# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 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_4
_database_code_depnum_ccdc_archive 'CCDC 1569848'
loop_
_audit_author_name
_audit_author_address
Jun-Yi
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2021-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H15 I3 N2  Zn'
_chemical_formula_weight         573.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
I I -0.4740 1.8120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 '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                   11.1288(11)
_cell_length_b                   9.8748(9)
_cell_length_c                   15.7855(14)
_cell_angle_alpha                90
_cell_angle_beta                 126.394(6)
_cell_angle_gamma                90
_cell_volume                     1396.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5492
_cell_measurement_theta_min      2.2735
_cell_measurement_theta_max      27.9258

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.727
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    8.358
_shelx_estimated_absorpt_T_min   0.300
_shelx_estimated_absorpt_T_max   0.348
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11606
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.769
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_full        25.007
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2455
_reflns_number_gt                2138
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²+10.0752P] 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         2455
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.19250(9) -0.26995(8) -0.38453(6) 0.0280(2) Uani 1 1 d . . . . .
I1 I -0.17476(7) -0.28833(6) -0.21667(4) 0.0475(2) Uani 1 1 d . . . . .
I2 I -0.30665(7) -0.47437(6) -0.50138(5) 0.0514(2) Uani 1 1 d . . . . .
I3 I -0.30206(7) -0.04746(6) -0.47952(5) 0.0531(2) Uani 1 1 d . . . . .
N1 N 0.0320(6) -0.2691(5) -0.3369(4) 0.0234(11) Uani 1 1 d . . . . .
N2 N 0.2986(7) -0.2643(6) -0.2853(5) 0.0325(13) Uani 1 1 d . . . . .
C1 C 0.1015(8) -0.4051(8) -0.3050(7) 0.045(2) Uani 1 1 d . . . . .
H1A H 0.0388 -0.4685 -0.3619 0.054 Uiso 1 1 calc R U . . .
H1B H 0.1069 -0.4351 -0.2443 0.054 Uiso 1 1 calc R U . . .
C2 C 0.2561(9) -0.4072(8) -0.2781(7) 0.0406(18) Uani 1 1 d . . . . .
H2A H 0.2579 -0.4657 -0.3267 0.049 Uiso 1 1 calc R U . . .
H2B H 0.3269 -0.4421 -0.2074 0.049 Uiso 1 1 calc R U . . .
C3 C 0.0334(10) -0.2229(11) -0.4240(7) 0.053(2) Uani 1 1 d . . . . .
H3A H -0.0122 -0.1340 -0.4461 0.063 Uiso 1 1 calc R U . . .
H3B H -0.0263 -0.2842 -0.4830 0.063 Uiso 1 1 calc R U . . .
C4 C 0.1893(10) -0.2156(10) -0.3956(7) 0.051(2) Uani 1 1 d . . . . .
H4A H 0.1954 -0.2714 -0.4435 0.062 Uiso 1 1 calc R U . . .
H4B H 0.2123 -0.1229 -0.4018 0.062 Uiso 1 1 calc R U . . .
C5 C 0.1307(10) -0.1794(11) -0.2452(8) 0.058(3) Uani 1 1 d . . . . .
