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

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

data_p21c
_database_code_depnum_ccdc_archive 'CCDC 2052707'
loop_
_audit_author_name
_audit_author_address
'H. H. Li'
;Fuzhou University
China
;
_audit_update_record             
;
2021-06-29 deposited with the CCDC.	2022-01-03 downloaded from the CCDC.
;
_audit_creation_date             2021-06-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C12 H10 I), C4 Cd N4 S4'
_chemical_formula_sum            'C28 H20 Cd I2 N4 S4'
_chemical_formula_weight         906.93
_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'
Cd Cd -0.8075 1.2024 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/c
_space_group_name_Hall           -P2ybc
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                   5.8133(6)
_cell_length_b                   16.3428(17)
_cell_length_c                   17.578(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.833(10)
_cell_angle_gamma                90
_cell_volume                     1606.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2235
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.841
_exptl_absorpt_coefficient_mu    2.886
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12760
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.534
_diffrn_reflns_theta_min         2.409
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2811
_reflns_number_total             3763
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.711
_refine_diff_density_min         -1.737
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3763
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.142
_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)+(0.0629P)²+11.9948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1785
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(S1A)=Sof(N1A)=1-FVAR(1)
 Sof(S1)=Sof(N1)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12)
;
_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 0.40489(10) 0.75577(3) 0.61971(4) 0.0505(2) Uani 1 1 d . . . . .
Cd1 Cd 1.000000 1.000000 0.500000 0.0905(5) Uani 1 2 d S T P . .
S1 S 0.3896(7) 0.9635(3) 0.6394(3) 0.0669(15) Uani 0.677(9) 1 d . . . A 1
S1A S 0.7894(13) 1.0197(5) 0.6452(5) 0.055(3) Uani 0.323(9) 1 d . . . A 2
S2 S 0.7076(5) 0.71319(14) 0.49820(16) 0.0609(6) Uani 1 1 d . . . . .
N1 N 0.769(2) 1.0063(9) 0.5779(12) 0.085(5) Uani 0.677(9) 1 d . . . A 1
N1A N 0.337(5) 0.9542(15) 0.574(2) 0.062(7) Uani 0.323(9) 1 d . . . A 2
N2 N 0.8846(18) 0.8676(5) 0.4843(8) 0.093(4) Uani 1 1 d . . . . .
C1 C 0.2311(19) 0.7633(7) 0.7120(6) 0.063(3) Uani 1 1 d . . . . .
C2 C 0.0589(17) 0.8228(8) 0.7043(6) 0.070(3) Uani 1 1 d . . . . .
H2 H 0.019175 0.857236 0.660483 0.085 Uiso 1 1 calc R . . . .
C3 C -0.054(2) 0.8295(11) 0.7646(9) 0.097(5) Uani 1 1 d . . . . .
H3 H -0.173942 0.868160 0.760563 0.117 Uiso 1 1 calc R . . . .
C4 C 0.009(3) 0.7815(14) 0.8275(10) 0.124(7) Uani 1 1 d . . . . .
H4 H -0.062149 0.789160 0.868455 0.148 Uiso 1 1 calc R . . . .
C5 C 0.177(3) 0.7202(12) 0.8336(8) 0.111(6) Uani 1 1 d . . . . .
H5 H 0.209572 0.685199 0.876961 0.133 Uiso 1 1 calc R . . . .
C6 C 0.298(3) 0.7100(9) 0.7758(7) 0.087(4) Uani 1 1 d . . . . .
H6 H 0.415969 0.670450 0.779752 0.105 Uiso 1 1 calc R . . . .
C7 C 0.4550(15) 0.6279(5) 0.6292(5) 0.0478(19) Uani 1 1 d . . . . .
C8 C 0.674(2) 0.5986(7) 0.6701(8) 0.092(4) Uani 1 1 d . . . . .
H8 H 0.796561 0.634094 0.695273 0.110 Uiso 1 1 calc R . . . .
C9 C 0.709(2) 0.5158(8) 0.6731(10) 0.108(5) Uani 1 1 d . . . . .
H9 H 0.857700 0.494330 0.699544 0.130 Uiso 1 1 calc R . . . .
C10 C 0.528(3) 0.4653(7) 0.6377(9) 0.095(4) Uani 1 1 d . . . . .
H10 H 0.552054 0.409026 0.641416 0.114 Uiso 1 1 calc R . . . .
C11 C 0.318(3) 0.4944(7) 0.5979(9) 0.095(4) Uani 1 1 d . . . . .
H11 H 0.196423 0.458551 0.573471 0.114 Uiso 1 1 calc R . . . .
C12 C 0.278(2) 0.5782(6) 0.5923(7) 0.071(3) Uani 1 1 d . . . . .
H12 H 0.131097 0.599127 0.563488 0.085 Uiso 1 1 calc R . . . .
C13 C 0.584(2) 0.9858(6) 0.6027(7) 0.072(3) Uani 1 1 d . . . . .
C14 C 0.8084(17) 0.8050(5) 0.4893(6) 0.054(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
I1 C1 2.137(9) . ?
I1 C7 2.111(8) . ?
Cd1 S1 2.909(5) 3_676 ?
Cd1 S1 2.909(5) 1_655 ?
Cd1 N1 2.166(16) 3_776 ?
Cd1 N1 2.166(16) . ?
Cd1 N1A 2.17(3) 3_676 ?
Cd1 N1A 2.17(3) 1_655 ?
Cd1 N2 2.259(9) . ?
Cd1 N2 2.259(9) 3_776 ?
S1 C13 1.490(13) . ?
S1A C13 1.344(14) . ?
S2 C14 1.635(9) . ?
N1 C13 1.311(18) . ?
N1A C13 1.47(3) . ?
N2 C14 1.128(11) . ?
C1 C2 1.376(16) . ?
C1 C6 1.388(17) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.32(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.38(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(18) . ?
C6 H6 0.9300 . ?
C7 C8 1.368(14) . ?
C7 C12 1.333(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.367(17) . ?
C9 H9 0.9300 . ?
C9 C10 1.348(19) . ?
C10 H10 0.9300 . ?
C10 C11 1.319(19) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(15) . ?
C12 H12 0.9300 . ?

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
C7 I1 C1 94.6(4) . . ?
S1 Cd1 S1 180.0 3_676 1_655 ?
N1 Cd1 S1 87.2(5) . 1_655 ?
N1 Cd1 S1 87.2(5) 3_776 3_676 ?
N1 Cd1 S1 92.8(5) 3_776 1_655 ?
N1 Cd1 S1 92.8(5) . 3_676 ?
N1 Cd1 N1 180.0 3_776 . ?
N1 Cd1 N1A 75.4(9) . 3_676 ?
N1 Cd1 N1A 75.4(9) 3_776 1_655 ?
N1 Cd1 N1A 104.6(9) . 1_655 ?
N1 Cd1 N1A 104.6(9) 3_776 3_676 ?
N1 Cd1 N2 95.3(5) . 3_776 ?
N1 Cd1 N2 84.7(5) 3_776 3_776 ?
N1 Cd1 N2 95.3(5) 3_776 . ?
N1 Cd1 N2 84.7(5) . . ?
N1A Cd1 N2 86.2(7) 1_655 . ?
N1A Cd1 N2 93.8(7) 3_676 . ?
N1A Cd1 N2 93.8(7) 1_655 3_776 ?
N1A Cd1 N2 86.2(7) 3_676 3_776 ?
N2 Cd1 S1 87.5(3) . 3_676 ?
N2 Cd1 S1 87.5(3) 3_776 1_655 ?
N2 Cd1 S1 92.5(3) 3_776 3_676 ?
N2 Cd1 S1 92.5(3) . 1_655 ?
N2 Cd1 N2 180.0(5) . 3_776 ?
C13 S1 Cd1 95.3(5) . 1_455 ?
C13 N1 Cd1 154.8(13) . . ?
C13 N1A Cd1 135.9(16) . 1_455 ?
C14 N2 Cd1 165.7(11) . . ?
C2 C1 I1 116.6(8) . . ?
C2 C1 C6 124.1(11) . . ?
C6 C1 I1 119.3(9) . . ?
C1 C2 H2 121.3 . . ?
C1 C2 C3 117.4(13) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(15) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(14) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(16) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 115.2(15) . . ?
C1 C6 H6 122.4 . . ?
C5 C6 H6 122.4 . . ?
C8 C7 I1 118.5(7) . . ?
C12 C7 I1 119.5(7) . . ?
C12 C7 C8 121.9(9) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 C7 118.3(11) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(12) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.1(12) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.5(12) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 118.2(11) . . ?
C7 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
S1A C13 N1A 165.2(16) . . ?
N1 C13 S1 174.0(14) . . ?
N2 C14 S2 177.9(10) . . ?

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
I1 C1 C2 C3 -179.0(8) . . . . ?
I1 C1 C6 C5 179.3(9) . . . . ?
I1 C7 C8 C9 -177.1(12) . . . . ?
I1 C7 C12 C11 178.3(10) . . . . ?
Cd1 N1A C13 S1A 96(6) 1_455 . . . ?
C1 C2 C3 C4 1.7(17) . . . . ?
C2 C1 C6 C5 0.3(17) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C3 C4 C5 C6 4(2) . . . . ?
C4 C5 C6 C1 -2(2) . . . . ?
C6 C1 C2 C3 0.0(15) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C8 C7 C12 C11 1.8(19) . . . . ?
C8 C9 C10 C11 2(3) . . . . ?
C9 C10 C11 C12 -1(3) . . . . ?
C10 C11 C12 C7 -1(2) . . . . ?
C12 C7 C8 C9 -1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT431_I                   
;
PROBLEM: Short Inter HL..A Contact  I1..S2.       3.19 Ang.  
RESPONSE: The short I..S contacts are led by the secondary hypervalent 
I(III)..S halogen bonds, which have been discussed in detail 
in the manuscript(summarized in Table S6).

