# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

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

data_3_MeNO2
_database_code_depnum_ccdc_archive 'CCDC 2304938'
loop_
_audit_author_name
_audit_author_address
'Vitalii Suslonov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2023-10-31 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_audit_creation_date             2023-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 N4 Pt, 2(C15 H15 I N O5), C H3 N O2'
_chemical_formula_sum            'C35 H33 I2 N7 O12 Pt'
_chemical_formula_weight         1192.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt1 I2 C34 N6 O10 H30'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.5831(3)
_cell_length_b                   12.8189(2)
_cell_length_c                   13.6642(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.0300(10)
_cell_angle_gamma                90
_cell_volume                     3916.87(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5536
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8280
_cell_measurement_theta_min      3.3010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8309
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         3.011
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2096
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  15.00   1.00  135.00    --  -19.04  19.00   0.00   83
  2  ω    -63.00  42.00   1.00  135.00    --  -19.04  19.00-120.00  105
  3  ω     -8.00  26.00   1.00  135.00    --   20.06  77.00  30.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0011236000
_diffrn_orient_matrix_UB_12      -0.0367168000
_diffrn_orient_matrix_UB_13      -0.0385642000
_diffrn_orient_matrix_UB_21      0.0316492000
_diffrn_orient_matrix_UB_22      -0.0010729000
_diffrn_orient_matrix_UB_23      0.0107261000
_diffrn_orient_matrix_UB_31      -0.0019444000
_diffrn_orient_matrix_UB_32      -0.0413445000
_diffrn_orient_matrix_UB_33      0.0338544000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3960
_reflns_number_total             4307
_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       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0184
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+3.7198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0431
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C15) = Uanis(C15A)
3. Others
 Sof(C15)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Fixed Sof: N1S(0.5) O1S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) O2S(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C7(H7), C8(H8), C13(H13), C11(H11)
4.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C15A(H15A,H15B,H15C), C1S(H1SA,H1SB,
 H1SC), C15(H15D,H15E,H15F)
;
_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
Pt1 Pt 0.250000 0.750000 0.000000 0.01402(4) Uani 1 2 d S . P . .
I1 I 0.32697(2) 0.85399(2) 0.38972(2) 0.01843(5) Uani 1 1 d . . . . .
O5 O 0.32340(8) 0.61520(14) 0.37570(13) 0.0195(4) Uani 1 1 d . . . . .
O2 O 0.38015(9) 0.88797(14) 0.90423(13) 0.0255(4) Uani 1 1 d . . . . .
O1 O 0.37536(10) 0.72008(15) 0.88624(15) 0.0306(5) Uani 1 1 d . . . . .
N3 N 0.37162(10) 0.80959(17) 0.85312(16) 0.0197(5) Uani 1 1 d . . . . .
N1 N 0.24109(11) 0.98196(17) -0.07799(17) 0.0254(5) Uani 1 1 d . . . . .
N2 N 0.33127(12) 0.83374(17) 0.18862(17) 0.0291(6) Uani 1 1 d . . . . .
C1 C 0.24402(11) 0.8967(2) -0.05144(18) 0.0182(5) Uani 1 1 d . . . . .
C2 C 0.30187(12) 0.80140(19) 0.11997(19) 0.0204(6) Uani 1 1 d . . . . .
O3 O 0.46019(10) 0.88845(18) 0.39028(18) 0.0425(6) Uani 1 1 d . . . . .
C9 C 0.39516(12) 0.74705(19) 0.3857(2) 0.0205(6) Uani 1 1 d . . . . .
O4 O 0.52911(9) 0.5315(2) 0.38250(16) 0.0448(6) Uani 1 1 d . . . . .
C6 C 0.35660(11) 0.82218(19) 0.74575(18) 0.0167(5) Uani 1 1 d . . . . .
C3 C 0.33487(11) 0.84362(19) 0.54577(19) 0.0176(5) Uani 1 1 d . . . . .
C5 C 0.33699(13) 0.73594(19) 0.6889(2) 0.0232(6) Uani 1 1 d . . . . .
H5 H 0.331275 0.670700 0.719150 0.028 Uiso 1 1 calc R U . . .
C17 C 0.30532(13) 0.51183(19) 0.3424(2) 0.0241(6) Uani 1 1 d . . . . .
H17A H 0.316335 0.500216 0.276366 0.036 Uiso 1 1 calc R U . . .
H17B H 0.261915 0.504846 0.339739 0.036 Uiso 1 1 calc R U . . .
H17C H 0.325431 0.460162 0.388390 0.036 Uiso 1 1 calc R U . . .
C4 C 0.32595(13) 0.74674(18) 0.5873(2) 0.0220(6) Uani 1 1 d . . . . .
H4 H 0.312502 0.689014 0.546603 0.026 Uiso 1 1 calc R U . . .
C14 C 0.38190(12) 0.6402(2) 0.37837(18) 0.0198(5) Uani 1 1 d . . . . .
C7 C 0.36402(12) 0.91926(19) 0.70471(19) 0.0197(5) Uani 1 1 d . . . . .
H7 H 0.376486 0.977345 0.745642 0.024 Uiso 1 1 calc R U . . .
C8 C 0.35295(11) 0.93025(19) 0.60277(19) 0.0197(5) Uani 1 1 d . . . . .
H8 H 0.357682 0.995953 0.572646 0.024 Uiso 1 1 calc R U . . .
C13 C 0.42823(12) 0.5699(2) 0.3766(2) 0.0263(6) Uani 1 1 d . . . . .
H13 H 0.420359 0.497118 0.371440 0.032 Uiso 1 1 calc R U . . .
C10 C 0.45378(13) 0.7831(2) 0.3879(2) 0.0293(7) Uani 1 1 d . . . . .
C12 C 0.48674(13) 0.6073(3) 0.3825(2) 0.0332(7) Uani 1 1 d . . . . .
C11 C 0.50034(13) 0.7126(3) 0.3877(2) 0.0350(7) Uani 1 1 d . . . . .
H11 H 0.540487 0.735924 0.390921 0.042 Uiso 1 1 calc R U . . .
C16 C 0.59077(14) 0.5629(4) 0.3929(2) 0.0543(11) Uani 1 1 d . . . . .
H16A H 0.597535 0.605377 0.335853 0.081 Uiso 1 1 calc R U . . .
H16B H 0.616341 0.500912 0.396454 0.081 Uiso 1 1 calc R U . . .
H16C H 0.600472 0.603992 0.453544 0.081 Uiso 1 1 calc R U . . .
C15A C 0.5248(8) 0.9106(12) 0.3792(14) 0.035(2) Uani 0.433(19) 1 d . . P A 1
H15A H 0.550949 0.882542 0.436385 0.052 Uiso 0.433(19) 1 calc R U P A 1
H15B H 0.530794 0.986084 0.375222 0.052 Uiso 0.433(19) 1 calc R U P A 1
H15C H 0.534401 0.877407 0.318721 0.052 Uiso 0.433(19) 1 calc R U P A 1
N1S N 0.4952(9) 0.7715(5) 0.7310(11) 0.034(4) Uani 0.5 1 d . . P B -1
O1S O 0.5019(3) 0.8403(4) 0.6844(8) 0.073(2) Uani 0.5 1 d . . P B -1
C1S C 0.4902(3) 0.6617(5) 0.7026(6) 0.048(2) Uani 0.5 1 d . . P B -1
H1SA H 0.499325 0.653730 0.634944 0.072 Uiso 0.5 1 calc R U P B -1
H1SB H 0.449471 0.637275 0.706030 0.072 Uiso 0.5 1 calc R U P B -1
H1SC H 0.518615 0.620520 0.747793 0.072 Uiso 0.5 1 calc R U P B -1
O2S O 0.4991(4) 0.7828(7) 0.8330(8) 0.078(3) Uani 0.5 1 d . . P B -1
C15 C 0.5160(6) 0.9426(10) 0.3996(11) 0.035(2) Uani 0.567(19) 1 d . . P A 2
H15D H 0.541039 0.920559 0.460521 0.052 Uiso 0.567(19) 1 calc R U P A 2
H15E H 0.508812 1.017869 0.402079 0.052 Uiso 0.567(19) 1 calc R U P A 2
H15F H 0.536403 0.926445 0.342709 0.052 Uiso 0.567(19) 1 calc R U P A 2


_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
Pt1 C1 2.005(3) . ?
Pt1 C1 2.005(3) 7_565 ?
