# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_0ver0-24446_zmv-018
_database_code_depnum_ccdc_archive 'CCDC 2345195'
loop_
_audit_author_name
_audit_author_address
'Anton Rozhkov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_audit_creation_date             2024-02-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H14 F10 Hg O4 Pd'
_chemical_formula_sum            'C22 H14 F10 Hg O4 Pd'
_chemical_formula_weight         839.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H14 F10 Hg O4 Pd'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 '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           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.8573(9)
_cell_length_b                   6.2066(5)
_cell_length_c                   15.9257(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.161(7)
_cell_angle_gamma                90
_cell_volume                     1157.08(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2809
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.4250
_cell_measurement_theta_min      4.3320
_shelx_estimated_absorpt_T_max   0.702
_shelx_estimated_absorpt_T_min   0.208
_exptl_absorpt_coefficient_mu    19.045
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3301
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.390
_diffrn_reflns_theta_min         4.335
_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            HyPix
_diffrn_measured_fraction_theta_full 0.980
_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     48.00  73.00   0.50    0.40    --   47.12  76.00-114.00   50
  2  ω    101.00 129.00   0.50    1.40    --  105.95  30.00-150.00   56
  3  ω    139.00 174.00   0.50    1.40    --  105.95  30.00-150.00   70
  4  ω    153.00 178.00   0.50    1.40    --  105.95  30.00-180.00   50
  5  ω    113.00 139.00   0.50    1.40    --  105.95  30.00-180.00   52
  6  ω     85.00 161.00   0.50    1.40    --  105.95  76.00-114.00  152
  7  ω    153.00 178.00   0.50    1.40    --  105.95  45.00 150.00   50
  8  ω    107.00 132.00   0.50    1.40    --  105.95  45.00 150.00   50
  9  ω     36.00  67.00   0.50    1.40    --  105.95 -61.00  30.00   62
 10  ω     33.00  95.00   0.50    1.40    --  105.95 -76.00 118.00  124
 11  ω    -15.00  67.00   0.50    0.40    --   47.12 -76.00 118.00  164
 12  ω     78.00 120.00   0.50    0.40    --   47.12 125.00  90.00   84
 13  ω    -67.00 -34.00   0.50    1.40    -- -105.95  61.00  30.00   66
 14  ω   -103.00 -70.00   0.50    1.40    -- -105.95  77.00  90.00   66
 15  ω    -67.00 -34.00   0.50    1.40    -- -105.95  77.00  90.00   66
 16  ω    -49.00  21.00   0.50    0.40    --  -47.12  76.00-114.00  140
 17  ω    -92.00 -43.00   0.50    1.40    -- -105.95  76.00-114.00   98
 18  ω   -177.00 -97.00   0.50    1.40    -- -105.95 -61.00  60.00  160
 19  ω   -173.00-147.00   0.50    1.40    -- -105.95 -76.00 118.00   52
 20  ω    -92.00 -26.00   0.50    0.40    --  -47.12 -76.00 118.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0615578000
_diffrn_orient_matrix_UB_12      0.2059656000
_diffrn_orient_matrix_UB_13      0.0227878000
_diffrn_orient_matrix_UB_21      0.0768016000
_diffrn_orient_matrix_UB_22      0.0070953000
_diffrn_orient_matrix_UB_23      0.0876355000
_diffrn_orient_matrix_UB_31      0.0875952000
_diffrn_orient_matrix_UB_32      0.1379428000
_diffrn_orient_matrix_UB_33      -0.0373729000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1172
_reflns_number_total             1210
_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 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.020
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.189
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0787P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1137
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) H5A(0.5) H5B(0.5) H5C(0.5)
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_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
Hg1D Hg 0.000000 0.500000 1.000000 0.0394(11) Uani 1 4 d S T P . .
Pd1 Pd 0.000000 0.000000 1.000000 0.0346(11) Uani 1 4 d S T P . .
F1D F -0.0371(4) 0.500000 0.7992(3) 0.0493(15) Uani 1 2 d S T P . .
O1 O 0.0231(4) 0.000000 1.1266(3) 0.0415(15) Uani 1 2 d S T P . .
