# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_hybrid1
_database_code_depnum_ccdc_archive 'CCDC 2296689'
loop_
_audit_author_name
_audit_author_address
'chen yuechen'
;Fuzhou University
China
;
_audit_update_record             
;
2024-01-05 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;
_audit_creation_date             2023-12-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O40 P W12, C18 H15 N6, 2(C5 H9 N O)'
_chemical_formula_sum            'C28 H33 N8 O42 P W12'
_chemical_formula_weight         3390.79
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.8086(8)
_cell_length_b                   16.9349(6)
_cell_length_c                   20.8369(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.892(3)
_cell_angle_gamma                90
_cell_volume                     6886.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9414
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2570
_cell_measurement_theta_min      2.3930
_shelx_estimated_absorpt_T_max   0.690
_shelx_estimated_absorpt_T_min   0.501
_exptl_absorpt_coefficient_mu    20.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5984
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27755
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.779
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00  80.00   0.50    6.50    --   -9.80  38.00 -24.00  358
  2  ω     24.00  50.00   0.50    6.50    --    5.00  55.00-150.00   52
  3  ω    -83.00 -57.00   0.50    6.50    --    5.00  55.00-150.00   52
  4  ω      1.00  80.00   0.50    6.50    --   -9.80  55.00  90.00  158
  5  ω    -99.00 -42.00   0.50    6.50    --   -9.80  55.00  90.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4684
_reflns_number_total             6078
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.450
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.226
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6078
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+173.5100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0923
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O00Q) \\sim Ueq, Uanis(O011) \\sim Ueq, Uanis(O016) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O14(0.5) O15(0.5) O16(0.5) O17(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C20(H20A,H20B), C24(H24A,H24B)
4.b Aromatic/amide H refined with riding coordinates:
 N008(H008), N00E(H00E), C00K(H00K), C00M(H00M), C00S(H00S), C00U(H00U),
 C00W(H00W), C012(H012)
4.c Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W001 W 0.70970(3) 0.04623(3) 0.51269(2) 0.04330(15) Uani 1 1 d . . . . .
W002 W 0.74506(3) 0.16546(3) 0.65538(2) 0.04170(15) Uani 1 1 d . . . . .
W003 W 0.78612(3) 0.36835(3) 0.64265(2) 0.04496(15) Uani 1 1 d . . . . .
W004 W 0.87966(3) 0.11449(3) 0.56935(2) 0.04792(16) Uani 1 1 d . . . . .
W005 W 0.91996(3) 0.31749(4) 0.55600(3) 0.05268(17) Uani 1 1 d . . . . .
W006 W 0.88401(3) 0.19800(3) 0.41347(3) 0.05418(17) Uani 1 1 d . . . . .
P007 P 0.750000 0.250000 0.500000 0.0259(8) Uani 1 2 d S . P . .
N008 N 1.000000 0.3060(9) 0.750000 0.049(4) Uani 1 2 d S T P . .
H008 H 1.000000 0.356799 0.749999 0.058 Uiso 1 2 calc R U P . .
O009 O 0.8329(5) 0.1332(6) 0.6392(4) 0.060(3) Uani 1 1 d . . . . .
O00A O 0.7085(5) 0.0837(6) 0.5975(4) 0.064(3) Uani 1 1 d . . . . .
O00B O 0.7202(5) 0.0567(7) 0.4248(4) 0.072(3) Uani 1 1 d . . . . .
O00C O 0.8745(5) 0.3439(7) 0.6260(4) 0.078(3) Uani 1 1 d . . . . .
O00D O 0.8784(5) 0.4083(7) 0.5125(4) 0.078(3) Uani 1 1 d . . . . .
N00E N 0.7612(6) -0.1809(7) 0.6758(5) 0.050(3) Uani 1 1 d . . . . .
H00E H 0.724045 -0.206481 0.662040 0.061 Uiso 1 1 calc R U . . .
O00F O 0.8066(5) 0.0467(6) 0.5345(4) 0.067(3) Uani 1 1 d . . . . .
O00G O 0.9404(5) 0.0508(6) 0.6012(5) 0.073(3) Uani 1 1 d . . . . .
O00H O 0.8046(6) 0.4232(5) 0.7107(4) 0.073(3) Uani 1 1 d . . . . .
N00I N 0.9393(5) 0.0209(6) 0.7431(4) 0.039(2) Uani 1 1 d . . . . .
O00J O 0.9472(5) 0.1743(6) 0.3736(4) 0.063(3) Uani 1 1 d . . . . .
C00K C 0.9439(6) 0.1856(6) 0.7637(5) 0.036(3) Uani 1 1 d . . . . .
H00K H 0.905404 0.158769 0.772264 0.043 Uiso 1 1 calc R U . . .
N00L N 1.1231(7) 0.1286(7) 0.5589(7) 0.074(4) Uani 1 1 d . . . . .
C00M C 0.9464(6) 0.2670(7) 0.7643(6) 0.044(3) Uani 1 1 d . . . . .
H00M H 0.909675 0.295204 0.775017 0.052 Uiso 1 1 calc R U . . .
N00N N 1.000000 -0.1004(8) 0.750000 0.038(3) Uani 1 2 d S T P . .
C00O C 1.000000 0.1452(8) 0.750000 0.030(4) Uani 1 2 d S T P . .
O00P O 0.6883(5) 0.3658(6) 0.6275(7) 0.088(4) Uani 1 1 d . . . . .
O00Q O 0.8965(7) 0.1259(7) 0.4828(5) 0.093(4) Uani 1 1 d . U . . .
C00R C 0.8791(6) -0.1023(7) 0.7185(5) 0.035(3) Uani 1 1 d . . . . .
C00S C 0.8181(7) -0.0616(8) 0.6959(7) 0.057(4) Uani 1 1 d . . . . .
H00S H 0.817748 -0.006689 0.695566 0.068 Uiso 1 1 calc R U . . .
O00T O 0.7430(6) 0.1246(6) 0.7287(4) 0.071(3) Uani 1 1 d . . . . .
C00U C 0.8776(7) -0.1843(7) 0.7205(6) 0.046(3) Uani 1 1 d . . . . .
H00U H 0.916679 -0.212947 0.737184 0.055 Uiso 1 1 calc R U . . .
O00V O 0.7845(5) 0.2653(6) 0.6781(7) 0.085(4) Uani 1 1 d . . . . .
C00W C 0.8170(8) -0.2218(8) 0.6971(6) 0.052(3) Uani 1 1 d . . . . .
H00W H 0.815282 -0.276674 0.696398 0.062 Uiso 1 1 calc R U . . .
C00X C 0.9432(6) -0.0579(6) 0.7387(5) 0.032(3) Uani 1 1 d . . . . .
O00Y O 1.1628(6) 0.2189(6) 0.6358(5) 0.074(3) Uani 1 1 d . . . . .
O00Z O 0.6582(5) 0.2161(6) 0.6364(7) 0.089(4) Uani 1 1 d . . . . .
C010 C 1.000000 0.0559(10) 0.750000 0.041(4) Uani 1 2 d S T P . .
O011 O 0.9229(7) 0.2132(6) 0.5882(5) 0.088(3) Uani 1 1 d . U . . .
C012 C 0.7587(7) -0.1029(9) 0.6740(6) 0.052(3) Uani 1 1 d . . . . .
H012 H 0.717921 -0.076637 0.658466 0.063 Uiso 1 1 calc R U . . .
C013 C 1.1421(7) 0.1982(8) 0.5774(8) 0.055(4) Uani 1 1 d . . . . .
C014 C 1.1228(11) 0.0618(9) 0.6006(10) 0.102(7) Uani 1 1 d . . . . .
H01A H 1.151157 0.072493 0.641906 0.153 Uiso 1 1 calc R U . . .
H01B H 1.140309 0.016617 0.581017 0.153 Uiso 1 1 calc R U . . .
H01C H 1.076798 0.051391 0.607030 0.153 Uiso 1 1 calc R U . . .
O015 O 0.6915(7) -0.0493(6) 0.5196(6) 0.088(4) Uani 1 1 d . . . . .
O016 O 0.9273(7) 0.2750(6) 0.4744(5) 0.090(3) Uani 1 1 d . U . . .
O13 O 1.0004(5) 0.3491(7) 0.5815(5) 0.074(3) Uani 1 1 d . . . . .
O14 O 0.7107(7) 0.1813(8) 0.4717(6) 0.025(3) Uani 0.5 1 d . U P . .
