# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_gl8c_lena
_database_code_depnum_ccdc_archive 'CCDC 2083565'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_audit_creation_date             2020-07-10
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H5 O10 P S W2'
_chemical_formula_sum            'C16 H5 O10 P S W2'
_chemical_formula_weight         787.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H5 O10 W2 P S'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
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      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                   6.59340(10)
_cell_length_b                   17.2561(4)
_cell_length_c                   19.7432(4)
_cell_angle_alpha                109.413(2)
_cell_angle_beta                 91.241(2)
_cell_angle_gamma                95.635(2)
_cell_volume                     2104.83(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8754
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      73.4800
_cell_measurement_theta_min      4.1750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    22.032
_exptl_absorpt_correction_T_max  0.511
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -3 -10 0.0254
-4 0 3 0.0825
0 -6 -8 0.0280
0 5 9 0.0394
-4 5 -5 0.0779
2 2 10 0.0612
1 2 10 0.0482
0 9 3 0.0418
-2 9 -8 0.0485
1 -10 9 0.0100
-1 -9 10 0.0248
1 9 -10 0.0331
-1 1 -12 0.0286

_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.057
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
0.0000 -3.0000 -10.0000 0.0656 0.2305 0.9329
-4.0000 -0.0000 3.0000 -0.1476 -0.9444 0.0778
0.0000 -6.0000 -8.0000 -0.2111 0.2354 0.9597
-0.0000 5.0000 9.0000 0.1094 -0.2400 -0.9759
-4.0000 5.0000 -5.0000 0.4466 -0.8647 0.3855
2.0000 2.0000 10.0000 -0.1077 0.2276 -1.0258
1.0000 2.0000 10.0000 -0.1233 0.0056 -0.9497
-0.0000 9.0000 3.0000 0.5733 -0.1838 -0.7600
-2.0000 9.0000 -8.0000 0.8560 -0.4209 0.2227
1.0000 -10.0000 9.0000 -0.9732 0.1943 -0.1629
-1.0000 -9.0000 10.0000 -0.9596 -0.2827 -0.1455
1.0000 9.0000 -10.0000 0.9596 0.2827 0.1455
-1.0000 1.0000 -12.0000 0.3999 -0.0105 0.9229

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13300
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.827
_diffrn_reflns_theta_min         2.958
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2715
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  71.00   0.50    3.00    --   41.19 -57.00  90.00  208
  2  ω     23.00 104.00   0.50    3.00    --   41.19  57.00-120.00  162
  3  ω     -3.00  95.00   0.50    3.00    --   41.19-125.00   0.00  196
  4  ω   -159.00-105.00   0.50   18.00    --  -83.00 -30.00-150.00  108
  5  ω     32.00  69.00   0.50   18.00    --  108.12 -30.00 -90.00   74
  6  ω     30.00  69.00   0.50   18.00    --  108.12 -30.00   0.00   78
  7  ω     92.00 130.00   0.50   18.00    --  108.12  45.00 -60.00   76
  8  ω     37.00  69.00   0.50   18.00    --  108.12 -30.00  60.00   64
  9  ω     30.00  64.00   0.50   18.00    --  108.12 -30.00-180.00   68
 10  ω     35.00  69.00   0.50   18.00    --  108.12 -30.00  30.00   68
 11  ω     25.00 144.00   0.50   18.00    --  108.12 -86.00-145.51  238
 12  ω     30.00  66.00   0.50   18.00    --  108.12 -30.00-150.00   72
 13  ω     84.00 177.00   0.50   18.00    --  108.12  30.00-180.00  186
 14  ω     45.00  75.00   0.50   18.00    --  108.12 -45.00 120.00   60
 15  ω     24.00 142.00   0.50   18.00    --  108.12 -89.00  24.95  236
 16  ω     12.00  84.00   0.50    3.00    --   41.19  57.00 150.00  144
 17  ω     12.00 115.00   0.50    3.00    --   41.19  57.00  60.00  206
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0155172000
_diffrn_orient_matrix_UB_12      0.0732078000
_diffrn_orient_matrix_UB_13      -0.0285191000
_diffrn_orient_matrix_UB_21      0.2219921000
_diffrn_orient_matrix_UB_22      -0.0141542000
_diffrn_orient_matrix_UB_23      -0.0188064000
_diffrn_orient_matrix_UB_31      -0.0760862000
_diffrn_orient_matrix_UB_32      -0.0592767000
_diffrn_orient_matrix_UB_33      -0.0755039000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7270
_reflns_number_total             7859
_reflns_odcompleteness_completeness 96.91
_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 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7859
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.005
_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)+(0.0183P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0499
_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:
 C28(H28), C29(H29), C16(H16), C31(H31), C30(H30), C32(H32), C12(H12),
 C13(H13), C14(H14), C15(H15)
;
_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 0.06363(3) 0.68428(2) 0.49189(2) 0.01856(5) Uani 1 1 d . . . . .
W2 W 0.30754(3) 0.70470(2) 0.29127(2) 0.02020(5) Uani 1 1 d . . . . .
W3 W 0.44003(3) 0.29519(2) 0.21513(2) 0.01905(5) Uani 1 1 d . . . . .
W4 W 0.18328(3) 0.32820(2) 0.01853(2) 0.01926(5) Uani 1 1 d . . . . .
P2 P 0.29550(15) 0.25273(5) 0.09367(5) 0.01878(18) Uani 1 1 d . . . . .
P1 P 0.20599(15) 0.75477(5) 0.41420(5) 0.01927(18) Uani 1 1 d . . . . .
S2 S 0.22365(18) 0.13036(6) 0.03091(5) 0.0297(2) Uani 1 1 d . . . . .
S1 S 0.27696(18) 0.88179(6) 0.44664(5) 0.0288(2) Uani 1 1 d . . . . .
O1 O 0.4667(5) 0.5924(2) 0.47552(17) 0.0313(6) Uani 1 1 d . . . . .
O12 O 0.6370(6) 0.4544(2) 0.18332(18) 0.0373(7) Uani 1 1 d . . . . .
O8 O -0.1477(5) 0.6271(2) 0.23244(18) 0.0340(7) Uani 1 1 d . . . . .
O2 O -0.1395(6) 0.5460(2) 0.34958(18) 0.0370(7) Uani 1 1 d . . . . .
O9 O 0.3850(6) 0.53607(18) 0.31551(17) 0.0338(7) Uani 1 1 d . . . . .
O5 O -0.1409(5) 0.5654(2) 0.57041(18) 0.0364(7) Uani 1 1 d . . . . .
O11 O 0.0346(5) 0.3789(2) 0.26781(18) 0.0338(7) Uani 1 1 d . . . . .
O17 O 0.1098(6) 0.47278(19) 0.16312(17) 0.0342(7) Uani 1 1 d . . . . .
O6 O 0.7501(5) 0.7994(2) 0.3501(2) 0.0421(8) Uani 1 1 d . . . . .
O15 O 0.6399(6) 0.3911(2) 0.37242(17) 0.0363(7) Uani 1 1 d . . . . .
O20 O 0.0064(6) 0.4269(2) -0.07491(18) 0.0362(7) Uani 1 1 d . . . . .
O18 O -0.2586(6) 0.2311(2) 0.0086(2) 0.0439(8) Uani 1 1 d . . . . .
O13 O 0.8369(5) 0.2019(2) 0.1744(2) 0.0424(8) Uani 1 1 d . . . . .
O19 O 0.2860(6) 0.1913(2) -0.12683(18) 0.0415(8) Uani 1 1 d . . . . .
O3 O -0.3305(5) 0.7809(2) 0.5173(2) 0.0436(9) Uani 1 1 d . . . . .
O16 O 0.6256(5) 0.4252(2) 0.02411(18) 0.0372(7) Uani 1 1 d . . . . .
O10 O 0.4716(6) 0.6258(3) 0.13563(18) 0.0463(9) Uani 1 1 d . . . . .
O4 O 0.2479(7) 0.8003(2) 0.64738(18) 0.0430(9) Uani 1 1 d . . . . .
O14 O 0.2593(7) 0.1471(2) 0.2671(2) 0.0461(9) Uani 1 1 d . . . . .
O7 O 0.1809(6) 0.8606(2) 0.2557(2) 0.0422(8) Uani 1 1 d . . . . .
C9 C 0.3631(6) 0.5975(3) 0.3079(2) 0.0253(8) Uani 1 1 d . . . . .
C21 C 0.5675(7) 0.3543(3) 0.3165(2) 0.0262(8) Uani 1 1 d . . . . .
C17 C 0.1792(7) 0.3502(3) 0.2488(2) 0.0252(8) Uani 1 1 d . . . . .
C2 C -0.0650(6) 0.5965(2) 0.3996(2) 0.0243(8) Uani 1 1 d . . . . .
C18 C 0.5670(6) 0.3967(3) 0.1937(2) 0.0242(8) Uani 1 1 d . . . . .
C6 C 0.5934(7) 0.7646(3) 0.3292(2) 0.0282(9) Uani 1 1 d . . . . .
C8 C 0.0163(6) 0.6529(2) 0.2532(2) 0.0238(8) Uani 1 1 d . . . . .
C23 C 0.1312(7) 0.4206(2) 0.1111(2) 0.0254(8) Uani 1 1 d . . . . .
C5 C -0.0667(7) 0.6089(2) 0.5432(2) 0.0253(8) Uani 1 1 d . . . . .
C22 C 0.4692(7) 0.3905(3) 0.0223(2) 0.0256(8) Uani 1 1 d . . . . .
C3 C -0.1894(7) 0.7468(3) 0.5075(2) 0.0289(9) Uani 1 1 d . . . . .
C26 C 0.0712(7) 0.3931(3) -0.0414(2) 0.0245(8) Uani 1 1 d . . . . .
C28 C 0.4864(7) 0.0512(3) 0.0892(2) 0.0283(8) Uani 1 1 d . . . . .
H28 H 0.594115 0.079928 0.072821 0.034 Uiso 1 1 calc R U . . .
C1 C 0.3226(6) 0.6237(2) 0.4808(2) 0.0238(8) Uani 1 1 d . . . . .
C7 C 0.2306(7) 0.8059(3) 0.2698(2) 0.0285(9) Uani 1 1 d . . . . .
C11 C 0.2379(7) 0.9263(2) 0.5403(2) 0.0265(8) Uani 1 1 d . . . . .
C10 C 0.4119(7) 0.6547(3) 0.1910(2) 0.0306(9) Uani 1 1 d . . . . .
C4 C 0.1865(7) 0.7635(2) 0.5903(2) 0.0265(9) Uani 1 1 d . . . . .
C20 C 0.3192(7) 0.1972(3) 0.2447(2) 0.0295(9) Uani 1 1 d . . . . .
C19 C 0.6957(7) 0.2349(3) 0.1879(2) 0.0282(9) Uani 1 1 d . . . . .
C25 C 0.2495(7) 0.2391(3) -0.0743(2) 0.0270(8) Uani 1 1 d . . . . .
C29 C 0.5275(7) -0.0048(3) 0.1230(2) 0.0318(9) Uani 1 1 d . . . . .
H29 H 0.664796 -0.013207 0.131278 0.038 Uiso 1 1 calc R U . . .
C24 C -0.1017(7) 0.2664(3) 0.0126(2) 0.0285(9) Uani 1 1 d . . . . .
C27 C 0.2843(7) 0.0645(2) 0.0797(2) 0.0243(8) Uani 1 1 d . . . . .
C16 C 0.4083(7) 0.9500(3) 0.5883(3) 0.0323(9) Uani 1 1 d . . . . .
H16 H 0.540702 0.940268 0.571648 0.039 Uiso 1 1 calc R U . . .
C31 C 0.1687(8) -0.0350(3) 0.1346(3) 0.0340(10) Uani 1 1 d . . . . .
H31 H 0.060812 -0.064443 0.150244 0.041 Uiso 1 1 calc R U . . .
C30 C 0.3688(8) -0.0485(3) 0.1447(2) 0.0315(9) Uani 1 1 d . . . . .
H30 H 0.397732 -0.087954 0.166537 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1253(7) 0.0217(3) 0.1015(3) 0.0325(9) Uani 1 1 d . . . . .
H32 H -0.011828 0.030833 0.094062 0.039 Uiso 1 1 calc R U . . .
C12 C 0.0439(7) 0.9412(3) 0.5634(2) 0.0304(9) Uani 1 1 d . . . . .
H12 H -0.070744 0.926024 0.529851 0.037 Uiso 1 1 calc R U . . .
C13 C 0.0203(9) 0.9787(3) 0.6364(3) 0.0415(11) Uani 1 1 d . . . . .
H13 H -0.112232 0.988030 0.653129 0.050 Uiso 1 1 calc R U . . .
C14 C 0.1881(9) 1.0027(3) 0.6851(3) 0.0408(11) Uani 1 1 d . . . . .
H14 H 0.170952 1.028903 0.734900 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3816(9) 0.9883(3) 0.6608(3) 0.0403(11) Uani 1 1 d . . . . .
H15 H 0.496740 1.004774 0.694210 0.048 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 P1 2.4065(9) . ?
W1 C2 2.044(4) . ?
W1 C5 2.038(4) . ?
W1 C3 2.049(5) . ?
W1 C1 2.067(4) . ?
W1 C4 2.061(4) . ?
W2 P1 2.4239(9) . ?
W2 C9 2.049(4) . ?
W2 C6 2.055(5) . ?
W2 C8 2.051(4) . ?
W2 C7 2.036(4) . ?
W2 C10 2.043(4) . ?
W3 P2 2.4064(9) . ?
W3 C21 2.039(4) . ?
W3 C17 2.062(4) . ?
W3 C18 2.041(4) . ?
W3 C20 2.062(4) . ?
W3 C19 2.056(4) . ?
W4 P2 2.4228(9) . ?
W4 C23 2.049(4) . ?
W4 C22 2.063(4) . ?
W4 C26 2.050(4) . ?
W4 C25 2.051(4) . ?
W4 C24 2.048(5) . ?
P2 S2 2.0635(13) . ?
P1 S1 2.0703(13) . ?
S2 C27 1.783(4) . ?
S1 C11 1.787(4) . ?
O1 C1 1.128(5) . ?
O12 C18 1.138(5) . ?
O8 C8 1.140(6) . ?
O2 C2 1.140(6) . ?
O9 C9 1.141(5) . ?
O5 C5 1.139(5) . ?
O11 C17 1.131(5) . ?
O17 C23 1.141(5) . ?
O6 C6 1.138(6) . ?
O15 C21 1.140(6) . ?
O20 C26 1.120(5) . ?
O18 C24 1.135(6) . ?
O13 C19 1.129(6) . ?
O19 C25 1.138(6) . ?
O3 C3 1.135(6) . ?
O16 C22 1.134(6) . ?
O10 C10 1.138(6) . ?
O4 C4 1.137(6) . ?
O14 C20 1.136(6) . ?
O7 C7 1.143(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(6) . ?
C28 C27 1.393(6) . ?
C11 C16 1.390(7) . ?
C11 C12 1.386(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(6) . ?
C27 C32 1.382(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.387(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.384(7) . ?
C31 C32 1.391(6) . ?
C30 H30 0.9500 . ?
C32 H32 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.391(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(8) . ?
C15 H15 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
C2 W1 P1 85.69(11) . . ?
C2 W1 C3 92.62(17) . . ?
C2 W1 C1 89.69(16) . . ?
C2 W1 C4 173.87(15) . . ?
C5 W1 P1 170.94(12) . . ?
C5 W1 C2 85.53(16) . . ?
C5 W1 C3 89.56(17) . . ?
C5 W1 C1 89.78(16) . . ?
C5 W1 C4 88.52(16) . . ?
C3 W1 P1 93.06(11) . . ?
C3 W1 C1 177.54(17) . . ?
C3 W1 C4 88.79(18) . . ?
C1 W1 P1 87.95(11) . . ?
C4 W1 P1 100.20(11) . . ?
C4 W1 C1 88.82(17) . . ?
C9 W2 P1 87.86(11) . . ?
C9 W2 C6 94.65(17) . . ?
C9 W2 C8 89.44(16) . . ?
C6 W2 P1 87.48(12) . . ?
C8 W2 P1 92.09(11) . . ?
C8 W2 C6 175.86(16) . . ?
C7 W2 P1 93.37(12) . . ?
C7 W2 C9 175.17(18) . . ?
C7 W2 C6 90.07(18) . . ?
C7 W2 C8 85.85(17) . . ?
C7 W2 C10 92.26(17) . . ?
C10 W2 P1 173.95(13) . . ?
C10 W2 C9 86.72(17) . . ?
C10 W2 C6 90.31(18) . . ?
C10 W2 C8 90.52(17) . . ?
C21 W3 P2 168.52(11) . . ?
C21 W3 C17 87.91(17) . . ?
C21 W3 C18 84.98(16) . . ?
C21 W3 C20 90.72(16) . . ?
C21 W3 C19 89.91(17) . . ?
C17 W3 P2 88.19(12) . . ?
C18 W3 P2 84.34(11) . . ?
C18 W3 C17 91.64(16) . . ?
C18 W3 C20 175.68(17) . . ?
C18 W3 C19 92.69(17) . . ?
C20 W3 P2 99.91(13) . . ?
C20 W3 C17 87.79(17) . . ?
C19 W3 P2 94.79(12) . . ?
C19 W3 C17 174.97(16) . . ?
C19 W3 C20 87.71(18) . . ?
C23 W4 P2 87.59(10) . . ?
C23 W4 C22 87.62(17) . . ?
C23 W4 C26 90.02(15) . . ?
C23 W4 C25 177.06(17) . . ?
C22 W4 P2 93.35(11) . . ?
C26 W4 P2 176.22(12) . . ?
C26 W4 C22 89.47(16) . . ?
C26 W4 C25 89.68(16) . . ?
C25 W4 P2 92.85(11) . . ?
C25 W4 C22 89.45(17) . . ?
C24 W4 P2 87.70(12) . . ?
C24 W4 C23 93.10(17) . . ?
C24 W4 C22 178.75(16) . . ?
C24 W4 C26 89.51(17) . . ?
C24 W4 C25 89.83(18) . . ?
W3 P2 W4 133.11(4) . . ?
S2 P2 W3 122.99(5) . . ?
S2 P2 W4 103.81(5) . . ?
W1 P1 W2 132.12(4) . . ?
S1 P1 W1 123.17(5) . . ?
S1 P1 W2 104.68(4) . . ?
C27 S2 P2 110.28(14) . . ?
C11 S1 P1 109.59(13) . . ?
O9 C9 W2 176.6(4) . . ?
O15 C21 W3 176.4(3) . . ?
O11 C17 W3 178.4(4) . . ?
O2 C2 W1 177.6(3) . . ?
O12 C18 W3 178.5(4) . . ?
O6 C6 W2 178.4(4) . . ?
O8 C8 W2 177.4(3) . . ?
O17 C23 W4 177.5(4) . . ?
O5 C5 W1 178.4(4) . . ?
O16 C22 W4 179.4(4) . . ?
O3 C3 W1 178.5(4) . . ?
O20 C26 W4 178.2(4) . . ?
C29 C28 H28 120.6 . . ?
C29 C28 C27 118.8(4) . . ?
C27 C28 H28 120.6 . . ?
O1 C1 W1 178.3(4) . . ?
O7 C7 W2 177.1(4) . . ?
C16 C11 S1 118.1(3) . . ?
C12 C11 S1 120.3(3) . . ?
C12 C11 C16 121.5(4) . . ?
O10 C10 W2 178.7(4) . . ?
O4 C4 W1 172.4(3) . . ?
O14 C20 W3 173.9(4) . . ?
O13 C19 W3 178.5(4) . . ?
O19 C25 W4 178.0(3) . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
O18 C24 W4 179.0(4) . . ?
C28 C27 S2 120.1(3) . . ?
C32 C27 S2 118.2(3) . . ?
C32 C27 C28 121.4(4) . . ?
C11 C16 H16 120.6 . . ?
C15 C16 C11 118.8(5) . . ?
C15 C16 H16 120.6 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.1(4) . . ?
C32 C31 H31 120.0 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.8 . . ?
C27 C32 C31 119.2(4) . . ?
C27 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(5) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(5) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.7(5) . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 S2 C27 C28 -76.7(4) . . . . ?
P2 S2 C27 C32 109.3(3) . . . . ?
P1 S1 C11 C16 102.4(3) . . . . ?
P1 S1 C11 C12 -81.7(3) . . . . ?
S2 C27 C32 C31 174.9(4) . . . . ?
S1 C11 C16 C15 176.9(3) . . . . ?
S1 C11 C12 C13 -177.6(3) . . . . ?
C28 C29 C30 C31 -1.8(7) . . . . ?
C28 C27 C32 C31 0.9(7) . . . . ?
C11 C16 C15 C14 -0.1(7) . . . . ?
C11 C12 C13 C14 1.6(7) . . . . ?
C29 C28 C27 S2 -175.5(3) . . . . ?
C29 C28 C27 C32 -1.7(7) . . . . ?
C27 C28 C29 C30 2.1(7) . . . . ?
C16 C11 C12 C13 -1.8(6) . . . . ?
C30 C31 C32 C27 -0.6(7) . . . . ?
C32 C31 C30 C29 1.0(7) . . . . ?
C12 C11 C16 C15 1.1(6) . . . . ?
C12 C13 C14 C15 -0.7(8) . . . . ?
C13 C14 C15 C16 0.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.373
_oxdiff_exptl_absorpt_empirical_full_min 0.754
####################################################################### 
# 
# 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_gl61_lena
_database_code_depnum_ccdc_archive 'CCDC 2083566'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_audit_creation_date             2020-07-10
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H5 As O10 S W2'
_chemical_formula_sum            'C16 H5 As O10 S W2'
_chemical_formula_weight         831.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         C16H5O10As1S1W2
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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.97820(10)
_cell_length_b                   16.3547(2)
_cell_length_c                   18.6493(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.533(2)
_cell_angle_gamma                90
_cell_volume                     2098.98(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10417
_cell_measurement_temperature    123.00(14)
_cell_measurement_theta_max      66.5740
_cell_measurement_theta_min      4.7890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    23.124
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.198
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -2 1 0.0916
4 6 -3 0.0923
0 -5 10 0.0073
0 -4 -11 0.0084
0 10 -5 0.0059
-4 1 4 0.0896