Pt1 C2 1.989(2) . ?
Pt1 C2 1.989(2) 7_565 ?
I1 C9 2.068(3) . ?
I1 C3 2.119(3) . ?
O5 C17 1.441(3) . ?
O5 C14 1.355(3) . ?
O2 N3 1.223(3) . ?
O1 N3 1.232(3) . ?
N3 C6 1.468(3) . ?
N1 C1 1.151(3) . ?
N2 C2 1.148(3) . ?
O3 C10 1.358(4) . ?
O3 C15A 1.514(18) . ?
O3 C15 1.429(12) . ?
C9 C14 1.402(3) . ?
C9 C10 1.398(4) . ?
O4 C12 1.364(4) . ?
O4 C16 1.438(4) . ?
C6 C5 1.388(4) . ?
C6 C7 1.385(3) . ?
C3 C4 1.392(3) . ?
C3 C8 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C4 H4 0.9500 . ?
C14 C13 1.384(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(4) . ?
C8 H8 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.397(4) . ?
C10 C11 1.387(4) . ?
C12 C11 1.384(5) . ?
C11 H11 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
N1S O1S 1.110(17) . ?
N1S C1S 1.460(9) . ?
N1S O2S 1.39(2) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?

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 Pt1 C1 180.0 7_565 . ?
C2 Pt1 C1 91.07(10) . 7_565 ?
C2 Pt1 C1 88.93(10) 7_565 7_565 ?
C2 Pt1 C1 88.93(10) . . ?
C2 Pt1 C1 91.07(10) 7_565 . ?
C2 Pt1 C2 180.0 . 7_565 ?
C9 I1 C3 91.52(10) . . ?
C14 O5 C17 117.3(2) . . ?
O2 N3 O1 123.9(2) . . ?
O2 N3 C6 118.4(2) . . ?
O1 N3 C6 117.6(2) . . ?
N1 C1 Pt1 177.9(2) . . ?
N2 C2 Pt1 178.2(2) . . ?
C10 O3 C15A 106.6(6) . . ?
C10 O3 C15 125.1(6) . . ?
C14 C9 I1 119.8(2) . . ?
C10 C9 I1 119.1(2) . . ?
C10 C9 C14 121.1(3) . . ?
C12 O4 C16 118.1(3) . . ?
C5 C6 N3 118.9(2) . . ?
C7 C6 N3 118.6(2) . . ?
C7 C6 C5 122.4(2) . . ?
C4 C3 I1 118.04(18) . . ?
C8 C3 I1 119.50(19) . . ?
C8 C3 C4 122.3(2) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.8(2) . . ?
C4 C5 H5 120.6 . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.6 . . ?
O5 C14 C9 115.5(2) . . ?
O5 C14 C13 125.6(2) . . ?
C13 C14 C9 118.9(3) . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.9(2) . . ?
C8 C7 H7 120.6 . . ?
C3 C8 C7 118.7(2) . . ?
C3 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C14 C13 H13 120.5 . . ?
C14 C13 C12 119.1(3) . . ?
C12 C13 H13 120.5 . . ?
O3 C10 C9 115.2(3) . . ?
O3 C10 C11 124.7(3) . . ?
C11 C10 C9 120.0(3) . . ?
O4 C12 C13 114.4(3) . . ?
O4 C12 C11 123.0(3) . . ?
C11 C12 C13 122.6(3) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.2(3) . . ?
C12 C11 H11 120.9 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C15A H15A 109.5 . . ?
O3 C15A H15B 109.5 . . ?
O3 C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
O1S N1S C1S 128.7(15) . . ?
O1S N1S O2S 119.8(10) . . ?
O2S N1S C1S 111.0(11) . . ?
N1S C1S H1SA 109.5 . . ?
N1S C1S H1SB 109.5 . . ?
N1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O3 C15 H15D 109.5 . . ?
O3 C15 H15E 109.5 . . ?
O3 C15 H15F 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 C9 C14 O5 -0.9(3) . . . . ?
I1 C9 C14 C13 -179.5(2) . . . . ?
I1 C9 C10 O3 -1.5(3) . . . . ?
I1 C9 C10 C11 178.5(2) . . . . ?
I1 C3 C4 C5 173.3(2) . . . . ?
I1 C3 C8 C7 -173.24(19) . . . . ?
O5 C14 C13 C12 -178.3(3) . . . . ?
O2 N3 C6 C5 -169.2(2) . . . . ?
O2 N3 C6 C7 12.5(3) . . . . ?
O1 N3 C6 C5 11.4(4) . . . . ?
O1 N3 C6 C7 -167.0(2) . . . . ?
N3 C6 C5 C4 -176.6(2) . . . . ?
N3 C6 C7 C8 176.6(2) . . . . ?
O3 C10 C11 C12 -178.3(3) . . . . ?
C9 C14 C13 C12 0.2(4) . . . . ?
C9 C10 C11 C12 1.7(4) . . . . ?
O4 C12 C11 C10 -179.5(3) . . . . ?
C6 C5 C4 C3 0.0(4) . . . . ?
C6 C7 C8 C3 0.0(4) . . . . ?
C5 C6 C7 C8 -1.7(4) . . . . ?
C17 O5 C14 C9 164.0(2) . . . . ?
C17 O5 C14 C13 -17.5(4) . . . . ?
C4 C3 C8 C7 1.7(4) . . . . ?
C14 C9 C10 O3 176.9(3) . . . . ?
C14 C9 C10 C11 -3.1(4) . . . . ?
C14 C13 C12 O4 178.5(2) . . . . ?
C14 C13 C12 C11 -1.6(4) . . . . ?
C7 C6 C5 C4 1.7(4) . . . . ?
C8 C3 C4 C5 -1.7(4) . . . . ?
C13 C12 C11 C10 0.7(4) . . . . ?
C10 C9 C14 O5 -179.2(2) . . . . ?
C10 C9 C14 C13 2.1(4) . . . . ?
C16 O4 C12 C13 -177.2(3) . . . . ?
C16 O4 C12 C11 2.9(4) . . . . ?
C15A O3 C10 C9 -172.9(8) . . . . ?
C15A O3 C10 C11 7.1(8) . . . . ?
C15 O3 C10 C9 175.5(8) . . . . ?
