# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_flp075c3
_database_code_depnum_ccdc_archive 'CCDC 2115682'
loop_
_audit_author_name
_audit_author_address
'Florian Pachel'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2021-10-14
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H18 I8 N6 W6, I3, 3(B F4), H2 O'
_chemical_formula_sum            'C12 H20 B3 F12 I11 N6 O W6'
_chemical_formula_weight         3023.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48  H80  B12  F48  I44  N24  O4  W24  '
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.34070(10)
_cell_length_b                   22.0546(2)
_cell_length_c                   12.34680(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.5430(10)
_cell_angle_gamma                90
_cell_volume                     4706.53(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    67683
_cell_measurement_temperature    99.99(11)
_cell_measurement_theta_max      45.0060
_cell_measurement_theta_min      2.3300
_shelx_estimated_absorpt_T_max   0.569
_shelx_estimated_absorpt_T_min   0.059
_exptl_absorpt_coefficient_mu    21.890
_exptl_absorpt_correction_T_max  0.557
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
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 red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    4.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5168
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
16 -9 -16 0.0430
11 6 12 0.1027
-24 0 0 0.1425
-10 -24 10 0.0390
3 -23 10 0.0705
1 31 -1 0.0110
-1 -31 1 0.0183
15 25 0 0.0641
-7 28 7 0.0194
0 28 7 0.0294
1 9 15 0.0741
-17 6 16 0.0378

_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.09
_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
15.8438 -8.5742 -15.7158 0.9128 0.2707 -0.3059
11.0049 6.3407 11.9848 -0.6720 -0.1969 -0.7139
-24.2338 -0.1208 -0.2629 -0.0102 0.0005 0.9999
-10.1178 -24.4097 10.1563 -0.5833 0.7882 0.1961
3.4167 -23.2452 9.9094 -0.5554 0.7525 -0.3539
0.5950 31.0555 -0.8663 0.0432 -0.9990 -0.0090
-0.5950 -31.0555 0.8663 -0.0432 0.9990 0.0090
14.5881 25.1088 -0.4626 0.0361 -0.8057 -0.5912
-6.8881 28.3222 6.7223 -0.3959 -0.9087 0.1326
-0.4747 28.3568 6.8301 -0.3953 -0.9089 -0.1329
1.3244 9.3228 15.3288 -0.8730 -0.2926 -0.3901
-16.5002 6.4744 15.8738 -0.9220 -0.2032 0.3296

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0091
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            117404
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.357
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -63.00   0.50   15.00    --  -38.33 134.00 122.00   50
  2  ω    -88.00 -48.00   0.50   15.00    --  -38.33 134.00 -56.00   80
  3  ω     18.00  90.00   0.50   15.00    --   40.83-134.00-123.00  144
  4  ω     60.00  90.00   0.50   15.00    --   40.83-134.00  56.00   60
  5  ω    -56.00 -19.00   0.50   15.00    --  -38.33 -77.00-120.00   74
  6  ω    -41.00 -15.00   0.50   15.00    --  -38.33 -91.00 150.45   52
  7  ω    -40.00 -15.00   0.50   15.00    --  -38.33 -87.00-157.84   50
  8  ω    -42.00 -16.00   0.50   15.00    --  -38.33 -83.00  68.14   52
  9  ω    -42.00 -16.00   0.50   15.00    --  -38.33 -87.00   6.26   52
 10  ω    -47.00 -20.00   0.50   15.00    --  -38.33 -77.00-180.00   54
 11  ω    -41.00 -14.00   0.50   15.00    --  -38.33 -87.00 -77.93   54
 12  ω    -13.00  13.00   0.50   15.00    --   40.83 -99.00  90.00   52
 13  ω    -29.00  20.00   0.50   15.00    --   40.83 -37.00 150.00   98
 14  ω     -5.00  42.00   0.50   15.00    --   40.83 -57.00 -60.00   94
 15  ω     51.00  77.00   0.50   15.00    --   40.83 178.00-150.00   52
 16  ω     69.00  95.00   0.50   15.00    --   40.83  19.00-180.00   52
 17  ω    -30.00  17.00   0.50   15.00    --   40.83 -77.00 150.00   94
 18  ω     26.00  58.00   0.50   15.00    --   40.83 -77.00 150.00   64
 19  ω    -28.00  21.00   0.50   15.00    --   40.83 -37.00   0.00   98
 20  ω     31.00  63.00   0.50   15.00    --   40.83  77.00 -90.00   64
 21  ω    -30.00  -2.00   0.50   15.00    --   40.83 -19.00   0.00   56
 22  ω     31.00  89.00   0.50   15.00    --   40.83  57.00 150.00  116
 23  ω     23.00 105.00   0.50   15.00    --   40.83  77.00  60.00  164
 24  ω    -20.00   6.00   0.50   15.00    --   40.83 -37.00 -60.00   52
 25  ω    -31.00   4.00   0.50   15.00    --   40.83 -19.00  60.00   70
 26  ω    -29.00  -3.00   0.50   15.00    --   40.83 -37.00 120.00   52
 27  ω     70.00 112.00   0.50   15.00    --   40.83  19.00 150.00   84
 28  ω     68.00 112.00   0.50   15.00    --   40.83  37.00-120.00   88
 29  ω     87.00 112.00   0.50   15.00    --   40.83 178.00  90.00   50
 30  ω     42.00  82.00   0.50   15.00    --   40.83 178.00 120.00   80
 31  ω     55.00  82.00   0.50   15.00    --   40.83-178.00-180.00   54
 32  ω     86.00 112.00   0.50   15.00    --   40.83-178.00-180.00   52
 33  ω     42.00  80.00   0.50   15.00    --   40.83  37.00 -60.00   76
 34  ω     57.00  83.00   0.50   15.00    --   40.83  37.00  60.00   52
 35  ω     35.00  70.00   0.50   15.00    --   40.83 -99.00  90.00   70
 36  ω    -30.00   4.00   0.50   15.00    --   40.83 -19.00-120.00   68
 37  ω     35.00  61.00   0.50   15.00    --   40.83  77.00 120.00   52
 38  ω     -1.00  25.00   0.50   15.00    --   40.83 -99.00-180.00   52
 39  ω    -27.00   4.00   0.50   15.00    --   40.83 -19.00 -60.00   62
 40  ω     30.00  75.00   0.50   15.00    --   40.83  57.00-150.00   90
 41  ω    -22.00  19.00   0.50   15.00    --   40.83 -99.00 -30.00   82
 42  ω     44.00  70.00   0.50   15.00    --   40.83 -99.00 -30.00   52
 43  ω     29.00  55.00   0.50   15.00    --   40.83  57.00 -90.00   52
 44  ω     85.00 111.00   0.50   15.00    --   40.83  57.00 -90.00   52
 45  ω    -10.00  16.00   0.50   15.00    --   40.83 -99.00 120.00   52
 46  ω     26.00  71.00   0.50   15.00    --   40.83 -99.00 120.00   90
 47  ω     -5.00  59.00   0.50   15.00    --   40.83 -77.00-150.00  128
 48  ω     -7.00  19.00   0.50   15.00    --   40.83 -99.00 -90.00   52
 49  ω     33.00  71.00   0.50   15.00    --   40.83 -99.00 -90.00   76
 50  ω     30.00  56.00   0.50   15.00    --   40.83  57.00  60.00   52
 51  ω     66.00 113.00   0.50   15.00    --   40.83  57.00  60.00   94
 52  ω     38.00  74.00   0.50   15.00    --   40.83  19.00-120.00   72
 53  ω     78.00 113.00   0.50   15.00    --   40.83  19.00-120.00   70
 54  ω     30.00  80.00   0.50   15.00    --   40.83  57.00   0.00  100
 55  ω     36.00 108.00   0.50   15.00    --   40.83  37.00   0.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0010411000
_diffrn_orient_matrix_UB_12      -0.0002162000
_diffrn_orient_matrix_UB_13      -0.0569125000
_diffrn_orient_matrix_UB_21      0.0001360000
_diffrn_orient_matrix_UB_22      -0.0321589000
_diffrn_orient_matrix_UB_23      0.0004564000
_diffrn_orient_matrix_UB_31      -0.0410251000
_diffrn_orient_matrix_UB_32      -0.0001135000
_diffrn_orient_matrix_UB_33      -0.0218349000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7002
_reflns_number_total             7185
_reflns_odcompleteness_completeness 71.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     52.01
_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 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.953
_refine_diff_density_min         -1.809
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         7185
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0198
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0135P)²+65.2762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 1*[Sof(F4C)]+1*[Sof(F4B)]+1*[Sof(F4A)]=1 with esd of 0.001
 Sof(F3B)=1-FVAR(1)
 Sof(F3A)=FVAR(1)
 Sof(F6A)=1-FVAR(2)
 Sof(F6B)=FVAR(2)
 Sof(F5B)=1-FVAR(3)
 Sof(F5A)=FVAR(3)
3.a Free rotating group:
 O1(H1)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.16105(2) 0.70627(2) 0.49691(2) 0.01064(3) Uani 1 1 d . . . . .