H5A H 0.1308 -0.2096 -0.1867 0.070 Uiso 1 1 calc R U . . .
H5B H 0.0911 -0.0880 -0.2630 0.070 Uiso 1 1 calc R U . . .
C6 C 0.2864(10) -0.1778(11) -0.2121(8) 0.058(3) Uani 1 1 d . . . . .
H6A H 0.3532 -0.2120 -0.1408 0.069 Uiso 1 1 calc R U . . .
H6B H 0.3155 -0.0856 -0.2131 0.069 Uiso 1 1 calc R U . . .
C7 C 0.4528(9) -0.2608(10) -0.2567(8) 0.050(2) Uani 1 1 d . . . . .
H7A H 0.5225 -0.2923 -0.1857 0.075 Uiso 1 1 calc R U . . .
H7B H 0.4577 -0.3183 -0.3036 0.075 Uiso 1 1 calc R U . . .
H7C H 0.4775 -0.1697 -0.2622 0.075 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.140(6) . ?
Zn1 I2 2.5120(10) . ?
Zn1 I3 2.5283(10) . ?
Zn1 I1 2.5441(9) . ?
N1 C3 1.458(9) . ?
N1 C1 1.481(9) . ?
N1 C5 1.483(10) . ?
N2 C4 1.493(11) . ?
N2 C7 1.493(10) . ?
N2 C6 1.507(10) . ?
N2 C2 1.514(10) . ?
C1 C2 1.507(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.514(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.483(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 I2 103.75(14) . . ?
N1 Zn1 I3 104.87(14) . . ?
I2 Zn1 I3 114.02(4) . . ?
N1 Zn1 I1 106.35(14) . . ?
I2 Zn1 I1 113.60(4) . . ?
I3 Zn1 I1 113.06(4) . . ?
C3 N1 C1 107.9(6) . . ?
C3 N1 C5 108.5(7) . . ?
C1 N1 C5 105.9(7) . . ?
C3 N1 Zn1 109.5(5) . . ?
C1 N1 Zn1 112.4(4) . . ?
C5 N1 Zn1 112.3(4) . . ?
C4 N2 C7 109.9(7) . . ?
C4 N2 C6 109.2(7) . . ?
C7 N2 C6 111.4(7) . . ?
C4 N2 C2 108.3(6) . . ?
C7 N2 C2 110.7(6) . . ?
C6 N2 C2 107.2(7) . . ?
N1 C1 C2 112.8(6) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 N2 108.8(6) . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
N2 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 C4 112.8(7) . . ?
N1 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N2 C4 C3 109.1(6) . . ?
N2 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
N2 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N1 C5 C6 112.6(7) . . ?
N1 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N1 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 N2 110.0(7) . . ?
C5 C6 H6A 109.7 . . ?
N2 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
N2 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 C2 55.4(9) . . . . ?
C5 N1 C1 C2 -60.7(9) . . . . ?
Zn1 N1 C1 C2 176.3(6) . . . . ?
N1 C1 C2 N2 3.6(10) . . . . ?
C4 N2 C2 C1 -60.9(9) . . . . ?
C7 N2 C2 C1 178.6(7) . . . . ?
C6 N2 C2 C1 56.9(9) . . . . ?
C1 N1 C3 C4 -59.0(10) . . . . ?
C5 N1 C3 C4 55.4(10) . . . . ?
Zn1 N1 C3 C4 178.4(7) . . . . ?
C7 N2 C4 C3 178.7(8) . . . . ?
C6 N2 C4 C3 -58.8(10) . . . . ?
C2 N2 C4 C3 57.7(10) . . . . ?
N1 C3 C4 N2 2.4(12) . . . . ?
C3 N1 C5 C6 -58.5(11) . . . . ?
C1 N1 C5 C6 57.2(11) . . . . ?
Zn1 N1 C5 C6 -179.7(7) . . . . ?
N1 C5 C6 N2 2.6(13) . . . . ?
C4 N2 C6 C5 56.2(11) . . . . ?
C7 N2 C6 C5 177.9(9) . . . . ?
C2 N2 C6 C5 -60.9(10) . . . . ?

_refine_diff_density_max         1.479
_refine_diff_density_min         -1.533
_refine_diff_density_rms         0.183




