# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_1
_database_code_depnum_ccdc_archive 'CCDC 2132335'
loop_
_audit_author_name
_audit_author_address
'Li Yan'
;beijing institute of technology
China
;
_audit_update_record             
;
2022-01-04 deposited with the CCDC.	2022-05-19 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            'C20 H20 Cl2 N2 O8 Zn2'
_chemical_formula_weight         618.02

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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   5.040(3)
_cell_length_b                   10.621(6)
_cell_length_c                   22.193(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1188.0(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4479
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      25.18

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.293
_shelx_estimated_absorpt_T_min   0.657
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11508
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_av_R_equivalents  0.1383
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.835
_diffrn_reflns_theta_max         25.333
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2150
_reflns_number_gt                1932
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.662
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.999

_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 2014/4 (Sheldrick, 2014)'
_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 inversion 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)+(0.0340P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2150
_refine_ls_number_parameters     163
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.027
_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 0.00402(12) 0.22410(5) 0.56484(2) 0.0319(2) Uani 1 1 d . . . . .
Cl1 Cl -0.6795(3) 0.24719(17) 0.83537(6) 0.0596(5) Uani 1 1 d . . . . .
O1 O 0.3378(7) 0.1666(3) 0.50115(13) 0.0281(7) Uani 1 1 d . . . . .
O2 O -0.2878(7) 0.2365(4) 0.62559(13) 0.0391(9) Uani 1 1 d . . . . .
O3 O 0.2652(7) 0.3532(4) 0.60149(16) 0.0379(9) Uani 1 1 d D . . . .
O4 O 0.7041(8) 0.0501(4) 0.50785(17) 0.0556(12) Uani 1 1 d . . . . .
N1 N 0.1435(8) 0.0649(4) 0.60376(17) 0.0298(9) Uani 1 1 d . . . . .
C5 C -0.2775(9) 0.1888(5) 0.6808(2) 0.0310(11) Uani 1 1 d . . . . .
C9 C 0.4729(11) 0.0757(5) 0.5228(2) 0.0346(11) Uani 1 1 d . . . . .
C6 C 0.0889(9) 0.0331(5) 0.6585(2) 0.0335(12) Uani 1 1 d . . . . .
H6A H 0.185811 -0.033699 0.674333 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3486(9) -0.0065(5) 0.5717(2) 0.0321(11) Uani 1 1 d . . . . .
H7A H 0.486506 -0.031817 0.600316 0.039 Uiso 1 1 calc R U . . .
C1 C -0.4595(11) 0.1850(5) 0.7823(2) 0.0396(13) Uani 1 1 d . . . . .
C00D C -0.4527(9) 0.2357(5) 0.7249(2) 0.0347(12) Uani 1 1 d . . . . .
H00A H -0.565841 0.301844 0.715200 0.042 Uiso 1 1 calc R U . . .
C4 C -0.1041(10) 0.0889(5) 0.6976(2) 0.0313(11) Uani 1 1 d . . . . .
C3 C -0.1233(13) 0.0415(5) 0.7571(2) 0.0455(15) Uani 1 1 d . . . . .
H3B H -0.012552 -0.024499 0.768352 0.055 Uiso 1 1 calc R U . . .
C2 C -0.2979(12) 0.0885(6) 0.7990(2) 0.0491(15) Uani 1 1 d . . . . .
H2A H -0.305531 0.055214 0.837749 0.059 Uiso 1 1 calc R U . . .
C8 C 0.2315(11) -0.1244(6) 0.5422(3) 0.0513(15) Uani 1 1 d . . . . .
H8A H 0.369193 -0.169439 0.521461 0.077 Uiso 1 1 calc R U . . .
H8B H 0.155282 -0.177466 0.572599 0.077 Uiso 1 1 calc R U . . .
H8C H 0.096503 -0.100210 0.513909 0.077 Uiso 1 1 calc R U . . .
H3E H 0.295(12) 0.389(5) 0.5677(15) 0.06(2) Uiso 1 1 d D . . . .
H3D H 0.417(5) 0.325(5) 0.612(2) 0.042(17) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 2.000(3) . ?
Zn1 N1 2.025(4) . ?
Zn1 O1 2.048(3) 3_456 ?
Zn1 O3 2.067(4) . ?
Zn1 O1 2.281(3) . ?
Cl1 C1 1.748(5) . ?
O1 C9 1.276(6) . ?
O2 C5 1.326(5) . ?
O3 H3E 0.855(13) . ?
O3 H3D 0.855(13) . ?
O4 C9 1.242(6) . ?
N1 C6 1.290(6) . ?
N1 C7 1.467(6) . ?
C5 C00D 1.409(7) . ?
C5 C4 1.425(7) . ?
C9 C7 1.526(7) . ?
C6 C4 1.432(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.531(8) . ?
C7 H7A 0.9800 . ?
C1 C2 1.361(8) . ?
C1 C00D 1.384(7) . ?
C00D H00A 0.9300 . ?
C4 C3 1.417(6) . ?
C3 C2 1.374(8) . ?
C3 H3B 0.9300 . ?
C2 H2A 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 N1 91.31(15) . . ?
O2 Zn1 O1 98.27(13) . 3_456 ?
N1 Zn1 O1 156.99(15) . 3_456 ?
O2 Zn1 O3 99.17(16) . . ?
N1 Zn1 O3 99.50(16) . . ?
O1 Zn1 O3 99.55(15) 3_456 . ?
O2 Zn1 O1 168.01(13) . . ?
N1 Zn1 O1 77.57(14) . . ?
O1 Zn1 O1 90.59(9) 3_456 . ?
O3 Zn1 O1 87.23(14) . . ?