W2 W 0.23658(2) 0.80153(2) 0.61336(2) 0.01100(3) Uani 1 1 d . . . . .
W3 W 0.31127(2) 0.69781(2) 0.61562(2) 0.01057(3) Uani 1 1 d . . . . .
I1 I 0.20731(2) 0.70431(2) 0.73572(2) 0.01540(5) Uani 1 1 d . . . . .
I2 I 0.07839(2) 0.81305(2) 0.49386(2) 0.01642(5) Uani 1 1 d . . . . .
I3 I 0.10649(2) 0.70448(2) 0.25808(2) 0.01431(5) Uani 1 1 d . . . . .
I4 I 0.26446(2) 0.90382(2) 0.50192(2) 0.01767(5) Uani 1 1 d . . . . .
I5 I 0.37409(2) 0.73680(2) 1.02962(2) 0.02901(7) Uani 1 1 d . . . . .
I6 I 0.500000 0.73902(2) 1.250000 0.02221(8) Uani 1 2 d S T P . .
N1 N 0.0604(2) 0.65568(18) 0.4989(3) 0.0190(7) Uani 1 1 d . . . . .
N2 N 0.2228(2) 0.85916(18) 0.7462(3) 0.0209(7) Uani 1 1 d . . . . .
N3 N 0.3765(2) 0.63626(17) 0.7500(3) 0.0187(7) Uani 1 1 d . . . . .
F1 F 0.5345(2) 0.42818(18) 0.6876(3) 0.0467(9) Uani 1 1 d . . . . .
F2 F 0.44390(19) 0.50070(18) 0.6742(3) 0.0420(8) Uani 1 1 d . . . . .
F3A F 0.2580(6) 1.0490(15) 0.6817(9) 0.050(6) Uani 0.50(6) 1 d . . P A 1
F3B F 0.2563(7) 1.0203(14) 0.715(4) 0.085(8) Uani 0.50(6) 1 d . . P A 2
F4A F 0.3657(6) 1.0093(7) 0.6556(12) 0.038(3) Uani 0.49(3) 1 d . . P A 1
F4B F 0.372(2) 1.067(2) 0.715(5) 0.104(19) Uani 0.23(2) 1 d . . P A 2
F4C F 0.349(2) 1.034(2) 0.650(3) 0.073(11) Uani 0.28(3) 1 d . . P A 3
F5A F 0.3727(4) 1.0629(5) 0.8196(11) 0.112(8) Uani 0.80(2) 1 d . . P A 1
F5B F 0.3580(15) 1.0208(16) 0.860(2) 0.057(10) Uani 0.20(2) 1 d . . P A 2
F6A F 0.3271(8) 0.9745(8) 0.7939(11) 0.074(5) Uani 0.52(3) 1 d . . P A 1
F6B F 0.3630(9) 0.9595(5) 0.7591(13) 0.073(6) Uani 0.48(3) 1 d . . P A 2
C1 C 0.0137(3) 0.6262(2) 0.5125(4) 0.0244(9) Uani 1 1 d . . . . .
C2 C -0.0463(3) 0.5886(3) 0.5305(6) 0.0400(14) Uani 1 1 d . . . . .
H2A H -0.075553 0.568330 0.458403 0.060 Uiso 1 1 calc R U . . .
H2B H -0.081306 0.614011 0.555928 0.060 Uiso 1 1 calc R U . . .
H2C H -0.022462 0.558037 0.589371 0.060 Uiso 1 1 calc R U . . .
C3 C 0.2194(3) 0.8886(2) 0.8203(4) 0.0245(9) Uani 1 1 d . . . . .
C4 C 0.2176(3) 0.9252(3) 0.9167(5) 0.0380(13) Uani 1 1 d . . . . .
H4A H 0.173099 0.952710 0.891801 0.057 Uiso 1 1 calc R U . . .
H4B H 0.265381 0.948859 0.945679 0.057 Uiso 1 1 calc R U . . .
H4C H 0.212941 0.898731 0.977874 0.057 Uiso 1 1 calc R U . . .
C5 C 0.3991(2) 0.6023(2) 0.8227(4) 0.0198(8) Uani 1 1 d . . . . .
C6 C 0.4266(3) 0.5592(2) 0.9173(4) 0.0265(9) Uani 1 1 d . . . . .
H6A H 0.389935 0.525464 0.904817 0.040 Uiso 1 1 calc R U . . .
H6B H 0.431055 0.579515 0.989786 0.040 Uiso 1 1 calc R U . . .
H6C H 0.477420 0.543574 0.920815 0.040 Uiso 1 1 calc R U . . .
B1 B 0.500000 0.4632(4) 0.750000 0.0312(16) Uani 1 2 d S T P . .
B2 B 0.3323(3) 1.0238(3) 0.7411(5) 0.0304(12) Uani 1 1 d . . . . .
O1 O 0.500000 0.9297(5) 0.750000 0.112(5) Uani 1 2 d GS T P . .
H1 H 0.477581 0.949569 0.686638 0.169 Uiso 1 1 d G 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 W2 2.6584(2) . ?
W1 W2 2.6680(2) 7_566 ?
W1 W3 2.65922(19) . ?
