# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_MeCN
_database_code_depnum_ccdc_archive 'CCDC 1889976'
loop_
_audit_author_name
_audit_author_address
'Soomin Hyun'
;Pusan National University
South Korea
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'bis-bis(isoquinolin-5-yl)-isophthalate-tetraiodo-di-zinc(ii) acetonitrile solvate solvate solvate tetrahydrofuran solvate solvate solvate'
_chemical_name_common            ?
_chemical_melting_point          617.7
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61.80 H48.10 I4 N7.50 O8.70 Zn2'
_chemical_formula_weight         1673.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0021 0.0012 '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 0.0044 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0047 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3261 1.1614 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.6366 1.4692 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_H-M_alt        'P m m n'
_space_group_name_Hall           '-P 2ab 2a'

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

_cell_length_a                   17.865(4)
_cell_length_b                   24.913(5)
_cell_length_c                   7.4000(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3293.5(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    90887
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      33.548

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             1626
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.904
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.630
_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            27994
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.021
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4357
_reflns_number_gt                4288
_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    SHELXS
_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)+(0.0876P)²+4.9180P] 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         4357
_refine_ls_number_parameters     271
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1312
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.076
_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 0.250000 0.45159(2) 0.26433(5) 0.01414(12) Uani 1 2 d S T P . .
I2 I 0.250000 0.45304(2) -0.07889(3) 0.02469(12) Uani 1 2 d S T P . .
I3 I 0.250000 0.36094(2) 0.42175(3) 0.02153(11) Uani 1 2 d S T P . .
N4 N 0.33502(11) 0.50184(8) 0.3489(3) 0.0163(4) Uani 1 1 d . . . . .
C5 C 0.36773(14) 0.49588(9) 0.5081(3) 0.0153(4) Uani 1 1 d . . . . .
H5 H 0.354632 0.465684 0.579782 0.018 Uiso 1 1 calc R U . . .
C6 C 0.42138(15) 0.53252(10) 0.5764(3) 0.0143(5) Uani 1 1 d . . . . .
C7 C 0.45373(15) 0.52538(10) 0.7495(3) 0.0180(5) Uani 1 1 d . . . . .
H7 H 0.439185 0.495895 0.822967 0.022 Uiso 1 1 calc R U . . .
C8 C 0.50605(16) 0.56121(10) 0.8104(3) 0.0210(5) Uani 1 1 d . . . . .
H8 H 0.527465 0.556737 0.926917 0.025 Uiso 1 1 calc R U . . .
C9 C 0.52849(16) 0.60499(10) 0.7004(3) 0.0199(5) Uani 1 1 d . . . . .
H9 H 0.565468 0.629367 0.742512 0.024 Uiso 1 1 calc R U . . .
C10 C 0.49689(14) 0.61212(9) 0.5337(3) 0.0159(4) Uani 1 1 d . . . . .
C11 C 0.44150(14) 0.57705(9) 0.4662(3) 0.0153(4) Uani 1 1 d . . . . .
C12 C 0.40482(14) 0.58297(10) 0.2977(3) 0.0175(5) Uani 1 1 d . . . . .
H12 H 0.415876 0.612714 0.221898 0.021 Uiso 1 1 calc R U . . .
C13 C 0.35361(15) 0.54566(10) 0.2453(3) 0.0189(5) Uani 1 1 d . . . . .
H13 H 0.329568 0.550103 0.131765 0.023 Uiso 1 1 calc R U . . .
O14 O 0.51791(11) 0.65762(7) 0.4353(2) 0.0180(4) Uani 1 1 d . . . . .
C15 C 0.55960(14) 0.64974(10) 0.2821(3) 0.0162(4) Uani 1 1 d . . . . .
O16 O 0.57339(11) 0.60608(7) 0.2217(3) 0.0211(4) Uani 1 1 d . . . . .
C17 C 0.55969(19) 0.750000 0.2778(4) 0.0149(6) Uani 1 2 d S T P . .
H17 H 0.528023 0.750000 0.380920 0.018 Uiso 1 2 calc R U P . .
C18 C 0.58291(14) 0.70177(9) 0.2021(3) 0.0155(4) Uani 1 1 d . . . . .
C19 C 0.62930(15) 0.70161(11) 0.0507(3) 0.0193(5) Uani 1 1 d . . . . .
H19 H 0.645578 0.668537 0.000315 0.023 Uiso 1 1 calc R U . . .
C20 C 0.6518(2) 0.750000 -0.0267(5) 0.0226(7) Uani 1 2 d S T P . .
H20 H 0.682328 0.750000 -0.131772 0.027 Uiso 1 2 calc R U P . .
N1A N 0.3409(7) 0.6433(4) 0.9105(12) 0.057(3) Uani 0.439(7) 1 d . . P A -1
C2A C 0.2969(6) 0.6275(3) 0.8185(12) 0.043(2) Uani 0.439(7) 1 d . . P A -1
C3A C 0.2609(16) 0.6064(5) 0.7056(16) 0.073(7) Uani 0.439(7) 1 d . . P A -1
H3A1 H 0.281513 0.615257 0.586460 0.109 Uiso 0.439(7) 1 calc R U P A -1
H3A2 H 0.209066 0.619011 0.713025 0.109 Uiso 0.439(7) 1 calc R U P A -1
H3A3 H 0.262323 0.567449 0.723271 0.109 Uiso 0.439(7) 1 calc R U P A -1
N4A N 0.3954(8) 0.6781(5) 0.9634(17) 0.081(4) Uani 0.427(8) 1 d . . P B -2
C5A C 0.4217(5) 0.7126(4) 0.8828(12) 0.040(2) Uani 0.427(8) 1 d . . P B -2
C6A C 0.4555(5) 0.7537(16) 0.7787(14) 0.055(5) Uani 0.427(8) 1 d . . P B -2
H6A1 H 0.457217 0.786922 0.849451 0.083 Uiso 0.427(8) 1 calc R U P B -2
H6A2 H 0.426245 0.759612 0.668553 0.083 Uiso 0.427(8) 1 calc R U P B -2
H6A3 H 0.506545 0.742932 0.746232 0.083 Uiso 0.427(8) 1 calc R U P B -2
O1T O 0.251(3) 0.7661(13) 0.213(4) 0.152(13) Uani 0.176(4) 1 d D U P C -3
C2T C 0.304(2) 0.7759(17) 0.357(5) 0.080(11) Uani 0.176(4) 1 d D U P C -3
H2T1 H 0.312403 0.815000 0.370925 0.096 Uiso 0.176(4) 1 calc R U P C -3
H2T2 H 0.352266 0.758601 0.328772 0.096 Uiso 0.176(4) 1 calc R U P C -3
C3T C 0.2718(19) 0.753(3) 0.533(4) 0.102(11) Uani 0.176(4) 1 d D U P C -3
H3T1 H 0.260065 0.781848 0.619138 0.123 Uiso 0.176(4) 1 calc R U P C -3
H3T2 H 0.308099 0.727922 0.589396 0.123 Uiso 0.176(4) 1 calc R U P C -3
C4T C 0.182(3) 0.760(2) 0.316(6) 0.107(17) Uani 0.176(4) 1 d D U P C -3
H4T1 H 0.142815 0.743063 0.240097 0.129 Uiso 0.176(4) 1 calc R U P C -3
H4T2 H 0.163977 0.794775 0.359484 0.129 Uiso 0.176(4) 1 calc R U P C -3
C5T C 0.2005(12) 0.7227(9) 0.478(3) 0.042(5) Uani 0.176(4) 1 d D U P C -3
H5T1 H 0.161457 0.723770 0.572783 0.050 Uiso 0.176(4) 1 calc R U P C -3
H5T2 H 0.210335 0.685196 0.441058 0.050 Uiso 0.176(4) 1 calc R U P C -3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N4 2.065(2) . ?
Zn1 N4 2.065(2) 8_655 ?
Zn1 I2 2.5401(7) . ?
Zn1 I3 2.5411(6) . ?
N4 C5 1.323(3) . ?
N4 C13 1.375(3) . ?
C5 C6 1.417(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.417(3) . ?
C6 C11 1.423(3) . ?
C7 C8 1.369(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.368(3) . ?
C9 H9 0.9500 . ?
C10 O14 1.398(3) . ?
C10 C11 1.411(3) . ?
C11 C12 1.416(3) . ?
C12 C13 1.360(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
O14 C15 1.371(3) . ?
C15 O16 1.201(3) . ?
C15 C18 1.485(3) . ?
C17 C18 1.389(3) 7_575 ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(3) . ?
C19 C20 1.394(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
N1A C2A 1.112(14) . ?
C2A C3A 1.18(2) . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
N4A C5A 1.147(14) . ?
C5A C6A 1.42(3) . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
O1T C4T 1.45(2) . ?
O1T C2T 1.450(19) . ?
C2T C3T 1.530(19) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C5T 1.53(2) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T C5T 1.54(2) . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
C5T H5T1 0.9900 . ?
C5T H5T2 0.9900 . ?