_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.017
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
-4.0011 -2.0071 0.9968 -0.3594 -0.2387 0.7960
4.0024 6.0095 -2.9938 0.0128 0.2884 -1.0141
-0.0069 -5.0045 9.9909 0.6751 0.4737 0.4932
0.0075 -3.9999 -10.9936 -0.0726 -0.9785 -0.1641
0.0035 10.0061 -4.9926 -0.8665 0.1243 -0.5453
-4.0031 0.9939 3.9958 -0.4742 0.1201 0.7648

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16040
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.816
_diffrn_reflns_theta_max         66.815
_diffrn_reflns_theta_min         3.617
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -27.00   0.50    4.00    --  -41.53 125.00 -30.00  132
  2  ω    -34.00  66.00   0.50    4.00    --   41.53 -38.00-150.00  200
  3  ω     82.00 134.00   0.50   17.50    --   93.50 178.00 -30.00  104
  4  ω     37.00  63.00   0.50   17.50    --   93.50 178.00 -30.00   52
  5  ω     67.00 117.00   0.50   17.50    --   93.50  15.00 -30.00  100
  6  ω     25.00  51.00   0.50   17.50    --   93.50 -93.00 157.32   52
  7  ω     11.00  83.00   0.50   17.50    --   93.50 -95.00 120.00  144
  8  ω     58.00 132.00   0.50   17.50    --   93.50 -93.00 157.32  148
  9  ω     76.00 166.00   0.50   17.50    --   93.50  30.00-150.00  180
 10  ω     18.00  80.00   0.50   17.50    --   93.50 -95.00   0.00  124
 11  ω     44.00  75.00   0.50   17.50    --   93.50 -45.00-120.00   62
 12  ω    143.00 171.00   0.50   17.50    --   93.50  15.00 -30.00   56
 13  ω     24.00  74.00   0.50   17.50    --   93.50 -45.00  90.00  100
 14  ω   -120.00  -8.00   0.50    4.00    --  -41.53 -77.00   0.00  224
 15  ω     12.00 115.00   0.50    4.00    --   41.53  57.00 150.00  206
 16  ω     12.00 115.00   0.50    4.00    --   41.53  57.00 -90.00  206
 17  ω     60.00 107.00   0.50   17.50    --   93.50  77.00 -30.00   94
 18  ω     63.00 168.00   0.50   17.50    --   93.50  61.00 120.00  210
 19  ω     66.00 168.00   0.50   17.50    --   93.50  45.00  60.00  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1332508000
_diffrn_orient_matrix_UB_12      -0.0705048000
_diffrn_orient_matrix_UB_13      0.0323478000
_diffrn_orient_matrix_UB_21      0.0533450000
_diffrn_orient_matrix_UB_22      0.0480976000
_diffrn_orient_matrix_UB_23      0.0715413000
_diffrn_orient_matrix_UB_31      -0.1716823000
_diffrn_orient_matrix_UB_32      -0.0398170000
_diffrn_orient_matrix_UB_33      0.0292997000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3472
_reflns_number_total             3697
_reflns_odcompleteness_completeness 98.49
_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 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.101
_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     271
_refine_ls_number_reflns         3697
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0163
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0145P)²+0.7859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0352
_refine_ls_wR_factor_ref         0.0360
_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:
 C6(H6), C2(H2), C5(H5), C3(H3), C4(H4)
;
_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 0.16618(2) 0.83415(2) 0.44394(2) 0.01372(5) Uani 1 1 d . . . . .
W2 W 0.47932(2) 0.78347(2) 0.67675(2) 0.01415(5) Uani 1 1 d . . . . .
As1 As 0.36261(5) 0.75455(2) 0.54488(2) 0.01368(8) Uani 1 1 d . . . . .
S1 S 0.42388(13) 0.63801(5) 0.49477(4) 0.02339(18) Uani 1 1 d . . . . .
O6 O 0.3013(4) 0.61771(14) 0.72795(13) 0.0272(6) Uani 1 1 d . . . . .
O4 O 0.5510(4) 0.85643(16) 0.37414(14) 0.0291(6) Uani 1 1 d . . . . .
O7 O 0.0734(4) 0.87396(15) 0.67131(15) 0.0291(6) Uani 1 1 d . . . . .
O5 O -0.0782(4) 0.94292(15) 0.31995(14) 0.0323(6) Uani 1 1 d . . . . .
O2 O -0.2059(4) 0.80799(17) 0.51985(15) 0.0331(6) Uani 1 1 d . . . . .
O9 O 0.8981(4) 0.69981(14) 0.69177(15) 0.0291(6) Uani 1 1 d . . . . .
O8 O 0.6586(4) 0.95102(15) 0.63099(17) 0.0360(7) Uani 1 1 d . . . . .
O1 O 0.0621(4) 0.68414(15) 0.33499(14) 0.0319(6) Uani 1 1 d . . . . .
O3 O 0.2557(4) 0.99731(14) 0.53600(15) 0.0333(6) Uani 1 1 d . . . . .
O10 O 0.6124(4) 0.84111(19) 0.83936(14) 0.0417(7) Uani 1 1 d . . . . .
C10 C 0.4151(5) 0.8498(2) 0.39895(18) 0.0207(7) Uani 1 1 d . . . . .
C9 C 0.2258(5) 0.9384(2) 0.50391(18) 0.0209(7) Uani 1 1 d . . . . .
C7 C 0.1005(5) 0.7355(2) 0.37683(19) 0.0219(7) Uani 1 1 d . . . . .
C15 C 0.7468(5) 0.72743(19) 0.68335(18) 0.0194(7) Uani 1 1 d . . . . .
C6 C 0.5819(5) 0.54164(19) 0.61223(19) 0.0228(7) Uani 1 1 d . . . . .
H6 H 0.454165 0.536690 0.623101 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2181(5) 0.84106(19) 0.67317(18) 0.0200(7) Uani 1 1 d . . . . .
C1 C 0.6152(5) 0.58796(18) 0.55306(18) 0.0196(7) Uani 1 1 d . . . . .
C12 C 0.3648(5) 0.6765(2) 0.70937(18) 0.0194(7) Uani 1 1 d . . . . .
C14 C 0.5957(5) 0.8911(2) 0.64644(19) 0.0220(7) Uani 1 1 d . . . . .
C16 C 0.5618(5) 0.8191(2) 0.78169(19) 0.0239(8) Uani 1 1 d . . . . .
C8 C -0.0762(5) 0.8168(2) 0.49180(19) 0.0219(7) Uani 1 1 d . . . . .
C11 C 0.0106(5) 0.9043(2) 0.36416(19) 0.0218(7) Uani 1 1 d . . . . .
C2 C 0.8019(5) 0.5927(2) 0.5356(2) 0.0263(8) Uani 1 1 d . . . . .
H2 H 0.824686 0.623237 0.494520 0.032 Uiso 1 1 calc R U . . .
C5 C 0.7354(6) 0.5028(2) 0.6552(2) 0.0293(9) Uani 1 1 d . . . . .
H5 H 0.713246 0.471583 0.695980 0.035 Uiso 1 1 calc R U . . .
C3 C 0.9537(6) 0.5525(2) 0.5789(2) 0.0324(9) Uani 1 1 d . . . . .
H3 H 1.080848 0.554821 0.567018 0.039 Uiso 1 1 calc R U . . .
C4 C 0.9207(6) 0.5092(2) 0.6391(2) 0.0325(9) Uani 1 1 d . . . . .
H4 H 1.026186 0.483550 0.669642 0.039 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 As1 2.5024(3) . ?
W1 C10 2.066(4) . ?
W1 C9 2.044(3) . ?
W1 C7 2.047(3) . ?
W1 C8 2.059(4) . ?
W1 C11 2.043(4) . ?
W2 As1 2.5043(3) . ?
W2 C15 2.065(4) . ?
W2 C13 2.043(4) . ?
W2 C12 2.057(3) . ?
W2 C14 2.057(3) . ?
W2 C16 2.032(4) . ?
As1 S1 2.1958(8) . ?
S1 C1 1.776(3) . ?
O6 C12 1.137(4) . ?
O4 C10 1.127(4) . ?
O7 C13 1.139(4) . ?
O5 C11 1.137(4) . ?
O2 C8 1.126(4) . ?
O9 C15 1.135(4) . ?
O8 C14 1.130(4) . ?
O1 C7 1.148(4) . ?
O3 C9 1.135(4) . ?
O10 C16 1.134(4) . ?
C6 H6 0.9500 . ?
C6 C1 1.389(5) . ?
C6 C5 1.382(5) . ?
C1 C2 1.396(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(6) . ?
C4 H4 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
C10 W1 As1 88.71(9) . . ?
C9 W1 As1 89.20(9) . . ?
C9 W1 C10 90.57(13) . . ?
C9 W1 C7 175.46(13) . . ?
C9 W1 C8 89.16(14) . . ?
C7 W1 As1 95.13(9) . . ?
C7 W1 C10 88.16(14) . . ?
C7 W1 C8 92.26(14) . . ?
C8 W1 As1 89.38(9) . . ?
C8 W1 C10 178.08(13) . . ?
C11 W1 As1 177.17(9) . . ?
C11 W1 C10 90.89(13) . . ?
C11 W1 C9 88.00(13) . . ?
C11 W1 C7 87.66(13) . . ?
C11 W1 C8 91.00(13) . . ?
C15 W2 As1 96.80(9) . . ?
C13 W2 As1 84.94(9) . . ?
C13 W2 C15 178.14(13) . . ?
C13 W2 C12 90.77(13) . . ?
C13 W2 C14 89.26(13) . . ?
C12 W2 As1 92.91(9) . . ?
C12 W2 C15 89.80(13) . . ?
C12 W2 C14 178.76(13) . . ?
C14 W2 As1 88.32(10) . . ?
C14 W2 C15 90.13(13) . . ?
C16 W2 As1 173.87(10) . . ?
C16 W2 C15 87.75(14) . . ?
C16 W2 C13 90.47(14) . . ?
C16 W2 C12 91.21(14) . . ?
C16 W2 C14 87.55(14) . . ?
W1 As1 W2 133.550(14) . . ?
S1 As1 W1 104.62(2) . . ?
S1 As1 W2 121.82(2) . . ?
C1 S1 As1 108.61(10) . . ?
O4 C10 W1 178.3(3) . . ?
O3 C9 W1 178.3(3) . . ?
O1 C7 W1 175.0(3) . . ?
O9 C15 W2 174.8(3) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C1 119.7(4) . . ?
O7 C13 W2 179.3(3) . . ?
C6 C1 S1 122.0(3) . . ?
C6 C1 C2 120.0(3) . . ?
C2 C1 S1 117.9(3) . . ?
O6 C12 W2 179.4(3) . . ?
O8 C14 W2 178.6(3) . . ?
O10 C16 W2 177.4(3) . . ?
O2 C8 W1 178.0(3) . . ?
O5 C11 W1 179.1(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As1 S1 C1 C6 82.6(3) . . . . ?
As1 S1 C1 C2 -100.8(3) . . . . ?
S1 C1 C2 C3 -178.3(3) . . . . ?
C6 C1 C2 C3 -1.5(5) . . . . ?
C6 C5 C4 C3 -1.7(5) . . . . ?
C1 C6 C5 C4 -0.7(5) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C2 C3 C4 C5 2.5(5) . . . . ?
C5 C6 C1 S1 178.9(2) . . . . ?
C5 C6 C1 C2 2.3(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 1.364
_oxdiff_exptl_absorpt_empirical_full_min 0.743
####################################################################### 
# 
# 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_gl13_ap_abs_ana
_database_code_depnum_ccdc_archive 'CCDC 2083568'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_audit_creation_date             2020-07-10
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C19 H11 O10 P Se W2)'
_chemical_formula_sum            'C38 H22 O20 P2 Se2 W4'
_chemical_formula_weight         1753.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H22O20P2Se2W4
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      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                   9.61900(10)
_cell_length_b                   15.3701(2)
_cell_length_c                   18.5803(3)
_cell_angle_alpha                66.5430(10)
_cell_angle_beta                 78.3160(10)
_cell_angle_gamma                72.3750(10)
_cell_volume                     2391.12(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22720
_cell_measurement_temperature    123.00(14)
_cell_measurement_theta_max      66.3910
_cell_measurement_theta_min      4.7990
_shelx_estimated_absorpt_T_max   0.070
_shelx_estimated_absorpt_T_min   0.029
_exptl_absorpt_coefficient_mu    20.365
_exptl_absorpt_correction_T_max  0.116
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.76a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 10 4 0.1475
4 -5 -2 0.1590
-3 7 2 0.2253
-6 -2 -4 0.1936
1 1 11 0.2414
6 2 5 0.1286
4 2 10 0.1870
-5 -2 -7 0.2109
1 9 7 0.1410
2 10 7 0.1437
-1 -10 -7 0.1378
2 -8 -6 0.1376
1 10 5 0.1295
1 9 -1 0.2065
0 5 -7 0.2591
-4 3 -6 0.2401
6 0 4 0.1388
-1 -5 7 0.1824
0 -1 -12 0.2416
-5 -2 -9 0.2046
-5 -4 -9 0.1941
0 -4 -12 0.2070
0 -7 -11 0.1665
-5 -6 -9 0.1870
-6 -4 -5 0.1857
1 -8 -8 0.1338
-6 -7 -4 0.2000
5 -2 0 0.1461

_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
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
0.8623 9.8219 3.9828 -0.7938 0.6082 -0.0028
4.0602 -5.2591 -1.5959 0.5262 -0.4049 -0.7478
-3.2025 6.6118 2.2322 -0.6190 0.4757 0.6250
-6.0701 -1.7880 -4.0700 -0.1432 -0.1897 0.9713
0.5956 0.6580 11.3554 0.6073 0.7928 -0.0518
5.9761 1.7940 4.7723 0.1825 0.2408 -0.9533
4.2288 1.5396 9.5101 0.4612 0.6038 -0.6502
-5.3079 -1.7336 -7.4219 -0.3344 -0.4388 0.8340
0.6924 9.4547 7.2269 -0.5667 0.8233 0.0317
1.6060 9.6453 7.3893 -0.5633 0.8179 -0.1170
-1.0568 -9.5555 -7.3105 0.5668 -0.8234 0.0272
1.5079 -8.1735 -6.2083 0.5246 -0.7632 -0.3772
0.8958 9.8302 5.1439 -0.7259 0.6878 -0.0043
0.6583 8.7360 -0.9602 -0.9725 0.2327 0.0002
-0.0117 5.2264 -6.8575 -0.9576 -0.2843 0.0461
-3.7077 3.0486 -6.1417 -0.7415 -0.2186 0.6343
5.6048 -0.4912 3.8872 0.3670 0.1066 -0.9241
-0.6667 -5.4040 6.6978 0.9566 0.2843 0.0637
0.0468 -1.4807 -11.5319 -0.5206 -0.8513 -0.0661
-4.9678 -2.2927 -8.5650 -0.3371 -0.5467 0.7664
-5.1126 -4.1738 -8.7704 -0.1520 -0.6252 0.7655
0.2369 -4.2517 -11.6405 -0.2302 -0.9639 -0.1339
0.2808 -6.6132 -10.6584 0.0786 -0.9826 -0.1683
-4.6787 -6.3334 -9.2199 0.0572 -0.7456 0.6640
-6.0658 -3.9717 -5.1567 0.0244 -0.3438 0.9387
0.9295 -7.9452 -8.3046 0.3682 -0.8849 -0.2853
-5.6680 -6.7307 -3.9993 0.3911 -0.3739 0.8410
5.3359 -2.3475 0.2146 0.3436 -0.2073 -0.9159