C15 O3 C10 C11 -4.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.183
_oxdiff_exptl_absorpt_empirical_full_min 0.830
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CH2Cl2
_database_code_depnum_ccdc_archive 'CCDC 2304939'
loop_
_audit_author_name
_audit_author_address
'Vitalii Suslonov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2023-10-31 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_audit_creation_date             2023-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C15 H15 I N O5), C4 N4 Ni, C H2 Cl2'
_chemical_formula_sum            'C35 H32 Cl2 I2 N6 Ni O10'
_chemical_formula_weight         1080.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C35 H32 Cl2 I2 N6 Ni O10'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.4636(5)
_cell_length_b                   12.6983(3)
_cell_length_c                   13.5865(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.051(2)
_cell_angle_gamma                90
_cell_volume                     3837.34(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9436
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.8260
_cell_measurement_theta_min      3.9510
_shelx_estimated_absorpt_T_max   0.151
_shelx_estimated_absorpt_T_min   0.115
_exptl_absorpt_coefficient_mu    15.207
_exptl_absorpt_correction_T_max  0.589
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2128
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-14 0 2 0.0279
1 8 -2 0.0181
1 7 4 0.0653
-1 -8 -3 0.0337
14 0 1 0.0263
-8 -7 1 0.0295
14 -2 -3 0.0315
0 -2 8 0.1342
15 0 -1 0.0213
9 5 3 0.0555
-13 -3 -1 0.0353

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-14.4694 0.1724 2.2851 -0.9997 0.0239 -0.0091
1.2813 8.0410 -1.8743 0.0813 -0.0085 0.9967
1.2801 7.2675 3.9340 -0.0099 -0.6349 0.7725
-1.0461 -7.8225 -2.5845 0.0059 0.4937 -0.8696
14.2887 -0.1647 0.5091 0.9422 -0.3308 -0.0533
-7.9432 -6.9136 0.7509 -0.5107 0.2360 -0.8267
14.0322 -1.5981 -2.8461 0.9858 0.0809 -0.1470
0.2407 -1.8995 8.4785 -0.1138 -0.9008 -0.4191
14.5768 -0.0017 -1.4006 0.9917 -0.1282 0.0091
9.0699 5.4557 2.8803 0.5328 -0.6264 0.5690
-12.9238 -3.4736 -0.5774 -0.8348 0.3985 -0.3798

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16864
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.990
_diffrn_reflns_theta_min         3.975
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -18.00   1.00    5.00    --  -41.31 -38.00-180.00   97
  2  ω   -115.00 -26.00   1.00    5.00    --  -41.31 -38.00  90.00   89
  3  ω   -115.00 -89.00   1.00    5.00    --  -41.31 178.00  30.00   26
  4  ω     88.00 130.00   1.00    5.00    --   41.31 178.00 -90.00   42
  5  ω    116.00 178.00   1.00   20.00    --  112.00  30.00 -30.00   62
  6  ω    146.00 172.00   1.00   20.00    --  112.00  77.00 120.00   26
  7  ω     30.00 104.00   1.00   20.00    --  112.00 -95.00-120.00   74
  8  ω     87.00 116.00   1.00   20.00    --  112.00 -61.00-120.00   29
  9  ω     46.00 123.00   1.00   20.00    --  112.00 -30.00-180.00   77
 10  ω     41.00  85.00   1.00   20.00    --  112.00-125.00-120.00   44
 11  ω     58.00 129.00   1.00   20.00    --  112.00 -45.00-150.00   71
 12  ω     64.00 102.00   1.00   20.00    --  112.00 -95.00 -30.00   38
 13  ω     79.00 109.00   1.00   20.00    --  112.00-125.00 -30.00   30
 14  ω     45.00  70.00   1.00   20.00    --  112.00-125.00 150.00   25
 15  ω     43.00 178.00   1.00   20.00    --  112.00   0.00 -60.00  135
 16  ω   -112.00 -86.00   1.00    5.00    --  -41.31 -57.00 150.00   26
 17  ω    -66.00 -40.00   1.00    5.00    --  -41.31 -57.00-150.00   26
 18  ω    -57.00 -16.00   1.00    5.00    --  -41.31 -57.00 150.00   41
 19  ω    -49.00 -17.00   1.00    5.00    --  -41.31 -38.00 -60.00   32
 20  ω    -50.00 -24.00   1.00    5.00    --  -41.31 -57.00   0.00   26
 21  ω   -110.00 -47.00   1.00    5.00    --  -41.31 178.00 -60.00   63
 22  ω    -66.00 -40.00   1.00    5.00    --  -41.31 -57.00  90.00   26
 23  ω    -55.00 -29.00   1.00    5.00    --  -41.31 -38.00 120.00   26
 24  ω    -53.00 -13.00   1.00    5.00    --  -41.31 -57.00-120.00   40
 25  ω      7.00  32.00   1.00    5.00    --   41.31 -99.00-180.00   25
 26  ω      7.00  33.00   1.00    5.00    --   41.31  83.00 -54.63   26
 27  ω    133.00 177.00   1.00   20.00    --  112.00  73.00-149.86   44
 28  ω     81.00 107.00   1.00   20.00    --  112.00  70.00 -50.92   26
 29  ω     80.00 107.00   1.00   20.00    --  112.00  73.00 -63.34   27
 30  ω     80.00 107.00   1.00   20.00    --  112.00  73.00-149.86   27
 31  ω    151.00 177.00   1.00   20.00    --  112.00  60.00-107.03   26
 32  ω     84.00 109.00   1.00   20.00    --  112.00  61.00-157.04   25
 33  ω    133.00 178.00   1.00   20.00    --  112.00  59.00-162.09   45
 34  ω     83.00 109.00   1.00   20.00    --  112.00  61.00-120.00   26
 35  ω     83.00 109.00   1.00   20.00    --  112.00  60.00-107.03   26
 36  ω    152.00 177.00   1.00   20.00    --  112.00  37.00 -73.75   25
 37  ω    142.00 169.00   1.00   20.00    --  112.00  61.00-120.00   27
 38  ω     48.00  73.00   1.00   20.00    --  112.00-125.00 150.00   25
 39  ω    151.00 177.00   1.00   20.00    --  112.00  55.00 -55.06   26
 40  ω     84.00 111.00   1.00   20.00    --  112.00  61.00 -90.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0664703000
_diffrn_orient_matrix_UB_12      -0.0042679000
_diffrn_orient_matrix_UB_13      -0.0162595000
_diffrn_orient_matrix_UB_21      -0.0194685000
_diffrn_orient_matrix_UB_22      -0.0238305000
_diffrn_orient_matrix_UB_23      -0.1110295000
_diffrn_orient_matrix_UB_31      -0.0015501000
_diffrn_orient_matrix_UB_32      0.1188896000
_diffrn_orient_matrix_UB_33      -0.0227534000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3414
_reflns_number_total             3639
_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       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.565
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0818P)²+1.6555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1056
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H1SA(0.5) H1SB(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C13(H13), C7(H7), C4(H4), C11(H11), C5(H5)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.32639(2) 0.85545(2) 0.38633(2) 0.01466(12) Uani 1 1 d . . . . .
Ni1 Ni 0.250000 0.750000 0.000000 0.01545(19) Uani 1 2 d S . P . .
Cl1S Cl 0.50873(5) 0.25832(9) 0.35894(7) 0.0352(2) Uani 1 1 d . . . . .
O5 O 0.32444(10) 0.6142(3) 0.37648(18) 0.0207(5) Uani 1 1 d . . . . .
O3 O 0.45977(11) 0.8929(2) 0.3832(2) 0.0233(5) Uani 1 1 d . . . . .
C3 C 0.33426(17) 0.8456(3) 0.5433(3) 0.0170(7) Uani 1 1 d . . . . .
O2 O 0.38585(12) 0.8918(2) 0.90166(18) 0.0250(5) Uani 1 1 d . . . . .
O1 O 0.35890(13) 0.7281(2) 0.88891(19) 0.0291(6) Uani 1 1 d . . . . .
O4 O 0.53147(11) 0.5331(2) 0.38131(19) 0.0246(5) Uani 1 1 d . . . . .
N2 N 0.32813(15) 0.8299(3) 0.1837(2) 0.0234(7) Uani 1 1 d . . . . .
N3 N 0.36720(13) 0.8145(3) 0.8529(2) 0.0191(6) Uani 1 1 d . . . . .
C9 C 0.39581(15) 0.7491(3) 0.3819(2) 0.0152(6) Uani 1 1 d . . . . .
N1 N 0.25537(13) 0.5257(3) 0.0779(2) 0.0224(6) Uani 1 1 d . . . . .
C1S C 0.500000 0.3348(5) 0.250000 0.0400(16) Uani 1 2 d S T P . .
H1SA H 0.535643 0.380756 0.250455 0.048 Uiso 0.5 1 calc R U P . .
H1SB H 0.464356 0.380753 0.249544 0.048 Uiso 0.5 1 calc R U P . .
C8 C 0.35282(15) 0.9332(3) 0.5995(2) 0.0180(7) Uani 1 1 d . . . . .
H8 H 0.358113 0.999137 0.568856 0.022 Uiso 1 1 calc R U . . .
C13 C 0.42996(16) 0.5703(3) 0.3768(2) 0.0197(7) Uani 1 1 d . . . . .
H13 H 0.422380 0.496698 0.373907 0.024 Uiso 1 1 calc R U . . .
C14 C 0.38320(17) 0.6412(3) 0.3773(3) 0.0171(8) Uani 1 1 d . . . . .
C2 C 0.29867(16) 0.7973(3) 0.1142(2) 0.0193(7) Uani 1 1 d . . . . .
C10 C 0.45383(15) 0.7863(3) 0.3830(2) 0.0170(7) Uani 1 1 d . . . . .
C7 C 0.36359(15) 0.9224(3) 0.7024(2) 0.0185(7) Uani 1 1 d . . . . .
H7 H 0.377227 0.980613 0.743327 0.022 Uiso 1 1 calc R U . . .
C17 C 0.30643(16) 0.5107(3) 0.3437(3) 0.0224(7) Uani 1 1 d . . . . .
H17A H 0.316542 0.499324 0.276591 0.034 Uiso 1 1 calc R U . . .
H17B H 0.262944 0.503045 0.342684 0.034 Uiso 1 1 calc R U . . .
H17C H 0.327465 0.458633 0.389156 0.034 Uiso 1 1 calc R U . . .
C6 C 0.35415(15) 0.8255(3) 0.7443(2) 0.0182(7) Uani 1 1 d . . . . .
