# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_Cla
_database_code_depnum_ccdc_archive 'CCDC 2060299'
loop_
_audit_author_name
_audit_author_address
'Igor Koshevoy'
;University of Eastern Finland
Finland
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-03-15 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         'C26 H17 Cl2 N3 Zn, C H2 Cl2'
_chemical_formula_sum            'C27 H19 Cl4 N3 Zn'
_chemical_formula_weight         592.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.9425(7)
_cell_length_b                   10.5173(7)
_cell_length_c                   20.1014(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.8770(10)
_cell_angle_gamma                90
_cell_volume                     2523.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      30.10

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.709
_exptl_crystal_size_mid          0.314
_exptl_crystal_size_min          0.275
_exptl_absorpt_coefficient_mu    1.419
_shelx_estimated_absorpt_T_min   0.433
_shelx_estimated_absorpt_T_max   0.696
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            25956
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.186
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6790
_reflns_number_gt                5915
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v.4.6.3 (Brandenburg, 2020)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_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)+(0.0441P)²+2.3678P] 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         6790
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
C1 C 0.44608(14) 0.88502(16) 0.37417(8) 0.0168(3) Uani 1 1 d . . . . .
C2 C 0.53053(14) 0.85797(16) 0.42434(8) 0.0183(3) Uani 1 1 d . . . . .
C3 C 0.64522(15) 0.85417(18) 0.41113(9) 0.0224(3) Uani 1 1 d . . . . .
H3 H 0.669108 0.868812 0.367174 0.027 Uiso 1 1 calc R U . . .
C4 C 0.72333(16) 0.82940(19) 0.46134(10) 0.0260(4) Uani 1 1 d . . . . .
H4 H 0.800871 0.827661 0.452223 0.031 Uiso 1 1 calc R U . . .
C5 C 0.68785(17) 0.80691(19) 0.52562(10) 0.0277(4) Uani 1 1 d . . . . .
H5 H 0.741700 0.789744 0.560290 0.033 Uiso 1 1 calc R U . . .
C6 C 0.57597(17) 0.80923(18) 0.53953(9) 0.0252(4) Uani 1 1 d . . . . .
H6 H 0.553687 0.793055 0.583670 0.030 Uiso 1 1 calc R U . . .
C7 C 0.49355(15) 0.83519(16) 0.48944(9) 0.0199(3) Uani 1 1 d . . . . .
C8 C 0.37392(15) 0.84149(16) 0.50366(9) 0.0203(3) Uani 1 1 d . . . . .
C9 C 0.33607(17) 0.82326(19) 0.56876(9) 0.0265(4) Uani 1 1 d . . . . .
H9 H 0.389081 0.804136 0.603592 0.032 Uiso 1 1 calc R U . . .
C10 C 0.22532(18) 0.8323(2) 0.58306(10) 0.0304(4) Uani 1 1 d . . . . .
H10 H 0.202487 0.818605 0.627316 0.036 Uiso 1 1 calc R U . . .
C11 C 0.14570(17) 0.8616(2) 0.53333(10) 0.0290(4) Uani 1 1 d . . . . .
H11 H 0.068989 0.869050 0.543825 0.035 Uiso 1 1 calc R U . . .
C12 C 0.17798(16) 0.87958(19) 0.46915(10) 0.0251(4) Uani 1 1 d . . . . .
H12 H 0.123283 0.899311 0.435341 0.030 Uiso 1 1 calc R U . . .
C13 C 0.29171(15) 0.86909(16) 0.45285(9) 0.0197(3) Uani 1 1 d . . . . .
C14 C 0.33361(14) 0.88776(16) 0.38741(8) 0.0177(3) Uani 1 1 d . . . . .
C15 C 0.35837(14) 0.92859(15) 0.28088(8) 0.0169(3) Uani 1 1 d . . . . .
C16 C 0.34509(14) 0.95828(16) 0.20943(8) 0.0175(3) Uani 1 1 d . . . . .
C17 C 0.24496(15) 0.97456(19) 0.17327(9) 0.0246(4) Uani 1 1 d . . . . .
H19 H 0.175142 0.963922 0.193909 0.030 Uiso 1 1 calc R U . . .
C18 C 0.24893(17) 1.0066(2) 0.10648(10) 0.0296(4) Uani 1 1 d . . . . .
H18 H 0.181449 1.017803 0.080800 0.036 Uiso 1 1 calc R U . . .
C19 C 0.35110(17) 1.0223(2) 0.07738(10) 0.0294(4) Uani 1 1 d . . . . .
H17 H 0.355128 1.046280 0.031959 0.035 Uiso 1 1 calc R U . . .
C20 C 0.44716(16) 1.00228(19) 0.11584(9) 0.0263(4) Uani 1 1 d . . . . .
H16 H 0.517768 1.011690 0.095965 0.032 Uiso 1 1 calc R U . . .
C21 C 0.15882(14) 0.92318(17) 0.31608(8) 0.0181(3) Uani 1 1 d . . . . .
C22 C 0.10713(15) 1.04050(17) 0.31856(9) 0.0223(3) Uani 1 1 d . . . . .
H22 H 0.149872 1.115893 0.325175 0.027 Uiso 1 1 calc R U . . .
C23 C -0.00918(16) 1.04563(19) 0.31112(10) 0.0261(4) Uani 1 1 d . . . . .
H23 H -0.046211 1.125529 0.311887 0.031 Uiso 1 1 calc R U . . .
C24 C -0.07115(15) 0.9355(2) 0.30265(10) 0.0277(4) Uani 1 1 d . . . . .
H24 H -0.150536 0.939866 0.298643 0.033 Uiso 1 1 calc R U . . .
C25 C -0.01780(15) 0.8190(2) 0.29998(10) 0.0284(4) Uani 1 1 d . . . . .
H25 H -0.060571 0.743561 0.293725 0.034 Uiso 1 1 calc R U . . .
C26 C 0.09880(15) 0.81209(18) 0.30646(9) 0.0231(4) Uani 1 1 d . . . . .
H26 H 0.136119 0.732506 0.304284 0.028 Uiso 1 1 calc R U . . .
C27 C 0.8615(2) 0.5403(3) 0.62900(13) 0.0462(6) Uani 1 1 d . . . . .
H27A H 0.894234 0.489421 0.666236 0.055 Uiso 1 1 calc R U . . .
H27B H 0.801329 0.593674 0.647022 0.055 Uiso 1 1 calc R U . . .
N1 N 0.46017(11) 0.91177(13) 0.30815(7) 0.0166(3) Uani 1 1 d . . . . .
N2 N 0.44456(12) 0.97014(15) 0.18002(7) 0.0202(3) Uani 1 1 d . . . . .
N3 N 0.27860(12) 0.91530(14) 0.32705(7) 0.0175(3) Uani 1 1 d . . . . .
Cl1 Cl 0.67392(4) 0.76227(5) 0.21772(3) 0.02969(11) Uani 1 1 d . . . . .
Cl2 Cl 0.68035(4) 1.11529(4) 0.24828(2) 0.02712(10) Uani 1 1 d . . . . .
Cl3 Cl 0.96516(6) 0.63947(8) 0.59857(5) 0.0631(2) Uani 1 1 d . . . . .
Cl4 Cl 0.80346(10) 0.43869(8) 0.57053(4) 0.0802(3) Uani 1 1 d . . . . .
Zn1 Zn 0.58164(2) 0.93804(2) 0.24219(2) 0.01778(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.372(2) . ?
C1 C14 1.378(2) . ?
C1 C2 1.431(2) . ?
C2 C3 1.404(2) . ?
C2 C7 1.415(2) . ?
C3 C4 1.377(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.411(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.468(2) . ?
C8 C9 1.412(2) . ?
C8 C13 1.423(2) . ?
C9 C10 1.366(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.412(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.436(2) . ?
C14 N3 1.391(2) . ?
C15 N1 1.329(2) . ?
C15 N3 1.359(2) . ?
C15 C16 1.473(2) . ?
C16 N2 1.350(2) . ?
C16 C17 1.389(2) . ?
C17 C18 1.387(3) . ?
C17 H19 0.9500 . ?
C18 C19 1.380(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(3) . ?
C19 H17 0.9500 . ?
C20 N2 1.335(2) . ?
C20 H16 0.9500 . ?
C21 C22 1.381(2) . ?
C21 C26 1.381(2) . ?
C21 N3 1.443(2) . ?
C22 C23 1.393(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 Cl4 1.718(3) . ?
C27 Cl3 1.745(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N1 Zn1 2.0161(14) . ?
N2 Zn1 2.0548(15) . ?
Cl1 Zn1 2.2157(5) . ?
Cl2 Zn1 2.2069(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C14 109.49(14) . . ?
N1 C1 C2 128.04(15) . . ?
C14 C1 C2 122.47(15) . . ?
C3 C2 C7 120.39(16) . . ?
C3 C2 C1 122.79(16) . . ?
C7 C2 C1 116.82(15) . . ?
C4 C3 C2 120.57(17) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.52(18) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.86(17) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 121.22(18) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C2 117.44(16) . . ?
C6 C7 C8 122.03(16) . . ?
C2 C7 C8 120.51(15) . . ?
C9 C8 C13 117.30(17) . . ?
C9 C8 C7 121.18(16) . . ?
C13 C8 C7 121.50(15) . . ?
C10 C9 C8 121.82(18) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 120.53(18) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.98(18) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.63(18) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 119.72(16) . . ?
C12 C13 C14 124.65(16) . . ?
C8 C13 C14 115.62(15) . . ?
C1 C14 N3 105.75(14) . . ?
C1 C14 C13 123.03(15) . . ?
N3 C14 C13 131.19(15) . . ?
N1 C15 N3 110.91(15) . . ?
N1 C15 C16 119.88(15) . . ?
N3 C15 C16 129.20(15) . . ?
N2 C16 C17 120.94(16) . . ?
N2 C16 C15 112.23(14) . . ?
C17 C16 C15 126.83(16) . . ?
C18 C17 C16 118.71(18) . . ?
C18 C17 H19 120.6 . . ?
C16 C17 H19 120.6 . . ?
C19 C18 C17 119.87(17) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 118.37(18) . . ?
C20 C19 H17 120.8 . . ?
C18 C19 H17 120.8 . . ?
N2 C20 C19 122.37(18) . . ?
N2 C20 H16 118.8 . . ?
C19 C20 H16 118.8 . . ?
C22 C21 C26 122.02(16) . . ?
C22 C21 N3 119.20(15) . . ?
C26 C21 N3 118.71(15) . . ?
C21 C22 C23 118.41(17) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C24 C23 C22 120.59(17) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.11(17) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120.13(18) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 118.71(17) . . ?
C21 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
Cl4 C27 Cl3 114.03(15) . . ?
Cl4 C27 H27A 108.7 . . ?
Cl3 C27 H27A 108.7 . . ?
Cl4 C27 H27B 108.7 . . ?
Cl3 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C15 N1 C1 106.66(14) . . ?
C15 N1 Zn1 112.25(11) . . ?
C1 N1 Zn1 141.05(11) . . ?
C20 N2 C16 119.70(15) . . ?
C20 N2 Zn1 125.87(13) . . ?
C16 N2 Zn1 114.42(11) . . ?
C15 N3 C14 107.18(14) . . ?
C15 N3 C21 127.13(15) . . ?
C14 N3 C21 125.65(14) . . ?
N1 Zn1 N2 81.16(6) . . ?
N1 Zn1 Cl2 118.28(4) . . ?
N2 Zn1 Cl2 107.97(5) . . ?
N1 Zn1 Cl1 113.92(4) . . ?
N2 Zn1 Cl1 113.21(5) . . ?
Cl2 Zn1 Cl1 116.64(2) . . ?

_refine_diff_density_max         1.152
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.069



_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Ib_240K
_database_code_depnum_ccdc_archive 'CCDC 2060301'
loop_
_audit_author_name
_audit_author_address
'Igor Koshevoy'
;University of Eastern Finland
Finland
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-03-15 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         'C26 H17 I2 N3 Zn'
_chemical_formula_sum            'C26 H17 I2 N3 Zn'
_chemical_formula_weight         690.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4628(4)
_cell_length_b                   21.8839(10)
_cell_length_c                   13.5501(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.7620(10)
_cell_angle_gamma                90
_cell_volume                     2389.84(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    7457
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      29.97

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    3.630
_shelx_estimated_absorpt_T_min   0.428
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_reflns_number            31866
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.832
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4700
_reflns_number_gt                3841
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v.4.6.3 (Brandenburg, 2020)'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'

_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)+(0.0338P)²+5.0991P] 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         4700
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0784
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
C1 C 0.8873(5) 0.62779(19) 0.9296(3) 0.0244(9) Uani 1 1 d . . . . .
C2 C 1.0577(5) 0.6252(2) 0.9920(3) 0.0264(9) Uani 1 1 d . . . . .
C3 C 1.1326(6) 0.6694(2) 1.0670(4) 0.0347(11) Uani 1 1 d . . . . .
H12 H 1.068757 0.702146 1.078823 0.042 Uiso 1 1 calc R U . . .
C4 C 1.2962(6) 0.6656(2) 1.1226(4) 0.0456(13) Uani 1 1 d . . . . .
H9 H 1.344937 0.695536 1.172311 0.055 Uiso 1 1 calc R U . . .
C5 C 1.3907(6) 0.6171(2) 1.1056(5) 0.0498(14) Uani 1 1 d . . . . .
H10 H 1.503906 0.614563 1.143250 0.060 Uiso 1 1 calc R U . . .
C6 C 1.3199(6) 0.5731(2) 1.0343(4) 0.0438(13) Uani 1 1 d . . . . .
H11 H 1.385913 0.540316 1.025069 0.053 Uiso 1 1 calc R U . . .
C7 C 1.1518(5) 0.5749(2) 0.9741(4) 0.0302(10) Uani 1 1 d . . . . .
C8 C 1.0754(6) 0.5282(2) 0.8973(4) 0.0301(10) Uani 1 1 d . . . . .
C9 C 1.1629(6) 0.4754(2) 0.8840(4) 0.0394(12) Uani 1 1 d . . . . .
H13 H 1.272571 0.470015 0.926846 0.047 Uiso 1 1 calc R U . . .
C10 C 1.0948(7) 0.4324(2) 0.8116(4) 0.0461(13) Uani 1 1 d . . . . .
H14 H 1.157553 0.398008 0.805113 0.055 Uiso 1 1 calc R U . . .
C11 C 0.9322(7) 0.4386(2) 0.7467(4) 0.0464(13) Uani 1 1 d . . . . .
H15 H 0.885781 0.408997 0.695768 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8409(6) 0.4884(2) 0.7581(4) 0.0391(12) Uani 1 1 d . . . . .
H16 H 0.730911 0.492299 0.714996 0.047 Uiso 1 1 calc R U . . .
C13 C 0.9078(5) 0.5336(2) 0.8325(3) 0.0279(10) Uani 1 1 d . . . . .
C14 C 0.8177(5) 0.58530(19) 0.8534(3) 0.0246(9) Uani 1 1 d . . . . .
C15 C 0.6288(5) 0.65338(18) 0.8621(3) 0.0223(9) Uani 1 1 d . . . . .
C16 C 0.4749(5) 0.68802(19) 0.8498(3) 0.0253(9) Uani 1 1 d . . . . .
C17 C 0.3186(6) 0.6740(2) 0.7829(4) 0.0377(11) Uani 1 1 d . . . . .
H3 H 0.304244 0.641179 0.736270 0.045 Uiso 1 1 calc R U . . .
C18 C 0.1851(6) 0.7091(2) 0.7861(4) 0.0412(12) Uani 1 1 d . . . . .
H2 H 0.078504 0.700104 0.741745 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2074(6) 0.7572(2) 0.8540(4) 0.0418(12) Uani 1 1 d . . . . .
H1 H 0.117079 0.781065 0.857899 0.050 Uiso 1 1 calc R U . . .
C20 C 0.3659(6) 0.7695(2) 0.9162(4) 0.0418(12) Uani 1 1 d . . . . .
H17 H 0.382458 0.802729 0.962275 0.050 Uiso 1 1 calc R U . . .
C21 C 0.5329(5) 0.57476(19) 0.7213(3) 0.0264(9) Uani 1 1 d . . . . .
C22 C 0.4230(6) 0.5320(2) 0.7355(4) 0.0410(12) Uani 1 1 d . . . . .
H4 H 0.425473 0.520133 0.802617 0.049 Uiso 1 1 calc R U . . .
C23 C 0.3081(7) 0.5063(3) 0.6491(4) 0.0536(15) Uani 1 1 d . . . . .
H5 H 0.232163 0.477010 0.657735 0.064 Uiso 1 1 calc R U . . .
C24 C 0.3054(7) 0.5237(3) 0.5521(4) 0.0541(15) Uani 1 1 d . . . . .
H6 H 0.227212 0.506428 0.493985 0.065 Uiso 1 1 calc R U . . .
C25 C 0.4167(7) 0.5665(3) 0.5386(4) 0.0493(14) Uani 1 1 d . . . . .
H7 H 0.414823 0.577942 0.471380 0.059 Uiso 1 1 calc R U . . .
C26 C 0.5317(6) 0.5928(2) 0.6241(4) 0.0368(11) Uani 1 1 d . . . . .
H8 H 0.607093 0.622277 0.615544 0.044 Uiso 1 1 calc R U . . .
N1 N 0.7688(4) 0.66993(15) 0.9351(3) 0.0223(7) Uani 1 1 d . . . . .
N2 N 0.4975(4) 0.73626(17) 0.9140(3) 0.0299(8) Uani 1 1 d . . . . .
N3 N 0.6520(4) 0.60244(15) 0.8107(3) 0.0241(8) Uani 1 1 d . . . . .
Zn1 Zn 0.73969(6) 0.74862(2) 1.00968(4) 0.02832(13) Uani 1 1 d . . . . .
I1 I 0.89358(5) 0.84555(2) 0.98825(3) 0.04725(12) Uani 1 1 d . . . . .
I2 I 0.73316(4) 0.73781(2) 1.19564(2) 0.03189(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C14 1.381(6) . ?
C1 N1 1.381(5) . ?
C1 C2 1.433(6) . ?
C2 C3 1.406(6) . ?
C2 C7 1.422(6) . ?
C3 C4 1.363(7) . ?
C3 H12 0.9400 . ?
C4 C5 1.390(7) . ?
C4 H9 0.9400 . ?
C5 C6 1.366(7) . ?
C5 H10 0.9400 . ?
C6 C7 1.408(6) . ?
C6 H11 0.9400 . ?
C7 C8 1.461(7) . ?
C8 C9 1.412(6) . ?
C8 C13 1.427(6) . ?
C9 C10 1.356(7) . ?
C9 H13 0.9400 . ?
C10 C11 1.395(8) . ?
C10 H14 0.9400 . ?
C11 C12 1.371(7) . ?
C11 H15 0.9400 . ?
C12 C13 1.403(6) . ?
C12 H16 0.9400 . ?
C13 C14 1.441(6) . ?
C14 N3 1.395(5) . ?
C15 N1 1.341(5) . ?
C15 N3 1.360(5) . ?
C15 C16 1.472(6) . ?
C16 N2 1.344(5) . ?
C16 C17 1.391(6) . ?
C17 C18 1.378(7) . ?
C17 H3 0.9400 . ?
C18 C19 1.373(7) . ?
C18 H2 0.9400 . ?
C19 C20 1.375(7) . ?
C19 H1 0.9400 . ?
C20 N2 1.339(6) . ?
C20 H17 0.9400 . ?
C21 C26 1.371(6) . ?
C21 C22 1.374(6) . ?
C21 N3 1.451(5) . ?
C22 C23 1.391(7) . ?
C22 H4 0.9400 . ?
C23 C24 1.362(8) . ?
C23 H5 0.9400 . ?
C24 C25 1.380(8) . ?
C24 H6 0.9400 . ?
C25 C26 1.390(7) . ?
C25 H7 0.9400 . ?
C26 H8 0.9400 . ?
N1 Zn1 2.049(3) . ?
N2 Zn1 2.082(4) . ?
Zn1 I2 2.5482(6) . ?
Zn1 I1 2.5517(6) . ?

