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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_01-BF4_a
_database_code_depnum_ccdc_archive 'CCDC 2143359'
loop_
_audit_author_name
_audit_author_address
'Haeri Lee'
;Hannam University
South Korea
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-04-25 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         'C30 H36 B2 F8 N12 Zn'
_chemical_formula_sum            'C30 H36 B2 F8 N12 Zn'
_chemical_formula_weight         803.70

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   12.1766(12)
_cell_length_b                   12.1766(12)
_cell_length_c                   6.9569(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     893.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1365
_cell_measurement_theta_min      2.928
_cell_measurement_theta_max      27.487

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.023
_exptl_absorpt_coefficient_mu    0.771
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.982
_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      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\^I1/4S 3.0 Microfocus'
_diffrn_measurement_device_type  'PHOTON II 14'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7609
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.928
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1365
_reflns_number_gt                1102
_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 APEXIII'
_computing_cell_refinement       'Bruker APEXIII'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0600P)²+1.3706P] 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         1365
_refine_ls_number_parameters     81
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1518
_refine_ls_wR_factor_gt          0.1430
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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_1 Zn 0.000000 0.000000 0.000000 0.0256(3) Uani 1 6 d S T P . .
N1_2 N 0.1678(3) 0.0498(3) 0.1755(4) 0.0324(7) Uani 1 1 d . . . . .
N2_2 N 0.3564(3) 0.0814(3) 0.2560(4) 0.0357(8) Uani 1 1 d . . . . .
C1_2 C 0.2497(3) 0.0091(4) 0.1563(5) 0.0345(8) Uani 1 1 d . . . . .
H1_2 H 0.234815 -0.062281 0.081301 0.041 Uiso 1 1 calc R U . . .
C2_2 C 0.2257(4) 0.1528(4) 0.2960(5) 0.0360(9) Uani 1 1 d . . . . .
H2_2 H 0.189755 0.202233 0.338060 0.043 Uiso 1 1 calc R U . . .
C3_2 C 0.3416(4) 0.1731(4) 0.3453(6) 0.0408(9) Uani 1 1 d . . . . .
H3_2 H 0.401394 0.238423 0.426456 0.049 Uiso 1 1 calc R U . . .
C4_2 C 0.4681(4) 0.0654(5) 0.2666(6) 0.0510(12) Uani 1 1 d . . . . .
H4A_2 H 0.542209 0.140739 0.210577 0.061 Uiso 1 1 calc R U . . .
H4B_2 H 0.452505 -0.009654 0.190119 0.061 Uiso 1 1 calc R U . . .
C5_2 C 0.4966(4) 0.0487(4) 0.4689(6) 0.0452(10) Uani 1 1 d . . . . .
H5_2 H 0.510693 0.113216 0.558691 0.054 Uiso 1 1 calc R U . . .
F1_3 F 0.666667 0.333333 0.6473(10) 0.103(2) Uani 1 3 d S T P . .
F2_3 F 0.5438(4) 0.2890(4) 0.9010(7) 0.1172(15) Uani 1 1 d . . . . .
B1_3 B 0.666667 0.333333 0.8546(16) 0.062(3) Uani 1 3 d S T P . .


_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_1 N1_2_$1 2.189(3) 4 ?
Zn1_1 N1_2_$3 2.189(3) 5 ?
Zn1_1 N1_2_$2 2.189(3) 2 ?
Zn1_1 N1_2_$5 2.189(3) 6 ?
Zn1_1 N1_2_$4 2.189(3) 3 ?
Zn1_1 N1_2 2.189(3) . ?
N1_2 C1_2 1.324(4) . ?
N1_2 C2_2 1.374(5) . ?
N2_2 C1_2 1.342(5) . ?
N2_2 C3_2 1.366(5) . ?
N2_2 C4_2 1.469(5) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.350(5) . ?
C2_2 H2_2 0.9500 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.488(6) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 C5_2_$6 1.303(9) 4_656 ?
C5_2 H5_2 0.9500 . ?
F1_3 B1_3 1.442(13) . ?
F2_3 B1_3 1.351(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1_2 Zn1_1 N1_2_$3 91.91(11) 4 5 ?
N1_2 Zn1_1 N1_2_$2 88.09(11) 4 2 ?