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29701
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.589
_diffrn_reflns_theta_max         66.589
_diffrn_reflns_theta_min         3.235
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2715
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00 101.00   0.50    1.00    --   41.19  57.00  30.00  178
  2  ω    -13.00  64.00   0.50    1.00    --   41.19 -38.00  60.00  154
  3  ω    -28.00  74.00   0.50    1.00    --   41.19 -77.00-120.00  204
  4  ω     29.00  67.00   0.50    2.00    --   93.50 -93.00 132.86   76
  5  ω     73.00 123.00   0.50    2.00    --   93.50 -93.00 -33.11  100
  6  ω     10.00  49.00   0.50    2.00    --   93.50 -15.00-150.00   78
  7  ω     12.00  39.00   0.50    2.00    --   93.50 -93.00 -33.11   54
  8  ω     23.00 120.00   0.50    2.00    --   93.50 -77.00-120.00  194
  9  ω     75.00 164.00   0.50    2.00    --   93.50  30.00-150.00  178
 10  ω     19.00  56.00   0.50    2.00    --   93.50 -61.00 -30.00   74
 11  ω     77.00 124.00   0.50    2.00    --   93.50 -61.00 -30.00   94
 12  ω     52.00  77.00   0.50    2.00    --   93.50 -45.00 -90.00   50
 13  ω     73.00 105.00   0.50    2.00    --   93.50 125.00 -30.00   64
 14  ω     85.00 111.00   0.50    2.00    --   93.50 -15.00-150.00   52
 15  ω     44.00  75.00   0.50    2.00    --   93.50-125.00 150.00   62
 16  ω    117.00 143.00   0.50    2.00    --   93.50 -15.00-150.00   52
 17  ω     37.00  68.00   0.50    2.00    --   93.50 -30.00 -60.00   62
 18  ω     83.00 131.00   0.50    2.00    --   93.50 -93.00 132.86   96
 19  ω     17.00  53.00   0.50    2.00    --   93.50 -77.00  60.00   72
 20  ω     66.00 120.00   0.50    2.00    --   93.50 -77.00  60.00  108
 21  ω     22.00  78.00   0.50    2.00    --   93.50 -61.00 -90.00  112
 22  ω     94.00 123.00   0.50    2.00    --   93.50 -61.00 -90.00   58
 23  ω     20.00  47.00   0.50    2.00    --   93.50-125.00 -90.00   54
 24  ω     58.00  92.00   0.50    2.00    --   93.50-125.00 -90.00   68
 25  ω     54.00 172.00   0.50    2.00    --   93.50  15.00 150.00  236
 26  ω     20.00  77.00   0.50    2.00    --   93.50 -45.00 120.00  114
 27  ω     97.00 123.00   0.50    2.00    --   93.50 -93.00-179.62   52
 28  ω    123.00 164.00   0.50    2.00    --   93.50 125.00 -30.00   82
 29  ω     51.00  77.00   0.50    2.00    --   93.50 -93.00-179.62   52
 30  ω   -120.00  -8.00   0.50    1.00    --  -41.19 -77.00  90.00  224
 31  ω      8.00 120.00   0.50    1.00    --   41.19  77.00-150.00  224
 32  ω     -3.00  95.00   0.50    1.00    --   41.19-125.00   0.00  196
 33  ω     12.00 115.00   0.50    1.00    --   41.19  57.00 120.00  206
 34  ω     12.00 115.00   0.50    1.00    --   41.19  57.00 -30.00  206
 35  ω     63.00 163.00   0.50    2.00    --   93.50  61.00   0.00  200
 36  ω     66.00 168.00   0.50    2.00    --   93.50  45.00 -60.00  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0153893000
_diffrn_orient_matrix_UB_12      -0.1060207000
_diffrn_orient_matrix_UB_13      0.0588169000
_diffrn_orient_matrix_UB_21      -0.0257199000
_diffrn_orient_matrix_UB_22      0.0361711000
_diffrn_orient_matrix_UB_23      0.0690690000
_diffrn_orient_matrix_UB_31      -0.1661083000
_diffrn_orient_matrix_UB_32      0.0129158000
_diffrn_orient_matrix_UB_33      0.0034044000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8226
_reflns_number_total             8372
_reflns_odcompleteness_completeness 97.90
_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 1.171.41.76a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.76a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.76a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.330
_refine_diff_density_min         -2.630
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       0.00082(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         8372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.224
_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)+(0.0494P)²+0.1860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0842
_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.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C15(H15), C34(H34), C13(H13)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C19(H19A,H19B,H19C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_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
W4 W 1.05553(2) 0.19343(2) 1.00016(2) 0.01361(8) Uani 1 1 d . . . . .
W3 W 0.59303(2) 0.30935(2) 0.93572(2) 0.01472(8) Uani 1 1 d . . . . .
W2 W 1.11858(2) 0.65803(2) 0.71227(2) 0.01578(8) Uani 1 1 d . . . . .
W1 W 0.65988(2) 0.79129(2) 0.64780(2) 0.01563(8) Uani 1 1 d . . . . .
Se2 Se 0.96120(5) 0.18928(4) 0.82288(3) 0.01975(12) Uani 1 1 d . . . . .
Se1 Se 1.02644(5) 0.69778(4) 0.51906(3) 0.02218(13) Uani 1 1 d . . . . .
P2 P 0.85262(12) 0.23756(8) 0.92196(6) 0.0136(2) Uani 1 1 d . . . . .
P1 P 0.91857(12) 0.71947(8) 0.62892(7) 0.0150(2) Uani 1 1 d . . . . .
O15 O 0.2551(4) 0.3967(3) 0.9767(2) 0.0288(8) Uani 1 1 d . . . . .
O5 O 0.3244(4) 0.8536(3) 0.7076(2) 0.0284(8) Uani 1 1 d . . . . .
O20 O 1.3202(4) 0.1437(3) 1.1001(2) 0.0299(8) Uani 1 1 d . . . . .
O3 O 0.7094(4) 0.6985(3) 0.8301(2) 0.0321(8) Uani 1 1 d . . . . .
O14 O 0.6091(5) 0.2233(4) 1.1207(2) 0.0484(12) Uani 1 1 d . . . . .
O17 O 1.2257(4) 0.3129(3) 0.8425(2) 0.0306(8) Uani 1 1 d . . . . .
O19 O 0.8820(4) 0.0698(3) 1.1527(2) 0.0287(8) Uani 1 1 d . . . . .
O9 O 0.9588(4) 0.8342(3) 0.7732(2) 0.0327(9) Uani 1 1 d . . . . .
O10 O 1.3762(4) 0.6038(3) 0.8178(3) 0.0351(9) Uani 1 1 d . . . . .
O12 O 0.5059(4) 0.4152(3) 0.7593(2) 0.0361(9) Uani 1 1 d . . . . .
O16 O 0.9097(5) 0.3792(3) 1.0504(3) 0.0353(9) Uani 1 1 d . . . . .
O11 O 0.5187(5) 0.1219(3) 0.9324(3) 0.0383(10) Uani 1 1 d . . . . .
O18 O 1.2082(4) -0.0037(3) 0.9669(2) 0.0320(9) Uani 1 1 d . . . . .
O1 O 0.5594(4) 0.9043(3) 0.4732(2) 0.0358(9) Uani 1 1 d . . . . .
O6 O 1.2869(5) 0.7960(3) 0.5676(2) 0.0369(9) Uani 1 1 d . . . . .
O4 O 0.5823(5) 0.6071(3) 0.6419(3) 0.0418(11) Uani 1 1 d . . . . .
O13 O 0.6451(5) 0.5069(3) 0.9326(3) 0.0414(10) Uani 1 1 d . . . . .
C26 C 1.1650(5) 0.2713(3) 0.8992(3) 0.0204(10) Uani 1 1 d . . . . .
C23 C 0.6061(5) 0.2516(4) 1.0545(3) 0.0282(12) Uani 1 1 d . . . . .
O7 O 1.2733(5) 0.4808(3) 0.6522(2) 0.0345(9) Uani 1 1 d . . . . .
O8 O 0.9605(5) 0.5073(3) 0.8531(3) 0.0385(10) Uani 1 1 d . . . . .
C30 C 0.8314(5) 0.2440(3) 0.7413(3) 0.0174(9) Uani 1 1 d . . . . .
C3 C 0.6923(5) 0.7297(4) 0.7653(3) 0.0249(11) Uani 1 1 d . . . . .
C29 C 1.2247(5) 0.1620(3) 1.0649(3) 0.0200(10) Uani 1 1 d . . . . .
O2 O 0.7141(5) 0.9915(3) 0.6378(3) 0.0453(11) Uani 1 1 d . . . . .
C16 C 0.8209(5) 0.7140(3) 0.4184(3) 0.0189(9) Uani 1 1 d . . . . .
C24 C 0.3755(5) 0.3646(3) 0.9624(3) 0.0219(10) Uani 1 1 d . . . . .
C28 C 0.9426(5) 0.1147(3) 1.0981(3) 0.0176(9) Uani 1 1 d . . . . .
C33 C 0.6652(5) 0.3183(4) 0.6130(3) 0.0217(10) Uani 1 1 d . . . . .
C35 C 0.7617(5) 0.1829(3) 0.7296(3) 0.0197(9) Uani 1 1 d . . . . .
C12 C 0.8888(5) 0.8660(4) 0.3925(3) 0.0227(10) Uani 1 1 d . . . . .
C11 C 0.8948(5) 0.7661(4) 0.4376(3) 0.0186(9) Uani 1 1 d . . . . .
C5 C 0.4451(5) 0.8338(3) 0.6847(3) 0.0197(10) Uani 1 1 d . . . . .
C10 C 1.2837(5) 0.6212(4) 0.7806(3) 0.0210(10) Uani 1 1 d . . . . .
C4 C 0.6124(5) 0.6708(4) 0.6453(3) 0.0264(11) Uani 1 1 d . . . . .
C14 C 0.7303(5) 0.8604(4) 0.3084(3) 0.0227(10) Uani 1 1 d . . . . .
C31 C 0.8207(5) 0.3415(3) 0.6890(3) 0.0206(10) Uani 1 1 d . . . . .
C9 C 1.0166(5) 0.7707(4) 0.7520(3) 0.0238(11) Uani 1 1 d . . . . .
C27 C 1.1531(5) 0.0677(4) 0.9771(3) 0.0204(10) Uani 1 1 d . . . . .
C21 C 0.5489(5) 0.3752(4) 0.8196(3) 0.0241(11) Uani 1 1 d . . . . .
C25 C 0.9611(6) 0.3149(4) 1.0303(3) 0.0244(11) Uani 1 1 d . . . . .
C32 C 0.7364(5) 0.3765(3) 0.6265(3) 0.0213(10) Uani 1 1 d . . . . .
H32 H 0.726628 0.442516 0.591464 0.026 Uiso 1 1 calc R U . . .
C15 C 0.7388(5) 0.7634(4) 0.3541(3) 0.0228(10) Uani 1 1 d . . . . .
H15 H 0.686326 0.729059 0.341170 0.027 Uiso 1 1 calc R U . . .
C34 C 0.6793(5) 0.2226(3) 0.6653(3) 0.0196(9) Uani 1 1 d . . . . .
H34 H 0.630726 0.182503 0.656930 0.024 Uiso 1 1 calc R U . . .
C6 C 1.2278(6) 0.7473(4) 0.6200(3) 0.0242(11) Uani 1 1 d . . . . .
C1 C 0.6055(5) 0.8614(4) 0.5331(3) 0.0240(10) Uani 1 1 d . . . . .
C37 C 0.5754(5) 0.3584(4) 0.5445(3) 0.0251(10) Uani 1 1 d . . . . .
H37A H 0.483657 0.403325 0.554819 0.038 Uiso 1 1 calc R U . . .
H37B H 0.553463 0.304440 0.537066 0.038 Uiso 1 1 calc R U . . .
H37C H 0.630399 0.393650 0.496791 0.038 Uiso 1 1 calc R U . . .
C22 C 0.6295(6) 0.4357(4) 0.9333(3) 0.0287(11) Uani 1 1 d . . . . .
C20 C 0.5469(5) 0.1865(4) 0.9347(3) 0.0253(11) Uani 1 1 d . . . . .
C19 C 0.8293(6) 0.6074(4) 0.4652(3) 0.0264(11) Uani 1 1 d . . . . .
H19A H 0.928770 0.568677 0.457116 0.040 Uiso 1 1 calc R U . . .
H19B H 0.759515 0.586549 0.447827 0.040 Uiso 1 1 calc R U . . .
H19C H 0.805255 0.597623 0.521323 0.040 Uiso 1 1 calc R U . . .
C2 C 0.6960(6) 0.9203(4) 0.6410(3) 0.0278(11) Uani 1 1 d . . . . .
C36 C 0.8922(6) 0.4079(4) 0.7022(3) 0.0296(11) Uani 1 1 d . . . . .
H36A H 0.848416 0.418173 0.751481 0.044 Uiso 1 1 calc R U . . .
H36B H 0.877354 0.471007 0.658216 0.044 Uiso 1 1 calc R U . . .
H36C H 0.997407 0.377822 0.705337 0.044 Uiso 1 1 calc R U . . .
C13 C 0.8060(5) 0.9101(4) 0.3286(3) 0.0242(10) Uani 1 1 d . . . . .
H13 H 0.800730 0.976964 0.297353 0.029 Uiso 1 1 calc R U . . .
C8 C 1.0139(5) 0.5622(4) 0.8041(3) 0.0254(11) Uani 1 1 d . . . . .
C38 C 0.7775(6) 0.0769(4) 0.7817(3) 0.0274(11) Uani 1 1 d . . . . .
H38A H 0.875217 0.038637 0.770025 0.041 Uiso 1 1 calc R U . . .
H38B H 0.702983 0.052336 0.771953 0.041 Uiso 1 1 calc R U . . .
H38C H 0.764684 0.070704 0.837089 0.041 Uiso 1 1 calc R U . . .
C17 C 0.9657(7) 0.9244(4) 0.4127(4) 0.0346(12) Uani 1 1 d . . . . .
H17A H 0.923219 0.929353 0.463963 0.052 Uiso 1 1 calc R U . . .
H17B H 0.953538 0.990175 0.372193 0.052 Uiso 1 1 calc R U . . .
H17C H 1.070200 0.891635 0.415130 0.052 Uiso 1 1 calc R U . . .
C7 C 1.2182(5) 0.5448(4) 0.6735(3) 0.0236(11) Uani 1 1 d . . . . .
C18 C 0.6404(6) 0.9122(4) 0.2388(3) 0.0329(12) Uani 1 1 d . . . . .
H18A H 0.601501 0.865184 0.230549 0.049 Uiso 1 1 calc R U . . .
H18B H 0.702161 0.941381 0.191558 0.049 Uiso 1 1 calc R U . . .
H18C H 0.558997 0.963810 0.248900 0.049 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
W4 P2 2.4380(10) . ?
W4 C26 2.058(5) . ?
W4 C29 2.044(5) . ?
W4 C28 2.049(5) . ?
W4 C27 2.049(5) . ?
W4 C25 2.055(6) . ?
W3 P2 2.4115(11) . ?
W3 C23 2.040(5) . ?
W3 C24 2.045(5) . ?
W3 C21 2.058(5) . ?
W3 C22 2.057(5) . ?
W3 C20 2.074(5) . ?
W2 P1 2.4360(11) . ?
W2 C10 2.038(5) . ?
W2 C9 2.051(5) . ?
W2 C6 2.048(5) . ?
W2 C8 2.073(6) . ?
W2 C7 2.044(5) . ?
W1 P1 2.4134(11) . ?
W1 C3 2.052(6) . ?
W1 C5 2.032(5) . ?
W1 C4 2.057(5) . ?
W1 C1 2.064(5) . ?
W1 C2 2.066(5) . ?
Se2 P2 2.2068(12) . ?
Se2 C30 1.917(4) . ?
Se1 P1 2.1974(13) . ?
Se1 C11 1.924(4) . ?
O15 C24 1.136(6) . ?
O5 C5 1.145(6) . ?
O20 C29 1.136(6) . ?
O3 C3 1.131(7) . ?
O14 C23 1.133(7) . ?
O17 C26 1.140(6) . ?
O19 C28 1.137(6) . ?
O9 C9 1.142(7) . ?
O10 C10 1.140(6) . ?
O12 C21 1.136(6) . ?
O16 C25 1.133(7) . ?
O11 C20 1.124(7) . ?
O18 C27 1.136(6) . ?
O1 C1 1.144(7) . ?
O6 C6 1.134(7) . ?
O4 C4 1.128(7) . ?
O13 C22 1.145(7) . ?
O7 C7 1.145(7) . ?
O8 C8 1.125(7) . ?
C30 C35 1.409(7) . ?
C30 C31 1.410(7) . ?
O2 C2 1.136(7) . ?
C16 C11 1.397(7) . ?
C16 C15 1.387(7) . ?
C16 C19 1.503(7) . ?
C33 C32 1.397(7) . ?
C33 C34 1.386(7) . ?
C33 C37 1.498(7) . ?
C35 C34 1.393(7) . ?
C35 C38 1.506(6) . ?
C12 C11 1.416(7) . ?
C12 C13 1.385(7) . ?
C12 C17 1.509(7) . ?
C14 C15 1.377(7) . ?
C14 C13 1.389(7) . ?
C14 C18 1.507(7) . ?
C31 C32 1.385(7) . ?
C31 C36 1.505(7) . ?
C32 H32 0.9500 . ?
C15 H15 0.9500 . ?
C34 H34 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C13 H13 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
C26 W4 P2 87.44(13) . . ?
C29 W4 P2 177.82(13) . . ?
C29 W4 C26 91.55(19) . . ?
C29 W4 C28 90.34(18) . . ?
C29 W4 C27 88.61(18) . . ?
C29 W4 C25 88.72(19) . . ?
C28 W4 P2 90.72(12) . . ?
C28 W4 C26 177.85(17) . . ?
C28 W4 C27 88.97(19) . . ?
C28 W4 C25 88.76(19) . . ?
C27 W4 P2 93.32(13) . . ?
C27 W4 C26 90.05(19) . . ?
C27 W4 C25 176.48(19) . . ?
C25 W4 P2 89.39(13) . . ?
C25 W4 C26 92.3(2) . . ?
C23 W3 P2 87.14(14) . . ?
C23 W3 C24 85.6(2) . . ?
C23 W3 C21 171.90(19) . . ?
C23 W3 C22 88.9(2) . . ?
C23 W3 C20 93.1(2) . . ?
C24 W3 P2 172.68(14) . . ?
C24 W3 C21 86.3(2) . . ?
C24 W3 C22 87.6(2) . . ?
C24 W3 C20 90.26(19) . . ?
C21 W3 P2 100.96(14) . . ?
C21 W3 C20 86.9(2) . . ?
C22 W3 P2 91.41(15) . . ?
C22 W3 C21 90.8(2) . . ?
C22 W3 C20 177.0(2) . . ?
C20 W3 P2 90.97(14) . . ?
C10 W2 P1 174.11(14) . . ?
C10 W2 C9 88.72(19) . . ?
C10 W2 C6 90.1(2) . . ?
C10 W2 C8 89.7(2) . . ?
C10 W2 C7 91.54(19) . . ?
C9 W2 P1 86.34(13) . . ?
C9 W2 C8 91.9(2) . . ?
C6 W2 P1 86.78(14) . . ?
C6 W2 C9 90.8(2) . . ?
C6 W2 C8 177.3(2) . . ?
C8 W2 P1 93.70(14) . . ?
C7 W2 P1 93.44(13) . . ?
C7 W2 C9 179.2(2) . . ?
C7 W2 C6 89.9(2) . . ?
C7 W2 C8 87.4(2) . . ?
C3 W1 P1 84.35(14) . . ?
C3 W1 C4 94.5(2) . . ?
C3 W1 C1 173.86(19) . . ?
C3 W1 C2 90.5(2) . . ?
C5 W1 P1 169.29(14) . . ?
C5 W1 C3 85.5(2) . . ?
C5 W1 C4 87.14(19) . . ?
C5 W1 C1 88.6(2) . . ?
C5 W1 C2 91.0(2) . . ?
C4 W1 P1 90.34(14) . . ?
C4 W1 C1 86.8(2) . . ?
C4 W1 C2 174.5(2) . . ?
C1 W1 P1 101.66(14) . . ?
C1 W1 C2 88.0(2) . . ?
C2 W1 P1 92.45(15) . . ?
C30 Se2 P2 109.08(14) . . ?
C11 Se1 P1 109.85(14) . . ?
W3 P2 W4 134.90(5) . . ?
Se2 P2 W4 102.22(4) . . ?
Se2 P2 W3 122.85(5) . . ?
W1 P1 W2 133.23(5) . . ?
Se1 P1 W2 103.50(5) . . ?
Se1 P1 W1 123.27(5) . . ?
O17 C26 W4 178.5(4) . . ?
O14 C23 W3 177.0(5) . . ?
C35 C30 Se2 119.2(3) . . ?
C35 C30 C31 121.3(4) . . ?
C31 C30 Se2 119.1(3) . . ?
O3 C3 W1 178.0(4) . . ?
O20 C29 W4 178.9(5) . . ?
C11 C16 C19 121.6(4) . . ?
C15 C16 C11 118.0(4) . . ?
C15 C16 C19 120.4(4) . . ?
O15 C24 W3 179.0(4) . . ?
O19 C28 W4 178.9(4) . . ?
C32 C33 C37 121.0(4) . . ?
C34 C33 C32 117.9(4) . . ?
C34 C33 C37 121.1(4) . . ?
C30 C35 C38 122.7(4) . . ?
C34 C35 C30 117.7(4) . . ?
C34 C35 C38 119.6(4) . . ?
C11 C12 C17 122.5(5) . . ?
C13 C12 C11 117.2(4) . . ?
C13 C12 C17 120.3(5) . . ?
C16 C11 Se1 119.5(4) . . ?
C16 C11 C12 121.4(4) . . ?
C12 C11 Se1 118.7(3) . . ?
O5 C5 W1 177.0(4) . . ?
O10 C10 W2 177.7(4) . . ?
O4 C4 W1 177.2(5) . . ?
C15 C14 C13 118.1(4) . . ?
C15 C14 C18 121.4(5) . . ?
C13 C14 C18 120.5(5) . . ?
C30 C31 C36 121.6(4) . . ?
C32 C31 C30 118.0(4) . . ?
C32 C31 C36 120.3(4) . . ?
O9 C9 W2 179.0(4) . . ?
O18 C27 W4 177.6(4) . . ?
O12 C21 W3 171.0(4) . . ?
O16 C25 W4 176.9(4) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 C33 122.4(4) . . ?
C31 C32 H32 118.8 . . ?
C16 C15 H15 118.8 . . ?
C14 C15 C16 122.5(5) . . ?
C14 C15 H15 118.8 . . ?
C33 C34 C35 122.7(4) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
O6 C6 W2 178.3(4) . . ?
O1 C1 W1 172.0(4) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O13 C22 W3 177.8(5) . . ?
O11 C20 W3 177.7(5) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C2 W1 179.1(6) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C12 C13 C14 122.7(5) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
O8 C8 W2 177.3(5) . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 C7 W2 179.4(5) . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se2 C30 C35 C34 -174.0(4) . . . . ?
Se2 C30 C35 C38 3.7(7) . . . . ?
Se2 C30 C31 C32 174.3(3) . . . . ?
Se2 C30 C31 C36 -8.5(6) . . . . ?
C30 C35 C34 C33 0.6(7) . . . . ?
C30 C31 C32 C33 -1.3(7) . . . . ?
C35 C30 C31 C32 1.5(7) . . . . ?
C35 C30 C31 C36 178.6(5) . . . . ?
C11 C16 C15 C14 1.3(7) . . . . ?
C11 C12 C13 C14 0.3(7) . . . . ?
C31 C30 C35 C34 -1.2(7) . . . . ?
C31 C30 C35 C38 176.6(5) . . . . ?
C32 C33 C34 C35 -0.4(7) . . . . ?
C15 C16 C11 Se1 -173.5(4) . . . . ?
C15 C16 C11 C12 -1.0(7) . . . . ?
C15 C14 C13 C12 0.0(7) . . . . ?
C34 C33 C32 C31 0.8(7) . . . . ?
C37 C33 C32 C31 -179.7(5) . . . . ?
C37 C33 C34 C35 -180.0(5) . . . . ?
C19 C16 C11 Se1 6.4(6) . . . . ?
C19 C16 C11 C12 178.8(5) . . . . ?
C19 C16 C15 C14 -178.5(5) . . . . ?
C36 C31 C32 C33 -178.5(5) . . . . ?
C13 C12 C11 Se1 172.7(4) . . . . ?
C13 C12 C11 C16 0.2(7) . . . . ?
C13 C14 C15 C16 -0.8(8) . . . . ?
C38 C35 C34 C33 -177.2(5) . . . . ?
C17 C12 C11 Se1 -8.4(7) . . . . ?
C17 C12 C11 C16 179.0(5) . . . . ?
C17 C12 C13 C14 -178.6(5) . . . . ?
C18 C14 C15 C16 179.9(5) . . . . ?
C18 C14 C13 C12 179.3(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 3.491
_oxdiff_exptl_absorpt_empirical_full_min 0.595
_vrf_PLAT972_gl13_ap_abs_ana     
;
PROBLEM: Check Calcd Resid. Dens.  0.94A   From W4             -2.73 eA-3  
RESPONSE: The larger than expected residual density minimum near the 
W atoms is caused by relicts from the absorption correction. 
;
####################################################################### 
# 
# 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_gl7_2_lena
_database_code_depnum_ccdc_archive 'CCDC 2083570'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_audit_creation_date             2020-07-10
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H10 O8 Se2 W2'
_chemical_formula_sum            'C20 H10 O8 Se2 W2'
_chemical_formula_weight         903.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H10 Se2 W2 O8'
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'
O O 0.0492 0.0322 '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           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                   18.3332(5)
_cell_length_b                   7.2060(2)
_cell_length_c                   17.1601(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.976(4)
_cell_angle_gamma                90
_cell_volume                     2209.11(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1885
_cell_measurement_temperature    123.00(14)
_cell_measurement_theta_max      71.2320
_cell_measurement_theta_min      4.9500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    23.147
_exptl_absorpt_correction_T_max  0.590
_exptl_absorpt_correction_T_min  0.126
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1640
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -5 1 0.0147
-10 2 -1 0.0213
-9 -3 -1 0.0273
7 1 -10 0.0605
6 -2 6 0.0267
8 3 0 0.0128
10 -2 1 0.0110
-7 0 10 0.0498
-2 5 -1 0.0147

