# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_NaKryptW6I14
_audit_block_doi                 10.5517/ccdc.csd.cc230mzr
_database_code_depnum_ccdc_archive 'CCDC 1937034'
loop_
_audit_author_name
_audit_author_address
'Markus Stroebele'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2019-06-28 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.5824(2)
_cell_length_b                   11.7282(2)
_cell_length_c                   14.5135(3)
_cell_angle_alpha                106.396(1)
_cell_angle_beta                 91.055(1)
_cell_angle_gamma                95.029(1)
_cell_volume                     1882.15(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    88555
_cell_measurement_theta_min      1.767
_cell_measurement_theta_max      27.501

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.362
_exptl_crystal_F_000             1684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.034
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    14.933
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4750
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88555
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.767
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8601
_reflns_number_gt                7986
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0121P)²+5.1664P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8601
_refine_ls_number_parameters     490
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0150
_refine_ls_wR_factor_ref         0.0323
_refine_ls_wR_factor_gt          0.0316
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT410_J__Thorsten_Kryptatebitterechnen_Na_GDW6I14 
;
PROBLEM: Short Intra H...H Contact  H14A     ..H13C     .       1.15 Ang.  
RESPONSE: These H-atoms are parts of disordered groups.
;
# end Validation Reply Form 

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


_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 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) . ?

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) . . ?

_refine_diff_density_max         0.743
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.120



####################################################################### 
# 
# 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_BaW6I14
_audit_block_doi                 10.25505/fiz.icsd.cc21tdmx
_database_code_depnum_ccdc_archive 'CCDC 1901249'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/zaac.201900057 2019
loop_
_audit_author_name
_audit_author_address
'Thorsten Hummel'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'I14 W6, 0.85(Ba)'
_chemical_formula_structural     BaW6I14
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Ba0.85 I14 W6'
_chemical_formula_weight         2996.4305
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
w 29.08180 1.72029 15.43000 9.22590 14.43270 0.32170 5.11982 57.05600 9.88750
-6.04800 5.57700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
ba 20.33610 3.21600 19.29700 0.27560 10.88800 20.20730 2.69590 167.20200
2.77310 -1.33400 8.46000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
i 20.14720 4.34700 18.99490 0.38140 7.51380 27.76600 2.27350 66.87760 4.07120
-0.57900 6.83500
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'P n -3'
_symmetry_space_group_name_Hall  '-P 2ab 2bc 3'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
x,-y+1/2,-z+1/2
-x+1/2,y,-z+1/2
-x+1/2,-y+1/2,z
y,z,x
-y+1/2,-z+1/2,x
y,-z+1/2,-x+1/2
-y+1/2,z,-x+1/2
z,x,y
-z+1/2,x,-y+1/2
-z+1/2,-x+1/2,y
z,-x+1/2,-y+1/2
-x,-y,-z
-x,y+1/2,z+1/2
x+1/2,-y,z+1/2
x+1/2,y+1/2,-z
-y,-z,-x
y+1/2,z+1/2,-x
-y,z+1/2,x+1/2
y+1/2,-z,x+1/2
-z,-x,-y
z+1/2,-x,y+1/2
z+1/2,x+1/2,-y
-z,x+1/2,y+1/2

_cell_length_a                   14.6277(3)
_cell_length_b                   14.6277(3)
_cell_length_c                   14.6277(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3129.90(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    298
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_char_particle_morphology     ?
_pd_char_colour                  green

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   'X-ray tube'
_diffrn_radiation_wavelength     1.54060
_diffrn_radiation_type           'Cu Kalpha1'
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  Germanium
_diffrn_measurement_device_type  StadIP
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 PSD
_diffrn_detector_type            Mythen1K
_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        7659
_pd_meas_2theta_range_min        5.00000
_pd_meas_2theta_range_max        119.87000
_pd_meas_2theta_range_inc        0.015000

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     7
_pd_proc_ls_background_function  numerical
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        3.8927
_pd_proc_ls_prof_wR_factor       5.3872
_pd_proc_ls_prof_wR_expected     4.0160

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       19.9770
_pd_proc_ls_prof_cwR_factor      16.4503
_pd_proc_ls_prof_cwR_expected    12.2633

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            1.7994
_pd_proc_ls_prof_echi2           1.8185
_refine_ls_goodness_of_fit_all   1.3414
_refine_ls_shift/su_max          0.0000


#  Items related to LS refinement

_refine_ls_R_I_factor            2.6793
_refine_ls_number_reflns         811
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        5.0000
_pd_proc_2theta_range_max        119.8700
_pd_proc_2theta_range_inc        0.015000
_pd_proc_wavelength              1.540598

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
W1 0.12549(2) -0.0255(2) 0.03040(2) 0.062(4) 1.00000 Uiso W
Ba1 0.50000 0.00000 0.00000 0.062(4) 0.85(2) Uiso Ba
I1 0.1395(10) 0.1395(10) 0.1395(10) 0.094(4) 1.00000 Uiso I
I2 0.1907(7) 0.0652(6) -0.1178(7) 0.094(4) 1.00000 Uiso I
I3 0.3057(8) -0.0744(8) 0.0884(7) 0.094(4) 1.00000 Uiso I

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 W1 2.73522(4) 5_555 ?
W1 W1 2.73522(4) 9_555 ?
W1 W1 2.71002(4) 17_555 ?
W1 W1 2.71002(4) 21_555 ?
W1 I1 2.901(15) 1_555 ?
W1 I2 2.715(10) 1_555 ?
W1 I2 2.846(10) 5_555 ?
W1 I2 2.794(9) 21_555 ?
W1 I3 2.860(12) 1_555 ?
Ba1 I3 3.307(11) 1_555 ?
Ba1 I3 3.307(11) 8_555 ?
Ba1 I3 3.307(12) 11_555 ?
Ba1 I3 3.307(11) 13_655 ?
Ba1 I3 3.307(11) 20_554 ?
Ba1 I3 3.307(12) 23_545 ?
I1 W1 2.901(15) 1_555 ?
I1 W1 2.901(15) 5_555 ?
I1 W1 2.901(15) 9_555 ?
I2 W1 2.715(10) 1_555 ?
I2 W1 2.846(10) 9_555 ?
I2 W1 2.794(10) 17_555 ?
I3 W1 2.860(12) 1_555 ?
I3 Ba1 3.307(11) 1_555 ?


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
W1 W1 W1 60.0000(14) 5_555 9_555 ?
W1 W1 W1 90.000(2) 5_555 17_555 ?
W1 W1 W1 59.6920(15) 5_555 21_555 ?
W1 W1 I1 61.9(4) 5_555 1_555 ?
W1 W1 I2 122.9(4) 5_555 1_555 ?
W1 W1 I2 58.2(3) 5_555 5_555 ?
W1 W1 I2 118.7(4) 5_555 21_555 ?
W1 W1 I3 131.9(5) 5_555 1_555 ?
W1 W1 W1 59.6920(15) 9_555 17_555 ?
W1 W1 W1 90.000(2) 9_555 21_555 ?
W1 W1 I1 61.9(4) 9_555 1_555 ?
W1 W1 I2 63.0(3) 9_555 1_555 ?
W1 W1 I2 118.2(4) 9_555 5_555 ?
W1 W1 I2 121.9(4) 9_555 21_555 ?
W1 W1 I3 139.4(5) 9_555 1_555 ?
W1 W1 W1 60.6161(15) 17_555 21_555 ?
W1 W1 I1 121.5(6) 17_555 1_555 ?
W1 W1 I2 62.0(3) 17_555 1_555 ?
W1 W1 I2 120.9(4) 17_555 5_555 ?
W1 W1 I2 62.2(3) 17_555 21_555 ?
W1 W1 I3 137.8(5) 17_555 1_555 ?
W1 W1 I1 121.5(6) 21_555 1_555 ?
W1 W1 I2 122.6(4) 21_555 1_555 ?
W1 W1 I2 60.3(3) 21_555 5_555 ?
W1 W1 I2 59.1(3) 21_555 21_555 ?
W1 W1 I3 130.4(5) 21_555 1_555 ?
I1 W1 I2 90.5(6) 1_555 1_555 ?
I1 W1 I2 87.9(6) 1_555 5_555 ?
I1 W1 I2 176.2(8) 1_555 21_555 ?
I1 W1 I3 88.8(6) 1_555 1_555 ?
I2 W1 I2 177.1(6) 1_555 5_555 ?
I2 W1 I2 92.1(5) 1_555 21_555 ?
I2 W1 I3 92.0(5) 1_555 1_555 ?
I2 W1 I2 89.4(5) 5_555 21_555 ?
I2 W1 I3 85.6(5) 5_555 1_555 ?
I2 W1 I3 88.2(5) 21_555 1_555 ?
I3 Ba1 I3 94.3(5) 1_555 8_555 ?
I3 Ba1 I3 94.3(5) 1_555 11_555 ?
I3 Ba1 I3 180.0(6) 1_555 13_655 ?
I3 Ba1 I3 85.7(4) 1_555 20_554 ?
I3 Ba1 I3 85.7(5) 1_555 23_545 ?
I3 Ba1 I3 94.3(5) 8_555 11_555 ?
I3 Ba1 I3 85.7(4) 8_555 13_655 ?
I3 Ba1 I3 180.0(6) 8_555 20_554 ?
I3 Ba1 I3 85.7(5) 8_555 23_545 ?
I3 Ba1 I3 85.7(5) 11_555 13_655 ?
I3 Ba1 I3 85.7(5) 11_555 20_554 ?
I3 Ba1 I3 180.0(6) 11_555 23_545 ?
I3 Ba1 I3 94.3(5) 13_655 20_554 ?
I3 Ba1 I3 94.3(5) 13_655 23_545 ?
I3 Ba1 I3 94.3(5) 20_554 23_545 ?
W1 I1 W1 56.3(4) 1_555 5_555 ?
W1 I1 W1 56.3(4) 1_555 9_555 ?
W1 I1 W1 56.3(4) 5_555 9_555 ?
W1 I2 W1 58.9(3) 1_555 9_555 ?
W1 I2 W1 58.9(3) 1_555 17_555 ?
W1 I2 W1 57.4(3) 9_555 17_555 ?
W1 I3 Ba1 126.4(3) 1_555 1_555 ?


#=============================================================================

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
_exptl_crystal_colour            darkgreen
_exptl_crystal_description       powder
####################################################################### 
# 
# 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_RbKr2W6I14
_audit_block_doi                 10.5517/ccdc.csd.cc230njb
_database_code_depnum_ccdc_archive 'CCDC 1937051'
loop_
_audit_author_name
_audit_author_address
'Markus Stroebele'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2019-06-28 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C18 H36 N2 O6 Rb), I14 W6, 0.5(C4 H12 O2 S2)'
_chemical_formula_sum            'C38 H78 I14 N4 O13 Rb2 S W6'
_chemical_formula_weight         3881.68

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'
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'
Rb Rb -0.9393 2.9676 '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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.8631(13)
_cell_length_b                   13.7767(16)
_cell_length_c                   13.8788(15)
_cell_angle_alpha                74.868(5)
_cell_angle_beta                 85.696(5)
_cell_angle_gamma                79.503(5)
_cell_volume                     1970.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9746
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      27.76

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.271
_exptl_crystal_F_000             1714
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    15.504
_shelx_estimated_absorpt_T_min   0.108
_shelx_estimated_absorpt_T_max   0.483
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0907
_exptl_absorpt_correction_T_max  0.6120
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            65904
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.880
_diffrn_reflns_theta_max         27.769
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9207
_reflns_number_gt                8715
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0072P)²+3.1398P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9207
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0140
_refine_ls_R_factor_gt           0.0123
_refine_ls_wR_factor_ref         0.0249
_refine_ls_wR_factor_gt          0.0245
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.45094(2) 0.37911(2) 0.08036(2) 0.00845(2) Uani 1 1 d . . . . .
W1 W 0.45302(2) 0.56489(2) 0.10472(2) 0.00846(2) Uani 1 1 d . . . . .
W3 W 0.66306(2) 0.45564(2) 0.04946(2) 0.00782(2) Uani 1 1 d . . . . .
Rb1 Rb 0.11150(2) 0.17820(2) 0.63806(2) 0.01411(5) Uani 1 1 d . . . . .
I1 I 0.37840(2) 0.66188(2) 0.26254(2) 0.01857(4) Uani 1 1 d . . . . .
I2 I 0.37093(2) 0.20010(2) 0.20120(2) 0.01920(4) Uani 1 1 d . . . . .
I3 I 0.90966(2) 0.38777(2) 0.11905(2) 0.01294(3) Uani 1 1 d . . . . .
I4 I 0.67204(2) 0.64852(2) 0.07694(2) 0.01194(3) Uani 1 1 d . . . . .
I5 I 0.23031(2) 0.48650(2) 0.14056(2) 0.01178(3) Uani 1 1 d . . . . .
I6 I 0.66704(2) 0.25829(2) 0.02695(2) 0.01216(3) Uani 1 1 d . . . . .
I7 I 0.57227(2) 0.39534(2) 0.24611(2) 0.01191(3) Uani 1 1 d . . . . .
O1 O -0.10853(17) 0.14851(14) 0.54835(13) 0.0182(4) Uani 1 1 d . . . . .
O2 O 0.00894(18) 0.32806(14) 0.46222(13) 0.0169(4) Uani 1 1 d . . . . .
O3 O 0.15176(17) 0.33167(13) 0.73377(13) 0.0157(4) Uani 1 1 d . . . . .
O4 O -0.01570(18) 0.18936(14) 0.82325(13) 0.0171(4) Uani 1 1 d . . . . .
O5 O 0.23867(19) -0.02935(14) 0.69721(15) 0.0222(4) Uani 1 1 d . . . . .
O6 O 0.36626(18) 0.12298(15) 0.56560(15) 0.0231(4) Uani 1 1 d . . . . .
O7 O 0.7253(5) 0.0121(4) 1.0514(4) 0.0447(13) Uani 0.5 1 d . . P . .
N1 N -0.0353(2) 0.01248(16) 0.74992(16) 0.0174(5) Uani 1 1 d . . . . .
N2 N 0.2585(2) 0.34570(17) 0.52623(16) 0.0162(5) Uani 1 1 d . . . . .
S1 S 0.64500(18) -0.05003(13) 1.02023(13) 0.0354(4) Uani 0.5 1 d . . P A -1
C1 C -0.1227(3) -0.0016(2) 0.6805(2) 0.0227(6) Uani 1 1 d . . . . .
H1A H -0.1838 -0.0432 0.7191 0.027 Uiso 1 1 calc R U . . .
H1B H -0.0751 -0.0400 0.6345 0.027 Uiso 1 1 calc R U . . .
C2 C -0.1931(3) 0.0978(2) 0.6196(2) 0.0215(6) Uani 1 1 d . . . . .
H2A H -0.2618 0.0843 0.5846 0.026 Uiso 1 1 calc R U . . .
H2B H -0.2302 0.1418 0.6641 0.026 Uiso 1 1 calc R U . . .
C3 C -0.1691(3) 0.2441(2) 0.4899(2) 0.0191(6) Uani 1 1 d . . . . .
H3A H -0.2013 0.2902 0.5335 0.023 Uiso 1 1 calc R U . . .
H3B H -0.2409 0.2339 0.4559 0.023 Uiso 1 1 calc R U . . .
C4 C -0.0772(3) 0.2907(2) 0.41405(19) 0.0187(6) Uani 1 1 d . . . . .
H4A H -0.0312 0.2390 0.3807 0.022 Uiso 1 1 calc R U . . .
H4B H -0.1221 0.3474 0.3626 0.022 Uiso 1 1 calc R U . . .
C5 C 0.1073(3) 0.3621(2) 0.39457(19) 0.0191(6) Uani 1 1 d . . . . .
H5A H 0.0714 0.4094 0.3327 0.023 Uiso 1 1 calc R U . . .
H5B H 0.1616 0.3031 0.3766 0.023 Uiso 1 1 calc R U . . .
C6 C 0.1831(3) 0.4159(2) 0.44433(19) 0.0198(6) Uani 1 1 d . . . . .
H6A H 0.2396 0.4518 0.3937 0.024 Uiso 1 1 calc R U . . .
H6B H 0.1257 0.4678 0.4711 0.024 Uiso 1 1 calc R U . . .
C7 C 0.2863(3) 0.4013(2) 0.5976(2) 0.0199(6) Uani 1 1 d . . . . .
H7A H 0.3121 0.4663 0.5598 0.024 Uiso 1 1 calc R U . . .
H7B H 0.3576 0.3602 0.6384 0.024 Uiso 1 1 calc R U . . .
C8 C 0.1765(3) 0.4241(2) 0.66625(19) 0.0179(5) Uani 1 1 d . . . . .
H8A H 0.1953 0.4710 0.7043 0.021 Uiso 1 1 calc R U . . .
H8B H 0.1016 0.4579 0.6264 0.021 Uiso 1 1 calc R U . . .
C9 C 0.0456(3) 0.3512(2) 0.7967(2) 0.0172(5) Uani 1 1 d . . . . .
H9A H -0.0298 0.3784 0.7558 0.021 Uiso 1 1 calc R U . . .
H9B H 0.0581 0.4031 0.8310 0.021 Uiso 1 1 calc R U . . .
C10 C 0.0267(3) 0.2548(2) 0.8726(2) 0.0188(6) Uani 1 1 d . . . . .
H10A H 0.1064 0.2209 0.9057 0.023 Uiso 1 1 calc R U . . .
H10B H -0.0360 0.2707 0.9243 0.023 Uiso 1 1 calc R U . . .
C11 C -0.0341(3) 0.0949(2) 0.88959(19) 0.0197(6) Uani 1 1 d . . . . .
H11A H -0.0819 0.1071 0.9501 0.024 Uiso 1 1 calc R U . . .
H11B H 0.0478 0.0521 0.9103 0.024 Uiso 1 1 calc R U . . .
C12 C -0.1056(3) 0.0411(2) 0.8364(2) 0.0207(6) Uani 1 1 d . . . . .
H12A H -0.1264 -0.0213 0.8842 0.025 Uiso 1 1 calc R U . . .
H12B H -0.1852 0.0862 0.8132 0.025 Uiso 1 1 calc R U . . .
C13 C 0.0538(3) -0.0821(2) 0.7850(2) 0.0248(6) Uani 1 1 d . . . . .
H13A H 0.0073 -0.1401 0.8028 0.030 Uiso 1 1 calc R U . . .
H13B H 0.0921 -0.0792 0.8465 0.030 Uiso 1 1 calc R U . . .
C14 C 0.1567(3) -0.1022(2) 0.7101(2) 0.0240(6) Uani 1 1 d . . . . .
H14A H 0.2043 -0.1720 0.7338 0.029 Uiso 1 1 calc R U . . .
H14B H 0.1200 -0.0970 0.6454 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3439(3) -0.0508(2) 0.6337(2) 0.0265(7) Uani 1 1 d . . . . .
H15A H 0.3152 -0.0491 0.5672 0.032 Uiso 1 1 calc R U . . .
H15B H 0.3912 -0.1198 0.6624 0.032 Uiso 1 1 calc R U . . .
C16 C 0.4264(3) 0.0273(2) 0.6239(3) 0.0303(7) Uani 1 1 d . . . . .
H16A H 0.4433 0.0336 0.6909 0.036 Uiso 1 1 calc R U . . .
H16B H 0.5074 0.0058 0.5914 0.036 Uiso 1 1 calc R U . . .
C17 C 0.4399(3) 0.2013(2) 0.5538(2) 0.0263(6) Uani 1 1 d . . . . .
H17A H 0.5238 0.1798 0.5256 0.032 Uiso 1 1 calc R U . . .
H17B H 0.4508 0.2134 0.6196 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3756(3) 0.2981(2) 0.4849(2) 0.0235(6) Uani 1 1 d . . . . .
H18A H 0.4340 0.3479 0.4678 0.028 Uiso 1 1 calc R U . . .
H18B H 0.3572 0.2827 0.4222 0.028 Uiso 1 1 calc R U . . .
C19 C 0.5384(10) -0.0868(7) 1.1215(7) 0.063(3) Uani 0.5 1 d . . P . .
H19A H 0.4837 -0.1281 1.1035 0.095 Uiso 0.5 1 calc R U P A .
H19B H 0.5853 -0.1268 1.1806 0.095 Uiso 0.5 1 calc R U P . .
H19C H 0.4875 -0.0256 1.1363 0.095 Uiso 0.5 1 calc R U P . .
C20 C 0.5351(8) 0.0395(6) 0.9410(6) 0.050(2) Uani 0.5 1 d . . P . .
H20A H 0.4783 0.0037 0.9172 0.076 Uiso 0.5 1 calc R U P A .
H20B H 0.4868 0.0862 0.9779 0.076 Uiso 0.5 1 calc R U P . .
H20C H 0.5791 0.0784 0.8838 0.076 Uiso 0.5 1 calc R U P . .


_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 W3 2.6657(3) . ?
W2 W3 2.6700(3) 2_665 ?
W2 W1 2.6718(3) 2_665 ?
W2 W1 2.6719(3) . ?
W2 I5 2.7721(3) . ?
W2 I4 2.7843(3) 2_665 ?
W2 I6 2.7911(3) . ?
W2 I7 2.8125(3) . ?
W2 I2 2.8378(3) . ?
W1 W3 2.6645(3) 2_665 ?
W1 W2 2.6718(3) 2_665 ?
W1 W3 2.6736(3) . ?
W1 I5 2.7852(3) . ?
W1 I4 2.7868(3) . ?
W1 I6 2.8019(3) 2_665 ?
W1 I7 2.8055(3) . ?
W1 I1 2.8473(3) . ?
W3 W1 2.6646(3) 2_665 ?
W3 W2 2.6700(3) 2_665 ?
W3 I5 2.7771(3) 2_665 ?
W3 I7 2.7969(3) . ?
W3 I4 2.8008(4) . ?
W3 I6 2.8091(4) . ?
W3 I3 2.8262(4) . ?
Rb1 O4 2.8521(18) . ?
Rb1 O5 2.8747(19) . ?
Rb1 O3 2.8839(18) . ?
Rb1 O2 2.8981(18) . ?
Rb1 O6 2.909(2) . ?
Rb1 O1 2.9153(19) . ?
Rb1 N1 3.044(2) . ?
Rb1 N2 3.063(2) . ?
Rb1 C9 3.594(2) . ?
Rb1 C3 3.648(3) . ?
Rb1 C5 3.654(3) . ?
Rb1 C15 3.675(3) . ?
I4 W2 2.7843(3) 2_665 ?
I5 W3 2.7772(3) 2_665 ?
I6 W1 2.8019(3) 2_665 ?
O1 C3 1.426(3) . ?
O1 C2 1.430(3) . ?
O2 C4 1.427(3) . ?
O2 C5 1.430(3) . ?
O3 C9 1.422(3) . ?
O3 C8 1.426(3) . ?
O4 C10 1.419(3) . ?
O4 C11 1.423(3) . ?
O5 C15 1.426(3) . ?
O5 C14 1.428(4) . ?
O6 C16 1.425(3) . ?
O6 C17 1.425(4) . ?
O7 S1 1.484(5) . ?
N1 C13 1.467(3) . ?
N1 C1 1.474(4) . ?
N1 C12 1.476(3) . ?
N2 C18 1.470(3) . ?
N2 C6 1.475(3) . ?
N2 C7 1.479(3) . ?
S1 C20 1.763(8) . ?
S1 C19 1.781(8) . ?
C1 C2 1.513(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.497(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.510(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.509(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.502(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.510(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.507(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.495(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.509(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
W3 W2 W3 89.881(9) . 2_665 ?
W3 W2 W1 59.897(6) . 2_665 ?
W3 W2 W1 60.067(7) 2_665 2_665 ?
W3 W2 W1 60.119(6) . . ?
W3 W2 W1 59.841(8) 2_665 . ?
W1 W2 W1 90.053(7) 2_665 . ?
W3 W2 I5 121.623(9) . . ?
W3 W2 I5 61.336(8) 2_665 . ?
W1 W2 I5 121.385(7) 2_665 . ?
W1 W2 I5 61.510(8) . . ?
W3 W2 I4 121.270(7) . 2_665 ?
W3 W2 I4 61.754(8) 2_665 2_665 ?
W1 W2 I4 61.388(8) 2_665 2_665 ?
W1 W2 I4 121.586(7) . 2_665 ?
I5 W2 I4 89.972(9) . 2_665 ?
W3 W2 I6 61.915(9) . . ?
W3 W2 I6 121.717(8) 2_665 . ?
W1 W2 I6 61.669(7) 2_665 . ?
W1 W2 I6 122.020(8) . . ?
I5 W2 I6 175.947(6) . . ?
I4 W2 I6 89.481(9) 2_665 . ?
W3 W2 I7 61.333(7) . . ?
W3 W2 I7 121.306(8) 2_665 . ?
W1 W2 I7 121.217(9) 2_665 . ?
W1 W2 I7 61.470(6) . . ?
I5 W2 I7 90.312(10) . . ?
I4 W2 I7 176.509(6) 2_665 . ?
I6 W2 I7 89.991(9) . . ?
W3 W2 I2 136.299(7) . . ?
W3 W2 I2 133.813(8) 2_665 . ?
W1 W2 I2 135.612(7) 2_665 . ?
W1 W2 I2 134.306(8) . . ?
I5 W2 I2 86.851(10) . . ?
I4 W2 I2 87.735(9) 2_665 . ?
I6 W2 I2 89.114(10) . . ?
I7 W2 I2 88.806(9) . . ?
W3 W1 W2 59.938(8) 2_665 2_665 ?
W3 W1 W2 60.044(6) 2_665 . ?
W2 W1 W2 89.948(7) 2_665 . ?
W3 W1 W3 89.829(9) 2_665 . ?
W2 W1 W3 59.933(7) 2_665 . ?
W2 W1 W3 59.826(7) . . ?
W3 W1 I5 61.227(7) 2_665 . ?
W2 W1 I5 121.162(7) 2_665 . ?
W2 W1 I5 61.016(7) . . ?
W3 W1 I5 120.835(9) . . ?
W3 W1 I4 121.219(8) 2_665 . ?
W2 W1 I4 61.296(7) 2_665 . ?
W2 W1 I4 121.495(7) . . ?
W3 W1 I4 61.677(9) . . ?
I5 W1 I4 176.961(6) . . ?
W3 W1 I6 61.784(8) 2_665 2_665 ?
W2 W1 I6 61.261(8) 2_665 2_665 ?
W2 W1 I6 121.824(9) . 2_665 ?
W3 W1 I6 121.176(8) . 2_665 ?
I5 W1 I6 90.639(10) . 2_665 ?
I4 W1 I6 89.212(10) . 2_665 ?
W3 W1 I7 121.772(9) 2_665 . ?
W2 W1 I7 121.244(8) 2_665 . ?
W2 W1 I7 61.733(8) . . ?
W3 W1 I7 61.334(8) . . ?
I5 W1 I7 90.187(10) . . ?
I4 W1 I7 89.766(10) . . ?
I6 W1 I7 176.179(6) 2_665 . ?
W3 W1 I1 134.243(8) 2_665 . ?
W2 W1 I1 135.522(8) 2_665 . ?
W2 W1 I1 134.521(7) . . ?
W3 W1 I1 135.924(7) . . ?
I5 W1 I1 87.788(8) . . ?
I4 W1 I1 89.174(8) . . ?
I6 W1 I1 87.953(10) 2_665 . ?
I7 W1 I1 88.352(10) . . ?
W1 W3 W2 60.164(6) 2_665 . ?
W1 W3 W2 60.115(8) 2_665 2_665 ?
W2 W3 W2 90.118(9) . 2_665 ?
W1 W3 W1 90.171(8) 2_665 . ?
W2 W3 W1 60.055(9) . . ?
W2 W3 W1 59.999(7) 2_665 . ?
W1 W3 I5 61.531(9) 2_665 2_665 ?
W2 W3 I5 121.692(7) . 2_665 ?
W2 W3 I5 61.144(8) 2_665 2_665 ?
W1 W3 I5 121.126(8) . 2_665 ?
W1 W3 I7 122.073(9) 2_665 . ?
W2 W3 I7 61.921(7) . . ?
W2 W3 I7 121.633(8) 2_665 . ?
W1 W3 I7 61.658(7) . . ?
I5 W3 I7 176.019(6) 2_665 . ?
W1 W3 I4 121.238(7) 2_665 . ?
W2 W3 I4 121.197(7) . . ?
W2 W3 I4 61.132(8) 2_665 . ?
W1 W3 I4 61.151(7) . . ?
I5 W3 I4 89.529(8) 2_665 . ?
I7 W3 I4 89.656(8) . . ?
W1 W3 I6 61.512(6) 2_665 . ?
W2 W3 I6 61.235(7) . . ?
W2 W3 I6 121.623(9) 2_665 . ?
W1 W3 I6 121.277(8) . . ?
I5 W3 I6 90.657(8) 2_665 . ?
I7 W3 I6 89.941(8) . . ?
I4 W3 I6 176.811(6) . . ?
W1 W3 I3 133.398(6) 2_665 . ?
W2 W3 I3 135.201(8) . . ?
W2 W3 I3 134.646(7) 2_665 . ?
W1 W3 I3 136.430(8) . . ?
I5 W3 I3 87.073(9) 2_665 . ?
I7 W3 I3 89.022(9) . . ?
I4 W3 I3 89.380(8) . . ?
I6 W3 I3 87.451(8) . . ?
O4 Rb1 O5 98.30(5) . . ?
O4 Rb1 O3 60.64(5) . . ?
O5 Rb1 O3 122.22(5) . . ?
O4 Rb1 O2 116.13(5) . . ?
O5 Rb1 O2 140.24(5) . . ?
O3 Rb1 O2 93.09(5) . . ?
O4 Rb1 O6 138.03(6) . . ?
O5 Rb1 O6 59.91(6) . . ?
O3 Rb1 O6 98.94(5) . . ?
O2 Rb1 O6 100.14(5) . . ?
O4 Rb1 O1 94.00(5) . . ?
O5 Rb1 O1 99.94(5) . . ?
O3 Rb1 O1 132.00(5) . . ?
O2 Rb1 O1 60.41(5) . . ?
O6 Rb1 O1 123.25(5) . . ?
O4 Rb1 N1 59.29(5) . . ?
O5 Rb1 N1 60.79(6) . . ?
O3 Rb1 N1 119.33(5) . . ?
O2 Rb1 N1 119.98(6) . . ?
O6 Rb1 N1 120.03(6) . . ?
O1 Rb1 N1 60.49(6) . . ?
O4 Rb1 N2 120.40(5) . . ?
O5 Rb1 N2 119.44(6) . . ?
O3 Rb1 N2 60.38(5) . . ?
O2 Rb1 N2 60.02(6) . . ?
O6 Rb1 N2 60.23(6) . . ?
O1 Rb1 N2 119.57(6) . . ?
N1 Rb1 N2 179.69(6) . . ?
O4 Rb1 C9 41.19(6) . . ?
O5 Rb1 C9 125.31(6) . . ?
O3 Rb1 C9 22.06(5) . . ?
O2 Rb1 C9 94.36(6) . . ?
O6 Rb1 C9 120.19(6) . . ?
O1 Rb1 C9 114.39(6) . . ?
N1 Rb1 C9 100.37(6) . . ?
N2 Rb1 C9 79.32(6) . . ?
O4 Rb1 C3 96.05(6) . . ?
O5 Rb1 C3 120.68(6) . . ?
O3 Rb1 C3 114.96(6) . . ?
O2 Rb1 C3 40.80(6) . . ?
O6 Rb1 C3 125.79(6) . . ?
O1 Rb1 C3 21.62(5) . . ?
N1 Rb1 C3 79.18(6) . . ?
N2 Rb1 C3 100.81(6) . . ?
C9 Rb1 C3 102.21(6) . . ?
O4 Rb1 C5 131.94(6) . . ?
O5 Rb1 C5 129.70(6) . . ?
O3 Rb1 C5 90.38(6) . . ?
O2 Rb1 C5 21.50(6) . . ?
O6 Rb1 C5 79.51(6) . . ?
O1 Rb1 C5 77.38(6) . . ?
N1 Rb1 C5 137.75(6) . . ?
N2 Rb1 C5 42.33(6) . . ?
C9 Rb1 C5 99.60(6) . . ?
C3 Rb1 C5 60.35(6) . . ?
O4 Rb1 C15 117.80(6) . . ?
O5 Rb1 C15 20.91(6) . . ?
O3 Rb1 C15 123.20(6) . . ?
O2 Rb1 C15 124.75(6) . . ?
O6 Rb1 C15 40.39(6) . . ?
O1 Rb1 C15 104.46(6) . . ?
N1 Rb1 C15 79.65(7) . . ?
N2 Rb1 C15 100.61(7) . . ?
C9 Rb1 C15 135.26(7) . . ?
C3 Rb1 C15 121.29(7) . . ?
C5 Rb1 C15 110.09(7) . . ?
W2 I4 W1 57.315(7) 2_665 . ?
W2 I4 W3 57.115(6) 2_665 . ?
W1 I4 W3 57.172(6) . . ?
W2 I5 W3 57.520(7) . 2_665 ?
W2 I5 W1 57.474(9) . . ?
W3 I5 W1 57.243(6) 2_665 . ?
W2 I6 W1 57.070(8) . 2_665 ?
W2 I6 W3 56.849(7) . . ?
W1 I6 W3 56.704(8) 2_665 . ?
W3 I7 W1 57.008(7) . . ?
W3 I7 W2 56.747(8) . . ?
W1 I7 W2 56.796(8) . . ?
C3 O1 C2 111.8(2) . . ?
C3 O1 Rb1 109.49(15) . . ?
C2 O1 Rb1 113.35(15) . . ?
C4 O2 C5 111.16(19) . . ?
C4 O2 Rb1 112.15(14) . . ?
C5 O2 Rb1 110.55(15) . . ?
C9 O3 C8 110.67(19) . . ?
C9 O3 Rb1 108.33(14) . . ?
C8 O3 Rb1 114.24(14) . . ?
C10 O4 C11 112.4(2) . . ?
C10 O4 Rb1 114.83(14) . . ?
C11 O4 Rb1 116.25(14) . . ?
C15 O5 C14 111.5(2) . . ?
C15 O5 Rb1 113.07(16) . . ?
C14 O5 Rb1 113.12(15) . . ?
C16 O6 C17 112.3(2) . . ?
C16 O6 Rb1 111.93(17) . . ?
C17 O6 Rb1 113.38(16) . . ?
C13 N1 C1 110.2(2) . . ?
C13 N1 C12 109.3(2) . . ?
C1 N1 C12 109.9(2) . . ?
C13 N1 Rb1 108.31(17) . . ?
C1 N1 Rb1 108.37(15) . . ?
C12 N1 Rb1 110.81(15) . . ?
C18 N2 C6 109.5(2) . . ?
C18 N2 C7 110.1(2) . . ?
C6 N2 C7 110.3(2) . . ?
C18 N2 Rb1 108.87(16) . . ?
C6 N2 Rb1 109.51(15) . . ?
C7 N2 Rb1 108.44(15) . . ?
O7 S1 C20 104.8(4) . . ?
O7 S1 C19 107.3(4) . . ?
C20 S1 C19 96.8(5) . . ?
N1 C1 C2 113.2(2) . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.8 . . ?
O1 C2 C1 109.2(2) . . ?
O1 C2 Rb1 45.99(12) . . ?
C1 C2 Rb1 80.44(16) . . ?
O1 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
Rb1 C2 H2A 155.5 . . ?
O1 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
Rb1 C2 H2B 87.8 . . ?
H2A C2 H2B 108.3 . . ?
O1 C3 C4 109.1(2) . . ?
O1 C3 Rb1 48.89(12) . . ?
C4 C3 Rb1 79.49(15) . . ?
O1 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
Rb1 C3 H3A 85.3 . . ?
O1 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
Rb1 C3 H3B 158.6 . . ?
H3A C3 H3B 108.3 . . ?
O2 C4 C3 109.4(2) . . ?
O2 C4 Rb1 46.81(11) . . ?
C3 C4 Rb1 76.95(14) . . ?
O2 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
Rb1 C4 H4A 91.0 . . ?
O2 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
Rb1 C4 H4B 154.9 . . ?
H4A C4 H4B 108.2 . . ?
O2 C5 C6 108.8(2) . . ?
O2 C5 Rb1 47.96(11) . . ?
C6 C5 Rb1 84.50(14) . . ?
O2 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
Rb1 C5 H5A 157.6 . . ?
O2 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
Rb1 C5 H5B 81.1 . . ?
H5A C5 H5B 108.3 . . ?
N2 C6 C5 112.9(2) . . ?
N2 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N2 C7 C8 113.2(2) . . ?
N2 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
O3 C8 C7 109.9(2) . . ?
O3 C8 Rb1 45.21(11) . . ?
C7 C8 Rb1 81.91(15) . . ?
O3 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
Rb1 C8 H8A 154.7 . . ?
O3 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
Rb1 C8 H8B 87.6 . . ?
H8A C8 H8B 108.2 . . ?
O3 C9 C10 110.2(2) . . ?
O3 C9 Rb1 49.61(11) . . ?
C10 C9 Rb1 81.35(14) . . ?
O3 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
Rb1 C9 H9A 83.3 . . ?
O3 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
Rb1 C9 H9B 159.2 . . ?
H9A C9 H9B 108.1 . . ?
O4 C10 C9 108.6(2) . . ?
C9 C10 Rb1 74.87(13) . . ?
O4 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
Rb1 C10 H10A 95.6 . . ?
O4 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
Rb1 C10 H10B 151.2 . . ?
H10A C10 H10B 108.4 . . ?
O4 C11 C12 108.5(2) . . ?
C12 C11 Rb1 82.87(14) . . ?
O4 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
Rb1 C11 H11A 153.5 . . ?
O4 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
Rb1 C11 H11B 87.4 . . ?
H11A C11 H11B 108.4 . . ?
N1 C12 C11 113.1(2) . . ?
N1 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
N1 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N1 C13 C14 114.1(2) . . ?
N1 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
O5 C14 C13 109.5(2) . . ?
O5 C14 Rb1 45.96(12) . . ?
C13 C14 Rb1 81.84(15) . . ?
O5 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
Rb1 C14 H14A 155.6 . . ?
O5 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
Rb1 C14 H14B 86.5 . . ?
H14A C14 H14B 108.2 . . ?
O5 C15 C16 109.0(2) . . ?
O5 C15 Rb1 46.03(12) . . ?
C16 C15 Rb1 78.69(16) . . ?
O5 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
Rb1 C15 H15A 89.5 . . ?
O5 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
Rb1 C15 H15B 155.0 . . ?
H15A C15 H15B 108.3 . . ?
O6 C16 C15 109.4(2) . . ?
O6 C16 Rb1 47.06(13) . . ?
C15 C16 Rb1 77.86(16) . . ?
O6 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
Rb1 C16 H16A 89.6 . . ?
O6 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
Rb1 C16 H16B 155.7 . . ?
H16A C16 H16B 108.2 . . ?
O6 C17 C18 109.5(2) . . ?
O6 C17 Rb1 45.99(12) . . ?
C18 C17 Rb1 81.75(15) . . ?
O6 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
Rb1 C17 H17A 155.6 . . ?
O6 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
Rb1 C17 H17B 86.6 . . ?
H17A C17 H17B 108.2 . . ?
N2 C18 C17 114.5(2) . . ?
N2 C18 H18A 108.6 . . ?
C17 C18 H18A 108.6 . . ?
N2 C18 H18B 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S1 C20 H20A 109.5 . . ?
S1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         0.777
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.099