;
# end Validation Reply Form 
####################################################################### 
# 
# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 2052700'
loop_
_audit_author_name
_audit_author_address
'H. H. Li'
;Fuzhou University
China
;
_audit_update_record             
;
2021-10-02 deposited with the CCDC.	2022-01-03 downloaded from the CCDC.
;
_audit_creation_date             2020-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '3(C12 H10 I), C5 H2 Mn N5 O S5, H O0.25'
_chemical_formula_sum            'C41 H33 I3 Mn N5 O1.25 S5'
_chemical_formula_weight         1211.66
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.770(2)
_cell_length_b                   13.508(3)
_cell_length_c                   16.840(3)
_cell_angle_alpha                83.23(3)
_cell_angle_beta                 74.00(3)
_cell_angle_gamma                64.45(3)
_cell_volume                     2322.1(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5146
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    2.541
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17696
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.516
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6854
_reflns_number_total             7683
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.369
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7683
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.046
_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)+(0.0330P)²+3.2997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H1A-O1
 0.9 with sigma of 0.02
 H1B-O1
 0.9 with sigma of 0.02
 H2A-H21_$2
 2 with sigma of 0.02
 H1B-O2 \\sim H1B-O2_$1
 with sigma of 0.02
 H1A-O2 \\sim H1A-O2_$1
 with sigma of 0.02
3. Others
 Fixed Sof: O1(0.25) H1A(0.5) H1B(0.5)
4.a Free rotating group:
 O1(H1A,H1B)
4.b Rotating group:
 O2(H2A,H2B)
4.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C14(H14), C18(H18), C9(H9), C15(H15), C16(H16), C17(H17), C10(H10),
 C22(H22), C32(H32), C12(H12), C20(H20), C2(H2), C21(H21), C26(H26), C23(H23),
 C24(H24), C11(H11), C4(H4), C6(H6), C3(H3), C36(H36), C35(H35), C30(H30),
 C34(H34), C27(H27), C5(H5), C28(H28), C33(H33), C29(H29)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.20571(2) 0.71997(2) 0.31362(2) 0.02575(7) Uani 1 1 d . . . . .
I1 I 0.08812(2) 0.50106(2) 0.59543(2) 0.03226(7) Uani 1 1 d . . . . .
I3 I 0.39652(2) 0.22015(2) 0.03197(2) 0.03264(7) Uani 1 1 d . . . . .
Mn1 Mn 0.44336(6) 0.24377(5) 0.30751(4) 0.03549(14) Uani 1 1 d . . . . .
S1 S 0.06076(9) 0.29962(7) 0.52664(6) 0.0311(2) Uani 1 1 d . . . . .
S5 S 0.38734(10) 0.57372(7) 0.43003(6) 0.0354(2) Uani 1 1 d . . . . .
S2 S 0.39123(12) 0.00218(8) 0.14108(6) 0.0433(3) Uani 1 1 d . . . . .
S3 S 0.68615(10) 0.18386(10) 0.03183(6) 0.0493(3) Uani 1 1 d . . . . .
S4 S 0.17617(11) 0.57727(9) 0.18302(7) 0.0469(3) Uani 1 1 d . . . . .
N3 N 0.6031(3) 0.2241(3) 0.2011(2) 0.0388(8) Uani 1 1 d . . . . .
N5 N 0.4685(3) 0.3659(3) 0.3678(2) 0.0424(8) Uani 1 1 d . . . . .
C7 C 0.0889(3) 0.6251(3) 0.6606(2) 0.0272(7) Uani 1 1 d . . . . .
C8 C 0.2057(4) 0.6269(3) 0.6595(2) 0.0327(8) Uani 1 1 d . . . . .
H8 H 0.284280 0.575624 0.629324 0.039 Uiso 1 1 calc R . . . .
C13 C 0.1936(3) 0.8398(3) 0.3910(2) 0.0244(7) Uani 1 1 d . . . . .
N2 N 0.4257(4) 0.1102(3) 0.2579(2) 0.0505(10) Uani 1 1 d . . . . .
C14 C 0.2218(3) 0.9254(3) 0.3546(2) 0.0306(8) Uani 1 1 d . . . . .
H14 H 0.245994 0.931261 0.297458 0.037 Uiso 1 1 calc R . . . .
C18 C 0.1582(3) 0.8286(3) 0.4755(2) 0.0267(7) Uani 1 1 d . . . . .
H18 H 0.139437 0.769777 0.498926 0.032 Uiso 1 1 calc R . . . .
C19 C 0.0807(3) 0.8399(3) 0.2456(2) 0.0287(8) Uani 1 1 d . . . . .
C1 C 0.2260(3) 0.3673(3) 0.6451(2) 0.0279(8) Uani 1 1 d . . . . .
C9 C 0.2015(4) 0.7079(3) 0.7048(2) 0.0381(9) Uani 1 1 d . . . . .
H9 H 0.278396 0.710916 0.706250 0.046 Uiso 1 1 calc R . . . .
C15 C 0.2131(4) 1.0029(3) 0.4055(2) 0.0374(9) Uani 1 1 d . . . . .
H15 H 0.230668 1.062372 0.382225 0.045 Uiso 1 1 calc R . . . .
N1 N 0.3070(4) 0.2326(3) 0.4201(2) 0.0564(11) Uani 1 1 d . . . . .
N4 N 0.2999(4) 0.3740(3) 0.2531(3) 0.0499(9) Uani 1 1 d . . . . .
O2 O 0.5986(4) 0.1160(3) 0.3771(2) 0.0804(11) Uani 1 1 d D . . . .
H2A H 0.688294 0.072537 0.341333 0.121 Uiso 1 1 d DGR . . . .
H2B H 0.580145 0.051962 0.403800 0.121 Uiso 1 1 d GR . . . .
C39 C 0.4342(3) 0.4529(3) 0.3928(2) 0.0281(8) Uani 1 1 d . . . . .
C16 C 0.1792(4) 0.9934(3) 0.4896(2) 0.0357(9) Uani 1 1 d . . . . .
H16 H 0.175024 1.045553 0.523064 0.043 Uiso 1 1 calc R . . . .
C17 C 0.1513(4) 0.9072(3) 0.5247(2) 0.0328(8) Uani 1 1 d . . . . .
H17 H 0.127576 0.901422 0.581860 0.039 Uiso 1 1 calc R . . . .
C38 C 0.6370(3) 0.2069(3) 0.1313(2) 0.0332(8) Uani 1 1 d . . . . .
C31 C 0.4083(3) 0.3433(3) -0.0542(2) 0.0275(8) Uani 1 1 d . . . . .
C40 C 0.2046(4) 0.2607(3) 0.4639(2) 0.0329(8) Uani 1 1 d . . . . .
C10 C 0.0842(4) 0.7839(3) 0.7477(2) 0.0427(10) Uani 1 1 d . . . . .
H10 H 0.082291 0.837993 0.778159 0.051 Uiso 1 1 calc R . . . .
C22 C -0.0750(5) 0.9902(3) 0.1548(3) 0.0478(11) Uani 1 1 d . . . . .
H22 H -0.127699 1.041562 0.123528 0.057 Uiso 1 1 calc R . . . .
C32 C 0.4311(4) 0.3209(3) -0.1360(2) 0.0361(9) Uani 1 1 d . . . . .
H32 H 0.441391 0.253478 -0.152296 0.043 Uiso 1 1 calc R . . . .
C25 C 0.2030(4) 0.2578(3) 0.0297(2) 0.0351(9) Uani 1 1 d . . . . .
C37 C 0.4115(4) 0.0656(3) 0.2099(2) 0.0357(9) Uani 1 1 d . . . . .
C12 C -0.0299(4) 0.7000(3) 0.7029(2) 0.0350(9) Uani 1 1 d . . . . .
H12 H -0.106774 0.696282 0.702370 0.042 Uiso 1 1 calc R . . . .
C20 C -0.0514(4) 0.8756(3) 0.2739(3) 0.0383(9) Uani 1 1 d . . . . .
H20 H -0.087729 0.849267 0.323206 0.046 Uiso 1 1 calc R . . . .
C2 C 0.3517(4) 0.3250(3) 0.5960(3) 0.0410(9) Uani 1 1 d . . . . .
H2 H 0.373026 0.356747 0.545266 0.049 Uiso 1 1 calc R . . . .
C21 C -0.1295(4) 0.9521(3) 0.2272(3) 0.0482(11) Uani 1 1 d . . . . .
H21 H -0.219461 0.977584 0.245171 0.058 Uiso 1 1 calc DR . . . .
C26 C 0.1051(4) 0.3553(4) 0.0633(3) 0.0485(11) Uani 1 1 d . . . . .
H26 H 0.122960 0.403750 0.087314 0.058 Uiso 1 1 calc R . . . .
C23 C 0.0570(5) 0.9526(3) 0.1285(3) 0.0487(11) Uani 1 1 d . . . . .
H23 H 0.093425 0.979054 0.079331 0.058 Uiso 1 1 calc R . . . .
C24 C 0.1379(4) 0.8761(3) 0.1733(2) 0.0405(9) Uani 1 1 d . . . . .
H24 H 0.227842 0.850284 0.154982 0.049 Uiso 1 1 calc R . . . .
C11 C -0.0307(4) 0.7811(3) 0.7463(3) 0.0423(10) Uani 1 1 d . . . . .
H11 H -0.109412 0.834122 0.774691 0.051 Uiso 1 1 calc R . . . .
C4 C 0.4104(5) 0.1893(4) 0.6972(3) 0.0597(13) Uani 1 1 d . . . . .
H4 H 0.473350 0.127818 0.715222 0.072 Uiso 1 1 calc R . . . .
C6 C 0.1880(5) 0.3251(4) 0.7194(3) 0.0468(10) Uani 1 1 d . . . . .
H6 H 0.102871 0.355719 0.751572 0.056 Uiso 1 1 calc R . . . .
C3 C 0.4449(5) 0.2349(4) 0.6237(3) 0.0561(12) Uani 1 1 d . . . . .
H3 H 0.530569 0.205642 0.592256 0.067 Uiso 1 1 calc R . . . .
C36 C 0.3947(4) 0.4402(3) -0.0266(3) 0.0415(9) Uani 1 1 d . . . . .
H36 H 0.379889 0.452637 0.029250 0.050 Uiso 1 1 calc R . . . .
C35 C 0.4038(5) 0.5182(4) -0.0852(3) 0.0520(12) Uani 1 1 d . . . . .
H35 H 0.395406 0.584973 -0.068968 0.062 Uiso 1 1 calc R . . . .
C41 C 0.2490(4) 0.4584(4) 0.2241(2) 0.0377(9) Uani 1 1 d . . . . .
C30 C 0.1801(5) 0.1832(4) -0.0046(3) 0.0520(11) Uani 1 1 d . . . . .
H30 H 0.247556 0.117254 -0.026326 0.062 Uiso 1 1 calc R . . . .
C34 C 0.4252(4) 0.4988(4) -0.1674(3) 0.0473(11) Uani 1 1 d . . . . .
H34 H 0.431041 0.552632 -0.206181 0.057 Uiso 1 1 calc R . . . .
C27 C -0.0218(5) 0.3801(4) 0.0605(3) 0.0615(13) Uani 1 1 d . . . . .
H27 H -0.089295 0.446059 0.082103 0.074 Uiso 1 1 calc R . . . .
C5 C 0.2865(6) 0.2308(4) 0.7453(3) 0.0619(14) Uani 1 1 d . . . . .
H5 H 0.265886 0.197379 0.795323 0.074 Uiso 1 1 calc R . . . .
C28 C -0.0468(5) 0.3079(5) 0.0262(4) 0.0668(15) Uani 1 1 d . . . . .
H28 H -0.131546 0.325064 0.024346 0.080 Uiso 1 1 calc R . . . .
C33 C 0.4381(4) 0.4009(4) -0.1930(2) 0.0439(10) Uani 1 1 d . . . . .
H33 H 0.451604 0.388798 -0.248777 0.053 Uiso 1 1 calc R . . . .
C29 C 0.0516(6) 0.2097(5) -0.0059(3) 0.0672(15) Uani 1 1 d . . . . .
H29 H 0.032796 0.160701 -0.028472 0.081 Uiso 1 1 calc R . . . .
O1 O 0.500000 0.000000 0.500000 0.142(7) Uani 0.5 2 d DS T P . .
H1A H 0.555183 -0.059550 0.475191 0.213 Uiso 0.5 1 d DG . . . .
H1B H 0.540406 0.008921 0.531352 0.213 Uiso 0.5 1 d DG . . . .


