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

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

data_2020vkwsecl4_2b
_database_code_depnum_ccdc_archive 'CCDC 2122137'
loop_
_audit_author_name
_audit_author_address
'Victoria Greenacre'
;University of Southampton 
United Kingdom
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Se W'
_chemical_formula_sum            'Cl4 Se W'
_chemical_formula_weight         404.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         WSeCl4
_chemical_oxdiff_usercomment     'very small green crystal'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.8639(2)
_cell_length_b                   12.4149(2)
_cell_length_c                   12.1003(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.125(2)
_cell_angle_gamma                90
_cell_volume                     1242.08(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13638
_cell_measurement_temperature    120
_cell_measurement_theta_max      75.7850
_cell_measurement_theta_min      5.2510
_shelx_estimated_absorpt_T_max   0.401
_shelx_estimated_absorpt_T_min   0.401
_exptl_absorpt_coefficient_mu    55.880
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    4.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18376
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.002
_diffrn_reflns_theta_max         67.002
_diffrn_reflns_theta_min         5.296
_diffrn_ambient_temperature      120
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  27.00   0.50    4.00    --  -46.06  77.00-180.00  192
  2  ω    -37.00  27.00   0.50    4.00    --  -46.06  37.00 -90.00  128
  3  ω    -16.00  29.00   0.50    4.00    --  -46.06  19.00-120.00   90
  4  ω   -118.00 -31.00   0.50    4.00    --  -46.06 -57.00  30.00  174
  5  ω    -37.00  27.00   0.50    4.00    --  -46.06  37.00 150.00  128
  6  ω     23.00  94.00   0.50    4.00    --   46.06-125.00  60.00  142
  7  ω     29.00 125.00   0.50    8.00    --  101.75 -77.00 -60.00  192
  8  ω     29.00  76.00   0.50    8.00    --  101.75 -61.00  90.00   94
  9  ω     29.00 106.00   0.50    8.00    --  101.75 -94.00  60.00  154
 10  ω     30.00 174.00   0.50    8.00    --  101.75   0.00  60.00  288
 11  ω     29.00  76.00   0.50    8.00    --  101.75 -61.00   0.00   94
 12  ω     82.00 175.00   0.50    8.00    --  101.75 125.00 -60.00  186
 13  ω     29.00 106.00   0.50    8.00    --  101.75 -94.00 -60.00  154
 14  ω     29.00  76.00   0.50    8.00    --  101.75 -61.00-150.00   94
 15  ω     29.00 106.00   0.50    8.00    --  101.75 -99.00 106.12  154
 16  ω     29.00  76.00   0.50    8.00    --  101.75 -61.00  30.00   94
 17  ω     29.00 112.00   0.50    8.00    --  101.75-125.00-150.00  166
 18  ω     30.00 174.00   0.50    8.00    --  101.75   0.00 -90.00  288
 19  ω     29.00 106.00   0.50    8.00    --  101.75 -94.00-150.00  154
 20  ω     89.00 174.00   0.50    8.00    --  101.75  45.00   0.00  170
 21  ω    -70.00 -30.00   0.50    8.00    -- -103.00  61.00 -90.00   80
 22  ω    -70.00 -30.00   0.50    8.00    -- -103.00  61.00 -60.00   80
 23  ω   -174.00 -90.00   0.50    8.00    -- -103.00 -49.00-159.25  168
 24  ω   -174.00 -90.00   0.50    8.00    -- -103.00 -30.00 -60.00  168
 25  ω   -174.00 -90.00   0.50    8.00    -- -103.00 -45.00 -30.00  168
 26  ω   -118.00 -33.00   0.50    4.00    --  -46.06 -46.00  96.78  170
 27  ω     24.00 119.00   0.50    4.00    --   46.06  77.00 -60.00  190
 28  ω     24.00 119.00   0.50    4.00    --   46.06  77.00-150.00  190
 29  ω     24.00 119.00   0.50    4.00    --   46.06  77.00   0.00  190
 30  ω     24.00 119.00   0.50    4.00    --   46.06  77.00 120.00  190
 31  ω    108.00 174.00   0.50    8.00    --  101.75   0.00 120.00  132
 32  ω   -174.00 -86.00   0.50    8.00    -- -103.00 -61.00 153.13  176
 33  ω   -174.00 -78.00   0.50    8.00    -- -103.00 -81.00 -94.75  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0579774000
_diffrn_orient_matrix_UB_12      0.0071433000
_diffrn_orient_matrix_UB_13      0.1360845000
_diffrn_orient_matrix_UB_21      0.1144670000
_diffrn_orient_matrix_UB_22      -0.0960364000
_diffrn_orient_matrix_UB_23      0.0105429000
_diffrn_orient_matrix_UB_31      0.1351741000
_diffrn_orient_matrix_UB_32      0.0782022000
_diffrn_orient_matrix_UB_33      0.0005516000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2069
_reflns_number_total             2207
_reflns_odcompleteness_completeness 99.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0162
_refine_ls_restrained_S_all      1.017
_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)+(0.0259P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0398
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
W2 W 0.62837(2) 0.86244(2) 0.57196(2) 0.01076(7) Uani 1 1 d . . . . .
W1 W 0.29484(2) 0.59346(2) 0.65841(2) 0.01108(6) Uani 1 1 d . . . . .
Se1 Se 0.23976(5) 0.44775(3) 0.74179(3) 0.01694(10) Uani 1 1 d . . . . .
Se2 Se 0.75296(5) 0.78567(3) 0.74624(3) 0.01634(10) Uani 1 1 d . . . . .
Cl3 Cl 0.53720(10) 0.54714(7) 0.64322(7) 0.01512(18) Uani 1 1 d . . . . .
Cl5 Cl 0.36473(10) 0.80563(6) 0.54246(7) 0.01358(18) Uani 1 1 d . . . . .
Cl7 Cl 0.83597(10) 0.95397(7) 0.54650(7) 0.01548(18) Uani 1 1 d . . . . .
Cl6 Cl 0.55214(10) 1.02614(7) 0.64268(7) 0.01354(17) Uani 1 1 d . . . . .
Cl8 Cl 0.64284(10) 0.73069(7) 0.44621(7) 0.01581(18) Uani 1 1 d . . . . .
Cl2 Cl 0.43905(11) 0.69382(7) 0.82284(7) 0.01536(18) Uani 1 1 d . . . . .
Cl4 Cl 0.17410(11) 0.55425(7) 0.45966(7) 0.01712(19) Uani 1 1 d . . . . .
Cl1 Cl 0.07405(11) 0.70047(7) 0.63800(8) 0.01739(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W2 Se2 2.2128(4) . ?
W2 Cl5 2.3419(8) . ?
W2 Cl7 2.2762(9) . ?
W2 Cl6 2.3949(8) . ?
W2 Cl8 2.2689(8) . ?
W1 Se1 2.2099(4) . ?
W1 Cl3 2.2944(9) . ?
W1 Cl2 2.3048(8) . ?
W1 Cl4 2.3045(8) . ?
W1 Cl1 2.3038(9) . ?

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
Se2 W2 Cl5 98.24(2) . . ?
Se2 W2 Cl7 101.18(2) . . ?
Se2 W2 Cl6 97.65(2) . . ?
Se2 W2 Cl8 101.49(2) . . ?
Cl5 W2 Cl6 85.15(3) . . ?
Cl7 W2 Cl5 160.17(3) . . ?
Cl7 W2 Cl6 88.32(3) . . ?
Cl8 W2 Cl5 88.58(3) . . ?
Cl8 W2 Cl7 91.45(3) . . ?
Cl8 W2 Cl6 160.52(3) . . ?
Se1 W1 Cl3 101.46(2) . . ?
Se1 W1 Cl2 101.15(2) . . ?
Se1 W1 Cl4 101.98(2) . . ?
Se1 W1 Cl1 101.66(3) . . ?
Cl3 W1 Cl2 87.74(3) . . ?
Cl3 W1 Cl4 87.68(3) . . ?
Cl3 W1 Cl1 156.88(3) . . ?
Cl4 W1 Cl2 156.87(3) . . ?
Cl1 W1 Cl2 88.06(3) . . ?
Cl1 W1 Cl4 87.30(3) . . ?