####################################################################### 
# 
# 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. 
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#######################################################################

data_NdW6I14
_database_code_depnum_ccdc_archive 'CCDC 1939598'
loop_
_audit_author_name
_audit_author_address
'Markus Stroebele'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2019-07-10 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C106.08 H159.40 I42 N16 Nd2 O18.18 S9.56 W18'
_chemical_formula_sum            'C106.08 H159.40 I42 N16 Nd2 O18.18 S9.56 W18'
_chemical_formula_weight         11183.63

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.560(3)
_cell_length_b                   24.342(5)
_cell_length_c                   30.796(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.660(3)
_cell_angle_gamma                90
_cell_volume                     10726(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    163742
_cell_measurement_theta_min      1.346
_cell_measurement_theta_max      25.027

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.462
_exptl_crystal_F_000             9768.6
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    16.262
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2967
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            163742
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.346
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18954
_reflns_number_gt                13948
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+726.1119P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18954
_refine_ls_number_parameters     1013
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1521
_refine_ls_wR_factor_gt          0.1280
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.02781(5) 0.01097(3) -0.06163(2) 0.01698(16) Uani 1 1 d . . . . .
W2 W -0.11811(5) 0.02835(3) 0.00496(2) 0.01700(16) Uani 1 1 d . . . . .
W3 W 0.05072(5) 0.07150(3) 0.00753(2) 0.01651(16) Uani 1 1 d . . . . .
I1 I 0.20611(8) 0.03358(5) 0.06668(4) 0.0226(3) Uani 1 1 d . . . . .
I2 I -0.04055(8) 0.09266(5) 0.07806(4) 0.0214(3) Uani 1 1 d . . . . .
I3 I 0.14925(8) 0.05689(5) -0.06139(4) 0.0216(3) Uani 1 1 d . . . . .
I4 I -0.09992(8) 0.11555(5) -0.05159(4) 0.0211(3) Uani 1 1 d . . . . .
I5 I -0.07228(9) 0.02587(6) -0.15429(4) 0.0294(3) Uani 1 1 d . . . . .
I6 I -0.29581(8) 0.07068(5) 0.01118(5) 0.0295(3) Uani 1 1 d . . . . .
I7 I 0.12675(9) 0.17912(5) 0.01848(4) 0.0272(3) Uani 1 1 d . . . . .
W4 W 0.47733(6) 0.29231(4) -0.03763(3) 0.02795(19) Uani 1 1 d . . . . .
W5 W 0.58417(5) 0.28136(3) -0.09907(3) 0.02697(19) Uani 1 1 d . . . . .
W6 W 0.51897(6) 0.37988(3) -0.08257(3) 0.0287(2) Uani 1 1 d . . . . .
W7 W 0.34537(5) 0.34014(3) -0.09691(3) 0.02638(19) Uani 1 1 d . . . . .
W8 W 0.41032(5) 0.24101(3) -0.11300(3) 0.02720(19) Uani 1 1 d . . . . .
W9 W 0.45093(5) 0.32842(3) -0.15817(3) 0.02663(19) Uani 1 1 d . . . . .
I8 I 0.65972(10) 0.33295(6) -0.01956(5) 0.0375(3) Uani 1 1 d . . . . .
I9 I 0.41199(10) 0.39527(6) -0.01767(5) 0.0351(3) Uani 1 1 d . . . . .
I10 I 0.29572(9) 0.24988(6) -0.05045(5) 0.0349(3) Uani 1 1 d . . . . .
I11 I 0.54885(10) 0.18853(6) -0.05180(5) 0.0345(3) Uani 1 1 d . . . . .
I12 I 0.63178(10) 0.37169(6) -0.14612(5) 0.0360(3) Uani 1 1 d . . . . .
I13 I 0.38442(10) 0.43334(6) -0.14412(5) 0.0358(3) Uani 1 1 d . . . . .
I14 I 0.26821(9) 0.28725(6) -0.17587(5) 0.0324(3) Uani 1 1 d . . . . .
I15 I 0.51857(9) 0.22589(6) -0.17809(5) 0.0340(3) Uani 1 1 d . . . . .
I16 I 0.49108(12) 0.26452(8) 0.05308(5) 0.0502(4) Uani 1 1 d . . . . .
I17 I 0.76559(10) 0.24133(7) -0.10151(6) 0.0441(4) Uani 1 1 d . . . . .
I18 I 0.60091(13) 0.48341(7) -0.05980(6) 0.0547(5) Uani 1 1 d . . . . .
I19 I 0.16996(11) 0.38870(7) -0.09527(6) 0.0479(4) Uani 1 1 d . . . . .
I20 I 0.33116(11) 0.13589(6) -0.13504(6) 0.0469(4) Uani 1 1 d . . . . .
I21 I 0.42959(11) 0.35394(8) -0.24817(5) 0.0482(4) Uani 1 1 d . . . . .
Nd1 Nd -0.03500(8) 0.23180(5) 0.21254(4) 0.0301(3) Uani 1 1 d . . . . .
N1 N -0.0838(12) 0.1566(7) 0.2686(5) 0.032(4) Uani 1 1 d . . . . .
C1 C -0.1801(16) 0.1720(11) 0.2727(7) 0.045(6) Uani 1 1 d . . . . .
H1A H -0.1803 0.2090 0.2860 0.054 Uiso 1 1 calc R U . . .
H1B H -0.2048 0.1455 0.2920 0.054 Uiso 1 1 calc R U . . .
N2 N -0.2023(12) 0.1874(7) 0.1942(6) 0.033(4) Uani 1 1 d . . . . .
C2 C -0.2410(16) 0.1719(9) 0.2271(7) 0.035(5) Uani 1 1 d . . . . .
C3 C -0.3363(16) 0.1604(10) 0.2214(9) 0.047(6) Uani 1 1 d . . . . .
H3A H -0.3636 0.1503 0.2460 0.056 Uiso 1 1 calc R U . . .
C4 C -0.3904(17) 0.1640(12) 0.1796(9) 0.056(7) Uani 1 1 d . . . . .
H4A H -0.4553 0.1558 0.1747 0.067 Uiso 1 1 calc R U . . .
C5 C -0.3477(17) 0.1797(10) 0.1450(8) 0.043(6) Uani 1 1 d . . . . .
H5A H -0.3832 0.1822 0.1159 0.052 Uiso 1 1 calc R U . . .
C6 C -0.2556(14) 0.1916(8) 0.1525(7) 0.033(5) Uani 1 1 d . . . . .
N3 N -0.1173(12) 0.2286(7) 0.1292(5) 0.031(4) Uani 1 1 d . . . . .
C7 C -0.2072(16) 0.2075(9) 0.1166(7) 0.038(6) Uani 1 1 d . . . . .
C8 C -0.2480(15) 0.2029(9) 0.0725(7) 0.038(6) Uani 1 1 d . . . . .
H8A H -0.3094 0.1884 0.0646 0.046 Uiso 1 1 calc R U . . .
C9 C -0.2007(14) 0.2193(9) 0.0399(7) 0.035(5) Uani 1 1 d . . . . .
H9A H -0.2285 0.2157 0.0096 0.042 Uiso 1 1 calc R U . . .
C10 C -0.1131(15) 0.2409(10) 0.0519(7) 0.040(6) Uani 1 1 d . . . . .
H10A H -0.0801 0.2538 0.0300 0.048 Uiso 1 1 calc R U . . .
C11 C -0.0726(16) 0.2439(8) 0.0963(8) 0.036(5) Uani 1 1 d . . . . .
C12 C 0.0268(14) 0.2617(10) 0.1089(7) 0.037(5) Uani 1 1 d . . . . .
H12A H 0.0676 0.2300 0.1056 0.044 Uiso 1 1 calc R U . . .
H12B H 0.0389 0.2904 0.0879 0.044 Uiso 1 1 calc R U . . .
C13 C -0.0264(17) 0.1624(9) 0.3141(7) 0.038(5) Uani 1 1 d . . . . .
H13A H -0.0606 0.1451 0.3355 0.046 Uiso 1 1 calc R U . . .
H13B H 0.0328 0.1420 0.3154 0.046 Uiso 1 1 calc R U . . .
N5 N 0.0127(12) 0.2562(7) 0.2980(6) 0.032(4) Uani 1 1 d . . . . .
C14 C -0.0038(14) 0.2196(9) 0.3283(6) 0.030(5) Uani 1 1 d . . . . .
C15 C 0.0119(16) 0.2332(10) 0.3732(7) 0.038(5) Uani 1 1 d . . . . .
H15A H 0.0013 0.2066 0.3943 0.046 Uiso 1 1 calc R U . . .
C16 C 0.0425(15) 0.2846(11) 0.3868(7) 0.043(6) Uani 1 1 d . . . . .
H16A H 0.0531 0.2943 0.4172 0.051 Uiso 1 1 calc R U . . .
C17 C 0.0582(15) 0.3230(10) 0.3544(7) 0.037(6) Uani 1 1 d . . . . .
H17A H 0.0785 0.3592 0.3626 0.045 Uiso 1 1 calc R U . . .
C18 C 0.0432(15) 0.3069(9) 0.3103(7) 0.035(5) Uani 1 1 d . . . . .
N6 N 0.0343(12) 0.3290(7) 0.2343(5) 0.030(4) Uani 1 1 d . . . . .
C19 C 0.0597(13) 0.3466(8) 0.2758(7) 0.028(5) Uani 1 1 d . . . . .
C20 C 0.0939(15) 0.3992(8) 0.2860(8) 0.037(5) Uani 1 1 d . . . . .
H20A H 0.1106 0.4106 0.3159 0.044 Uiso 1 1 calc R U . . .
C21 C 0.1033(15) 0.4343(9) 0.2528(8) 0.039(6) Uani 1 1 d . . . . .
H21A H 0.1277 0.4702 0.2593 0.047 Uiso 1 1 calc R U . . .
C22 C 0.0762(17) 0.4167(9) 0.2082(8) 0.044(6) Uani 1 1 d . . . . .
H22A H 0.0809 0.4405 0.1843 0.053 Uiso 1 1 calc R U . . .
C23 C 0.0421(14) 0.3628(10) 0.2009(7) 0.034(5) Uani 1 1 d . . . . .
C24 C 0.0146(15) 0.3402(9) 0.1559(7) 0.033(5) Uani 1 1 d . . . . .
H24A H 0.0384 0.3642 0.1346 0.040 Uiso 1 1 calc R U . . .
H24B H -0.0544 0.3390 0.1478 0.040 Uiso 1 1 calc R U . . .
C25 C -0.0812(17) 0.0983(9) 0.2561(8) 0.044(6) Uani 1 1 d . . . . .
H25A H -0.1042 0.0754 0.2785 0.053 Uiso 1 1 calc R U . . .
H25B H -0.1231 0.0924 0.2273 0.053 Uiso 1 1 calc R U . . .
N7 N 0.0545(13) 0.1078(7) 0.2230(6) 0.038(5) Uani 1 1 d . . . . .
O1 O 0.0014(10) 0.1395(5) 0.1930(5) 0.035(4) Uani 1 1 d . . . . .
C26 C 0.0130(16) 0.0814(9) 0.2530(7) 0.035(5) Uani 1 1 d . . . . .
C27 C 0.0678(17) 0.0424(9) 0.2819(7) 0.042(6) Uani 1 1 d . . . . .
H27A H 0.0405 0.0225 0.3028 0.050 Uiso 1 1 calc R U . . .
C28 C 0.1570(19) 0.0345(10) 0.2791(8) 0.047(6) Uani 1 1 d . . . . .
H28A H 0.1917 0.0069 0.2968 0.057 Uiso 1 1 calc R U . . .
C29 C 0.1996(17) 0.0651(10) 0.2515(8) 0.046(7) Uani 1 1 d . . . . .
H29A H 0.2646 0.0606 0.2519 0.055 Uiso 1 1 calc R U . . .
C30 C 0.1473(17) 0.1035(9) 0.2223(7) 0.038(6) Uani 1 1 d . . . . .
N8 N 0.1721(12) 0.1944(8) 0.1956(6) 0.037(5) Uani 1 1 d . . . . .
O2 O 0.1281(10) 0.2123(6) 0.2274(4) 0.034(3) Uani 1 1 d . . . . .
C31 C 0.1866(15) 0.1385(9) 0.1925(7) 0.036(5) Uani 1 1 d . . . . .
C32 C 0.2417(18) 0.1200(10) 0.1639(8) 0.046(6) Uani 1 1 d . . . . .
H32A H 0.2555 0.0820 0.1626 0.055 Uiso 1 1 calc R U . . .
C33 C 0.2764(16) 0.1560(11) 0.1376(9) 0.047(7) Uani 1 1 d . . . . .
H33A H 0.3163 0.1432 0.1185 0.056 Uiso 1 1 calc R U . . .
C34 C 0.2547(15) 0.2109(11) 0.1381(8) 0.047(6) Uani 1 1 d . . . . .
H34A H 0.2779 0.2358 0.1190 0.056 Uiso 1 1 calc R U . . .
C35 C 0.1986(14) 0.2296(9) 0.1667(7) 0.032(5) Uani 1 1 d . . . . .
C36 C 0.1589(16) 0.2866(10) 0.1664(8) 0.041(6) Uani 1 1 d . . . . .
H36A H 0.1837 0.3097 0.1447 0.050 Uiso 1 1 calc R U . . .
H36B H 0.1771 0.3036 0.1959 0.050 Uiso 1 1 calc R U . . .
N9 N 0.0535(12) 0.2834(7) 0.1540(6) 0.032(4) Uani 1 1 d . . . . .
O3 O -0.1556(12) 0.2961(8) 0.2193(8) 0.071(3) Uani 1 1 d . U . . .
S1 S -0.2292(5) 0.3309(4) 0.2312(3) 0.076(2) Uani 1 1 d . U . . .
C37 C -0.181(2) 0.3941(12) 0.2428(12) 0.075(3) Uani 1 1 d . U . . .
H37A H -0.1235 0.3906 0.2648 0.113 Uiso 1 1 calc R U . . .
H37B H -0.2254 0.4176 0.2545 0.113 Uiso 1 1 calc R U . . .
H37C H -0.1667 0.4104 0.2157 0.113 Uiso 1 1 calc R U . . .
C38A C -0.260(4) 0.305(3) 0.270(2) 0.075(4) Uani 0.49(5) 1 d . U P A 1
H38A H -0.3098 0.3277 0.2782 0.113 Uiso 0.49(5) 1 calc R U P A 1
H38B H -0.2845 0.2684 0.2615 0.113 Uiso 0.49(5) 1 calc R U P A 1
H38C H -0.2075 0.3028 0.2942 0.113 Uiso 0.49(5) 1 calc R U P A 1
C38B C -0.220(4) 0.325(3) 0.296(2) 0.075(4) Uani 0.51(5) 1 d . U P A 2
H38D H -0.2680 0.3484 0.3055 0.112 Uiso 0.51(5) 1 calc R U P A 2
H38E H -0.2283 0.2872 0.3045 0.112 Uiso 0.51(5) 1 calc R U P A 2
H38F H -0.1578 0.3382 0.3110 0.112 Uiso 0.51(5) 1 calc R U P A 2
O4 O -0.396(2) 0.0995(14) -0.2251(9) 0.133(12) Uani 1 1 d . . . . .
S2 S -0.4309(6) 0.0693(4) -0.1870(4) 0.095(3) Uani 1 1 d . . . . .
C39 C -0.347(2) 0.0841(13) -0.1392(10) 0.066(8) Uani 1 1 d . . . . .
H39A H -0.3566 0.1215 -0.1292 0.099 Uiso 1 1 calc R U . . .
H39B H -0.2841 0.0810 -0.1461 0.099 Uiso 1 1 calc R U . . .
H39C H -0.3534 0.0579 -0.1158 0.099 Uiso 1 1 calc R U . . .
C40 C -0.385(2) 0.0127(16) -0.1951(10) 0.083(12) Uani 1 1 d . . . . .
H40A H -0.3299 0.0066 -0.1720 0.124 Uiso 1 1 calc R U . . .
H40B H -0.3666 0.0131 -0.2241 0.124 Uiso 1 1 calc R U . . .
H40C H -0.4303 -0.0169 -0.1941 0.124 Uiso 1 1 calc R U . . .
O5 O 0.4288(12) 0.0753(9) 0.1116(6) 0.061(5) Uani 1 1 d . . . . .
S3 S 0.4958(4) 0.0744(3) 0.0804(2) 0.0485(16) Uani 1 1 d . . . . .
C41 C 0.5138(17) 0.0035(10) 0.0708(9) 0.046(6) Uani 1 1 d . . . . .
H41A H 0.5436 -0.0141 0.0985 0.068 Uiso 1 1 calc R U . . .
H41B H 0.5542 -0.0004 0.0488 0.068 Uiso 1 1 calc R U . . .
H41C H 0.4535 -0.0142 0.0598 0.068 Uiso 1 1 calc R U . . .
C42 C 0.4319(19) 0.0911(11) 0.0279(9) 0.055(7) Uani 1 1 d . . . . .
H42A H 0.3821 0.0640 0.0193 0.082 Uiso 1 1 calc R U . . .
H42B H 0.4736 0.0909 0.0063 0.082 Uiso 1 1 calc R U . . .
H42C H 0.4044 0.1277 0.0288 0.082 Uiso 1 1 calc R U . . .
O6 O -0.176(2) 0.4314(12) 0.1392(9) 0.119(5) Uani 1 1 d . U . . .
S4 S -0.2715(10) 0.4257(5) 0.1193(4) 0.115(4) Uani 1 1 d . U . . .
C43 C -0.288(3) 0.4550(18) 0.0682(13) 0.116(5) Uani 1 1 d . U . . .
H43A H -0.2792 0.4949 0.0712 0.174 Uiso 1 1 calc R U . . .
H43B H -0.3520 0.4474 0.0527 0.174 Uiso 1 1 calc R U . . .
H43C H -0.2434 0.4398 0.0514 0.174 Uiso 1 1 calc R U . . .
C44 C -0.263(3) 0.3605(17) 0.1007(13) 0.117(5) Uani 1 1 d . U . . .
H44A H -0.2293 0.3377 0.1246 0.175 Uiso 1 1 calc R U . . .
H44B H -0.2298 0.3608 0.0759 0.175 Uiso 1 1 calc R U . . .
H44C H -0.3262 0.3455 0.0909 0.175 Uiso 1 1 calc R U . . .
O7 O 0.329(3) 0.145(3) -0.347(2) 0.199(13) Uani 0.78(3) 1 d . U P . .
S5 S 0.4154(15) 0.1415(14) -0.3104(9) 0.198(13) Uani 0.78(3) 1 d . U P . .
C45 C 0.483(5) 0.101(4) -0.337(3) 0.198(13) Uani 0.78(3) 1 d . U P . .
H45A H 0.4479 0.0681 -0.3481 0.298 Uiso 0.78(3) 1 calc R U P . .
H45B H 0.5399 0.0911 -0.3167 0.298 Uiso 0.78(3) 1 calc R U P . .
H45C H 0.4989 0.1218 -0.3621 0.298 Uiso 0.78(3) 1 calc R U P . .
C46 C 0.495(5) 0.197(4) -0.307(3) 0.199(13) Uani 0.78(3) 1 d . U P . .
H46A H 0.5478 0.1908 -0.2831 0.238 Uiso 0.78(3) 1 calc R U P . .
H46B H 0.5183 0.1997 -0.3353 0.238 Uiso 0.78(3) 1 calc R U P . .
H46C H 0.4634 0.2313 -0.3024 0.238 Uiso 0.78(3) 1 calc R U P . .
C47 C 0.311(3) -0.0059(18) -0.2861(14) 0.098(10) Uani 0.79(3) 1 d D U P . .
H47A H 0.3606 0.0051 -0.3017 0.117 Uiso 0.79(3) 1 calc R U P . .
H47B H 0.2854 -0.0415 -0.2974 0.117 Uiso 0.79(3) 1 calc R U P . .
H47C H 0.2607 0.0217 -0.2911 0.117 Uiso 0.79(3) 1 calc R U P . .
C48 C 0.347(3) -0.0102(19) -0.2396(14) 0.097(10) Uani 0.79(3) 1 d D U P . .
H48A H 0.3732 0.0256 -0.2279 0.117 Uiso 0.79(3) 1 calc R U P . .
H48B H 0.3980 -0.0379 -0.2342 0.117 Uiso 0.79(3) 1 calc R U P . .
O8 O 0.2702(16) -0.0267(9) -0.2178(10) 0.066(8) Uani 0.79(3) 1 d . . P . .
C49 C 0.300(3) -0.0244(19) -0.1698(18) 0.097(10) Uani 0.79(3) 1 d . U P . .
H49A H 0.3547 -0.0483 -0.1606 0.117 Uiso 0.79(3) 1 calc R U P . .
H49B H 0.3179 0.0137 -0.1607 0.117 Uiso 0.79(3) 1 calc R U P . .
C50 C 0.226(3) -0.0417(18) -0.1485(18) 0.097(10) Uani 0.79(3) 1 d . U P . .
H50C H 0.2467 -0.0399 -0.1164 0.116 Uiso 0.79(3) 1 calc R U P . .
H50B H 0.1717 -0.0176 -0.1572 0.116 Uiso 0.79(3) 1 calc R U P . .
H50A H 0.2085 -0.0796 -0.1571 0.116 Uiso 0.79(3) 1 calc R U P . .
C51 C -0.126(3) 0.3928(19) -0.0596(15) 0.078(7) Uani 0.72(3) 1 d D U P . .
H51A H -0.1538 0.3737 -0.0869 0.093 Uiso 0.72(3) 1 calc R U P . .
H51B H -0.1753 0.4006 -0.0424 0.093 Uiso 0.72(3) 1 calc R U P . .
H51C H -0.0982 0.4274 -0.0668 0.093 Uiso 0.72(3) 1 calc R U P . .
C52 C -0.055(3) 0.3582(17) -0.0336(13) 0.082(7) Uani 0.72(3) 1 d D U P . .
H52A H -0.0036 0.3502 -0.0498 0.098 Uiso 0.72(3) 1 calc R U P . .
H52B H -0.0815 0.3232 -0.0253 0.098 Uiso 0.72(3) 1 calc R U P . .
C53 C -0.023(2) 0.3929(19) 0.0051(14) 0.081(7) Uani 0.72(3) 1 d D U P . .
H53A H -0.0536 0.3823 0.0299 0.097 Uiso 0.72(3) 1 calc R U P . .
H53B H -0.0359 0.4321 -0.0020 0.097 Uiso 0.72(3) 1 calc R U P . .
C54 C 0.079(2) 0.383(2) 0.0164(14) 0.080(7) Uani 0.72(3) 1 d D U P . .
H54A H 0.0830 0.3424 0.0153 0.095 Uiso 0.72(3) 1 calc R U P . .
H54B H 0.1010 0.3959 -0.0104 0.095 Uiso 0.72(3) 1 calc R U P . .
C55 C 0.157(3) 0.3973(17) 0.0519(14) 0.079(7) Uani 0.72(3) 1 d D U P . .
H55A H 0.1878 0.4320 0.0458 0.095 Uiso 0.72(3) 1 calc R U P . .
H55B H 0.1378 0.3995 0.0810 0.095 Uiso 0.72(3) 1 calc R U P . .
C56 C 0.216(3) 0.3493(17) 0.0485(17) 0.081(7) Uani 0.72(3) 1 d D U P . .
H56A H 0.2739 0.3521 0.0707 0.098 Uiso 0.72(3) 1 calc R U P . .
H56C H 0.1827 0.3157 0.0537 0.098 Uiso 0.72(3) 1 calc R U P . .
H56B H 0.2321 0.3479 0.0190 0.098 Uiso 0.72(3) 1 calc R U P . .
O10 O -0.038(5) 0.034(3) -0.404(2) 0.14(3) Uani 0.52(8) 1 d . U P . .
H57 H -0.0171 -0.0050 -0.4027 0.170 Uiso 0.5191 1 d . U P . .
H58 H 0.0170 0.0570 -0.4027 0.170 Uiso 0.5191 1 d . U P . .
O11 O -0.098(3) 0.0361(18) 0.3596(15) 0.185(16) Uani 1 1 d . U . . .
H59 H -0.1403 0.0340 0.3749 0.185 Uiso 1 1 d . U . . .
H60 H -0.0466 0.0188 0.3589 0.185 Uiso 1 1 d . 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 2.6653(10) 3 ?
W1 W2 2.6665(11) . ?
W1 W3 2.6671(10) . ?
W1 W3 2.6684(11) 3 ?
W1 I1 2.7911(14) 3 ?
W1 I2 2.7922(15) 3 ?
W1 I4 2.7927(15) . ?
W1 I3 2.8087(14) . ?
W1 I5 2.8304(15) . ?
W2 W3 2.6609(11) . ?
W2 W1 2.6652(10) 3 ?
W2 W3 2.6754(11) 3 ?
W2 I1 2.7813(14) 3 ?
W2 I4 2.7892(14) . ?
W2 I3 2.7967(14) 3 ?
W2 I2 2.8023(14) . ?
W2 I6 2.8241(15) . ?
W3 W1 2.6684(11) 3 ?
W3 W2 2.6754(11) 3 ?
W3 I1 2.7863(14) . ?
W3 I4 2.7926(13) . ?
W3 I3 2.7957(15) . ?
W3 I2 2.7958(15) . ?
W3 I7 2.8396(15) . ?
I1 W2 2.7812(14) 3 ?
I1 W1 2.7910(14) 3 ?
I2 W1 2.7921(15) 3 ?
I3 W2 2.7968(14) 3 ?
W4 W8 2.6574(12) . ?
W4 W7 2.6613(11) . ?
W4 W6 2.6718(13) . ?
W4 W5 2.6759(13) . ?
W4 I9 2.7895(17) . ?
W4 I8 2.7917(17) . ?
W4 I11 2.7973(17) . ?
W4 I10 2.7980(17) . ?
W4 I16 2.8449(19) . ?
W5 W9 2.6613(11) . ?
W5 W6 2.6626(13) . ?
W5 W8 2.6748(12) . ?
W5 I11 2.7869(17) . ?
W5 I8 2.7903(17) . ?
W5 I12 2.7905(17) . ?
W5 I15 2.7925(17) . ?
W5 I17 2.8295(17) . ?
W6 W7 2.6659(12) . ?
W6 W9 2.6678(12) . ?
W6 I9 2.7773(18) . ?
W6 I13 2.7838(16) . ?
W6 I12 2.7850(18) . ?
W6 I8 2.7926(16) . ?
W6 I18 2.8206(19) . ?
W7 W9 2.6600(13) . ?
W7 W8 2.6714(13) . ?
W7 I10 2.7892(17) . ?
W7 I9 2.7966(17) . ?
W7 I14 2.7968(16) . ?
W7 I13 2.8088(17) . ?
W7 I19 2.8231(18) . ?
W8 W9 2.6677(13) . ?
W8 I10 2.7805(18) . ?
W8 I15 2.7940(18) . ?
W8 I14 2.7955(15) . ?
W8 I11 2.8011(15) . ?
W8 I20 2.8369(18) . ?
W9 I15 2.7927(17) . ?
W9 I13 2.7933(17) . ?
W9 I12 2.7962(17) . ?
W9 I14 2.8005(16) . ?
W9 I21 2.8009(18) . ?
Nd1 O2 2.382(15) . ?
Nd1 O3 2.390(18) . ?
Nd1 O1 2.411(13) . ?
Nd1 N6 2.611(17) . ?
Nd1 N3 2.625(16) . ?
Nd1 N2 2.630(17) . ?
Nd1 N5 2.662(17) . ?
Nd1 N1 2.700(16) . ?
Nd1 N9 2.710(19) . ?
N1 C25 1.47(3) . ?
N1 C1 1.48(3) . ?
N1 C13 1.50(3) . ?
C1 C2 1.51(3) . ?
N2 C2 1.30(3) . ?
N2 C6 1.38(2) . ?
C2 C3 1.39(3) . ?
C3 C4 1.38(3) . ?
C4 C5 1.38(4) . ?
C5 C6 1.35(3) . ?
C6 C7 1.47(3) . ?
N3 C11 1.35(3) . ?
N3 C7 1.39(3) . ?
C7 C8 1.38(3) . ?
C8 C9 1.38(3) . ?
C9 C10 1.37(3) . ?
C10 C11 1.39(3) . ?
C11 C12 1.49(3) . ?
C12 N9 1.47(3) . ?
C13 C14 1.48(3) . ?
N5 C18 1.34(3) . ?
N5 C14 1.34(3) . ?
C14 C15 1.40(3) . ?
C15 C16 1.37(3) . ?
C16 C17 1.42(3) . ?
C17 C18 1.39(3) . ?
C18 C19 1.49(3) . ?
N6 C19 1.33(3) . ?
N6 C23 1.34(3) . ?
C19 C20 1.39(3) . ?
C20 C21 1.36(3) . ?
C21 C22 1.42(3) . ?
C22 C23 1.41(3) . ?
C23 C24 1.47(3) . ?
C24 N9 1.50(3) . ?
C25 C26 1.45(3) . ?
N7 O1 1.33(2) . ?
N7 C26 1.35(3) . ?
N7 C30 1.36(3) . ?
C26 C27 1.44(3) . ?
C27 C28 1.33(4) . ?
C28 C29 1.36(4) . ?
C29 C30 1.42(3) . ?
C30 C31 1.45(3) . ?
N8 O2 1.34(2) . ?
N8 C35 1.34(3) . ?
N8 C31 1.38(3) . ?
C31 C32 1.37(3) . ?
C32 C33 1.35(4) . ?
C33 C34 1.37(4) . ?
C34 C35 1.39(3) . ?
C35 C36 1.50(3) . ?
C36 N9 1.51(3) . ?
O3 S1 1.464(19) . ?
S1 C38A 1.48(8) . ?
S1 C37 1.70(3) . ?
S1 C38B 1.99(7) . ?
O4 S2 1.55(3) . ?
S2 C40 1.57(3) . ?
S2 C39 1.77(3) . ?
O5 S3 1.493(19) . ?
S3 C42 1.76(3) . ?
S3 C41 1.78(2) . ?
O6 S4 1.42(3) . ?
S4 C44 1.70(4) . ?
S4 C43 1.70(4) . ?
O7 S5 1.52(6) . ?
S5 C45 1.70(7) . ?
S5 C46 1.77(9) . ?
C47 C48 1.44(2) . ?
C48 O8 1.47(5) . ?
O8 C49 1.46(6) . ?
C49 C50 1.42(7) . ?
C51 C52 1.46(2) . ?
C52 C53 1.47(2) . ?
C53 C54 1.476(19) . ?
C54 C55 1.47(2) . ?
C55 C56 1.47(2) . ?