_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
I2 C13 2.129(3) . ?
I2 C19 2.129(4) . ?
I1 C7 2.113(3) . ?
I1 C1 2.112(4) . ?
I3 C31 2.100(3) . ?
I3 C25 2.120(4) . ?
Mn1 N3 2.155(3) . ?
Mn1 N5 2.196(3) . ?
Mn1 N2 2.184(4) . ?
Mn1 N1 2.158(4) . ?
Mn1 N4 2.167(4) . ?
Mn1 O2 2.382(4) . ?
S1 C40 1.624(4) . ?
S5 C39 1.623(4) . ?
S2 C37 1.641(4) . ?
S3 C38 1.634(4) . ?
S4 C41 1.633(5) . ?
N3 C38 1.149(5) . ?
N5 C39 1.156(5) . ?
C7 C8 1.380(5) . ?
C7 C12 1.374(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(5) . ?
C13 C14 1.369(5) . ?
C13 C18 1.379(5) . ?
N2 C37 1.150(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.383(5) . ?
C19 C20 1.370(5) . ?
C19 C24 1.367(5) . ?
C1 C2 1.381(6) . ?
C1 C6 1.354(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.369(6) . ?
N1 C40 1.150(5) . ?
N4 C41 1.158(5) . ?
O2 H2A 1.0095 . ?
O2 H2B 1.0068 . ?
C16 H16 0.9300 . ?
C16 C17 1.368(5) . ?
C17 H17 0.9300 . ?
C31 C32 1.373(5) . ?
C31 C36 1.369(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.367(7) . ?
C22 C23 1.365(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.374(5) . ?
C25 C26 1.375(6) . ?
C25 C30 1.370(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.382(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(6) . ?
C21 H21 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.396(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(6) . ?
C24 H24 0.9300 . ?
C11 H11 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.354(7) . ?
C4 C5 1.360(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.425(7) . ?
C3 H3 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.375(6) . ?
C35 H35 0.9300 . ?
C35 C34 1.373(7) . ?
C30 H30 0.9300 . ?
C30 C29 1.402(7) . ?
C34 H34 0.9300 . ?
C34 C33 1.372(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.358(7) . ?
C5 H5 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.375(8) . ?
C33 H33 0.9300 . ?
C29 H29 0.9300 . ?
O1 H1A 0.8500 2_656 ?
O1 H1A 0.8500 . ?
O1 H1B 0.8499 2_656 ?
O1 H1B 0.8499 . ?

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
C19 I2 C13 93.02(13) . . ?
C1 I1 C7 96.45(13) . . ?
C31 I3 C25 92.61(14) . . ?
N3 Mn1 N5 94.83(13) . . ?
N3 Mn1 N2 87.26(14) . . ?
N3 Mn1 N1 169.13(16) . . ?
N3 Mn1 N4 94.48(14) . . ?
N3 Mn1 O2 87.56(14) . . ?
N5 Mn1 O2 83.52(14) . . ?
N2 Mn1 N5 173.89(14) . . ?
N2 Mn1 O2 90.84(15) . . ?
N1 Mn1 N5 88.85(13) . . ?
N1 Mn1 N2 88.09(14) . . ?
N1 Mn1 N4 95.73(16) . . ?
N1 Mn1 O2 82.68(16) . . ?
N4 Mn1 N5 90.24(14) . . ?
N4 Mn1 N2 95.33(15) . . ?
N4 Mn1 O2 173.58(14) . . ?
C38 N3 Mn1 142.5(3) . . ?
C39 N5 Mn1 152.6(3) . . ?
C8 C7 I1 119.7(3) . . ?
C12 C7 I1 116.8(3) . . ?
C12 C7 C8 123.6(3) . . ?
C7 C8 H8 121.2 . . ?
C7 C8 C9 117.6(3) . . ?
C9 C8 H8 121.2 . . ?
C14 C13 I2 118.5(3) . . ?
C14 C13 C18 122.3(3) . . ?
C18 C13 I2 119.1(2) . . ?
C37 N2 Mn1 156.2(3) . . ?
C13 C14 H14 121.0 . . ?
C13 C14 C15 118.0(3) . . ?
C15 C14 H14 121.0 . . ?
C13 C18 H18 120.9 . . ?
C13 C18 C17 118.2(3) . . ?
C17 C18 H18 120.9 . . ?
C20 C19 I2 119.9(3) . . ?
C24 C19 I2 117.4(3) . . ?
C24 C19 C20 122.6(4) . . ?
C2 C1 I1 116.0(3) . . ?
C6 C1 I1 120.1(3) . . ?
C6 C1 C2 123.8(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.6 . . ?
C40 N1 Mn1 152.8(4) . . ?
C41 N4 Mn1 158.6(3) . . ?
Mn1 O2 H2A 116.3 . . ?
Mn1 O2 H2B 115.9 . . ?
H2A O2 H2B 97.6 . . ?
N5 C39 S5 178.5(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
N3 C38 S3 179.2(4) . . ?
C32 C31 I3 117.4(3) . . ?
C36 C31 I3 119.0(3) . . ?
C36 C31 C32 123.6(3) . . ?
N1 C40 S1 179.4(5) . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C23 C22 C21 119.7(4) . . ?
C31 C32 H32 120.9 . . ?
C31 C32 C33 118.1(4) . . ?
C33 C32 H32 120.9 . . ?
C26 C25 I3 119.0(3) . . ?
C30 C25 I3 118.6(3) . . ?
C30 C25 C26 122.5(4) . . ?
N2 C37 S2 179.8(4) . . ?
C7 C12 H12 121.3 . . ?
C7 C12 C11 117.4(3) . . ?
C11 C12 H12 121.3 . . ?
C19 C20 H20 120.8 . . ?
C19 C20 C21 118.3(4) . . ?
C21 C20 H20 120.8 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2 120.7 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.6(4) . . ?
C27 C26 H26 120.7 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(4) . . ?
C24 C23 H23 119.2 . . ?
C19 C24 C23 117.5(4) . . ?
C19 C24 H24 121.3 . . ?
C23 C24 H24 121.3 . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 121.9(5) . . ?
C5 C4 H4 119.0 . . ?
C1 C6 H6 122.0 . . ?
C1 C6 C5 115.9(4) . . ?
C5 C6 H6 122.0 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(5) . . ?
C4 C3 H3 120.3 . . ?
C31 C36 H36 121.5 . . ?
C31 C36 C35 117.0(4) . . ?
C35 C36 H36 121.5 . . ?
C36 C35 H35 119.5 . . ?
C34 C35 C36 120.9(4) . . ?
C34 C35 H35 119.5 . . ?
N4 C41 S4 179.5(4) . . ?
C25 C30 H30 121.1 . . ?
C25 C30 C29 117.8(5) . . ?
C29 C30 H30 121.1 . . ?
C35 C34 H34 119.7 . . ?
C33 C34 C35 120.7(4) . . ?
C33 C34 H34 119.7 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(5) . . ?
C28 C27 H27 120.0 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(5) . . ?
C29 C28 H28 119.6 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33 120.1 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.3(5) . . ?
C28 C29 H29 119.8 . . ?
H1A O1 H1A 180.0 . 2_656 ?
H1A O1 H1B 77.5 . 2_656 ?
H1A O1 H1B 102.5 . . ?
H1A O1 H1B 102.5 2_656 2_656 ?
H1B O1 H1A 77.5 . 2_656 ?
H1B O1 H1B 180.0 . 2_656 ?

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
I2 C13 C14 C15 179.8(3) . . . . ?
I2 C13 C18 C17 179.8(3) . . . . ?
I2 C19 C20 C21 -178.7(3) . . . . ?
I2 C19 C24 C23 179.0(3) . . . . ?
I1 C7 C8 C9 -178.3(3) . . . . ?
I1 C7 C12 C11 179.6(3) . . . . ?
I1 C1 C2 C3 -177.4(3) . . . . ?
I1 C1 C6 C5 176.2(3) . . . . ?
I3 C31 C32 C33 179.5(3) . . . . ?
I3 C31 C36 C35 179.7(3) . . . . ?
I3 C25 C26 C27 179.2(3) . . . . ?
I3 C25 C30 C29 -179.8(3) . . . . ?
C7 C8 C9 C10 -1.1(6) . . . . ?
C7 C12 C11 C10 -1.3(6) . . . . ?
C8 C7 C12 C11 0.0(6) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C13 C14 C15 C16 0.9(6) . . . . ?
C13 C18 C17 C16 0.0(5) . . . . ?
C14 C13 C18 C17 0.0(5) . . . . ?
C14 C15 C16 C17 -1.0(6) . . . . ?
C18 C13 C14 C15 -0.4(5) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C1 C2 C3 C4 1.2(7) . . . . ?
C1 C6 C5 C4 1.0(6) . . . . ?
C9 C10 C11 C12 1.4(6) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C31 C32 C33 C34 1.3(6) . . . . ?
C31 C36 C35 C34 0.2(6) . . . . ?
C22 C23 C24 C19 -0.5(6) . . . . ?
C32 C31 C36 C35 0.4(6) . . . . ?
C25 C26 C27 C28 0.9(7) . . . . ?
C25 C30 C29 C28 0.3(7) . . . . ?
C12 C7 C8 C9 1.2(6) . . . . ?
C20 C19 C24 C23 0.6(6) . . . . ?
C2 C1 C6 C5 -0.8(6) . . . . ?
C21 C22 C23 C24 0.2(7) . . . . ?
C26 C25 C30 C29 0.9(6) . . . . ?
C26 C27 C28 C29 0.2(8) . . . . ?
C23 C22 C21 C20 0.0(6) . . . . ?
C24 C19 C20 C21 -0.4(6) . . . . ?
C6 C1 C2 C3 -0.3(6) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C36 C31 C32 C33 -1.2(6) . . . . ?
C36 C35 C34 C33 -0.1(7) . . . . ?
C35 C34 C33 C32 -0.7(6) . . . . ?
C30 C25 C26 C27 -1.5(6) . . . . ?
C27 C28 C29 C30 -0.9(8) . . . . ?
C5 C4 C3 C2 -0.9(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT431_I                   
;
PROBLEM:
Short Inter HL..A Contact  I1..S1.  3.25 Ang
Short Inter HL..A Contact  I2..S5.  3.17 Ang. 
Short Inter HL..A Contact  I2..S4.  3.27 Ang.  
Short Inter HL..A Contact  I3..S3.  3.23 Ang.
RESPONSE: The short I..S contacts are led by the secondary hypervalent 
I(III)..S halogen bonds, which have been discussed in detail 
in the manuscript(summarized in Table S6).

