# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1035329'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 Cl4 Fe N7 O72 Si2 W18'
_chemical_formula_weight         6206.36

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'
Si Si 0.0817 0.0704 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   35.5945(2)
_cell_length_b                   14.48620(10)
_cell_length_c                   38.2599(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.90
_cell_angle_gamma                90
_cell_volume                     18036.32(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.286
_exptl_crystal_F_000             11100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    11.653
_shelx_estimated_absorpt_T_min   0.389
_shelx_estimated_absorpt_T_max   0.593
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_process_details   'HKL2000 DENZO SCALEPACK'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17087
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_v_R_equivalents   ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.733
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             17087
_reflns_number_gt                16341
_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       'Rigaku CrystalClear'
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (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)+(0.0268P)²+870.0007P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17087
_refine_ls_number_parameters     703
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.003
_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 0.49435(2) 0.33981(2) 0.55599(2) 0.02166(8) Uani 1 1 d . . . . .
W2 W 0.57612(2) 0.36080(2) 0.53384(2) 0.02213(8) Uani 1 1 d . . . . .
W3 W 0.64539(2) 0.55789(3) 0.57393(2) 0.02442(9) Uani 1 1 d . . . . .
W4 W 0.61938(2) 0.73489(3) 0.61388(2) 0.02545(9) Uani 1 1 d . . . . .
W5 W 0.53584(2) 0.69616(3) 0.64510(2) 0.02477(9) Uani 1 1 d . . . . .
W6 W 0.47188(2) 0.52085(3) 0.61238(2) 0.02520(9) Uani 1 1 d . . . . .
W7 W 0.56042(2) 0.36922(3) 0.66001(2) 0.02583(9) Uani 1 1 d . . . . .
W8 W 0.64223(2) 0.37593(3) 0.63884(2) 0.02599(9) Uani 1 1 d . . . . .
W9 W 0.62640(2) 0.55022(3) 0.68870(2) 0.02567(9) Uani 1 1 d . . . . .
Si1 Si 0.55987(6) 0.53383(15) 0.59255(6) 0.0148(4) Uani 1 1 d . . . . .
Fe1 Fe 0.5000 0.5000 0.5000 0.0175(3) Uani 1 2 d S . P . .
O1 O 0.46867(18) 0.3930(4) 0.50795(16) 0.0211(12) Uani 1 1 d . . . . .
O2 O 0.53692(18) 0.4105(4) 0.48998(17) 0.0236(13) Uani 1 1 d . . . . .
O3 O 0.6119(2) 0.6407(5) 0.52425(19) 0.0354(16) Uani 1 1 d . . . . .
O4 O 0.5968(2) 0.7933(5) 0.5695(2) 0.0334(15) Uani 1 1 d . . . . .
O5 O 0.4896(2) 0.7548(5) 0.59383(19) 0.0292(14) Uani 1 1 d . . . . .
O6 O 0.44153(19) 0.6033(5) 0.56949(18) 0.0281(14) Uani 1 1 d . . . . .
O7 O 0.4630(2) 0.2465(5) 0.55091(18) 0.0301(15) Uani 1 1 d . . . . .
O8 O 0.5984(2) 0.2829(5) 0.51449(19) 0.0314(15) Uani 1 1 d . . . . .
O9 O 0.6867(2) 0.5527(5) 0.5618(2) 0.0333(15) Uani 1 1 d . . . . .
O10 O 0.6502(2) 0.8191(5) 0.6429(2) 0.0337(16) Uani 1 1 d . . . . .
O11 O 0.5328(2) 0.7858(5) 0.6730(2) 0.0337(16) Uani 1 1 d . . . . .
O12 O 0.4322(2) 0.4922(5) 0.62451(19) 0.0341(16) Uani 1 1 d . . . . .
O13 O 0.53581(19) 0.2853(4) 0.54187(17) 0.0239(13) Uani 1 1 d . . . . .
O14 O 0.61076(18) 0.4667(4) 0.54111(17) 0.0233(13) Uani 1 1 d . . . . .
O15 O 0.66014(19) 0.6715(5) 0.60087(19) 0.0297(14) Uani 1 1 d . . . . .
O16 O 0.5717(2) 0.7450(4) 0.62495(18) 0.0263(14) Uani 1 1 d . . . . .
O17 O 0.4892(2) 0.6294(5) 0.64459(18) 0.0273(14) Uani 1 1 d . . . . .
O18 O 0.46941(18) 0.4308(4) 0.57662(17) 0.0245(13) Uani 1 1 d . . . . .
O19 O 0.53850(17) 0.4636(4) 0.55631(16) 0.0187(12) Uani 1 1 d . . . . .
O20 O 0.59065(18) 0.6028(4) 0.58371(17) 0.0211(12) Uani 1 1 d . . . . .
O21 O 0.52526(17) 0.5861(4) 0.60216(16) 0.0197(12) Uani 1 1 d . . . . .
O22 O 0.58773(17) 0.4740(4) 0.63086(16) 0.0195(12) Uani 1 1 d . . . . .
O23 O 0.53259(19) 0.3269(4) 0.60902(17) 0.0254(13) Uani 1 1 d . . . . .
O24 O 0.61033(18) 0.3422(4) 0.58870(17) 0.0240(13) Uani 1 1 d . . . . .
O25 O 0.66042(19) 0.4798(5) 0.61473(18) 0.0275(14) Uani 1 1 d . . . . .
O26 O 0.63692(19) 0.6380(4) 0.65955(18) 0.0271(14) Uani 1 1 d . . . . .
O27 O 0.5752(2) 0.6229(5) 0.67976(18) 0.0294(14) Uani 1 1 d . . . . .
O28 O 0.5153(2) 0.4505(5) 0.64948(17) 0.0261(14) Uani 1 1 d . . . . .
O29 O 0.6107(2) 0.3105(5) 0.65989(18) 0.0302(15) Uani 1 1 d . . . . .
O30 O 0.6614(2) 0.4570(5) 0.68306(18) 0.0286(14) Uani 1 1 d . . . . .
O31 O 0.5949(2) 0.4487(5) 0.69898(18) 0.0292(14) Uani 1 1 d . . . . .
O32 O 0.5500(2) 0.2852(5) 0.68605(19) 0.0375(17) Uani 1 1 d . . . . .
O33 O 0.6841(2) 0.3047(5) 0.65131(19) 0.0353(16) Uani 1 1 d . . . . .
O34 O 0.6559(2) 0.5834(5) 0.73475(19) 0.0342(16) Uani 1 1 d . . . . .
O35 O 0.5135(2) 0.7824(6) 0.5380(2) 0.0390(17) Uani 1 1 d . . . . .
O36 O 0.8854(5) 0.3160(11) 0.9923(4) 0.116(5) Uani 1 1 d . . . . .
N101 N 0.5349(3) 0.0396(7) 0.6156(3) 0.048(2) Uiso 1 1 d . . . . .
C101 C 0.5597(5) -0.0215(11) 0.6496(4) 0.064(3) Uiso 1 1 d . U . . .
C102 C 0.5880(5) 0.0364(12) 0.6849(5) 0.075(3) Uiso 1 1 d . U . . .
C103 C 0.6078(6) -0.0300(14) 0.7178(6) 0.090(4) Uiso 1 1 d . U . . .
C104 C 0.6281(9) 0.028(2) 0.7537(8) 0.137(7) Uiso 1 1 d . U . . .
C111 C 0.5630(4) 0.0972(9) 0.6023(4) 0.048(3) Uiso 1 1 d . . . . .
C112 C 0.5933(4) 0.0378(9) 0.5925(4) 0.052(3) Uiso 1 1 d . . . . .
C113 C 0.6177(4) 0.1017(10) 0.5775(4) 0.059(3) Uiso 1 1 d . . . . .
C114 C 0.6490(5) 0.0428(13) 0.5686(5) 0.078(5) Uiso 1 1 d . . . . .
C121 C 0.5090(4) -0.0273(9) 0.5844(4) 0.050(3) Uiso 1 1 d . . . . .
C122 C 0.4833(4) 0.0200(10) 0.5458(4) 0.056(3) Uiso 1 1 d . . . . .
C123 C 0.4478(5) -0.0409(12) 0.5201(5) 0.071(4) Uiso 1 1 d . . . . .
C124 C 0.4145(7) -0.0580(15) 0.5339(6) 0.099(6) Uiso 1 1 d . . . . .
C131 C 0.5088(4) 0.1075(9) 0.6260(4) 0.049(3) Uiso 1 1 d . . . . .
C132 C 0.4796(5) 0.0621(12) 0.6413(5) 0.069(4) Uiso 1 1 d . . . . .
C133 C 0.4506(7) 0.1357(16) 0.6443(6) 0.101(6) Uiso 1 1 d . . . . .
C134 C 0.4215(7) 0.0897(17) 0.6602(7) 0.107(7) Uiso 1 1 d . . . . .
N201 N 0.7382(3) 0.3088(7) 0.7795(3) 0.045(2) Uiso 1 1 d . . . . .
C201 C 0.7549(4) 0.2267(9) 0.8063(4) 0.050(3) Uiso 1 1 d . . . . .
C202 C 0.7400(5) 0.1351(10) 0.7880(4) 0.060(4) Uiso 1 1 d . . . . .
C203 C 0.7548(5) 0.0605(10) 0.8184(4) 0.061(4) Uiso 1 1 d . . . . .
C204 C 0.7340(5) 0.0565(11) 0.8457(5) 0.067(4) Uiso 1 1 d . . . . .
C211 C 0.7457(4) 0.3068(10) 0.7433(4) 0.055(3) Uiso 1 1 d . . . . .
C212 C 0.7911(5) 0.3017(12) 0.7506(5) 0.074(4) Uiso 1 1 d . . . . .
C213 C 0.7928(6) 0.3033(14) 0.7105(6) 0.090(5) Uiso 1 1 d . . . . .
C214 C 0.8355(9) 0.287(2) 0.7139(8) 0.137(9) Uiso 1 1 d . . . . .
C221 C 0.7575(4) 0.3917(9) 0.8042(4) 0.046(3) Uiso 1 1 d . . . . .
C222 C 0.7440(5) 0.4841(11) 0.7836(4) 0.065(4) Uiso 1 1 d . . . . .
C223 C 0.7651(6) 0.5638(13) 0.8112(5) 0.078(5) Uiso 1 1 d . . . . .
C224 C 0.8090(6) 0.5682(14) 0.8182(6) 0.091(6) Uiso 1 1 d . . . . .
C231 C 0.6905(6) 0.3139(13) 0.7651(5) 0.081(3) Uiso 1 1 d . U . . .
C232 C 0.6744(6) 0.3160(14) 0.7970(6) 0.086(3) Uiso 1 1 d . U . . .
C233 C 0.6278(6) 0.3079(14) 0.7815(6) 0.090(3) Uiso 1 1 d . U . . .
C234 C 0.6162(7) 0.2078(17) 0.7673(7) 0.107(4) Uiso 1 1 d . U . . .
N301 N 0.6878(3) 0.4134(7) 0.4765(3) 0.047(2) Uiso 1 1 d . . . . .
C301 C 0.7331(5) 0.4380(11) 0.4876(4) 0.064(4) Uiso 1 1 d . . . . .
C302 C 0.7519(5) 0.4993(11) 0.5203(4) 0.066(4) Uiso 1 1 d . . . . .
C303 C 0.7992(7) 0.5044(16) 0.5305(7) 0.105(7) Uiso 1 1 d . . . . .
C304 C 0.8214(9) 0.566(2) 0.5651(8) 0.134(9) Uiso 1 1 d . . . . .
C311 C 0.6807(4) 0.3705(9) 0.5106(4) 0.046(3) Uiso 1 1 d . . . . .
C312 C 0.7097(5) 0.2921(10) 0.5318(4) 0.061(4) Uiso 1 1 d . . . . .
C313 C 0.7061(4) 0.2773(10) 0.5703(4) 0.058(3) Uiso 1 1 d . . . . .
C314 C 0.7377(6) 0.2118(13) 0.5967(5) 0.079(5) Uiso 1 1 d . . . . .
C321 C 0.6807(5) 0.3436(12) 0.4454(5) 0.074(4) Uiso 1 1 d . . . . .
C322 C 0.6391(6) 0.3075(13) 0.4286(5) 0.080(5) Uiso 1 1 d . . . . .
C323 C 0.6378(5) 0.2305(12) 0.3976(5) 0.069(4) Uiso 1 1 d . . . . .
C324 C 0.5927(5) 0.2041(13) 0.3756(5) 0.078(5) Uiso 1 1 d . . . . .
C331 C 0.6608(4) 0.4997(9) 0.4668(3) 0.044(3) Uiso 1 1 d . . . . .
C332 C 0.6617(4) 0.5546(10) 0.4332(4) 0.057(3) Uiso 1 1 d . . . . .
C333 C 0.6385(5) 0.6467(12) 0.4316(5) 0.072(4) Uiso 1 1 d . . . . .
C334 C 0.6350(8) 0.6979(18) 0.3943(7) 0.121(8) Uiso 1 1 d . . . . .
N401 N 0.5000 0.5773(16) 0.7500 0.100(3) Uiso 1 2 d DS U P . .
C401 C 0.4917(11) 0.4913(16) 0.7710(9) 0.101(3) Uiso 0.5 1 d D U P . .
C402 C 0.5000 0.406(2) 0.7500 0.102(3) Uiso 1 2 d DS U P . .
C403 C 0.5139(13) 0.3250(18) 0.7789(8) 0.102(3) Uiso 0.5 1 d D U P . .
C404 C 0.5000 0.242(2) 0.7500 0.103(3) Uiso 1 2 d DS U P . .
C411 C 0.4937(13) 0.6689(19) 0.7689(11) 0.101(3) Uiso 0.5 1 d D U P . .
C412 C 0.5143(11) 0.751(2) 0.7571(12) 0.101(3) Uiso 0.5 1 d D U P . .
C413 C 0.5149(12) 0.853(2) 0.7680(12) 0.102(3) Uiso 0.5 1 d D U P . .
C414 C 0.4845(11) 0.934(3) 0.7506(13) 0.102(3) Uiso 0.5 1 d D U P . .
C421 C 0.5357(8) 0.577(3) 0.7364(10) 0.100(3) Uiso 0.5 1 d D U P . .
C422 C 0.5767(11) 0.543(3) 0.7699(11) 0.100(3) Uiso 0.5 1 d D U P . .
C423 C 0.6012(12) 0.608(3) 0.8041(12) 0.100(3) Uiso 0.5 1 d D U P . .
C424 C 0.6433(13) 0.558(3) 0.8249(14) 0.100(3) Uiso 0.5 1 d D U P . .
C431 C 0.5412(7) 0.579(3) 0.7888(7) 0.100(3) Uiso 0.5 1 d D U P . .
C432 C 0.5832(10) 0.579(3) 0.7853(12) 0.100(3) Uiso 0.5 1 d D U P . .
C433 C 0.6181(11) 0.565(3) 0.8263(11) 0.100(3) Uiso 0.5 1 d D U P . .
C434 C 0.6616(12) 0.570(3) 0.8263(14) 0.100(3) Uiso 0.5 1 d D U P . .
C1 C 0.7759(10) 0.261(2) 0.9289(9) 0.156(11) Uiso 1 1 d . . . . .
C2 C 0.7891(6) 0.3391(15) 0.9181(6) 0.095(6) Uiso 1 1 d . . . . .
Cl1 Cl 0.7589(2) 0.2754(5) 0.9662(2) 0.134(2) Uiso 1 1 d . . . . .
Cl2 Cl 0.75030(14) 0.4280(3) 0.89975(13) 0.0800(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O7 1.713(7) . ?
W1 O1 1.856(6) . ?
W1 O18 1.928(6) . ?
W1 O13 1.934(6) . ?
W1 O23 1.941(6) . ?
W1 O19 2.381(6) . ?
W2 O8 1.710(6) . ?
W2 O2 1.839(6) . ?
W2 O14 1.917(6) . ?
W2 O13 1.925(6) . ?
W2 O24 1.972(6) . ?
W2 O19 2.384(6) . ?
W3 O9 1.714(7) . ?
W3 O25 1.824(7) . ?
W3 O14 1.894(6) . ?
W3 O15 1.899(7) . ?
W3 O3 2.153(7) . ?
W3 O20 2.225(6) . ?
W4 O10 1.714(7) . ?
W4 O4 1.771(7) . ?
W4 O16 1.912(6) . ?
W4 O15 1.945(6) . ?
W4 O26 2.128(7) . ?
W4 O20 2.255(6) . ?
W5 O11 1.711(7) . ?
W5 O27 1.829(7) . ?
W5 O16 1.878(6) . ?
W5 O17 1.914(7) . ?
W5 O5 2.160(6) . ?
W5 O21 2.210(6) . ?
W6 O12 1.707(7) . ?
W6 O18 1.866(6) . ?
W6 O28 1.913(6) . ?
W6 O17 1.938(7) . ?
W6 O6 1.962(6) . ?
W6 O21 2.293(6) . ?
W7 O32 1.706(7) . ?
W7 O31 1.890(7) . ?
W7 O23 1.897(6) . ?
W7 O28 1.900(7) . ?
W7 O29 1.984(7) . ?
W7 O22 2.317(6) . ?
W8 O33 1.714(7) . ?
W8 O24 1.855(6) . ?
W8 O29 1.881(7) . ?
W8 O30 1.942(6) . ?
W8 O25 2.004(7) . ?
W8 O22 2.322(6) . ?
W9 O34 1.714(6) . ?
W9 O26 1.827(7) . ?
W9 O30 1.909(7) . ?
W9 O31 1.982(7) . ?
W9 O27 2.009(7) . ?
W9 O22 2.354(6) . ?
Si1 O21 1.610(6) . ?
Si1 O20 1.617(6) . ?
Si1 O19 1.637(6) . ?
Si1 O22 1.645(6) . ?
Fe1 O2 1.991(6) 5_666 ?
Fe1 O2 1.991(6) . ?
Fe1 O1 2.003(6) . ?
Fe1 O1 2.003(6) 5_666 ?
Fe1 O19 2.098(6) 5_666 ?
Fe1 O19 2.098(6) . ?
N101 C131 1.513(16) . ?
N101 C101 1.523(18) . ?
N101 C121 1.524(16) . ?
N101 C111 1.539(16) . ?
C101 C102 1.56(2) . ?
C102 C103 1.51(3) . ?
C103 C104 1.52(3) . ?
C111 C112 1.541(18) . ?
C112 C113 1.529(19) . ?
C113 C114 1.55(2) . ?
C121 C122 1.545(19) . ?
C122 C123 1.53(2) . ?
C123 C124 1.50(3) . ?
C131 C132 1.53(2) . ?
C132 C133 1.52(3) . ?
C133 C134 1.55(3) . ?
N201 C221 1.511(16) . ?
N201 C211 1.511(16) . ?
N201 C201 1.526(16) . ?
N201 C231 1.56(2) . ?
C201 C202 1.494(19) . ?
C202 C203 1.52(2) . ?
C203 C204 1.51(2) . ?
C211 C212 1.52(2) . ?
C212 C213 1.56(3) . ?
C213 C214 1.49(3) . ?
C221 C222 1.53(2) . ?
C222 C223 1.54(2) . ?
C223 C224 1.47(3) . ?
C231 C232 1.54(3) . ?
C232 C233 1.52(3) . ?
C233 C234 1.55(3) . ?
N301 C321 1.504(19) . ?
N301 C331 1.526(16) . ?
N301 C301 1.532(18) . ?
N301 C311 1.553(16) . ?
C301 C302 1.46(2) . ?
C302 C303 1.57(3) . ?
C303 C304 1.52(3) . ?
C311 C312 1.527(19) . ?
C312 C313 1.54(2) . ?
C313 C314 1.51(2) . ?
C321 C322 1.45(2) . ?
C322 C323 1.61(2) . ?
C323 C324 1.53(2) . ?
C331 C332 1.521(18) . ?
C332 C333 1.56(2) . ?
C333 C334 1.57(3) . ?
N401 C421 1.558(14) . ?
N401 C421 1.558(14) 2_656 ?
N401 C411 1.569(19) . ?
N401 C411 1.569(19) 2_656 ?
N401 C401 1.573(18) . ?
N401 C401 1.573(18) 2_656 ?
N401 C431 1.610(18) . ?
N401 C431 1.610(18) 2_656 ?
C401 C421 1.53(5) 2_656 ?
C401 C402 1.571(19) . ?
C401 C401 1.92(6) 2_656 ?
C402 C403 1.545(19) 2_656 ?
C402 C403 1.545(19) . ?
C402 C401 1.571(19) 2_656 ?
C403 C404 1.571(19) . ?
C403 C403 2.03(6) 2_656 ?
C404 C403 1.571(19) 2_656 ?
C411 C412 1.51(5) 2_656 ?
C411 C412 1.562(19) . ?