N1_2 Zn1_1 N1_2_$2 180.00(13) 5 2 ?
N1_2 Zn1_1 N1_2_$5 91.91(11) 4 6 ?
N1_2 Zn1_1 N1_2_$5 91.91(11) 5 6 ?
N1_2 Zn1_1 N1_2_$5 88.09(11) 2 6 ?
N1_2 Zn1_1 N1_2_$4 88.09(11) 4 3 ?
N1_2 Zn1_1 N1_2_$4 88.09(11) 5 3 ?
N1_2 Zn1_1 N1_2_$4 91.91(11) 2 3 ?
N1_2 Zn1_1 N1_2_$4 180.00(14) 6 3 ?
N1_2 Zn1_1 N1_2 180.0 4 . ?
N1_2 Zn1_1 N1_2 88.08(11) 5 . ?
N1_2 Zn1_1 N1_2 91.92(11) 2 . ?
N1_2 Zn1_1 N1_2 88.09(11) 6 . ?
N1_2 Zn1_1 N1_2 91.91(11) 3 . ?
C1_2 N1_2 C2_2 105.3(3) . . ?
C1_2 N1_2 Zn1_1 127.8(3) . . ?
C2_2 N1_2 Zn1_1 125.1(2) . . ?
C1_2 N2_2 C3_2 106.9(3) . . ?
C1_2 N2_2 C4_2 126.6(4) . . ?
C3_2 N2_2 C4_2 126.5(3) . . ?
N1_2 C1_2 N2_2 111.4(3) . . ?
N1_2 C1_2 H1_2 124.3 . . ?
N2_2 C1_2 H1_2 124.3 . . ?
C3_2 C2_2 N1_2 109.5(3) . . ?
C3_2 C2_2 H2_2 125.2 . . ?
N1_2 C2_2 H2_2 125.2 . . ?
C2_2 C3_2 N2_2 106.8(3) . . ?
C2_2 C3_2 H3_2 126.6 . . ?
N2_2 C3_2 H3_2 126.6 . . ?
N2_2 C4_2 C5_2 111.1(3) . . ?
N2_2 C4_2 H4A_2 109.4 . . ?
C5_2 C4_2 H4A_2 109.4 . . ?
N2_2 C4_2 H4B_2 109.4 . . ?
C5_2 C4_2 H4B_2 109.4 . . ?
H4A_2 C4_2 H4B_2 108.0 . . ?
C5_2 C5_2 C4_2 124.3(6) 4_656 . ?
C5_2 C5_2 H5_2 117.8 4_656 . ?
C4_2 C5_2 H5_2 117.8 . . ?
F2_3 B1_3 F2_3 114.5(4) 3_665 . ?
F2_3 B1_3 F2_3_$7 114.5(4) 3_665 2_655 ?
F2_3 B1_3 F2_3_$7 114.5(4) . 2_655 ?
F2_3 B1_3 F1_3 103.8(5) 3_665 . ?
F2_3 B1_3 F1_3 103.8(5) . . ?
F2_3 B1_3 F1_3 103.8(5) 2_655 . ?

_refine_diff_density_max         1.120
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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-ClO4_a
_database_code_depnum_ccdc_archive 'CCDC 2143360'
loop_
_audit_author_name
_audit_author_address
'Haeri Lee'
;Hannam University
South Korea
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-04-25 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         'C30 H36 N12 Zn, 2(Cl O4)'
_chemical_formula_sum            'C30 H36 Cl2 N12 O8 Zn'
_chemical_formula_weight         828.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0013 '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 0.0048 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0087 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1295 0.1337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3246 1.2279 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   12.3005(17)
_cell_length_b                   12.3005(17)
_cell_length_c                   6.7310(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     882.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    23151
_cell_measurement_theta_min      0.372
_cell_measurement_theta_max      33.425

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    0.717
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.650
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9150
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.748
_diffrn_reflns_theta_max         26.991
_diffrn_reflns_theta_full        22.955
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1687
_reflns_number_gt                1570
_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       'PAL BL2D-SMDC Program'
_computing_cell_refinement       HKL3000sm
_computing_data_reduction        HKL3000sm
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0563P)²+0.3133P] 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         1687
_refine_ls_number_parameters     81
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1178
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.159
_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_1 Zn 1.000000 1.000000 1.000000 0.01517(15) Uani 1 6 d S T P . .