F4D F 0.4213(4) 0.500000 0.9111(3) 0.0543(15) Uani 1 2 d S T P . .
O2 O -0.1659(4) 0.000000 1.0077(3) 0.0389(14) Uani 1 2 d S T P . .
F3D F 0.3395(5) 0.500000 0.7413(4) 0.0548(18) Uani 1 2 d S T P . .
F5D F 0.2738(4) 0.500000 1.0243(3) 0.0512(16) Uani 1 2 d S T P . .
F2D F 0.1108(4) 0.500000 0.6859(3) 0.0553(15) Uani 1 2 d S T P . .
C1 C 0.1202(7) 0.000000 1.2666(4) 0.0459(19) Uani 1 2 d S T P . .
H1A H 0.068746 0.113661 1.280402 0.069 Uiso 0.5 1 calc R U P A -1
H1B H 0.197376 0.026426 1.297194 0.069 Uiso 0.5 1 calc R U P A -1
H1C H 0.093010 -0.140087 1.283570 0.069 Uiso 0.5 1 calc R U P A -1
C1D C 0.1144(6) 0.500000 0.9143(4) 0.0392(17) Uani 1 2 d S T P . .
C2 C 0.1223(6) 0.000000 1.1713(4) 0.0389(17) Uani 1 2 d S T P . .
C5 C -0.3638(6) 0.000000 0.9621(5) 0.049(2) Uani 1 2 d S T P . .
H5A H -0.362623 0.043918 1.021378 0.073 Uiso 0.5 1 calc R U P B -1
H5B H -0.396107 -0.145143 0.953667 0.073 Uiso 0.5 1 calc R U P B -1
H5C H -0.410634 0.101225 0.924289 0.073 Uiso 0.5 1 calc R U P B -1
C2D C 0.0767(6) 0.500000 0.8284(4) 0.0419(18) Uani 1 2 d S T P . .
C3D C 0.1504(9) 0.500000 0.7701(6) 0.046(2) Uani 1 2 d S T P . .
C5D C 0.3089(6) 0.500000 0.8841(5) 0.0443(19) Uani 1 2 d S T P . .
C6D C 0.2320(6) 0.500000 0.9407(5) 0.0448(18) Uani 1 2 d S T P . .
C3 C 0.2267(6) 0.000000 1.1429(5) 0.0421(18) Uani 1 2 d S T P . .
H3 H 0.293193 0.000000 1.184947 0.051 Uiso 1 2 calc R U P . .
C4D C 0.2683(6) 0.500000 0.7971(5) 0.0452(18) Uani 1 2 d S T P . .
C4 C -0.2429(6) 0.000000 0.9422(5) 0.0434(19) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1D Pd1 3.1033(3) . ?
Hg1D Pd1 3.1033(3) 1_565 ?
Hg1D C1D 2.071(7) . ?
Hg1D C1D 2.071(7) 5_567 ?
Pd1 O1 1.991(5) . ?
Pd1 O1 1.991(5) 5_557 ?
Pd1 O2 1.990(5) . ?
Pd1 O2 1.990(5) 5_557 ?
F1D C2D 1.355(8) . ?
O1 C2 1.274(8) . ?
F4D C5D 1.333(8) . ?
O2 C4 1.273(9) . ?
F3D C4D 1.320(10) . ?
F5D C6D 1.345(9) . ?
F2D C3D 1.348(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.522(9) . ?
C1D C2D 1.370(10) . ?
C1D C6D 1.391(10) . ?
C2 C3 1.383(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C4 1.516(10) . ?
C2D C3D 1.373(13) . ?
C3D C4D 1.395(13) . ?
C5D C6D 1.380(11) . ?
C5D C4D 1.393(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(11) 5_557 ?

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
Pd1 Hg1D Pd1 180.0 . 1_565 ?
C1D Hg1D Pd1 90.000(2) 5_567 . ?
C1D Hg1D Pd1 90.000(1) . 1_565 ?
C1D Hg1D Pd1 90.000(1) . . ?
C1D Hg1D Pd1 90.000(2) 5_567 1_565 ?
C1D Hg1D C1D 180.0 . 5_567 ?
Hg1D Pd1 Hg1D 180.0 . 1_545 ?