####################################################################### 
# 
# 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_3_296K
_database_code_depnum_ccdc_archive 'CCDC 2013918'
loop_
_audit_author_name
_audit_author_address
'JunYi Li'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2020-07-03 deposited with the CCDC.	2021-01-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_3_296K              
;
PROBLEM: Check Calcd Resid. Dens.  0.20A   From Zn1             2.59 eA-3
RESPONSE: Residual electronic density without any chemical sense.
;
_vrf_PLAT972_3_296K              
;
PROBLEM: Check Calcd Resid. Dens.  0.52A   From I3             -3.02 eA-3
RESPONSE: Residual electronic density without any chemical sense. 
;
_vrf_PLAT972_3_296K_2            
;
PROBLEM: Check Calcd Resid. Dens.  0.66A   From I3             -2.84 eA-3
RESPONSE: Residual electronic density without any chemical sense. 
;
_vrf_PLAT972_3_296K_3            
;
PROBLEM: Check Calcd Resid. Dens.  0.34A   From I3             -2.82 eA-3
RESPONSE: Residual electronic density without any chemical sense. 
;
_vrf_PLAT971_3_296K_2            
;
PROBLEM: Check Calcd Resid. Dens.  0.74A   From I1              1.71 eA-3
RESPONSE: Residual electronic density without any chemical sense.
;
_vrf_PLAT971_3_296K_3            
;
PROBLEM: Check Calcd Resid. Dens.  0.79A   From I2              1.66 eA-3
RESPONSE: Residual electronic density without any chemical sense.
;
# Added during the CSD deposition process: Friday 03 July 2020 12:47 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H17 I3 N2 Zn'
_chemical_formula_weight         587.30

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'
I I -0.4742 1.8119 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   14.4585(3)
_cell_length_b                   13.1776(3)
_cell_length_c                   14.7761(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2815.27(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2472
_cell_measurement_theta_min      2.505
_cell_measurement_theta_max      25.018

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.771
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    8.295
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_T_max  0.38
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER CCD41'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26294
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.505
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_full        25.018
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2472
_reflns_number_gt                2199
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1134P)²+49.1482P] 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     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00095(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2472
_refine_ls_number_parameters     129
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1896
_refine_ls_wR_factor_gt          0.1838
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.062
_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 0.8051(8) 0.2902(9) 0.3372(7) 0.031(2) Uani 1 1 d . U . . .
H1A H 0.829150 0.353748 0.313897 0.037 Uiso 1 1 calc R U . . .
H1B H 0.738075 0.294105 0.337521 0.037 Uiso 1 1 calc R U . . .
C2 C 0.9790(7) 0.1992(9) 0.3604(8) 0.034(2) Uani 1 1 d . U . . .
H2A H 1.006811 0.236146 0.310572 0.041 Uiso 1 1 calc R U . . .
H2B H 1.026395 0.156724 0.387385 0.041 Uiso 1 1 calc R U . . .
C3 C 0.8531(8) 0.0897(7) 0.4021(7) 0.030(2) Uani 1 1 d . U . . .
H3A H 0.895410 0.048828 0.437660 0.036 Uiso 1 1 calc R U . . .
H3B H 0.804986 0.045427 0.379081 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8371(7) 0.2008(8) 0.2761(7) 0.030(2) Uani 1 1 d . U . . .
H4A H 0.783850 0.161250 0.257551 0.035 Uiso 1 1 calc R U . . .
H4B H 0.866606 0.227442 0.222123 0.035 Uiso 1 1 calc R U . . .
C5 C 0.8099(7) 0.1700(8) 0.4623(7) 0.027(2) Uani 1 1 d . U . . .
H5A H 0.743011 0.165060 0.459481 0.032 Uiso 1 1 calc R U . . .
H5B H 0.828901 0.159429 0.524519 0.032 Uiso 1 1 calc R U . . .
C6 C 0.9437(7) 0.2741(8) 0.4306(8) 0.032(2) Uani 1 1 d . U . . .
H6A H 0.966929 0.255700 0.489972 0.038 Uiso 1 1 calc R U . . .
H6B H 0.965566 0.341761 0.416324 0.038 Uiso 1 1 calc R U . . .
C7 C 0.8070(8) 0.3548(9) 0.4957(8) 0.034(2) Uani 1 1 d . U . . .
H7A H 0.841236 0.348581 0.551879 0.041 Uiso 1 1 calc R U . . .
H7B H 0.821824 0.420369 0.469717 0.041 Uiso 1 1 calc R U . . .
C8 C 0.7057(9) 0.3525(10) 0.5170(9) 0.045(3) Uani 1 1 d . U . . .
H8A H 0.670899 0.350144 0.461737 0.067 Uiso 1 1 calc R U . . .
H8B H 0.689249 0.412394 0.550348 0.067 Uiso 1 1 calc R U . . .
H8C H 0.691973 0.293497 0.552725 0.067 Uiso 1 1 calc R U . . .
I1 I 1.07260(6) 0.09761(7) 0.13778(6) 0.0504(4) Uani 1 1 d . U . . .
I2 I 0.82904(6) -0.07090(7) 0.16583(6) 0.0466(4) Uani 1 1 d . U . . .
I3 I 1.03239(9) -0.08967(9) 0.35625(8) 0.0708(5) Uani 1 1 d . U . . .
N2 N 0.9033(5) 0.1346(6) 0.3258(5) 0.0191(16) Uani 1 1 d . . . . .
N1 N 0.8401(5) 0.2727(6) 0.4312(5) 0.0209(16) Uani 1 1 d . . . . .
Zn1 Zn 0.95991(8) 0.01636(9) 0.24400(7) 0.0256(4) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.496(12) . ?
C1 C4 1.554(15) . ?
C2 N2 1.478(13) . ?
C2 C6 1.520(15) . ?
C3 N2 1.465(13) . ?
C3 C5 1.517(14) . ?
C4 N2 1.489(12) . ?
C5 N1 1.494(12) . ?
C6 N1 1.498(13) . ?
C7 C8 1.499(17) . ?
C7 N1 1.518(13) . ?
I1 Zn1 2.5030(14) . ?
I2 Zn1 2.4974(14) . ?
I3 Zn1 2.4085(15) . ?
N2 Zn1 2.135(8) . ?