N1_2 N 0.94744(12) 0.83210(12) 0.8199(2) 0.0171(3) Uani 1 1 d . . . . .
N2_2 N 0.91027(13) 0.64238(13) 0.7412(2) 0.0205(3) Uani 1 1 d . . . . .
C1_2 C 0.98572(15) 0.74931(15) 0.8399(2) 0.0187(3) Uani 1 1 d . . . . .
H1_2 H 1.057280 0.763608 0.914415 0.022 Uiso 1 1 calc R U . . .
C2_2 C 0.84273(15) 0.77479(16) 0.6998(2) 0.0205(3) Uani 1 1 d . . . . .
H2_2 H 0.794739 0.811659 0.657603 0.025 Uiso 1 1 calc R U . . .
C3_2 C 0.81849(16) 0.65717(16) 0.6507(3) 0.0233(3) Uani 1 1 d . . . . .
H3_2 H 0.751734 0.597633 0.570204 0.028 Uiso 1 1 calc R U . . .
C4_2 C 0.9234(2) 0.53015(16) 0.7292(3) 0.0287(4) Uani 1 1 d . . . . .
H4A_2 H 0.844110 0.455621 0.771863 0.034 Uiso 1 1 calc R U . . .
H4B_2 H 0.990875 0.539729 0.820288 0.034 Uiso 1 1 calc R U . . .
C5_2 C 0.95418(17) 0.51082(15) 0.5215(2) 0.0232(3) Uani 1 1 d . . . . .
H5_2 H 0.904983 0.514402 0.415588 0.028 Uiso 1 1 calc R U . . .
Cl1_3 Cl 0.666667 0.333333 0.18511(13) 0.0345(2) Uani 1 3 d S T P . .
O1_3 O 0.666667 0.333333 0.3988(4) 0.0429(7) Uani 1 3 d S T P . .
O2_3 O 0.7143(2) 0.45945(17) 0.1152(3) 0.0596(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1_1 N1_2_$1 2.1949(13) 4_777 ?
Zn1_1 N1_2_$5 2.1949(13) 6_657 ?
Zn1_1 N1_2_$4 2.1949(13) 3_675 ?
Zn1_1 N1_2_$2 2.1949(13) 2_765 ?
Zn1_1 N1_2_$3 2.1949(13) 5_567 ?
Zn1_1 N1_2 2.1949(13) . ?
N1_2 C1_2 1.3252(19) . ?
N1_2 C2_2 1.379(2) . ?
N2_2 C1_2 1.346(2) . ?
N2_2 C3_2 1.373(2) . ?
N2_2 C4_2 1.470(2) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.364(2) . ?
C2_2 H2_2 0.9500 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.499(2) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 C5_2_$6 1.313(3) 4_766 ?
C5_2 H5_2 0.9500 . ?
Cl1_3 O2_3 1.4361(18) . ?
Cl1_3 O2_3_$8 1.4361(18) 3_665 ?
Cl1_3 O2_3_$7 1.4361(18) 2_655 ?
Cl1_3 O1_3 1.439(3) . ?

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_2 Zn1_1 N1_2_$5 92.43(5) 4_777 6_657 ?
N1_2 Zn1_1 N1_2_$4 87.57(5) 4_777 3_675 ?
N1_2 Zn1_1 N1_2_$4 180.0 6_657 3_675 ?
N1_2 Zn1_1 N1_2_$2 87.57(5) 4_777 2_765 ?
N1_2 Zn1_1 N1_2_$2 87.57(5) 6_657 2_765 ?
N1_2 Zn1_1 N1_2_$2 92.43(5) 3_675 2_765 ?
N1_2 Zn1_1 N1_2_$3 92.43(5) 4_777 5_567 ?
N1_2 Zn1_1 N1_2_$3 92.43(5) 6_657 5_567 ?
N1_2 Zn1_1 N1_2_$3 87.57(5) 3_675 5_567 ?
N1_2 Zn1_1 N1_2_$3 180.0 2_765 5_567 ?
N1_2 Zn1_1 N1_2 180.0 4_777 . ?
N1_2 Zn1_1 N1_2 87.57(5) 6_657 . ?
