Zn2 I4 2.5487(6) . ?
N3 C10 1.343(5) . ?
N3 C6 1.349(6) . ?
C3 C4 1.375(7) . ?
C3 H3 0.9500 . ?
N4 C19 1.337(5) . ?
N4 C15 1.342(5) . ?
C4 C5 1.394(6) . ?
C4 H4 0.9500 . ?
N5 C24 1.411(5) . ?
N5 C19 1.416(5) . ?
N5 C14 1.477(6) . ?
N6 C24 1.335(5) . ?
N6 C20 1.348(6) . ?
C6 C7 1.367(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.356(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(6) . ?
C9 H9 0.9500 . ?
C11 C12 1.556(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.263(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.513(7) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.364(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.364(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(6) . ?
C18 H18 0.9500 . ?
C20 C21 1.360(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(6) . ?
C23 H23 0.9500 . ?

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
N1 C1 C2 123.0(5) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C5 N1 C1 119.3(4) . . ?
C5 N1 Zn1 120.5(3) . . ?
C1 N1 Zn1 119.2(3) . . ?
N3 Zn1 N1 89.91(15) . . ?
N3 Zn1 I2 114.63(10) . . ?
N1 Zn1 I2 111.05(11) . . ?
N3 Zn1 I1 108.86(10) . . ?
N1 Zn1 I1 108.81(10) . . ?
I2 Zn1 I1 119.55(2) . . ?
C5 N2 C10 124.7(4) . . ?
C5 N2 C11 116.9(4) . . ?
C10 N2 C11 116.4(4) . . ?
C1 C2 C3 117.8(5) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
N4 Zn2 N6 88.75(13) . . ?
N4 Zn2 I3 111.11(10) . . ?
N6 Zn2 I3 108.87(11) . . ?
N4 Zn2 I4 108.74(10) . . ?
N6 Zn2 I4 117.86(10) . . ?
I3 Zn2 I4 117.75(2) . . ?
C10 N3 C6 118.9(4) . . ?
C10 N3 Zn1 121.1(3) . . ?
C6 N3 Zn1 119.8(3) . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C19 N4 C15 119.3(4) . . ?
C19 N4 Zn2 120.8(3) . . ?
C15 N4 Zn2 119.8(3) . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C24 N5 C19 121.9(3) . . ?
C24 N5 C14 116.1(3) . . ?
C19 N5 C14 115.8(3) . . ?
N1 C5 N2 118.8(4) . . ?
N1 C5 C4 120.1(4) . . ?
N2 C5 C4 121.1(4) . . ?
C24 N6 C20 119.0(4) . . ?
C24 N6 Zn2 121.5(3) . . ?
C20 N6 Zn2 119.4(3) . . ?
N3 C6 C7 123.1(5) . . ?
N3 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C6 C7 C8 117.4(5) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 H7 121.3 . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.5(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N3 C10 C9 120.6(4) . . ?
N3 C10 N2 118.9(4) . . ?
C9 C10 N2 120.4(4) . . ?
N2 C11 C12 113.1(4) . . ?
N2 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 124.2(5) . . ?
C12 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
N5 C14 C13 116.1(4) . . ?
N5 C14 H14A 108.3 . . ?
C13 C14 H14A 108.3 . . ?
N5 C14 H14B 108.3 . . ?
C13 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
N4 C15 C16 123.0(4) . . ?
N4 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C17 117.8(4) . . ?
C15 C16 H16 121.1 . . ?
C17 C16 H16 121.1 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.1(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
N4 C19 C18 120.5(4) . . ?
N4 C19 N5 118.9(4) . . ?
C18 C19 N5 120.5(4) . . ?
N6 C20 C21 123.1(4) . . ?
N6 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C20 C21 C22 118.3(4) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 119.0(4) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
N6 C24 C23 120.9(4) . . ?
N6 C24 N5 118.2(3) . . ?
C23 C24 N5 120.9(4) . . ?

_refine_diff_density_max         1.724
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_24001_002
_database_code_depnum_ccdc_archive 'CCDC 2364848'
loop_
_audit_author_name
_audit_author_address
'Haeri Lee'
;Hannam University
South Korea
;
_audit_update_record             
;
2024-06-23 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H60 N12 O4 Zn2, 4(Cl O4), 2(C H4 O)'
_chemical_formula_sum            'C54 H68 Cl4 N12 O22 Zn2'
_chemical_formula_weight         1509.74

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'
Cl Cl 0.1484 0.1585 '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                   10.9854(9)
_cell_length_b                   12.5818(11)
_cell_length_c                   25.124(2)
_cell_angle_alpha                81.710(2)
_cell_angle_beta                 80.594(3)
_cell_angle_gamma                75.975(2)
_cell_volume                     3303.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9827
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      27.01

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    0.971
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6586
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'IuS 3.0 Microfocus'
_diffrn_measurement_device_type  'PHOTON II 14 CPAD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            112356
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.480
_diffrn_reflns_theta_max         27.064
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14416
_reflns_number_gt                10268
_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 APEX5 software'
_computing_cell_refinement       'Bruker APEX5 software'
_computing_data_reduction        'Bruker APEX5 software'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_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)+(0.0404P)²+4.7450P] 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         14416
_refine_ls_number_parameters     1030
_refine_ls_number_restraints     723
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1334
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.096
_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 0.36171(4) 0.76223(3) 0.87461(2) 0.02990(10) Uani 1 1 d . . . . .
Zn2 Zn 0.11583(4) 0.24305(3) 0.61996(2) 0.03528(11) Uani 1 1 d . . . . .
N11 N 0.1614(3) 0.8250(2) 0.87420(13) 0.0361(7) Uani 1 1 d . . . . .
C12 C 0.0957(4) 0.9071(3) 0.90344(18) 0.0462(9) Uani 1 1 d . . . . .
H12 H 0.137466 0.930841 0.928270 0.055 Uiso 1 1 calc R U . . .
C13 C -0.0278(4) 0.9581(3) 0.8993(2) 0.0527(11) Uani 1 1 d . . . . .
H13 H -0.071116 1.015599 0.920818 0.063 Uiso 1 1 calc R U . . .
C14 C -0.0868(4) 0.9238(3) 0.8633(2) 0.0555(12) Uani 1 1 d . . . . .
H14 H -0.172587 0.957797 0.859366 0.067 Uiso 1 1 calc R U . . .
C15 C -0.0230(4) 0.8407(3) 0.83282(19) 0.0501(10) Uani 1 1 d . . . . .
H15 H -0.063246 0.816873 0.807480 0.060 Uiso 1 1 calc R U . . .
C16 C 0.1018(3) 0.7919(3) 0.83964(15) 0.0354(8) Uani 1 1 d . . . . .
N17 N 0.1718(3) 0.7040(2) 0.80958(12) 0.0377(7) Uani 1 1 d . . . . .
