#------------------------------------------------------------------------------
#$Date: 2020-08-06 15:54:50 +0200 (jue 06 de ago de 2020) $
#$Revision: 254960 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/47/7704770.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_7704770
loop_
_publ_author_name
'Hummel, Thorsten'
'Leis, Wolfgang'
'Eckhardt, Aaron'
'Ströbele, Markus'
'Enseling, David'
'Jüstel, Thomas'
'Meyer, Hans-Jürgen'
_publ_section_title
;
 Energy transfer in supramolecular
 [Crypt-RE]-[W₆I₁₄] solids.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9795
_journal_page_last               9803
_journal_paper_doi               10.1039/d0dt01705a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C48 H68 I14 N8 Na2 O8 W6'
_chemical_formula_sum            'C48 H68 I14 N8 Na2 O8 W6'
_chemical_formula_weight         3810.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc230mzr
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-28 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                106.396(1)
_cell_angle_beta                 91.055(1)
_cell_angle_gamma                95.029(1)
_cell_formula_units_Z            1
_cell_length_a                   11.5824(2)
_cell_length_b                   11.7282(2)
_cell_length_c                   14.5135(3)
_cell_measurement_reflns_used    88555
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.501
_cell_measurement_theta_min      1.767
_cell_volume                     1882.15(6)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            88555
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         1.767
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    14.933
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4750
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.362
_exptl_crystal_description       block
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.034
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.743
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8601
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0150
_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)+(0.0121P)²+5.1664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0316
_refine_ls_wR_factor_ref         0.0323
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7986
_reflns_number_total             8601
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01705a2.cif
_cod_data_source_block           NaKryptW6I14
_cod_depositor_comments
'Adding full bibliography for 7704770--7704776.cif.'
_cod_database_code               7704770
_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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.51133(2) 0.51242(2) 0.37382(2) 0.00926(3) Uani 1 1 d . . . . .
W2 W 0.44627(2) 0.65350(2) 0.53988(2) 0.00947(3) Uani 1 1 d . . . . .
W3 W 0.34538(2) 0.43117(2) 0.47067(2) 0.00978(3) Uani 1 1 d . . . . .
I1 I 0.59355(2) 0.72042(2) 0.70430(2) 0.01383(4) Uani 1 1 d . . . . .
I2 I 0.27031(2) 0.57563(2) 0.64287(2) 0.01294(4) Uani 1 1 d . . . . .
I3 I 0.61553(2) 0.74671(2) 0.44027(2) 0.01187(4) Uani 1 1 d . . . . .
I4 I 0.29471(2) 0.60188(2) 0.37919(2) 0.01333(4) Uani 1 1 d . . . . .
I5 I 0.52854(2) 0.52644(2) 0.18288(2) 0.01865(5) Uani 1 1 d . . . . .
I6 I 0.36540(2) 0.88479(2) 0.60270(2) 0.01773(5) Uani 1 1 d . . . . .
I7 I 0.11178(2) 0.33268(2) 0.42627(2) 0.02218(5) Uani 1 1 d . . . . .
Na1 Na 0.10325(12) 0.81416(14) 0.16341(10) 0.0244(3) Uani 1 1 d . . . . .
N1 N 0.3240(3) 0.8440(3) 0.0913(2) 0.0211(6) Uani 1 1 d . . . . .
C1 C 0.3161(3) 0.9352(4) 0.0410(3) 0.0265(8) Uani 1 1 d . . . . .
H1A H 0.388(4) 0.947(3) 0.008(3) 0.026(11) Uiso 1 1 d . . . . .
H1B H 0.304(3) 1.012(4) 0.089(3) 0.023(10) Uiso 1 1 d . . . . .
C2 C 0.2161(3) 0.9028(3) -0.0323(3) 0.0216(7) Uani 1 1 d . . . . .
N2 N 0.1116(2) 0.8806(2) 0.0016(2) 0.0184(6) Uani 1 1 d . . . . .
C3 C 0.2335(4) 0.8902(3) -0.1288(3) 0.0249(8) Uani 1 1 d . . . . .
H3A H 0.306(4) 0.904(4) -0.151(3) 0.026(11) Uiso 1 1 d . . . . .
C4 C 0.1402(4) 0.8490(4) -0.1935(3) 0.0272(8) Uani 1 1 d . . . . .