O1 Pd1 Hg1D 90.000(1) 5_557 1_545 ?
O1 Pd1 Hg1D 90.000(1) 5_557 . ?
O1 Pd1 Hg1D 90.000(1) . 1_545 ?
O1 Pd1 Hg1D 90.000(1) . . ?
O1 Pd1 O1 180.0 . 5_557 ?
O2 Pd1 Hg1D 90.000(1) 5_557 1_545 ?
O2 Pd1 Hg1D 90.000(1) 5_557 . ?
O2 Pd1 Hg1D 90.000(1) . 1_545 ?
O2 Pd1 Hg1D 90.000(1) . . ?
O2 Pd1 O1 94.84(18) 5_557 . ?
O2 Pd1 O1 94.84(18) . 5_557 ?
O2 Pd1 O1 85.16(18) . . ?
O2 Pd1 O1 85.16(18) 5_557 5_557 ?
O2 Pd1 O2 180.0 5_557 . ?
C2 O1 Pd1 122.1(4) . . ?
C4 O2 Pd1 122.5(5) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C2D C1D Hg1D 121.0(5) . . ?
C2D C1D C6D 116.9(6) . . ?
C6D C1D Hg1D 122.1(5) . . ?
O1 C2 C1 113.4(6) . . ?
O1 C2 C3 127.7(6) . . ?
C3 C2 C1 118.9(6) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
F1D C2D C1D 119.5(6) . . ?
F1D C2D C3D 118.3(7) . . ?
C1D C2D C3D 122.3(7) . . ?
F2D C3D C2D 120.9(8) . . ?
F2D C3D C4D 118.7(8) . . ?
C2D C3D C4D 120.4(8) . . ?
F4D C5D C6D 121.3(7) . . ?
F4D C5D C4D 119.4(6) . . ?
C6D C5D C4D 119.3(7) . . ?
F5D C6D C1D 119.5(7) . . ?
F5D C6D C5D 117.9(7) . . ?
C5D C6D C1D 122.6(7) . . ?
C2 C3 H3 117.1 . . ?
C2 C3 C4 125.8(6) . 5_557 ?
C4 C3 H3 117.1 5_557 . ?
F3D C4D C3D 120.7(7) . . ?
F3D C4D C5D 120.8(7) . . ?
C5D C4D C3D 118.5(7) . . ?
O2 C4 C5 114.0(7) . . ?
O2 C4 C3 127.0(7) . 5_557 ?
C3 C4 C5 118.9(6) 5_557 . ?

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
Hg1D C1D C2D F1D 0.000(3) . . . . ?
Hg1D C1D C2D C3D 180.000(3) . . . . ?
Hg1D C1D C6D F5D 0.000(3) . . . . ?
Hg1D C1D C6D C5D 180.000(3) . . . . ?
Pd1 O1 C2 C1 180.000(3) . . . . ?
Pd1 O1 C2 C3 0.000(4) . . . . ?
Pd1 O2 C4 C5 180.000(2) . . . . ?
Pd1 O2 C4 C3 0.000(4) . . . 5_557 ?
F1D C2D C3D F2D 0.000(4) . . . . ?
F1D C2D C3D C4D 180.000(3) . . . . ?
O1 C2 C3 C4 0.000(5) . . . 5_557 ?
F4D C5D C6D F5D 0.000(4) . . . . ?
F4D C5D C6D C1D 180.000(3) . . . . ?
F4D C5D C4D F3D 0.000(4) . . . . ?
F4D C5D C4D C3D 180.000(3) . . . . ?
F2D C3D C4D F3D 0.000(3) . . . . ?
F2D C3D C4D C5D 180.000(3) . . . . ?
C1 C2 C3 C4 180.000(4) . . . 5_557 ?
C1D C2D C3D F2D 180.000(2) . . . . ?
C1D C2D C3D C4D 0.000(4) . . . . ?
C2D C1D C6D F5D 180.000(2) . . . . ?
C2D C1D C6D C5D 0.000(4) . . . . ?
C2D C3D C4D F3D 180.000(4) . . . . ?
C2D C3D C4D C5D 0.000(4) . . . . ?