W1 W3 2.6714(2) 7_566 ?
W1 I1 2.7824(3) . ?
W1 I2 2.7942(3) . ?
W1 I3 2.7792(3) . ?
W1 I4 2.7835(3) 7_566 ?
W1 N1 2.163(4) . ?
W2 W3 2.6616(2) . ?
W2 W3 2.6652(2) 7_566 ?
W2 I1 2.7767(3) . ?
W2 I2 2.7919(3) . ?
W2 I3 2.7866(3) 7_566 ?
W2 I4 2.7776(3) . ?
W2 N2 2.155(4) . ?
W3 I1 2.7832(3) . ?
W3 I2 2.7947(3) 7_566 ?
W3 I3 2.7888(3) 7_566 ?
W3 I4 2.7767(3) 7_566 ?
W3 N3 2.168(4) . ?
I5 I6 2.9215(3) . ?
N1 C1 1.133(6) . ?
N2 C3 1.141(6) . ?
N3 C5 1.135(6) . ?
F1 B1 1.385(6) . ?
F2 B1 1.405(6) . ?
F3A B2 1.426(14) . ?
F3B B2 1.324(14) . ?
F4A B2 1.424(12) . ?
F4B B2 1.31(4) . ?
F4C B2 1.28(3) . ?
F5A B2 1.323(8) . ?
F5B B2 1.38(2) . ?
F6A B2 1.287(12) . ?
F6B B2 1.515(12) . ?
C1 C2 1.453(6) . ?
C3 C4 1.448(7) . ?
C5 C6 1.460(6) . ?

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
W2 W1 W2 89.919(6) . 7_566 ?
W2 W1 W3 60.008(5) . 7_566 ?
W2 W1 W3 60.070(6) . . ?
W2 W1 W3 59.801(5) 7_566 7_566 ?
W2 W1 I1 61.324(7) . . ?
W2 W1 I1 121.508(8) 7_566 . ?
W2 W1 I2 61.539(7) . . ?
W2 W1 I2 121.243(8) 7_566 . ?
W2 W1 I3 121.506(8) . . ?
W2 W1 I3 61.496(7) 7_566 . ?
W2 W1 I4 121.365(8) . 7_566 ?
W2 W1 I4 61.219(7) 7_566 7_566 ?
W3 W1 W2 60.039(5) . 7_566 ?
W3 W1 W3 90.010(6) . 7_566 ?
W3 W1 I1 61.473(6) . . ?
W3 W1 I1 121.321(8) 7_566 . ?
W3 W1 I2 61.455(7) 7_566 . ?
W3 W1 I2 121.600(8) . . ?
W3 W1 I3 121.519(8) . . ?
W3 W1 I3 61.512(7) 7_566 . ?
W3 W1 I4 121.009(8) 7_566 7_566 ?
W3 W1 I4 61.299(7) . 7_566 ?
I1 W1 I2 89.946(9) . . ?
I1 W1 I4 90.335(9) . 7_566 ?
I3 W1 I1 176.428(9) . . ?
I3 W1 I2 89.798(8) . . ?
I3 W1 I4 89.716(9) . 7_566 ?
I4 W1 I2 176.692(9) 7_566 . ?
N1 W1 W2 136.14(10) . 7_566 ?
N1 W1 W2 133.91(10) . . ?
N1 W1 W3 136.51(10) . 7_566 ?
N1 W1 W3 133.46(10) . . ?
N1 W1 I1 86.49(9) . . ?
N1 W1 I2 88.50(10) . . ?
N1 W1 I3 89.94(9) . . ?
N1 W1 I4 88.23(10) . 7_566 ?
W1 W2 W1 90.082(6) . 7_566 ?
W1 W2 W3 59.981(5) . . ?
W1 W2 W3 60.238(5) . 7_566 ?
W1 W2 I1 61.540(7) . . ?
W1 W2 I1 121.672(8) 7_566 . ?
W1 W2 I2 121.363(8) 7_566 . ?
W1 W2 I2 61.627(7) . . ?
W1 W2 I3 61.218(6) 7_566 7_566 ?
W1 W2 I3 121.503(8) . 7_566 ?
W1 W2 I4 121.529(8) . . ?
W1 W2 I4 61.449(7) 7_566 . ?
W3 W2 W1 60.163(5) . 7_566 ?
W3 W2 W1 59.818(5) 7_566 7_566 ?
W3 W2 W3 90.091(6) . 7_566 ?
W3 W2 I1 121.768(8) 7_566 . ?
W3 W2 I1 61.521(7) . . ?
W3 W2 I2 121.598(8) . . ?
W3 W2 I2 61.558(7) 7_566 . ?
W3 W2 I3 61.527(7) . 7_566 ?
W3 W2 I3 121.020(8) 7_566 7_566 ?
W3 W2 I4 61.305(7) 7_566 . ?
W3 W2 I4 121.591(8) . . ?
I1 W2 I2 90.111(9) . . ?
I1 W2 I3 90.241(8) . 7_566 ?
I1 W2 I4 176.214(10) . . ?
I3 W2 I2 176.469(9) 7_566 . ?
I4 W2 I2 89.730(9) . . ?
I4 W2 I3 89.687(9) . 7_566 ?
N2 W2 W1 135.04(10) . 7_566 ?
N2 W2 W1 134.85(10) . . ?
N2 W2 W3 133.60(10) . . ?
N2 W2 W3 136.31(10) . 7_566 ?
N2 W2 I1 87.04(11) . . ?
N2 W2 I2 89.03(10) . . ?
N2 W2 I3 87.48(10) . 7_566 ?
N2 W2 I4 89.18(11) . . ?
W1 W3 W1 89.992(6) . 7_566 ?
W1 W3 W2 60.143(5) . 7_566 ?
W1 W3 W2 59.950(5) . . ?
W1 W3 I1 61.444(6) . . ?
W1 W3 I1 121.302(8) 7_566 . ?
W1 W3 I2 121.583(8) . 7_566 ?
W1 W3 I2 61.437(7) 7_566 7_566 ?
W1 W3 I3 61.149(7) 7_566 7_566 ?
W1 W3 I3 121.388(8) . 7_566 ?
W1 W3 I4 61.557(7) . 7_566 ?
W1 W3 I4 121.083(8) 7_566 7_566 ?
W2 W3 W1 59.755(5) 7_566 7_566 ?
W2 W3 W1 60.038(5) . 7_566 ?
W2 W3 W2 89.909(6) . 7_566 ?
W2 W3 I1 61.276(7) . . ?
W2 W3 I1 121.583(8) 7_566 . ?
W2 W3 I2 121.462(8) . 7_566 ?
W2 W3 I2 61.454(7) 7_566 7_566 ?
W2 W3 I3 61.443(7) . 7_566 ?
W2 W3 I3 120.892(8) 7_566 7_566 ?
W2 W3 I4 61.342(7) 7_566 7_566 ?
W2 W3 I4 121.503(8) . 7_566 ?
I1 W3 I2 176.460(9) . 7_566 ?
I1 W3 I3 90.062(8) . 7_566 ?
I3 W3 I2 89.591(9) 7_566 7_566 ?