O15 O 0.6695(8) 0.2728(9) 0.4905(7) 0.038(4) Uani 0.5 1 d . . P . .
O16 O 0.7619(7) 0.2369(8) 0.4304(6) 0.029(3) Uani 0.5 1 d . . P . .
O17 O 0.7389(7) 0.3232(8) 0.4611(6) 0.027(3) Uani 0.5 1 d . . P . .
C18 C 1.1334(10) 0.2551(11) 0.5217(8) 0.088(5) Uani 1 1 d . . . . .
H18A H 1.098280 0.293736 0.525976 0.105 Uiso 1 1 calc R U . . .
H18B H 1.175974 0.282572 0.519919 0.105 Uiso 1 1 calc R U . . .
C20 C 1.0958(10) 0.1257(11) 0.4890(8) 0.086(6) Uani 1 1 d . . . . .
H20A H 1.046712 0.116964 0.481463 0.103 Uiso 1 1 calc R U . . .
H20B H 1.117428 0.083732 0.468164 0.103 Uiso 1 1 calc R U . . .
C24 C 1.1128(15) 0.2067(14) 0.4627(12) 0.139(10) Uani 1 1 d . . . . .
H24A H 1.149936 0.202473 0.437953 0.166 Uiso 1 1 calc R U . . .
H24B H 1.073077 0.229107 0.434984 0.166 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W001 O00A 1.882(8) . ?
W001 O00B 1.888(9) . ?
W001 O00D 1.898(10) 7_656 ?
W001 O00F 1.896(9) . ?
W001 O015 1.669(10) . ?
W001 O14 2.442(13) . ?
W001 O17 2.457(13) 7_656 ?
W002 O009 1.908(9) . ?
W002 O00A 1.897(9) . ?
W002 O00T 1.683(9) . ?
W002 O00V 1.889(10) . ?
W002 O00Z 1.902(10) . ?
W002 O16 2.421(13) 7_656 ?
W002 O17 2.508(13) 7_656 ?
W003 O00B 1.881(9) 7_656 ?
W003 O00C 1.889(10) . ?
W003 O00H 1.682(8) . ?
W003 O00P 1.909(10) . ?
W003 O00V 1.897(10) . ?
W003 O16 2.430(14) 7_656 ?
W004 O009 1.882(9) . ?
W004 O00F 1.891(10) . ?
W004 O00G 1.667(9) . ?
W004 O00Q 1.900(10) . ?
W004 O011 1.889(11) . ?
W004 O15 2.394(14) 7_656 ?
W005 O00C 1.895(10) . ?
W005 O00D 1.899(10) . ?
W005 O011 1.886(11) . ?
W005 O016 1.874(11) . ?
W005 O13 1.678(9) . ?
W005 O15 2.414(15) 7_656 ?
W006 O00J 1.666(9) . ?
W006 O00P 1.879(11) 7_656 ?
W006 O00Q 1.875(11) . ?
W006 O00Z 1.897(11) 7_656 ?
W006 O016 1.917(11) . ?
W006 O15 2.470(15) 7_656 ?
P007 O14 1.466(13) 7_656 ?
P007 O14 1.466(13) . ?
P007 O15 1.619(15) . ?
P007 O15 1.619(15) 7_656 ?
P007 O16 1.524(14) . ?
P007 O16 1.524(14) 7_656 ?
P007 O17 1.477(13) . ?
P007 O17 1.477(13) 7_656 ?
N008 H008 0.8600 . ?
N008 C00M 1.327(14) . ?
N008 C00M 1.327(14) 2_756 ?
N00E H00E 0.8600 . ?
N00E C00W 1.315(17) . ?
N00E C012 1.322(17) . ?
N00I C00X 1.341(14) . ?
N00I C010 1.327(12) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.380(16) . ?
C00K C00O 1.376(13) . ?
N00L C013 1.277(17) . ?
N00L C014 1.43(2) . ?
N00L C20 1.47(2) . ?
C00M H00M 0.9300 . ?
N00N C00X 1.323(13) . ?
N00N C00X 1.323(13) 2_756 ?
C00O C010 1.51(2) . ?
C00R C00S 1.400(18) . ?
C00R C00U 1.389(16) . ?
C00R C00X 1.474(15) . ?
C00S H00S 0.9300 . ?
C00S C012 1.378(18) . ?
C00U H00U 0.9300 . ?
C00U C00W 1.372(18) . ?
C00W H00W 0.9300 . ?
O00Y C013 1.264(17) . ?
C012 H012 0.9300 . ?
C013 C18 1.49(2) . ?
C014 H01A 0.9600 . ?
C014 H01B 0.9600 . ?
C014 H01C 0.9600 . ?
O14 O16 1.719(18) . ?
O14 O17 1.576(19) 7_656 ?
O15 O17 1.81(2) . ?
O16 O17 1.688(19) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C24 1.48(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C24 1.53(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?

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
O00A W001 O00B 154.4(5) . . ?
O00A W001 O00D 87.9(4) . 7_656 ?
O00A W001 O00F 87.1(4) . . ?
O00A W001 O14 90.9(5) . . ?
O00A W001 O17 63.9(4) . 7_656 ?
O00B W001 O00D 86.8(4) . 7_656 ?
O00B W001 O00F 87.5(4) . . ?
O00B W001 O14 64.1(5) . . ?
O00B W001 O17 91.2(5) . 7_656 ?
O00D W001 O14 65.5(5) 7_656 . ?
O00D W001 O17 91.3(5) 7_656 7_656 ?
O00F W001 O00D 155.6(5) . 7_656 ?
O00F W001 O14 90.6(5) . . ?
O00F W001 O17 65.1(4) . 7_656 ?
O015 W001 O00A 102.0(5) . . ?
O015 W001 O00B 103.7(5) . . ?
O015 W001 O00D 102.4(6) . 7_656 ?
O015 W001 O00F 102.0(6) . . ?
O015 W001 O14 162.3(5) . . ?
O015 W001 O17 160.2(5) . 7_656 ?
O14 W001 O17 37.5(4) . 7_656 ?
O009 W002 O16 90.2(4) . 7_656 ?
O009 W002 O17 65.2(4) . 7_656 ?
O00A W002 O009 86.5(4) . . ?
O00A W002 O00Z 87.9(5) . . ?
O00A W002 O16 93.5(5) . 7_656 ?
O00A W002 O17 62.6(4) . 7_656 ?
O00T W002 O009 102.0(5) . . ?
O00T W002 O00A 102.2(5) . . ?
O00T W002 O00V 102.3(5) . . ?
O00T W002 O00Z 102.2(6) . . ?
O00T W002 O16 160.6(5) . 7_656 ?
O00T W002 O17 159.4(5) . 7_656 ?
O00V W002 O009 87.1(4) . . ?
O00V W002 O00A 155.5(5) . . ?
O00V W002 O00Z 88.2(4) . . ?
O00V W002 O16 62.8(5) . 7_656 ?
O00V W002 O17 93.3(5) . 7_656 ?
O00Z W002 O009 155.8(5) . . ?
O00Z W002 O16 66.7(5) . 7_656 ?
O00Z W002 O17 91.4(5) . 7_656 ?
O16 W002 O17 40.0(4) 7_656 7_656 ?
O00B W003 O00C 87.5(4) 7_656 . ?
O00B W003 O00P 87.5(5) 7_656 . ?
O00B W003 O00V 155.2(5) 7_656 . ?
O00B W003 O16 93.4(5) 7_656 7_656 ?
O00C W003 O00P 155.7(5) . . ?
O00C W003 O00V 87.0(5) . . ?
O00C W003 O16 90.0(5) . 7_656 ?
O00H W003 O00B 103.5(5) . 7_656 ?
O00H W003 O00C 101.6(5) . . ?
O00H W003 O00P 102.7(6) . . ?
O00H W003 O00V 101.3(5) . . ?
O00H W003 O16 159.8(5) . 7_656 ?
O00P W003 O16 66.6(5) . 7_656 ?
O00V W003 O00P 87.7(4) . . ?
O00V W003 O16 62.5(5) . 7_656 ?
O009 W004 O00F 87.3(4) . . ?
O009 W004 O00Q 155.2(5) . . ?
O009 W004 O011 87.5(5) . . ?
O009 W004 O15 93.4(5) . 7_656 ?
O00F W004 O00Q 86.9(5) . . ?
O00F W004 O15 93.9(5) . 7_656 ?
O00G W004 O009 102.6(5) . . ?
O00G W004 O00F 102.2(5) . . ?
O00G W004 O00Q 102.2(6) . . ?