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
C14 C1 N1 109.8(4) . . ?
C14 C1 C2 122.5(4) . . ?
N1 C1 C2 127.7(4) . . ?
C3 C2 C7 120.3(4) . . ?
C3 C2 C1 123.3(4) . . ?
C7 C2 C1 116.4(4) . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H12 119.5 . . ?
C2 C3 H12 119.5 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H9 120.2 . . ?
C5 C4 H9 120.2 . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H10 119.8 . . ?
C4 C5 H10 119.8 . . ?
C5 C6 C7 122.5(5) . . ?
C5 C6 H11 118.8 . . ?
C7 C6 H11 118.8 . . ?
C6 C7 C2 116.2(4) . . ?
C6 C7 C8 122.8(4) . . ?
C2 C7 C8 120.9(4) . . ?
C9 C8 C13 116.8(4) . . ?
C9 C8 C7 121.8(4) . . ?
C13 C8 C7 121.4(4) . . ?
C10 C9 C8 122.5(5) . . ?
C10 C9 H13 118.8 . . ?
C8 C9 H13 118.8 . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 H14 119.7 . . ?
C11 C10 H14 119.7 . . ?
C12 C11 C10 119.2(5) . . ?
C12 C11 H15 120.4 . . ?
C10 C11 H15 120.4 . . ?
C11 C12 C13 121.6(5) . . ?
C11 C12 H16 119.2 . . ?
C13 C12 H16 119.2 . . ?
C12 C13 C8 119.4(4) . . ?
C12 C13 C14 125.0(4) . . ?
C8 C13 C14 115.5(4) . . ?
C1 C14 N3 106.0(3) . . ?
C1 C14 C13 123.0(4) . . ?
N3 C14 C13 130.9(4) . . ?
N1 C15 N3 111.5(3) . . ?
N1 C15 C16 119.8(4) . . ?
N3 C15 C16 128.7(4) . . ?
N2 C16 C17 121.0(4) . . ?
N2 C16 C15 112.6(4) . . ?
C17 C16 C15 126.4(4) . . ?
C18 C17 C16 118.8(5) . . ?
C18 C17 H3 120.6 . . ?
C16 C17 H3 120.6 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H2 119.9 . . ?
C17 C18 H2 119.9 . . ?
C18 C19 C20 118.0(4) . . ?
C18 C19 H1 121.0 . . ?
C20 C19 H1 121.0 . . ?
N2 C20 C19 122.8(5) . . ?
N2 C20 H17 118.6 . . ?
C19 C20 H17 118.6 . . ?
C26 C21 C22 121.5(4) . . ?
C26 C21 N3 118.8(4) . . ?
C22 C21 N3 119.7(4) . . ?
C21 C22 C23 119.1(5) . . ?
C21 C22 H4 120.4 . . ?
C23 C22 H4 120.4 . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H5 120.0 . . ?
C22 C23 H5 120.0 . . ?
C23 C24 C25 120.5(5) . . ?
C23 C24 H6 119.8 . . ?
C25 C24 H6 119.8 . . ?
C24 C25 C26 120.2(5) . . ?
C24 C25 H7 119.9 . . ?
C26 C25 H7 119.9 . . ?
C21 C26 C25 118.7(5) . . ?
C21 C26 H8 120.6 . . ?
C25 C26 H8 120.6 . . ?
C15 N1 C1 105.8(3) . . ?
C15 N1 Zn1 112.2(3) . . ?
C1 N1 Zn1 141.9(3) . . ?
C20 N2 C16 119.1(4) . . ?
C20 N2 Zn1 125.7(3) . . ?
C16 N2 Zn1 115.1(3) . . ?
C15 N3 C14 107.0(3) . . ?
C15 N3 C21 126.7(3) . . ?
C14 N3 C21 126.0(3) . . ?
N1 Zn1 N2 80.06(14) . . ?
N1 Zn1 I2 116.87(10) . . ?
N2 Zn1 I2 106.85(11) . . ?
N1 Zn1 I1 120.00(10) . . ?
N2 Zn1 I1 118.47(11) . . ?
I2 Zn1 I1 110.83(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
C14 C1 C2 C3 177.3(4) . . . . ?
N1 C1 C2 C3 -3.9(7) . . . . ?
C14 C1 C2 C7 -2.1(6) . . . . ?
N1 C1 C2 C7 176.7(4) . . . . ?
C7 C2 C3 C4 0.9(7) . . . . ?
C1 C2 C3 C4 -178.4(4) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C3 C4 C5 C6 -0.8(9) . . . . ?
C4 C5 C6 C7 1.2(9) . . . . ?
C5 C6 C7 C2 -0.5(7) . . . . ?
C5 C6 C7 C8 179.6(5) . . . . ?
C3 C2 C7 C6 -0.5(6) . . . . ?
C1 C2 C7 C6 178.9(4) . . . . ?
C3 C2 C7 C8 179.4(4) . . . . ?
C1 C2 C7 C8 -1.2(6) . . . . ?
C6 C7 C8 C9 4.9(7) . . . . ?
C2 C7 C8 C9 -175.0(4) . . . . ?
C6 C7 C8 C13 -175.6(4) . . . . ?
C2 C7 C8 C13 4.5(6) . . . . ?
C13 C8 C9 C10 1.8(7) . . . . ?
C7 C8 C9 C10 -178.7(4) . . . . ?
C8 C9 C10 C11 -0.3(8) . . . . ?
C9 C10 C11 C12 -1.1(8) . . . . ?
C10 C11 C12 C13 0.8(8) . . . . ?
C11 C12 C13 C8 0.8(7) . . . . ?
C11 C12 C13 C14 -176.3(5) . . . . ?
C9 C8 C13 C12 -2.1(6) . . . . ?
C7 C8 C13 C12 178.4(4) . . . . ?
C9 C8 C13 C14 175.3(4) . . . . ?
C7 C8 C13 C14 -4.2(6) . . . . ?
N1 C1 C14 N3 0.5(5) . . . . ?
C2 C1 C14 N3 179.5(4) . . . . ?
N1 C1 C14 C13 -176.7(4) . . . . ?
C2 C1 C14 C13 2.4(6) . . . . ?
C12 C13 C14 C1 178.1(4) . . . . ?
C8 C13 C14 C1 0.9(6) . . . . ?
C12 C13 C14 N3 1.7(7) . . . . ?
C8 C13 C14 N3 -175.5(4) . . . . ?
N1 C15 C16 N2 3.0(5) . . . . ?
N3 C15 C16 N2 179.9(4) . . . . ?
N1 C15 C16 C17 -175.3(4) . . . . ?
N3 C15 C16 C17 1.5(7) . . . . ?
N2 C16 C17 C18 -2.5(7) . . . . ?
C15 C16 C17 C18 175.7(5) . . . . ?
C16 C17 C18 C19 0.4(8) . . . . ?
C17 C18 C19 C20 1.2(8) . . . . ?
C18 C19 C20 N2 -0.8(8) . . . . ?
C26 C21 C22 C23 0.0(8) . . . . ?
N3 C21 C22 C23 179.2(5) . . . . ?
C21 C22 C23 C24 0.0(9) . . . . ?
C22 C23 C24 C25 0.3(10) . . . . ?
C23 C24 C25 C26 -0.7(9) . . . . ?
C22 C21 C26 C25 -0.4(7) . . . . ?
N3 C21 C26 C25 -179.6(4) . . . . ?
C24 C25 C26 C21 0.7(8) . . . . ?
N3 C15 N1 C1 0.4(4) . . . . ?
C16 C15 N1 C1 177.8(4) . . . . ?
N3 C15 N1 Zn1 177.6(3) . . . . ?
C16 C15 N1 Zn1 -5.0(5) . . . . ?
C14 C1 N1 C15 -0.6(4) . . . . ?
C2 C1 N1 C15 -179.5(4) . . . . ?
C14 C1 N1 Zn1 -176.4(3) . . . . ?
C2 C1 N1 Zn1 4.6(7) . . . . ?
C19 C20 N2 C16 -1.2(7) . . . . ?
C19 C20 N2 Zn1 -176.9(4) . . . . ?
C17 C16 N2 C20 2.9(7) . . . . ?
C15 C16 N2 C20 -175.5(4) . . . . ?
C17 C16 N2 Zn1 179.0(3) . . . . ?
C15 C16 N2 Zn1 0.6(5) . . . . ?
N1 C15 N3 C14 -0.1(5) . . . . ?
C16 C15 N3 C14 -177.2(4) . . . . ?
N1 C15 N3 C21 -174.2(4) . . . . ?
C16 C15 N3 C21 8.7(7) . . . . ?
C1 C14 N3 C15 -0.2(4) . . . . ?
C13 C14 N3 C15 176.6(4) . . . . ?
C1 C14 N3 C21 173.9(4) . . . . ?
C13 C14 N3 C21 -9.3(7) . . . . ?
C26 C21 N3 C15 90.7(5) . . . . ?
C22 C21 N3 C15 -88.5(5) . . . . ?
C26 C21 N3 C14 -82.3(5) . . . . ?
C22 C21 N3 C14 98.6(5) . . . . ?

_refine_diff_density_max         2.439
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.105



_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Ib_150K
_database_code_depnum_ccdc_archive 'CCDC 2060302'
loop_
_audit_author_name
_audit_author_address
'Igor Koshevoy'
;University of Eastern Finland
Finland
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-03-15 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         'C26 H17 I2 N3 Zn'
_chemical_formula_sum            'C26 H17 I2 N3 Zn'
_chemical_formula_weight         690.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4365(7)
_cell_length_b                   21.6792(18)
_cell_length_c                   13.4196(11)
_cell_angle_alpha                90
_cell_angle_beta                 107.913(2)
_cell_angle_gamma                90
_cell_volume                     2335.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      35.08

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    3.715
_shelx_estimated_absorpt_T_min   0.347
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_reflns_number            38178
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.851
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4609
_reflns_number_gt                3904
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v.4.6.3 (Brandenburg, 2020)'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'

_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)+(0.0432P)²+5.0159P] 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         4609
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
C1 C 0.1133(5) 0.1276(2) 0.5686(3) 0.0152(9) Uani 1 1 d . . . . .
C2 C -0.0582(5) 0.1253(2) 0.5059(3) 0.0161(9) Uani 1 1 d . . . . .
C3 C -0.1323(6) 0.1698(2) 0.4299(4) 0.0227(10) Uani 1 1 d . . . . .
H4 H -0.067393 0.202960 0.417357 0.027 Uiso 1 1 calc R U . . .
C4 C -0.2978(6) 0.1656(2) 0.3737(4) 0.0296(12) Uani 1 1 d . . . . .
H3 H -0.347903 0.196327 0.323501 0.036 Uiso 1 1 calc R U . . .
C5 C -0.3923(6) 0.1163(2) 0.3903(5) 0.0324(12) Uani 1 1 d . . . . .
H1 H -0.506553 0.113243 0.350434 0.039 Uiso 1 1 calc R U . . .
C6 C -0.3219(6) 0.0724(2) 0.4635(4) 0.0288(12) Uani 1 1 d . . . . .
H2 H -0.388875 0.039293 0.473869 0.035 Uiso 1 1 calc R U . . .
C7 C -0.1525(5) 0.0748(2) 0.5241(4) 0.0196(10) Uani 1 1 d . . . . .
C8 C -0.0770(6) 0.0279(2) 0.6018(4) 0.0190(10) Uani 1 1 d . . . . .
C9 C -0.1653(6) -0.0247(2) 0.6153(4) 0.0247(11) Uani 1 1 d . . . . .
H5 H -0.276634 -0.030174 0.571491 0.030 Uiso 1 1 calc R U . . .
C10 C -0.0964(7) -0.0685(2) 0.6895(4) 0.0300(12) Uani 1 1 d . . . . .
H6 H -0.160207 -0.103316 0.696770 0.036 Uiso 1 1 calc R U . . .
C11 C 0.0661(7) -0.0621(2) 0.7542(4) 0.0278(11) Uani 1 1 d . . . . .
H7 H 0.112946 -0.092146 0.806491 0.033 Uiso 1 1 calc R U . . .
C12 C 0.1592(6) -0.0124(2) 0.7426(4) 0.0241(10) Uani 1 1 d . . . . .
H8 H 0.271183 -0.008874 0.786305 0.029 Uiso 1 1 calc R U . . .
C13 C 0.0925(6) 0.0334(2) 0.6673(3) 0.0180(9) Uani 1 1 d . . . . .
C14 C 0.1812(5) 0.0852(2) 0.6458(3) 0.0155(9) Uani 1 1 d . . . . .
C15 C 0.3721(5) 0.15315(19) 0.6362(3) 0.0152(9) Uani 1 1 d . . . . .
C16 C 0.5275(5) 0.1878(2) 0.6492(3) 0.0158(9) Uani 1 1 d . . . . .
C17 C 0.6838(6) 0.1734(2) 0.7164(4) 0.0243(10) Uani 1 1 d . . . . .
H17 H 0.698268 0.139977 0.764097 0.029 Uiso 1 1 calc R U . . .
C18 C 0.8179(6) 0.2086(2) 0.7127(4) 0.0270(11) Uani 1 1 d . . . . .
H16 H 0.926237 0.199267 0.757744 0.032 Uiso 1 1 calc R U . . .
C19 C 0.7955(6) 0.2570(2) 0.6443(4) 0.0270(11) Uani 1 1 d . . . . .
H15 H 0.887350 0.281286 0.640708 0.032 Uiso 1 1 calc R U . . .
C20 C 0.6352(6) 0.2697(2) 0.5804(4) 0.0259(11) Uani 1 1 d . . . . .
H14 H 0.618577 0.303439 0.533095 0.031 Uiso 1 1 calc R U . . .
C21 C 0.4676(5) 0.0747(2) 0.7787(3) 0.0167(9) Uani 1 1 d . . . . .
C22 C 0.5787(6) 0.0313(2) 0.7654(4) 0.0256(11) Uani 1 1 d . . . . .
H9 H 0.576101 0.018873 0.696999 0.031 Uiso 1 1 calc R U . . .
C23 C 0.6934(7) 0.0061(3) 0.8521(4) 0.0360(13) Uani 1 1 d . . . . .
H10 H 0.771062 -0.023548 0.843353 0.043 Uiso 1 1 calc R U . . .
C24 C 0.6964(7) 0.0234(3) 0.9503(4) 0.0343(13) Uani 1 1 d . . . . .
H11 H 0.776454 0.006095 1.009849 0.041 Uiso 1 1 calc R U . . .
C25 C 0.5823(7) 0.0663(2) 0.9632(4) 0.0300(12) Uani 1 1 d . . . . .
H12 H 0.582764 0.077669 1.031663 0.036 Uiso 1 1 calc R U . . .
C26 C 0.4675(6) 0.0928(2) 0.8767(4) 0.0236(10) Uani 1 1 d . . . . .
H13 H 0.390501 0.122762 0.885093 0.028 Uiso 1 1 calc R U . . .
N1 N 0.2329(4) 0.16995(16) 0.5633(3) 0.0143(7) Uani 1 1 d . . . . .
N2 N 0.5035(5) 0.23630(18) 0.5830(3) 0.0192(8) Uani 1 1 d . . . . .
N3 N 0.3482(4) 0.10220(16) 0.6883(3) 0.0151(8) Uani 1 1 d . . . . .
Zn1 Zn 0.26126(6) 0.24871(2) 0.48778(4) 0.01747(13) Uani 1 1 d . . . . .
I1 I 0.10547(4) 0.34602(2) 0.50882(3) 0.02882(10) Uani 1 1 d . . . . .
I2 I 0.26788(4) 0.23815(2) 0.30091(2) 0.01999(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C14 1.372(6) . ?
C1 N1 1.382(5) . ?
C1 C2 1.434(6) . ?
C2 C3 1.402(6) . ?
C2 C7 1.419(6) . ?
C3 C4 1.371(7) . ?
C3 H4 0.9500 . ?
C4 C5 1.391(7) . ?
C4 H3 0.9500 . ?
C5 C6 1.366(7) . ?
C5 H1 0.9500 . ?
C6 C7 1.411(7) . ?
C6 H2 0.9500 . ?
C7 C8 1.454(7) . ?
C8 C9 1.406(6) . ?
C8 C13 1.435(6) . ?
C9 C10 1.368(7) . ?
C9 H5 0.9500 . ?
C10 C11 1.386(7) . ?
C10 H6 0.9500 . ?
C11 C12 1.370(7) . ?
C11 H7 0.9500 . ?
C12 C13 1.405(7) . ?
C12 H8 0.9500 . ?
C13 C14 1.427(6) . ?
C14 N3 1.397(6) . ?
C15 N1 1.327(6) . ?
C15 N3 1.356(5) . ?
C15 C16 1.474(6) . ?
C16 N2 1.351(6) . ?
C16 C17 1.385(6) . ?
C17 C18 1.378(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.367(7) . ?
C18 H16 0.9500 . ?
C19 C20 1.388(7) . ?
C19 H15 0.9500 . ?
C20 N2 1.336(6) . ?
C20 H14 0.9500 . ?
C21 C26 1.372(6) . ?
C21 C22 1.379(6) . ?
C21 N3 1.445(5) . ?
C22 C23 1.377(7) . ?
C22 H9 0.9500 . ?
C23 C24 1.364(8) . ?
C23 H10 0.9500 . ?
C24 C25 1.388(7) . ?
C24 H11 0.9500 . ?
C25 C26 1.386(7) . ?
C25 H12 0.9500 . ?
C26 H13 0.9500 . ?
N1 Zn1 2.037(4) . ?
N2 Zn1 2.068(4) . ?
Zn1 I2 2.5358(6) . ?
Zn1 I1 2.5468(6) . ?

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
C14 C1 N1 110.0(4) . . ?
C14 C1 C2 122.1(4) . . ?
N1 C1 C2 127.9(4) . . ?
C3 C2 C7 120.5(4) . . ?
C3 C2 C1 123.1(4) . . ?
C7 C2 C1 116.3(4) . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 H4 119.8 . . ?
C2 C3 H4 119.8 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H3 120.0 . . ?
C5 C4 H3 120.0 . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H1 119.8 . . ?
C4 C5 H1 119.8 . . ?
C5 C6 C7 121.9(5) . . ?
C5 C6 H2 119.0 . . ?
C7 C6 H2 119.0 . . ?
C6 C7 C2 116.8(4) . . ?
C6 C7 C8 122.1(4) . . ?
C2 C7 C8 121.2(4) . . ?
C9 C8 C13 117.1(4) . . ?
C9 C8 C7 121.8(4) . . ?
C13 C8 C7 121.1(4) . . ?
C10 C9 C8 122.2(5) . . ?
C10 C9 H5 118.9 . . ?
C8 C9 H5 118.9 . . ?
C9 C10 C11 120.3(5) . . ?
C9 C10 H6 119.9 . . ?
C11 C10 H6 119.9 . . ?
C12 C11 C10 119.9(5) . . ?
C12 C11 H7 120.1 . . ?
C10 C11 H7 120.1 . . ?
C11 C12 C13 121.4(5) . . ?
C11 C12 H8 119.3 . . ?
C13 C12 H8 119.3 . . ?
C12 C13 C14 125.7(4) . . ?
C12 C13 C8 119.0(4) . . ?
C14 C13 C8 115.2(4) . . ?
C1 C14 N3 105.4(4) . . ?
C1 C14 C13 123.8(4) . . ?
N3 C14 C13 130.6(4) . . ?
N1 C15 N3 111.5(4) . . ?
N1 C15 C16 120.0(4) . . ?
N3 C15 C16 128.5(4) . . ?
N2 C16 C17 121.6(4) . . ?
N2 C16 C15 111.8(4) . . ?
C17 C16 C15 126.6(4) . . ?
C18 C17 C16 118.6(4) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H16 119.9 . . ?
C17 C18 H16 119.9 . . ?
C18 C19 C20 118.3(4) . . ?
C18 C19 H15 120.9 . . ?
C20 C19 H15 120.9 . . ?
N2 C20 C19 122.4(5) . . ?
N2 C20 H14 118.8 . . ?
C19 C20 H14 118.8 . . ?
C26 C21 C22 121.4(4) . . ?
C26 C21 N3 118.8(4) . . ?
C22 C21 N3 119.9(4) . . ?
C23 C22 C21 119.4(5) . . ?
C23 C22 H9 120.3 . . ?
C21 C22 H9 120.3 . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H10 119.8 . . ?
C22 C23 H10 119.8 . . ?
C23 C24 C25 119.8(5) . . ?
C23 C24 H11 120.1 . . ?
C25 C24 H11 120.1 . . ?
C26 C25 C24 120.4(5) . . ?
C26 C25 H12 119.8 . . ?
C24 C25 H12 119.8 . . ?
C21 C26 C25 118.6(5) . . ?
C21 C26 H13 120.7 . . ?
C25 C26 H13 120.7 . . ?
C15 N1 C1 105.9(4) . . ?
C15 N1 Zn1 112.6(3) . . ?
C1 N1 Zn1 141.4(3) . . ?
C20 N2 C16 118.8(4) . . ?
C20 N2 Zn1 125.8(3) . . ?
C16 N2 Zn1 115.3(3) . . ?
C15 N3 C14 107.2(3) . . ?
C15 N3 C21 126.4(4) . . ?
C14 N3 C21 126.1(4) . . ?
N1 Zn1 N2 80.12(14) . . ?
N1 Zn1 I2 117.27(10) . . ?
N2 Zn1 I2 106.34(11) . . ?
N1 Zn1 I1 119.71(10) . . ?
N2 Zn1 I1 119.00(11) . . ?
I2 Zn1 I1 110.70(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
C14 C1 C2 C3 176.9(4) . . . . ?
N1 C1 C2 C3 -3.0(7) . . . . ?
C14 C1 C2 C7 -3.2(6) . . . . ?
N1 C1 C2 C7 176.9(4) . . . . ?
C7 C2 C3 C4 1.3(7) . . . . ?
C1 C2 C3 C4 -178.8(4) . . . . ?
C2 C3 C4 C5 -1.4(8) . . . . ?
C3 C4 C5 C6 1.0(8) . . . . ?
C4 C5 C6 C7 -0.4(8) . . . . ?
C5 C6 C7 C2 0.3(7) . . . . ?
C5 C6 C7 C8 -179.8(5) . . . . ?
C3 C2 C7 C6 -0.7(6) . . . . ?
C1 C2 C7 C6 179.4(4) . . . . ?
C3 C2 C7 C8 179.3(4) . . . . ?
C1 C2 C7 C8 -0.6(6) . . . . ?
C6 C7 C8 C9 4.9(7) . . . . ?
C2 C7 C8 C9 -175.2(4) . . . . ?
C6 C7 C8 C13 -175.8(4) . . . . ?
C2 C7 C8 C13 4.1(6) . . . . ?
C13 C8 C9 C10 1.9(7) . . . . ?
C7 C8 C9 C10 -178.7(4) . . . . ?
C8 C9 C10 C11 -0.5(8) . . . . ?
C9 C10 C11 C12 -1.2(8) . . . . ?
C10 C11 C12 C13 1.3(7) . . . . ?
C11 C12 C13 C14 -176.8(4) . . . . ?
C11 C12 C13 C8 0.2(7) . . . . ?
C9 C8 C13 C12 -1.8(6) . . . . ?
C7 C8 C13 C12 178.9(4) . . . . ?
C9 C8 C13 C14 175.6(4) . . . . ?
C7 C8 C13 C14 -3.8(6) . . . . ?
N1 C1 C14 N3 -0.4(5) . . . . ?
C2 C1 C14 N3 179.7(4) . . . . ?
N1 C1 C14 C13 -176.5(4) . . . . ?
C2 C1 C14 C13 3.6(7) . . . . ?
C12 C13 C14 C1 177.2(4) . . . . ?
C8 C13 C14 C1 0.0(6) . . . . ?
C12 C13 C14 N3 2.1(7) . . . . ?
C8 C13 C14 N3 -175.0(4) . . . . ?
N1 C15 C16 N2 2.3(6) . . . . ?
N3 C15 C16 N2 179.9(4) . . . . ?
N1 C15 C16 C17 -175.3(4) . . . . ?
N3 C15 C16 C17 2.3(8) . . . . ?
N2 C16 C17 C18 -2.1(7) . . . . ?
C15 C16 C17 C18 175.3(5) . . . . ?
C16 C17 C18 C19 0.6(8) . . . . ?
C17 C18 C19 C20 0.6(8) . . . . ?
C18 C19 C20 N2 -0.4(8) . . . . ?
C26 C21 C22 C23 -0.9(7) . . . . ?
N3 C21 C22 C23 179.1(4) . . . . ?
C21 C22 C23 C24 0.6(8) . . . . ?
C22 C23 C24 C25 0.5(9) . . . . ?
C23 C24 C25 C26 -1.4(8) . . . . ?
C22 C21 C26 C25 0.0(7) . . . . ?
N3 C21 C26 C25 180.0(4) . . . . ?
C24 C25 C26 C21 1.2(8) . . . . ?
N3 C15 N1 C1 -0.1(5) . . . . ?
C16 C15 N1 C1 177.9(4) . . . . ?
N3 C15 N1 Zn1 177.3(3) . . . . ?
C16 C15 N1 Zn1 -4.7(5) . . . . ?
C14 C1 N1 C15 0.3(5) . . . . ?
C2 C1 N1 C15 -179.8(4) . . . . ?
C14 C1 N1 Zn1 -175.9(3) . . . . ?
C2 C1 N1 Zn1 4.0(7) . . . . ?
C19 C20 N2 C16 -1.0(7) . . . . ?
C19 C20 N2 Zn1 -177.4(4) . . . . ?
C17 C16 N2 C20 2.3(7) . . . . ?
C15 C16 N2 C20 -175.5(4) . . . . ?
C17 C16 N2 Zn1 179.1(4) . . . . ?
C15 C16 N2 Zn1 1.3(5) . . . . ?
N1 C15 N3 C14 -0.1(5) . . . . ?
C16 C15 N3 C14 -177.9(4) . . . . ?
N1 C15 N3 C21 -173.7(4) . . . . ?
C16 C15 N3 C21 8.5(7) . . . . ?
C1 C14 N3 C15 0.3(4) . . . . ?
C13 C14 N3 C15 176.1(4) . . . . ?
C1 C14 N3 C21 173.9(4) . . . . ?
C13 C14 N3 C21 -10.3(7) . . . . ?
C26 C21 N3 C15 91.7(5) . . . . ?
C22 C21 N3 C15 -88.3(6) . . . . ?
C26 C21 N3 C14 -80.7(6) . . . . ?
C22 C21 N3 C14 99.3(5) . . . . ?