C9 O1 Zn1 118.7(3) . 3_556 ?
C9 O1 Zn1 111.2(3) . . ?
Zn1 O1 Zn1 126.38(16) 3_556 . ?
C5 O2 Zn1 124.6(3) . . ?
Zn1 O3 H3E 94(4) . . ?
Zn1 O3 H3D 116(4) . . ?
H3E O3 H3D 104(5) . . ?
C6 N1 C7 118.2(4) . . ?
C6 N1 Zn1 123.1(4) . . ?
C7 N1 Zn1 118.0(3) . . ?
O2 C5 C00D 118.8(5) . . ?
O2 C5 C4 123.4(4) . . ?
C00D C5 C4 117.7(4) . . ?
O4 C9 O1 124.4(5) . . ?
O4 C9 C7 116.8(5) . . ?
O1 C9 C7 118.8(4) . . ?
N1 C6 C4 127.4(5) . . ?
N1 C6 H6A 116.3 . . ?
C4 C6 H6A 116.3 . . ?
N1 C7 C9 109.8(4) . . ?
N1 C7 C8 111.0(4) . . ?
C9 C7 C8 108.8(4) . . ?
N1 C7 H7A 109.1 . . ?
C9 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C2 C1 C00D 122.0(5) . . ?
C2 C1 Cl1 118.7(4) . . ?
C00D C1 Cl1 119.3(5) . . ?
C1 C00D C5 121.2(5) . . ?
C1 C00D H00A 119.4 . . ?
C5 C00D H00A 119.4 . . ?
C3 C4 C5 117.9(5) . . ?
C3 C4 C6 117.7(5) . . ?
C5 C4 C6 124.5(4) . . ?
C2 C3 C4 123.1(5) . . ?
C2 C3 H3B 118.5 . . ?
C4 C3 H3B 118.5 . . ?
C1 C2 C3 118.2(5) . . ?
C1 C2 H2A 120.9 . . ?
C3 C2 H2A 120.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O2 C5 C00D 160.3(4) . . . . ?
Zn1 O2 C5 C4 -21.9(7) . . . . ?
Zn1 O1 C9 O4 2.1(7) 3_556 . . . ?
Zn1 O1 C9 O4 -157.8(5) . . . . ?
Zn1 O1 C9 C7 -179.5(3) 3_556 . . . ?
Zn1 O1 C9 C7 20.6(5) . . . . ?
C7 N1 C6 C4 -179.5(4) . . . . ?
Zn1 N1 C6 C4 10.5(7) . . . . ?
C6 N1 C7 C9 -154.0(4) . . . . ?
Zn1 N1 C7 C9 16.4(5) . . . . ?
C6 N1 C7 C8 85.6(5) . . . . ?
Zn1 N1 C7 C8 -103.9(4) . . . . ?
O4 C9 C7 N1 153.5(5) . . . . ?
O1 C9 C7 N1 -25.0(6) . . . . ?
O4 C9 C7 C8 -84.8(6) . . . . ?
O1 C9 C7 C8 96.7(5) . . . . ?
C2 C1 C00D C5 0.3(8) . . . . ?
Cl1 C1 C00D C5 179.7(4) . . . . ?
O2 C5 C00D C1 176.8(5) . . . . ?
C4 C5 C00D C1 -1.1(8) . . . . ?
O2 C5 C4 C3 -176.4(5) . . . . ?
C00D C5 C4 C3 1.4(7) . . . . ?
O2 C5 C4 C6 3.6(8) . . . . ?
C00D C5 C4 C6 -178.6(5) . . . . ?
N1 C6 C4 C3 -177.6(5) . . . . ?
N1 C6 C4 C5 2.3(8) . . . . ?
C5 C4 C3 C2 -0.9(9) . . . . ?
C6 C4 C3 C2 179.1(5) . . . . ?
C00D C1 C2 C3 0.3(9) . . . . ?
Cl1 C1 C2 C3 -179.1(5) . . . . ?
C4 C3 C2 C1 0.0(10) . . . . ?

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
O3 H3D O2 0.855(13) 1.783(19) 2.626(5) 168(6) 1_655 yes
O3 H3E O4 0.855(13) 1.85(3) 2.653(5) 155(6) 3_456 yes
C8 H8C O4 0.96 2.54 3.328(7) 138.8 1_455 yes
C2 H2A O3 0.93 2.54 3.339(7) 143.8 4_546 yes
C7 H7A Cl1 0.98 2.91 3.726(5) 140.9 4_546 yes
O3 H3D O2 0.855(13) 1.783(19) 2.626(5) 168(6) 1_655 yes
O3 H3E O4 0.855(13) 1.85(3) 2.653(5) 155(6) 3_456 yes
C8 H8C O4 0.96 2.54 3.328(7) 138.8 1_455 yes
C2 H2A O3 0.93 2.54 3.339(7) 143.8 4_546 yes
C7 H7A Cl1 0.98 2.91 3.726(5) 140.9 4_546 yes
C7 H7A Cl1 0.98 2.91 3.726(5) 140.9 4_546 yes
C2 H2A O3 0.93 2.54 3.339(7) 143.8 4_546 yes
C8 H8C O4 0.96 2.54 3.328(7) 138.8 1_455 yes
O3 H3E O4 0.855(13) 1.85(3) 2.653(5) 155(6) 3_456 yes
O3 H3D O2 0.855(13) 1.783(19) 2.626(5) 168(6) 1_655 yes

_refine_diff_density_max         0.466
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2132336'
loop_
_audit_author_name
_audit_author_address
LiYan
;Beijing institute of technology
China
;
_audit_update_record             
;
2022-04-29 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H10 Cl N O4 Zn'
_chemical_formula_sum            'C10 H10 Cl N O4 Zn'
_chemical_formula_weight         309.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x, y+1/2, -z'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   23.2647(18)
_cell_length_b                   23.2647(18)
_cell_length_c                   9.6364(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5215.7(9)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    5764
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.60
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.089
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22090
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.971
_diffrn_reflns_theta_max         24.971
_diffrn_reflns_theta_min         1.751
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1818
_reflns_number_total             2287
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2287
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0719P)²+0.5183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1165
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H3B-O3
 0.85 with sigma of 0.001
3.a Ternary CH refined with riding coordinates:
 C8(H8)
3.b Me refined with riding coordinates:
 C9(H9A,H9B,H9C)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C3(H3), C2(H2)
3.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.83605(2) 0.52295(2) 0.10168(4) 0.03415(19) Uani 1 1 d . . . . .