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 90.01(3) 3 . ?
W2 W1 W3 60.23(3) 3 . ?
W2 W1 W3 59.85(3) . . ?
W2 W1 W3 59.85(3) 3 3 ?
W2 W1 W3 60.20(3) . 3 ?
W3 W1 W3 90.10(3) . 3 ?
W2 W1 I1 121.17(4) 3 3 ?
W2 W1 I1 61.23(3) . 3 ?
W3 W1 I1 121.07(4) . 3 ?
W3 W1 I1 61.32(3) 3 3 ?
W2 W1 I2 61.74(3) 3 3 ?
W2 W1 I2 121.72(4) . 3 ?
W3 W1 I2 121.96(4) . 3 ?
W3 W1 I2 61.54(4) 3 3 ?
I1 W1 I2 89.88(4) 3 3 ?
W2 W1 I4 121.69(4) 3 . ?
W2 W1 I4 61.40(3) . . ?
W3 W1 I4 61.47(3) . . ?
W3 W1 I4 121.58(4) 3 . ?
I1 W1 I4 89.74(4) 3 . ?
I2 W1 I4 175.98(4) 3 . ?
W2 W1 I3 61.38(3) 3 . ?
W2 W1 I3 121.18(4) . . ?
W3 W1 I3 61.34(3) . . ?
W3 W1 I3 121.23(4) 3 . ?
I1 W1 I3 176.96(4) 3 . ?
I2 W1 I3 90.13(4) 3 . ?
I4 W1 I3 90.03(4) . . ?
W2 W1 I5 135.41(4) 3 . ?
W2 W1 I5 134.56(4) . . ?
W3 W1 I5 135.95(4) . . ?
W3 W1 I5 133.95(4) 3 . ?
I1 W1 I5 87.52(4) 3 . ?
I2 W1 I5 87.46(4) 3 . ?
I4 W1 I5 88.52(4) . . ?
I3 W1 I5 89.44(4) . . ?
W3 W2 W1 60.13(3) . 3 ?
W3 W2 W1 60.08(3) . . ?
W1 W2 W1 89.98(3) 3 . ?
W3 W2 W3 90.08(3) . 3 ?
W1 W2 W3 59.92(3) 3 3 ?
W1 W2 W3 59.94(3) . 3 ?
W3 W2 I1 121.67(4) . 3 ?
W1 W2 I1 121.27(4) 3 3 ?
W1 W2 I1 61.60(4) . 3 ?
W3 W2 I1 61.37(3) 3 3 ?
W3 W2 I4 61.59(3) . . ?
W1 W2 I4 121.72(4) 3 . ?
W1 W2 I4 61.53(4) . . ?
W3 W2 I4 121.45(4) 3 . ?
I1 W2 I4 90.02(4) 3 . ?
W3 W2 I3 121.96(4) . 3 ?
W1 W2 I3 61.84(3) 3 3 ?
W1 W2 I3 121.31(4) . 3 ?
W3 W2 I3 61.40(4) 3 3 ?
I1 W2 I3 89.24(4) 3 3 ?
I4 W2 I3 176.03(4) . 3 ?
W3 W2 I2 61.50(3) . . ?
W1 W2 I2 61.36(3) 3 . ?
W1 W2 I2 121.58(4) . . ?
W3 W2 I2 121.27(4) 3 . ?
I1 W2 I2 176.42(5) 3 . ?
I4 W2 I2 90.33(4) . . ?
I3 W2 I2 90.17(4) 3 . ?
W3 W2 I6 134.98(4) . . ?
W1 W2 I6 135.73(4) 3 . ?
W1 W2 I6 134.29(4) . . ?
W3 W2 I6 134.93(4) 3 . ?
I1 W2 I6 87.60(4) 3 . ?
I4 W2 I6 87.63(4) . . ?
I3 W2 I6 88.44(4) 3 . ?
I2 W2 I6 88.85(4) . . ?
W2 W3 W1 60.06(3) . . ?
W2 W3 W1 60.01(3) . 3 ?
W1 W3 W1 89.90(3) . 3 ?
W2 W3 W2 89.92(3) . 3 ?
W1 W3 W2 59.85(3) . 3 ?
W1 W3 W2 59.86(3) 3 3 ?
W2 W3 I1 121.51(4) . . ?
W1 W3 I1 121.02(4) . . ?
W1 W3 I1 61.51(3) 3 . ?
W2 W3 I1 61.18(3) 3 . ?
W2 W3 I4 61.46(3) . . ?
W1 W3 I4 61.48(3) . . ?
W1 W3 I4 121.47(4) 3 . ?
W2 W3 I4 121.32(4) 3 . ?
I1 W3 I4 176.62(4) . . ?
W2 W3 I3 121.88(4) . . ?
W1 W3 I3 61.83(3) . . ?
W1 W3 I3 121.28(4) 3 . ?
W2 W3 I3 61.44(3) 3 . ?
I1 W3 I3 89.17(4) . . ?
I4 W3 I3 90.30(4) . . ?
W2 W3 I2 61.74(3) . . ?
W1 W3 I2 121.80(4) . . ?
W1 W3 I2 61.41(3) 3 . ?
W2 W3 I2 121.25(4) 3 . ?
I1 W3 I2 89.91(4) . . ?
I4 W3 I2 90.39(4) . . ?
I3 W3 I2 176.05(4) . . ?
W2 W3 I7 134.86(4) . . ?
W1 W3 I7 134.79(4) . . ?
W1 W3 I7 135.31(4) 3 . ?
W2 W3 I7 135.22(4) 3 . ?
I1 W3 I7 88.65(4) . . ?
I4 W3 I7 87.99(4) . . ?
I3 W3 I7 87.93(4) . . ?
I2 W3 I7 88.21(4) . . ?
W2 I1 W3 57.44(3) 3 . ?
W2 I1 W1 57.18(3) 3 3 ?
W3 I1 W1 57.17(3) . 3 ?
W1 I2 W3 57.05(3) 3 . ?
W1 I2 W2 56.90(3) 3 . ?
W3 I2 W2 56.76(3) . . ?
W3 I3 W2 57.16(3) . 3 ?
W3 I3 W1 56.84(3) . . ?
W2 I3 W1 56.78(3) 3 . ?
W2 I4 W3 56.94(3) . . ?
W2 I4 W1 57.07(3) . . ?
W3 I4 W1 57.05(3) . . ?
W8 W4 W7 60.30(3) . . ?
W8 W4 W6 90.24(4) . . ?
W7 W4 W6 59.98(3) . . ?
W8 W4 W5 60.20(3) . . ?
W7 W4 W5 89.93(4) . . ?
W6 W4 W5 59.72(3) . . ?
W8 W4 I9 121.98(4) . . ?
W7 W4 I9 61.68(4) . . ?
W6 W4 I9 61.09(4) . . ?
W5 W4 I9 120.79(5) . . ?
W8 W4 I8 121.51(5) . . ?
W7 W4 I8 121.41(5) . . ?
W6 W4 I8 61.43(4) . . ?
W5 W4 I8 61.33(4) . . ?
I9 W4 I8 89.33(5) . . ?
W8 W4 I11 61.73(4) . . ?
W7 W4 I11 122.03(5) . . ?
W6 W4 I11 120.87(5) . . ?
W5 W4 I11 61.17(4) . . ?
I9 W4 I11 176.21(5) . . ?
I8 W4 I11 89.04(5) . . ?
W8 W4 I10 61.22(4) . . ?
W7 W4 I10 61.39(4) . . ?
W6 W4 I10 121.36(4) . . ?
W5 W4 I10 121.42(5) . . ?
I9 W4 I10 90.62(5) . . ?
I8 W4 I10 176.61(6) . . ?
I11 W4 I10 90.80(5) . . ?
W8 W4 I16 133.92(5) . . ?
W7 W4 I16 133.50(5) . . ?
W6 W4 I16 135.80(5) . . ?
W5 W4 I16 136.56(5) . . ?
I9 W4 I16 87.84(5) . . ?
I8 W4 I16 89.83(5) . . ?
I11 W4 I16 88.73(5) . . ?
I10 W4 I16 86.78(5) . . ?
W9 W5 W6 60.15(3) . . ?
W9 W5 W8 59.99(3) . . ?
W6 W5 W8 90.07(4) . . ?
W9 W5 W4 89.72(4) . . ?
W6 W5 W4 60.06(3) . . ?
W8 W5 W4 59.56(3) . . ?
W9 W5 I11 121.65(4) . . ?
W6 W5 I11 121.60(5) . . ?
W8 W5 I11 61.67(4) . . ?
W4 W5 I11 61.56(4) . . ?
W9 W5 I8 121.70(5) . . ?
W6 W5 I8 61.56(4) . . ?
W8 W5 I8 120.92(5) . . ?
W4 W5 I8 61.38(4) . . ?
I11 W5 I8 89.28(5) . . ?
W9 W5 I12 61.66(4) . . ?
W6 W5 I12 61.37(4) . . ?
W8 W5 I12 121.65(4) . . ?
W4 W5 I12 121.43(5) . . ?
I11 W5 I12 176.14(5) . . ?
I8 W5 I12 90.31(5) . . ?
W9 W5 I15 61.55(4) . . ?
W6 W5 I15 121.68(4) . . ?
W8 W5 I15 61.42(4) . . ?
W4 W5 I15 120.97(5) . . ?
I11 W5 I15 89.82(5) . . ?
I8 W5 I15 176.49(5) . . ?
I12 W5 I15 90.36(5) . . ?
W9 W5 I17 134.12(5) . . ?
W6 W5 I17 133.06(5) . . ?
W8 W5 I17 136.86(5) . . ?
W4 W5 I17 136.12(5) . . ?
I11 W5 I17 89.88(5) . . ?
I8 W5 I17 87.70(5) . . ?
I12 W5 I17 86.26(5) . . ?
I15 W5 I17 88.90(5) . . ?
W5 W6 W7 90.12(4) . . ?
W5 W6 W9 59.90(3) . . ?
W7 W6 W9 59.83(3) . . ?
W5 W6 W4 60.21(3) . . ?
W7 W6 W4 59.81(3) . . ?
W9 W6 W4 89.67(4) . . ?
W5 W6 I9 121.74(5) . . ?
W7 W6 I9 61.79(4) . . ?
W9 W6 I9 121.61(5) . . ?
W4 W6 I9 61.55(4) . . ?
W5 W6 I13 121.46(5) . . ?
W7 W6 I13 62.00(4) . . ?
W9 W6 I13 61.60(4) . . ?
W4 W6 I13 121.81(5) . . ?
I9 W6 I13 90.52(5) . . ?
W5 W6 I12 61.58(4) . . ?
W7 W6 I12 121.46(5) . . ?
W9 W6 I12 61.66(4) . . ?
W4 W6 I12 121.79(5) . . ?
I9 W6 I12 175.97(5) . . ?
I13 W6 I12 89.27(5) . . ?
W5 W6 I8 61.47(4) . . ?
W7 W6 I8 121.20(5) . . ?
W9 W6 I8 121.37(5) . . ?
W4 W6 I8 61.40(4) . . ?
I9 W6 I8 89.56(5) . . ?
I13 W6 I8 176.22(6) . . ?
I12 W6 I8 90.38(5) . . ?
W5 W6 I18 134.66(5) . . ?
W7 W6 I18 135.22(5) . . ?
W9 W6 I18 135.09(6) . . ?
W4 W6 I18 135.24(6) . . ?
I9 W6 I18 88.18(6) . . ?
I13 W6 I18 87.92(6) . . ?
I12 W6 I18 87.79(6) . . ?
I8 W6 I18 88.31(6) . . ?
W9 W7 W4 90.06(4) . . ?
W9 W7 W6 60.12(3) . . ?
W4 W7 W6 60.20(3) . . ?
W9 W7 W8 60.05(3) . . ?
W4 W7 W8 59.78(3) . . ?
W6 W7 W8 90.07(4) . . ?
W9 W7 I10 121.20(5) . . ?
W4 W7 I10 61.72(4) . . ?
W6 W7 I10 121.92(4) . . ?
W8 W7 I10 61.18(4) . . ?
W9 W7 I9 121.18(5) . . ?
W4 W7 I9 61.41(4) . . ?
W6 W7 I9 61.06(4) . . ?
W8 W7 I9 121.19(4) . . ?
I10 W7 I9 90.65(5) . . ?
W9 W7 I14 61.70(4) . . ?
W4 W7 I14 121.20(5) . . ?
W6 W7 I14 121.81(5) . . ?
W8 W7 I14 61.44(4) . . ?
I10 W7 I14 89.02(5) . . ?
I9 W7 I14 176.63(5) . . ?
W9 W7 I13 61.36(4) . . ?
W4 W7 I13 121.25(5) . . ?
W6 W7 I13 61.06(4) . . ?
W8 W7 I13 121.41(5) . . ?
I10 W7 I13 176.59(5) . . ?
I9 W7 I13 89.61(5) . . ?
I14 W7 I13 90.52(5) . . ?
W9 W7 I19 134.50(5) . . ?
W4 W7 I19 135.37(5) . . ?
W6 W7 I19 132.71(5) . . ?
W8 W7 I19 137.22(5) . . ?
I10 W7 I19 89.97(5) . . ?
I9 W7 I19 87.27(5) . . ?
I14 W7 I19 89.38(5) . . ?
I13 W7 I19 86.64(5) . . ?
W4 W8 W9 89.98(4) . . ?
W4 W8 W7 59.92(3) . . ?
W9 W8 W7 59.76(3) . . ?
W4 W8 W5 60.24(3) . . ?
W9 W8 W5 59.75(3) . . ?
W7 W8 W5 89.74(4) . . ?
W4 W8 I10 61.88(4) . . ?
W9 W8 I10 121.24(5) . . ?
W7 W8 I10 61.50(4) . . ?
W5 W8 I10 122.12(5) . . ?
W4 W8 I15 121.59(5) . . ?
W9 W8 I15 61.45(4) . . ?
W7 W8 I15 121.20(5) . . ?
W5 W8 I15 61.36(4) . . ?
I10 W8 I15 176.16(5) . . ?
W4 W8 I14 121.39(5) . . ?
W9 W8 I14 61.62(4) . . ?
W7 W8 I14 61.49(4) . . ?
W5 W8 I14 121.36(5) . . ?
I10 W8 I14 89.22(5) . . ?
I15 W8 I14 89.98(5) . . ?
W4 W8 I11 61.59(4) . . ?
W9 W8 I11 120.87(5) . . ?
W7 W8 I11 121.51(5) . . ?
W5 W8 I11 61.14(4) . . ?
I10 W8 I11 91.09(5) . . ?
I15 W8 I11 89.49(5) . . ?
I14 W8 I11 176.61(5) . . ?
W4 W8 I20 134.44(5) . . ?
W9 W8 I20 135.57(5) . . ?
W7 W8 I20 135.81(5) . . ?
W5 W8 I20 134.44(5) . . ?
I10 W8 I20 88.08(5) . . ?
I15 W8 I20 88.15(5) . . ?
I14 W8 I20 88.94(5) . . ?
I11 W8 I20 87.69(5) . . ?
W7 W9 W5 90.28(4) . . ?
W7 W9 W8 60.19(3) . . ?
W5 W9 W8 60.25(3) . . ?
W7 W9 W6 60.05(3) . . ?
W5 W9 W6 59.95(3) . . ?
W8 W9 W6 90.11(4) . . ?
W7 W9 I15 121.68(5) . . ?
W5 W9 I15 61.54(4) . . ?
W8 W9 I15 61.50(4) . . ?
W6 W9 I15 121.48(4) . . ?
W7 W9 I13 61.95(4) . . ?
W5 W9 I13 121.16(5) . . ?
W8 W9 I13 122.13(5) . . ?
W6 W9 I13 61.24(4) . . ?
I15 W9 I13 176.03(6) . . ?
W7 W9 I12 121.26(5) . . ?
W5 W9 I12 61.44(4) . . ?
W8 W9 I12 121.69(4) . . ?
W6 W9 I12 61.24(4) . . ?
I15 W9 I12 90.24(5) . . ?
I13 W9 I12 88.86(5) . . ?
W7 W9 I14 61.55(4) . . ?
W5 W9 I14 121.68(5) . . ?
W8 W9 I14 61.43(4) . . ?
W6 W9 I14 121.60(5) . . ?
I15 W9 I14 89.90(5) . . ?
I13 W9 I14 90.76(5) . . ?
I12 W9 I14 176.34(5) . . ?
W7 W9 I21 134.84(5) . . ?
W5 W9 I21 134.88(5) . . ?
W8 W9 I21 134.28(5) . . ?
W6 W9 I21 135.62(5) . . ?
I15 W9 I21 87.70(5) . . ?
I13 W9 I21 88.42(5) . . ?
I12 W9 I21 88.69(5) . . ?
I14 W9 I21 87.66(5) . . ?
W5 I8 W4 57.29(4) . . ?
W5 I8 W6 56.97(4) . . ?
W4 I8 W6 57.17(4) . . ?
W6 I9 W4 57.36(4) . . ?
W6 I9 W7 57.15(4) . . ?
W4 I9 W7 56.90(4) . . ?
W8 I10 W7 57.32(4) . . ?
W8 I10 W4 56.90(4) . . ?
W7 I10 W4 56.89(4) . . ?
W5 I11 W4 57.26(4) . . ?
W5 I11 W8 57.20(4) . . ?
W4 I11 W8 56.67(4) . . ?
W6 I12 W5 57.05(4) . . ?
W6 I12 W9 57.11(4) . . ?
W5 I12 W9 56.90(4) . . ?
W6 I13 W9 57.16(4) . . ?
W6 I13 W7 56.94(4) . . ?
W9 I13 W7 56.70(4) . . ?
W8 I14 W7 57.07(4) . . ?
W8 I14 W9 56.94(3) . . ?
W7 I14 W9 56.75(4) . . ?
W5 I15 W9 56.91(4) . . ?
W5 I15 W8 57.21(4) . . ?
W9 I15 W8 57.05(4) . . ?
O2 Nd1 O3 146.7(6) . . ?
O2 Nd1 O1 66.7(5) . . ?
O3 Nd1 O1 146.2(6) . . ?
O2 Nd1 N6 78.9(5) . . ?
O3 Nd1 N6 68.8(6) . . ?
O1 Nd1 N6 144.8(5) . . ?
O2 Nd1 N3 116.2(5) . . ?
O3 Nd1 N3 84.0(7) . . ?
O1 Nd1 N3 79.1(5) . . ?
N6 Nd1 N3 111.3(5) . . ?
O2 Nd1 N2 144.2(5) . . ?
O3 Nd1 N2 67.8(6) . . ?
O1 Nd1 N2 78.5(5) . . ?
N6 Nd1 N2 136.6(5) . . ?
N3 Nd1 N2 62.6(6) . . ?
O2 Nd1 N5 77.6(5) . . ?
O3 Nd1 N5 80.1(6) . . ?
O1 Nd1 N5 115.2(5) . . ?
N6 Nd1 N5 61.7(5) . . ?
N3 Nd1 N5 164.1(5) . . ?
N2 Nd1 N5 111.5(5) . . ?
O2 Nd1 N1 96.5(5) . . ?
O3 Nd1 N1 95.9(7) . . ?
O1 Nd1 N1 67.9(6) . . ?
N6 Nd1 N1 125.8(5) . . ?
N3 Nd1 N1 118.6(5) . . ?
N2 Nd1 N1 61.1(5) . . ?
N5 Nd1 N1 64.6(5) . . ?
O2 Nd1 N9 68.9(5) . . ?
O3 Nd1 N9 101.7(7) . . ?
O1 Nd1 N9 96.5(5) . . ?
N6 Nd1 N9 62.7(5) . . ?
N3 Nd1 N9 63.3(5) . . ?
N2 Nd1 N9 125.7(5) . . ?
N5 Nd1 N9 119.0(5) . . ?
N1 Nd1 N9 162.4(5) . . ?
C25 N1 C1 109.7(17) . . ?
C25 N1 C13 107.3(16) . . ?
C1 N1 C13 105.7(17) . . ?
C25 N1 Nd1 117.6(14) . . ?
C1 N1 Nd1 104.4(12) . . ?
C13 N1 Nd1 111.5(12) . . ?
N1 C1 C2 108.9(19) . . ?
C2 N2 C6 119.8(19) . . ?
C2 N2 Nd1 117.9(13) . . ?
C6 N2 Nd1 120.7(14) . . ?
N2 C2 C3 122(2) . . ?
N2 C2 C1 117.2(19) . . ?
C3 C2 C1 121(2) . . ?
C4 C3 C2 119(2) . . ?
C5 C4 C3 118(2) . . ?
C6 C5 C4 120(2) . . ?
C5 C6 N2 121(2) . . ?
C5 C6 C7 121.9(19) . . ?
N2 C6 C7 117.1(19) . . ?
C11 N3 C7 116.8(17) . . ?
C11 N3 Nd1 121.9(13) . . ?
C7 N3 Nd1 121.2(14) . . ?
C8 C7 N3 121(2) . . ?
C8 C7 C6 123(2) . . ?
N3 C7 C6 116.4(17) . . ?
C9 C8 C7 121(2) . . ?
C10 C9 C8 119(2) . . ?
C9 C10 C11 119(2) . . ?
N3 C11 C10 123(2) . . ?
N3 C11 C12 117.7(19) . . ?
C10 C11 C12 119(2) . . ?
N9 C12 C11 115.1(19) . . ?
C14 C13 N1 114.8(17) . . ?
C18 N5 C14 120.4(18) . . ?
C18 N5 Nd1 119.8(14) . . ?
C14 N5 Nd1 119.4(13) . . ?
N5 C14 C15 121(2) . . ?
N5 C14 C13 118.7(18) . . ?
C15 C14 C13 120(2) . . ?
C16 C15 C14 120(2) . . ?
C15 C16 C17 118(2) . . ?
C18 C17 C16 119(2) . . ?
N5 C18 C17 121(2) . . ?
N5 C18 C19 118.9(19) . . ?
C17 C18 C19 120(2) . . ?
C19 N6 C23 119.5(19) . . ?
C19 N6 Nd1 124.2(14) . . ?
C23 N6 Nd1 116.3(13) . . ?
N6 C19 C20 122(2) . . ?
N6 C19 C18 115.1(18) . . ?
C20 C19 C18 122(2) . . ?
C21 C20 C19 120(2) . . ?
C20 C21 C22 119(2) . . ?
C23 C22 C21 118(2) . . ?
N6 C23 C22 122(2) . . ?
N6 C23 C24 117(2) . . ?
C22 C23 C24 122(2) . . ?
C23 C24 N9 110.0(17) . . ?
C26 C25 N1 111.2(18) . . ?
O1 N7 C26 118.1(19) . . ?
O1 N7 C30 119(2) . . ?
C26 N7 C30 123.0(19) . . ?
N7 O1 Nd1 119.5(11) . . ?
N7 C26 C27 118(2) . . ?
N7 C26 C25 117.2(19) . . ?
C27 C26 C25 125(2) . . ?
C28 C27 C26 119(2) . . ?
C27 C28 C29 122(2) . . ?
C28 C29 C30 120(2) . . ?
N7 C30 C29 117(2) . . ?
N7 C30 C31 118.4(19) . . ?
C29 C30 C31 124(2) . . ?
O2 N8 C35 120.8(18) . . ?
O2 N8 C31 118.2(19) . . ?
C35 N8 C31 120.9(19) . . ?
N8 O2 Nd1 121.3(10) . . ?
C32 C31 N8 119(2) . . ?
C32 C31 C30 124(2) . . ?
N8 C31 C30 116.8(19) . . ?
C33 C32 C31 120(2) . . ?
C32 C33 C34 121(2) . . ?
C33 C34 C35 119(2) . . ?
N8 C35 C34 119(2) . . ?
N8 C35 C36 115.9(19) . . ?
C34 C35 C36 125(2) . . ?
C35 C36 N9 108.9(18) . . ?
C12 N9 C24 109.4(16) . . ?
C12 N9 C36 109.6(17) . . ?
C24 N9 C36 108.4(17) . . ?
C12 N9 Nd1 112.8(13) . . ?
C24 N9 Nd1 99.9(12) . . ?
C36 N9 Nd1 116.2(13) . . ?
S1 O3 Nd1 169.8(16) . . ?
O3 S1 C38A 108(3) . . ?
O3 S1 C37 106.5(13) . . ?
C38A S1 C37 113(3) . . ?
O3 S1 C38B 107(2) . . ?
C37 S1 C38B 84(2) . . ?
O4 S2 C40 95(2) . . ?
O4 S2 C39 105.1(16) . . ?
C40 S2 C39 93.6(16) . . ?
O5 S3 C42 106.9(12) . . ?
O5 S3 C41 104.8(12) . . ?
C42 S3 C41 98.2(13) . . ?
O6 S4 C44 96(2) . . ?
O6 S4 C43 109(2) . . ?
C44 S4 C43 95(2) . . ?
O7 S5 C45 98(4) . . ?
O7 S5 C46 116(4) . . ?
C45 S5 C46 92(4) . . ?
C47 C48 O8 108(4) . . ?
C49 O8 C48 110(3) . . ?
C50 C49 O8 110(4) . . ?
C51 C52 C53 102(4) . . ?
C52 C53 C54 105(3) . . ?
C55 C54 C53 138(4) . . ?
C56 C55 C54 98(3) . . ?