_refine_diff_density_max         2.910
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.128



_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Ib_270K
_database_code_depnum_ccdc_archive 'CCDC 2060307'
loop_
_audit_author_name
_audit_author_address
'Igor Koshevoy'
;University of Eastern Finland
Finland
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-03-15 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         'C26 H17 I2 N3 Zn'
_chemical_formula_sum            'C26 H17 I2 N3 Zn'
_chemical_formula_weight         690.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4628(4)
_cell_length_b                   21.8839(10)
_cell_length_c                   13.5501(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.7620(10)
_cell_angle_gamma                90
_cell_volume                     2389.84(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    270(2)
_cell_measurement_reflns_used    7457
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      29.97
_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    3.630
_shelx_estimated_absorpt_T_min   0.428
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      270(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       "φ scans and ω scans'_diffrn_source"
_diffrn_reflns_number            31650
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.832
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4700
_reflns_number_gt                3659
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v.4.6.3 (Brandenburg, 2020)'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'

_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)+(0.0406P)²+2.2590P] 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         4700
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0778
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
C1 C 0.1122(5) 0.37206(19) 0.0710(3) 0.0273(10) Uani 1 1 d . . . . .
C2 C -0.0580(5) 0.3748(2) 0.0088(3) 0.0291(10) Uani 1 1 d . . . . .
C3 C -0.1332(6) 0.3303(2) -0.0659(4) 0.0373(11) Uani 1 1 d . . . . .
H7 H -0.070620 0.297666 -0.077313 0.045 Uiso 1 1 calc R U . . .
C4 C -0.2957(6) 0.3346(3) -0.1214(4) 0.0520(15) Uani 1 1 d . . . . .
H4 H -0.343968 0.305132 -0.170931 0.062 Uiso 1 1 calc R U . . .
C5 C -0.3902(6) 0.3832(3) -0.1041(5) 0.0576(16) Uani 1 1 d . . . . .
H6 H -0.502355 0.385543 -0.141175 0.069 Uiso 1 1 calc R U . . .
C6 C -0.3196(6) 0.4272(2) -0.0333(5) 0.0485(14) Uani 1 1 d . . . . .
H5 H -0.384451 0.459814 -0.024336 0.058 Uiso 1 1 calc R U . . .
C7 C -0.1514(5) 0.4250(2) 0.0266(4) 0.0332(11) Uani 1 1 d . . . . .
C8 C -0.0748(6) 0.4716(2) 0.1030(4) 0.0340(11) Uani 1 1 d . . . . .
C9 C -0.1629(6) 0.5244(2) 0.1156(4) 0.0435(13) Uani 1 1 d . . . . .
H11 H -0.271089 0.529808 0.072765 0.052 Uiso 1 1 calc R U . . .
C10 C -0.0949(7) 0.5673(2) 0.1880(4) 0.0517(15) Uani 1 1 d . . . . .
H10 H -0.156774 0.601349 0.194475 0.062 Uiso 1 1 calc R U . . .
C11 C 0.0676(7) 0.5608(2) 0.2531(5) 0.0517(14) Uani 1 1 d . . . . .
H9 H 0.113042 0.589930 0.303806 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1595(7) 0.5115(2) 0.2421(4) 0.0434(12) Uani 1 1 d . . . . .
H8 H 0.268554 0.507898 0.284526 0.052 Uiso 1 1 calc R U . . .
C13 C 0.0922(6) 0.4662(2) 0.1680(3) 0.0313(10) Uani 1 1 d . . . . .
C14 C 0.1823(5) 0.41437(19) 0.1472(3) 0.0274(9) Uani 1 1 d . . . . .
C15 C 0.3710(5) 0.34659(19) 0.1378(3) 0.0254(9) Uani 1 1 d . . . . .
C16 C 0.5255(5) 0.3119(2) 0.1510(3) 0.0280(10) Uani 1 1 d . . . . .
C17 C 0.6808(6) 0.3260(2) 0.2175(4) 0.0397(12) Uani 1 1 d . . . . .
H3 H 0.694882 0.358623 0.263366 0.048 Uiso 1 1 calc R U . . .
C18 C 0.8146(6) 0.2907(3) 0.2146(4) 0.0464(13) Uani 1 1 d . . . . .
H2 H 0.920142 0.299670 0.258410 0.056 Uiso 1 1 calc R U . . .
C19 C 0.7921(6) 0.2428(3) 0.1474(4) 0.0480(14) Uani 1 1 d . . . . .
H17 H 0.881443 0.218987 0.144029 0.058 Uiso 1 1 calc R U . . .
C20 C 0.6339(6) 0.2305(2) 0.0848(4) 0.0456(13) Uani 1 1 d . . . . .
H1 H 0.617767 0.197677 0.039104 0.055 Uiso 1 1 calc R U . . .
C21 C 0.4674(5) 0.42503(19) 0.2782(3) 0.0287(10) Uani 1 1 d . . . . .
C22 C 0.4686(6) 0.4072(2) 0.3753(4) 0.0407(12) Uani 1 1 d . . . . .
H12 H 0.394098 0.377996 0.384038 0.049 Uiso 1 1 calc R U . . .
C23 C 0.5835(7) 0.4337(3) 0.4606(4) 0.0551(15) Uani 1 1 d . . . . .
H13 H 0.585277 0.422576 0.527146 0.066 Uiso 1 1 calc R U . . .
C24 C 0.6946(8) 0.4762(3) 0.4470(5) 0.0616(17) Uani 1 1 d . . . . .
H14 H 0.772450 0.493332 0.504316 0.074 Uiso 1 1 calc R U . . .
C25 C 0.6908(7) 0.4933(3) 0.3500(5) 0.0596(16) Uani 1 1 d . . . . .
H15 H 0.765861 0.522265 0.341177 0.072 Uiso 1 1 calc R U . . .
C26 C 0.5762(7) 0.4680(2) 0.2644(4) 0.0458(13) Uani 1 1 d . . . . .
H16 H 0.572967 0.480111 0.198017 0.055 Uiso 1 1 calc R U . . .
N1 N 0.2310(4) 0.32996(15) 0.0656(3) 0.0257(8) Uani 1 1 d . . . . .
N2 N 0.5022(5) 0.26365(18) 0.0867(3) 0.0344(9) Uani 1 1 d . . . . .
N3 N 0.3478(4) 0.39744(16) 0.1895(3) 0.0277(8) Uani 1 1 d . . . . .
Zn1 Zn 0.26000(7) 0.25141(2) -0.00883(4) 0.03197(14) Uani 1 1 d . . . . .
I1 I 0.26650(4) 0.26231(2) -0.19431(2) 0.03613(10) Uani 1 1 d . . . . .
I2 I 0.10673(5) 0.15461(2) 0.01288(3) 0.05369(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C14 1.379(6) . ?
C1 N1 1.382(5) . ?
C1 C2 1.431(6) . ?
C2 C3 1.408(6) . ?
C2 C7 1.416(6) . ?
C3 C4 1.354(7) . ?
C3 H7 0.9300 . ?
C4 C5 1.393(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.363(8) . ?
C5 H6 0.9300 . ?
C6 C7 1.408(7) . ?
C6 H5 0.9300 . ?
C7 C8 1.457(7) . ?
C8 C9 1.413(6) . ?
C8 C13 1.424(6) . ?
C9 C10 1.353(7) . ?
C9 H11 0.9300 . ?
C10 C11 1.396(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.364(7) . ?
C11 H9 0.9300 . ?
C12 C13 1.403(6) . ?
C12 H8 0.9300 . ?
C13 C14 1.441(6) . ?
C14 N3 1.392(5) . ?
C15 N1 1.336(5) . ?
C15 N3 1.361(5) . ?
C15 C16 1.474(6) . ?
C16 N2 1.345(6) . ?
C16 C17 1.383(6) . ?
C17 C18 1.381(7) . ?
C17 H3 0.9300 . ?
C18 C19 1.364(7) . ?
C18 H2 0.9300 . ?
C19 C20 1.376(7) . ?
C19 H17 0.9300 . ?
C20 N2 1.337(6) . ?
C20 H1 0.9300 . ?
C21 C26 1.369(6) . ?
C21 C22 1.370(6) . ?
C21 N3 1.446(5) . ?
C22 C23 1.389(7) . ?
C22 H12 0.9300 . ?
C23 C24 1.375(8) . ?
C23 H13 0.9300 . ?
C24 C25 1.357(8) . ?
C24 H14 0.9300 . ?
C25 C26 1.381(7) . ?
C25 H15 0.9300 . ?
C26 H16 0.9300 . ?
N1 Zn1 2.046(3) . ?
N2 Zn1 2.081(4) . ?
Zn1 I1 2.5418(6) . ?
Zn1 I2 2.5474(6) . ?

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
C14 C1 N1 109.5(4) . . ?
C14 C1 C2 122.6(4) . . ?
N1 C1 C2 127.9(4) . . ?
C3 C2 C7 120.3(4) . . ?
C3 C2 C1 123.2(4) . . ?
C7 C2 C1 116.4(4) . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H7 119.6 . . ?
C2 C3 H7 119.6 . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H6 119.7 . . ?
C4 C5 H6 119.7 . . ?
C5 C6 C7 122.0(5) . . ?
C5 C6 H5 119.0 . . ?
C7 C6 H5 119.0 . . ?
C6 C7 C2 116.6(4) . . ?
C6 C7 C8 122.5(4) . . ?
C2 C7 C8 120.9(4) . . ?
C9 C8 C13 117.0(4) . . ?
C9 C8 C7 121.5(4) . . ?
C13 C8 C7 121.5(4) . . ?
C10 C9 C8 122.1(5) . . ?
C10 C9 H11 118.9 . . ?
C8 C9 H11 118.9 . . ?
C9 C10 C11 120.4(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.7(5) . . ?
C12 C11 H9 120.1 . . ?
C10 C11 H9 120.1 . . ?
C11 C12 C13 121.1(5) . . ?
C11 C12 H8 119.4 . . ?
C13 C12 H8 119.4 . . ?
C12 C13 C8 119.6(4) . . ?
C12 C13 C14 125.0(4) . . ?
C8 C13 C14 115.4(4) . . ?
C1 C14 N3 106.2(4) . . ?
C1 C14 C13 122.9(4) . . ?
N3 C14 C13 130.9(4) . . ?
N1 C15 N3 111.4(4) . . ?
N1 C15 C16 120.3(4) . . ?
N3 C15 C16 128.3(4) . . ?
N2 C16 C17 121.3(4) . . ?
N2 C16 C15 112.1(4) . . ?
C17 C16 C15 126.6(4) . . ?
C18 C17 C16 118.8(5) . . ?
C18 C17 H3 120.6 . . ?
C16 C17 H3 120.6 . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 H2 120.0 . . ?
C17 C18 H2 120.0 . . ?
C18 C19 C20 118.3(5) . . ?
C18 C19 H17 120.9 . . ?
C20 C19 H17 120.9 . . ?
N2 C20 C19 122.8(5) . . ?
N2 C20 H1 118.6 . . ?
C19 C20 H1 118.6 . . ?
C26 C21 C22 121.2(4) . . ?
C26 C21 N3 120.2(4) . . ?
C22 C21 N3 118.5(4) . . ?
C21 C22 C23 118.6(5) . . ?
C21 C22 H12 120.7 . . ?
C23 C22 H12 120.7 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H13 119.8 . . ?
C22 C23 H13 119.8 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H14 120.0 . . ?
C23 C24 H14 120.0 . . ?
C24 C25 C26 120.4(5) . . ?
C24 C25 H15 119.8 . . ?
C26 C25 H15 119.8 . . ?
C21 C26 C25 119.4(5) . . ?
C21 C26 H16 120.3 . . ?
C25 C26 H16 120.3 . . ?
C15 N1 C1 106.1(3) . . ?
C15 N1 Zn1 112.1(3) . . ?
C1 N1 Zn1 141.7(3) . . ?
C20 N2 C16 118.8(4) . . ?
C20 N2 Zn1 125.9(3) . . ?
C16 N2 Zn1 115.2(3) . . ?
C15 N3 C14 106.9(3) . . ?
C15 N3 C21 126.5(3) . . ?
C14 N3 C21 126.3(3) . . ?
N1 Zn1 N2 80.12(14) . . ?
N1 Zn1 I1 116.81(10) . . ?
N2 Zn1 I1 106.80(11) . . ?
N1 Zn1 I2 119.99(10) . . ?
N2 Zn1 I2 118.34(11) . . ?
I1 Zn1 I2 110.95(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
C14 C1 C2 C3 -176.9(4) . . . . ?
N1 C1 C2 C3 4.1(7) . . . . ?
C14 C1 C2 C7 2.3(6) . . . . ?
N1 C1 C2 C7 -176.6(4) . . . . ?
C7 C2 C3 C4 -0.4(7) . . . . ?
C1 C2 C3 C4 178.8(5) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C3 C4 C5 C6 1.4(9) . . . . ?
C4 C5 C6 C7 -1.6(9) . . . . ?
C5 C6 C7 C2 0.8(8) . . . . ?
C5 C6 C7 C8 -179.6(5) . . . . ?
C3 C2 C7 C6 0.2(7) . . . . ?
C1 C2 C7 C6 -179.0(4) . . . . ?
C3 C2 C7 C8 -179.4(4) . . . . ?
C1 C2 C7 C8 1.3(6) . . . . ?
C6 C7 C8 C9 -4.8(7) . . . . ?
C2 C7 C8 C9 174.8(4) . . . . ?
C6 C7 C8 C13 175.5(4) . . . . ?
C2 C7 C8 C13 -4.9(7) . . . . ?
C13 C8 C9 C10 -2.0(7) . . . . ?
C7 C8 C9 C10 178.2(5) . . . . ?
C8 C9 C10 C11 0.4(8) . . . . ?
C9 C10 C11 C12 1.4(9) . . . . ?
C10 C11 C12 C13 -1.6(8) . . . . ?
C11 C12 C13 C8 0.0(7) . . . . ?
C11 C12 C13 C14 176.6(5) . . . . ?
C9 C8 C13 C12 1.8(6) . . . . ?
C7 C8 C13 C12 -178.5(4) . . . . ?
C9 C8 C13 C14 -175.1(4) . . . . ?
C7 C8 C13 C14 4.6(6) . . . . ?
N1 C1 C14 N3 -0.2(5) . . . . ?
C2 C1 C14 N3 -179.3(4) . . . . ?
N1 C1 C14 C13 176.6(4) . . . . ?
C2 C1 C14 C13 -2.5(7) . . . . ?
C12 C13 C14 C1 -177.8(4) . . . . ?
C8 C13 C14 C1 -1.0(6) . . . . ?
C12 C13 C14 N3 -1.8(8) . . . . ?
C8 C13 C14 N3 174.9(4) . . . . ?
N1 C15 C16 N2 -2.3(6) . . . . ?
N3 C15 C16 N2 179.6(4) . . . . ?
N1 C15 C16 C17 175.7(4) . . . . ?
N3 C15 C16 C17 -2.4(7) . . . . ?
N2 C16 C17 C18 2.3(7) . . . . ?
C15 C16 C17 C18 -175.5(5) . . . . ?
C16 C17 C18 C19 -0.4(8) . . . . ?
C17 C18 C19 C20 -0.9(9) . . . . ?
C18 C19 C20 N2 0.3(9) . . . . ?
C26 C21 C22 C23 -0.1(8) . . . . ?
N3 C21 C22 C23 180.0(4) . . . . ?
C21 C22 C23 C24 -0.9(8) . . . . ?
C22 C23 C24 C25 1.1(10) . . . . ?
C23 C24 C25 C26 -0.3(10) . . . . ?
C22 C21 C26 C25 0.9(8) . . . . ?
N3 C21 C26 C25 -179.2(5) . . . . ?
C24 C25 C26 C21 -0.7(9) . . . . ?
N3 C15 N1 C1 0.1(5) . . . . ?
C16 C15 N1 C1 -178.3(4) . . . . ?
N3 C15 N1 Zn1 -177.4(3) . . . . ?
C16 C15 N1 Zn1 4.2(5) . . . . ?
C14 C1 N1 C15 0.1(5) . . . . ?
C2 C1 N1 C15 179.1(4) . . . . ?
C14 C1 N1 Zn1 176.4(3) . . . . ?
C2 C1 N1 Zn1 -4.6(7) . . . . ?
C19 C20 N2 C16 1.5(8) . . . . ?
C19 C20 N2 Zn1 177.1(4) . . . . ?
C17 C16 N2 C20 -2.8(7) . . . . ?
C15 C16 N2 C20 175.3(4) . . . . ?
C17 C16 N2 Zn1 -178.9(4) . . . . ?
C15 C16 N2 Zn1 -0.8(5) . . . . ?
N1 C15 N3 C14 -0.2(5) . . . . ?
C16 C15 N3 C14 178.0(4) . . . . ?
N1 C15 N3 C21 174.1(4) . . . . ?
C16 C15 N3 C21 -7.6(7) . . . . ?
C1 C14 N3 C15 0.3(5) . . . . ?
C13 C14 N3 C15 -176.2(4) . . . . ?
C1 C14 N3 C21 -174.1(4) . . . . ?
C13 C14 N3 C21 9.4(7) . . . . ?
C26 C21 N3 C15 88.7(6) . . . . ?
C22 C21 N3 C15 -91.4(5) . . . . ?
C26 C21 N3 C14 -98.0(6) . . . . ?
C22 C21 N3 C14 81.9(6) . . . . ?