O00G W004 O011 102.7(6) . . ?
O00G W004 O15 157.6(6) . 7_656 ?
O00Q W004 O15 63.0(5) . 7_656 ?
O011 W004 O00F 155.1(5) . . ?
O011 W004 O00Q 87.7(5) . . ?
O011 W004 O15 62.1(5) . 7_656 ?
O00C W005 O00D 87.3(4) . . ?
O00C W005 O15 92.6(5) . 7_656 ?
O00D W005 O15 95.3(5) . 7_656 ?
O011 W005 O00C 86.4(5) . . ?
O011 W005 O00D 155.8(5) . . ?
O011 W005 O15 61.7(5) . 7_656 ?
O016 W005 O00C 155.5(5) . . ?
O016 W005 O00D 88.4(5) . . ?
O016 W005 O011 87.7(5) . . ?
O016 W005 O15 63.8(5) . 7_656 ?
O13 W005 O00C 103.4(5) . . ?
O13 W005 O00D 101.7(5) . . ?
O13 W005 O011 102.5(5) . . ?
O13 W005 O016 101.1(6) . . ?
O13 W005 O15 157.0(5) . 7_656 ?
O00J W006 O00P 102.4(5) . 7_656 ?
O00J W006 O00Q 102.5(5) . . ?
O00J W006 O00Z 102.1(5) . 7_656 ?
O00J W006 O016 101.8(5) . . ?
O00J W006 O15 156.4(4) . 7_656 ?
O00P W006 O00Z 87.8(5) 7_656 7_656 ?
O00P W006 O016 155.8(6) 7_656 . ?
O00P W006 O15 94.8(5) 7_656 7_656 ?
O00Q W006 O00P 88.0(5) . 7_656 ?
O00Q W006 O00Z 155.4(6) . 7_656 ?
O00Q W006 O016 87.0(5) . . ?
O00Q W006 O15 61.6(5) . 7_656 ?
O00Z W006 O016 86.9(5) 7_656 . ?
O00Z W006 O15 94.6(5) 7_656 7_656 ?
O016 W006 O15 62.1(5) . 7_656 ?
O14 P007 O14 180.0 . 7_656 ?
O14 P007 O15 72.4(7) 7_656 7_656 ?
O14 P007 O15 107.6(7) . 7_656 ?
O14 P007 O15 107.6(7) 7_656 . ?
O14 P007 O15 72.4(7) . . ?
O14 P007 O16 109.8(7) . 7_656 ?
O14 P007 O16 109.9(7) 7_656 . ?
O14 P007 O16 70.2(7) 7_656 7_656 ?
O14 P007 O16 70.1(7) . . ?
O14 P007 O17 64.8(7) 7_656 . ?
O14 P007 O17 115.2(7) 7_656 7_656 ?
O14 P007 O17 64.8(7) . 7_656 ?
O14 P007 O17 115.2(7) . . ?
O15 P007 O15 180.0 7_656 . ?
O16 P007 O15 76.8(7) 7_656 . ?
O16 P007 O15 103.2(7) 7_656 7_656 ?
O16 P007 O15 76.8(7) . 7_656 ?
O16 P007 O15 103.2(7) . . ?
O16 P007 O16 180.0(2) 7_656 . ?
O17 P007 O15 108.5(7) . 7_656 ?
O17 P007 O15 71.5(7) . . ?
O17 P007 O15 108.5(7) 7_656 . ?
O17 P007 O15 71.5(7) 7_656 7_656 ?
O17 P007 O16 68.4(7) . . ?
O17 P007 O16 111.6(7) . 7_656 ?
O17 P007 O16 68.4(7) 7_656 7_656 ?
O17 P007 O16 111.6(7) 7_656 . ?
O17 P007 O17 180.0 . 7_656 ?
C00M N008 H008 119.9 . . ?
C00M N008 H008 119.9 2_756 . ?
C00M N008 C00M 120.2(15) 2_756 . ?
W004 O009 W002 140.3(5) . . ?
W001 O00A W002 141.1(6) . . ?
W003 O00B W001 141.6(6) 7_656 . ?
W003 O00C W005 140.4(5) . . ?
W001 O00D W005 139.7(7) 7_656 . ?
C00W N00E H00E 117.9 . . ?
C00W N00E C012 124.2(12) . . ?
C012 N00E H00E 117.9 . . ?
W004 O00F W001 140.4(5) . . ?
C010 N00I C00X 113.0(11) . . ?
C00M C00K H00K 121.1 . . ?
C00O C00K H00K 121.1 . . ?
C00O C00K C00M 117.9(11) . . ?
C013 N00L C014 125.5(15) . . ?
C013 N00L C20 111.7(14) . . ?
C014 N00L C20 122.7(14) . . ?
N008 C00M C00K 121.7(12) . . ?
N008 C00M H00M 119.1 . . ?
C00K C00M H00M 119.1 . . ?
C00X N00N C00X 114.0(13) 2_756 . ?
C00K C00O C00K 120.5(14) 2_756 . ?
C00K C00O C010 119.7(7) 2_756 . ?
C00K C00O C010 119.7(7) . . ?
W006 O00P W003 139.6(7) 7_656 . ?
W006 O00Q W004 140.9(7) . . ?
C00S C00R C00X 119.7(11) . . ?
C00U C00R C00S 118.7(11) . . ?
C00U C00R C00X 121.5(11) . . ?
C00R C00S H00S 120.0 . . ?
C012 C00S C00R 120.0(13) . . ?
C012 C00S H00S 120.0 . . ?
C00R C00U H00U 120.8 . . ?
C00W C00U C00R 118.3(12) . . ?
C00W C00U H00U 120.8 . . ?
W002 O00V W003 139.4(7) . . ?
N00E C00W C00U 120.6(12) . . ?
N00E C00W H00W 119.7 . . ?
C00U C00W H00W 119.7 . . ?
N00I C00X C00R 118.0(10) . . ?
N00N C00X N00I 126.0(10) . . ?
N00N C00X C00R 116.0(10) . . ?
W006 O00Z W002 139.3(7) 7_656 . ?
N00I C010 N00I 126.9(16) 2_756 . ?
N00I C010 C00O 116.6(8) . . ?
N00I C010 C00O 116.6(8) 2_756 . ?
W005 O011 W004 140.3(7) . . ?
N00E C012 C00S 118.2(13) . . ?
N00E C012 H012 120.9 . . ?
C00S C012 H012 120.9 . . ?
N00L C013 C18 111.8(14) . . ?
O00Y C013 N00L 125.1(14) . . ?
O00Y C013 C18 123.0(14) . . ?
N00L C014 H01A 109.5 . . ?
N00L C014 H01B 109.5 . . ?
N00L C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
W005 O016 W006 140.0(7) . . ?
P007 O14 W001 129.7(7) . . ?
P007 O14 O16 56.5(6) . . ?
P007 O14 O17 57.9(7) . 7_656 ?
O16 O14 W001 136.9(8) . . ?
O17 O14 W001 71.7(7) 7_656 . ?
O17 O14 O16 97.6(9) 7_656 . ?
W004 O15 W005 95.2(5) 7_656 7_656 ?
W004 O15 W006 94.0(5) 7_656 7_656 ?
W005 O15 W006 93.7(5) 7_656 7_656 ?
P007 O15 W004 123.9(8) . 7_656 ?
P007 O15 W005 122.5(8) . 7_656 ?
P007 O15 W006 120.0(7) . 7_656 ?
P007 O15 O17 50.6(6) . . ?
O17 O15 W004 73.3(6) . 7_656 ?
O17 O15 W005 135.2(8) . 7_656 ?
O17 O15 W006 129.5(9) . 7_656 ?
W002 O16 W003 94.1(5) 7_656 7_656 ?
P007 O16 W002 127.2(7) . 7_656 ?
P007 O16 W003 126.5(8) . 7_656 ?
P007 O16 O14 53.3(6) . . ?
P007 O16 O17 54.5(6) . . ?
O14 O16 W002 141.2(8) . 7_656 ?
O14 O16 W003 73.1(7) . 7_656 ?
O17 O16 W002 72.8(6) . 7_656 ?
O17 O16 W003 140.3(8) . 7_656 ?
O17 O16 O14 93.7(9) . . ?
W001 O17 W002 91.7(4) 7_656 7_656 ?
P007 O17 W001 128.0(8) . 7_656 ?
P007 O17 W002 124.3(7) . 7_656 ?
P007 O17 O14 57.3(7) . 7_656 ?