H4A H 0.147(4) 0.833(4) -0.255(3) 0.034(12) Uiso 1 1 d . . . . .
C5 C 0.0335(4) 0.8239(3) -0.1602(3) 0.0261(8) Uani 1 1 d . . . . .
H5A H -0.029(4) 0.799(3) -0.201(3) 0.022(10) Uiso 1 1 d . . . . .
C6 C 0.0212(3) 0.8415(3) -0.0621(2) 0.0168(7) Uani 1 1 d . . . . .
C7 C -0.0922(3) 0.8113(3) -0.0230(2) 0.0169(7) Uani 1 1 d . . . . .
N3 N -0.0930(3) 0.8145(4) 0.0690(2) 0.0345(8) Uani 1 1 d . . . . .
C8 C -0.1918(4) 0.7796(5) -0.0809(3) 0.0402(12) Uani 1 1 d . . . . .
H8A H -0.187(4) 0.775(4) -0.145(4) 0.049(14) Uiso 1 1 d . . . . .
C9 C -0.2945(4) 0.7474(5) -0.0436(3) 0.0463(13) Uani 1 1 d . . . . .
H9A H -0.366(5) 0.718(5) -0.084(4) 0.067(17) Uiso 1 1 d . . . . .
C10 C -0.2963(3) 0.7500(3) 0.0509(3) 0.0204(7) Uani 1 1 d . . . . .
H10A H -0.3656 0.7280 0.0784 0.025 Uiso 1 1 calc R U . . .
C11 C -0.1942(3) 0.7857(4) 0.1047(3) 0.0333(10) Uani 1 1 d . . . . .
C12A C -0.2024(4) 0.8268(4) 0.2143(4) 0.0182(13) Uani 0.683(9) 1 d . . P A 1
H12A H -0.2055 0.9144 0.2363 0.022 Uiso 0.683(9) 1 calc R U P A 1
H12B H -0.2742 0.7883 0.2329 0.022 Uiso 0.683(9) 1 calc R U P A 1
C12B C -0.1830(9) 0.7119(11) 0.1887(9) 0.023(3) Uani 0.317(9) 1 d . . P A 2
H12C H -0.2586 0.7008 0.2174 0.028 Uiso 0.317(9) 1 calc R U P A 2
H12D H -0.1542 0.6328 0.1611 0.028 Uiso 0.317(9) 1 calc R U P A 2
N4 N -0.0968(3) 0.7932(3) 0.2617(2) 0.0257(7) Uani 1 1 d . . . . .
C13A C -0.1149(5) 0.6759(4) 0.2675(4) 0.0199(14) Uani 0.695(9) 1 d . . P A 1
H13A H -0.1522 0.6247 0.2060 0.024 Uiso 0.695(9) 1 calc R U P A 1
H13B H -0.1695 0.6740 0.3188 0.024 Uiso 0.695(9) 1 calc R U P A 1
C13B C -0.0570(9) 0.7087(10) 0.3224(8) 0.015(3) Uani 0.305(9) 1 d . . P A 2
H13C H -0.0085 0.7602 0.3779 0.018 Uiso 0.305(9) 1 calc R U P A 2
H13D H -0.1279 0.6789 0.3488 0.018 Uiso 0.305(9) 1 calc R U P A 2
C14 C -0.0052(4) 0.6237(5) 0.2879(3) 0.0430(12) Uani 1 1 d . . . . .
H14A H 0.0277 0.6691 0.3526 0.052 Uiso 1 1 calc R U . A 1
H14B H -0.0251 0.5400 0.2882 0.052 Uiso 1 1 calc R U . A 1
O1 O 0.0803(2) 0.6265(2) 0.21917(18) 0.0238(5) Uani 1 1 d . . . . .
C15 C 0.0795(4) 0.5201(4) 0.1443(3) 0.0438(12) Uani 1 1 d . . . . .
H15A H 0.0043 0.5031 0.1072 0.053 Uiso 1 1 calc R U . . .
H15B H 0.0905 0.4525 0.1707 0.053 Uiso 1 1 calc R U . . .
C16 C 0.1757(5) 0.5354(3) 0.0811(3) 0.0411(12) Uani 1 1 d . . . . .