_refine_diff_density_max         2.260
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.101



_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Ib_210K
_database_code_depnum_ccdc_archive 'CCDC 2060303'
loop_
_audit_author_name
_audit_author_address
'Igor Koshevoy'
;University of Eastern Finland
Finland
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-03-15 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         'C26 H17 I2 N3 Zn'
_chemical_formula_sum            'C26 H17 I2 N3 Zn'
_chemical_formula_weight         690.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4568(3)
_cell_length_b                   21.8093(8)
_cell_length_c                   13.4962(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.8530(10)
_cell_angle_gamma                90
_cell_volume                     2369.33(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.40

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    3.662
_shelx_estimated_absorpt_T_min   0.425
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      210(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_reflns_number            39204
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.840
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4662
_reflns_number_gt                3932
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v.4.6.3 (Brandenburg, 2020)'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'

_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)+(0.0308P)²+5.8602P] 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         4662
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0741
_refine_ls_wR_factor_gt          0.0704
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
C1 C 0.1129(5) 0.37224(18) 0.0703(3) 0.0210(8) Uani 1 1 d . . . . .
C2 C -0.0584(5) 0.37471(19) 0.0073(3) 0.0235(9) Uani 1 1 d . . . . .
C3 C -0.1324(5) 0.3305(2) -0.0678(4) 0.0305(10) Uani 1 1 d . . . . .
H17 H -0.068523 0.297652 -0.079790 0.037 Uiso 1 1 calc R U . . .
C4 C -0.2969(6) 0.3346(2) -0.1239(4) 0.0387(12) Uani 1 1 d . . . . .
H16 H -0.345821 0.304608 -0.173823 0.046 Uiso 1 1 calc R U . . .
C5 C -0.3917(6) 0.3832(2) -0.1070(4) 0.0443(13) Uani 1 1 d . . . . .
H10 H -0.505069 0.385811 -0.145015 0.053 Uiso 1 1 calc R U . . .
C6 C -0.3203(6) 0.4273(2) -0.0350(4) 0.0387(12) Uani 1 1 d . . . . .
H11 H -0.385955 0.460255 -0.025654 0.046 Uiso 1 1 calc R U . . .
C7 C -0.1519(5) 0.4251(2) 0.0254(3) 0.0256(9) Uani 1 1 d . . . . .
C8 C -0.0756(5) 0.47187(19) 0.1025(3) 0.0268(9) Uani 1 1 d . . . . .
C9 C -0.1638(6) 0.5246(2) 0.1160(4) 0.0338(11) Uani 1 1 d . . . . .
H15 H -0.273753 0.529860 0.073051 0.041 Uiso 1 1 calc R U . . .
C10 C -0.0951(6) 0.5680(2) 0.1888(4) 0.0394(12) Uani 1 1 d . . . . .
H14 H -0.157840 0.602498 0.195435 0.047 Uiso 1 1 calc R U . . .
C11 C 0.0667(7) 0.5618(2) 0.2533(4) 0.0397(12) Uani 1 1 d . . . . .
H13 H 0.113020 0.591507 0.304358 0.048 Uiso 1 1 calc R U . . .
C12 C 0.1596(6) 0.5118(2) 0.2423(4) 0.0328(10) Uani 1 1 d . . . . .
H12 H 0.269756 0.508021 0.285660 0.039 Uiso 1 1 calc R U . . .
C13 C 0.0920(5) 0.46636(19) 0.1671(3) 0.0247(9) Uani 1 1 d . . . . .
C14 C 0.1817(5) 0.41466(18) 0.1464(3) 0.0218(8) Uani 1 1 d . . . . .
C15 C 0.3714(5) 0.34674(18) 0.1372(3) 0.0207(8) Uani 1 1 d . . . . .
C16 C 0.5258(5) 0.31226(19) 0.1498(3) 0.0215(9) Uani 1 1 d . . . . .
C17 C 0.6819(5) 0.3261(2) 0.2167(4) 0.0324(10) Uani 1 1 d . . . . .
H1 H 0.696260 0.358913 0.263755 0.039 Uiso 1 1 calc R U . . .
C18 C 0.8157(6) 0.2911(2) 0.2134(4) 0.0376(11) Uani 1 1 d . . . . .
H2 H 0.922424 0.300236 0.257981 0.045 Uiso 1 1 calc R U . . .
C19 C 0.7933(6) 0.2428(2) 0.1450(4) 0.0372(11) Uani 1 1 d . . . . .
H3 H 0.883853 0.218959 0.141094 0.045 Uiso 1 1 calc R U . . .
C20 C 0.6347(6) 0.2303(2) 0.0824(4) 0.0359(11) Uani 1 1 d . . . . .
H4 H 0.617960 0.196985 0.036089 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4678(5) 0.42517(18) 0.2787(3) 0.0230(9) Uani 1 1 d . . . . .
C22 C 0.4684(6) 0.4073(2) 0.3764(3) 0.0312(10) Uani 1 1 d . . . . .
H9 H 0.392560 0.377872 0.385169 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5836(7) 0.4338(2) 0.4618(4) 0.0430(13) Uani 1 1 d . . . . .
H8 H 0.584947 0.422563 0.529274 0.052 Uiso 1 1 calc R U . . .
C24 C 0.6960(7) 0.4764(3) 0.4489(4) 0.0471(14) Uani 1 1 d . . . . .
H7 H 0.775028 0.493393 0.507356 0.056 Uiso 1 1 calc R U . . .
C25 C 0.6923(7) 0.4937(3) 0.3512(4) 0.0461(13) Uani 1 1 d . . . . .
H5 H 0.768298 0.523059 0.342496 0.055 Uiso 1 1 calc R U . . .
C26 C 0.5776(6) 0.4684(2) 0.2648(4) 0.0351(11) Uani 1 1 d . . . . .
H6 H 0.574671 0.480526 0.197433 0.042 Uiso 1 1 calc R U . . .
N1 N 0.2318(4) 0.33015(15) 0.0643(3) 0.0198(7) Uani 1 1 d . . . . .
N2 N 0.5033(4) 0.26366(17) 0.0851(3) 0.0266(8) Uani 1 1 d . . . . .
N3 N 0.3479(4) 0.39773(15) 0.1889(3) 0.0217(7) Uani 1 1 d . . . . .
Zn1 Zn 0.26051(6) 0.25137(2) -0.01062(4) 0.02449(12) Uani 1 1 d . . . . .
I1 I 0.26709(3) 0.26208(2) -0.19698(2) 0.02775(9) Uani 1 1 d . . . . .
I2 I 0.10603(4) 0.15430(2) 0.01064(3) 0.04080(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C14 1.372(6) . ?
C1 N1 1.382(5) . ?
C1 C2 1.438(6) . ?
C2 C3 1.401(6) . ?
C2 C7 1.418(6) . ?
C3 C4 1.368(6) . ?
C3 H17 0.9400 . ?
C4 C5 1.389(7) . ?
C4 H16 0.9400 . ?
C5 C6 1.369(7) . ?
C5 H10 0.9400 . ?
C6 C7 1.408(6) . ?
C6 H11 0.9400 . ?
C7 C8 1.459(6) . ?
C8 C9 1.412(6) . ?
C8 C13 1.423(6) . ?
C9 C10 1.361(7) . ?
C9 H15 0.9400 . ?
C10 C11 1.385(7) . ?
C10 H14 0.9400 . ?
C11 C12 1.377(6) . ?
C11 H13 0.9400 . ?
C12 C13 1.409(6) . ?
C12 H12 0.9400 . ?
C13 C14 1.434(6) . ?
C14 N3 1.395(5) . ?
C15 N1 1.334(5) . ?
C15 N3 1.360(5) . ?
C15 C16 1.470(5) . ?
C16 N2 1.349(5) . ?
C16 C17 1.385(6) . ?
C17 C18 1.377(6) . ?
C17 H1 0.9400 . ?
C18 C19 1.376(7) . ?
C18 H2 0.9400 . ?
C19 C20 1.375(7) . ?
C19 H3 0.9400 . ?
C20 N2 1.339(6) . ?
C20 H4 0.9400 . ?
C21 C22 1.374(6) . ?
C21 C26 1.376(6) . ?
C21 N3 1.450(5) . ?
C22 C23 1.386(7) . ?
C22 H9 0.9400 . ?
C23 C24 1.377(7) . ?
C23 H8 0.9400 . ?
C24 C25 1.363(7) . ?
C24 H7 0.9400 . ?
C25 C26 1.383(7) . ?
C25 H5 0.9400 . ?
C26 H6 0.9400 . ?
N1 Zn1 2.046(3) . ?
N2 Zn1 2.081(3) . ?
Zn1 I1 2.5434(6) . ?
Zn1 I2 2.5497(6) . ?

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
C14 C1 N1 110.0(3) . . ?
C14 C1 C2 122.4(4) . . ?
N1 C1 C2 127.5(4) . . ?
C3 C2 C7 120.7(4) . . ?
C3 C2 C1 123.2(4) . . ?
C7 C2 C1 116.1(4) . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H17 119.8 . . ?
C2 C3 H17 119.8 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H16 120.0 . . ?
C5 C4 H16 120.0 . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H10 120.0 . . ?
C4 C5 H10 120.0 . . ?
C5 C6 C7 122.4(4) . . ?
C5 C6 H11 118.8 . . ?
C7 C6 H11 118.8 . . ?
C6 C7 C2 116.4(4) . . ?
C6 C7 C8 122.5(4) . . ?
C2 C7 C8 121.1(4) . . ?
C9 C8 C13 117.1(4) . . ?
C9 C8 C7 121.7(4) . . ?
C13 C8 C7 121.2(4) . . ?
C10 C9 C8 122.3(5) . . ?
C10 C9 H15 118.8 . . ?
C8 C9 H15 118.8 . . ?
C9 C10 C11 120.4(4) . . ?
C9 C10 H14 119.8 . . ?
C11 C10 H14 119.8 . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H13 120.1 . . ?
C10 C11 H13 120.1 . . ?
C11 C12 C13 121.0(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 119.3(4) . . ?
C12 C13 C14 124.9(4) . . ?
C8 C13 C14 115.7(4) . . ?
C1 C14 N3 105.8(3) . . ?
C1 C14 C13 123.2(4) . . ?
N3 C14 C13 130.9(4) . . ?
N1 C15 N3 111.4(3) . . ?
N1 C15 C16 120.0(4) . . ?
N3 C15 C16 128.6(4) . . ?
N2 C16 C17 120.7(4) . . ?
N2 C16 C15 112.5(3) . . ?
C17 C16 C15 126.8(4) . . ?
C18 C17 C16 119.1(4) . . ?
C18 C17 H1 120.4 . . ?
C16 C17 H1 120.4 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H2 120.0 . . ?
C17 C18 H2 120.0 . . ?
C20 C19 C18 118.1(4) . . ?
C20 C19 H3 120.9 . . ?
C18 C19 H3 120.9 . . ?
N2 C20 C19 122.5(4) . . ?
N2 C20 H4 118.8 . . ?
C19 C20 H4 118.8 . . ?
C22 C21 C26 121.4(4) . . ?
C22 C21 N3 118.8(4) . . ?
C26 C21 N3 119.8(4) . . ?
C21 C22 C23 118.3(4) . . ?
C21 C22 H9 120.8 . . ?
C23 C22 H9 120.8 . . ?
C24 C23 C22 120.8(5) . . ?
C24 C23 H8 119.6 . . ?
C22 C23 H8 119.6 . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 H7 120.1 . . ?
C23 C24 H7 120.1 . . ?
C24 C25 C26 120.5(5) . . ?
C24 C25 H5 119.8 . . ?
C26 C25 H5 119.8 . . ?
C21 C26 C25 119.1(4) . . ?
C21 C26 H6 120.4 . . ?
C25 C26 H6 120.4 . . ?
C15 N1 C1 105.8(3) . . ?
C15 N1 Zn1 112.3(3) . . ?
C1 N1 Zn1 141.8(3) . . ?
C20 N2 C16 119.4(4) . . ?
C20 N2 Zn1 125.6(3) . . ?
C16 N2 Zn1 114.8(3) . . ?
C15 N3 C14 107.0(3) . . ?
C15 N3 C21 126.3(3) . . ?
C14 N3 C21 126.3(3) . . ?
N1 Zn1 N2 80.15(13) . . ?
N1 Zn1 I1 116.99(9) . . ?
N2 Zn1 I1 106.59(10) . . ?
N1 Zn1 I2 119.94(9) . . ?
N2 Zn1 I2 118.63(10) . . ?
I1 Zn1 I2 110.78(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
C14 C1 C2 C3 -177.4(4) . . . . ?
N1 C1 C2 C3 4.0(7) . . . . ?
C14 C1 C2 C7 2.3(6) . . . . ?
N1 C1 C2 C7 -176.3(4) . . . . ?
C7 C2 C3 C4 -1.0(7) . . . . ?
C1 C2 C3 C4 178.7(4) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
C3 C4 C5 C6 0.7(8) . . . . ?
C4 C5 C6 C7 -1.2(8) . . . . ?
C5 C6 C7 C2 0.6(7) . . . . ?
C5 C6 C7 C8 -179.7(5) . . . . ?
C3 C2 C7 C6 0.5(6) . . . . ?
C1 C2 C7 C6 -179.2(4) . . . . ?
C3 C2 C7 C8 -179.2(4) . . . . ?
C1 C2 C7 C8 1.1(6) . . . . ?
C6 C7 C8 C9 -4.5(7) . . . . ?
C2 C7 C8 C9 175.2(4) . . . . ?
C6 C7 C8 C13 176.0(4) . . . . ?
C2 C7 C8 C13 -4.4(6) . . . . ?
C13 C8 C9 C10 -1.6(6) . . . . ?
C7 C8 C9 C10 178.8(4) . . . . ?
C8 C9 C10 C11 0.1(7) . . . . ?
C9 C10 C11 C12 1.2(7) . . . . ?
C10 C11 C12 C13 -0.8(7) . . . . ?
C11 C12 C13 C8 -0.8(7) . . . . ?
C11 C12 C13 C14 176.5(4) . . . . ?
C9 C8 C13 C12 2.0(6) . . . . ?
C7 C8 C13 C12 -178.4(4) . . . . ?
C9 C8 C13 C14 -175.6(4) . . . . ?
C7 C8 C13 C14 4.0(6) . . . . ?
N1 C1 C14 N3 -0.4(4) . . . . ?
C2 C1 C14 N3 -179.3(4) . . . . ?
N1 C1 C14 C13 176.2(4) . . . . ?
C2 C1 C14 C13 -2.6(6) . . . . ?
C12 C13 C14 C1 -178.0(4) . . . . ?
C8 C13 C14 C1 -0.6(6) . . . . ?
C12 C13 C14 N3 -2.3(7) . . . . ?
C8 C13 C14 N3 175.1(4) . . . . ?
N1 C15 C16 N2 -2.9(5) . . . . ?
N3 C15 C16 N2 180.0(4) . . . . ?
N1 C15 C16 C17 175.5(4) . . . . ?
N3 C15 C16 C17 -1.6(7) . . . . ?
N2 C16 C17 C18 2.8(7) . . . . ?
C15 C16 C17 C18 -175.6(4) . . . . ?
C16 C17 C18 C19 -0.6(8) . . . . ?
C17 C18 C19 C20 -1.1(8) . . . . ?
C18 C19 C20 N2 0.8(8) . . . . ?
C26 C21 C22 C23 -0.3(7) . . . . ?
N3 C21 C22 C23 180.0(4) . . . . ?
C21 C22 C23 C24 -0.8(8) . . . . ?
C22 C23 C24 C25 1.3(9) . . . . ?
C23 C24 C25 C26 -0.7(9) . . . . ?
C22 C21 C26 C25 0.9(7) . . . . ?
N3 C21 C26 C25 -179.4(4) . . . . ?
C24 C25 C26 C21 -0.4(8) . . . . ?
N3 C15 N1 C1 -0.5(4) . . . . ?
C16 C15 N1 C1 -178.1(3) . . . . ?
N3 C15 N1 Zn1 -177.5(2) . . . . ?
C16 C15 N1 Zn1 4.9(4) . . . . ?
C14 C1 N1 C15 0.6(4) . . . . ?
C2 C1 N1 C15 179.3(4) . . . . ?
C14 C1 N1 Zn1 176.1(3) . . . . ?
C2 C1 N1 Zn1 -5.1(7) . . . . ?
C19 C20 N2 C16 1.3(7) . . . . ?
C19 C20 N2 Zn1 176.9(4) . . . . ?
C17 C16 N2 C20 -3.1(6) . . . . ?
C15 C16 N2 C20 175.5(4) . . . . ?
C17 C16 N2 Zn1 -179.2(3) . . . . ?
C15 C16 N2 Zn1 -0.7(4) . . . . ?
N1 C15 N3 C14 0.2(4) . . . . ?
C16 C15 N3 C14 177.6(4) . . . . ?
N1 C15 N3 C21 174.0(4) . . . . ?
C16 C15 N3 C21 -8.7(6) . . . . ?
C1 C14 N3 C15 0.1(4) . . . . ?
C13 C14 N3 C15 -176.2(4) . . . . ?
C1 C14 N3 C21 -173.6(4) . . . . ?
C13 C14 N3 C21 10.1(7) . . . . ?
C22 C21 N3 C15 -91.4(5) . . . . ?
C26 C21 N3 C15 88.8(5) . . . . ?
C22 C21 N3 C14 81.1(5) . . . . ?
C26 C21 N3 C14 -98.7(5) . . . . ?

_refine_diff_density_max         2.415
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.105



_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Ia
_database_code_depnum_ccdc_archive 'CCDC 2060304'
loop_
_audit_author_name
_audit_author_address
'Igor Koshevoy'
;University of Eastern Finland
Finland
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-03-15 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         'C26 H17 I2 N3 Zn, C H2 Cl2'
_chemical_formula_sum            'C27 H19 Cl2 I2 N3 Zn'
_chemical_formula_weight         775.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.9526(8)
_cell_length_b                   12.4604(11)
_cell_length_c                   13.1177(11)
_cell_angle_alpha                91.271(4)
_cell_angle_beta                 105.489(4)
_cell_angle_gamma                105.098(4)
_cell_volume                     1354.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      40.97

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    3.404
_shelx_estimated_absorpt_T_min   0.396
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            71811
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.619
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7921
_reflns_number_gt                6639
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v.4.6.3 (Brandenburg, 2020)'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'