N18 N 0.3660(3) 0.7577(2) 0.79017(12) 0.0372(7) Uani 1 1 d . . . . .
C19 C 0.4635(4) 0.7831(3) 0.75484(16) 0.0459(9) Uani 1 1 d . . . . .
H19 H 0.526318 0.808744 0.768003 0.055 Uiso 1 1 calc R U . . .
C20 C 0.4753(4) 0.7733(4) 0.70012(17) 0.0547(12) Uani 1 1 d . . . . .
H20 H 0.544904 0.791498 0.675820 0.066 Uiso 1 1 calc R U . . .
C21 C 0.3837(5) 0.7365(4) 0.68192(18) 0.0610(12) Uani 1 1 d . . . . .
H21 H 0.390541 0.727556 0.644564 0.073 Uiso 1 1 calc R U . . .
C22 C 0.2814(4) 0.7123(4) 0.71735(16) 0.0515(10) Uani 1 1 d . . . . .
H22 H 0.217193 0.687890 0.704618 0.062 Uiso 1 1 calc R U . . .
C23 C 0.2743(3) 0.7243(3) 0.77157(14) 0.0371(8) Uani 1 1 d . . . . .
C24 C 0.0977(4) 0.6286(3) 0.79672(17) 0.0452(9) Uani 1 1 d . . . . .
H24A H 0.064290 0.657044 0.761885 0.054 Uiso 1 1 calc R U . . .
H24B H 0.024977 0.625494 0.825466 0.054 Uiso 1 1 calc R U . . .
C25 C 0.1802(4) 0.5147(3) 0.79274(17) 0.0474(10) Uani 1 1 d . . . . .
H25 H 0.219589 0.478669 0.823492 0.057 Uiso 1 1 calc R U . . .
C26 C 0.2014(4) 0.4615(3) 0.74923(17) 0.0472(10) Uani 1 1 d . . . . .
H26 H 0.157996 0.495452 0.719261 0.057 Uiso 1 1 calc R U . . .
C27 C 0.2898(4) 0.3509(3) 0.74430(18) 0.0496(10) Uani 1 1 d . . . . .
H27A H 0.372846 0.361276 0.724960 0.060 Uiso 1 1 calc R U . . .
H27B H 0.302906 0.313543 0.781046 0.060 Uiso 1 1 calc R U . . .
N28 N 0.2998(3) 0.1753(2) 0.63995(12) 0.0386(7) Uani 1 1 d . . . . .
C29 C 0.3836(4) 0.0990(3) 0.61150(18) 0.0500(10) Uani 1 1 d . . . . .
H29 H 0.358021 0.075319 0.581691 0.060 Uiso 1 1 calc R U . . .
C30 C 0.5039(4) 0.0544(4) 0.6239(2) 0.0630(13) Uani 1 1 d . . . . .
H30 H 0.560612 0.000666 0.603357 0.076 Uiso 1 1 calc R U . . .
C31 C 0.5397(4) 0.0904(4) 0.6671(2) 0.0659(14) Uani 1 1 d . . . . .
H31 H 0.623250 0.062743 0.675994 0.079 Uiso 1 1 calc R U . . .
C32 C 0.4559(4) 0.1655(4) 0.69740(19) 0.0535(11) Uani 1 1 d . . . . .
H32 H 0.479982 0.189458 0.727490 0.064 Uiso 1 1 calc R U . . .
C33 C 0.3343(3) 0.2061(3) 0.68309(16) 0.0401(8) Uani 1 1 d . . . . .
N34 N 0.2410(3) 0.2808(2) 0.71498(13) 0.0390(7) Uani 1 1 d . . . . .
N35 N 0.0623(3) 0.2199(2) 0.70410(12) 0.0390(7) Uani 1 1 d . . . . .
C36 C -0.0431(4) 0.1826(3) 0.72452(17) 0.0473(10) Uani 1 1 d . . . . .
H36 H -0.085758 0.157382 0.700546 0.057 Uiso 1 1 calc R U . . .
C37 C -0.0907(4) 0.1799(4) 0.77815(19) 0.0574(12) Uani 1 1 d . . . . .
H37 H -0.164317 0.152181 0.791555 0.069 Uiso 1 1 calc R U . . .
C38 C -0.0295(4) 0.2183(3) 0.81240(17) 0.0529(11) Uani 1 1 d . . . . .
H38 H -0.062571 0.219693 0.849746 0.064 Uiso 1 1 calc R U . . .
C39 C 0.0792(4) 0.2546(3) 0.79276(16) 0.0468(10) Uani 1 1 d . . . . .
H39 H 0.122094 0.281238 0.816126 0.056 Uiso 1 1 calc R U . . .
C40 C 0.1255(3) 0.2516(3) 0.73742(15) 0.0377(8) Uani 1 1 d . . . . .
N41 N 0.5631(3) 0.6954(2) 0.87634(12) 0.0342(6) Uani 1 1 d . . . . .
C42 C 0.6340(4) 0.7492(3) 0.89638(16) 0.0418(9) Uani 1 1 d . . . . .
H42 H 0.599767 0.823915 0.902675 0.050 Uiso 1 1 calc R U . . .
C43 C 0.7545(4) 0.7005(3) 0.90818(16) 0.0442(9) Uani 1 1 d . . . . .
H43 H 0.802268 0.740835 0.922406 0.053 Uiso 1 1 calc R U . . .
C44 C 0.8041(4) 0.5929(3) 0.89898(16) 0.0467(10) Uani 1 1 d . . . . .
H44 H 0.886548 0.557235 0.907203 0.056 Uiso 1 1 calc R U . . .
C45 C 0.7339(3) 0.5371(3) 0.87786(15) 0.0413(9) Uani 1 1 d . . . . .
H45 H 0.768014 0.462969 0.870428 0.050 Uiso 1 1 calc R U . . .
C46 C 0.6123(3) 0.5897(3) 0.86738(14) 0.0319(7) Uani 1 1 d . . . . .
N47 N 0.5340(3) 0.5345(2) 0.84783(12) 0.0333(6) Uani 1 1 d . . . . .
N48 N 0.3445(3) 0.6004(2) 0.90282(11) 0.0315(6) Uani 1 1 d . . . . .
C49 C 0.2419(4) 0.5836(3) 0.93734(15) 0.0404(8) Uani 1 1 d . . . . .
H49 H 0.184911 0.645378 0.951994 0.048 Uiso 1 1 calc R U . . .
C50 C 0.2158(4) 0.4812(3) 0.95237(17) 0.0460(9) Uani 1 1 d . . . . .
H50 H 0.141318 0.472073 0.976044 0.055 Uiso 1 1 calc R U . . .
C51 C 0.3014(4) 0.3919(3) 0.93190(17) 0.0454(9) Uani 1 1 d . . . . .