Cl1 Cl 1.03976(7) 0.58695(9) -0.40413(17) 0.1012(6) Uani 1 1 d . . . . .
O2 O 0.82561(11) 0.47970(11) 0.3016(2) 0.0351(6) Uani 1 1 d . . . . .
O4 O 0.83598(13) 0.49886(15) 0.5254(3) 0.0551(8) Uani 1 1 d . . . . .
O1 O 0.88156(12) 0.54146(15) -0.0684(3) 0.0563(9) Uani 1 1 d . . . . .
O3 O 0.80613(17) 0.45081(13) 0.0137(3) 0.0585(9) Uani 1 1 d D . . . .
H3A H 0.787080 0.459063 -0.055060 0.088 Uiso 1 1 calc R U . . .
N1 N 0.90127(15) 0.55499(15) 0.2178(3) 0.0418(8) Uani 1 1 d . . . . .
C10 C 0.84770(18) 0.50819(19) 0.4046(4) 0.0399(10) Uani 1 1 d . . . . .
C6 C 0.93451(18) 0.5580(2) -0.0812(4) 0.0452(11) Uani 1 1 d . . . . .
C8 C 0.8920(2) 0.55322(19) 0.3697(4) 0.0477(11) Uani 1 1 d . . . . .
H8 H 0.928302 0.541640 0.412986 0.057 Uiso 1 1 calc R U . . .
C4 C 0.97049(18) 0.5708(2) 0.0312(4) 0.0486(11) Uani 1 1 d . . . . .
C7 C 0.9511(2) 0.5679(2) 0.1753(5) 0.0528(12) Uani 1 1 d . . . . .
H7 H 0.978319 0.576381 0.242975 0.063 Uiso 1 1 calc R U . . .
C5 C 0.95797(19) 0.5631(2) -0.2163(5) 0.0570(13) Uani 1 1 d . . . . .
H5 H 0.935040 0.555012 -0.292870 0.068 Uiso 1 1 calc R U . . .
C3 C 1.0274(2) 0.5863(3) 0.0051(6) 0.0717(16) Uani 1 1 d . . . . .
H3 H 1.051604 0.593397 0.080069 0.086 Uiso 1 1 calc R U . . .
C1 C 1.0131(2) 0.5797(2) -0.2360(6) 0.0659(15) Uani 1 1 d . . . . .
C2 C 1.0491(2) 0.5916(3) -0.1270(7) 0.0793(17) Uani 1 1 d . . . . .
H2 H 1.086983 0.602892 -0.141901 0.095 Uiso 1 1 calc R U . . .
C9 C 0.8758(3) 0.6112(2) 0.4277(5) 0.0727(16) Uani 1 1 d . . . . .
H9A H 0.870218 0.608100 0.526159 0.109 Uiso 1 1 calc R U . . .
H9B H 0.906024 0.638216 0.409084 0.109 Uiso 1 1 calc R U . . .
H9C H 0.840881 0.624179 0.384941 0.109 Uiso 1 1 calc R U . . .
H3B H 0.801(2) 0.4182(8) 0.051(4) 0.077(18) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 2.187(2) . ?
Zn1 O2 2.018(3) 6_544 ?
Zn1 O1 1.998(3) . ?
Zn1 O3 2.005(3) . ?
Zn1 N1 2.028(3) . ?
Cl1 C1 1.743(5) . ?
O2 C10 1.299(5) . ?
O4 C10 1.216(5) . ?
O1 C6 1.296(5) . ?
O3 H3A 0.8200 . ?
O3 H3B 0.8500(11) . ?
N1 C8 1.479(5) . ?
N1 C7 1.266(5) . ?
C10 C8 1.508(6) . ?
C6 C4 1.401(6) . ?
C6 C5 1.416(6) . ?
C8 H8 0.9800 . ?
C8 C9 1.508(7) . ?
C4 C7 1.462(6) . ?
C4 C3 1.396(6) . ?
C7 H7 0.9300 . ?
C5 H5 0.9300 . ?
C5 C1 1.353(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.375(7) . ?
C1 C2 1.372(8) . ?
C2 H2 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O2 113.93(12) 6_544 . ?
O2 Zn1 N1 118.42(12) 6_544 . ?
O1 Zn1 O2 94.29(11) . 6_544 ?
O1 Zn1 O2 151.70(11) . . ?
O1 Zn1 O3 91.01(14) . . ?
O1 Zn1 N1 88.68(13) . . ?
O3 Zn1 O2 87.07(10) . . ?
O3 Zn1 O2 98.28(13) . 6_544 ?
O3 Zn1 N1 143.22(14) . . ?
N1 Zn1 O2 76.46(11) . . ?
Zn1 O2 Zn1 128.80(12) 8_454 . ?