H16A H 0.2505 0.5546 0.1189 0.049 Uiso 1 1 calc R U . . .
H16B H 0.1800 0.4603 0.0292 0.049 Uiso 1 1 calc R U . . .
O2 O 0.1552(2) 0.6292(2) 0.04076(18) 0.0250(6) Uani 1 1 d . . . . .
C17 C 0.2419(3) 0.6475(3) -0.0243(3) 0.0238(8) Uani 1 1 d . . . . .
H17A H 0.202(3) 0.681(3) -0.068(3) 0.019(10) Uiso 1 1 d . . . . .
H17B H 0.267(3) 0.568(3) -0.061(3) 0.017(9) Uiso 1 1 d . . . . .
C18 C 0.3489(3) 0.7278(3) 0.0268(3) 0.0248(8) Uani 1 1 d . . . . .
H18A H 0.403(3) 0.742(3) -0.024(3) 0.023(10) Uiso 1 1 d . . . . .
H18B H 0.390(4) 0.680(4) 0.064(3) 0.035(12) Uiso 1 1 d . . . . .
C19 C 0.4132(3) 0.8858(4) 0.1706(3) 0.0256(8) Uani 1 1 d . . . . .
H19A H 0.410(4) 0.968(4) 0.198(3) 0.027(11) Uiso 1 1 d . . . . .
H19B H 0.488(4) 0.871(3) 0.145(3) 0.022(10) Uiso 1 1 d . . . . .
C20 C 0.3890(3) 0.8271(3) 0.2490(3) 0.0261(8) Uani 1 1 d . . . . .
H20A H 0.3905 0.7397 0.2224 0.031 Uiso 1 1 calc R U . . .
H20B H 0.4511 0.8559 0.3003 0.031 Uiso 1 1 calc R U . . .
O3 O 0.2803(2) 0.8510(2) 0.28949(18) 0.0236(5) Uani 1 1 d . . . . .
C21 C 0.2848(4) 0.9664(3) 0.3578(3) 0.0321(9) Uani 1 1 d . . . . .
H21A H 0.3074 1.0286 0.3257 0.038 Uiso 1 1 calc R U . B 1
H21B H 0.3440 0.9726 0.4095 0.038 Uiso 1 1 calc R U . B 1
C22A C 0.1732(4) 0.9853(4) 0.3986(3) 0.0255(12) Uani 0.828(9) 1 d . . P A 1
H22A H 0.1497 0.9229 0.4302 0.031 Uiso 0.828(9) 1 calc R U P A 1
H22B H 0.1767 1.0642 0.4472 0.031 Uiso 0.828(9) 1 calc R U P A 1
C22B C 0.1945(17) 1.0316(17) 0.3156(14) 0.018(5) Uani 0.172(9) 1 d . U P A 2
H22C H 0.1803 1.1038 0.3675 0.022 Uiso 0.172(9) 1 calc R U P A 2
H22D H 0.2332 1.0598 0.2647 0.022 Uiso 0.172(9) 1 calc R U P A 2
O4A O 0.0912(4) 0.9800(4) 0.3220(13) 0.027(2) Uani 0.85(5) 1 d . . P A 1
O4B O 0.084(2) 0.9752(17) 0.276(5) 0.012(10) Uani 0.15(5) 1 d . . P A 2
C23 C -0.0183(4) 0.9941(4) 0.3563(3) 0.0347(10) Uani 1 1 d . . . . .
H23A H -0.0623 1.0305 0.3147 0.042 Uiso 1 1 calc R U . A 1
H23B H -0.0108 1.0511 0.4215 0.042 Uiso 1 1 calc R U . A 1
C24A C -0.0855(5) 0.8860(4) 0.3615(4) 0.0186(13) Uani 0.695(9) 1 d . . P A 1
H24A H -0.1637 0.9048 0.3841 0.022 Uiso 0.695(9) 1 calc R U P A 1
H24B H -0.0471 0.8526 0.4082 0.022 Uiso 0.695(9) 1 calc R U P A 1
C24B C -0.1130(11) 0.8976(10) 0.3041(10) 0.021(3) Uani 0.305(9) 1 d . . P A 2
H24C H -0.1715 0.8930 0.3521 0.025 Uiso 0.305(9) 1 calc R U P A 2
H24D H -0.1509 0.9293 0.2560 0.025 Uiso 0.305(9) 1 calc R U P A 2
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'
Na Na 0.0362 0.0249 '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'
W W -0.8490 6.8722 '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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
W3 W1 W3 90.134(5) 2_666 . ?