H51 H 0.286419 0.319871 0.941541 0.054 Uiso 1 1 calc R U . . .
C52 C 0.4075(4) 0.4069(3) 0.89787(16) 0.0398(8) Uani 1 1 d . . . . .
H52 H 0.467234 0.345645 0.884059 0.048 Uiso 1 1 calc R U . . .
C53 C 0.4273(3) 0.5129(3) 0.88362(13) 0.0304(7) Uani 1 1 d . . . . .
C54 C 0.5962(4) 0.4524(3) 0.80949(15) 0.0420(9) Uani 1 1 d . . . . .
H54A H 0.532188 0.419088 0.798783 0.050 Uiso 1 1 calc R U . . .
H54B H 0.658325 0.392854 0.827226 0.050 Uiso 1 1 calc R U . . .
C55 C 0.6625(4) 0.5079(3) 0.76001(15) 0.0413(9) Uani 1 1 d . . . . .
H55 H 0.613554 0.571749 0.742097 0.050 Uiso 1 1 calc R U . . .
C56 C 0.7813(4) 0.4764(3) 0.73926(15) 0.0429(9) Uani 1 1 d . . . . .
H56 H 0.829760 0.409998 0.755371 0.051 Uiso 1 1 calc R U . . .
C57 C 0.8461(4) 0.5380(3) 0.69188(15) 0.0433(9) Uani 1 1 d . . . . .
H57A H 0.781538 0.594481 0.673879 0.052 Uiso 1 1 calc R U . . .
H57B H 0.901952 0.576479 0.705155 0.052 Uiso 1 1 calc R U . . .
N58 N 0.9255(3) 0.3136(3) 0.60495(14) 0.0433(7) Uani 1 1 d . . . . .
C59 C 0.8665(4) 0.2599(4) 0.5786(2) 0.0577(12) Uani 1 1 d . . . . .
H59 H 0.914280 0.194792 0.563723 0.069 Uiso 1 1 calc R U . . .
C60 C 0.7411(4) 0.2936(4) 0.5720(2) 0.0650(13) Uani 1 1 d . . . . .
H60 H 0.702622 0.253185 0.553101 0.078 Uiso 1 1 calc R U . . .
C61 C 0.6725(4) 0.3884(4) 0.5938(2) 0.0621(12) Uani 1 1 d . . . . .
H61 H 0.585117 0.413964 0.590324 0.074 Uiso 1 1 calc R U . . .
C62 C 0.7308(4) 0.4454(4) 0.62030(18) 0.0506(10) Uani 1 1 d . . . . .
H62 H 0.684337 0.510978 0.635165 0.061 Uiso 1 1 calc R U . . .
C63 C 0.8588(3) 0.4068(3) 0.62539(14) 0.0360(8) Uani 1 1 d . . . . .
N64 N 0.9224(3) 0.4643(2) 0.65172(12) 0.0363(7) Uani 1 1 d . . . . .
N65 N 1.1326(3) 0.4093(2) 0.60959(12) 0.0355(7) Uani 1 1 d . . . . .
C66 C 1.2427(4) 0.4348(3) 0.58600(17) 0.0468(9) Uani 1 1 d . . . . .
H66 H 1.310586 0.376827 0.574159 0.056 Uiso 1 1 calc R U . . .
C67 C 1.2619(4) 0.5400(4) 0.57819(19) 0.0558(11) Uani 1 1 d . . . . .
H67 H 1.341404 0.554619 0.561983 0.067 Uiso 1 1 calc R U . . .
C68 C 1.1624(4) 0.6237(4) 0.59457(18) 0.0512(10) Uani 1 1 d . . . . .
H68 H 1.172560 0.697451 0.589660 0.061 Uiso 1 1 calc R U . . .
C69 C 1.0491(4) 0.6008(3) 0.61783(15) 0.0427(9) Uani 1 1 d . . . . .
H69 H 0.979582 0.658371 0.628679 0.051 Uiso 1 1 calc R U . . .
C70 C 1.0370(3) 0.4920(3) 0.62544(14) 0.0344(8) Uani 1 1 d . . . . .
O91 O 0.3549(3) 0.8022(2) 0.95432(11) 0.0492(7) Uani 1 1 d . . . . .
H91 H 0.339(5) 0.865(5) 0.963(2) 0.074 Uiso 1 1 d . U . . .
C92 C 0.3961(5) 0.7317(4) 1.00089(17) 0.0574(11) Uani 1 1 d . . . . .
H92A H 0.437779 0.770355 1.021119 0.086 Uiso 1 1 calc R U . . .
H92B H 0.455924 0.665059 0.989262 0.086 Uiso 1 1 calc R U . . .
H92C H 0.322870 0.711152 1.024234 0.086 Uiso 1 1 calc R U . . .
O93 O 0.3796(3) 0.9332(2) 0.85291(14) 0.0517(8) Uani 1 1 d . . . . .
H93 H 0.430(5) 0.958(5) 0.861(2) 0.078 Uiso 1 1 d . U . . .
C94 C 0.3090(5) 1.0145(3) 0.8171(2) 0.0638(13) Uani 1 1 d . . . . .
H94A H 0.269751 1.080299 0.835605 0.096 Uiso 1 1 calc R U . . .
H94B H 0.242913 0.985024 0.806333 0.096 Uiso 1 1 calc R U . . .
H94C H 0.365748 1.033950 0.784748 0.096 Uiso 1 1 calc R U . . .
O95 O 0.1026(3) 0.0792(2) 0.60961(15) 0.0628(8) Uani 1 1 d . . . . .
H95 H 0.101261 0.053913 0.578639 0.094 Uiso 1 1 d R U . . .
C96 C 0.1370(6) -0.0183(4) 0.6471(3) 0.090(2) Uani 1 1 d . . . . .
H96A H 0.067714 -0.057180 0.654892 0.135 Uiso 1 1 calc R U . . .
H96B H 0.152769 0.003128 0.680882 0.135 Uiso 1 1 calc R U . . .
H96C H 0.213731 -0.066966 0.630904 0.135 Uiso 1 1 calc R U . . .
O97 O 0.1783(3) 0.2454(2) 0.53068(11) 0.0530(7) Uani 1 1 d . . . . .
H97 H 0.140867 0.195517 0.525471 0.079 Uiso 1 1 d R U . . .
C98 C 0.1331(5) 0.3289(5) 0.48936(19) 0.0765(16) Uani 1 1 d . . . . .
H98A H 0.151293 0.298173 0.454473 0.115 Uiso 1 1 calc R U . . .
H98B H 0.175435 0.389917 0.486986 0.115 Uiso 1 1 calc R U . . .
H98C H 0.041527 0.355920 0.498195 0.115 Uiso 1 1 calc R U . . .
Cl71 Cl 0.50281(10) 0.24592(10) 0.47168(4) 0.0556(3) Uani 1 1 d D U . . .
