#------------------------------------------------------------------------------
#$Date: 2016-11-08 20:43:00 +0100 (mar 08 de nov de 2016) $
#$Revision: 188141 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/05/7040581.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7040581
loop_
_publ_author_name
'Riehl, Lara'
'Seyboldt, Alexander'
'Ströbele, Markus'
'Enseling, David'
'Jüstel, Thomas'
'Westberg, Michael'
'Ogilby, Peter R.'
'Meyer, H-Jürgen'
_publ_section_title
;
 A ligand substituted tungsten iodide cluster: luminescence vs. singlet
 oxygen production.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15500
_journal_page_last               15506
_journal_paper_doi               10.1039/c6dt02471h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C12 F18 I8 O12 W6, 2(C16 H36 N)'
_chemical_formula_sum            'C44 H72 F18 I8 N2 O12 W6'
_chemical_formula_weight         3281.33
_chemical_name_common            '(TBA)2[W6I8(CF3COO)6] '
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-12 deposited with the CCDC.
2016-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                114.963(2)
_cell_angle_beta                 102.910(3)
_cell_angle_gamma                102.138(3)
_cell_formula_units_Z            1
_cell_length_a                   13.0862(4)
_cell_length_b                   13.2146(4)
_cell_length_c                   13.3544(4)
_cell_measurement_reflns_used    17913
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      25.026
_cell_measurement_theta_min      2.877
_cell_volume                     1915.67(13)
_computing_cell_refinement       'STOE IPDS-Software'
_computing_data_collection       'STOE IPDS-Software'
_computing_data_reduction        'STOE IPDS-Software'
_computing_molecular_graphics    'Diamond 3.1e'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDSII T'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17913
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.877
_exptl_absorpt_coefficient_mu    12.285
_exptl_absorpt_correction_T_max  0.4031
_exptl_absorpt_correction_T_min  0.1180
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Red/X-SHAPE/LANA'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.844
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6690
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0220P)²+11.3233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6081
_reflns_number_total             6690
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02471h2.cif
_cod_data_source_block           lrwcf3
_cod_depositor_comments
;Adding full bibliography for 7040580--7040581.cif.

 Adding full bibliography for 7040580--7040581.cif.
;
_cod_original_cell_volume        1915.66(11)
_cod_database_code               7040581
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
W1 W 0.08991(3) 0.12059(3) -0.01379(3) 0.04491(9) Uani 1 1 d . .
W2 W 0.12696(3) -0.03352(3) 0.05569(3) 0.04480(9) Uani 1 1 d . .
W3 W 0.02159(3) 0.10993(3) 0.15483(3) 0.04404(9) Uani 1 1 d . .
I1 I 0.20722(5) -0.02437(5) -0.11975(5) 0.05438(14) Uani 1 1 d . .
I2 I 0.25093(4) 0.20680(5) 0.20735(5) 0.05438(14) Uani 1 1 d . .
I3 I -0.01630(5) 0.27822(5) 0.09107(5) 0.05467(14) Uani 1 1 d . .
I4 I -0.06259(5) 0.04629(5) -0.23729(5) 0.05475(14) Uani 1 1 d . .
O1 O 0.1910(5) 0.2474(5) -0.0402(5) 0.0610(15) Uani 1 1 d . .
C1 C 0.2503(8) 0.3553(9) 0.0229(9) 0.063(2) Uani 1 1 d . .
O2 O 0.2561(7) 0.4242(7) 0.1217(7) 0.092(2) Uani 1 1 d . .
C2 C 0.3202(11) 0.3985(11) -0.0343(13) 0.087(3) Uani 1 1 d . .
F1 F 0.2659(10) 0.3712(12) -0.1404(11) 0.183(5) Uani 1 1 d . .
F2 F 0.3959(10) 0.3543(13) -0.0454(15) 0.211(7) Uani 1 1 d . .
F3 F 0.3698(12) 0.5088(8) 0.0186(12) 0.210(6) Uani 1 1 d . .
O3 O 0.2671(5) -0.0812(6) 0.1060(5) 0.0610(15) Uani 1 1 d . .
C3 C 0.3391(7) -0.0568(8) 0.2022(8) 0.057(2) Uani 1 1 d . .
O4 O 0.3538(6) 0.0129(7) 0.3024(6) 0.085(2) Uani 1 1 d . .