_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 6.604
_oxdiff_exptl_absorpt_empirical_full_min 0.477
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_vg9177-95_2a
_database_code_depnum_ccdc_archive 'CCDC 2122140'
loop_
_audit_author_name
_audit_author_address
'Victoria Greenacre'
;University of Southampton 
United Kingdom
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-05-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H3 Cl4 N Se W'
_chemical_formula_sum            'C2 H3 Cl4 N Se W'
_chemical_formula_weight         445.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'W Se Cl4 C2 N H3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   5.8784(2)
_cell_length_b                   7.8378(4)
_cell_length_c                   14.8140(6)
_cell_angle_alpha                90
_cell_angle_beta                 88.834(3)
_cell_angle_gamma                90
_cell_volume                     682.39(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6299
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.8000
_cell_measurement_theta_min      2.7360
_shelx_estimated_absorpt_T_max   0.648
_shelx_estimated_absorpt_T_min   0.200
_exptl_absorpt_coefficient_mu    11.860
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17488
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.695
_diffrn_reflns_theta_min         2.750
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00  23.00   0.50    0.55    --   -9.30 -60.00-150.00  244
  2  ω    -41.00  80.00   0.50    0.55    --   -9.30  57.00 -60.00  242
  3  ω    -99.00  26.00   0.50    0.55    --   -9.30 -38.00 -30.00  250
  4  ω    -41.00   6.00   0.50    0.55    --   -9.30  57.00  90.00   94
  5  ω    -61.00 -35.00   0.50    0.55    --    5.00 -60.00  90.00   52
  6  ω    -32.00  -1.00   0.50    0.55    --   -9.10 -57.00  90.00   62
  7  ω    -79.00 -38.00   0.50    0.55    --   -9.10 -57.00  90.00   82
  8  ω    -44.00  80.00   0.50    0.55    --   -9.10  38.00  60.00  248
  9  ω    -44.00  80.00   0.50    0.55    --   -9.10  38.00-180.00  248
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0149397000
_diffrn_orient_matrix_UB_12      0.0135376000
_diffrn_orient_matrix_UB_13      -0.0471110000
_diffrn_orient_matrix_UB_21      -0.0061072000
_diffrn_orient_matrix_UB_22      -0.0892608000
_diffrn_orient_matrix_UB_23      -0.0074408000
_diffrn_orient_matrix_UB_31      -0.1195506000
_diffrn_orient_matrix_UB_32      0.0062410000
_diffrn_orient_matrix_UB_33      -0.0045422000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1646
_reflns_number_total             1882
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.539
_refine_diff_density_min         -3.229
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.059
_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)+(0.0665P)²+2.5737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1089
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H2C(0.5)
3.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_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
W1 W 0.41484(5) 0.750000 0.70115(2) 0.03260(15) Uani 1 2 d S T P . .
Se1 Se 0.64901(15) 0.750000 0.81781(6) 0.0457(3) Uani 1 2 d S T P . .
Cl1 Cl 0.5970(2) 0.5397(3) 0.61587(10) 0.0410(4) Uani 1 1 d . . . . .
Cl2 Cl 0.1555(3) 0.5463(2) 0.75162(10) 0.0392(4) Uani 1 1 d . . . . .
N1 N 0.1791(12) 0.750000 0.5766(5) 0.040(2) Uani 1 2 d S T P . .
C1 C 0.0632(13) 0.750000 0.5149(6) 0.0341(19) Uani 1 2 d S T P . .
C2 C -0.0793(15) 0.750000 0.4370(6) 0.039(2) Uani 1 2 d S T P . .
H2A H -0.109141 0.867862 0.418593 0.058 Uiso 0.5 1 calc R U P A -1
H2B H -0.223578 0.693049 0.451990 0.058 Uiso 0.5 1 calc R U P A -1
H2C H -0.002145 0.689089 0.387367 0.058 Uiso 0.5 1 calc R U 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
W1 Se1 2.2312(9) . ?
W1 Cl1 2.3248(17) 4_575 ?
W1 Cl1 2.3248(17) . ?
W1 Cl2 2.3208(17) 4_575 ?
W1 Cl2 2.3208(17) . ?
W1 N1 2.330(7) . ?
N1 C1 1.151(12) . ?
C1 C2 1.440(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 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
Se1 W1 Cl1 97.83(4) . . ?
Se1 W1 Cl1 97.83(4) . 4_575 ?
Se1 W1 Cl2 99.32(4) . . ?
Se1 W1 Cl2 99.32(4) . 4_575 ?
Se1 W1 N1 178.40(18) . . ?
Cl1 W1 Cl1 90.30(9) . 4_575 ?
Cl1 W1 N1 81.05(13) 4_575 . ?
Cl1 W1 N1 81.05(13) . . ?
Cl2 W1 Cl1 162.78(6) . 4_575 ?
Cl2 W1 Cl1 162.78(6) 4_575 . ?
Cl2 W1 Cl1 88.83(6) . . ?
Cl2 W1 Cl1 88.83(6) 4_575 4_575 ?
Cl2 W1 Cl2 86.95(9) 4_575 . ?
Cl2 W1 N1 81.83(14) . . ?
Cl2 W1 N1 81.83(14) 4_575 . ?
C1 N1 W1 179.8(7) . . ?
N1 C1 C2 179.3(9) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 106 electrons were 
found in a volume of 252Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.25[C6H6] per Unit Cell 
which account for 105 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.289 -0.456 0.000 252.1 106.0 '2.5 C6H6'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.579
_oxdiff_exptl_absorpt_empirical_full_min 0.467

# start Validation Reply Form
_vrf_PLAT250_vg9177-95_2a        
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.9 Note  
RESPONSE: The crystal has large voids with badly disordered solvent molecules 
running through it, causing a slight elongation of the thermal elispoids. 
The disordered solvent has been masked.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_vg9177-88a4
_database_code_depnum_ccdc_archive 'CCDC 2122139'
loop_
_audit_author_name
_audit_author_address
'Victoria Greenacre'
;University of Southampton 
United Kingdom
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-04-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H7 Cl4 N O Se W, C6 H6'
_chemical_formula_sum            'C9 H13 Cl4 N O Se W'
_chemical_formula_weight         555.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'W Se Cl4 C9 H13 N O'
_chemical_oxdiff_usercomment     'dusky/dirty purple crystals '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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                   18.8765(10)
_cell_length_b                   7.3681(3)
_cell_length_c                   22.8710(13)
_cell_angle_alpha                90
_cell_angle_beta                 104.559(6)
_cell_angle_gamma                90
_cell_volume                     3078.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6342
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.8960
_cell_measurement_theta_min      1.8560
_shelx_estimated_absorpt_T_max   0.543
_shelx_estimated_absorpt_T_min   0.457
_exptl_absorpt_coefficient_mu    10.546
_exptl_absorpt_correction_T_max  0.71760
_exptl_absorpt_correction_T_min  0.70917
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 5 0.0449
1 0 -5 0.0224
-5 -2 0 0.0588
5 2 0 0.0408
1 -5 1 0.0311
-2 5 2 0.0464
1 0 0 0.0113
-1 0 0 0.0544

_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.066
_exptl_crystal_size_rad          0.043
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
-0.9848 0.0030 5.0027 -0.0126 -0.0217 0.1530
0.9848 -0.0030 -5.0027 0.0126 0.0217 -0.1530
-5.0140 -1.9981 0.0261 0.0626 0.2630 0.0412
5.0140 1.9981 -0.0261 -0.0626 -0.2630 -0.0412
0.9678 -5.0030 1.0245 -0.2962 0.3789 0.0634
-1.9587 5.0050 1.9784 0.3018 -0.3840 0.0304
1.0000 -0.0006 -0.0030 -0.0329 -0.0200 -0.0051
-1.0000 0.0006 0.0030 0.0329 0.0200 0.0051