C6D C1D C2D F1D 180.000(2) . . . . ?
C6D C1D C2D C3D 0.000(4) . . . . ?
C6D C5D C4D F3D 180.000(3) . . . . ?
C6D C5D C4D C3D 0.000(4) . . . . ?
C4D C5D C6D F5D 180.000(2) . . . . ?
C4D C5D C6D C1D 0.000(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 4.670
_oxdiff_exptl_absorpt_empirical_full_min 0.400
####################################################################### 
# 
# 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_030-057_rav-864
_database_code_depnum_ccdc_archive 'CCDC 2345196'
loop_
_audit_author_name
_audit_author_address
'Anton Rozhkov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_audit_creation_date             2024-02-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H14 F10 Hg O4 Pt'
_chemical_formula_sum            'C22 H14 F10 Hg O4 Pt'
_chemical_formula_weight         928.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H14 F10 Hg O4 Pt'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 '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'
Pt Pt -4.5932 6.9264 '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           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.8245(3)
_cell_length_b                   6.2102(2)
_cell_length_c                   15.9199(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.276(2)
_cell_angle_gamma                90
_cell_volume                     1153.75(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4765
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.6430
_cell_measurement_theta_min      4.3330
_shelx_estimated_absorpt_T_max   0.533
_shelx_estimated_absorpt_T_min   0.327
_exptl_absorpt_coefficient_mu    23.988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6349
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.849
_diffrn_reflns_theta_min         4.340
_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            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_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  20.00   0.50    0.20    --  -47.38  74.00 131.00  176
  2  ω    -24.00  20.00   0.50    0.20    --   47.38 -74.00   3.00   88
  3  ω     23.00  51.00   0.50    0.20    --   47.38 -74.00   3.00   56
  4  ω     73.00 105.00   0.50    0.20    --   47.38  74.00 131.00   64
  5  ω    -95.00 -40.00   0.50    0.80    -- -106.00  74.00 131.00  110
  6  ω   -168.00-127.00   0.50    0.80    -- -106.00 -74.00   3.00   82
  7  ω    110.00 177.00   0.50    0.80    --  113.25  74.00 131.00  134
  8  ω     48.00  93.00   0.50    0.80    --  113.25 -74.00   3.00   90
  9  ω    -97.00 -72.00   0.50    0.20    --  -47.38 -74.00   3.00   50
 10  ω     75.00 102.00   0.50    0.20    --   47.38 125.00   0.00   54
 11  ω     74.00 119.00   0.50    0.20    --   47.38 125.00 -30.00   90
 12  ω    -64.00 -38.00   0.50    0.80    -- -106.00  61.00 120.00   52
 13  ω    -69.00 -34.00   0.50    0.80    -- -106.00  61.00 -30.00   70
 14  ω     44.00  70.00   0.50    0.80    --  113.25-125.00   0.00   52
 15  ω    121.00 178.00   0.50    0.80    --  113.25  30.00  90.00  114
 16  ω     45.00  72.00   0.50    0.80    --  113.25 -94.00-180.00   54
 17  ω     51.00 104.00   0.50    0.80    --  113.25 -94.00-150.00  106
 18  ω     75.00 103.00   0.50    0.80    --  113.25 -94.00 -90.00   56
 19  ω     42.00  67.00   0.50    0.80    --  113.25 -61.00-150.00   50
 20  ω     43.00  70.00   0.50    0.80    --  113.25 -61.00  30.00   54
 21  ω    101.00 127.00   0.50    0.80    --  113.25  45.00  90.00   52
 22  ω    148.00 175.00   0.50    0.80    --  113.25  45.00  90.00   54
 23  ω    150.00 175.00   0.50    0.80    --  113.25  30.00  30.00   50
 24  ω    123.00 149.00   0.50    0.80    --  113.25  30.00  30.00   52