O72 O 0.4586(4) 0.3357(4) 0.43484(18) 0.1071(16) Uani 1 1 d D U . . .
O73 O 0.6319(3) 0.2000(3) 0.45420(14) 0.0797(11) Uani 1 1 d D U . . .
O74 O 0.4926(4) 0.2800(4) 0.52367(15) 0.0948(13) Uani 1 1 d D U . . .
O75 O 0.4254(4) 0.1686(4) 0.47602(18) 0.0914(12) Uani 1 1 d D U . . .
Cl76 Cl 0.01926(9) 1.26034(8) 0.95327(4) 0.0485(2) Uani 1 1 d . U . . .
O77 O 0.0479(3) 1.2859(3) 1.00228(13) 0.0616(8) Uani 1 1 d . U . . .
Cl86 Cl 0.57189(9) 1.12737(8) 0.84908(4) 0.0472(2) Uani 1 1 d . U . . .
O87 O 0.6560(3) 1.1612(3) 0.87659(13) 0.0645(8) Uani 1 1 d . U . . .
O78 O 0.134(2) 1.2030(19) 0.9224(9) 0.061(4) Uani 0.50(3) 1 d . U P A 1
O79 O -0.0411(19) 1.3519(13) 0.9273(8) 0.093(4) Uani 0.50(3) 1 d . U P A 1
O80 O -0.0642(17) 1.1834(15) 0.9693(6) 0.079(3) Uani 0.50(3) 1 d . U P A 1
Cl81 Cl 0.83069(14) 0.84777(14) 0.69817(10) 0.0578(6) Uani 0.798(5) 1 d D U P B
1
O82 O 0.9630(6) 0.7957(6) 0.6944(4) 0.0632(18) Uani 0.798(5) 1 d D U P B 1
O83 O 0.7875(6) 0.8228(7) 0.6499(4) 0.083(2) Uani 0.798(5) 1 d D U P B 1
O84 O 0.8321(7) 0.9677(4) 0.6845(4) 0.124(3) Uani 0.798(5) 1 d D U P B 1
O85 O 0.7632(5) 0.8103(6) 0.7467(2) 0.118(2) Uani 0.798(5) 1 d D U P B 1
O88 O 0.6084(14) 1.0205(12) 0.8335(6) 0.055(3) Uani 0.442(9) 1 d . U P C 1
O89 O 0.4537(9) 1.1441(9) 0.8884(5) 0.077(3) Uani 0.442(9) 1 d . U P C 1
O90 O 0.5580(11) 1.2033(6) 0.8033(4) 0.055(2) Uani 0.442(9) 1 d . U P C 1
O78B O 0.115(2) 1.1799(18) 0.9298(11) 0.068(5) Uani 0.50(3) 1 d . U P A 2
O79B O -0.0959(13) 1.2309(18) 0.9577(7) 0.079(3) Uani 0.50(3) 1 d . U P A 2
O80B O 0.0122(16) 1.3604(9) 0.9115(5) 0.062(3) Uani 0.50(3) 1 d . U P A 2
Cl91 Cl 0.8593(11) 0.8720(8) 0.6667(6) 0.097(3) Uani 0.202(5) 1 d D U P B 2
O82B O 0.939(3) 0.780(2) 0.6959(16) 0.067(6) Uani 0.202(5) 1 d D U P B 2
O83B O 0.750(2) 0.840(3) 0.6576(15) 0.079(6) Uani 0.202(5) 1 d D U P B 2
O84B O 0.813(3) 0.945(2) 0.7129(8) 0.079(5) Uani 0.202(5) 1 d D U P B 2
O85B O 0.942(2) 0.893(2) 0.6213(9) 0.152(8) Uani 0.202(5) 1 d D U P B 2
O88B O 0.5241(18) 1.0473(15) 0.8900(7) 0.062(4) Uani 0.202(6) 1 d . U P C 2
O89B O 0.482(2) 1.2042(15) 0.8264(9) 0.051(4) Uani 0.202(6) 1 d . U P C 2
O90B O 0.6407(17) 1.0717(18) 0.8018(8) 0.062(4) Uani 0.202(6) 1 d . U P C 2
O88C O 0.5928(16) 1.0127(13) 0.8567(6) 0.048(3) Uani 0.357(9) 1 d . U P C 3
O89C O 0.4385(11) 1.1792(9) 0.8532(7) 0.058(3) Uani 0.357(9) 1 d . U P C 3
O90C O 0.6274(16) 1.1596(15) 0.7913(6) 0.089(3) Uani 0.357(9) 1 d . U P C 3
O101 O 0.2744(10) 1.0090(4) 0.9786(4) 0.075(3) Uani 0.689(16) 1 d . U P D 1
H101 H 0.213140 1.059880 0.970050 0.112 Uiso 0.689(16) 1 d R U P D 1
C102 C 0.3374(11) 1.0596(9) 1.0072(4) 0.061(2) Uani 0.689(16) 1 d . U P D 1
H10A H 0.277014 1.119758 1.024625 0.091 Uiso 0.689(16) 1 calc R U P D 1
H10B H 0.402597 1.089348 0.982329 0.091 Uiso 0.689(16) 1 calc R U P D 1
H10C H 0.377255 1.005696 1.035084 0.091 Uiso 0.689(16) 1 calc R U P D 1
O103 O 0.1748(7) -0.0172(5) 0.5149(2) 0.109(2) Uani 0.829(9) 1 d . U P E 1
H103 H 0.095945 -0.041764 0.510122 0.164 Uiso 0.829(9) 1 d R U P E 1
C104 C 0.1697(8) 0.0311(7) 0.4610(3) 0.091(2) Uani 0.829(9) 1 d . U P E 1
H10D H 0.238873 0.069536 0.449586 0.136 Uiso 0.829(9) 1 calc R U P E 1
H10E H 0.088422 0.083751 0.458488 0.136 Uiso 0.829(9) 1 calc R U P E 1
H10F H 0.178377 -0.026498 0.437286 0.136 Uiso 0.829(9) 1 calc R U P E 1
O111 O 0.351(2) 1.0088(11) 0.9612(5) 0.067(4) Uani 0.311(16) 1 d D U P D 2
H111 H 0.397275 1.053401 0.942678 0.101 Uiso 0.311(16) 1 d R U P D 2
C112 C 0.303(3) 1.036(3) 1.0167(8) 0.090(6) Uani 0.311(16) 1 d D U P D 2
H11D H 0.358053 1.076919 1.028264 0.135 Uiso 0.311(16) 1 calc R U P D 2
H11E H 0.302954 0.967952 1.041188 0.135 Uiso 0.311(16) 1 calc R U P D 2
H11F H 0.216945 1.081411 1.017823 0.135 Uiso 0.311(16) 1 calc R U P D 2
O113 O 0.084(3) 0.053(3) 0.5025(13) 0.114(6) Uani 0.171(9) 1 d D U P E 2
H113 H 0.043492 0.028245 0.485131 0.171 Uiso 0.171(9) 1 d R U P E 2
C114 C 0.225(3) 0.016(5) 0.494(3) 0.113(7) Uani 0.171(9) 1 d D U P E 2
H11A H 0.256989 0.001152 0.529042 0.169 Uiso 0.171(9) 1 calc R U P E 2
H11B H 0.261398 0.074324 0.471404 0.169 Uiso 0.171(9) 1 calc R U P E 2
H11C H 0.249095 -0.050859 0.475550 0.169 Uiso 0.171(9) 1 calc R U P E 2


_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 N48 2.101(3) . ?