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
N4 Zn1 N4 94.68(12) . 8_655 ?
N4 Zn1 I2 107.11(6) . . ?
N4 Zn1 I2 107.11(6) 8_655 . ?
N4 Zn1 I3 113.57(6) . . ?
N4 Zn1 I3 113.57(6) 8_655 . ?
I2 Zn1 I3 118.101(18) . . ?
C5 N4 C13 118.6(2) . . ?
C5 N4 Zn1 121.75(16) . . ?
C13 N4 Zn1 119.35(17) . . ?
N4 C5 C6 123.0(2) . . ?
N4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C7 121.2(2) . . ?
C5 C6 C11 118.0(2) . . ?
C7 C6 C11 120.9(2) . . ?
C8 C7 C6 119.6(2) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 120.4(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 O14 117.6(2) . . ?
C9 C10 C11 121.9(2) . . ?
O14 C10 C11 120.4(2) . . ?
C10 C11 C12 124.8(2) . . ?
C10 C11 C6 117.2(2) . . ?
C12 C11 C6 118.0(2) . . ?
C13 C12 C11 119.4(2) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 N4 123.1(2) . . ?
C12 C13 H13 118.4 . . ?
N4 C13 H13 118.4 . . ?
C15 O14 C10 117.41(19) . . ?
O16 C15 O14 123.3(2) . . ?
O16 C15 C18 125.8(2) . . ?
O14 C15 C18 110.9(2) . . ?
C18 C17 C18 119.8(3) 7_575 . ?
C18 C17 H17 120.1 7_575 . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 C15 120.7(2) . . ?
C19 C18 C15 119.0(2) . . ?
C18 C19 C20 119.9(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C19 119.7(3) 7_575 . ?
C19 C20 H20 120.1 7_575 . ?
C19 C20 H20 120.1 . . ?
N1A C2A C3A 168.0(16) . . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
N4A C5A C6A 177.7(17) . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C4T O1T C2T 101(3) . . ?
O1T C2T C3T 108(3) . . ?
O1T C2T H2T1 110.0 . . ?
C3T C2T H2T1 110.0 . . ?
O1T C2T H2T2 110.0 . . ?
C3T C2T H2T2 110.0 . . ?
H2T1 C2T H2T2 108.4 . . ?
C2T C3T C5T 106(3) . . ?
C2T C3T H3T1 110.6 . . ?
C5T C3T H3T1 110.6 . . ?
C2T C3T H3T2 110.6 . . ?
C5T C3T H3T2 110.6 . . ?
H3T1 C3T H3T2 108.7 . . ?
O1T C4T C5T 107(3) . . ?
O1T C4T H4T1 110.3 . . ?
C5T C4T H4T1 110.3 . . ?
O1T C4T H4T2 110.3 . . ?
C5T C4T H4T2 110.3 . . ?
H4T1 C4T H4T2 108.5 . . ?
C3T C5T C4T 95(3) . . ?
C3T C5T H5T1 112.7 . . ?
C4T C5T H5T1 112.7 . . ?
C3T C5T H5T2 112.7 . . ?
C4T C5T H5T2 112.7 . . ?
H5T1 C5T H5T2 110.2 . . ?

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
C13 N4 C5 C6 -0.3(4) . . . . ?
Zn1 N4 C5 C6 -174.18(18) . . . . ?
N4 C5 C6 C7 178.4(2) . . . . ?
N4 C5 C6 C11 -1.1(4) . . . . ?
C5 C6 C7 C8 179.2(2) . . . . ?
C11 C6 C7 C8 -1.2(4) . . . . ?
C6 C7 C8 C9 -0.6(4) . . . . ?
C7 C8 C9 C10 1.1(4) . . . . ?
C8 C9 C10 O14 176.4(2) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C9 C10 C11 C12 177.9(2) . . . . ?
O14 C10 C11 C12 2.0(4) . . . . ?
C9 C10 C11 C6 -2.1(4) . . . . ?
O14 C10 C11 C6 -178.1(2) . . . . ?
C5 C6 C11 C10 -177.9(2) . . . . ?
C7 C6 C11 C10 2.6(4) . . . . ?
C5 C6 C11 C12 2.1(4) . . . . ?
C7 C6 C11 C12 -177.5(2) . . . . ?
C10 C11 C12 C13 178.3(2) . . . . ?
C6 C11 C12 C13 -1.6(4) . . . . ?
C11 C12 C13 N4 0.2(4) . . . . ?
C5 N4 C13 C12 0.8(4) . . . . ?
Zn1 N4 C13 C12 174.8(2) . . . . ?
C9 C10 O14 C15 111.6(3) . . . . ?
C11 C10 O14 C15 -72.3(3) . . . . ?
C10 O14 C15 O16 6.2(3) . . . . ?
C10 O14 C15 C18 -175.1(2) . . . . ?
C18 C17 C18 C19 -0.1(5) 7_575 . . . ?
C18 C17 C18 C15 179.20(19) 7_575 . . . ?
O16 C15 C18 C17 175.9(3) . . . . ?
O14 C15 C18 C17 -2.8(3) . . . . ?
O16 C15 C18 C19 -4.8(4) . . . . ?
O14 C15 C18 C19 176.5(2) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C15 C18 C19 C20 179.9(3) . . . . ?
C18 C19 C20 C19 1.7(5) . . . 7_575 ?
C4T O1T C2T C3T 23(5) . . . . ?
O1T C2T C3T C5T 7(6) . . . . ?
C2T O1T C4T C5T -45(5) . . . . ?
C2T C3T C5T C4T -30(5) . . . . ?
O1T C4T C5T C3T 47(5) . . . . ?