C10 O2 Zn1 113.2(2) . . ?
C10 O2 Zn1 116.4(2) . 8_454 ?
C6 O1 Zn1 130.3(3) . . ?
Zn1 O3 H3A 109.5 . . ?
Zn1 O3 H3B 128(3) . . ?
H3A O3 H3B 118.5 . . ?
C8 N1 Zn1 115.3(3) . . ?
C7 N1 Zn1 126.4(3) . . ?
C7 N1 C8 117.4(4) . . ?
O2 C10 C8 117.1(3) . . ?
O4 C10 O2 123.5(4) . . ?
O4 C10 C8 119.4(4) . . ?
O1 C6 C4 123.8(4) . . ?
O1 C6 C5 118.6(4) . . ?
C4 C6 C5 117.5(4) . . ?
N1 C8 C10 109.8(3) . . ?
N1 C8 H8 107.6 . . ?
N1 C8 C9 112.2(4) . . ?
C10 C8 H8 107.6 . . ?
C10 C8 C9 111.6(4) . . ?
C9 C8 H8 107.6 . . ?
C6 C4 C7 122.7(4) . . ?
C3 C4 C6 118.9(4) . . ?
C3 C4 C7 118.4(4) . . ?
N1 C7 C4 126.9(4) . . ?
N1 C7 H7 116.5 . . ?
C4 C7 H7 116.5 . . ?
C6 C5 H5 119.4 . . ?
C1 C5 C6 121.2(5) . . ?
C1 C5 H5 119.4 . . ?
C4 C3 H3 118.7 . . ?
C2 C3 C4 122.6(5) . . ?
C2 C3 H3 118.7 . . ?
C5 C1 Cl1 119.7(4) . . ?
C5 C1 C2 121.9(5) . . ?
C2 C1 Cl1 118.4(4) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 C3 117.8(5) . . ?
C1 C2 H2 121.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

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
O3 H3A O4 0.82 2.13 2.789(4) 136.8 8_453 yes
C9 H9C Cl1 0.96 2.99 3.616(5) 123.7 10_675 yes
C9 H9C O4 0.96 2.50 3.303(7) 140.9 6_544 yes
O3 H3B O1 0.8500(11) 1.721(16) 2.531(4) 159(4) 8_454 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O2 C10 O4 -3.7(6) 8_454 . . . ?
Zn1 O2 C10 O4 163.1(4) . . . . ?
Zn1 O2 C10 C8 173.6(3) 8_454 . . . ?
Zn1 O2 C10 C8 -19.6(5) . . . . ?
Zn1 O1 C6 C4 -5.3(7) . . . . ?
Zn1 O1 C6 C5 174.2(3) . . . . ?
Zn1 N1 C8 C10 22.0(5) . . . . ?
Zn1 N1 C8 C9 -102.8(4) . . . . ?
Zn1 N1 C7 C4 9.8(7) . . . . ?
Cl1 C1 C2 C3 179.3(5) . . . . ?
O2 C10 C8 N1 -0.3(6) . . . . ?
O2 C10 C8 C9 124.9(4) . . . . ?
O4 C10 C8 N1 177.1(4) . . . . ?
O4 C10 C8 C9 -57.7(6) . . . . ?
O1 C6 C4 C7 -1.4(7) . . . . ?
O1 C6 C4 C3 177.8(5) . . . . ?
O1 C6 C5 C1 -179.4(5) . . . . ?
C6 C4 C7 N1 -1.2(8) . . . . ?
C6 C4 C3 C2 2.4(9) . . . . ?
C6 C5 C1 Cl1 -178.6(4) . . . . ?
C6 C5 C1 C2 0.7(8) . . . . ?
C8 N1 C7 C4 178.3(4) . . . . ?
C4 C6 C5 C1 0.1(7) . . . . ?
C4 C3 C2 C1 -1.5(10) . . . . ?
C7 N1 C8 C10 -147.8(4) . . . . ?
C7 N1 C8 C9 87.4(5) . . . . ?
C7 C4 C3 C2 -178.3(5) . . . . ?
C5 C6 C4 C7 179.1(4) . . . . ?
C5 C6 C4 C3 -1.6(7) . . . . ?
C5 C1 C2 C3 -0.1(9) . . . . ?
C3 C4 C7 N1 179.5(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.250 0.374 215.1 4.0 ?
2 0.000 0.750 -0.294 215.1 4.0 ?
3 0.500 0.250 -0.755 215.1 4.0 ?
4 0.500 0.750 -0.703 215.1 4.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2132337'
loop_
_audit_author_name
_audit_author_address
LiYan
;Beijing institute of technology
China
;
_audit_update_record             
;
2022-04-29 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 Cl2 N4 O6 Zn2'
_chemical_formula_sum            'C30 H24 Cl2 N4 O6 Zn2'
_chemical_formula_weight         738.17
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   15.9066(13)
_cell_length_b                   13.5695(11)
_cell_length_c                   15.9528(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.606(7)
_cell_angle_gamma                90
_cell_volume                     3443.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5237
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.593
_cell_measurement_theta_min      2.554
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.647
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7961
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1288
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16613
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.742
_diffrn_reflns_theta_max         24.742
_diffrn_reflns_theta_min         1.798
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                4925
_reflns_number_total             5903
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5903
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1195
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.99(2)
 0.01(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C22(H22), C8(H8)
3.b Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C10(H10A,H10B,H10C)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C14(H14), C7(H7), C15(H15), C3(H3), C21(H21), C12(H12), C27(H27),
 C4(H4), C26(H26), C16(H16), C29(H29), C18(H18), C19(H19), C11(H11), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.61522(6) 0.95215(6) 0.32941(6) 0.0310(3) Uani 1 1 d . . . . .