C411 C421 1.66(5) 2_656 ?
C411 C411 1.68(7) 2_656 ?
C411 C431 2.03(5) . ?
C412 C412 0.94(7) 2_656 ?
C412 C411 1.51(5) 2_656 ?
C412 C413 1.527(19) . ?
C412 C413 1.83(4) 2_656 ?
C413 C413 1.36(8) 2_656 ?
C413 C414 1.37(5) 2_656 ?
C413 C414 1.550(19) . ?
C413 C412 1.83(4) 2_656 ?
C414 C414 1.12(8) 2_656 ?
C414 C413 1.37(5) 2_656 ?
C421 C401 1.53(5) 2_656 ?
C421 C422 1.577(19) . ?
C421 C411 1.66(5) 2_656 ?
C421 C431 1.94(4) . ?
C421 C432 1.95(5) . ?
C422 C432 0.75(5) . ?
C422 C423 1.556(19) . ?
C422 C431 1.77(6) . ?
C423 C432 0.85(4) . ?
C423 C433 1.03(5) . ?
C423 C424 1.56(2) . ?
C423 C431 2.02(5) . ?
C424 C434 0.66(5) . ?
C424 C433 0.92(5) . ?
C431 C432 1.555(19) . ?
C432 C433 1.57(2) . ?
C433 C434 1.550(19) . ?
C1 C2 1.35(4) . ?
C1 Cl1 1.78(3) . ?
C2 Cl2 1.81(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
O7 W1 O1 100.3(3) . . ?
O7 W1 O18 101.5(3) . . ?
O1 W1 O18 89.9(3) . . ?
O7 W1 O13 100.5(3) . . ?
O1 W1 O13 91.0(3) . . ?
O18 W1 O13 157.5(3) . . ?
O7 W1 O23 101.0(3) . . ?
O1 W1 O23 158.5(3) . . ?
O18 W1 O23 83.2(3) . . ?
O13 W1 O23 87.8(3) . . ?
O7 W1 O19 173.3(3) . . ?
O1 W1 O19 75.6(2) . . ?
O18 W1 O19 84.0(2) . . ?
O13 W1 O19 74.5(2) . . ?
O23 W1 O19 83.4(2) . . ?
O8 W2 O2 100.2(3) . . ?
O8 W2 O14 102.0(3) . . ?
O2 W2 O14 91.4(3) . . ?
O8 W2 O13 101.6(3) . . ?
O2 W2 O13 91.7(3) . . ?
O14 W2 O13 155.3(2) . . ?
O8 W2 O24 100.1(3) . . ?
O2 W2 O24 159.6(3) . . ?
O14 W2 O24 82.6(3) . . ?
O13 W2 O24 86.1(3) . . ?
O8 W2 O19 174.2(3) . . ?
O2 W2 O19 75.8(2) . . ?
O14 W2 O19 82.5(2) . . ?
O13 W2 O19 74.6(2) . . ?
O24 W2 O19 84.0(2) . . ?
O9 W3 O25 102.6(3) . . ?
O9 W3 O14 100.9(3) . . ?
O25 W3 O14 91.2(3) . . ?
O9 W3 O15 96.1(3) . . ?
O25 W3 O15 98.8(3) . . ?
O14 W3 O15 157.9(3) . . ?
O9 W3 O3 90.8(3) . . ?
O25 W3 O3 165.1(3) . . ?
O14 W3 O3 79.9(3) . . ?
O15 W3 O3 85.9(3) . . ?
O9 W3 O20 164.7(3) . . ?
O25 W3 O20 90.6(3) . . ?
O14 W3 O20 86.3(2) . . ?
O15 W3 O20 74.0(2) . . ?
O3 W3 O20 77.1(2) . . ?
O10 W4 O4 101.7(3) . . ?
O10 W4 O16 101.2(3) . . ?
O4 W4 O16 94.4(3) . . ?
O10 W4 O15 98.8(3) . . ?
O4 W4 O15 94.4(3) . . ?
O16 W4 O15 155.9(3) . . ?
O10 W4 O26 92.3(3) . . ?
O4 W4 O26 166.0(3) . . ?
O16 W4 O26 82.0(3) . . ?
O15 W4 O26 84.1(3) . . ?
O10 W4 O20 167.0(3) . . ?
O4 W4 O20 88.8(3) . . ?
O16 W4 O20 85.4(2) . . ?
O15 W4 O20 72.5(2) . . ?
O26 W4 O20 77.4(2) . . ?
O11 W5 O27 102.2(3) . . ?
O11 W5 O16 101.3(3) . . ?
O27 W5 O16 93.8(3) . . ?
O11 W5 O17 96.7(3) . . ?
O27 W5 O17 97.0(3) . . ?
O16 W5 O17 156.6(3) . . ?
O11 W5 O5 92.9(3) . . ?
O27 W5 O5 164.9(3) . . ?
O16 W5 O5 82.8(3) . . ?
O17 W5 O5 81.4(3) . . ?
O11 W5 O21 167.5(3) . . ?
O27 W5 O21 88.3(3) . . ?
O16 W5 O21 84.6(2) . . ?
O17 W5 O21 75.1(2) . . ?
O5 W5 O21 76.8(2) . . ?
O12 W6 O18 103.4(3) . . ?
O12 W6 O28 100.2(3) . . ?
O18 W6 O28 87.5(3) . . ?
O12 W6 O17 96.3(3) . . ?
O18 W6 O17 160.3(3) . . ?
O28 W6 O17 90.4(3) . . ?
O12 W6 O6 98.0(3) . . ?
O18 W6 O6 88.0(3) . . ?
O28 W6 O6 161.8(3) . . ?
O17 W6 O6 87.9(3) . . ?
O12 W6 O21 168.7(3) . . ?
O18 W6 O21 87.7(2) . . ?
O28 W6 O21 82.6(2) . . ?
O17 W6 O21 72.6(2) . . ?
O6 W6 O21 79.6(2) . . ?
O32 W7 O31 101.5(3) . . ?
O32 W7 O23 102.9(3) . . ?
O31 W7 O23 155.5(3) . . ?
O32 W7 O28 101.6(3) . . ?
O31 W7 O28 90.7(3) . . ?
O23 W7 O28 86.5(3) . . ?
O32 W7 O29 96.1(3) . . ?
O31 W7 O29 88.0(3) . . ?
O23 W7 O29 87.4(3) . . ?
O28 W7 O29 162.2(3) . . ?
O32 W7 O22 168.8(3) . . ?
O31 W7 O22 73.5(2) . . ?
O23 W7 O22 82.1(2) . . ?
O28 W7 O22 88.6(2) . . ?
O29 W7 O22 74.0(2) . . ?
O33 W8 O24 103.2(3) . . ?
O33 W8 O29 100.3(3) . . ?
O24 W8 O29 95.1(3) . . ?
O33 W8 O30 99.3(3) . . ?
O24 W8 O30 155.8(3) . . ?
O29 W8 O30 89.6(3) . . ?
O33 W8 O25 100.0(3) . . ?
O24 W8 O25 84.1(3) . . ?
O29 W8 O25 159.3(3) . . ?
O30 W8 O25 83.2(3) . . ?
O33 W8 O22 172.2(3) . . ?
O24 W8 O22 84.0(2) . . ?
O29 W8 O22 75.7(2) . . ?
O30 W8 O22 74.1(2) . . ?
O25 W8 O22 83.6(2) . . ?
O34 W9 O26 103.9(3) . . ?
O34 W9 O30 99.1(3) . . ?
O26 W9 O30 96.8(3) . . ?
O34 W9 O31 99.5(3) . . ?
O26 W9 O31 155.4(3) . . ?
O30 W9 O31 86.9(3) . . ?
O34 W9 O27 99.5(3) . . ?
O26 W9 O27 85.8(3) . . ?
O30 W9 O27 160.1(3) . . ?
O31 W9 O27 82.9(3) . . ?
O34 W9 O22 168.2(3) . . ?
O26 W9 O22 86.5(2) . . ?
O30 W9 O22 73.8(2) . . ?
O31 W9 O22 71.1(2) . . ?
O27 W9 O22 86.6(2) . . ?
O21 Si1 O20 113.8(3) . . ?
O21 Si1 O19 110.5(3) . . ?
O20 Si1 O19 109.2(3) . . ?
O21 Si1 O22 106.6(3) . . ?
O20 Si1 O22 107.3(3) . . ?
O19 Si1 O22 109.4(3) . . ?
O2 Fe1 O2 180.0(3) 5_666 . ?
O2 Fe1 O1 91.3(2) 5_666 . ?
O2 Fe1 O1 88.7(2) . . ?
O2 Fe1 O1 88.7(2) 5_666 5_666 ?
O2 Fe1 O1 91.3(2) . 5_666 ?
O1 Fe1 O1 180.0(4) . 5_666 ?
O2 Fe1 O19 80.0(2) 5_666 5_666 ?
O2 Fe1 O19 100.0(2) . 5_666 ?
O1 Fe1 O19 100.2(2) . 5_666 ?
O1 Fe1 O19 79.8(2) 5_666 5_666 ?
O2 Fe1 O19 100.0(2) 5_666 . ?
O2 Fe1 O19 80.0(2) . . ?
O1 Fe1 O19 79.7(2) . . ?
O1 Fe1 O19 100.3(2) 5_666 . ?
O19 Fe1 O19 180.0(3) 5_666 . ?
W1 O1 Fe1 113.0(3) . . ?
W2 O2 Fe1 113.3(3) . . ?
W2 O13 W1 121.0(3) . . ?
W3 O14 W2 149.5(3) . . ?
W3 O15 W4 118.5(3) . . ?
W5 O16 W4 150.9(4) . . ?
W5 O17 W6 117.9(3) . . ?
W6 O18 W1 152.3(4) . . ?
Si1 O19 Fe1 126.8(3) . . ?
Si1 O19 W1 123.5(3) . . ?
Fe1 O19 W1 91.7(2) . . ?
Si1 O19 W2 123.9(3) . . ?
Fe1 O19 W2 90.9(2) . . ?
W1 O19 W2 89.61(19) . . ?
Si1 O20 W3 124.7(3) . . ?
Si1 O20 W4 128.5(3) . . ?
W3 O20 W4 95.0(2) . . ?
Si1 O21 W5 126.4(3) . . ?
Si1 O21 W6 127.5(3) . . ?
W5 O21 W6 94.2(2) . . ?
Si1 O22 W7 123.7(3) . . ?
Si1 O22 W8 127.5(3) . . ?
W7 O22 W8 91.6(2) . . ?
Si1 O22 W9 120.1(3) . . ?
W7 O22 W9 93.1(2) . . ?
W8 O22 W9 91.4(2) . . ?
W7 O23 W1 153.7(4) . . ?
W8 O24 W2 156.9(4) . . ?
W3 O25 W8 145.3(4) . . ?
W9 O26 W4 153.6(4) . . ?
W5 O27 W9 143.5(4) . . ?
W7 O28 W6 147.8(3) . . ?
W8 O29 W7 118.7(3) . . ?
W9 O30 W8 120.7(3) . . ?
W7 O31 W9 122.3(3) . . ?
C131 N101 C101 111.1(10) . . ?
C131 N101 C121 112.2(10) . . ?
C101 N101 C121 104.9(10) . . ?
C131 N101 C111 106.5(9) . . ?
C101 N101 C111 111.6(10) . . ?
C121 N101 C111 110.6(9) . . ?
N101 C101 C102 111.9(12) . . ?
C103 C102 C101 107.3(15) . . ?
C102 C103 C104 106.8(18) . . ?
N101 C111 C112 113.1(10) . . ?
C113 C112 C111 108.3(11) . . ?
C112 C113 C114 108.6(13) . . ?
N101 C121 C122 113.7(11) . . ?
C123 C122 C121 111.9(12) . . ?
C124 C123 C122 115.8(15) . . ?
N101 C131 C132 113.9(11) . . ?
C133 C132 C131 108.3(14) . . ?
C132 C133 C134 108.1(18) . . ?
C221 N201 C211 112.6(10) . . ?
C221 N201 C201 104.1(9) . . ?
C211 N201 C201 115.8(10) . . ?
C221 N201 C231 109.7(10) . . ?
C211 N201 C231 104.4(11) . . ?
C201 N201 C231 110.2(11) . . ?
C202 C201 N201 114.2(11) . . ?
C201 C202 C203 109.1(12) . . ?
C204 C203 C202 116.3(13) . . ?
N201 C211 C212 113.7(12) . . ?
C211 C212 C213 106.3(14) . . ?
C214 C213 C212 111.0(18) . . ?
N201 C221 C222 113.8(10) . . ?
C221 C222 C223 109.8(13) . . ?
C224 C223 C222 110.1(15) . . ?
C232 C231 N201 114.9(14) . . ?
C233 C232 C231 112.6(16) . . ?
C232 C233 C234 107.6(17) . . ?
C321 N301 C331 118.1(10) . . ?
C321 N301 C301 101.2(11) . . ?
C331 N301 C301 111.4(10) . . ?
C321 N301 C311 111.3(10) . . ?
C331 N301 C311 103.5(9) . . ?
C301 N301 C311 111.7(10) . . ?
C302 C301 N301 116.5(13) . . ?
C301 C302 C303 108.6(15) . . ?
C304 C303 C302 111.7(19) . . ?
C312 C311 N301 116.1(10) . . ?
C311 C312 C313 108.2(12) . . ?
C314 C313 C312 113.6(13) . . ?
C322 C321 N301 113.9(14) . . ?
C321 C322 C323 107.2(14) . . ?
C324 C323 C322 106.8(14) . . ?
C332 C331 N301 114.1(10) . . ?
C331 C332 C333 107.0(12) . . ?
C332 C333 C334 106.7(15) . . ?
C421 N401 C421 179(4) . 2_656 ?
C421 N401 C411 117(3) . . ?
C421 N401 C411 64(2) 2_656 . ?
C421 N401 C411 64(2) . 2_656 ?
C421 N401 C411 117(3) 2_656 2_656 ?
C411 N401 C411 65(3) . 2_656 ?
C421 N401 C401 121(2) . . ?
C421 N401 C401 58(2) 2_656 . ?
C411 N401 C401 110.0(17) . . ?
C411 N401 C401 175(2) 2_656 . ?
C421 N401 C401 58(2) . 2_656 ?
C421 N401 C401 121(2) 2_656 2_656 ?
C411 N401 C401 175(2) . 2_656 ?
C411 N401 C401 110.0(17) 2_656 2_656 ?
C401 N401 C401 75(2) . 2_656 ?
C421 N401 C431 75.4(18) . . ?
C421 N401 C431 104.6(18) 2_656 . ?
C411 N401 C431 79(2) . . ?
C411 N401 C431 100(2) 2_656 . ?
C401 N401 C431 80.1(11) . . ?
C401 N401 C431 101(2) 2_656 . ?
C421 N401 C431 104.6(18) . 2_656 ?
C421 N401 C431 75.4(18) 2_656 2_656 ?
C411 N401 C431 100(2) . 2_656 ?
C411 N401 C431 79(2) 2_656 2_656 ?
C401 N401 C431 101(2) . 2_656 ?
C401 N401 C431 80.1(11) 2_656 2_656 ?
C431 N401 C431 179(3) . 2_656 ?
C421 C401 C402 142(3) 2_656 . ?
C421 C401 N401 60.3(12) 2_656 . ?
C402 C401 N401 105(2) . . ?
C421 C401 C401 104(2) 2_656 2_656 ?
C402 C401 C401 52.3(12) . 2_656 ?
N401 C401 C401 52.4(12) . 2_656 ?
C403 C402 C403 82(3) 2_656 . ?
C403 C402 C401 153(2) 2_656 . ?
C403 C402 C401 107.7(16) . . ?
C403 C402 C401 107.7(16) 2_656 2_656 ?
C403 C402 C401 153(2) . 2_656 ?
C401 C402 C401 75(2) . 2_656 ?
C402 C403 C404 99(2) . . ?
C402 C403 C403 49.0(13) . 2_656 ?
C404 C403 C403 49.9(13) . 2_656 ?
C403 C404 C403 80(3) 2_656 . ?
C412 C411 C412 36(3) 2_656 . ?
C412 C411 N401 113(3) 2_656 . ?
C412 C411 N401 110(2) . . ?
C412 C411 C421 128(4) 2_656 2_656 ?
C412 C411 C421 158(3) . 2_656 ?
N401 C411 C421 57.6(12) . 2_656 ?
C412 C411 C411 58(2) 2_656 2_656 ?
C412 C411 C411 55.3(18) . 2_656 ?
N401 C411 C411 57.7(14) . 2_656 ?
C421 C411 C411 106(2) 2_656 2_656 ?
C412 C411 C431 132(3) 2_656 . ?
C412 C411 C431 101(3) . . ?
N401 C411 C431 51.3(12) . . ?
C421 C411 C431 85.1(19) 2_656 . ?
C411 C411 C431 81(2) 2_656 . ?
C412 C412 C411 75(3) 2_656 2_656 ?
C412 C412 C413 93(3) 2_656 . ?
C411 C412 C413 157(4) 2_656 . ?
C412 C412 C411 69(3) 2_656 . ?
C411 C412 C411 66(3) 2_656 . ?
C413 C412 C411 128(3) . . ?
C412 C412 C413 56.3(18) 2_656 2_656 ?
C411 C412 C413 112(3) 2_656 2_656 ?
C413 C412 C413 47(3) . 2_656 ?
C411 C412 C413 122(3) . 2_656 ?
C413 C413 C414 69(3) 2_656 2_656 ?
C413 C413 C412 79(2) 2_656 . ?
C414 C413 C412 133(4) 2_656 . ?
C413 C413 C414 56(2) 2_656 . ?
C414 C413 C414 45(3) 2_656 . ?
C412 C413 C414 133(4) . . ?
C413 C413 C412 54.8(15) 2_656 2_656 ?
C414 C413 C412 122(4) 2_656 2_656 ?
C412 C413 C412 31(2) . 2_656 ?
C414 C413 C412 103(3) . 2_656 ?
C414 C414 C413 76(3) 2_656 2_656 ?
C414 C414 C413 59(3) 2_656 . ?
C413 C414 C413 55(3) 2_656 . ?
C401 C421 N401 61.3(13) 2_656 . ?
C401 C421 C422 102(3) 2_656 . ?
N401 C421 C422 110(2) . . ?
C401 C421 C411 108(2) 2_656 2_656 ?
N401 C421 C411 58.3(13) . 2_656 ?
C422 C421 C411 132(4) . 2_656 ?
C401 C421 C431 89(2) 2_656 . ?
N401 C421 C431 53.5(11) . . ?
C422 C421 C431 59(2) . . ?
C411 C421 C431 85(2) 2_656 . ?
C401 C421 C432 116(3) 2_656 . ?
N401 C421 C432 100.7(19) . . ?
C422 C421 C432 21(2) . . ?
C411 C421 C432 111(3) 2_656 . ?
C431 C421 C432 47.2(11) . . ?
C432 C422 C423 15(4) . . ?
C432 C422 C421 109(5) . . ?
C423 C422 C421 121(4) . . ?
C432 C422 C431 61(4) . . ?
C423 C422 C431 74(2) . . ?
C421 C422 C431 70(2) . . ?
C432 C423 C433 113(6) . . ?
C432 C423 C422 13(3) . . ?
C433 C423 C422 106(4) . . ?
C432 C423 C424 116(5) . . ?
C433 C423 C424 35(3) . . ?
C422 C423 C424 104(3) . . ?
C432 C423 C431 46(3) . . ?
C433 C423 C431 108(4) . . ?
C422 C423 C431 58(2) . . ?
C424 C423 C431 137(3) . . ?
C434 C424 C433 157(10) . . ?
C434 C424 C423 129(8) . . ?
C433 C424 C423 39(3) . . ?
C432 C431 N401 118(2) . . ?
C432 C431 C422 25.0(19) . . ?
N401 C431 C422 99(2) . . ?
C432 C431 C421 67(2) . . ?
N401 C431 C421 51.1(10) . . ?
C422 C431 C421 50.1(13) . . ?
C432 C431 C423 23.3(18) . . ?
N401 C431 C423 137(3) . . ?
C422 C431 C423 48.0(13) . . ?
C421 C431 C423 87(2) . . ?
C432 C431 C411 130(3) . . ?
N401 C431 C411 49.5(12) . . ?
C422 C431 C411 131(2) . . ?
C421 C431 C411 84.4(17) . . ?
C423 C431 C411 127(2) . . ?
C422 C432 C423 153(7) . . ?
C422 C432 C431 94(5) . . ?
C423 C432 C431 111(5) . . ?
C422 C432 C433 124(6) . . ?
C423 C432 C433 37(4) . . ?
C431 C432 C433 108(3) . . ?
C422 C432 C421 50(4) . . ?
C423 C432 C421 152(6) . . ?
C431 C432 C421 66.0(19) . . ?