;
# end Validation Reply Form 

####################################################################### 
# 
# 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_p21n
_database_code_depnum_ccdc_archive 'CCDC 2052703'
loop_
_audit_author_name
_audit_author_address
'H. H. Li'
;Fuzhou University
China
;
_audit_update_record             
;
2021-10-02 deposited with the CCDC.	2022-01-03 downloaded from the CCDC.
;
_audit_creation_date             2020-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C12 H10 I), C4 N4 Ni S4'
_chemical_formula_sum            'C28 H20 I2 N4 Ni S4'
_chemical_formula_weight         853.23
_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'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   5.6555(2)
_cell_length_b                   15.8031(7)
_cell_length_c                   17.0795(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.773(4)
_cell_angle_gamma                90
_cell_volume                     1524.68(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2203
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    2.961
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12318
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.723
_diffrn_reflns_theta_min         2.578
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3441
_reflns_number_total             3605
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.922
_refine_diff_density_min         -1.630
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.299
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+15.0820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0944
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12)
;
_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 0.22678(6) 0.25908(2) 0.61526(2) 0.01338(9) Uani 1 1 d . . . . .
Ni1 Ni 0.000000 1.000000 1.000000 0.01289(19) Uani 1 2 d S T P . .
S1 S 0.2294(2) 0.97251(8) 0.87511(8) 0.0168(3) Uani 1 1 d . . . . .
S2 S 0.3021(2) 1.28295(8) 0.99459(8) 0.0187(3) Uani 1 1 d . . . . .
N1 N 0.6955(8) 1.0095(3) 0.9296(3) 0.0170(9) Uani 1 1 d . . . . .
N2 N 0.0824(8) 1.1240(3) 0.9895(3) 0.0167(9) Uani 1 1 d . . . . .
C1 C 0.4923(9) 0.2654(3) 0.7081(3) 0.0161(10) Uani 1 1 d . . . . .
C2 C 0.6706(9) 0.3248(3) 0.7015(3) 0.0154(10) Uani 1 1 d . . . . .
H2 H 0.674263 0.360360 0.658111 0.018 Uiso 1 1 calc R . . . .
C3 C 0.8446(10) 0.3294(4) 0.7622(3) 0.0212(11) Uani 1 1 d . . . . .
H3 H 0.965908 0.368919 0.759580 0.025 Uiso 1 1 calc R . . . .
C4 C 0.8388(11) 0.2762(4) 0.8261(3) 0.0263(13) Uani 1 1 d . . . . .
H4 H 0.955527 0.280091 0.866170 0.032 Uiso 1 1 calc R . . . .
C5 C 0.6590(12) 0.2167(4) 0.8306(3) 0.0269(13) Uani 1 1 d . . . . .
H5 H 0.658468 0.180157 0.873233 0.032 Uiso 1 1 calc R . . . .
C6 C 0.4793(11) 0.2112(4) 0.7719(3) 0.0224(12) Uani 1 1 d . . . . .
H6 H 0.355709 0.172741 0.775305 0.027 Uiso 1 1 calc R . . . .
C7 C 0.1770(9) 0.1272(3) 0.6272(3) 0.0159(10) Uani 1 1 d . . . . .
C8 C 0.3351(11) 0.0737(4) 0.5936(3) 0.0227(12) Uani 1 1 d . . . . .
H8 H 0.461005 0.094693 0.566453 0.027 Uiso 1 1 calc R . . . .
C9 C 0.3002(13) -0.0134(4) 0.6017(4) 0.0314(15) Uani 1 1 d . . . . .
H9 H 0.406095 -0.051512 0.581185 0.038 Uiso 1 1 calc R . . . .
C10 C 0.1055(12) -0.0427(4) 0.6407(4) 0.0282(13) Uani 1 1 d . . . . .
H10 H 0.078434 -0.100565 0.644514 0.034 Uiso 1 1 calc R . . . .
C11 C -0.0481(12) 0.0137(4) 0.6740(4) 0.0288(13) Uani 1 1 d . . . . .
H11 H -0.175731 -0.006534 0.700761 0.035 Uiso 1 1 calc R . . . .
C12 C -0.0125(11) 0.0999(4) 0.6675(4) 0.0232(12) Uani 1 1 d . . . . .
H12 H -0.114179 0.138328 0.689753 0.028 Uiso 1 1 calc R . . . .
C13 C 0.5055(9) 0.9940(3) 0.9074(3) 0.0143(10) Uani 1 1 d . . . . .
C14 C 0.1746(9) 1.1891(3) 0.9909(3) 0.0121(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
I1 C1 2.133(5) . ?
I1 C7 2.114(5) . ?
Ni1 S1 2.5864(14) 3_577 ?
Ni1 S1 2.5864(14) . ?
Ni1 N1 2.057(5) 3_677 ?
Ni1 N1 2.057(5) 1_455 ?
Ni1 N2 2.024(5) . ?
Ni1 N2 2.024(5) 3_577 ?
S1 C13 1.665(5) . ?
S2 C14 1.649(5) . ?
N1 C13 1.149(7) . ?
N2 C14 1.153(7) . ?
C1 C2 1.387(7) . ?
C1 C6 1.391(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.395(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.376(8) . ?
C7 C12 1.371(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.398(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.394(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(8) . ?
C12 H12 0.9300 . ?

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
C7 I1 C1 93.8(2) . . ?
S1 Ni1 S1 180.0 . 3_577 ?
N1 Ni1 S1 88.26(13) 3_677 3_577 ?
N1 Ni1 S1 91.74(13) 3_677 . ?
N1 Ni1 S1 88.26(13) 1_455 . ?
N1 Ni1 S1 91.74(13) 1_455 3_577 ?
N1 Ni1 N1 180.0 3_677 1_455 ?
N2 Ni1 S1 92.12(13) 3_577 . ?
N2 Ni1 S1 87.88(13) 3_577 3_577 ?
N2 Ni1 S1 87.88(13) . . ?
N2 Ni1 S1 92.12(13) . 3_577 ?
N2 Ni1 N1 86.11(18) 3_577 1_455 ?
N2 Ni1 N1 93.89(18) . 1_455 ?
N2 Ni1 N1 86.11(18) . 3_677 ?
N2 Ni1 N1 93.89(18) 3_577 3_677 ?
N2 Ni1 N2 180.0 . 3_577 ?
C13 S1 Ni1 101.11(19) . . ?
C13 N1 Ni1 157.1(4) . 1_655 ?
C14 N2 Ni1 165.4(4) . . ?
C2 C1 I1 117.4(4) . . ?
C2 C1 C6 123.2(5) . . ?
C6 C1 I1 119.4(4) . . ?
C1 C2 H2 121.2 . . ?
C1 C2 C3 117.6(5) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(6) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(5) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(5) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 117.4(6) . . ?
C1 C6 H6 121.3 . . ?
C5 C6 H6 121.3 . . ?
C8 C7 I1 118.3(4) . . ?
C12 C7 I1 118.0(4) . . ?
C12 C7 C8 123.7(5) . . ?
C7 C8 H8 121.1 . . ?
C7 C8 C9 117.8(5) . . ?
C9 C8 H8 121.1 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.5(6) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(6) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 118.1(6) . . ?
C7 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
N1 C13 S1 179.4(5) . . ?
N2 C14 S2 178.5(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT431_I                   
;
PROBLEM: Short Inter HL..A Contact  I1..S2.   3.16 Ang.
RESPONSE: The short I..S contacts are led by the secondary hypervalent 
I(III)..S halogen bonds, which have been discussed in detail 
in the manuscript(summarized in Table S6).

;
# end Validation Reply Form 
####################################################################### 
# 
# 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_p21n_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2052705'
loop_
_audit_author_name
_audit_author_address
'H. H. Li'
;Fuzhou University
China
;
_audit_update_record             
;
2021-10-02 deposited with the CCDC.	2022-01-03 downloaded from the CCDC.
;
_audit_creation_date             2020-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C12 H10 I), C4 N4 Ni S4'
_chemical_formula_sum            'C28 H20 I2 N4 Ni S4'
_chemical_formula_weight         853.23
_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'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   5.6656(3)
_cell_length_b                   15.8808(9)
_cell_length_c                   17.3294(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.444(5)
_cell_angle_gamma                90
_cell_volume                     1556.38(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2033
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    2.900
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11170
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.319
_diffrn_reflns_theta_min         1.741
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3226
_reflns_number_total             3635
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.578
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       0.0160(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3635
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.278
_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)+(0.0551P)²+5.5310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1354
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12)
;
_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 0.22519(6) 0.75981(2) 0.61615(2) 0.03177(17) Uani 1 1 d . . . . .
Ni1 Ni 0.500000 1.000000 0.500000 0.0285(3) Uani 1 2 d S T P . .
S1 S 0.2706(3) 0.97379(10) 0.62399(9) 0.0375(4) Uani 1 1 d . . . . .
S2 S 0.2013(3) 1.28083(10) 0.50549(11) 0.0429(4) Uani 1 1 d . . . . .
N1 N 0.4211(9) 1.1238(3) 0.5094(3) 0.0368(11) Uani 1 1 d . . . . .
N2 N 0.1943(9) 0.9907(3) 0.4302(3) 0.0371(11) Uani 1 1 d . . . . .
C1 C 0.4913(11) 0.7656(4) 0.7082(4) 0.0347(12) Uani 1 1 d . . . . .
C2 C 0.6675(11) 0.8246(4) 0.7023(4) 0.0363(13) Uani 1 1 d . . . . .
H2 H 0.669528 0.859920 0.659553 0.044 Uiso 1 1 calc R . . . .
C3 C 0.8424(12) 0.8301(5) 0.7621(4) 0.0475(16) Uani 1 1 d . . . . .
H3 H 0.962672 0.869656 0.759667 0.057 Uiso 1 1 calc R . . . .
C4 C 0.8377(15) 0.7776(5) 0.8238(5) 0.0563(19) Uani 1 1 d . . . . .
H4 H 0.955528 0.781559 0.863420 0.068 Uiso 1 1 calc R . . . .
C5 C 0.6608(17) 0.7187(6) 0.8287(5) 0.059(2) Uani 1 1 d . . . . .
H5 H 0.660818 0.683005 0.871214 0.071 Uiso 1 1 calc R . . . .
C6 C 0.4822(14) 0.7124(5) 0.7704(4) 0.0484(16) Uani 1 1 d . . . . .
H6 H 0.360567 0.673459 0.773458 0.058 Uiso 1 1 calc R . . . .
C7 C 0.1749(11) 0.6286(4) 0.6261(4) 0.0350(12) Uani 1 1 d . . . . .
C8 C -0.0059(14) 0.6003(4) 0.6676(5) 0.0517(18) Uani 1 1 d . . . . .
H8 H -0.101376 0.637849 0.692669 0.062 Uiso 1 1 calc R . . . .
C9 C -0.0438(16) 0.5151(5) 0.6717(6) 0.064(2) Uani 1 1 d . . . . .
H9 H -0.169482 0.494688 0.698318 0.077 Uiso 1 1 calc R . . . .
C10 C 0.1008(18) 0.4604(5) 0.6370(5) 0.066(2) Uani 1 1 d . . . . .
H10 H 0.072908 0.402774 0.639677 0.079 Uiso 1 1 calc R . . . .
C11 C 0.288(2) 0.4900(5) 0.5981(6) 0.079(3) Uani 1 1 d . . . . .
H11 H 0.390468 0.452243 0.576193 0.095 Uiso 1 1 calc R . . . .
C12 C 0.3251(15) 0.5755(5) 0.5913(5) 0.0556(19) Uani 1 1 d . . . . .
H12 H 0.448625 0.596270 0.563866 0.067 Uiso 1 1 calc R . . . .
C13 C -0.0038(10) 0.9948(3) 0.5923(3) 0.0297(11) Uani 1 1 d . . . . .
C14 C 0.3291(10) 1.1883(3) 0.5086(3) 0.0286(11) 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
I1 C1 2.130(6) . ?
I1 C7 2.112(6) . ?
Ni1 S1 2.6106(16) . ?
Ni1 S1 2.6106(16) 3_676 ?
Ni1 N1 2.025(5) . ?
Ni1 N1 2.025(5) 3_676 ?
Ni1 N2 2.058(5) . ?
Ni1 N2 2.058(5) 3_676 ?
S1 C13 1.651(6) . ?
S2 C14 1.638(6) . ?
N1 C14 1.149(7) . ?
N2 C13 1.148(8) 3_576 ?
C1 C2 1.378(9) . ?
C1 C6 1.373(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.392(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.357(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.363(10) . ?
C7 C12 1.364(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.359(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(14) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(11) . ?
C12 H12 0.9300 . ?