P007 O17 O15 57.9(6) . . ?
P007 O17 O16 57.1(6) . . ?
O14 O17 W001 70.7(7) 7_656 7_656 ?
O14 O17 W002 134.2(9) 7_656 7_656 ?
O14 O17 O15 94.5(9) 7_656 . ?
O14 O17 O16 97.1(9) 7_656 . ?
O15 O17 W001 131.2(8) . 7_656 ?
O15 O17 W002 126.4(8) . 7_656 ?
O16 O17 W001 137.2(9) . 7_656 ?
O16 O17 W002 67.2(6) . 7_656 ?
O16 O17 O15 89.5(9) . . ?
C013 C18 H18A 110.6 . . ?
C013 C18 H18B 110.6 . . ?
H18A C18 H18B 108.8 . . ?
C24 C18 C013 105.5(16) . . ?
C24 C18 H18A 110.6 . . ?
C24 C18 H18B 110.6 . . ?
N00L C20 H20A 110.7 . . ?
N00L C20 H20B 110.7 . . ?
N00L C20 C24 105.0(15) . . ?
H20A C20 H20B 108.8 . . ?
C24 C20 H20A 110.7 . . ?
C24 C20 H20B 110.7 . . ?
C18 C24 C20 104.1(18) . . ?
C18 C24 H24A 110.9 . . ?
C18 C24 H24B 110.9 . . ?
C20 C24 H24A 110.9 . . ?
C20 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?

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
W001 O14 O16 W002 139.5(10) . . . 7_656 ?
W001 O14 O16 W003 64.5(10) . . . 7_656 ?
W001 O14 O16 P007 -114.4(12) . . . . ?
W001 O14 O16 O17 -153.7(10) . . . . ?
W002 O16 O17 W001 -66.0(10) 7_656 . . 7_656 ?
W002 O16 O17 P007 -178.4(7) 7_656 . . . ?
W002 O16 O17 O14 -135.2(8) 7_656 . . 7_656 ?
W002 O16 O17 O15 130.3(7) 7_656 . . . ?
W003 O16 O17 W001 -141.2(10) 7_656 . . 7_656 ?
W003 O16 O17 W002 -75.2(11) 7_656 . . 7_656 ?
W003 O16 O17 P007 106.4(13) 7_656 . . . ?
W003 O16 O17 O14 149.6(11) 7_656 . . 7_656 ?
W003 O16 O17 O15 55.2(14) 7_656 . . . ?
W004 O15 O17 W001 65.7(9) 7_656 . . 7_656 ?
W004 O15 O17 W002 -68.2(8) 7_656 . . 7_656 ?
W004 O15 O17 P007 -179.6(7) 7_656 . . . ?
W004 O15 O17 O14 133.9(8) 7_656 . . 7_656 ?
W004 O15 O17 O16 -129.0(7) 7_656 . . . ?
W005 O15 O17 W001 146.1(8) 7_656 . . 7_656 ?
W005 O15 O17 W002 12.2(17) 7_656 . . 7_656 ?
W005 O15 O17 P007 -99.2(12) 7_656 . . . ?
W005 O15 O17 O14 -145.7(11) 7_656 . . 7_656 ?
W005 O15 O17 O16 -48.6(13) 7_656 . . . ?
W006 O15 O17 W001 -15.5(16) 7_656 . . 7_656 ?
W006 O15 O17 W002 -149.3(7) 7_656 . . 7_656 ?
W006 O15 O17 P007 99.2(9) 7_656 . . . ?
W006 O15 O17 O14 52.7(12) 7_656 . . 7_656 ?
W006 O15 O17 O16 149.8(9) 7_656 . . . ?
P007 O14 O16 W002 -106.1(13) . . . 7_656 ?
P007 O14 O16 W003 178.9(6) . . . 7_656 ?
P007 O14 O16 O17 -39.3(7) . . . . ?
P007 O15 O17 W001 -114.7(10) . . . 7_656 ?
P007 O15 O17 W002 111.4(9) . . . 7_656 ?
P007 O15 O17 O14 -46.5(7) . . . 7_656 ?
P007 O15 O17 O16 50.6(6) . . . . ?
P007 O16 O17 W001 112.4(12) . . . 7_656 ?
P007 O16 O17 W002 178.4(7) . . . 7_656 ?
P007 O16 O17 O14 43.2(7) . . . 7_656 ?
P007 O16 O17 O15 -51.2(6) . . . . ?
O009 W002 O00A W001 -53.4(9) . . . . ?
O009 W002 O00V W003 103.9(10) . . . . ?
O009 W004 O00F W001 52.2(9) . . . . ?
O009 W004 O00Q W006 27.2(19) . . . . ?
O009 W004 O011 W005 -104.7(10) . . . . ?
O00A W001 O00B W003 -25.5(15) . . . 7_656 ?
O00A W001 O00F W004 -51.8(9) . . . . ?
O00A W002 O00V W003 28.7(17) . . . . ?
O00B W001 O00A W002 -25.0(15) . . . . ?
O00B W001 O00F W004 103.1(9) . . . . ?
O00B W003 O00C W005 -50.8(11) 7_656 . . . ?
O00B W003 O00V W002 -26.3(17) 7_656 . . . ?
O00C W003 O00V W002 -103.7(10) . . . . ?
O00C W005 O00D W001 -53.6(9) . . . 7_656 ?
O00C W005 O011 W004 104.5(11) . . . . ?
O00C W005 O016 W006 -23(2) . . . . ?
O00D W001 O00A W002 -103.0(9) 7_656 . . . ?
O00D W001 O00B W003 52.7(9) 7_656 . . 7_656 ?
O00D W001 O00F W004 26.5(15) 7_656 . . . ?
O00D W005 O00C W003 51.9(11) . . . . ?
O00D W005 O011 W004 29.4(18) . . . . ?
O00D W005 O016 W006 -103.2(11) . . . . ?
O00F W001 O00A W002 53.1(9) . . . . ?
O00F W001 O00B W003 -103.5(9) . . . 7_656 ?
O00F W004 O009 W002 -53.0(9) . . . . ?
O00F W004 O00Q W006 103.9(11) . . . . ?
O00F W004 O011 W005 -26.6(17) . . . . ?
O00G W004 O009 W002 -155.0(9) . . . . ?
O00G W004 O00F W001 154.5(9) . . . . ?
O00G W004 O00Q W006 -154.2(11) . . . . ?
O00G W004 O011 W005 152.9(10) . . . . ?
O00H W003 O00C W005 -154.1(10) . . . . ?
O00H W003 O00V W002 155.0(10) . . . . ?
O00J W006 O00Q W004 153.5(11) . . . . ?
C00K C00O C010 N00I -159.5(7) . . . 2_756 ?
C00K C00O C010 N00I 20.5(7) 2_756 . . 2_756 ?
C00K C00O C010 N00I 20.5(7) . . . . ?
C00K C00O C010 N00I -159.5(7) 2_756 . . . ?
N00L C013 C18 C24 -7(2) . . . . ?
N00L C20 C24 C18 -13(2) . . . . ?
C00M N008 C00M C00K -1.2(8) 2_756 . . . ?
C00M C00K C00O C00K -1.1(8) . . . 2_756 ?
C00M C00K C00O C010 178.9(8) . . . . ?
C00O C00K C00M N008 2.3(16) . . . . ?
O00P W003 O00C W005 27.5(19) . . . . ?
O00P W003 O00V W002 52.6(10) . . . . ?
O00P W006 O00Q W004 -104.3(11) 7_656 . . . ?
O00Q W004 O009 W002 23.6(17) . . . . ?
O00Q W004 O00F W001 -103.7(9) . . . . ?
O00Q W004 O011 W005 50.9(11) . . . . ?
C00R C00S C012 N00E 1(2) . . . . ?
C00R C00U C00W N00E -2.5(19) . . . . ?
C00S C00R C00U C00W 3.1(18) . . . . ?
C00S C00R C00X N00I 8.9(16) . . . . ?
C00S C00R C00X N00N -170.1(10) . . . . ?
O00T W002 O00A W001 -154.9(9) . . . . ?
O00T W002 O00V W003 -154.5(10) . . . . ?
C00U C00R C00S C012 -2.2(19) . . . . ?
C00U C00R C00X N00I -172.0(11) . . . . ?
C00U C00R C00X N00N 9.0(15) . . . . ?
O00V W002 O00A W001 21.9(16) . . . . ?
O00V W003 O00C W005 105.1(11) . . . . ?