I4 W3 I1 90.461(9) 7_566 . ?
I4 W3 I2 89.691(9) 7_566 7_566 ?
I4 W3 I3 176.768(9) 7_566 7_566 ?
N3 W3 W1 137.88(10) . 7_566 ?
N3 W3 W1 132.12(10) . . ?
N3 W3 W2 135.81(10) . 7_566 ?
N3 W3 W2 134.15(10) . . ?
N3 W3 I1 85.73(10) . . ?
N3 W3 I2 90.75(10) . 7_566 ?
N3 W3 I3 89.94(10) . 7_566 ?
N3 W3 I4 86.92(10) . 7_566 ?
W1 I1 W3 57.083(6) . . ?
W2 I1 W1 57.136(6) . . ?
W2 I1 W3 57.203(6) . . ?
W1 I2 W3 57.107(6) . 7_566 ?
W2 I2 W1 56.834(6) . . ?
W2 I2 W3 56.989(6) . 7_566 ?
W1 I3 W2 57.285(6) . 7_566 ?
W1 I3 W3 57.340(6) . 7_566 ?
W2 I3 W3 57.030(6) 7_566 7_566 ?
W2 I4 W1 57.342(7) . 7_566 ?
W3 I4 W1 57.148(6) 7_566 7_566 ?
W3 I4 W2 57.353(7) 7_566 . ?
I5 I6 I5 178.08(2) . 2_657 ?
C1 N1 W1 171.4(4) . . ?
C3 N2 W2 176.3(4) . . ?
C5 N3 W3 168.6(4) . . ?
N1 C1 C2 179.6(6) . . ?
N2 C3 C4 178.1(6) . . ?
N3 C5 C6 178.5(5) . . ?
F1 B1 F1 112.2(7) . 2_656 ?
F1 B1 F2 109.1(2) . . ?
F1 B1 F2 109.1(2) 2_656 2_656 ?
F1 B1 F2 109.2(2) . 2_656 ?
F1 B1 F2 109.2(2) 2_656 . ?
F2 B1 F2 107.9(7) . 2_656 ?
F3B B2 F5B 102(2) . . ?
F3B B2 F6B 106.9(17) . . ?
F4A B2 F3A 106.3(8) . . ?
F4B B2 F3B 128(2) . . ?
F4B B2 F5B 106(3) . . ?
F4B B2 F6B 120.5(17) . . ?
F5A B2 F3A 109.1(12) . . ?
F5A B2 F4A 114.5(9) . . ?
F5B B2 F6B 79.7(16) . . ?
F6A B2 F3A 111.7(14) . . ?
F6A B2 F4A 108.0(12) . . ?
F6A B2 F5A 107.3(11) . . ?

_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.643
_oxdiff_exptl_absorpt_empirical_full_min 0.535
####################################################################### 
# 
# 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_flp087x
_database_code_depnum_ccdc_archive 'CCDC 2152223'
loop_
_audit_author_name
_audit_author_address
'Florian Pachel'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2022-02-15
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H18 I8 N6 W6, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C16 H24 B4 F16 I8 N8 W6'
_chemical_formula_weight         2793.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'W6 I8 C12 H N12 B F4'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.6622(3)
_cell_length_b                   21.8926(4)
_cell_length_c                   16.3392(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.424(2)
_cell_angle_gamma                90
_cell_volume                     4872.51(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17633
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      37.8120
_cell_measurement_theta_min      2.1980
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.417
_exptl_absorpt_coefficient_mu    19.263
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.809
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4832
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-14 11 14 0.0060
14 -11 -14 0.0060
11 -4 18 0.0329
-10 4 -18 0.0183
5 -6 21 0.0309
2 7 -22 0.0168
15 7 -15 0.0092
19 2 1 0.0214
-15 -16 8 0.0278
13 18 -12 0.0128
3 -12 21 0.0323
-17 -7 -8 0.0236
1 -28 10 0.0323
6 -25 -12 0.0147
13 -20 7 0.0259

_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.012
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-14.1208 11.2319 14.4897 -0.0266 -0.9996 0.0090
14.1208 -11.2319 -14.4897 0.0266 0.9996 -0.0090
10.5280 -3.9739 18.0333 0.0021 -0.0188 0.9998
-10.2056 3.7212 -18.3393 -0.0015 0.0410 -0.9992
5.2555 -6.0510 21.1476 0.1721 -0.2658 0.9485
1.9072 7.4303 -22.3516 -0.3474 0.5423 -0.7650
14.5491 6.9770 -15.4691 -0.5340 0.8385 -0.1083
19.0913 2.4252 0.6935 -0.4142 0.6537 0.6333
-15.4378 -16.4175 7.7123 0.8037 -0.5743 -0.1557
13.0088 17.5570 -11.9881 -0.8114 0.5790 -0.0800
2.9598 -11.8525 20.6402 0.3863 -0.2731 0.8810
-16.9513 -6.7903 -8.1011 0.4777 -0.3435 -0.8086
0.8053 -27.9625 9.6177 0.8669 0.0995 0.4885
5.9725 -25.1942 -11.7361 0.6052 0.7877 -0.1152
12.9369 -20.2106 6.7748 0.4033 0.5278 0.7475

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            166702
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.873
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  63.00   0.50   30.50    --   23.41-118.00 157.00   88
  2  ω     34.00  59.00   0.50   30.50    --   23.41-157.00   2.00   50
  3  ω    -85.00 -59.00   0.50   30.50    --  -21.38 -57.00 150.00   52
  4  ω    -35.00   4.00   0.50   30.50    --   23.41 -19.00-120.00   78
  5  ω     42.00  93.00   0.50   30.50    --   23.41 178.00   0.00  102
  6  ω     67.00  92.00   0.50   30.50    --   23.41  77.00-120.00   50
  7  ω     43.00  83.00   0.50   30.50    --   23.41 178.00-120.00   80
  8  ω     12.00  92.00   0.50   30.50    --   23.41  57.00-150.00  160
  9  ω      7.00  55.00   0.50   30.50    --   23.41  77.00-120.00   96
 10  ω      8.00  42.00   0.50   30.50    --   23.41  77.00-180.00   68
 11  ω     44.00  70.00   0.50   30.50    --   23.41  77.00-180.00   52
 12  ω     42.00  69.00   0.50   30.50    --   23.41 178.00  90.00   54
 13  ω      8.00  92.00   0.50   30.50    --   23.41  77.00  60.00  168
 14  ω     26.00  54.00   0.50   30.50    --   23.41 -99.00  30.00   56
 15  ω     12.00  91.00   0.50   30.50    --   23.41  57.00  30.00  158
 16  ω      8.00  94.00   0.50   30.50    --   23.41  77.00 120.00  172
 17  ω     16.00  95.00   0.50   30.50    --   23.41  57.00 -60.00  158
 18  ω     -7.00  54.00   0.50   30.50    --   23.41 -99.00  90.00  122
 19  ω    -23.00   6.00   0.50   30.50    --   23.41 -99.00 -30.00   58
 20  ω     22.00  54.00   0.50   30.50    --   23.41 -99.00 -30.00   64
 21  ω    -23.00   3.00   0.50   30.50    --   23.41 -99.00-180.00   52
 22  ω     29.00  54.00   0.50   30.50    --   23.41 -99.00-180.00   50
 23  ω    -45.00  35.00   0.50   30.50    --   23.41 -57.00  30.00  160
 24  ω     12.00  38.00   0.50   30.50    --   23.41  77.00 -60.00   52
 25  ω     54.00  95.00   0.50   30.50    --   23.41  77.00 -60.00   82
 26  ω    -14.00  15.00   0.50   30.50    --   23.41 -99.00-120.00   58
 27  ω     22.00  54.00   0.50   30.50    --   23.41 -99.00-120.00   64
 28  ω    -13.00  55.00   0.50   30.50    --   23.41-101.00 -89.58  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0180087000
_diffrn_orient_matrix_UB_12      -0.0301487000
_diffrn_orient_matrix_UB_13      0.0039855000
_diffrn_orient_matrix_UB_21      0.0365462000
_diffrn_orient_matrix_UB_22      -0.0110414000
_diffrn_orient_matrix_UB_23      -0.0248127000
_diffrn_orient_matrix_UB_31      0.0324288000
_diffrn_orient_matrix_UB_32      -0.0043046000
_diffrn_orient_matrix_UB_33      0.0355622000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10615
_reflns_number_total             12074
_reflns_odcompleteness_completeness 97.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.23
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.308
_refine_diff_density_min         -1.834
_refine_diff_density_rms         0.274
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         12074
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+110.7871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.0998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: N8B(0.5) N8A(0.5)
3.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C)
;
_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 0.49414(3) 0.79895(2) 0.41150(2) 0.02091(8) Uani 1 1 d . . . . .