_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)+(0.0300P)²+3.3835P] 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         7921
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0815
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
C1 C 0.9175(3) 0.5728(2) 0.2041(2) 0.0183(5) Uani 1 1 d . . . . .
C2 C 1.0216(3) 0.5227(3) 0.1648(2) 0.0205(5) Uani 1 1 d . . . . .
C3 C 1.0174(4) 0.4099(3) 0.1716(2) 0.0254(6) Uani 1 1 d . . . . .
H3 H 0.941895 0.362581 0.201547 0.031 Uiso 1 1 calc R U . . .
C4 C 1.1239(4) 0.3676(3) 0.1345(3) 0.0304(7) Uani 1 1 d . . . . .
H4 H 1.121636 0.291265 0.139081 0.036 Uiso 1 1 calc R U . . .
C5 C 1.2339(4) 0.4368(4) 0.0905(3) 0.0350(8) Uani 1 1 d . . . . .
H5 H 1.307508 0.407699 0.065992 0.042 Uiso 1 1 calc R U . . .
C6 C 1.2372(4) 0.5463(3) 0.0824(3) 0.0315(7) Uani 1 1 d . . . . .
H6 H 1.312768 0.591982 0.051462 0.038 Uiso 1 1 calc R U . . .
C7 C 1.1310(3) 0.5934(3) 0.1187(2) 0.0236(6) Uani 1 1 d . . . . .
C8 C 1.1321(3) 0.7101(3) 0.1091(2) 0.0247(6) Uani 1 1 d . . . . .
C9 C 1.2302(4) 0.7782(3) 0.0546(3) 0.0336(8) Uani 1 1 d . . . . .
H9 H 1.298092 0.747865 0.024972 0.040 Uiso 1 1 calc R U . . .
C10 C 1.2301(4) 0.8871(4) 0.0431(3) 0.0395(9) Uani 1 1 d . . . . .
H10 H 1.296239 0.930483 0.004628 0.047 Uiso 1 1 calc R U . . .
C11 C 1.1357(4) 0.9343(3) 0.0863(3) 0.0369(8) Uani 1 1 d . . . . .
H11 H 1.138453 1.010448 0.078914 0.044 Uiso 1 1 calc R U . . .
C12 C 1.0366(4) 0.8714(3) 0.1405(3) 0.0301(7) Uani 1 1 d . . . . .
H12 H 0.972108 0.904588 0.170892 0.036 Uiso 1 1 calc R U . . .
C13 C 1.0308(3) 0.7590(3) 0.1510(2) 0.0225(6) Uani 1 1 d . . . . .
C14 C 0.9251(3) 0.6844(2) 0.1995(2) 0.0198(5) Uani 1 1 d . . . . .
C15 C 0.7344(3) 0.6019(2) 0.2723(2) 0.0185(5) Uani 1 1 d . . . . .
C16 C 0.5974(3) 0.5750(2) 0.3187(2) 0.0200(5) Uani 1 1 d . . . . .
C17 C 0.5117(4) 0.6472(3) 0.3389(3) 0.0256(6) Uani 1 1 d . . . . .
H19 H 0.544425 0.724134 0.328809 0.031 Uiso 1 1 calc R U . . .
C18 C 0.3769(4) 0.6044(3) 0.3743(3) 0.0293(7) Uani 1 1 d . . . . .
H18 H 0.315992 0.652120 0.388504 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3319(4) 0.4933(3) 0.3887(3) 0.0288(7) Uani 1 1 d . . . . .
H17 H 0.239102 0.462654 0.411801 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4243(4) 0.4268(3) 0.3689(2) 0.0263(6) Uani 1 1 d . . . . .
H16 H 0.394294 0.349984 0.379939 0.032 Uiso 1 1 calc R U . . .
C21 C 0.7745(3) 0.8064(2) 0.2610(2) 0.0194(5) Uani 1 1 d . . . . .
C22 C 0.6695(4) 0.8413(3) 0.1793(3) 0.0262(6) Uani 1 1 d . . . . .
H22 H 0.615926 0.795312 0.114289 0.031 Uiso 1 1 calc R U . . .
C23 C 0.6445(4) 0.9447(3) 0.1947(3) 0.0314(7) Uani 1 1 d . . . . .
H23 H 0.573208 0.970296 0.139543 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7218(4) 1.0103(3) 0.2887(3) 0.0347(8) Uani 1 1 d . . . . .
H24 H 0.705033 1.081675 0.297889 0.042 Uiso 1 1 calc R U . . .
C25 C 0.8238(5) 0.9736(3) 0.3703(3) 0.0368(8) Uani 1 1 d . . . . .
H25 H 0.874840 1.018783 0.435955 0.044 Uiso 1 1 calc R U . . .
C26 C 0.8516(4) 0.8705(3) 0.3562(3) 0.0284(7) Uani 1 1 d . . . . .
H26 H 0.922640 0.844792 0.411492 0.034 Uiso 1 1 calc R U . . .
C27 C 0.6335(6) 0.9570(4) 0.6488(4) 0.0525(12) Uani 1 1 d . . . . .
H27A H 0.523841 0.913818 0.606774 0.063 Uiso 1 1 calc R U . . .
H27B H 0.632941 0.967257 0.723771 0.063 Uiso 1 1 calc R U . . .
N1 N 0.7988(3) 0.5229(2) 0.24989(19) 0.0187(4) Uani 1 1 d . . . . .
N2 N 0.5547(3) 0.4661(2) 0.3349(2) 0.0209(5) Uani 1 1 d . . . . .
N3 N 0.8079(3) 0.7018(2) 0.2448(2) 0.0195(5) Uani 1 1 d . . . . .
Cl1 Cl 0.7723(2) 0.88202(12) 0.64058(15) 0.0781(4) Uani 1 1 d . . . . .
Cl2 Cl 0.68432(16) 1.08823(10) 0.60063(10) 0.0583(3) Uani 1 1 d . . . . .
Zn1 Zn 0.69561(4) 0.37340(3) 0.29411(3) 0.02117(8) Uani 1 1 d . . . . .
I1 I 0.88424(3) 0.31434(2) 0.45007(2) 0.02805(6) Uani 1 1 d . . . . .
I2 I 0.50989(2) 0.22807(2) 0.14295(2) 0.02455(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.375(4) . ?
C1 C14 1.378(4) . ?
C1 C2 1.439(4) . ?
C2 C3 1.403(4) . ?
C2 C7 1.411(4) . ?
C3 C4 1.386(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.364(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.413(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.459(5) . ?
C8 C9 1.406(5) . ?
C8 C13 1.427(4) . ?
C9 C10 1.369(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.400(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.433(4) . ?
C14 N3 1.395(4) . ?
C15 N1 1.327(4) . ?
C15 N3 1.354(4) . ?
C15 C16 1.476(4) . ?
C16 N2 1.349(4) . ?
C16 C17 1.388(4) . ?
C17 C18 1.390(4) . ?
C17 H19 0.9500 . ?
C18 C19 1.370(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(5) . ?
C19 H17 0.9500 . ?
C20 N2 1.338(4) . ?
C20 H16 0.9500 . ?
C21 C26 1.372(4) . ?
C21 C22 1.384(4) . ?
C21 N3 1.434(4) . ?
C22 C23 1.383(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.369(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 Cl2 1.759(5) . ?
C27 Cl1 1.761(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N1 Zn1 2.024(2) . ?
N2 Zn1 2.075(3) . ?
Zn1 I1 2.5392(4) . ?
Zn1 I2 2.5469(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C14 109.3(3) . . ?
N1 C1 C2 128.4(3) . . ?
C14 C1 C2 122.3(3) . . ?
C3 C2 C7 120.8(3) . . ?
C3 C2 C1 122.7(3) . . ?
C7 C2 C1 116.5(3) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 121.7(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C6 117.2(3) . . ?
C2 C7 C8 120.7(3) . . ?
C6 C7 C8 122.1(3) . . ?
C9 C8 C13 117.1(3) . . ?
C9 C8 C7 120.9(3) . . ?
C13 C8 C7 121.9(3) . . ?
C10 C9 C8 121.6(3) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.0(3) . . ?
C12 C13 C14 124.9(3) . . ?
C8 C13 C14 115.1(3) . . ?
C1 C14 N3 105.8(2) . . ?
C1 C14 C13 123.3(3) . . ?
N3 C14 C13 130.8(3) . . ?
N1 C15 N3 111.2(3) . . ?
N1 C15 C16 120.7(3) . . ?
N3 C15 C16 128.1(3) . . ?
N2 C16 C17 121.5(3) . . ?
N2 C16 C15 111.7(3) . . ?
C17 C16 C15 126.7(3) . . ?
C16 C17 C18 118.5(3) . . ?
C16 C17 H19 120.7 . . ?
C18 C17 H19 120.7 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 118.6(3) . . ?
C18 C19 H17 120.7 . . ?
C20 C19 H17 120.7 . . ?
N2 C20 C19 122.7(3) . . ?
N2 C20 H16 118.7 . . ?
C19 C20 H16 118.7 . . ?
C26 C21 C22 121.9(3) . . ?
C26 C21 N3 118.8(3) . . ?
C22 C21 N3 119.3(3) . . ?
C23 C22 C21 118.4(3) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.5(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 118.7(3) . . ?
C21 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
Cl2 C27 Cl1 110.8(3) . . ?
Cl2 C27 H27A 109.5 . . ?
Cl1 C27 H27A 109.5 . . ?
Cl2 C27 H27B 109.5 . . ?
Cl1 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C15 N1 C1 106.7(2) . . ?
C15 N1 Zn1 112.12(19) . . ?
C1 N1 Zn1 141.2(2) . . ?
C20 N2 C16 118.9(3) . . ?
C20 N2 Zn1 126.4(2) . . ?
C16 N2 Zn1 114.60(19) . . ?
C15 N3 C14 107.0(2) . . ?
C15 N3 C21 126.7(2) . . ?
C14 N3 C21 126.2(2) . . ?
N1 Zn1 N2 80.75(10) . . ?
N1 Zn1 I1 112.62(7) . . ?
N2 Zn1 I1 115.06(7) . . ?
N1 Zn1 I2 115.59(7) . . ?
N2 Zn1 I2 106.58(7) . . ?
I1 Zn1 I2 119.672(16) . . ?

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
N1 C1 C2 C3 -2.0(5) . . . . ?
C14 C1 C2 C3 178.3(3) . . . . ?
N1 C1 C2 C7 178.4(3) . . . . ?
C14 C1 C2 C7 -1.3(4) . . . . ?
C7 C2 C3 C4 1.2(4) . . . . ?
C1 C2 C3 C4 -178.4(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C4 C5 C6 C7 0.6(5) . . . . ?
C3 C2 C7 C6 -1.4(4) . . . . ?
C1 C2 C7 C6 178.3(3) . . . . ?
C3 C2 C7 C8 178.3(3) . . . . ?
C1 C2 C7 C8 -2.0(4) . . . . ?
C5 C6 C7 C2 0.5(5) . . . . ?
C5 C6 C7 C8 -179.2(3) . . . . ?
C2 C7 C8 C9 -174.1(3) . . . . ?
C6 C7 C8 C9 5.7(5) . . . . ?
C2 C7 C8 C13 3.7(4) . . . . ?
C6 C7 C8 C13 -176.6(3) . . . . ?
C13 C8 C9 C10 0.7(5) . . . . ?
C7 C8 C9 C10 178.6(3) . . . . ?
C8 C9 C10 C11 1.1(6) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C11 C12 C13 C8 2.4(5) . . . . ?
C11 C12 C13 C14 -175.8(3) . . . . ?
C9 C8 C13 C12 -2.5(4) . . . . ?
C7 C8 C13 C12 179.6(3) . . . . ?
C9 C8 C13 C14 175.9(3) . . . . ?
C7 C8 C13 C14 -2.0(4) . . . . ?
N1 C1 C14 N3 0.5(3) . . . . ?
C2 C1 C14 N3 -179.8(3) . . . . ?
N1 C1 C14 C13 -176.6(3) . . . . ?
C2 C1 C14 C13 3.1(4) . . . . ?
C12 C13 C14 C1 176.9(3) . . . . ?
C8 C13 C14 C1 -1.4(4) . . . . ?
C12 C13 C14 N3 0.7(5) . . . . ?
C8 C13 C14 N3 -177.7(3) . . . . ?
N1 C15 C16 N2 1.1(4) . . . . ?
N3 C15 C16 N2 179.4(3) . . . . ?
N1 C15 C16 C17 -175.1(3) . . . . ?
N3 C15 C16 C17 3.2(5) . . . . ?
N2 C16 C17 C18 -1.5(5) . . . . ?
C15 C16 C17 C18 174.4(3) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C17 C18 C19 C20 1.0(5) . . . . ?
C18 C19 C20 N2 -1.0(5) . . . . ?
C26 C21 C22 C23 1.0(5) . . . . ?
N3 C21 C22 C23 -177.1(3) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C22 C23 C24 C25 -1.1(6) . . . . ?
C23 C24 C25 C26 1.6(6) . . . . ?
C22 C21 C26 C25 -0.5(5) . . . . ?
N3 C21 C26 C25 177.6(3) . . . . ?
C24 C25 C26 C21 -0.8(6) . . . . ?
N3 C15 N1 C1 -1.1(3) . . . . ?
C16 C15 N1 C1 177.5(3) . . . . ?
N3 C15 N1 Zn1 178.33(19) . . . . ?
C16 C15 N1 Zn1 -3.1(3) . . . . ?
C14 C1 N1 C15 0.3(3) . . . . ?
C2 C1 N1 C15 -179.4(3) . . . . ?
C14 C1 N1 Zn1 -178.8(2) . . . . ?
C2 C1 N1 Zn1 1.5(5) . . . . ?
C19 C20 N2 C16 -0.3(4) . . . . ?
C19 C20 N2 Zn1 -176.2(2) . . . . ?
C17 C16 N2 C20 1.5(4) . . . . ?
C15 C16 N2 C20 -174.9(3) . . . . ?
C17 C16 N2 Zn1 177.9(2) . . . . ?
C15 C16 N2 Zn1 1.5(3) . . . . ?
N1 C15 N3 C14 1.4(3) . . . . ?
C16 C15 N3 C14 -177.0(3) . . . . ?
N1 C15 N3 C21 -177.5(3) . . . . ?
C16 C15 N3 C21 4.1(5) . . . . ?
C1 C14 N3 C15 -1.1(3) . . . . ?
C13 C14 N3 C15 175.7(3) . . . . ?
C1 C14 N3 C21 177.7(3) . . . . ?
C13 C14 N3 C21 -5.5(5) . . . . ?
C26 C21 N3 C15 86.5(4) . . . . ?
C22 C21 N3 C15 -95.4(4) . . . . ?
C26 C21 N3 C14 -92.1(4) . . . . ?
C22 C21 N3 C14 86.0(4) . . . . ?

_refine_diff_density_max         2.030
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.123



_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Ib_295K
_database_code_depnum_ccdc_archive 'CCDC 2060305'
loop_
_audit_author_name
_audit_author_address
'Igor Koshevoy'
;University of Eastern Finland
Finland
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-03-15 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         'C26 H17 I2 N3 Zn'
_chemical_formula_sum            'C26 H17 I2 N3 Zn'
_chemical_formula_weight         690.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4603(4)
_cell_length_b                   21.9109(9)
_cell_length_c                   13.5774(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.7070(10)
_cell_angle_gamma                90
_cell_volume                     2397.64(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8904
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      30.51

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    3.618
_shelx_estimated_absorpt_T_min   0.429
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       "φ scans and ω scans'_diffrn_source"
_diffrn_reflns_number            31961
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.828
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4711
_reflns_number_gt                3601
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v.4.6.3 (Brandenburg, 2020)'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'

_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)+(0.0466P)²+1.3922P] 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         4711
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
C1 C 0.1121(5) 0.3721(2) 0.0717(3) 0.0302(10) Uani 1 1 d . . . . .
C2 C -0.0577(5) 0.3745(2) 0.0098(3) 0.0313(10) Uani 1 1 d . . . . .
C3 C -0.1325(6) 0.3304(2) -0.0645(4) 0.0426(12) Uani 1 1 d . . . . .
H4 H -0.069871 0.297941 -0.076276 0.051 Uiso 1 1 calc R U . . .
C4 C -0.2959(7) 0.3347(3) -0.1195(5) 0.0582(16) Uani 1 1 d . . . . .
H3 H -0.344846 0.305097 -0.168380 0.070 Uiso 1 1 calc R U . . .
C5 C -0.3890(6) 0.3831(3) -0.1026(5) 0.0626(17) Uani 1 1 d . . . . .
H1 H -0.500985 0.385705 -0.139800 0.075 Uiso 1 1 calc R U . . .
C6 C -0.3182(6) 0.4270(3) -0.0321(5) 0.0548(15) Uani 1 1 d . . . . .
H2 H -0.383084 0.459578 -0.023136 0.066 Uiso 1 1 calc R U . . .
C7 C -0.1510(5) 0.4248(2) 0.0273(4) 0.0368(11) Uani 1 1 d . . . . .
C8 C -0.0739(6) 0.4716(2) 0.1036(4) 0.0375(11) Uani 1 1 d . . . . .
C9 C -0.1613(7) 0.5242(2) 0.1162(5) 0.0490(14) Uani 1 1 d . . . . .
H5 H -0.269390 0.529432 0.073371 0.059 Uiso 1 1 calc R U . . .
C10 C -0.0949(8) 0.5673(3) 0.1878(5) 0.0586(16) Uani 1 1 d . . . . .
H6 H -0.156987 0.601258 0.194110 0.070 Uiso 1 1 calc R U . . .
C11 C 0.0673(8) 0.5605(2) 0.2522(5) 0.0584(16) Uani 1 1 d . . . . .
H7 H 0.113317 0.589732 0.302469 0.070 Uiso 1 1 calc R U . . .
C12 C 0.1582(7) 0.5112(2) 0.2415(4) 0.0504(14) Uani 1 1 d . . . . .
H8 H 0.266792 0.507440 0.284427 0.060 Uiso 1 1 calc R U . . .
C13 C 0.0926(6) 0.4660(2) 0.1679(4) 0.0352(11) Uani 1 1 d . . . . .
C14 C 0.1820(6) 0.41473(19) 0.1473(3) 0.0306(10) Uani 1 1 d . . . . .
C15 C 0.3709(5) 0.34647(19) 0.1385(3) 0.0280(10) Uani 1 1 d . . . . .
C16 C 0.5250(6) 0.3119(2) 0.1515(3) 0.0326(10) Uani 1 1 d . . . . .
C17 C 0.6801(6) 0.3259(3) 0.2175(4) 0.0465(13) Uani 1 1 d . . . . .
H17 H 0.694245 0.358712 0.262934 0.056 Uiso 1 1 calc R U . . .
C18 C 0.8139(6) 0.2907(3) 0.2152(4) 0.0522(14) Uani 1 1 d . . . . .
H16 H 0.919257 0.299567 0.259045 0.063 Uiso 1 1 calc R U . . .
C19 C 0.7913(7) 0.2426(3) 0.1483(5) 0.0542(15) Uani 1 1 d . . . . .
H15 H 0.880638 0.218896 0.144903 0.065 Uiso 1 1 calc R U . . .
C20 C 0.6334(7) 0.2303(3) 0.0861(4) 0.0515(14) Uani 1 1 d . . . . .
H14 H 0.617341 0.197474 0.040675 0.062 Uiso 1 1 calc R U . . .
C21 C 0.4668(6) 0.4249(2) 0.2784(3) 0.0329(10) Uani 1 1 d . . . . .
C22 C 0.4690(7) 0.4070(2) 0.3748(4) 0.0460(13) Uani 1 1 d . . . . .
H9 H 0.395354 0.377565 0.383678 0.055 Uiso 1 1 calc R U . . .
C23 C 0.5837(8) 0.4338(3) 0.4600(4) 0.0641(17) Uani 1 1 d . . . . .
H10 H 0.585926 0.422746 0.526576 0.077 Uiso 1 1 calc R U . . .
C24 C 0.6933(8) 0.4765(3) 0.4458(5) 0.0700(18) Uani 1 1 d . . . . .
H11 H 0.770689 0.493899 0.502835 0.084 Uiso 1 1 calc R U . . .
C25 C 0.6898(8) 0.4935(3) 0.3495(5) 0.0677(18) Uani 1 1 d . . . . .
H12 H 0.764366 0.522598 0.340545 0.081 Uiso 1 1 calc R U . . .
C26 C 0.5753(7) 0.4678(2) 0.2640(4) 0.0518(14) Uani 1 1 d . . . . .
H13 H 0.572164 0.479492 0.197558 0.062 Uiso 1 1 calc R U . . .
N1 N 0.2311(4) 0.32973(16) 0.0664(3) 0.0288(8) Uani 1 1 d . . . . .
N2 N 0.5019(5) 0.26347(18) 0.0881(3) 0.0365(9) Uani 1 1 d . . . . .
N3 N 0.3472(4) 0.39719(16) 0.1897(3) 0.0306(8) Uani 1 1 d . . . . .
Zn1 Zn 0.25971(7) 0.25142(2) -0.00785(4) 0.03552(15) Uani 1 1 d . . . . .
I1 I 0.26614(4) 0.26247(2) -0.19285(2) 0.04026(11) Uani 1 1 d . . . . .
I2 I 0.10707(6) 0.15477(2) 0.01406(3) 0.06028(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C14 1.380(6) . ?
C1 N1 1.388(5) . ?
C1 C2 1.427(6) . ?
C2 C3 1.401(7) . ?
C2 C7 1.418(6) . ?
C3 C4 1.360(7) . ?
C3 H4 0.9300 . ?
C4 C5 1.381(8) . ?
C4 H3 0.9300 . ?
C5 C6 1.361(8) . ?
C5 H1 0.9300 . ?
C6 C7 1.400(7) . ?
C6 H2 0.9300 . ?
C7 C8 1.461(7) . ?
C8 C9 1.407(7) . ?
C8 C13 1.419(7) . ?
C9 C10 1.349(8) . ?
C9 H5 0.9300 . ?
C10 C11 1.392(8) . ?
C10 H6 0.9300 . ?
C11 C12 1.360(7) . ?
C11 H7 0.9300 . ?
C12 C13 1.396(7) . ?
C12 H8 0.9300 . ?
C13 C14 1.429(6) . ?
C14 N3 1.394(6) . ?
C15 N1 1.337(5) . ?
C15 N3 1.357(5) . ?
C15 C16 1.471(6) . ?
C16 N2 1.342(6) . ?
C16 C17 1.381(6) . ?
C17 C18 1.379(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.365(8) . ?
C18 H16 0.9300 . ?
C19 C20 1.373(8) . ?
C19 H15 0.9300 . ?
C20 N2 1.336(6) . ?
C20 H14 0.9300 . ?
C21 C22 1.361(6) . ?
C21 C26 1.369(7) . ?
C21 N3 1.450(5) . ?
C22 C23 1.393(7) . ?
C22 H9 0.9300 . ?
C23 C24 1.372(8) . ?
C23 H10 0.9300 . ?
C24 C25 1.351(8) . ?
C24 H11 0.9300 . ?
C25 C26 1.386(8) . ?
C25 H12 0.9300 . ?
C26 H13 0.9300 . ?
N1 Zn1 2.041(3) . ?
N2 Zn1 2.083(4) . ?
Zn1 I1 2.5405(6) . ?
Zn1 I2 2.5443(7) . ?