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20205
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.692
_diffrn_reflns_theta_min         2.229
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  72.00   0.50    3.50    --  -16.90  60.00 -60.00  252
  2  ω    -54.00  72.00   0.50    3.50    --  -16.90  60.00   0.00  252
  3  ω    -54.00  72.00   0.50    3.50    --  -16.90  60.00 -90.00  252
  4  ω    -54.00  72.00   0.50    3.50    --  -16.90  60.00  60.00  252
  5  ω    -60.00  -4.00   0.50    3.50    --  -16.90 -38.00 150.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0328513000
_diffrn_orient_matrix_UB_12      0.0510031000
_diffrn_orient_matrix_UB_13      -0.0090210000
_diffrn_orient_matrix_UB_21      -0.0200836000
_diffrn_orient_matrix_UB_22      -0.0813131000
_diffrn_orient_matrix_UB_23      -0.0082465000
_diffrn_orient_matrix_UB_31      -0.0050413000
_diffrn_orient_matrix_UB_32      -0.0075916000
_diffrn_orient_matrix_UB_33      0.0296043000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3300
_reflns_number_total             3969
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.890
_refine_diff_density_min         -5.022
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3969
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.046
_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)+(0.0323P)²+34.6107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0931
_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. Restrained distances
 O1-C1 \\sim O1A-C1A
 with sigma of 0.02
 N1-C1 \\sim N1-C1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(O1A)
Uanis(C1) = Uanis(C1A)
Uanis(Cl1) = Uanis(Cl1A)
Uanis(Cl4) = Uanis(Cl4A)
Uanis(Cl3) = Uanis(Cl3A)
Uanis(Se1) = Uanis(Se1A)
Uanis(Cl2) = Uanis(Cl2A)
Uanis(W1) = Uanis(W1A)
4. Rigid body (RIGU) restrains
 W1A, Se1A, Cl1A, Cl2A, Cl3A, Cl4A, O1A, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: W1(0.95) Se1(0.95) Cl1(0.95) Cl2(0.95) Cl3(0.95) Cl4(0.95)
 O1(0.95) C1(0.95) H1(0.95) W1A(0.05) Se1A(0.05) Cl1A(0.05) Cl2A(0.05)
 Cl3A(0.05) Cl4A(0.05) O1A(0.05) C1A(0.05) H1A(0.05)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C1A(H1A), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
6.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_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
N1 N 0.4091(3) 0.5029(7) 0.5938(2) 0.0203(11) Uani 1 1 d D . . . .
W1 W 0.64083(2) 0.52907(3) 0.68452(2) 0.01326(8) Uani 0.95 1 d . . P A 1
Se1 Se 0.75184(3) 0.53088(9) 0.74991(3) 0.02004(15) Uani 0.95 1 d . . P A 1
Cl1 Cl 0.66213(8) 0.7439(2) 0.61624(7) 0.0194(3) Uani 0.95 1 d . . P A 1
Cl2 Cl 0.66175(9) 0.2995(2) 0.62114(7) 0.0210(3) Uani 0.95 1 d . . P A 1
Cl3 Cl 0.58948(8) 0.3151(2) 0.73752(7) 0.0191(3) Uani 0.95 1 d . . P A 1
Cl4 Cl 0.59013(8) 0.7598(2) 0.73199(7) 0.0180(3) Uani 0.95 1 d . . P A 1
O1 O 0.5324(2) 0.5207(6) 0.6231(2) 0.0188(9) Uani 0.95 1 d D . P A 1
C1 C 0.4697(4) 0.5388(12) 0.6343(4) 0.0204(14) Uani 0.95 1 d D . P A 1
H1 H 0.467272 0.578658 0.672351 0.025 Uiso 0.95 1 calc R U P A 1
C2 C 0.4080(4) 0.4409(9) 0.5331(3) 0.0251(14) Uani 1 1 d . . . B 1
H2A H 0.376931 0.336247 0.523430 0.038 Uiso 1 1 calc R U . B 1
H2B H 0.456721 0.409636 0.531238 0.038 Uiso 1 1 calc R U . B 1
H2C H 0.389517 0.535957 0.504645 0.038 Uiso 1 1 calc R U . B 1
C3 C 0.3381(3) 0.5327(9) 0.6072(3) 0.0240(13) Uani 1 1 d . . . C 1
H3A H 0.312022 0.626471 0.581423 0.036 Uiso 1 1 calc R U . C 1
H3B H 0.345515 0.568716 0.648673 0.036 Uiso 1 1 calc R U . C 1
H3C H 0.310116 0.422413 0.600375 0.036 Uiso 1 1 calc R U . C 1
W1A W 0.6407(2) 0.4028(7) 0.6847(2) 0.01326(8) Uani 0.05 1 d . . P A 2
Se1A Se 0.7522(6) 0.3995(19) 0.7509(6) 0.02004(15) Uani 0.05 1 d . . P A 2
Cl1A Cl 0.6630(15) 0.619(4) 0.6169(13) 0.0194(3) Uani 0.05 1 d . . P A 2
Cl2A Cl 0.6628(16) 0.179(4) 0.6204(13) 0.0210(3) Uani 0.05 1 d . . P A 2
Cl3A Cl 0.5903(15) 0.182(4) 0.7348(13) 0.0191(3) Uani 0.05 1 d . . P A 2
Cl4A Cl 0.5905(15) 0.617(4) 0.7338(13) 0.0180(3) Uani 0.05 1 d . . P A 2
O1A O 0.533(4) 0.415(13) 0.620(4) 0.0188(9) Uani 0.05 1 d D . P A 2
C1A C 0.477(3) 0.50(3) 0.626(7) 0.0204(14) Uani 0.05 1 d D . P A 2
H1A H 0.486425 0.582961 0.658558 0.025 Uiso 0.05 1 calc R U P A 2
C4 C 0.4646(4) 0.9700(9) 0.5879(3) 0.0287(15) Uani 1 1 d . . . . .
H4 H 0.515129 0.956050 0.596594 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4219(4) 0.9321(9) 0.5307(3) 0.0266(14) Uani 1 1 d . . . . .
H5 H 0.444281 0.892446 0.501079 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3472(4) 0.9517(9) 0.5165(3) 0.0263(14) Uani 1 1 d . . . . .
H6 H 0.319397 0.926407 0.477639 0.032 Uiso 1 1 calc R U . . .
C7 C 0.3135(4) 1.0094(9) 0.5605(3) 0.0265(14) Uani 1 1 d . . . . .
H7 H 0.262949 1.022989 0.551216 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3553(4) 1.0469(8) 0.6185(3) 0.0261(14) Uani 1 1 d . . . . .
H8 H 0.332523 1.083735 0.648141 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4313(4) 1.0293(9) 0.6324(3) 0.0268(14) Uani 1 1 d . . . . .
H9 H 0.459494 1.056894 0.670880 0.032 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
N1 C1 1.306(8) . ?
N1 C2 1.457(8) . ?
N1 C3 1.465(8) . ?
N1 C1A 1.31(2) . ?
W1 Se1 2.2478(7) . ?
W1 Cl1 2.3283(15) . ?
W1 Cl2 2.3252(15) . ?
W1 Cl3 2.3422(14) . ?
W1 Cl4 2.3466(14) . ?
W1 O1 2.173(4) . ?
O1 C1 1.279(9) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
W1A Se1A 2.263(12) . ?
W1A Cl1A 2.33(3) . ?
W1A Cl2A 2.31(3) . ?
W1A Cl3A 2.33(3) . ?
W1A Cl4A 2.27(3) . ?
W1A O1A 2.20(8) . ?
O1A C1A 1.28(2) . ?
C1A H1A 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.382(10) . ?
C4 C9 1.394(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(10) . ?
C9 H9 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 122.7(6) . . ?
C1 N1 C3 120.4(6) . . ?
C2 N1 C3 116.8(5) . . ?
Se1 W1 Cl1 98.79(4) . . ?
Se1 W1 Cl2 98.22(4) . . ?
Se1 W1 Cl3 95.60(4) . . ?
Se1 W1 Cl4 96.22(4) . . ?
Cl1 W1 Cl3 165.57(6) . . ?
Cl1 W1 Cl4 88.69(5) . . ?
Cl2 W1 Cl1 89.50(6) . . ?
Cl2 W1 Cl3 89.44(6) . . ?
Cl2 W1 Cl4 165.56(6) . . ?
Cl3 W1 Cl4 88.75(5) . . ?
O1 W1 Se1 178.14(12) . . ?
O1 W1 Cl1 83.06(12) . . ?
O1 W1 Cl2 81.74(13) . . ?
O1 W1 Cl3 82.55(12) . . ?
O1 W1 Cl4 83.82(13) . . ?
C1 O1 W1 129.5(4) . . ?
N1 C1 H1 119.1 . . ?
O1 C1 N1 121.8(7) . . ?
O1 C1 H1 119.1 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Se1A W1A Cl1A 99.1(8) . . ?
Se1A W1A Cl2A 97.5(8) . . ?
Se1A W1A Cl3A 95.1(8) . . ?
Se1A W1A Cl4A 96.3(8) . . ?
Cl2A W1A Cl1A 88.4(11) . . ?
Cl2A W1A Cl3A 88.7(11) . . ?
Cl3A W1A Cl1A 165.7(10) . . ?
Cl4A W1A Cl1A 91.3(11) . . ?
Cl4A W1A Cl2A 166.0(10) . . ?
Cl4A W1A Cl3A 88.2(10) . . ?
O1A W1A Se1A 178(3) . . ?
O1A W1A Cl1A 79(3) . . ?
O1A W1A Cl2A 83(2) . . ?
O1A W1A Cl3A 86(3) . . ?
O1A W1A Cl4A 83(2) . . ?
C1A O1A W1A 127(6) . . ?
N1 C1A H1A 114.5 . . ?
O1A C1A N1 131(8) . . ?
O1A C1A H1A 114.5 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C9 119.5(6) . . ?
C9 C4 H4 120.3 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.5(6) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.5(6) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(6) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(6) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C8 119.3(7) . . ?
C4 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 O1 C1 N1 -169.4(6) . . . . ?
C2 N1 C1 O1 -0.4(13) . . . . ?
C3 N1 C1 O1 -177.3(7) . . . . ?
W1A O1A C1A N1 -171(16) . . . . ?
C4 C5 C6 C7 -0.5(10) . . . . ?
C5 C4 C9 C8 0.9(10) . . . . ?
C5 C6 C7 C8 0.0(10) . . . . ?
C6 C7 C8 C9 1.0(10) . . . . ?
C7 C8 C9 C4 -1.4(10) . . . . ?
C9 C4 C5 C6 0.1(10) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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 2.696
_oxdiff_exptl_absorpt_empirical_full_min 0.264

# start Validation Reply Form
_vrf_PLAT974_vg9177-88a4         
;
PROBLEM: Check Calcd Negative Resid. Density on       W1A      -5.22 eA-3  
RESPONSE: Crystal contained a disordered metal centre. Some of
the disorder is modelled as a 5% occupied component however there is still
some residual electron density not accounted for. No attempt was made to
model a third component.
;
_vrf_PLAT971_vg9177-88a4         
;
PROBLEM: Check Calcd Resid. Dens.  0.99A   From W1              3.10 eA-3  
RESPONSE: Crystal contained a disordered metal centre. Some of
the disorder is modelled as a 5% occupied component however there is still
some residual electron density not accounted for. No attempt was made to
model a third component.
;
# end Validation Reply Form