W2 W 0.39493(3) 0.74201(2) 0.28803(2) 0.02091(8) Uani 1 1 d . . . . .
W3 W 0.49977(3) 0.67756(2) 0.40244(2) 0.02150(8) Uani 1 1 d . . . . .
W4 W 0.40354(3) 0.73050(2) 0.51841(2) 0.02135(8) Uani 1 1 d . . . . .
W5 W 0.29961(3) 0.79581(2) 0.40426(2) 0.02097(8) Uani 1 1 d . . . . .
W6 W 0.30402(3) 0.67418(2) 0.39470(2) 0.02108(8) Uani 1 1 d . . . . .
I1 I 0.60859(5) 0.73572(3) 0.53221(4) 0.02901(14) Uani 1 1 d . . . . .
I2 I 0.39993(5) 0.85648(3) 0.53591(4) 0.02751(13) Uani 1 1 d . . . . .
I3 I 0.38887(5) 0.86869(3) 0.29284(4) 0.02630(13) Uani 1 1 d . . . . .
I4 I 0.59965(5) 0.74471(3) 0.29096(4) 0.02834(14) Uani 1 1 d . . . . .
I5 I 0.41001(5) 0.60335(3) 0.51217(4) 0.02795(13) Uani 1 1 d . . . . .
I6 I 0.19866(5) 0.72887(3) 0.51518(4) 0.02815(14) Uani 1 1 d . . . . .
I7 I 0.18992(5) 0.73864(3) 0.27463(4) 0.02810(14) Uani 1 1 d . . . . .
I8 I 0.40021(5) 0.61533(3) 0.27328(4) 0.02827(14) Uani 1 1 d . . . . .
F1 F 0.4233(10) 0.8780(5) 0.8627(6) 0.098(4) Uani 1 1 d . . . . .
F2 F 0.3902(11) 0.9116(5) 0.7360(6) 0.105(4) Uani 1 1 d . . . . .
F3 F 0.4793(7) 0.8298(6) 0.7566(9) 0.103(4) Uani 1 1 d . . . . .
F4 F 0.3207(7) 0.8272(6) 0.7707(11) 0.119(5) Uani 1 1 d . . . . .
F5 F 0.2241(6) 0.9694(4) 0.2090(5) 0.059(2) Uani 1 1 d . . . . .
F6 F 0.1189(9) 0.8906(4) 0.1811(7) 0.085(3) Uani 1 1 d . . . . .
F7 F 0.1246(8) 0.9673(5) 0.0902(7) 0.087(3) Uani 1 1 d . . . . .
F8 F 0.2483(8) 0.9003(5) 0.1074(7) 0.088(3) Uani 1 1 d . . . . .
F9 F 0.7159(6) 0.8808(4) 0.1684(6) 0.069(3) Uani 1 1 d . . . . .
F10 F 0.5877(6) 0.9340(4) 0.2077(4) 0.0514(19) Uani 1 1 d . . . . .
F11 F 0.6119(7) 0.9252(3) 0.0729(5) 0.058(2) Uani 1 1 d . . . . .
F12 F 0.5637(6) 0.8435(3) 0.1430(5) 0.0516(19) Uani 1 1 d . . . . .
F13 F 0.4722(8) 0.6607(6) -0.0033(8) 0.094(4) Uani 1 1 d . . . . .
F14 F 0.3897(14) 0.6071(7) 0.0800(7) 0.139(6) Uani 1 1 d . . . . .
F15 F 0.3109(8) 0.6643(6) -0.0140(11) 0.126(5) Uani 1 1 d . . . . .
F16 F 0.3832(12) 0.5806(7) -0.0493(9) 0.137(6) Uani 1 1 d . . . . .
N1 N 0.5972(6) 0.8734(4) 0.4132(5) 0.0302(18) Uani 1 1 d . . . . .
N2 N 0.3901(7) 0.7541(4) 0.1560(6) 0.0326(19) Uani 1 1 d . . . . .
N3 N 0.6147(7) 0.6104(4) 0.4021(6) 0.0324(19) Uani 1 1 d . . . . .
N4 N 0.4065(7) 0.7174(4) 0.6496(5) 0.033(2) Uani 1 1 d . . . . .
N5 N 0.1880(7) 0.8667(4) 0.4006(6) 0.034(2) Uani 1 1 d . . . . .
N6 N 0.1955(6) 0.6033(4) 0.3870(5) 0.0291(18) Uani 1 1 d . . . . .
N7 N 0.6130(10) 0.5212(8) 0.2313(10) 0.070(4) Uani 1 1 d . . . . .
N8B N 0.571(3) 1.0022(15) 0.5558(17) 0.090(12) Uani 0.5 1 d . . P A 2
N8A N 0.675(4) 1.0064(16) 0.563(3) 0.114(15) Uani 0.5 1 d . . P A 1
C1 C 0.6393(9) 0.9167(5) 0.3965(8) 0.039(3) Uani 1 1 d . . . . .
C2 C 0.6910(12) 0.9710(7) 0.3766(9) 0.059(4) Uani 1 1 d . . . . .
H2A H 0.658834 0.989507 0.326937 0.088 Uiso 1 1 calc R U . . .
H2B H 0.758957 0.960562 0.366888 0.088 Uiso 1 1 calc R U . . .
H2C H 0.690740 1.000004 0.422204 0.088 Uiso 1 1 calc R U . . .
C3 C 0.3914(8) 0.7724(5) 0.0908(6) 0.031(2) Uani 1 1 d . . . . .