N1_2 Zn1_1 N1_2 92.43(5) 3_675 . ?
N1_2 Zn1_1 N1_2 92.43(5) 2_765 . ?
N1_2 Zn1_1 N1_2 87.57(5) 5_567 . ?
C1_2 N1_2 C2_2 105.46(13) . . ?
C1_2 N1_2 Zn1_1 128.04(11) . . ?
C2_2 N1_2 Zn1_1 124.42(10) . . ?
C1_2 N2_2 C3_2 107.49(13) . . ?
C1_2 N2_2 C4_2 126.78(15) . . ?
C3_2 N2_2 C4_2 125.73(15) . . ?
N1_2 C1_2 N2_2 111.37(14) . . ?
N1_2 C1_2 H1_2 124.3 . . ?
N2_2 C1_2 H1_2 124.3 . . ?
C3_2 C2_2 N1_2 109.71(14) . . ?
C3_2 C2_2 H2_2 125.1 . . ?
N1_2 C2_2 H2_2 125.1 . . ?
C2_2 C3_2 N2_2 105.95(14) . . ?
C2_2 C3_2 H3_2 127.0 . . ?
N2_2 C3_2 H3_2 127.0 . . ?
N2_2 C4_2 C5_2 110.80(14) . . ?
N2_2 C4_2 H4A_2 109.5 . . ?
C5_2 C4_2 H4A_2 109.5 . . ?
N2_2 C4_2 H4B_2 109.5 . . ?
C5_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 108.1 . . ?
C5_2 C5_2 C4_2 123.2(2) 4_766 . ?
C5_2 C5_2 H5_2 118.4 4_766 . ?
C4_2 C5_2 H5_2 118.4 . . ?
O2_3 Cl1_3 O2_3_$8 109.81(9) . 3_665 ?
O2_3 Cl1_3 O2_3_$7 109.81(9) . 2_655 ?
O2_3 Cl1_3 O2_3_$7 109.81(9) 3_665 2_655 ?
O2_3 Cl1_3 O1_3 109.13(9) . . ?
O2_3 Cl1_3 O1_3 109.13(9) 3_665 . ?
O2_3 Cl1_3 O1_3 109.13(9) 2_655 . ?

_refine_diff_density_max         1.082
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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-no3_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2143361'
loop_
_audit_author_name
_audit_author_address
'Haeri Lee'
;Hannam University
South Korea
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-04-25 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         'C15 H18 N8 O6 Zn'
_chemical_formula_sum            'C15 H18 N8 O6 Zn'
_chemical_formula_weight         471.74

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'
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                   8.4896(4)
_cell_length_b                   8.6765(5)
_cell_length_c                   14.6410(7)
_cell_angle_alpha                87.742(2)
_cell_angle_beta                 89.147(2)
_cell_angle_gamma                83.008(2)
_cell_volume                     1069.55(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4826
_cell_measurement_theta_min      2.367
_cell_measurement_theta_max      27.553

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    1.196
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.934
_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      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\^I1/4S 3.0 Microfocus'
_diffrn_measurement_device_type  'PHOTON II 14'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40065
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.367
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             4826
_reflns_number_gt                4495
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEXIII'
_computing_cell_refinement       'Bruker APEXIII'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          
;This structure was treated with SQUEEZE routine of the PLATON 
program, because the crystal lattice contains large voids filled with 
disordered solvent molecules.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+0.9616P] 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         4826
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1104
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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_1 Zn 0.59791(3) 0.23075(3) 0.73578(2) 0.02637(10) Uani 1 1 d . . . . .
N1_2 N 0.7978(2) 0.3158(2) 0.76725(12) 0.0254(3) Uani 1 1 d . . . . .
N2_2 N 0.9628(2) 0.4600(2) 0.82587(13) 0.0289(4) Uani 1 1 d . . . . .
N3_2 N 0.4621(2) 0.1809(2) 0.84153(12) 0.0249(3) Uani 1 1 d . . . . .
N4_2 N 0.3192(2) 0.0505(2) 0.93536(13) 0.0259(4) Uani 1 1 d . . . . .
N5_2 N 0.4894(2) 0.2832(2) 0.61557(12) 0.0282(4) Uani 1 1 d . . . . .
N6_2 N 0.3386(2) 0.3893(3) 0.50447(14) 0.0368(4) Uani 1 1 d . . . . .