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 C4 108.8(8) . . ?
N2 C2 C6 111.2(8) . . ?
N2 C3 C5 112.0(8) . . ?
N2 C4 C1 110.5(8) . . ?
N1 C5 C3 109.3(8) . . ?
N1 C6 C2 109.4(8) . . ?
C8 C7 N1 115.2(10) . . ?
C3 N2 C2 109.4(8) . . ?
C3 N2 C4 107.3(8) . . ?
C2 N2 C4 108.0(8) . . ?
C3 N2 Zn1 109.3(6) . . ?
C2 N2 Zn1 109.4(6) . . ?
C4 N2 Zn1 113.3(6) . . ?
C5 N1 C1 109.0(8) . . ?
C5 N1 C6 107.7(8) . . ?
C1 N1 C6 109.3(8) . . ?
C5 N1 C7 111.1(8) . . ?
C1 N1 C7 111.5(8) . . ?
C6 N1 C7 108.1(8) . . ?
N2 Zn1 I3 101.6(2) . . ?
N2 Zn1 I2 107.9(2) . . ?
I3 Zn1 I2 112.40(6) . . ?
N2 Zn1 I1 107.0(2) . . ?
I3 Zn1 I1 113.38(6) . . ?
I2 Zn1 I1 113.59(5) . . ?

_refine_diff_density_max         2.537
_refine_diff_density_min         -3.000
_refine_diff_density_rms         0.302