C4 C 0.3945(11) 0.7996(7) 0.0110(8) 0.053(4) Uani 1 1 d . . . . .
H4A H 0.407516 0.767844 -0.029108 0.080 Uiso 1 1 calc R U . . .
H4B H 0.446900 0.830225 0.012533 0.080 Uiso 1 1 calc R U . . .
H4C H 0.331399 0.819108 -0.004891 0.080 Uiso 1 1 calc R U . . .
C5 C 0.6750(9) 0.5751(5) 0.4029(8) 0.041(3) Uani 1 1 d . . . . .
C6 C 0.7519(10) 0.5288(6) 0.4087(10) 0.053(3) Uani 1 1 d . . . . .
H6A H 0.732323 0.494428 0.372646 0.079 Uiso 1 1 calc R U . . .
H6B H 0.761936 0.514347 0.465503 0.079 Uiso 1 1 calc R U . . .
H6C H 0.813100 0.546470 0.391854 0.079 Uiso 1 1 calc R U . . .
C7 C 0.4024(9) 0.7032(6) 0.7140(7) 0.040(3) Uani 1 1 d . . . . .
C8 C 0.3968(13) 0.6835(9) 0.7994(8) 0.072(5) Uani 1 1 d . . . . .
H8A H 0.399508 0.638824 0.802155 0.108 Uiso 1 1 calc R U . . .
H8B H 0.335089 0.697820 0.819458 0.108 Uiso 1 1 calc R U . . .
H8C H 0.452225 0.700738 0.833478 0.108 Uiso 1 1 calc R U . . .
C9 C 0.1384(9) 0.9071(5) 0.3890(7) 0.035(2) Uani 1 1 d . . . . .
C10 C 0.0768(13) 0.9611(7) 0.3708(13) 0.076(5) Uani 1 1 d . . . . .
H10A H 0.068082 0.967208 0.311297 0.114 Uiso 1 1 calc R U . . .
H10B H 0.108638 0.997175 0.396603 0.114 Uiso 1 1 calc R U . . .
H10C H 0.012560 0.955134 0.392503 0.114 Uiso 1 1 calc R U . . .
C11 C 0.1413(8) 0.5636(5) 0.3876(7) 0.035(2) Uani 1 1 d . . . . .
C12 C 0.0711(10) 0.5134(6) 0.3863(9) 0.049(3) Uani 1 1 d . . . . .
H12A H 0.067710 0.493470 0.332476 0.074 Uiso 1 1 calc R U . . .
H12B H 0.006126 0.529346 0.396670 0.074 Uiso 1 1 calc R U . . .
H12C H 0.092100 0.483701 0.428962 0.074 Uiso 1 1 calc R U . . .
C13 C 0.6300(11) 0.5603(9) 0.1875(10) 0.062(4) Uani 1 1 d . . . . .
C14 C 0.6477(12) 0.6088(10) 0.1325(11) 0.081(6) Uani 1 1 d . . . . .
H14A H 0.674288 0.592122 0.083119 0.122 Uiso 1 1 calc R U . . .
H14B H 0.695076 0.637473 0.159295 0.122 Uiso 1 1 calc R U . . .
H14C H 0.586035 0.630209 0.117122 0.122 Uiso 1 1 calc R U . . .
C15 C 0.630(2) 0.9688(9) 0.6018(13) 0.116(10) Uani 1 1 d . . . . .
C16 C 0.6443(14) 0.9258(10) 0.6618(12) 0.087(6) Uani 1 1 d . . . . .
H16A H 0.585958 0.923266 0.692932 0.131 Uiso 1 1 calc R U . . .
H16B H 0.701251 0.937270 0.698730 0.131 Uiso 1 1 calc R U . . .
H16C H 0.656241 0.886094 0.636808 0.131 Uiso 1 1 calc R U . . .
B1 B 0.4026(12) 0.8595(7) 0.7829(10) 0.046(3) Uani 1 1 d . . . . .
B2 B 0.1773(13) 0.9319(7) 0.1468(11) 0.052(4) Uani 1 1 d . . . . .
B3 B 0.6198(9) 0.8960(6) 0.1477(8) 0.032(2) Uani 1 1 d . . . . .
B4 B 0.3865(16) 0.6286(10) 0.0043(11) 0.064(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 W2 2.6532(5) . ?
W1 W3 2.6630(5) . ?
W1 W4 2.6763(5) . ?
W1 W5 2.6520(5) . ?
W1 I1 2.7885(7) . ?
W1 I2 2.7891(7) . ?
W1 I3 2.7800(7) . ?
W1 I4 2.7937(7) . ?
W1 N1 2.152(9) . ?
W2 W3 2.6691(5) . ?
W2 W5 2.6594(5) . ?
W2 W6 2.6683(5) . ?
W2 I3 2.7759(7) . ?
W2 I4 2.7942(7) . ?
W2 I7 2.7935(7) . ?
W2 I8 2.7851(7) . ?
W2 N2 2.170(9) . ?
W3 W4 2.6545(5) . ?
W3 W6 2.6687(5) . ?
W3 I1 2.8001(7) . ?
W3 I4 2.7793(7) . ?
W3 I5 2.7743(7) . ?
W3 I8 2.7780(7) . ?
W3 N3 2.152(9) . ?
W4 W5 2.6703(5) . ?
W4 W6 2.6516(5) . ?
W4 I1 2.7956(8) . ?
W4 I2 2.7738(7) . ?
W4 I5 2.7871(7) . ?
W4 I6 2.7957(8) . ?
W4 N4 2.160(9) . ?
W5 W6 2.6685(5) . ?
W5 I2 2.7955(7) . ?
W5 I3 2.7730(7) . ?
W5 I6 2.7785(7) . ?
W5 I7 2.7945(7) . ?
W5 N5 2.173(9) . ?
W6 I5 2.7850(7) . ?
W6 I6 2.7961(7) . ?
W6 I7 2.7926(7) . ?
W6 I8 2.7793(7) . ?
W6 N6 2.144(9) . ?
F1 B1 1.373(18) . ?
F2 B1 1.378(17) . ?
F3 B1 1.332(18) . ?
F4 B1 1.33(2) . ?
F5 B2 1.420(18) . ?
F6 B2 1.356(19) . ?
F7 B2 1.368(17) . ?
F8 B2 1.39(2) . ?
F9 B3 1.371(15) . ?
F10 B3 1.382(13) . ?
F11 B3 1.376(15) . ?
F12 B3 1.379(14) . ?
F13 B4 1.38(2) . ?
F14 B4 1.32(2) . ?
F15 B4 1.31(2) . ?
F16 B4 1.37(2) . ?
N1 C1 1.152(14) . ?
N2 C3 1.138(14) . ?
N3 C5 1.128(14) . ?
N4 C7 1.102(14) . ?
N5 C9 1.122(14) . ?
N6 C11 1.142(14) . ?
N7 C13 1.15(2) . ?
N8B C15 1.28(4) . ?
N8A C15 1.24(5) . ?
C1 C2 1.434(16) . ?
C3 C4 1.438(15) . ?