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_vg9247-12_1
_database_code_depnum_ccdc_archive 'CCDC 2122143'
loop_
_audit_author_name
_audit_author_address
'Victoria Greenacre'
;University of Southampton 
United Kingdom
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-08-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H6 Cl8 Se3 W2'
_chemical_formula_sum            'C2 H6 Cl8 Se3 W2'
_chemical_formula_weight         918.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'W2 Se2 Cl8 C2 H6 '
_chemical_oxdiff_usercomment     'Dark block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.6025(2)
_cell_length_b                   10.2899(5)
_cell_length_c                   12.2583(6)
_cell_angle_alpha                89.211(4)
_cell_angle_beta                 85.388(3)
_cell_angle_gamma                81.076(3)
_cell_volume                     820.07(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4096
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      30.5380
_cell_measurement_theta_min      3.7060
_shelx_estimated_absorpt_T_max   0.559
_shelx_estimated_absorpt_T_min   0.218
_exptl_absorpt_coefficient_mu    21.945
_exptl_absorpt_correction_T_max  0.03162
_exptl_absorpt_correction_T_min  0.01249
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.719
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9411
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         3.133
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -72.00   1.00    1.45    --  -16.00 -57.00 150.00   32
  2  ω    -71.00  -4.00   1.00    1.45    --  -16.00 -57.00 150.00   67
  3  ω    -63.00  10.00   1.00    1.45    --  -16.00 -60.00 -60.00   73
  4  ω    -81.00   2.00   1.00    1.45    --  -16.00 -60.00  90.00   83
  5  ω    -76.00  12.00   1.00    1.45    --  -16.00 -60.00-120.00   88
  6  ω    -53.00  17.00   1.00    1.45    --  -16.00  19.00 120.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0067807000
_diffrn_orient_matrix_UB_12      -0.0429831000
_diffrn_orient_matrix_UB_13      -0.0438487000
_diffrn_orient_matrix_UB_21      -0.0231145000
_diffrn_orient_matrix_UB_22      -0.0492105000
_diffrn_orient_matrix_UB_23      0.0380343000
_diffrn_orient_matrix_UB_31      -0.1063962000
_diffrn_orient_matrix_UB_32      0.0244857000
_diffrn_orient_matrix_UB_33      -0.0007528000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3487
_reflns_number_total             4223
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.420
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.259
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         4223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.011
_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)+(0.0275P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0786
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_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
W1 W 0.17387(4) 0.52236(3) 0.79921(2) 0.02845(9) Uani 1 1 d . . . . .
W2 W 0.46716(4) -0.00458(3) 0.77420(2) 0.02892(9) Uani 1 1 d . . . . .
Se1 Se 0.09500(12) 0.71187(8) 0.89152(7) 0.03515(19) Uani 1 1 d . . . . .
Se2 Se 0.28362(11) 0.26358(8) 0.68072(6) 0.02914(17) Uani 1 1 d . . . . .
Se3 Se 0.58721(12) -0.19481(8) 0.85179(7) 0.0374(2) Uani 1 1 d . . . . .
Cl1 Cl 0.3527(3) 0.40074(19) 0.92776(15) 0.0331(4) Uani 1 1 d . . . . .
Cl2 Cl 0.4832(3) 0.5533(2) 0.70836(15) 0.0343(4) Uani 1 1 d . . . . .
Cl3 Cl -0.1079(3) 0.4238(2) 0.85042(15) 0.0341(4) Uani 1 1 d . . . . .
Cl4 Cl 0.0228(3) 0.5850(2) 0.63729(15) 0.0370(4) Uani 1 1 d . . . . .
Cl5 Cl 0.2254(3) -0.07607(19) 0.67262(15) 0.0345(4) Uani 1 1 d . . . . .
Cl6 Cl 0.6794(3) -0.0090(2) 0.61445(15) 0.0362(4) Uani 1 1 d . . . . .
Cl7 Cl 0.6712(3) 0.12776(19) 0.84827(15) 0.0344(4) Uani 1 1 d . . . . .
Cl8 Cl 0.2042(3) 0.0724(2) 0.90318(15) 0.0348(4) Uani 1 1 d . . . . .
C1 C 0.4343(12) 0.3018(9) 0.5447(6) 0.0388(19) Uani 1 1 d . . . . .
H1A H 0.369663 0.383204 0.515043 0.058 Uiso 1 1 calc R U . . .
H1B H 0.434583 0.232118 0.493368 0.058 Uiso 1 1 calc R U . . .
H1C H 0.573321 0.308978 0.558306 0.058 Uiso 1 1 calc R U . . .
C2 C 0.0305(12) 0.2374(9) 0.6199(6) 0.0377(19) Uani 1 1 d . . . . .
H2A H -0.055205 0.199528 0.674632 0.057 Uiso 1 1 calc R U . . .
H2B H 0.062013 0.179221 0.558275 0.057 Uiso 1 1 calc R U . . .
H2C H -0.040586 0.320495 0.596850 0.057 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
W1 Se1 2.2373(8) . ?
W1 Se2 3.0107(8) . ?
W1 Cl1 2.2869(18) . ?
W1 Cl2 2.3108(19) . ?
W1 Cl3 2.2945(19) . ?
W1 Cl4 2.3312(19) . ?
W2 Se2 3.0813(8) . ?
W2 Se3 2.2255(9) . ?
W2 Cl5 2.3129(18) . ?
W2 Cl6 2.3113(19) . ?
W2 Cl7 2.3007(18) . ?
W2 Cl8 2.3040(18) . ?
Se2 C1 1.940(8) . ?
Se2 C2 1.941(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 W1 Se2 178.42(3) . . ?
Se1 W1 Cl1 98.42(5) . . ?
Se1 W1 Cl2 100.07(5) . . ?
Se1 W1 Cl3 100.94(5) . . ?
Se1 W1 Cl4 99.64(6) . . ?
Cl1 W1 Se2 80.03(5) . . ?
Cl1 W1 Cl2 88.92(7) . . ?
Cl1 W1 Cl3 89.68(7) . . ?
Cl1 W1 Cl4 161.91(7) . . ?
Cl2 W1 Se2 80.29(5) . . ?
Cl2 W1 Cl4 87.04(7) . . ?
Cl3 W1 Se2 78.75(5) . . ?
Cl3 W1 Cl2 158.92(7) . . ?
Cl3 W1 Cl4 87.79(7) . . ?
Cl4 W1 Se2 81.91(5) . . ?
Se3 W2 Se2 176.28(3) . . ?
Se3 W2 Cl5 98.86(6) . . ?
Se3 W2 Cl6 101.89(6) . . ?
Se3 W2 Cl7 99.23(5) . . ?
Se3 W2 Cl8 99.67(6) . . ?
Cl5 W2 Se2 81.78(5) . . ?
Cl6 W2 Se2 81.79(5) . . ?
Cl6 W2 Cl5 87.67(7) . . ?
Cl7 W2 Se2 80.21(5) . . ?
Cl7 W2 Cl5 161.90(7) . . ?
Cl7 W2 Cl6 87.98(7) . . ?
Cl7 W2 Cl8 89.38(7) . . ?
Cl8 W2 Se2 76.66(5) . . ?
Cl8 W2 Cl5 88.23(7) . . ?
Cl8 W2 Cl6 158.42(7) . . ?
W1 Se2 W2 127.83(3) . . ?
C1 Se2 W1 105.6(2) . . ?
C1 Se2 W2 111.0(3) . . ?
C1 Se2 C2 97.7(3) . . ?
C2 Se2 W1 104.2(3) . . ?
C2 Se2 W2 106.3(3) . . ?
Se2 C1 H1A 109.5 . . ?
Se2 C1 H1B 109.5 . . ?
Se2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Se2 C2 H2A 109.5 . . ?
Se2 C2 H2B 109.5 . . ?
Se2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_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 2.820
_oxdiff_exptl_absorpt_empirical_full_min 0.430

# start Validation Reply Form
_vrf_PLAT971_vg9247-12_1         
;
PROBLEM: Check Calcd Resid. Dens.  0.90A   From W1              2.55 eA-3  
RESPONSE: Additional electron density is attributed to the heavy tunsten
atom
;
_vrf_PLAT973_vg9247-12_1         
;
PROBLEM: Check Calcd Positive Resid. Density on        W2       1.90 eA-3  
RESPONSE: Additional electron density is attributed to the heavy tunsten
atom
;
# end Validation Reply Form
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_vg9247-07_1_a
_database_code_depnum_ccdc_archive 'CCDC 2122142'
loop_
_audit_author_name
_audit_author_address
'Victoria Greenacre'
;University of Southampton 
United Kingdom
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-05-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H8 Cl8 O2 Se2 W2'
_chemical_formula_sum            'C4 H8 Cl8 O2 Se2 W2'
_chemical_formula_weight         897.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         W2Se2Cl8O2C4H8
_chemical_oxdiff_usercomment     'black /too dark to tell colour'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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                   22.1170(4)
_cell_length_b                   6.51400(10)
_cell_length_c                   11.5767(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.841(2)
_cell_angle_gamma                90
_cell_volume                     1667.68(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12056
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.5900
_cell_measurement_theta_min      3.2220
_shelx_estimated_absorpt_T_max   0.511
_shelx_estimated_absorpt_T_min   0.274
_exptl_absorpt_coefficient_mu    19.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17262
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         1.842
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_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    -98.00  23.00   0.50    0.50    --   -9.10 -60.00   0.00  242
  2  ω    -98.00  23.00   0.50    0.50    --   -9.10 -60.00 120.00  242
  3  ω    -98.00  80.00   0.50    0.50    --   -9.10   0.00 -30.00  356
  4  ω    -41.00  54.00   0.50    0.50    --   -9.10  60.00 -30.00  190
  5  ω    -40.00  80.00   0.50    0.50    --   -9.10  57.00  90.00  240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0305952000
_diffrn_orient_matrix_UB_12      -0.0099330000
_diffrn_orient_matrix_UB_13      -0.0184609000
_diffrn_orient_matrix_UB_21      -0.0096315000
_diffrn_orient_matrix_UB_22      0.0369987000
_diffrn_orient_matrix_UB_23      0.0543468000
_diffrn_orient_matrix_UB_31      0.0005161000
_diffrn_orient_matrix_UB_32      0.1018889000
_diffrn_orient_matrix_UB_33      -0.0214840000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2022
_reflns_number_total             2152
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.768
_refine_diff_density_min         -1.891
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         2152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      1.071
_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)+(0.0176P)²+3.8042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0494
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
;
_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
W1 W 0.64646(2) 0.30313(2) 0.60970(2) 0.00658(6) Uani 1 1 d . . . . .
Se1 Se 0.72613(2) 0.18808(5) 0.71042(3) 0.01242(9) Uani 1 1 d . . . . .
Cl1 Cl 0.61597(4) 0.55754(12) 0.73558(7) 0.01106(16) Uani 1 1 d . . . . .
Cl2 Cl 0.57240(4) 0.09189(12) 0.68683(7) 0.01108(16) Uani 1 1 d . . . . .
Cl3 Cl 0.65072(4) 0.08679(12) 0.45226(7) 0.01041(16) Uani 1 1 d . . . . .
Cl4 Cl 0.69413(4) 0.55474(12) 0.50420(7) 0.01054(16) Uani 1 1 d . . . . .
O1 O 0.56089(11) 0.4317(3) 0.50254(19) 0.0078(5) Uani 1 1 d . . . . .
C1 C 0.51274(17) 0.3080(5) 0.4523(3) 0.0096(7) Uani 1 1 d . . . . .
H1A H 0.522785 0.160626 0.460734 0.012 Uiso 1 1 calc R . . . .
H1B H 0.508524 0.338974 0.368829 0.012 Uiso 1 1 calc R . . . .
C2 C 0.54592(16) 0.6472(5) 0.4884(3) 0.0088(6) Uani 1 1 d . . . . .
H2A H 0.542046 0.680575 0.405168 0.011 Uiso 1 1 calc R . . . .
H2B H 0.578578 0.733180 0.522203 0.011 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 Se1 2.2285(4) . ?
W1 Cl1 2.3138(8) . ?
W1 Cl2 2.3273(8) . ?
W1 Cl3 2.3069(8) . ?
W1 Cl4 2.3081(8) . ?
W1 O1 2.398(2) . ?
O1 C1 1.450(4) . ?
O1 C2 1.451(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.505(5) 5_666 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

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
Se1 W1 Cl1 98.44(2) . . ?
Se1 W1 Cl2 98.97(2) . . ?
Se1 W1 Cl3 99.60(2) . . ?
Se1 W1 Cl4 98.73(2) . . ?
Se1 W1 O1 179.18(6) . . ?
Cl1 W1 Cl2 88.20(3) . . ?
Cl1 W1 O1 80.83(6) . . ?
Cl2 W1 O1 81.40(6) . . ?
Cl3 W1 Cl1 161.95(3) . . ?
Cl3 W1 Cl2 88.80(3) . . ?
Cl3 W1 Cl4 89.51(3) . . ?
Cl3 W1 O1 81.12(6) . . ?
Cl4 W1 Cl1 87.95(3) . . ?
Cl4 W1 Cl2 162.25(3) . . ?
Cl4 W1 O1 80.88(6) . . ?
C1 O1 W1 125.65(19) . . ?
C1 O1 C2 109.1(3) . . ?
C2 O1 W1 125.0(2) . . ?
O1 C1 H1A 109.7 . . ?
O1 C1 H1B 109.7 . . ?
O1 C1 C2 110.0(3) . 5_666 ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 5_666 . ?
C2 C1 H1B 109.7 5_666 . ?
O1 C2 C1 109.4(3) . 5_666 ?
O1 C2 H2A 109.8 . . ?
O1 C2 H2B 109.8 . . ?
C1 C2 H2A 109.8 5_666 . ?
C1 C2 H2B 109.8 5_666 . ?
H2A C2 H2B 108.2 . . ?