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
C7 I1 C1 94.3(2) . . ?
S1 Ni1 S1 180.0 3_676 . ?
N1 Ni1 S1 91.98(16) 3_676 . ?
N1 Ni1 S1 88.02(16) . . ?
N1 Ni1 S1 88.02(16) 3_676 3_676 ?
N1 Ni1 S1 91.98(16) . 3_676 ?
N1 Ni1 N1 180.00(6) . 3_676 ?
N1 Ni1 N2 93.7(2) 3_676 . ?
N1 Ni1 N2 93.7(2) . 3_676 ?
N1 Ni1 N2 86.3(2) . . ?
N1 Ni1 N2 86.3(2) 3_676 3_676 ?
N2 Ni1 S1 91.69(15) . . ?
N2 Ni1 S1 88.31(15) . 3_676 ?
N2 Ni1 S1 91.69(15) 3_676 3_676 ?
N2 Ni1 S1 88.31(15) 3_676 . ?
N2 Ni1 N2 180.0(3) . 3_676 ?
C13 S1 Ni1 101.5(2) . . ?
C14 N1 Ni1 165.2(5) . . ?
C13 N2 Ni1 157.8(5) 3_576 . ?
C2 C1 I1 117.2(4) . . ?
C6 C1 I1 120.2(5) . . ?
C6 C1 C2 122.6(6) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.3(6) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(7) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.9(7) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(7) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 117.8(7) . . ?
C1 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
C8 C7 I1 118.5(5) . . ?
C8 C7 C12 122.6(6) . . ?
C12 C7 I1 118.9(5) . . ?
C7 C8 H8 120.8 . . ?
C7 C8 C9 118.5(7) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(8) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(7) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(8) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 118.0(7) . . ?
C7 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
N2 C13 S1 179.6(6) 3_576 . ?
N1 C14 S2 178.6(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT431_I                   
;
PROBLEM: Short Inter HL..A Contact  I1..S2.   3.18 Ang.  
RESPONSE: The short I..S contacts are led by the secondary hypervalent 
I(III)..S halogen bonds, which have been discussed in detail 
in the manuscript(summarized in Table S6).

;
# end Validation Reply Form 
####################################################################### 
# 
# 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_p21c_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2052706'
loop_
_audit_author_name
_audit_author_address
'H. H. Li'
;Fuzhou University
China
;
_audit_update_record             
;
2021-10-02 deposited with the CCDC.	2022-01-03 downloaded from the CCDC.
;
_audit_creation_date             2020-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '6(C12 H10 I), C12 Cd3 N12 S12'
_chemical_formula_sum            'C84 H60 Cd3 I6 N12 S12'
_chemical_formula_weight         2720.76
_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'
Cd Cd -0.8075 1.2024 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   17.482(2)
_cell_length_b                   16.3660(18)
_cell_length_c                   17.533(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.865(3)
_cell_angle_gamma                90
_cell_volume                     4825.2(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2224
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.226
_cell_measurement_theta_min      2.717
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.871
_exptl_absorpt_coefficient_mu    2.882
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2604
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16155
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.031
_diffrn_reflns_theta_max         25.031
_diffrn_reflns_theta_min         1.734
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5035
_reflns_number_total             8399
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.256
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         8399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.029
_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)+(0.0752P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1612
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
;
_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 0.19741(4) 0.75390(3) 0.37445(4) 0.03925(19) Uani 1 1 d . . . . .
I2 I -0.13938(4) 0.75160(3) 0.37878(4) 0.04041(19) Uani 1 1 d . . . . .
I3 I -0.46214(4) 0.76209(3) 0.38832(4) 0.04020(19) Uani 1 1 d . . . . .
Cd1 Cd -0.33118(4) 0.99500(3) 0.52387(5) 0.0393(2) Uani 1 1 d . . . . .
Cd2 Cd 0.000000 1.000000 0.500000 0.0383(3) Uani 1 2 d S T P . .
S1 S -0.40339(17) 0.98056(16) 0.64539(17) 0.0539(7) Uani 1 1 d . . . . .
S2 S -0.23616(18) 0.71082(13) 0.50407(16) 0.0479(7) Uani 1 1 d . . . . .
S3 S -0.4346(2) 1.28423(15) 0.49480(19) 0.0599(9) Uani 1 1 d . . . . .
S4 S -0.20195(16) 1.03964(15) 0.65036(16) 0.0466(7) Uani 1 1 d . . . . .
S5 S -0.09570(18) 1.28652(14) 0.50370(17) 0.0514(7) Uani 1 1 d . . . . .
S6 S -0.12926(17) 0.96636(17) 0.37173(17) 0.0527(7) Uani 1 1 d . . . . .
N1 N -0.4474(6) 0.9542(5) 0.4232(7) 0.069(3) Uani 1 1 d . . . . .
N2 N -0.3725(6) 1.1276(5) 0.5038(6) 0.058(3) Uani 1 1 d . . . . .
N3 N -0.2894(6) 0.8632(4) 0.5377(6) 0.058(3) Uani 1 1 d . . . . .
N4 N -0.2540(5) 1.0062(5) 0.4366(5) 0.055(2) Uani 1 1 d . . . . .
N5 N -0.0736(5) 0.9963(5) 0.5911(5) 0.055(2) Uani 1 1 d . . . . .
N6 N -0.0306(6) 1.1352(4) 0.4877(6) 0.058(3) Uani 1 1 d . . . . .
C1 C 0.2528(6) 0.7572(5) 0.2781(6) 0.042(2) Uani 1 1 d . . . . .
C2 C 0.2301(7) 0.7051(6) 0.2191(6) 0.057(3) Uani 1 1 d . . . . .
H2 H 0.190978 0.666488 0.218975 0.068 Uiso 1 1 calc R . . . .
C3 C 0.2649(9) 0.7084(7) 0.1573(7) 0.080(4) Uani 1 1 d . . . . .
H3 H 0.247628 0.675145 0.112913 0.095 Uiso 1 1 calc R . . . .
C4 C 0.3289(9) 0.7653(7) 0.1648(8) 0.078(4) Uani 1 1 d . . . . .
H4 H 0.356012 0.766307 0.125928 0.093 Uiso 1 1 calc R . . . .
C5 C 0.3505(7) 0.8167(6) 0.2257(7) 0.059(3) Uani 1 1 d . . . . .
H5 H 0.390064 0.855108 0.227105 0.070 Uiso 1 1 calc R . . . .
C6 C 0.3151(7) 0.8135(5) 0.2866(6) 0.050(3) Uani 1 1 d . . . . .
H6 H 0.331515 0.846888 0.331001 0.060 Uiso 1 1 calc R . . . .
C7 C 0.1808(7) 0.6259(5) 0.3697(6) 0.040(2) Uani 1 1 d . . . . .
C8 C 0.2409(8) 0.5759(6) 0.4058(7) 0.068(4) Uani 1 1 d . . . . .
H8 H 0.290716 0.596437 0.432093 0.082 Uiso 1 1 calc R . . . .
C9 C 0.2261(9) 0.4936(7) 0.4023(9) 0.087(5) Uani 1 1 d . . . . .
H9 H 0.266934 0.458002 0.426784 0.104 Uiso 1 1 calc R . . . .
C10 C 0.1551(10) 0.4628(6) 0.3651(8) 0.078(4) Uani 1 1 d . . . . .
H10 H 0.146567 0.406722 0.365852 0.093 Uiso 1 1 calc R . . . .
C11 C 0.0942(8) 0.5136(6) 0.3254(9) 0.077(4) Uani 1 1 d . . . . .
H11 H 0.045266 0.491771 0.297938 0.092 Uiso 1 1 calc R . . . .
C12 C 0.1065(8) 0.5976(6) 0.3268(8) 0.070(4) Uani 1 1 d . . . . .
H12 H 0.066684 0.633261 0.300231 0.084 Uiso 1 1 calc R . . . .
C13 C -0.0827(6) 0.7590(5) 0.2870(5) 0.034(2) Uani 1 1 d . . . . .
C14 C -0.1033(7) 0.7051(6) 0.2237(7) 0.059(3) Uani 1 1 d . . . . .
H14 H -0.141164 0.664705 0.221964 0.071 Uiso 1 1 calc R . . . .
C15 C -0.0664(7) 0.7122(6) 0.1617(6) 0.057(3) Uani 1 1 d . . . . .
H15 H -0.079991 0.677343 0.118208 0.069 Uiso 1 1 calc R . . . .
C16 C -0.0102(8) 0.7713(7) 0.1673(7) 0.064(3) Uani 1 1 d . . . . .
H16 H 0.012532 0.778440 0.125585 0.076 Uiso 1 1 calc R . . . .
C17 C 0.0145(8) 0.8225(6) 0.2357(7) 0.061(3) Uani 1 1 d . . . . .
H17 H 0.055920 0.859595 0.240707 0.074 Uiso 1 1 calc R . . . .
C18 C -0.0238(6) 0.8159(5) 0.2930(6) 0.042(3) Uani 1 1 d . . . . .
H18 H -0.009914 0.850256 0.336878 0.051 Uiso 1 1 calc R . . . .
C19 C -0.4027(6) 0.7791(5) 0.2982(5) 0.038(2) Uani 1 1 d . . . . .
C20 C -0.4178(8) 0.7293(6) 0.2318(7) 0.061(3) Uani 1 1 d . . . . .
H20 H -0.453409 0.686036 0.226232 0.074 Uiso 1 1 calc R . . . .
C21 C -0.3801(8) 0.7441(6) 0.1748(7) 0.066(4) Uani 1 1 d . . . . .
H21 H -0.391079 0.711205 0.129839 0.079 Uiso 1 1 calc R . . . .
C22 C -0.3269(8) 0.8059(6) 0.1825(6) 0.061(3) Uani 1 1 d . . . . .
H22 H -0.301402 0.815236 0.143135 0.073 Uiso 1 1 calc R . . . .
C23 C -0.3102(7) 0.8565(6) 0.2512(7) 0.059(3) Uani 1 1 d . . . . .
H23 H -0.273466 0.898737 0.257012 0.071 Uiso 1 1 calc R . . . .
C24 C -0.3487(6) 0.8429(5) 0.3092(6) 0.046(3) Uani 1 1 d . . . . .
H24 H -0.338632 0.875561 0.354249 0.055 Uiso 1 1 calc R . . . .
C25 C -0.4818(7) 0.6352(5) 0.3676(6) 0.041(2) Uani 1 1 d . . . . .
C26 C -0.4239(9) 0.5833(6) 0.4102(9) 0.078(4) Uani 1 1 d . . . . .
H26 H -0.376787 0.602132 0.444517 0.094 Uiso 1 1 calc R . . . .
C27 C -0.4412(10) 0.4991(7) 0.3978(10) 0.090(5) Uani 1 1 d . . . . .
H27 H -0.405293 0.460471 0.425657 0.108 Uiso 1 1 calc R . . . .
C28 C -0.5086(11) 0.4744(7) 0.3465(11) 0.099(5) Uani 1 1 d . . . . .
H28 H -0.517746 0.418828 0.337478 0.119 Uiso 1 1 calc R . . . .
C29 C -0.5636(10) 0.5281(7) 0.3075(12) 0.125(7) Uani 1 1 d . . . . .
H29 H -0.611026 0.510399 0.272821 0.150 Uiso 1 1 calc R . . . .
C30 C -0.5477(9) 0.6108(6) 0.3203(10) 0.088(5) Uani 1 1 d . . . . .
H30 H -0.585104 0.649077 0.294336 0.106 Uiso 1 1 calc R . . . .
C31 C -0.1542(7) 0.8770(5) 0.8736(6) 0.041(2) Uani 1 1 d . . . . .
C32 C -0.2284(7) 0.9067(6) 0.8383(7) 0.058(3) Uani 1 1 d . . . . .
H32 H -0.270674 0.872242 0.815244 0.069 Uiso 1 1 calc R . . . .
C33 C -0.2377(8) 0.9914(6) 0.8384(7) 0.064(3) Uani 1 1 d . . . . .
H33 H -0.286952 1.014591 0.814212 0.077 Uiso 1 1 calc R . . . .
C34 C -0.1750(10) 1.0400(6) 0.8737(8) 0.079(4) Uani 1 1 d . . . . .
H34 H -0.183164 1.096007 0.875522 0.095 Uiso 1 1 calc R . . . .
C35 C -0.1000(8) 1.0095(7) 0.9070(8) 0.074(4) Uani 1 1 d . . . . .
H35 H -0.057323 1.044349 0.927625 0.089 Uiso 1 1 calc R . . . .
C36 C -0.0895(7) 0.9252(6) 0.9089(7) 0.062(3) Uani 1 1 d . . . . .
H36 H -0.040279 0.902048 0.933352 0.075 Uiso 1 1 calc R . . . .
C37 C -0.5085(7) 0.9820(5) 0.3981(6) 0.039(2) Uani 1 1 d . . . . .
C38 C -0.3981(6) 1.1920(5) 0.4996(5) 0.041(2) Uani 1 1 d . . . . .
C39 C -0.1274(6) 1.0151(5) 0.6141(6) 0.039(2) Uani 1 1 d . . . . .
C40 C -0.2020(6) 0.9893(5) 0.4100(6) 0.040(2) Uani 1 1 d . . . . .
C41 C -0.0596(6) 1.1967(5) 0.4944(5) 0.038(2) Uani 1 1 d . . . . .
C42 C -0.2674(6) 0.8018(5) 0.5226(5) 0.038(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
I1 C1 2.165(10) . ?
I1 C7 2.113(8) . ?
I2 C13 2.111(9) . ?
I2 C31 2.119(8) 4_575 ?
I3 C19 2.133(8) . ?
I3 C25 2.120(8) . ?
Cd1 S1 2.768(3) . ?
Cd1 S4 2.796(3) . ?
Cd1 N1 2.393(10) . ?
Cd1 N2 2.283(8) . ?
Cd1 N3 2.270(7) . ?
Cd1 N4 2.308(9) . ?
Cd2 S6 2.773(3) . ?
Cd2 S6 2.773(3) 3_576 ?
Cd2 N5 2.310(8) . ?
Cd2 N5 2.310(8) 3_576 ?
Cd2 N6 2.272(7) . ?
Cd2 N6 2.272(7) 3_576 ?
S1 C37 1.639(12) 3_476 ?
S2 C42 1.649(9) . ?
S3 C38 1.632(10) . ?
S4 C39 1.649(10) . ?
S5 C41 1.626(9) . ?
S6 C40 1.634(10) . ?
N1 C37 1.135(12) . ?
N2 C38 1.139(10) . ?
N3 C42 1.132(10) . ?
N4 C40 1.163(11) . ?
N5 C39 1.161(11) . ?
N6 C41 1.147(10) . ?
C1 C2 1.316(13) . ?
C1 C6 1.403(13) . ?
C2 C3 1.381(15) . ?
C3 C4 1.434(18) . ?
C4 C5 1.331(16) . ?
C5 C6 1.374(12) . ?
C7 C8 1.346(14) . ?
C7 C12 1.391(16) . ?
C8 C9 1.370(14) . ?
C9 C10 1.334(18) . ?
C10 C11 1.380(18) . ?
C11 C12 1.391(13) . ?
C13 C14 1.386(13) . ?
C13 C18 1.371(12) . ?
C14 C15 1.412(14) . ?
C15 C16 1.362(15) . ?
C16 C17 1.431(15) . ?
C17 C18 1.356(13) . ?
C19 C20 1.387(13) . ?
C19 C24 1.385(12) . ?
C20 C21 1.360(15) . ?
C21 C22 1.357(15) . ?
C22 C23 1.425(14) . ?
C23 C24 1.382(14) . ?
C25 C26 1.375(16) . ?
C25 C30 1.285(17) . ?
C26 C27 1.416(14) . ?
C27 C28 1.33(2) . ?
C28 C29 1.34(2) . ?
C29 C30 1.388(15) . ?
C31 C32 1.365(15) . ?
C31 C36 1.380(14) . ?
C32 C33 1.395(13) . ?
C33 C34 1.359(18) . ?
C34 C35 1.376(18) . ?
C35 C36 1.390(13) . ?