_refine_diff_density_max         2.322
_refine_diff_density_min         -2.679
_refine_diff_density_rms         0.193





















_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3CN, C4H8O'
####################################################################### 
# 
# 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_benzene_MI
_database_code_depnum_ccdc_archive 'CCDC 1889977'
loop_
_audit_author_name
_audit_author_address
'Soomin Hyun'
;Pusan National University
South Korea
;
_audit_update_record             
;
2019-04-06 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'bis-bis(isoquinolin-5-yl)-isophthalate-tetraiodo-di-zinc(ii) diiodomethane solvate benzene solvate'
_chemical_name_common            ?
_chemical_melting_point          599.3
_chemical_formula_moiety         
'C52 H32 4(I 1-) N4 O8 2(Zn 2+) 2(CH2I2) 1(C6H6)'
_chemical_formula_sum            'C60 H42 I8 N4 O8 Zn2'
_chemical_formula_weight         2092.91

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'
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           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   17.7316(10)
_cell_length_b                   7.4525(4)
_cell_length_c                   24.9626(15)
_cell_angle_alpha                90
_cell_angle_beta                 93.466(4)
_cell_angle_gamma                90
_cell_volume                     3292.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4339
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.14

_exptl_crystal_description       block
_exptl_crystal_colour            paleyellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_F_000             1956
_exptl_transmission_factor_min   0.431
_exptl_transmission_factor_max   0.493
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.182
_exptl_absorpt_coefficient_mu    4.532
_shelx_estimated_absorpt_T_min   0.431
_shelx_estimated_absorpt_T_max   0.493
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   SADABS
_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            32345
_diffrn_reflns_av_unetI/netI     0.1190
_diffrn_reflns_av_R_equivalents  0.1132
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.150
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8261
_reflns_number_gt                4691
_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 APEXII'
_computing_cell_refinement       'Bruker APEXII'
_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          
;
 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)+(0.1280P)²+61.1762P] 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         8261
_refine_ls_number_parameters     428
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.1752
_refine_ls_R_factor_gt           0.0969
_refine_ls_wR_factor_ref         0.2865
_refine_ls_wR_factor_gt          0.2413
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.017
_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
I1 I 0.25134(7) -0.07350(13) 0.45615(4) 0.0420(3) Uani 1 1 d . . . . .
I2 I 0.23800(6) 0.42319(14) 0.36199(4) 0.0382(3) Uani 1 1 d . . . . .
Zn1 Zn 0.24660(10) 0.2676(2) 0.45229(6) 0.0286(4) Uani 1 1 d . . . . .
O1 O 0.5286(6) 0.4485(13) 0.6597(3) 0.031(2) Uani 1 1 d . . . . .
O2 O 0.5831(6) 0.2311(14) 0.6109(4) 0.038(3) Uani 1 1 d . . . . .
O3 O 0.5692(6) 0.2247(14) 0.8974(4) 0.035(2) Uani 1 1 d . . . . .
O4 O 0.5110(6) 0.4332(13) 0.8433(3) 0.032(2) Uani 1 1 d . . . . .
N1 N 0.3364(6) 0.3575(15) 0.5027(4) 0.025(2) Uani 1 1 d . . . . .
N2 N 0.3360(7) 0.3477(16) 0.9979(4) 0.028(3) Uani 1 1 d . . . . .
C1 C 0.3560(8) 0.2576(18) 0.5472(6) 0.030(3) Uani 1 1 d . . . . .
H1 H 0.330717 0.147241 0.552363 0.036 Uiso 1 1 calc R U . . .
C2 C 0.4118(9) 0.312(2) 0.5850(5) 0.032(3) Uani 1 1 d . . . . .
H2 H 0.424747 0.238815 0.615384 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4493(9) 0.4771(18) 0.5782(5) 0.029(3) Uani 1 1 d . . . . .
C4 C 0.5078(8) 0.5432(18) 0.6124(5) 0.026(3) Uani 1 1 d . . . . .
C5 C 0.5379(9) 0.704(2) 0.6048(6) 0.034(3) Uani 1 1 d . . . . .
H5 H 0.575986 0.746993 0.629983 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5150(10) 0.8134(19) 0.5601(6) 0.040(4) Uani 1 1 d . . . . .
H6 H 0.537909 0.926901 0.554950 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4590(9) 0.7511(18) 0.5245(5) 0.030(3) Uani 1 1 d . . . . .
H7 H 0.443140 0.821807 0.494207 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4249(8) 0.5832(18) 0.5324(5) 0.025(3) Uani 1 1 d . . . . .
C9 C 0.3695(8) 0.5120(18) 0.4953(5) 0.026(3) Uani 1 1 d . . . . .
H9 H 0.355641 0.578712 0.463830 0.031 Uiso 1 1 calc R U . . .
C10 C 0.5677(8) 0.2935(18) 0.6547(5) 0.025(3) Uani 1 1 d . . . . .
C11 C 0.5877(8) 0.2117(19) 0.7074(6) 0.027(3) Uani 1 1 d . . . . .
C12 C 0.6312(9) 0.059(2) 0.7095(6) 0.035(3) Uani 1 1 d . . . . .
H12 H 0.648119 0.008618 0.677314 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6507(10) -0.023(2) 0.7589(6) 0.038(4) Uani 1 1 d . . . . .
H13 H 0.680930 -0.128375 0.760728 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6249(9) 0.053(2) 0.8049(6) 0.034(3) Uani 1 1 d . . . . .
H14 H 0.637298 -0.000682 0.838806 0.041 Uiso 1 1 calc R U . . .
C15 C 0.5814(8) 0.2063(18) 0.8017(5) 0.027(3) Uani 1 1 d . . . . .
C16 C 0.5620(9) 0.286(2) 0.7532(6) 0.033(3) Uani 1 1 d . . . . .
H16 H 0.531427 0.391021 0.751437 0.039 Uiso 1 1 calc R U . . .
C17 C 0.5543(9) 0.286(2) 0.8530(6) 0.034(3) Uani 1 1 d . . . . .
C18 C 0.4896(8) 0.5316(19) 0.8872(6) 0.030(3) Uani 1 1 d . . . . .
C19 C 0.5186(9) 0.701(2) 0.8919(5) 0.037(4) Uani 1 1 d . . . . .
H19 H 0.552749 0.743781 0.867030 0.045 Uiso 1 1 calc R U . . .
C20 C 0.4967(9) 0.8125(19) 0.9350(6) 0.035(3) Uani 1 1 d . . . . .
H20 H 0.516808 0.930274 0.938753 0.042 Uiso 1 1 calc R U . . .
C21 C 0.4475(8) 0.7521(18) 0.9705(5) 0.028(3) Uani 1 1 d . . . . .
H21 H 0.432974 0.827418 0.998754 0.034 Uiso 1 1 calc R U . . .
C22 C 0.4183(8) 0.5778(18) 0.9651(5) 0.025(3) Uani 1 1 d . . . . .
C23 C 0.3658(9) 0.5085(19) 1.0019(5) 0.030(3) Uani 1 1 d . . . . .
H23 H 0.352088 0.583370 1.030491 0.036 Uiso 1 1 calc R U . . .
C24 C 0.3559(9) 0.2411(19) 0.9553(6) 0.034(3) Uani 1 1 d . . . . .
H24 H 0.334749 0.124057 0.952361 0.041 Uiso 1 1 calc R U . . .
C25 C 0.4013(9) 0.291(2) 0.9194(5) 0.032(3) Uani 1 1 d . . . . .
H25 H 0.410914 0.212918 0.890467 0.038 Uiso 1 1 calc R U . . .
C26 C 0.4370(8) 0.4628(18) 0.9232(5) 0.025(3) Uani 1 1 d . . . . .
C27 C 0.2431(12) 0.345(4) 0.6970(8) 0.088(8) Uani 1 1 d D U . . .
H27 H 0.237877 0.337687 0.658926 0.105 Uiso 1 1 calc R U . . .
C28 C 0.3158(10) 0.351(4) 0.7206(8) 0.094(8) Uani 1 1 d D U . . .
H28 H 0.358743 0.356662 0.699688 0.113 Uiso 1 1 calc R U . . .
C29 C 0.3227(12) 0.349(4) 0.7758(8) 0.081(7) Uani 1 1 d D U . . .
H29 H 0.370956 0.349977 0.794534 0.098 Uiso 1 1 calc R U . . .
I1A I 0.2796(3) 0.8149(4) 0.6139(2) 0.0743(16) Uani 0.652(14) 1 d D U P A 1
I2A I 0.4194(4) 0.8522(11) 0.7262(4) 0.111(3) Uani 0.652(14) 1 d D U P A 1
C1A C 0.298(2) 0.835(8) 0.6942(17) 0.092(13) Uani 0.652(14) 1 d D U P A 1
H1A1 H 0.274204 0.729810 0.710777 0.111 Uiso 0.652(14) 1 calc R U P A 1
H1A2 H 0.270843 0.943171 0.706187 0.111 Uiso 0.652(14) 1 calc R U P A 1
I1B I 0.2994(11) 0.840(2) 0.6405(9) 0.092(5) Uani 0.175(11) 1 d D U P B 2
I2B I 0.4173(10) 0.837(3) 0.7662(12) 0.139(8) Uani 0.175(11) 1 d D U P B 2
C1B C 0.324(8) 0.958(18) 0.712(4) 0.12(7) Uani 0.175(11) 1 d D U P B 2
H1B1 H 0.277271 0.958903 0.732049 0.149 Uiso 0.175(11) 1 calc R U P B 2
H1B2 H 0.337273 1.084619 0.705368 0.149 Uiso 0.175(11) 1 calc R U P B 2
I1C I 0.2388(15) 0.818(3) 0.6352(10) 0.149(9) Uani 0.184(12) 1 d D U P C 3
I2C I 0.4142(13) 0.898(3) 0.7148(11) 0.081(5) Uani 0.184(12) 1 d D U P C 3
C1C C 0.304(8) 0.75(3) 0.701(6) 0.19(14) Uani 0.184(12) 1 d D U P C 3
H1C1 H 0.316270 0.616890 0.697565 0.222 Uiso 0.184(12) 1 calc R U P C 3
H1C2 H 0.274586 0.761413 0.732489 0.222 Uiso 0.184(12) 1 calc R U P C 3