C12 C 0.48864(16) 0.6089(3) 0.3806(2) 0.0191(7) Uani 1 1 d . . . . .
C4 C 0.32461(15) 0.7482(3) 0.5845(2) 0.0190(7) Uani 1 1 d . . . . .
H4 H 0.311975 0.689496 0.543582 0.023 Uiso 1 1 calc R U . . .
C15 C 0.51892(16) 0.9365(3) 0.3853(3) 0.0248(8) Uani 1 1 d . . . . .
H15A H 0.536717 0.910633 0.328044 0.037 Uiso 1 1 calc R U . . .
H15B H 0.544136 0.915263 0.446843 0.037 Uiso 1 1 calc R U . . .
H15C H 0.516264 1.013548 0.382477 0.037 Uiso 1 1 calc R U . . .
C1 C 0.25408(14) 0.6114(3) 0.0494(2) 0.0177(6) Uani 1 1 d . . . . .
C11 C 0.50154(15) 0.7165(3) 0.3824(2) 0.0184(7) Uani 1 1 d . . . . .
H11 H 0.541517 0.741260 0.383126 0.022 Uiso 1 1 calc R U . . .
C5 C 0.33398(15) 0.7390(3) 0.6878(2) 0.0193(7) Uani 1 1 d . . . . .
H5 H 0.326587 0.674116 0.718840 0.023 Uiso 1 1 calc R U . . .
C16 C 0.59314(16) 0.5658(3) 0.3943(3) 0.0267(8) Uani 1 1 d . . . . .
H16A H 0.600593 0.608780 0.337294 0.040 Uiso 1 1 calc R U . . .
H16B H 0.619233 0.503668 0.398984 0.040 Uiso 1 1 calc R U . . .
H16C H 0.601773 0.607456 0.455334 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C3 2.118(4) . ?
I1 C9 2.070(3) . ?
Ni1 C2 1.868(3) . ?
Ni1 C2 1.868(3) 7_565 ?
Ni1 C1 1.882(4) 7_565 ?
Ni1 C1 1.882(4) . ?
Cl1S C1S 1.758(4) . ?
O5 C14 1.362(4) . ?
O5 C17 1.428(5) . ?
O3 C10 1.360(5) . ?
O3 C15 1.436(4) . ?
C3 C8 1.381(5) . ?
C3 C4 1.388(5) . ?
O2 N3 1.225(4) . ?
O1 N3 1.225(4) . ?
O4 C12 1.360(4) . ?
O4 C16 1.433(4) . ?
N2 C2 1.151(5) . ?
N3 C6 1.471(4) . ?
C9 C14 1.399(5) . ?
C9 C10 1.384(5) . ?
N1 C1 1.154(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C8 H8 0.9500 . ?
C8 C7 1.391(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(5) . ?
C13 C12 1.400(5) . ?
C10 C11 1.391(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.384(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C6 C5 1.380(5) . ?
C12 C11 1.397(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11 0.9500 . ?
C5 H5 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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
C9 I1 C3 91.94(13) . . ?
C2 Ni1 C2 180.0 7_565 . ?
C2 Ni1 C1 89.40(14) 7_565 . ?
C2 Ni1 C1 90.60(14) . . ?
C2 Ni1 C1 89.40(14) . 7_565 ?
C2 Ni1 C1 90.60(14) 7_565 7_565 ?
C1 Ni1 C1 180.00(8) 7_565 . ?
C14 O5 C17 117.7(3) . . ?
C10 O3 C15 118.3(3) . . ?
C8 C3 I1 119.1(3) . . ?
C8 C3 C4 123.1(3) . . ?
C4 C3 I1 117.6(2) . . ?
C12 O4 C16 117.8(3) . . ?
O2 N3 O1 124.2(3) . . ?
O2 N3 C6 118.1(3) . . ?
O1 N3 C6 117.7(3) . . ?
C14 C9 I1 119.5(3) . . ?
C10 C9 I1 119.3(3) . . ?
C10 C9 C14 121.2(3) . . ?
Cl1S C1S Cl1S 112.9(4) . 2_655 ?
Cl1S C1S H1SA 109.0 . . ?
Cl1S C1S H1SA 109.0 2_655 . ?
Cl1S C1S H1SB 109.0 2_655 . ?
Cl1S C1S H1SB 109.0 . . ?
H1SA C1S H1SB 107.8 . . ?
C3 C8 H8 120.9 . . ?
C3 C8 C7 118.2(3) . . ?
C7 C8 H8 120.9 . . ?
C14 C13 H13 120.5 . . ?
C14 C13 C12 118.9(3) . . ?
C12 C13 H13 120.5 . . ?
O5 C14 C9 115.9(3) . . ?
O5 C14 C13 124.9(3) . . ?
C13 C14 C9 119.2(3) . . ?
N2 C2 Ni1 177.7(3) . . ?
O3 C10 C9 115.5(3) . . ?
O3 C10 C11 123.9(3) . . ?
C9 C10 C11 120.5(3) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 C8 119.1(3) . . ?
C6 C7 H7 120.5 . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C6 N3 118.5(3) . . ?
C5 C6 N3 119.1(3) . . ?
C5 C6 C7 122.4(3) . . ?
O4 C12 C13 114.5(3) . . ?
O4 C12 C11 123.2(3) . . ?
C11 C12 C13 122.3(3) . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.2(3) . . ?
C5 C4 H4 120.9 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C1 Ni1 178.2(3) . . ?
C10 C11 C12 117.7(3) . . ?
C10 C11 H11 121.1 . . ?
C12 C11 H11 121.1 . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 C3 C8 C7 -173.6(3) . . . . ?
I1 C3 C4 C5 175.4(3) . . . . ?
I1 C9 C14 O5 -0.3(4) . . . . ?
I1 C9 C14 C13 -178.4(2) . . . . ?
I1 C9 C10 O3 -2.4(3) . . . . ?
I1 C9 C10 C11 178.5(2) . . . . ?
O3 C10 C11 C12 -179.0(3) . . . . ?
C3 C8 C7 C6 -1.3(5) . . . . ?
C3 C4 C5 C6 -2.0(5) . . . . ?
O2 N3 C6 C7 0.1(5) . . . . ?
O2 N3 C6 C5 179.0(3) . . . . ?
O1 N3 C6 C7 -179.7(3) . . . . ?
O1 N3 C6 C5 -0.7(5) . . . . ?
O4 C12 C11 C10 -179.0(3) . . . . ?
N3 C6 C5 C4 -176.7(3) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C8 C3 C4 C5 0.2(5) . . . . ?
C8 C7 C6 N3 178.5(3) . . . . ?
C8 C7 C6 C5 -0.5(5) . . . . ?
C13 C12 C11 C10 1.8(5) . . . . ?
C14 C9 C10 O3 177.2(3) . . . . ?
C14 C9 C10 C11 -1.9(5) . . . . ?
C14 C13 C12 O4 179.1(3) . . . . ?
C14 C13 C12 C11 -1.7(5) . . . . ?
C10 C9 C14 O5 -179.9(3) . . . . ?
C10 C9 C14 C13 2.0(5) . . . . ?
C7 C6 C5 C4 2.2(5) . . . . ?
C17 O5 C14 C9 162.4(3) . . . . ?
C17 O5 C14 C13 -19.6(5) . . . . ?
C12 C13 C14 O5 -178.2(3) . . . . ?
C12 C13 C14 C9 -0.2(5) . . . . ?
C4 C3 C8 C7 1.4(5) . . . . ?
C15 O3 C10 C9 179.4(3) . . . . ?
C15 O3 C10 C11 -1.6(4) . . . . ?
C16 O4 C12 C13 -174.5(3) . . . . ?
C16 O4 C12 C11 6.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.396
_oxdiff_exptl_absorpt_empirical_full_min 0.357

# start Validation Reply Form
_vrf_PLAT971_1_CH2Cl2            
;
PROBLEM: Check Calcd Resid. Dens.  1.01Ang From I1              2.54 eA-3  
RESPONSE: Probably due to the slightly mosaic crystal. The same pattern 
of residual density is observed near all heavy atoms.