C433 C432 C421 170(4) . . ?
C424 C433 C423 106(5) . . ?
C424 C433 C434 10(5) . . ?
C423 C433 C434 103(4) . . ?
C424 C433 C432 111(5) . . ?
C423 C433 C432 30(3) . . ?
C434 C433 C432 112(3) . . ?
C424 C434 C433 14(6) . . ?
C2 C1 Cl1 115(2) . . ?
C1 C2 Cl2 114(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 W1 O1 Fe1 -173.9(3) . . . . ?
O18 W1 O1 Fe1 84.5(3) . . . . ?
O13 W1 O1 Fe1 -73.0(3) . . . . ?
O23 W1 O1 Fe1 13.6(9) . . . . ?
O19 W1 O1 Fe1 0.6(3) . . . . ?
O8 W2 O2 Fe1 175.3(3) . . . . ?
O14 W2 O2 Fe1 -82.3(3) . . . . ?
O13 W2 O2 Fe1 73.2(3) . . . . ?
O24 W2 O2 Fe1 -9.9(10) . . . . ?
O19 W2 O2 Fe1 -0.4(3) . . . . ?
O9 W3 O14 W2 132.3(7) . . . . ?
O25 W3 O14 W2 29.2(7) . . . . ?
O15 W3 O14 W2 -88.0(10) . . . . ?
O3 W3 O14 W2 -138.9(7) . . . . ?
O20 W3 O14 W2 -61.4(7) . . . . ?
O9 W3 O15 W4 166.7(4) . . . . ?
O25 W3 O15 W4 -89.5(4) . . . . ?
O14 W3 O15 W4 26.4(10) . . . . ?
O3 W3 O15 W4 76.3(4) . . . . ?
O20 W3 O15 W4 -1.4(3) . . . . ?
O11 W5 O16 W4 130.6(7) . . . . ?
O27 W5 O16 W4 27.4(8) . . . . ?
O17 W5 O16 W4 -90.0(10) . . . . ?
O5 W5 O16 W4 -137.8(8) . . . . ?
O21 W5 O16 W4 -60.5(7) . . . . ?
O12 W6 O18 W1 -133.1(8) . . . . ?
O28 W6 O18 W1 -33.3(8) . . . . ?
O17 W6 O18 W1 50.8(13) . . . . ?
O6 W6 O18 W1 129.1(8) . . . . ?
O21 W6 O18 W1 49.4(8) . . . . ?
O21 Si1 O19 Fe1 63.5(5) . . . . ?
O20 Si1 O19 Fe1 -62.4(5) . . . . ?
O22 Si1 O19 Fe1 -179.5(4) . . . . ?
O21 Si1 O19 W1 -59.1(4) . . . . ?
O20 Si1 O19 W1 175.1(3) . . . . ?
O22 Si1 O19 W1 57.9(4) . . . . ?
O21 Si1 O19 W2 -174.8(3) . . . . ?
O20 Si1 O19 W2 59.4(4) . . . . ?
O22 Si1 O19 W2 -57.8(4) . . . . ?
O21 Si1 O20 W3 174.8(3) . . . . ?
O19 Si1 O20 W3 -61.4(4) . . . . ?
O22 Si1 O20 W3 57.1(4) . . . . ?
O21 Si1 O20 W4 41.4(5) . . . . ?
O19 Si1 O20 W4 165.3(4) . . . . ?
O22 Si1 O20 W4 -76.2(4) . . . . ?
O20 Si1 O21 W5 -51.8(5) . . . . ?
O19 Si1 O21 W5 -175.0(3) . . . . ?
O22 Si1 O21 W5 66.2(5) . . . . ?
O20 Si1 O21 W6 175.3(3) . . . . ?
O19 Si1 O21 W6 52.1(5) . . . . ?
O22 Si1 O21 W6 -66.7(4) . . . . ?
O21 Si1 O22 W7 53.9(4) . . . . ?
O20 Si1 O22 W7 176.2(3) . . . . ?
O19 Si1 O22 W7 -65.5(4) . . . . ?
O21 Si1 O22 W8 177.6(4) . . . . ?
O20 Si1 O22 W8 -60.2(5) . . . . ?
O19 Si1 O22 W8 58.2(5) . . . . ?
O21 Si1 O22 W9 -63.6(4) . . . . ?
O20 Si1 O22 W9 58.6(4) . . . . ?
O19 Si1 O22 W9 176.9(3) . . . . ?
O32 W7 O23 W1 125.8(8) . . . . ?
O31 W7 O23 W1 -59.2(12) . . . . ?
O28 W7 O23 W1 24.8(8) . . . . ?
O29 W7 O23 W1 -138.5(8) . . . . ?
O22 W7 O23 W1 -64.3(8) . . . . ?
O33 W8 O24 W2 -133.1(9) . . . . ?
O29 W8 O24 W2 125.1(9) . . . . ?
O30 W8 O24 W2 24.7(14) . . . . ?
O25 W8 O24 W2 -34.1(9) . . . . ?
O22 W8 O24 W2 50.0(9) . . . . ?
O9 W3 O25 W8 -133.9(6) . . . . ?
O14 W3 O25 W8 -32.4(7) . . . . ?
O15 W3 O25 W8 127.8(6) . . . . ?
O3 W3 O25 W8 20.3(16) . . . . ?
O20 W3 O25 W8 53.9(6) . . . . ?
O34 W9 O26 W4 -133.5(8) . . . . ?
O30 W9 O26 W4 125.4(8) . . . . ?
O31 W9 O26 W4 28.0(13) . . . . ?
O27 W9 O26 W4 -34.8(8) . . . . ?
O22 W9 O26 W4 52.1(8) . . . . ?
O11 W5 O27 W9 -133.8(6) . . . . ?
O16 W5 O27 W9 -31.4(6) . . . . ?
O17 W5 O27 W9 127.8(6) . . . . ?
O5 W5 O27 W9 45.0(14) . . . . ?
O21 W5 O27 W9 53.1(6) . . . . ?
O32 W7 O28 W6 -131.0(7) . . . . ?
O31 W7 O28 W6 127.1(7) . . . . ?
O23 W7 O28 W6 -28.5(7) . . . . ?
O29 W7 O28 W6 41.4(13) . . . . ?
O22 W7 O28 W6 53.6(7) . . . . ?
O33 W8 O29 W7 172.3(4) . . . . ?
O24 W8 O29 W7 -83.3(4) . . . . ?
O30 W8 O29 W7 72.9(4) . . . . ?
O25 W8 O29 W7 3.6(10) . . . . ?
O22 W8 O29 W7 -0.8(3) . . . . ?
O32 W7 O31 W9 168.8(4) . . . . ?
O23 W7 O31 W9 -6.2(9) . . . . ?
O28 W7 O31 W9 -89.3(4) . . . . ?
O29 W7 O31 W9 73.0(4) . . . . ?
O22 W7 O31 W9 -0.9(3) . . . . ?
C131 N101 C101 C102 -57.7(15) . . . . ?
C121 N101 C101 C102 -179.2(11) . . . . ?
C111 N101 C101 C102 61.0(15) . . . . ?
N101 C101 C102 C103 174.5(13) . . . . ?
C101 C102 C103 C104 -168.6(17) . . . . ?
C131 N101 C111 C112 177.1(10) . . . . ?
C101 N101 C111 C112 55.7(14) . . . . ?
C121 N101 C111 C112 -60.7(13) . . . . ?
N101 C111 C112 C113 176.8(10) . . . . ?
C111 C112 C113 C114 178.5(12) . . . . ?
C131 N101 C121 C122 63.5(14) . . . . ?
C101 N101 C121 C122 -175.8(11) . . . . ?
C111 N101 C121 C122 -55.4(13) . . . . ?
N101 C121 C122 C123 -160.6(11) . . . . ?
C121 C122 C123 C124 67.2(18) . . . . ?
C101 N101 C131 C132 -56.5(14) . . . . ?
C121 N101 C131 C132 60.6(14) . . . . ?
C111 N101 C131 C132 -178.2(11) . . . . ?
N101 C131 C132 C133 -170.7(13) . . . . ?
C131 C132 C133 C134 -179.3(15) . . . . ?
C221 N201 C201 C202 -179.8(11) . . . . ?
C211 N201 C201 C202 -55.6(15) . . . . ?
C231 N201 C201 C202 62.6(14) . . . . ?
N201 C201 C202 C203 -173.7(11) . . . . ?
C201 C202 C203 C204 72.4(16) . . . . ?
C221 N201 C211 C212 61.0(15) . . . . ?
C201 N201 C211 C212 -58.6(15) . . . . ?
C231 N201 C211 C212 -180.0(13) . . . . ?
N201 C211 C212 C213 -178.3(13) . . . . ?
C211 C212 C213 C214 -173.3(18) . . . . ?
C211 N201 C221 C222 55.8(14) . . . . ?
C201 N201 C221 C222 -178.0(11) . . . . ?
C231 N201 C221 C222 -60.0(14) . . . . ?
N201 C221 C222 C223 179.7(12) . . . . ?
C221 C222 C223 C224 72.8(18) . . . . ?
C221 N201 C231 C232 -59.6(17) . . . . ?
C211 N201 C231 C232 179.5(14) . . . . ?
C201 N201 C231 C232 54.5(18) . . . . ?
N201 C231 C232 C233 -172.3(15) . . . . ?
C231 C232 C233 C234 71(2) . . . . ?
C321 N301 C301 C302 -174.5(13) . . . . ?
C331 N301 C301 C302 59.2(16) . . . . ?
C311 N301 C301 C302 -56.0(16) . . . . ?
N301 C301 C302 C303 172.0(14) . . . . ?
C301 C302 C303 C304 -179.0(18) . . . . ?
C321 N301 C311 C312 63.1(14) . . . . ?
C331 N301 C311 C312 -169.1(11) . . . . ?
C301 N301 C311 C312 -49.2(15) . . . . ?
N301 C311 C312 C313 164.5(11) . . . . ?
C311 C312 C313 C314 -171.2(12) . . . . ?
C331 N301 C321 C322 -57.7(18) . . . . ?
C301 N301 C321 C322 -179.4(14) . . . . ?
C311 N301 C321 C322 61.8(17) . . . . ?
N301 C321 C322 C323 -177.1(12) . . . . ?
C321 C322 C323 C324 -171.1(14) . . . . ?
C321 N301 C331 C332 -55.6(15) . . . . ?
C301 N301 C331 C332 60.8(14) . . . . ?
C311 N301 C331 C332 -179.0(10) . . . . ?
N301 C331 C332 C333 -171.1(11) . . . . ?
C331 C332 C333 C334 -173.6(14) . . . . ?
C421 N401 C401 C421 -179.6(17) . . . 2_656 ?
C411 N401 C401 C421 40(3) . . . 2_656 ?
C401 N401 C401 C421 -142(3) 2_656 . . 2_656 ?
C431 N401 C401 C421 114(2) . . . 2_656 ?
C431 N401 C401 C421 -65(2) 2_656 . . 2_656 ?
C421 N401 C401 C402 -38(3) . . . . ?
C421 N401 C401 C402 142(3) 2_656 . . . ?
C411 N401 C401 C402 -179(2) . . . . ?
C401 N401 C401 C402 0.002(14) 2_656 . . . ?
C431 N401 C401 C402 -104(2) . . . . ?
C431 N401 C401 C402 76.6(15) 2_656 . . . ?
C421 N401 C401 C401 -38(3) . . . 2_656 ?
C421 N401 C401 C401 142(3) 2_656 . . 2_656 ?
C411 N401 C401 C401 -179(2) . . . 2_656 ?
C431 N401 C401 C401 -104(2) . . . 2_656 ?
C431 N401 C401 C401 76.6(15) 2_656 . . 2_656 ?
C421 C401 C402 C403 -40(7) 2_656 . . 2_656 ?
N401 C401 C402 C403 -100(5) . . . 2_656 ?
C401 C401 C402 C403 -100(5) 2_656 . . 2_656 ?
C421 C401 C402 C403 -147(3) 2_656 . . . ?
N401 C401 C402 C403 152(2) . . . . ?
C401 C401 C402 C403 152(2) 2_656 . . . ?
C421 C401 C402 C401 60(3) 2_656 . . 2_656 ?
N401 C401 C402 C401 -0.002(17) . . . 2_656 ?
C403 C402 C403 C404 -0.002(15) 2_656 . . . ?
C401 C402 C403 C404 154.1(19) . . . . ?
C401 C402 C403 C404 -113(4) 2_656 . . . ?
C401 C402 C403 C403 154.1(19) . . . 2_656 ?
C401 C402 C403 C403 -113(4) 2_656 . . 2_656 ?
C402 C403 C404 C403 0.002(17) . . . 2_656 ?
C421 N401 C411 C412 59(4) . . . 2_656 ?
C421 N401 C411 C412 -122(4) 2_656 . . 2_656 ?
C411 N401 C411 C412 19.7(18) 2_656 . . 2_656 ?
C401 N401 C411 C412 -159(3) . . . 2_656 ?
C431 N401 C411 C412 126(3) . . . 2_656 ?
C431 N401 C411 C412 -53(3) 2_656 . . 2_656 ?
C421 N401 C411 C412 20(4) . . . . ?
C421 N401 C411 C412 -160(4) 2_656 . . . ?
C411 N401 C411 C412 -18.5(16) 2_656 . . . ?
C401 N401 C411 C412 163(3) . . . . ?
C431 N401 C411 C412 88(3) . . . . ?
C431 N401 C411 C412 -92(3) 2_656 . . . ?
C421 N401 C411 C421 -179.7(14) . . . 2_656 ?
C411 N401 C411 C421 141(4) 2_656 . . 2_656 ?
C401 N401 C411 C421 -37(2) . . . 2_656 ?
C431 N401 C411 C421 -112(2) . . . 2_656 ?
C431 N401 C411 C421 68(2) 2_656 . . 2_656 ?
C421 N401 C411 C411 39(4) . . . 2_656 ?
C421 N401 C411 C411 -141(4) 2_656 . . 2_656 ?
C401 N401 C411 C411 -179(2) . . . 2_656 ?
C431 N401 C411 C411 106(3) . . . 2_656 ?
C431 N401 C411 C411 -73(3) 2_656 . . 2_656 ?
C421 N401 C411 C431 -67(2) . . . . ?
C421 N401 C411 C431 112(2) 2_656 . . . ?
C411 N401 C411 C431 -106(3) 2_656 . . . ?
C401 N401 C411 C431 75.2(14) . . . . ?
C431 N401 C411 C431 -179.3(16) 2_656 . . . ?
N401 C411 C412 C412 102(5) . . . 2_656 ?
C421 C411 C412 C412 50(9) 2_656 . . 2_656 ?
C411 C411 C412 C412 83(5) 2_656 . . 2_656 ?
C431 C411 C412 C412 154(4) . . . 2_656 ?
C412 C411 C412 C411 -83(5) 2_656 . . 2_656 ?
N401 C411 C412 C411 19.1(17) . . . 2_656 ?
C421 C411 C412 C411 -32(7) 2_656 . . 2_656 ?
C431 C411 C412 C411 72(2) . . . 2_656 ?
C412 C411 C412 C413 77(4) 2_656 . . . ?
N401 C411 C412 C413 179(3) . . . . ?
C421 C411 C412 C413 127(7) 2_656 . . . ?
C411 C411 C412 C413 159(5) 2_656 . . . ?
C431 C411 C412 C413 -129(4) . . . . ?
C412 C411 C412 C413 19(3) 2_656 . . 2_656 ?
N401 C411 C412 C413 121(3) . . . 2_656 ?
C421 C411 C412 C413 70(8) 2_656 . . 2_656 ?
C411 C411 C412 C413 102(3) 2_656 . . 2_656 ?
C431 C411 C412 C413 174(3) . . . 2_656 ?
C412 C412 C413 C413 -36(6) 2_656 . . 2_656 ?
C411 C412 C413 C413 22(12) 2_656 . . 2_656 ?
C411 C412 C413 C413 -101(5) . . . 2_656 ?
C412 C412 C413 C414 -83(7) 2_656 . . 2_656 ?
C411 C412 C413 C414 -25(13) 2_656 . . 2_656 ?
C411 C412 C413 C414 -148(5) . . . 2_656 ?
C413 C412 C413 C414 -47(4) 2_656 . . 2_656 ?
C412 C412 C413 C414 -20(8) 2_656 . . . ?
C411 C412 C413 C414 38(13) 2_656 . . . ?
C411 C412 C413 C414 -86(6) . . . . ?
C413 C412 C413 C414 15(3) 2_656 . . . ?
C411 C412 C413 C412 58(8) 2_656 . . 2_656 ?
C411 C412 C413 C412 -66(5) . . . 2_656 ?
C413 C412 C413 C412 36(6) 2_656 . . 2_656 ?
C413 C413 C414 C414 -94(5) 2_656 . . 2_656 ?
C412 C413 C414 C414 -113(6) . . . 2_656 ?
C412 C413 C414 C414 -123(4) 2_656 . . 2_656 ?
C414 C413 C414 C413 94(5) 2_656 . . 2_656 ?
C412 C413 C414 C413 -18(4) . . . 2_656 ?
C412 C413 C414 C413 -29(2) 2_656 . . 2_656 ?
C411 N401 C421 C401 -177(2) . . . 2_656 ?
C411 N401 C421 C401 -138(3) 2_656 . . 2_656 ?
C401 N401 C421 C401 44(3) . . . 2_656 ?
C431 N401 C421 C401 113(3) . . . 2_656 ?
C431 N401 C421 C401 -68.3(19) 2_656 . . 2_656 ?
C411 N401 C421 C422 89(4) . . . . ?
C411 N401 C421 C422 128(4) 2_656 . . . ?
C401 N401 C421 C422 -49(4) . . . . ?
C401 N401 C421 C422 -94(3) 2_656 . . . ?
C431 N401 C421 C422 20(3) . . . . ?
C431 N401 C421 C422 -162(3) 2_656 . . . ?
C411 N401 C421 C411 -39(4) . . . 2_656 ?
C401 N401 C421 C411 -177(3) . . . 2_656 ?
C401 N401 C421 C411 138(3) 2_656 . . 2_656 ?
C431 N401 C421 C411 -109(3) . . . 2_656 ?
C431 N401 C421 C411 70(3) 2_656 . . 2_656 ?
C411 N401 C421 C431 70(2) . . . . ?
C411 N401 C421 C431 109(3) 2_656 . . . ?
C401 N401 C421 C431 -68.7(19) . . . . ?
C401 N401 C421 C431 -113(3) 2_656 . . . ?
C431 N401 C421 C431 179(3) 2_656 . . . ?
C411 N401 C421 C432 69(3) . . . . ?
C411 N401 C421 C432 108(3) 2_656 . . . ?
C401 N401 C421 C432 -69(3) . . . . ?
C401 N401 C421 C432 -114(3) 2_656 . . . ?
C431 N401 C421 C432 0(3) . . . . ?
C431 N401 C421 C432 178(3) 2_656 . . . ?
C401 C421 C422 C432 -131(6) 2_656 . . . ?
N401 C421 C422 C432 -67(7) . . . . ?
C411 C421 C422 C432 -2(8) 2_656 . . . ?
C431 C421 C422 C432 -49(6) . . . . ?
C401 C421 C422 C423 -139(4) 2_656 . . . ?
N401 C421 C422 C423 -75(5) . . . . ?
C411 C421 C422 C423 -10(6) 2_656 . . . ?
C431 C421 C422 C423 -57(4) . . . . ?
C432 C421 C422 C423 -8(5) . . . . ?
C401 C421 C422 C431 -82(2) 2_656 . . . ?
N401 C421 C422 C431 -18(3) . . . . ?
C411 C421 C422 C431 47(3) 2_656 . . . ?
C432 C421 C422 C431 49(6) . . . . ?
C421 C422 C423 C432 31(18) . . . . ?
C431 C422 C423 C432 -24(18) . . . . ?
C432 C422 C423 C433 125(20) . . . . ?
C421 C422 C423 C433 156(4) . . . . ?
C431 C422 C423 C433 101(4) . . . . ?
C432 C422 C423 C424 161(20) . . . . ?
C421 C422 C423 C424 -168(4) . . . . ?
C431 C422 C423 C424 137(4) . . . . ?
C432 C422 C423 C431 24(18) . . . . ?
C421 C422 C423 C431 55(3) . . . . ?
C432 C423 C424 C434 116(12) . . . . ?
C433 C423 C424 C434 -151(15) . . . . ?
C422 C423 C424 C434 111(11) . . . . ?
C431 C423 C424 C434 168(10) . . . . ?
C432 C423 C424 C433 -93(8) . . . . ?
C422 C423 C424 C433 -98(7) . . . . ?
C431 C423 C424 C433 -40(7) . . . . ?
C421 N401 C431 C432 1(4) . . . . ?
C421 N401 C431 C432 180(3) 2_656 . . . ?