_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 2.5448(19) . ?
I2 Zn1 2.5314(19) . ?
Zn1 N2 2.067(12) 2_556 ?
Zn1 N1 2.079(11) . ?
O1 C10 1.357(16) . ?
O1 C4 1.404(15) . ?
O2 C10 1.235(16) . ?
O3 C17 1.213(16) . ?
O4 C17 1.352(18) . ?
O4 C18 1.391(16) . ?
N1 C9 1.311(17) . ?
N1 C1 1.364(18) . ?
N2 C23 1.311(19) . ?
N2 C24 1.389(18) . ?
C1 C2 1.39(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.41(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.39(2) . ?
C3 C8 1.434(18) . ?
C4 C5 1.33(2) . ?
C5 C6 1.42(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.37(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.409(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.41(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.47(2) . ?
C11 C16 1.37(2) . ?
C11 C12 1.38(2) . ?
C12 C13 1.40(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.38(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.38(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(19) . ?
C15 C17 1.52(2) . ?
C16 H16 0.9500 . ?
C18 C19 1.36(2) . ?
C18 C26 1.429(19) . ?
C19 C20 1.43(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.36(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.40(2) . ?
C21 H21 0.9500 . ?
C22 C26 1.408(19) . ?
C22 C23 1.44(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.30(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.43(2) . ?
C25 H25 0.9500 . ?
C27 C28 1.386(10) . ?
C27 C29 1.386(10) 2_556 ?
C27 H27 0.9500 . ?
C28 C29 1.376(10) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
I1A C1A 2.02(4) . ?
I2A C1A 2.26(4) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
I1B C1B 2.02(4) . ?
I2B C1B 2.26(4) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
I1C C1C 2.02(4) . ?
I2C C1C 2.26(4) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?

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
N2 Zn1 N1 95.0(4) 2_556 . ?
N2 Zn1 I2 113.4(3) 2_556 . ?
N1 Zn1 I2 113.2(3) . . ?
N2 Zn1 I1 106.8(3) 2_556 . ?
N1 Zn1 I1 106.1(3) . . ?
I2 Zn1 I1 119.43(7) . . ?
C10 O1 C4 117.5(10) . . ?
C17 O4 C18 117.7(11) . . ?
C9 N1 C1 119.9(12) . . ?
C9 N1 Zn1 122.1(10) . . ?
C1 N1 Zn1 117.8(9) . . ?
C23 N2 C24 117.5(13) . . ?
C23 N2 Zn1 121.0(10) . 2_556 ?
C24 N2 Zn1 121.1(10) . 2_556 ?
N1 C1 C2 122.2(12) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 119.5(12) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 124.8(13) . . ?
C4 C3 C8 118.1(13) . . ?
C2 C3 C8 117.1(13) . . ?
C5 C4 C3 121.4(13) . . ?
C5 C4 O1 119.1(13) . . ?
C3 C4 O1 119.1(12) . . ?
C4 C5 C6 122.1(14) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 118.4(14) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C6 C7 C8 120.6(13) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 122.0(12) . . ?
C7 C8 C3 119.3(13) . . ?
C9 C8 C3 118.6(12) . . ?
N1 C9 C8 122.6(12) . . ?
N1 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
O2 C10 O1 122.9(12) . . ?
O2 C10 C11 125.5(13) . . ?
O1 C10 C11 111.6(11) . . ?
C16 C11 C12 121.1(14) . . ?
C16 C11 C10 120.1(13) . . ?
C12 C11 C10 118.8(13) . . ?
C11 C12 C13 120.1(15) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 118.5(15) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C15 C14 C13 120.2(14) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 121.4(14) . . ?
C16 C15 C17 119.9(13) . . ?
C14 C15 C17 118.7(12) . . ?
C15 C16 C11 118.7(15) . . ?
C15 C16 H16 120.7 . . ?
C11 C16 H16 120.7 . . ?
O3 C17 O4 124.1(14) . . ?
O3 C17 C15 124.1(14) . . ?
O4 C17 C15 111.8(11) . . ?
C19 C18 O4 115.9(12) . . ?
C19 C18 C26 122.3(13) . . ?
O4 C18 C26 121.7(12) . . ?
C18 C19 C20 119.0(13) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C21 C20 C19 120.7(14) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 119.6(13) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C26 122.2(12) . . ?
C21 C22 C23 121.4(13) . . ?
C26 C22 C23 116.4(12) . . ?
N2 C23 C22 123.5(13) . . ?
N2 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C25 C24 N2 124.2(14) . . ?
C25 C24 H24 117.9 . . ?
N2 C24 H24 117.9 . . ?
C24 C25 C26 120.1(13) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C22 C26 C18 116.1(13) . . ?
C22 C26 C25 118.2(12) . . ?
C18 C26 C25 125.7(12) . . ?
C28 C27 C29 125.4(18) . 2_556 ?
C28 C27 H27 117.3 . . ?
C29 C27 H27 117.3 2_556 . ?
C29 C28 C27 116.8(11) . . ?
C29 C28 H28 121.6 . . ?
C27 C28 H28 121.6 . . ?
C28 C29 C27 117.7(18) . 2_556 ?
C28 C29 H29 121.1 . . ?
C27 C29 H29 121.1 2_556 . ?
I1A C1A I2A 116.5(19) . . ?
I1A C1A H1A1 108.2 . . ?
I2A C1A H1A1 108.2 . . ?
I1A C1A H1A2 108.2 . . ?
I2A C1A H1A2 108.2 . . ?
H1A1 C1A H1A2 107.3 . . ?
I1B C1B I2B 118(2) . . ?
I1B C1B H1B1 107.9 . . ?
I2B C1B H1B1 107.9 . . ?
I1B C1B H1B2 107.9 . . ?
I2B C1B H1B2 107.9 . . ?
H1B1 C1B H1B2 107.2 . . ?
I1C C1C I2C 116(2) . . ?
I1C C1C H1C1 108.2 . . ?
I2C C1C H1C1 108.2 . . ?
I1C C1C H1C2 108.2 . . ?
I2C C1C H1C2 108.2 . . ?
H1C1 C1C H1C2 107.3 . . ?