;
# 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_2_MeNO2
_database_code_depnum_ccdc_archive 'CCDC 2304940'
loop_
_audit_author_name
_audit_author_address
'Vitalii Suslonov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2023-10-31 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_audit_creation_date             2023-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C15 H15 I N O5), C4 N4 Pd, C H3 N O2'
_chemical_formula_sum            'C35 H33 I2 N7 O12 Pd'
_chemical_formula_weight         1103.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pd I2 N6 C34 O10 H30'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.5407(2)
_cell_length_b                   12.83600(10)
_cell_length_c                   13.66040(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.8870(10)
_cell_angle_gamma                90
_cell_volume                     3915.01(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34717
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.2880
_cell_measurement_theta_min      3.9480
_shelx_estimated_absorpt_T_max   0.284
_shelx_estimated_absorpt_T_min   0.134
_exptl_absorpt_coefficient_mu    16.820
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            49287
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.989
_diffrn_reflns_theta_min         3.960
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  27.00   0.50    1.00    --   38.82 -87.00  50.00  110
  2  ω     41.00  68.00   0.50    1.00    --   38.82 -87.00  50.00   54
  3  ω     38.00  73.00   0.50    3.00    --  100.00 -87.00  50.00   70
  4  ω     77.00 126.00   0.50    3.00    --  100.00 -87.00  50.00   98
  5  ω    -69.00 -43.00   0.50    1.00    --  -38.82  87.00 167.00   52
  6  ω    -35.00  12.00   0.50    1.00    --  -38.82  87.00 167.00   94
  7  ω    -63.00  20.00   0.50    1.00    --  -38.82  77.00 -30.00  166
  8  ω   -103.00 -20.00   0.50    1.00    --  -38.82 -54.00  60.00  166
  9  ω     39.00  64.00   0.50    1.00    --   38.82-104.00 -60.00   50
 10  ω     22.00  47.00   0.50    1.00    --   38.82 -32.00 -30.00   50
 11  ω     29.00  55.00   0.50    1.00    --   38.82  32.00-150.00   52
 12  ω     19.00 104.00   0.50    1.00    --   38.82  65.00 -90.00  170
 13  ω     27.00  64.00   0.50    1.00    --   38.82  43.00-180.00   74
 14  ω     -9.00  17.00   0.50    1.00    --   38.82-104.00 -60.00   52
 15  ω     16.00  59.00   0.50    1.00    --   38.82 -54.00  30.00   86
 16  ω     23.00 100.00   0.50    1.00    --   38.82  54.00-180.00  154
 17  ω     73.00  98.00   0.50    1.00    --   38.82  43.00-180.00   50
 18  ω     78.00 103.00   0.50    1.00    --   38.82  32.00-150.00   50
 19  ω     34.00  96.00   0.50    3.00    --  100.00 -69.00  90.00  124
 20  ω     36.00 118.00   0.50    3.00    --  100.00 -45.00-150.00  164
 21  ω     71.00 105.00   0.50    3.00    --  100.00 -30.00  90.00   68
 22  ω     39.00  65.00   0.50    3.00    --  100.00 -30.00  90.00   52
 23  ω    126.00 156.00   0.50    3.00    --  100.00  69.00 -60.00   60
 24  ω     74.00  99.00   0.50    3.00    --  100.00 -61.00  90.00   50
 25  ω     50.00 119.00   0.50    3.00    --  100.00 -22.00   0.00  138
 26  ω    101.00 151.00   0.50    3.00    --  100.00  15.00 150.00  100
 27  ω    104.00 130.00   0.50    3.00    --  100.00  37.00  60.00   52
 28  ω     88.00 113.00   0.50    3.00    --  100.00  93.00-180.00   50
 29  ω     84.00 156.00   0.50    3.00    --  100.00 111.00 120.00  144
 30  ω    116.00 151.00   0.50    3.00    --  100.00  22.00  90.00   70
 31  ω     30.00 103.00   0.50    3.00    --  100.00 -93.00  30.00  146
 32  ω    132.00 157.00   0.50    3.00    --  100.00  69.00 150.00   50
 33  ω     96.00 122.00   0.50    3.00    --  100.00 -61.00  60.00   52
 34  ω     62.00 122.00   0.50    3.00    --  100.00 -69.00 150.00  120
 35  ω    122.00 147.00   0.50    3.00    --  100.00 111.00 150.00   50
 36  ω     78.00 104.00   0.50    3.00    --  100.00  69.00 150.00   52
 37  ω    124.00 150.00   0.50    3.00    --  100.00  22.00 -60.00   52
 38  ω     81.00 107.00   0.50    3.00    --  100.00  22.00 -60.00   52
 39  ω     58.00 109.00   0.50    3.00    --  100.00 -37.00   0.00  102
 40  ω     79.00 105.00   0.50    3.00    --  100.00 -69.00  30.00   52
 41  ω    125.00 153.00   0.50    3.00    --  100.00  30.00-180.00   56
 42  ω    132.00 157.00   0.50    3.00    --  100.00  30.00 -90.00   50
 43  ω     39.00  78.00   0.50    3.00    --  100.00 -61.00  60.00   78
 44  ω     89.00 137.00   0.50    3.00    --  100.00 111.00 -90.00   96
 45  ω     35.00  61.00   0.50    3.00    --  100.00 -45.00  90.00   52
 46  ω     87.00 112.00   0.50    3.00    --  100.00 -45.00  90.00   50
 47  ω     73.00  98.00   0.50    3.00    --  100.00  15.00 -60.00   50
 48  ω     99.00 156.00   0.50    3.00    --  100.00  87.00 167.00  114
 49  ω     26.00  52.00   0.50    1.00    --   38.82 -87.00  50.00   52
 50  ω    -79.00 -32.00   0.50    1.00    --  -38.82 -32.00 -60.00   94
 51  ω      7.00  56.00   0.50    1.00    --   38.82 -43.00  60.00   98
 52  ω     40.00  87.00   0.50    1.00    --   38.82  54.00-120.00   94
 53  ω    -28.00   9.00   0.50    1.00    --   38.82 -21.00  30.00   74
 54  ω    -25.00   0.00   0.50    1.00    --   38.82 -43.00  60.00   50
 55  ω    -14.00  19.00   0.50    1.00    --   38.82 -32.00 -90.00   66
 56  ω     27.00  53.00   0.50    1.00    --   38.82 -21.00  30.00   52
 57  ω     87.00 132.00   0.50    3.00    --  100.00  37.00 -60.00   90
 58  ω    101.00 128.00   0.50    3.00    --  100.00 111.00-180.00   54
 59  ω     93.00 118.00   0.50    3.00    --  100.00-133.00  30.00   50
 60  ω     42.00  68.00   0.50    3.00    --  100.00-133.00-150.00   52
 61  ω     93.00 118.00   0.50    3.00    --  100.00-133.00-150.00   50
 62  ω     77.00 119.00   0.50    3.00    --  100.00  69.00 120.00   84
 63  ω     36.00  78.00   0.50    3.00    --  100.00 -69.00 -90.00   84
 64  ω    130.00 156.00   0.50    3.00    --  100.00 111.00 -90.00   52
 65  ω     83.00 108.00   0.50    3.00    --  100.00  69.00  90.00   50
 66  ω     78.00 108.00   0.50    3.00    --  100.00-111.00-150.00   60
 67  ω     83.00 108.00   0.50    3.00    --  100.00-111.00  90.00   50
 68  ω     52.00  93.00   0.50    3.00    --  100.00 -69.00-120.00   82
 69  ω     92.00 152.00   0.50    3.00    --  100.00  61.00   0.00  120
 70  ω    111.00 137.00   0.50    3.00    --  100.00 111.00  30.00   52
 71  ω     83.00 115.00   0.50    3.00    --  100.00  77.00  90.00   64
 72  ω     83.00 130.00   0.50    3.00    --  100.00  53.00-150.00   94
 73  ω     51.00  77.00   0.50    3.00    --  100.00 -69.00 120.00   52