C411 N401 C431 C432 -121(4) . . . . ?
C411 N401 C431 C432 -59(4) 2_656 . . . ?
C401 N401 C431 C432 126(4) . . . . ?
C401 N401 C431 C432 54(4) 2_656 . . . ?
C421 N401 C431 C422 -16(3) . . . . ?
C421 N401 C431 C422 163(3) 2_656 . . . ?
C411 N401 C431 C422 -138(3) . . . . ?
C411 N401 C431 C422 -76(3) 2_656 . . . ?
C401 N401 C431 C422 109(3) . . . . ?
C401 N401 C431 C422 36(2) 2_656 . . . ?
C421 N401 C431 C421 179(4) 2_656 . . . ?
C411 N401 C431 C421 -122(3) . . . . ?
C411 N401 C431 C421 -60(2) 2_656 . . . ?
C401 N401 C431 C421 126(3) . . . . ?
C401 N401 C431 C421 53(2) 2_656 . . . ?
C421 N401 C431 C423 18(4) . . . . ?
C421 N401 C431 C423 -163(4) 2_656 . . . ?
C411 N401 C431 C423 -104(4) . . . . ?
C411 N401 C431 C423 -42(4) 2_656 . . . ?
C401 N401 C431 C423 143(4) . . . . ?
C401 N401 C431 C423 71(4) 2_656 . . . ?
C421 N401 C431 C411 122(3) . . . . ?
C421 N401 C431 C411 -59(2) 2_656 . . . ?
C411 N401 C431 C411 62(3) 2_656 . . . ?
C401 N401 C431 C411 -112.8(17) . . . . ?
C401 N401 C431 C411 174(2) 2_656 . . . ?
C423 C422 C431 C432 7(5) . . . . ?
C421 C422 C431 C432 -125(6) . . . . ?
C432 C422 C431 N401 142(6) . . . . ?
C423 C422 C431 N401 149(3) . . . . ?
C421 C422 C431 N401 17(3) . . . . ?
C432 C422 C431 C421 125(6) . . . . ?
C423 C422 C431 C421 132(3) . . . . ?
C432 C422 C431 C423 -7(5) . . . . ?
C421 C422 C431 C423 -132(3) . . . . ?
C432 C422 C431 C411 100(6) . . . . ?
C423 C422 C431 C411 106(3) . . . . ?
C421 C422 C431 C411 -26(3) . . . . ?
C421 C422 C432 C423 -152(16) . . . . ?
C431 C422 C432 C423 153(20) . . . . ?
C423 C422 C432 C431 -153(20) . . . . ?
C421 C422 C432 C431 54(5) . . . . ?
C423 C422 C432 C433 -38(15) . . . . ?
C421 C422 C432 C433 169(3) . . . . ?
C431 C422 C432 C433 115(6) . . . . ?
C423 C422 C432 C421 152(16) . . . . ?
C431 C422 C432 C421 -54(5) . . . . ?
C433 C423 C432 C422 -58(21) . . . . ?
C424 C423 C432 C422 -20(21) . . . . ?
C431 C423 C432 C422 -152(21) . . . . ?
C433 C423 C432 C431 93(6) . . . . ?
C422 C423 C432 C431 152(21) . . . . ?
C424 C423 C432 C431 131(4) . . . . ?
C422 C423 C432 C433 58(21) . . . . ?
C424 C423 C432 C433 38(3) . . . . ?
C431 C423 C432 C433 -93(6) . . . . ?
C433 C423 C432 C421 171(7) . . . . ?
C422 C423 C432 C421 -131(25) . . . . ?
C424 C423 C432 C421 -151(7) . . . . ?
C431 C423 C432 C421 77(9) . . . . ?
N401 C431 C432 C422 -43(6) . . . . ?
C421 C431 C432 C422 -43(5) . . . . ?
C423 C431 C432 C422 167(9) . . . . ?
C411 C431 C432 C422 -103(6) . . . . ?
N401 C431 C432 C423 149(5) . . . . ?
C422 C431 C432 C423 -167(9) . . . . ?
C421 C431 C432 C423 150(6) . . . . ?
C411 C431 C432 C423 90(5) . . . . ?
N401 C431 C432 C433 -171(3) . . . . ?
C422 C431 C432 C433 -128(7) . . . . ?
C421 C431 C432 C433 -171(4) . . . . ?
C423 C431 C432 C433 39(4) . . . . ?
C411 C431 C432 C433 129(3) . . . . ?
N401 C431 C432 C421 -1(3) . . . . ?
C422 C431 C432 C421 43(5) . . . . ?
C423 C431 C432 C421 -150(6) . . . . ?
C411 C431 C432 C421 -60(3) . . . . ?
C434 C424 C433 C423 71(26) . . . . ?
C423 C424 C433 C434 -71(26) . . . . ?
C434 C424 C433 C432 102(25) . . . . ?
C423 C424 C433 C432 31(3) . . . . ?
C432 C423 C433 C424 103(7) . . . . ?
C422 C423 C433 C424 92(6) . . . . ?
C431 C423 C433 C424 152(5) . . . . ?
C432 C423 C433 C434 113(6) . . . . ?
C422 C423 C433 C434 101(4) . . . . ?
C424 C423 C433 C434 9(5) . . . . ?
C431 C423 C433 C434 162(3) . . . . ?
C422 C423 C433 C432 -11(4) . . . . ?
C424 C423 C433 C432 -103(7) . . . . ?
C431 C423 C433 C432 49(4) . . . . ?
C422 C432 C433 C424 65(9) . . . . ?
C423 C432 C433 C424 -87(7) . . . . ?
C431 C432 C433 C424 173(6) . . . . ?
C421 C432 C433 C424 119(18) . . . . ?
C422 C432 C433 C423 152(10) . . . . ?
C431 C432 C433 C423 -100(7) . . . . ?
C421 C432 C433 C423 -154(21) . . . . ?
C422 C432 C433 C434 75(8) . . . . ?
C423 C432 C433 C434 -77(7) . . . . ?
C431 C432 C433 C434 -177(4) . . . . ?
C421 C432 C433 C434 129(18) . . . . ?
C423 C424 C434 C433 50(20) . . . . ?
C423 C433 C434 C424 -112(26) . . . . ?
C432 C433 C434 C424 -82(26) . . . . ?
Cl1 C1 C2 Cl2 -61(3) . . . . ?

_refine_diff_density_max         5.345
_refine_diff_density_min         -2.523
_refine_diff_density_rms         0.223

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1035330'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C124 Cl12 Co N7 O70 Si2 W18'
_chemical_formula_weight         6557.12

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'
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'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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                   14.66160(10)
_cell_length_b                   18.7039(2)
_cell_length_c                   19.0694(2)
_cell_angle_alpha                106.86
_cell_angle_beta                 92.59
_cell_angle_gamma                98.25
_cell_volume                     4931.95(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.208
_exptl_crystal_F_000             2944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    10.775
_shelx_estimated_absorpt_T_min   0.412
_shelx_estimated_absorpt_T_max   0.615
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_process_details   'HKL2000 DENZO SCALEPACK'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18646
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_v_R_equivalents   ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.153
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             18646
_reflns_number_gt                17846
_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       'Rigaku CrystalClear'
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (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)+(0.0470P)²+175.8785P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18646
_refine_ls_number_parameters     692
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1526
_refine_ls_wR_factor_gt          0.1505
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_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 0.81055(3) 0.37567(3) 0.47575(3) 0.03589(14) Uani 1 1 d . . . . .
W2 W 0.85366(3) 0.52404(2) 0.62643(2) 0.02104(11) Uani 1 1 d . . . . .
W3 W 1.05262(4) 0.53979(4) 0.75639(3) 0.04579(17) Uani 1 1 d . . . . .
W4 W 1.18411(4) 0.40983(3) 0.72731(3) 0.03976(15) Uani 1 1 d . . . . .
W5 W 1.13651(4) 0.24614(3) 0.56263(3) 0.04161(16) Uani 1 1 d . . . . .
W6 W 0.95569(3) 0.22728(2) 0.44755(2) 0.02072(11) Uani 1 1 d . . . . .
W7 W 0.79759(3) 0.24643(3) 0.59337(2) 0.02837(12) Uani 1 1 d . . . . .
W8 W 0.84557(3) 0.39516(2) 0.74362(2) 0.02281(11) Uani 1 1 d . . . . .
W9 W 0.97915(3) 0.26053(3) 0.71296(3) 0.02938(13) Uani 1 1 d . . . . .
Si1 Si 0.99449(17) 0.38243(14) 0.60343(14) 0.0142(5) Uani 1 1 d . . . . .
Co1 Co 1.0000 0.5000 0.5000 0.0165(4) Uani 1 2 d S . P . .
O1 O 0.8829(6) 0.4422(4) 0.4342(4) 0.0272(17) Uani 1 1 d . . . . .
O2 O 0.9169(5) 0.5707(4) 0.5603(4) 0.0217(15) Uani 1 1 d . . . . .
O3 O 1.1492(6) 0.5895(4) 0.7086(4) 0.0256(16) Uani 1 1 d . . . . .
O4 O 1.2634(5) 0.4818(5) 0.6877(4) 0.0269(16) Uani 1 1 d . . . . .
O5 O 1.2059(6) 0.2852(4) 0.4909(5) 0.0294(17) Uani 1 1 d . . . . .
O6 O 1.0550(6) 0.2767(4) 0.3960(4) 0.0262(16) Uani 1 1 d . . . . .
O7 O 0.7178(7) 0.3460(5) 0.4106(6) 0.047(3) Uani 1 1 d . . . . .
O8 O 0.7874(6) 0.5914(5) 0.6620(5) 0.0307(18) Uani 1 1 d . . . . .
O9 O 1.0533(6) 0.6157(5) 0.8337(5) 0.0332(19) Uani 1 1 d . . . . .
O10 O 1.2692(6) 0.3951(5) 0.7834(5) 0.0334(19) Uani 1 1 d . . . . .
O11 O 1.2058(5) 0.1825(4) 0.5702(4) 0.0265(16) Uani 1 1 d . . . . .
O12 O 0.9139(6) 0.1530(4) 0.3709(4) 0.0270(16) Uani 1 1 d . . . . .
O13 O 0.7699(5) 0.4595(4) 0.5442(4) 0.0253(16) Uani 1 1 d . . . . .
O14 O 0.9629(5) 0.5568(4) 0.6915(4) 0.0232(15) Uani 1 1 d . . . . .
O15 O 1.1444(5) 0.4948(4) 0.7937(4) 0.0215(15) Uani 1 1 d . . . . .
O16 O 1.1912(5) 0.3336(4) 0.6385(4) 0.0228(15) Uani 1 1 d . . . . .
O17 O 1.0535(5) 0.1834(4) 0.4802(4) 0.0202(14) Uani 1 1 d . . . . .
O18 O 0.8867(5) 0.3013(4) 0.4365(4) 0.0236(15) Uani 1 1 d . . . . .
O19 O 0.9342(4) 0.4302(4) 0.5642(4) 0.0156(13) Uani 1 1 d . . . . .
O20 O 1.0724(4) 0.4394(4) 0.6638(4) 0.0145(13) Uani 1 1 d . . . . .
O21 O 1.0361(5) 0.3191(4) 0.5428(4) 0.0162(13) Uani 1 1 d . . . . .
O22 O 0.9252(5) 0.3374(4) 0.6477(4) 0.0185(14) Uani 1 1 d . . . . .
O23 O 0.7761(5) 0.3143(4) 0.5392(4) 0.0258(16) Uani 1 1 d . . . . .
O24 O 0.8164(5) 0.4548(4) 0.6821(4) 0.0220(15) Uani 1 1 d . . . . .
O25 O 0.9543(6) 0.4679(5) 0.7781(4) 0.0283(17) Uani 1 1 d . . . . .
O26 O 1.0819(5) 0.3395(4) 0.7488(4) 0.0231(15) Uani 1 1 d . . . . .
O27 O 1.0469(5) 0.2245(4) 0.6312(4) 0.0252(16) Uani 1 1 d . . . . .
O28 O 0.8771(5) 0.2078(4) 0.5168(4) 0.0196(14) Uani 1 1 d . . . . .
O29 O 0.7570(5) 0.3109(4) 0.6805(4) 0.0252(16) Uani 1 1 d . . . . .
O30 O 0.9028(5) 0.3233(4) 0.7768(4) 0.0222(15) Uani 1 1 d . . . . .
O31 O 0.8652(5) 0.2032(4) 0.6553(4) 0.0249(16) Uani 1 1 d . . . . .
O32 O 0.7030(6) 0.1773(5) 0.5657(5) 0.0347(19) Uani 1 1 d . . . . .
O33 O 0.7774(5) 0.4219(5) 0.8153(4) 0.0279(17) Uani 1 1 d . . . . .
O34 O 0.9973(6) 0.2009(5) 0.7643(5) 0.035(2) Uani 1 1 d . . . . .
O35 O 0.2740(7) 0.4358(5) 0.5413(5) 0.039(2) Uiso 1 1 d . . . . .
N101 N 0.5467(8) 0.4705(6) 0.7232(6) 0.038(2) Uiso 1 1 d . . . . .
C101 C 0.5704(11) 0.3994(9) 0.6680(9) 0.047(3) Uiso 1 1 d . . . . .
C102 C 0.4851(12) 0.3447(10) 0.6262(10) 0.057(4) Uiso 1 1 d . . . . .
C103 C 0.5167(16) 0.2741(13) 0.5788(12) 0.075(5) Uiso 1 1 d . . . . .
C104 C 0.4295(19) 0.2211(15) 0.5281(15) 0.093(7) Uiso 1 1 d . . . . .
C111 C 0.4941(9) 0.5141(8) 0.6842(7) 0.038(3) Uiso 1 1 d . . . . .
C112 C 0.5446(12) 0.5438(10) 0.6266(10) 0.056(4) Uiso 1 1 d . . . . .
C113 C 0.4831(13) 0.5917(11) 0.5990(11) 0.062(4) Uiso 1 1 d . . . . .
C114 C 0.525(2) 0.6294(19) 0.5523(19) 0.116(10) Uiso 1 1 d . . . . .
C121 C 0.6388(9) 0.5176(7) 0.7603(7) 0.036(3) Uiso 1 1 d . . . . .
C122 C 0.6306(10) 0.5912(8) 0.8172(8) 0.041(3) Uiso 1 1 d . . . . .
C123 C 0.7272(11) 0.6359(9) 0.8487(9) 0.047(3) Uiso 1 1 d . . . . .
C124 C 0.7214(14) 0.7108(12) 0.9085(11) 0.068(5) Uiso 1 1 d . . . . .
C131 C 0.4863(11) 0.4498(9) 0.7789(9) 0.048(3) Uiso 1 1 d . . . . .
C132 C 0.5251(14) 0.3976(11) 0.8178(11) 0.064(5) Uiso 1 1 d . . . . .
C133 C 0.4699(16) 0.4006(13) 0.8863(13) 0.077(6) Uiso 1 1 d . . . . .
C134 C 0.496(2) 0.3387(18) 0.9206(17) 0.108(9) Uiso 1 1 d . . . . .
N201 N 0.7870(7) 0.9796(6) 0.6375(6) 0.030(2) Uiso 1 1 d . . . . .
C201 C 0.7223(8) 1.0376(7) 0.6540(7) 0.031(2) Uiso 1 1 d . . . . .
C202 C 0.6320(10) 1.0175(8) 0.6044(8) 0.043(3) Uiso 1 1 d . . . . .
C203 C 0.5664(11) 1.0730(9) 0.6407(9) 0.050(4) Uiso 1 1 d . . . . .
C204 C 0.4825(17) 1.0665(13) 0.5895(13) 0.080(6) Uiso 1 1 d . . . . .
C211 C 0.7414(10) 0.9025(8) 0.6441(8) 0.039(3) Uiso 1 1 d . . . . .
C212 C 0.7018(12) 0.9051(10) 0.7166(10) 0.055(4) Uiso 1 1 d . . . . .
C213 C 0.6506(13) 0.8254(11) 0.7101(11) 0.063(4) Uiso 1 1 d . . . . .
C214 C 0.6067(19) 0.8239(16) 0.7843(15) 0.096(7) Uiso 1 1 d . . . . .
C221 C 0.8700(9) 1.0144(7) 0.6940(7) 0.032(3) Uiso 1 1 d . . . . .
C222 C 0.9451(9) 0.9648(7) 0.6891(7) 0.035(3) Uiso 1 1 d . . . . .
C223 C 1.0317(10) 1.0116(8) 0.7412(8) 0.040(3) Uiso 1 1 d . . . . .
C224 C 1.0120(13) 1.0344(10) 0.8235(10) 0.059(4) Uiso 1 1 d . . . . .
C231 C 0.8144(8) 0.9625(7) 0.5592(7) 0.029(2) Uiso 1 1 d . . . . .
C232 C 0.8672(9) 1.0292(8) 0.5398(7) 0.037(3) Uiso 1 1 d . . . . .
C233 C 0.8777(9) 1.0074(7) 0.4573(7) 0.035(3) Uiso 1 1 d . . . . .
C234 C 0.7873(11) 0.9996(9) 0.4112(9) 0.049(4) Uiso 1 1 d . . . . .
N301 N 0.2202(7) 0.8250(6) 0.8227(6) 0.035(2) Uiso 1 1 d . . . . .
C301 C 0.2934(13) 0.7956(11) 0.8605(10) 0.060(4) Uiso 1 1 d . . . . .
C302 C 0.2970(13) 0.7138(11) 0.8358(10) 0.061(4) Uiso 1 1 d . . . . .
C303 C 0.3804(16) 0.6938(13) 0.8728(13) 0.077(6) Uiso 1 1 d . . . . .
C304 C 0.3725(15) 0.6137(13) 0.8665(12) 0.074(5) Uiso 1 1 d . . . . .
C311 C 0.2355(11) 0.8106(9) 0.7392(9) 0.050(4) Uiso 1 1 d . . . . .
C312 C 0.3262(13) 0.8401(11) 0.7212(11) 0.062(4) Uiso 1 1 d . . . . .
C313 C 0.3286(11) 0.8418(9) 0.6437(9) 0.048(3) Uiso 1 1 d . . . . .
C314 C 0.416(2) 0.869(2) 0.6196(19) 0.122(10) Uiso 1 1 d . . . . .
C321 C 0.1253(11) 0.7790(9) 0.8250(8) 0.046(3) Uiso 1 1 d . . . . .
C322 C 0.0445(12) 0.8080(9) 0.7971(9) 0.052(4) Uiso 1 1 d . . . . .
C323 C -0.0477(12) 0.7592(10) 0.8024(10) 0.056(4) Uiso 1 1 d . . . . .
C324 C -0.1303(12) 0.7882(10) 0.7774(10) 0.056(4) Uiso 1 1 d . . . . .
C331 C 0.2265(11) 0.9071(9) 0.8572(9) 0.048(3) Uiso 1 1 d . . . . .
C332 C 0.1981(15) 0.9314(12) 0.9362(12) 0.072(5) Uiso 1 1 d . . . . .
C333 C 0.2106(15) 1.0128(13) 0.9691(12) 0.073(5) Uiso 1 1 d . . . . .
C334 C 0.180(2) 1.046(2) 1.043(2) 0.123(10) Uiso 1 1 d . . . . .
N401 N 0.0000 0.5000 1.0000 0.110(3) Uiso 1 2 d S U P . .
C401 C -0.016(2) 0.5732(18) 0.9632(18) 0.110(3) Uiso 1 1 d . U . . .
C402 C 0.002(2) 0.6483(18) 1.0152(18) 0.110(3) Uiso 1 1 d . U . . .
C403 C -0.041(2) 0.7037(18) 0.9783(18) 0.111(3) Uiso 1 1 d . U . . .
C404 C -0.015(2) 0.7739(18) 1.0308(18) 0.111(4) Uiso 1 1 d . U . . .
C411 C 0.060(2) 0.4790(18) 0.9359(17) 0.111(3) Uiso 1 1 d . U . . .
C412 C 0.171(2) 0.5221(18) 0.9741(18) 0.111(3) Uiso 1 1 d . U . . .
C413 C 0.225(2) 0.4447(18) 0.9643(18) 0.111(3) Uiso 1 1 d . U . . .
C414 C 0.303(2) 0.4735(18) 1.0056(18) 0.111(4) Uiso 1 1 d . U . . .
C1 C 0.491(2) 0.1439(17) 0.9391(17) 0.102(8) Uiso 1 1 d . . . . .
C2 C 0.465(2) 0.093(2) 0.8678(19) 0.119(10) Uiso 1 1 d . . . . .
Cl1 Cl 0.4720(7) 0.1062(6) 1.0176(5) 0.131(3) Uiso 1 1 d . . . . .
Cl2 Cl 0.5034(8) 0.0103(7) 0.8480(7) 0.160(4) Uiso 1 1 d . . . . .