W3 W1 W2 60.013(4) 2_666 2_666 ?
W3 W1 W2 60.306(5) . 2_666 ?
W3 W1 W2 60.237(5) 2_666 . ?
W3 W1 W2 59.941(4) . . ?
W2 W1 W2 90.296(5) 2_666 . ?
W3 W1 I3 61.853(5) 2_666 . ?
W3 W1 I3 121.058(6) . . ?
W2 W1 I3 121.862(6) 2_666 . ?
W2 W1 I3 61.141(5) . . ?
W3 W1 I4 121.363(6) 2_666 . ?
W3 W1 I4 61.395(6) . . ?
W2 W1 I4 121.693(7) 2_666 . ?
W2 W1 I4 61.139(5) . . ?
I3 W1 I4 89.119(7) . . ?
W3 W1 I1 121.287(7) 2_666 2_666 ?
W3 W1 I1 61.597(6) . 2_666 ?
W2 W1 I1 61.285(6) 2_666 2_666 ?
W2 W1 I1 121.530(7) . 2_666 ?
I3 W1 I1 176.413(7) . 2_666 ?
I4 W1 I1 90.360(7) . 2_666 ?
W3 W1 I2 61.424(6) 2_666 2_666 ?
W3 W1 I2 121.526(7) . 2_666 ?
W2 W1 I2 61.230(6) 2_666 2_666 ?
W2 W1 I2 121.650(6) . 2_666 ?
I3 W1 I2 90.653(7) . 2_666 ?
I4 W1 I2 176.499(7) . 2_666 ?
I1 W1 I2 89.650(7) 2_666 2_666 ?
W3 W1 I5 135.226(7) 2_666 . ?
W3 W1 I5 134.622(7) . . ?
W2 W1 I5 133.770(7) 2_666 . ?
W2 W1 I5 135.932(7) . . ?
I3 W1 I5 89.150(7) . . ?
I4 W1 I5 88.819(7) . . ?
I1 W1 I5 87.290(7) 2_666 . ?
I2 W1 I5 87.685(7) 2_666 . ?
W1 W2 W3 59.975(4) 2_666 . ?
W1 W2 W1 89.703(5) 2_666 . ?
W3 W2 W1 59.907(4) . . ?
W1 W2 W3 59.831(5) 2_666 2_666 ?
W3 W2 W3 89.837(5) . 2_666 ?
W1 W2 W3 59.757(5) . 2_666 ?
W1 W2 I3 121.681(7) 2_666 . ?
W3 W2 I3 121.478(6) . . ?
W1 W2 I3 61.594(5) . . ?
W3 W2 I3 61.861(6) 2_666 . ?
W1 W2 I4 121.521(6) 2_666 . ?
W3 W2 I4 61.555(5) . . ?
W1 W2 I4 61.621(6) . . ?
W3 W2 I4 121.365(6) 2_666 . ?
I3 W2 I4 89.624(7) . . ?
W1 W2 I2 61.787(6) 2_666 . ?
W3 W2 I2 61.609(5) . . ?
W1 W2 I2 121.505(6) . . ?
W3 W2 I2 121.608(7) 2_666 . ?
I3 W2 I2 175.973(7) . . ?
I4 W2 I2 89.921(7) . . ?
W1 W2 I1 61.687(6) 2_666 . ?
W3 W2 I1 121.650(7) . . ?
W1 W2 I1 121.332(7) . . ?
W3 W2 I1 61.589(6) 2_666 . ?
I3 W2 I1 90.021(7) . . ?
I4 W2 I1 176.226(7) . . ?
I2 W2 I1 90.170(7) . . ?
W1 W2 I6 134.297(7) 2_666 . ?
W3 W2 I6 135.038(7) . . ?
W1 W2 I6 136.000(7) . . ?
W3 W2 I6 135.113(7) 2_666 . ?
I3 W2 I6 88.542(7) . . ?
I4 W2 I6 88.746(7) . . ?
I2 W2 I6 87.448(7) . . ?
I1 W2 I6 87.489(7) . . ?