 25  ω     75.00 106.00   0.50    0.80    --  113.25-125.00   0.00   62
 26  ω     46.00  71.00   0.50    0.80    --  113.25 -94.00 -90.00   50
 27  ω     45.00  70.00   0.50    0.80    --  113.25 -74.00   3.00   50
 28  ω     -5.00  21.00   0.50    0.20    --  -47.38  19.00 120.00   52
 29  ω    -12.00  28.00   0.50    0.20    --  -47.38  19.00  90.00   80
 30  ω    -24.00  22.00   0.50    0.20    --   47.38 -19.00  60.00   92
 31  ω   -158.00-129.00   0.50    0.80    -- -106.00 -15.00-150.00   58
 32  ω   -125.00 -93.00   0.50    0.80    -- -106.00 -15.00-150.00   64
 33  ω    -58.00 -33.00   0.50    0.80    -- -106.00 125.00   0.00   50
 34  ω   -163.00-137.00   0.50    0.80    -- -106.00 -61.00 -90.00   52
 35  ω   -131.00 -84.00   0.50    0.80    -- -106.00 -77.00 -60.00   94
 36  ω   -142.00 -94.00   0.50    0.80    -- -106.00 -15.00 -90.00   96
 37  ω   -141.00 -93.00   0.50    0.80    -- -106.00 -30.00-150.00   96
 38  ω   -126.00 -91.00   0.50    0.80    -- -106.00 -61.00 -90.00   70
 39  ω   -105.00 -73.00   0.50    0.80    -- -106.00 125.00   0.00   64
 40  ω   -133.00-107.00   0.50    0.80    -- -106.00 -45.00  60.00   52
 41  ω     92.00 133.00   0.50    0.80    --  113.25  77.00 150.00   82
 42  ω     48.00  74.00   0.50    0.80    --  113.25-125.00 150.00   52
 43  ω    148.00 174.00   0.50    0.80    --  113.25  77.00 120.00   52
 44  ω    105.00 137.00   0.50    0.80    --  113.25  77.00 120.00   64
 45  ω     42.00  67.00   0.50    0.80    --  113.25 -61.00  60.00   50
 46  ω     69.00  95.00   0.50    0.80    --  113.25 -77.00  90.00   52
 47  ω    135.00 170.00   0.50    0.80    --  113.25  61.00-120.00   70
 48  ω    138.00 169.00   0.50    0.80    --  113.25  77.00 150.00   62
 49  ω     65.00  91.00   0.50    0.80    --  113.25 -94.00  30.00   52
 50  ω     86.00 111.00   0.50    0.80    --  113.25-125.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0288959000
_diffrn_orient_matrix_UB_12      -0.0766633000
_diffrn_orient_matrix_UB_13      0.0860927000
_diffrn_orient_matrix_UB_21      0.0845363000
_diffrn_orient_matrix_UB_22      -0.1889518000
_diffrn_orient_matrix_UB_23      0.0000737000
_diffrn_orient_matrix_UB_31      0.0971236000
_diffrn_orient_matrix_UB_32      0.1412463000
_diffrn_orient_matrix_UB_33      0.0470103000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1233
_reflns_number_total             1336
_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 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.001
_refine_diff_density_min         -1.537
_refine_diff_density_rms         0.303
_refine_ls_extinction_coef       0.00075(8)
_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   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²+0.4526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0981
_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. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) H5A(0.5) H5B(0.5) H5C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_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
Hg1D Hg 1.000000 0.500000 0.500000 0.0189(2) Uani 1 4 d S T P . .
Pt1 Pt 1.000000 0.000000 0.500000 0.0153(2) Uani 1 4 d S T P . .
F1D F 1.0366(2) 0.500000 0.70133(17) 0.0306(6) Uani 1 2 d S T P . .
F5D F 0.7253(3) 0.500000 0.47580(19) 0.0312(7) Uani 1 2 d S T P . .
F2D F 0.8890(2) 0.500000 0.81473(17) 0.0355(7) Uani 1 2 d S T P . .
O1 O 0.8340(2) 0.000000 0.50851(18) 0.0217(6) Uani 1 2 d S T P . .
F3D F 0.6593(5) 0.500000 0.7585(4) 0.0323(12) Uani 1 2 d S T P . .
O2 O 0.9777(2) 0.000000 0.37331(18) 0.0211(6) Uani 1 2 d S T P . .
F4D F 0.5776(2) 0.500000 0.58902(19) 0.0352(6) Uani 1 2 d S T P . .