C4 C 0.4132(8) -0.1319(9) 0.1791(9) 0.066(2) Uani 1 1 d . .
F4 F 0.4598(6) -0.1388(7) 0.2754(7) 0.102(2) Uani 1 1 d . .
F5 F 0.3605(5) -0.2416(5) 0.0925(6) 0.0927(19) Uani 1 1 d . .
F6 F 0.4976(5) -0.0837(6) 0.1565(7) 0.0922(19) Uani 1 1 d . .
O5 O 0.0393(5) 0.2261(5) 0.3303(5) 0.0581(14) Uani 1 1 d . .
C5 C 0.0960(8) 0.3350(8) 0.4049(8) 0.060(2) Uani 1 1 d . .
O6 O 0.1585(6) 0.4087(6) 0.3927(7) 0.082(2) Uani 1 1 d . .
C6 C 0.0788(9) 0.3728(9) 0.5202(9) 0.073(3) Uani 1 1 d . .
F7 F -0.0222(7) 0.3699(10) 0.5118(8) 0.153(4) Uani 1 1 d . .
F8 F 0.1397(9) 0.4798(9) 0.5993(7) 0.167(5) Uani 1 1 d . .
F9 F 0.0919(13) 0.3060(11) 0.5637(9) 0.200(6) Uani 1 1 d . .
N1 N 0.3207(6) 0.7401(7) 0.4694(6) 0.0606(19) Uani 1 1 d . .
C7 C 0.3342(9) 0.8681(9) 0.5126(9) 0.069(3) Uani 1 1 d . .
H7A H 0.359(8) 0.890(8) 0.450(8) 0.06(3) Uiso 1 1 d . .
H7B H 0.412(8) 0.912(9) 0.572(9) 0.07(3) Uiso 1 1 d . .
C8 C 0.2380(12) 0.9049(12) 0.5397(13) 0.083(3) Uani 1 1 d . .
H8A H 0.173(12) 0.891(13) 0.496(13) 0.13(6) Uiso 1 1 d . .
H8B H 0.228(11) 0.890(12) 0.600(12) 0.12(5) Uiso 1 1 d . .
C9 C 0.2602(11) 1.0343(11) 0.5721(13) 0.086(4) Uani 1 1 d . .
H9A H 0.305(9) 1.069(9) 0.645(10) 0.07(3) Uiso 1 1 d . .
H9B H 0.267(8) 1.047(8) 0.505(9) 0.06(3) Uiso 1 1 d . .
C10 C 0.1672(13) 1.0774(14) 0.6001(14) 0.118(5) Uani 1 1 d . .
H10A H 0.1862 1.1602 0.6200 0.141 Uiso 1 1 calc R U
H10B H 0.0988 1.0302 0.5319 0.141 Uiso 1 1 calc R U
H10C H 0.1567 1.0696 0.6664 0.141 Uiso 1 1 calc R U
C11 C 0.3020(8) 0.7037(9) 0.5588(8) 0.063(2) Uani 1 1 d . .
H11A H 0.2882 0.6182 0.5248 0.076 Uiso 1 1 calc R U
H11B H 0.2343 0.7171 0.5727 0.076 Uiso 1 1 calc R U
C12 C 0.3971(9) 0.7682(11) 0.6769(9) 0.084(3) Uani 1 1 d . .
H12A H 0.4655 0.7557 0.6644 0.101 Uiso 1 1 calc R U
H12B H 0.4103 0.8537 0.7133 0.101 Uiso 1 1 calc R U
C13 C 0.3711(11) 0.7243(13) 0.7585(10) 0.099(4) Uani 1 1 d . .
H13A H 0.3024 0.7366 0.7699 0.119 Uiso 1 1 calc R U
H13B H 0.3569 0.6385 0.7207 0.119 Uiso 1 1 calc R U
C14 C 0.4577(14) 0.7811(19) 0.8717(14) 0.156(8) Uani 1 1 d . .
H14A H 0.4350 0.7483 0.9193 0.188 Uiso 1 1 calc R U
H14B H 0.5256 0.7676 0.8617 0.188 Uiso 1 1 calc R U
H14C H 0.4710 0.8658 0.9109 0.188 Uiso 1 1 calc R U
C15 C 0.2172(9) 0.6611(9) 0.3585(8) 0.063(2) Uani 1 1 d . .