C3 C 0.2465(14) 0.1990(12) 0.7458(12) 0.069(5) Uiso 1 1 d . . . . .
C4 C 0.2221(12) 0.2331(10) 0.8195(10) 0.057(4) Uiso 1 1 d . . . . .
Cl3 Cl 0.3704(4) 0.2017(3) 0.7428(3) 0.0789(14) Uiso 1 1 d . . . . .
Cl4 Cl 0.2502(4) 0.1857(3) 0.8841(3) 0.0831(15) Uiso 1 1 d . . . . .
C5 C 0.7911(14) 0.1965(11) 0.8367(11) 0.065(5) Uiso 1 1 d . . . . .
C6 C 0.7318(18) 0.2556(15) 0.8632(14) 0.090(7) Uiso 1 1 d . . . . .
Cl5 Cl 0.7497(5) 0.1135(4) 0.8614(4) 0.0927(17) Uiso 1 1 d . . . . .
Cl6 Cl 0.7388(6) 0.2802(5) 0.9646(5) 0.124(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O7 1.712(9) . ?
W1 O1 1.888(8) . ?
W1 O18 1.914(8) . ?
W1 O13 1.915(8) . ?
W1 O23 1.931(8) . ?
W1 O19 2.317(6) . ?
W2 O8 1.705(8) . ?
W2 O14 1.891(8) . ?
W2 O2 1.930(7) . ?
W2 O13 1.931(8) . ?
W2 O24 1.936(7) . ?
W2 O19 2.322(7) . ?
W3 O9 1.722(8) . ?
W3 O14 1.889(8) . ?
W3 O15 1.900(8) . ?
W3 O25 1.969(9) . ?
W3 O3 1.982(8) . ?
W3 O20 2.237(6) . ?
W4 O10 1.710(8) . ?
W4 O16 1.890(8) . ?
W4 O15 1.906(7) . ?
W4 O26 1.986(8) . ?
W4 O4 1.989(8) . ?
W4 O20 2.220(6) . ?
W5 O11 1.703(7) . ?
W5 O16 1.886(8) . ?
W5 O17 1.918(7) . ?
W5 O27 1.978(8) . ?
W5 O5 1.983(8) . ?
W5 O21 2.235(6) . ?
W6 O12 1.714(8) . ?
W6 O28 1.871(7) . ?
W6 O18 1.880(7) . ?
W6 O17 1.916(7) . ?
W6 O6 2.053(8) . ?
W6 O21 2.248(7) . ?
W7 O32 1.702(8) . ?
W7 O23 1.905(8) . ?
W7 O29 1.923(8) . ?
W7 O31 1.925(8) . ?
W7 O28 1.948(7) . ?
W7 O22 2.314(7) . ?
W8 O33 1.728(7) . ?
W8 O25 1.894(8) . ?
W8 O24 1.912(8) . ?
W8 O30 1.918(7) . ?
W8 O29 1.947(8) . ?
W8 O22 2.298(7) . ?
W9 O34 1.722(8) . ?
W9 O27 1.895(8) . ?
W9 O26 1.898(8) . ?
W9 O30 1.946(7) . ?
W9 O31 1.946(8) . ?
W9 O22 2.349(7) . ?
Si1 O20 1.608(7) . ?
Si1 O21 1.609(7) . ?
Si1 O19 1.642(7) . ?
Si1 O22 1.643(7) . ?
Co1 O1 2.044(8) 2_766 ?
Co1 O1 2.044(8) . ?
Co1 O2 2.065(7) 2_766 ?
Co1 O2 2.065(7) . ?
Co1 O19 2.193(7) 2_766 ?
Co1 O19 2.193(7) . ?
N101 C131 1.514(19) . ?
N101 C111 1.516(17) . ?
N101 C121 1.520(17) . ?
N101 C101 1.533(19) . ?
C101 C102 1.52(2) . ?
C102 C103 1.52(3) . ?
C103 C104 1.59(3) . ?
C111 C112 1.54(2) . ?
C112 C113 1.53(3) . ?
C113 C114 1.40(4) . ?
C121 C122 1.510(19) . ?
C122 C123 1.54(2) . ?
C123 C124 1.55(3) . ?
C131 C132 1.54(2) . ?
C132 C133 1.56(3) . ?
C133 C134 1.57(4) . ?
N201 C201 1.518(15) . ?
N201 C231 1.519(15) . ?
N201 C221 1.521(16) . ?
N201 C211 1.542(17) . ?
C201 C202 1.526(19) . ?
C202 C203 1.55(2) . ?
C203 C204 1.50(3) . ?
C211 C212 1.51(2) . ?
C212 C213 1.54(3) . ?
C213 C214 1.59(3) . ?
C221 C222 1.528(18) . ?
C222 C223 1.557(19) . ?
C223 C224 1.56(2) . ?
C231 C232 1.520(18) . ?
C232 C233 1.527(18) . ?
C233 C234 1.52(2) . ?
N301 C331 1.472(19) . ?
N301 C301 1.52(2) . ?
N301 C321 1.537(19) . ?
N301 C311 1.569(19) . ?
C301 C302 1.47(3) . ?
C302 C303 1.53(3) . ?
C303 C304 1.45(3) . ?
C311 C312 1.46(2) . ?
C312 C313 1.49(2) . ?
C313 C314 1.46(4) . ?
C321 C322 1.51(2) . ?
C322 C323 1.54(2) . ?
C323 C324 1.51(2) . ?
C331 C332 1.54(3) . ?
C332 C333 1.45(3) . ?
C333 C334 1.49(4) . ?
N401 C411 1.53(3) . ?
N401 C411 1.53(3) 2_567 ?
N401 C401 1.75(3) . ?
N401 C401 1.75(3) 2_567 ?
C401 C402 1.44(4) . ?
C402 C403 1.59(4) . ?
C403 C404 1.39(4) . ?
C411 C412 1.73(4) . ?
C412 C413 1.72(4) . ?
C413 C414 1.30(4) . ?
C1 C2 1.41(4) . ?
C1 Cl1 1.85(3) . ?
C2 Cl2 1.66(3) . ?
C3 C4 1.45(3) . ?
C3 Cl3 1.81(2) . ?
C4 Cl4 1.780(19) . ?
C5 C6 1.49(3) . ?
C5 Cl5 1.78(2) . ?
C6 Cl6 1.85(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 W1 O1 98.7(4) . . ?
O7 W1 O18 100.6(4) . . ?
O1 W1 O18 88.6(3) . . ?
O7 W1 O13 100.6(4) . . ?
O1 W1 O13 90.7(3) . . ?
O18 W1 O13 158.7(3) . . ?
O7 W1 O23 100.7(4) . . ?
O1 W1 O23 160.2(3) . . ?
O18 W1 O23 84.2(3) . . ?
O13 W1 O23 89.3(3) . . ?
O7 W1 O19 173.3(3) . . ?
O1 W1 O19 77.0(3) . . ?
O18 W1 O19 84.6(3) . . ?
O13 W1 O19 74.5(3) . . ?
O23 W1 O19 84.0(3) . . ?
O8 W2 O14 102.8(4) . . ?
O8 W2 O2 98.7(3) . . ?
O14 W2 O2 88.1(3) . . ?
O8 W2 O13 99.8(4) . . ?
O14 W2 O13 157.4(3) . . ?
O2 W2 O13 89.2(3) . . ?
O8 W2 O24 99.3(3) . . ?
O14 W2 O24 86.5(3) . . ?
O2 W2 O24 162.0(3) . . ?
O13 W2 O24 89.2(3) . . ?
O8 W2 O19 173.0(3) . . ?
O14 W2 O19 83.4(3) . . ?
O2 W2 O19 78.2(3) . . ?
O13 W2 O19 74.1(3) . . ?
O24 W2 O19 84.1(3) . . ?
O9 W3 O14 101.7(4) . . ?
O9 W3 O15 97.5(4) . . ?
O14 W3 O15 160.8(3) . . ?
O9 W3 O25 98.8(4) . . ?
O14 W3 O25 87.0(3) . . ?
O15 W3 O25 90.4(3) . . ?
O9 W3 O3 97.0(4) . . ?
O14 W3 O3 88.3(3) . . ?
O15 W3 O3 89.0(3) . . ?
O25 W3 O3 164.2(3) . . ?
O9 W3 O20 171.2(3) . . ?
O14 W3 O20 86.7(3) . . ?
O15 W3 O20 74.1(3) . . ?
O25 W3 O20 84.0(3) . . ?
O3 W3 O20 80.6(3) . . ?
O10 W4 O16 101.3(4) . . ?
O10 W4 O15 99.7(4) . . ?
O16 W4 O15 158.9(3) . . ?
O10 W4 O26 96.8(3) . . ?
O16 W4 O26 87.8(3) . . ?
O15 W4 O26 91.2(3) . . ?
O10 W4 O4 97.0(4) . . ?
O16 W4 O4 87.9(3) . . ?
O15 W4 O4 88.1(3) . . ?
O26 W4 O4 166.1(3) . . ?
O10 W4 O20 174.1(4) . . ?
O16 W4 O20 84.5(3) . . ?
O15 W4 O20 74.4(3) . . ?
O26 W4 O20 84.0(3) . . ?
O4 W4 O20 82.4(3) . . ?
O11 W5 O16 102.0(3) . . ?
O11 W5 O17 99.1(3) . . ?
O16 W5 O17 158.9(3) . . ?
O11 W5 O27 97.0(3) . . ?
O16 W5 O27 88.2(3) . . ?
O17 W5 O27 90.5(3) . . ?
O11 W5 O5 97.0(3) . . ?
O16 W5 O5 89.4(3) . . ?
O17 W5 O5 86.7(3) . . ?
O27 W5 O5 166.0(3) . . ?
O11 W5 O21 173.6(3) . . ?
O16 W5 O21 84.4(3) . . ?
O17 W5 O21 74.5(3) . . ?
O27 W5 O21 82.7(3) . . ?
O5 W5 O21 83.3(3) . . ?
O12 W6 O28 101.5(4) . . ?
O12 W6 O18 101.5(3) . . ?
O28 W6 O18 89.1(3) . . ?
O12 W6 O17 97.3(3) . . ?
O28 W6 O17 94.2(3) . . ?
O18 W6 O17 159.8(3) . . ?
O12 W6 O6 95.0(3) . . ?
O28 W6 O6 163.4(3) . . ?
O18 W6 O6 85.8(3) . . ?
O17 W6 O6 85.4(3) . . ?
O12 W6 O21 169.5(3) . . ?
O28 W6 O21 85.7(3) . . ?
O18 W6 O21 86.1(3) . . ?
O17 W6 O21 74.3(3) . . ?
O6 W6 O21 78.3(3) . . ?
O32 W7 O23 103.0(4) . . ?
O32 W7 O29 100.3(4) . . ?
O23 W7 O29 91.4(3) . . ?
O32 W7 O31 99.0(4) . . ?
O23 W7 O31 157.6(3) . . ?
O29 W7 O31 88.6(3) . . ?
O32 W7 O28 99.7(4) . . ?
O23 W7 O28 84.9(3) . . ?
O29 W7 O28 160.0(3) . . ?
O31 W7 O28 87.5(3) . . ?
O32 W7 O22 171.6(3) . . ?
O23 W7 O22 83.9(3) . . ?
O29 W7 O22 74.6(3) . . ?
O31 W7 O22 74.5(3) . . ?
O28 W7 O22 85.5(3) . . ?
O33 W8 O25 101.3(4) . . ?
O33 W8 O24 102.7(3) . . ?
O25 W8 O24 86.2(3) . . ?
O33 W8 O30 98.3(3) . . ?
O25 W8 O30 89.9(3) . . ?
O24 W8 O30 159.0(3) . . ?
O33 W8 O29 97.6(4) . . ?
O25 W8 O29 161.2(3) . . ?
O24 W8 O29 88.7(3) . . ?
O30 W8 O29 88.3(3) . . ?
O33 W8 O22 169.5(3) . . ?
O25 W8 O22 86.9(3) . . ?
O24 W8 O22 84.3(3) . . ?
O30 W8 O22 74.9(3) . . ?
O29 W8 O22 74.5(3) . . ?
O34 W9 O27 101.7(4) . . ?
O34 W9 O26 101.7(4) . . ?
O27 W9 O26 86.1(3) . . ?
O34 W9 O30 99.4(4) . . ?
O27 W9 O30 158.9(3) . . ?
O26 W9 O30 89.1(3) . . ?
O34 W9 O31 98.9(4) . . ?
O27 W9 O31 90.0(3) . . ?
O26 W9 O31 159.4(3) . . ?
O30 W9 O31 87.4(3) . . ?
O34 W9 O22 169.2(3) . . ?
O27 W9 O22 86.0(3) . . ?
O26 W9 O22 86.2(3) . . ?
O30 W9 O22 73.2(3) . . ?
O31 W9 O22 73.3(3) . . ?
O20 Si1 O21 113.1(4) . . ?
O20 Si1 O19 110.2(4) . . ?
O21 Si1 O19 111.0(4) . . ?
O20 Si1 O22 106.8(4) . . ?
O21 Si1 O22 106.8(4) . . ?
O19 Si1 O22 108.7(4) . . ?
O1 Co1 O1 180.0 2_766 . ?
O1 Co1 O2 87.0(3) 2_766 2_766 ?
O1 Co1 O2 93.0(3) . 2_766 ?
O1 Co1 O2 93.0(3) 2_766 . ?
O1 Co1 O2 87.0(3) . . ?
O2 Co1 O2 180.0(3) 2_766 . ?
O1 Co1 O19 76.9(3) 2_766 2_766 ?
O1 Co1 O19 103.1(3) . 2_766 ?
O2 Co1 O19 78.6(3) 2_766 2_766 ?
O2 Co1 O19 101.4(3) . 2_766 ?
O1 Co1 O19 103.1(3) 2_766 . ?
O1 Co1 O19 76.9(3) . . ?
O2 Co1 O19 101.4(3) 2_766 . ?
O2 Co1 O19 78.6(3) . . ?
O19 Co1 O19 180.0 2_766 . ?
W1 O1 Co1 112.9(4) . . ?
W2 O2 Co1 110.1(3) . . ?
W1 O13 W2 119.7(4) . . ?
W3 O14 W2 151.4(4) . . ?
W3 O15 W4 117.5(4) . . ?
W5 O16 W4 150.5(4) . . ?
W6 O17 W5 117.4(4) . . ?
W6 O18 W1 150.4(4) . . ?
Si1 O19 Co1 121.0(4) . . ?
Si1 O19 W1 124.3(4) . . ?
Co1 O19 W1 93.2(2) . . ?
Si1 O19 W2 124.9(4) . . ?
Co1 O19 W2 93.0(2) . . ?
W1 O19 W2 91.6(2) . . ?
Si1 O20 W4 127.6(4) . . ?
Si1 O20 W3 127.5(4) . . ?
W4 O20 W3 93.8(2) . . ?
Si1 O21 W5 127.4(4) . . ?
Si1 O21 W6 126.5(4) . . ?
W5 O21 W6 93.9(2) . . ?
Si1 O22 W8 124.7(4) . . ?
Si1 O22 W7 124.8(4) . . ?
W8 O22 W7 92.4(2) . . ?
Si1 O22 W9 121.7(4) . . ?
W8 O22 W9 92.0(3) . . ?
W7 O22 W9 92.0(2) . . ?
W7 O23 W1 153.9(4) . . ?
W8 O24 W2 151.1(4) . . ?
W8 O25 W3 147.9(5) . . ?
W9 O26 W4 148.5(4) . . ?
W9 O27 W5 149.1(4) . . ?
W6 O28 W7 147.9(4) . . ?
W7 O29 W8 118.6(4) . . ?
W8 O30 W9 119.9(4) . . ?
W7 O31 W9 120.1(4) . . ?
C131 N101 C111 107.5(11) . . ?
C131 N101 C121 111.1(11) . . ?
C111 N101 C121 110.7(10) . . ?
C131 N101 C101 110.9(11) . . ?
C111 N101 C101 110.7(11) . . ?
C121 N101 C101 106.0(10) . . ?
C102 C101 N101 113.0(13) . . ?
C103 C102 C101 108.0(15) . . ?
C102 C103 C104 108.2(18) . . ?
N101 C111 C112 116.5(12) . . ?
C113 C112 C111 107.9(14) . . ?
C114 C113 C112 114(2) . . ?
C122 C121 N101 114.3(11) . . ?
C121 C122 C123 110.1(12) . . ?
C122 C123 C124 111.5(14) . . ?
N101 C131 C132 114.2(13) . . ?
C131 C132 C133 106.6(16) . . ?
C132 C133 C134 108.3(19) . . ?
C201 N201 C231 112.3(9) . . ?
C201 N201 C221 104.5(9) . . ?
C231 N201 C221 112.1(9) . . ?
C201 N201 C211 111.9(9) . . ?
C231 N201 C211 104.9(9) . . ?
C221 N201 C211 111.3(9) . . ?
N201 C201 C202 116.1(10) . . ?
C201 C202 C203 108.1(12) . . ?
C204 C203 C202 111.7(15) . . ?
C212 C211 N201 115.3(12) . . ?
C211 C212 C213 107.9(14) . . ?
C212 C213 C214 110.7(17) . . ?
N201 C221 C222 114.2(10) . . ?
C221 C222 C223 108.9(11) . . ?
C224 C223 C222 112.5(12) . . ?
N201 C231 C232 115.5(10) . . ?
C231 C232 C233 109.9(11) . . ?
C234 C233 C232 112.9(11) . . ?
C331 N301 C301 109.7(12) . . ?
C331 N301 C321 114.0(11) . . ?
C301 N301 C321 108.4(11) . . ?
C331 N301 C311 108.2(11) . . ?
C301 N301 C311 110.4(11) . . ?
C321 N301 C311 106.1(11) . . ?
C302 C301 N301 118.4(15) . . ?
C301 C302 C303 112.5(17) . . ?
C304 C303 C302 113.7(19) . . ?
C312 C311 N301 117.5(14) . . ?
C311 C312 C313 114.2(16) . . ?
C314 C313 C312 118.8(19) . . ?
C322 C321 N301 114.2(12) . . ?
C321 C322 C323 110.6(14) . . ?
C324 C323 C322 112.1(15) . . ?
N301 C331 C332 115.7(14) . . ?
C333 C332 C331 113.5(18) . . ?
C332 C333 C334 120(2) . . ?
C411 N401 C411 179.998(13) . 2_567 ?
C411 N401 C401 82.3(16) . . ?
C411 N401 C401 97.7(16) 2_567 . ?
C411 N401 C401 97.7(16) . 2_567 ?
C411 N401 C401 82.3(16) 2_567 2_567 ?
C401 N401 C401 180(2) . 2_567 ?
C402 C401 N401 115(2) . . ?
C401 C402 C403 108(3) . . ?
C404 C403 C402 103(3) . . ?
N401 C411 C412 104(2) . . ?
C411 C412 C413 101(2) . . ?
C414 C413 C412 103(3) . . ?
C2 C1 Cl1 117(2) . . ?
C1 C2 Cl2 117(3) . . ?
C4 C3 Cl3 112.1(15) . . ?
C3 C4 Cl4 114.4(14) . . ?
C6 C5 Cl5 110.7(16) . . ?
C5 C6 Cl6 107.3(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 W1 O1 Co1 174.9(5) . . . . ?
O18 W1 O1 Co1 -84.6(4) . . . . ?
O13 W1 O1 Co1 74.1(4) . . . . ?
O23 W1 O1 Co1 -15.8(12) . . . . ?
O19 W1 O1 Co1 0.2(3) . . . . ?
O9 W3 O14 W2 -127.5(9) . . . . ?
O15 W3 O14 W2 53.7(15) . . . . ?
O25 W3 O14 W2 -29.1(9) . . . . ?
O3 W3 O14 W2 135.8(9) . . . . ?
O20 W3 O14 W2 55.0(9) . . . . ?
O8 W2 O14 W3 125.4(9) . . . . ?
O2 W2 O14 W3 -136.2(9) . . . . ?
O13 W2 O14 W3 -52.8(14) . . . . ?
O24 W2 O14 W3 26.7(9) . . . . ?
O19 W2 O14 W3 -57.8(9) . . . . ?
O9 W3 O15 W4 -174.1(4) . . . . ?
O14 W3 O15 W4 4.7(12) . . . . ?
O25 W3 O15 W4 87.0(4) . . . . ?
O3 W3 O15 W4 -77.2(4) . . . . ?
O20 W3 O15 W4 3.4(3) . . . . ?
O11 W5 O16 W4 -119.1(9) . . . . ?
O17 W5 O16 W4 64.4(13) . . . . ?
O27 W5 O16 W4 -22.3(9) . . . . ?
O5 W5 O16 W4 143.9(9) . . . . ?
O21 W5 O16 W4 60.5(8) . . . . ?