_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 4.346
_oxdiff_exptl_absorpt_empirical_full_min 0.301
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_vg9177_90_auto
_database_code_depnum_ccdc_archive 'CCDC 2122144'
loop_
_audit_author_name
_audit_author_address
'Victoria Greenacre'
;University of Southampton 
United Kingdom
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H12 Cl6 S2 Se3 W2'
_chemical_formula_sum            'C4 H12 Cl6 S2 Se3 W2'
_chemical_formula_weight         941.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'W Se Cl4 O S C2 H6'
_chemical_oxdiff_usercomment     'black chunk'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   13.58820(13)
_cell_length_b                   19.5279(2)
_cell_length_c                   6.69716(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1777.09(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21668
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.2240
_cell_measurement_theta_min      6.4880
_shelx_estimated_absorpt_T_max   0.234
_shelx_estimated_absorpt_T_min   0.162
_exptl_absorpt_coefficient_mu    40.932
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brownish black'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            30236
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.442
_diffrn_reflns_theta_min         6.515
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -157.00 -35.00   0.50    0.75    --  -90.00  59.00-106.64  244
  2  ω   -179.00  -1.00   0.50    0.75    --  -90.00  59.00  60.63  356
  3  ω   -179.00  -1.00   0.50    0.75    --  -90.00  59.00 169.17  356
  4  ω   -179.00  -1.00   0.50    0.75    --  -90.00  55.00-171.79  356
  5  ω   -179.00  -1.00   0.50    0.75    --  -90.00  52.00-136.98  356
  6  ω   -179.00  -1.00   0.50    0.75    --  -90.00  59.00 -19.37  356
  7  ω   -179.00  -1.00   0.50    0.75    --  -90.00  59.00 130.00  356
  8  ω   -179.00  -1.00   0.50    0.75    --  -90.00  56.00 -66.40  356
  9  ω   -157.00 -35.00   0.50    0.75    --  -90.00  59.00-106.64  244
 10  ω   -127.00 -36.00   0.50    0.75    --  -90.00  10.00  60.00  182
 11  ω   -178.00-152.00   0.50    0.75    --  -90.00  59.00  82.86   52
 12  ω   -142.00-116.00   0.50    0.75    --  -90.00  59.00  82.86   52
 13  ω    -55.00  -1.00   0.50    0.75    --  -90.00  59.00  82.86  108
 14  ω   -179.00-127.00   0.50    0.75    --  -90.00  10.00   0.00  104
 15  ω    -56.00 -19.00   0.50    0.75    --  -90.00  10.00   0.00   74
 16  ω   -174.00-148.00   0.50    0.75    --  -90.00  39.00 -30.00   52
 17  ω   -170.00-139.00   0.50    0.75    --  -90.00  10.00  60.00   62
 18  ω    -89.00  89.00   0.50    0.50    --    0.00  59.00  60.00  356
 19  ω    -89.00  89.00   0.50    0.50    --    0.00   0.00-180.00  356
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0401948000
_diffrn_orient_matrix_UB_12      -0.0418192000
_diffrn_orient_matrix_UB_13      0.1772477000
_diffrn_orient_matrix_UB_21      -0.1043428000
_diffrn_orient_matrix_UB_22      0.0040833000
_diffrn_orient_matrix_UB_23      -0.0891072000
_diffrn_orient_matrix_UB_31      0.0189100000
_diffrn_orient_matrix_UB_32      -0.0667646000
_diffrn_orient_matrix_UB_33      -0.1163429000
_diffrn_oxdiff_digest_frames     
;
0175c9ee5bd0ec4854b0da1fe731646670000380e3a
;
_diffrn_oxdiff_digest_hkl        
;
01144455af219bbf68ee5918001bff7bf0aba1
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1738
_reflns_number_total             1743
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.427
_refine_diff_density_min         -1.872
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.188
_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)+(0.0225P)²+31.1694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0706
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_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
W1 W 0.38737(2) 0.67825(2) 0.67566(4) 0.01278(12) Uani 1 1 d . . . . .
Se1 Se 0.28687(8) 0.750000 0.46023(16) 0.0196(2) Uani 1 2 d S T P . .
Se2 Se 0.53837(7) 0.750000 0.77303(16) 0.0172(2) Uani 1 2 d S T P . .
Se3 Se 0.41136(7) 0.750000 0.99165(15) 0.0150(2) Uani 1 2 d S T P . .
Cl1 Cl 0.23925(11) 0.65685(8) 0.8680(2) 0.0176(3) Uani 1 1 d . . . . .
Cl2 Cl 0.46014(12) 0.58353(8) 0.8481(3) 0.0194(3) Uani 1 1 d . . . . .
Cl3 Cl 0.49668(12) 0.65751(9) 0.4048(2) 0.0200(3) Uani 1 1 d . . . . .
S1 S 0.29753(13) 0.57226(9) 0.5268(3) 0.0198(4) Uani 1 1 d . . . . .
C1 C 0.1917(5) 0.5953(4) 0.3788(12) 0.0256(17) Uani 1 1 d . . . . .
H1A H 0.146983 0.623438 0.458935 0.038 Uiso 1 1 calc GR . . . .
H1B H 0.157515 0.553610 0.335697 0.038 Uiso 1 1 calc GR . . . .
H1C H 0.213119 0.621199 0.261320 0.038 Uiso 1 1 calc GR . . . .
C2 C 0.3693(6) 0.5273(4) 0.3469(13) 0.0292(18) Uani 1 1 d . . . . .
H2A H 0.378792 0.556230 0.228880 0.044 Uiso 1 1 calc GR . . . .
H2B H 0.335084 0.485152 0.308141 0.044 Uiso 1 1 calc GR . . . .
H2C H 0.433449 0.515760 0.404599 0.044 Uiso 1 1 calc GR . . . .