Zn2 Zn 0.32272(5) 1.01960(7) 0.38299(5) 0.0323(3) Uani 1 1 d . . . . .
Cl1 Cl 1.01974(14) 1.0103(2) 0.17747(16) 0.0624(7) Uani 1 1 d . . . . .
Cl2 Cl 0.82160(19) 0.9800(3) 1.02728(15) 0.0804(10) Uani 1 1 d . . . . .
O2 O 0.4904(3) 0.9970(4) 0.3585(3) 0.0365(14) Uani 1 1 d . . . . .
O5 O 0.6499(3) 0.9715(4) 0.4935(3) 0.0362(14) Uani 1 1 d . . . . .
O1 O 0.7376(3) 0.9390(5) 0.3012(4) 0.0412(14) Uani 1 1 d . . . . .
O4 O 0.7015(4) 1.0356(5) 0.7389(3) 0.0487(16) Uani 1 1 d . . . . .
O3 O 0.4128(3) 1.1228(4) 0.3913(4) 0.0405(14) Uani 1 1 d . . . . .
O6 O 0.6219(3) 0.8415(4) 0.4139(3) 0.0369(13) Uani 1 1 d . . . . .
N2 N 0.5702(4) 0.9019(5) 0.2104(4) 0.0342(16) Uani 1 1 d . . . . .
N4 N 0.2080(4) 1.0790(6) 0.4241(4) 0.0380(17) Uani 1 1 d . . . . .
N1 N 0.6272(4) 1.1037(5) 0.3344(5) 0.0341(18) Uani 1 1 d . . . . .
C1 C 0.8682(5) 0.9821(6) 0.2450(5) 0.038(2) Uani 1 1 d . . . . .
H1 H 0.886739 0.917397 0.250589 0.045 Uiso 1 1 calc R U . . .
N3 N 0.6893(5) 0.8700(6) 0.6286(4) 0.0395(19) Uani 1 1 d . . . . .
C24 C 0.7337(5) 0.9701(7) 0.7901(5) 0.042(2) Uani 1 1 d . . . . .
C6 C 0.7860(4) 1.0073(6) 0.2726(4) 0.0298(17) Uani 1 1 d . . . . .
C28 C 0.0454(5) 1.1055(7) 0.4831(5) 0.037(2) Uani 1 1 d . . . . .
C13 C 0.5138(5) 0.8790(7) 0.0449(5) 0.037(2) Uani 1 1 d . . . . .
C14 C 0.4619(6) 0.8749(8) 0.1119(5) 0.049(3) Uani 1 1 d . . . . .
H14 H 0.404891 0.863578 0.102960 0.058 Uiso 1 1 calc R U . . .
C9 C 0.4796(5) 1.0848(6) 0.3736(5) 0.035(2) Uani 1 1 d . . . . .
C7 C 0.6877(5) 1.1500(6) 0.3009(5) 0.039(2) Uani 1 1 d . . . . .
H7 H 0.682046 1.218189 0.298341 0.047 Uiso 1 1 calc R U . . .
C15 C 0.4910(6) 0.8867(8) 0.1917(5) 0.051(3) Uani 1 1 d . . . . .
H15 H 0.452656 0.883942 0.235261 0.061 Uiso 1 1 calc R U . . .
C3 C 0.8979(5) 1.1460(7) 0.2009(6) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.934165 1.190198 0.175243 0.059 Uiso 1 1 calc R U . . .
C21 C 0.7241(5) 0.8259(7) 0.6916(5) 0.042(2) Uani 1 1 d . . . . .
H21 H 0.736251 0.759308 0.685096 0.050 Uiso 1 1 calc R U . . .
C2 C 0.9195(5) 1.0498(7) 0.2112(5) 0.044(2) Uani 1 1 d . . . . .
C12 C 0.6001(6) 0.8874(9) 0.0624(5) 0.056(3) Uani 1 1 d . . . . .
H12 H 0.639324 0.884005 0.019630 0.068 Uiso 1 1 calc R U . . .
C5 C 0.7649(5) 1.1099(6) 0.2662(5) 0.037(2) Uani 1 1 d . . . . .
C27 C 0.1136(6) 1.1088(9) 0.5347(6) 0.056(3) Uani 1 1 d . . . . .
H27 H 0.106316 1.123707 0.591105 0.067 Uiso 1 1 calc R U . . .
C4 C 0.8212(6) 1.1755(7) 0.2294(6) 0.054(3) Uani 1 1 d . . . . .
H4 H 0.805998 1.241412 0.224187 0.064 Uiso 1 1 calc R U . . .
C26 C 0.1898(6) 1.0915(8) 0.5071(6) 0.055(3) Uani 1 1 d . . . . .
H26 H 0.233605 1.087626 0.545943 0.066 Uiso 1 1 calc R U . . .
C16 C 0.7557(5) 1.0028(8) 0.8726(5) 0.050(2) Uani 1 1 d . . . . .
H16 H 0.745846 1.067606 0.888634 0.059 Uiso 1 1 calc R U . . .
C29 C 0.0605(5) 1.0975(10) 0.4009(6) 0.068(4) Uani 1 1 d . . . . .
H29 H 0.016681 1.102663 0.362087 0.081 Uiso 1 1 calc R U . . .
C23 C 0.5900(6) 0.7437(8) 0.5768(6) 0.057(3) Uani 1 1 d . . . . .
H23A H 0.574637 0.704360 0.529019 0.085 Uiso 1 1 calc R U . . .
H23B H 0.605028 0.701314 0.622785 0.085 Uiso 1 1 calc R U . . .