O10 W4 O16 W5 119.8(9) . . . . ?
O15 W4 O16 W5 -64.3(13) . . . . ?
O26 W4 O16 W5 23.3(9) . . . . ?
O4 W4 O16 W5 -143.5(9) . . . . ?
O20 W4 O16 W5 -60.9(8) . . . . ?
O12 W6 O18 W1 130.7(9) . . . . ?
O28 W6 O18 W1 29.1(9) . . . . ?
O17 W6 O18 W1 -70.7(14) . . . . ?
O6 W6 O18 W1 -135.1(9) . . . . ?
O21 W6 O18 W1 -56.6(9) . . . . ?
O20 Si1 O19 Co1 62.6(5) . . . . ?
O21 Si1 O19 Co1 -63.5(5) . . . . ?
O22 Si1 O19 Co1 179.3(4) . . . . ?
O20 Si1 O19 W1 -178.1(4) . . . . ?
O21 Si1 O19 W1 55.8(5) . . . . ?
O22 Si1 O19 W1 -61.4(5) . . . . ?
O20 Si1 O19 W2 -57.0(5) . . . . ?
O21 Si1 O19 W2 176.9(4) . . . . ?
O22 Si1 O19 W2 59.7(5) . . . . ?
O21 Si1 O20 W4 -48.6(6) . . . . ?
O19 Si1 O20 W4 -173.5(4) . . . . ?
O22 Si1 O20 W4 68.6(5) . . . . ?
O21 Si1 O20 W3 177.2(4) . . . . ?
O19 Si1 O20 W3 52.3(5) . . . . ?
O22 Si1 O20 W3 -65.6(5) . . . . ?
O20 Si1 O21 W5 47.9(6) . . . . ?
O19 Si1 O21 W5 172.3(4) . . . . ?
O22 Si1 O21 W5 -69.3(5) . . . . ?
O20 Si1 O21 W6 -179.9(4) . . . . ?
O19 Si1 O21 W6 -55.4(5) . . . . ?
O22 Si1 O21 W6 62.9(5) . . . . ?
O20 Si1 O22 W8 57.3(5) . . . . ?
O21 Si1 O22 W8 178.6(4) . . . . ?
O19 Si1 O22 W8 -61.6(5) . . . . ?
O20 Si1 O22 W7 -179.9(4) . . . . ?
O21 Si1 O22 W7 -58.6(5) . . . . ?
O19 Si1 O22 W7 61.2(5) . . . . ?
O20 Si1 O22 W9 -61.2(5) . . . . ?
O21 Si1 O22 W9 60.1(5) . . . . ?
O19 Si1 O22 W9 179.9(4) . . . . ?
O33 W8 O25 W3 -135.4(8) . . . . ?
O24 W8 O25 W3 -33.2(8) . . . . ?
O30 W8 O25 W3 126.1(8) . . . . ?
O29 W8 O25 W3 41.5(15) . . . . ?
O22 W8 O25 W3 51.2(8) . . . . ?
O34 W9 O26 W4 135.8(8) . . . . ?
O27 W9 O26 W4 34.6(8) . . . . ?
O30 W9 O26 W4 -124.9(8) . . . . ?
O31 W9 O26 W4 -44.9(14) . . . . ?
O22 W9 O26 W4 -51.7(7) . . . . ?
O34 W9 O27 W5 -133.4(8) . . . . ?
O26 W9 O27 W5 -32.2(8) . . . . ?
O30 W9 O27 W5 44.9(14) . . . . ?
O31 W9 O27 W5 127.6(8) . . . . ?
O22 W9 O27 W5 54.3(8) . . . . ?
O12 W6 O28 W7 -132.3(7) . . . . ?
O18 W6 O28 W7 -30.7(8) . . . . ?
O17 W6 O28 W7 129.4(7) . . . . ?
O6 W6 O28 W7 41.5(15) . . . . ?
O21 W6 O28 W7 55.5(7) . . . . ?
C131 N101 C101 C102 58.6(16) . . . . ?
C111 N101 C101 C102 -60.6(16) . . . . ?
C121 N101 C101 C102 179.3(12) . . . . ?
N101 C101 C102 C103 -175.0(14) . . . . ?
C101 C102 C103 C104 -173.4(16) . . . . ?
C131 N101 C111 C112 177.8(12) . . . . ?
C121 N101 C111 C112 56.2(15) . . . . ?
C101 N101 C111 C112 -61.0(15) . . . . ?
N101 C111 C112 C113 -175.2(13) . . . . ?
C111 C112 C113 C114 173(2) . . . . ?
C131 N101 C121 C122 -59.7(15) . . . . ?
C111 N101 C121 C122 59.7(14) . . . . ?
C101 N101 C121 C122 179.8(11) . . . . ?
N101 C121 C122 C123 -177.6(11) . . . . ?
C121 C122 C123 C124 -178.7(13) . . . . ?
C111 N101 C131 C132 173.7(13) . . . . ?
C121 N101 C131 C132 -65.0(16) . . . . ?
C101 N101 C131 C132 52.6(17) . . . . ?
N101 C131 C132 C133 164.8(14) . . . . ?
C131 C132 C133 C134 171.3(18) . . . . ?
C231 N201 C201 C202 57.8(14) . . . . ?
C221 N201 C201 C202 179.5(11) . . . . ?
C211 N201 C201 C202 -60.0(14) . . . . ?
N201 C201 C202 C203 166.7(11) . . . . ?
C201 C202 C203 C204 170.0(14) . . . . ?
C201 N201 C211 C212 -54.1(15) . . . . ?
C231 N201 C211 C212 -176.1(12) . . . . ?
C221 N201 C211 C212 62.5(15) . . . . ?
N201 C211 C212 C213 174.1(12) . . . . ?
C211 C212 C213 C214 -179.7(16) . . . . ?
C201 N201 C221 C222 178.9(10) . . . . ?
C231 N201 C221 C222 -59.2(13) . . . . ?
C211 N201 C221 C222 57.9(13) . . . . ?
N201 C221 C222 C223 171.3(10) . . . . ?
C221 C222 C223 C224 64.2(15) . . . . ?
C201 N201 C231 C232 62.1(13) . . . . ?
C221 N201 C231 C232 -55.2(13) . . . . ?
C211 N201 C231 C232 -176.1(10) . . . . ?
N201 C231 C232 C233 -171.7(10) . . . . ?
C231 C232 C233 C234 71.7(14) . . . . ?
C331 N301 C301 C302 178.1(15) . . . . ?
C321 N301 C301 C302 53.1(19) . . . . ?
C311 N301 C301 C302 -62.7(19) . . . . ?
N301 C301 C302 C303 173.7(15) . . . . ?
C301 C302 C303 C304 163.3(18) . . . . ?
C331 N301 C311 C312 65.0(17) . . . . ?
C301 N301 C311 C312 -55.1(18) . . . . ?
C321 N301 C311 C312 -172.3(14) . . . . ?
N301 C311 C312 C313 -165.3(13) . . . . ?
C311 C312 C313 C314 -179(2) . . . . ?
C331 N301 C321 C322 50.8(17) . . . . ?
C301 N301 C321 C322 173.2(13) . . . . ?
C311 N301 C321 C322 -68.2(15) . . . . ?
N301 C321 C322 C323 -179.2(12) . . . . ?
C321 C322 C323 C324 178.1(14) . . . . ?
C301 N301 C331 C332 -68.9(17) . . . . ?
C321 N301 C331 C332 52.8(18) . . . . ?
C311 N301 C331 C332 170.6(14) . . . . ?
N301 C331 C332 C333 176.7(16) . . . . ?
C331 C332 C333 C334 175(2) . . . . ?
C411 N401 C401 C402 -129(3) . . . . ?
C411 N401 C401 C402 51(3) 2_567 . . . ?
N401 C401 C402 C403 -165(2) . . . . ?
C401 C402 C403 C404 -176(3) . . . . ?
C401 N401 C411 C412 95(2) . . . . ?
C401 N401 C411 C412 -85(2) 2_567 . . . ?
N401 C411 C412 C413 116(2) . . . . ?
C411 C412 C413 C414 -167(3) . . . . ?
Cl1 C1 C2 Cl2 -50(3) . . . . ?
Cl3 C3 C4 Cl4 -63.2(17) . . . . ?
Cl5 C5 C6 Cl6 61.5(18) . . . . ?

_refine_diff_density_max         4.649
_refine_diff_density_min         -7.217
_refine_diff_density_rms         0.334

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1035331'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 Mn N7 O74 Si2 W18'
_chemical_formula_weight         6071.63

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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   35.6567(2)
_cell_length_b                   14.45530(10)
_cell_length_c                   38.3421(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.89
_cell_angle_gamma                90
_cell_volume                     18069.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.232
_exptl_crystal_F_000             10840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    11.561
_shelx_estimated_absorpt_T_min   0.391
_shelx_estimated_absorpt_T_max   0.596
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_process_details   'HKL2000 DENZO SCALEPACK'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24985
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_v_R_equivalents   ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.555
_diffrn_reflns_theta_max         29.553
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             24985
_reflns_number_gt                23030
_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       'Rigaku CrystalClear'
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (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)+(0.0392P)²+638.1688P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24985
_refine_ls_number_parameters     687
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1161
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.003
_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 0.49625(2) -0.15926(2) 0.55730(2) 0.02135(6) Uani 1 1 d . . . . .
W2 W 0.57632(2) -0.13916(2) 0.53458(2) 0.02188(6) Uani 1 1 d . . . . .
W3 W 0.64653(2) 0.05646(2) 0.57453(2) 0.02541(7) Uani 1 1 d . . . . .
W4 W 0.62064(2) 0.23431(2) 0.61391(2) 0.02557(7) Uani 1 1 d . . . . .
W5 W 0.53831(2) 0.19488(2) 0.64684(2) 0.02621(7) Uani 1 1 d . . . . .
W6 W 0.47388(2) 0.02118(2) 0.61377(2) 0.02632(7) Uani 1 1 d . . . . .
W7 W 0.56231(2) -0.13188(2) 0.66130(2) 0.02766(7) Uani 1 1 d . . . . .
W8 W 0.64343(2) -0.12693(2) 0.63932(2) 0.02754(7) Uani 1 1 d . . . . .
W9 W 0.62880(2) 0.04809(2) 0.68934(2) 0.02772(7) Uani 1 1 d . . . . .
Mn1 Mn 0.5000 0.0000 0.5000 0.0190(3) Uani 1 2 d S . P . .
Si1 Si 0.56185(6) 0.03212(13) 0.59405(5) 0.0182(3) Uani 1 1 d . . . . .
O1 O 0.47116(16) -0.1037(4) 0.50910(14) 0.0226(10) Uani 1 1 d . . . . .
O2 O 0.53618(16) -0.0875(4) 0.49076(14) 0.0235(10) Uani 1 1 d . . . . .
O3 O 0.61197(17) 0.1368(4) 0.52346(16) 0.0318(12) Uani 1 1 d . . . . .
O4 O 0.59751(18) 0.2941(4) 0.57016(17) 0.0324(12) Uani 1 1 d . . . . .
O5 O 0.49156(18) 0.2544(4) 0.59536(16) 0.0293(11) Uani 1 1 d . . . . .
O6 O 0.44405(16) 0.1044(4) 0.57085(15) 0.0253(10) Uani 1 1 d . . . . .
O7 O 0.46427(18) -0.2532(4) 0.55143(15) 0.0290(11) Uani 1 1 d . . . . .
O8 O 0.59774(17) -0.2168(4) 0.51402(16) 0.0304(12) Uani 1 1 d . . . . .
O9 O 0.68792(17) 0.0502(4) 0.56215(19) 0.0354(13) Uani 1 1 d . . . . .
O10 O 0.65138(19) 0.3183(4) 0.64343(18) 0.0361(13) Uani 1 1 d . . . . .
O11 O 0.5359(2) 0.2858(4) 0.67475(17) 0.0351(13) Uani 1 1 d . . . . .
O12 O 0.4343(2) -0.0085(4) 0.62603(18) 0.0369(14) Uani 1 1 d . . . . .
O13 O 0.53669(17) -0.2165(3) 0.54277(15) 0.0245(10) Uani 1 1 d . . . . .
O14 O 0.61143(15) -0.0344(4) 0.54169(14) 0.0233(10) Uani 1 1 d . . . . .
O15 O 0.66112(16) 0.1709(4) 0.60076(17) 0.0285(11) Uani 1 1 d . . . . .
O16 O 0.57353(17) 0.2435(4) 0.62604(16) 0.0278(11) Uani 1 1 d . . . . .
O17 O 0.49107(18) 0.1294(4) 0.64578(16) 0.0296(12) Uani 1 1 d . . . . .
O18 O 0.47105(16) -0.0695(4) 0.57786(14) 0.0241(10) Uani 1 1 d . . . . .
O19 O 0.54095(15) -0.0407(3) 0.55916(13) 0.0198(9) Uani 1 1 d . . . . .
O20 O 0.59204(15) 0.1016(4) 0.58446(14) 0.0223(10) Uani 1 1 d . . . . .
O21 O 0.52700(16) 0.0846(4) 0.60373(14) 0.0221(10) Uani 1 1 d . . . . .
O22 O 0.59018(16) -0.0269(3) 0.63258(13) 0.0221(10) Uani 1 1 d . . . . .
O23 O 0.53395(17) -0.1749(4) 0.60998(14) 0.0251(10) Uani 1 1 d . . . . .
O24 O 0.61152(16) -0.1605(4) 0.58903(14) 0.0258(11) Uani 1 1 d . . . . .
O25 O 0.66155(16) -0.0215(4) 0.61500(15) 0.0270(11) Uani 1 1 d . . . . .
O26 O 0.63884(17) 0.1361(4) 0.66052(15) 0.0276(11) Uani 1 1 d . . . . .
O27 O 0.57726(18) 0.1213(4) 0.68096(15) 0.0285(11) Uani 1 1 d . . . . .
O28 O 0.51743(18) -0.0503(4) 0.65097(15) 0.0284(11) Uani 1 1 d . . . . .
O29 O 0.61200(18) -0.1910(4) 0.66021(15) 0.0291(11) Uani 1 1 d . . . . .
O30 O 0.66351(18) -0.0451(4) 0.68386(16) 0.0324(12) Uani 1 1 d . . . . .
O31 O 0.59741(19) -0.0534(4) 0.70042(16) 0.0322(12) Uani 1 1 d . . . . .
O32 O 0.5517(2) -0.2175(5) 0.68722(18) 0.0414(15) Uani 1 1 d . . . . .
O33 O 0.6852(2) -0.1986(5) 0.65120(18) 0.0389(14) Uani 1 1 d . . . . .
O34 O 0.6584(2) 0.0809(5) 0.73541(18) 0.0409(15) Uani 1 1 d . . . . .
O35 O 0.51438(19) 0.2759(5) 0.53881(18) 0.0397(14) Uani 1 1 d . . . . .
O36 O 0.6096(3) 0.3141(6) 0.5059(3) 0.066(2) Uani 1 1 d . . . . .
N101 N 0.6875(3) 0.9044(7) 0.4767(3) 0.050(2) Uiso 1 1 d . . . A 1
N201 N 0.7379(3) 0.8100(6) 0.7804(3) 0.048(2) Uiso 1 1 d . . . B 1
N301 N 0.5394(3) 0.5387(8) 0.6154(3) 0.059(2) Uiso 1 1 d . . . C 1
N401 N 0.5000 0.0848(14) 0.7500 0.096(3) Uiso 1 2 d DS U P D 1
C101 C 0.6604(5) 0.9906(11) 0.4657(4) 0.072(2) Uiso 1 1 d . U . A 1
C102 C 0.6612(5) 1.0400(11) 0.4304(5) 0.074(2) Uiso 1 1 d . U . A 1
C103 C 0.6389(5) 1.1357(11) 0.4302(5) 0.077(2) Uiso 1 1 d . U . A 1
C104 C 0.6350(5) 1.1872(12) 0.3920(5) 0.084(3) Uiso 1 1 d . U . A 1
C111 C 0.7326(4) 0.9308(10) 0.4881(4) 0.068(2) Uiso 1 1 d . U . A 1
C112 C 0.7507(5) 0.9958(11) 0.5210(4) 0.0695(19) Uiso 1 1 d . U . A 1
C113 C 0.7981(5) 0.9985(11) 0.5346(4) 0.072(2) Uiso 1 1 d . U . A 1
C114 C 0.8180(5) 1.0699(11) 0.5670(5) 0.078(2) Uiso 1 1 d . U . A 1
C121 C 0.6796(4) 0.8643(10) 0.5103(4) 0.066(2) Uiso 1 1 d . U . A 1
C122 C 0.7074(4) 0.7797(10) 0.5304(4) 0.0682(19) Uiso 1 1 d . U . A 1
C123 C 0.7061(5) 0.7666(11) 0.5685(4) 0.0701(19) Uiso 1 1 d . U . A 1
C124 C 0.7376(5) 0.7030(11) 0.5984(5) 0.077(2) Uiso 1 1 d . U . A 1
C131 C 0.6793(4) 0.8335(9) 0.4446(4) 0.0613(18) Uiso 1 1 d . U . A 1
C132 C 0.6357(4) 0.7983(10) 0.4269(4) 0.0620(17) Uiso 1 1 d . U . A 1
C133 C 0.6334(4) 0.7279(10) 0.3959(4) 0.0628(17) Uiso 1 1 d . U . A 1
C134 C 0.5876(4) 0.6952(10) 0.3725(4) 0.066(2) Uiso 1 1 d . U . A 1
C201 C 0.7458(5) 0.8065(11) 0.7443(4) 0.073(2) Uiso 1 1 d . U . B 1
C202 C 0.7913(5) 0.7984(11) 0.7522(5) 0.075(2) Uiso 1 1 d . U . B 1
C203 C 0.7950(5) 0.8001(11) 0.7139(5) 0.077(2) Uiso 1 1 d . U . B 1
C204 C 0.8371(5) 0.7840(12) 0.7164(5) 0.082(3) Uiso 1 1 d . U . B 1
C211 C 0.7591(5) 0.8919(12) 0.8063(5) 0.083(3) Uiso 1 1 d . U . B 1
C212 C 0.7482(5) 0.9845(13) 0.7859(5) 0.085(2) Uiso 1 1 d . U . B 1
C213 C 0.7738(6) 1.0615(13) 0.8155(5) 0.087(2) Uiso 1 1 d . U . B 1
C214 C 0.7545(6) 1.0838(14) 0.8448(6) 0.095(3) Uiso 1 1 d . U . B 1
C221 C 0.6907(5) 0.8159(12) 0.7656(5) 0.082(2) Uiso 1 1 d . U . B 1
C222 C 0.6756(5) 0.8209(12) 0.7983(5) 0.083(2) Uiso 1 1 d . U . B 1
C223 C 0.6282(5) 0.8098(12) 0.7819(5) 0.085(2) Uiso 1 1 d . U . B 1
C224 C 0.6170(6) 0.7056(13) 0.7694(5) 0.091(3) Uiso 1 1 d . U . B 1
C231 C 0.7543(4) 0.7247(9) 0.8060(4) 0.0563(17) Uiso 1 1 d . U . B 1
C232 C 0.7381(4) 0.6347(9) 0.7864(4) 0.0582(16) Uiso 1 1 d . U . B 1
C233 C 0.7516(4) 0.5572(9) 0.8161(4) 0.0595(16) Uiso 1 1 d . U . B 1
C234 C 0.7315(4) 0.5519(10) 0.8436(4) 0.063(2) Uiso 1 1 d . U . B 1
C301 C 0.5146(6) 0.6076(13) 0.6263(5) 0.091(3) Uiso 1 1 d . U . C 1
C302 C 0.4835(6) 0.5638(13) 0.6405(5) 0.092(3) Uiso 1 1 d . U . C 1
C303 C 0.4561(6) 0.6399(14) 0.6448(5) 0.093(3) Uiso 1 1 d . U . C 1
C304 C 0.4261(6) 0.5967(14) 0.6595(6) 0.096(3) Uiso 1 1 d . U . C 1
C311 C 0.5125(5) 0.4717(11) 0.5842(5) 0.077(2) Uiso 1 1 d . U . C 1
C312 C 0.4852(5) 0.5211(12) 0.5462(5) 0.078(2) Uiso 1 1 d . U . C 1
C313 C 0.4495(5) 0.4577(12) 0.5209(5) 0.079(2) Uiso 1 1 d . U . C 1
C314 C 0.4187(5) 0.4366(12) 0.5361(5) 0.083(3) Uiso 1 1 d . U . C 1
C321 C 0.5672(5) 0.5946(11) 0.6008(4) 0.070(2) Uiso 1 1 d . U . C 1
C322 C 0.5971(5) 0.5322(11) 0.5916(4) 0.071(2) Uiso 1 1 d . U . C 1
C323 C 0.6225(5) 0.5940(11) 0.5766(4) 0.072(2) Uiso 1 1 d . U . C 1
C324 C 0.6532(5) 0.5331(11) 0.5675(5) 0.075(2) Uiso 1 1 d . U . C 1
C331 C 0.5647(6) 0.4759(14) 0.6498(6) 0.095(3) Uiso 1 1 d . U . C 1
C332 C 0.5953(6) 0.5330(14) 0.6833(6) 0.096(3) Uiso 1 1 d . U . C 1
C333 C 0.6151(6) 0.4723(14) 0.7186(6) 0.098(3) Uiso 1 1 d . U . C 1
C334 C 0.5869(6) 0.4650(15) 0.7375(6) 0.102(3) Uiso 1 1 d . U . C 1
C401 C 0.5423(5) 0.079(3) 0.7872(5) 0.095(3) Uiso 0.5 1 d D U P D 1
C402 C 0.5856(7) 0.081(3) 0.7868(9) 0.094(3) Uiso 0.5 1 d D U P D 1
C403 C 0.6211(8) 0.061(3) 0.8259(9) 0.094(3) Uiso 0.5 1 d D U P D 1
C404 C 0.6655(9) 0.067(3) 0.8287(11) 0.095(3) Uiso 0.5 1 d D U P D 1
C411 C 0.4883(10) 0.1770(15) 0.7664(10) 0.096(3) Uiso 0.5 1 d D U P D 1
C412 C 0.5179(10) 0.2497(19) 0.7616(11) 0.097(3) Uiso 0.5 1 d D U P D 1
C413 C 0.5006(12) 0.3468(18) 0.7637(10) 0.097(3) Uiso 0.5 1 d D U P D 1
C414 C 0.5179(11) 0.443(2) 0.7607(11) 0.098(3) Uiso 0.5 1 d D U P D 1
C421 C 0.4918(11) -0.0038(12) 0.7710(8) 0.096(3) Uiso 0.5 1 d D U P D 1
C422 C 0.5000 -0.0884(17) 0.7500 0.097(3) Uiso 1 2 d DS U P D 1
C423 C 0.5115(11) -0.1717(13) 0.7779(6) 0.097(3) Uiso 0.5 1 d D U P D 1
C424 C 0.5000 -0.2551(18) 0.7500 0.097(3) Uiso 1 2 d DS U P D 1
O500 O 0.7588(7) 0.0975(17) 0.4485(6) 0.187(8) Uiso 1 1 d . . . E 1
C500 C 0.7725(8) 0.1726(18) 0.4432(7) 0.118(7) Uiso 1 1 d . . . E 1
C501 C 0.7955(10) 0.238(2) 0.4764(10) 0.178(12) Uiso 1 1 d . . . E 1
C502 C 0.7644(8) 0.1963(19) 0.4069(8) 0.140(9) Uiso 1 1 d . . . E 1


_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 O7 1.728(6) . ?