_refine_diff_density_max         2.310
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.309














_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diiodomethane, benzene'
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_PhCCH
_database_code_depnum_ccdc_archive 'CCDC 1889978'
loop_
_audit_author_name
_audit_author_address
'Soomin Hyun'
;Pusan National University
South Korea
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'bis-bis(isoquinolin-5-yl)-isophthalate-tetraiodo-di-zinc(ii) phenylacetylene solvate'
_chemical_name_common            ?
_chemical_melting_point          629.45
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69.60 H45.20 I4 N4 O8 Zn2'
_chemical_formula_weight         1703.83

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'
Zn Zn 0.3246 1.2279 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.5833 1.5536 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_H-M_alt        'P m m n'
_space_group_name_Hall           '-P 2ab 2a'

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

_cell_length_a                   17.888(4)
_cell_length_b                   24.896(5)
_cell_length_c                   7.3920(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3292.0(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    80022
_cell_measurement_theta_min      0.372
_cell_measurement_theta_max      34.080

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_F_000             1654
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.058
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    2.072
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(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            46322
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.282
_diffrn_reflns_theta_max         33.644
_diffrn_reflns_theta_full        22.955
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8095
_reflns_number_gt                6038
_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    SHELXS
_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)+(0.0877P)²] 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         8095
_refine_ls_number_parameters     313
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1618
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001

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 0.750000 0.54799(2) 0.73825(4) 0.02036(8) Uani 1 2 d S T P . .
I2 I 0.750000 0.63847(2) 0.57926(2) 0.02789(7) Uani 1 2 d S T P . .
I3 I 0.750000 0.54719(2) 1.08130(2) 0.03173(8) Uani 1 2 d S T P . .
N4 N 0.66461(9) 0.49778(6) 0.6545(2) 0.0225(3) Uani 1 1 d . . . . .
C5 C 0.63260(11) 0.50367(7) 0.4939(3) 0.0215(3) Uani 1 1 d . . . . .
H5 H 0.646203 0.533741 0.421995 0.026 Uiso 1 1 calc R U . . .
C6 C 0.57915(13) 0.46723(8) 0.4251(2) 0.0215(4) Uani 1 1 d . . . . .
C7 C 0.54775(13) 0.47447(8) 0.2509(3) 0.0268(4) Uani 1 1 d . . . . .
H7 H 0.562796 0.503897 0.177629 0.032 Uiso 1 1 calc R U . . .
C8 C 0.49550(14) 0.43870(8) 0.1889(3) 0.0307(4) Uani 1 1 d . . . . .
H8 H 0.474437 0.443306 0.071953 0.037 Uiso 1 1 calc R U . . .
C9 C 0.47271(14) 0.39501(8) 0.2977(3) 0.0294(4) Uani 1 1 d . . . . .
H9 H 0.436356 0.370432 0.253844 0.035 Uiso 1 1 calc R U . . .
C10 C 0.50294(12) 0.38803(7) 0.4662(3) 0.0245(4) Uani 1 1 d . . . . .
C11 C 0.55791(11) 0.42312(7) 0.5350(3) 0.0218(3) Uani 1 1 d . . . . .
C12 C 0.59371(12) 0.41735(7) 0.7051(3) 0.0246(4) Uani 1 1 d . . . . .
H12 H 0.581741 0.387930 0.781601 0.030 Uiso 1 1 calc R U . . .
C13 C 0.64552(13) 0.45444(7) 0.7579(3) 0.0252(4) Uani 1 1 d . . . . .
H13 H 0.669368 0.449886 0.871712 0.030 Uiso 1 1 calc R U . . .
O14 O 0.48138(9) 0.34250(6) 0.56422(18) 0.0266(3) Uani 1 1 d . . . . .
C15 C 0.43890(12) 0.35039(7) 0.7161(3) 0.0238(4) Uani 1 1 d . . . . .
O16 O 0.42509(10) 0.39411(6) 0.7768(2) 0.0295(3) Uani 1 1 d . . . . .
C17 C 0.41465(12) 0.29834(7) 0.7942(3) 0.0235(4) Uani 1 1 d . . . . .
C18 C 0.43706(17) 0.250000 0.7165(4) 0.0245(5) Uani 1 2 d S T P . .
H18 H 0.467488 0.250000 0.611209 0.029 Uiso 1 2 calc R U P . .
C19 C 0.36965(13) 0.29836(8) 0.9484(3) 0.0274(4) Uani 1 1 d . . . . .
H19 H 0.354059 0.331395 1.000483 0.033 Uiso 1 1 calc R U . . .
C20 C 0.34772(19) 0.250000 1.0255(5) 0.0308(6) Uani 1 2 d S T P . .
H20 H 0.317607 0.250000 1.131348 0.037 Uiso 1 2 calc R U P . .
C1S C 0.750000 0.4017(4) 0.325(2) 0.059(4) Uani 0.381(7) 2 d DS T P A 1
C2S C 0.750000 0.3598(4) 0.396(2) 0.066(5) Uani 0.381(7) 2 d DS T P A 1
C3S C 0.750000 0.3041(5) 0.488(3) 0.068(4) Uani 0.381(7) 2 d DS T P A 1
C4S C 0.6830(8) 0.2790(6) 0.535(3) 0.081(6) Uani 0.381(7) 1 d D U P A 1
C5S C 0.6793(14) 0.2267(9) 0.604(4) 0.138(14) Uani 0.381(7) 1 d D . P A 1
C6S C 0.750000 0.2022(9) 0.654(4) 0.109(7) Uani 0.381(7) 2 d S T P A 1
C7S C 0.5538(10) 0.250000 0.126(3) 0.148(13) Uani 0.466(11) 2 d DS T P B 2
C8S C 0.6052(11) 0.2783(8) 0.098(3) 0.200(12) Uani 0.466(11) 1 d D U P B 2
C9S C 0.6810(7) 0.3086(5) 0.110(2) 0.123(7) Uani 0.466(11) 1 d D . P B 2
C10S C 0.6835(10) 0.3621(4) 0.1654(18) 0.119(6) Uani 0.466(11) 1 d D . P B 2
C11S C 0.750000 0.3897(6) 0.198(2) 0.091(6) Uani 0.466(11) 2 d DS T P B 2
C12S C 0.750000 0.2815(12) 0.092(5) 0.210(19) Uani 0.466(11) 2 d DS TU P B 2
C13S C 0.5298(17) 0.250000 0.216(13) 0.092(10) Uani 0.114(7) 2 d DS TU P C 3
C14S C 0.5875(18) 0.2719(13) 0.230(7) 0.096(9) Uani 0.114(7) 1 d D U P C 3
C15S C 0.6568(16) 0.3095(11) 0.221(5) 0.099(9) Uani 0.114(7) 1 d DG U P C 3
C16S C 0.6767(17) 0.3407(12) 0.369(4) 0.104(9) Uani 0.114(7) 1 d DG U P C 3
C17S C 0.7382(18) 0.3747(13) 0.359(5) 0.106(10) Uani 0.114(7) 1 d G U P C 3
C18S C 0.7798(16) 0.3774(12) 0.200(5) 0.103(10) Uani 0.114(7) 1 d G U P C 3
C19S C 0.760(2) 0.3462(12) 0.052(4) 0.102(9) Uani 0.114(7) 1 d G U P C 3
C20S C 0.698(2) 0.3122(12) 0.062(4) 0.101(9) Uani 0.114(7) 1 d G U P C 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N4 2.0685(17) . ?
Zn1 N4 2.0685(17) 8_755 ?
Zn1 I3 2.5359(6) . ?
Zn1 I2 2.5409(6) . ?
N4 C5 1.326(2) . ?
N4 C13 1.366(3) . ?
C5 C6 1.413(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.416(3) . ?
C6 C11 1.418(3) . ?
C7 C8 1.370(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(3) . ?
C9 H9 0.9500 . ?
C10 O14 1.399(2) . ?
C10 C11 1.410(3) . ?
C11 C12 1.418(3) . ?
C12 C13 1.365(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
O14 C15 1.370(3) . ?
C15 O16 1.203(2) . ?
C15 C17 1.483(3) . ?
C17 C18 1.392(2) . ?
C17 C19 1.395(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C1S C2S 1.169(13) . ?
C2S C3S 1.544(12) . ?
C3S C6S 1.23(3) 2_655 ?
C3S C4S 1.396(9) . ?
C3S C4S 1.396(9) 8_755 ?
C3S C5S 1.71(3) 2_655 ?
C3S C5S 1.71(3) 7_565 ?
C4S C5S 0.54(5) 7_565 ?
C4S C5S 1.401(17) . ?
C4S C4S 1.44(3) 7_565 ?
C4S C6S 1.56(3) 2_655 ?
C5S C5S 1.16(4) 7_565 ?
C5S C6S 1.45(3) . ?
C7S C8S 1.176(15) 7_565 ?
C7S C8S 1.176(15) . ?
C8S C8S 1.41(4) 7_565 ?
C8S C9S 1.555(14) . ?
C9S C10S 1.396(9) . ?
C9S C12S 1.413(12) . ?
C10S C11S 1.395(15) . ?
C12S C12S 1.57(6) 2_655 ?
C13S C14S 1.171(15) . ?
C13S C14S 1.171(15) 7_565 ?
C14S C14S 1.09(6) 7_565 ?
C14S C15S 1.554(14) . ?
C15S C16S 1.3900 . ?
C15S C20S 1.3900 . ?
C16S C17S 1.3900 . ?
C16S C18S 1.73(3) 8_755 ?
C16S C17S 1.74(6) 8_755 ?
C17S C17S 0.42(6) 8_755 ?
C17S C18S 1.217(16) 8_755 ?
C17S C18S 1.3900 . ?
C18S C18S 1.07(6) 8_755 ?
C18S C19S 1.3900 . ?
C18S C19S 1.52(3) 8_755 ?
C18S C20S 1.956(15) 8_755 ?
C19S C19S 0.35(7) 8_755 ?
C19S C20S 1.13(5) 8_755 ?
C19S C20S 1.3900 . ?
C20S C20S 1.85(7) 8_755 ?