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
C7 I1 C1 94.6(3) . . ?
C13 I2 C31 95.8(3) . 4_575 ?
C25 I3 C19 95.2(3) . . ?
S1 Cd1 S4 81.45(8) . . ?
N1 Cd1 S1 94.0(3) . . ?
N1 Cd1 S4 175.4(3) . . ?
N2 Cd1 S1 90.5(2) . . ?
N2 Cd1 S4 91.5(3) . . ?
N2 Cd1 N1 89.0(3) . . ?
N2 Cd1 N4 92.3(3) . . ?
N3 Cd1 S1 92.2(2) . . ?
N3 Cd1 S4 89.8(3) . . ?
N3 Cd1 N1 89.8(3) . . ?
N3 Cd1 N2 177.2(3) . . ?
N3 Cd1 N4 85.2(3) . . ?
N4 Cd1 S1 171.8(2) . . ?
N4 Cd1 S4 90.8(2) . . ?
N4 Cd1 N1 93.8(3) . . ?
S6 Cd2 S6 180.0 3_576 . ?
N5 Cd2 S6 94.1(2) . . ?
N5 Cd2 S6 85.9(2) . 3_576 ?
N5 Cd2 S6 85.9(2) 3_576 . ?
N5 Cd2 S6 94.1(2) 3_576 3_576 ?
N5 Cd2 N5 180.0(5) . 3_576 ?
N6 Cd2 S6 89.9(3) 3_576 3_576 ?
N6 Cd2 S6 90.1(3) 3_576 . ?
N6 Cd2 S6 90.1(3) . 3_576 ?
N6 Cd2 S6 89.9(3) . . ?
N6 Cd2 N5 86.0(3) . . ?
N6 Cd2 N5 94.0(3) . 3_576 ?
N6 Cd2 N5 94.0(3) 3_576 . ?
N6 Cd2 N5 86.0(3) 3_576 3_576 ?
N6 Cd2 N6 180.0 3_576 . ?
C37 S1 Cd1 100.3(3) 3_476 . ?
C39 S4 Cd1 100.5(3) . . ?
C40 S6 Cd2 100.0(4) . . ?
C37 N1 Cd1 133.9(8) . . ?
C38 N2 Cd1 172.2(8) . . ?
C42 N3 Cd1 159.8(8) . . ?
C40 N4 Cd1 155.5(8) . . ?
C39 N5 Cd2 152.9(8) . . ?
C41 N6 Cd2 160.7(8) . . ?
C2 C1 I1 119.6(8) . . ?
C2 C1 C6 124.6(10) . . ?
C6 C1 I1 115.7(7) . . ?
C1 C2 C3 119.2(11) . . ?
C2 C3 C4 117.0(11) . . ?
C5 C4 C3 121.8(11) . . ?
C4 C5 C6 120.7(11) . . ?
C5 C6 C1 116.4(10) . . ?
C8 C7 I1 120.2(8) . . ?
C8 C7 C12 123.0(9) . . ?
C12 C7 I1 116.8(8) . . ?
C7 C8 C9 117.6(12) . . ?
C10 C9 C8 122.2(13) . . ?
C9 C10 C11 120.4(11) . . ?
C10 C11 C12 119.5(13) . . ?
C11 C12 C7 117.2(12) . . ?
C14 C13 I2 120.0(7) . . ?
C18 C13 I2 118.7(6) . . ?
C18 C13 C14 121.3(9) . . ?
C13 C14 C15 119.4(10) . . ?
C16 C15 C14 118.4(10) . . ?
C15 C16 C17 121.5(10) . . ?
C18 C17 C16 118.5(11) . . ?
C17 C18 C13 120.7(9) . . ?
C20 C19 I3 121.7(7) . . ?
C24 C19 I3 116.6(7) . . ?
C24 C19 C20 121.7(9) . . ?
C21 C20 C19 119.6(11) . . ?
C22 C21 C20 121.1(11) . . ?
C21 C22 C23 119.5(10) . . ?
C24 C23 C22 120.0(10) . . ?
C23 C24 C19 118.0(9) . . ?
C26 C25 I3 116.8(8) . . ?
C30 C25 I3 119.3(8) . . ?
C30 C25 C26 123.7(10) . . ?
C25 C26 C27 115.1(13) . . ?
C28 C27 C26 120.7(14) . . ?
C27 C28 C29 121.5(12) . . ?
C28 C29 C30 118.1(16) . . ?
C25 C30 C29 120.8(15) . . ?
C32 C31 I2 117.6(8) . 4_576 ?
C32 C31 C36 124.1(9) . . ?
C36 C31 I2 118.2(8) . 4_576 ?
C31 C32 C33 116.8(12) . . ?
C34 C33 C32 120.1(13) . . ?
C33 C34 C35 122.6(10) . . ?
C34 C35 C36 118.3(12) . . ?
C31 C36 C35 118.0(12) . . ?
N1 C37 S1 175.3(10) . 3_476 ?
N2 C38 S3 179.3(8) . . ?
N5 C39 S4 177.5(10) . . ?
N4 C40 S6 179.3(11) . . ?
N6 C41 S5 176.6(9) . . ?
N3 C42 S2 177.6(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT431_I                   
;
PROBLEM: Short Inter HL..A Contact  I1 ..S5 .   3.20 Ang.  
RESPONSE: The short I..S contacts are led by the secondary hypervalent 
I(III)..S halogen bonds, which have been discussed in detail 
in the manuscript(summarized in Table S6).