C5 C6 1.458(16) . ?
C7 C8 1.468(16) . ?
C9 C10 1.470(17) . ?
C11 C12 1.457(15) . ?
C13 C14 1.42(3) . ?
C15 C16 1.36(3) . ?

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
W2 W1 W3 60.274(14) . . ?
W2 W1 W4 89.907(16) . . ?
W2 W1 I1 122.03(2) . . ?
W2 W1 I2 121.94(2) . . ?
W2 W1 I3 61.397(17) . . ?
W2 W1 I4 61.662(18) . . ?
W3 W1 W4 59.623(14) . . ?
W3 W1 I1 61.763(17) . . ?
W3 W1 I2 120.54(2) . . ?
W3 W1 I3 121.66(2) . . ?
W3 W1 I4 61.184(18) . . ?
W4 W1 I1 61.495(18) . . ?
W4 W1 I2 60.955(17) . . ?
W4 W1 I3 121.49(2) . . ?
W4 W1 I4 120.79(2) . . ?
W5 W1 W2 60.169(14) . . ?
W5 W1 W3 90.278(16) . . ?
W5 W1 W4 60.150(14) . . ?
W5 W1 I1 121.61(2) . . ?
W5 W1 I2 61.771(18) . . ?
W5 W1 I3 61.340(17) . . ?
W5 W1 I4 121.83(2) . . ?
I1 W1 I2 88.50(2) . . ?
I1 W1 I4 89.77(2) . . ?
I2 W1 I4 176.35(2) . . ?
I3 W1 I1 176.07(2) . . ?
I3 W1 I2 90.99(2) . . ?
I3 W1 I4 90.52(2) . . ?
N1 W1 W2 131.3(2) . . ?
N1 W1 W3 137.3(2) . . ?
N1 W1 W4 138.7(2) . . ?
N1 W1 W5 132.2(2) . . ?
N1 W1 I1 92.1(2) . . ?
N1 W1 I2 89.3(2) . . ?
N1 W1 I3 84.0(2) . . ?
N1 W1 I4 87.6(2) . . ?
W1 W2 W3 60.045(14) . . ?
W1 W2 W5 59.894(14) . . ?
W1 W2 W6 90.058(16) . . ?
W1 W2 I3 61.552(17) . . ?
W1 W2 I4 61.644(18) . . ?
W1 W2 I7 121.48(2) . . ?
W1 W2 I8 121.23(2) . . ?
W3 W2 I3 121.59(2) . . ?
W3 W2 I4 61.108(18) . . ?
W3 W2 I7 121.44(2) . . ?
W3 W2 I8 61.195(18) . . ?
W5 W2 W3 89.988(16) . . ?
W5 W2 W6 60.115(14) . . ?
W5 W2 I3 61.308(17) . . ?
W5 W2 I4 121.53(2) . . ?
W5 W2 I7 61.600(18) . . ?
W5 W2 I8 121.35(2) . . ?
W6 W2 W3 59.999(14) . . ?
W6 W2 I3 121.41(2) . . ?
W6 W2 I4 121.09(2) . . ?
W6 W2 I7 61.449(17) . . ?
W6 W2 I8 61.236(18) . . ?
I3 W2 I4 90.59(2) . . ?
I3 W2 I7 89.81(2) . . ?
I3 W2 I8 176.67(2) . . ?
I7 W2 I4 176.49(2) . . ?
I8 W2 I4 89.43(2) . . ?
I8 W2 I7 89.97(2) . . ?
N2 W2 W1 132.3(2) . . ?
N2 W2 W3 137.2(2) . . ?
N2 W2 W5 132.6(2) . . ?
N2 W2 W6 137.5(2) . . ?
N2 W2 I3 84.7(2) . . ?
N2 W2 I4 88.2(2) . . ?
N2 W2 I7 88.4(2) . . ?
N2 W2 I8 92.0(2) . . ?
W1 W3 W2 59.681(14) . . ?
W1 W3 W6 89.840(16) . . ?
W1 W3 I1 61.322(17) . . ?
W1 W3 I4 61.728(18) . . ?
W1 W3 I5 122.17(2) . . ?
W1 W3 I8 121.14(2) . . ?
W2 W3 I1 120.99(2) . . ?
W2 W3 I4 61.668(18) . . ?
W2 W3 I5 121.47(2) . . ?
W2 W3 I8 61.463(18) . . ?
W4 W3 W1 60.438(14) . . ?
W4 W3 W2 90.035(16) . . ?
W4 W3 W6 59.751(14) . . ?
W4 W3 I1 61.595(18) . . ?
W4 W3 I4 122.15(2) . . ?
W4 W3 I5 61.733(18) . . ?
W4 W3 I8 121.06(2) . . ?
W6 W3 W2 59.986(14) . . ?
W6 W3 I1 121.34(2) . . ?
W6 W3 I4 121.63(2) . . ?
W6 W3 I5 61.513(18) . . ?
W6 W3 I8 61.326(18) . . ?
I4 W3 I1 89.82(2) . . ?
I5 W3 I1 90.71(2) . . ?
I5 W3 I4 175.65(2) . . ?
I5 W3 I8 89.36(2) . . ?
I8 W3 I1 176.86(2) . . ?
I8 W3 I4 89.88(2) . . ?
N3 W3 W1 135.0(3) . . ?
N3 W3 W2 135.4(2) . . ?
N3 W3 W4 134.6(2) . . ?
N3 W3 W6 135.2(3) . . ?
N3 W3 I1 88.2(2) . . ?
N3 W3 I4 88.0(2) . . ?
N3 W3 I5 87.7(2) . . ?
N3 W3 I8 88.7(2) . . ?
W1 W4 I1 61.228(18) . . ?
W1 W4 I2 61.531(17) . . ?
W1 W4 I5 121.18(2) . . ?
W1 W4 I6 120.50(2) . . ?
W3 W4 W1 59.939(14) . . ?
W3 W4 W5 90.068(16) . . ?
W3 W4 I1 61.768(18) . . ?
W3 W4 I2 121.43(2) . . ?
W3 W4 I5 61.249(17) . . ?
W3 W4 I6 122.09(2) . . ?
W5 W4 W1 59.474(14) . . ?
W5 W4 I1 120.66(2) . . ?
W5 W4 I2 61.760(17) . . ?
W5 W4 I5 121.73(2) . . ?
W5 W4 I6 61.052(17) . . ?
W6 W4 W1 89.919(16) . . ?
W6 W4 W3 60.390(14) . . ?
W6 W4 W5 60.186(14) . . ?
W6 W4 I1 122.16(2) . . ?
W6 W4 I2 121.93(2) . . ?
W6 W4 I5 61.544(18) . . ?
W6 W4 I6 61.701(18) . . ?
I1 W4 I6 176.11(2) . . ?
I2 W4 I1 88.66(2) . . ?
I2 W4 I5 176.16(2) . . ?
I2 W4 I6 89.36(2) . . ?
I5 W4 I1 90.54(2) . . ?
I5 W4 I6 91.21(2) . . ?
N4 W4 W1 138.4(2) . . ?
N4 W4 W3 132.7(3) . . ?