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
C14 C1 N1 109.7(4) . . ?
C14 C1 C2 122.7(4) . . ?
N1 C1 C2 127.6(4) . . ?
C3 C2 C7 120.3(4) . . ?
C3 C2 C1 123.5(4) . . ?
C7 C2 C1 116.2(4) . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H4 119.7 . . ?
C2 C3 H4 119.7 . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H3 120.1 . . ?
C5 C4 H3 120.1 . . ?
C6 C5 C4 120.6(5) . . ?
C6 C5 H1 119.7 . . ?
C4 C5 H1 119.7 . . ?
C5 C6 C7 122.1(5) . . ?
C5 C6 H2 118.9 . . ?
C7 C6 H2 118.9 . . ?
C6 C7 C2 116.5(5) . . ?
C6 C7 C8 122.7(5) . . ?
C2 C7 C8 120.8(4) . . ?
C9 C8 C13 117.1(5) . . ?
C9 C8 C7 121.5(5) . . ?
C13 C8 C7 121.5(4) . . ?
C10 C9 C8 122.8(5) . . ?
C10 C9 H5 118.6 . . ?
C8 C9 H5 118.6 . . ?
C9 C10 C11 119.5(5) . . ?
C9 C10 H6 120.2 . . ?
C11 C10 H6 120.2 . . ?
C12 C11 C10 119.9(5) . . ?
C12 C11 H7 120.0 . . ?
C10 C11 H7 120.0 . . ?
C11 C12 C13 121.7(5) . . ?
C11 C12 H8 119.1 . . ?
C13 C12 H8 119.1 . . ?
C12 C13 C8 118.9(4) . . ?
C12 C13 C14 125.4(5) . . ?
C8 C13 C14 115.6(4) . . ?
C1 C14 N3 105.6(4) . . ?
C1 C14 C13 123.0(4) . . ?
N3 C14 C13 131.3(4) . . ?
N1 C15 N3 111.3(4) . . ?
N1 C15 C16 120.0(4) . . ?
N3 C15 C16 128.6(4) . . ?
N2 C16 C17 121.1(4) . . ?
N2 C16 C15 112.3(4) . . ?
C17 C16 C15 126.5(4) . . ?
C18 C17 C16 119.0(5) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H16 120.1 . . ?
C17 C18 H16 120.1 . . ?
C18 C19 C20 118.3(5) . . ?
C18 C19 H15 120.8 . . ?
C20 C19 H15 120.8 . . ?
N2 C20 C19 122.8(5) . . ?
N2 C20 H14 118.6 . . ?
C19 C20 H14 118.6 . . ?
C22 C21 C26 121.5(5) . . ?
C22 C21 N3 118.8(4) . . ?
C26 C21 N3 119.8(4) . . ?
C21 C22 C23 118.7(5) . . ?
C21 C22 H9 120.7 . . ?
C23 C22 H9 120.7 . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H10 120.0 . . ?
C22 C23 H10 120.0 . . ?
C25 C24 C23 120.5(6) . . ?
C25 C24 H11 119.7 . . ?
C23 C24 H11 119.7 . . ?
C24 C25 C26 120.2(6) . . ?
C24 C25 H12 119.9 . . ?
C26 C25 H12 119.9 . . ?
C21 C26 C25 119.2(5) . . ?
C21 C26 H13 120.4 . . ?
C25 C26 H13 120.4 . . ?
C15 N1 C1 105.8(3) . . ?
C15 N1 Zn1 112.4(3) . . ?
C1 N1 Zn1 141.7(3) . . ?
C20 N2 C16 118.9(4) . . ?
C20 N2 Zn1 125.8(3) . . ?
C16 N2 Zn1 115.1(3) . . ?
C15 N3 C14 107.5(3) . . ?
C15 N3 C21 126.4(4) . . ?
C14 N3 C21 125.9(4) . . ?
N1 Zn1 N2 80.01(15) . . ?
N1 Zn1 I1 116.70(10) . . ?
N2 Zn1 I1 107.05(11) . . ?
N1 Zn1 I2 120.09(10) . . ?
N2 Zn1 I2 118.03(12) . . ?
I1 Zn1 I2 111.05(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
C14 C1 C2 C3 -177.5(4) . . . . ?
N1 C1 C2 C3 3.7(7) . . . . ?
C14 C1 C2 C7 2.2(6) . . . . ?
N1 C1 C2 C7 -176.6(4) . . . . ?
C7 C2 C3 C4 -1.1(8) . . . . ?
C1 C2 C3 C4 178.6(5) . . . . ?
C2 C3 C4 C5 0.4(9) . . . . ?
C3 C4 C5 C6 0.7(10) . . . . ?
C4 C5 C6 C7 -1.2(10) . . . . ?
C5 C6 C7 C2 0.5(8) . . . . ?
C5 C6 C7 C8 -179.7(5) . . . . ?
C3 C2 C7 C6 0.6(7) . . . . ?
C1 C2 C7 C6 -179.1(4) . . . . ?
C3 C2 C7 C8 -179.1(4) . . . . ?
C1 C2 C7 C8 1.1(6) . . . . ?
C6 C7 C8 C9 -4.7(7) . . . . ?
C2 C7 C8 C9 175.0(4) . . . . ?
C6 C7 C8 C13 175.5(5) . . . . ?
C2 C7 C8 C13 -4.7(7) . . . . ?
C13 C8 C9 C10 -2.1(7) . . . . ?
C7 C8 C9 C10 178.1(5) . . . . ?
C8 C9 C10 C11 0.5(9) . . . . ?
C9 C10 C11 C12 1.0(9) . . . . ?
C10 C11 C12 C13 -0.8(9) . . . . ?
C11 C12 C13 C8 -0.8(8) . . . . ?
C11 C12 C13 C14 176.1(5) . . . . ?
C9 C8 C13 C12 2.2(7) . . . . ?
C7 C8 C13 C12 -178.0(5) . . . . ?
C9 C8 C13 C14 -175.1(4) . . . . ?
C7 C8 C13 C14 4.7(6) . . . . ?
N1 C1 C14 N3 -0.8(5) . . . . ?
C2 C1 C14 N3 -179.8(4) . . . . ?
N1 C1 C14 C13 176.8(4) . . . . ?
C2 C1 C14 C13 -2.2(7) . . . . ?
C12 C13 C14 C1 -178.5(5) . . . . ?
C8 C13 C14 C1 -1.4(6) . . . . ?
C12 C13 C14 N3 -1.5(8) . . . . ?
C8 C13 C14 N3 175.6(4) . . . . ?
N1 C15 C16 N2 -2.8(6) . . . . ?
N3 C15 C16 N2 179.4(4) . . . . ?
N1 C15 C16 C17 175.5(5) . . . . ?
N3 C15 C16 C17 -2.4(8) . . . . ?
N2 C16 C17 C18 2.3(8) . . . . ?
C15 C16 C17 C18 -175.8(5) . . . . ?
C16 C17 C18 C19 -0.1(9) . . . . ?
C17 C18 C19 C20 -1.2(9) . . . . ?
C18 C19 C20 N2 0.4(9) . . . . ?
C26 C21 C22 C23 0.6(8) . . . . ?
N3 C21 C22 C23 -179.8(5) . . . . ?
C21 C22 C23 C24 -1.1(9) . . . . ?
C22 C23 C24 C25 0.9(10) . . . . ?
C23 C24 C25 C26 -0.2(11) . . . . ?
C22 C21 C26 C25 0.1(8) . . . . ?
N3 C21 C26 C25 -179.5(5) . . . . ?
C24 C25 C26 C21 -0.3(10) . . . . ?
N3 C15 N1 C1 0.1(5) . . . . ?
C16 C15 N1 C1 -178.1(4) . . . . ?
N3 C15 N1 Zn1 -177.5(3) . . . . ?
C16 C15 N1 Zn1 4.3(5) . . . . ?
C14 C1 N1 C15 0.5(5) . . . . ?
C2 C1 N1 C15 179.4(4) . . . . ?
C14 C1 N1 Zn1 176.9(4) . . . . ?
C2 C1 N1 Zn1 -4.2(8) . . . . ?
C19 C20 N2 C16 1.8(8) . . . . ?
C19 C20 N2 Zn1 176.7(4) . . . . ?
C17 C16 N2 C20 -3.1(7) . . . . ?
C15 C16 N2 C20 175.3(4) . . . . ?
C17 C16 N2 Zn1 -178.6(4) . . . . ?
C15 C16 N2 Zn1 -0.2(5) . . . . ?
N1 C15 N3 C14 -0.6(5) . . . . ?
C16 C15 N3 C14 177.4(4) . . . . ?
N1 C15 N3 C21 174.1(4) . . . . ?
C16 C15 N3 C21 -7.8(7) . . . . ?
C1 C14 N3 C15 0.9(5) . . . . ?
C13 C14 N3 C15 -176.5(5) . . . . ?
C1 C14 N3 C21 -173.9(4) . . . . ?
C13 C14 N3 C21 8.7(7) . . . . ?
C22 C21 N3 C15 -90.9(6) . . . . ?
C26 C21 N3 C15 88.7(6) . . . . ?
C22 C21 N3 C14 82.9(6) . . . . ?
C26 C21 N3 C14 -97.5(6) . . . . ?

_refine_diff_density_max         2.249
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.102



_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Clb
_database_code_depnum_ccdc_archive 'CCDC 2060300'
loop_
_audit_author_name
_audit_author_address
'Igor Koshevoy'
;University of Eastern Finland
Finland
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-03-15 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         '2(C26 H17 Cl2 N3 Zn), C H Cl3'
_chemical_formula_sum            'C53 H35 Cl7 N6 Zn2'
_chemical_formula_weight         1134.76

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 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+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   31.926(3)
_cell_length_b                   9.5574(7)
_cell_length_c                   15.8596(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4839.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8609
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      32.33

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_F_000             2296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    1.423
_shelx_estimated_absorpt_T_min   0.672
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            39007
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.276
_diffrn_reflns_theta_max         29.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7035
_reflns_number_gt                5295
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v.4.6.3 (Brandenburg, 2020)'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'

_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)+(0.0520P)²+4.6800P] 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         7035
_refine_ls_number_parameters     316
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1137
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_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
C1 C 0.67799(7) 0.3838(2) 0.58476(13) 0.0190(4) Uani 1 1 d . . . . .
C2 C 0.71280(7) 0.4493(2) 0.62620(13) 0.0198(4) Uani 1 1 d . . . . .
C3 C 0.70745(8) 0.5550(2) 0.68724(14) 0.0231(5) Uani 1 1 d . . . . .
H3 H 0.680098 0.584887 0.702463 0.028 Uiso 1 1 calc R U . . .
C4 C 0.74204(9) 0.6150(2) 0.72480(14) 0.0257(5) Uani 1 1 d . . . . .
H4 H 0.738557 0.687947 0.764864 0.031 Uiso 1 1 calc R U . . .
C5 C 0.78185(9) 0.5687(3) 0.70406(15) 0.0279(5) Uani 1 1 d . . . . .
H5 H 0.805536 0.608437 0.731295 0.033 Uiso 1 1 calc R U . . .
C6 C 0.78741(8) 0.4660(3) 0.64447(15) 0.0249(5) Uani 1 1 d . . . . .
H6 H 0.814995 0.435829 0.631289 0.030 Uiso 1 1 calc R U . . .
C7 C 0.75315(7) 0.4042(2) 0.60241(13) 0.0197(4) Uani 1 1 d . . . . .
C8 C 0.75845(7) 0.2981(2) 0.53600(13) 0.0197(4) Uani 1 1 d . . . . .
C9 C 0.79862(8) 0.2549(3) 0.51094(15) 0.0270(5) Uani 1 1 d . . . . .
H9 H 0.822415 0.293688 0.538291 0.032 Uiso 1 1 calc R U . . .
C10 C 0.80445(8) 0.1581(3) 0.44792(16) 0.0293(5) Uani 1 1 d . . . . .
H10 H 0.832015 0.132005 0.431717 0.035 Uiso 1 1 calc R U . . .
C11 C 0.77017(8) 0.0982(3) 0.40789(15) 0.0273(5) Uani 1 1 d . . . . .
H11 H 0.774322 0.030852 0.364639 0.033 Uiso 1 1 calc R U . . .
C12 C 0.73015(8) 0.1364(2) 0.43080(14) 0.0235(5) Uani 1 1 d . . . . .
H12 H 0.706853 0.094572 0.403369 0.028 Uiso 1 1 calc R U . . .
C13 C 0.72334(7) 0.2369(2) 0.49450(13) 0.0186(4) Uani 1 1 d . . . . .
C14 C 0.68289(7) 0.2842(2) 0.52235(13) 0.0189(4) Uani 1 1 d . . . . .
C15 C 0.61528(7) 0.3236(2) 0.54516(14) 0.0208(4) Uani 1 1 d . . . . .
C16 C 0.56932(8) 0.3244(2) 0.54391(14) 0.0223(4) Uani 1 1 d . . . . .
C17 C 0.54372(8) 0.2537(3) 0.48752(17) 0.0303(5) Uani 1 1 d . . . . .
H17 H 0.555508 0.197468 0.444198 0.036 Uiso 1 1 calc R U . . .
C18 C 0.50065(8) 0.2664(3) 0.49544(17) 0.0314(6) Uani 1 1 d . . . . .
H18 H 0.482634 0.218818 0.457347 0.038 Uiso 1 1 calc R U . . .
C19 C 0.48392(9) 0.3486(3) 0.55898(17) 0.0301(5) Uani 1 1 d . . . . .
H19 H 0.454477 0.357644 0.565699 0.036 Uiso 1 1 calc R U . . .
C20 C 0.51133(8) 0.4169(3) 0.61229(16) 0.0267(5) Uani 1 1 d . . . . .
H20 H 0.500110 0.473638 0.655980 0.032 Uiso 1 1 calc R U . . .
C21 C 0.63098(7) 0.1348(2) 0.44099(13) 0.0185(4) Uani 1 1 d . . . . .
C22 C 0.63047(8) 0.1579(3) 0.35470(14) 0.0250(5) Uani 1 1 d . . . . .
H22 H 0.637593 0.246725 0.331984 0.030 Uiso 1 1 calc R U . . .
C23 C 0.61924(9) 0.0475(3) 0.30232(16) 0.0311(6) Uani 1 1 d . . . . .
H23 H 0.618556 0.060836 0.242975 0.037 Uiso 1 1 calc R U . . .
C24 C 0.60899(10) -0.0823(3) 0.33611(17) 0.0333(6) Uani 1 1 d . . . . .
H24 H 0.601673 -0.157494 0.299800 0.040 Uiso 1 1 calc R U . . .
C25 C 0.60942(9) -0.1020(3) 0.42194(16) 0.0292(5) Uani 1 1 d . . . . .
H25 H 0.602152 -0.190643 0.444773 0.035 Uiso 1 1 calc R U . . .
C26 C 0.62038(8) 0.0066(2) 0.47526(14) 0.0224(5) Uani 1 1 d . . . . .
H26 H 0.620631 -0.006830 0.534617 0.027 Uiso 1 1 calc R U . . .
C27 C 0.51592(17) -0.0801(5) 0.7435(3) 0.0300(10) Uani 0.5 1 d D . P . .
H27 H 0.546087 -0.104179 0.752336 0.036 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.59687(2) 0.74118(6) 0.62446(4) 0.02830(13) Uani 1 1 d . . . . .
Cl2 Cl 0.59570(2) 0.48517(7) 0.80798(4) 0.03387(15) Uani 1 1 d . . . . .
Cl3 Cl 0.50843(5) 0.02299(10) 0.66068(7) 0.0785(4) Uani 1 1 d D . . . .
Cl4 Cl 0.48458(5) -0.22783(14) 0.72665(8) 0.0352(3) Uani 0.5 1 d . . P . .
N1 N 0.63607(6) 0.4069(2) 0.59833(12) 0.0220(4) Uani 1 1 d . . . . .
N2 N 0.55291(7) 0.4068(2) 0.60515(13) 0.0235(4) Uani 1 1 d . . . . .
N3 N 0.64264(6) 0.24662(19) 0.49757(11) 0.0197(4) Uani 1 1 d . . . . .
Zn1 Zn 0.59711(2) 0.52248(3) 0.67100(2) 0.02123(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.373(3) . ?
C1 C14 1.382(3) . ?
C1 C2 1.435(3) . ?
C2 C7 1.410(3) . ?
C2 C3 1.410(3) . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.411(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.471(3) . ?
C8 C9 1.405(3) . ?
C8 C13 1.425(3) . ?
C9 C10 1.375(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.411(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.438(3) . ?
C14 N3 1.391(3) . ?
C15 N1 1.336(3) . ?
C15 N3 1.369(3) . ?
C15 C16 1.467(3) . ?
C16 N2 1.355(3) . ?
C16 C17 1.387(3) . ?
C17 C18 1.386(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(4) . ?
C19 H19 0.9500 . ?
C20 N2 1.336(3) . ?
C20 H20 0.9500 . ?
C21 C26 1.383(3) . ?
C21 C22 1.386(3) . ?
C21 N3 1.444(3) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 Cl3 1.659(5) . ?
C27 Cl4 1.751(5) . ?
C27 Cl3 1.971(5) 4_656 ?
C27 H27 1.0000 . ?
Cl1 Zn1 2.2167(6) . ?
Cl2 Zn1 2.2018(7) . ?
Cl4 Cl4 1.232(3) 4_656 ?
N1 Zn1 2.024(2) . ?
N2 Zn1 2.075(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C14 109.44(19) . . ?
N1 C1 C2 127.8(2) . . ?
C14 C1 C2 122.7(2) . . ?
C7 C2 C3 120.9(2) . . ?
C7 C2 C1 116.9(2) . . ?
C3 C2 C1 122.2(2) . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 121.6(2) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C6 117.0(2) . . ?
C2 C7 C8 120.5(2) . . ?
C6 C7 C8 122.5(2) . . ?
C9 C8 C13 117.8(2) . . ?
C9 C8 C7 120.7(2) . . ?
C13 C8 C7 121.5(2) . . ?
C10 C9 C8 121.8(2) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 120.2(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 119.3(2) . . ?
C12 C13 C14 124.9(2) . . ?
C8 C13 C14 115.81(19) . . ?
C1 C14 N3 106.0(2) . . ?
C1 C14 C13 122.5(2) . . ?
N3 C14 C13 131.5(2) . . ?
N1 C15 N3 110.5(2) . . ?
N1 C15 C16 120.1(2) . . ?
N3 C15 C16 129.3(2) . . ?
N2 C16 C17 121.1(2) . . ?
N2 C16 C15 112.3(2) . . ?
C17 C16 C15 126.5(2) . . ?
C18 C17 C16 118.9(2) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 118.0(3) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
N2 C20 C19 122.9(2) . . ?
N2 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C26 C21 C22 121.7(2) . . ?
C26 C21 N3 118.33(19) . . ?
C22 C21 N3 119.9(2) . . ?
C21 C22 C23 118.2(2) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 119.1(2) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
Cl3 C27 Cl4 106.0(3) . . ?
Cl3 C27 Cl3 104.9(3) . 4_656 ?
Cl4 C27 Cl3 107.2(3) . 4_656 ?
Cl3 C27 H27 112.7 . . ?
Cl4 C27 H27 112.7 . . ?
Cl3 C27 H27 112.7 4_656 . ?
C27 Cl3 C27 31.8(3) . 4_656 ?
Cl4 Cl4 C27 56.74(17) 4_656 . ?
C15 N1 C1 106.84(19) . . ?
C15 N1 Zn1 112.28(16) . . ?
C1 N1 Zn1 140.87(15) . . ?
C20 N2 C16 119.1(2) . . ?
C20 N2 Zn1 126.48(16) . . ?
C16 N2 Zn1 114.04(16) . . ?
C15 N3 C14 107.17(18) . . ?
C15 N3 C21 125.2(2) . . ?
C14 N3 C21 127.20(19) . . ?
N1 Zn1 N2 80.81(8) . . ?
N1 Zn1 Cl2 119.07(6) . . ?
N2 Zn1 Cl2 113.36(6) . . ?
N1 Zn1 Cl1 109.10(6) . . ?
N2 Zn1 Cl1 109.43(6) . . ?
Cl2 Zn1 Cl1 118.76(3) . . ?

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
N1 C1 C2 C7 178.2(2) . . . . ?
C14 C1 C2 C7 -2.0(3) . . . . ?
N1 C1 C2 C3 -2.5(4) . . . . ?
C14 C1 C2 C3 177.3(2) . . . . ?
C7 C2 C3 C4 -0.4(3) . . . . ?
C1 C2 C3 C4 -179.6(2) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C4 C5 C6 1.8(4) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C3 C2 C7 C6 2.2(3) . . . . ?
C1 C2 C7 C6 -178.5(2) . . . . ?
C3 C2 C7 C8 -177.3(2) . . . . ?
C1 C2 C7 C8 1.9(3) . . . . ?
C5 C6 C7 C2 -2.0(3) . . . . ?
C5 C6 C7 C8 177.5(2) . . . . ?
C2 C7 C8 C9 178.7(2) . . . . ?
C6 C7 C8 C9 -0.7(3) . . . . ?
C2 C7 C8 C13 -0.7(3) . . . . ?
C6 C7 C8 C13 179.8(2) . . . . ?
C13 C8 C9 C10 0.7(3) . . . . ?
C7 C8 C9 C10 -178.7(2) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C11 C12 C13 C8 -0.7(3) . . . . ?
C11 C12 C13 C14 179.6(2) . . . . ?
C9 C8 C13 C12 0.1(3) . . . . ?
C7 C8 C13 C12 179.5(2) . . . . ?
C9 C8 C13 C14 179.9(2) . . . . ?
C7 C8 C13 C14 -0.7(3) . . . . ?
N1 C1 C14 N3 0.2(2) . . . . ?
C2 C1 C14 N3 -179.64(19) . . . . ?
N1 C1 C14 C13 -179.50(19) . . . . ?
C2 C1 C14 C13 0.7(3) . . . . ?
C12 C13 C14 C1 -179.5(2) . . . . ?
C8 C13 C14 C1 0.7(3) . . . . ?
C12 C13 C14 N3 0.9(4) . . . . ?
C8 C13 C14 N3 -178.9(2) . . . . ?
N1 C15 C16 N2 -5.0(3) . . . . ?
N3 C15 C16 N2 175.1(2) . . . . ?
N1 C15 C16 C17 173.8(2) . . . . ?
N3 C15 C16 C17 -6.0(4) . . . . ?
N2 C16 C17 C18 -1.1(4) . . . . ?
C15 C16 C17 C18 -179.9(2) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C18 C19 C20 N2 -0.1(4) . . . . ?
C26 C21 C22 C23 -0.5(4) . . . . ?
N3 C21 C22 C23 179.7(2) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
C23 C24 C25 C26 -0.6(4) . . . . ?
C22 C21 C26 C25 0.7(4) . . . . ?
N3 C21 C26 C25 -179.6(2) . . . . ?
C24 C25 C26 C21 -0.2(4) . . . . ?
Cl4 C27 Cl3 C27 56.9(3) . . . 4_656 ?
Cl3 C27 Cl3 C27 -56.3(3) 4_656 . . 4_656 ?
Cl3 C27 Cl4 Cl4 157.4(4) . . . 4_656 ?
Cl3 C27 Cl4 Cl4 -91.0(2) 4_656 . . 4_656 ?
N3 C15 N1 C1 0.2(3) . . . . ?
C16 C15 N1 C1 -179.7(2) . . . . ?
N3 C15 N1 Zn1 -179.62(14) . . . . ?
C16 C15 N1 Zn1 0.5(3) . . . . ?
C14 C1 N1 C15 -0.2(2) . . . . ?
C2 C1 N1 C15 179.6(2) . . . . ?
C14 C1 N1 Zn1 179.53(19) . . . . ?
C2 C1 N1 Zn1 -0.7(4) . . . . ?
C19 C20 N2 C16 -1.0(4) . . . . ?
C19 C20 N2 Zn1 171.82(19) . . . . ?
C17 C16 N2 C20 1.6(4) . . . . ?
C15 C16 N2 C20 -179.4(2) . . . . ?
C17 C16 N2 Zn1 -172.06(19) . . . . ?
C15 C16 N2 Zn1 6.9(2) . . . . ?
N1 C15 N3 C14 -0.1(3) . . . . ?
C16 C15 N3 C14 179.8(2) . . . . ?
N1 C15 N3 C21 172.4(2) . . . . ?
C16 C15 N3 C21 -7.7(4) . . . . ?
C1 C14 N3 C15 0.0(2) . . . . ?
C13 C14 N3 C15 179.6(2) . . . . ?
C1 C14 N3 C21 -172.3(2) . . . . ?
C13 C14 N3 C21 7.3(4) . . . . ?
C26 C21 N3 C15 -76.4(3) . . . . ?
C22 C21 N3 C15 103.4(3) . . . . ?
C26 C21 N3 C14 94.6(3) . . . . ?
C22 C21 N3 C14 -85.6(3) . . . . ?