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
N4 Zn1 N4 95.19(9) . 8_755 ?
N4 Zn1 I3 107.13(5) . . ?
N4 Zn1 I3 107.13(5) 8_755 . ?
N4 Zn1 I2 113.41(5) . . ?
N4 Zn1 I2 113.41(5) 8_755 . ?
I3 Zn1 I2 118.001(15) . . ?
C5 N4 C13 118.71(16) . . ?
C5 N4 Zn1 121.33(13) . . ?
C13 N4 Zn1 119.65(13) . . ?
N4 C5 C6 122.93(16) . . ?
N4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C7 120.94(18) . . ?
C5 C6 C11 118.18(16) . . ?
C7 C6 C11 120.88(19) . . ?
C8 C7 C6 119.47(19) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 120.46(19) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.11(19) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 O14 117.71(17) . . ?
C9 C10 C11 121.66(18) . . ?
O14 C10 C11 120.48(17) . . ?
C10 C11 C6 117.39(17) . . ?
C10 C11 C12 124.88(17) . . ?
C6 C11 C12 117.73(17) . . ?
C13 C12 C11 119.46(17) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 N4 122.95(18) . . ?
C12 C13 H13 118.5 . . ?
N4 C13 H13 118.5 . . ?
C15 O14 C10 117.45(15) . . ?
O16 C15 O14 123.32(18) . . ?
O16 C15 C17 125.8(2) . . ?
O14 C15 C17 110.83(16) . . ?
C18 C17 C19 120.20(19) . . ?
C18 C17 C15 120.7(2) . . ?
C19 C17 C15 119.07(17) . . ?
C17 C18 C17 119.6(3) . 7_565 ?
C17 C18 H18 120.2 . . ?
C17 C18 H18 120.2 7_565 . ?
C20 C19 C17 119.9(2) . . ?
C20 C19 H19 120.1 . . ?
C17 C19 H19 120.1 . . ?
C19 C20 C19 120.2(3) 7_565 . ?
C19 C20 H20 119.9 7_565 . ?
C19 C20 H20 119.9 . . ?
C1S C2S C3S 179.2(17) . . ?
C6S C3S C4S 72.4(12) 2_655 . ?
C6S C3S C4S 72.4(12) 2_655 8_755 ?
C4S C3S C4S 118.4(18) . 8_755 ?
C6S C3S C2S 123.3(17) 2_655 . ?
C4S C3S C2S 120.8(9) . . ?
C4S C3S C2S 120.8(9) 8_755 . ?
C6S C3S C5S 56.3(11) 2_655 2_655 ?
C4S C3S C5S 108.1(10) . 2_655 ?
C4S C3S C5S 16.2(18) 8_755 2_655 ?
C2S C3S C5S 128.6(10) . 2_655 ?
C6S C3S C5S 56.3(11) 2_655 7_565 ?
C4S C3S C5S 16.2(18) . 7_565 ?
C4S C3S C5S 108.1(10) 8_755 7_565 ?
C2S C3S C5S 128.6(10) . 7_565 ?
C5S C3S C5S 95(2) 2_655 7_565 ?
C5S C4S C3S 117(4) 7_565 . ?
C5S C4S C5S 53(4) 7_565 . ?
C3S C4S C5S 123(2) . . ?
C5S C4S C4S 75(3) 7_565 7_565 ?
C3S C4S C4S 116.7(8) . 7_565 ?
C5S C4S C4S 21.7(18) . 7_565 ?
C5S C4S C6S 69(4) 7_565 2_655 ?
C3S C4S C6S 49.0(13) . 2_655 ?
C5S C4S C6S 96(2) . 2_655 ?
C4S C4S C6S 107.5(10) 7_565 2_655 ?
C4S C5S C5S 105(3) 7_565 7_565 ?
C4S C5S C4S 83(4) 7_565 . ?
C5S C5S C4S 21.7(18) 7_565 . ?
C4S C5S C6S 91(4) 7_565 . ?
C5S C5S C6S 114.9(13) 7_565 . ?
C4S C5S C6S 116(2) . . ?
C4S C5S C3S 46(3) 7_565 2_655 ?
C5S C5S C3S 116.6(9) 7_565 2_655 ?
C4S C5S C3S 101.3(18) . 2_655 ?
C6S C5S C3S 45.0(15) . 2_655 ?
C3S C6S C5S 78.7(18) 2_655 . ?
C3S C6S C5S 78.7(18) 2_655 8_755 ?
C5S C6S C5S 121(2) . 8_755 ?
C3S C6S C4S 58.6(11) 2_655 7_565 ?
C5S C6S C4S 20.2(17) . 7_565 ?
C5S C6S C4S 113.7(18) 8_755 7_565 ?
C3S C6S C4S 58.6(11) 2_655 2_655 ?
C5S C6S C4S 113.7(18) . 2_655 ?
C5S C6S C4S 20.2(17) 8_755 2_655 ?
C4S C6S C4S 100.5(18) 7_565 2_655 ?
C8S C7S C8S 73(2) 7_565 . ?
C7S C8S C9S 164(2) . . ?
C8S C8S C9S 119.1(9) 7_565 . ?
C10S C9S C12S 117.2(17) . . ?
C10S C9S C8S 120.5(12) . . ?
C12S C9S C8S 121.6(15) . . ?
C9S C10S C11S 123.2(15) . . ?
C10S C11S C10S 117.1(17) 8_755 . ?
C9S C12S C9S 122(2) 8_755 . ?
C14S C14S C13S 62.3(18) 7_565 . ?
C14S C14S C15S 127.0(17) 7_565 . ?
C13S C14S C15S 168(5) . . ?
C16S C15S C20S 120.0 . . ?
C16S C15S C14S 120.6(16) . . ?
C20S C15S C14S 119.4(16) . . ?
C15S C16S C17S 120.0 . . ?
C17S C17S C18S 57.6 8_755 . ?
C18S C17S C18S 48(3) 8_755 . ?
C17S C17S C16S 142.3 8_755 . ?
C18S C17S C16S 83(2) 8_755 . ?
C18S C17S C16S 120.0 . . ?
C18S C18S C17S 57.6 8_755 . ?
C17S C18S C17S 17(3) 8_755 . ?
C18S C18S C19S 75.2 8_755 . ?
C17S C18S C19S 131.3(17) 8_755 . ?
C17S C18S C19S 120.0 . . ?
C18S C18S C20S 102(2) 8_755 8_755 ?
C17S C18S C20S 120.5(5) 8_755 8_755 ?
C17S C18S C20S 120.4(11) . 8_755 ?
C19S C18S C20S 34.6(16) . 8_755 ?
C19S C18S C20S 45.0(10) 8_755 8_755 ?
C16S C18S C20S 81.2(10) 8_755 8_755 ?
C19S C19S C20S 131(3) 8_755 8_755 ?
C19S C19S C18S 104.8 8_755 . ?
C20S C19S C18S 101.3(15) 8_755 . ?
C19S C19S C20S 37.7 8_755 . ?
C20S C19S C20S 94(3) 8_755 . ?
C18S C19S C20S 120.0 . . ?
C19S C20S C19S 11(3) 8_755 . ?
C19S C20S C15S 116.6(10) 8_755 . ?
C19S C20S C15S 120.0 . . ?
C19S C20S C20S 49(3) 8_755 8_755 ?
C19S C20S C20S 37.7 . 8_755 ?
C15S C20S C20S 122.4 . 8_755 ?