N4 W4 W5 137.1(3) . . ?
N4 W4 W6 131.6(2) . . ?
N4 W4 I1 89.0(3) . . ?
N4 W4 I2 91.7(2) . . ?
N4 W4 I5 84.6(2) . . ?
N4 W4 I6 87.7(3) . . ?
W1 W5 W2 59.937(14) . . ?
W1 W5 W4 60.376(14) . . ?
W1 W5 W6 90.079(16) . . ?
W1 W5 I2 61.526(18) . . ?
W1 W5 I3 61.604(17) . . ?
W1 W5 I6 122.05(2) . . ?
W1 W5 I7 121.49(2) . . ?
W2 W5 W4 89.904(16) . . ?
W2 W5 W6 60.109(14) . . ?
W2 W5 I2 121.46(2) . . ?
W2 W5 I3 61.417(17) . . ?
W2 W5 I6 121.82(2) . . ?
W2 W5 I7 61.563(17) . . ?
W4 W5 I2 60.940(17) . . ?
W4 W5 I3 121.98(2) . . ?
W4 W5 I6 61.703(18) . . ?
W4 W5 I7 120.98(2) . . ?
W6 W5 W4 59.559(13) . . ?
W6 W5 I2 120.48(2) . . ?
W6 W5 I3 121.51(2) . . ?
W6 W5 I6 61.733(17) . . ?
W6 W5 I7 61.434(18) . . ?
I3 W5 I2 91.00(2) . . ?
I3 W5 I6 175.76(2) . . ?
I3 W5 I7 89.85(2) . . ?
I6 W5 I2 89.27(2) . . ?
I6 W5 I7 89.65(2) . . ?
I7 W5 I2 176.83(2) . . ?
N5 W5 W1 133.0(3) . . ?
N5 W5 W2 132.7(2) . . ?
N5 W5 W4 137.4(2) . . ?
N5 W5 W6 136.9(3) . . ?
N5 W5 I2 89.0(3) . . ?
N5 W5 I3 85.1(2) . . ?
N5 W5 I6 90.7(2) . . ?
N5 W5 I7 88.0(3) . . ?
W2 W6 W3 60.015(14) . . ?
W2 W6 W5 59.776(14) . . ?
W2 W6 I5 121.10(2) . . ?
W2 W6 I6 120.82(2) . . ?
W2 W6 I7 61.484(17) . . ?
W2 W6 I8 61.455(18) . . ?
W3 W6 I5 61.112(18) . . ?
W3 W6 I6 121.55(2) . . ?
W3 W6 I7 121.49(2) . . ?
W3 W6 I8 61.277(18) . . ?
W4 W6 W2 90.115(16) . . ?
W4 W6 W3 59.859(14) . . ?
W4 W6 W5 60.255(14) . . ?
W4 W6 I5 61.625(17) . . ?
W4 W6 I6 61.687(18) . . ?
W4 W6 I7 121.75(2) . . ?
W4 W6 I8 121.12(2) . . ?
W5 W6 W3 89.803(16) . . ?
W5 W6 I5 121.88(2) . . ?
W5 W6 I6 61.069(17) . . ?
W5 W6 I7 61.506(18) . . ?
W5 W6 I8 121.23(2) . . ?
I5 W6 I6 91.25(2) . . ?
I5 W6 I7 176.28(2) . . ?
I7 W6 I6 89.34(2) . . ?
I8 W6 I5 89.11(2) . . ?
I8 W6 I6 176.84(2) . . ?
I8 W6 I7 90.11(2) . . ?
N6 W6 W2 136.0(2) . . ?
N6 W6 W3 135.2(2) . . ?
N6 W6 W4 133.9(2) . . ?
N6 W6 W5 135.0(2) . . ?
N6 W6 I5 87.6(2) . . ?
N6 W6 I6 87.7(2) . . ?
N6 W6 I7 88.8(2) . . ?
N6 W6 I8 89.2(2) . . ?
W1 I1 W3 56.915(16) . . ?
W1 I1 W4 57.277(16) . . ?
W4 I1 W3 56.638(16) . . ?
W1 I2 W5 56.703(16) . . ?
W4 I2 W1 57.514(16) . . ?
W4 I2 W5 57.299(16) . . ?
W2 I3 W1 57.051(16) . . ?
W5 I3 W1 57.056(16) . . ?
W5 I3 W2 57.275(16) . . ?
W1 I4 W2 56.694(16) . . ?
W3 I4 W1 57.088(16) . . ?
W3 I4 W2 57.225(16) . . ?
W3 I5 W4 57.018(16) . . ?
W3 I5 W6 57.375(16) . . ?
W6 I5 W4 56.831(16) . . ?
W4 I6 W6 56.613(16) . . ?
W5 I6 W4 57.245(16) . . ?
W5 I6 W6 57.198(16) . . ?
W2 I7 W5 56.837(16) . . ?
W6 I7 W2 57.067(16) . . ?
W6 I7 W5 57.060(16) . . ?
W3 I8 W2 57.341(16) . . ?
W3 I8 W6 57.397(16) . . ?
W6 I8 W2 57.309(16) . . ?
C1 N1 W1 163.3(9) . . ?
C3 N2 W2 166.1(9) . . ?
C5 N3 W3 179.2(10) . . ?
C7 N4 W4 170.4(10) . . ?
C9 N5 W5 169.0(9) . . ?
C11 N6 W6 175.0(9) . . ?
N1 C1 C2 179.3(15) . . ?
N2 C3 C4 176.1(13) . . ?
N3 C5 C6 176.8(15) . . ?
N4 C7 C8 179.2(15) . . ?
N5 C9 C10 177.1(14) . . ?
N6 C11 C12 178.5(13) . . ?
N7 C13 C14 178.1(18) . . ?
N8B C15 C16 150(4) . . ?
N8A C15 C16 141(4) . . ?
F1 B1 F2 106.9(12) . . ?
F3 B1 F1 110.0(14) . . ?
F3 B1 F2 106.9(14) . . ?
F4 B1 F1 114.3(15) . . ?
F4 B1 F2 106.9(14) . . ?
F4 B1 F3 111.5(13) . . ?
F6 B2 F5 109.7(14) . . ?
F6 B2 F7 111.2(14) . . ?
F6 B2 F8 108.3(13) . . ?
F7 B2 F5 109.9(12) . . ?
F7 B2 F8 108.6(15) . . ?
F8 B2 F5 109.2(13) . . ?
F9 B3 F10 108.7(10) . . ?
F9 B3 F11 109.9(10) . . ?
F9 B3 F12 109.2(10) . . ?
F11 B3 F10 110.0(10) . . ?
F11 B3 F12 109.4(10) . . ?
F12 B3 F10 109.6(9) . . ?
F14 B4 F13 107.5(17) . . ?
F14 B4 F16 108.9(18) . . ?
F15 B4 F13 109.5(17) . . ?
F15 B4 F14 113.2(19) . . ?
F15 B4 F16 109.0(18) . . ?
F16 B4 F13 108.7(16) . . ?

_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.498
_oxdiff_exptl_absorpt_empirical_full_min 0.748
_exptl_crystal_preparation       Luminescent