_refine_diff_density_max         0.955
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.088



_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_L3
_database_code_depnum_ccdc_archive 'CCDC 2060309'
loop_
_audit_author_name
_audit_author_address
'Igor Koshevoy'
;University of Eastern Finland
Finland
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-03-15 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         'C70 H40 N6 [+ solvent]'
_chemical_formula_sum            'C70 H40 N6'
_chemical_formula_weight         965.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.8354(6)
_cell_length_b                   9.8627(7)
_cell_length_c                   15.8345(11)
_cell_angle_alpha                90.013(2)
_cell_angle_beta                 100.607(2)
_cell_angle_gamma                91.344(2)
_cell_volume                     1355.87(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      32.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             502
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            42245
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.308
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6541
_reflns_number_gt                4359
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0752P)²+0.5374P] 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         6541
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1549
_refine_ls_wR_factor_gt          0.1373
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
C1 C 1.0249(2) 0.21573(17) -0.09900(11) 0.0212(4) Uani 1 1 d . . . . .
C2 C 0.9916(2) 0.23862(18) -0.18986(11) 0.0251(4) Uani 1 1 d . . . . .
C3 C 1.0974(3) 0.2049(2) -0.24319(13) 0.0337(5) Uani 1 1 d . . . . .
H10 H 1.192541 0.165289 -0.218975 0.040 Uiso 1 1 calc R U . . .
C4 C 1.0629(3) 0.2292(2) -0.32970(14) 0.0447(6) Uani 1 1 d . . . . .
H11 H 1.133796 0.206580 -0.365563 0.054 Uiso 1 1 calc R U . . .
C5 C 0.9230(3) 0.2873(2) -0.36487(14) 0.0443(6) Uani 1 1 d . . . . .
H1 H 0.898909 0.303733 -0.424906 0.053 Uiso 1 1 calc R U . . .
C6 C 0.8208(3) 0.3208(2) -0.31423(13) 0.0376(5) Uani 1 1 d . . . . .
H12 H 0.726769 0.360976 -0.339711 0.045 Uiso 1 1 calc R U . . .
C7 C 0.8506(2) 0.29736(19) -0.22478(12) 0.0273(4) Uani 1 1 d . . . . .
C8 C 0.7399(2) 0.32889(19) -0.16920(12) 0.0283(4) Uani 1 1 d . . . . .
C9 C 0.5942(2) 0.3795(2) -0.20388(14) 0.0395(5) Uani 1 1 d . . . . .
H13 H 0.571684 0.401897 -0.263139 0.047 Uiso 1 1 calc R U . . .
C10 C 0.4834(3) 0.3974(3) -0.15448(16) 0.0455(6) Uani 1 1 d . . . . .
H5 H 0.385392 0.430487 -0.179841 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5148(2) 0.3672(3) -0.06787(16) 0.0439(6) Uani 1 1 d . . . . .
H14 H 0.437064 0.377209 -0.034260 0.053 Uiso 1 1 calc R U . . .
C12 C 0.6577(2) 0.3226(2) -0.02985(13) 0.0337(5) Uani 1 1 d . . . . .
H15 H 0.678916 0.305139 0.030113 0.040 Uiso 1 1 calc R U . . .
C13 C 0.7731(2) 0.30265(19) -0.07948(12) 0.0254(4) Uani 1 1 d . . . . .
C14 C 0.92194(19) 0.24928(17) -0.04684(11) 0.0217(4) Uani 1 1 d . . . . .
C15 C 1.13243(19) 0.15720(18) 0.02756(11) 0.0225(4) Uani 1 1 d . . . . .
C16 C 1.2426(2) 0.09680(18) 0.09715(12) 0.0250(4) Uani 1 1 d . . . . .
C17 C 1.3796(2) 0.0489(2) 0.07831(14) 0.0373(5) Uani 1 1 d . . . . .
H7 H 1.404419 0.061797 0.022936 0.045 Uiso 1 1 calc R U . . .
C18 C 1.4785(2) -0.0176(2) 0.14137(15) 0.0416(5) Uani 1 1 d . . . . .
H6 H 1.572088 -0.052290 0.129878 0.050 Uiso 1 1 calc R U . . .
C19 C 1.4404(2) -0.0329(2) 0.22068(14) 0.0398(5) Uani 1 1 d . . . . .
H8 H 1.506401 -0.078668 0.265233 0.048 Uiso 1 1 calc R U . . .
C20 C 1.3044(3) 0.0196(2) 0.23435(14) 0.0398(5) Uani 1 1 d . . . . .
H9 H 1.279491 0.010166 0.289951 0.048 Uiso 1 1 calc R U . . .
C21 C 0.93841(19) 0.24801(18) 0.11307(11) 0.0204(4) Uani 1 1 d . . . . .
C22 C 0.8550(2) 0.15407(19) 0.15159(12) 0.0288(4) Uani 1 1 d . . . . .
H4 H 0.843005 0.063052 0.131371 0.035 Uiso 1 1 calc R U . . .
C23 C 0.7891(2) 0.1944(2) 0.22007(12) 0.0304(4) Uani 1 1 d . . . . .
H16 H 0.731510 0.130454 0.246914 0.037 Uiso 1 1 calc R U . . .
C24 C 0.80636(18) 0.32747(19) 0.25003(11) 0.0216(4) Uani 1 1 d . . . . .
C25 C 0.8965(2) 0.41879(19) 0.21227(11) 0.0249(4) Uani 1 1 d . . . . .
H3 H 0.912987 0.508854 0.233845 0.030 Uiso 1 1 calc R U . . .
C26 C 0.9621(2) 0.37899(18) 0.14348(11) 0.0237(4) Uani 1 1 d . . . . .
H2 H 1.022790 0.441518 0.117548 0.028 Uiso 1 1 calc R U . . .
C27 C 0.72958(19) 0.37140(19) 0.31822(11) 0.0247(4) Uani 1 1 d . . . . .
C28 C 0.66452(18) 0.40830(19) 0.37092(10) 0.0229(4) Uani 1 1 d . . . . .
C29 C 0.58073(19) 0.45586(18) 0.43607(10) 0.0208(4) Uani 1 1 d . . . . .
C30 C 0.42604(19) 0.41186(18) 0.43270(10) 0.0212(4) Uani 1 1 d . . . . .
C31 C 0.3465(2) 0.3265(2) 0.36547(11) 0.0279(4) Uani 1 1 d . . . . .
H17 H 0.398724 0.296771 0.321747 0.033 Uiso 1 1 calc R U . . .
C32 C 0.1976(2) 0.2870(2) 0.36275(12) 0.0322(5) Uani 1 1 d . . . . .
H20 H 0.146337 0.230772 0.317090 0.039 Uiso 1 1 calc R U . . .
C33 C 0.1184(2) 0.3294(2) 0.42800(12) 0.0321(5) Uani 1 1 d . . . . .
H18 H 0.014522 0.300336 0.426057 0.038 Uiso 1 1 calc R U . . .
C34 C 0.65484(19) 0.54367(18) 0.50219(10) 0.0207(4) Uani 1 1 d . . . . .
C35 C 0.8107(2) 0.5891(2) 0.50683(11) 0.0267(4) Uani 1 1 d . . . . .
H19 H 0.865677 0.561782 0.463698 0.032 Uiso 1 1 calc R U . . .
N1 N 1.15357(17) 0.15854(15) -0.05293(9) 0.0240(3) Uani 1 1 d . . . . .
N2 N 1.20449(19) 0.08316(18) 0.17432(11) 0.0331(4) Uani 1 1 d . . . . .
N3 N 0.99255(16) 0.21192(15) 0.03552(9) 0.0217(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.366(2) . ?
C1 C14 1.382(2) . ?
C1 C2 1.433(2) . ?
C2 C7 1.405(3) . ?
C2 C3 1.415(2) . ?
C3 C4 1.370(3) . ?
C3 H10 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H11 0.9500 . ?
C5 C6 1.359(3) . ?
C5 H1 0.9500 . ?
C6 C7 1.412(3) . ?
C6 H12 0.9500 . ?
C7 C8 1.469(3) . ?
C8 C9 1.406(3) . ?
C8 C13 1.422(3) . ?
C9 C10 1.376(3) . ?
C9 H13 0.9500 . ?
C10 C11 1.382(3) . ?
C10 H5 0.9500 . ?
C11 C12 1.377(3) . ?
C11 H14 0.9500 . ?
C12 C13 1.415(2) . ?
C12 H15 0.9500 . ?
C13 C14 1.434(2) . ?
C14 N3 1.392(2) . ?
C15 N1 1.322(2) . ?
C15 N3 1.387(2) . ?
C15 C16 1.466(3) . ?
C16 N2 1.332(2) . ?
C16 C17 1.392(3) . ?
C17 C18 1.377(3) . ?
C17 H7 0.9500 . ?
C18 C19 1.366(3) . ?
C18 H6 0.9500 . ?
C19 C20 1.373(3) . ?
C19 H8 0.9500 . ?
C20 N2 1.339(3) . ?
C20 H9 0.9500 . ?
C21 C26 1.376(2) . ?
C21 C22 1.381(2) . ?
C21 N3 1.4449(19) . ?
C22 C23 1.384(2) . ?
C22 H4 0.9500 . ?
C23 C24 1.391(3) . ?
C23 H16 0.9500 . ?
C24 C25 1.394(3) . ?
C24 C27 1.448(2) . ?
C25 C26 1.385(2) . ?
C25 H3 0.9500 . ?
C26 H2 0.9500 . ?
C27 C28 1.160(2) . ?
C28 C29 1.459(2) . ?
C29 C34 1.413(2) . ?
C29 C30 1.416(2) . ?
C30 C31 1.426(2) . ?
C30 C34 1.432(2) 2_666 ?
C31 C32 1.356(3) . ?
C31 H17 0.9500 . ?
C32 C33 1.418(2) . ?
C32 H20 0.9500 . ?
C33 C35 1.357(3) 2_666 ?
C33 H18 0.9500 . ?
C34 C35 1.427(2) . ?
C35 H19 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C14 111.42(15) . . ?
N1 C1 C2 127.08(15) . . ?
C14 C1 C2 121.49(16) . . ?
C7 C2 C3 120.57(17) . . ?
C7 C2 C1 117.94(15) . . ?
C3 C2 C1 121.48(17) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H10 120.0 . . ?
C2 C3 H10 120.0 . . ?
C3 C4 C5 119.67(19) . . ?
C3 C4 H11 120.2 . . ?
C5 C4 H11 120.2 . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H1 119.6 . . ?
C4 C5 H1 119.6 . . ?
C5 C6 C7 121.8(2) . . ?
C5 C6 H12 119.1 . . ?
C7 C6 H12 119.1 . . ?
C2 C7 C6 117.09(17) . . ?
C2 C7 C8 120.14(16) . . ?
C6 C7 C8 122.75(18) . . ?
C9 C8 C13 117.80(17) . . ?
C9 C8 C7 120.90(18) . . ?
C13 C8 C7 121.21(17) . . ?
C10 C9 C8 121.9(2) . . ?
C10 C9 H13 119.0 . . ?
C8 C9 H13 119.0 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H5 120.1 . . ?
C11 C10 H5 120.1 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H14 119.7 . . ?
C10 C11 H14 119.7 . . ?
C11 C12 C13 120.4(2) . . ?
C11 C12 H15 119.8 . . ?
C13 C12 H15 119.8 . . ?
C12 C13 C8 119.24(17) . . ?
C12 C13 C14 124.55(17) . . ?
C8 C13 C14 116.10(15) . . ?
C1 C14 N3 105.01(15) . . ?
C1 C14 C13 122.97(16) . . ?
N3 C14 C13 131.90(15) . . ?
N1 C15 N3 111.78(16) . . ?
N1 C15 C16 122.39(15) . . ?
N3 C15 C16 125.73(15) . . ?
N2 C16 C17 122.60(18) . . ?
N2 C16 C15 119.02(16) . . ?
C17 C16 C15 118.27(17) . . ?
C18 C17 C16 118.8(2) . . ?
C18 C17 H7 120.6 . . ?
C16 C17 H7 120.6 . . ?
C19 C18 C17 119.2(2) . . ?
C19 C18 H6 120.4 . . ?
C17 C18 H6 120.4 . . ?
C18 C19 C20 118.3(2) . . ?
C18 C19 H8 120.8 . . ?
C20 C19 H8 120.8 . . ?
N2 C20 C19 124.2(2) . . ?
N2 C20 H9 117.9 . . ?
C19 C20 H9 117.9 . . ?
C26 C21 C22 121.33(15) . . ?
C26 C21 N3 118.83(15) . . ?
C22 C21 N3 119.68(15) . . ?
C21 C22 C23 119.06(17) . . ?
C21 C22 H4 120.5 . . ?
C23 C22 H4 120.5 . . ?
C22 C23 C24 120.76(17) . . ?
C22 C23 H16 119.6 . . ?
C24 C23 H16 119.6 . . ?
C23 C24 C25 118.96(15) . . ?
C23 C24 C27 120.62(16) . . ?
C25 C24 C27 120.41(16) . . ?
C26 C25 C24 120.41(17) . . ?
C26 C25 H3 119.8 . . ?
C24 C25 H3 119.8 . . ?
C21 C26 C25 119.37(16) . . ?
C21 C26 H2 120.3 . . ?
C25 C26 H2 120.3 . . ?
C28 C27 C24 177.9(2) . . ?
C27 C28 C29 179.0(2) . . ?
C34 C29 C30 120.74(14) . . ?
C34 C29 C28 119.89(15) . . ?
C30 C29 C28 119.37(15) . . ?
C29 C30 C31 122.15(14) . . ?
C29 C30 C34 119.24(15) . 2_666 ?
C31 C30 C34 118.60(15) . 2_666 ?
C32 C31 C30 121.26(16) . . ?
C32 C31 H17 119.4 . . ?
C30 C31 H17 119.4 . . ?
C31 C32 C33 120.08(17) . . ?
C31 C32 H20 120.0 . . ?
C33 C32 H20 120.0 . . ?
C35 C33 C32 120.77(17) 2_666 . ?
C35 C33 H18 119.6 2_666 . ?
C32 C33 H18 119.6 . . ?
C29 C34 C35 121.63(14) . . ?
C29 C34 C30 120.02(15) . 2_666 ?
C35 C34 C30 118.35(16) . 2_666 ?
C33 C35 C34 120.93(16) 2_666 . ?
C33 C35 H19 119.5 2_666 . ?
C34 C35 H19 119.5 . . ?
C15 N1 C1 105.46(14) . . ?
C16 N2 C20 116.92(17) . . ?
C15 N3 C14 106.32(13) . . ?
C15 N3 C21 128.40(15) . . ?
C14 N3 C21 124.40(14) . . ?

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
N1 C1 C2 C7 179.03(17) . . . . ?
C14 C1 C2 C7 0.4(3) . . . . ?
N1 C1 C2 C3 -1.6(3) . . . . ?
C14 C1 C2 C3 179.69(18) . . . . ?
C7 C2 C3 C4 -0.1(3) . . . . ?
C1 C2 C3 C4 -179.37(19) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C3 C2 C7 C6 -0.2(3) . . . . ?
C1 C2 C7 C6 179.18(17) . . . . ?
C3 C2 C7 C8 178.47(18) . . . . ?
C1 C2 C7 C8 -2.2(3) . . . . ?
C5 C6 C7 C2 0.5(3) . . . . ?
C5 C6 C7 C8 -178.1(2) . . . . ?
C2 C7 C8 C9 -175.84(18) . . . . ?
C6 C7 C8 C9 2.7(3) . . . . ?
C2 C7 C8 C13 0.8(3) . . . . ?
C6 C7 C8 C13 179.34(18) . . . . ?
C13 C8 C9 C10 -3.1(3) . . . . ?
C7 C8 C9 C10 173.6(2) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C12 1.8(4) . . . . ?
C10 C11 C12 C13 -2.1(3) . . . . ?
C11 C12 C13 C8 -0.1(3) . . . . ?
C11 C12 C13 C14 -176.2(2) . . . . ?
C9 C8 C13 C12 2.7(3) . . . . ?
C7 C8 C13 C12 -174.08(18) . . . . ?
C9 C8 C13 C14 179.10(18) . . . . ?
C7 C8 C13 C14 2.4(3) . . . . ?
N1 C1 C14 N3 0.71(19) . . . . ?
C2 C1 C14 N3 179.56(15) . . . . ?
N1 C1 C14 C13 -175.81(16) . . . . ?
C2 C1 C14 C13 3.0(3) . . . . ?
C12 C13 C14 C1 171.92(18) . . . . ?
C8 C13 C14 C1 -4.3(3) . . . . ?
C12 C13 C14 N3 -3.6(3) . . . . ?
C8 C13 C14 N3 -179.78(18) . . . . ?
N1 C15 C16 N2 -171.29(17) . . . . ?
N3 C15 C16 N2 4.9(3) . . . . ?
N1 C15 C16 C17 5.1(3) . . . . ?
N3 C15 C16 C17 -178.71(18) . . . . ?
N2 C16 C17 C18 1.3(3) . . . . ?
C15 C16 C17 C18 -174.98(19) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C18 C19 C20 N2 1.2(4) . . . . ?
C26 C21 C22 C23 2.5(3) . . . . ?
N3 C21 C22 C23 -172.81(17) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 C25 -2.6(3) . . . . ?
C22 C23 C24 C27 176.21(18) . . . . ?
C23 C24 C25 C26 2.8(3) . . . . ?
C27 C24 C25 C26 -175.95(17) . . . . ?
C22 C21 C26 C25 -2.3(3) . . . . ?
N3 C21 C26 C25 173.11(16) . . . . ?
C24 C25 C26 C21 -0.5(3) . . . . ?
C34 C29 C30 C31 178.12(17) . . . . ?
C28 C29 C30 C31 -2.6(3) . . . . ?
C34 C29 C30 C34 -0.6(3) . . . 2_666 ?
C28 C29 C30 C34 178.64(16) . . . 2_666 ?
C29 C30 C31 C32 -179.09(19) . . . . ?
C34 C30 C31 C32 -0.3(3) 2_666 . . . ?
C30 C31 C32 C33 -0.6(3) . . . . ?
C31 C32 C33 C35 0.8(3) . . . 2_666 ?
C30 C29 C34 C35 179.91(17) . . . . ?
C28 C29 C34 C35 0.7(3) . . . . ?
C30 C29 C34 C30 0.6(3) . . . 2_666 ?
C28 C29 C34 C30 -178.63(16) . . . 2_666 ?
C29 C34 C35 C33 -178.29(18) . . . 2_666 ?
C30 C34 C35 C33 1.0(3) 2_666 . . 2_666 ?
N3 C15 N1 C1 0.16(19) . . . . ?
C16 C15 N1 C1 176.84(16) . . . . ?
C14 C1 N1 C15 -0.5(2) . . . . ?
C2 C1 N1 C15 -179.32(17) . . . . ?
C17 C16 N2 C20 -0.4(3) . . . . ?
C15 C16 N2 C20 175.81(18) . . . . ?
C19 C20 N2 C16 -0.9(3) . . . . ?
N1 C15 N3 C14 0.3(2) . . . . ?
C16 C15 N3 C14 -176.27(17) . . . . ?
N1 C15 N3 C21 -169.23(16) . . . . ?
C16 C15 N3 C21 14.2(3) . . . . ?
C1 C14 N3 C15 -0.58(18) . . . . ?
C13 C14 N3 C15 175.50(18) . . . . ?
C1 C14 N3 C21 169.46(15) . . . . ?
C13 C14 N3 C21 -14.5(3) . . . . ?
C26 C21 N3 C15 92.9(2) . . . . ?
C22 C21 N3 C15 -91.6(2) . . . . ?
C26 C21 N3 C14 -74.8(2) . . . . ?
C22 C21 N3 C14 100.6(2) . . . . ?