H23C H 0.543383 0.784380 0.592352 0.085 Uiso 1 1 calc R U . . .
C22 C 0.6667(5) 0.8104(7) 0.5544(5) 0.040(2) Uani 1 1 d . . . . .
H22 H 0.714573 0.769364 0.538052 0.048 Uiso 1 1 calc R U . . .
C25 C 0.6434(5) 0.8813(7) 0.4831(5) 0.037(2) Uani 1 1 d . . . . .
C18 C 0.8051(7) 0.8387(9) 0.9106(6) 0.061(3) Uani 1 1 d . . . . .
H18 H 0.827309 0.795321 0.950186 0.073 Uiso 1 1 calc R U . . .
C17 C 0.7925(5) 0.9357(9) 0.9291(5) 0.054(3) Uani 1 1 d . . . . .
C19 C 0.7837(7) 0.8072(8) 0.8308(6) 0.058(3) Uani 1 1 d . . . . .
H19 H 0.794700 0.742181 0.816294 0.069 Uiso 1 1 calc R U . . .
C20 C 0.7458(6) 0.8696(7) 0.7704(5) 0.042(2) Uani 1 1 d . . . . .
C11 C 0.6261(6) 0.9011(9) 0.1466(6) 0.057(3) Uani 1 1 d . . . . .
H11 H 0.682931 0.909867 0.158674 0.069 Uiso 1 1 calc R U . . .
C30 C 0.1430(6) 1.0814(10) 0.3740(6) 0.067(3) Uani 1 1 d . . . . .
H30 H 0.151715 1.071908 0.317004 0.080 Uiso 1 1 calc R U . . .
C8 C 0.5614(6) 1.1517(7) 0.3765(7) 0.058(3) Uani 1 1 d . . . . .
H8 H 0.578991 1.150057 0.435512 0.070 Uiso 1 1 calc R U . . .
C10 C 0.5445(9) 1.2553(9) 0.3606(10) 0.114(6) Uani 1 1 d . . . . .
H10A H 0.498071 1.276394 0.394037 0.171 Uiso 1 1 calc R U . . .
H10B H 0.593426 1.293446 0.374856 0.171 Uiso 1 1 calc R U . . .
H10C H 0.530960 1.264402 0.302311 0.171 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 O2 2.132(5) . ?
Zn1 O1 2.010(5) . ?
Zn1 O6 2.019(6) . ?
Zn1 N2 2.134(7) . ?
Zn1 N1 2.066(7) . ?
Zn2 O5 2.117(5) 2_656 ?
Zn2 O4 1.990(5) 2_656 ?
Zn2 O3 2.006(6) . ?
Zn2 N4 2.106(6) . ?
Zn2 N3 2.047(8) 2_656 ?
Cl1 C2 1.772(9) . ?
Cl2 C17 1.735(9) . ?
O2 C9 1.229(10) . ?
O5 C25 1.240(11) . ?
O1 C6 1.292(9) . ?
O4 C24 1.308(10) . ?
O3 C9 1.217(10) . ?
O6 C25 1.272(10) . ?
N2 C15 1.308(11) . ?
N2 C11 1.358(11) . ?
N4 C26 1.369(10) . ?
N4 C30 1.300(10) . ?
N1 C7 1.272(11) . ?
N1 C8 1.410(11) . ?
C1 H1 0.9300 . ?
C1 C6 1.425(10) . ?
C1 C2 1.346(11) . ?
N3 C21 1.289(11) . ?
N3 C22 1.475(11) . ?
C24 C16 1.428(11) . ?
C24 C20 1.413(14) . ?
C6 C5 1.434(13) . ?
C28 C28 1.547(16) 2_556 ?
C28 C27 1.356(11) . ?
C28 C29 1.339(11) . ?
C13 C13 1.496(16) 2_655 ?
C13 C14 1.359(11) . ?
C13 C12 1.402(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.359(12) . ?
C9 C8 1.586(12) . ?
C7 H7 0.9300 . ?
C7 C5 1.458(12) . ?
C15 H15 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.358(13) . ?
C3 C4 1.367(12) . ?
C21 H21 0.9300 . ?
C21 C20 1.429(12) . ?
C12 H12 0.9300 . ?
C12 C11 1.414(12) . ?
C5 C4 1.397(12) . ?
C27 H27 0.9300 . ?
C27 C26 1.315(13) . ?
C4 H4 0.9300 . ?
C26 H26 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.404(14) . ?
C29 H29 0.9300 . ?
C29 C30 1.402(13) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C22 1.563(12) . ?
C22 H22 0.9800 . ?
C22 C25 1.533(12) . ?
C18 H18 0.9300 . ?
C18 C17 1.365(16) . ?
C18 C19 1.381(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.413(13) . ?
C11 H11 0.9300 . ?
C30 H30 0.9300 . ?
C8 H8 0.9800 . ?
C8 C10 1.452(16) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 N2 88.9(2) . . ?
O1 Zn1 O2 168.5(2) . . ?
O1 Zn1 O6 92.3(2) . . ?
O1 Zn1 N2 95.1(2) . . ?
O1 Zn1 N1 90.5(3) . . ?
O6 Zn1 O2 96.3(2) . . ?
O6 Zn1 N2 111.8(2) . . ?
O6 Zn1 N1 135.2(3) . . ?
N1 Zn1 O2 78.1(2) . . ?
N1 Zn1 N2 112.5(3) . . ?
O4 Zn2 O5 168.2(2) 2_656 2_656 ?
O4 Zn2 O3 96.8(2) 2_656 . ?
O4 Zn2 N4 95.9(3) 2_656 . ?
O4 Zn2 N3 90.1(3) 2_656 2_656 ?