C00W N00E C012 C00S 0(2) . . . . ?
C00X N00I C010 N00I -4.7(6) . . . 2_756 ?
C00X N00I C010 C00O 175.3(6) . . . . ?
C00X N00N C00X N00I -5.7(8) 2_756 . . . ?
C00X N00N C00X C00R 173.2(11) 2_756 . . . ?
C00X C00R C00S C012 176.9(12) . . . . ?
C00X C00R C00U C00W -176.0(11) . . . . ?
O00Y C013 C18 C24 176.7(18) . . . . ?
O00Z W002 O00A W001 103.1(9) . . . . ?
O00Z W002 O00V W003 -52.4(10) . . . . ?
O00Z W006 O00Q W004 -24(2) 7_656 . . . ?
C010 N00I C00X N00N 10.3(14) . . . . ?
C010 N00I C00X C00R -168.5(8) . . . . ?
O011 W004 O009 W002 102.6(10) . . . . ?
O011 W004 O00F W001 -26.0(16) . . . . ?
O011 W004 O00Q W006 -51.8(11) . . . . ?
O011 W005 O00C W003 -104.8(11) . . . . ?
O011 W005 O00D W001 21.4(16) . . . 7_656 ?
O011 W005 O016 W006 52.9(11) . . . . ?
C012 N00E C00W C00U 1(2) . . . . ?
C013 N00L C20 C24 10(2) . . . . ?
C013 C18 C24 C20 12(2) . . . . ?
C014 N00L C013 O00Y -1(3) . . . . ?
C014 N00L C013 C18 -177.7(17) . . . . ?
C014 N00L C20 C24 -174.6(19) . . . . ?
O015 W001 O00A W002 154.8(9) . . . . ?
O015 W001 O00B W003 154.7(9) . . . 7_656 ?
O015 W001 O00F W004 -153.5(9) . . . . ?
O016 W005 O00C W003 -28.4(19) . . . . ?
O016 W005 O00D W001 102.3(9) . . . 7_656 ?
O016 W005 O011 W004 -51.8(11) . . . . ?
O016 W006 O00Q W004 52.0(11) . . . . ?
O13 W005 O00C W003 153.2(10) . . . . ?
O13 W005 O00D W001 -156.7(9) . . . 7_656 ?
O13 W005 O011 W004 -152.6(10) . . . . ?
O13 W005 O016 W006 155.2(11) . . . . ?
O14 W001 O00A W002 -37.5(9) . . . . ?
O14 W001 O00B W003 -11.6(8) . . . 7_656 ?
O14 W001 O00F W004 39.0(9) . . . . ?
O14 P007 O15 W004 55.1(10) 7_656 . . 7_656 ?
O14 P007 O15 W004 -124.9(10) . . . 7_656 ?
O14 P007 O15 W005 179.1(8) 7_656 . . 7_656 ?
O14 P007 O15 W005 -0.9(8) . . . 7_656 ?
O14 P007 O15 W006 -63.8(9) 7_656 . . 7_656 ?
O14 P007 O15 W006 116.2(9) . . . 7_656 ?
O14 P007 O15 O17 -125.3(8) . . . . ?
O14 P007 O15 O17 54.7(8) 7_656 . . . ?
O14 P007 O16 W002 131.0(10) . . . 7_656 ?
O14 P007 O16 W002 -49.0(10) 7_656 . . 7_656 ?
O14 P007 O16 W003 -1.3(8) . . . 7_656 ?
O14 P007 O16 W003 178.7(8) 7_656 . . 7_656 ?
O14 P007 O16 O14 180.000(2) 7_656 . . . ?
O14 P007 O16 O17 -50.9(9) 7_656 . . . ?
O14 P007 O16 O17 129.1(9) . . . . ?
O14 P007 O17 W001 179.0(8) . . . 7_656 ?
O14 P007 O17 W001 -1.0(8) 7_656 . . 7_656 ?
O14 P007 O17 W002 -55.6(11) . . . 7_656 ?
O14 P007 O17 W002 124.4(11) 7_656 . . 7_656 ?
O14 P007 O17 O14 180.000(3) . . . 7_656 ?
O14 P007 O17 O15 59.2(8) . . . . ?
O14 P007 O17 O15 -120.8(8) 7_656 . . . ?
O14 P007 O17 O16 126.2(9) 7_656 . . . ?
O14 P007 O17 O16 -53.8(9) . . . . ?
O14 O16 O17 W001 151.1(10) . . . 7_656 ?
O14 O16 O17 W002 -142.9(8) . . . 7_656 ?
O14 O16 O17 P007 38.6(6) . . . . ?
O14 O16 O17 O14 81.8(10) . . . 7_656 ?
O14 O16 O17 O15 -12.6(9) . . . . ?
O15 W004 O009 W002 40.8(10) 7_656 . . . ?
O15 W004 O00F W001 -41.0(9) 7_656 . . . ?
O15 W004 O00Q W006 7.9(10) 7_656 . . . ?
O15 W004 O011 W005 -9.6(9) 7_656 . . . ?
O15 W005 O00C W003 -43.4(11) 7_656 . . . ?
O15 W005 O00D W001 38.8(9) 7_656 . . 7_656 ?
O15 W005 O011 W004 9.5(9) 7_656 . . . ?
O15 W005 O016 W006 -6.5(9) 7_656 . . . ?
O15 W006 O00Q W004 -7.7(10) 7_656 . . . ?
O15 P007 O14 W001 -122.3(10) . . . . ?
O15 P007 O14 W001 57.7(10) 7_656 . . . ?
O15 P007 O14 O16 -68.3(8) 7_656 . . . ?
O15 P007 O14 O16 111.7(8) . . . . ?
O15 P007 O14 O17 -121.2(8) . . . 7_656 ?
O15 P007 O14 O17 58.8(8) 7_656 . . 7_656 ?
O15 P007 O16 W002 -114.5(10) 7_656 . . 7_656 ?
O15 P007 O16 W002 65.5(10) . . . 7_656 ?
O15 P007 O16 W003 113.3(9) 7_656 . . 7_656 ?
O15 P007 O16 W003 -66.7(9) . . . 7_656 ?
O15 P007 O16 O14 -65.4(8) . . . . ?
O15 P007 O16 O14 114.6(8) 7_656 . . . ?
O15 P007 O16 O17 63.6(9) . . . . ?
O15 P007 O16 O17 -116.4(9) 7_656 . . . ?
O15 P007 O17 W001 119.7(10) . . . 7_656 ?
O15 P007 O17 W001 -60.3(10) 7_656 . . 7_656 ?
O15 P007 O17 W002 -114.8(10) . . . 7_656 ?
O15 P007 O17 W002 65.2(10) 7_656 . . 7_656 ?
O15 P007 O17 O14 -59.2(8) 7_656 . . 7_656 ?
O15 P007 O17 O14 120.8(8) . . . 7_656 ?
O15 P007 O17 O15 180.000(2) 7_656 . . . ?
O15 P007 O17 O16 -113.1(8) . . . . ?
O15 P007 O17 O16 66.9(8) 7_656 . . . ?
O16 W002 O00A W001 36.6(9) 7_656 . . . ?
O16 W002 O00V W003 12.2(8) 7_656 . . . ?
O16 W003 O00C W005 42.6(11) 7_656 . . . ?
O16 W003 O00V W002 -12.2(8) 7_656 . . . ?
O16 P007 O14 W001 -54.0(10) 7_656 . . . ?
O16 P007 O14 W001 126.0(10) . . . . ?
O16 P007 O14 O16 180.000(2) 7_656 . . . ?
O16 P007 O14 O17 127.0(8) . . . 7_656 ?
O16 P007 O14 O17 -53.0(8) 7_656 . . 7_656 ?
O16 P007 O15 W004 119.0(10) 7_656 . . 7_656 ?
O16 P007 O15 W004 -61.0(10) . . . 7_656 ?
O16 P007 O15 W005 -117.1(9) 7_656 . . 7_656 ?
O16 P007 O15 W005 62.9(9) . . . 7_656 ?
O16 P007 O15 W006 -179.9(8) . . . 7_656 ?
O16 P007 O15 W006 0.1(8) 7_656 . . 7_656 ?
O16 P007 O15 O17 118.5(8) 7_656 . . . ?
O16 P007 O15 O17 -61.5(8) . . . . ?
O16 P007 O17 W001 52.8(11) 7_656 . . 7_656 ?
O16 P007 O17 W001 -127.2(11) . . . 7_656 ?