_refine_diff_density_max         3.746
_refine_diff_density_min         -2.281
_refine_diff_density_rms         0.412



####################################################################### 
# 
# 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_KK2[W6I14]
_audit_block_doi                 10.5517/ccdc.csd.cc230n4y
_database_code_depnum_ccdc_archive 'CCDC 1937039'
loop_
_audit_author_name
_audit_author_address
'Markus Stroebele'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2019-06-28 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C18 H36 K N2 O6), I14 W6, 2(C3 H6 O)'
_chemical_formula_sum            'C42 H84 I14 K2 N4 O14 W6'
_chemical_formula_weight         3826.97

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'
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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   16.2061(6)
_cell_length_b                   16.5636(6)
_cell_length_c                   17.6306(6)
_cell_angle_alpha                72.864(2)
_cell_angle_beta                 66.933(2)
_cell_angle_gamma                68.0170(10)
_cell_volume                     3976.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.88

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.196
_exptl_crystal_F_000             3400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    14.233
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5164
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59772
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.650
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14000
_reflns_number_gt                10925
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0130P)²+10.7785P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14000
_refine_ls_number_parameters     743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0430
_refine_ls_wR_factor_gt          0.0393
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.58027(2) 0.79420(2) 0.64993(2) 0.00982(5) Uani 1 1 d . . . . .
W2 W 0.44509(2) 0.74339(2) 0.78224(2) 0.00868(5) Uani 1 1 d . . . . .
W3 W 0.62374(2) 0.67554(2) 0.77876(2) 0.00953(5) Uani 1 1 d . . . . .
W4 W 0.67022(2) 0.62502(2) 0.63375(2) 0.01028(5) Uani 1 1 d . . . . .
W5 W 0.49155(2) 0.69434(2) 0.63636(2) 0.00873(5) Uani 1 1 d . . . . .
W6 W 0.53472(2) 0.57518(2) 0.76517(2) 0.00855(5) Uani 1 1 d . . . . .
I1 I 0.61376(3) 0.95833(2) 0.56163(2) 0.02009(9) Uani 1 1 d . . . . .
I2 I 0.27537(3) 0.82760(2) 0.89640(2) 0.01891(9) Uani 1 1 d . . . . .
I3 I 0.72886(3) 0.66200(2) 0.87995(2) 0.01896(9) Uani 1 1 d . . . . .
I4 I 0.84127(3) 0.53356(3) 0.52656(2) 0.02197(10) Uani 1 1 d . . . . .
I5 I 0.38965(3) 0.71048(2) 0.53093(2) 0.01596(9) Uani 1 1 d . . . . .
I6 I 0.49922(3) 0.41076(2) 0.84928(2) 0.01803(9) Uani 1 1 d . . . . .
I7 I 0.53100(3) 0.85161(2) 0.80083(2) 0.01266(8) Uani 1 1 d . . . . .
I8 I 0.39520(3) 0.87149(2) 0.65065(2) 0.01220(8) Uani 1 1 d . . . . .
I9 I 0.63043(3) 0.74647(2) 0.49522(2) 0.01467(8) Uani 1 1 d . . . . .
I10 I 0.76873(3) 0.72728(2) 0.64309(2) 0.01462(8) Uani 1 1 d . . . . .
I11 I 0.71899(3) 0.49912(2) 0.76748(2) 0.01292(8) Uani 1 1 d . . . . .
I12 I 0.48735(3) 0.62148(2) 0.92063(2) 0.01197(8) Uani 1 1 d . . . . .
I13 I 0.34694(2) 0.64235(2) 0.77009(2) 0.01176(8) Uani 1 1 d . . . . .
I14 I 0.58316(3) 0.51871(2) 0.61358(2) 0.01252(8) Uani 1 1 d . . . . .
K1 K 0.81798(9) 0.67844(8) 0.22997(7) 0.0140(3) Uani 1 1 d . . . . .
K2 K 0.91483(8) 0.05380(8) 0.69314(8) 0.0146(3) Uani 1 1 d . . . . .
N1 N 0.9028(3) 0.4764(3) 0.2524(3) 0.0182(11) Uani 1 1 d . . . . .
N2 N 0.7361(3) 0.8789(3) 0.2078(3) 0.0167(11) Uani 1 1 d . . . . .
N3 N 0.7783(3) 0.2288(3) 0.6533(3) 0.0198(12) Uani 1 1 d . . . . .
N4 N 1.0515(3) -0.1191(3) 0.7314(3) 0.0165(11) Uani 1 1 d . . . . .
O1 O 0.8987(3) 0.5936(3) 0.0876(2) 0.0199(10) Uani 1 1 d . . . . .
O2 O 0.8003(3) 0.7776(2) 0.0757(2) 0.0217(10) Uani 1 1 d . . . . .
O3 O 0.7036(3) 0.5699(2) 0.3043(2) 0.0196(10) Uani 1 1 d . . . . .
O4 O 0.6294(3) 0.7546(2) 0.3002(2) 0.0172(9) Uani 1 1 d . . . . .
O5 O 0.9002(3) 0.7810(2) 0.2685(2) 0.0189(9) Uani 1 1 d . . . . .
O6 O 0.9650(3) 0.5966(2) 0.2946(2) 0.0186(9) Uani 1 1 d . . . . .
O7 O 0.9603(3) 0.1623(3) 0.5304(3) 0.0288(11) Uani 1 1 d . . . . .
O8 O 1.0956(3) 0.0103(3) 0.5786(2) 0.0243(10) Uani 1 1 d . . . . .
O9 O 0.8672(3) -0.1038(2) 0.7242(3) 0.0232(10) Uani 1 1 d . . . . .
O10 O 0.7339(3) 0.0628(3) 0.7163(3) 0.0267(11) Uani 1 1 d . . . . .
O11 O 0.8501(3) 0.1801(3) 0.7953(3) 0.0272(11) Uani 1 1 d . . . . .
O12 O 0.9525(3) 0.0050(3) 0.8468(3) 0.0316(12) Uani 1 1 d . . . . .
O13 O 0.5093(3) 0.0502(3) 0.8930(3) 0.0414(13) Uani 1 1 d . . . . .
O14 O 0.8895(4) 0.3341(3) 1.0707(3) 0.0386(12) Uani 1 1 d . . . . .
C1 C 0.9573(4) 0.4542(4) 0.1686(4) 0.0196(14) Uani 1 1 d . . . . .
H1A H 0.9740 0.3896 0.1722 0.024 Uiso 1 1 calc R U . . .
H1B H 1.0164 0.4700 0.1486 0.024 Uiso 1 1 calc R U . . .
C2 C 0.9049(5) 0.5012(4) 0.1061(4) 0.0232(15) Uani 1 1 d . . . . .
H2A H 0.9383 0.4755 0.0542 0.028 Uiso 1 1 calc R U . . .
H2B H 0.8411 0.4941 0.1294 0.028 Uiso 1 1 calc R U . . .
C3 C 0.8456(5) 0.6404(4) 0.0317(4) 0.0233(15) Uani 1 1 d . . . . .
H3A H 0.7797 0.6395 0.0598 0.028 Uiso 1 1 calc R U . . .
H3B H 0.8717 0.6115 -0.0180 0.028 Uiso 1 1 calc R U . . .
C4 C 0.8492(4) 0.7338(4) 0.0050(4) 0.0230(15) Uani 1 1 d . . . . .
H4A H 0.9153 0.7348 -0.0177 0.028 Uiso 1 1 calc R U . . .
H4B H 0.8196 0.7645 -0.0395 0.028 Uiso 1 1 calc R U . . .
C5 C 0.8013(5) 0.8676(4) 0.0562(4) 0.0257(15) Uani 1 1 d . . . . .
H5A H 0.7917 0.8959 0.0012 0.031 Uiso 1 1 calc R U . . .
H5B H 0.8626 0.8700 0.0534 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7236(5) 0.9154(4) 0.1240(4) 0.0231(15) Uani 1 1 d . . . . .
H6A H 0.7207 0.9786 0.1093 0.028 Uiso 1 1 calc R U . . .
H6B H 0.6630 0.9115 0.1264 0.028 Uiso 1 1 calc R U . . .
C7 C 0.8266(4) 0.4351(4) 0.2938(4) 0.0219(15) Uani 1 1 d . . . . .
H7A H 0.8503 0.3762 0.3257 0.026 Uiso 1 1 calc R U . . .
H7B H 0.8078 0.4262 0.2506 0.026 Uiso 1 1 calc R U . . .
C8 C 0.7420(4) 0.4884(4) 0.3523(4) 0.0215(15) Uani 1 1 d . . . . .
H8A H 0.6949 0.4557 0.3815 0.026 Uiso 1 1 calc R U . . .
H8B H 0.7600 0.4999 0.3948 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6087(4) 0.6112(4) 0.3499(4) 0.0244(15) Uani 1 1 d . . . . .
H9A H 0.6049 0.6154 0.4061 0.029 Uiso 1 1 calc R U . . .
H9B H 0.5681 0.5755 0.3571 0.029 Uiso 1 1 calc R U . . .
C10 C 0.5763(4) 0.7014(4) 0.3025(4) 0.0223(15) Uani 1 1 d . . . . .
H10A H 0.5850 0.6974 0.2448 0.027 Uiso 1 1 calc R U . . .
H10B H 0.5087 0.7286 0.3300 0.027 Uiso 1 1 calc R U . . .
C11 C 0.5823(4) 0.8468(4) 0.2815(4) 0.0201(14) Uani 1 1 d . . . . .
H11A H 0.5220 0.8631 0.3267 0.024 Uiso 1 1 calc R U . . .
H11B H 0.5686 0.8596 0.2285 0.024 Uiso 1 1 calc R U . . .
C12 C 0.6435(4) 0.8997(4) 0.2738(4) 0.0222(15) Uani 1 1 d . . . . .
H12A H 0.6103 0.9633 0.2614 0.027 Uiso 1 1 calc R U . . .
H12B H 0.6538 0.8886 0.3282 0.027 Uiso 1 1 calc R U . . .
C13 C 0.7998(4) 0.9164(4) 0.2165(4) 0.0213(15) Uani 1 1 d . . . . .
H13A H 0.7658 0.9782 0.2255 0.026 Uiso 1 1 calc R U . . .
H13B H 0.8524 0.9180 0.1634 0.026 Uiso 1 1 calc R U . . .
C14 C 0.8396(4) 0.8660(3) 0.2877(4) 0.0205(14) Uani 1 1 d . . . . .
H14A H 0.8752 0.8989 0.2949 0.025 Uiso 1 1 calc R U . . .
H14B H 0.7880 0.8591 0.3406 0.025 Uiso 1 1 calc R U . . .
C15 C 0.9402(4) 0.7317(4) 0.3331(4) 0.0213(14) Uani 1 1 d . . . . .
H15A H 0.8905 0.7182 0.3853 0.026 Uiso 1 1 calc R U . . .
H15B H 0.9712 0.7666 0.3440 0.026 Uiso 1 1 calc R U . . .
C16 C 1.0109(4) 0.6472(4) 0.3061(4) 0.0216(14) Uani 1 1 d . . . . .
H16A H 1.0598 0.6607 0.2532 0.026 Uiso 1 1 calc R U . . .
H16B H 1.0417 0.6134 0.3494 0.026 Uiso 1 1 calc R U . . .
C17 C 1.0236(4) 0.5087(3) 0.2852(4) 0.0172(14) Uani 1 1 d . . . . .
H17A H 1.0615 0.4866 0.3236 0.021 Uiso 1 1 calc R U . . .
H17B H 1.0669 0.5080 0.2271 0.021 Uiso 1 1 calc R U . . .
C18 C 0.9628(4) 0.4498(4) 0.3052(4) 0.0186(14) Uani 1 1 d . . . . .
H18A H 1.0040 0.3888 0.2995 0.022 Uiso 1 1 calc R U . . .
H18B H 0.9223 0.4490 0.3644 0.022 Uiso 1 1 calc R U . . .
C19 C 0.8072(5) 0.2651(4) 0.5620(4) 0.0299(17) Uani 1 1 d . . . . .
H19A H 0.7731 0.3290 0.5533 0.036 Uiso 1 1 calc R U . . .
H19B H 0.7886 0.2355 0.5327 0.036 Uiso 1 1 calc R U . . .
C20 C 0.9099(4) 0.2534(4) 0.5243(4) 0.0206(14) Uani 1 1 d . . . . .
H20A H 0.9243 0.2821 0.4647 0.025 Uiso 1 1 calc R U . . .
H20B H 0.9294 0.2820 0.5538 0.025 Uiso 1 1 calc R U . . .
C21 C 1.0567(4) 0.1473(4) 0.4878(4) 0.0269(16) Uani 1 1 d . . . . .
H21A H 1.0828 0.1757 0.5116 0.032 Uiso 1 1 calc R U . . .
H21B H 1.0666 0.1743 0.4280 0.032 Uiso 1 1 calc R U . . .
C22 C 1.1065(4) 0.0513(4) 0.4949(4) 0.0309(17) Uani 1 1 d . . . . .
H22A H 1.0817 0.0234 0.4694 0.037 Uiso 1 1 calc R U . . .
H22B H 1.1741 0.0424 0.4636 0.037 Uiso 1 1 calc R U . . .
C23 C 1.1556(4) -0.0772(4) 0.5868(4) 0.0264(16) Uani 1 1 d . . . . .
H23A H 1.2215 -0.0772 0.5562 0.032 Uiso 1 1 calc R U . . .
H23B H 1.1403 -0.1136 0.5616 0.032 Uiso 1 1 calc R U . . .
C24 C 1.1455(4) -0.1160(4) 0.6752(4) 0.0322(17) Uani 1 1 d . . . . .
H24A H 1.1882 -0.1772 0.6776 0.039 Uiso 1 1 calc R U . . .
H24B H 1.1676 -0.0823 0.6973 0.039 Uiso 1 1 calc R U . . .
C25 C 1.0266(5) -0.1863(4) 0.7130(5) 0.0360(18) Uani 1 1 d . . . . .
H25A H 1.0665 -0.2454 0.7310 0.043 Uiso 1 1 calc R U . . .
H25B H 1.0416 -0.1781 0.6516 0.043 Uiso 1 1 calc R U . . .
C26 C 0.9265(4) -0.1849(4) 0.7535(4) 0.0261(16) Uani 1 1 d . . . . .
H26A H 0.9170 -0.2346 0.7409 0.031 Uiso 1 1 calc R U . . .
H26B H 0.9101 -0.1925 0.8150 0.031 Uiso 1 1 calc R U . . .
C27 C 0.7710(4) -0.0898(4) 0.7734(4) 0.0246(15) Uani 1 1 d . . . . .
H27A H 0.7612 -0.0762 0.8279 0.029 Uiso 1 1 calc R U . . .
H27B H 0.7536 -0.1444 0.7845 0.029 Uiso 1 1 calc R U . . .
C28 C 0.7107(4) -0.0166(4) 0.7302(4) 0.0219(14) Uani 1 1 d . . . . .
H28A H 0.7198 -0.0302 0.6759 0.026 Uiso 1 1 calc R U . . .
H28B H 0.6440 -0.0087 0.7645 0.026 Uiso 1 1 calc R U . . .
C29 C 0.6870(4) 0.1326(4) 0.6646(4) 0.0258(16) Uani 1 1 d . . . . .
H29A H 0.6221 0.1306 0.6792 0.031 Uiso 1 1 calc R U . . .
H29B H 0.7201 0.1259 0.6052 0.031 Uiso 1 1 calc R U . . .
C30 C 0.6846(5) 0.2196(4) 0.6767(5) 0.0326(17) Uani 1 1 d . . . . .
H30A H 0.6490 0.2681 0.6426 0.039 Uiso 1 1 calc R U . . .
H30B H 0.6510 0.2257 0.7362 0.039 Uiso 1 1 calc R U . . .
C31 C 0.7763(5) 0.2915(4) 0.6988(4) 0.0294(17) Uani 1 1 d . . . . .
H31A H 0.7219 0.3447 0.6966 0.035 Uiso 1 1 calc R U . . .
H31B H 0.8340 0.3103 0.6709 0.035 Uiso 1 1 calc R U . . .
C32 C 0.7693(4) 0.2512(4) 0.7893(4) 0.0230(15) Uani 1 1 d . . . . .
H32A H 0.7618 0.2969 0.8191 0.028 Uiso 1 1 calc R U . . .
H32B H 0.7132 0.2298 0.8166 0.028 Uiso 1 1 calc R U . . .
C33 C 0.8438(5) 0.1429(4) 0.8783(4) 0.0350(18) Uani 1 1 d . . . . .
H33A H 0.7921 0.1154 0.9033 0.042 Uiso 1 1 calc R U . . .
H33B H 0.8279 0.1903 0.9096 0.042 Uiso 1 1 calc R U . . .
C34 C 0.9307(5) 0.0761(4) 0.8878(4) 0.0285(16) Uani 1 1 d . . . . .
H34A H 0.9827 0.1030 0.8634 0.034 Uiso 1 1 calc R U . . .
H34B H 0.9232 0.0535 0.9480 0.034 Uiso 1 1 calc R U . . .
C35 C 1.0363(4) -0.0607(4) 0.8523(4) 0.0259(15) Uani 1 1 d . . . . .
H35A H 1.0346 -0.0796 0.9115 0.031 Uiso 1 1 calc R U . . .
H35B H 1.0901 -0.0365 0.8204 0.031 Uiso 1 1 calc R U . . .
C36 C 1.0488(5) -0.1385(4) 0.8179(4) 0.0339(18) Uani 1 1 d . . . . .
H36A H 1.1079 -0.1839 0.8229 0.041 Uiso 1 1 calc R U . . .
H36B H 0.9966 -0.1641 0.8527 0.041 Uiso 1 1 calc R U . . .
C37 C 0.4213(5) 0.1678(5) 0.9706(5) 0.054(2) Uani 1 1 d . . . . .
H37A H 0.3728 0.1761 0.9467 0.081 Uiso 1 1 calc R U . . .
H37B H 0.4349 0.2240 0.9591 0.081 Uiso 1 1 calc R U . . .
H37C H 0.3991 0.1481 1.0312 0.081 Uiso 1 1 calc R U . . .
C38 C 0.5090(5) 0.0995(5) 0.9320(4) 0.0333(18) Uani 1 1 d . . . . .
C39 C 0.5952(5) 0.0954(6) 0.9465(5) 0.052(2) Uani 1 1 d . . . . .
H39A H 0.5929 0.0666 1.0042 0.078 Uiso 1 1 calc R U . . .
H39B H 0.5989 0.1554 0.9372 0.078 Uiso 1 1 calc R U . . .
H39C H 0.6507 0.0614 0.9076 0.078 Uiso 1 1 calc R U . . .
C40 C 0.7820(5) 0.4153(4) 0.9949(4) 0.041(2) Uani 1 1 d . . . . .
H40A H 0.7409 0.3854 0.9934 0.061 Uiso 1 1 calc R U . . .
H40B H 0.7977 0.4559 0.9420 0.061 Uiso 1 1 calc R U . . .
H40C H 0.7498 0.4487 1.0412 0.061 Uiso 1 1 calc R U . . .
C41 C 0.8697(5) 0.3484(4) 1.0073(4) 0.0282(16) Uani 1 1 d . . . . .
C42 C 0.9338(5) 0.2996(5) 0.9371(5) 0.045(2) Uani 1 1 d . . . . .
H42A H 0.9687 0.3377 0.8926 0.068 Uiso 1 1 calc R U . . .
H42B H 0.8969 0.2827 0.9150 0.068 Uiso 1 1 calc R U . . .
H42C H 0.9779 0.2464 0.9574 0.068 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 W3 2.6655(3) . ?
W1 W5 2.6727(3) . ?
W1 W4 2.6731(3) . ?
W1 W2 2.6773(3) . ?
W1 I8 2.7820(4) . ?
W1 I9 2.7890(4) . ?
W1 I10 2.7977(4) . ?
W1 I7 2.8068(4) . ?
W1 I1 2.8385(4) . ?
W2 W6 2.6617(3) . ?
W2 W5 2.6640(3) . ?
W2 W3 2.6674(3) . ?
W2 I8 2.7969(4) . ?
W2 I7 2.7985(4) . ?
W2 I13 2.8015(4) . ?
W2 I12 2.8055(4) . ?
W2 I2 2.8295(4) . ?
W3 W4 2.6616(3) . ?
W3 W6 2.6840(3) . ?
W3 I11 2.7723(4) . ?
W3 I12 2.7880(4) . ?
W3 I7 2.8008(4) . ?
W3 I10 2.8058(4) . ?
W3 I3 2.8275(5) . ?
W4 W6 2.6676(3) . ?
W4 W5 2.6725(3) . ?
W4 I9 2.7920(4) . ?
W4 I10 2.7997(4) . ?
W4 I14 2.8000(4) . ?
W4 I11 2.8039(4) . ?
W4 I4 2.8263(4) . ?
W5 W6 2.6669(3) . ?
W5 I13 2.7889(4) . ?
W5 I9 2.7935(4) . ?
W5 I8 2.7944(4) . ?
W5 I14 2.7957(4) . ?
W5 I5 2.8348(5) . ?
W6 I11 2.7848(4) . ?
W6 I13 2.7967(4) . ?
W6 I12 2.7998(4) . ?
W6 I14 2.8131(4) . ?
W6 I6 2.8409(4) . ?
K1 O4 2.745(4) . ?
K1 O3 2.754(4) . ?
K1 O6 2.760(4) . ?
K1 O2 2.793(4) . ?
K1 O1 2.849(4) . ?
K1 O5 2.865(4) . ?
K1 N2 3.047(5) . ?
K1 N1 3.074(5) . ?
K1 C10 3.516(6) . ?
K2 O10 2.749(4) . ?
K2 O8 2.796(4) . ?
K2 O11 2.796(4) . ?
K2 O12 2.828(4) . ?
K2 O9 2.837(4) . ?
K2 O7 2.881(4) . ?
K2 N4 2.974(5) . ?
K2 N3 3.001(5) . ?
N1 C1 1.466(7) . ?
N1 C18 1.467(8) . ?
N1 C7 1.469(7) . ?
N2 C13 1.462(8) . ?
N2 C6 1.485(7) . ?
N2 C12 1.486(7) . ?
N3 C30 1.464(8) . ?
N3 C31 1.473(8) . ?
N3 C19 1.490(8) . ?
N4 C36 1.448(8) . ?
N4 C24 1.466(8) . ?
N4 C25 1.470(8) . ?
O1 C3 1.424(7) . ?
O1 C2 1.440(7) . ?
O2 C4 1.428(7) . ?
O2 C5 1.433(7) . ?
O3 C8 1.427(7) . ?
O3 C9 1.430(7) . ?
O4 C10 1.428(7) . ?
O4 C11 1.431(6) . ?
O5 C15 1.420(7) . ?
O5 C14 1.430(6) . ?
O6 C16 1.407(7) . ?
O6 C17 1.425(6) . ?
O7 C21 1.403(7) . ?
O7 C20 1.416(7) . ?
O8 C22 1.402(7) . ?
O8 C23 1.414(7) . ?
O9 C26 1.418(7) . ?
O9 C27 1.422(7) . ?
O10 C29 1.418(7) . ?
O10 C28 1.427(7) . ?
O11 C33 1.389(8) . ?
O11 C32 1.411(7) . ?
O12 C35 1.404(7) . ?
O12 C34 1.423(7) . ?
O13 C38 1.210(8) . ?
O14 C41 1.215(8) . ?
C1 C2 1.510(8) . ?
C3 C4 1.495(8) . ?
C5 C6 1.507(8) . ?
C7 C8 1.498(8) . ?
C9 C10 1.493(8) . ?
C11 C12 1.499(9) . ?
C13 C14 1.519(8) . ?
C15 C16 1.504(8) . ?
C17 C18 1.514(8) . ?
C19 C20 1.490(9) . ?
C21 C22 1.482(8) . ?
C23 C24 1.468(9) . ?
C25 C26 1.489(9) . ?
C27 C28 1.469(8) . ?
C29 C30 1.503(8) . ?
C31 C32 1.515(9) . ?
C33 C34 1.465(9) . ?
C35 C36 1.496(9) . ?
C37 C38 1.502(9) . ?
C38 C39 1.491(11) . ?
C40 C41 1.489(9) . ?
C41 C42 1.490(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
W3 W1 W5 89.984(10) . . ?
W3 W1 W4 59.808(8) . . ?
W5 W1 W4 59.991(9) . . ?
W3 W1 W2 59.900(9) . . ?
W5 W1 W2 59.730(9) . . ?
W4 W1 W2 89.522(10) . . ?
W3 W1 I8 121.481(12) . . ?
W5 W1 I8 61.595(10) . . ?
W4 W1 I8 121.579(12) . . ?
W2 W1 I8 61.602(10) . . ?
W3 W1 I9 121.233(12) . . ?
W5 W1 I9 61.480(10) . . ?
W4 W1 I9 61.439(10) . . ?
W2 W1 I9 121.206(13) . . ?
I8 W1 I9 90.222(13) . . ?
W3 W1 I10 61.750(10) . . ?
W5 W1 I10 121.481(12) . . ?
W4 W1 I10 61.513(10) . . ?
W2 W1 I10 121.645(12) . . ?
I8 W1 I10 176.132(14) . . ?
I9 W1 I10 89.533(13) . . ?
W3 W1 I7 61.506(10) . . ?
W5 W1 I7 121.024(12) . . ?
W4 W1 I7 121.311(12) . . ?
W2 W1 I7 61.314(10) . . ?
I8 W1 I7 89.468(12) . . ?
I9 W1 I7 176.777(13) . . ?
I10 W1 I7 90.559(13) . . ?
W3 W1 I1 135.590(14) . . ?
W5 W1 I1 134.426(13) . . ?
W4 W1 I1 134.957(13) . . ?
W2 W1 I1 135.516(13) . . ?
I8 W1 I1 87.852(13) . . ?
I9 W1 I1 87.779(13) . . ?
I10 W1 I1 88.282(13) . . ?
I7 W1 I1 89.004(13) . . ?
W6 W2 W5 60.100(8) . . ?
W6 W2 W3 60.482(9) . . ?
W5 W2 W3 90.129(10) . . ?
W6 W2 W1 90.271(10) . . ?
W5 W2 W1 60.049(9) . . ?
W3 W2 W1 59.831(9) . . ?
W6 W2 I8 121.591(12) . . ?
W5 W2 I8 61.498(10) . . ?
W3 W2 I8 120.853(12) . . ?
W1 W2 I8 61.043(10) . . ?
W6 W2 I7 122.059(13) . . ?
W5 W2 I7 121.653(12) . . ?
W3 W2 I7 61.594(10) . . ?
W1 W2 I7 61.624(10) . . ?
I8 W2 I7 89.334(13) . . ?
W6 W2 I13 61.520(10) . . ?
W5 W2 I13 61.301(10) . . ?
W3 W2 I13 121.999(12) . . ?
W1 W2 I13 121.332(12) . . ?
I8 W2 I13 90.010(13) . . ?
I7 W2 I13 175.955(13) . . ?
W6 W2 I12 61.543(10) . . ?
W5 W2 I12 121.641(12) . . ?
W3 W2 I12 61.190(10) . . ?
W1 W2 I12 121.008(13) . . ?
I8 W2 I12 176.684(13) . . ?
I7 W2 I12 89.607(13) . . ?
I13 W2 I12 90.826(12) . . ?
W6 W2 I2 133.310(12) . . ?
W5 W2 I2 134.941(14) . . ?
W3 W2 I2 134.903(13) . . ?
W1 W2 I2 136.419(12) . . ?
I8 W2 I2 89.461(12) . . ?
I7 W2 I2 88.881(13) . . ?
I13 W2 I2 87.122(13) . . ?
I12 W2 I2 87.376(12) . . ?
W4 W3 W1 60.237(9) . . ?
W4 W3 W2 89.979(10) . . ?
W1 W3 W2 60.269(9) . . ?
W4 W3 W6 59.870(9) . . ?
W1 W3 W6 90.045(10) . . ?
W2 W3 W6 59.654(9) . . ?
W4 W3 I11 62.088(10) . . ?
W1 W3 I11 122.320(12) . . ?
W2 W3 I11 120.964(13) . . ?
W6 W3 I11 61.354(11) . . ?
W4 W3 I12 121.350(13) . . ?
W1 W3 I12 122.104(13) . . ?
W2 W3 I12 61.849(10) . . ?
W6 W3 I12 61.514(10) . . ?
I11 W3 I12 88.580(12) . . ?
W4 W3 I7 121.966(12) . . ?
W1 W3 I7 61.731(10) . . ?
W2 W3 I7 61.508(10) . . ?
W6 W3 I7 121.145(13) . . ?
I11 W3 I7 175.771(14) . . ?
I12 W3 I7 89.916(12) . . ?
W4 W3 I10 61.538(11) . . ?
W1 W3 I10 61.442(11) . . ?
W2 W3 I10 121.706(12) . . ?
W6 W3 I10 121.401(12) . . ?
I11 W3 I10 90.714(12) . . ?
I12 W3 I10 176.010(15) . . ?
I7 W3 I10 90.514(12) . . ?
W4 W3 I3 133.059(13) . . ?
W1 W3 I3 133.689(13) . . ?
W2 W3 I3 136.949(13) . . ?
W6 W3 I3 136.206(12) . . ?
I11 W3 I3 87.366(13) . . ?
I12 W3 I3 89.995(13) . . ?
I7 W3 I3 88.681(13) . . ?
I10 W3 I3 86.050(13) . . ?
W3 W4 W6 60.481(9) . . ?
W3 W4 W5 90.071(10) . . ?
W6 W4 W5 59.921(9) . . ?
W3 W4 W1 59.954(8) . . ?
W6 W4 W1 90.234(10) . . ?
W5 W4 W1 59.996(9) . . ?
W3 W4 I9 121.266(12) . . ?
W6 W4 I9 121.347(13) . . ?
W5 W4 I9 61.442(10) . . ?
W1 W4 I9 61.325(10) . . ?
W3 W4 I10 61.768(10) . . ?
W6 W4 I10 122.241(12) . . ?
W5 W4 I10 121.408(12) . . ?
W1 W4 I10 61.434(10) . . ?
I9 W4 I10 89.429(13) . . ?
W3 W4 I14 122.349(12) . . ?
W6 W4 I14 61.871(10) . . ?
W5 W4 I14 61.389(10) . . ?
W1 W4 I14 121.350(12) . . ?
I9 W4 I14 89.301(13) . . ?
I10 W4 I14 175.618(14) . . ?
W3 W4 I11 60.895(10) . . ?
W6 W4 I11 61.131(10) . . ?
W5 W4 I11 121.052(12) . . ?
W1 W4 I11 120.845(12) . . ?
I9 W4 I11 177.133(14) . . ?
I10 W4 I11 90.190(13) . . ?
I14 W4 I11 90.870(13) . . ?
W3 W4 I4 133.353(14) . . ?
W6 W4 I4 134.227(13) . . ?
W5 W4 I4 136.573(14) . . ?
W1 W4 I4 135.505(13) . . ?
I9 W4 I4 89.795(13) . . ?
I10 W4 I4 87.240(14) . . ?
I14 W4 I4 88.562(13) . . ?
I11 W4 I4 87.349(13) . . ?
W2 W5 W6 59.907(8) . . ?
W2 W5 W4 89.816(10) . . ?
W6 W5 W4 59.948(9) . . ?
W2 W5 W1 60.221(8) . . ?
W6 W5 W1 90.259(10) . . ?
W4 W5 W1 60.013(9) . . ?
W2 W5 I13 61.780(10) . . ?
W6 W5 I13 61.629(10) . . ?
W4 W5 I13 121.562(12) . . ?
W1 W5 I13 121.983(12) . . ?
W2 W5 I9 121.529(13) . . ?
W6 W5 I9 121.319(13) . . ?
W4 W5 I9 61.387(11) . . ?
W1 W5 I9 61.311(11) . . ?
I13 W5 I9 176.161(15) . . ?
W2 W5 I8 61.594(10) . . ?
W6 W5 I8 121.494(12) . . ?
W4 W5 I8 121.136(13) . . ?
W1 W5 I8 61.130(11) . . ?
I13 W5 I8 90.322(12) . . ?
I9 W5 I8 89.876(12) . . ?
W2 W5 I14 121.838(12) . . ?
W6 W5 I14 61.938(10) . . ?
W4 W5 I14 61.554(10) . . ?
W1 W5 I14 121.531(13) . . ?
I13 W5 I14 90.192(12) . . ?
I9 W5 I14 89.360(12) . . ?
I8 W5 I14 176.201(15) . . ?
W2 W5 I5 134.100(12) . . ?
W6 W5 I5 134.864(13) . . ?
W4 W5 I5 136.083(12) . . ?
W1 W5 I5 134.862(12) . . ?
I13 W5 I5 87.141(13) . . ?
I9 W5 I5 89.036(13) . . ?
I8 W5 I5 87.745(13) . . ?
I14 W5 I5 88.522(13) . . ?
W2 W6 W5 59.994(8) . . ?
W2 W6 W4 89.972(10) . . ?
W5 W6 W4 60.131(9) . . ?
W2 W6 W3 59.863(9) . . ?
W5 W6 W3 89.712(10) . . ?
W4 W6 W3 59.648(9) . . ?
W2 W6 I11 120.706(13) . . ?
W5 W6 I11 121.980(12) . . ?
W4 W6 I11 61.849(10) . . ?
W3 W6 I11 60.887(10) . . ?
W2 W6 I13 61.702(10) . . ?
W5 W6 I13 61.332(10) . . ?
W4 W6 I13 121.448(12) . . ?
W3 W6 I13 121.562(12) . . ?
I11 W6 I13 176.412(14) . . ?
W2 W6 I12 61.757(10) . . ?
W5 W6 I12 121.750(12) . . ?
W4 W6 I12 120.688(13) . . ?
W3 W6 I12 61.073(10) . . ?
I11 W6 I12 88.095(13) . . ?
I13 W6 I12 91.044(12) . . ?
W2 W6 I14 121.267(12) . . ?
W5 W6 I14 61.281(10) . . ?
W4 W6 I14 61.379(10) . . ?
W3 W6 I14 121.023(12) . . ?
I11 W6 I14 90.993(12) . . ?
I13 W6 I14 89.676(13) . . ?
I12 W6 I14 176.767(13) . . ?
W2 W6 I6 135.151(13) . . ?
W5 W6 I6 133.992(14) . . ?
W4 W6 I6 134.863(12) . . ?
W3 W6 I6 136.296(13) . . ?
I11 W6 I6 88.964(13) . . ?
I13 W6 I6 87.541(13) . . ?
I12 W6 I6 89.232(12) . . ?
I14 W6 I6 87.649(12) . . ?
W2 I7 W3 56.898(10) . . ?
W2 I7 W1 57.062(10) . . ?
W3 I7 W1 56.763(9) . . ?
W1 I8 W5 57.276(9) . . ?
W1 I8 W2 57.355(10) . . ?
W5 I8 W2 56.909(9) . . ?
W1 I9 W4 57.236(10) . . ?
W1 I9 W5 57.209(10) . . ?
W4 I9 W5 57.172(10) . . ?
W1 I10 W4 57.053(10) . . ?
W1 I10 W3 56.809(10) . . ?
W4 I10 W3 56.694(10) . . ?
W3 I11 W6 57.759(10) . . ?
W3 I11 W4 57.017(9) . . ?
W6 I11 W4 57.020(10) . . ?
W3 I12 W6 57.412(10) . . ?
W3 I12 W2 56.961(10) . . ?
W6 I12 W2 56.700(9) . . ?
W5 I13 W6 57.039(10) . . ?
W5 I13 W2 56.919(10) . . ?
W6 I13 W2 56.778(10) . . ?
W5 I14 W4 57.057(10) . . ?
W5 I14 W6 56.781(9) . . ?
W4 I14 W6 56.750(10) . . ?
O4 K1 O3 61.88(11) . . ?
O4 K1 O6 133.20(13) . . ?
O3 K1 O6 104.33(12) . . ?
O4 K1 O2 87.97(12) . . ?
O3 K1 O2 113.22(13) . . ?
O6 K1 O2 134.75(13) . . ?
O4 K1 O1 124.79(13) . . ?
O3 K1 O1 88.64(12) . . ?
O6 K1 O1 97.19(12) . . ?
O2 K1 O1 60.70(11) . . ?
O4 K1 O5 102.43(12) . . ?
O3 K1 O5 142.01(12) . . ?
O6 K1 O5 59.49(11) . . ?
O2 K1 O5 99.56(12) . . ?
O1 K1 O5 125.34(12) . . ?
O4 K1 N2 59.63(12) . . ?
O3 K1 N2 121.13(13) . . ?
O6 K1 N2 119.67(13) . . ?
O2 K1 N2 59.36(12) . . ?
O1 K1 N2 119.59(12) . . ?
O5 K1 N2 60.26(12) . . ?
O4 K1 N1 120.95(13) . . ?
O3 K1 N1 59.49(12) . . ?
O6 K1 N1 59.68(12) . . ?
O2 K1 N1 120.83(12) . . ?
O1 K1 N1 60.51(12) . . ?
O5 K1 N1 119.08(13) . . ?
N2 K1 N1 179.31(14) . . ?
O4 K1 C10 22.30(12) . . ?
O3 K1 C10 42.39(12) . . ?
O6 K1 C10 136.20(14) . . ?
O2 K1 C10 89.04(14) . . ?
O1 K1 C10 106.97(14) . . ?
O5 K1 C10 124.19(13) . . ?
N2 K1 C10 78.98(13) . . ?
N1 K1 C10 101.67(14) . . ?
O10 K2 O8 140.78(14) . . ?
O10 K2 O11 91.02(13) . . ?
O8 K2 O11 123.97(14) . . ?
O10 K2 O12 111.70(14) . . ?
O8 K2 O12 101.80(13) . . ?
O11 K2 O12 60.45(12) . . ?
O10 K2 O9 60.17(12) . . ?
O8 K2 O9 100.65(12) . . ?
O11 K2 O9 129.67(13) . . ?
O12 K2 O9 91.03(13) . . ?
O10 K2 O7 100.85(13) . . ?
O8 K2 O7 59.48(12) . . ?
O11 K2 O7 100.18(13) . . ?
O12 K2 O7 141.46(15) . . ?
O9 K2 O7 123.81(14) . . ?
O10 K2 N4 120.23(13) . . ?
O8 K2 N4 60.98(12) . . ?
O11 K2 N4 119.20(14) . . ?
O12 K2 N4 59.75(13) . . ?
O9 K2 N4 61.03(13) . . ?
O7 K2 N4 119.88(12) . . ?
O10 K2 N3 60.20(13) . . ?
O8 K2 N3 118.51(13) . . ?
O11 K2 N3 60.92(13) . . ?
O12 K2 N3 120.46(13) . . ?
O9 K2 N3 119.33(13) . . ?
O7 K2 N3 59.64(12) . . ?
N4 K2 N3 179.48(15) . . ?
C1 N1 C18 111.4(4) . . ?
C1 N1 C7 111.5(5) . . ?
C18 N1 C7 109.5(5) . . ?
C1 N1 K1 107.0(3) . . ?
C18 N1 K1 108.3(3) . . ?
C7 N1 K1 109.1(3) . . ?
C13 N2 C6 109.6(5) . . ?
C13 N2 C12 110.5(5) . . ?
C6 N2 C12 109.6(5) . . ?
C13 N2 K1 109.0(3) . . ?
C6 N2 K1 110.5(3) . . ?
C12 N2 K1 107.6(3) . . ?
C30 N3 C31 110.5(5) . . ?
C30 N3 C19 107.5(5) . . ?
C31 N3 C19 108.3(5) . . ?
C30 N3 K2 110.7(3) . . ?
C31 N3 K2 108.6(4) . . ?
C19 N3 K2 111.2(3) . . ?
C36 N4 C24 110.3(5) . . ?
C36 N4 C25 110.8(5) . . ?
C24 N4 C25 109.2(5) . . ?
C36 N4 K2 111.7(3) . . ?
C24 N4 K2 108.1(3) . . ?
C25 N4 K2 106.6(4) . . ?
C3 O1 C2 110.0(5) . . ?
C3 O1 K1 108.2(3) . . ?
C2 O1 K1 114.9(3) . . ?
C4 O2 C5 112.8(4) . . ?
C4 O2 K1 117.0(3) . . ?
C5 O2 K1 118.2(3) . . ?
C8 O3 C9 110.9(4) . . ?
C8 O3 K1 114.6(3) . . ?
C9 O3 K1 115.6(3) . . ?
C10 O4 C11 111.2(4) . . ?
C10 O4 K1 110.9(3) . . ?
C11 O4 K1 124.1(3) . . ?
C15 O5 C14 110.8(4) . . ?
C15 O5 K1 110.5(3) . . ?
C14 O5 K1 115.4(3) . . ?
C16 O6 C17 112.1(4) . . ?
C16 O6 K1 120.3(3) . . ?
C17 O6 K1 122.5(3) . . ?
C21 O7 C20 112.6(4) . . ?
C21 O7 K2 114.5(4) . . ?
C20 O7 K2 116.8(3) . . ?
C22 O8 C23 112.7(4) . . ?
C22 O8 K2 117.1(3) . . ?
C23 O8 K2 120.0(3) . . ?
C26 O9 C27 113.1(4) . . ?
C26 O9 K2 118.7(3) . . ?
C27 O9 K2 108.8(3) . . ?
C29 O10 C28 111.7(5) . . ?
C29 O10 K2 116.6(4) . . ?
C28 O10 K2 119.6(3) . . ?
C33 O11 C32 111.2(5) . . ?
C33 O11 K2 113.0(3) . . ?
C32 O11 K2 117.7(3) . . ?
C35 O12 C34 112.8(5) . . ?
C35 O12 K2 118.3(3) . . ?
C34 O12 K2 115.5(3) . . ?
N1 C1 C2 112.8(5) . . ?
O1 C2 C1 108.8(5) . . ?
O1 C3 C4 109.5(5) . . ?
O2 C4 C3 108.9(5) . . ?
O2 C5 C6 108.1(5) . . ?
N2 C6 C5 113.0(5) . . ?
N1 C7 C8 113.5(5) . . ?
O3 C8 C7 108.3(5) . . ?
O3 C9 C10 108.7(5) . . ?
O4 C10 C9 109.1(5) . . ?
O4 C10 K1 46.8(2) . . ?
C9 C10 K1 81.5(3) . . ?
O4 C11 C12 109.3(5) . . ?
N2 C12 C11 113.5(5) . . ?
N2 C13 C14 114.1(5) . . ?
O5 C14 C13 108.7(5) . . ?
O5 C15 C16 108.9(5) . . ?
O6 C16 C15 109.2(5) . . ?
O6 C17 C18 109.2(4) . . ?
N1 C18 C17 114.8(5) . . ?
N3 C19 C20 113.2(5) . . ?
O7 C20 C19 110.2(5) . . ?
O7 C21 C22 110.9(5) . . ?
O8 C22 C21 111.5(5) . . ?
O8 C23 C24 111.0(5) . . ?
N4 C24 C23 117.4(6) . . ?
N4 C25 C26 115.0(5) . . ?
O9 C26 C25 110.4(5) . . ?
O9 C27 C28 110.8(5) . . ?
O10 C28 C27 109.6(5) . . ?
O10 C29 C30 109.4(5) . . ?
N3 C30 C29 112.9(5) . . ?
N3 C31 C32 111.8(5) . . ?
O11 C32 C31 111.1(5) . . ?
O11 C33 C34 113.0(5) . . ?
O12 C34 C33 110.1(6) . . ?
O12 C35 C36 110.1(6) . . ?
N4 C36 C35 114.9(5) . . ?
O13 C38 C39 122.3(7) . . ?
O13 C38 C37 122.3(7) . . ?
C39 C38 C37 115.4(7) . . ?
O14 C41 C40 122.5(6) . . ?
O14 C41 C42 120.9(7) . . ?
C40 C41 C42 116.5(7) . . ?