C5D C 0.6914(3) 0.500000 0.6162(3) 0.0257(9) Uani 1 2 d S T P . .
C3D C 0.8494(8) 0.500000 0.7315(6) 0.0247(15) Uani 1 2 d S T P . .
C4D C 0.7318(4) 0.500000 0.7020(3) 0.0271(9) Uani 1 2 d S T P . .
C2 C 0.7570(4) 0.000000 0.4428(3) 0.0225(10) Uani 1 2 d S T P . .
C1D C 0.8858(3) 0.500000 0.5854(3) 0.0219(8) Uani 1 2 d S T P . .
C4 C 0.8777(3) 0.000000 0.3270(2) 0.0201(8) Uani 1 2 d S T P . .
C2D C 0.9225(3) 0.500000 0.6715(3) 0.0237(8) Uani 1 2 d S T P . .
C3 C 0.7730(3) 0.000000 0.3586(3) 0.0249(9) Uani 1 2 d S T P . .
H3 H 0.705499 0.000000 0.317162 0.030 Uiso 1 2 calc R U P . .
C1 C 0.6357(4) 0.000000 0.4628(3) 0.0286(9) Uani 1 2 d S T P . .
H1A H 0.605130 -0.146973 0.458158 0.043 Uiso 0.5 1 calc R U P A -1
H1B H 0.587306 0.093507 0.422344 0.043 Uiso 0.5 1 calc R U P A -1
H1C H 0.636301 0.053466 0.520791 0.043 Uiso 0.5 1 calc R U P A -1
C6D C 0.7679(4) 0.500000 0.5597(3) 0.0236(8) Uani 1 2 d S T P . .
C5 C 0.8788(4) 0.000000 0.2336(3) 0.0281(9) Uani 1 2 d S T P . .
H5A H 0.929675 0.114291 0.219472 0.042 Uiso 0.5 1 calc R U P B -1
H5B H 0.800973 0.025346 0.203271 0.042 Uiso 0.5 1 calc R U P B -1
H5C H 0.906314 -0.139637 0.216531 0.042 Uiso 0.5 1 calc R U P B -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
Hg1D Pt1 3.10510(10) . ?
Hg1D Pt1 3.10510(10) 1_565 ?
Hg1D C1D 2.065(4) 5_766 ?
Hg1D C1D 2.065(4) . ?
Pt1 O1 1.989(3) 5_756 ?
Pt1 O1 1.989(3) . ?
Pt1 O2 1.991(3) . ?
Pt1 O2 1.991(3) 5_756 ?
F1D C2D 1.356(5) . ?
F5D C6D 1.350(5) . ?
F2D C3D 1.333(9) . ?
O1 C2 1.271(5) . ?
F3D C4D 1.339(7) . ?
O2 C4 1.289(5) . ?
F4D C5D 1.346(5) . ?
C5D C4D 1.372(7) . ?
C5D C6D 1.375(7) . ?
C3D C4D 1.394(10) . ?
C3D C2D 1.386(10) . ?
C2 C3 1.385(7) . ?
C2 C1 1.518(6) . ?
C1D C2D 1.370(6) . ?
C1D C6D 1.387(6) . ?
C4 C3 1.409(6) . ?
C4 C5 1.489(6) . ?
C3 H3 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 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
Pt1 Hg1D Pt1 180.0 . 1_565 ?
C1D Hg1D Pt1 90.0 5_766 . ?
C1D Hg1D Pt1 90.0 . . ?
C1D Hg1D Pt1 90.0 . 1_565 ?
C1D Hg1D Pt1 90.0 5_766 1_565 ?
C1D Hg1D C1D 180.0 5_766 . ?
Hg1D Pt1 Hg1D 180.0 1_545 . ?
O1 Pt1 Hg1D 90.0 . . ?
O1 Pt1 Hg1D 90.0 5_756 1_545 ?
O1 Pt1 Hg1D 90.0 . 1_545 ?
O1 Pt1 Hg1D 90.0 5_756 . ?
O1 Pt1 O1 180.0 . 5_756 ?
O1 Pt1 O2 95.63(11) 5_756 5_756 ?
O1 Pt1 O2 84.37(11) . 5_756 ?