O16 P007 O17 W002 178.2(8) 7_656 . . 7_656 ?
O16 P007 O17 W002 -1.8(8) . . . 7_656 ?
O16 P007 O17 O14 53.8(9) 7_656 . . 7_656 ?
O16 P007 O17 O14 -126.2(9) . . . 7_656 ?
O16 P007 O17 O15 113.1(8) . . . . ?
O16 P007 O17 O15 -66.9(8) 7_656 . . . ?
O16 P007 O17 O16 180.003(4) 7_656 . . . ?
O17 W001 O00A W002 -10.5(8) 7_656 . . . ?
O17 W001 O00B W003 -38.5(9) 7_656 . . 7_656 ?
O17 W001 O00F W004 10.6(8) 7_656 . . . ?
O17 W002 O00A W001 10.4(8) 7_656 . . . ?
O17 W002 O00V W003 39.0(10) 7_656 . . . ?
O17 P007 O14 W001 179.0(8) . . . . ?
O17 P007 O14 W001 -1.0(8) 7_656 . . . ?
O17 P007 O14 O16 53.0(8) . . . . ?
O17 P007 O14 O16 -127.0(8) 7_656 . . . ?
O17 P007 O14 O17 180.000(2) . . . 7_656 ?
O17 P007 O15 W004 -179.5(8) 7_656 . . 7_656 ?
O17 P007 O15 W004 0.5(8) . . . 7_656 ?
O17 P007 O15 W005 -55.6(10) 7_656 . . 7_656 ?
O17 P007 O15 W005 124.4(10) . . . 7_656 ?
O17 P007 O15 W006 61.6(10) 7_656 . . 7_656 ?
O17 P007 O15 W006 -118.4(10) . . . 7_656 ?
O17 P007 O15 O17 179.998(2) 7_656 . . . ?
O17 P007 O16 W002 1.9(8) . . . 7_656 ?
O17 P007 O16 W002 -178.1(8) 7_656 . . 7_656 ?
O17 P007 O16 W003 49.6(10) 7_656 . . 7_656 ?
O17 P007 O16 W003 -130.4(10) . . . 7_656 ?
O17 P007 O16 O14 50.9(9) 7_656 . . . ?
O17 P007 O16 O14 -129.1(9) . . . . ?
O17 P007 O16 O17 180.001(5) 7_656 . . . ?
O17 O14 O16 W002 -149.1(12) 7_656 . . 7_656 ?
O17 O14 O16 W003 135.9(8) 7_656 . . 7_656 ?
O17 O14 O16 P007 -43.0(7) 7_656 . . . ?
O17 O14 O16 O17 -82.3(10) 7_656 . . . ?
C20 N00L C013 O00Y 174.4(15) . . . . ?
C20 N00L C013 C18 -2(2) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.362 663 251 ' '
2 0.000 0.500 0.188 663 251 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_hybrid3
_database_code_depnum_ccdc_archive 'CCDC 2303109'
loop_
_audit_author_name
_audit_author_address
'chen yuechen'
;Fuzhou University
China
;
_audit_update_record             
;
2024-01-05 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;
_audit_creation_date             2023-12-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O40 Si W12, 2(C18 H15 N6), 2(C2 H3 N), 2(Cl)'
_chemical_formula_sum            'C40 H36 Cl2 N14 O40 Si W12'
_chemical_formula_weight         3658.02
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

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

_cell_length_a                   13.8694(4)
_cell_length_b                   14.4842(4)
_cell_length_c                   17.5681(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.594(3)
_cell_angle_gamma                90
_cell_volume                     3415.34(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8443
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9690
_cell_measurement_theta_min      2.0650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.316
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3260
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27259
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.069
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  15.00   0.50    5.00    --   -9.60  18.00  69.00  172
  2  ω    -48.00 -22.00   0.50    5.00    --   -9.60  55.00 -60.00   52
  3  ω      2.00  68.00   0.50    5.00    --   -9.60  55.00 -60.00  132
  4  ω    -99.00  80.00   0.50    5.00    --   -9.60  43.00 -30.00  358
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5144
_reflns_number_total             6031
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.526
_refine_diff_density_min         -1.774
_refine_diff_density_rms         0.326
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         6031
_refine_ls_number_restraints     563
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+143.4814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1081
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N009-O00R
 2.85 with sigma of 0.01
 O00R-N009
 2.95 with sigma of 0.01
 W006-O01A \\sim W006-O2
 with sigma of 0.02
 W006-O01B \\sim W006-O01C
 with sigma of 0.02
 W005-O01B \\sim W005-O01C
 with sigma of 0.02
 W006-O016 \\sim W006-O0
 with sigma of 0.02
 W001-O016 \\sim W001-O0
 with sigma of 0.02
3. Rigid bond restraints
 O01C, W001, O00R, O018, O016, O0, O25, W005, W006, Si07, O21, O1, O01B, O012,
 O015, O24, W004, O01A, O2, O00C, O019, C00M, C00P, C00S, H00S, O20, W003, O00T,
  O00E, W002, O011, C00O, C00K, H00P, N00A, C00Z, N00B, C00J, N00D, O00G, O00V,
 O00N, O014, O00L, H00O, N009, H00A, H00Z, C00X, C00Y, C017, C00H, H00Y, C00W,
 C12, H00W, C010, C00U, C013, H12, N00F, C00Q, H013, H010, H00U, C14, H00F,
 H00Q, N00I, H14, H00I
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O01A) \\sim Ueq, Uanis(W001) \\sim Ueq, Uanis(O00R) \\sim Ueq,
Uanis(O016) \\sim Ueq, Uanis(O018) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(W006)
\\sim Ueq, Uanis(W005) \\sim Ueq, Uanis(Si07) \\sim Ueq, Uanis(O00C) \\sim Ueq,
Uanis(O019) \\sim Ueq, Uanis(O01B) \\sim Ueq, Uanis(O012) \\sim Ueq,
Uanis(O015) \\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(O21)
\\sim Ueq, Uanis(W002) \\sim Ueq, Uanis(W004) \\sim Ueq, Uanis(W003) \\sim Ueq,
Uanis(O00L) \\sim Ueq, Uanis(O00N) \\sim Ueq, Uanis(O011) \\sim Ueq,
Uanis(O014) \\sim Ueq, Uanis(O00E) \\sim Ueq, Uanis(O00T) \\sim Ueq,
Uanis(O00G) \\sim Ueq, Uanis(O00V) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C00Z) \\sim Ueq, Uanis(N00A) \\sim Ueq, Uanis(C00P) \\sim Ueq,
Uanis(C00S) \\sim Ueq, Uanis(C00O) \\sim Ueq, Uanis(C00M) \\sim Ueq,
Uanis(C00K) \\sim Ueq, Uanis(N009) \\sim Ueq, Uanis(N00B) \\sim Ueq,
Uanis(C017) \\sim Ueq, Uanis(C00J) \\sim Ueq, Uanis(N00D) \\sim Ueq,
Uanis(C00H) \\sim Ueq, Uanis(C00X) \\sim Ueq, Uanis(C00Y) \\sim Ueq,
Uanis(C00U) \\sim Ueq, Uanis(C013) \\sim Ueq, Uanis(C00W) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C00Q) \\sim Ueq, Uanis(N00I) \\sim Ueq,
Uanis(C010) \\sim Ueq, Uanis(N00F) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O01A) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(N00A) \\sim Ueq, Uanis(C00Z) \\sim Ueq, Uanis(C00P) \\sim Ueq,
Uanis(C00O) \\sim Ueq, Uanis(C00S) \\sim Ueq, Uanis(C00M) \\sim Ueq,
Uanis(C00K) \\sim Ueq, Uanis(N009) \\sim Ueq, Uanis(N00B) \\sim Ueq,
Uanis(C017) \\sim Ueq, Uanis(C00J) \\sim Ueq, Uanis(N00D) \\sim Ueq,
Uanis(C00H) \\sim Ueq, Uanis(C00X) \\sim Ueq, Uanis(C00U) \\sim Ueq,
Uanis(C013) \\sim Ueq, Uanis(C00W) \\sim Ueq, Uanis(C00Y) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C00Q) \\sim Ueq, Uanis(N00I) \\sim Ueq, Uanis(C010) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(N00F) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O01B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O01C) \\sim Ueq, Uanis(O01B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O0) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O01A) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(O01C)=1-FVAR(1)
 Sof(O01B)=FVAR(1)
 Sof(O0)=1-FVAR(2)
 Sof(O016)=FVAR(2)
 Sof(O2)=1-FVAR(3)
 Sof(O01A)=FVAR(3)
 Fixed Sof: O20(0.5) O21(0.5) O24(0.5) O25(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 N00A(H00A), C00Z(H00Z), C00O(H00O), C00S(H00S), C00P(H00P), C013(H013),
 C00Q(H00Q), N00I(H00I), C14(H14), C00U(H00U), C00Y(H00Y), C12(H12), N00F(H00F),
  C010(H010), C00W(H00W)
6.b Fitted hexagon refined as free rotating group:
 N00A(C00Z,C00O,C00M,C00S,C00P), C00H(C013,C00Q,N00I,C14,C00U), C00K(N00B,C00J,
 N00D,C017,N009), C00Y(C12,N00F,C010,C00W,C00X)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W001 W 0.44351(5) 0.70263(5) 0.59151(5) 0.03218(18) Uani 1 1 d D U . . .