W1 W3 W1 89.866(5) 2_666 . ?
W1 W3 W2 60.011(4) 2_666 . ?
W1 W3 W2 60.153(4) . . ?
W1 W3 W2 60.006(5) 2_666 2_666 ?
W1 W3 W2 59.863(5) . 2_666 ?
W2 W3 W2 90.163(5) . 2_666 ?
W1 W3 I4 121.280(6) 2_666 . ?
W1 W3 I4 61.601(6) . . ?
W2 W3 I4 61.277(5) . . ?
W2 W3 I4 121.455(7) 2_666 . ?
W1 W3 I2 61.698(6) 2_666 . ?
W1 W3 I2 121.467(6) . . ?
W2 W3 I2 61.325(5) . . ?
W2 W3 I2 121.695(6) 2_666 . ?
I4 W3 I2 89.616(7) . . ?
W1 W3 I1 121.117(7) 2_666 2_666 ?
W1 W3 I1 61.532(5) . 2_666 ?
W2 W3 I1 121.677(7) . 2_666 ?
W2 W3 I1 61.125(6) 2_666 2_666 ?
I4 W3 I1 90.437(7) . 2_666 ?
I2 W3 I1 176.434(7) . 2_666 ?
W1 W3 I3 61.329(5) 2_666 2_666 ?
W1 W3 I3 120.740(7) . 2_666 ?
W2 W3 I3 121.336(6) . 2_666 ?
W2 W3 I3 60.887(6) 2_666 2_666 ?
I4 W3 I3 176.956(7) . 2_666 ?
I2 W3 I3 90.517(7) . 2_666 ?
I1 W3 I3 89.241(7) 2_666 2_666 ?
W1 W3 I7 135.533(7) 2_666 . ?
W1 W3 I7 134.578(7) . . ?
W2 W3 I7 133.622(7) . . ?
W2 W3 I7 136.211(7) 2_666 . ?
I4 W3 I7 87.069(7) . . ?
I2 W3 I7 87.571(7) . . ?
I1 W3 I7 88.870(7) 2_666 . ?
I3 W3 I7 89.898(7) 2_666 . ?
W2 I1 W1 57.028(5) . 2_666 ?
W2 I1 W3 57.288(5) . 2_666 ?
W1 I1 W3 56.871(5) 2_666 2_666 ?
W2 I2 W3 57.066(5) . . ?
W2 I2 W1 56.983(5) . 2_666 ?
W3 I2 W1 56.877(5) . 2_666 ?
W2 I3 W1 57.264(5) . . ?
W2 I3 W3 57.252(5) . 2_666 ?
W1 I3 W3 56.819(5) . 2_666 ?
W2 I4 W3 57.168(5) . . ?
W2 I4 W1 57.240(5) . . ?
W3 I4 W1 57.004(5) . . ?
O4B Na1 O2 171.9(11) . . ?
O4B Na1 O1 113.5(16) . . ?
O2 Na1 O1 65.93(9) . . ?
O2 Na1 O4A 162.4(3) . . ?
O1 Na1 O4A 102.0(3) . . ?
O4B Na1 N3 95.6(14) . . ?
O2 Na1 N3 92.30(11) . . ?
O1 Na1 N3 105.38(11) . . ?
O4A Na1 N3 103.65(19) . . ?
O4B Na1 O3 71.8(15) . . ?
O2 Na1 O3 100.46(9) . . ?
O1 Na1 O3 77.93(9) . . ?
O4A Na1 O3 63.37(18) . . ?
N3 Na1 O3 166.99(12) . . ?
O4B Na1 N2 105.2(17) . . ?
O2 Na1 N2 77.04(9) . . ?
O1 Na1 N2 140.47(10) . . ?
O4A Na1 N2 117.1(3) . . ?
N3 Na1 N2 61.47(10) . . ?
O3 Na1 N2 123.79(10) . . ?
O4B Na1 N4 68.4(6) . . ?
O2 Na1 N4 117.05(10) . . ?
O1 Na1 N4 66.24(9) . . ?
O4A Na1 N4 65.16(15) . . ?
N3 Na1 N4 64.30(10) . . ?
O3 Na1 N4 106.94(9) . . ?
N2 Na1 N4 124.36(10) . . ?
O4B Na1 N1 106.6(5) . . ?