_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.029
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
2.0127 -5.0000 0.9909 -0.0957 -0.4448 0.9911
-10.3411 1.8472 -1.0563 -0.6661 0.6338 -0.3933
-8.7213 -2.9979 -0.5794 -0.8129 0.1957 0.5473
6.9654 1.0041 -10.0120 -0.1146 -0.7938 -0.6039
6.3143 -2.1367 6.4397 0.7234 -0.1727 0.6704
8.1340 3.3443 -0.2259 0.7410 -0.1786 -0.6462
9.9213 -2.0999 1.4029 0.6449 -0.6139 0.4557
-6.9673 -0.0043 10.0137 0.1741 0.8718 0.4139
-2.0127 5.0000 -0.9909 0.0957 0.4448 -0.9911

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4009
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.958
_diffrn_reflns_theta_min         4.951
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5431
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 115.00   0.50   10.00    --   41.44  57.00 -90.00   50
  2  ω     69.00 101.00   0.50   10.00    --   41.44 135.00 175.00   64
  3  ω     27.00 116.00   0.50   10.00    --   41.44  38.00-180.00  178
  4  ω     18.00  77.00   0.50   10.00    --   41.44  57.00 -90.00  118
  5  ω     61.00  92.00   0.50   35.00    --  108.74-135.00 -70.00   62
  6  ω     79.00 178.00   0.50   35.00    --  108.74  30.00-180.00  198
  7  ω     38.00  65.00   0.50   35.00    --  108.74 -30.00 150.00   54
  8  ω     32.00  69.00   0.50   35.00    --  108.74 -30.00   0.00   74
  9  ω     82.00 168.00   0.50   35.00    --  108.74  30.00 -90.00  172
 10  ω     37.00  91.00   0.50   35.00    --  108.74-125.00 -30.00  108
 11  ω    -99.00 -18.00   0.50   10.00    --  -41.44 125.00 120.00  162
 12  ω    -34.00  59.00   0.50   10.00    --   41.44 -38.00-120.00  186
 13  ω     12.00  26.00   0.50   10.00    --   41.44  57.00  30.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0684138000
_diffrn_orient_matrix_UB_12      0.0595723000
_diffrn_orient_matrix_UB_13      0.0650163000
_diffrn_orient_matrix_UB_21      -0.0525526000
_diffrn_orient_matrix_UB_22      0.0778282000
_diffrn_orient_matrix_UB_23      0.0505297000
_diffrn_orient_matrix_UB_31      -0.0001317000
_diffrn_orient_matrix_UB_32      -0.1901278000
_diffrn_orient_matrix_UB_33      0.0411566000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1852
_reflns_number_total             2077
_reflns_odcompleteness_completeness 96.46
_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 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.626
_refine_diff_density_min         -1.469
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2077
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.054
_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)+(0.0605P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1019
_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:
 C5(H5), C2(H2), C4(H4), C6(H6), C3(H3)
;
_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 0.46963(2) 0.61033(4) 0.56070(2) 0.02490(15) Uani 1 1 d . . . . .
Se1 Se 0.58245(4) 0.70390(10) 0.50158(5) 0.0268(2) Uani 1 1 d . . . . .
O1 O 0.3622(3) 0.8387(8) 0.4233(3) 0.0377(12) Uani 1 1 d . . . . .
O4 O 0.5684(4) 0.3865(8) 0.7054(4) 0.0423(15) Uani 1 1 d . . . . .
O2 O 0.3380(4) 0.5901(9) 0.6517(4) 0.0442(15) Uani 1 1 d . . . . .
O3 O 0.5078(3) 0.9789(9) 0.6606(4) 0.0453(15) Uani 1 1 d . . . . .
C1 C 0.6761(4) 0.6540(10) 0.5789(4) 0.0255(14) Uani 1 1 d . . . . .
C7 C 0.4007(4) 0.7575(11) 0.4712(5) 0.0301(15) Uani 1 1 d . . . . .
C5 C 0.8012(4) 0.5404(11) 0.6067(5) 0.0351(17) Uani 1 1 d . . . . .
H5 H 0.840586 0.478267 0.589540 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3844(5) 0.5968(10) 0.6184(5) 0.0326(17) Uani 1 1 d . . . . .
C10 C 0.5352(4) 0.4616(11) 0.6532(5) 0.0304(15) Uani 1 1 d . . . . .
C2 C 0.6868(4) 0.7227(12) 0.6563(5) 0.0356(17) Uani 1 1 d . . . . .
H2 H 0.647486 0.786763 0.672629 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4958(4) 0.8453(11) 0.6247(5) 0.0311(15) Uani 1 1 d . . . . .
C4 C 0.8132(4) 0.6061(10) 0.6851(5) 0.0340(18) Uani 1 1 d . . . . .
H4 H 0.860304 0.588673 0.721002 0.041 Uiso 1 1 calc R U . . .
C6 C 0.7334(4) 0.5640(11) 0.5538(5) 0.0332(16) Uani 1 1 d . . . . .
H6 H 0.725915 0.518995 0.500541 0.040 Uiso 1 1 calc R U . . .
C3 C 0.7556(5) 0.6975(12) 0.7101(5) 0.0386(18) Uani 1 1 d . . . . .
H3 H 0.763003 0.742331 0.763331 0.046 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 W1 3.0247(6) 5_666 ?
W1 Se1 2.5891(8) . ?
W1 Se1 2.5929(8) 5_666 ?
W1 C7 2.052(8) . ?
W1 C8 2.031(8) . ?
W1 C10 2.063(8) . ?
W1 C9 2.016(8) . ?
Se1 C1 1.953(7) . ?
O1 C7 1.121(10) . ?
O4 C10 1.105(10) . ?
O2 C8 1.127(10) . ?
O3 C9 1.138(10) . ?
C1 C2 1.390(11) . ?
C1 C6 1.382(10) . ?
C5 H5 0.9500 . ?
C5 C4 1.396(12) . ?
C5 C6 1.376(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(12) . ?
C4 H4 0.9500 . ?
C4 C3 1.392(11) . ?
C6 H6 0.9500 . ?
C3 H3 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 W1 54.231(19) 5_666 5_666 ?
Se1 W1 W1 54.347(19) . 5_666 ?
Se1 W1 Se1 108.58(2) . 5_666 ?
C7 W1 W1 90.9(2) . 5_666 ?
C7 W1 Se1 89.1(2) . . ?
C7 W1 Se1 92.0(2) . 5_666 ?
C7 W1 C10 177.5(3) . . ?
C8 W1 W1 138.8(2) . 5_666 ?
C8 W1 Se1 84.6(2) . 5_666 ?
C8 W1 Se1 166.7(2) . . ?
C8 W1 C7 88.7(3) . . ?
C8 W1 C10 88.8(3) . . ?
C10 W1 W1 90.9(2) . 5_666 ?
C10 W1 Se1 87.7(2) . 5_666 ?
C10 W1 Se1 93.3(2) . . ?
C9 W1 W1 137.5(2) . 5_666 ?
C9 W1 Se1 168.0(2) . 5_666 ?
C9 W1 Se1 83.2(2) . . ?
C9 W1 C7 90.3(3) . . ?
C9 W1 C8 83.7(3) . . ?
C9 W1 C10 89.5(3) . . ?
W1 Se1 W1 71.42(2) . 5_666 ?
C1 Se1 W1 107.8(2) . 5_666 ?
C1 Se1 W1 110.1(2) . . ?
C2 C1 Se1 119.8(5) . . ?
C6 C1 Se1 119.2(6) . . ?
C6 C1 C2 120.7(7) . . ?
O1 C7 W1 178.6(7) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C6 C5 C4 121.1(7) . . ?
O2 C8 W1 178.7(8) . . ?
O4 C10 W1 176.3(7) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(7) . . ?
C3 C2 H2 120.1 . . ?
O3 C9 W1 177.5(7) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(7) . . ?
C3 C4 H4 120.3 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.3(8) . . ?
C5 C6 H6 120.3 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(8) . . ?
C4 C3 H3 120.2 . . ?

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
Se1 C1 C2 C3 -175.8(6) . . . . ?
Se1 C1 C6 C5 175.4(6) . . . . ?
C1 C2 C3 C4 1.1(13) . . . . ?
C5 C4 C3 C2 -0.3(12) . . . . ?
C2 C1 C6 C5 0.9(12) . . . . ?
C4 C5 C6 C1 -0.2(12) . . . . ?
C6 C1 C2 C3 -1.4(12) . . . . ?
C6 C5 C4 C3 -0.1(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 1.327
_oxdiff_exptl_absorpt_empirical_full_min 0.718
####################################################################### 
# 
# 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_gl19_ap_abs_ana
_database_code_depnum_ccdc_archive 'CCDC 2083569'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_audit_creation_date             2020-07-13
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C19 H11 As O10 Se W2)'
_chemical_formula_sum            'C38 H22 As2 O20 Se2 W4'
_chemical_formula_weight         1841.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H22As2O20Se2W4
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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   9.7509(2)
_cell_length_b                   15.2808(5)
_cell_length_c                   18.6934(7)
_cell_angle_alpha                66.459(3)
_cell_angle_beta                 78.315(2)
_cell_angle_gamma                72.751(2)
_cell_volume                     2427.41(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17988
_cell_measurement_temperature    123.2(4)
_cell_measurement_theta_max      73.9130
_cell_measurement_theta_min      4.7390
_shelx_estimated_absorpt_T_max   0.109
_shelx_estimated_absorpt_T_min   0.035
_exptl_absorpt_coefficient_mu    20.952
_exptl_absorpt_correction_T_max  0.192
_exptl_absorpt_correction_T_min  0.015
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.76a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 3 -1 0.1532
0 -5 -12 0.2098
5 -4 0 0.1716
-2 5 10 0.1741
3 1 11 0.2622
5 7 8 0.1438
-3 -9 0 0.1157
2 9 -1 0.1042
3 9 0 0.0938
2 10 3 0.0706
0 9 1 0.0995
3 -5 -8 0.2084
6 1 1 0.1315
-3 1 9 0.1921
-5 0 6 0.1616
-6 -1 -1 0.1409
0 -1 -11 0.2105
-6 -2 -2 0.1328
-6 -3 3 0.1316
6 4 3 0.1206
-3 -3 7 0.1928
-6 -4 0 0.1120
0 1 -10 0.1957
6 6 6 0.1206
-5 -7 -1 0.0860
-4 -8 -1 0.0822
-3 -9 -8 0.1760
-1 -9 -8 0.1832
5 -4 -3 0.1682
6 0 -1 0.1291
6 4 1 0.1182
2 9 10 0.1541

_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.332
_exptl_crystal_size_min          0.19
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
-5.0009 2.9892 -1.0070 -0.5401 -0.6151 -0.5354
0.0033 -5.0032 -11.9987 0.5218 0.4780 -0.7411
5.0012 -3.9891 0.0071 0.6453 0.6440 0.4945
-2.0032 4.9988 9.9960 -0.6119 -0.6704 0.4472
2.9978 1.0102 11.0030 0.0340 -0.0741 1.0184
4.9981 7.0084 8.0063 -0.5134 0.4696 0.7143
-2.9994 -8.9997 -0.0043 0.8185 -0.6010 0.1111
1.9995 8.9975 -0.9970 -0.8635 0.5049 -0.2580
2.9994 8.9997 0.0043 -0.8185 0.6010 -0.1111
1.9984 9.9990 3.0026 -0.9669 0.3330 0.0129
-0.0013 8.9952 0.9999 -0.9513 0.1218 -0.2453
3.0029 -4.9961 -7.9948 0.6575 0.7189 -0.2236
6.0006 1.0101 1.0085 0.1616 0.8343 0.4626
-3.0026 0.9990 8.9947 -0.2339 -0.8419 0.4433
-5.0022 -0.0054 5.9922 -0.2188 -1.0054 0.1086
-6.0006 -1.0101 -1.0085 -0.1616 -0.8343 -0.4626
0.0026 -1.0051 -10.9988 0.0993 0.5057 -0.8075
-6.0002 -2.0100 -2.0083 -0.0564 -0.8055 -0.5035
-6.0013 -3.0068 2.9911 0.0523 -1.0627 -0.0844
5.9998 4.0093 3.0082 -0.1546 0.7954 0.5086
-3.0017 -2.9997 6.9949 0.1880 -0.8218 0.4331
-6.0005 -4.0078 -0.0086 0.1563 -0.9385 -0.2786
0.0022 0.9942 -9.9989 -0.1116 0.4956 -0.8024
5.9989 6.0097 6.0079 -0.3643 0.6900 0.6671
-4.9997 -7.0048 -1.0071 0.5175 -0.8034 -0.1777
-3.9995 -8.0025 -1.0056 0.6677 -0.6784 -0.0716
-2.9976 -9.0039 -8.0034 0.8138 -0.2196 -0.5022
-0.9973 -9.0005 -8.0006 0.9027 0.0681 -0.3617
5.0019 -3.9907 -2.9925 0.6436 0.7870 0.2645
6.0012 0.0097 -0.9913 0.2662 0.9108 0.3450
6.0002 4.0083 1.0085 -0.1557 0.8908 0.3553
1.9970 9.0032 10.0018 -0.8571 -0.0196 0.5853