H15A H 0.222(8) 0.582(9) 0.325(8) 0.07(3) Uiso 1 1 d . .
H15B H 0.157(7) 0.672(7) 0.388(7) 0.05(2) Uiso 1 1 d . .
C16 C 0.2100(11) 0.6897(11) 0.2587(10) 0.079(3) Uani 1 1 d . .
H16A H 0.215(8) 0.765(9) 0.278(8) 0.06(3) Uiso 1 1 d . .
H16B H 0.274(13) 0.677(14) 0.227(14) 0.15(6) Uiso 1 1 d . .
C17 C 0.1019(11) 0.6079(11) 0.1546(10) 0.080(3) Uani 1 1 d . .
H17A H 0.107(9) 0.635(9) 0.080(10) 0.09(3) Uiso 1 1 d . .
H17B H 0.103(7) 0.533(8) 0.133(8) 0.05(3) Uiso 1 1 d . .
C18 C -0.0041(10) 0.6104(11) 0.1799(11) 0.096(4) Uani 1 1 d . .
H18A H -0.0678 0.5555 0.1082 0.115 Uiso 1 1 calc R U
H18B H -0.0060 0.5872 0.2395 0.115 Uiso 1 1 calc R U
H18C H -0.0069 0.6902 0.2083 0.115 Uiso 1 1 calc R U
C19 C 0.4251(10) 0.7236(12) 0.4463(11) 0.078(3) Uani 1 1 d . .
H19A H 0.424(8) 0.727(9) 0.386(9) 0.07(3) Uiso 1 1 d . .
H19B H 0.483(9) 0.782(10) 0.522(11) 0.09(4) Uiso 1 1 d . .
C20 C 0.4364(12) 0.6033(13) 0.4117(13) 0.108(4) Uani 1 1 d D .
H20A H 0.3804 0.5452 0.3336 0.130 Uiso 1 1 calc R U
H20B H 0.4212 0.5785 0.4680 0.130 Uiso 1 1 calc R U
C21 C 0.558(2) 0.602(3) 0.408(2) 0.232(16) Uani 1 1 d D .
H21A H 0.6160 0.6716 0.4789 0.278 Uiso 1 1 calc R U
H21B H 0.5685 0.5302 0.4058 0.278 Uiso 1 1 calc R U
C22 C 0.565(3) 0.606(3) 0.315(3) 0.259(15) Uani 1 1 d D .
H22A H 0.6376 0.6055 0.3106 0.311 Uiso 1 1 calc R U
H22B H 0.5072 0.5370 0.2460 0.311 Uiso 1 1 calc R U
H22C H 0.5545 0.6778 0.3189 0.311 Uiso 1 1 calc R U
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 W1 W3 138.87(17) . .
O1 W1 W3 131.27(17) . 2
W3 W1 W3 89.857(14) . 2
O1 W1 W2 134.06(18) . .
W3 W1 W2 60.074(12) . .
W3 W1 W2 60.020(12) 2 .
O1 W1 W2 135.44(18) . 2
W3 W1 W2 60.016(12) . 2
W3 W1 W2 60.017(12) 2 2
W2 W1 W2 90.252(14) . 2
O1 W1 I2 90.30(17) . .
W3 W1 I2 61.750(15) . .
W3 W1 I2 121.352(18) 2 .
W2 W1 I2 61.344(15) . .
W2 W1 I2 121.755(18) 2 .
O1 W1 I3 91.31(18) . .
W3 W1 I3 61.531(15) . .
W3 W1 I3 121.489(18) 2 .
W2 W1 I3 121.588(18) . .
W2 W1 I3 61.480(15) 2 .
I2 W1 I3 90.157(19) . .
O1 W1 I4 85.80(17) . .
W3 W1 I4 121.434(17) . .
W3 W1 I4 61.822(15) 2 .
W2 W1 I4 121.829(18) . .
W2 W1 I4 61.433(15) 2 .
I2 W1 I4 176.10(2) . .
I3 W1 I4 89.728(19) . .
O1 W1 I1 84.54(18) . .
W3 W1 I1 121.716(18) . .
W3 W1 I1 62.059(15) 2 .
W2 W1 I1 61.661(15) . .
W2 W1 I1 122.058(18) 2 .