_refine_diff_density_max         1.050
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.158



####################################################################### 
# 
# 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_CsKrypt3
_audit_block_doi                 10.5517/ccdc.csd.cc2315mz
_database_code_depnum_ccdc_archive 'CCDC 1937550'
loop_
_audit_author_name
_audit_author_address
'Markus Stroebele'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38.46 H78.09 Cs2 I14 N4 O13.40 W6'
_chemical_formula_sum            'C38.45 H78.08 Cs2 I14 N4 O13.40 W6'
_chemical_formula_weight         3956.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
W W -0.8490 6.8722 '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'
Cs Cs -0.3680 2.1192 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   14.8492(4)
_cell_length_b                   15.1634(5)
_cell_length_c                   22.2020(8)
_cell_angle_alpha                72.954(3)
_cell_angle_beta                 87.373(3)
_cell_angle_gamma                59.816(2)
_cell_volume                     4100.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17545
_cell_measurement_theta_min      2.690
_cell_measurement_theta_max      25.500

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.205
_exptl_crystal_F_000             3480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    14.574
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0627
_exptl_absorpt_correction_T_max  0.1501
_exptl_absorpt_process_details   'X-Red / X-Shape'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE IPDS I'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17545
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.690
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.494
_diffrn_measured_fraction_theta_full 0.487
_diffrn_reflns_Laue_measured_fraction_max 0.494
_diffrn_reflns_Laue_measured_fraction_full 0.487
_diffrn_reflns_point_group_measured_fraction_max 0.494
_diffrn_reflns_point_group_measured_fraction_full 0.487
_reflns_number_total             7542
_reflns_number_gt                5489
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Stoe IPDS Software'
_computing_cell_refinement       'Stoe IPDS Software'
_computing_data_reduction        'Stoe IPDS Software'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+40.8163P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7542
_refine_ls_number_parameters     714
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1204
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.13540(5) -0.39351(6) 0.45817(4) 0.03006(18) Uani 1 1 d . . . . .
W2 W -0.01421(5) -0.41990(7) 0.55436(5) 0.03122(19) Uani 1 1 d . . . . .
W3 W 0.05709(5) -0.42830(6) 0.44250(4) 0.03049(19) Uani 1 1 d . . . . .
I1 I -0.09694(9) -0.22928(11) 0.45228(8) 0.0394(3) Uani 1 1 d . . . . .
I2 I -0.06793(10) -0.39658(12) 0.33893(7) 0.0396(3) Uani 1 1 d . . . . .
I3 I -0.18670(9) -0.54762(11) 0.45928(8) 0.0393(3) Uani 1 1 d . . . . .
I4 I -0.21676(9) -0.38015(12) 0.57292(8) 0.0375(3) Uani 1 1 d . . . . .
I5 I -0.34022(9) -0.23150(12) 0.39780(9) 0.0457(4) Uani 1 1 d . . . . .
I6 I -0.03707(12) -0.29761(14) 0.63494(9) 0.0539(4) Uani 1 1 d . . . . .
I7 I 0.14524(11) -0.32155(13) 0.35733(9) 0.0474(4) Uani 1 1 d . . . . .
W4 W 0.13129(5) -0.57059(7) 0.04903(5) 0.03169(19) Uani 1 1 d . . . . .
W5 W 0.02412(5) -0.39032(7) -0.04730(4) 0.03147(19) Uani 1 1 d . . . . .
W6 W 0.06297(5) -0.57633(7) -0.05795(5) 0.03222(19) Uani 1 1 d . . . . .
I8 I -0.04566(10) -0.39058(12) -0.16155(8) 0.0406(3) Uani 1 1 d . . . . .
I9 I 0.09693(9) -0.37884(11) 0.06216(8) 0.0405(3) Uani 1 1 d . . . . .
I10 I 0.22882(9) -0.53984(12) -0.05928(8) 0.0406(4) Uani 1 1 d . . . . .
I11 I -0.17872(9) -0.23096(11) -0.04069(8) 0.0385(3) Uani 1 1 d . . . . .
I12 I 0.32950(10) -0.67308(13) 0.12188(9) 0.0479(4) Uani 1 1 d . . . . .
I13 I 0.06275(11) -0.22534(13) -0.11490(10) 0.0511(4) Uani 1 1 d . . . . .
I14 I 0.15667(12) -0.69243(15) -0.14403(10) 0.0551(4) Uani 1 1 d . . . . .
Cs1 Cs -0.31995(10) 0.11881(13) -0.40977(9) 0.0470(4) Uani 1 1 d . . . . .
N1 N -0.3683(16) 0.2124(19) -0.5563(12) 0.052(6) Uani 1 1 d . . . . .
C1 C -0.4375(18) 0.324(2) -0.5778(14) 0.055(7) Uani 1 1 d . U . . .
H1A H -0.4793 0.3437 -0.6169 0.065 Uiso 1 1 calc R U . . .
H1B H -0.3975 0.3601 -0.5867 0.065 Uiso 1 1 calc R U . . .
C2 C -0.5095(16) 0.361(2) -0.5283(13) 0.046(6) Uani 1 1 d . U . . .
H2A H -0.5652 0.4350 -0.5466 0.055 Uiso 1 1 calc R U . . .
H2B H -0.5411 0.3170 -0.5140 0.055 Uiso 1 1 calc R U . . .
O1 O -0.4495(11) 0.3512(14) -0.4766(8) 0.048(4) Uani 1 1 d . . . . .
C3 C -0.5196(16) 0.4043(19) -0.4326(13) 0.042(5) Uani 1 1 d . U . . .
H3A H -0.5723 0.3837 -0.4244 0.050 Uiso 1 1 calc R U . . .
H3B H -0.5550 0.4817 -0.4512 0.050 Uiso 1 1 calc R U . . .
C4 C -0.4510(17) 0.368(2) -0.3708(14) 0.051(6) Uani 1 1 d . U . . .
H4A H -0.3864 0.3676 -0.3803 0.061 Uiso 1 1 calc R U . . .
H4B H -0.4877 0.4177 -0.3469 0.061 Uiso 1 1 calc R U . . .
O2 O -0.4286(11) 0.2679(14) -0.3358(9) 0.046(4) Uani 1 1 d . . . . .
C5 C -0.366(2) 0.219(3) -0.2742(15) 0.065(8) Uani 1 1 d . U . . .
H5A H -0.2980 0.2127 -0.2803 0.078 Uiso 1 1 calc R U . . .
H5B H -0.4001 0.2667 -0.2487 0.078 Uiso 1 1 calc R U . . .
C6 C -0.350(2) 0.114(2) -0.2392(13) 0.058(7) Uani 1 1 d . U . . .
H6A H -0.4159 0.1163 -0.2414 0.069 Uiso 1 1 calc R U . . .
H6B H -0.3268 0.0971 -0.1950 0.069 Uiso 1 1 calc R U . . .
N2 N -0.2699(14) 0.027(2) -0.2640(10) 0.042(5) Uani 1 1 d . . . . .
C7 C -0.165(2) 0.003(3) -0.2495(18) 0.067(9) Uani 1 1 d . U . . .
H7A H -0.1385 -0.0488 -0.2072 0.080 Uiso 1 1 calc R U . . .
H7B H -0.1705 0.0681 -0.2470 0.080 Uiso 1 1 calc R U . . .
C8 C -0.0838(18) -0.038(3) -0.2898(17) 0.068(8) Uani 1 1 d . U . . .
H8A H -0.0174 -0.0548 -0.2708 0.082 Uiso 1 1 calc R U . . .
H8B H -0.0753 -0.1043 -0.2935 0.082 Uiso 1 1 calc R U . . .
O3 O -0.1098(12) 0.0341(17) -0.3473(12) 0.064(6) Uani 1 1 d . . . . .
C9 C -0.0332(16) 0.013(2) -0.3923(14) 0.057(7) Uani 1 1 d . U . . .
H9A H -0.0143 -0.0541 -0.3991 0.068 Uiso 1 1 calc R U . . .
H9B H 0.0298 0.0051 -0.3742 0.068 Uiso 1 1 calc R U . . .
C10 C -0.0717(19) 0.099(3) -0.4535(15) 0.060(7) Uani 1 1 d . U . . .
H10A H -0.1044 0.1679 -0.4464 0.072 Uiso 1 1 calc R U . . .
H10B H -0.0131 0.0909 -0.4772 0.072 Uiso 1 1 calc R U . . .
O4 O -0.1435(11) 0.0952(17) -0.4886(11) 0.058(5) Uani 1 1 d . . . . .
C11 C -0.186(2) 0.186(3) -0.5417(16) 0.060(8) Uani 1 1 d . U . . .
H11A H -0.1306 0.1879 -0.5659 0.071 Uiso 1 1 calc R U . . .
H11B H -0.2221 0.2501 -0.5289 0.071 Uiso 1 1 calc R U . . .
C12 C -0.2676(19) 0.181(2) -0.5845(16) 0.055(7) Uani 1 1 d . U . . .
H12A H -0.2808 0.2287 -0.6274 0.066 Uiso 1 1 calc R U . . .
H12B H -0.2374 0.1083 -0.5867 0.066 Uiso 1 1 calc R U . . .
C13 C -0.276(3) -0.067(3) -0.2429(19) 0.080(10) Uani 1 1 d . U . . .
H13A H -0.2851 -0.0805 -0.1983 0.095 Uiso 1 1 calc R U . . .
H13B H -0.2087 -0.1268 -0.2463 0.095 Uiso 1 1 calc R U . . .
C14 C -0.363(2) -0.066(2) -0.2783(15) 0.058(7) Uani 1 1 d . U . . .
H14A H -0.3713 -0.1262 -0.2557 0.070 Uiso 1 1 calc R U . . .
H14B H -0.4294 0.0002 -0.2833 0.070 Uiso 1 1 calc R U . . .
O5 O -0.3284(11) -0.0739(14) -0.3386(11) 0.060(6) Uani 1 1 d . . . . .
C15 C -0.393(2) -0.088(2) -0.3772(17) 0.067(8) Uani 1 1 d . U . . .
H15A H -0.4662 -0.0320 -0.3805 0.080 Uiso 1 1 calc R U . . .
H15B H -0.3881 -0.1566 -0.3569 0.080 Uiso 1 1 calc R U . . .
C16 C -0.3618(17) -0.084(2) -0.4405(17) 0.064(8) Uani 1 1 d . U . . .
H16A H -0.2859 -0.1254 -0.4376 0.077 Uiso 1 1 calc R U . . .
H16B H -0.3905 -0.1144 -0.4606 0.077 Uiso 1 1 calc R U . . .
O6 O -0.3991(11) 0.0270(13) -0.4788(10) 0.054(5) Uani 1 1 d . . . . .
C17 C -0.3651(17) 0.038(2) -0.5378(12) 0.046(6) Uani 1 1 d . U . . .
H17A H -0.3858 0.0047 -0.5608 0.055 Uiso 1 1 calc R U . . .
H17B H -0.2891 0.0026 -0.5330 0.055 Uiso 1 1 calc R U . . .
C18 C -0.410(2) 0.151(3) -0.5734(15) 0.057(7) Uani 1 1 d . U . . .
H18A H -0.4844 0.1875 -0.5702 0.068 Uiso 1 1 calc R U . . .
H18B H -0.4017 0.1566 -0.6177 0.068 Uiso 1 1 calc R U . . .
Cs2 Cs 0.30849(11) -0.11888(13) -0.08995(8) 0.0472(4) Uani 1 1 d . . . . .
N3 N 0.3622(17) -0.208(2) 0.0570(14) 0.057(7) Uani 1 1 d . . . . .
C19 C 0.4429(19) -0.185(2) 0.0752(12) 0.046(6) Uani 1 1 d . U . . .
H19A H 0.4070 -0.1200 0.0873 0.055 Uiso 1 1 calc R U . . .
H19B H 0.4885 -0.2433 0.1123 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5080(16) -0.1717(17) 0.0266(14) 0.044(6) Uani 1 1 d . U . . .
H20A H 0.5628 -0.1671 0.0451 0.053 Uiso 1 1 calc R U . . .
H20B H 0.5416 -0.2349 0.0127 0.053 Uiso 1 1 calc R U . . .
O7 O 0.4514(11) -0.0789(14) -0.0273(10) 0.055(5) Uani 1 1 d . . . . .
C21 C 0.5133(14) -0.0560(16) -0.0674(13) 0.041(5) Uani 1 1 d . U . . .
H21A H 0.5664 -0.1203 -0.0764 0.049 Uiso 1 1 calc R U . . .
H21B H 0.5485 -0.0302 -0.0478 0.049 Uiso 1 1 calc R U . . .
C22 C 0.4461(17) 0.030(2) -0.1292(15) 0.056(7) Uani 1 1 d . U . . .
H22A H 0.3823 0.0861 -0.1197 0.067 Uiso 1 1 calc R U . . .
H22B H 0.4845 0.0627 -0.1525 0.067 Uiso 1 1 calc R U . . .
O8 O 0.4211(12) -0.0168(15) -0.1662(10) 0.056(5) Uani 1 1 d . . . . .
C23 C 0.350(2) 0.063(3) -0.2242(17) 0.065(8) Uani 1 1 d . U . . .
H23A H 0.3815 0.1026 -0.2490 0.078 Uiso 1 1 calc R U . . .
H23B H 0.2841 0.1136 -0.2133 0.078 Uiso 1 1 calc R U . . .
C24 C 0.332(2) 0.003(3) -0.2628(15) 0.061(8) Uani 1 1 d . U . . .
H24A H 0.3050 0.0489 -0.3064 0.073 Uiso 1 1 calc R U . . .
H24B H 0.3974 -0.0608 -0.2627 0.073 Uiso 1 1 calc R U . . .
N4 N 0.2547(14) -0.0266(19) -0.2338(10) 0.048(6) Uani 1 1 d . . . . .
C25 C 0.143(2) 0.072(3) -0.2547(16) 0.071(8) Uani 1 1 d . U . . .
H25A H 0.1160 0.0781 -0.2956 0.085 Uiso 1 1 calc R U . . .
H25B H 0.1436 0.1368 -0.2583 0.085 Uiso 1 1 calc R U . . .
C26 C 0.0755(19) 0.054(2) -0.2036(16) 0.065(8) Uani 1 1 d . U . . .
H26B H 0.0019 0.1045 -0.2195 0.078 Uiso 1 1 calc R U . . .
H26A H 0.0879 -0.0180 -0.1941 0.078 Uiso 1 1 calc R U . . .
O9 O 0.0999(12) 0.0687(16) -0.1468(11) 0.063(6) Uani 1 1 d . . . . .
C27 C 0.027(2) 0.081(3) -0.1054(18) 0.070(8) Uani 1 1 d . U . . .
H27A H 0.0083 0.0263 -0.0997 0.084 Uiso 1 1 calc R U . . .
H27B H -0.0365 0.1508 -0.1222 0.084 Uiso 1 1 calc R U . . .
C28 C 0.071(2) 0.071(3) -0.0432(19) 0.072(9) Uani 1 1 d . U . . .
H28A H 0.1070 0.1114 -0.0508 0.086 Uiso 1 1 calc R U . . .
H28B H 0.0140 0.1032 -0.0188 0.086 Uiso 1 1 calc R U . . .
O10 O 0.1398(12) -0.0334(13) -0.0084(11) 0.055(5) Uani 1 1 d . . . . .
C29 C 0.195(2) -0.047(2) 0.0478(15) 0.058(7) Uani 1 1 d . U . . .
H29A H 0.1441 -0.0072 0.0729 0.070 Uiso 1 1 calc R U . . .
H29B H 0.2393 -0.0164 0.0359 0.070 Uiso 1 1 calc R U . . .
C30 C 0.264(2) -0.167(3) 0.0893(16) 0.072(9) Uani 1 1 d . U . . .
H30A H 0.2797 -0.1723 0.1326 0.087 Uiso 1 1 calc R U . . .
H30B H 0.2287 -0.2062 0.0897 0.087 Uiso 1 1 calc R U . . .
C31 C 0.265(2) -0.111(3) -0.2586(17) 0.071(9) Uani 1 1 d . U . . .
H31A H 0.2741 -0.0925 -0.3032 0.085 Uiso 1 1 calc R U . . .
H31B H 0.2003 -0.1124 -0.2553 0.085 Uiso 1 1 calc R U . . .
C32 C 0.3560(16) -0.2209(18) -0.2236(14) 0.046(6) Uani 1 1 d . U . . .
H32A H 0.3705 -0.2693 -0.2479 0.055 Uiso 1 1 calc R U . . .
H32B H 0.4182 -0.2165 -0.2191 0.055 Uiso 1 1 calc R U . . .
O11 O 0.3329(13) -0.2619(14) -0.1627(11) 0.059(5) Uani 1 1 d . . . . .
C33 C 0.4085(18) -0.371(2) -0.1246(14) 0.051(6) Uani 1 1 d . U . . .
H33A H 0.4160 -0.4201 -0.1466 0.061 Uiso 1 1 calc R U . . .
H33B H 0.4763 -0.3770 -0.1194 0.061 Uiso 1 1 calc R U . . .
C34 C 0.3773(18) -0.399(2) -0.0632(13) 0.049(6) Uani 1 1 d . U . . .
H34A H 0.4108 -0.4767 -0.0454 0.059 Uiso 1 1 calc R U . . .
H34B H 0.3018 -0.3683 -0.0662 0.059 Uiso 1 1 calc R U . . .
O12 O 0.4102(11) -0.3571(13) -0.0238(10) 0.050(5) Uani 1 1 d . . . . .
C35 C 0.368(2) -0.361(3) 0.0328(18) 0.075(9) Uani 1 1 d . U . . .
H35A H 0.3835 -0.4339 0.0542 0.090 Uiso 1 1 calc R U . . .
H35B H 0.2922 -0.3145 0.0245 0.090 Uiso 1 1 calc R U . . .
C36 C 0.4121(18) -0.3262(19) 0.0757(14) 0.052(6) Uani 1 1 d . U . . .
H36A H 0.4013 -0.3526 0.1191 0.062 Uiso 1 1 calc R U . . .
H36B H 0.4871 -0.3580 0.0740 0.062 Uiso 1 1 calc R U . . .
O13 O 0.410(3) -0.517(4) -0.238(2) 0.113(13) Uani 0.82(4) 1 d . U P . .
C37 C 0.312(4) -0.498(5) -0.253(2) 0.090(15) Uani 0.82(4) 1 d . U P . .
C38 C 0.228(3) -0.406(5) -0.243(3) 0.12(2) Uani 0.82(4) 1 d . U P . .
H38C H 0.2549 -0.3674 -0.2297 0.150 Uiso 0.82(4) 1 calc R U P . .
H38B H 0.1819 -0.3607 -0.2817 0.150 Uiso 0.82(4) 1 calc R U P . .
H38A H 0.1910 -0.4260 -0.2106 0.150 Uiso 0.82(4) 1 calc R U P . .
C39 C 0.311(4) -0.570(6) -0.270(3) 0.13(2) Uani 0.82(4) 1 d . U P . .
H39A H 0.2402 -0.5511 -0.2798 0.160 Uiso 0.82(4) 1 calc R U P . .
H39B H 0.3465 -0.5768 -0.3076 0.160 Uiso 0.82(4) 1 calc R U P . .
H39C H 0.3471 -0.6377 -0.2370 0.160 Uiso 0.82(4) 1 calc R U P . .
O14 O -0.372(3) 0.631(4) -0.298(3) 0.11(2) Uani 0.58(7) 1 d . U P . .
H140 H -0.3619 0.5789 -0.3188 0.050 Uiso 0.585 1 d . . P . .
H141 H -0.4501 0.6824 -0.3022 0.050 Uiso 0.585 1 d . . P . .