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24588
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.127
_diffrn_reflns_theta_min         3.250
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.2(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5431
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00 115.00   0.50    1.00    --   41.44  57.00 -90.00  198
  2  ω     -2.00  96.00   0.50    1.00    --   41.44-125.00  60.00  196
  3  ω    -34.00  59.00   0.50    1.00    --   41.44 -38.00 120.00  186
  4  ω     79.00 178.00   0.50    2.00    --  108.74  77.00 -30.00  198
  5  ω     75.00 165.00   0.50    2.00    --  108.74  77.00  30.00  180
  6  ω     78.00 170.00   0.50    2.00    --  108.74  30.00 120.00  184
  7  ω    151.00 178.00   0.50    2.00    --  108.74  77.00   0.00   54
  8  ω     75.00 148.00   0.50    2.00    --  108.74  77.00   0.00  146
  9  ω     29.00 142.00   0.50    2.00    --  108.74 -93.00 139.09  226
 10  ω     38.00  69.00   0.50    2.00    --  108.74 -30.00  90.00   62
 11  ω     34.00  68.00   0.50    2.00    --  108.74 -45.00-120.00   68
 12  ω     36.00 147.00   0.50    2.00    --  108.74 -91.00 -38.82  222
 13  ω   -115.00 -12.00   0.50    1.00    --  -41.44 -57.00-180.00  206
 14  ω   -120.00  -8.00   0.50    1.00    --  -41.44 -77.00 120.00  224
 15  ω     12.00 115.00   0.50    1.00    --   41.44  57.00  30.00  206
 16  ω   -160.00 -50.00   0.50    2.00    --  -83.00 -72.00-173.92  220
 17  ω   -162.00 -49.00   0.50    2.00    --  -83.00 -77.00 -53.04  226
 18  ω     31.00  69.00   0.50    2.00    --  108.74 -30.00 -60.00   76
 19  ω     78.00 178.00   0.50    2.00    --  108.74  30.00 -90.00  200
 20  ω     34.00  74.00   0.50    2.00    --  108.74 -42.00  14.00   80
 21  ω     31.00  69.00   0.50    2.00    --  108.74 -30.00 -30.00   76
 22  ω   -120.00 -63.00   0.50    1.00    --  -41.44 -77.00  60.00  114
 23  ω    -99.00 -18.00   0.50    1.00    --  -41.44 125.00-180.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0446273000
_diffrn_orient_matrix_UB_12      -0.1058188000
_diffrn_orient_matrix_UB_13      0.0006494000
_diffrn_orient_matrix_UB_21      0.1438734000
_diffrn_orient_matrix_UB_22      0.0188563000
_diffrn_orient_matrix_UB_23      -0.0476629000
_diffrn_orient_matrix_UB_31      0.0702242000
_diffrn_orient_matrix_UB_32      -0.0357829000
_diffrn_orient_matrix_UB_33      0.0767064000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8822
_reflns_number_total             9207
_reflns_odcompleteness_completeness 97.80
_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 1.171.41.76a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.76a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.76a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.655
_refine_diff_density_min         -2.108
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       0.00059(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         9207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.193
_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)+(0.0490P)²+0.7297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0935
_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.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C15(H15), C32(H32), C13(H13)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C17(H17A,H17B,H17C), C38(H38A,H38B,
 H38C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C)
;
_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
W3 W 0.43926(2) 0.80812(2) -0.00186(2) 0.01580(8) Uani 1 1 d . . . . .
W4 W 0.91368(2) 0.69128(2) 0.06298(2) 0.01709(8) Uani 1 1 d . . . . .
W1 W 0.37897(2) 0.34593(2) 0.28438(2) 0.01817(8) Uani 1 1 d . . . . .
W2 W 0.84730(2) 0.20921(2) 0.35136(2) 0.01815(8) Uani 1 1 d . . . . .
Se2 Se 0.53539(6) 0.81070(4) 0.18194(4) 0.02318(14) Uani 1 1 d . . . . .
As2 As 0.64788(5) 0.76341(4) 0.07680(3) 0.01592(13) Uani 1 1 d . . . . .
As1 As 0.58280(6) 0.28329(4) 0.36970(4) 0.01708(13) Uani 1 1 d . . . . .
Se1 Se 0.46965(6) 0.30328(5) 0.48536(4) 0.02501(14) Uani 1 1 d . . . . .
O13 O 0.6166(5) 0.9286(3) -0.1537(3) 0.0306(10) Uani 1 1 d . . . . .
O20 O 1.2447(4) 0.6030(3) 0.0233(3) 0.0309(10) Uani 1 1 d . . . . .
O15 O 0.1796(4) 0.8579(3) -0.1013(3) 0.0323(10) Uani 1 1 d . . . . .
O14 O 0.2921(5) 1.0045(3) 0.0330(3) 0.0345(10) Uani 1 1 d . . . . .
O10 O 1.1758(4) 0.1485(3) 0.2907(3) 0.0296(9) Uani 1 1 d . . . . .
O5 O 0.1271(5) 0.3977(4) 0.1791(3) 0.0385(11) Uani 1 1 d . . . . .
O12 O 0.5820(5) 0.6201(3) -0.0500(3) 0.0379(11) Uani 1 1 d . . . . .
O8 O 0.7944(5) 0.3032(4) 0.1712(3) 0.0366(11) Uani 1 1 d . . . . .
O18 O 0.9934(5) 0.5849(4) 0.2396(3) 0.0423(12) Uani 1 1 d . . . . .
O3 O 0.5396(5) 0.1694(3) 0.2261(3) 0.0350(10) Uani 1 1 d . . . . .
O11 O 0.2720(5) 0.6887(3) 0.1559(3) 0.0319(10) Uani 1 1 d . . . . .
O19 O 0.9849(5) 0.8803(3) 0.0664(4) 0.0409(12) Uani 1 1 d . . . . .
O6 O 0.9380(5) 0.0967(4) 0.5260(3) 0.0405(12) Uani 1 1 d . . . . .
O4 O 0.5378(5) 0.4961(3) 0.1442(3) 0.0415(12) Uani 1 1 d . . . . .
O17 O 0.8580(5) 0.4953(4) 0.0641(4) 0.0468(14) Uani 1 1 d . . . . .
O1 O 0.2237(5) 0.5216(3) 0.3457(3) 0.0389(11) Uani 1 1 d . . . . .
O2 O 0.2130(5) 0.2078(4) 0.4293(3) 0.0362(11) Uani 1 1 d . . . . .
O7 O 0.9261(5) 0.3937(3) 0.3579(4) 0.0461(14) Uani 1 1 d . . . . .
C3 C 0.4818(6) 0.2333(4) 0.2455(4) 0.0246(12) Uani 1 1 d . . . . .
C24 C 0.2734(6) 0.8391(4) -0.0654(4) 0.0247(12) Uani 1 1 d . . . . .
C29 C 1.1265(6) 0.6355(4) 0.0369(4) 0.0219(11) Uani 1 1 d . . . . .
C30 C 0.6677(5) 0.7565(4) 0.2605(3) 0.0200(10) Uani 1 1 d . . . . .
O9 O 0.7938(6) 0.0082(4) 0.3614(4) 0.0490(14) Uani 1 1 d . . . . .
O16 O 0.8964(5) 0.7826(5) -0.1209(3) 0.0513(15) Uani 1 1 d . . . . .
C23 C 0.3462(6) 0.9333(4) 0.0219(4) 0.0242(12) Uani 1 1 d . . . . .
C10 C 1.0567(6) 0.1680(4) 0.3142(4) 0.0217(11) Uani 1 1 d . . . . .
C20 C 0.3312(6) 0.7318(4) 0.0988(4) 0.0238(12) Uani 1 1 d . . . . .
C14 C 0.7692(6) 0.1382(4) 0.6908(4) 0.0264(12) Uani 1 1 d . . . . .
C12 C 0.6780(5) 0.2860(4) 0.5822(3) 0.0203(10) Uani 1 1 d . . . . .
C25 C 0.8997(6) 0.7523(5) -0.0558(4) 0.0331(14) Uani 1 1 d . . . . .
C33 C 0.8366(6) 0.6813(4) 0.3857(3) 0.0222(11) Uani 1 1 d . . . . .
C8 C 0.8125(6) 0.2716(4) 0.2351(4) 0.0255(12) Uani 1 1 d . . . . .
C11 C 0.6020(6) 0.2337(4) 0.5637(3) 0.0215(11) Uani 1 1 d . . . . .
C26 C 0.8745(6) 0.5654(4) 0.0642(4) 0.0308(14) Uani 1 1 d . . . . .
C31 C 0.7371(6) 0.8181(4) 0.2707(4) 0.0222(11) Uani 1 1 d . . . . .
C27 C 0.9547(6) 0.6249(4) 0.1790(4) 0.0276(13) Uani 1 1 d . . . . .
C5 C 0.2179(6) 0.3802(4) 0.2170(4) 0.0261(12) Uani 1 1 d . . . . .
C34 C 0.7659(6) 0.6228(4) 0.3731(4) 0.0240(11) Uani 1 1 d . . . . .
H34 H 0.776029 0.556323 0.407839 0.029 Uiso 1 1 calc R U . . .
C7 C 0.8953(6) 0.3291(4) 0.3545(4) 0.0308(14) Uani 1 1 d . . . . .
C35 C 0.6806(6) 0.6580(4) 0.3112(3) 0.0211(11) Uani 1 1 d . . . . .
C4 C 0.4839(6) 0.4416(4) 0.1938(4) 0.0269(12) Uani 1 1 d . . . . .
C22 C 0.5537(6) 0.8862(4) -0.1002(3) 0.0210(11) Uani 1 1 d . . . . .
C15 C 0.6926(6) 0.0890(4) 0.6714(4) 0.0274(13) Uani 1 1 d . . . . .
H15 H 0.697659 0.021651 0.702511 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6089(6) 0.1332(4) 0.6089(4) 0.0252(12) Uani 1 1 d . . . . .
C36 C 0.7210(7) 0.9248(4) 0.2186(4) 0.0332(14) Uani 1 1 d . . . . .
H36A H 0.731034 0.931059 0.163592 0.050 Uiso 1 1 calc R U . . .
H36B H 0.795839 0.949657 0.226944 0.050 Uiso 1 1 calc R U . . .
H36C H 0.625641 0.962962 0.231223 0.050 Uiso 1 1 calc R U . . .
C21 C 0.5308(6) 0.6857(4) -0.0311(4) 0.0272(12) Uani 1 1 d . . . . .
C1 C 0.2791(6) 0.4588(5) 0.3236(4) 0.0281(13) Uani 1 1 d . . . . .
C37 C 0.9254(7) 0.6415(4) 0.4537(4) 0.0301(13) Uani 1 1 d . . . . .
H37A H 0.870946 0.606490 0.501431 0.045 Uiso 1 1 calc R U . . .
H37B H 0.948159 0.695906 0.460406 0.045 Uiso 1 1 calc R U . . .
H37C H 1.015138 0.596106 0.443559 0.045 Uiso 1 1 calc R U . . .
C32 C 0.8216(6) 0.7791(4) 0.3332(3) 0.0223(11) Uani 1 1 d . . . . .
H32 H 0.870445 0.819765 0.340554 0.027 Uiso 1 1 calc R U . . .
C17 C 0.6712(6) 0.3930(4) 0.5355(4) 0.0278(12) Uani 1 1 d . . . . .
H17A H 0.696006 0.402799 0.479836 0.042 Uiso 1 1 calc R U . . .
H17B H 0.739663 0.413997 0.553246 0.042 Uiso 1 1 calc R U . . .
H17C H 0.573315 0.431922 0.543139 0.042 Uiso 1 1 calc R U . . .
C6 C 0.8964(6) 0.1390(4) 0.4654(4) 0.0269(13) Uani 1 1 d . . . . .
C28 C 0.9591(6) 0.8131(4) 0.0646(4) 0.0283(13) Uani 1 1 d . . . . .
C38 C 0.6096(7) 0.5897(4) 0.3005(4) 0.0297(13) Uani 1 1 d . . . . .
H38A H 0.505250 0.617745 0.300436 0.045 Uiso 1 1 calc R U . . .
H38B H 0.628943 0.525808 0.343480 0.045 Uiso 1 1 calc R U . . .
H38C H 0.648338 0.581019 0.250454 0.045 Uiso 1 1 calc R U . . .
C9 C 0.8116(6) 0.0800(5) 0.3574(4) 0.0298(13) Uani 1 1 d . . . . .
C2 C 0.2719(6) 0.2556(4) 0.3777(4) 0.0263(12) Uani 1 1 d . . . . .
C13 C 0.7614(6) 0.2368(4) 0.6450(3) 0.0220(11) Uani 1 1 d . . . . .
H13 H 0.814523 0.271289 0.657132 0.026 Uiso 1 1 calc R U . . .
C19 C 0.5298(8) 0.0752(5) 0.5898(4) 0.0392(16) Uani 1 1 d . . . . .
H19A H 0.426248 0.106271 0.591385 0.059 Uiso 1 1 calc R U . . .
H19B H 0.546198 0.007829 0.628278 0.059 Uiso 1 1 calc R U . . .
H19C H 0.565536 0.073779 0.537218 0.059 Uiso 1 1 calc R U . . .
C18 C 0.8571(7) 0.0873(5) 0.7591(4) 0.0345(14) Uani 1 1 d . . . . .
H18A H 0.801880 0.048044 0.804021 0.052 Uiso 1 1 calc R U . . .
H18B H 0.880964 0.136331 0.772800 0.052 Uiso 1 1 calc R U . . .
H18C H 0.946267 0.044145 0.745496 0.052 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
W3 As2 2.5202(6) . ?
W3 C24 2.031(6) . ?
W3 C23 2.041(6) . ?
W3 C20 2.045(6) . ?
W3 C22 2.062(6) . ?
W3 C21 2.055(6) . ?
W4 As2 2.5022(6) . ?
W4 C29 2.035(5) . ?
W4 C25 2.052(7) . ?
W4 C26 2.060(6) . ?
W4 C27 2.060(7) . ?
W4 C28 2.050(6) . ?
W1 As1 2.5192(6) . ?
W1 C3 2.043(6) . ?
W1 C5 2.028(6) . ?
W1 C4 2.064(6) . ?
W1 C1 2.046(6) . ?
W1 C2 2.057(6) . ?
W2 As1 2.5042(6) . ?
W2 C10 2.015(5) . ?
W2 C8 2.050(7) . ?
W2 C7 2.046(6) . ?
W2 C6 2.051(7) . ?
W2 C9 2.060(6) . ?
Se2 As2 2.3193(8) . ?
Se2 C30 1.915(6) . ?
As1 Se1 2.3123(8) . ?
Se1 C11 1.910(6) . ?
O13 C22 1.126(7) . ?
O20 C29 1.133(7) . ?
O15 C24 1.144(8) . ?
O14 C23 1.141(7) . ?
O10 C10 1.150(7) . ?
O5 C5 1.149(8) . ?
O12 C21 1.137(7) . ?
O8 C8 1.123(8) . ?
O18 C27 1.133(8) . ?
O3 C3 1.131(7) . ?
O11 C20 1.149(8) . ?
O19 C28 1.141(8) . ?
O6 C6 1.146(8) . ?
O4 C4 1.130(8) . ?
O17 C26 1.129(8) . ?
O1 C1 1.141(8) . ?
O2 C2 1.121(8) . ?
O7 C7 1.140(8) . ?
C30 C31 1.397(8) . ?
C30 C35 1.407(7) . ?
O9 C9 1.133(8) . ?
O16 C25 1.119(9) . ?
C14 C15 1.384(9) . ?
C14 C13 1.392(8) . ?
C14 C18 1.492(8) . ?
C12 C11 1.408(8) . ?
C12 C17 1.503(7) . ?
C12 C13 1.387(8) . ?
C33 C34 1.391(8) . ?
C33 C37 1.499(8) . ?
C33 C32 1.405(7) . ?
C11 C16 1.415(7) . ?
C31 C36 1.508(7) . ?
C31 C32 1.394(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(8) . ?
C35 C38 1.503(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(9) . ?
C16 C19 1.509(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C32 H32 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C13 H13 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
C24 W3 As2 177.88(15) . . ?
C24 W3 C23 89.3(2) . . ?
C24 W3 C20 91.7(2) . . ?
C24 W3 C22 90.7(2) . . ?
C24 W3 C21 88.7(2) . . ?
C23 W3 As2 92.75(17) . . ?
C23 W3 C20 89.1(2) . . ?
C23 W3 C22 89.8(2) . . ?
C23 W3 C21 177.3(2) . . ?
C20 W3 As2 87.88(17) . . ?
C20 W3 C22 177.3(2) . . ?
C20 W3 C21 92.8(2) . . ?
C22 W3 As2 89.74(15) . . ?
C21 W3 As2 89.22(17) . . ?
C21 W3 C22 88.3(2) . . ?
C29 W4 As2 172.39(17) . . ?
C29 W4 C25 86.3(2) . . ?
C29 W4 C26 87.8(2) . . ?
C29 W4 C27 86.7(2) . . ?
C29 W4 C28 90.7(2) . . ?
C25 W4 As2 86.38(16) . . ?
C25 W4 C26 89.1(3) . . ?
C25 W4 C27 172.9(2) . . ?
C26 W4 As2 89.91(16) . . ?
C27 W4 As2 100.65(15) . . ?
C27 W4 C26 91.5(3) . . ?
C28 W4 As2 91.81(16) . . ?
C28 W4 C25 92.5(3) . . ?
C28 W4 C26 177.7(3) . . ?
C28 W4 C27 86.7(3) . . ?
C3 W1 As1 85.59(16) . . ?
C3 W1 C4 91.4(2) . . ?
C3 W1 C1 179.1(2) . . ?
C3 W1 C2 91.4(2) . . ?
C5 W1 As1 173.46(16) . . ?
C5 W1 C3 88.8(2) . . ?
C5 W1 C4 90.6(2) . . ?
C5 W1 C1 92.0(2) . . ?
C5 W1 C2 90.4(2) . . ?
C4 W1 As1 92.93(17) . . ?
C1 W1 As1 93.60(17) . . ?
C1 W1 C4 88.2(2) . . ?
C1 W1 C2 89.0(2) . . ?
C2 W1 As1 86.36(17) . . ?
C2 W1 C4 177.0(2) . . ?
C10 W2 As1 168.56(17) . . ?
C10 W2 C8 86.0(2) . . ?
C10 W2 C7 87.0(2) . . ?
C10 W2 C6 89.8(2) . . ?
C10 W2 C9 90.8(2) . . ?
C8 W2 As1 82.98(15) . . ?
C8 W2 C6 175.4(2) . . ?
C8 W2 C9 90.1(3) . . ?
C7 W2 As1 90.86(15) . . ?
C7 W2 C8 95.1(3) . . ?
C7 W2 C6 86.8(3) . . ?
C7 W2 C9 174.2(3) . . ?
C6 W2 As1 101.25(15) . . ?
C6 W2 C9 87.9(3) . . ?
C9 W2 As1 92.31(16) . . ?
C30 Se2 As2 108.09(16) . . ?
W4 As2 W3 136.10(3) . . ?
Se2 As2 W3 101.79(2) . . ?
Se2 As2 W4 122.10(3) . . ?
W2 As1 W1 133.83(3) . . ?
Se1 As1 W1 103.28(2) . . ?
Se1 As1 W2 122.86(3) . . ?
C11 Se1 As1 108.23(16) . . ?
O3 C3 W1 178.1(6) . . ?
O15 C24 W3 179.0(5) . . ?
O20 C29 W4 178.8(6) . . ?
C31 C30 Se2 119.3(4) . . ?
C31 C30 C35 122.0(5) . . ?
C35 C30 Se2 118.4(4) . . ?
O14 C23 W3 177.8(6) . . ?
O10 C10 W2 177.0(5) . . ?
O11 C20 W3 179.0(5) . . ?
C15 C14 C13 118.1(6) . . ?
C15 C14 C18 121.1(5) . . ?
C13 C14 C18 120.8(6) . . ?
C11 C12 C17 121.6(5) . . ?
C13 C12 C11 118.8(5) . . ?
C13 C12 C17 119.6(5) . . ?
O16 C25 W4 177.2(6) . . ?
C34 C33 C37 121.0(5) . . ?
C34 C33 C32 118.0(5) . . ?
C32 C33 C37 121.0(5) . . ?
O8 C8 W2 178.0(5) . . ?
C12 C11 Se1 119.3(4) . . ?
C12 C11 C16 120.7(5) . . ?
C16 C11 Se1 119.5(4) . . ?
O17 C26 W4 177.6(5) . . ?
C30 C31 C36 122.8(5) . . ?
C32 C31 C30 118.1(5) . . ?
C32 C31 C36 119.1(5) . . ?
O18 C27 W4 172.1(5) . . ?
O5 C5 W1 178.6(5) . . ?
C33 C34 H34 118.8 . . ?
C33 C34 C35 122.5(5) . . ?
C35 C34 H34 118.8 . . ?
O7 C7 W2 177.5(6) . . ?
C30 C35 C38 123.0(5) . . ?
C34 C35 C30 117.6(5) . . ?
C34 C35 C38 119.4(5) . . ?
O4 C4 W1 178.0(5) . . ?
O13 C22 W3 179.7(7) . . ?
C14 C15 H15 118.4 . . ?
C14 C15 C16 123.2(5) . . ?
C16 C15 H15 118.4 . . ?
C11 C16 C19 121.8(6) . . ?
C15 C16 C11 117.5(5) . . ?
C15 C16 C19 120.7(5) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O12 C21 W3 177.5(6) . . ?
O1 C1 W1 179.8(6) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C32 H32 119.0 . . ?
C31 C32 C33 121.9(5) . . ?
C31 C32 H32 119.0 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C6 W2 173.0(5) . . ?
O19 C28 W4 179.2(6) . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O9 C9 W2 179.0(6) . . ?
O2 C2 W1 178.5(5) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 C14 121.7(6) . . ?
C12 C13 H13 119.1 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se2 C30 C31 C36 -4.6(8) . . . . ?
Se2 C30 C31 C32 173.7(4) . . . . ?
Se2 C30 C35 C34 -173.5(4) . . . . ?
Se2 C30 C35 C38 7.8(7) . . . . ?
Se1 C11 C16 C15 -172.0(4) . . . . ?
Se1 C11 C16 C19 8.6(7) . . . . ?
C30 C31 C32 C33 -0.8(8) . . . . ?
C14 C15 C16 C11 -0.5(8) . . . . ?
C14 C15 C16 C19 178.9(5) . . . . ?
C12 C11 C16 C15 0.1(8) . . . . ?
C12 C11 C16 C19 -179.3(5) . . . . ?
C33 C34 C35 C30 0.2(8) . . . . ?
C33 C34 C35 C38 178.9(5) . . . . ?
C11 C12 C13 C14 -1.3(8) . . . . ?
C31 C30 C35 C34 0.0(8) . . . . ?
C31 C30 C35 C38 -178.7(5) . . . . ?
C34 C33 C32 C31 1.0(8) . . . . ?
C35 C30 C31 C36 -178.0(5) . . . . ?
C35 C30 C31 C32 0.3(8) . . . . ?
C15 C14 C13 C12 0.9(8) . . . . ?
C36 C31 C32 C33 177.6(5) . . . . ?
C37 C33 C34 C35 178.9(5) . . . . ?
C37 C33 C32 C31 -178.6(5) . . . . ?
C32 C33 C34 C35 -0.7(8) . . . . ?
C17 C12 C11 Se1 -7.3(7) . . . . ?
C17 C12 C11 C16 -179.4(5) . . . . ?
C17 C12 C13 C14 178.9(5) . . . . ?
C13 C14 C15 C16 0.0(9) . . . . ?
C13 C12 C11 Se1 172.9(4) . . . . ?
C13 C12 C11 C16 0.8(8) . . . . ?
C18 C14 C15 C16 179.6(5) . . . . ?
C18 C14 C13 C12 -178.7(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 2.418
_oxdiff_exptl_absorpt_empirical_full_min 0.664
####################################################################### 
# 
# 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_lr53hex_abs2
_database_code_depnum_ccdc_archive 'CCDC 2083572'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_audit_creation_date             2020-07-10
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H22 O5 Te2 W'
_chemical_formula_sum            'C23 H22 O5 Te2 W'
_chemical_formula_weight         817.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C35 H46 O5 Te2 W'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.5396(12)
_cell_length_b                   18.5800(3)
_cell_length_c                   28.924(2)
_cell_angle_alpha                90
_cell_angle_beta                 145.249(17)
_cell_angle_gamma                90
_cell_volume                     5066.6(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12142
_cell_measurement_temperature    123
_cell_measurement_theta_max      72.5460
_cell_measurement_theta_min      3.7600
_shelx_estimated_absorpt_T_max   0.357
_shelx_estimated_absorpt_T_min   0.044
_exptl_absorpt_coefficient_mu    26.511
_exptl_absorpt_correction_T_max  0.460
_exptl_absorpt_correction_T_min  0.047
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light violet'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3024
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -3 12 0.0502
-11 1 14 0.1012
3 -3 -14 0.0523
5 2 -16 0.0309
-5 -2 16 0.0177
-4 -3 -4 0.1120
-8 3 5 0.1069
4 -8 -13 0.1167
10 0 -10 0.0939
-2 7 11 0.1037
7 -1 -3 0.0916
-5 -7 14 0.0572
0 2 -11 0.0723
-6 -7 15 0.0633
7 8 -14 0.0968
5 10 -10 0.1088