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
C13 N4 C5 C6 0.4(3) . . . . ?
Zn1 N4 C5 C6 173.88(15) . . . . ?
N4 C5 C6 C7 -178.5(2) . . . . ?
N4 C5 C6 C11 1.4(3) . . . . ?
C5 C6 C7 C8 -179.3(2) . . . . ?
C11 C6 C7 C8 0.8(3) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C8 C9 C10 O14 -176.6(2) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C9 C10 C11 C6 2.0(3) . . . . ?
O14 C10 C11 C6 177.49(18) . . . . ?
C9 C10 C11 C12 -177.6(2) . . . . ?
O14 C10 C11 C12 -2.1(3) . . . . ?
C5 C6 C11 C10 178.23(18) . . . . ?
C7 C6 C11 C10 -1.9(3) . . . . ?
C5 C6 C11 C12 -2.1(3) . . . . ?
C7 C6 C11 C12 177.7(2) . . . . ?
C10 C11 C12 C13 -179.2(2) . . . . ?
C6 C11 C12 C13 1.2(3) . . . . ?
C11 C12 C13 N4 0.5(3) . . . . ?
C5 N4 C13 C12 -1.4(3) . . . . ?
Zn1 N4 C13 C12 -175.00(17) . . . . ?
C9 C10 O14 C15 -112.0(2) . . . . ?
C11 C10 O14 C15 72.4(3) . . . . ?
C10 O14 C15 O16 -6.7(3) . . . . ?
C10 O14 C15 C17 174.51(17) . . . . ?
O16 C15 C17 C18 -176.9(2) . . . . ?
O14 C15 C17 C18 1.9(3) . . . . ?
O16 C15 C17 C19 2.3(3) . . . . ?
O14 C15 C17 C19 -178.94(18) . . . . ?
C19 C17 C18 C17 -0.3(4) . . . 7_565 ?
C15 C17 C18 C17 178.87(16) . . . 7_565 ?
C18 C17 C19 C20 0.6(4) . . . . ?
C15 C17 C19 C20 -178.6(2) . . . . ?
C17 C19 C20 C19 -0.8(5) . . . 7_565 ?
C6S C3S C4S C5S -5(4) 2_655 . . 7_565 ?
C4S C3S C4S C5S 53(5) 8_755 . . 7_565 ?
C2S C3S C4S C5S -123(4) . . . 7_565 ?
C5S C3S C4S C5S 40(4) 2_655 . . 7_565 ?
C6S C3S C4S C5S -67(3) 2_655 . . . ?
C4S C3S C4S C5S -9(4) 8_755 . . . ?
C2S C3S C4S C5S 175(3) . . . . ?
C5S C3S C4S C5S -22(3) 2_655 . . . ?
C5S C3S C4S C5S -62(6) 7_565 . . . ?
C6S C3S C4S C4S -90.6(13) 2_655 . . 7_565 ?
C4S C3S C4S C4S -33(3) 8_755 . . 7_565 ?
C2S C3S C4S C4S 150.6(12) . . . 7_565 ?
C5S C3S C4S C4S -46.3(16) 2_655 . . 7_565 ?
C5S C3S C4S C4S -86(4) 7_565 . . 7_565 ?
C4S C3S C4S C6S 58(2) 8_755 . . 2_655 ?
C2S C3S C4S C6S -119(2) . . . 2_655 ?
C5S C3S C4S C6S 44.3(12) 2_655 . . 2_655 ?
C5S C3S C4S C6S 5(4) 7_565 . . 2_655 ?
C5S C4S C5S C4S 179.989(7) 7_565 . . 7_565 ?
C3S C4S C5S C4S -79(5) . . . 7_565 ?
C6S C4S C5S C4S -123(4) 2_655 . . 7_565 ?
C3S C4S C5S C5S 101(5) . . . 7_565 ?
C4S C4S C5S C5S -179.99(3) 7_565 . . 7_565 ?
C6S C4S C5S C5S 57(4) 2_655 . . 7_565 ?
C5S C4S C5S C6S -92(4) 7_565 . . . ?
C3S C4S C5S C6S 10(5) . . . . ?
C4S C4S C5S C6S 88(4) 7_565 . . . ?
C6S C4S C5S C6S -35(3) 2_655 . . . ?
C5S C4S C5S C3S -137(3) 7_565 . . 2_655 ?
C3S C4S C5S C3S -36(3) . . . 2_655 ?
C4S C4S C5S C3S 43(3) 7_565 . . 2_655 ?
C6S C4S C5S C3S -80(2) 2_655 . . 2_655 ?
C4S C5S C6S C3S 4(4) 7_565 . . 2_655 ?
C5S C5S C6S C3S -103.6(13) 7_565 . . 2_655 ?
C4S C5S C6S C3S -80(3) . . . 2_655 ?
C4S C5S C6S C5S 73(6) 7_565 . . 8_755 ?
C5S C5S C6S C5S -34(4) 7_565 . . 8_755 ?
C4S C5S C6S C5S -10(6) . . . 8_755 ?
C3S C5S C6S C5S 69(3) 2_655 . . 8_755 ?
C5S C5S C6S C4S -107(4) 7_565 . . 7_565 ?
C4S C5S C6S C4S -83(4) . . . 7_565 ?
C3S C5S C6S C4S -4(4) 2_655 . . 7_565 ?
C4S C5S C6S C4S 52(4) 7_565 . . 2_655 ?
C5S C5S C6S C4S -56(2) 7_565 . . 2_655 ?
C4S C5S C6S C4S -31(4) . . . 2_655 ?
C3S C5S C6S C4S 48.1(15) 2_655 . . 2_655 ?
C8S C7S C8S C9S -65(9) 7_565 . . . ?
C7S C8S C9S C10S -104(8) . . . . ?
C8S C8S C9S C10S -160.2(12) 7_565 . . . ?
C7S C8S C9S C12S 67(9) . . . . ?
C8S C8S C9S C12S 10(3) 7_565 . . . ?
C12S C9S C10S C11S 2(3) . . . . ?
C8S C9S C10S C11S 172.5(16) . . . . ?
C9S C10S C11S C10S 3(3) . . . 8_755 ?
C10S C9S C12S C9S -7(5) . . . 8_755 ?
C8S C9S C12S C9S -177(2) . . . 8_755 ?
C10S C9S C12S C12S 160.5(11) . . . 2_655 ?
C8S C9S C12S C12S -10(3) . . . 2_655 ?
C14S C13S C14S C15S 145(23) 7_565 . . . ?
C14S C14S C15S C16S -112(2) 7_565 . . . ?
C13S C14S C15S C16S 108(25) . . . . ?