####################################################################### 
# 
# 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_4_296K
_database_code_depnum_ccdc_archive 'CCDC 2013919'
loop_
_audit_author_name
_audit_author_address
'JunYi Li'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2020-07-03 deposited with the CCDC.	2021-01-05 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H16 F I3 N2 Zn'
_chemical_formula_sum            'C8 H16 F I3 N2 Zn'
_chemical_formula_weight         605.30
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   19.9308(14)
_cell_length_b                   7.8474(5)
_cell_length_c                   9.8836(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1545.84(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      2.509
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.567
_exptl_absorpt_correction_T_max  0.36
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19892
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.903
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER CCD 41'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2986
_reflns_number_total             3036
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    ?
_refine_diff_density_max         1.063
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3036
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+3.9828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0712
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.93(5)
 0.07(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C6(H6A,H6B), C7(H7A,H7B), C5(H5A,H5B), C8(H8A,H8B),
 C3(H3A,H3B), C4(H4A,H4B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.60327(4) -0.06015(9) 0.46696(7) 0.04653(18) Uani 1 1 d . . . . .
Zn1 Zn 0.66013(5) 0.09920(12) 0.65779(10) 0.0274(2) Uani 1 1 d . . . . .
I2 I 0.62378(4) -0.00248(9) 0.89060(9) 0.04859(18) Uani 1 1 d . . . . .
C1 C 0.9929(5) -0.1849(17) 0.7462(11) 0.051(3) Uani 1 1 d . . . . .
H1A H 0.966067 -0.281097 0.775595 0.061 Uiso 1 1 calc R . . . .
H1B H 1.037082 -0.227273 0.722088 0.061 Uiso 1 1 calc R . . . .
C2 C 0.9613(5) -0.1064(14) 0.6254(11) 0.040(2) Uani 1 1 d . . . . .
H2A H 0.965752 -0.185027 0.550182 0.048 Uiso 1 1 calc R . . . .
H2B H 0.986325 -0.004360 0.602366 0.048 Uiso 1 1 calc R . . . .
N1 N 0.8882(3) -0.0590(9) 0.6392(7) 0.0274(14) Uani 1 1 d . . . . .
I3 I 0.66170(3) 0.42288(7) 0.62150(6) 0.04017(17) Uani 1 1 d . . . . .
N2 N 0.7629(3) 0.0280(8) 0.6491(6) 0.0222(12) Uani 1 1 d . . . . .
F1 F 0.9988(4) -0.0728(15) 0.8486(8) 0.092(3) Uani 1 1 d . . . . .
C6 C 0.8786(5) 0.0963(13) 0.7297(12) 0.040(2) Uani 1 1 d . . . . .
H6A H 0.900675 0.194441 0.689978 0.048 Uiso 1 1 calc R . . . .
H6B H 0.898354 0.075306 0.817845 0.048 Uiso 1 1 calc R . . . .
C7 C 0.7725(5) -0.1536(12) 0.6825(10) 0.037(2) Uani 1 1 d . . . . .
H7A H 0.752168 -0.223178 0.612467 0.045 Uiso 1 1 calc R . . . .
H7B H 0.749935 -0.178762 0.767163 0.045 Uiso 1 1 calc R . . . .
C5 C 0.8036(4) 0.1311(13) 0.7446(10) 0.035(2) Uani 1 1 d . . . . .
H5A H 0.789923 0.105409 0.836567 0.042 Uiso 1 1 calc R . . . .
H5B H 0.795125 0.251114 0.728446 0.042 Uiso 1 1 calc R . . . .
C8 C 0.8466(5) -0.1995(13) 0.6952(9) 0.037(2) Uani 1 1 d . . . . .
H8A H 0.857846 -0.217780 0.789518 0.044 Uiso 1 1 calc R . . . .
H8B H 0.855587 -0.304071 0.646083 0.044 Uiso 1 1 calc R . . . .
C3 C 0.8625(5) -0.0106(13) 0.5009(8) 0.0319(18) Uani 1 1 d . . . . .
H3A H 0.863731 -0.109134 0.441669 0.038 Uiso 1 1 calc R . . . .
H3B H 0.890969 0.077005 0.462159 0.038 Uiso 1 1 calc R . . . .
C4 C 0.7909(5) 0.0551(13) 0.5120(9) 0.036(2) Uani 1 1 d . . . . .
H4A H 0.790117 0.175808 0.490973 0.043 Uiso 1 1 calc R . . . .
H4B H 0.762970 -0.003172 0.446187 0.043 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Zn1 2.5309(12) . ?
Zn1 I2 2.5409(13) . ?
Zn1 I3 2.5654(11) . ?
Zn1 N2 2.125(6) . ?
C1 C2 1.484(14) . ?
C1 F1 1.347(14) . ?
C2 N1 1.511(11) . ?
N1 C6 1.524(11) . ?
N1 C8 1.486(12) . ?
N1 C3 1.509(10) . ?
N2 C7 1.476(11) . ?
N2 C5 1.485(10) . ?
N2 C4 1.480(11) . ?
C6 C5 1.527(13) . ?
C7 C8 1.525(13) . ?
C3 C4 1.522(12) . ?