_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 W3 2.6589(9) . ?
W1 W2 2.6621(11) . ?
W1 W3 2.6642(12) 2_546 ?
W1 W2 2.6651(11) 2_546 ?
W1 I4 2.7866(18) . ?
W1 I1 2.7889(15) . ?
W1 I2 2.7921(18) . ?
W1 I3 2.7922(14) . ?
W1 I5 2.8306(15) . ?
W2 W3 2.6616(10) 2_546 ?
W2 W1 2.6650(11) 2_546 ?
W2 W3 2.6672(13) . ?
W2 I3 2.7861(13) 2_546 ?
W2 I4 2.7907(13) . ?
W2 I2 2.7983(18) 2_546 ?
W2 I1 2.8008(18) . ?
W2 I6 2.8302(18) . ?
W3 W2 2.6617(10) 2_546 ?
W3 W1 2.6643(12) 2_546 ?
W3 I4 2.7854(16) 2_546 ?
W3 I1 2.7899(16) . ?
W3 I3 2.7935(16) 2_546 ?
W3 I2 2.7947(16) . ?
W3 I7 2.8317(17) . ?
I2 W2 2.7982(18) 2_546 ?
I3 W2 2.7861(13) 2_546 ?
I3 W3 2.7935(16) 2_546 ?
I4 W3 2.7855(16) 2_546 ?
I5 Cs1 4.4639(18) 2_455 ?
W4 W6 2.6585(10) 2_545 ?
W4 W5 2.6598(10) 2_545 ?
W4 W5 2.6625(12) . ?
W4 W6 2.6663(13) . ?
W4 I11 2.7873(16) 2_545 ?
W4 I9 2.7913(16) . ?
W4 I10 2.7927(18) . ?
W4 I8 2.7935(18) 2_545 ?
W4 I12 2.8385(15) . ?
W5 W4 2.6600(10) 2_545 ?
W5 W6 2.6603(13) 2_545 ?
W5 W6 2.6619(12) . ?
W5 I8 2.7854(18) . ?
W5 I11 2.7896(14) . ?
W5 I9 2.7901(18) . ?
W5 I10 2.7928(15) . ?
W5 I13 2.8289(17) . ?
W6 W4 2.6585(10) 2_545 ?
W6 W5 2.6603(13) 2_545 ?
W6 I10 2.7794(14) . ?
W6 I9 2.7911(13) 2_545 ?
W6 I8 2.7927(18) . ?
W6 I11 2.7987(17) 2_545 ?
W6 I14 2.8202(19) . ?
I8 W4 2.7935(18) 2_545 ?
I9 W6 2.7910(13) 2_545 ?
I11 W4 2.7874(16) 2_545 ?
I11 W6 2.7987(17) 2_545 ?
Cs1 O3 2.938(15) . ?
Cs1 O2 2.946(17) . ?
Cs1 O5 2.949(18) . ?
Cs1 O1 2.949(17) . ?
Cs1 O6 2.954(17) . ?
Cs1 O4 3.010(17) . ?
Cs1 N2 3.08(2) . ?
Cs1 N1 3.10(2) . ?
Cs1 C2 3.60(2) . ?
Cs1 C17 3.61(3) . ?
Cs1 C4 3.63(3) . ?
Cs1 C5 3.65(3) . ?
N1 C1 1.40(3) . ?
N1 C18 1.48(3) . ?
N1 C12 1.49(3) . ?
C1 C2 1.52(4) . ?
C2 O1 1.41(3) . ?
O1 C3 1.49(3) . ?
C3 C4 1.53(4) . ?
C4 O2 1.36(3) . ?
O2 C5 1.45(3) . ?
C5 C6 1.45(4) . ?
C6 N2 1.50(3) . ?
N2 C13 1.40(4) . ?
N2 C7 1.44(3) . ?
C7 C8 1.45(5) . ?
C8 O3 1.34(4) . ?
O3 C9 1.45(3) . ?
C9 C10 1.47(4) . ?
C10 O4 1.38(2) . ?
O4 C11 1.39(4) . ?
C11 C12 1.62(3) . ?
C13 C14 1.54(4) . ?
C14 O5 1.43(4) . ?
O5 C15 1.45(3) . ?
C15 C16 1.45(5) . ?
C16 O6 1.45(3) . ?
O6 C17 1.38(3) . ?
C17 C18 1.45(4) . ?
Cs2 O11 2.94(2) . ?
Cs2 O9 2.945(18) . ?
Cs2 O7 2.977(16) . ?
Cs2 O8 2.977(18) . ?
Cs2 O10 2.99(2) . ?
Cs2 O12 3.016(17) . ?
Cs2 N4 3.05(2) . ?
Cs2 N3 3.11(3) . ?
Cs2 C35 3.58(4) . ?
Cs2 C26 3.61(3) . ?
Cs2 C29 3.61(3) . ?
Cs2 C28 3.61(3) . ?
N3 C36 1.48(3) . ?
N3 C19 1.50(3) . ?
N3 C30 1.52(3) . ?
C19 C20 1.45(3) . ?
C20 O7 1.43(3) . ?
O7 C21 1.35(3) . ?
C21 C22 1.53(4) . ?
C22 O8 1.40(3) . ?
O8 C23 1.47(4) . ?
C23 C24 1.53(4) . ?
C24 N4 1.49(3) . ?
N4 C31 1.47(4) . ?
N4 C25 1.54(3) . ?
C25 C26 1.54(4) . ?
C26 O9 1.43(4) . ?
O9 C27 1.37(3) . ?
C27 C28 1.49(5) . ?
C28 O10 1.37(4) . ?
O10 C29 1.43(3) . ?
C29 C30 1.56(5) . ?
C31 C32 1.51(4) . ?
C32 O11 1.42(3) . ?
O11 C33 1.45(3) . ?
C33 C34 1.44(4) . ?
C34 O12 1.45(2) . ?
O12 C35 1.38(4) . ?
C35 C36 1.52(4) . ?
O13 C37 1.37(4) . ?
C37 C39 1.27(8) . ?
C37 C38 1.40(7) . ?

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 W2 60.17(3) . . ?
W3 W1 W3 90.04(3) . 2_546 ?
W2 W1 W3 59.96(3) . 2_546 ?
W3 W1 W2 59.99(3) . 2_546 ?
W2 W1 W2 90.12(3) . 2_546 ?
W3 W1 W2 60.06(3) 2_546 2_546 ?
W3 W1 I4 121.73(4) . . ?
W2 W1 I4 61.57(4) . . ?
W3 W1 I4 61.41(4) 2_546 . ?
W2 W1 I4 121.46(5) 2_546 . ?
W3 W1 I1 61.56(3) . . ?
W2 W1 I1 61.79(4) . . ?
W3 W1 I1 121.74(5) 2_546 . ?
W2 W1 I1 121.53(4) 2_546 . ?
I4 W1 I1 90.35(5) . . ?
W3 W1 I2 61.63(4) . . ?
W2 W1 I2 121.78(4) . . ?
W3 W1 I2 121.69(5) 2_546 . ?
W2 W1 I2 61.64(4) 2_546 . ?
I4 W1 I2 176.04(5) . . ?
I1 W1 I2 89.73(5) . . ?
W3 W1 I3 121.33(4) . . ?
W2 W1 I3 121.49(5) . . ?
W3 W1 I3 61.54(4) 2_546 . ?
W2 W1 I3 61.35(4) 2_546 . ?
I4 W1 I3 89.87(5) . . ?
I1 W1 I3 176.21(5) . . ?
I2 W1 I3 89.80(5) . . ?
W3 W1 I5 135.37(5) . . ?
W2 W1 I5 133.61(5) . . ?
W3 W1 I5 134.56(4) 2_546 . ?
W2 W1 I5 136.27(5) 2_546 . ?
I4 W1 I5 86.88(5) . . ?
I1 W1 I5 87.36(5) . . ?
I2 W1 I5 89.17(5) . . ?
I3 W1 I5 88.88(4) . . ?
W3 W2 W1 60.06(3) 2_546 . ?
W3 W2 W1 59.89(3) 2_546 2_546 ?
W1 W2 W1 89.88(3) . 2_546 ?
W3 W2 W3 89.91(4) 2_546 . ?
W1 W2 W3 59.86(3) . . ?
W1 W2 W3 59.96(3) 2_546 . ?
W3 W2 I3 121.45(4) 2_546 2_546 ?
W1 W2 I3 121.43(5) . 2_546 ?
W1 W2 I3 61.58(3) 2_546 2_546 ?
W3 W2 I3 61.58(4) . 2_546 ?
W3 W2 I4 61.39(4) 2_546 . ?
W1 W2 I4 61.41(4) . . ?
W1 W2 I4 121.27(4) 2_546 . ?
W3 W2 I4 121.26(5) . . ?
I3 W2 I4 176.52(5) 2_546 . ?
W3 W2 I2 61.52(4) 2_546 2_546 ?
W1 W2 I2 121.57(4) . 2_546 ?
W1 W2 I2 61.41(4) 2_546 2_546 ?
W3 W2 I2 121.35(5) . 2_546 ?
I3 W2 I2 89.79(5) 2_546 2_546 ?
I4 W2 I2 90.10(5) . 2_546 ?
W3 W2 I1 121.38(4) 2_546 . ?
W1 W2 I1 61.33(4) . . ?
W1 W2 I1 121.25(5) 2_546 . ?
W3 W2 I1 61.30(4) . . ?
I3 W2 I1 89.88(5) 2_546 . ?
I4 W2 I1 90.02(5) . . ?
I2 W2 I1 176.59(5) 2_546 . ?
W3 W2 I6 135.26(6) 2_546 . ?
W1 W2 I6 134.48(5) . . ?
W1 W2 I6 135.64(5) 2_546 . ?
W3 W2 I6 134.82(5) . . ?
I3 W2 I6 88.37(5) 2_546 . ?
I4 W2 I6 88.15(5) . . ?
I2 W2 I6 88.79(6) 2_546 . ?
I1 W2 I6 87.81(6) . . ?
W1 W3 W2 60.12(3) . 2_546 ?
W1 W3 W1 89.96(3) . 2_546 ?
W2 W3 W1 59.98(3) 2_546 2_546 ?
W1 W3 W2 59.98(3) . . ?
W2 W3 W2 90.09(4) 2_546 . ?
W1 W3 W2 59.98(3) 2_546 . ?
W1 W3 I4 121.70(4) . 2_546 ?
W2 W3 I4 61.59(3) 2_546 2_546 ?
W1 W3 I4 61.46(4) 2_546 2_546 ?
W2 W3 I4 121.42(5) . 2_546 ?
W1 W3 I1 61.52(3) . . ?
W2 W3 I1 121.62(4) 2_546 . ?
W1 W3 I1 121.68(5) 2_546 . ?
W2 W3 I1 61.71(4) . . ?
I4 W3 I1 176.11(5) 2_546 . ?
W1 W3 I3 121.27(5) . 2_546 ?
W2 W3 I3 121.45(5) 2_546 2_546 ?
W1 W3 I3 61.49(4) 2_546 2_546 ?
W2 W3 I3 61.30(4) . 2_546 ?
I4 W3 I3 89.86(5) 2_546 2_546 ?
I1 W3 I3 89.96(5) . 2_546 ?
W1 W3 I2 61.53(4) . . ?
W2 W3 I2 61.65(4) 2_546 . ?
W1 W3 I2 121.62(4) 2_546 . ?
W2 W3 I2 121.49(4) . . ?
I4 W3 I2 90.28(5) 2_546 . ?
I1 W3 I2 89.65(5) . . ?
I3 W3 I2 176.37(5) 2_546 . ?
W1 W3 I7 135.64(5) . . ?
W2 W3 I7 135.28(5) 2_546 . ?
W1 W3 I7 134.39(4) 2_546 . ?
W2 W3 I7 134.62(5) . . ?
I4 W3 I7 87.90(5) 2_546 . ?
I1 W3 I7 88.21(5) . . ?
I3 W3 I7 87.60(5) 2_546 . ?
I2 W3 I7 88.79(5) . . ?
W1 I1 W3 56.93(3) . . ?
W1 I1 W2 56.88(4) . . ?
W3 I1 W2 56.99(4) . . ?
W1 I2 W3 56.84(4) . . ?
W1 I2 W2 56.94(4) . 2_546 ?
W3 I2 W2 56.84(4) . 2_546 ?
W2 I3 W1 57.08(3) 2_546 . ?
W2 I3 W3 57.11(3) 2_546 2_546 ?
W1 I3 W3 56.98(3) . 2_546 ?
W3 I4 W1 57.13(4) 2_546 . ?
W3 I4 W2 57.02(3) 2_546 . ?
W1 I4 W2 57.02(3) . . ?
W1 I5 Cs1 143.34(6) . 2_455 ?
W6 W4 W5 60.07(3) 2_545 2_545 ?
W6 W4 W5 59.99(3) 2_545 . ?
W5 W4 W5 89.94(3) 2_545 . ?
W6 W4 W6 89.99(4) 2_545 . ?
W5 W4 W6 59.93(3) 2_545 . ?
W5 W4 W6 59.94(3) . . ?
W6 W4 I11 121.61(4) 2_545 2_545 ?
W5 W4 I11 61.56(3) 2_545 2_545 ?
W5 W4 I11 121.63(5) . 2_545 ?
W6 W4 I11 61.70(4) . 2_545 ?
W6 W4 I9 61.56(4) 2_545 . ?
W5 W4 I9 121.61(4) 2_545 . ?
W5 W4 I9 61.48(4) . . ?
W6 W4 I9 121.41(5) . . ?
I11 W4 I9 176.16(5) 2_545 . ?
W6 W4 I10 121.52(5) 2_545 . ?
W5 W4 I10 121.07(5) 2_545 . ?
W5 W4 I10 61.53(4) . . ?
W6 W4 I10 61.16(4) . . ?
I11 W4 I10 89.69(5) 2_545 . ?
I9 W4 I10 90.15(5) . . ?
W6 W4 I8 61.57(4) 2_545 2_545 ?
W5 W4 I8 61.37(4) 2_545 2_545 ?
W5 W4 I8 121.55(4) . 2_545 ?
W6 W4 I8 121.29(4) . 2_545 ?
I11 W4 I8 89.64(5) 2_545 2_545 ?
I9 W4 I8 90.29(5) . 2_545 ?
I10 W4 I8 176.57(5) . 2_545 ?
W6 W4 I12 134.64(5) 2_545 . ?
W5 W4 I12 136.17(5) 2_545 . ?
W5 W4 I12 133.88(5) . . ?
W6 W4 I12 135.34(5) . . ?
I11 W4 I12 89.05(5) 2_545 . ?
I9 W4 I12 87.11(5) . . ?
I10 W4 I12 87.78(5) . . ?
I8 W4 I12 88.84(5) 2_545 . ?
W4 W5 W6 60.16(3) 2_545 2_545 ?
W4 W5 W6 59.94(3) 2_545 . ?
W6 W5 W6 90.05(4) 2_545 . ?
W4 W5 W4 90.06(3) 2_545 . ?
W6 W5 W4 59.93(3) 2_545 . ?
W6 W5 W4 60.10(3) . . ?
W4 W5 I8 61.68(4) 2_545 . ?
W6 W5 I8 121.82(4) 2_545 . ?
W6 W5 I8 61.63(4) . . ?
W4 W5 I8 121.72(5) . . ?
W4 W5 I11 61.47(3) 2_545 . ?
W6 W5 I11 61.75(4) 2_545 . ?
W6 W5 I11 121.40(4) . . ?
W4 W5 I11 121.67(5) . . ?
I8 W5 I11 89.76(5) . . ?
W4 W5 I9 121.70(5) 2_545 . ?
W6 W5 I9 61.55(4) 2_545 . ?
W6 W5 I9 121.62(5) . . ?
W4 W5 I9 61.53(4) . . ?
I8 W5 I9 175.94(5) . . ?
I11 W5 I9 90.21(5) . . ?
W4 W5 I10 121.14(4) 2_545 . ?
W6 W5 I10 121.45(5) 2_545 . ?
W6 W5 I10 61.21(4) . . ?
W4 W5 I10 61.53(4) . . ?
I8 W5 I10 89.60(5) . . ?
I11 W5 I10 176.41(6) . . ?
I9 W5 I10 90.18(5) . . ?
W4 W5 I13 136.21(5) 2_545 . ?
W6 W5 I13 133.71(6) 2_545 . ?
W6 W5 I13 136.21(6) . . ?
W4 W5 I13 133.70(4) . . ?
I8 W5 I13 89.68(6) . . ?
I11 W5 I13 88.10(5) . . ?
I9 W5 I13 86.27(5) . . ?
I10 W5 I13 88.36(5) . . ?
W4 W6 W5 60.08(3) 2_545 2_545 ?
W4 W6 W5 59.99(3) 2_545 . ?
W5 W6 W5 89.95(4) 2_545 . ?
W4 W6 W4 90.01(4) 2_545 . ?
W5 W6 W4 59.91(3) 2_545 . ?
W5 W6 W4 59.96(3) . . ?
W4 W6 I10 121.70(5) 2_545 . ?
W5 W6 I10 121.56(5) 2_545 . ?
W5 W6 I10 61.72(4) . . ?
W4 W6 I10 61.66(4) . . ?
W4 W6 I9 61.56(4) 2_545 2_545 ?
W5 W6 I9 61.52(4) 2_545 2_545 ?
W5 W6 I9 121.55(4) . 2_545 ?
W4 W6 I9 121.42(5) . 2_545 ?
I10 W6 I9 176.11(6) . 2_545 ?
W4 W6 I8 61.60(4) 2_545 . ?
W5 W6 I8 121.67(4) 2_545 . ?
W5 W6 I8 61.36(4) . . ?
W4 W6 I8 121.31(5) . . ?
I10 W6 I8 89.73(5) . . ?
I9 W6 I8 90.31(5) 2_545 . ?
W4 W6 I11 121.47(5) 2_545 2_545 ?
W5 W6 I11 61.40(4) 2_545 2_545 ?
W5 W6 I11 121.22(5) . 2_545 ?
W4 W6 I11 61.27(4) . 2_545 ?
I10 W6 I11 89.73(5) . 2_545 ?
I9 W6 I11 90.00(5) 2_545 2_545 ?
I8 W6 I11 176.52(6) . 2_545 ?
W4 W6 I14 134.84(5) 2_545 . ?
W5 W6 I14 134.35(5) 2_545 . ?
W5 W6 I14 135.70(6) . . ?
W4 W6 I14 135.14(5) . . ?
I10 W6 I14 88.51(5) . . ?
I9 W6 I14 87.60(5) 2_545 . ?
I8 W6 I14 88.58(6) . . ?
I11 W6 I14 87.96(6) 2_545 . ?
W5 I8 W6 57.01(4) . . ?
W5 I8 W4 56.95(4) . 2_545 ?
W6 I8 W4 56.84(4) . 2_545 ?
W5 I9 W6 56.93(4) . 2_545 ?
W5 I9 W4 56.99(4) . . ?
W6 I9 W4 56.88(3) 2_545 . ?
W6 I10 W4 57.18(4) . . ?
W6 I10 W5 57.07(3) . . ?
W4 I10 W5 56.94(4) . . ?
W4 I11 W5 56.97(3) 2_545 . ?
W4 I11 W6 57.02(4) 2_545 2_545 ?
W5 I11 W6 56.85(4) . 2_545 ?
O3 Cs1 O2 94.2(4) . . ?
O3 Cs1 O5 93.4(6) . . ?
O2 Cs1 O5 103.7(6) . . ?
O3 Cs1 O1 118.7(5) . . ?
O2 Cs1 O1 60.6(5) . . ?
O5 Cs1 O1 143.8(4) . . ?
O3 Cs1 O6 131.2(4) . . ?
O2 Cs1 O6 130.3(4) . . ?
O5 Cs1 O6 61.2(6) . . ?
O1 Cs1 O6 102.4(4) . . ?
O3 Cs1 O4 60.3(6) . . ?
O2 Cs1 O4 129.6(4) . . ?
O5 Cs1 O4 119.3(5) . . ?
O1 Cs1 O4 92.6(5) . . ?
O6 Cs1 O4 94.8(5) . . ?
O3 Cs1 N2 59.1(6) . . ?
O2 Cs1 N2 62.3(6) . . ?
O5 Cs1 N2 58.7(6) . . ?
O1 Cs1 N2 122.4(6) . . ?
O6 Cs1 N2 119.6(6) . . ?
O4 Cs1 N2 118.9(5) . . ?
O3 Cs1 N1 120.3(6) . . ?
O2 Cs1 N1 117.6(5) . . ?
O5 Cs1 N1 121.9(6) . . ?
O1 Cs1 N1 57.4(5) . . ?
O6 Cs1 N1 61.1(6) . . ?
O4 Cs1 N1 60.5(5) . . ?
N2 Cs1 N1 179.3(6) . . ?
O3 Cs1 C2 136.3(6) . . ?
O2 Cs1 C2 77.2(5) . . ?
O5 Cs1 C2 130.3(5) . . ?
O1 Cs1 C2 22.2(5) . . ?
O6 Cs1 C2 80.3(5) . . ?
O4 Cs1 C2 92.3(6) . . ?
N2 Cs1 C2 138.7(6) . . ?
N1 Cs1 C2 41.3(6) . . ?
O3 Cs1 C17 123.3(5) . . ?
O2 Cs1 C17 142.4(5) . . ?
O5 Cs1 C17 78.9(6) . . ?
O1 Cs1 C17 94.9(5) . . ?
O6 Cs1 C17 21.3(5) . . ?
O4 Cs1 C17 75.1(5) . . ?
N2 Cs1 C17 137.2(6) . . ?
N1 Cs1 C17 43.4(6) . . ?
C2 Cs1 C17 73.4(6) . . ?
O3 Cs1 C4 97.2(5) . . ?
O2 Cs1 C4 20.7(6) . . ?
O5 Cs1 C4 123.7(6) . . ?
O1 Cs1 C4 41.8(6) . . ?
O6 Cs1 C4 131.7(5) . . ?
O4 Cs1 C4 113.8(5) . . ?
N2 Cs1 C4 80.6(7) . . ?
N1 Cs1 C4 99.1(6) . . ?
C2 Cs1 C4 61.3(6) . . ?
C17 Cs1 C4 133.8(6) . . ?
O3 Cs1 C5 74.9(5) . . ?
O2 Cs1 C5 22.4(5) . . ?
O5 Cs1 C5 93.4(7) . . ?
O1 Cs1 C5 80.6(6) . . ?
O6 Cs1 C5 141.0(6) . . ?
O4 Cs1 C5 124.1(5) . . ?
N2 Cs1 C5 41.9(7) . . ?
N1 Cs1 C5 137.9(6) . . ?
C2 Cs1 C5 99.1(6) . . ?
C17 Cs1 C5 160.3(5) . . ?
C4 Cs1 C5 38.8(7) . . ?
C1 N1 C18 114(2) . . ?
C1 N1 C12 112(2) . . ?
C18 N1 C12 105(2) . . ?
C1 N1 Cs1 113.1(17) . . ?
C18 N1 Cs1 103.8(17) . . ?
C12 N1 Cs1 109.2(17) . . ?
N1 C1 C2 111(2) . . ?
N1 C1 Cs1 47.4(14) . . ?
C2 C1 Cs1 68.4(14) . . ?
O1 C2 C1 108.6(18) . . ?
O1 C2 Cs1 52.1(11) . . ?
C1 C2 Cs1 88.5(14) . . ?
C2 O1 C3 110.3(16) . . ?
C2 O1 Cs1 105.7(13) . . ?
C3 O1 Cs1 108.8(13) . . ?
O1 C3 C4 107.5(18) . . ?
O1 C3 Cs1 48.9(10) . . ?
C4 C3 Cs1 75.2(13) . . ?
O2 C4 C3 109.4(19) . . ?
O2 C4 Cs1 49.9(12) . . ?
C3 C4 Cs1 80.7(14) . . ?
C4 O2 C5 118(2) . . ?
C4 O2 Cs1 109.4(16) . . ?
C5 O2 Cs1 107.0(15) . . ?
C6 C5 O2 114(2) . . ?
C6 C5 Cs1 83.8(17) . . ?
O2 C5 Cs1 50.6(12) . . ?
C5 C6 N2 113(2) . . ?
C5 C6 Cs1 73.8(16) . . ?
N2 C6 Cs1 51.8(12) . . ?
C13 N2 C7 111(2) . . ?
C13 N2 C6 113(2) . . ?
C7 N2 C6 112(2) . . ?
C13 N2 Cs1 109(2) . . ?
C7 N2 Cs1 106.2(18) . . ?
C6 N2 Cs1 105.7(14) . . ?
N2 C7 C8 122(3) . . ?
N2 C7 Cs1 52.1(13) . . ?
C8 C7 Cs1 77.4(19) . . ?
O3 C8 C7 110(3) . . ?
O3 C8 Cs1 45.5(11) . . ?
C7 C8 Cs1 80.2(16) . . ?
C8 O3 C9 118(2) . . ?
C8 O3 Cs1 115.6(15) . . ?
C9 O3 Cs1 110.8(14) . . ?
O3 C9 C10 113(2) . . ?
O3 C9 Cs1 47.7(10) . . ?
C10 C9 Cs1 76.2(12) . . ?
O4 C10 C9 111(2) . . ?
O4 C10 Cs1 52.2(13) . . ?
C9 C10 Cs1 80.8(13) . . ?
C10 O4 C11 108(2) . . ?
C10 O4 Cs1 106.6(17) . . ?
C11 O4 Cs1 106.3(14) . . ?
O4 C11 C12 108(2) . . ?
O4 C11 Cs1 52.3(12) . . ?
C12 C11 Cs1 84.7(15) . . ?
N1 C12 C11 110(2) . . ?
N1 C12 Cs1 49.4(14) . . ?
C11 C12 Cs1 70.5(16) . . ?
N2 C13 C14 116(3) . . ?
N2 C13 Cs1 50.2(16) . . ?
C14 C13 Cs1 74.6(19) . . ?
O5 C14 C13 104(2) . . ?
O5 C14 Cs1 48.7(11) . . ?
C13 C14 Cs1 81.7(18) . . ?
C14 O5 C15 114(2) . . ?
C14 O5 Cs1 110.0(15) . . ?
C15 O5 Cs1 109.0(16) . . ?
O5 C15 C16 111(2) . . ?
O5 C15 Cs1 49.2(11) . . ?
C16 C15 Cs1 78.0(13) . . ?
O6 C16 C15 110(3) . . ?
O6 C16 Cs1 50.1(11) . . ?
C15 C16 Cs1 79.2(15) . . ?
C17 O6 C16 114(2) . . ?
C17 O6 Cs1 107.3(12) . . ?
C16 O6 Cs1 107.7(15) . . ?
O6 C17 C18 110(2) . . ?
O6 C17 Cs1 51.4(11) . . ?
C18 C17 Cs1 83.4(15) . . ?
C17 C18 N1 119(2) . . ?
C17 C18 Cs1 73.8(15) . . ?
N1 C18 Cs1 53.7(14) . . ?
O11 Cs2 O9 101.3(6) . . ?
O11 Cs2 O7 136.0(5) . . ?
O9 Cs2 O7 116.4(5) . . ?
O11 Cs2 O8 99.0(5) . . ?
O9 Cs2 O8 93.3(5) . . ?
O7 Cs2 O8 59.0(5) . . ?
O11 Cs2 O10 126.5(4) . . ?
O9 Cs2 O10 59.4(6) . . ?
O7 Cs2 O10 93.4(5) . . ?
O8 Cs2 O10 129.0(4) . . ?
O11 Cs2 O12 60.3(6) . . ?
O9 Cs2 O12 139.5(4) . . ?
O7 Cs2 O12 98.4(4) . . ?
O8 Cs2 O12 123.5(4) . . ?
O10 Cs2 O12 100.7(5) . . ?
O11 Cs2 N4 61.1(6) . . ?
O9 Cs2 N4 60.0(6) . . ?
O7 Cs2 N4 119.0(5) . . ?
O8 Cs2 N4 60.5(5) . . ?
O10 Cs2 N4 119.0(5) . . ?
O12 Cs2 N4 121.0(6) . . ?
O11 Cs2 N3 120.3(6) . . ?
O9 Cs2 N3 119.2(6) . . ?
O7 Cs2 N3 60.1(5) . . ?
O8 Cs2 N3 118.7(5) . . ?
O10 Cs2 N3 60.4(6) . . ?
O12 Cs2 N3 60.4(6) . . ?
N4 Cs2 N3 178.6(6) . . ?
O11 Cs2 C35 77.7(7) . . ?
O9 Cs2 C35 127.7(5) . . ?
O7 Cs2 C35 94.9(6) . . ?
O8 Cs2 C35 138.9(5) . . ?
O10 Cs2 C35 79.2(6) . . ?
O12 Cs2 C35 22.1(7) . . ?
N4 Cs2 C35 138.2(7) . . ?
N3 Cs2 C35 43.1(7) . . ?
O11 Cs2 C26 79.4(7) . . ?
O9 Cs2 C26 22.5(7) . . ?
O7 Cs2 C26 133.3(6) . . ?
O8 Cs2 C26 91.6(5) . . ?
O10 Cs2 C26 77.3(7) . . ?
O12 Cs2 C26 128.3(5) . . ?
N4 Cs2 C26 42.4(7) . . ?
N3 Cs2 C26 137.2(7) . . ?
C35 Cs2 C26 126.8(5) . . ?
O11 Cs2 C29 140.3(6) . . ?
O9 Cs2 C29 78.2(7) . . ?
O7 Cs2 C29 72.9(6) . . ?
O8 Cs2 C29 120.8(5) . . ?
O10 Cs2 C29 22.6(5) . . ?
O12 Cs2 C29 94.1(6) . . ?
N4 Cs2 C29 137.8(7) . . ?
N3 Cs2 C29 41.3(6) . . ?
C35 Cs2 C29 72.3(8) . . ?
C26 Cs2 C29 98.3(7) . . ?
O11 Cs2 C28 128.4(5) . . ?
O9 Cs2 C28 40.0(8) . . ?
O7 Cs2 C28 95.6(6) . . ?
O8 Cs2 C28 112.5(7) . . ?
O10 Cs2 C28 21.5(8) . . ?
O12 Cs2 C28 121.3(7) . . ?
N4 Cs2 C28 99.9(7) . . ?
N3 Cs2 C28 79.3(7) . . ?
C35 Cs2 C28 100.3(8) . . ?
C26 Cs2 C28 60.6(8) . . ?
C29 Cs2 C28 38.2(8) . . ?
C36 N3 C19 107.0(19) . . ?
C36 N3 C30 107(2) . . ?
C19 N3 C30 115(3) . . ?
C36 N3 Cs2 107.6(18) . . ?
C19 N3 Cs2 108.7(15) . . ?
C30 N3 Cs2 111.1(18) . . ?
C20 C19 N3 116(2) . . ?
C20 C19 Cs2 70.1(14) . . ?
N3 C19 Cs2 49.7(13) . . ?
O7 C20 C19 113.7(18) . . ?
O7 C20 Cs2 52.0(10) . . ?
C19 C20 Cs2 87.9(13) . . ?
C21 O7 C20 113.9(16) . . ?
C21 O7 Cs2 112.4(16) . . ?
C20 O7 Cs2 105.8(12) . . ?
O7 C21 C22 109.5(17) . . ?
O7 C21 Cs2 47.9(11) . . ?
C22 C21 Cs2 76.1(12) . . ?
O8 C22 C21 109(2) . . ?
O8 C22 Cs2 50.8(12) . . ?
C21 C22 Cs2 79.8(13) . . ?
C22 O8 C23 112(2) . . ?
C22 O8 Cs2 107.8(16) . . ?
C23 O8 Cs2 107.2(13) . . ?
O8 C23 C24 108(2) . . ?
O8 C23 Cs2 50.4(12) . . ?
C24 C23 Cs2 83.2(16) . . ?
N4 C24 C23 109(3) . . ?
N4 C24 Cs2 48.4(14) . . ?
C23 C24 Cs2 73.3(17) . . ?
C31 N4 C24 106(2) . . ?
C31 N4 C25 109(2) . . ?
C24 N4 C25 109(2) . . ?
C31 N4 Cs2 108.7(17) . . ?
C24 N4 Cs2 110.2(16) . . ?
C25 N4 Cs2 112.7(16) . . ?
N4 C25 C26 107(3) . . ?
N4 C25 Cs2 46.1(13) . . ?
C26 C25 Cs2 67.4(16) . . ?
O9 C26 C25 111(2) . . ?
O9 C26 Cs2 51.8(12) . . ?
C25 C26 Cs2 89.4(15) . . ?
C27 O9 C26 114(2) . . ?
C27 O9 Cs2 112(2) . . ?
C26 O9 Cs2 105.6(16) . . ?
O9 C27 C28 109(3) . . ?
O9 C27 Cs2 47.6(14) . . ?
C28 C27 Cs2 75.3(16) . . ?
O10 C28 C27 112(2) . . ?
O10 C28 Cs2 52.8(15) . . ?
C27 C28 Cs2 81.1(17) . . ?
C28 O10 C29 115(2) . . ?
C28 O10 Cs2 106(2) . . ?
C29 O10 Cs2 104.0(13) . . ?
O10 C29 C30 113(2) . . ?
O10 C29 Cs2 53.4(12) . . ?
C30 C29 Cs2 89.5(16) . . ?
N3 C30 C29 104(3) . . ?
N3 C30 Cs2 47.7(15) . . ?
C29 C30 Cs2 67.1(16) . . ?
N4 C31 C32 113(2) . . ?
N4 C31 Cs2 49.7(14) . . ?
C32 C31 Cs2 72.1(16) . . ?
O11 C32 C31 111(2) . . ?
O11 C32 Cs2 51.0(11) . . ?
C31 C32 Cs2 84.4(16) . . ?
C32 O11 C33 118.0(19) . . ?
C32 O11 Cs2 107.0(12) . . ?
C33 O11 Cs2 107.3(14) . . ?
C34 C33 O11 112(2) . . ?
C34 C33 Cs2 80.9(14) . . ?
O11 C33 Cs2 50.4(11) . . ?
C33 C34 O12 106.4(18) . . ?
C33 C34 Cs2 76.6(14) . . ?
O12 C34 Cs2 51.4(11) . . ?
C35 O12 C34 112.4(18) . . ?
C35 O12 Cs2 102.5(18) . . ?
C34 O12 Cs2 106.6(14) . . ?
O12 C35 C36 111(2) . . ?
O12 C35 Cs2 55.4(15) . . ?
C36 C35 Cs2 87.5(17) . . ?
N3 C36 C35 112(2) . . ?
N3 C36 Cs2 50.8(15) . . ?
C35 C36 Cs2 69.0(17) . . ?
C39 C37 O13 115(5) . . ?
C39 C37 C38 130(5) . . ?
O13 C37 C38 115(4) . . ?