_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
W1 W1 2.8021(6) 7_575 ?
W1 Se1 2.4310(9) . ?
W1 Se2 2.5687(9) . ?
W1 Se3 2.5589(9) . ?
W1 Cl1 2.4259(16) . ?
W1 Cl2 2.3944(16) . ?
W1 Cl3 2.3791(16) . ?
W1 S1 2.6017(18) . ?
Se2 Se3 2.2633(14) . ?
S1 C1 1.803(8) . ?
S1 C2 1.782(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 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
Se1 W1 W1 54.806(16) . 7_575 ?
Se1 W1 Se2 106.56(3) . . ?
Se1 W1 Se3 104.29(3) . . ?
Se1 W1 S1 88.14(4) . . ?
Se2 W1 W1 56.946(14) . 7_575 ?
Se2 W1 S1 154.96(4) . . ?
Se3 W1 W1 56.801(14) . 7_575 ?
Se3 W1 Se2 52.38(3) . . ?
Se3 W1 S1 144.32(4) . . ?
Cl1 W1 W1 99.92(4) . 7_575 ?
Cl1 W1 Se1 87.04(5) . . ?
Cl1 W1 Se2 128.45(5) . . ?
Cl1 W1 Se3 76.17(5) . . ?
Cl1 W1 S1 71.16(6) . . ?
Cl2 W1 W1 140.58(4) . 7_575 ?
Cl2 W1 Se1 164.47(5) . . ?
Cl2 W1 Se2 88.23(4) . . ?
Cl2 W1 Se3 88.37(4) . . ?
Cl2 W1 Cl1 87.33(6) . . ?
Cl2 W1 S1 76.35(6) . . ?
Cl3 W1 W1 99.80(4) . 7_575 ?
Cl3 W1 Se1 89.79(5) . . ?
Cl3 W1 Se2 77.74(5) . . ?
Cl3 W1 Se3 130.11(5) . . ?
Cl3 W1 Cl1 153.31(6) . . ?
Cl3 W1 Cl2 88.76(6) . . ?
Cl3 W1 S1 82.26(6) . . ?
S1 W1 W1 142.71(4) . 7_575 ?
W1 Se1 W1 70.39(3) 7_575 . ?
W1 Se2 W1 66.11(3) 7_575 . ?
Se3 Se2 W1 63.58(3) . 7_575 ?
Se3 Se2 W1 63.58(3) . . ?
W1 Se3 W1 66.40(3) 7_575 . ?
Se2 Se3 W1 64.03(3) . . ?
Se2 Se3 W1 64.03(3) . 7_575 ?
C1 S1 W1 112.7(3) . . ?
C2 S1 W1 113.2(3) . . ?
C2 S1 C1 100.8(4) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_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 2.578
_oxdiff_exptl_absorpt_empirical_full_min 0.604
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_vg9177_862_auto
_database_code_depnum_ccdc_archive 'CCDC 2122141'
loop_
_audit_author_name
_audit_author_address
'Victoria Greenacre'
;University of Southampton 
United Kingdom
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C5 H4 Cl4 N Se W), 3(C6 H6)'
_chemical_formula_sum            'C28 H26 Cl8 N2 Se2 W2'
_chemical_formula_weight         1199.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H26Cl8N2Se2W2
_chemical_oxdiff_usercomment     'running higher scan time'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.03153(11)
_cell_length_b                   15.4384(4)
_cell_length_c                   20.1476(5)
_cell_angle_alpha                103.815(2)
_cell_angle_beta                 94.9132(17)
_cell_angle_gamma                98.3755(17)
_cell_volume                     1788.18(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26196
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.5240
_cell_measurement_theta_min      1.9320
_shelx_estimated_absorpt_T_max   0.612
_shelx_estimated_absorpt_T_min   0.495
_exptl_absorpt_coefficient_mu    9.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.106a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52666
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.934
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_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    -98.00  22.00   0.50    8.00    --   -9.10 -57.00  30.00  240
  2  ω    -98.00  52.00   0.50    8.00    --   -9.10 -19.00 -60.00  300
  3  ω    -98.00  22.00   0.50    8.00    --   -9.10 -57.00  60.00  240
  4  ω    -98.00  23.00   0.50    8.00    --   -9.10 -60.00-180.00  242
  5  ω    -98.00  23.00   0.50    8.00    --   -9.10 -60.00-120.00  242
  6  ω    -98.00  22.00   0.50    8.00    --   -9.10 -57.00 -60.00  240
  7  ω    -44.00  -9.00   0.50    8.00    --   -9.10  38.00 -90.00   70
  8  ω    -44.00  80.00   0.50    8.00    --   -9.10  38.00  60.00  248
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0371346000
_diffrn_orient_matrix_UB_12      0.0229430000
_diffrn_orient_matrix_UB_13      -0.0246864000
_diffrn_orient_matrix_UB_21      -0.1104714000
_diffrn_orient_matrix_UB_22      -0.0114433000
_diffrn_orient_matrix_UB_23      -0.0182505000
_diffrn_orient_matrix_UB_31      -0.0277824000
_diffrn_orient_matrix_UB_32      0.0406094000
_diffrn_orient_matrix_UB_33      0.0198197000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_source_voltage           45.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7517
_reflns_number_total             8594
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_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 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.106a (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  (Sheldrick, 2015)'
_refine_diff_density_max         3.651
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.057
_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)+(0.0518P)²+7.9181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0996
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C100(H100),
 C101(H101), C102(H102), C103(H103), C104(H104), C105(H105), C106(H106),
 C107(H107), C108(H108), C109(H109), C110(H110), C111(H111), C112(H112),
 C113(H113), C114(H114), C115(H115), C116(H116), C117(H117)
;
_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
W1 W 0.51763(4) 0.49547(2) 0.24494(2) 0.01557(7) Uani 1 1 d . . . . .
Se1 Se 0.33751(11) 0.48873(4) 0.33685(3) 0.02529(14) Uani 1 1 d . . . . .
Cl1 Cl 0.2269(3) 0.41264(11) 0.16126(8) 0.0288(3) Uani 1 1 d . . . . .
Cl2 Cl 0.6836(3) 0.36829(11) 0.23766(9) 0.0314(4) Uani 1 1 d . . . . .
Cl3 Cl 0.8561(3) 0.58251(12) 0.30416(8) 0.0288(3) Uani 1 1 d . . . . .
Cl4 Cl 0.4176(3) 0.62782(10) 0.22515(9) 0.0274(3) Uani 1 1 d . . . . .
N1 N 0.7085(8) 0.5010(3) 0.1465(2) 0.0172(9) Uani 1 1 d . . . . .
C1 C 0.6876(12) 0.4272(4) 0.0936(3) 0.0316(16) Uani 1 1 d . . . . .
H1 H 0.592804 0.373578 0.096115 0.038 Uiso 1 1 calc R U . . .
C2 C 0.7959(13) 0.4250(5) 0.0359(4) 0.0358(17) Uani 1 1 d . . . . .
H2 H 0.772166 0.371045 -0.000240 0.043 Uiso 1 1 calc R U . . .
C3 C 0.9380(9) 0.5002(4) 0.0301(3) 0.0188(11) Uani 1 1 d . . . . .
C4 C 0.9647(10) 0.5759(4) 0.0858(3) 0.0220(12) Uani 1 1 d . . . . .
H4 H 1.062600 0.629715 0.085202 0.026 Uiso 1 1 calc R U . . .
C5 C 0.8501(10) 0.5730(4) 0.1416(3) 0.0213(12) Uani 1 1 d . . . . .
H5 H 0.873614 0.625757 0.178894 0.026 Uiso 1 1 calc R U . . .
W2 W 0.38308(4) 0.69592(2) 0.55553(2) 0.01875(7) Uani 1 1 d . . . . .
Se2 Se 0.15625(10) 0.58069(4) 0.57815(3) 0.02632(14) Uani 1 1 d . . . . .
Cl5 Cl 0.6382(2) 0.61156(10) 0.50133(9) 0.0259(3) Uani 1 1 d . . . . .
Cl6 Cl 0.2046(3) 0.68977(11) 0.44768(8) 0.0267(3) Uani 1 1 d . . . . .
Cl7 Cl 0.1910(3) 0.81156(12) 0.60231(10) 0.0353(4) Uani 1 1 d . . . . .
Cl8 Cl 0.6344(3) 0.73656(13) 0.65558(9) 0.0353(4) Uani 1 1 d . . . . .
N2 N 0.6286(8) 0.8170(3) 0.5309(3) 0.0182(10) Uani 1 1 d . . . . .
C6 C 0.7183(10) 0.8089(4) 0.4715(3) 0.0217(12) Uani 1 1 d . . . . .
H6 H 0.679694 0.752947 0.437452 0.026 Uiso 1 1 calc R U . . .
C7 C 0.8640(11) 0.8780(4) 0.4577(3) 0.0238(13) Uani 1 1 d . . . . .
H7 H 0.925098 0.868786 0.415152 0.029 Uiso 1 1 calc R U . . .
C8 C 0.9220(10) 0.9620(4) 0.5064(3) 0.0203(12) Uani 1 1 d . . . . .
C9 C 0.8313(14) 0.9682(4) 0.5673(4) 0.0391(19) Uani 1 1 d . . . . .
H9 H 0.867323 1.022912 0.602727 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6888(14) 0.8957(5) 0.5774(4) 0.0390(18) Uani 1 1 d . . . . .
H10 H 0.629980 0.902431 0.620217 0.047 Uiso 1 1 calc R U . . .
C100 C 0.9938(14) 0.8284(5) 0.2680(4) 0.0394(18) Uani 1 1 d . . . . .
H100 H 0.855923 0.787615 0.263354 0.047 Uiso 1 1 calc R U . . .
C101 C 1.1841(14) 0.8109(5) 0.2990(4) 0.0355(17) Uani 1 1 d . . . . .
H101 H 1.179182 0.758511 0.316204 0.043 Uiso 1 1 calc R U . . .
C102 C 1.3862(14) 0.8696(6) 0.3055(4) 0.042(2) Uani 1 1 d . . . . .
H102 H 1.520887 0.857986 0.327223 0.051 Uiso 1 1 calc R U . . .
C103 C 0.9954(15) 0.9031(6) 0.2434(4) 0.0435(19) Uani 1 1 d . . . . .
H103 H 0.858872 0.914030 0.222332 0.052 Uiso 1 1 calc R U . . .
C104 C 1.3897(14) 0.9457(5) 0.2799(4) 0.0408(19) Uani 1 1 d . . . . .
H104 H 1.527828 0.986096 0.283909 0.049 Uiso 1 1 calc R U . . .
C105 C 1.1934(16) 0.9633(5) 0.2487(4) 0.0417(19) Uani 1 1 d . . . . .