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
I1 Zn1 I2 113.08(4) . . ?
I1 Zn1 I3 112.98(4) . . ?
I2 Zn1 I3 116.17(4) . . ?
N2 Zn1 I1 105.76(17) . . ?
N2 Zn1 I2 103.24(17) . . ?
N2 Zn1 I3 104.05(18) . . ?
F1 C1 C2 111.7(10) . . ?
C1 C2 N1 116.1(8) . . ?
C2 N1 C6 111.8(7) . . ?
C8 N1 C2 112.9(7) . . ?
C8 N1 C6 107.8(7) . . ?
C8 N1 C3 109.5(7) . . ?
C3 N1 C2 107.9(7) . . ?
C3 N1 C6 106.7(7) . . ?
C7 N2 Zn1 111.7(5) . . ?
C7 N2 C5 108.3(7) . . ?
C7 N2 C4 107.2(7) . . ?
C5 N2 Zn1 110.9(5) . . ?
C4 N2 Zn1 111.2(5) . . ?
C4 N2 C5 107.4(7) . . ?
N1 C6 C5 108.8(7) . . ?
N2 C7 C8 111.8(8) . . ?
N2 C5 C6 112.1(7) . . ?
N1 C8 C7 109.6(7) . . ?
N1 C3 C4 109.8(7) . . ?
N2 C4 C3 111.7(7) . . ?

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.93(5)
2 0.07(5)

####################################################################### 
# 
# 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_2_296K
_database_code_depnum_ccdc_archive 'CCDC 2013917'
loop_
_audit_author_name
_audit_author_address
'JunYi Li'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2020-07-03 deposited with the CCDC.	2021-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H14 F I3 N2 Zn'
_chemical_formula_weight         591.27

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'
F F 0.0171 0.0103 '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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.5020(3)
_cell_length_b                   12.1104(4)
_cell_length_c                   12.4906(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.573(2)
_cell_angle_gamma                90
_cell_volume                     1432.76(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2513
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      25