O3 Zn2 O5 90.8(2) . 2_656 ?
O3 Zn2 N4 109.5(3) . . ?
O3 Zn2 N3 139.8(3) . 2_656 ?
N4 Zn2 O5 89.9(2) . 2_656 ?
N3 Zn2 O5 78.2(2) 2_656 2_656 ?
N3 Zn2 N4 109.1(3) 2_656 . ?
C9 O2 Zn1 116.8(5) . . ?
C25 O5 Zn2 116.5(5) . 2_656 ?
C6 O1 Zn1 126.7(5) . . ?
C24 O4 Zn2 127.4(6) . 2_656 ?
C9 O3 Zn2 108.4(5) . . ?
C25 O6 Zn1 106.0(5) . . ?
C15 N2 Zn1 124.4(6) . . ?
C15 N2 C11 117.7(7) . . ?
C11 N2 Zn1 116.9(6) . . ?
C26 N4 Zn2 122.8(6) . . ?
C30 N4 Zn2 120.3(6) . . ?
C30 N4 C26 114.6(8) . . ?
C7 N1 Zn1 123.1(6) . . ?
C7 N1 C8 122.7(8) . . ?
C8 N1 Zn1 114.2(5) . . ?
C6 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C2 C1 C6 121.4(8) . . ?
C21 N3 Zn2 124.7(7) . 2_656 ?
C21 N3 C22 118.0(8) . . ?
C22 N3 Zn2 116.7(5) . 2_656 ?
O4 C24 C16 117.1(8) . . ?
O4 C24 C20 124.7(8) . . ?
C20 C24 C16 118.2(8) . . ?
O1 C6 C1 119.2(8) . . ?
O1 C6 C5 125.6(7) . . ?
C1 C6 C5 115.2(7) . . ?
C27 C28 C28 122.1(10) . 2_556 ?
C29 C28 C28 121.3(9) . 2_556 ?
C29 C28 C27 116.5(8) . . ?
C14 C13 C13 125.4(9) . 2_655 ?
C14 C13 C12 116.7(8) . . ?
C12 C13 C13 117.9(9) . 2_655 ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.9(8) . . ?
C15 C14 H14 119.1 . . ?
O2 C9 C8 116.4(7) . . ?
O3 C9 O2 125.4(8) . . ?
O3 C9 C8 118.0(8) . . ?
N1 C7 H7 115.9 . . ?
N1 C7 C5 128.2(8) . . ?
C5 C7 H7 115.9 . . ?
N2 C15 C14 123.3(8) . . ?
N2 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C2 C3 H3 121.1 . . ?
C2 C3 C4 117.8(8) . . ?
C4 C3 H3 121.1 . . ?
N3 C21 H21 116.9 . . ?
N3 C21 C20 126.2(9) . . ?
C20 C21 H21 116.9 . . ?
C1 C2 Cl1 117.8(7) . . ?
C1 C2 C3 123.5(8) . . ?
C3 C2 Cl1 118.7(7) . . ?
C13 C12 H12 120.8 . . ?
C13 C12 C11 118.3(8) . . ?
C11 C12 H12 120.8 . . ?
C6 C5 C7 122.2(7) . . ?
C4 C5 C6 119.9(8) . . ?
C4 C5 C7 117.9(8) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 C28 121.6(9) . . ?
C26 C27 H27 119.2 . . ?
C3 C4 C5 122.1(9) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
N4 C26 H26 118.2 . . ?
C27 C26 N4 123.5(8) . . ?
C27 C26 H26 118.2 . . ?
C24 C16 H16 120.4 . . ?
C17 C16 C24 119.1(10) . . ?
C17 C16 H16 120.4 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.4(8) . . ?
C30 C29 H29 120.3 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
N3 C22 C23 108.5(7) . . ?
N3 C22 H22 110.0 . . ?
N3 C22 C25 107.8(7) . . ?
C23 C22 H22 110.0 . . ?
C25 C22 C23 110.4(7) . . ?
C25 C22 H22 110.0 . . ?
O5 C25 O6 123.8(8) . . ?
O5 C25 C22 120.1(8) . . ?
O6 C25 C22 116.0(8) . . ?
C17 C18 H18 121.2 . . ?
C17 C18 C19 117.5(9) . . ?
C19 C18 H18 121.2 . . ?
C16 C17 Cl2 117.4(9) . . ?
C18 C17 Cl2 119.4(8) . . ?
C18 C17 C16 123.2(9) . . ?
C18 C19 H19 118.5 . . ?
C18 C19 C20 122.9(10) . . ?
C20 C19 H19 118.5 . . ?
C24 C20 C21 124.3(8) . . ?
C19 C20 C24 118.9(8) . . ?
C19 C20 C21 116.7(9) . . ?
N2 C11 C12 121.7(8) . . ?
N2 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
N4 C30 C29 123.8(8) . . ?
N4 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
N1 C8 C9 109.5(7) . . ?
N1 C8 H8 103.9 . . ?
N1 C8 C10 120.0(10) . . ?
C9 C8 H8 103.9 . . ?
C10 C8 C9 113.5(10) . . ?
C10 C8 H8 103.9 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

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
C15 H15 O2 0.93 2.56 3.052(11) 113.5 . yes
C3 H3 O6 0.93 2.65 3.238(11) 122.0 4_655 yes
C26 H26 O5 0.93 2.52 3.026(11) 114.7 2_656 yes
C11 H11 O1 0.93 2.46 3.065(11) 123.1 . yes
C30 H30 O4 0.93 2.56 3.138(12) 121.0 2_656 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O2 C9 O3 180.0(6) . . . . ?