 74  ω     80.00 111.00   0.50    3.00    --  100.00 -69.00 120.00   62
 75  ω     94.00 138.00   0.50    3.00    --  100.00  30.00-150.00   88
 76  ω     80.00 106.00   0.50    3.00    --  100.00  53.00 -60.00   52
 77  ω    130.00 156.00   0.50    3.00    --  100.00  53.00 -60.00   52
 78  ω    132.00 157.00   0.50    3.00    --  100.00  53.00 -90.00   50
 79  ω     97.00 122.00   0.50    3.00    --  100.00  93.00 120.00   50
 80  ω    127.00 153.00   0.50    3.00    --  100.00  53.00-120.00   52
 81  ω    113.00 142.00   0.50    3.00    --  100.00  -7.00  30.00   58
 82  ω     47.00  73.00   0.50    3.00    --  100.00  -7.00  30.00   52
 83  ω     94.00 120.00   0.50    3.00    --  100.00  53.00 -90.00   52
 84  ω     71.00 121.00   0.50    3.00    --  100.00 -15.00 -60.00  100
 85  ω     32.00  74.00   0.50    3.00    --  100.00-111.00  90.00   84
 86  ω    125.00 150.00   0.50    3.00    --  100.00  93.00 120.00   50
 87  ω     68.00  94.00   0.50    3.00    --  100.00 -93.00 150.00   52
 88  ω     92.00 142.00   0.50    3.00    --  100.00  77.00  60.00  100
 89  ω     81.00 113.00   0.50    3.00    --  100.00  53.00-120.00   64
 90  ω     89.00 155.00   0.50    3.00    --  100.00  37.00 -30.00  132
 91  ω     90.00 115.00   0.50    3.00    --  100.00  37.00  60.00   50
 92  ω     32.00  58.00   0.50    3.00    --  100.00-111.00-150.00   52
 93  ω     43.00  69.00   0.50    3.00    --  100.00-133.00  30.00   52
 94  ω     76.00 104.00   0.50    3.00    --  100.00 -93.00 -60.00   56
 95  ω     79.00 118.00   0.50    3.00    --  100.00-142.00  53.39   78
 96  ω     88.00 129.00   0.50    3.00    --  100.00 -86.00 -30.00   82
 97  ω    124.00 154.00   0.50    3.00    --  100.00  69.00-150.00   60
 98  ω    -83.00 -56.00   0.50    1.00    --  -38.82 128.00-121.00   54
 99  ω    -51.00 -25.00   0.50    1.00    --    0.00 126.00-176.55   52
100  ω    -22.00   3.00   0.50    1.00    --   20.00 111.00 -44.91   50
101  ω    -14.00  11.00   0.50    1.00    --   24.00 104.00  58.56   50
102  ω     -5.00  20.00   0.50    1.00    --   28.00  92.00-143.79   50
103  ω      2.00  27.00   0.50    1.00    --   32.00  87.00 -99.64   50
104  ω      0.00  25.00   0.50    1.00    --   32.00  90.00   8.37   50
105  ω      0.00  25.00   0.50    1.00    --   32.00  90.00 -49.70   50
106  ω      1.00  26.00   0.50    1.00    --   32.00  88.00 148.55   50
107  ω      1.00  26.00   0.50    1.00    --   32.00  89.00  72.29   50
108  ω      7.00  32.00   0.50    1.00    --   36.00  83.00 -11.58   50
109  ω    -77.00   6.00   0.50    1.00    --  -38.82 104.00-150.00  166
110  ω     32.00  58.00   0.50    1.00    --   38.82-104.00   0.00   52
111  ω     13.00  38.00   0.50    1.00    --   40.00  79.00 158.82   50
112  ω     13.00  38.00   0.50    1.00    --   40.00  79.00-110.20   50
113  ω     16.00  41.00   0.50    1.00    --   44.00  81.00-149.05   50
114  ω     16.00  41.00   0.50    1.00    --   44.00  81.00  96.73   50
115  ω     16.00  41.00   0.50    1.00    --   44.00  80.00 123.34   50
116  ω     16.00  41.00   0.50    1.00    --   44.00  81.00  61.13   50
117  ω     16.00  41.00   0.50    1.00    --   44.00  82.00 -46.12   50
118  ω     16.00  41.00   0.50    1.00    --   44.00  82.00 172.50   50
119  ω     16.00  41.00   0.50    1.00    --   44.00  81.00  39.95   50
120  ω     16.00  41.00   0.50    1.00    --   44.00  81.00  11.30   50
121  ω     16.00  41.00   0.50    1.00    --   44.00  82.00-105.40   50
122  ω     16.00  41.00   0.50    1.00    --   44.00  80.00 -82.25   50
123  ω     16.00  41.00   0.50    1.00    --   44.00  82.00 -12.23   50
124  ω     16.00  41.00   0.50    1.00    --   44.00  82.00 -62.86   50
125  ω     27.00  53.00   0.50    1.00    --   52.00  70.00  79.29   52
126  ω     26.00  52.00   0.50    1.00    --   52.00  74.00-147.23   52
127  ω     30.00  55.00   0.50    1.00    --   56.00  74.00 152.15   50
128  ω     30.00  56.00   0.50    1.00    --   56.00  74.00 -18.51   52
129  ω     32.00  58.00   0.50    1.00    --   56.00  68.00-111.11   52
130  ω     30.00  66.00   0.50    1.00    --   56.00  74.00  28.79   72
131  ω     30.00  55.00   0.50    1.00    --   56.00  74.00 177.23   50
132  ω     67.00  93.00   0.50    1.00    --   60.00  74.00  -6.89   52
133  ω     34.00  60.00   0.50    1.00    --   60.00  74.00  -6.89   52
134  ω     35.00  61.00   0.50    1.00    --   60.00  74.00 -92.46   52
135  ω     35.00  61.00   0.50    1.00    --   60.00  71.00 -44.73   52
136  ω     39.00  64.00   0.50    1.00    --   64.00  71.00 -78.23   50
137  ω     39.00  65.00   0.50    1.00    --   64.00  73.00 -75.99   52
138  ω     86.00 112.00   0.50    1.00    --   64.00  71.00  79.43   52
139  ω     39.00  65.00   0.50    1.00    --   64.00  71.00-164.75   52
140  ω     38.00  63.00   0.50    1.00    --   64.00  74.00  43.19   50
141  ω     40.00  70.00   0.50    1.00    --   64.00  69.00 118.16   60
142  ω     39.00  65.00   0.50    1.00    --   64.00  71.00  79.43   52
143  ω    104.00 130.00   0.50    1.00    --   68.00  73.00  19.94   52
144  ω     43.00  92.00   0.50    1.00    --   68.00  73.00  19.94   98
145  ω     46.00  72.00   0.50    1.00    --   68.00  63.00-125.30   52
146  ω     45.00  85.00   0.50    1.00    --   68.00  69.00 -20.16   80
147  ω     47.00  86.00   0.50    1.00    --   68.00  69.00  99.48   78
148  ω     43.00  69.00   0.50    1.00    --   68.00  72.00  82.45   52
149  ω     42.00  73.00   0.50    1.00    --   68.00  74.00 117.10   62
150  ω     50.00  99.00   0.50    3.00    --   72.00  68.00 -54.54   98
151  ω    104.00 131.00   0.50    3.00    --   72.00  68.00 -54.54   54
152  ω     47.00  73.00   0.50    3.00    --   72.00  72.00 172.37   52
153  ω     53.00 120.00   0.50    3.00    --   76.00  63.00   1.18  134
154  ω     51.00  77.00   0.50    3.00    --   76.00  70.00 151.29   52
155  ω     98.00 139.00   0.50    3.00    --   76.00  72.00  25.86   82
156  ω     52.00  81.00   0.50    3.00    --   76.00  72.00  25.86   58
157  ω     52.00  77.00   0.50    3.00    --   76.00  69.00 -21.44   50
158  ω     51.00  77.00   0.50    3.00    --   76.00  70.00  51.89   52
159  ω     54.00  79.00   0.50    3.00    --   76.00  60.00-135.71   50
160  ω     53.00  78.00   0.50    3.00    --   76.00  65.00-103.12   50
161  ω     55.00  80.00   0.50    3.00    --   80.00  71.00 -81.88   50
162  ω     56.00  97.00   0.50    3.00    --   80.00  68.00 108.24   82
163  ω     55.00  81.00   0.50    3.00    --   80.00  70.00 139.66   52
164  ω     57.00  96.00   0.50    3.00    --   80.00  63.00  21.14   78
165  ω     59.00  98.00   0.50    3.00    --   84.00  72.00  62.45   78
166  ω     59.00  87.00   0.50    3.00    --   84.00  71.00-175.83   56