O2 Na1 N1 67.19(9) . . ?
O1 Na1 N1 111.03(10) . . ?
O4A Na1 N1 108.36(14) . . ?
N3 Na1 N1 124.09(11) . . ?
O3 Na1 N1 64.35(9) . . ?
N2 Na1 N1 63.34(9) . . ?
N4 Na1 N1 171.25(10) . . ?
O4B Na1 C22B 26.8(9) . . ?
O2 Na1 C22B 145.3(4) . . ?
O1 Na1 C22B 113.9(4) . . ?
N3 Na1 C22B 119.2(4) . . ?
O3 Na1 C22B 49.3(4) . . ?
N2 Na1 C22B 104.2(4) . . ?
N4 Na1 C22B 91.3(4) . . ?
N1 Na1 C22B 82.2(4) . . ?
C1 N1 C18 112.8(3) . . ?
C1 N1 C19 109.9(3) . . ?
C18 N1 C19 110.2(3) . . ?
C1 N1 Na1 105.3(2) . . ?
C18 N1 Na1 107.9(2) . . ?
C19 N1 Na1 110.6(2) . . ?
N1 C1 C2 111.5(3) . . ?
N2 C2 C3 123.1(3) . . ?
N2 C2 C1 115.5(3) . . ?
C3 C2 C1 121.3(3) . . ?
C6 N2 C2 117.8(3) . . ?
C6 N2 Na1 117.2(2) . . ?
C2 N2 Na1 118.6(2) . . ?
C4 C3 C2 118.4(4) . . ?
C5 C4 C3 119.1(4) . . ?
C4 C5 C6 119.7(4) . . ?
N2 C6 C5 121.8(3) . . ?
N2 C6 C7 116.6(3) . . ?
C5 C6 C7 121.5(3) . . ?
N3 C7 C8 121.2(4) . . ?
N3 C7 C6 117.7(3) . . ?
C8 C7 C6 121.1(3) . . ?
C7 N3 C11 118.3(3) . . ?
C7 N3 Na1 119.8(2) . . ?
C11 N3 Na1 119.5(3) . . ?
C7 C8 C9 119.7(4) . . ?
C10 C9 C8 119.6(4) . . ?
C9 C10 C11 117.3(4) . . ?
N3 C11 C10 123.8(3) . . ?
N3 C11 C12A 117.0(4) . . ?
C10 C11 C12A 117.1(4) . . ?
N3 C11 C12B 114.9(5) . . ?
C10 C11 C12B 111.4(5) . . ?
N4 C12A C11 109.5(4) . . ?
N4 C12B C11 102.9(7) . . ?
C24B N4 C12B 122.6(9) . . ?
C13A N4 C12A 110.8(4) . . ?
C13A N4 C24A 112.5(4) . . ?
C12A N4 C24A 103.0(3) . . ?
C24B N4 C13B 119.1(8) . . ?
C12B N4 C13B 102.8(6) . . ?
C24B N4 Na1 104.1(6) . . ?
C13A N4 Na1 108.5(3) . . ?
C12B N4 Na1 105.5(5) . . ?
C12A N4 Na1 112.3(2) . . ?
C24A N4 Na1 109.7(2) . . ?
C13B N4 Na1 99.5(4) . . ?
N4 C13A C14 114.2(4) . . ?
C14 C13B N4 122.3(8) . . ?
C13B C14 O1 121.4(6) . . ?
O1 C14 C13A 112.7(3) . . ?
C15 O1 C14 114.3(3) . . ?
C15 O1 Na1 113.8(2) . . ?
C14 O1 Na1 116.2(2) . . ?
O1 C15 C16 107.9(3) . . ?
O2 C16 C15 109.0(4) . . ?
C16 O2 C17 112.9(3) . . ?
C16 O2 Na1 113.1(2) . . ?
C17 O2 Na1 115.9(2) . . ?
O2 C17 C18 112.9(3) . . ?
N1 C18 C17 114.8(3) . . ?
N1 C19 C20 111.3(3) . . ?
O3 C20 C19 112.4(3) . . ?
C20 O3 C21 112.1(3) . . ?
C20 O3 Na1 115.0(2) . . ?
C21 O3 Na1 111.7(2) . . ?
O3 C21 C22A 110.0(3) . . ?