Zn1 O91 2.120(3) . ?
Zn1 N18 2.123(3) . ?
Zn1 N11 2.151(3) . ?
Zn1 N41 2.173(3) . ?
Zn1 O93 2.189(3) . ?
Zn2 N35 2.097(3) . ?
Zn2 N28 2.106(3) . ?
Zn2 N65 2.119(3) 1_455 ?
Zn2 N58 2.137(3) 1_455 ?
Zn2 O95 2.157(3) . ?
Zn2 O97 2.234(3) . ?
N11 C16 1.333(5) . ?
N11 C12 1.346(5) . ?
C12 C13 1.367(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.368(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(5) . ?
C15 H15 0.9500 . ?
C16 N17 1.423(5) . ?
N17 C23 1.401(5) . ?
N17 C24 1.489(5) . ?
N18 C19 1.345(5) . ?
N18 C23 1.351(5) . ?
C19 C20 1.380(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.368(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(6) . ?
C22 H22 0.9500 . ?
C24 C25 1.506(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.323(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.500(6) . ?
C26 H26 0.9500 . ?
C27 N34 1.468(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N28 C33 1.340(5) . ?
N28 C29 1.355(5) . ?
C29 C30 1.371(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.369(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(5) . ?
C32 H32 0.9500 . ?
C33 N34 1.434(5) . ?
N34 C40 1.413(5) . ?
N35 C40 1.328(5) . ?
N35 C36 1.350(5) . ?
C36 C37 1.362(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.403(5) . ?
C39 H39 0.9500 . ?
N41 C42 1.342(5) . ?
N41 C46 1.345(4) . ?
C42 C43 1.377(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.370(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.369(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(5) . ?
C45 H45 0.9500 . ?
C46 N47 1.411(5) . ?
N47 C53 1.412(4) . ?
N47 C54 1.481(4) . ?
N48 C53 1.340(4) . ?
N48 C49 1.345(5) . ?
C49 C50 1.375(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.364(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.390(5) . ?
C52 H52 0.9500 . ?
C54 C55 1.504(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.312(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.499(5) . ?
C56 H56 0.9500 . ?
C57 N64 1.482(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
N58 C59 1.340(5) . ?
N58 C63 1.346(5) . ?
C59 C60 1.370(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.381(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.367(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.392(5) . ?
C62 H62 0.9500 . ?
C63 N64 1.408(5) . ?
N64 C70 1.420(5) . ?
N65 C70 1.341(4) . ?
N65 C66 1.348(5) . ?
C66 C67 1.372(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.376(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.363(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.391(5) . ?
C69 H69 0.9500 . ?
O91 C92 1.429(5) . ?
O91 H91 0.81(5) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
O93 C94 1.427(5) . ?
O93 H93 0.77(6) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
O95 C96 1.446(6) . ?
O95 H95 0.8854 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
O97 C98 1.424(5) . ?
O97 H97 0.8648 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
Cl71 O72 1.396(4) . ?
Cl71 O74 1.411(4) . ?
Cl71 O73 1.418(3) . ?
Cl71 O75 1.422(4) . ?
Cl76 O79 1.322(13) . ?
Cl76 O79B 1.385(13) . ?
Cl76 O78B 1.39(2) . ?
Cl76 O77 1.417(3) . ?
Cl76 O78 1.46(2) . ?
Cl76 O80 1.462(14) . ?
Cl76 O80B 1.514(11) . ?
Cl86 O89B 1.341(17) . ?
Cl86 O90 1.389(7) . ?
Cl86 O88C 1.394(16) . ?
Cl86 O88 1.401(14) . ?
Cl86 O87 1.413(3) . ?
Cl86 O89C 1.446(10) . ?
Cl86 O88B 1.459(15) . ?
Cl86 O90B 1.471(17) . ?
Cl86 O89 1.488(8) . ?
Cl86 O90C 1.517(14) . ?
Cl81 O85 1.402(6) . ?
Cl81 O82 1.436(6) . ?
Cl81 O83 1.472(7) . ?
Cl81 O84 1.501(6) . ?
Cl91 O85B 1.375(15) . ?
Cl91 O83B 1.420(15) . ?
Cl91 O82B 1.454(15) . ?
Cl91 O84B 1.527(14) . ?
O101 C102 1.382(11) . ?
O101 H101 0.8419 . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
O103 C104 1.407(10) . ?
O103 H103 1.0173 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
O111 C112 1.467(10) . ?
O111 H111 0.8794 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
O113 C114 1.493(10) . ?
O113 H113 0.8133 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 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
N48 Zn1 O91 92.38(12) . . ?
N48 Zn1 N18 99.41(11) . . ?
O91 Zn1 N18 168.08(12) . . ?
N48 Zn1 N11 94.05(11) . . ?
O91 Zn1 N11 92.94(11) . . ?
N18 Zn1 N11 84.55(11) . . ?
N48 Zn1 N41 84.62(11) . . ?
O91 Zn1 N41 86.69(11) . . ?
N18 Zn1 N41 96.09(11) . . ?
N11 Zn1 N41 178.60(11) . . ?
N48 Zn1 O93 174.79(12) . . ?
O91 Zn1 O93 82.41(12) . . ?
N18 Zn1 O93 85.80(12) . . ?
N11 Zn1 O93 86.45(11) . . ?
N41 Zn1 O93 94.84(11) . . ?
N35 Zn2 N28 83.89(12) . . ?
N35 Zn2 N65 100.94(12) . 1_455 ?
N28 Zn2 N65 95.69(12) . 1_455 ?
N35 Zn2 N58 92.62(12) . 1_455 ?
N28 Zn2 N58 176.36(12) . 1_455 ?
N65 Zn2 N58 83.92(12) 1_455 1_455 ?
N35 Zn2 O95 92.55(13) . . ?
N28 Zn2 O95 88.25(12) . . ?
N65 Zn2 O95 166.26(13) 1_455 . ?
N58 Zn2 O95 92.97(12) 1_455 . ?
N35 Zn2 O97 173.03(12) . . ?
N28 Zn2 O97 93.63(11) . . ?