C14S C14S C15S C20S 69(3) 7_565 . . . ?
C13S C14S C15S C20S -71(26) . . . . ?
C20S C15S C16S C17S 0.0 . . . . ?
C14S C15S C16S C17S -179(3) . . . . ?
C20S C15S C16S C18S 21.5(16) . . . 8_755 ?
C14S C15S C16S C18S -158(3) . . . 8_755 ?
C20S C15S C16S C17S -9.3(11) . . . 8_755 ?
C14S C15S C16S C17S 172(3) . . . 8_755 ?
C15S C16S C17S C17S -74.7 . . . 8_755 ?
C18S C16S C17S C17S -106.0(16) 8_755 . . 8_755 ?
C15S C16S C17S C18S 31.3(16) . . . 8_755 ?
C17S C16S C17S C18S 106.0(16) 8_755 . . 8_755 ?
C15S C16S C17S C18S 0.0 . . . . ?
C18S C16S C17S C18S -31.3(16) 8_755 . . . ?
C17S C16S C17S C18S 74.7 8_755 . . . ?
C15S C16S C17S C16S -74.7 . . . 8_755 ?
C18S C16S C17S C16S -106.0(16) 8_755 . . 8_755 ?
C17S C16S C17S C16S 0.0 8_755 . . 8_755 ?
C17S C17S C18S C18S 180.0 8_755 . . 8_755 ?
C16S C17S C18S C18S 44.3 . . . 8_755 ?
C16S C17S C18S C18S 148.2(10) 8_755 . . 8_755 ?
C18S C17S C18S C17S -180.0 8_755 . . 8_755 ?
C16S C17S C18S C17S -135.7 . . . 8_755 ?
C16S C17S C18S C17S -31.8(10) 8_755 . . 8_755 ?
C17S C17S C18S C19S 135.7 8_755 . . . ?
C18S C17S C18S C19S -44.3 8_755 . . . ?
C16S C17S C18S C19S 0.0 . . . . ?
C16S C17S C18S C19S 103.9(10) 8_755 . . . ?
C17S C17S C18S C19S 144.1(14) 8_755 . . 8_755 ?
C18S C17S C18S C19S -35.9(14) 8_755 . . 8_755 ?
C16S C17S C18S C19S 8.3(14) . . . 8_755 ?
C16S C17S C18S C19S 112.3(18) 8_755 . . 8_755 ?
C17S C17S C18S C16S 31.8(10) 8_755 . . 8_755 ?
C18S C17S C18S C16S -148.2(10) 8_755 . . 8_755 ?
C16S C17S C18S C16S -103.9(10) . . . 8_755 ?
C17S C17S C18S C20S 96(2) 8_755 . . 8_755 ?
C18S C17S C18S C20S -84(2) 8_755 . . 8_755 ?
C16S C17S C18S C20S -40(2) . . . 8_755 ?
C16S C17S C18S C20S 64(2) 8_755 . . 8_755 ?
C18S C18S C19S C19S 0.0 8_755 . . 8_755 ?
C17S C18S C19S C19S 53(3) 8_755 . . 8_755 ?
C17S C18S C19S C19S 37.6 . . . 8_755 ?
C16S C18S C19S C19S 113.1(19) 8_755 . . 8_755 ?
C20S C18S C19S C19S 139(2) 8_755 . . 8_755 ?
C18S C18S C19S C20S -139(2) 8_755 . . 8_755 ?
C17S C18S C19S C20S -85(4) 8_755 . . 8_755 ?
C17S C18S C19S C20S -101(2) . . . 8_755 ?
C19S C18S C19S C20S -139(2) 8_755 . . 8_755 ?
C16S C18S C19S C20S -25(3) 8_755 . . 8_755 ?
C18S C18S C19S C20S -37.6 8_755 . . . ?
C17S C18S C19S C20S 16(3) 8_755 . . . ?
C17S C18S C19S C20S 0.0 . . . . ?
C19S C18S C19S C20S -37.6 8_755 . . . ?
C16S C18S C19S C20S 75.6(19) 8_755 . . . ?
C20S C18S C19S C20S 101(2) 8_755 . . . ?
C17S C18S C19S C18S 53(3) 8_755 . . 8_755 ?
C17S C18S C19S C18S 37.6 . . . 8_755 ?
C19S C18S C19S C18S 0.0 8_755 . . 8_755 ?
C16S C18S C19S C18S 113.1(19) 8_755 . . 8_755 ?
C20S C18S C19S C18S 139(2) 8_755 . . 8_755 ?
C20S C19S C20S C19S 180.0 8_755 . . 8_755 ?
C18S C19S C20S C19S 74.7 . . . 8_755 ?
C18S C19S C20S C19S 50.2(10) 8_755 . . 8_755 ?
C19S C19S C20S C15S -74.7 8_755 . . . ?
C20S C19S C20S C15S 105.3 8_755 . . . ?
C18S C19S C20S C15S 0.0 . . . . ?
C18S C19S C20S C15S -24.5(10) 8_755 . . . ?
C19S C19S C20S C20S 180.0 8_755 . . 8_755 ?
C18S C19S C20S C20S -105.3 . . . 8_755 ?
C18S C19S C20S C20S -129.8(10) 8_755 . . 8_755 ?
C19S C19S C20S C18S -50.2(10) 8_755 . . 8_755 ?
C20S C19S C20S C18S 129.8(10) 8_755 . . 8_755 ?
C18S C19S C20S C18S 24.5(10) . . . 8_755 ?
C16S C15S C20S C19S -12(3) . . . 8_755 ?
C14S C15S C20S C19S 167(4) . . . 8_755 ?
C16S C15S C20S C19S 0.0 . . . . ?
C14S C15S C20S C19S 179(3) . . . . ?
C16S C15S C20S C20S 44.3 . . . 8_755 ?
C14S C15S C20S C20S -137(3) . . . 8_755 ?
C16S C15S C20S C18S -19.6(14) . . . 8_755 ?
C14S C15S C20S C18S 160(3) . . . 8_755 ?

_refine_diff_density_max         1.840
_refine_diff_density_min         -3.258
_refine_diff_density_rms         0.171





















_exptl_crystal_recrystallization_method 'solvent exchange'