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.741
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    8.160
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_T_max  0.4
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  BRUKERCCD41
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14487
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.730
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2513
_reflns_number_gt                2179
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+9.3246P] 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         2513
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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 0.7789(8) 0.6854(6) 0.7367(7) 0.0425(19) Uani 1 1 d . . . . .
H1A H 0.787499 0.695933 0.660544 0.051 Uiso 1 1 calc R U . . .
H1B H 0.852363 0.727904 0.776232 0.051 Uiso 1 1 calc R U . . .
C2 C 0.6262(8) 0.8453(6) 0.7464(6) 0.0352(16) Uani 1 1 d . . . . .
H2A H 0.647398 0.862608 0.673560 0.042 Uiso 1 1 calc R U . . .
H2B H 0.693448 0.883974 0.795495 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4782(8) 0.8821(6) 0.7641(7) 0.0383(17) Uani 1 1 d . . . . .
H3A H 0.482377 0.945251 0.812051 0.046 Uiso 1 1 calc R U . . .
H3B H 0.430650 0.905018 0.696120 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4796(7) 0.7502(7) 0.9088(6) 0.0369(17) Uani 1 1 d . . . . .
H4A H 0.424890 0.694939 0.943370 0.044 Uiso 1 1 calc R U . . .
H4B H 0.497856 0.810627 0.959014 0.044 Uiso 1 1 calc R U . . .
C5 C 0.6188(7) 0.7001(7) 0.8824(6) 0.0366(17) Uani 1 1 d . . . . .
H5A H 0.618375 0.621182 0.895496 0.044 Uiso 1 1 calc R U . . .
H5B H 0.695815 0.732637 0.927401 0.044 Uiso 1 1 calc R U . . .
C6 C 0.5226(7) 0.6656(6) 0.6965(6) 0.0305(15) Uani 1 1 d . . . . .
H6A H 0.532426 0.586194 0.703605 0.037 Uiso 1 1 calc R U . . .
H6B H 0.528754 0.684901 0.621593 0.037 Uiso 1 1 calc R U . . .
C7 C 0.3810(7) 0.7020(6) 0.7328(6) 0.0357(16) Uani 1 1 d . . . . .
H7A H 0.320727 0.725965 0.670786 0.043 Uiso 1 1 calc R U . . .
H7B H 0.335726 0.639626 0.764609 0.043 Uiso 1 1 calc R U . . .
F1 F 0.7928(5) 0.5774(4) 0.7620(4) 0.0524(12) Uani 1 1 d . . . . .
I1 I 0.24097(6) 1.00313(4) 0.97870(4) 0.04684(17) Uani 1 1 d . . . . .
I2 I 0.06716(6) 0.89195(5) 0.66883(4) 0.04943(18) Uani 1 1 d . . . . .
I3 I 0.09456(7) 0.67076(6) 0.93332(5) 0.0571(2) Uani 1 1 d . . . . .
N1 N 0.6383(6) 0.7226(4) 0.7651(4) 0.0289(12) Uani 1 1 d . . . . .
N2 N 0.3959(6) 0.7921(4) 0.8110(4) 0.0254(12) Uani 1 1 d . . . . .
Zn1 Zn 0.19291(8) 0.84405(7) 0.84996(6) 0.0309(2) 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 F1 1.349(9) . ?
C1 N1 1.480(9) . ?
C2 N1 1.507(9) . ?
C2 C3 1.508(10) . ?
C3 N2 1.489(9) . ?
C4 N2 1.493(8) . ?
C4 C5 1.515(10) . ?
C5 N1 1.516(9) . ?
C6 N1 1.507(8) . ?
C6 C7 1.519(9) . ?
C7 N2 1.464(8) . ?
I1 Zn1 2.5276(9) . ?
I2 Zn1 2.5400(10) . ?
I3 Zn1 2.5528(10) . ?
N2 Zn1 2.122(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
F1 C1 N1 108.2(6) . . ?
N1 C2 C3 109.2(5) . . ?
N2 C3 C2 111.5(6) . . ?
N2 C4 C5 112.1(6) . . ?
C4 C5 N1 108.3(6) . . ?
N1 C6 C7 108.7(5) . . ?
N2 C7 C6 112.0(6) . . ?
C1 N1 C6 110.8(5) . . ?
C1 N1 C2 108.8(5) . . ?
C6 N1 C2 108.7(5) . . ?
C1 N1 C5 111.0(6) . . ?
C6 N1 C5 109.2(5) . . ?
C2 N1 C5 108.3(5) . . ?
C7 N2 C3 108.0(5) . . ?
C7 N2 C4 108.0(5) . . ?
C3 N2 C4 108.0(6) . . ?
C7 N2 Zn1 109.4(4) . . ?
C3 N2 Zn1 112.9(4) . . ?
C4 N2 Zn1 110.4(4) . . ?
N2 Zn1 I1 104.50(14) . . ?
N2 Zn1 I2 103.60(14) . . ?
I1 Zn1 I2 116.16(4) . . ?
N2 Zn1 I3 102.64(15) . . ?
I1 Zn1 I3 114.87(4) . . ?
I2 Zn1 I3 112.92(4) . . ?

_refine_diff_density_max         1.130
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.146