;
# end Validation Reply Form 
####################################################################### 
# 
# 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_p-1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2052701'
loop_
_audit_author_name
_audit_author_address
'H. H. Li'
;Fuzhou University
China
;
_audit_update_record             
;
2021-10-02 deposited with the CCDC.	2022-01-03 downloaded from the CCDC.
;
_audit_creation_date             2020-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '3(C12 H10 I), C5 H2 Mn N5 O S5, H O0.25'
_chemical_formula_sum            'C41 H33 I3 Mn N5 O1.25 S5'
_chemical_formula_weight         1211.66
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.943(2)
_cell_length_b                   13.559(3)
_cell_length_c                   17.020(3)
_cell_angle_alpha                82.76(3)
_cell_angle_beta                 74.31(3)
_cell_angle_gamma                64.41(3)
_cell_volume                     2392.7(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5043
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    2.466
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.875
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15302
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.486
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5542
_reflns_number_total             7377
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.559
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7377
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.072
_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)+(0.0501P)²+1.7815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1057
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H2B-O1_$1 \\sim H2B-O1
 with sigma of 0.02
 H2A-O1_$1 \\sim H2A-O1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of
0.03 and sigma for terminal atoms of 0.06
Uanis(O2) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
4. Others
 Fixed Sof: O2(0.25) H2A(0.5) H2B(0.5)
5.a Free rotating group:
 O2(H2A,H2B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
5.c X=CH2 refined with riding coordinates:
 O1(H1A,H1B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.92899(4) 0.27880(3) 0.31127(2) 0.05575(13) Uani 1 1 d . . . . .
I2 I 0.59638(4) 0.49894(3) 0.59307(3) 0.07234(16) Uani 1 1 d . . . . .
I3 I 0.38112(4) 0.21955(3) 0.96899(2) 0.06747(15) Uani 1 1 d . . . . .
Mn1 Mn 0.32063(9) 0.24967(8) 0.69598(6) 0.0711(3) Uani 1 1 d . . . . .
S1 S 0.1308(2) 0.1820(2) 0.96353(12) 0.0967(6) Uani 1 1 d . . . . .
S2 S 0.03443(19) 0.56991(13) 0.57744(11) 0.0755(5) Uani 1 1 d . . . . .
S3 S 0.63990(15) 0.30145(13) 0.47252(11) 0.0670(4) Uani 1 1 d . . . . .
S4 S 0.6046(2) 0.00332(15) 0.85797(12) 0.0922(6) Uani 1 1 d . . . . .
S5 S 0.2424(2) 0.58083(16) 0.81975(14) 0.1002(7) Uani 1 1 d . . . . .
N1 N 0.1835(6) 0.2218(5) 0.7979(4) 0.0812(16) Uani 1 1 d . . . . .
N2 N 0.1759(6) 0.3664(5) 0.6359(4) 0.0864(18) Uani 1 1 d . . . . .
N3 N 0.4643(6) 0.2434(6) 0.5860(4) 0.102(2) Uani 1 1 d . . . . .
N4 N 0.4686(6) 0.1151(5) 0.7433(4) 0.102(2) Uani 1 1 d . . . . .
N5 N 0.3279(6) 0.3779(6) 0.7524(5) 0.095(2) Uani 1 1 d . . . . .
O1 O 0.3052(10) 0.1131(8) 0.6205(6) 0.200(4) Uani 1 1 d D . . . .
H1A H 0.357522 0.092100 0.568510 0.301 Uiso 1 1 calc R . . . .
H1B H 0.247078 0.082888 0.644115 0.301 Uiso 1 1 calc R . . . .
O2 O 0.500000 0.000000 0.500000 0.289(17) Uani 0.5 2 d S TU P . .
H2A H 0.551837 0.006857 0.522359 0.434 Uiso 0.5 1 d DG . . . .
H2B H 0.490133 -0.057840 0.517804 0.434 Uiso 0.5 1 d DG . . . .
C1 C 0.9226(6) 0.1598(4) 0.2466(3) 0.0546(14) Uani 1 1 d . . . . .
C2 C 0.8308(7) 0.1228(5) 0.2747(5) 0.080(2) Uani 1 1 d . . . . .
H2 H 0.769941 0.149146 0.323312 0.095 Uiso 1 1 calc R . . . .
C3 C 0.8280(9) 0.0456(6) 0.2310(7) 0.099(3) Uani 1 1 d . . . . .
H3 H 0.767104 0.017435 0.251164 0.119 Uiso 1 1 calc R . . . .
C4 C 0.9129(10) 0.0108(6) 0.1591(6) 0.095(3) Uani 1 1 d . . . . .
H4 H 0.908830 -0.039855 0.129112 0.114 Uiso 1 1 calc R . . . .
C5 C 1.0060(10) 0.0498(6) 0.1295(5) 0.106(3) Uani 1 1 d . U . . .
H5 H 1.065076 0.025105 0.080021 0.127 Uiso 1 1 calc R . . . .
C6 C 1.0109(8) 0.1260(6) 0.1742(4) 0.083(2) Uani 1 1 d . . . . .
H6 H 1.072713 0.153407 0.155306 0.100 Uiso 1 1 calc R . . . .
C7 C 1.0365(5) 0.1595(4) 0.3874(4) 0.0508(14) Uani 1 1 d . . . . .
C8 C 0.9903(6) 0.1705(5) 0.4707(4) 0.0599(15) Uani 1 1 d . . . . .
H8 H 0.913472 0.228098 0.493247 0.072 Uiso 1 1 calc R . . . .
C9 C 1.0613(7) 0.0935(5) 0.5198(4) 0.0739(18) Uani 1 1 d . . . . .
H9 H 1.033061 0.099418 0.576277 0.089 Uiso 1 1 calc R . . . .
C10 C 1.1725(7) 0.0090(5) 0.4856(5) 0.078(2) Uani 1 1 d . . . . .
H10 H 1.219679 -0.042519 0.519128 0.094 Uiso 1 1 calc R . . . .
C11 C 1.2162(7) -0.0016(6) 0.4028(5) 0.078(2) Uani 1 1 d . . . . .
C12 C 1.1476(6) 0.0758(5) 0.3531(4) 0.0665(17) Uani 1 1 d . . . . .
H12 H 1.177192 0.070600 0.296616 0.080 Uiso 1 1 calc R . . . .
C13 C 0.5924(6) 0.6325(5) 0.6460(4) 0.0639(17) Uani 1 1 d . . . . .
C14 C 0.5134(8) 0.6689(8) 0.7182(6) 0.103(3) Uani 1 1 d . . . . .
H14 H 0.462249 0.634176 0.747226 0.123 Uiso 1 1 calc R . . . .
C15 C 0.5102(11) 0.7640(11) 0.7497(8) 0.141(4) Uani 1 1 d . U . . .
H15 H 0.458231 0.792967 0.800254 0.170 Uiso 1 1 calc R . . . .
C16 C 0.5855(14) 0.8080(8) 0.7026(9) 0.133(4) Uani 1 1 d . U . . .
H16 H 0.581356 0.871306 0.721352 0.160 Uiso 1 1 calc R . . . .
C17 C 0.6668(12) 0.7698(8) 0.6309(8) 0.131(4) Uani 1 1 d . U . . .
H17 H 0.719716 0.803416 0.602805 0.157 Uiso 1 1 calc R . . . .
C18 C 0.6701(9) 0.6797(6) 0.5997(6) 0.096(2) Uani 1 1 d . . . . .
H18 H 0.723039 0.651710 0.549100 0.115 Uiso 1 1 calc R . . . .
C19 C 0.7209(5) 0.3759(4) 0.6576(4) 0.0552(14) Uani 1 1 d . . . . .
C20 C 0.6767(6) 0.3020(5) 0.7022(4) 0.0752(19) Uani 1 1 d . . . . .
H20 H 0.596492 0.306071 0.703560 0.090 Uiso 1 1 calc R . . . .
C21 C 0.7564(8) 0.2226(6) 0.7445(5) 0.092(2) Uani 1 1 d . . . . .
H21 H 0.731791 0.169865 0.774412 0.110 Uiso 1 1 calc R . . . .
C22 C 0.8720(8) 0.2212(6) 0.7425(5) 0.092(2) Uani 1 1 d . . . . .
H22 H 0.924973 0.167670 0.772155 0.111 Uiso 1 1 calc R . . . .
C23 C 0.9116(7) 0.2952(6) 0.6987(5) 0.082(2) Uani 1 1 d . . . . .
H23 H 0.990732 0.292516 0.698871 0.099 Uiso 1 1 calc R . . . .
C24 C 0.8365(6) 0.3738(5) 0.6543(4) 0.0666(17) Uani 1 1 d . . . . .
H24 H 0.863472 0.424355 0.622876 0.080 Uiso 1 1 calc R . . . .
C25 C 0.2472(5) 0.3422(5) 1.0543(4) 0.0561(15) Uani 1 1 d . . . . .
C26 C 0.2493(7) 0.3219(6) 1.1341(4) 0.079(2) Uani 1 1 d . . . . .
H26 H 0.306603 0.255700 1.150812 0.094 Uiso 1 1 calc R . . . .
C27 C 0.1654(9) 0.4012(8) 1.1888(5) 0.095(2) Uani 1 1 d . . . . .
H27 H 0.165362 0.389394 1.243838 0.114 Uiso 1 1 calc R . . . .
C28 C 0.0814(8) 0.4976(8) 1.1642(6) 0.099(3) Uani 1 1 d . . . . .
H28 H 0.022874 0.550444 1.202440 0.119 Uiso 1 1 calc R . . . .
C29 C 0.0827(8) 0.5169(6) 1.0839(7) 0.102(3) Uani 1 1 d . . . . .
H29 H 0.026053 0.583612 1.067405 0.123 Uiso 1 1 calc R . . . .
C30 C 0.1664(7) 0.4393(6) 1.0268(5) 0.086(2) Uani 1 1 d . . . . .
H30 H 0.168407 0.452096 0.971601 0.103 Uiso 1 1 calc R . . . .
C31 C 0.5366(6) 0.2544(6) 0.9719(4) 0.0735(19) Uani 1 1 d . . . . .
C32 C 0.6292(8) 0.1791(8) 1.0066(5) 0.105(3) Uani 1 1 d . . . . .
H32 H 0.625645 0.114037 1.029104 0.125 Uiso 1 1 calc R . . . .
C33 C 0.7324(10) 0.2057(13) 1.0063(8) 0.149(5) Uani 1 1 d . . . . .
H33 H 0.800058 0.156787 1.027857 0.179 Uiso 1 1 calc R . . . .
C34 C 0.7313(13) 0.3039(14) 0.9740(10) 0.156(6) Uani 1 1 d . . . . .
H34 H 0.798764 0.320444 0.975053 0.187 Uiso 1 1 calc R . . . .
C35 C 0.6380(11) 0.3768(10) 0.9412(8) 0.141(4) Uani 1 1 d . . . . .
H35 H 0.639812 0.443169 0.920753 0.170 Uiso 1 1 calc R . . . .
C36 C 0.5388(8) 0.3522(7) 0.9381(6) 0.102(3) Uani 1 1 d . . . . .
H36 H 0.474241 0.400512 0.913723 0.123 Uiso 1 1 calc R . . . .
C37 C 0.5244(6) 0.0694(5) 0.7905(4) 0.0666(17) Uani 1 1 d . . . . .
C38 C 0.1620(6) 0.2055(5) 0.8664(4) 0.0656(17) Uani 1 1 d . . . . .
C39 C 0.1177(6) 0.4508(6) 0.6119(4) 0.0611(15) Uani 1 1 d . . . . .
C40 C 0.5370(6) 0.2670(5) 0.5396(4) 0.0653(17) Uani 1 1 d . . . . .
C41 C 0.2921(6) 0.4616(6) 0.7799(4) 0.0712(18) Uani 1 1 d . . . . .
H11 H 1.299(6) -0.070(6) 0.379(4) 0.09(2) Uiso 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
I1 C1 2.103(5) . ?
I1 C7 2.126(5) . ?
I2 C13 2.100(6) . ?
I2 C19 2.116(5) . ?
I3 C25 2.118(5) . ?
I3 C31 2.118(7) . ?
Mn1 N1 2.160(6) . ?
Mn1 N2 2.173(6) . ?
Mn1 N3 2.152(7) . ?
Mn1 N4 2.171(6) . ?
Mn1 N5 2.133(7) . ?
Mn1 O1 2.477(9) . ?
S1 C38 1.616(8) . ?
S2 C39 1.622(7) . ?
S3 C40 1.622(8) . ?
S4 C37 1.623(8) . ?
S5 C41 1.629(9) . ?
N1 C38 1.139(8) . ?
N2 C39 1.143(8) . ?
N3 C40 1.134(8) . ?
N4 C37 1.131(8) . ?
N5 C41 1.139(9) . ?
O1 H1A 0.9300 . ?
O1 H1B 0.9300 . ?
O2 H2A 0.8502 2_656 ?
O2 H2A 0.8502 . ?
O2 H2B 0.8493 . ?
O2 H2B 0.8493 2_656 ?
C1 C2 1.347(9) . ?
C1 C6 1.364(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.345(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.377(8) . ?
C7 C12 1.356(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.361(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.365(10) . ?
C11 C12 1.378(9) . ?
C11 H11 1.05(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.330(10) . ?
C13 C18 1.371(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.440(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.327(16) . ?
C16 H16 0.9300 . ?
C16 C17 1.336(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(8) . ?
C19 C24 1.355(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.364(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.348(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.360(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.355(8) . ?
C25 C30 1.369(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.358(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.359(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.355(12) . ?
C29 H29 0.9300 . ?
C29 C30 1.368(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.357(10) . ?
C31 C36 1.385(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.424(15) . ?
C33 H33 0.9300 . ?
C33 C34 1.371(17) . ?
C34 H34 0.9300 . ?
C34 C35 1.332(17) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(12) . ?
C36 H36 0.9300 . ?