W1 O1 1.877(5) . ?
W1 O18 1.921(5) . ?
W1 O13 1.929(5) . ?
W1 O23 1.934(5) . ?
W1 O19 2.322(5) . ?
W1 Mn1 3.2221(3) . ?
W2 O8 1.718(6) . ?
W2 O2 1.866(5) . ?
W2 O14 1.913(5) . ?
W2 O13 1.924(5) . ?
W2 O24 1.977(5) . ?
W2 O19 2.338(5) . ?
W2 Mn1 3.2075(3) . ?
W3 O9 1.726(6) . ?
W3 O25 1.814(5) . ?
W3 O15 1.896(6) . ?
W3 O14 1.897(5) . ?
W3 O3 2.179(6) . ?
W3 O20 2.224(5) . ?
W4 O10 1.718(6) . ?
W4 O4 1.766(6) . ?
W4 O16 1.920(6) . ?
W4 O15 1.941(6) . ?
W4 O26 2.166(6) . ?
W4 O20 2.250(5) . ?
W5 O11 1.719(6) . ?
W5 O27 1.817(6) . ?
W5 O16 1.876(6) . ?
W5 O17 1.918(6) . ?
W5 O5 2.180(6) . ?
W5 O21 2.212(5) . ?
W6 O12 1.713(6) . ?
W6 O18 1.873(5) . ?
W6 O28 1.929(6) . ?
W6 O17 1.929(6) . ?
W6 O6 1.967(5) . ?
W6 O21 2.273(5) . ?
W7 O32 1.723(6) . ?
W7 O31 1.893(6) . ?
W7 O28 1.896(6) . ?
W7 O23 1.916(5) . ?
W7 O29 1.983(6) . ?
W7 O22 2.322(5) . ?
W8 O33 1.719(6) . ?
W8 O24 1.863(5) . ?
W8 O29 1.866(6) . ?
W8 O30 1.959(6) . ?
W8 O25 2.024(6) . ?
W8 O22 2.317(5) . ?
W9 O34 1.717(6) . ?
W9 O26 1.813(6) . ?
W9 O30 1.898(6) . ?
W9 O31 1.993(6) . ?
W9 O27 2.031(6) . ?
W9 O22 2.320(5) . ?
Mn1 O1 1.928(5) 5_656 ?
Mn1 O1 1.928(5) . ?
Mn1 O2 1.939(5) 5_656 ?
Mn1 O2 1.939(5) . ?
Mn1 O19 2.223(5) 5_656 ?
Mn1 O19 2.223(5) . ?
Mn1 W2 3.2074(3) 5_656 ?
Mn1 W1 3.2221(3) 5_656 ?
Si1 O20 1.620(5) . ?
Si1 O21 1.622(5) . ?
Si1 O19 1.626(5) . ?
Si1 O22 1.650(5) . ?
N101 C101 1.529(18) . ?
N101 C111 1.534(17) . ?
N101 C131 1.534(16) . ?
N101 C121 1.539(17) . ?
N201 C201 1.523(18) . ?
N201 C211 1.533(19) . ?
N201 C231 1.537(15) . ?
N201 C221 1.547(19) . ?
N301 C301 1.50(2) . ?
N301 C311 1.538(19) . ?
N301 C321 1.547(18) . ?
N301 C331 1.55(2) . ?
N401 C411 1.598(5) . ?
N401 C411 1.598(5) 2_656 ?
N401 C421 1.601(5) . ?
N401 C421 1.601(5) 2_656 ?
N401 C401 1.604(5) . ?
N401 C401 1.604(5) 2_656 ?
C101 C102 1.54(2) . ?
C102 C103 1.59(2) . ?
C103 C104 1.60(2) . ?
C111 C112 1.49(2) . ?
C112 C113 1.55(2) . ?
C113 C114 1.55(2) . ?
C121 C122 1.57(2) . ?
C122 C123 1.49(2) . ?
C123 C124 1.54(2) . ?
C131 C132 1.513(18) . ?
C132 C133 1.541(19) . ?
C133 C134 1.584(19) . ?
C201 C202 1.53(2) . ?
C202 C203 1.53(2) . ?
C203 C204 1.48(2) . ?
C211 C212 1.52(2) . ?
C212 C213 1.59(2) . ?
C213 C214 1.57(2) . ?
C221 C222 1.55(2) . ?
C222 C223 1.55(2) . ?
C223 C224 1.58(2) . ?
C231 C232 1.496(18) . ?
C232 C233 1.530(18) . ?
C233 C234 1.498(18) . ?
C301 C302 1.55(3) . ?
C302 C303 1.52(3) . ?
C303 C304 1.53(3) . ?
C311 C312 1.56(2) . ?
C312 C313 1.55(2) . ?
C313 C314 1.47(2) . ?
C321 C322 1.54(2) . ?
C322 C323 1.54(2) . ?
C323 C324 1.55(2) . ?
C331 C332 1.55(3) . ?
C332 C333 1.53(3) . ?
C333 C334 1.46(3) . ?
C401 C402 1.549(5) . ?
C402 C403 1.549(5) . ?
C403 C404 1.546(5) . ?
C411 C412 1.45(4) 2_656 ?
C411 C412 1.553(5) . ?
C411 C411 1.77(6) 2_656 ?
C412 C412 1.23(7) 2_656 ?
C412 C411 1.45(4) 2_656 ?
C412 C413 1.548(5) . ?
C412 C413 1.68(3) 2_656 ?
C413 C413 1.04(7) 2_656 ?
C413 C414 1.548(5) . ?
C413 C414 1.66(4) 2_656 ?
C413 C412 1.68(3) 2_656 ?
C414 C414 1.21(7) 2_656 ?
C414 C413 1.66(4) 2_656 ?
C421 C422 1.554(5) . ?
C421 C421 1.92(4) 2_656 ?
C422 C423 1.551(5) . ?
C422 C423 1.551(5) 2_656 ?
C422 C421 1.554(5) 2_656 ?
C423 C424 1.552(5) . ?
C423 C423 1.96(4) 2_656 ?
C424 C423 1.553(5) 2_656 ?
O500 C500 1.24(3) . ?
C500 C502 1.34(3) . ?
C500 C501 1.53(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 W1 O1 100.5(2) . . ?
O7 W1 O18 101.0(2) . . ?
O1 W1 O18 90.0(2) . . ?
O7 W1 O13 99.0(2) . . ?
O1 W1 O13 90.8(2) . . ?
O18 W1 O13 159.5(2) . . ?
O7 W1 O23 100.8(2) . . ?
O1 W1 O23 158.6(2) . . ?
O18 W1 O23 83.8(2) . . ?
O13 W1 O23 88.1(2) . . ?
O7 W1 O19 173.0(2) . . ?
O1 W1 O19 76.23(19) . . ?
O18 W1 O19 85.3(2) . . ?
O13 W1 O19 75.0(2) . . ?
O23 W1 O19 82.9(2) . . ?
O7 W1 Mn1 132.83(18) . . ?
O1 W1 Mn1 32.61(15) . . ?
O18 W1 Mn1 87.27(15) . . ?
O13 W1 Mn1 82.37(15) . . ?
O23 W1 Mn1 126.32(16) . . ?
O19 W1 Mn1 43.62(12) . . ?
O8 W2 O2 99.8(3) . . ?
O8 W2 O14 101.3(2) . . ?
O2 W2 O14 91.7(2) . . ?
O8 W2 O13 100.8(3) . . ?
O2 W2 O13 91.9(2) . . ?
O14 W2 O13 156.6(2) . . ?
O8 W2 O24 100.0(3) . . ?
O2 W2 O24 160.2(2) . . ?
O14 W2 O24 82.8(2) . . ?
O13 W2 O24 86.1(2) . . ?
O8 W2 O19 174.3(2) . . ?
O2 W2 O19 77.1(2) . . ?
O14 W2 O19 83.64(19) . . ?
O13 W2 O19 74.70(19) . . ?
O24 W2 O19 83.4(2) . . ?
O8 W2 Mn1 132.86(19) . . ?
O2 W2 Mn1 33.25(16) . . ?
O14 W2 Mn1 87.65(15) . . ?
O13 W2 Mn1 82.84(15) . . ?
O24 W2 Mn1 127.15(16) . . ?
O19 W2 Mn1 43.87(12) . . ?
O9 W3 O25 102.3(3) . . ?
O9 W3 O15 96.3(3) . . ?
O25 W3 O15 99.5(2) . . ?
O9 W3 O14 100.9(3) . . ?
O25 W3 O14 91.4(2) . . ?
O15 W3 O14 157.1(2) . . ?
O9 W3 O3 90.9(3) . . ?
O25 W3 O3 164.5(2) . . ?
O15 W3 O3 86.9(2) . . ?
O14 W3 O3 78.0(2) . . ?
O9 W3 O20 165.0(3) . . ?
O25 W3 O20 90.7(2) . . ?
O15 W3 O20 74.0(2) . . ?
O14 W3 O20 86.0(2) . . ?
O3 W3 O20 77.4(2) . . ?
O10 W4 O4 102.0(3) . . ?
O10 W4 O16 100.3(3) . . ?
O4 W4 O16 94.5(3) . . ?
O10 W4 O15 99.3(3) . . ?
O4 W4 O15 95.4(3) . . ?
O16 W4 O15 155.6(2) . . ?
O10 W4 O26 91.2(3) . . ?
O4 W4 O26 166.6(2) . . ?
O16 W4 O26 81.1(2) . . ?
O15 W4 O26 84.2(2) . . ?
O10 W4 O20 166.4(2) . . ?
O4 W4 O20 89.9(2) . . ?
O16 W4 O20 85.3(2) . . ?
O15 W4 O20 72.6(2) . . ?
O26 W4 O20 77.22(19) . . ?
O11 W5 O27 102.4(3) . . ?
O11 W5 O16 100.8(3) . . ?
O27 W5 O16 94.4(3) . . ?
O11 W5 O17 97.3(3) . . ?
O27 W5 O17 97.8(3) . . ?
O16 W5 O17 155.4(2) . . ?
O11 W5 O5 92.8(3) . . ?
O27 W5 O5 164.7(2) . . ?
O16 W5 O5 82.3(2) . . ?
O17 W5 O5 80.4(2) . . ?
O11 W5 O21 167.5(3) . . ?
O27 W5 O21 88.4(2) . . ?
O16 W5 O21 84.5(2) . . ?
O17 W5 O21 74.7(2) . . ?
O5 W5 O21 76.5(2) . . ?
O12 W6 O18 102.8(3) . . ?
O12 W6 O28 99.7(3) . . ?
O18 W6 O28 87.5(2) . . ?
O12 W6 O17 96.5(3) . . ?
O18 W6 O17 160.7(2) . . ?
O28 W6 O17 90.6(2) . . ?
O12 W6 O6 99.0(3) . . ?
O18 W6 O6 87.9(2) . . ?
O28 W6 O6 161.3(2) . . ?
O17 W6 O6 87.8(2) . . ?
O12 W6 O21 169.5(2) . . ?
O18 W6 O21 87.6(2) . . ?
O28 W6 O21 82.2(2) . . ?
O17 W6 O21 73.1(2) . . ?
O6 W6 O21 79.5(2) . . ?
O32 W7 O31 101.7(3) . . ?
O32 W7 O28 101.7(3) . . ?
O31 W7 O28 91.4(3) . . ?
O32 W7 O23 102.2(3) . . ?
O31 W7 O23 155.9(2) . . ?
O28 W7 O23 86.4(2) . . ?
O32 W7 O29 96.3(3) . . ?
O31 W7 O29 88.0(3) . . ?
O28 W7 O29 161.7(2) . . ?
O23 W7 O29 86.7(2) . . ?
O32 W7 O22 168.4(3) . . ?
O31 W7 O22 73.2(2) . . ?
O28 W7 O22 88.9(2) . . ?
O23 W7 O22 82.8(2) . . ?
O29 W7 O22 73.4(2) . . ?
O33 W8 O24 102.6(3) . . ?
O33 W8 O29 101.2(3) . . ?
O24 W8 O29 95.4(2) . . ?
O33 W8 O30 99.3(3) . . ?
O24 W8 O30 156.0(2) . . ?
O29 W8 O30 89.8(3) . . ?
O33 W8 O25 99.9(3) . . ?
O24 W8 O25 83.9(2) . . ?
O29 W8 O25 158.5(2) . . ?
O30 W8 O25 82.8(2) . . ?
O33 W8 O22 171.8(2) . . ?
O24 W8 O22 85.3(2) . . ?
O29 W8 O22 75.5(2) . . ?
O30 W8 O22 73.4(2) . . ?
O25 W8 O22 83.0(2) . . ?
O34 W9 O26 104.0(3) . . ?
O34 W9 O30 98.8(3) . . ?
O26 W9 O30 97.6(3) . . ?
O34 W9 O31 98.6(3) . . ?
O26 W9 O31 155.9(2) . . ?
O30 W9 O31 87.1(3) . . ?
O34 W9 O27 99.2(3) . . ?
O26 W9 O27 85.8(2) . . ?
O30 W9 O27 160.3(2) . . ?
O31 W9 O27 82.3(2) . . ?
O34 W9 O22 168.0(3) . . ?
O26 W9 O22 86.8(2) . . ?
O30 W9 O22 74.4(2) . . ?
O31 W9 O22 71.6(2) . . ?
O27 W9 O22 86.5(2) . . ?
O1 Mn1 O1 180.0 5_656 . ?
O1 Mn1 O2 88.2(2) 5_656 5_656 ?
O1 Mn1 O2 91.8(2) . 5_656 ?
O1 Mn1 O2 91.8(2) 5_656 . ?
O1 Mn1 O2 88.2(2) . . ?
O2 Mn1 O2 180.0 5_656 . ?
O1 Mn1 O19 77.75(19) 5_656 5_656 ?
O1 Mn1 O19 102.3(2) . 5_656 ?
O2 Mn1 O19 78.65(19) 5_656 5_656 ?
O2 Mn1 O19 101.35(19) . 5_656 ?
O1 Mn1 O19 102.3(2) 5_656 . ?
O1 Mn1 O19 77.75(19) . . ?
O2 Mn1 O19 101.36(19) 5_656 . ?
O2 Mn1 O19 78.65(19) . . ?
O19 Mn1 O19 180.0(2) 5_656 . ?
O1 Mn1 W2 82.12(15) 5_656 5_656 ?
O1 Mn1 W2 97.88(15) . 5_656 ?
O2 Mn1 W2 31.84(15) 5_656 5_656 ?
O2 Mn1 W2 148.16(15) . 5_656 ?
O19 Mn1 W2 46.81(13) 5_656 5_656 ?
O19 Mn1 W2 133.19(13) . 5_656 ?
O1 Mn1 W2 97.88(15) 5_656 . ?
O1 Mn1 W2 82.12(15) . . ?
O2 Mn1 W2 148.16(15) 5_656 . ?
O2 Mn1 W2 31.84(15) . . ?
O19 Mn1 W2 133.19(13) 5_656 . ?
O19 Mn1 W2 46.80(13) . . ?
W2 Mn1 W2 180.0 5_656 . ?
O1 Mn1 W1 148.36(15) 5_656 . ?
O1 Mn1 W1 31.64(15) . . ?
O2 Mn1 W1 97.31(15) 5_656 . ?
O2 Mn1 W1 82.69(15) . . ?
O19 Mn1 W1 133.90(12) 5_656 . ?
O19 Mn1 W1 46.10(12) . . ?
W2 Mn1 W1 117.869(7) 5_656 . ?
W2 Mn1 W1 62.130(7) . . ?
O1 Mn1 W1 31.65(15) 5_656 5_656 ?
O1 Mn1 W1 148.36(15) . 5_656 ?
O2 Mn1 W1 82.69(15) 5_656 5_656 ?
O2 Mn1 W1 97.31(15) . 5_656 ?
O19 Mn1 W1 46.10(12) 5_656 5_656 ?
O19 Mn1 W1 133.90(12) . 5_656 ?
W2 Mn1 W1 62.130(7) 5_656 5_656 ?
W2 Mn1 W1 117.871(7) . 5_656 ?
W1 Mn1 W1 180.0 . 5_656 ?
O20 Si1 O21 113.8(3) . . ?
O20 Si1 O19 109.9(3) . . ?
O21 Si1 O19 110.7(3) . . ?
O20 Si1 O22 107.6(3) . . ?
O21 Si1 O22 106.6(3) . . ?
O19 Si1 O22 108.2(3) . . ?
W1 O1 Mn1 115.7(3) . . ?
W2 O2 Mn1 114.9(3) . . ?
W2 O13 W1 118.8(3) . . ?
W3 O14 W2 149.3(3) . . ?
W3 O15 W4 118.5(3) . . ?
W5 O16 W4 151.5(3) . . ?
W5 O17 W6 117.6(3) . . ?
W6 O18 W1 151.6(3) . . ?
Si1 O19 Mn1 124.1(3) . . ?
Si1 O19 W1 125.7(3) . . ?
Mn1 O19 W1 90.27(17) . . ?
Si1 O19 W2 125.7(3) . . ?
Mn1 O19 W2 89.33(17) . . ?
W1 O19 W2 90.78(17) . . ?
Si1 O20 W3 124.3(3) . . ?
Si1 O20 W4 128.5(3) . . ?
W3 O20 W4 94.96(19) . . ?
Si1 O21 W5 125.7(3) . . ?
Si1 O21 W6 128.2(3) . . ?
W5 O21 W6 94.39(18) . . ?
Si1 O22 W8 126.9(3) . . ?
Si1 O22 W9 121.0(3) . . ?
W8 O22 W9 92.21(18) . . ?
Si1 O22 W7 122.6(3) . . ?
W8 O22 W7 91.60(17) . . ?
W9 O22 W7 93.78(17) . . ?
W7 O23 W1 152.9(3) . . ?
W8 O24 W2 155.9(3) . . ?
W3 O25 W8 145.4(3) . . ?
W9 O26 W4 153.6(3) . . ?
W5 O27 W9 143.0(3) . . ?
W7 O28 W6 147.8(3) . . ?
W8 O29 W7 119.5(3) . . ?