_refine_diff_density_max         0.716
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.051




_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_OAc
_database_code_depnum_ccdc_archive 'CCDC 2060311'
loop_
_audit_author_name
_audit_author_address
'Igor Koshevoy'
;University of Eastern Finland
Finland
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-03-15 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         '2(C30 H23 N3 O4 Zn), H2 O'
_chemical_formula_sum            'C60 H48 N6 O9 Zn2'
_chemical_formula_weight         1127.78

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

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

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

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

_cell_length_a                   10.2600(19)
_cell_length_b                   11.153(2)
_cell_length_c                   11.593(2)
_cell_angle_alpha                74.507(6)
_cell_angle_beta                 76.974(7)
_cell_angle_gamma                80.014(6)
_cell_volume                     1236.4(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9816
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      35.45

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             582
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.497
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    1.039
_shelx_estimated_absorpt_T_min   0.626
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            54849
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.856
_diffrn_reflns_theta_max         30.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7867
_reflns_number_gt                6174
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v.4.6.3 (Brandenburg, 2020)'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0091P)²+2.2211P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7867
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.0973
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
C1 C 0.29432(18) 0.04391(17) 0.48216(18) 0.0168(3) Uani 1 1 d . . . . .
C2 C 0.23178(18) -0.01528(18) 0.41684(19) 0.0177(4) Uani 1 1 d . . . . .
C3 C 0.2520(2) 0.01431(19) 0.2899(2) 0.0221(4) Uani 1 1 d . . . . .
H11 H 0.311337 0.073812 0.243434 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1861(2) -0.0426(2) 0.2317(2) 0.0265(4) Uani 1 1 d . . . . .
H10 H 0.200252 -0.022632 0.145196 0.032 Uiso 1 1 calc R U . . .
C5 C 0.0983(2) -0.1298(2) 0.3001(2) 0.0276(5) Uani 1 1 d . . . . .
H9 H 0.052786 -0.168516 0.259564 0.033 Uiso 1 1 calc R U . . .
C6 C 0.0773(2) -0.1598(2) 0.4243(2) 0.0243(4) Uani 1 1 d . . . . .
H8 H 0.017132 -0.219086 0.469203 0.029 Uiso 1 1 calc R U . . .
C7 C 0.14363(19) -0.10395(18) 0.4873(2) 0.0200(4) Uani 1 1 d . . . . .
C8 C 0.12406(19) -0.13584(18) 0.6199(2) 0.0210(4) Uani 1 1 d . . . . .
C9 C 0.0446(2) -0.2304(2) 0.6906(2) 0.0289(5) Uani 1 1 d . . . . .
H12 H 0.001449 -0.271997 0.650743 0.035 Uiso 1 1 calc R U . . .
C10 C 0.0277(2) -0.2638(2) 0.8146(2) 0.0344(5) Uani 1 1 d . . . . .
H13 H -0.025194 -0.328976 0.859819 0.041 Uiso 1 1 calc R U . . .
C11 C 0.0878(3) -0.2027(2) 0.8749(2) 0.0343(5) Uani 1 1 d . . . . .
H14 H 0.075491 -0.225881 0.961362 0.041 Uiso 1 1 calc R U . . .
C12 C 0.1654(2) -0.1085(2) 0.8096(2) 0.0280(5) Uani 1 1 d . . . . .
H15 H 0.205743 -0.066682 0.851505 0.034 Uiso 1 1 calc R U . . .
C13 C 0.18506(19) -0.07395(19) 0.68233(19) 0.0204(4) Uani 1 1 d . . . . .
C14 C 0.26788(18) 0.01963(18) 0.60691(19) 0.0180(4) Uani 1 1 d . . . . .
C15 C 0.40796(18) 0.16339(17) 0.52986(18) 0.0166(3) Uani 1 1 d . . . . .
C16 C 0.49888(18) 0.25795(18) 0.51365(18) 0.0171(4) Uani 1 1 d . . . . .
C17 C 0.5542(2) 0.27996(19) 0.6031(2) 0.0205(4) Uani 1 1 d . . . . .
H16 H 0.532587 0.233922 0.685212 0.025 Uiso 1 1 calc R U . . .
C18 C 0.6421(2) 0.3704(2) 0.5713(2) 0.0233(4) Uani 1 1 d . . . . .
H17 H 0.679842 0.387810 0.631846 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6740(2) 0.4346(2) 0.4516(2) 0.0242(4) Uani 1 1 d . . . . .
H18 H 0.734191 0.496358 0.427972 0.029 Uiso 1 1 calc R U . . .
C20 C 0.6161(2) 0.40675(19) 0.3668(2) 0.0225(4) Uani 1 1 d . . . . .
H19 H 0.638743 0.449849 0.283716 0.027 Uiso 1 1 calc R U . . .
C21 C 0.31440(19) 0.13897(19) 0.74820(18) 0.0185(4) Uani 1 1 d . . . . .
C22 C 0.3814(2) 0.0757(2) 0.8420(2) 0.0242(4) Uani 1 1 d . . . . .
H2 H 0.439769 0.000516 0.836882 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3616(2) 0.1242(2) 0.9430(2) 0.0293(5) Uani 1 1 d . . . . .
H6 H 0.407094 0.082141 1.008167 0.035 Uiso 1 1 calc R U . . .
C24 C 0.2765(2) 0.2332(3) 0.9504(2) 0.0329(5) Uani 1 1 d . . . . .
H5 H 0.264678 0.266522 1.019856 0.039 Uiso 1 1 calc R U . . .
C25 C 0.2083(2) 0.2940(2) 0.8566(2) 0.0284(5) Uani 1 1 d . . . . .
H3 H 0.148547 0.368243 0.862567 0.034 Uiso 1 1 calc R U . . .
C26 C 0.2268(2) 0.2474(2) 0.7544(2) 0.0219(4) Uani 1 1 d . . . . .
H4 H 0.180282 0.288730 0.689759 0.026 Uiso 1 1 calc R U . . .
C27 C 0.5613(2) 0.3092(2) 0.0714(2) 0.0275(5) Uani 1 1 d . . . . .
C28 C 0.6235(3) 0.3084(3) -0.0582(2) 0.0459(7) Uani 1 1 d . . . . .
H28A H 0.557693 0.349034 -0.110520 0.069 Uiso 1 1 calc R U . . .
H28B H 0.650772 0.221640 -0.065505 0.069 Uiso 1 1 calc R U . . .
H28C H 0.702668 0.353899 -0.083473 0.069 Uiso 1 1 calc R U . . .
C29 C 0.17861(19) 0.42206(19) 0.3512(2) 0.0216(4) Uani 1 1 d . . . . .
C30 C 0.0650(2) 0.5240(2) 0.3191(2) 0.0311(5) Uani 1 1 d . . . . .
H20 H 0.005674 0.539353 0.394133 0.047 Uiso 1 1 calc R U . . .
H21 H 0.013216 0.497328 0.270929 0.047 Uiso 1 1 calc R U . . .
H22 H 0.102627 0.601225 0.271600 0.047 Uiso 1 1 calc R U . . .
N1 N 0.38329(15) 0.13274(15) 0.43518(15) 0.0167(3) Uani 1 1 d . . . . .
N2 N 0.52953(16) 0.32169(15) 0.39663(15) 0.0178(3) Uani 1 1 d . . . . .
N3 N 0.34036(16) 0.09851(15) 0.63646(15) 0.0173(3) Uani 1 1 d . . . . .
O1 O 0.49384(16) 0.21909(15) 0.13419(14) 0.0261(3) Uani 1 1 d . . . . .
O2 O 0.5729(2) 0.39418(18) 0.11657(17) 0.0389(4) Uani 1 1 d . . . . .
O3 O 0.26141(15) 0.39298(15) 0.25914(15) 0.0269(3) Uani 1 1 d . . . . .
O4 O 0.18770(17) 0.37473(16) 0.45699(15) 0.0307(4) Uani 1 1 d . . . . .
Zn1 Zn 0.42466(2) 0.28054(2) 0.28354(2) 0.01921(6) Uani 1 1 d . . . . .
O5 O -0.1832(4) -0.4952(3) 0.9688(3) 0.0331(8) Uani 0.5 1 d . . P . .
H1O5 H -0.250549 -0.529853 1.014004 0.040 Uiso 0.5 1 d R U P . .
H2O5 H -0.199399 -0.469534 0.896914 0.040 Uiso 0.5 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C14 1.370(3) . ?
C1 N1 1.383(2) . ?
C1 C2 1.433(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.417(3) . ?
C3 C4 1.378(3) . ?
C3 H11 0.9500 . ?
C4 C5 1.398(3) . ?
C4 H10 0.9500 . ?
C5 C6 1.364(3) . ?
C5 H9 0.9500 . ?
C6 C7 1.414(3) . ?
C6 H8 0.9500 . ?
C7 C8 1.458(3) . ?
C8 C9 1.408(3) . ?
C8 C13 1.419(3) . ?
C9 C10 1.364(4) . ?
C9 H12 0.9500 . ?
C10 C11 1.388(4) . ?
C10 H13 0.9500 . ?
C11 C12 1.381(3) . ?
C11 H14 0.9500 . ?
C12 C13 1.399(3) . ?
C12 H15 0.9500 . ?
C13 C14 1.436(3) . ?
C14 N3 1.395(2) . ?
C15 N1 1.320(3) . ?
C15 N3 1.357(2) . ?
C15 C16 1.474(3) . ?
C16 N2 1.347(3) . ?
C16 C17 1.381(3) . ?
C17 C18 1.390(3) . ?
C17 H16 0.9500 . ?
C18 C19 1.374(3) . ?
C18 H17 0.9500 . ?
C19 C20 1.381(3) . ?
C19 H18 0.9500 . ?
C20 N2 1.337(2) . ?
C20 H19 0.9500 . ?
C21 C22 1.382(3) . ?
C21 C26 1.384(3) . ?
C21 N3 1.438(3) . ?
C22 C23 1.377(3) . ?
C22 H2 0.9500 . ?
C23 C24 1.378(3) . ?
C23 H6 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H5 0.9500 . ?
C25 C26 1.379(3) . ?
C25 H3 0.9500 . ?
C26 H4 0.9500 . ?
C27 O2 1.233(3) . ?
C27 O1 1.281(3) . ?
C27 C28 1.496(3) . ?
C27 Zn1 2.509(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O4 1.216(3) . ?
C29 O3 1.283(3) . ?
C29 C30 1.517(3) . ?
C30 H20 0.9800 . ?
C30 H21 0.9800 . ?
C30 H22 0.9800 . ?
N1 Zn1 2.0847(17) . ?
N2 Zn1 2.0532(17) . ?
O1 Zn1 1.9704(16) . ?
O2 Zn1 2.3869(18) . ?
O3 Zn1 1.9374(16) . ?
O5 H1O5 0.8500 . ?
O5 H2O5 0.8500 . ?

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
C14 C1 N1 109.74(17) . . ?
C14 C1 C2 122.12(18) . . ?
N1 C1 C2 128.11(18) . . ?
C3 C2 C7 120.55(19) . . ?
C3 C2 C1 122.48(18) . . ?
C7 C2 C1 116.94(19) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H11 119.9 . . ?
C2 C3 H11 119.9 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H10 120.0 . . ?
C5 C4 H10 120.0 . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H9 119.6 . . ?
C4 C5 H9 119.6 . . ?
C5 C6 C7 121.0(2) . . ?
C5 C6 H8 119.5 . . ?
C7 C6 H8 119.5 . . ?
C6 C7 C2 117.6(2) . . ?
C6 C7 C8 121.95(18) . . ?
C2 C7 C8 120.40(18) . . ?
C9 C8 C13 117.7(2) . . ?
C9 C8 C7 120.9(2) . . ?
C13 C8 C7 121.40(18) . . ?
C10 C9 C8 121.8(2) . . ?
C10 C9 H12 119.1 . . ?
C8 C9 H12 119.1 . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 H13 120.0 . . ?
C11 C10 H13 120.0 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H14 119.9 . . ?
C10 C11 H14 119.9 . . ?
C11 C12 C13 120.5(2) . . ?
C11 C12 H15 119.7 . . ?
C13 C12 H15 119.7 . . ?
C12 C13 C8 119.69(19) . . ?
C12 C13 C14 124.4(2) . . ?
C8 C13 C14 115.93(19) . . ?
C1 C14 N3 105.65(16) . . ?
C1 C14 C13 122.94(18) . . ?
N3 C14 C13 131.37(19) . . ?
N1 C15 N3 111.63(17) . . ?
N1 C15 C16 121.06(17) . . ?
N3 C15 C16 127.30(18) . . ?
N2 C16 C17 121.15(18) . . ?
N2 C16 C15 112.31(17) . . ?
C17 C16 C15 126.49(19) . . ?
C16 C17 C18 119.1(2) . . ?
C16 C17 H16 120.5 . . ?
C18 C17 H16 120.5 . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 H17 120.2 . . ?
C17 C18 H17 120.2 . . ?
C18 C19 C20 118.22(19) . . ?
C18 C19 H18 120.9 . . ?
C20 C19 H18 120.9 . . ?
N2 C20 C19 122.7(2) . . ?
N2 C20 H19 118.6 . . ?
C19 C20 H19 118.6 . . ?
C22 C21 C26 121.9(2) . . ?
C22 C21 N3 120.73(18) . . ?
C26 C21 N3 117.29(18) . . ?
C23 C22 C21 118.5(2) . . ?
C23 C22 H2 120.7 . . ?
C21 C22 H2 120.7 . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H6 119.7 . . ?
C24 C23 H6 119.7 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H5 120.0 . . ?
C25 C24 H5 120.0 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H3 119.8 . . ?
C24 C25 H3 119.8 . . ?
C25 C26 C21 118.6(2) . . ?
C25 C26 H4 120.7 . . ?
C21 C26 H4 120.7 . . ?
O2 C27 O1 120.7(2) . . ?
O2 C27 C28 121.4(2) . . ?
O1 C27 C28 117.8(2) . . ?
O2 C27 Zn1 69.99(13) . . ?
O1 C27 Zn1 50.91(10) . . ?
C28 C27 Zn1 167.81(19) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C29 O3 124.53(19) . . ?
O4 C29 C30 120.8(2) . . ?
O3 C29 C30 114.6(2) . . ?
C29 C30 H20 109.5 . . ?
C29 C30 H21 109.5 . . ?
H20 C30 H21 109.5 . . ?
C29 C30 H22 109.5 . . ?
H20 C30 H22 109.5 . . ?
H21 C30 H22 109.5 . . ?
C15 N1 C1 106.06(16) . . ?
C15 N1 Zn1 107.64(12) . . ?
C1 N1 Zn1 139.52(14) . . ?
C20 N2 C16 119.22(18) . . ?
C20 N2 Zn1 127.03(15) . . ?
C16 N2 Zn1 113.66(13) . . ?
C15 N3 C14 106.90(16) . . ?
C15 N3 C21 122.90(16) . . ?
C14 N3 C21 126.82(16) . . ?
C27 O1 Zn1 98.79(14) . . ?
C27 O2 Zn1 80.98(14) . . ?
C29 O3 Zn1 119.73(14) . . ?
O3 Zn1 O1 107.14(7) . . ?
O3 Zn1 N2 114.59(7) . . ?
O1 Zn1 N2 129.16(7) . . ?
O3 Zn1 N1 110.13(6) . . ?
O1 Zn1 N1 111.13(7) . . ?
N2 Zn1 N1 80.73(7) . . ?
O3 Zn1 O2 96.93(7) . . ?
O1 Zn1 O2 59.28(7) . . ?
N2 Zn1 O2 87.38(7) . . ?
N1 Zn1 O2 152.92(7) . . ?
O3 Zn1 C27 102.45(7) . . ?
O1 Zn1 C27 30.30(7) . . ?
N2 Zn1 C27 110.10(7) . . ?
N1 Zn1 C27 137.32(7) . . ?
O2 Zn1 C27 29.03(7) . . ?
H1O5 O5 H2O5 107.7 . . ?

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
C14 C1 C2 C3 176.14(19) . . . . ?
N1 C1 C2 C3 -1.9(3) . . . . ?
C14 C1 C2 C7 -1.9(3) . . . . ?
N1 C1 C2 C7 -179.96(18) . . . . ?
C7 C2 C3 C4 0.1(3) . . . . ?
C1 C2 C3 C4 -177.97(19) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C5 C6 C7 C2 0.4(3) . . . . ?
C5 C6 C7 C8 -179.17(19) . . . . ?
C3 C2 C7 C6 -0.4(3) . . . . ?
C1 C2 C7 C6 177.72(17) . . . . ?
C3 C2 C7 C8 179.21(18) . . . . ?
C1 C2 C7 C8 -2.7(3) . . . . ?
C6 C7 C8 C9 4.3(3) . . . . ?
C2 C7 C8 C9 -175.31(19) . . . . ?
C6 C7 C8 C13 -176.29(19) . . . . ?
C2 C7 C8 C13 4.1(3) . . . . ?
C13 C8 C9 C10 -1.1(3) . . . . ?
C7 C8 C9 C10 178.3(2) . . . . ?
C8 C9 C10 C11 1.1(4) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C8 0.4(3) . . . . ?
C11 C12 C13 C14 -177.7(2) . . . . ?
C9 C8 C13 C12 0.3(3) . . . . ?
C7 C8 C13 C12 -179.10(19) . . . . ?
C9 C8 C13 C14 178.55(18) . . . . ?
C7 C8 C13 C14 -0.9(3) . . . . ?
N1 C1 C14 N3 1.5(2) . . . . ?
C2 C1 C14 N3 -176.82(17) . . . . ?
N1 C1 C14 C13 -176.27(17) . . . . ?
C2 C1 C14 C13 5.4(3) . . . . ?
C12 C13 C14 C1 174.3(2) . . . . ?
C8 C13 C14 C1 -3.8(3) . . . . ?
C12 C13 C14 N3 -2.9(3) . . . . ?
C8 C13 C14 N3 179.03(19) . . . . ?
N1 C15 C16 N2 11.6(2) . . . . ?
N3 C15 C16 N2 -168.17(18) . . . . ?
N1 C15 C16 C17 -165.87(19) . . . . ?
N3 C15 C16 C17 14.4(3) . . . . ?
N2 C16 C17 C18 0.6(3) . . . . ?
C15 C16 C17 C18 177.86(18) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C18 C19 C20 N2 0.9(3) . . . . ?
C26 C21 C22 C23 -1.3(3) . . . . ?
N3 C21 C22 C23 174.57(19) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
C23 C24 C25 C26 -1.1(4) . . . . ?
C24 C25 C26 C21 0.0(3) . . . . ?
C22 C21 C26 C25 1.2(3) . . . . ?
N3 C21 C26 C25 -174.84(19) . . . . ?
N3 C15 N1 C1 0.4(2) . . . . ?
C16 C15 N1 C1 -179.39(16) . . . . ?
N3 C15 N1 Zn1 157.66(13) . . . . ?
C16 C15 N1 Zn1 -22.1(2) . . . . ?
C14 C1 N1 C15 -1.2(2) . . . . ?
C2 C1 N1 C15 176.99(18) . . . . ?
C14 C1 N1 Zn1 -146.63(16) . . . . ?
C2 C1 N1 Zn1 31.6(3) . . . . ?
C19 C20 N2 C16 -1.5(3) . . . . ?
C19 C20 N2 Zn1 174.81(15) . . . . ?
C17 C16 N2 C20 0.7(3) . . . . ?
C15 C16 N2 C20 -176.95(17) . . . . ?
C17 C16 N2 Zn1 -176.07(14) . . . . ?
C15 C16 N2 Zn1 6.30(19) . . . . ?
N1 C15 N3 C14 0.5(2) . . . . ?
C16 C15 N3 C14 -179.69(18) . . . . ?
N1 C15 N3 C21 -159.96(17) . . . . ?
C16 C15 N3 C21 19.8(3) . . . . ?
C1 C14 N3 C15 -1.2(2) . . . . ?
C13 C14 N3 C15 176.3(2) . . . . ?
C1 C14 N3 C21 158.25(18) . . . . ?
C13 C14 N3 C21 -24.2(3) . . . . ?
C22 C21 N3 C15 -108.7(2) . . . . ?
C26 C21 N3 C15 67.4(2) . . . . ?
C22 C21 N3 C14 94.9(2) . . . . ?
C26 C21 N3 C14 -89.1(2) . . . . ?
O2 C27 O1 Zn1 4.9(3) . . . . ?
C28 C27 O1 Zn1 -174.3(2) . . . . ?
O1 C27 O2 Zn1 -4.1(2) . . . . ?
C28 C27 O2 Zn1 175.2(2) . . . . ?
O4 C29 O3 Zn1 -7.4(3) . . . . ?
C30 C29 O3 Zn1 172.00(14) . . . . ?

_refine_diff_density_max         0.784
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.088