_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.049
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
-1.0014 -2.9887 12.0022 0.3936 -0.4989 0.8003
-10.9916 1.0024 13.9840 -0.2290 -0.8600 -0.5399
2.9986 -3.0078 -13.9971 0.1287 0.6150 -0.7513
4.9980 1.9891 -15.9959 -0.2420 0.7678 -0.5228
-4.9980 -1.9891 15.9959 0.2420 -0.7678 0.5228
-3.9964 -3.0049 -4.0068 0.0513 0.0238 -1.0137
-7.9928 2.9959 4.9863 -0.4300 -0.4196 -0.7902
3.9966 -8.0031 -12.9934 0.5827 0.5898 -0.5916
9.9922 -0.0004 -9.9851 0.1759 0.6805 0.7344
-1.9983 7.0036 10.9967 -0.4664 -0.4570 0.7222
6.9938 -0.9962 -2.9883 0.2653 0.3200 0.8333
-4.9987 -6.9878 13.9972 0.6175 -0.7080 0.2735
0.0019 1.9893 -11.0033 -0.3300 0.4275 -0.8900
-5.9980 -6.9878 14.9957 0.5999 -0.7761 0.2001
6.9971 7.9889 -13.9941 -0.6330 0.7710 0.0575
4.9988 9.9894 -9.9973 -0.8001 0.5650 0.1110

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27607
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.941
_diffrn_reflns_theta_min         3.584
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  69.00   2.00   25.00    --   40.72 -38.00-120.00   53
  2  ω     10.00 116.00   2.00   25.00    --   40.72  57.00  30.00   53
  3  ω     30.00  76.00   2.00   75.00    --  106.96 -45.00 -30.00   23
  4  ω     27.00  69.00   2.00   75.00    --  106.96 -30.00  90.00   21
  5  ω     20.00 146.00   2.00   75.00    --  106.96 -89.00 -63.48   63
  6  ω     27.00  69.00   2.00   75.00    --  106.96 -30.00 120.00   21
  7  ω     30.00  76.00   2.00   75.00    --  106.96 -45.00 150.00   23
  8  ω     78.00 178.00   2.00   75.00    --  106.96  45.00  60.00   50
  9  ω     25.00 141.00   2.00   75.00    --  106.96 -77.00 -30.00   58
 10  ω     27.00  69.00   2.00   75.00    --  106.96 -30.00-180.00   21
 11  ω      6.00 122.00   2.00   25.00    --   40.72  77.00 150.00   58
 12  ω     10.00 116.00   2.00   25.00    --   40.72  57.00 -90.00   53
 13  ω     30.00  92.00   2.00   75.00    --  106.96  15.00 -90.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0328988000
_diffrn_orient_matrix_UB_12      -0.0812393000
_diffrn_orient_matrix_UB_13      0.0153089000
_diffrn_orient_matrix_UB_21      0.0298866000
_diffrn_orient_matrix_UB_22      0.0033302000
_diffrn_orient_matrix_UB_23      -0.0382482000
_diffrn_orient_matrix_UB_31      0.1573019000
_diffrn_orient_matrix_UB_32      0.0163222000
_diffrn_orient_matrix_UB_33      0.0838637000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9047
_reflns_number_total             9821
_reflns_odcompleteness_completeness 99.11
_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 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.427
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         9821
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.097
_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)+(0.0423P)²+3.9184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0776
_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.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C17(H17), C19(H19), C40(H40), C10(H10), C42(H42), C31(H31), C33(H33)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C12(H12A,H12B,H12C), C37(H37A,H37B,H37C), C14(H14A,H14B,
 H14C), C35(H35A,H35B,H35C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C13(H13A,
 H13B,H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C45(H45A,H45B,H45C),
 C36(H36A,H36B,H36C)
;
_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
W2 W 0.72494(2) 0.36585(2) 0.58160(2) 0.01858(6) Uani 1 1 d . . . . .
W1 W 0.74604(2) 0.60569(2) 0.42291(2) 0.01917(6) Uani 1 1 d . . . . .
Te1 Te 0.61375(3) 0.48672(2) 0.31870(2) 0.01892(7) Uani 1 1 d . . . . .
Te3 Te 0.86933(3) 0.48174(2) 0.69085(2) 0.01899(7) Uani 1 1 d . . . . .
Te2 Te 0.38599(3) 0.54340(2) 0.16424(2) 0.02464(8) Uani 1 1 d . . . . .
Te4 Te 1.09505(3) 0.42623(2) 0.84553(2) 0.02962(8) Uani 1 1 d . . . . .
O3 O 1.0312(4) 0.5148(2) 0.5671(2) 0.0357(9) Uani 1 1 d . . . . .
O4 O 0.6712(4) 0.5579(2) 0.4903(2) 0.0331(8) Uani 1 1 d . . . . .
O5 O 0.9112(5) 0.7412(2) 0.5360(2) 0.0476(11) Uani 1 1 d . . . . .
O10 O 0.5440(4) 0.23666(19) 0.4596(2) 0.0376(9) Uani 1 1 d . . . . .
O8 O 0.8309(4) 0.4019(2) 0.5294(2) 0.0411(9) Uani 1 1 d . . . . .
O9 O 0.4580(4) 0.4648(2) 0.4339(2) 0.0304(8) Uani 1 1 d . . . . .
O6 O 0.6024(5) 0.3345(2) 0.6246(3) 0.0436(10) Uani 1 1 d . . . . .
C27 C 0.5558(5) 0.4309(3) 0.4888(3) 0.0230(10) Uani 1 1 d . . . . .
O2 O 0.8347(6) 0.6504(3) 0.3624(3) 0.0568(12) Uani 1 1 d . . . . .
O1 O 0.4611(5) 0.6981(2) 0.2842(2) 0.0472(10) Uani 1 1 d . . . . .
O7 O 0.9898(5) 0.2631(2) 0.7214(3) 0.0469(11) Uani 1 1 d . . . . .
C4 C 0.6968(5) 0.5750(3) 0.4656(3) 0.0239(10) Uani 1 1 d . . . . .
C6 C 0.5033(5) 0.4161(2) 0.3131(2) 0.0183(8) Uani 1 1 d . . . . .
C34 C 0.9373(5) 0.6203(3) 0.6720(3) 0.0239(10) Uani 1 1 d . . . . .
C8 C 0.3095(5) 0.3875(3) 0.2726(3) 0.0229(9) Uani 1 1 d . . . . .
H8 H 0.231720 0.402683 0.254561 0.027 Uiso 1 1 calc R U . . .
C26 C 0.7960(5) 0.3891(3) 0.5498(3) 0.0271(10) Uani 1 1 d . . . . .
C15 C 0.4093(4) 0.4767(2) 0.1160(2) 0.0177(8) Uani 1 1 d . . . . .
C17 C 0.3935(5) 0.3609(3) 0.0718(3) 0.0259(10) Uani 1 1 d . . . . .
H17 H 0.369182 0.311360 0.061494 0.031 Uiso 1 1 calc R U . . .
C19 C 0.4761(5) 0.4626(3) 0.0680(3) 0.0252(10) Uani 1 1 d . . . . .
H19 H 0.509816 0.482872 0.055731 0.030 Uiso 1 1 calc R U . . .
C9 C 0.3392(5) 0.3140(3) 0.2835(3) 0.0242(10) Uani 1 1 d . . . . .
C3 C 0.9288(5) 0.5457(3) 0.5145(3) 0.0237(10) Uani 1 1 d . . . . .
C38 C 1.0830(5) 0.5066(3) 0.8921(3) 0.0224(9) Uani 1 1 d . . . . .
C23 C 0.4934(5) 0.5864(3) 0.1102(3) 0.0268(10) Uani 1 1 d . . . . .
H23A H 0.408800 0.615037 0.077491 0.040 Uiso 1 1 calc R U . . .
H23B H 0.524948 0.596818 0.093447 0.040 Uiso 1 1 calc R U . . .
H23C H 0.569162 0.598683 0.167625 0.040 Uiso 1 1 calc R U . . .
C29 C 0.9777(4) 0.5474(3) 0.6922(2) 0.0190(9) Uani 1 1 d . . . . .
C30 C 1.0909(5) 0.5218(3) 0.7187(3) 0.0271(10) Uani 1 1 d . . . . .
C7 C 0.3896(5) 0.4392(3) 0.2874(2) 0.0198(9) Uani 1 1 d . . . . .
C20 C 0.4585(5) 0.5076(3) 0.0980(2) 0.0217(9) Uani 1 1 d . . . . .
C43 C 1.0268(5) 0.4883(3) 0.9094(3) 0.0249(10) Uani 1 1 d . . . . .
C40 C 1.1084(5) 0.6292(3) 0.9288(3) 0.0266(10) Uani 1 1 d . . . . .
H40 H 1.137841 0.677096 0.936383 0.032 Uiso 1 1 calc R U . . .
C10 C 0.4567(5) 0.2930(3) 0.3126(3) 0.0258(10) Uani 1 1 d . . . . .
H10 H 0.480949 0.243395 0.322625 0.031 Uiso 1 1 calc R U . . .
C42 C 1.0119(5) 0.5430(3) 0.9350(3) 0.0279(10) Uani 1 1 d . . . . .
H42 H 0.975152 0.531293 0.947410 0.034 Uiso 1 1 calc R U . . .
C25 C 0.8947(5) 0.2991(3) 0.6716(3) 0.0291(11) Uani 1 1 d . . . . .
C2 C 0.8010(6) 0.6340(3) 0.3830(3) 0.0325(11) Uani 1 1 d . . . . .
C18 C 0.4464(5) 0.3898(3) 0.0555(3) 0.0270(10) Uani 1 1 d . . . . .
C12 C 0.3495(5) 0.5170(3) 0.2747(3) 0.0236(9) Uani 1 1 d . . . . .
H12A H 0.435026 0.545585 0.320696 0.035 Uiso 1 1 calc R U . . .
H12B H 0.284695 0.521594 0.270628 0.035 Uiso 1 1 calc R U . . .
H12C H 0.302485 0.534534 0.224594 0.035 Uiso 1 1 calc R U . . .
C28 C 0.6120(6) 0.2845(3) 0.5046(3) 0.0275(10) Uani 1 1 d . . . . .
C39 C 1.1274(5) 0.5770(3) 0.9036(3) 0.0259(10) Uani 1 1 d . . . . .
C37 C 0.8127(5) 0.6494(3) 0.6405(3) 0.0289(10) Uani 1 1 d . . . . .
H37A H 0.727708 0.621170 0.593355 0.043 Uiso 1 1 calc R U . . .
H37B H 0.796777 0.699831 0.624721 0.043 Uiso 1 1 calc R U . . .
H37C H 0.832917 0.645891 0.683196 0.043 Uiso 1 1 calc R U . . .
C24 C 0.6480(5) 0.3455(3) 0.6105(3) 0.0270(10) Uani 1 1 d . . . . .
C31 C 1.1658(5) 0.5723(3) 0.7271(3) 0.0311(11) Uani 1 1 d . . . . .
H31 H 1.242426 0.555833 0.744643 0.037 Uiso 1 1 calc R U . . .
C41 C 1.0488(5) 0.6141(3) 0.9431(3) 0.0283(10) Uani 1 1 d . . . . .
C5 C 0.8506(5) 0.6905(3) 0.4951(3) 0.0285(11) Uani 1 1 d . . . . .
C33 C 1.0157(5) 0.6673(3) 0.6819(3) 0.0283(10) Uani 1 1 d . . . . .
H33 H 0.989300 0.716658 0.668439 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3757(5) 0.4030(3) 0.1026(3) 0.0245(10) Uani 1 1 d . . . . .
C11 C 0.5398(5) 0.3425(3) 0.3273(3) 0.0235(9) Uani 1 1 d . . . . .
C14 C 0.6637(6) 0.3150(3) 0.3577(3) 0.0299(11) Uani 1 1 d . . . . .
H14A H 0.647715 0.325120 0.317324 0.045 Uiso 1 1 calc R U . . .
H14B H 0.673227 0.262930 0.366676 0.045 Uiso 1 1 calc R U . . .
H14C H 0.750793 0.339033 0.408794 0.045 Uiso 1 1 calc R U . . .
C32 C 1.1330(5) 0.6442(3) 0.7112(3) 0.0308(11) Uani 1 1 d . . . . .
C1 C 0.5633(6) 0.6652(3) 0.3337(3) 0.0292(11) Uani 1 1 d . . . . .
C35 C 1.1361(5) 0.4444(3) 0.7377(3) 0.0336(12) Uani 1 1 d . . . . .
H35A H 1.216554 0.436646 0.796365 0.050 Uiso 1 1 calc R U . . .
H35B H 1.164429 0.432583 0.719286 0.050 Uiso 1 1 calc R U . . .
H35C H 1.056969 0.413456 0.709827 0.050 Uiso 1 1 calc R U . . .
C44 C 1.1972(6) 0.5989(3) 0.8914(3) 0.0307(11) Uani 1 1 d . . . . .
H44A H 1.264012 0.561397 0.913175 0.046 Uiso 1 1 calc R U . . .
H44B H 1.248218 0.644314 0.919818 0.046 Uiso 1 1 calc R U . . .
H44C H 1.124413 0.605126 0.833382 0.046 Uiso 1 1 calc R U . . .
C46 C 0.9863(6) 0.4122(3) 0.9030(3) 0.0355(12) Uani 1 1 d . . . . .
H46A H 0.916310 0.394136 0.847911 0.053 Uiso 1 1 calc R U . . .
H46B H 0.945351 0.411556 0.914907 0.053 Uiso 1 1 calc R U . . .
H46C H 1.070812 0.381569 0.941948 0.053 Uiso 1 1 calc R U . . .
C13 C 0.2472(6) 0.2591(3) 0.2647(3) 0.0336(11) Uani 1 1 d . . . . .
H13A H 0.257096 0.264961 0.302862 0.050 Uiso 1 1 calc R U . . .
H13B H 0.277205 0.210530 0.269933 0.050 Uiso 1 1 calc R U . . .
H13C H 0.147900 0.266332 0.209207 0.050 Uiso 1 1 calc R U . . .
C21 C 0.3209(6) 0.3679(3) 0.1203(3) 0.0336(12) Uani 1 1 d . . . . .
H21A H 0.398893 0.362389 0.179060 0.050 Uiso 1 1 calc R U . . .
H21B H 0.281734 0.320490 0.094375 0.050 Uiso 1 1 calc R U . . .
H21C H 0.246612 0.398067 0.099012 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4725(6) 0.3419(3) 0.0264(4) 0.0391(13) Uani 1 1 d . . . . .
H22A H 0.573230 0.329070 0.072380 0.059 Uiso 1 1 calc R U . . .
H22B H 0.445833 0.367546 -0.014420 0.059 Uiso 1 1 calc R U . . .
H22C H 0.415378 0.298085 0.002445 0.059 Uiso 1 1 calc R U . . .
C45 C 1.0223(7) 0.6725(3) 0.9656(4) 0.0422(14) Uani 1 1 d . . . . .
H45A H 1.073169 0.716154 0.980210 0.063 Uiso 1 1 calc R U . . .
H45B H 1.056165 0.656715 1.011877 0.063 Uiso 1 1 calc R U . . .
H45C H 0.920444 0.682593 0.919338 0.063 Uiso 1 1 calc R U . . .
C36 C 1.2190(6) 0.6972(4) 0.7234(4) 0.0470(16) Uani 1 1 d . . . . .
H36A H 1.320294 0.689383 0.776777 0.071 Uiso 1 1 calc R U . . .
H36B H 1.193396 0.746384 0.720275 0.071 Uiso 1 1 calc R U . . .
H36C H 1.199097 0.690126 0.681100 0.071 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
W2 Te3 2.8150(6) . ?
W2 C27 2.038(5) . ?
W2 C26 2.047(5) . ?
W2 C25 2.046(5) . ?
W2 C28 1.975(5) . ?
W2 C24 2.052(5) . ?
W1 Te1 2.8145(5) . ?
W1 C4 2.040(5) . ?
W1 C3 2.059(5) . ?
W1 C2 2.039(5) . ?
W1 C5 1.975(5) . ?
W1 C1 2.049(5) . ?
Te1 Te2 2.7574(11) . ?
Te1 C6 2.145(4) . ?
Te3 Te4 2.7516(11) . ?
Te3 C29 2.142(4) . ?
Te2 C15 2.126(4) . ?
Te4 C38 2.128(5) . ?
O3 C3 1.131(6) . ?
O4 C4 1.136(6) . ?
O5 C5 1.159(6) . ?
O10 C28 1.159(6) . ?
O8 C26 1.139(6) . ?
O9 C27 1.146(6) . ?
O6 C24 1.132(6) . ?
O2 C2 1.141(7) . ?
O1 C1 1.142(7) . ?
O7 C25 1.128(6) . ?
C6 C7 1.405(6) . ?
C6 C11 1.412(6) . ?
C34 C29 1.407(7) . ?
C34 C37 1.512(7) . ?
C34 C33 1.385(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(7) . ?
C8 C7 1.391(7) . ?
C15 C20 1.398(6) . ?
C15 C16 1.407(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(7) . ?
C17 C16 1.386(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.398(7) . ?
C19 C18 1.383(7) . ?
C9 C10 1.397(7) . ?
C9 C13 1.514(7) . ?
C38 C43 1.412(7) . ?
C38 C39 1.399(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C20 1.506(7) . ?
C29 C30 1.400(7) . ?
C30 C31 1.406(8) . ?
C30 C35 1.502(8) . ?
C7 C12 1.505(6) . ?
C43 C42 1.393(8) . ?
C43 C46 1.509(7) . ?
C40 H40 0.9500 . ?
C40 C39 1.395(7) . ?
C40 C41 1.376(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(7) . ?
C42 H42 0.9500 . ?
C42 C41 1.392(8) . ?
C18 C22 1.509(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C39 C44 1.514(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.371(8) . ?
C41 C45 1.503(7) . ?
C33 H33 0.9500 . ?
C33 C32 1.402(7) . ?
C16 C21 1.508(7) . ?
C11 C14 1.509(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C32 C36 1.514(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
C27 W2 Te3 90.29(13) . . ?
C27 W2 C26 87.56(19) . . ?
C27 W2 C25 177.36(18) . . ?
C27 W2 C24 90.32(19) . . ?
C26 W2 Te3 94.13(14) . . ?
C26 W2 C24 177.8(2) . . ?
C25 W2 Te3 91.38(15) . . ?
C25 W2 C26 90.27(19) . . ?
C25 W2 C24 91.9(2) . . ?
C28 W2 Te3 174.65(15) . . ?
C28 W2 C27 88.06(19) . . ?
C28 W2 C26 90.9(2) . . ?
C28 W2 C25 90.5(2) . . ?
C28 W2 C24 89.4(2) . . ?
C24 W2 Te3 85.50(14) . . ?
C4 W1 Te1 94.74(13) . . ?
C4 W1 C3 87.92(18) . . ?
C4 W1 C1 90.21(19) . . ?
C3 W1 Te1 88.87(13) . . ?
C2 W1 Te1 84.98(15) . . ?
C2 W1 C4 178.0(2) . . ?
C2 W1 C3 90.1(2) . . ?
C2 W1 C1 91.8(2) . . ?
C5 W1 Te1 173.68(16) . . ?
C5 W1 C4 91.2(2) . . ?
C5 W1 C3 89.26(19) . . ?
C5 W1 C2 89.0(2) . . ?
C5 W1 C1 90.3(2) . . ?
C1 W1 Te1 91.76(14) . . ?
C1 W1 C3 178.07(18) . . ?
Te2 Te1 W1 105.09(2) . . ?
C6 Te1 W1 115.23(11) . . ?
C6 Te1 Te2 99.57(11) . . ?
Te4 Te3 W2 107.75(2) . . ?
C29 Te3 W2 112.42(11) . . ?
C29 Te3 Te4 100.78(11) . . ?
C15 Te2 Te1 95.63(11) . . ?
C38 Te4 Te3 93.36(12) . . ?
O9 C27 W2 176.4(4) . . ?
O4 C4 W1 179.2(4) . . ?
C7 C6 Te1 122.6(3) . . ?
C7 C6 C11 121.1(4) . . ?
C11 C6 Te1 115.9(3) . . ?
C29 C34 C37 122.7(4) . . ?
C33 C34 C29 118.5(5) . . ?
C33 C34 C37 118.7(5) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.4(4) . . ?
O8 C26 W2 177.6(5) . . ?
C20 C15 Te2 118.7(3) . . ?
C20 C15 C16 121.1(4) . . ?
C16 C15 Te2 120.3(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.5(5) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C18 C19 C20 122.5(4) . . ?
C8 C9 C10 117.9(4) . . ?
C8 C9 C13 120.9(5) . . ?
C10 C9 C13 121.2(5) . . ?
O3 C3 W1 177.0(4) . . ?
C43 C38 Te4 119.1(4) . . ?
C39 C38 Te4 120.2(3) . . ?
C39 C38 C43 120.7(4) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
C34 C29 Te3 115.9(3) . . ?
C30 C29 Te3 122.6(4) . . ?
C30 C29 C34 121.3(4) . . ?
C29 C30 C31 117.4(5) . . ?
C29 C30 C35 124.5(5) . . ?
C31 C30 C35 118.1(4) . . ?
C6 C7 C12 123.7(4) . . ?
C8 C7 C6 118.3(4) . . ?
C8 C7 C12 118.0(4) . . ?
C15 C20 C23 122.7(4) . . ?
C19 C20 C15 117.8(4) . . ?
C19 C20 C23 119.4(4) . . ?
C38 C43 C46 122.4(5) . . ?
C42 C43 C38 117.9(5) . . ?
C42 C43 C46 119.6(5) . . ?
C39 C40 H40 118.7 . . ?
C41 C40 H40 118.7 . . ?
C41 C40 C39 122.7(5) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.1(4) . . ?
C11 C10 H10 118.9 . . ?
C43 C42 H42 118.8 . . ?
C41 C42 C43 122.5(5) . . ?
C41 C42 H42 118.8 . . ?
O7 C25 W2 178.7(5) . . ?
O2 C2 W1 178.5(5) . . ?
C17 C18 C22 120.4(5) . . ?
C19 C18 C17 118.2(4) . . ?
C19 C18 C22 121.3(5) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O10 C28 W2 178.4(4) . . ?
C38 C39 C44 123.2(5) . . ?
C40 C39 C38 118.3(5) . . ?
C40 C39 C44 118.5(5) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O6 C24 W2 178.3(5) . . ?
C30 C31 H31 118.5 . . ?
C32 C31 C30 122.9(5) . . ?
C32 C31 H31 118.5 . . ?
C40 C41 C42 117.8(5) . . ?
C40 C41 C45 121.2(5) . . ?
C42 C41 C45 121.0(5) . . ?
O5 C5 W1 178.1(4) . . ?
C34 C33 H33 119.1 . . ?
C34 C33 C32 121.8(5) . . ?
C32 C33 H33 119.1 . . ?
C15 C16 C21 122.6(4) . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 C21 118.6(5) . . ?
C6 C11 C14 123.2(5) . . ?
C10 C11 C6 118.1(4) . . ?
C10 C11 C14 118.7(4) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C31 C32 C33 118.0(5) . . ?
C31 C32 C36 121.3(5) . . ?
C33 C32 C36 120.6(6) . . ?
O1 C1 W1 179.4(5) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te1 C6 C7 C8 169.3(3) . . . . ?
Te1 C6 C7 C12 -10.6(6) . . . . ?
Te1 C6 C11 C10 -170.6(3) . . . . ?
Te1 C6 C11 C14 9.4(6) . . . . ?
Te3 C29 C30 C31 -171.7(3) . . . . ?
Te3 C29 C30 C35 9.1(6) . . . . ?
Te2 C15 C20 C19 178.6(3) . . . . ?
Te2 C15 C20 C23 -1.0(6) . . . . ?
Te2 C15 C16 C17 -179.4(3) . . . . ?
Te2 C15 C16 C21 0.7(6) . . . . ?
Te4 C38 C43 C42 -176.1(3) . . . . ?
Te4 C38 C43 C46 5.4(6) . . . . ?
Te4 C38 C39 C40 175.5(3) . . . . ?
Te4 C38 C39 C44 -5.5(6) . . . . ?
C34 C29 C30 C31 2.2(6) . . . . ?
C34 C29 C30 C35 -177.0(4) . . . . ?
C34 C33 C32 C31 2.5(7) . . . . ?
C34 C33 C32 C36 -178.4(4) . . . . ?
C8 C9 C10 C11 -2.9(7) . . . . ?
C9 C8 C7 C6 0.8(6) . . . . ?
C9 C8 C7 C12 -179.3(4) . . . . ?
C9 C10 C11 C6 0.9(7) . . . . ?
C9 C10 C11 C14 -179.2(4) . . . . ?
C38 C43 C42 C41 0.7(7) . . . . ?
C29 C34 C33 C32 0.1(7) . . . . ?
C29 C30 C31 C32 0.5(7) . . . . ?
C30 C31 C32 C33 -2.8(7) . . . . ?
C30 C31 C32 C36 178.1(5) . . . . ?
C7 C6 C11 C10 2.1(6) . . . . ?
C7 C6 C11 C14 -177.8(4) . . . . ?
C7 C8 C9 C10 2.0(7) . . . . ?
C7 C8 C9 C13 -178.4(4) . . . . ?
C20 C15 C16 C17 0.6(7) . . . . ?
C20 C15 C16 C21 -179.3(4) . . . . ?
C20 C19 C18 C17 1.6(7) . . . . ?
C20 C19 C18 C22 -177.3(5) . . . . ?
C43 C38 C39 C40 -3.1(7) . . . . ?
C43 C38 C39 C44 175.9(4) . . . . ?
C43 C42 C41 C40 -3.2(7) . . . . ?
C43 C42 C41 C45 175.9(5) . . . . ?
C18 C17 C16 C15 1.3(7) . . . . ?
C18 C17 C16 C21 -178.8(5) . . . . ?
C18 C19 C20 C15 0.2(7) . . . . ?
C18 C19 C20 C23 179.9(4) . . . . ?
C39 C38 C43 C42 2.5(7) . . . . ?
C39 C38 C43 C46 -176.0(4) . . . . ?
C39 C40 C41 C42 2.7(7) . . . . ?
C39 C40 C41 C45 -176.5(5) . . . . ?
C37 C34 C29 Te3 -7.7(5) . . . . ?
C37 C34 C29 C30 178.0(4) . . . . ?
C37 C34 C33 C32 179.6(4) . . . . ?
C41 C40 C39 C38 0.4(7) . . . . ?
C41 C40 C39 C44 -178.6(5) . . . . ?
C33 C34 C29 Te3 171.8(3) . . . . ?
C33 C34 C29 C30 -2.5(6) . . . . ?
C16 C15 C20 C19 -1.3(6) . . . . ?
C16 C15 C20 C23 179.0(4) . . . . ?
C16 C17 C18 C19 -2.4(7) . . . . ?
C16 C17 C18 C22 176.5(5) . . . . ?
C11 C6 C7 C8 -2.9(6) . . . . ?
C11 C6 C7 C12 177.2(4) . . . . ?
C35 C30 C31 C32 179.8(4) . . . . ?
C46 C43 C42 C41 179.3(5) . . . . ?
C13 C9 C10 C11 177.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.909
_oxdiff_exptl_absorpt_empirical_full_min 0.609
####################################################################### 
# 
# 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_lr131_abs2
_database_code_depnum_ccdc_archive 'CCDC 2083567'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_audit_creation_date             2021-05-07
_audit_creation_method           
;
Olex2 1.3-alpha
(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         'C16 H5 O10 P Se W2'
_chemical_formula_sum            'C16 H5 O10 P Se W2'
_chemical_formula_weight         834.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H5 Se P W2 O10'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.01510(10)
_cell_length_b                   16.4460(2)
_cell_length_c                   18.4907(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.7400(10)
_cell_angle_gamma                90
_cell_volume                     2102.53(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13435
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      71.7750
_cell_measurement_theta_min      4.8240
_shelx_estimated_absorpt_T_max   0.544
_shelx_estimated_absorpt_T_min   0.140
_exptl_absorpt_coefficient_mu    23.108
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.148
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.81a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.637
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -10 -5 0.0607
0 5 -10 0.0219
-1 -2 12 0.0116
2 1 -12 0.0161
-1 1 12 0.0280
3 -1 8 0.0426
0 5 10 0.0478
0 -5 -10 0.0345
-1 2 -11 0.0165
-4 2 -3 0.0522
0 8 8 0.0574
0 -8 -8 0.0505
4 0 4 0.0482
0 10 5 0.0653
-4 1 0 0.0538
-3 1 -7 0.0396