_refine_diff_density_max         1.072
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.182



####################################################################### 
# 
# 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_LuKrypt
_database_code_depnum_ccdc_archive 'CCDC 1940624'
loop_
_audit_author_name
_audit_author_address
'Markus Stroebele'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2019-07-15 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C108.20 H160.36 I42 Lu2 N16 O16.42 S9.42 W18'
_chemical_formula_sum            'C108.20 H160.36 I42 Lu2 N16 O16.42 S9.42 W18'
_chemical_formula_weight         11239.12

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.576(6)
_cell_length_b                   24.514(11)
_cell_length_c                   30.756(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.658(5)
_cell_angle_gamma                90
_cell_volume                     10763(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    799
_cell_measurement_theta_min      2.870
_cell_measurement_theta_max      25.86

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.468
_exptl_crystal_F_000             9807
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    16.640
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3189
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            160431
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.352
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19021
_reflns_number_gt                14684
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+1076.0609P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19021
_refine_ls_number_parameters     995
_refine_ls_number_restraints     315
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1722
_refine_ls_wR_factor_gt          0.1468
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT413_LuKrypt             
;
PROBLEM: Short Inter XH3 .. XHn     H3       ..H49A     .       1.75 Ang.  
RESPONSE: H49A belongs to a solvent molecule.
;
_vrf_PLAT973_LuKrypt             
;
PROBLEM: Check Calcd Positive Resid. Density on        W1       3.17 eA-3  
RESPONSE: Only medium quality of crystal.
;
_vrf_PLAT260_LuKrypt             
;
PROBLEM: Large Average Ueq of Residue Including        S4      0.318 Check 
RESPONSE: Disordered solvent molecule.
;
_vrf_PLAT342_LuKrypt             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04171 Ang.  
RESPONSE: Only medium quality of crystal.
;
_vrf_PLAT411_LuKrypt             
;
PROBLEM: Short Inter H...H Contact  H12B     ..H51A     .       1.86 Ang.  
RESPONSE: H51A belongs to a solvent molecule.
;
_vrf_PLAT420_LuKrypt             
;
PROBLEM: D-H Without Acceptor       O9       --H57      .     Please Check 
RESPONSE: This is a water molecule.
;
_vrf_PLAT971_LuKrypt             
;
PROBLEM: Check Calcd Resid. Dens.  0.84A   From W6              3.49 eA-3  
RESPONSE: Only medium quality of crystal.
;
_vrf_PLAT972_LuKrypt             
;
PROBLEM: Check Calcd Resid. Dens.  0.61A   From I17            -3.10 eA-3  
RESPONSE: Only medium quality of crystal.
;
# end Validation Reply Form 

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 0.47312(5) -0.01133(3) -0.06224(3) 0.01765(17) Uani 1 1 d . . . . .
W2 W 0.55139(5) -0.07059(3) 0.00816(3) 0.01690(17) Uani 1 1 d . . . . .
W3 W 0.38193(5) -0.02821(3) 0.00470(3) 0.01755(17) Uani 1 1 d . . . . .
I1 I 0.29432(9) 0.03263(5) -0.06830(4) 0.0230(3) Uani 1 1 d . . . . .
I2 I 0.40178(9) -0.11505(5) -0.05175(4) 0.0213(3) Uani 1 1 d . . . . .
I3 I 0.34940(9) 0.05645(5) 0.06115(4) 0.0219(3) Uani 1 1 d . . . . .
I4 I 0.45937(9) -0.09121(5) 0.07908(4) 0.0216(3) Uani 1 1 d . . . . .
I5 I 0.42961(11) -0.02678(6) -0.15588(5) 0.0313(3) Uani 1 1 d . . . . .
I6 I 0.62923(10) -0.17664(6) 0.01977(5) 0.0281(3) Uani 1 1 d . . . . .
I7 I 0.20434(10) -0.07017(6) 0.01085(5) 0.0311(3) Uani 1 1 d . . . . .
W4 W -0.04600(6) -0.17221(4) 0.34265(3) 0.0287(2) Uani 1 1 d . . . . .
W5 W -0.15171(6) -0.16183(4) 0.40450(3) 0.0291(2) Uani 1 1 d . . . . .
W6 W -0.08577(6) -0.25948(4) 0.38760(3) 0.0290(2) Uani 1 1 d . . . . .
W7 W 0.08773(6) -0.21900(4) 0.40216(3) 0.0272(2) Uani 1 1 d . . . . .
W8 W 0.02157(7) -0.12189(4) 0.41932(3) 0.0311(2) Uani 1 1 d . . . . .
W9 W -0.01939(7) -0.20932(4) 0.46421(3) 0.0304(2) Uani 1 1 d . . . . .
I8 I -0.22831(10) -0.21360(7) 0.32432(5) 0.0359(4) Uani 1 1 d . . . . .
I9 I 0.02286(11) -0.27296(6) 0.32179(5) 0.0355(4) Uani 1 1 d . . . . .
I10 I 0.13441(11) -0.12873(7) 0.35533(6) 0.0374(4) Uani 1 1 d . . . . .
I11 I -0.11397(12) -0.06905(6) 0.35729(6) 0.0396(4) Uani 1 1 d . . . . .
I12 I -0.20039(11) -0.25188(7) 0.45086(6) 0.0383(4) Uani 1 1 d . . . . .
I13 I 0.05272(11) -0.31163(6) 0.44925(5) 0.0363(4) Uani 1 1 d . . . . .
I14 I 0.16264(11) -0.16866(7) 0.48286(5) 0.0395(4) Uani 1 1 d . . . . .
I15 I -0.08562(12) -0.10770(7) 0.48478(5) 0.0397(4) Uani 1 1 d . . . . .
I16 I -0.06855(14) -0.14521(9) 0.25234(6) 0.0559(5) Uani 1 1 d . . . . .
I17 I -0.32727(14) -0.11412(9) 0.40668(7) 0.0560(5) Uani 1 1 d . . . . .
I18 I -0.16407(13) -0.36376(7) 0.36461(7) 0.0518(5) Uani 1 1 d . . . . .
I19 I 0.26929(11) -0.25839(7) 0.39907(6) 0.0428(4) Uani 1 1 d . . . . .
I20 I 0.10232(16) -0.01897(8) 0.44238(8) 0.0631(6) Uani 1 1 d . . . . .
I21 I -0.00561(15) -0.23744(9) 0.55564(6) 0.0572(5) Uani 1 1 d . . . . .
Lu1 Lu 0.46865(7) -0.23256(4) 0.21336(3) 0.0337(2) Uani 1 1 d . . . . .
N1 N 0.5530(15) -0.2816(8) 0.1548(6) 0.036(5) Uani 1 1 d . . . . .
C1 C 0.5119(19) -0.3369(10) 0.1522(9) 0.043(6) Uani 1 1 d . . . . .
H1A H 0.5374 -0.3595 0.1307 0.052 Uiso 1 1 calc R U . . .
H1B H 0.4430 -0.3350 0.1425 0.052 Uiso 1 1 calc R U . . .
N2 N 0.5350(14) -0.3281(8) 0.2319(6) 0.036(5) Uani 1 1 d . . . . .
C2 C 0.5377(16) -0.3610(13) 0.1979(8) 0.045(7) Uani 1 1 d . . . . .
C3 C 0.569(2) -0.4160(11) 0.2049(10) 0.052(7) Uani 1 1 d . . . . .
H3 H 0.5700 -0.4396 0.1805 0.062 Uiso 1 1 calc R U . . .
C4 C 0.598(2) -0.4343(12) 0.2480(11) 0.058(8) Uani 1 1 d . . . . .
H4 H 0.6202 -0.4706 0.2536 0.070 Uiso 1 1 calc R U . . .
C5 C 0.5948(18) -0.4006(10) 0.2817(9) 0.042(7) Uani 1 1 d . . . . .
H5 H 0.6168 -0.4126 0.3114 0.051 Uiso 1 1 calc R U . . .
C6 C 0.5591(16) -0.3473(10) 0.2737(8) 0.034(5) Uani 1 1 d . . . . .
N3 N 0.5172(13) -0.2580(9) 0.2969(7) 0.039(5) Uani 1 1 d . . . . .
C7 C 0.5488(17) -0.3089(11) 0.3089(9) 0.041(6) Uani 1 1 d . . . . .
C8 C 0.564(2) -0.3246(11) 0.3539(9) 0.047(7) Uani 1 1 d . . . . .
H8 H 0.5829 -0.3610 0.3615 0.056 Uiso 1 1 calc R U . . .
C9 C 0.5530(18) -0.2897(11) 0.3868(9) 0.042(6) Uani 1 1 d . U . . .
H9 H 0.5649 -0.3010 0.4169 0.050 Uiso 1 1 calc R U . . .
C10 C 0.5230(17) -0.2359(11) 0.3743(8) 0.041(7) Uani 1 1 d . . . . .
H10 H 0.5151 -0.2095 0.3959 0.049 Uiso 1 1 calc R U . . .
C11 C 0.5055(18) -0.2228(11) 0.3286(8) 0.042(6) Uani 1 1 d . . . . .
C12 C 0.484(2) -0.1664(11) 0.3155(8) 0.044(6) Uani 1 1 d . . . . .
H12A H 0.5427 -0.1464 0.3161 0.053 Uiso 1 1 calc R U . . .
H12B H 0.4515 -0.1492 0.3375 0.053 Uiso 1 1 calc R U . . .
N4 N 0.4229(15) -0.1610(9) 0.2704(7) 0.043(5) Uani 1 1 d . U . . .
C13 C 0.5316(16) -0.2554(12) 0.1097(8) 0.040(6) Uani 1 1 d . . . . .
H13A H 0.5465 -0.2813 0.0874 0.048 Uiso 1 1 calc R U . . .
H13B H 0.5714 -0.2227 0.1098 0.048 Uiso 1 1 calc R U . . .
N5 N 0.3870(14) -0.2279(8) 0.1300(6) 0.032(5) Uani 1 1 d . . . . .
C14 C 0.4293(18) -0.2391(9) 0.0970(8) 0.038(6) Uani 1 1 d . . . . .
C15 C 0.389(2) -0.2366(11) 0.0527(8) 0.046(7) Uani 1 1 d . . . . .
H15 H 0.4225 -0.2482 0.0309 0.055 Uiso 1 1 calc R U . . .
C16 C 0.3006(17) -0.2172(10) 0.0407(8) 0.038(6) Uani 1 1 d . . . . .
H16 H 0.2713 -0.2147 0.0102 0.046 Uiso 1 1 calc R U . . .
C17 C 0.253(2) -0.2011(10) 0.0734(9) 0.046(7) Uani 1 1 d . . . . .
H17 H 0.1926 -0.1855 0.0662 0.055 Uiso 1 1 calc R U . . .
C18 C 0.3002(18) -0.2089(10) 0.1184(8) 0.037(6) Uani 1 1 d . . . . .
N6 N 0.3041(14) -0.1919(8) 0.1975(6) 0.033(4) Uani 1 1 d . . . . .
C19 C 0.2486(17) -0.1939(11) 0.1550(10) 0.047(7) Uani 1 1 d . . . . .
C20 C 0.157(2) -0.1810(11) 0.1488(8) 0.048(7) Uani 1 1 d . . . . .
H20 H 0.1203 -0.1803 0.1195 0.057 Uiso 1 1 calc R U . . .
C21 C 0.1116(19) -0.1682(14) 0.1855(11) 0.059(8) Uani 1 1 d . . . . .
H21 H 0.0464 -0.1611 0.1814 0.071 Uiso 1 1 calc R U . . .
C22 C 0.170(2) -0.1672(13) 0.2263(9) 0.058(8) Uani 1 1 d . . . . .
H22 H 0.1448 -0.1584 0.2517 0.070 Uiso 1 1 calc R U . . .
C23 C 0.2661(17) -0.1791(11) 0.2312(9) 0.042(6) Uani 1 1 d . . . . .
C24 C 0.3279(19) -0.1795(13) 0.2772(9) 0.051(7) Uani 1 1 d . . . . .
H24A H 0.3033 -0.1543 0.2972 0.061 Uiso 1 1 calc R U . . .
H24B H 0.3316 -0.2167 0.2900 0.061 Uiso 1 1 calc R U . . .
C25 C 0.6586(18) -0.2874(11) 0.1676(9) 0.043(6) Uani 1 1 d . . . . .
H25A H 0.6765 -0.3053 0.1970 0.052 Uiso 1 1 calc R U . . .
H25B H 0.6820 -0.3098 0.1454 0.052 Uiso 1 1 calc R U . . .
O1 O 0.6263(12) -0.2146(7) 0.2287(5) 0.041(4) Uani 1 1 d . . . . .
N7 N 0.6707(14) -0.1957(8) 0.1970(6) 0.034(4) Uani 1 1 d . U . . .
C26 C 0.6997(17) -0.2311(11) 0.1695(9) 0.041(6) Uani 1 1 d . . . . .
C27 C 0.757(2) -0.2128(14) 0.1409(9) 0.053(8) Uani 1 1 d . . . . .
H27 H 0.7795 -0.2379 0.1221 0.063 Uiso 1 1 calc R U . . .
C28 C 0.779(2) -0.1607(15) 0.1401(10) 0.064(10) Uani 1 1 d . . . . .
H28 H 0.8199 -0.1489 0.1216 0.077 Uiso 1 1 calc R U . . .
C29 C 0.743(2) -0.1229(14) 0.1661(10) 0.062(10) Uani 1 1 d . . . . .
H29 H 0.7587 -0.0854 0.1650 0.074 Uiso 1 1 calc R U . . .
C30 C 0.6837(19) -0.1408(12) 0.1938(9) 0.052(8) Uani 1 1 d . . . . .
O2 O 0.4989(12) -0.1447(7) 0.1943(5) 0.038(4) Uani 1 1 d . U . . .
N8 N 0.5510(17) -0.1116(9) 0.2236(7) 0.045(6) Uani 1 1 d . . . . .
C31 C 0.645(2) -0.1056(10) 0.2237(8) 0.042(7) Uani 1 1 d . . . . .
C32 C 0.694(2) -0.0662(11) 0.2503(10) 0.055(9) Uani 1 1 d . . . . .
H32 H 0.7575 -0.0594 0.2491 0.066 Uiso 1 1 calc R U . . .
C33 C 0.654(3) -0.0375(11) 0.2775(11) 0.063(10) Uani 1 1 d . . . . .
H33 H 0.6903 -0.0103 0.2954 0.075 Uiso 1 1 calc R U . . .
C34 C 0.561(2) -0.0455(12) 0.2810(9) 0.058(9) Uani 1 1 d . . . . .
H34 H 0.5336 -0.0253 0.3015 0.070 Uiso 1 1 calc R U . . .
C35 C 0.510(2) -0.0842(11) 0.2533(9) 0.045(6) Uani 1 1 d . U . . .
C36 C 0.416(2) -0.1036(11) 0.2582(9) 0.053(8) Uani 1 1 d . . . . .
H36A H 0.3945 -0.0821 0.2813 0.064 Uiso 1 1 calc R U . . .
H36B H 0.3710 -0.0987 0.2298 0.064 Uiso 1 1 calc R U . . .
O3 O 0.3576(13) -0.2944(8) 0.2207(7) 0.057(6) Uani 1 1 d . . . . .
S1 S 0.2842(8) -0.3274(5) 0.2308(5) 0.111(5) Uani 1 1 d . . . . .
C37 C 0.324(3) -0.3926(18) 0.242(2) 0.14(3) Uani 1 1 d . . . . .
H37A H 0.2741 -0.4154 0.2486 0.216 Uiso 1 1 calc R U . . .
H37B H 0.3449 -0.4073 0.2155 0.216 Uiso 1 1 calc R U . . .
H37C H 0.3773 -0.3923 0.2670 0.216 Uiso 1 1 calc R U . . .
C38A C 0.276(7) -0.326(4) 0.287(3) 0.12(3) Uani 0.55(5) 1 d . U P A 1
H38A H 0.2239 -0.3490 0.2911 0.181 Uiso 0.55(5) 1 calc R U P A 1
H38B H 0.3343 -0.3385 0.3051 0.181 Uiso 0.55(5) 1 calc R U P A 1
H38C H 0.2636 -0.2880 0.2950 0.181 Uiso 0.55(5) 1 calc R U P A 1
C38B C 0.170(8) -0.317(5) 0.209(4) 0.12(3) Uani 0.45(5) 1 d . U P A 2
H38D H 0.1326 -0.3446 0.2203 0.181 Uiso 0.45(5) 1 calc R U P A 2
H38E H 0.1520 -0.2806 0.2166 0.181 Uiso 0.45(5) 1 calc R U P A 2
H38F H 0.1602 -0.3204 0.1763 0.181 Uiso 0.45(5) 1 calc R U P A 2
O4 O -0.012(2) 0.4919(11) 0.4285(12) 0.117(11) Uani 1 1 d D . . . .
S2 S 0.0048(5) 0.4239(3) 0.4195(3) 0.0512(18) Uani 1 1 d D . . . .
C39 C 0.0733(13) 0.4219(10) 0.3860(7) 0.031(5) Uani 1 1 d D . . . .
H39A H 0.0859 0.3838 0.3795 0.046 Uiso 1 1 calc R U . . .
H39B H 0.0445 0.4405 0.3585 0.046 Uiso 1 1 calc R U . . .
H39C H 0.1323 0.4400 0.3993 0.046 Uiso 1 1 calc R U . . .
C40 C 0.071(2) 0.4088(13) 0.4737(10) 0.057(8) Uani 1 1 d . . . . .
H40A H 0.0294 0.4098 0.4951 0.085 Uiso 1 1 calc R U . . .
H40B H 0.0984 0.3723 0.4737 0.085 Uiso 1 1 calc R U . . .
H40C H 0.1207 0.4358 0.4820 0.085 Uiso 1 1 calc R U . . .
O5 O -0.098(2) 0.0999(11) 0.2238(10) 0.092(4) Uani 1 1 d . U . . .
S3 S -0.0705(8) 0.0673(4) 0.1851(4) 0.089(3) Uani 1 1 d . U . . .
C41 C -0.123(3) 0.0093(16) 0.1917(15) 0.091(4) Uani 1 1 d . U . . .
H41A H -0.1127 -0.0169 0.1692 0.136 Uiso 1 1 calc R U . . .
H41B H -0.0982 -0.0054 0.2213 0.136 Uiso 1 1 calc R U . . .
H41C H -0.1908 0.0157 0.1884 0.136 Uiso 1 1 calc R U . . .
C42 C -0.159(3) 0.0857(16) 0.1392(14) 0.090(4) Uani 1 1 d . U . . .
H42A H -0.1482 0.0671 0.1125 0.135 Uiso 1 1 calc R U . . .
H42B H -0.2204 0.0749 0.1449 0.135 Uiso 1 1 calc R U . . .
H42C H -0.1581 0.1252 0.1347 0.135 Uiso 1 1 calc R U . . .
S4 S -0.907(2) 0.147(2) 0.3180(13) 0.32(2) Uani 0.87(5) 1 d D U P . .
O6 O -0.863(5) 0.146(5) 0.2777(19) 0.32(2) Uani 0.87(5) 1 d D U P . .
C43 C -0.977(7) 0.106(6) 0.344(4) 0.32(2) Uani 0.87(5) 1 d . U P . .
H43A H -0.9884 0.1241 0.3710 0.479 Uiso 0.87(5) 1 calc R U P . .
H43B H -1.0374 0.0989 0.3240 0.479 Uiso 0.87(5) 1 calc R U P . .
H43C H -0.9458 0.0707 0.3526 0.479 Uiso 0.87(5) 1 calc R U P . .
C44 C -0.820(8) 0.145(6) 0.359(4) 0.32(2) Uani 0.87(5) 1 d . U P . .
H44A H -0.8424 0.1455 0.3868 0.478 Uiso 0.87(5) 1 calc R U P . .
H44B H -0.7832 0.1118 0.3573 0.478 Uiso 0.87(5) 1 calc R U P . .
H44C H -0.7800 0.1771 0.3576 0.478 Uiso 0.87(5) 1 calc R U P . .
C45 C -0.206(3) 0.4920(17) 0.2032(16) 0.102(6) Uani 1 1 d . U . . .
H45A H -0.1579 0.5000 0.1861 0.153 Uiso 1 1 calc R U . . .
H45B H -0.2391 0.4584 0.1919 0.153 Uiso 1 1 calc R U . . .
H45C H -0.2511 0.5222 0.2001 0.153 Uiso 1 1 calc R U . . .
C46 C -0.163(3) 0.4849(18) 0.2500(16) 0.102(6) Uani 1 1 d . U . . .
H46A H -0.1284 0.5187 0.2611 0.123 Uiso 1 1 calc R U . . .
H46B H -0.1164 0.4548 0.2529 0.123 Uiso 1 1 calc R U . . .
O7 O -0.235(2) 0.4721(11) 0.2789(11) 0.100(6) Uani 1 1 d . U . . .
C47 C -0.197(3) 0.4747(18) 0.3232(16) 0.102(6) Uani 1 1 d . U . . .
H47A H -0.1741 0.5121 0.3312 0.122 Uiso 1 1 calc R U . . .
H47B H -0.1435 0.4492 0.3305 0.122 Uiso 1 1 calc R U . . .
C48 C -0.270(3) 0.4598(17) 0.3484(16) 0.101(6) Uani 1 1 d . U . . .
H48A H -0.2432 0.4615 0.3803 0.152 Uiso 1 1 calc R U . . .
H48B H -0.3224 0.4853 0.3412 0.152 Uiso 1 1 calc R U . . .
H48C H -0.2919 0.4227 0.3405 0.152 Uiso 1 1 calc R U . . .
C49 C 0.585(5) 0.035(3) 0.6418(17) 0.123(11) Uani 0.78(4) 1 d D U P . .
H49A H 0.5606 -0.0002 0.6493 0.185 Uiso 0.78(4) 1 calc R U P . .
H49B H 0.6516 0.0378 0.6557 0.185 Uiso 0.78(4) 1 calc R U P . .
H49C H 0.5504 0.0646 0.6526 0.185 Uiso 0.78(4) 1 calc R U P . .
C50 C 0.574(5) 0.039(2) 0.5942(17) 0.124(11) Uani 0.78(4) 1 d D U P . .
H50A H 0.5081 0.0394 0.5781 0.149 Uiso 0.78(4) 1 calc R U P . .
H50B H 0.6113 0.0121 0.5813 0.149 Uiso 0.78(4) 1 calc R U P . .
C51 C 0.617(5) 0.093(2) 0.5994(19) 0.124(11) Uani 0.78(4) 1 d D U P . .
H51A H 0.5759 0.1197 0.6108 0.149 Uiso 0.78(4) 1 calc R U P . .
H51B H 0.6787 0.0923 0.6198 0.149 Uiso 0.78(4) 1 calc R U P . .
C52 C 0.626(4) 0.107(3) 0.5555(17) 0.122(11) Uani 0.78(4) 1 d D U P . .
H52A H 0.6727 0.0790 0.5517 0.147 Uiso 0.78(4) 1 calc R U P . .
H52B H 0.6628 0.1407 0.5622 0.147 Uiso 0.78(4) 1 calc R U P . .
C53 C 0.585(5) 0.118(3) 0.5072(16) 0.124(11) Uani 0.78(4) 1 d D U P . .
H53A H 0.6311 0.1319 0.4902 0.149 Uiso 0.78(4) 1 calc R U P . .
H53B H 0.5482 0.0872 0.4915 0.149 Uiso 0.78(4) 1 calc R U P . .
C54 C 0.531(4) 0.159(2) 0.524(2) 0.124(11) Uani 0.78(4) 1 d D U P . .
H54A H 0.4905 0.1776 0.4985 0.186 Uiso 0.78(4) 1 calc R U P . .
H54B H 0.4917 0.1423 0.5423 0.186 Uiso 0.78(4) 1 calc R U P . .
H54C H 0.5728 0.1859 0.5410 0.186 Uiso 0.78(4) 1 calc R U P . .
S5 S -0.237(2) 0.0749(11) 0.3873(10) 0.251(18) Uani 0.84(4) 1 d D U P . .
O8 O -0.325(4) 0.064(2) 0.366(2) 0.252(18) Uani 0.84(4) 1 d D U P . .
C55 C -0.205(6) 0.042(3) 0.434(2) 0.251(18) Uani 0.84(4) 1 d D U P . .
H55A H -0.1408 0.0520 0.4479 0.377 Uiso 0.84(4) 1 calc R U P . .
H55B H -0.2472 0.0512 0.4542 0.377 Uiso 0.84(4) 1 calc R U P . .
H55C H -0.2083 0.0025 0.4284 0.377 Uiso 0.84(4) 1 calc R U P . .
C56 C -0.224(6) 0.1397(16) 0.402(3) 0.252(18) Uani 0.84(4) 1 d D U P . .
H56A H -0.1594 0.1461 0.4174 0.377 Uiso 0.84(4) 1 calc R U P . .
H56B H -0.2379 0.1627 0.3752 0.377 Uiso 0.84(4) 1 calc R U P . .
H56C H -0.2670 0.1489 0.4215 0.377 Uiso 0.84(4) 1 calc R U P . .
O9 O 0.657(6) -0.106(3) 0.549(3) 0.15(3) Uani 0.5 1 d . U P . .
H57 H 0.5934 -0.1164 0.5380 0.147 Uiso 0.5 1 d . U P . .
H58 H 0.6744 -0.1246 0.5750 0.147 Uiso 0.5 1 d . U P . .