167  ω     64.00 105.00   0.50    3.00    --   88.00  73.00  60.85   82
168  ω    132.00 157.00   0.50    3.00    --   92.00  71.00  16.80   50
169  ω     67.00 103.00   0.50    3.00    --   92.00  71.00  16.80   72
170  ω     73.00 111.00   0.50    3.00    --   96.00  64.00 -46.02   76
171  ω    127.00 154.00   0.50    3.00    --   96.00  64.00 -46.02   54
172  ω     78.00 103.00   0.50    3.00    --  100.00  61.00 150.00   50
173  ω     78.00 103.00   0.50    3.00    --  100.00  61.00 120.00   50
174  ω     80.00 128.00   0.50    3.00    --  100.00  53.00  60.00   96
175  ω     67.00 114.00   0.50    3.00    --  100.00 -77.00-180.00   94
176  ω     76.00 105.00   0.50    3.00    --  100.00  69.00 -90.00   58
177  ω     29.00  59.00   0.50    3.00    --  100.00 -22.00-180.00   60
178  ω     83.00 108.00   0.50    3.00    --  100.00-111.00 -90.00   50
179  ω     40.00  66.00   0.50    3.00    --  100.00-111.00 -90.00   52
180  ω     62.00  91.00   0.50    3.00    --  100.00 -77.00 -30.00   58
181  ω     76.00 113.00   0.50    3.00    --  100.00  69.00 -30.00   74
182  ω     92.00 118.00   0.50    3.00    --  100.00-133.00  90.00   52
183  ω     53.00  79.00   0.50    3.00    --  100.00-133.00  90.00   52
184  ω    103.00 133.00   0.50    3.00    --  100.00  -7.00-180.00   60
185  ω    131.00 157.00   0.50    3.00    --  100.00  69.00   0.00   52
186  ω     72.00  98.00   0.50    3.00    --  100.00 -93.00-120.00   52
187  ω     80.00 105.00   0.50    3.00    --  100.00 -93.00 -30.00   50
188  ω     30.00  62.00   0.50    3.00    --  100.00 -93.00 -30.00   64
189  ω     78.00 126.00   0.50    3.00    --  100.00  61.00 -30.00   96
190  ω     76.00 108.00   0.50    3.00    --  100.00  69.00   0.00   64
191  ω     78.00 104.00   0.50    3.00    --  100.00  61.00-150.00   52
192  ω     47.00  82.00   0.50    3.00    --  100.00  -7.00-180.00   70
193  ω     97.00 156.00   0.50    3.00    --  100.00  53.00  30.00  118
194  ω     77.00 107.00   0.50    3.00    --  100.00-111.00-120.00   60
195  ω     31.00  64.00   0.50    3.00    --  100.00-111.00-120.00   66
196  ω    121.00 147.00   0.50    3.00    --  100.00  69.00-180.00   52
197  ω     32.00  59.00   0.50    3.00    --  100.00 -93.00-120.00   54
198  ω     78.00 118.00   0.50    3.00    --  100.00  61.00 -60.00   80
199  ω     76.00 101.00   0.50    3.00    --  100.00  69.00-180.00   50
200  ω     84.00 128.00   0.50    3.00    --  100.00  77.00 150.00   88
201  ω     76.00 102.00   0.50    3.00    --  100.00  69.00-150.00   52
202  ω    129.00 155.00   0.50    3.00    --  100.00  37.00   0.00   52
203  ω     77.00 103.00   0.50    3.00    --  100.00  69.00  90.00   52
204  ω     83.00 114.00   0.50    3.00    --  100.00  77.00-120.00   62
205  ω     77.00 119.00   0.50    3.00    --  100.00  69.00  60.00   84
206  ω    111.00 147.00   0.50    3.00    --  100.00  61.00  90.00   72
207  ω     78.00 107.00   0.50    3.00    --  100.00  61.00  90.00   58
208  ω     84.00 151.00   0.50    3.00    --  100.00  77.00 -30.00  134
209  ω     76.00 101.00   0.50    3.00    --  100.00  69.00  30.00   50
210  ω     75.00 100.00   0.50    3.00    --  100.00  72.00-123.68   50
211  ω     31.00  77.00   0.50    3.00    --  100.00-111.00   0.00   92
212  ω     67.00 119.00   0.50    3.00    --  100.00 -22.00-180.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0644280000
_diffrn_orient_matrix_UB_12      -0.0357862000
_diffrn_orient_matrix_UB_13      -0.0077269000
_diffrn_orient_matrix_UB_21      0.0244530000
_diffrn_orient_matrix_UB_22      0.1015908000
_diffrn_orient_matrix_UB_23      0.0503719000
_diffrn_orient_matrix_UB_31      0.0033798000
_diffrn_orient_matrix_UB_32      -0.0529975000
_diffrn_orient_matrix_UB_33      0.1017934000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3668
_reflns_number_total             3723
_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       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.726
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3723
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.096
_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)+(0.0462P)²+9.3954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0735
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1S) = Uanis(O2S) = Uanis(C1S) = Uanis(N1S)
3. Others
 Fixed Sof: C1S(0.5) N1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) O1S(0.5) O2S(0.5)
4.a Free rotating group:
 C1S(N1S,H1SA,H1SB,H1SC,O1S,O2S)
4.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C7(H7), C5(H5), C4(H4), C8(H8), C11(H11)
4.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.17286(2) 0.35365(2) 0.60999(2) 0.02436(8) Uani 1 1 d . . . . .
Pd1 Pd 0.250000 0.750000 0.500000 0.02033(9) Uani 1 2 d S . P . .
O5 O 0.17653(9) 0.11523(17) 0.62457(16) 0.0266(4) Uani 1 1 d . . . . .
O2 O 0.11961(10) 0.38945(17) 0.09642(16) 0.0320(5) Uani 1 1 d . . . . .
O1 O 0.12895(12) 0.22247(18) 0.11236(18) 0.0403(6) Uani 1 1 d . . . . .
O3 O 0.03931(11) 0.3881(2) 0.6100(2) 0.0477(7) Uani 1 1 d . . . . .
N3 N 0.13005(11) 0.3114(2) 0.1465(2) 0.0281(5) Uani 1 1 d . . . . .
O4 O -0.02945(11) 0.0316(2) 0.6182(2) 0.0519(7) Uani 1 1 d . . . . .
N2 N 0.16919(14) 0.6663(2) 0.3108(2) 0.0357(6) Uani 1 1 d . . . . .
N1 N 0.25841(12) 0.5180(2) 0.5779(2) 0.0320(6) Uani 1 1 d . . . . .
C2 C 0.19831(14) 0.6990(2) 0.3792(2) 0.0270(6) Uani 1 1 d . . . . .
C9 C 0.10440(13) 0.2468(2) 0.6140(2) 0.0272(6) Uani 1 1 d . . . . .
C3 C 0.16489(13) 0.3434(2) 0.4545(2) 0.0247(6) Uani 1 1 d . . . . .
C14 C 0.11784(14) 0.1406(2) 0.6218(2) 0.0259(6) Uani 1 1 d . . . . .
C17 C 0.19470(14) 0.0124(2) 0.6573(2) 0.0296(6) Uani 1 1 d . . . . .
H17A H 0.174967 -0.039086 0.610721 0.044 Uiso 1 1 calc R U . . .
H17B H 0.183311 0.000090 0.722989 0.044 Uiso 1 1 calc R U . . .
H17C H 0.238240 0.005838 0.660361 0.044 Uiso 1 1 calc R U . . .
C6 C 0.14418(12) 0.3233(2) 0.2543(2) 0.0250(6) Uani 1 1 d . . . . .
C13 C 0.07151(14) 0.0703(3) 0.6235(2) 0.0333(7) Uani 1 1 d . . . . .
H13 H 0.079350 -0.002371 0.628377 0.040 Uiso 1 1 calc R U . . .
C7 C 0.13635(13) 0.4200(2) 0.2955(2) 0.0259(6) Uani 1 1 d . . . . .
H7 H 0.123763 0.478038 0.254795 0.031 Uiso 1 1 calc R U . . .
C5 C 0.16345(14) 0.2367(2) 0.3108(2) 0.0298(7) Uani 1 1 d . . . . .
H5 H 0.169266 0.171742 0.280135 0.036 Uiso 1 1 calc R U . . .
C4 C 0.17403(14) 0.2468(2) 0.4126(2) 0.0283(6) Uani 1 1 d . . . . .
H4 H 0.187274 0.188918 0.453135 0.034 Uiso 1 1 calc R U . . .
C1 C 0.25590(12) 0.6032(2) 0.5512(2) 0.0249(6) Uani 1 1 d . . . . .
C8 C 0.14722(13) 0.4304(2) 0.3975(2) 0.0259(6) Uani 1 1 d . . . . .
H8 H 0.142656 0.496010 0.427804 0.031 Uiso 1 1 calc R U . . .