W002 W 0.67663(5) 0.34208(5) 0.60729(4) 0.02986(18) Uani 1 1 d . U . . .
W003 W 0.42053(5) 0.28448(4) 0.55338(4) 0.03027(18) Uani 1 1 d . U . . .
W004 W 0.24349(5) 0.44424(5) 0.45076(4) 0.03179(18) Uani 1 1 d . U . . .
W005 W 0.37051(5) 0.48586(5) 0.64967(4) 0.03528(19) Uani 1 1 d D U . . .
W006 W 0.62525(5) 0.54856(5) 0.69702(4) 0.03502(19) Uani 1 1 d D U . . .
Si07 Si 0.500000 0.500000 0.500000 0.0232(13) Uani 1 2 d S U P . .
N00A N 0.6770(8) 0.9861(8) 0.5572(6) 0.045(4) Uani 1 1 d G U . . .
H00A H 0.705880 0.990489 0.519350 0.054 Uiso 1 1 calc R U . . .
C00Z C 0.6242(9) 1.0607(6) 0.5758(7) 0.053(5) Uani 1 1 d G U . . .
H00Z H 0.619992 1.115347 0.547281 0.064 Uiso 1 1 calc R U . . .
C00O C 0.5775(9) 1.0537(6) 0.6369(7) 0.049(4) Uani 1 1 d G U . . .
H00O H 0.542170 1.103587 0.649316 0.058 Uiso 1 1 calc R U . . .
C00M C 0.5838(8) 0.9720(7) 0.6794(6) 0.033(3) Uani 1 1 d G U . . .
C00S C 0.6366(8) 0.8974(6) 0.6609(6) 0.031(3) Uani 1 1 d G U . . .
H00S H 0.640817 0.842820 0.689334 0.037 Uiso 1 1 calc R U . . .
C00P C 0.6833(8) 0.9045(6) 0.5997(6) 0.037(4) Uani 1 1 d G U . . .
H00P H 0.718640 0.854579 0.587298 0.045 Uiso 1 1 calc R U . . .
O00C O 0.6817(9) 0.5669(9) 0.7912(7) 0.043(3) Uani 1 1 d . U . . .
O00E O 0.1217(9) 0.4186(9) 0.4282(9) 0.052(4) Uani 1 1 d . U . . .
O00G O 0.3831(10) 0.1808(9) 0.5795(8) 0.055(4) Uani 1 1 d . U . . .
C00H C 0.4591(9) 0.7875(6) 0.8578(7) 0.036(4) Uani 1 1 d G U . . .
C013 C 0.3813(8) 0.7746(7) 0.8934(8) 0.050(4) Uani 1 1 d G U . . .
H013 H 0.343353 0.824744 0.901744 0.060 Uiso 1 1 calc R U . . .
C00Q C 0.3602(8) 0.6867(8) 0.9166(8) 0.058(5) Uani 1 1 d G U . . .
H00Q H 0.308122 0.678070 0.940466 0.070 Uiso 1 1 calc R U . . .
N00I N 0.4169(10) 0.6117(6) 0.9042(8) 0.060(4) Uani 1 1 d G U . . .
H00I H 0.403856 0.557366 0.918571 0.072 Uiso 1 1 calc R U . . .
C14 C 0.4947(9) 0.6246(7) 0.8686(8) 0.058(5) Uani 1 1 d G U . . .
H14 H 0.532694 0.574484 0.860290 0.070 Uiso 1 1 calc R U . . .
C00U C 0.5159(8) 0.7125(8) 0.8454(8) 0.048(4) Uani 1 1 d G U . . .
H00U H 0.567926 0.721158 0.821568 0.058 Uiso 1 1 calc R U . . .
C00K C 0.5328(7) 0.9655(7) 0.7372(5) 0.033(3) Uani 1 1 d G U . . .
N00B N 0.4832(8) 1.0419(5) 0.7567(6) 0.038(3) Uani 1 1 d G U . . .
C00J C 0.4312(7) 1.0347(5) 0.8145(6) 0.035(3) Uani 1 1 d G U . . .
N00D N 0.4289(7) 0.9511(6) 0.8529(5) 0.035(3) Uani 1 1 d G U . . .
C017 C 0.4785(7) 0.8747(5) 0.8334(5) 0.040(4) Uani 1 1 d G U . . .
N009 N 0.5304(6) 0.8820(5) 0.7756(5) 0.032(3) Uani 1 1 d DG U . . .
O00L O 0.6566(10) 0.2952(12) 0.5035(8) 0.063(4) Uani 1 1 d . U . . .
O00N O 0.7598(10) 0.2677(10) 0.6588(9) 0.060(4) Uani 1 1 d . U . . .
O00R O 0.4141(9) 0.7992(9) 0.6320(7) 0.058(4) Uani 1 1 d D U . . .
O00T O 0.3006(12) 0.3261(10) 0.4855(9) 0.067(4) Uani 1 1 d . U . . .
O00V O 0.4651(10) 0.2515(11) 0.4650(8) 0.059(4) Uani 1 1 d . U . . .
C00Y C 0.3551(10) 1.1817(8) 0.7829(5) 0.051(5) Uani 1 1 d G U . . .
H00Y H 0.356866 1.173799 0.730773 0.062 Uiso 1 1 calc R U . . .
C12 C 0.3181(9) 1.2632(7) 0.8064(6) 0.051(4) Uani 1 1 d G U . . .
H12 H 0.295046 1.309757 0.769895 0.061 Uiso 1 1 calc R U . . .
N00F N 0.3154(8) 1.2750(6) 0.8843(7) 0.051(4) Uani 1 1 d G U . . .
H00F H 0.292501 1.325393 0.898845 0.062 Uiso 1 1 calc R U . . .
C010 C 0.3498(9) 1.2054(8) 0.9389(5) 0.045(4) Uani 1 1 d G U . . .
H010 H 0.348044 1.213276 0.991033 0.054 Uiso 1 1 calc R U . . .
C00W C 0.3869(9) 1.1239(7) 0.9154(6) 0.044(4) Uani 1 1 d G U . . .
H00W H 0.409864 1.077318 0.951912 0.053 Uiso 1 1 calc R U . . .
C00X C 0.3895(9) 1.1121(6) 0.8375(7) 0.037(4) Uani 1 1 d G U . . .
O011 O 0.5551(10) 0.2856(11) 0.6116(8) 0.061(3) Uani 1 1 d . U . . .
O012 O 0.2659(11) 0.4789(10) 0.5571(8) 0.062(3) Uani 1 1 d . U . . .
O014 O 0.7590(12) 0.4275(10) 0.5757(9) 0.065(4) Uani 1 1 d . U . . .
O015 O 0.3964(12) 0.3601(10) 0.6347(9) 0.068(4) Uani 1 1 d . U . . .
O016 O 0.5724(19) 0.654(3) 0.638(3) 0.035(7) Uani 0.25(4) 1 d D U P A 1
O018 O 0.3693(11) 0.6153(11) 0.6325(10) 0.074(4) Uani 1 1 d . U . . .
O019 O 0.6632(12) 0.4213(10) 0.6886(9) 0.064(3) Uani 1 1 d . U . . .
O01A O 0.703(3) 0.5901(18) 0.6316(18) 0.035(2) Uani 0.50(5) 1 d D U P A 1
O01B O 0.5074(13) 0.4777(19) 0.687(2) 0.038(5) Uani 0.39(4) 1 d D U P A 1
O20 O 0.5107(15) 0.4539(14) 0.4158(12) 0.026(4) Uani 0.5 1 d . U P A .