O1 Pt1 O2 84.37(11) 5_756 . ?
O1 Pt1 O2 95.63(11) . . ?
O2 Pt1 Hg1D 90.0 . . ?
O2 Pt1 Hg1D 90.0 . 1_545 ?
O2 Pt1 Hg1D 90.0 5_756 1_545 ?
O2 Pt1 Hg1D 90.0 5_756 . ?
O2 Pt1 O2 180.0 . 5_756 ?
C2 O1 Pt1 121.9(3) . . ?
C4 O2 Pt1 122.6(3) . . ?
F4D C5D C4D 119.3(4) . . ?
F4D C5D C6D 121.2(4) . . ?
C4D C5D C6D 119.4(4) . . ?
F2D C3D C4D 120.4(7) . . ?
F2D C3D C2D 121.8(7) . . ?
C2D C3D C4D 117.8(7) . . ?
F3D C4D C5D 120.7(5) . . ?
F3D C4D C3D 119.1(5) . . ?
C5D C4D C3D 120.2(5) . . ?
O1 C2 C3 127.2(4) . . ?
O1 C2 C1 113.8(4) . . ?
C3 C2 C1 119.0(4) . . ?
C2D C1D Hg1D 121.6(3) . . ?
C2D C1D C6D 115.9(4) . . ?
C6D C1D Hg1D 122.6(3) . . ?
O2 C4 C3 125.0(4) . . ?
O2 C4 C5 114.6(4) . . ?
C3 C4 C5 120.4(3) . . ?
F1D C2D C3D 117.0(5) . . ?
F1D C2D C1D 119.1(4) . . ?
C1D C2D C3D 123.8(5) . . ?
C2 C3 C4 127.7(3) . . ?
C2 C3 H3 116.1 . . ?
C4 C3 H3 116.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F5D C6D C5D 117.9(4) . . ?
F5D C6D C1D 119.3(4) . . ?
C5D C6D C1D 122.9(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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
Hg1D C1D C2D F1D 0.000(1) . . . . ?
Hg1D C1D C2D C3D 180.000(2) . . . . ?
Hg1D C1D C6D F5D 0.000(1) . . . . ?
Hg1D C1D C6D C5D 180.000(1) . . . . ?
Pt1 O1 C2 C3 0.000(1) . . . . ?
Pt1 O1 C2 C1 180.000(1) . . . . ?
Pt1 O2 C4 C3 0.000(1) . . . . ?
Pt1 O2 C4 C5 180.000(0) . . . . ?
F2D C3D C4D F3D 0.000(2) . . . . ?
F2D C3D C4D C5D 180.000(3) . . . . ?
F2D C3D C2D F1D 0.000(3) . . . . ?
F2D C3D C2D C1D 180.000(3) . . . . ?
O1 C2 C3 C4 0.000(1) . . . . ?
O2 C4 C3 C2 0.000(1) . . . . ?
F4D C5D C4D F3D 0.000(2) . . . . ?
F4D C5D C4D C3D 180.000(2) . . . . ?
F4D C5D C6D F5D 0.000(1) . . . . ?
F4D C5D C6D C1D 180.000(1) . . . . ?
C4D C5D C6D F5D 180.000(1) . . . . ?
C4D C5D C6D C1D 0.000(2) . . . . ?
C4D C3D C2D F1D 180.000(2) . . . . ?
C4D C3D C2D C1D 0.000(2) . . . . ?
C2D C3D C4D F3D 180.000(3) . . . . ?
C2D C3D C4D C5D 0.000(3) . . . . ?
C2D C1D C6D F5D 180.000(1) . . . . ?
C2D C1D C6D C5D 0.000(1) . . . . ?
C1 C2 C3 C4 180.000(1) . . . . ?
C6D C5D C4D F3D 180.000(2) . . . . ?
C6D C5D C4D C3D 0.000(3) . . . . ?
C6D C1D C2D F1D 180.000(1) . . . . ?
C6D C1D C2D C3D 0.000(3) . . . . ?
C5 C4 C3 C2 180.000(1) . . . . ?

_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 2.415
_oxdiff_exptl_absorpt_empirical_full_min 0.426