H105 H 1.194872 1.015390 0.231395 0.050 Uiso 1 1 calc R U . . .
C106 C 1.1256(13) 0.1563(5) 0.1561(4) 0.0360(17) Uani 1 1 d . . . . .
H106 H 1.266187 0.195688 0.161601 0.043 Uiso 1 1 calc R U . . .
C107 C 0.9637(13) 0.1807(5) 0.1978(4) 0.0381(18) Uani 1 1 d . . . . .
H107 H 0.993733 0.236583 0.232056 0.046 Uiso 1 1 calc R U . . .
C108 C 0.7596(13) 0.1248(5) 0.1903(4) 0.0394(18) Uani 1 1 d . . . . .
H108 H 0.648446 0.142277 0.219070 0.047 Uiso 1 1 calc R U . . .
C109 C 0.7153(13) 0.0426(6) 0.1407(5) 0.043(2) Uani 1 1 d . . . . .
H109 H 0.574306 0.003485 0.135310 0.052 Uiso 1 1 calc R U . . .
C110 C 0.8795(14) 0.0184(5) 0.0991(4) 0.0386(18) Uani 1 1 d . . . . .
H110 H 0.850668 -0.037810 0.065208 0.046 Uiso 1 1 calc R U . . .
C111 C 1.0846(13) 0.0751(5) 0.1065(4) 0.0336(16) Uani 1 1 d . . . . .
H111 H 1.196075 0.058277 0.077638 0.040 Uiso 1 1 calc R U . . .
C112 C 0.5391(18) 0.1931(6) 0.0200(4) 0.054(3) Uani 1 1 d . . . . .
H112 H 0.528638 0.186342 0.065348 0.065 Uiso 1 1 calc R U . . .
C113 C 0.3738(13) 0.2277(6) -0.0118(5) 0.054(3) Uani 1 1 d . . . . .
H113 H 0.251022 0.246020 0.011287 0.065 Uiso 1 1 calc R U . . .
C114 C 0.3917(15) 0.2352(5) -0.0790(5) 0.052(3) Uani 1 1 d . . . . .
H114 H 0.279763 0.258017 -0.102681 0.062 Uiso 1 1 calc R U . . .
C115 C 0.5737(16) 0.2090(5) -0.1105(4) 0.042(2) Uani 1 1 d . . . . .
H115 H 0.589540 0.214478 -0.155915 0.050 Uiso 1 1 calc R U . . .
C116 C 0.7308(14) 0.1751(5) -0.0761(5) 0.046(2) Uani 1 1 d . . . . .
H116 H 0.854535 0.155660 -0.098095 0.055 Uiso 1 1 calc R U . . .
C117 C 0.7126(16) 0.1691(6) -0.0119(5) 0.049(2) Uani 1 1 d . . . . .
H117 H 0.826531 0.147009 0.011586 0.059 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
W1 Se1 2.2413(7) . ?
W1 Cl1 2.3158(15) . ?
W1 Cl2 2.3106(14) . ?
W1 Cl3 2.3271(15) . ?
W1 Cl4 2.3249(15) . ?
W1 N1 2.389(5) . ?
N1 C1 1.344(8) . ?
N1 C5 1.329(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(9) . ?
C3 C3 1.480(12) 2_765 ?
C3 C4 1.391(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(9) . ?
C5 H5 0.9500 . ?
W2 Se2 2.2426(7) . ?
W2 Cl5 2.3344(15) . ?
W2 Cl6 2.3152(15) . ?
W2 Cl7 2.3247(17) . ?
W2 Cl8 2.3132(16) . ?
W2 N2 2.387(5) . ?
N2 C6 1.341(8) . ?
N2 C10 1.325(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.402(8) . ?
C8 C8 1.481(12) 2_776 ?
C8 C9 1.375(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(10) . ?
C10 H10 0.9500 . ?
C100 H100 0.9500 . ?
C100 C101 1.353(11) . ?
C100 C103 1.358(12) . ?
C101 H101 0.9500 . ?
C101 C102 1.386(12) . ?
C102 H102 0.9500 . ?
C102 C104 1.390(12) . ?
C103 H103 0.9500 . ?
C103 C105 1.381(13) . ?
C104 H104 0.9500 . ?
C104 C105 1.384(12) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C106 C107 1.377(11) . ?
C106 C111 1.380(10) . ?
C107 H107 0.9500 . ?
C107 C108 1.370(11) . ?
C108 H108 0.9500 . ?
C108 C109 1.390(12) . ?
C109 H109 0.9500 . ?
C109 C110 1.386(12) . ?
C110 H110 0.9500 . ?
C110 C111 1.382(11) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C112 C113 1.378(14) . ?
C112 C117 1.327(14) . ?
C113 H113 0.9500 . ?
C113 C114 1.398(14) . ?
C114 H114 0.9500 . ?
C114 C115 1.377(13) . ?
C115 H115 0.9500 . ?
C115 C116 1.363(12) . ?
C116 H116 0.9500 . ?
C116 C117 1.331(13) . ?
C117 H117 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 W1 Cl1 97.40(5) . . ?
Se1 W1 Cl2 98.42(4) . . ?
Se1 W1 Cl3 97.52(4) . . ?
Se1 W1 Cl4 99.24(4) . . ?
Se1 W1 N1 179.41(11) . . ?
Cl1 W1 Cl3 165.06(6) . . ?
Cl1 W1 Cl4 89.14(6) . . ?
Cl1 W1 N1 82.22(12) . . ?
Cl2 W1 Cl1 90.27(6) . . ?
Cl2 W1 Cl3 88.43(6) . . ?
Cl2 W1 Cl4 162.27(6) . . ?
Cl2 W1 N1 81.15(12) . . ?
Cl3 W1 N1 82.87(12) . . ?
Cl4 W1 Cl3 87.60(6) . . ?
Cl4 W1 N1 81.21(12) . . ?
C1 N1 W1 120.5(4) . . ?
C5 N1 W1 123.7(4) . . ?
C5 N1 C1 115.6(5) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.7(6) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(6) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C3 122.2(7) . 2_765 ?
C2 C3 C4 115.8(6) . . ?
C4 C3 C3 121.9(7) . 2_765 ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(6) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 123.9(5) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
Se2 W2 Cl5 97.21(4) . . ?
Se2 W2 Cl6 98.55(4) . . ?
Se2 W2 Cl7 98.20(5) . . ?
Se2 W2 Cl8 98.74(4) . . ?
Se2 W2 N2 179.11(12) . . ?
Cl5 W2 N2 81.90(12) . . ?
Cl6 W2 Cl5 88.49(6) . . ?
Cl6 W2 Cl7 88.80(6) . . ?
Cl6 W2 N2 81.57(13) . . ?
Cl7 W2 Cl5 164.57(6) . . ?
Cl7 W2 N2 82.68(12) . . ?
Cl8 W2 Cl5 88.64(7) . . ?
Cl8 W2 Cl6 162.69(6) . . ?
Cl8 W2 Cl7 89.44(7) . . ?
Cl8 W2 N2 81.13(13) . . ?
C6 N2 W2 122.8(4) . . ?
C10 N2 W2 120.5(4) . . ?
C10 N2 C6 116.6(5) . . ?
N2 C6 H6 118.5 . . ?
N2 C6 C7 123.0(5) . . ?
C7 C6 H6 118.5 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.1(6) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C8 121.8(7) . 2_776 ?
C9 C8 C7 115.9(6) . . ?
C9 C8 C8 122.3(7) . 2_776 ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(6) . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 123.9(6) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
C101 C100 H100 119.3 . . ?
C101 C100 C103 121.4(8) . . ?
C103 C100 H100 119.3 . . ?
C100 C101 H101 120.2 . . ?
C100 C101 C102 119.6(7) . . ?
C102 C101 H101 120.2 . . ?
C101 C102 H102 120.4 . . ?
C101 C102 C104 119.2(7) . . ?
C104 C102 H102 120.4 . . ?
C100 C103 H103 119.6 . . ?
C100 C103 C105 120.7(8) . . ?
C105 C103 H103 119.6 . . ?
C102 C104 H104 119.7 . . ?
C105 C104 C102 120.5(7) . . ?
C105 C104 H104 119.7 . . ?
C103 C105 C104 118.4(7) . . ?
C103 C105 H105 120.8 . . ?
C104 C105 H105 120.8 . . ?
C107 C106 H106 119.8 . . ?
C107 C106 C111 120.3(7) . . ?
C111 C106 H106 119.8 . . ?
C106 C107 H107 119.7 . . ?
C108 C107 C106 120.5(7) . . ?
C108 C107 H107 119.7 . . ?
C107 C108 H108 120.0 . . ?
C107 C108 C109 120.0(8) . . ?
C109 C108 H108 120.0 . . ?
C108 C109 H109 120.4 . . ?
C110 C109 C108 119.1(7) . . ?
C110 C109 H109 120.4 . . ?
C109 C110 H110 119.6 . . ?
C111 C110 C109 120.8(7) . . ?
C111 C110 H110 119.6 . . ?
C106 C111 C110 119.2(7) . . ?
C106 C111 H111 120.4 . . ?
C110 C111 H111 120.4 . . ?
C113 C112 H112 119.6 . . ?
C117 C112 H112 119.6 . . ?
C117 C112 C113 120.8(8) . . ?
C112 C113 H113 120.9 . . ?
C112 C113 C114 118.2(8) . . ?
C114 C113 H113 120.9 . . ?
C113 C114 H114 120.4 . . ?
C115 C114 C113 119.2(7) . . ?
C115 C114 H114 120.4 . . ?
C114 C115 H115 120.2 . . ?
C116 C115 C114 119.5(8) . . ?
C116 C115 H115 120.2 . . ?
C115 C116 H116 119.7 . . ?
C117 C116 C115 120.6(8) . . ?
C117 C116 H116 119.7 . . ?
C112 C117 C116 121.6(8) . . ?
C112 C117 H117 119.2 . . ?
C116 C117 H117 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 N1 C1 C2 -178.7(6) . . . . ?
W1 N1 C5 C4 178.3(5) . . . . ?
N1 C1 C2 C3 1.2(13) . . . . ?
C1 N1 C5 C4 2.4(9) . . . . ?
C1 C2 C3 C3 178.4(8) . . . 2_765 ?
C1 C2 C3 C4 0.7(11) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C3 C3 C4 C5 -178.6(7) 2_765 . . . ?
C3 C4 C5 N1 -0.6(10) . . . . ?
C5 N1 C1 C2 -2.6(11) . . . . ?
W2 N2 C6 C7 -178.5(5) . . . . ?
W2 N2 C10 C9 179.2(7) . . . . ?
N2 C6 C7 C8 -0.9(10) . . . . ?
C6 N2 C10 C9 1.5(12) . . . . ?
C6 C7 C8 C8 180.0(7) . . . 2_776 ?
C6 C7 C8 C9 2.0(10) . . . . ?
C7 C8 C9 C10 -1.5(12) . . . . ?
C8 C8 C9 C10 -179.4(8) 2_776 . . . ?
C8 C9 C10 N2 -0.3(14) . . . . ?
C10 N2 C6 C7 -0.8(10) . . . . ?
C100 C101 C102 C104 -0.1(11) . . . . ?
C100 C103 C105 C104 -0.2(11) . . . . ?
C101 C100 C103 C105 0.7(12) . . . . ?
C101 C102 C104 C105 0.5(11) . . . . ?
C102 C104 C105 C103 -0.3(11) . . . . ?
C103 C100 C101 C102 -0.5(11) . . . . ?
C106 C107 C108 C109 0.5(12) . . . . ?
C107 C106 C111 C110 -0.1(11) . . . . ?
C107 C108 C109 C110 -0.2(12) . . . . ?
C108 C109 C110 C111 -0.3(12) . . . . ?
C109 C110 C111 C106 0.4(11) . . . . ?
C111 C106 C107 C108 -0.3(12) . . . . ?
C112 C113 C114 C115 -0.8(11) . . . . ?
C113 C112 C117 C116 -1.8(13) . . . . ?
C113 C114 C115 C116 1.0(11) . . . . ?
C114 C115 C116 C117 -1.5(11) . . . . ?
C115 C116 C117 C112 1.9(13) . . . . ?
C117 C112 C113 C114 1.2(12) . . . . ?