_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 W3 2.6504(13) 3_655 ?
W1 W2 2.6650(13) . ?
W1 W2 2.6773(14) 3_655 ?
W1 W3 2.6989(14) . ?
W1 I4 2.7859(18) 3_655 ?
W1 I2 2.7905(18) . ?
W1 I1 2.7915(18) . ?
W1 I3 2.8074(18) 3_655 ?
W1 I5 2.846(2) . ?
W2 W3 2.6619(14) . ?
W2 W3 2.6689(15) 3_655 ?
W2 W1 2.6773(14) 3_655 ?
W2 I1 2.7684(16) 3_655 ?
W2 I2 2.7774(16) . ?
W2 I4 2.8276(18) . ?
W2 I3 2.8286(18) 3_655 ?
W2 I6 2.8300(19) . ?
W3 W1 2.6503(13) 3_655 ?
W3 W2 2.6690(15) 3_655 ?
W3 I1 2.7816(17) . ?
W3 I2 2.7987(17) . ?
W3 I4 2.8015(17) . ?
W3 I3 2.8069(17) . ?
W3 I7 2.8270(19) . ?
I1 W2 2.7684(16) 3_655 ?
I3 W1 2.8075(18) 3_655 ?
I3 W2 2.8286(18) 3_655 ?
I4 W1 2.7859(18) 3_655 ?
W4 W7 2.6502(14) . ?
W4 W8 2.6671(15) . ?
W4 W6 2.6737(16) . ?
W4 W5 2.6913(16) . ?
W4 I11 2.786(2) . ?
W4 I9 2.789(2) . ?
W4 I10 2.791(2) . ?
W4 I8 2.794(2) . ?
W4 I16 2.809(2) . ?
W5 W9 2.6487(14) . ?
W5 W8 2.6608(16) . ?
W5 W6 2.6696(16) . ?
W5 I12 2.796(2) . ?
W5 I15 2.797(2) . ?
W5 I8 2.798(2) . ?
W5 I11 2.812(2) . ?
W5 I17 2.827(2) . ?
W6 W9 2.6606(16) . ?
W6 W7 2.6689(16) . ?
W6 I8 2.7812(18) . ?
W6 I13 2.7852(18) . ?
W6 I12 2.815(2) . ?
W6 I9 2.830(2) . ?
W6 I18 2.830(2) . ?
W7 W8 2.6611(16) . ?
W7 W9 2.7093(16) . ?
W7 I14 2.790(2) . ?
W7 I9 2.794(2) . ?
W7 I13 2.795(2) . ?
W7 I10 2.798(2) . ?
W7 I19 2.837(2) . ?
W8 W9 2.6812(16) . ?
W8 I11 2.7744(19) . ?
W8 I14 2.7817(19) . ?
W8 I15 2.808(2) . ?
W8 I10 2.813(2) . ?
W8 I20 2.814(2) . ?
W9 I14 2.783(2) . ?
W9 I12 2.789(2) . ?
W9 I15 2.790(2) . ?
W9 I13 2.793(2) . ?
W9 I21 2.863(2) . ?
Lu1 O3 2.261(18) . ?
Lu1 O1 2.293(17) . ?
Lu1 O2 2.298(16) . ?
Lu1 N6 2.551(19) . ?
Lu1 N2 2.55(2) . ?
Lu1 N3 2.600(19) . ?
Lu1 N5 2.603(18) . ?
Lu1 N4 2.66(2) . ?
Lu1 N1 2.66(2) . ?
N1 C1 1.48(3) . ?
N1 C13 1.50(3) . ?
N1 C25 1.52(3) . ?
C1 C2 1.50(3) . ?
N2 C2 1.33(3) . ?
N2 C6 1.35(3) . ?
C2 C3 1.42(4) . ?
C3 C4 1.38(4) . ?
C4 C5 1.33(4) . ?
C5 C6 1.41(3) . ?
C6 C7 1.46(4) . ?
N3 C11 1.34(3) . ?
N3 C7 1.36(3) . ?
C7 C8 1.41(4) . ?
C8 C9 1.36(4) . ?
C9 C10 1.42(4) . ?
C10 C11 1.41(3) . ?
C11 C12 1.46(4) . ?
C12 N4 1.49(3) . ?
N4 C36 1.45(3) . ?
N4 C24 1.51(4) . ?
C13 C14 1.52(3) . ?
N5 C14 1.32(3) . ?
N5 C18 1.33(3) . ?
C14 C15 1.37(3) . ?
C15 C16 1.35(4) . ?
C16 C17 1.39(4) . ?
C17 C18 1.43(3) . ?
C18 C19 1.52(4) . ?
N6 C23 1.31(3) . ?
N6 C19 1.39(3) . ?
C19 C20 1.35(4) . ?
C20 C21 1.45(4) . ?
C21 C22 1.36(4) . ?
C22 C23 1.41(4) . ?
C23 C24 1.52(3) . ?
C25 C26 1.50(4) . ?
O1 N7 1.36(3) . ?
N7 C26 1.34(3) . ?
N7 C30 1.37(3) . ?
C26 C27 1.40(4) . ?
C27 C28 1.32(4) . ?
C28 C29 1.39(5) . ?
C29 C30 1.40(4) . ?
C30 C31 1.45(4) . ?
O2 N8 1.33(3) . ?
N8 C35 1.36(4) . ?
N8 C31 1.38(4) . ?
C31 C32 1.37(4) . ?
C32 C33 1.31(5) . ?
C33 C34 1.40(5) . ?
C34 C35 1.39(4) . ?
C35 C36 1.48(4) . ?
O3 S1 1.42(2) . ?
S1 C38B 1.68(12) . ?
S1 C37 1.71(5) . ?
S1 C38A 1.75(8) . ?
O4 S2 1.72(3) . ?
S2 C39 1.574(15) . ?
S2 C40 1.79(3) . ?
O5 S3 1.55(3) . ?
S3 C41 1.65(4) . ?
S3 C42 1.77(4) . ?
S4 O6 1.51(2) . ?
S4 C44 1.60(11) . ?
S4 C43 1.75(11) . ?
C45 C46 1.46(6) . ?
C46 O7 1.55(6) . ?
O7 C47 1.37(5) . ?
C47 C48 1.48(6) . ?
C49 C50 1.44(2) . ?
C50 C51 1.46(2) . ?
C51 C52 1.42(5) . ?
C52 C53 1.51(3) . ?
C53 C54 1.45(5) . ?
S5 O8 1.34(5) . ?
S5 C55 1.64(2) . ?
S5 C56 1.65(2) . ?

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 W2 60.28(4) 3_655 . ?
W3 W1 W2 59.95(3) 3_655 3_655 ?
W2 W1 W2 89.60(5) . 3_655 ?
W3 W1 W3 89.76(5) 3_655 . ?
W2 W1 W3 59.50(4) . . ?
W2 W1 W3 59.53(4) 3_655 . ?
W3 W1 I4 61.98(4) 3_655 3_655 ?
W2 W1 I4 122.25(4) . 3_655 ?
W2 W1 I4 62.30(4) 3_655 3_655 ?
W3 W1 I4 121.81(4) . 3_655 ?
W3 W1 I2 121.43(4) 3_655 . ?
W2 W1 I2 61.16(4) . . ?
W2 W1 I2 120.79(5) 3_655 . ?
W3 W1 I2 61.28(4) . . ?
I4 W1 I2 176.02(5) 3_655 . ?
W3 W1 I1 120.72(5) 3_655 . ?
W2 W1 I1 120.35(5) . . ?
W2 W1 I1 60.78(4) 3_655 . ?
W3 W1 I1 60.85(4) . . ?
I4 W1 I1 89.97(5) 3_655 . ?
I2 W1 I1 89.70(5) . . ?
W3 W1 I3 61.82(4) 3_655 3_655 ?
W2 W1 I3 62.18(4) . 3_655 ?
W2 W1 I3 121.77(4) 3_655 3_655 ?
W3 W1 I3 121.68(4) . 3_655 ?
I4 W1 I3 89.91(5) 3_655 3_655 ?
I2 W1 I3 90.21(5) . 3_655 ?
I1 W1 I3 176.89(5) . 3_655 ?
W3 W1 I5 135.15(5) 3_655 . ?
W2 W1 I5 136.12(5) . . ?
W2 W1 I5 134.27(5) 3_655 . ?
W3 W1 I5 135.08(5) . . ?
I4 W1 I5 86.95(5) 3_655 . ?
I2 W1 I5 89.07(5) . . ?
I1 W1 I5 88.26(5) . . ?
I3 W1 I5 88.63(5) 3_655 . ?
W3 W2 W1 60.88(3) . . ?
W3 W2 W3 90.15(4) . 3_655 ?
W1 W2 W3 59.59(3) . 3_655 ?
W3 W2 W1 59.52(3) . 3_655 ?
W1 W2 W1 90.40(5) . 3_655 ?
W3 W2 W1 60.63(4) 3_655 3_655 ?
W3 W2 I1 121.16(5) . 3_655 ?
W1 W2 I1 121.08(5) . 3_655 ?
W3 W2 I1 61.50(4) 3_655 3_655 ?
W1 W2 I1 61.65(4) 3_655 3_655 ?
W3 W2 I2 61.89(4) . . ?
W1 W2 I2 61.65(4) . . ?
W3 W2 I2 121.23(4) 3_655 . ?
W1 W2 I2 121.40(5) 3_655 . ?
I1 W2 I2 176.43(5) 3_655 . ?
W3 W2 I4 61.29(4) . . ?
W1 W2 I4 122.16(5) . . ?
W3 W2 I4 121.35(4) 3_655 . ?
W1 W2 I4 60.73(4) 3_655 . ?
I1 W2 I4 89.58(5) 3_655 . ?
I2 W2 I4 90.59(5) . . ?
W3 W2 I3 122.25(4) . 3_655 ?
W1 W2 I3 61.38(4) . 3_655 ?
W3 W2 I3 61.32(4) 3_655 3_655 ?
W1 W2 I3 121.94(5) 3_655 3_655 ?
I1 W2 I3 89.56(5) 3_655 3_655 ?
I2 W2 I3 90.04(5) . 3_655 ?
I4 W2 I3 176.13(5) . 3_655 ?
W3 W2 I6 135.13(5) . . ?
W1 W2 I6 134.28(5) . . ?
W3 W2 I6 134.72(5) 3_655 . ?
W1 W2 I6 135.32(5) 3_655 . ?
I1 W2 I6 88.49(5) 3_655 . ?
I2 W2 I6 87.95(5) . . ?
I4 W2 I6 88.80(5) . . ?
I3 W2 I6 87.40(5) 3_655 . ?
W1 W3 W2 60.53(4) 3_655 . ?
W1 W3 W2 60.13(3) 3_655 3_655 ?
W2 W3 W2 89.85(4) . 3_655 ?
W1 W3 W1 90.24(5) 3_655 . ?
W2 W3 W1 59.61(3) . . ?
W2 W3 W1 59.83(3) 3_655 . ?
W1 W3 I1 121.12(5) 3_655 . ?
W2 W3 I1 120.83(5) . . ?
W2 W3 I1 61.01(4) 3_655 . ?
W1 W3 I1 61.22(4) . . ?
W1 W3 I2 121.60(5) 3_655 . ?
W2 W3 I2 61.08(4) . . ?
W2 W3 I2 120.80(5) 3_655 . ?
W1 W3 I2 60.97(4) . . ?
I1 W3 I2 89.73(5) . . ?
W1 W3 I4 61.39(4) 3_655 . ?
W2 W3 I4 62.27(4) . . ?
W2 W3 I4 121.50(4) 3_655 . ?
W1 W3 I4 121.88(5) . . ?
I1 W3 I4 176.52(5) . . ?
I2 W3 I4 90.69(5) . . ?
W1 W3 I3 61.84(4) 3_655 . ?
W2 W3 I3 122.36(4) . . ?
W2 W3 I3 62.14(4) 3_655 . ?
W1 W3 I3 121.95(5) . . ?
I1 W3 I3 89.74(5) . . ?
I2 W3 I3 176.07(5) . . ?
I4 W3 I3 89.61(5) . . ?
W1 W3 I7 134.88(5) 3_655 . ?
W2 W3 I7 135.25(5) . . ?
W2 W3 I7 134.90(5) 3_655 . ?
W1 W3 I7 134.88(5) . . ?
I1 W3 I7 88.39(5) . . ?
I2 W3 I7 88.60(5) . . ?
I4 W3 I7 88.17(5) . . ?
I3 W3 I7 87.49(5) . . ?
W2 I1 W3 57.49(4) 3_655 . ?
W2 I1 W1 57.57(4) 3_655 . ?
W3 I1 W1 57.93(4) . . ?
W2 I2 W1 57.19(4) . . ?
W2 I2 W3 57.03(4) . . ?
W1 I2 W3 57.75(4) . . ?
W3 I3 W1 56.34(3) . 3_655 ?
W3 I3 W2 56.54(4) . 3_655 ?
W1 I3 W2 56.44(4) 3_655 3_655 ?
W1 I4 W3 56.63(4) 3_655 . ?
W1 I4 W2 56.96(3) 3_655 . ?
W3 I4 W2 56.44(4) . . ?
W7 W4 W8 60.06(4) . . ?
W7 W4 W6 60.17(4) . . ?
W8 W4 W6 89.59(5) . . ?
W7 W4 W5 89.94(5) . . ?
W8 W4 W5 59.54(4) . . ?
W6 W4 W5 59.68(4) . . ?
W7 W4 I11 121.15(5) . . ?
W8 W4 I11 61.12(5) . . ?
W6 W4 I11 121.43(6) . . ?
W5 W4 I11 61.76(5) . . ?
W7 W4 I9 61.76(4) . . ?
W8 W4 I9 121.81(5) . . ?
W6 W4 I9 62.35(5) . . ?
W5 W4 I9 122.02(5) . . ?
I11 W4 I9 175.83(6) . . ?
W7 W4 I10 61.84(5) . . ?
W8 W4 I10 62.01(5) . . ?
W6 W4 I10 122.00(5) . . ?
W5 W4 I10 121.53(6) . . ?
I11 W4 I10 89.23(6) . . ?
I9 W4 I10 89.87(6) . . ?
W7 W4 I8 121.27(6) . . ?
W8 W4 I8 120.84(5) . . ?
W6 W4 I8 61.11(4) . . ?
W5 W4 I8 61.30(5) . . ?
I11 W4 I8 90.43(6) . . ?
I9 W4 I8 90.22(6) . . ?
I10 W4 I8 176.36(6) . . ?
W7 W4 I16 135.04(6) . . ?
W8 W4 I16 135.54(7) . . ?
W6 W4 I16 134.87(6) . . ?
W5 W4 I16 135.02(6) . . ?
I11 W4 I16 88.37(6) . . ?
I9 W4 I16 87.53(6) . . ?
I10 W4 I16 88.11(6) . . ?
I8 W4 I16 88.26(6) . . ?
W9 W5 W8 60.66(4) . . ?
W9 W5 W6 60.04(4) . . ?
W8 W5 W6 89.81(5) . . ?
W9 W5 W4 90.45(5) . . ?
W8 W5 W4 59.78(4) . . ?
W6 W5 W4 59.83(4) . . ?
W9 W5 I12 61.56(5) . . ?
W8 W5 I12 122.22(5) . . ?
W6 W5 I12 61.95(5) . . ?
W4 W5 I12 121.76(5) . . ?
W9 W5 I15 61.57(5) . . ?
W8 W5 I15 61.88(5) . . ?
W6 W5 I15 121.60(5) . . ?
W4 W5 I15 121.64(6) . . ?
I12 W5 I15 90.12(7) . . ?
W9 W5 I8 121.11(5) . . ?
W8 W5 I8 120.92(5) . . ?
W6 W5 I8 61.10(4) . . ?
W4 W5 I8 61.15(5) . . ?
I12 W5 I8 89.66(6) . . ?
I15 W5 I8 176.63(6) . . ?
W9 W5 I11 121.50(6) . . ?
W8 W5 I11 60.85(4) . . ?
W6 W5 I11 120.60(6) . . ?
W4 W5 I11 60.77(5) . . ?
I12 W5 I11 176.54(6) . . ?
I15 W5 I11 90.22(6) . . ?
I8 W5 I11 89.80(6) . . ?
W9 W5 I17 134.53(6) . . ?
W8 W5 I17 132.55(6) . . ?
W6 W5 I17 137.64(6) . . ?
W4 W5 I17 134.93(6) . . ?
I12 W5 I17 89.45(7) . . ?
I15 W5 I17 86.26(6) . . ?
I8 W5 I17 90.38(6) . . ?
I11 W5 I17 87.14(6) . . ?
W9 W6 W7 61.11(4) . . ?
W9 W6 W5 59.59(4) . . ?
W7 W6 W5 90.01(5) . . ?
W9 W6 W4 90.57(5) . . ?
W7 W6 W4 59.48(3) . . ?
W5 W6 W4 60.49(4) . . ?
W9 W6 I8 121.29(6) . . ?
W7 W6 I8 121.04(6) . . ?
W5 W6 I8 61.72(5) . . ?
W4 W6 I8 61.57(5) . . ?
W9 W6 I13 61.67(5) . . ?
W7 W6 I13 61.62(5) . . ?
W5 W6 I13 121.26(5) . . ?
W4 W6 I13 121.08(5) . . ?
I8 W6 I13 176.53(6) . . ?
W9 W6 I12 61.17(5) . . ?
W7 W6 I12 122.28(6) . . ?
W5 W6 I12 61.23(4) . . ?
W4 W6 I12 121.69(5) . . ?
I8 W6 I12 89.60(6) . . ?
I13 W6 I12 90.55(6) . . ?
W9 W6 I9 122.10(6) . . ?
W7 W6 I9 61.00(5) . . ?
W5 W6 I9 121.30(5) . . ?
W4 W6 I9 60.82(5) . . ?
I8 W6 I9 89.63(6) . . ?
I13 W6 I9 90.00(6) . . ?
I12 W6 I9 176.39(6) . . ?
W9 W6 I18 134.01(6) . . ?
W7 W6 I18 134.29(5) . . ?
W5 W6 I18 135.70(6) . . ?
W4 W6 I18 135.41(6) . . ?
I8 W6 I18 89.08(6) . . ?
I13 W6 I18 87.46(6) . . ?
I12 W6 I18 88.09(6) . . ?
I9 W6 I18 88.37(6) . . ?
W4 W7 W8 60.28(4) . . ?
W4 W7 W6 60.35(4) . . ?
W8 W7 W6 89.82(5) . . ?
W4 W7 W9 90.02(5) . . ?
W8 W7 W9 59.89(4) . . ?
W6 W7 W9 59.29(4) . . ?
W4 W7 I14 121.60(6) . . ?
W8 W7 I14 61.32(4) . . ?
W6 W7 I14 120.07(6) . . ?
W9 W7 I14 60.79(5) . . ?
W4 W7 I9 61.56(5) . . ?
W8 W7 I9 121.83(5) . . ?
W6 W7 I9 62.34(4) . . ?
W9 W7 I9 121.62(6) . . ?
I14 W7 I9 176.52(6) . . ?
W4 W7 I13 121.58(5) . . ?
W8 W7 I13 120.83(6) . . ?
W6 W7 I13 61.24(4) . . ?
W9 W7 I13 60.97(5) . . ?
I14 W7 I13 88.74(6) . . ?
I9 W7 I13 90.53(6) . . ?
W4 W7 I10 61.55(5) . . ?
W8 W7 I10 61.98(5) . . ?
W6 W7 I10 121.90(5) . . ?
W9 W7 I10 121.86(5) . . ?
I14 W7 I10 90.91(6) . . ?
I9 W7 I10 89.61(6) . . ?
I13 W7 I10 176.35(6) . . ?
W4 W7 I19 133.25(6) . . ?
W8 W7 I19 133.56(5) . . ?
W6 W7 I19 136.60(6) . . ?
W9 W7 I19 136.70(5) . . ?
I14 W7 I19 88.87(6) . . ?
I9 W7 I19 87.74(6) . . ?
I13 W7 I19 90.57(6) . . ?
I10 W7 I19 85.78(6) . . ?
W5 W8 W7 90.37(5) . . ?
W5 W8 W4 60.68(4) . . ?
W7 W8 W4 59.65(4) . . ?
W5 W8 W9 59.45(4) . . ?
W7 W8 W9 60.95(4) . . ?
W4 W8 W9 90.27(5) . . ?
W5 W8 I11 62.27(5) . . ?
W7 W8 I11 121.17(5) . . ?
W4 W8 I11 61.54(5) . . ?
W9 W8 I11 121.71(6) . . ?
W5 W8 I14 120.66(6) . . ?
W7 W8 I14 61.62(5) . . ?
W4 W8 I14 121.27(6) . . ?
W9 W8 I14 61.23(5) . . ?
I11 W8 I14 176.47(6) . . ?
W5 W8 I15 61.45(5) . . ?
W7 W8 I15 121.96(5) . . ?
W4 W8 I15 122.12(6) . . ?
W9 W8 I15 61.04(5) . . ?
I11 W8 I15 90.75(6) . . ?
I14 W8 I15 89.23(6) . . ?
W5 W8 I10 121.82(5) . . ?
W7 W8 I10 61.41(4) . . ?
W4 W8 I10 61.16(5) . . ?
W9 W8 I10 122.35(5) . . ?
I11 W8 I10 89.00(6) . . ?
I14 W8 I10 90.76(6) . . ?
I15 W8 I10 175.93(6) . . ?
W5 W8 I20 135.02(6) . . ?
W7 W8 I20 134.61(7) . . ?
W4 W8 I20 134.31(7) . . ?
W9 W8 I20 135.42(7) . . ?
I11 W8 I20 87.61(7) . . ?
I14 W8 I20 88.87(7) . . ?
I15 W8 I20 88.46(7) . . ?
I10 W8 I20 87.47(7) . . ?
W5 W9 W6 60.37(4) . . ?
W5 W9 W8 59.89(4) . . ?
W6 W9 W8 89.56(5) . . ?
W5 W9 W7 89.58(5) . . ?
W6 W9 W7 59.60(4) . . ?
W8 W9 W7 59.16(4) . . ?
W5 W9 I14 121.05(6) . . ?
W6 W9 I14 120.60(5) . . ?
W8 W9 I14 61.17(5) . . ?
W7 W9 I14 61.03(5) . . ?
W5 W9 I12 61.82(5) . . ?
W6 W9 I12 62.15(5) . . ?
W8 W9 I12 121.71(5) . . ?
W7 W9 I12 121.74(6) . . ?
I14 W9 I12 176.55(6) . . ?
W5 W9 I15 61.83(5) . . ?
W6 W9 I15 122.20(5) . . ?
W8 W9 I15 61.73(5) . . ?
W7 W9 I15 120.87(6) . . ?
I14 W9 I15 89.58(6) . . ?
I12 W9 I15 90.40(6) . . ?
W5 W9 I13 121.73(5) . . ?
W6 W9 I13 61.36(4) . . ?
W8 W9 I13 120.17(6) . . ?
W7 W9 I13 61.03(4) . . ?
I14 W9 I13 88.90(6) . . ?
I12 W9 I13 90.92(6) . . ?
I15 W9 I13 176.36(6) . . ?
W5 W9 I21 133.12(6) . . ?
W6 W9 I21 134.38(7) . . ?
W8 W9 I21 136.02(6) . . ?
W7 W9 I21 137.29(6) . . ?
I14 W9 I21 90.52(6) . . ?
I12 W9 I21 86.04(6) . . ?
I15 W9 I21 87.19(6) . . ?
I13 W9 I21 89.52(6) . . ?
W6 I8 W4 57.32(4) . . ?
W6 I8 W5 57.18(4) . . ?
W4 I8 W5 57.55(4) . . ?
W4 I9 W7 56.67(4) . . ?
W4 I9 W6 56.83(4) . . ?
W7 I9 W6 56.66(5) . . ?
W4 I10 W7 56.61(4) . . ?
W4 I10 W8 56.84(5) . . ?
W7 I10 W8 56.62(4) . . ?
W8 I11 W4 57.33(4) . . ?
W8 I11 W5 56.88(5) . . ?
W4 I11 W5 57.47(5) . . ?
W9 I12 W5 56.61(4) . . ?
W9 I12 W6 56.68(5) . . ?
W5 I12 W6 56.81(4) . . ?
W6 I13 W9 56.97(4) . . ?
W6 I13 W7 57.14(4) . . ?
W9 I13 W7 58.00(5) . . ?
W8 I14 W9 57.60(5) . . ?
W8 I14 W7 57.06(5) . . ?
W9 I14 W7 58.18(4) . . ?
W9 I15 W5 56.60(4) . . ?
W9 I15 W8 57.23(4) . . ?
W5 I15 W8 56.68(5) . . ?
O3 Lu1 O1 144.7(6) . . ?
O3 Lu1 O2 146.2(6) . . ?
O1 Lu1 O2 68.7(6) . . ?
O3 Lu1 N6 67.5(6) . . ?
O1 Lu1 N6 145.9(6) . . ?
O2 Lu1 N6 78.8(6) . . ?
O3 Lu1 N2 67.0(7) . . ?
O1 Lu1 N2 79.2(6) . . ?
O2 Lu1 N2 146.4(6) . . ?
N6 Lu1 N2 134.4(6) . . ?
O3 Lu1 N3 78.4(7) . . ?
O1 Lu1 N3 77.4(6) . . ?
O2 Lu1 N3 116.7(6) . . ?
N6 Lu1 N3 109.9(6) . . ?
N2 Lu1 N3 62.9(7) . . ?
O3 Lu1 N5 86.2(7) . . ?
O1 Lu1 N5 115.7(6) . . ?
O2 Lu1 N5 77.3(6) . . ?
N6 Lu1 N5 64.5(6) . . ?
N2 Lu1 N5 109.7(6) . . ?
N3 Lu1 N5 164.5(6) . . ?
O3 Lu1 N4 95.5(8) . . ?
O1 Lu1 N4 96.4(7) . . ?
O2 Lu1 N4 68.7(7) . . ?
N6 Lu1 N4 61.1(6) . . ?
N2 Lu1 N4 126.3(7) . . ?
N3 Lu1 N4 63.9(7) . . ?
N5 Lu1 N4 119.7(6) . . ?
O3 Lu1 N1 101.7(7) . . ?
O1 Lu1 N1 69.3(6) . . ?
O2 Lu1 N1 96.4(6) . . ?
N6 Lu1 N1 126.2(6) . . ?
N2 Lu1 N1 62.1(6) . . ?
N3 Lu1 N1 119.3(6) . . ?
N5 Lu1 N1 62.3(6) . . ?
N4 Lu1 N1 162.8(6) . . ?
C1 N1 C13 109.6(19) . . ?
C1 N1 C25 108(2) . . ?
C13 N1 C25 106.9(19) . . ?
C1 N1 Lu1 102.3(16) . . ?
C13 N1 Lu1 113.2(15) . . ?
C25 N1 Lu1 116.6(14) . . ?
N1 C1 C2 107(2) . . ?
C2 N2 C6 120(2) . . ?
C2 N2 Lu1 116.8(16) . . ?
C6 N2 Lu1 123.2(17) . . ?
N2 C2 C3 121(2) . . ?
N2 C2 C1 117(3) . . ?
C3 C2 C1 122(3) . . ?
C4 C3 C2 119(3) . . ?
C5 C4 C3 120(3) . . ?
C4 C5 C6 120(3) . . ?
N2 C6 C5 120(2) . . ?
N2 C6 C7 116(2) . . ?
C5 C6 C7 124(2) . . ?
C11 N3 C7 119(2) . . ?
C11 N3 Lu1 121.1(16) . . ?
C7 N3 Lu1 120.0(18) . . ?
N3 C7 C8 120(3) . . ?
N3 C7 C6 118(2) . . ?
C8 C7 C6 122(2) . . ?
C9 C8 C7 123(2) . . ?
C8 C9 C10 117(2) . . ?
C11 C10 C9 118(3) . . ?
N3 C11 C10 124(2) . . ?
N3 C11 C12 117(2) . . ?
C10 C11 C12 118(2) . . ?
C11 C12 N4 113(2) . . ?
C36 N4 C12 109(2) . . ?
C36 N4 C24 108(2) . . ?
C12 N4 C24 103(2) . . ?
C36 N4 Lu1 118.6(17) . . ?
C12 N4 Lu1 111.9(15) . . ?
C24 N4 Lu1 104.5(15) . . ?
N1 C13 C14 111(2) . . ?
C14 N5 C18 116(2) . . ?
C14 N5 Lu1 123.9(16) . . ?
C18 N5 Lu1 120.1(16) . . ?
N5 C14 C15 126(3) . . ?
N5 C14 C13 116(2) . . ?
C15 C14 C13 118(3) . . ?
C16 C15 C14 119(3) . . ?
C15 C16 C17 119(2) . . ?
C16 C17 C18 117(2) . . ?
N5 C18 C17 123(2) . . ?
N5 C18 C19 118(2) . . ?
C17 C18 C19 118(2) . . ?
C23 N6 C19 119(2) . . ?
C23 N6 Lu1 118.3(15) . . ?
C19 N6 Lu1 120.8(16) . . ?
C20 C19 N6 120(3) . . ?
C20 C19 C18 125(2) . . ?
N6 C19 C18 115(2) . . ?
C19 C20 C21 122(2) . . ?
C22 C21 C20 115(3) . . ?
C21 C22 C23 121(3) . . ?
N6 C23 C22 122(2) . . ?
N6 C23 C24 118(2) . . ?
C22 C23 C24 119(2) . . ?
N4 C24 C23 105(2) . . ?
C26 C25 N1 107(2) . . ?
N7 O1 Lu1 121.4(12) . . ?
C26 N7 O1 119(2) . . ?
C26 N7 C30 122(2) . . ?
O1 N7 C30 119(2) . . ?
N7 C26 C27 119(3) . . ?
N7 C26 C25 116(2) . . ?
C27 C26 C25 124(3) . . ?
C28 C27 C26 120(3) . . ?
C27 C28 C29 121(3) . . ?
C28 C29 C30 119(3) . . ?
N7 C30 C29 118(3) . . ?
N7 C30 C31 118(2) . . ?
C29 C30 C31 124(3) . . ?
N8 O2 Lu1 120.8(13) . . ?
O2 N8 C35 119(2) . . ?
O2 N8 C31 120(2) . . ?
C35 N8 C31 121(2) . . ?
C32 C31 N8 118(3) . . ?
C32 C31 C30 125(3) . . ?
N8 C31 C30 117(2) . . ?
C33 C32 C31 121(3) . . ?
C32 C33 C34 122(3) . . ?
C35 C34 C33 117(3) . . ?
N8 C35 C34 120(3) . . ?
N8 C35 C36 117(2) . . ?
C34 C35 C36 123(3) . . ?
N4 C36 C35 109(2) . . ?
S1 O3 Lu1 170.5(17) . . ?
O3 S1 C38B 123(4) . . ?
O3 S1 C37 109.3(19) . . ?
C38B S1 C37 119(4) . . ?
O3 S1 C38A 114(3) . . ?
C37 S1 C38A 86(4) . . ?
C39 S2 O4 105.6(15) . . ?
C39 S2 C40 108.1(12) . . ?
O4 S2 C40 96.9(17) . . ?
O5 S3 C41 99(2) . . ?
O5 S3 C42 102.6(19) . . ?
C41 S3 C42 91.9(19) . . ?
O6 S4 C44 104(5) . . ?
O6 S4 C43 140(7) . . ?
C44 S4 C43 94(6) . . ?
C45 C46 O7 112(4) . . ?
C47 O7 C46 112(4) . . ?
O7 C47 C48 109(4) . . ?
C49 C50 C51 90(4) . . ?
C52 C51 C50 103(5) . . ?
C51 C52 C53 152(7) . . ?
C54 C53 C52 85(2) . . ?
O8 S5 C55 114(3) . . ?
O8 S5 C56 112(3) . . ?
C55 S5 C56 104(5) . . ?

_refine_diff_density_max         3.911
_refine_diff_density_min         -3.094
_refine_diff_density_rms         0.455