Zn1 O2 C9 C8 -4.7(10) . . . . ?
Zn1 O1 C6 C1 -171.4(5) . . . . ?
Zn1 O1 C6 C5 9.2(10) . . . . ?
Zn1 O6 C25 O5 6.0(10) . . . . ?
Zn1 O6 C25 C22 -170.4(6) . . . . ?
Zn1 N2 C15 C14 165.8(8) . . . . ?
Zn1 N2 C11 C12 -167.9(8) . . . . ?
Zn1 N1 C7 C5 -10.8(13) . . . . ?
Zn1 N1 C8 C9 -24.4(10) . . . . ?
Zn1 N1 C8 C10 -158.4(10) . . . . ?
Zn2 O5 C25 O6 175.3(6) 2_656 . . . ?
Zn2 O5 C25 C22 -8.4(10) 2_656 . . . ?
Zn2 O4 C24 C16 171.8(6) 2_656 . . . ?
Zn2 O4 C24 C20 -10.1(12) 2_656 . . . ?
Zn2 O3 C9 O2 -4.1(11) . . . . ?
Zn2 O3 C9 C8 -179.4(6) . . . . ?
Zn2 N4 C26 C27 -165.4(9) . . . . ?
Zn2 N4 C30 C29 164.5(10) . . . . ?
Zn2 N3 C21 C20 12.7(13) 2_656 . . . ?
Zn2 N3 C22 C23 -116.6(7) 2_656 . . . ?
Zn2 N3 C22 C25 3.0(8) 2_656 . . . ?
O2 C9 C8 N1 19.2(12) . . . . ?
O2 C9 C8 C10 156.4(11) . . . . ?
O1 C6 C5 C7 7.0(12) . . . . ?
O1 C6 C5 C4 -176.2(8) . . . . ?
O4 C24 C16 C17 -178.4(8) . . . . ?
O4 C24 C20 C21 -0.2(14) . . . . ?
O4 C24 C20 C19 178.1(9) . . . . ?
O3 C9 C8 N1 -165.0(8) . . . . ?
O3 C9 C8 C10 -27.8(14) . . . . ?
N1 C7 C5 C6 -5.8(14) . . . . ?
N1 C7 C5 C4 177.4(9) . . . . ?
C1 C6 C5 C7 -172.3(7) . . . . ?
C1 C6 C5 C4 4.4(11) . . . . ?
N3 C21 C20 C24 -1.6(15) . . . . ?
N3 C21 C20 C19 -180.0(8) . . . . ?
N3 C22 C25 O5 3.7(11) . . . . ?
N3 C22 C25 O6 -179.8(7) . . . . ?
C24 C16 C17 Cl2 177.8(6) . . . . ?
C24 C16 C17 C18 -3.1(15) . . . . ?
C6 C1 C2 Cl1 -179.0(6) . . . . ?
C6 C1 C2 C3 0.2(14) . . . . ?
C6 C5 C4 C3 -1.9(14) . . . . ?
C28 C28 C27 C26 167.9(8) 2_556 . . . ?
C28 C28 C29 C30 -169.5(9) 2_556 . . . ?
C28 C27 C26 N4 6.9(18) . . . . ?
C28 C29 C30 N4 -4(2) . . . . ?
C13 C13 C14 C15 -172.2(7) 2_655 . . . ?
C13 C13 C12 C11 171.4(7) 2_655 . . . ?
C13 C14 C15 N2 -0.7(17) . . . . ?
C13 C12 C11 N2 3.0(16) . . . . ?
C14 C13 C12 C11 -6.4(15) . . . . ?
C7 N1 C8 C9 154.3(8) . . . . ?
C7 N1 C8 C10 20.3(17) . . . . ?
C7 C5 C4 C3 175.0(9) . . . . ?
C15 N2 C11 C12 1.8(15) . . . . ?
C21 N3 C22 C23 71.5(10) . . . . ?
C21 N3 C22 C25 -168.9(7) . . . . ?
C2 C1 C6 O1 176.9(7) . . . . ?
C2 C1 C6 C5 -3.7(11) . . . . ?
C2 C3 C4 C5 -1.6(16) . . . . ?
C12 C13 C14 C15 5.5(16) . . . . ?
C27 C28 C29 C30 7.6(18) . . . . ?
C4 C3 C2 Cl1 -178.3(7) . . . . ?
C4 C3 C2 C1 2.5(15) . . . . ?
C26 N4 C30 C29 1.3(18) . . . . ?
C16 C24 C20 C21 177.8(8) . . . . ?
C16 C24 C20 C19 -3.8(13) . . . . ?
C29 C28 C27 C26 -9.1(17) . . . . ?
C23 C22 C25 O5 122.1(9) . . . . ?
C23 C22 C25 O6 -61.4(10) . . . . ?
C22 N3 C21 C20 -176.1(8) . . . . ?
C18 C19 C20 C24 4.0(15) . . . . ?
C18 C19 C20 C21 -177.6(9) . . . . ?
C17 C18 C19 C20 -3.4(16) . . . . ?
C19 C18 C17 Cl2 -177.9(7) . . . . ?
C19 C18 C17 C16 3.0(16) . . . . ?
C20 C24 C16 C17 3.4(12) . . . . ?
C11 N2 C15 C14 -3.1(16) . . . . ?
C30 N4 C26 C27 -2.7(16) . . . . ?
C8 N1 C7 C5 170.6(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.094 0.000 10.1 0.0 ?
2 0.000 0.738 0.500 325.0 24.9 ?
3 0.500 0.238 0.000 325.0 24.9 ?
4 0.500 0.406 0.500 10.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.99(2)
2 0.01(2)