_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 4.449
_oxdiff_exptl_absorpt_empirical_full_min 0.234

# start Validation Reply Form
_vrf_PLAT971_vg9177_862_auto     
;
PROBLEM: Check Calcd Resid. Dens.  0.84A   From W2              3.51 eA-3  
RESPONSE: Additional electron density is attributed to the heavy tunsten atom
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_vgwsecl4(opph3)
_database_code_depnum_ccdc_archive 'CCDC 2122138'
loop_
_audit_author_name
_audit_author_address
'Victoria Greenacre'
;University of Southampton 
United Kingdom
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-01-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H15 Cl4 O P Se W'
_chemical_formula_sum            'C18 H15 Cl4 O P Se W'
_chemical_formula_weight         682.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'W Se Cl4 O P C18 H15'
_chemical_oxdiff_usercomment     'emerald green small chunk'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.59105(17)
_cell_length_b                   11.06907(14)
_cell_length_c                   15.00109(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.3449(12)
_cell_angle_gamma                90
_cell_volume                     2077.91(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28280
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.7420
_cell_measurement_theta_min      2.1200
_shelx_estimated_absorpt_T_max   0.693
_shelx_estimated_absorpt_T_min   0.505
_exptl_absorpt_coefficient_mu    7.908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense green'
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56394
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.811
_diffrn_reflns_theta_min         2.292
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00  22.00   0.50    3.63    --   -8.30 -60.00 -60.00  240
  2  ω    -98.00  22.00   0.50    3.63    --   -8.30 -60.00  60.00  240
  3  ω    -98.00  21.00   0.50    3.63    --   -8.30 -57.00-180.00  238
  4  ω    -98.00  81.00   0.50    3.63    --   -8.30   0.00 -90.00  358
  5  ω    -39.00  32.00   0.50    3.63    --   -8.30  38.00 -60.00  142
  6  ω    -38.00  81.00   0.50    3.63    --   -8.30  57.00  30.00  238
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0279067000
_diffrn_orient_matrix_UB_12      0.0307615000
_diffrn_orient_matrix_UB_13      0.0369186000
_diffrn_orient_matrix_UB_21      -0.0481795000
_diffrn_orient_matrix_UB_22      0.0054633000
_diffrn_orient_matrix_UB_23      0.0201322000
_diffrn_orient_matrix_UB_31      0.0106884000
_diffrn_orient_matrix_UB_32      -0.0559255000
_diffrn_orient_matrix_UB_33      0.0222552000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6143
_reflns_number_total             6896
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         6896
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0205
_refine_ls_restrained_S_all      1.019
_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)+(0.0096P)²+3.0164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0368
_refine_ls_wR_factor_ref         0.0380
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
;
_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
W1 W 0.37659(2) 0.52742(2) 0.29379(2) 0.00955(2) Uani 1 1 d . . . . .
Se1 Se 0.22720(2) 0.63721(2) 0.28677(2) 0.01694(5) Uani 1 1 d . . . . .
Cl1 Cl 0.47418(4) 0.65485(4) 0.20744(3) 0.01619(10) Uani 1 1 d . . . . .
Cl2 Cl 0.32379(4) 0.41862(5) 0.16116(3) 0.01431(9) Uani 1 1 d . . . . .
Cl3 Cl 0.31562(4) 0.36862(5) 0.37553(3) 0.01631(10) Uani 1 1 d . . . . .
Cl4 Cl 0.46176(4) 0.61437(5) 0.42331(3) 0.01663(10) Uani 1 1 d . . . . .
P1 P 0.60507(4) 0.32449(5) 0.29112(3) 0.00992(9) Uani 1 1 d . . . . .
O1 O 0.52021(12) 0.41856(13) 0.29932(10) 0.0131(3) Uani 1 1 d . . . . .
C1 C 0.71358(16) 0.34243(19) 0.37839(13) 0.0134(4) Uani 1 1 d . . . . .
C2 C 0.73595(18) 0.4578(2) 0.41276(15) 0.0195(4) Uani 1 1 d . . . . .
H2 H 0.690845 0.523933 0.393885 0.023 Uiso 1 1 calc R U . . .
C3 C 0.8251(2) 0.4751(3) 0.47504(16) 0.0263(5) Uani 1 1 d . . . . .
H3 H 0.841221 0.553301 0.498859 0.032 Uiso 1 1 calc R U . . .
C4 C 0.8902(2) 0.3784(3) 0.50220(15) 0.0289(6) Uani 1 1 d . . . . .
H4 H 0.951485 0.390984 0.544091 0.035 Uiso 1 1 calc R U . . .
C5 C 0.8675(2) 0.2638(3) 0.46935(16) 0.0277(6) Uani 1 1 d . . . . .
H5 H 0.912518 0.197967 0.489069 0.033 Uiso 1 1 calc R U . . .
C6 C 0.77836(19) 0.2447(2) 0.40719(15) 0.0207(5) Uani 1 1 d . . . . .
H6 H 0.761906 0.165848 0.384663 0.025 Uiso 1 1 calc R U . . .
C7 C 0.65932(16) 0.33884(18) 0.18558(13) 0.0118(4) Uani 1 1 d . . . . .
C8 C 0.75988(18) 0.2942(2) 0.17283(15) 0.0186(4) Uani 1 1 d . . . . .
H8 H 0.803113 0.257352 0.221228 0.022 Uiso 1 1 calc R U . . .
C9 C 0.79707(18) 0.3036(2) 0.08901(15) 0.0206(5) Uani 1 1 d . . . . .
H9 H 0.865691 0.273132 0.080271 0.025 Uiso 1 1 calc R U . . .
C10 C 0.73421(18) 0.3572(2) 0.01857(15) 0.0173(4) Uani 1 1 d . . . . .
H10 H 0.759584 0.362870 -0.038616 0.021 Uiso 1 1 calc R U . . .
C11 C 0.63434(19) 0.4028(2) 0.03092(15) 0.0192(4) Uani 1 1 d . . . . .
H11 H 0.591737 0.440235 -0.017556 0.023 Uiso 1 1 calc R U . . .
C12 C 0.59664(17) 0.3936(2) 0.11415(14) 0.0166(4) Uani 1 1 d . . . . .
H12 H 0.528086 0.424515 0.122560 0.020 Uiso 1 1 calc R U . . .
C13 C 0.55499(16) 0.17329(18) 0.29878(13) 0.0119(4) Uani 1 1 d . . . . .
C14 C 0.56020(18) 0.08940(19) 0.22991(14) 0.0156(4) Uani 1 1 d . . . . .
H14 H 0.594087 0.110704 0.178607 0.019 Uiso 1 1 calc R U . . .
C15 C 0.51620(19) -0.0249(2) 0.23586(15) 0.0198(4) Uani 1 1 d . . . . .
H15 H 0.520621 -0.081842 0.189016 0.024 Uiso 1 1 calc R U . . .
C16 C 0.46559(19) -0.0561(2) 0.31055(16) 0.0189(4) Uani 1 1 d . . . . .
H16 H 0.434106 -0.133673 0.314097 0.023 Uiso 1 1 calc R U . . .
C17 C 0.46109(18) 0.0267(2) 0.38023(15) 0.0169(4) Uani 1 1 d . . . . .
H17 H 0.427061 0.005128 0.431392 0.020 Uiso 1 1 calc R U . . .
C18 C 0.50625(17) 0.14049(19) 0.37488(14) 0.0145(4) Uani 1 1 d . . . . .
H18 H 0.504138 0.196214 0.422822 0.017 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
W1 Se1 2.2321(2) . ?
W1 Cl1 2.3514(5) . ?
W1 Cl2 2.3577(5) . ?
W1 Cl3 2.3217(5) . ?
W1 Cl4 2.3218(5) . ?
W1 O1 2.1669(14) . ?
P1 O1 1.5066(15) . ?
P1 C1 1.796(2) . ?
P1 C7 1.799(2) . ?
P1 C13 1.797(2) . ?
C1 C2 1.395(3) . ?
C1 C6 1.395(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(3) . ?
C7 C12 1.397(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(3) . ?
C13 C18 1.402(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 W1 Cl1 97.836(15) . . ?
Se1 W1 Cl2 94.628(14) . . ?
Se1 W1 Cl3 96.375(15) . . ?
Se1 W1 Cl4 97.047(15) . . ?
Cl1 W1 Cl2 87.552(17) . . ?
Cl3 W1 Cl1 165.577(19) . . ?
Cl3 W1 Cl2 88.861(18) . . ?
Cl3 W1 Cl4 91.204(19) . . ?
Cl4 W1 Cl1 89.494(18) . . ?
Cl4 W1 Cl2 168.244(19) . . ?
O1 W1 Se1 179.07(4) . . ?
O1 W1 Cl1 82.53(4) . . ?
O1 W1 Cl2 84.52(4) . . ?
O1 W1 Cl3 83.23(4) . . ?
O1 W1 Cl4 83.81(4) . . ?
O1 P1 C1 110.69(9) . . ?
O1 P1 C7 110.64(9) . . ?
O1 P1 C13 112.43(9) . . ?
C1 P1 C7 107.42(9) . . ?
C1 P1 C13 107.49(10) . . ?
C13 P1 C7 107.97(9) . . ?
P1 O1 W1 167.82(10) . . ?
C2 C1 P1 118.50(17) . . ?
C2 C1 C6 120.6(2) . . ?
C6 C1 P1 120.78(17) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(2) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 H6 120.3 . . ?
C8 C7 P1 121.95(16) . . ?
C8 C7 C12 119.60(19) . . ?
C12 C7 P1 118.42(16) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.9(2) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(2) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.1(2) . . ?
C11 C12 H12 119.9 . . ?
C14 C13 P1 121.79(16) . . ?
C14 C13 C18 119.40(19) . . ?
C18 C13 P1 118.78(16) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(2) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.1(2) . . ?
C17 C18 H18 120.0 . . ?

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
P1 C1 C2 C3 -174.70(17) . . . . ?
P1 C1 C6 C5 174.39(18) . . . . ?
P1 C7 C8 C9 177.74(18) . . . . ?
P1 C7 C12 C11 -177.92(18) . . . . ?
P1 C13 C14 C15 -176.87(17) . . . . ?
P1 C13 C18 C17 176.11(16) . . . . ?
O1 P1 C1 C2 -29.5(2) . . . . ?
O1 P1 C1 C6 154.58(17) . . . . ?
O1 P1 C7 C8 157.59(18) . . . . ?
O1 P1 C7 C12 -24.2(2) . . . . ?
O1 P1 C13 C14 121.52(18) . . . . ?
O1 P1 C13 C18 -56.31(19) . . . . ?
C1 P1 O1 W1 -160.0(4) . . . . ?
C1 P1 C7 C8 36.7(2) . . . . ?
C1 P1 C7 C12 -145.16(17) . . . . ?
C1 P1 C13 C14 -116.41(18) . . . . ?
C1 P1 C13 C18 65.75(18) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C1 C6 C5 -1.5(3) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C6 C1 C2 C3 1.3(3) . . . . ?
C7 P1 O1 W1 81.0(5) . . . . ?
C7 P1 C1 C2 91.42(18) . . . . ?
C7 P1 C1 C6 -84.53(19) . . . . ?
C7 P1 C13 C14 -0.8(2) . . . . ?
C7 P1 C13 C18 -178.64(16) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C8 C7 C12 C11 0.3(3) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C10 C11 C12 C7 0.2(4) . . . . ?
C12 C7 C8 C9 -0.4(3) . . . . ?
C13 P1 O1 W1 -39.8(5) . . . . ?
C13 P1 C1 C2 -152.61(17) . . . . ?
C13 P1 C1 C6 31.4(2) . . . . ?
C13 P1 C7 C8 -79.0(2) . . . . ?
C13 P1 C7 C12 99.19(18) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C14 C13 C18 C17 -1.8(3) . . . . ?
C14 C15 C16 C17 -1.4(4) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C17 C18 C13 1.0(3) . . . . ?
C18 C13 C14 C15 1.0(3) . . . . ?

_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 3.334
_oxdiff_exptl_absorpt_empirical_full_min 0.376
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