C1_2 C 0.8105(3) 0.4406(2) 0.81456(15) 0.0285(4) Uani 1 1 d . . . . .
H1_2 H 0.723054 0.507396 0.837421 0.034 Uiso 1 1 calc R U . . .
C2_2 C 0.9505(3) 0.2527(3) 0.74795(17) 0.0328(5) Uani 1 1 d . . . . .
H2_2 H 0.979554 0.161730 0.714585 0.039 Uiso 1 1 calc R U . . .
C3_2 C 1.0531(3) 0.3411(3) 0.78410(17) 0.0355(5) Uani 1 1 d . . . . .
H3_2 H 1.165646 0.323860 0.781025 0.043 Uiso 1 1 calc R U . . .
C4_2 C 1.0197(3) 0.5860(3) 0.87526(17) 0.0364(5) Uani 1 1 d . . . . .
H4A_2 H 0.951718 0.684132 0.859611 0.044 Uiso 1 1 calc R U . . .
H4B_2 H 1.128916 0.598195 0.853999 0.044 Uiso 1 1 calc R U . . .
C5_2 C 1.0205(3) 0.5608(2) 0.97711(16) 0.0294(4) Uani 1 1 d . . . . .
H5_2 H 1.054069 0.640964 1.011779 0.035 Uiso 1 1 calc R U . . .
C6_2 C 0.3903(2) 0.0537(2) 0.85311(15) 0.0260(4) Uani 1 1 d . . . . .
H6_2 H 0.389430 -0.024007 0.809253 0.031 Uiso 1 1 calc R U . . .
C7_2 C 0.4357(3) 0.2611(3) 0.92110(15) 0.0285(4) Uani 1 1 d . . . . .
H7_2 H 0.473838 0.356656 0.933116 0.034 Uiso 1 1 calc R U . . .
C8_2 C 0.3468(3) 0.1815(3) 0.97915(16) 0.0302(4) Uani 1 1 d . . . . .
H8_2 H 0.310625 0.210540 1.038468 0.036 Uiso 1 1 calc R U . . .
C9_2 C 0.2208(3) -0.0671(3) 0.97083(17) 0.0298(4) Uani 1 1 d . . . . .
H9A_2 H 0.247921 -0.094862 1.035421 0.036 Uiso 1 1 calc R U . . .
H9B_2 H 0.242905 -0.162213 0.935260 0.036 Uiso 1 1 calc R U . . .
C10_2 C 0.0481(2) -0.0066(2) 0.96435(15) 0.0253(4) Uani 1 1 d . . . . .
H10_2 H 0.005950 0.023932 0.905738 0.030 Uiso 1 1 calc R U . . .
C11_2 C 0.3829(3) 0.3999(3) 0.59111(16) 0.0324(5) Uani 1 1 d . . . . .
H11_2 H 0.342727 0.481168 0.629882 0.039 Uiso 1 1 calc R U . . .
C12_2 C 0.5146(4) 0.1950(3) 0.53914(19) 0.0490(7) Uani 1 1 d . . . . .
H12_2 H 0.586300 0.102429 0.535456 0.059 Uiso 1 1 calc R U . . .
C13_2 C 0.4220(4) 0.2600(4) 0.4705(2) 0.0562(8) Uani 1 1 d . . . . .
H13_2 H 0.416254 0.223020 0.410585 0.067 Uiso 1 1 calc R U . . .
C14_2 C 0.2173(3) 0.4966(4) 0.4561(2) 0.0476(7) Uani 1 1 d . . . . .
H14A_2 H 0.237185 0.491834 0.389445 0.057 Uiso 1 1 calc R U . . .
H14B_2 H 0.225244 0.604126 0.474151 0.057 Uiso 1 1 calc R U . . .
C15_2 C 0.0536(3) 0.4569(3) 0.4774(2) 0.0456(6) Uani 1 1 d . . . . .
H15_2 H 0.026357 0.361576 0.456241 0.055 Uiso 1 1 calc R U . . .
O1_3 O 0.6795(2) 0.0135(2) 0.68794(12) 0.0434(4) Uani 1 1 d . . . . .
O2_3 O 0.7826(2) -0.0599(2) 0.81891(12) 0.0417(4) Uani 1 1 d . . . . .