N65 Zn2 O97 85.77(11) 1_455 . ?
N58 Zn2 O97 89.95(12) 1_455 . ?
O95 Zn2 O97 80.84(12) . . ?
C16 N11 C12 117.7(3) . . ?
C16 N11 Zn1 120.0(2) . . ?
C12 N11 Zn1 121.8(3) . . ?
N11 C12 C13 123.6(4) . . ?
N11 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
C12 C13 C14 117.8(4) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C13 C14 C15 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 118.7(4) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
N11 C16 C15 122.0(4) . . ?
N11 C16 N17 117.1(3) . . ?
C15 C16 N17 120.9(3) . . ?
C23 N17 C16 117.4(3) . . ?
C23 N17 C24 117.8(3) . . ?
C16 N17 C24 115.8(3) . . ?
C19 N18 C23 119.3(3) . . ?
C19 N18 Zn1 120.2(3) . . ?
C23 N18 Zn1 120.5(2) . . ?
N18 C19 C20 122.2(4) . . ?
N18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C21 C20 C19 118.0(4) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
C20 C21 C22 120.6(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 118.8(4) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
N18 C23 C22 121.0(4) . . ?
N18 C23 N17 117.0(3) . . ?
C22 C23 N17 121.9(4) . . ?
N17 C24 C25 110.2(3) . . ?
N17 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
N17 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C24 124.3(4) . . ?
C26 C25 H25 117.9 . . ?
C24 C25 H25 117.9 . . ?
C25 C26 C27 124.0(4) . . ?
C25 C26 H26 118.0 . . ?
C27 C26 H26 118.0 . . ?
N34 C27 C26 112.1(3) . . ?
N34 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
N34 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C33 N28 C29 118.7(3) . . ?
C33 N28 Zn2 119.2(2) . . ?
C29 N28 Zn2 122.1(3) . . ?
N28 C29 C30 122.8(5) . . ?
N28 C29 H29 118.6 . . ?
C30 C29 H29 118.6 . . ?
C29 C30 C31 117.7(4) . . ?
C29 C30 H30 121.1 . . ?
C31 C30 H30 121.1 . . ?
C32 C31 C30 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 118.6(5) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
N28 C33 C32 121.4(4) . . ?
N28 C33 N34 117.7(3) . . ?
C32 C33 N34 120.8(4) . . ?
C40 N34 C33 119.0(3) . . ?
C40 N34 C27 118.2(3) . . ?
C33 N34 C27 116.0(3) . . ?
C40 N35 C36 119.4(3) . . ?
C40 N35 Zn2 119.8(2) . . ?
C36 N35 Zn2 120.5(3) . . ?
N35 C36 C37 122.5(4) . . ?
N35 C36 H36 118.7 . . ?
C37 C36 H36 118.7 . . ?
C36 C37 C38 118.3(4) . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
C39 C38 C37 120.2(4) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 118.5(4) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
N35 C40 C39 120.9(4) . . ?
N35 C40 N34 117.3(3) . . ?
C39 C40 N34 121.8(4) . . ?
C42 N41 C46 118.3(3) . . ?
C42 N41 Zn1 121.2(2) . . ?
C46 N41 Zn1 119.1(2) . . ?
N41 C42 C43 122.7(4) . . ?
N41 C42 H42 118.6 . . ?
C43 C42 H42 118.6 . . ?
C44 C43 C42 118.7(4) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C45 C44 C43 119.5(3) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 119.4(3) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
N41 C46 C45 121.4(3) . . ?
N41 C46 N47 117.0(3) . . ?
C45 C46 N47 121.7(3) . . ?
C46 N47 C53 117.0(3) . . ?
C46 N47 C54 117.1(3) . . ?
C53 N47 C54 117.0(3) . . ?
C53 N48 C49 118.6(3) . . ?
C53 N48 Zn1 121.7(2) . . ?
C49 N48 Zn1 119.4(2) . . ?
N48 C49 C50 123.0(4) . . ?
N48 C49 H49 118.5 . . ?
C50 C49 H49 118.5 . . ?
C49 C50 C51 117.8(4) . . ?
C49 C50 H50 121.1 . . ?
C51 C50 H50 121.1 . . ?
C52 C51 C50 120.1(3) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 119.3(3) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
N48 C53 C52 121.3(3) . . ?
N48 C53 N47 116.6(3) . . ?
C52 C53 N47 122.1(3) . . ?
N47 C54 C55 109.5(3) . . ?
N47 C54 H54A 109.8 . . ?
C55 C54 H54A 109.8 . . ?
N47 C54 H54B 109.8 . . ?
C55 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
C56 C55 C54 126.2(3) . . ?
C56 C55 H55 116.9 . . ?
C54 C55 H55 116.9 . . ?
C55 C56 C57 124.5(3) . . ?
C55 C56 H56 117.7 . . ?
C57 C56 H56 117.7 . . ?
N64 C57 C56 112.3(3) . . ?
N64 C57 H57A 109.1 . . ?
C56 C57 H57A 109.1 . . ?
N64 C57 H57B 109.1 . . ?
C56 C57 H57B 109.1 . . ?
H57A C57 H57B 107.9 . . ?
C59 N58 C63 118.5(3) . . ?
C59 N58 Zn2 119.9(3) . 1_655 ?
C63 N58 Zn2 121.4(2) . 1_655 ?
N58 C59 C60 123.7(4) . . ?
N58 C59 H59 118.2 . . ?
C60 C59 H59 118.2 . . ?
C59 C60 C61 117.7(4) . . ?
C59 C60 H60 121.2 . . ?
C61 C60 H60 121.2 . . ?
C62 C61 C60 119.8(4) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C61 C62 C63 119.6(4) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
N58 C63 C62 120.8(4) . . ?
N58 C63 N64 118.1(3) . . ?
C62 C63 N64 121.1(3) . . ?
C63 N64 C70 120.0(3) . . ?
C63 N64 C57 118.0(3) . . ?
C70 N64 C57 116.1(3) . . ?
C70 N65 C66 117.7(3) . . ?
C70 N65 Zn2 122.6(2) . 1_655 ?
C66 N65 Zn2 119.7(2) . 1_655 ?
N65 C66 C67 123.4(4) . . ?
N65 C66 H66 118.3 . . ?
C67 C66 H66 118.3 . . ?
C66 C67 C68 117.9(4) . . ?
C66 C67 H67 121.1 . . ?
C68 C67 H67 121.1 . . ?
C69 C68 C67 120.1(4) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C68 C69 C70 118.9(4) . . ?
C68 C69 H69 120.5 . . ?
C70 C69 H69 120.5 . . ?
N65 C70 C69 121.9(3) . . ?
N65 C70 N64 117.5(3) . . ?
C69 C70 N64 120.6(3) . . ?
C92 O91 Zn1 128.8(3) . . ?