W9 O30 W8 120.0(3) . . ?
W7 O31 W9 121.4(3) . . ?
C101 N101 C111 110.4(10) . . ?
C101 N101 C131 115.4(10) . . ?
C111 N101 C131 103.5(9) . . ?
C101 N101 C121 103.1(10) . . ?
C111 N101 C121 112.4(10) . . ?
C131 N101 C121 112.3(10) . . ?
C201 N201 C211 113.0(11) . . ?
C201 N201 C231 113.0(10) . . ?
C211 N201 C231 104.3(10) . . ?
C201 N201 C221 104.1(10) . . ?
C211 N201 C221 111.9(11) . . ?
C231 N201 C221 110.8(10) . . ?
C301 N301 C311 112.4(12) . . ?
C301 N301 C321 106.9(12) . . ?
C311 N301 C321 109.7(11) . . ?
C301 N301 C331 110.8(12) . . ?
C311 N301 C331 105.0(12) . . ?
C321 N301 C331 112.1(11) . . ?
C411 N401 C411 67(2) . 2_656 ?
C411 N401 C421 109.9(14) . . ?
C411 N401 C421 174(2) 2_656 . ?
C411 N401 C421 174(2) . 2_656 ?
C411 N401 C421 109.9(14) 2_656 2_656 ?
C421 N401 C421 73.6(18) . 2_656 ?
C411 N401 C401 90(2) . . ?
C411 N401 C401 95(2) 2_656 . ?
C421 N401 C401 79(2) . . ?
C421 N401 C401 96(2) 2_656 . ?
C411 N401 C401 95(2) . 2_656 ?
C411 N401 C401 90(2) 2_656 2_656 ?
C421 N401 C401 96(2) . 2_656 ?
C421 N401 C401 79(2) 2_656 2_656 ?
C401 N401 C401 174(3) . 2_656 ?
N101 C101 C102 112.6(12) . . ?
C101 C102 C103 102.5(12) . . ?
C102 C103 C104 105.4(13) . . ?
C112 C111 N101 116.3(12) . . ?
C111 C112 C113 109.8(12) . . ?
C114 C113 C112 111.7(13) . . ?
N101 C121 C122 114.4(11) . . ?
C123 C122 C121 108.5(12) . . ?
C122 C123 C124 120.0(13) . . ?
C132 C131 N101 114.4(11) . . ?
C131 C132 C133 107.0(11) . . ?
C132 C133 C134 110.7(11) . . ?
N201 C201 C202 113.2(12) . . ?
C201 C202 C203 107.8(13) . . ?
C204 C203 C202 114.5(14) . . ?
C212 C211 N201 112.9(13) . . ?
C211 C212 C213 107.2(14) . . ?
C214 C213 C212 111.3(15) . . ?
N201 C221 C222 112.8(13) . . ?
C223 C222 C221 109.9(14) . . ?
C222 C223 C224 108.8(14) . . ?
C232 C231 N201 114.1(10) . . ?
C231 C232 C233 108.7(11) . . ?
C234 C233 C232 117.8(11) . . ?
N301 C301 C302 114.4(15) . . ?
C303 C302 C301 108.8(16) . . ?
C302 C303 C304 108.6(16) . . ?
N301 C311 C312 113.4(13) . . ?
C313 C312 C311 110.9(14) . . ?
C314 C313 C312 115.5(14) . . ?
C322 C321 N301 112.4(12) . . ?
C323 C322 C321 108.2(13) . . ?
C322 C323 C324 109.3(13) . . ?
C332 C331 N301 111.4(15) . . ?
C333 C332 C331 110.3(17) . . ?
C334 C333 C332 108.6(17) . . ?
C402 C401 N401 124.9(19) . . ?
C403 C402 C401 114.6(19) . . ?
C404 C403 C402 118(3) . . ?
C412 C411 C412 48(3) 2_656 . ?
C412 C411 N401 107(3) 2_656 . ?
C412 C411 N401 103(2) . . ?
C412 C411 C411 56.6(18) 2_656 2_656 ?
C412 C411 C411 51.4(15) . 2_656 ?
N401 C411 C411 56.4(12) . 2_656 ?
C412 C412 C411 70(2) 2_656 2_656 ?
C412 C412 C413 73.6(19) 2_656 . ?
C411 C412 C413 139(3) 2_656 . ?
C412 C412 C411 62(2) 2_656 . ?
C411 C412 C411 72(2) 2_656 . ?
C413 C412 C411 108(2) . . ?
C412 C412 C413 62.0(17) 2_656 2_656 ?
C411 C412 C413 106(2) 2_656 2_656 ?
C413 C412 C413 37(2) . 2_656 ?
C411 C412 C413 120(3) . 2_656 ?
C413 C413 C414 77(2) 2_656 . ?
C413 C413 C412 78(2) 2_656 . ?
C414 C413 C412 129(3) . . ?
C413 C413 C414 65(2) 2_656 2_656 ?
C414 C413 C414 44(3) . 2_656 ?
C412 C413 C414 144(3) . 2_656 ?
C413 C413 C412 64.4(19) 2_656 2_656 ?
C414 C413 C412 141(3) . 2_656 ?
C412 C413 C412 44(2) . 2_656 ?
C414 C413 C412 114(2) 2_656 2_656 ?
C414 C414 C413 73(2) 2_656 . ?
C414 C414 C413 63.1(18) 2_656 2_656 ?
C413 C414 C413 38(2) . 2_656 ?
C422 C421 N401 105.1(19) . . ?
C422 C421 C421 51.9(10) . 2_656 ?
N401 C421 C421 53.2(9) . 2_656 ?
C423 C422 C423 78(2) . 2_656 ?
C423 C422 C421 107.9(12) . . ?
C423 C422 C421 156(2) 2_656 . ?
C423 C422 C421 156(2) . 2_656 ?
C423 C422 C421 107.9(12) 2_656 2_656 ?
C421 C422 C421 76.2(19) . 2_656 ?
C422 C423 C424 102(2) . . ?
C422 C423 C423 50.9(10) . 2_656 ?
C424 C423 C423 50.9(10) . 2_656 ?
C423 C424 C423 78(2) . 2_656 ?
O500 C500 C502 117(3) . . ?
O500 C500 C501 121(3) . . ?
C502 C500 C501 122(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 W1 O1 Mn1 -173.8(3) . . . . ?
O18 W1 O1 Mn1 85.0(3) . . . . ?
O13 W1 O1 Mn1 -74.5(3) . . . . ?
O23 W1 O1 Mn1 12.2(8) . . . . ?
O19 W1 O1 Mn1 -0.2(2) . . . . ?
O8 W2 O2 Mn1 175.2(3) . . . . ?
O14 W2 O2 Mn1 -83.0(3) . . . . ?
O13 W2 O2 Mn1 73.9(3) . . . . ?
O24 W2 O2 Mn1 -9.8(8) . . . . ?
O19 W2 O2 Mn1 0.0(2) . . . . ?
O9 W3 O14 W2 132.8(6) . . . . ?
O25 W3 O14 W2 29.9(6) . . . . ?
O15 W3 O14 W2 -89.1(8) . . . . ?
O3 W3 O14 W2 -138.6(6) . . . . ?
O20 W3 O14 W2 -60.7(6) . . . . ?
O9 W3 O15 W4 167.3(3) . . . . ?
O25 W3 O15 W4 -89.0(3) . . . . ?
O14 W3 O15 W4 28.5(8) . . . . ?
O3 W3 O15 W4 76.7(3) . . . . ?
O20 W3 O15 W4 -1.1(3) . . . . ?
O11 W5 O16 W4 130.9(7) . . . . ?
O27 W5 O16 W4 27.3(7) . . . . ?
O17 W5 O16 W4 -92.4(8) . . . . ?
O5 W5 O16 W4 -137.7(7) . . . . ?
O21 W5 O16 W4 -60.6(7) . . . . ?
O12 W6 O18 W1 -134.1(6) . . . . ?
O28 W6 O18 W1 -34.7(6) . . . . ?
O17 W6 O18 W1 50.0(11) . . . . ?
O6 W6 O18 W1 127.1(6) . . . . ?
O21 W6 O18 W1 47.6(6) . . . . ?
O20 Si1 O19 Mn1 -62.1(4) . . . . ?
O21 Si1 O19 Mn1 64.3(4) . . . . ?
O22 Si1 O19 Mn1 -179.3(3) . . . . ?
O20 Si1 O19 W1 178.3(3) . . . . ?
O21 Si1 O19 W1 -55.3(4) . . . . ?
O22 Si1 O19 W1 61.1(4) . . . . ?
O20 Si1 O19 W2 55.9(4) . . . . ?
O21 Si1 O19 W2 -177.7(3) . . . . ?
O22 Si1 O19 W2 -61.3(4) . . . . ?
O21 Si1 O20 W3 174.7(3) . . . . ?
O19 Si1 O20 W3 -60.6(4) . . . . ?
O22 Si1 O20 W3 57.0(4) . . . . ?
O21 Si1 O20 W4 42.1(4) . . . . ?
O19 Si1 O20 W4 166.8(3) . . . . ?
O22 Si1 O20 W4 -75.6(4) . . . . ?
O20 Si1 O21 W5 -52.9(4) . . . . ?
O19 Si1 O21 W5 -177.1(3) . . . . ?
O22 Si1 O21 W5 65.5(4) . . . . ?
O20 Si1 O21 W6 174.0(3) . . . . ?
O19 Si1 O21 W6 49.7(4) . . . . ?
O22 Si1 O21 W6 -67.7(4) . . . . ?
O20 Si1 O22 W8 -62.0(4) . . . . ?
O21 Si1 O22 W8 175.7(3) . . . . ?
O19 Si1 O22 W8 56.7(4) . . . . ?
O20 Si1 O22 W9 58.4(4) . . . . ?
O21 Si1 O22 W9 -63.9(4) . . . . ?
O19 Si1 O22 W9 177.0(3) . . . . ?
O20 Si1 O22 W7 176.7(3) . . . . ?
O21 Si1 O22 W7 54.4(4) . . . . ?
O19 Si1 O22 W7 -64.7(4) . . . . ?
O33 W8 O24 W2 -136.0(8) . . . . ?
O29 W8 O24 W2 121.2(8) . . . . ?
O30 W8 O24 W2 19.5(12) . . . . ?
O25 W8 O24 W2 -37.2(8) . . . . ?
O22 W8 O24 W2 46.3(8) . . . . ?
O9 W3 O25 W8 -133.1(6) . . . . ?
O15 W3 O25 W8 128.2(5) . . . . ?
O14 W3 O25 W8 -31.7(6) . . . . ?
O3 W3 O25 W8 14.8(13) . . . . ?
O20 W3 O25 W8 54.3(6) . . . . ?
O34 W9 O26 W4 -134.9(7) . . . . ?
O30 W9 O26 W4 124.0(7) . . . . ?
O31 W9 O26 W4 24.1(11) . . . . ?
O27 W9 O26 W4 -36.5(7) . . . . ?
O22 W9 O26 W4 50.2(7) . . . . ?
O11 W5 O27 W9 -132.6(5) . . . . ?
O16 W5 O27 W9 -30.4(5) . . . . ?
O17 W5 O27 W9 128.2(5) . . . . ?
O5 W5 O27 W9 46.4(12) . . . . ?
O21 W5 O27 W9 53.9(5) . . . . ?
O32 W7 O28 W6 -130.7(6) . . . . ?
O31 W7 O28 W6 127.0(6) . . . . ?
O23 W7 O28 W6 -29.0(6) . . . . ?
O29 W7 O28 W6 39.1(12) . . . . ?
O22 W7 O28 W6 53.8(6) . . . . ?
O33 W8 O29 W7 171.9(3) . . . . ?
O24 W8 O29 W7 -84.1(3) . . . . ?
O30 W8 O29 W7 72.4(3) . . . . ?
O25 W8 O29 W7 3.0(8) . . . . ?
O22 W8 O29 W7 -0.4(3) . . . . ?
O34 W9 O30 W8 169.9(4) . . . . ?
O26 W9 O30 W8 -84.6(4) . . . . ?
O31 W9 O30 W8 71.7(4) . . . . ?
O27 W9 O30 W8 14.3(10) . . . . ?
O22 W9 O30 W8 0.0(3) . . . . ?
O32 W7 O31 W9 168.8(4) . . . . ?
O28 W7 O31 W9 -89.0(4) . . . . ?
O23 W7 O31 W9 -4.7(9) . . . . ?
O29 W7 O31 W9 72.7(4) . . . . ?
O22 W7 O31 W9 -0.5(3) . . . . ?
C111 N101 C101 C102 63.3(15) . . . . ?
C131 N101 C101 C102 -53.6(15) . . . . ?
C121 N101 C101 C102 -176.4(12) . . . . ?
N101 C101 C102 C103 -168.7(11) . . . . ?
C101 C102 C103 C104 -175.0(12) . . . . ?
C101 N101 C111 C112 59.5(15) . . . . ?
C131 N101 C111 C112 -176.3(12) . . . . ?
C121 N101 C111 C112 -55.0(15) . . . . ?
N101 C111 C112 C113 167.6(11) . . . . ?
C111 C112 C113 C114 176.2(13) . . . . ?
C101 N101 C121 C122 -173.8(11) . . . . ?
C111 N101 C121 C122 -54.9(14) . . . . ?
C131 N101 C121 C122 61.3(14) . . . . ?
N101 C121 C122 C123 162.7(11) . . . . ?
C121 C122 C123 C124 -166.4(13) . . . . ?
C101 N101 C131 C132 -56.9(15) . . . . ?
C111 N101 C131 C132 -177.7(11) . . . . ?
C121 N101 C131 C132 60.8(14) . . . . ?
N101 C131 C132 C133 -179.5(10) . . . . ?
C131 C132 C133 C134 -173.8(11) . . . . ?
C211 N201 C201 C202 59.5(16) . . . . ?
C231 N201 C201 C202 -58.6(15) . . . . ?
C221 N201 C201 C202 -178.8(12) . . . . ?
N201 C201 C202 C203 -177.4(12) . . . . ?
C201 C202 C203 C204 -174.5(14) . . . . ?
C201 N201 C211 C212 54.7(17) . . . . ?
C231 N201 C211 C212 177.8(13) . . . . ?
C221 N201 C211 C212 -62.4(16) . . . . ?
N201 C211 C212 C213 -177.4(13) . . . . ?
C211 C212 C213 C214 -76.9(18) . . . . ?
C201 N201 C221 C222 -179.6(13) . . . . ?
C211 N201 C221 C222 -57.3(17) . . . . ?
C231 N201 C221 C222 58.6(16) . . . . ?
N201 C221 C222 C223 -170.4(13) . . . . ?
C221 C222 C223 C224 72.4(18) . . . . ?
C201 N201 C231 C232 -56.0(14) . . . . ?
C211 N201 C231 C232 -179.2(11) . . . . ?
C221 N201 C231 C232 60.3(14) . . . . ?
N201 C231 C232 C233 -171.7(10) . . . . ?
C231 C232 C233 C234 71.9(15) . . . . ?
C311 N301 C301 C302 57.7(18) . . . . ?
C321 N301 C301 C302 178.1(14) . . . . ?
C331 N301 C301 C302 -59.4(18) . . . . ?
N301 C301 C302 C303 -171.5(14) . . . . ?
C301 C302 C303 C304 -179.0(15) . . . . ?
C301 N301 C311 C312 61.1(17) . . . . ?
C321 N301 C311 C312 -57.7(15) . . . . ?
C331 N301 C311 C312 -178.3(13) . . . . ?
N301 C311 C312 C313 -161.8(12) . . . . ?
C311 C312 C313 C314 66.6(19) . . . . ?
C301 N301 C321 C322 175.4(12) . . . . ?
C311 N301 C321 C322 -62.5(15) . . . . ?
C331 N301 C321 C322 53.7(16) . . . . ?
N301 C321 C322 C323 178.7(11) . . . . ?
C321 C322 C323 C324 179.3(12) . . . . ?
C301 N301 C331 C332 -61.4(18) . . . . ?
C311 N301 C331 C332 177.1(14) . . . . ?
C321 N301 C331 C332 58.0(18) . . . . ?
N301 C331 C332 C333 171.6(14) . . . . ?
C331 C332 C333 C334 -81(2) . . . . ?
C411 N401 C401 C402 -120(4) . . . . ?
C411 N401 C401 C402 -53(4) 2_656 . . . ?
C421 N401 C401 C402 129(4) . . . . ?
C421 N401 C401 C402 57(4) 2_656 . . . ?
N401 C401 C402 C403 -172(3) . . . . ?
C401 C402 C403 C404 -176(3) . . . . ?
C411 N401 C411 C412 25.9(17) 2_656 . . 2_656 ?
C421 N401 C411 C412 -160(3) . . . 2_656 ?
C401 N401 C411 C412 122(3) . . . 2_656 ?
C401 N401 C411 C412 -62(3) 2_656 . . 2_656 ?
C411 N401 C411 C412 -23.6(15) 2_656 . . . ?
C421 N401 C411 C412 150(3) . . . . ?
C401 N401 C411 C412 72(3) . . . . ?
C401 N401 C411 C412 -111(3) 2_656 . . . ?
C421 N401 C411 C411 174(2) . . . 2_656 ?
C401 N401 C411 C411 96(2) . . . 2_656 ?
C401 N401 C411 C411 -87(2) 2_656 . . 2_656 ?
N401 C411 C412 C412 102(3) . . . 2_656 ?
C411 C411 C412 C412 77(3) 2_656 . . 2_656 ?
C412 C411 C412 C411 -77(3) 2_656 . . 2_656 ?
N401 C411 C412 C411 25.3(15) . . . 2_656 ?
C412 C411 C412 C413 60(2) 2_656 . . . ?
N401 C411 C412 C413 162(3) . . . . ?
C411 C411 C412 C413 136(3) 2_656 . . . ?
C412 C411 C412 C413 21(2) 2_656 . . 2_656 ?
N401 C411 C412 C413 123(2) . . . 2_656 ?
C411 C411 C412 C413 98(3) 2_656 . . 2_656 ?
C412 C412 C413 C413 -65(4) 2_656 . . 2_656 ?
C411 C412 C413 C413 -35(6) 2_656 . . 2_656 ?
C411 C412 C413 C413 -117(4) . . . 2_656 ?
C412 C412 C413 C414 -128(4) 2_656 . . . ?
C411 C412 C413 C414 -97(6) 2_656 . . . ?
C411 C412 C413 C414 -180(4) . . . . ?
C413 C412 C413 C414 -62(4) 2_656 . . . ?
C412 C412 C413 C414 -65(5) 2_656 . . 2_656 ?
C411 C412 C413 C414 -35(8) 2_656 . . 2_656 ?
C411 C412 C413 C414 -117(5) . . . 2_656 ?
C413 C412 C413 C414 0(3) 2_656 . . 2_656 ?
C411 C412 C413 C412 30(4) 2_656 . . 2_656 ?
C411 C412 C413 C412 -52(2) . . . 2_656 ?
C413 C412 C413 C412 65(4) 2_656 . . 2_656 ?
C413 C413 C414 C414 68(4) 2_656 . . 2_656 ?
C412 C413 C414 C414 131(4) . . . 2_656 ?
C412 C413 C414 C414 68(6) 2_656 . . 2_656 ?
C412 C413 C414 C413 63(4) . . . 2_656 ?
C414 C413 C414 C413 -68(4) 2_656 . . 2_656 ?
C412 C413 C414 C413 0(3) 2_656 . . 2_656 ?
C411 N401 C421 C422 174(2) . . . . ?
C421 N401 C421 C422 -0.004(12) 2_656 . . . ?
C401 N401 C421 C422 -100(2) . . . . ?
C401 N401 C421 C422 77(2) 2_656 . . . ?
C411 N401 C421 C421 174(2) . . . 2_656 ?
C401 N401 C421 C421 -100(2) . . . 2_656 ?
C401 N401 C421 C421 77(2) 2_656 . . 2_656 ?
N401 C421 C422 C423 156(2) . . . . ?
C421 C421 C422 C423 156(2) 2_656 . . . ?
N401 C421 C422 C423 -103(4) . . . 2_656 ?
C421 C421 C422 C423 -103(4) 2_656 . . 2_656 ?
N401 C421 C422 C421 0.004(12) . . . 2_656 ?
C423 C422 C423 C424 0.000(9) 2_656 . . . ?
C421 C422 C423 C424 156(2) . . . . ?
C421 C422 C423 C424 -108(4) 2_656 . . . ?
C421 C422 C423 C423 156(2) . . . 2_656 ?
C421 C422 C423 C423 -108(4) 2_656 . . 2_656 ?
C422 C423 C424 C423 0.000(12) . . . 2_656 ?

_refine_diff_density_max         2.980
_refine_diff_density_min         -2.170
_refine_diff_density_rms         0.248

_shelxl_version_number           2014/6