O3_3 O 0.7856(4) -0.2233(2) 0.71228(18) 0.0739(8) Uani 1 1 d . . . . .
O4_3 O 0.4666(3) 0.5050(2) 0.76338(18) 0.0654(7) Uani 1 1 d . . . . .
O5_3 O 0.4843(3) 0.6610(3) 0.86933(17) 0.0679(7) Uani 1 1 d . . . . .
O6_3 O 0.3327(3) 0.7283(3) 0.7538(2) 0.0754(8) Uani 1 1 d . . . . .
N1_3 N 0.7498(2) -0.0900(2) 0.74020(13) 0.0280(4) Uani 1 1 d . . . . .
N2_3 N 0.4300(2) 0.6339(2) 0.79423(15) 0.0354(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1_1 N3_2 1.9823(18) . ?
Zn1_1 N1_2 1.9979(17) . ?
Zn1_1 N5_2 2.0090(18) . ?
Zn1_1 O1_3 2.0728(18) . ?
N1_2 C1_2 1.324(3) . ?
N1_2 C2_2 1.374(3) . ?
N2_2 C1_2 1.337(3) . ?
N2_2 C3_2 1.367(3) . ?
N2_2 C4_2 1.467(3) . ?
N3_2 C6_2 1.328(3) . ?
N3_2 C7_2 1.382(3) . ?
N4_2 C6_2 1.340(3) . ?
N4_2 C8_2 1.373(3) . ?
N4_2 C9_2 1.470(3) . ?
N5_2 C11_2 1.315(3) . ?
N5_2 C12_2 1.380(3) . ?
N6_2 C11_2 1.338(3) . ?
N6_2 C13_2 1.359(4) . ?
N6_2 C14_2 1.471(3) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.354(3) . ?
C2_2 H2_2 0.9500 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.499(3) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 C5_2_$1 1.308(4) 2_767 ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.353(3) . ?
C7_2 H7_2 0.9500 . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.499(3) . ?
C9_2 H9A_2 0.9900 . ?
C9_2 H9B_2 0.9900 . ?
C10_2 C10_2_$2 1.316(4) 2_557 ?
C10_2 H10_2 0.9500 . ?
C11_2 H11_2 0.9500 . ?
C12_2 C13_2 1.348(4) . ?
C12_2 H12_2 0.9500 . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.497(4) . ?
C14_2 H14A_2 0.9900 . ?
C14_2 H14B_2 0.9900 . ?
C15_2 C15_2_$3 1.297(6) 2_566 ?
C15_2 H15_2 0.9500 . ?
O1_3 N1_3 1.255(2) . ?
O2_3 N1_3 1.235(2) . ?
O3_3 N1_3 1.243(3) . ?
O4_3 N2_3 1.226(3) . ?
O5_3 N2_3 1.240(3) . ?
O6_3 N2_3 1.231(3) . ?

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
N3_2 Zn1_1 N1_2 115.21(7) . . ?
N3_2 Zn1_1 N5_2 117.00(7) . . ?
N1_2 Zn1_1 N5_2 121.90(7) . . ?
N3_2 Zn1_1 O1_3 102.87(8) . . ?
N1_2 Zn1_1 O1_3 103.00(8) . . ?
N5_2 Zn1_1 O1_3 88.68(7) . . ?
C1_2 N1_2 C2_2 105.90(18) . . ?
C1_2 N1_2 Zn1_1 126.99(15) . . ?
C2_2 N1_2 Zn1_1 127.05(16) . . ?
C1_2 N2_2 C3_2 107.46(18) . . ?
C1_2 N2_2 C4_2 125.4(2) . . ?
C3_2 N2_2 C4_2 127.1(2) . . ?
C6_2 N3_2 C7_2 106.20(17) . . ?
C6_2 N3_2 Zn1_1 125.86(14) . . ?
C7_2 N3_2 Zn1_1 127.66(14) . . ?
C6_2 N4_2 C8_2 107.92(18) . . ?
C6_2 N4_2 C9_2 126.34(18) . . ?
C8_2 N4_2 C9_2 125.65(18) . . ?
C11_2 N5_2 C12_2 105.2(2) . . ?
C11_2 N5_2 Zn1_1 130.38(16) . . ?