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
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
0.0000 -10.0000 -5.0000 0.1782 0.7629 0.6650
-0.0000 5.0000 -10.0000 -0.9109 0.2659 -0.1832
-1.0000 -2.0000 12.0000 0.9313 -0.3705 -0.1817
2.0000 1.0000 -12.0000 -0.9216 0.2707 0.4016
-1.0000 1.0000 12.0000 0.7792 -0.5216 -0.3633
3.0000 -1.0000 8.0000 0.4536 -0.8144 0.4431
0.0000 5.0000 10.0000 0.4040 -0.7698 -0.4221
-0.0000 -5.0000 -10.0000 -0.4040 0.7698 0.4221
-1.0000 2.0000 -11.0000 -0.7836 0.6190 -0.1491
-4.0000 2.0000 -3.0000 -0.1346 0.6552 -0.7228
0.0000 8.0000 8.0000 0.1204 -0.8175 -0.5798
-0.0000 -8.0000 -8.0000 -0.1204 0.8175 0.5798
4.0000 -0.0000 4.0000 0.0989 -0.8078 0.5898
-0.0000 10.0000 5.0000 -0.1782 -0.7629 -0.6650
-4.0000 1.0000 0.0000 0.1134 0.5503 -0.6981
-3.0000 1.0000 -7.0000 -0.3879 0.7626 -0.4551