I2 W1 I1 89.451(19) . .
I3 W1 I1 175.83(2) . .
I4 W1 I1 90.382(19) . .
O3 W2 W3 131.12(17) . 2
O3 W2 W3 139.27(17) . .
W3 W2 W3 89.605(14) 2 .
O3 W2 W1 135.46(17) . .
W3 W2 W1 59.861(12) 2 .
W3 W2 W1 59.794(12) . .
O3 W2 W1 134.50(17) . 2
W3 W2 W1 59.778(12) 2 2
W3 W2 W1 59.819(12) . 2
W1 W2 W1 89.748(14) . 2
O3 W2 I2 91.08(17) . .
W3 W2 I2 121.697(18) 2 .
W3 W2 I2 61.842(15) . .
W1 W2 I2 61.849(15) . .
W1 W2 I2 121.643(19) 2 .
O3 W2 I3 84.80(17) . 2
W3 W2 I3 61.577(15) 2 2
W3 W2 I3 121.626(18) . 2
W1 W2 I3 121.419(18) . 2
W1 W2 I3 61.815(16) 2 2
I2 W2 I3 175.88(2) . 2
O3 W2 I4 90.28(17) . 2
W3 W2 I4 121.724(18) 2 2
W3 W2 I4 61.951(15) . 2
W1 W2 I4 121.725(18) . 2
W1 W2 I4 61.962(15) 2 2
I2 W2 I4 89.813(19) . 2
I3 W2 I4 90.192(19) 2 2
O3 W2 I1 85.07(17) . .
W3 W2 I1 62.143(15) 2 .
W3 W2 I1 121.809(18) . .
W1 W2 I1 62.033(16) . .
W1 W2 I1 121.902(17) 2 .
I2 W2 I1 89.920(19) . .
I3 W2 I1 89.741(19) 2 .
I4 W2 I1 175.34(2) 2 .
O5 W3 W1 138.32(16) . .
O5 W3 W1 131.54(16) . 2
W1 W3 W1 90.142(14) . 2
O5 W3 W2 134.44(17) . 2
W1 W3 W2 60.204(12) . 2
W1 W3 W2 60.119(12) 2 2
O5 W3 W2 134.96(17) . .
W1 W3 W2 60.132(12) . .
W1 W3 W2 60.163(12) 2 .
W2 W3 W2 90.394(14) 2 .
O5 W3 I3 89.89(16) . .
W1 W3 I3 61.994(16) . .
W1 W3 I3 121.801(18) 2 .
W2 W3 I3 61.701(15) 2 .
W2 W3 I3 122.110(18) . .
O5 W3 I2 90.53(16) . .
W1 W3 I2 61.788(15) . .
W1 W3 I2 121.521(19) 2 .
W2 W3 I2 121.982(18) 2 .
W2 W3 I2 61.376(16) . .
I3 W3 I2 90.427(19) . .
O5 W3 I4 85.62(16) . 2
W1 W3 I4 121.620(18) . 2
W1 W3 I4 61.911(15) 2 2
W2 W3 I4 122.017(18) 2 2
W2 W3 I4 61.507(15) . 2
I3 W3 I4 175.50(2) . 2
I2 W3 I4 89.326(19) . 2
O5 W3 I1 85.12(16) . 2
W1 W3 I1 121.833(17) . 2
W1 W3 I1 61.935(16) 2 2
W2 W3 I1 61.648(15) 2 2
W2 W3 I1 122.081(18) . 2
I3 W3 I1 89.54(2) . 2
I2 W3 I1 175.65(2) . 2
I4 W3 I1 90.364(19) 2 2
W2 I1 W1 56.306(14) . .
W2 I1 W3 56.210(14) . 2
W1 I1 W3 56.006(14) . 2
W2 I2 W3 56.782(14) . .
W2 I2 W1 56.807(14) . .
W3 I2 W1 56.462(14) . .
W3 I3 W2 56.721(14) . 2
W3 I3 W1 56.475(14) . .
W2 I3 W1 56.703(14) 2 .
W2 I4 W3 56.540(14) 2 2
W2 I4 W1 56.605(14) 2 .
W3 I4 W1 56.266(14) 2 .
C1 O1 W1 135.1(6) . .
O2 C1 O1 127.8(9) . .
O2 C1 C2 119.2(10) . .