C12_2 N5_2 Zn1_1 124.38(16) . . ?
C11_2 N6_2 C13_2 107.9(2) . . ?
C11_2 N6_2 C14_2 125.7(2) . . ?
C13_2 N6_2 C14_2 126.4(2) . . ?
N1_2 C1_2 N2_2 111.0(2) . . ?
N1_2 C1_2 H1_2 124.5 . . ?
N2_2 C1_2 H1_2 124.5 . . ?
C3_2 C2_2 N1_2 109.1(2) . . ?
C3_2 C2_2 H2_2 125.4 . . ?
N1_2 C2_2 H2_2 125.4 . . ?
C2_2 C3_2 N2_2 106.5(2) . . ?
C2_2 C3_2 H3_2 126.7 . . ?
N2_2 C3_2 H3_2 126.7 . . ?
N2_2 C4_2 C5_2 114.16(18) . . ?
N2_2 C4_2 H4A_2 108.7 . . ?
C5_2 C4_2 H4A_2 108.7 . . ?
N2_2 C4_2 H4B_2 108.7 . . ?
C5_2 C4_2 H4B_2 108.7 . . ?
H4A_2 C4_2 H4B_2 107.6 . . ?
C5_2 C5_2 C4_2 126.3(3) 2_767 . ?
C5_2 C5_2 H5_2 116.9 2_767 . ?
C4_2 C5_2 H5_2 116.9 . . ?
N3_2 C6_2 N4_2 110.43(18) . . ?
N3_2 C6_2 H6_2 124.8 . . ?
N4_2 C6_2 H6_2 124.8 . . ?
C8_2 C7_2 N3_2 109.05(19) . . ?
C8_2 C7_2 H7_2 125.5 . . ?
N3_2 C7_2 H7_2 125.5 . . ?
C7_2 C8_2 N4_2 106.41(19) . . ?
C7_2 C8_2 H8_2 126.8 . . ?
N4_2 C8_2 H8_2 126.8 . . ?
N4_2 C9_2 C10_2 110.49(17) . . ?
N4_2 C9_2 H9A_2 109.6 . . ?
C10_2 C9_2 H9A_2 109.6 . . ?
N4_2 C9_2 H9B_2 109.6 . . ?
C10_2 C9_2 H9B_2 109.6 . . ?
H9A_2 C9_2 H9B_2 108.1 . . ?
C10_2 C10_2 C9_2 123.4(3) 2_557 . ?
C10_2 C10_2 H10_2 118.3 2_557 . ?
C9_2 C10_2 H10_2 118.3 . . ?
N5_2 C11_2 N6_2 111.1(2) . . ?
N5_2 C11_2 H11_2 124.4 . . ?
N6_2 C11_2 H11_2 124.4 . . ?
C13_2 C12_2 N5_2 109.8(2) . . ?
C13_2 C12_2 H12_2 125.1 . . ?
N5_2 C12_2 H12_2 125.1 . . ?
C12_2 C13_2 N6_2 106.0(2) . . ?
C12_2 C13_2 H13_2 127.0 . . ?
N6_2 C13_2 H13_2 127.0 . . ?
N6_2 C14_2 C15_2 111.5(2) . . ?
N6_2 C14_2 H14A_2 109.3 . . ?
C15_2 C14_2 H14A_2 109.3 . . ?
N6_2 C14_2 H14B_2 109.3 . . ?
C15_2 C14_2 H14B_2 109.3 . . ?
H14A_2 C14_2 H14B_2 108.0 . . ?
C15_2 C15_2 C14_2 124.8(4) 2_566 . ?
C15_2 C15_2 H15_2 117.6 2_566 . ?
C14_2 C15_2 H15_2 117.6 . . ?
N1_3 O1_3 Zn1_1 120.65(14) . . ?
O2_3 N1_3 O3_3 120.2(2) . . ?
O2_3 N1_3 O1_3 120.32(18) . . ?
O3_3 N1_3 O1_3 119.50(19) . . ?
O4_3 N2_3 O6_3 119.7(2) . . ?
O4_3 N2_3 O5_3 118.3(2) . . ?
O6_3 N2_3 O5_3 121.8(2) . . ?

_refine_diff_density_max         1.045
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.072

