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
C1 I1 C7 92.6(2) . . ?
C13 I2 C19 96.4(2) . . ?
C31 I3 C25 93.9(2) . . ?
N1 Mn1 N2 94.2(2) . . ?
N1 Mn1 N4 87.2(3) . . ?
N1 Mn1 O1 87.3(3) . . ?
N2 Mn1 O1 83.7(3) . . ?
N3 Mn1 N1 167.5(3) . . ?
N3 Mn1 N2 88.9(2) . . ?
N3 Mn1 N4 88.0(3) . . ?
N3 Mn1 O1 81.1(3) . . ?
N4 Mn1 N2 171.3(3) . . ?
N4 Mn1 O1 87.8(3) . . ?
N5 Mn1 N1 95.3(3) . . ?
N5 Mn1 N2 91.5(3) . . ?
N5 Mn1 N3 96.6(3) . . ?
N5 Mn1 N4 96.9(3) . . ?
N5 Mn1 O1 174.7(3) . . ?
C38 N1 Mn1 143.7(6) . . ?
C39 N2 Mn1 155.2(6) . . ?
C40 N3 Mn1 158.7(7) . . ?
C37 N4 Mn1 155.6(6) . . ?
C41 N5 Mn1 157.8(6) . . ?
Mn1 O1 H1A 120.0 . . ?
Mn1 O1 H1B 120.0 . . ?
H1A O1 H1B 120.0 . . ?
H2A O2 H2A 180.0 . 2_656 ?
H2A O2 H2B 109.5 2_656 2_656 ?
H2A O2 H2B 109.5 . . ?
H2A O2 H2B 70.5 . 2_656 ?
H2B O2 H2A 70.5 . 2_656 ?
H2B O2 H2B 180.0 . 2_656 ?
C2 C1 I1 120.5(5) . . ?
C2 C1 C6 122.1(6) . . ?
C6 C1 I1 117.4(5) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(7) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(8) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(7) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.5(8) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 118.3(7) . . ?
C1 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C8 C7 I1 118.4(4) . . ?
C12 C7 I1 119.6(4) . . ?
C12 C7 C8 122.1(5) . . ?
C7 C8 H8 121.0 . . ?
C7 C8 C9 118.1(6) . . ?
C9 C8 H8 121.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(6) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(7) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 119.4(7) . . ?
C10 C11 H11 119(4) . . ?
C12 C11 H11 122(4) . . ?
C7 C12 C11 119.2(6) . . ?
C7 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 I2 119.8(6) . . ?
C14 C13 C18 124.5(7) . . ?
C18 C13 I2 115.7(6) . . ?
C13 C14 H14 121.3 . . ?
C13 C14 C15 117.4(10) . . ?
C15 C14 H14 121.3 . . ?
C14 C15 H15 121.9 . . ?
C16 C15 C14 116.2(11) . . ?
C16 C15 H15 121.9 . . ?
C15 C16 H16 116.9 . . ?
C15 C16 C17 126.2(11) . . ?
C17 C16 H16 116.9 . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.2(11) . . ?
C18 C17 H17 120.9 . . ?
C13 C18 C17 117.4(10) . . ?
C13 C18 H18 121.3 . . ?
C17 C18 H18 121.3 . . ?
C20 C19 I2 116.6(4) . . ?
C24 C19 I2 119.7(5) . . ?
C24 C19 C20 123.7(5) . . ?
C19 C20 H20 121.5 . . ?
C21 C20 C19 117.0(6) . . ?
C21 C20 H20 121.5 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(7) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.8(7) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(7) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 117.6(6) . . ?
C19 C24 H24 121.2 . . ?
C23 C24 H24 121.2 . . ?
C26 C25 I3 117.8(5) . . ?
C26 C25 C30 122.9(6) . . ?
C30 C25 I3 119.2(5) . . ?
C25 C26 H26 121.0 . . ?
C25 C26 C27 118.0(7) . . ?
C27 C26 H26 121.0 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(8) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.1(7) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.8(8) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 H30 121.3 . . ?
C29 C30 C25 117.3(7) . . ?
C29 C30 H30 121.3 . . ?
C32 C31 I3 118.0(7) . . ?
C32 C31 C36 123.5(8) . . ?
C36 C31 I3 118.5(6) . . ?
C31 C32 H32 122.1 . . ?
C31 C32 C33 115.9(10) . . ?
C33 C32 H32 122.1 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(11) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 118.5 . . ?
C35 C34 C33 123.0(12) . . ?
C35 C34 H34 118.5 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.8(12) . . ?
C36 C35 H35 120.6 . . ?
C31 C36 H36 120.5 . . ?
C35 C36 C31 119.1(9) . . ?
C35 C36 H36 120.5 . . ?
N4 C37 S4 179.7(7) . . ?
N1 C38 S1 179.5(6) . . ?
N2 C39 S2 179.4(7) . . ?
N3 C40 S3 179.3(7) . . ?
N5 C41 S5 179.3(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
I1 C1 C2 C3 179.4(6) . . . . ?
I1 C1 C6 C5 -178.3(6) . . . . ?
I1 C7 C8 C9 -179.2(5) . . . . ?
I1 C7 C12 C11 -179.5(5) . . . . ?
I2 C13 C14 C15 -177.0(6) . . . . ?
I2 C13 C18 C17 177.7(6) . . . . ?
I2 C19 C20 C21 -179.6(6) . . . . ?
I2 C19 C24 C23 178.1(5) . . . . ?
I3 C25 C26 C27 178.7(6) . . . . ?
I3 C25 C30 C29 -179.0(6) . . . . ?
I3 C31 C32 C33 179.4(7) . . . . ?
I3 C31 C36 C35 178.6(7) . . . . ?
C1 C2 C3 C4 -2.7(12) . . . . ?
C2 C1 C6 C5 -1.1(11) . . . . ?
C2 C3 C4 C5 1.8(13) . . . . ?
C3 C4 C5 C6 -0.5(13) . . . . ?
C4 C5 C6 C1 0.1(12) . . . . ?
C6 C1 C2 C3 2.3(11) . . . . ?
C7 C8 C9 C10 -0.9(10) . . . . ?
C8 C7 C12 C11 0.6(9) . . . . ?
C8 C9 C10 C11 0.1(11) . . . . ?
C9 C10 C11 C12 1.2(11) . . . . ?
C10 C11 C12 C7 -1.5(10) . . . . ?
C12 C7 C8 C9 0.6(9) . . . . ?
C13 C14 C15 C16 1.1(14) . . . . ?
C14 C13 C18 C17 0.8(12) . . . . ?
C14 C15 C16 C17 -2.8(19) . . . . ?
C15 C16 C17 C18 3.4(18) . . . . ?
C16 C17 C18 C13 -2.2(13) . . . . ?
C18 C13 C14 C15 -0.3(12) . . . . ?
C19 C20 C21 C22 1.6(12) . . . . ?
C20 C19 C24 C23 -1.0(10) . . . . ?
C20 C21 C22 C23 -1.1(13) . . . . ?
C21 C22 C23 C24 -0.5(12) . . . . ?
C22 C23 C24 C19 1.5(11) . . . . ?
C24 C19 C20 C21 -0.6(10) . . . . ?
C25 C26 C27 C28 0.4(12) . . . . ?
C26 C25 C30 C29 -1.9(11) . . . . ?
C26 C27 C28 C29 -1.7(13) . . . . ?
C27 C28 C29 C30 1.3(14) . . . . ?
C28 C29 C30 C25 0.5(12) . . . . ?
C30 C25 C26 C27 1.5(11) . . . . ?
C31 C32 C33 C34 1.6(16) . . . . ?
C32 C31 C36 C35 -1.7(13) . . . . ?
C32 C33 C34 C35 -1(2) . . . . ?
C33 C34 C35 C36 -1(2) . . . . ?
C34 C35 C36 C31 2.4(16) . . . . ?
C36 C31 C32 C33 -0.3(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_I                   
;
PROBLEM:_diffrn_measured_fraction_theta_full value Low .      0.875 Why?  
RESPONSE:The lower data completeness was induced by irradiation of crystal.
We have tried to solve this problem by re-collecting data but failed. 
;
_vrf_PLAT431_I                   
;
PROBLEM: Short Inter HL..A Contact  I1..S2. 3.19 Ang.  
RESPONSE: The short I..S contacts are led by the secondary hypervalent 
I(III)..S halogen bonds, which have been discussed in detail 
in the manuscript(summarized in Table S6).

;
# end Validation Reply Form 