C10 C 0.04619(14) 0.2836(3) 0.6119(3) 0.0353(7) Uani 1 1 d . . . . .
C12 C 0.01285(14) 0.1080(3) 0.6178(3) 0.0396(8) Uani 1 1 d . . . . .
C11 C -0.00074(14) 0.2126(3) 0.6128(3) 0.0417(8) Uani 1 1 d . . . . .
H11 H -0.040935 0.235896 0.610147 0.050 Uiso 1 1 calc R U . . .
C16 C -0.09131(16) 0.0641(4) 0.6069(3) 0.0611(13) Uani 1 1 d . . . . .
H16A H -0.100894 0.102469 0.544698 0.092 Uiso 1 1 calc R U . . .
H16B H -0.097838 0.109220 0.662262 0.092 Uiso 1 1 calc R U . . .
H16C H -0.117188 0.002651 0.605953 0.092 Uiso 1 1 calc R U . . .
C15 C -0.01997(19) 0.4296(4) 0.6088(4) 0.0712(16) Uani 1 1 d . . . . .
H15A H -0.045275 0.407112 0.548425 0.107 Uiso 1 1 calc R U . . .
H15B H -0.018088 0.505884 0.610581 0.107 Uiso 1 1 calc R U . . .
H15C H -0.036983 0.404191 0.666634 0.107 Uiso 1 1 calc R U . . .
C1S C 0.0092(4) 0.1623(3) 0.2965(6) 0.0672(12) Uani 0.5 1 d G . P A -1
N1S N 0.0030(2) 0.2700(3) 0.2569(4) 0.0672(12) Uani 0.5 1 d G . P A -1
H1SA H 0.041881 0.121892 0.258695 0.19(10) Uiso 0.5 1 d G . P A -1
H1SB H -0.034470 0.125416 0.278973 0.30(19) Uiso 0.5 1 d G . P A -1
H1SC H 0.022398 0.166581 0.375914 0.14(6) Uiso 0.5 1 d G . P A -1
O1S O 0.0027(3) 0.2801(4) 0.1688(4) 0.0672(12) Uani 0.5 1 d G . P A -1
O2S O -0.0022(3) 0.3394(3) 0.3149(4) 0.0672(12) Uani 0.5 1 d G . P A -1


_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 C9 2.071(3) . ?
I1 C3 2.111(3) . ?
Pd1 C2 1.995(3) 7_566 ?
Pd1 C2 1.995(3) . ?
Pd1 C1 2.008(3) . ?
Pd1 C1 2.008(3) 7_566 ?
O5 C14 1.358(4) . ?
O5 C17 1.435(3) . ?
O2 N3 1.217(3) . ?
O1 N3 1.232(3) . ?
O3 C10 1.350(4) . ?
O3 C15 1.437(4) . ?
N3 C6 1.471(4) . ?
O4 C12 1.369(4) . ?
O4 C16 1.443(5) . ?
N2 C2 1.145(4) . ?
N1 C1 1.152(4) . ?
C9 C14 1.397(4) . ?
C9 C10 1.391(4) . ?
C3 C4 1.393(4) . ?
C3 C8 1.388(4) . ?
C14 C13 1.383(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C6 C7 1.384(4) . ?
C6 C5 1.388(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.400(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(5) . ?
C4 H4 0.9500 . ?
C8 H8 0.9500 . ?
C10 C11 1.398(5) . ?
C12 C11 1.376(6) . ?
C11 H11 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C1S N1S 1.4845 . ?
C1S H1SA 1.0869 . ?
C1S H1SB 1.0898 . ?
C1S H1SC 1.0855 . ?
N1S O1S 1.2096 . ?
N1S O2S 1.2087 . ?

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
C9 I1 C3 91.41(12) . . ?
C2 Pd1 C2 180.0 7_566 . ?
C2 Pd1 C1 89.05(12) . . ?
C2 Pd1 C1 90.95(12) 7_566 . ?
C2 Pd1 C1 90.95(12) . 7_566 ?
C2 Pd1 C1 89.05(12) 7_566 7_566 ?
C1 Pd1 C1 180.00(5) . 7_566 ?
C14 O5 C17 117.7(2) . . ?
C10 O3 C15 118.2(3) . . ?
O2 N3 O1 123.9(3) . . ?
O2 N3 C6 118.4(3) . . ?
O1 N3 C6 117.7(3) . . ?
C12 O4 C16 117.1(4) . . ?
N2 C2 Pd1 177.7(3) . . ?
C14 C9 I1 119.6(2) . . ?
C10 C9 I1 118.6(2) . . ?
C10 C9 C14 121.8(3) . . ?
C4 C3 I1 118.1(2) . . ?
C8 C3 I1 119.5(2) . . ?
C8 C3 C4 122.2(3) . . ?
O5 C14 C9 115.9(3) . . ?
O5 C14 C13 125.3(3) . . ?
C13 C14 C9 118.8(3) . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C6 N3 118.6(3) . . ?
C7 C6 C5 122.7(3) . . ?
C5 C6 N3 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C14 C13 C12 118.9(3) . . ?
C12 C13 H13 120.6 . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.7(3) . . ?
C8 C7 H7 120.6 . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 H5 120.6 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
N1 C1 Pd1 177.9(3) . . ?
C3 C8 H8 120.6 . . ?
C7 C8 C3 118.9(3) . . ?
C7 C8 H8 120.6 . . ?
O3 C10 C9 116.3(3) . . ?
O3 C10 C11 124.3(3) . . ?
C9 C10 C11 119.4(3) . . ?
O4 C12 C13 113.9(4) . . ?
O4 C12 C11 123.3(3) . . ?
C11 C12 C13 122.8(3) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.2(3) . . ?
C12 C11 H11 120.9 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1S C1S H1SA 107.9 . . ?
N1S C1S H1SB 106.7 . . ?
N1S C1S H1SC 108.4 . . ?
H1SA C1S H1SB 109.8 . . ?
H1SA C1S H1SC 112.9 . . ?
H1SB C1S H1SC 110.9 . . ?
O1S N1S C1S 116.8 . . ?
O2S N1S C1S 117.4 . . ?
O2S N1S O1S 125.8 . . ?

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 C9 C14 O5 -1.2(4) . . . . ?
I1 C9 C14 C13 -179.4(2) . . . . ?
I1 C9 C10 O3 -1.7(4) . . . . ?
I1 C9 C10 C11 178.9(3) . . . . ?
I1 C3 C4 C5 174.0(2) . . . . ?
I1 C3 C8 C7 -173.6(2) . . . . ?
O5 C14 C13 C12 -178.4(3) . . . . ?
O2 N3 C6 C7 9.5(4) . . . . ?
O2 N3 C6 C5 -172.0(3) . . . . ?
O1 N3 C6 C7 -169.8(3) . . . . ?
O1 N3 C6 C5 8.7(4) . . . . ?
O3 C10 C11 C12 -178.1(3) . . . . ?
N3 C6 C7 C8 177.3(3) . . . . ?
N3 C6 C5 C4 -177.0(3) . . . . ?
O4 C12 C11 C10 -179.4(3) . . . . ?
C9 C14 C13 C12 -0.4(5) . . . . ?
C9 C10 C11 C12 1.2(5) . . . . ?
C14 C9 C10 O3 176.2(3) . . . . ?
C14 C9 C10 C11 -3.2(5) . . . . ?
C14 C13 C12 O4 178.9(3) . . . . ?
C14 C13 C12 C11 -1.5(5) . . . . ?
C17 O5 C14 C9 164.6(3) . . . . ?
C17 O5 C14 C13 -17.3(5) . . . . ?
C6 C7 C8 C3 -0.7(4) . . . . ?
C6 C5 C4 C3 0.1(5) . . . . ?
C13 C12 C11 C10 1.1(5) . . . . ?
C7 C6 C5 C4 1.4(5) . . . . ?
C5 C6 C7 C8 -1.1(4) . . . . ?
C4 C3 C8 C7 2.2(5) . . . . ?
C8 C3 C4 C5 -1.9(5) . . . . ?
C10 C9 C14 O5 -179.0(3) . . . . ?
C10 C9 C14 C13 2.7(5) . . . . ?
C16 O4 C12 C13 -176.6(3) . . . . ?
C16 O4 C12 C11 3.8(5) . . . . ?
C15 O3 C10 C9 -179.4(4) . . . . ?
C15 O3 C10 C11 -0.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.059
_oxdiff_exptl_absorpt_empirical_full_min 0.603