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22285
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.061
_diffrn_reflns_theta_min         3.620
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  27.00   1.00    7.50    --   41.28 -19.00  90.00   67
  2  ω    -40.00  27.00   1.00    7.50    --   41.28 -19.00-180.00   67
  3  ω    -40.00  27.00   1.00    7.50    --   41.28 -19.00-150.00   67
  4  ω     30.00  71.00   1.00   22.50    --  104.28 -61.00-180.00   41
  5  ω     30.00  71.00   1.00   22.50    --  104.28 -61.00  30.00   41
  6  ω     30.00  71.00   1.00   22.50    --  104.28 -61.00-150.00   41
  7  ω     26.00  83.00   1.00   22.50    --  104.28-111.00 150.00   57
  8  ω     74.00 178.00   1.00   22.50    --  104.28  61.00 -90.00  104
  9  ω     30.00  71.00   1.00   22.50    --  104.28 -61.00 120.00   41
 10  ω     26.00 105.00   1.00   22.50    --  104.28 -77.00 -30.00   79
 11  ω     77.00 178.00   1.00   22.50    --  104.28  45.00  30.00  101
 12  ω     12.00 115.00   1.00    7.50    --   41.28  57.00 -30.00  103
 13  ω     -5.00 123.00   1.00    7.50    --   41.28  19.00-120.00  128
 14  ω     43.00 178.00   1.00   22.50    --  104.28  15.00-180.00  135
 15  ω     74.00 178.00   1.00   22.50    --  104.28  61.00 -30.00  104
 16  ω     74.00 178.00   1.00   22.50    --  104.28  61.00-150.00  104
 17  ω     74.00 178.00   1.00   22.50    --  104.28  61.00  60.00  104
 18  ω     26.00 105.00   1.00   22.50    --  104.28 -77.00-180.00   79
 19  ω     30.00  71.00   1.00   22.50    --  104.28 -61.00 -90.00   41
 20  ω    -99.00 -22.00   1.00    7.50    --  -41.28 125.00 -30.00   77
 21  ω     12.00 115.00   1.00    7.50    --   41.28  57.00  90.00  103
 22  ω     74.00 178.00   1.00   22.50    --  104.28  61.00 150.00  104
 23  ω     74.00 153.00   1.00   22.50    --  104.28  61.00-120.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0410140000
_diffrn_orient_matrix_UB_12      -0.0506953000
_diffrn_orient_matrix_UB_13      0.0657433000
_diffrn_orient_matrix_UB_21      -0.1501714000
_diffrn_orient_matrix_UB_22      -0.0503968000
_diffrn_orient_matrix_UB_23      -0.0517847000
_diffrn_orient_matrix_UB_31      0.1593912000
_diffrn_orient_matrix_UB_32      -0.0605321000
_diffrn_orient_matrix_UB_33      -0.0119453000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3880
_reflns_number_total             4109
_reflns_odcompleteness_completeness 99.92
_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 1.171.41.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.641
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.088
_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)+(0.0481P)²+1.5536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0750
_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:
 C12(H12), C16(H16), C15(H15), C13(H13), C14(H14)
;
_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 0.82730(3) 0.83273(2) 0.55355(2) 0.01569(8) Uani 1 1 d . . . . .
W2 W 0.52373(3) 0.78490(2) 0.32708(2) 0.01613(8) Uani 1 1 d . . . . .
Se1 Se 0.58588(8) 0.63831(3) 0.50610(3) 0.02352(13) Uani 1 1 d . . . . .
P1 P 0.63819(16) 0.75561(7) 0.45499(6) 0.0157(2) Uani 1 1 d . . . . .
O8 O 0.7030(6) 0.6221(2) 0.2729(2) 0.0306(8) Uani 1 1 d . . . . .
O9 O 0.9271(5) 0.8750(2) 0.3309(2) 0.0296(8) Uani 1 1 d . . . . .
O1 O 0.4446(6) 0.8546(3) 0.6238(2) 0.0342(9) Uani 1 1 d . . . . .
O4 O 0.7505(6) 0.9968(2) 0.4623(2) 0.0347(9) Uani 1 1 d . . . . .
O5 O 1.0715(6) 0.9426(3) 0.6779(2) 0.0365(9) Uani 1 1 d . . . . .
O2 O 0.9378(6) 0.6889(3) 0.6686(2) 0.0356(9) Uani 1 1 d . . . . .
O7 O 0.1073(5) 0.7003(2) 0.3113(2) 0.0318(9) Uani 1 1 d . . . . .
O6 O 0.3429(6) 0.9504(3) 0.3753(3) 0.0404(10) Uani 1 1 d . . . . .
O3 O 1.1982(6) 0.8019(3) 0.4788(2) 0.0379(10) Uani 1 1 d . . . . .
O10 O 0.3827(7) 0.8432(3) 0.1627(2) 0.0427(11) Uani 1 1 d . . . . .
C9 C 0.7819(7) 0.8427(3) 0.3296(3) 0.0204(10) Uani 1 1 d . . . . .
C4 C 0.7739(7) 0.9374(3) 0.4935(3) 0.0215(10) Uani 1 1 d . . . . .
C8 C 0.6379(7) 0.6794(3) 0.2926(3) 0.0215(10) Uani 1 1 d . . . . .
C11 C 0.3812(7) 0.5833(3) 0.4421(3) 0.0207(10) Uani 1 1 d . . . . .
C7 C 0.2588(7) 0.7282(3) 0.3197(3) 0.0219(10) Uani 1 1 d . . . . .
C1 C 0.5793(7) 0.8492(3) 0.5987(3) 0.0216(10) Uani 1 1 d . . . . .
C10 C 0.4367(7) 0.8211(4) 0.2214(3) 0.0265(11) Uani 1 1 d . . . . .
C2 C 0.8967(7) 0.7368(3) 0.6249(3) 0.0232(10) Uani 1 1 d . . . . .
C12 C 0.1976(8) 0.5867(3) 0.4603(3) 0.0284(11) Uani 1 1 d . . . . .
H12 H 0.175180 0.616109 0.502244 0.034 Uiso 1 1 calc R U . . .
C16 C 0.4168(8) 0.5386(3) 0.3821(3) 0.0256(11) Uani 1 1 d . . . . .
H16 H 0.544032 0.534887 0.371105 0.031 Uiso 1 1 calc R U . . .
C3 C 1.0690(7) 0.8126(3) 0.5066(3) 0.0229(10) Uani 1 1 d . . . . .
C5 C 0.9836(8) 0.9039(3) 0.6341(3) 0.0243(10) Uani 1 1 d . . . . .
C15 C 0.2637(9) 0.4992(3) 0.3382(3) 0.0303(12) Uani 1 1 d . . . . .
H15 H 0.285823 0.468808 0.296666 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4065(7) 0.8910(3) 0.3588(3) 0.0244(10) Uani 1 1 d . . . . .
C13 C 0.0456(8) 0.5459(4) 0.4159(3) 0.0326(12) Uani 1 1 d . . . . .
H13 H -0.080602 0.547129 0.428069 0.039 Uiso 1 1 calc R U . . .
C14 C 0.0778(9) 0.5043(3) 0.3551(3) 0.0346(13) Uani 1 1 d . . . . .
H14 H -0.027096 0.478751 0.324186 0.042 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 P1 2.4232(11) . ?
W1 C4 2.048(5) . ?
W1 C1 2.071(5) . ?
W1 C2 2.062(5) . ?
W1 C3 2.059(5) . ?
W1 C5 2.058(5) . ?
W2 P1 2.4141(11) . ?
W2 C9 2.038(5) . ?
W2 C8 2.058(5) . ?
W2 C7 2.063(5) . ?
W2 C10 2.036(5) . ?
W2 C6 2.056(5) . ?
Se1 P1 2.2060(13) . ?
Se1 C11 1.925(5) . ?
O8 C8 1.133(7) . ?
O9 C9 1.146(6) . ?
O1 C1 1.124(6) . ?
O4 C4 1.133(6) . ?
O5 C5 1.128(7) . ?
O2 C2 1.130(7) . ?
O7 C7 1.144(6) . ?
O6 C6 1.137(7) . ?
O3 C3 1.128(6) . ?
O10 C10 1.146(7) . ?
C11 C12 1.386(7) . ?
C11 C16 1.390(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.402(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.392(8) . ?
C15 H15 0.9500 . ?
C15 C14 1.394(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(9) . ?
C14 H14 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
C4 W1 P1 90.32(13) . . ?
C4 W1 C1 91.1(2) . . ?
C4 W1 C2 172.69(19) . . ?
C4 W1 C3 89.7(2) . . ?
C4 W1 C5 86.6(2) . . ?
C1 W1 P1 88.93(14) . . ?
C2 W1 P1 96.93(14) . . ?
C2 W1 C1 88.0(2) . . ?
C3 W1 P1 89.05(14) . . ?
C3 W1 C1 177.8(2) . . ?
C3 W1 C2 91.4(2) . . ?
C5 W1 P1 176.91(15) . . ?
C5 W1 C1 90.9(2) . . ?
C5 W1 C2 86.1(2) . . ?
C5 W1 C3 91.2(2) . . ?
C9 W2 P1 85.62(13) . . ?
C9 W2 C8 90.5(2) . . ?
C9 W2 C7 177.39(18) . . ?
C9 W2 C6 89.7(2) . . ?
C8 W2 P1 93.06(13) . . ?
C8 W2 C7 89.5(2) . . ?
C7 W2 P1 96.98(13) . . ?
C10 W2 P1 174.29(17) . . ?
C10 W2 C9 90.4(2) . . ?
C10 W2 C8 91.0(2) . . ?
C10 W2 C7 87.0(2) . . ?
C10 W2 C6 87.5(2) . . ?
C6 W2 P1 88.46(14) . . ?
C6 W2 C8 178.48(19) . . ?
C6 W2 C7 90.2(2) . . ?
C11 Se1 P1 107.95(14) . . ?
W2 P1 W1 132.95(5) . . ?
Se1 P1 W1 104.19(4) . . ?
Se1 P1 W2 122.84(5) . . ?
O9 C9 W2 179.9(5) . . ?
O4 C4 W1 177.1(4) . . ?
O8 C8 W2 178.7(5) . . ?
C12 C11 Se1 117.3(4) . . ?
C12 C11 C16 121.0(5) . . ?
C16 C11 Se1 121.6(4) . . ?
O7 C7 W2 175.0(4) . . ?
O1 C1 W1 177.0(5) . . ?
O10 C10 W2 177.5(5) . . ?
O2 C2 W1 174.2(5) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(5) . . ?
C13 C12 H12 120.5 . . ?
C11 C16 H16 120.4 . . ?
C11 C16 C15 119.2(5) . . ?
C15 C16 H16 120.4 . . ?
O3 C3 W1 178.0(4) . . ?
O5 C5 W1 179.0(5) . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0(5) . . ?
C14 C15 H15 120.0 . . ?
O6 C6 W2 178.8(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(5) . . ?
C13 C14 H14 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 C11 C12 C13 -178.6(4) . . . . ?
Se1 C11 C16 C15 179.2(4) . . . . ?
C11 C12 C13 C14 -0.7(8) . . . . ?
C11 C16 C15 C14 -0.6(8) . . . . ?
C12 C11 C16 C15 2.5(8) . . . . ?
C12 C13 C14 C15 2.6(8) . . . . ?
C16 C11 C12 C13 -1.8(8) . . . . ?
C16 C15 C14 C13 -1.9(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.553
_oxdiff_exptl_absorpt_empirical_full_min 0.642
####################################################################### 
# 
# 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_gl16_lena
_database_code_depnum_ccdc_archive 'CCDC 2083571'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_audit_creation_date             2020-07-10
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 O10 Te2 W2'
_chemical_formula_sum            'C28 H22 O10 Te2 W2'
_chemical_formula_weight         1141.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H22 O10 Te2 W2'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9217(2)
_cell_length_b                   12.1683(2)
_cell_length_c                   13.7521(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.838(2)
_cell_angle_gamma                90
_cell_volume                     1618.79(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20779
_cell_measurement_temperature    123.00(14)
_cell_measurement_theta_max      29.3090
_cell_measurement_theta_min      3.2740
_shelx_estimated_absorpt_T_max   0.414
_shelx_estimated_absorpt_T_min   0.242
_exptl_absorpt_coefficient_mu    8.918
_exptl_absorpt_correction_T_max  0.473
_exptl_absorpt_correction_T_min  0.259
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 3 -2 0.0418
3 -17 -3 0.1106
3 12 -14 0.0973
-6 -5 -14 0.0984
-3 -11 15 0.0675
7 -3 -18 0.1297
0 17 4 0.0871
7 13 6 0.0783
12 2 5 0.0710
-7 10 14 0.0674
12 -6 3 0.0718
5 -16 -1 0.1072
-12 -5 -6 0.0525
1 15 -10 0.0945
-7 1 18 0.0676
4 -16 -1 0.1066
3 12 12 0.0732
4 10 13 0.0737
7 2 14 0.0705
-1 16 -7 0.0933
8 -6 11 0.0712
8 -11 8 0.0685
12 5 -10 0.0934
-1 17 -1 0.0946
5 16 -5 0.0953
9 13 -8 0.0962
12 -8 -8 0.1020
1 -17 -2 0.1126
2 -17 0 0.1080
-14 -1 1 0.0306
-5 -8 17 0.0664

_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.12
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
-12.9854 2.6801 -2.4003 -0.7459 -0.5147 0.4226
2.9912 -16.6892 -2.5358 -0.0910 -0.0599 -0.9941
2.9368 11.5618 -14.2907 -0.3994 0.7364 0.5460
-6.1048 -4.9880 -14.2225 -0.9841 0.0245 -0.1757
-3.3709 -10.7985 14.9994 0.4150 -0.7648 -0.4929
7.4279 -2.6570 -18.0325 -0.4489 0.8238 -0.3461
-0.0069 16.7885 3.8603 0.3025 0.1682 0.9382
6.7603 13.2461 5.7141 0.7015 0.3839 0.6004
12.1434 2.2847 5.3148 0.8719 0.4738 -0.1233
-7.4277 10.0908 13.8113 0.3181 -0.5817 0.7486
12.0509 -5.8664 3.4027 0.7185 0.3886 -0.5768
5.4633 -15.7881 -1.4782 0.0888 0.0445 -0.9951
-11.5953 -4.7072 -5.6561 -0.8782 -0.4778 -0.0234
0.5111 14.7746 -9.7335 -0.2941 0.5438 0.7860
-7.1598 0.7298 18.4216 0.4649 -0.8537 0.2345
4.0802 -16.4043 -1.4199 0.0164 -0.0341 -0.9993
2.5653 12.1349 12.1124 0.7656 -0.0176 0.6431
3.6477 10.4312 13.0522 0.8493 -0.0201 0.5275
7.0040 2.0317 14.0613 0.9996 -0.0254 -0.0077
-0.5629 15.6888 -7.4271 -0.2385 0.4419 0.8648
8.1900 -6.1144 11.2530 0.8712 -0.0235 -0.4904
7.8550 -10.7475 7.8080 0.6643 -0.0190 -0.7472
12.4875 5.4047 -9.9303 0.2326 0.9725 0.0090
-1.0809 17.0814 -0.5180 0.0546 0.2448 0.9680
4.9917 15.7029 -5.0325 0.1507 0.6426 0.7512
8.8185 12.5206 -7.6959 0.2013 0.8500 0.4868
11.8930 -7.9254 -8.4314 0.1659 0.6811 -0.7131
0.6931 -17.0541 -1.9731 -0.1854 -0.1928 -0.9636
2.0991 -16.9526 -0.2672 -0.0370 -0.1714 -0.9845
-13.7606 -0.7170 0.9056 -0.6640 -0.7016 0.2584
-4.8629 -7.6067 17.1123 0.4584 -0.8437 -0.2794

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30810
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.431
_diffrn_reflns_theta_min         2.850
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5431
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  76.00   0.50   12.00    --   12.59  77.00 150.00  168
  2  ω     -8.00  82.00   0.50   12.00    --   12.59  57.00  30.00  180
  3  ω    -55.00  35.00   0.50   12.00    --   12.59 -57.00-120.00  180
  4  ω    -45.00  67.00   0.50   12.00    --  -11.50  77.00-180.00  224
  5  ω    -85.00  18.00   0.50   12.00    --  -11.50 -57.00-150.00  206
  6  ω   -102.00 -35.00   0.50   12.00    --  -11.50-178.00-150.00  134
  7  ω   -102.00 -35.00   0.50   12.00    --  -11.50-178.00 -90.00  134
  8  ω     -4.00  55.00   0.50   12.00    --   12.59 -99.00 150.00  118
  9  ω     57.00 103.00   0.50   12.00    --   12.59 178.00-120.00   92
 10  ω     -4.00  21.00   0.50   12.00    --   12.59 -99.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0507909000
_diffrn_orient_matrix_UB_12      0.0077656000
_diffrn_orient_matrix_UB_13      0.0446711000
_diffrn_orient_matrix_UB_21      0.0482694000
_diffrn_orient_matrix_UB_22      0.0165314000
_diffrn_orient_matrix_UB_23      -0.0282382000
_diffrn_orient_matrix_UB_31      -0.0215201000
_diffrn_orient_matrix_UB_32      0.0553754000
_diffrn_orient_matrix_UB_33      0.0021716000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4027
_reflns_number_total             4243
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.105
_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     193
_refine_ls_number_reflns         4243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0175
_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)+(0.0149P)²+1.5380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0367
_refine_ls_wR_factor_ref         0.0374
_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.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C)
;
_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 0.72892(2) 0.34558(2) 0.39322(2) 0.01772(4) Uani 1 1 d . . . . .
Te1 Te 0.63909(2) 0.47014(2) 0.53750(2) 0.01649(4) Uani 1 1 d . . . . .
O5 O 0.8344(2) 0.19466(18) 0.24152(16) 0.0398(5) Uani 1 1 d . . . . .
O4 O 0.9478(2) 0.53144(17) 0.37770(15) 0.0353(5) Uani 1 1 d . . . . .
O1 O 0.5163(2) 0.44144(17) 0.20505(15) 0.0389(5) Uani 1 1 d . . . . .
O3 O 0.9549(2) 0.23051(17) 0.56394(15) 0.0350(5) Uani 1 1 d . . . . .
C13 C 0.8690(3) 0.4647(2) 0.38253(18) 0.0229(5) Uani 1 1 d . . . . .
O2 O 0.5262(2) 0.14961(16) 0.4189(2) 0.0441(6) Uani 1 1 d . . . . .
C10 C 0.5902(3) 0.4087(2) 0.27407(19) 0.0254(5) Uani 1 1 d . . . . .
C11 C 0.5946(3) 0.2223(2) 0.4096(2) 0.0274(6) Uani 1 1 d . . . . .
C12 C 0.8735(3) 0.2741(2) 0.50552(19) 0.0230(5) Uani 1 1 d . . . . .
C1 C 0.7133(2) 0.63568(19) 0.54607(18) 0.0185(5) Uani 1 1 d . . . . .
C14 C 0.7977(3) 0.2504(2) 0.2979(2) 0.0264(6) Uani 1 1 d . . . . .
C9 C 0.6191(3) 0.6780(2) 0.35970(18) 0.0251(5) Uani 1 1 d . . . . .
H9A H 0.638785 0.601011 0.347103 0.038 Uiso 1 1 calc R U . . .
H9B H 0.652583 0.725262 0.312428 0.038 Uiso 1 1 calc R U . . .
H9C H 0.519114 0.687882 0.351309 0.038 Uiso 1 1 calc R U . . .
C2 C 0.7844(2) 0.6700(2) 0.64164(18) 0.0201(5) Uani 1 1 d . . . . .
C8 C 0.6909(2) 0.7084(2) 0.46464(18) 0.0193(5) Uani 1 1 d . . . . .
C3 C 0.8152(3) 0.5944(2) 0.73079(18) 0.0256(5) Uani 1 1 d . . . . .
H3A H 0.728405 0.571657 0.747603 0.038 Uiso 1 1 calc R U . . .
H3B H 0.872744 0.632998 0.787689 0.038 Uiso 1 1 calc R U . . .
H3C H 0.864581 0.529340 0.714991 0.038 Uiso 1 1 calc R U . . .
C5 C 0.8045(3) 0.8533(2) 0.5757(2) 0.0266(6) Uani 1 1 d . . . . .
C7 C 0.7368(3) 0.8161(2) 0.48211(19) 0.0242(5) Uani 1 1 d . . . . .
H7 H 0.721298 0.866199 0.427810 0.029 Uiso 1 1 calc R U . . .
C4 C 0.8289(3) 0.7786(2) 0.65387(19) 0.0250(5) Uani 1 1 d . . . . .
H4 H 0.877700 0.802359 0.717843 0.030 Uiso 1 1 calc R U . . .
C6 C 0.8491(4) 0.9717(2) 0.5912(2) 0.0423(8) Uani 1 1 d . . . . .
H6A H 0.863029 1.002401 0.528305 0.063 Uiso 1 1 calc R U . . .
H6B H 0.935764 0.975883 0.641816 0.063 Uiso 1 1 calc R U . . .
H6C H 0.777409 1.013806 0.613639 0.063 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 Te1 2.79539(17) . ?
W1 C13 2.036(3) . ?
W1 C10 2.041(3) . ?
W1 C11 2.052(3) . ?
W1 C12 2.053(3) . ?
W1 C14 1.980(3) . ?
Te1 Te1 2.8186(3) 3_666 ?
Te1 C1 2.139(2) . ?
O5 C14 1.149(3) . ?
O4 C13 1.139(3) . ?
O1 C10 1.135(3) . ?
O3 C12 1.136(3) . ?
O2 C11 1.139(3) . ?
C1 C2 1.410(3) . ?
C1 C8 1.405(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C8 1.507(3) . ?
C2 C3 1.509(4) . ?
C2 C4 1.392(4) . ?
C8 C7 1.391(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 C7 1.388(4) . ?
C5 C4 1.387(4) . ?
C5 C6 1.509(4) . ?
C7 H7 0.9500 . ?
C4 H4 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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
C13 W1 Te1 89.76(7) . . ?
C13 W1 C10 91.35(10) . . ?
C13 W1 C11 177.23(11) . . ?
C13 W1 C12 88.95(10) . . ?
C10 W1 Te1 95.82(7) . . ?
C10 W1 C11 91.42(11) . . ?
C10 W1 C12 175.58(10) . . ?
C11 W1 Te1 90.06(7) . . ?
C11 W1 C12 88.29(10) . . ?
C12 W1 Te1 88.59(7) . . ?
C14 W1 Te1 176.27(8) . . ?
C14 W1 C13 91.55(10) . . ?
C14 W1 C10 87.64(11) . . ?
C14 W1 C11 88.47(11) . . ?
C14 W1 C12 87.94(11) . . ?
W1 Te1 Te1 108.710(8) . 3_666 ?
C1 Te1 W1 112.93(6) . . ?
C1 Te1 Te1 94.27(7) . 3_666 ?
O4 C13 W1 179.2(2) . . ?
O1 C10 W1 176.9(2) . . ?
O2 C11 W1 176.0(2) . . ?
O3 C12 W1 176.2(2) . . ?
C2 C1 Te1 115.14(18) . . ?
C8 C1 Te1 123.86(17) . . ?
C8 C1 C2 121.0(2) . . ?
O5 C14 W1 178.3(2) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
C1 C2 C3 123.1(2) . . ?
C4 C2 C1 118.3(2) . . ?
C4 C2 C3 118.6(2) . . ?
C1 C8 C9 124.5(2) . . ?
C7 C8 C1 117.9(2) . . ?
C7 C8 C9 117.6(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C7 C5 C6 120.6(3) . . ?
C4 C5 C7 118.0(2) . . ?
C4 C5 C6 121.4(3) . . ?
C8 C7 H7 118.7 . . ?
C5 C7 C8 122.7(2) . . ?
C5 C7 H7 118.7 . . ?
C2 C4 H4 118.9 . . ?
C5 C4 C2 122.1(2) . . ?
C5 C4 H4 118.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te1 C1 C2 C3 4.0(3) . . . . ?
Te1 C1 C2 C4 -176.54(18) . . . . ?
Te1 C1 C8 C9 -3.6(3) . . . . ?
Te1 C1 C8 C7 175.74(18) . . . . ?
C1 C2 C4 C5 0.6(4) . . . . ?
C1 C8 C7 C5 0.7(4) . . . . ?
C9 C8 C7 C5 -179.9(2) . . . . ?
C2 C1 C8 C9 178.5(2) . . . . ?
C2 C1 C8 C7 -2.2(4) . . . . ?
C8 C1 C2 C3 -178.0(2) . . . . ?
C8 C1 C2 C4 1.5(4) . . . . ?
C3 C2 C4 C5 -179.9(2) . . . . ?
C7 C5 C4 C2 -1.9(4) . . . . ?
C4 C5 C7 C8 1.3(4) . . . . ?
C6 C5 C7 C8 -178.4(3) . . . . ?
C6 C5 C4 C2 177.8(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 1.177
_oxdiff_exptl_absorpt_empirical_full_min 0.871