O3 C21 C22B 103.8(7) . . ?
O4A C22A C21 107.8(6) . . ?
O4B C22B C21 123(2) . . ?
C21 C22B Na1 94.1(8) . . ?
C23 O4A C22A 110.5(12) . . ?
C23 O4A Na1 115.7(5) . . ?
C22A O4A Na1 117.4(3) . . ?
C22B O4B C23 113(4) . . ?
C22B O4B Na1 110.1(14) . . ?
C23 O4B Na1 126.1(10) . . ?
O4A C23 C24A 115.8(4) . . ?
C24B C23 O4B 101.2(17) . . ?
C23 C24A N4 110.1(4) . . ?
N4 C24B C23 124.8(10) . . ?
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 W3 2.66693(17) 2_666 ?
W1 W3 2.66703(18) . ?
W1 W2 2.66789(17) 2_666 ?
W1 W2 2.67365(17) . ?
W1 I3 2.7958(2) . ?
W1 I4 2.7973(2) . ?
W1 I1 2.7997(2) 2_666 ?
W1 I2 2.8037(2) 2_666 ?
W1 I5 2.8317(2) . ?
W2 W1 2.66788(17) 2_666 ?
W2 W3 2.66795(17) . ?
W2 W3 2.67984(18) 2_666 ?
W2 I3 2.7837(2) . ?
W2 I4 2.7845(2) . ?
W2 I2 2.7889(2) . ?
W2 I1 2.7890(2) . ?
W2 I6 2.8544(2) . ?
W3 W1 2.66690(17) 2_666 ?
W3 W2 2.67979(18) 2_666 ?
W3 I4 2.7918(2) . ?
W3 I2 2.7965(2) . ?
W3 I1 2.8014(2) 2_666 ?
W3 I3 2.8096(2) 2_666 ?
W3 I7 2.8350(2) . ?
I1 W1 2.7996(2) 2_666 ?
I1 W3 2.8014(2) 2_666 ?
I2 W1 2.8037(2) 2_666 ?
I3 W3 2.8097(2) 2_666 ?
Na1 O4B 2.15(4) . ?
Na1 O2 2.515(3) . ?
Na1 O1 2.546(3) . ?
Na1 O4A 2.575(14) . ?
Na1 N3 2.633(3) . ?
Na1 O3 2.646(3) . ?
Na1 N2 2.676(3) . ?
Na1 N4 2.772(3) . ?
Na1 N1 2.811(3) . ?
Na1 C22B 2.959(18) . ?
N1 C1 1.463(5) . ?
N1 C18 1.475(5) . ?
N1 C19 1.477(5) . ?
C1 C2 1.505(5) . ?
C2 N2 1.347(5) . ?
C2 C3 1.387(5) . ?
N2 C6 1.343(4) . ?
C3 C4 1.377(6) . ?
C4 C5 1.373(6) . ?
C5 C6 1.392(5) . ?
C6 C7 1.494(5) . ?
C7 N3 1.325(5) . ?
C7 C8 1.374(5) . ?
N3 C11 1.345(5) . ?
C8 C9 1.382(6) . ?
C9 C10 1.364(6) . ?
C10 C11 1.371(5) . ?
C11 C12A 1.534(6) . ?
C11 C12B 1.693(11) . ?
C12A N4 1.527(6) . ?
C12B N4 1.501(12) . ?
N4 C24B 1.239(11) . ?
N4 C13A 1.399(6) . ?
N4 C24A 1.543(6) . ?
N4 C13B 1.590(11) . ?
C13A C14 1.518(6) . ?
C13B C14 1.200(11) . ?
C14 O1 1.423(5) . ?
O1 C15 1.403(5) . ?
C15 C16 1.487(6) . ?
C16 O2 1.420(5) . ?
O2 C17 1.434(4) . ?
C17 C18 1.530(5) . ?
C19 C20 1.505(6) . ?
C20 O3 1.416(5) . ?
O3 C21 1.430(4) . ?
C21 C22A 1.441(6) . ?
C21 C22B 1.56(2) . ?
C22A O4A 1.432(15) . ?
C22B O4B 1.42(5) . ?
O4A C23 1.377(8) . ?
O4B C23 1.66(4) . ?
C23 C24A 1.450(7) . ?
C23 C24B 1.525(13) . ?