O1 C1 C2 113.0(10) . .
F3 C2 F2 105.0(13) . .
F3 C2 F1 105.2(13) . .
F2 C2 F1 103.4(14) . .
F3 C2 C1 115.2(12) . .
F2 C2 C1 112.9(12) . .
F1 C2 C1 114.0(11) . .
C3 O3 W2 136.8(6) . .
O4 C3 O3 129.9(9) . .
O4 C3 C4 119.1(9) . .
O3 C3 C4 111.0(8) . .
F5 C4 F6 108.3(9) . .
F5 C4 F4 106.6(9) . .
F6 C4 F4 105.3(8) . .
F5 C4 C3 113.9(8) . .
F6 C4 C3 111.5(8) . .
F4 C4 C3 110.7(9) . .
C5 O5 W3 134.8(6) . .
O6 C5 O5 128.9(9) . .
O6 C5 C6 118.6(9) . .
O5 C5 C6 112.5(9) . .
F9 C6 F8 108.0(12) . .
F9 C6 F7 102.7(12) . .
F8 C6 F7 104.4(11) . .
F9 C6 C5 114.3(10) . .
F8 C6 C5 113.9(10) . .
F7 C6 C5 112.6(10) . .
C7 N1 C19 107.5(8) . .
C7 N1 C11 111.1(8) . .
C19 N1 C11 110.7(8) . .
C7 N1 C15 110.4(8) . .
C19 N1 C15 111.6(8) . .
C11 N1 C15 105.6(7) . .
N1 C7 C8 116.8(9) . .
C7 C8 C9 110.3(11) . .
C10 C9 C8 113.3(12) . .
N1 C11 C12 115.3(8) . .
C13 C12 C11 111.2(9) . .
C14 C13 C12 114.2(12) . .
C16 C15 N1 115.8(8) . .
C17 C16 C15 111.1(9) . .
C18 C17 C16 116.0(11) . .
N1 C19 C20 117.8(11) . .
C19 C20 C21 112.9(14) . .
C22 C21 C20 107(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O1 2.112(6) .
W1 W3 2.6467(4) .
W1 W3 2.6488(5) 2
W1 W2 2.6557(5) .
W1 W2 2.6580(5) 2
W1 I2 2.7981(6) .
W1 I3 2.8030(7) .
W1 I4 2.8100(6) .
W1 I1 2.8192(7) .
W2 O3 2.122(6) .
W2 W3 2.6531(5) 2
W2 W3 2.6541(5) .
W2 W1 2.6580(5) 2
W2 I2 2.7848(6) .
W2 I3 2.7942(6) 2
W2 I4 2.7960(6) 2
W2 I1 2.8094(6) .
W3 O5 2.114(6) .
W3 W1 2.6488(5) 2
W3 W2 2.6530(5) 2
W3 I3 2.7909(6) .
W3 I2 2.7971(6) .
W3 I4 2.8077(6) 2
W3 I1 2.8224(6) 2
I1 W3 2.8224(6) 2
I3 W2 2.7941(6) 2
I4 W2 2.7961(6) 2
I4 W3 2.8076(6) 2
O1 C1 1.254(11) .
C1 O2 1.219(12) .
C1 C2 1.485(14) .
C2 F3 1.255(14) .
C2 F2 1.257(15) .
C2 F1 1.286(16) .
O3 C3 1.275(10) .
C3 O4 1.202(11) .
C3 C4 1.517(13) .
C4 F5 1.312(11) .
C4 F6 1.316(11) .
C4 F4 1.344(11) .
O5 C5 1.275(11) .
C5 O6 1.226(11) .
C5 C6 1.492(14) .
C6 F9 1.263(14) .
C6 F8 1.280(12) .
C6 F7 1.293(13) .
N1 C7 1.493(13) .
N1 C19 1.504(14) .
N1 C11 1.512(11) .
N1 C15 1.524(11) .
C7 C8 1.505(17) .
C8 C9 1.518(18) .
C9 C10 1.504(18) .
C11 C12 1.518(13) .
C12 C13 1.502(15) .
C13 C14 1.433(18) .
C15 C16 1.521(14) .
C16 C17 1.521(15) .
C17 C18 1.502(18) .
C19 C20 1.507(18) .
C20 C21 1.60(2) .
C21 C22 1.28(2) .