C92 O91 H91 106(4) . . ?
Zn1 O91 H91 124(4) . . ?
O91 C92 H92A 109.5 . . ?
O91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 O93 Zn1 126.6(3) . . ?
C94 O93 H93 108(4) . . ?
Zn1 O93 H93 125(4) . . ?
O93 C94 H94A 109.5 . . ?
O93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
O93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 O95 Zn2 125.5(4) . . ?
C96 O95 H95 104.9 . . ?
Zn2 O95 H95 126.7 . . ?
O95 C96 H96A 109.5 . . ?
O95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
O95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 O97 Zn2 126.9(3) . . ?
C98 O97 H97 99.0 . . ?
Zn2 O97 H97 96.6 . . ?
O97 C98 H98A 109.5 . . ?
O97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
O97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O72 Cl71 O74 110.3(3) . . ?
O72 Cl71 O73 109.3(2) . . ?
O74 Cl71 O73 108.8(2) . . ?
O72 Cl71 O75 108.7(3) . . ?
O74 Cl71 O75 107.4(3) . . ?
O73 Cl71 O75 112.4(3) . . ?
O79B Cl76 O78B 109.7(12) . . ?
O79 Cl76 O77 108.6(7) . . ?
O79B Cl76 O77 114.6(6) . . ?
O78B Cl76 O77 112.1(12) . . ?
O79 Cl76 O78 114.8(11) . . ?
O77 Cl76 O78 109.7(11) . . ?
O79 Cl76 O80 109.9(8) . . ?
O77 Cl76 O80 105.8(6) . . ?
O78 Cl76 O80 107.6(10) . . ?
O79B Cl76 O80B 105.8(7) . . ?
O78B Cl76 O80B 104.5(9) . . ?
O77 Cl76 O80B 109.5(5) . . ?
O90 Cl86 O88 109.5(6) . . ?
O89B Cl86 O87 118.9(8) . . ?
O90 Cl86 O87 104.7(4) . . ?
O88C Cl86 O87 109.2(7) . . ?
O88 Cl86 O87 117.2(6) . . ?
O88C Cl86 O89C 112.0(9) . . ?
O87 Cl86 O89C 122.3(5) . . ?
O89B Cl86 O88B 114.5(13) . . ?
O87 Cl86 O88B 101.9(7) . . ?
O89B Cl86 O90B 101.4(12) . . ?
O87 Cl86 O90B 110.8(7) . . ?
O88B Cl86 O90B 109.3(12) . . ?
O90 Cl86 O89 110.6(6) . . ?
O88 Cl86 O89 112.6(7) . . ?
O87 Cl86 O89 101.8(5) . . ?
O88C Cl86 O90C 107.5(8) . . ?
O87 Cl86 O90C 98.4(6) . . ?
O89C Cl86 O90C 105.8(8) . . ?
O85 Cl81 O82 111.5(5) . . ?
O85 Cl81 O83 112.5(5) . . ?
O82 Cl81 O83 105.6(5) . . ?
O85 Cl81 O84 120.9(5) . . ?
O82 Cl81 O84 102.7(4) . . ?
O83 Cl81 O84 102.1(5) . . ?
O85B Cl91 O83B 116.3(18) . . ?
O85B Cl91 O82B 101.1(17) . . ?
O83B Cl91 O82B 109.3(18) . . ?
O85B Cl91 O84B 125.2(17) . . ?
O83B Cl91 O84B 104.5(16) . . ?
O82B Cl91 O84B 97.9(16) . . ?
C102 O101 H101 103.2 . . ?
O101 C102 H10A 109.5 . . ?
O101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
O101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C104 O103 H103 84.2 . . ?
O103 C104 H10D 109.5 . . ?
O103 C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
O103 C104 H10F 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C112 O111 H111 113.1 . . ?
O111 C112 H11D 109.5 . . ?
O111 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
O111 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C114 O113 H113 118.2 . . ?
O113 C114 H11A 109.5 . . ?
O113 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
O113 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 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
C16 N11 C12 C13 -0.3(6) . . . . ?
Zn1 N11 C12 C13 171.8(3) . . . . ?
N11 C12 C13 C14 -0.3(6) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C13 C14 C15 C16 0.5(6) . . . . ?
C12 N11 C16 C15 1.1(5) . . . . ?
Zn1 N11 C16 C15 -171.2(3) . . . . ?
C12 N11 C16 N17 -179.1(3) . . . . ?
Zn1 N11 C16 N17 8.6(4) . . . . ?
C14 C15 C16 N11 -1.2(6) . . . . ?
C14 C15 C16 N17 179.0(4) . . . . ?
N11 C16 N17 C23 -66.4(4) . . . . ?
C15 C16 N17 C23 113.5(4) . . . . ?
N11 C16 N17 C24 147.1(3) . . . . ?
C15 C16 N17 C24 -33.1(5) . . . . ?
C23 N18 C19 C20 -1.9(5) . . . . ?
Zn1 N18 C19 C20 175.0(3) . . . . ?
N18 C19 C20 C21 0.1(6) . . . . ?
C19 C20 C21 C22 1.3(7) . . . . ?
C20 C21 C22 C23 -1.0(7) . . . . ?
C19 N18 C23 C22 2.2(5) . . . . ?
Zn1 N18 C23 C22 -174.6(3) . . . . ?
C19 N18 C23 N17 -177.0(3) . . . . ?
Zn1 N18 C23 N17 6.2(4) . . . . ?
C21 C22 C23 N18 -0.8(6) . . . . ?
C21 C22 C23 N17 178.3(4) . . . . ?
C16 N17 C23 N18 57.3(4) . . . . ?
C24 N17 C23 N18 -156.8(3) . . . . ?
C16 N17 C23 C22 -121.9(4) . . . . ?
C24 N17 C23 C22 24.0(5) . . . . ?
C23 N17 C24 C25 63.2(4) . . . . ?
C16 N17 C24 C25 -150.4(3) . . . . ?
N17 C24 C25 C26 -121.9(4) . . . . ?
C24 C25 C26 C27 176.2(4) . . . . ?
C25 C26 C27 N34 142.1(4) . . . . ?
C33 N28 C29 C30 -2.2(6) . . . . ?
Zn2 N28 C29 C30 179.7(3) . . . . ?
N28 C29 C30 C31 -0.4(7) . . . . ?
C29 C30 C31 C32 2.0(7) . . . . ?
C30 C31 C32 C33 -0.9(7) . . . . ?
C29 N28 C33 C32 3.3(5) . . . . ?
Zn2 N28 C33 C32 -178.6(3) . . . . ?
C29 N28 C33 N34 -175.5(3) . . . . ?
Zn2 N28 C33 N34 2.7(4) . . . . ?
C31 C32 C33 N28 -1.7(6) . . . . ?
C31 C32 C33 N34 177.0(4) . . . . ?
N28 C33 N34 C40 56.5(4) . . . . ?
C32 C33 N34 C40 -122.2(4) . . . . ?
N28 C33 N34 C27 -152.9(3) . . . . ?
C32 C33 N34 C27 28.3(5) . . . . ?
C26 C27 N34 C40 -61.8(5) . . . . ?
C26 C27 N34 C33 147.4(3) . . . . ?
C40 N35 C36 C37 2.5(6) . . . . ?
Zn2 N35 C36 C37 -171.2(3) . . . . ?
N35 C36 C37 C38 1.0(6) . . . . ?
C36 C37 C38 C39 -2.2(6) . . . . ?
C37 C38 C39 C40 0.1(6) . . . . ?
C36 N35 C40 C39 -4.7(5) . . . . ?
Zn2 N35 C40 C39 169.0(3) . . . . ?
C36 N35 C40 N34 174.6(3) . . . . ?
Zn2 N35 C40 N34 -11.7(4) . . . . ?
C38 C39 C40 N35 3.5(5) . . . . ?
C38 C39 C40 N34 -175.8(3) . . . . ?
C33 N34 C40 N35 -51.1(4) . . . . ?
C27 N34 C40 N35 159.0(3) . . . . ?
C33 N34 C40 C39 128.2(4) . . . . ?
C27 N34 C40 C39 -21.7(5) . . . . ?
C46 N41 C42 C43 -0.2(6) . . . . ?
Zn1 N41 C42 C43 166.7(3) . . . . ?
N41 C42 C43 C44 0.1(6) . . . . ?
C42 C43 C44 C45 0.8(6) . . . . ?
C43 C44 C45 C46 -1.6(6) . . . . ?
C42 N41 C46 C45 -0.7(5) . . . . ?
Zn1 N41 C46 C45 -167.8(3) . . . . ?
C42 N41 C46 N47 178.2(3) . . . . ?
Zn1 N41 C46 N47 11.0(4) . . . . ?
C44 C45 C46 N41 1.6(5) . . . . ?
C44 C45 C46 N47 -177.2(3) . . . . ?
N41 C46 N47 C53 -68.0(4) . . . . ?
C45 C46 N47 C53 110.9(4) . . . . ?
N41 C46 N47 C54 145.4(3) . . . . ?
C45 C46 N47 C54 -35.7(5) . . . . ?
C53 N48 C49 C50 -2.4(6) . . . . ?
Zn1 N48 C49 C50 171.7(3) . . . . ?
N48 C49 C50 C51 1.8(6) . . . . ?
C49 C50 C51 C52 -0.2(6) . . . . ?
C50 C51 C52 C53 -0.8(6) . . . . ?
C49 N48 C53 C52 1.3(5) . . . . ?
Zn1 N48 C53 C52 -172.6(3) . . . . ?
C49 N48 C53 N47 -179.6(3) . . . . ?
Zn1 N48 C53 N47 6.5(4) . . . . ?
C51 C52 C53 N48 0.2(6) . . . . ?
C51 C52 C53 N47 -178.8(3) . . . . ?
C46 N47 C53 N48 57.9(4) . . . . ?
C54 N47 C53 N48 -155.4(3) . . . . ?
C46 N47 C53 C52 -123.0(4) . . . . ?
C54 N47 C53 C52 23.7(5) . . . . ?
C46 N47 C54 C55 -59.7(4) . . . . ?
C53 N47 C54 C55 153.8(3) . . . . ?
N47 C54 C55 C56 127.4(4) . . . . ?
C54 C55 C56 C57 -176.0(4) . . . . ?
C55 C56 C57 N64 -134.4(4) . . . . ?
C63 N58 C59 C60 -1.1(7) . . . . ?
Zn2 N58 C59 C60 173.3(4) 1_655 . . . ?
N58 C59 C60 C61 0.1(8) . . . . ?
C59 C60 C61 C62 0.7(8) . . . . ?
C60 C61 C62 C63 -0.4(7) . . . . ?
C59 N58 C63 C62 1.3(6) . . . . ?
Zn2 N58 C63 C62 -173.0(3) 1_655 . . . ?
C59 N58 C63 N64 -178.3(4) . . . . ?
Zn2 N58 C63 N64 7.3(5) 1_655 . . . ?
C61 C62 C63 N58 -0.6(6) . . . . ?
C61 C62 C63 N64 179.0(4) . . . . ?
N58 C63 N64 C70 51.6(4) . . . . ?
C62 C63 N64 C70 -128.0(4) . . . . ?
N58 C63 N64 C57 -156.4(3) . . . . ?
C62 C63 N64 C57 23.9(5) . . . . ?
C56 C57 N64 C63 62.6(4) . . . . ?
C56 C57 N64 C70 -144.3(3) . . . . ?
C70 N65 C66 C67 0.9(6) . . . . ?
Zn2 N65 C66 C67 -179.4(3) 1_655 . . . ?
N65 C66 C67 C68 -1.1(7) . . . . ?
C66 C67 C68 C69 0.1(7) . . . . ?
C67 C68 C69 C70 1.1(6) . . . . ?
C66 N65 C70 C69 0.4(5) . . . . ?
Zn2 N65 C70 C69 -179.3(3) 1_655 . . . ?
C66 N65 C70 N64 -178.2(3) . . . . ?
Zn2 N65 C70 N64 2.1(4) 1_655 . . . ?
C68 C69 C70 N65 -1.4(6) . . . . ?
C68 C69 C70 N64 177.2(4) . . . . ?
C63 N64 C70 N65 -57.4(4) . . . . ?
C57 N64 C70 N65 150.2(3) . . . . ?
C63 N64 C70 C69 124.0(4) . . . . ?
C57 N64 C70 C69 -28.4(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O91 H91 O101 0.81(5) 1.86(6) 2.662(6) 170(6) . yes
O91 H91 O111 0.81(5) 1.85(6) 2.619(13) 159(6) . yes
O93 H93 O88 0.77(6) 2.25(6) 2.923(16) 146(6) . yes
O93 H93 O89 0.77(6) 2.61(6) 3.236(10) 140(5) . yes
O93 H93 O88B 0.77(6) 1.97(6) 2.725(16) 166(6) . yes
O93 H93 O88C 0.77(6) 2.04(6) 2.781(18) 160(6) . yes
O95 H95 O103 0.89 1.91 2.739(7) 154.9 . yes
O95 H95 O113 0.89 1.95 2.80(3) 160.0 . yes
O97 H97 O95 0.86 2.43 2.848(4) 110.3 . yes
O97 H97 O113 0.86 2.21 3.06(3) 167.9 . yes
O101 H101 O78 0.84 2.09 2.87(2) 152.3 . yes
O113 H113 O113 0.81 1.89 2.56(6) 139.0 2_556 yes

_refine_diff_density_max         0.685
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.076