O21 O 0.3949(14) 0.5110(15) 0.4354(12) 0.029(4) Uani 0.5 1 d . U P A .
O24 O 0.4120(16) 0.4418(17) 0.5258(14) 0.037(3) Uani 0.5 1 d . U P A .
O25 O 0.4691(16) 0.6070(15) 0.4842(14) 0.036(4) Uani 0.5 1 d . U P A .
O1 O 0.3088(10) 0.4787(10) 0.7204(8) 0.055(4) Uani 1 1 d . U . . .
C1 C 0.595(2) 0.2694(19) 0.8009(17) 0.085(8) Uani 1 1 d . U . . .
H1A H 0.568627 0.294161 0.749094 0.128 Uiso 1 1 calc R U . . .
H1B H 0.568695 0.208652 0.803812 0.128 Uiso 1 1 calc R U . . .
H1C H 0.666389 0.266272 0.811616 0.128 Uiso 1 1 calc R U . . .
N2 N 0.544(2) 0.383(2) 0.900(2) 0.136(11) Uani 1 1 d . U . . .
C3 C 0.567(2) 0.328(2) 0.8579(19) 0.089(9) Uani 1 1 d . U . . .
Cl1 Cl 0.2880(7) 1.4612(4) 0.9417(6) 0.116(3) Uani 1 1 d . U . . .
O01C O 0.4997(13) 0.5064(19) 0.7189(13) 0.049(4) Uani 0.61(4) 1 d D U P A 2
O0 O 0.5561(14) 0.6645(12) 0.6742(15) 0.053(5) Uani 0.75(4) 1 d D U P A 2
O2 O 0.741(3) 0.577(2) 0.661(2) 0.044(7) Uani 0.50(5) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W001 O00L 1.883(14) 3_666 ?
W001 O00R 1.666(11) . ?
W001 O00V 1.915(14) 3_666 ?
W001 O016 1.90(2) . ?
W001 O018 1.885(15) . ?
W001 O20 2.37(2) 3_666 ?
W001 O25 2.44(2) . ?
W001 O0 1.927(15) . ?
W002 O00L 1.900(14) . ?
W002 O00N 1.668(12) . ?
W002 O011 1.892(14) . ?
W002 O014 1.861(14) . ?
W002 O019 1.877(14) . ?
W002 O21 2.39(2) 3_666 ?
W002 O25 2.36(2) 3_666 ?
W003 O00G 1.690(12) . ?
W003 O00T 1.884(13) . ?
W003 O00V 1.872(14) . ?
W003 O011 1.888(13) . ?
W003 O015 1.895(14) . ?
W003 O24 2.33(2) . ?
W003 O25 2.40(2) 3_666 ?
W004 O00E 1.677(12) . ?
W004 O00T 1.920(14) . ?
W004 O012 1.884(14) . ?
W004 O014 1.913(15) 3_666 ?
W004 O01A 1.85(2) 3_666 ?
W004 O21 2.39(2) . ?
W004 O24 2.38(2) . ?
W004 O2 2.05(3) 3_666 ?
W005 O012 1.890(14) . ?
W005 O015 1.888(14) . ?
W005 O018 1.898(15) . ?
W005 O01B 1.848(18) . ?
W005 O20 2.40(2) 3_666 ?
W005 O24 2.47(2) . ?
W005 O1 1.680(12) . ?
W005 O01C 1.918(17) . ?
W006 O00C 1.664(12) . ?
W006 O016 1.89(2) . ?
W006 O019 1.933(14) . ?
W006 O01A 1.862(18) . ?
W006 O01B 1.900(19) . ?
W006 O20 2.37(2) 3_666 ?
W006 O21 2.43(2) 3_666 ?
W006 O01C 1.973(18) . ?
W006 O0 1.925(16) . ?
W006 O2 1.914(19) . ?
Si07 O20 1.66(2) . ?
Si07 O20 1.66(2) 3_666 ?
Si07 O21 1.614(19) 3_666 ?
Si07 O21 1.614(19) . ?
Si07 O24 1.64(2) 3_666 ?
Si07 O24 1.64(2) . ?
Si07 O25 1.61(2) . ?
Si07 O25 1.61(2) 3_666 ?
N00A H00A 0.8600 . ?
N00A C00Z 1.3900 . ?
N00A C00P 1.3900 . ?
C00Z H00Z 0.9300 . ?
C00Z C00O 1.3900 . ?
C00O H00O 0.9300 . ?
C00O C00M 1.3900 . ?
C00M C00S 1.3900 . ?
C00M C00K 1.379(10) . ?
C00S H00S 0.9300 . ?
C00S C00P 1.3900 . ?
C00P H00P 0.9300 . ?
C00H C013 1.3900 . ?
C00H C00U 1.3900 . ?
C00H C017 1.382(11) . ?
C013 H013 0.9300 . ?
C013 C00Q 1.3900 . ?
C00Q H00Q 0.9300 . ?
C00Q N00I 1.3900 . ?
N00I H00I 0.8600 . ?
N00I C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C00U 1.3900 . ?
C00U H00U 0.9300 . ?
C00K N00B 1.3900 . ?
C00K N009 1.3900 . ?
N00B C00J 1.3900 . ?
C00J N00D 1.3900 . ?
C00J C00X 1.368(10) . ?
N00D C017 1.3900 . ?
C017 N009 1.3900 . ?
C00Y H00Y 0.9300 . ?
C00Y C12 1.3900 . ?
C00Y C00X 1.3900 . ?
C12 H12 0.9300 . ?
C12 N00F 1.3900 . ?
N00F H00F 0.8600 . ?
N00F C010 1.3900 . ?
C010 H010 0.9300 . ?
C010 C00W 1.3900 . ?
C00W H00W 0.9300 . ?
C00W C00X 1.3900 . ?
O21 O25 1.81(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C3 1.44(4) . ?
N2 C3 1.18(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
O00L W001 O00V 88.3(6) 3_666 3_666 ?
O00L W001 O016 142(2) 3_666 . ?
O00L W001 O018 89.9(7) 3_666 . ?
O00L W001 O20 96.7(7) 3_666 3_666 ?
O00L W001 O25 62.8(7) 3_666 . ?
O00L W001 O0 161.8(9) 3_666 . ?
O00R W001 O00L 99.2(6) . 3_666 ?
O00R W001 O00V 101.2(7) . 3_666 ?
O00R W001 O016 115.6(19) . . ?
O00R W001 O018 100.7(8) . . ?
O00R W001 O20 157.7(7) . 3_666 ?
O00R W001 O25 155.1(7) . . ?
O00R W001 O0 99.1(8) . . ?
O00V W001 O20 94.7(7) 3_666 3_666 ?
O00V W001 O25 63.4(7) 3_666 . ?
O00V W001 O0 88.5(9) 3_666 . ?
O016 W001 O00V 71.1(12) . 3_666 ?
O016 W001 O20 55.4(16) . 3_666 ?
O016 W001 O25 79(2) . . ?
O018 W001 O00V 158.0(7) . 3_666 ?
O018 W001 O016 97.7(10) . . ?
O018 W001 O20 63.7(7) . 3_666 ?
O018 W001 O25 96.5(8) . . ?
O018 W001 O0 86.4(8) . . ?
O20 W001 O25 47.2(7) 3_666 . ?
O0 W001 O25 99.9(9) . . ?
O00L W002 O21 93.9(7) . 3_666 ?
O00L W002 O25 64.2(7) . 3_666 ?
O00N W002 O00L 101.8(7) . . ?
O00N W002 O011 101.6(7) . . ?
O00N W002 O014 101.4(7) . . ?
O00N W002 O019 99.7(7) . . ?
O00N W002 O21 157.1(8) . 3_666 ?
O00N W002 O25 158.0(8) . 3_666 ?
O011 W002 O00L 88.1(6) . . ?
O011 W002 O21 95.4(7) . 3_666 ?
O011 W002 O25 62.8(7) . 3_666 ?
O014 W002 O00L 84.5(6) . . ?
O014 W002 O011 156.8(7) . . ?
O014 W002 O019 90.3(6) . . ?
O014 W002 O21 63.3(7) . 3_666 ?
O014 W002 O25 94.3(8) . 3_666 ?
O019 W002 O00L 158.5(7) . . ?
O019 W002 O011 88.5(7) . . ?
O019 W002 O21 65.3(7) . 3_666 ?
O019 W002 O25 95.5(8) . 3_666 ?
O25 W002 O21 44.9(7) 3_666 3_666 ?
O00G W003 O00T 100.0(7) . . ?
O00G W003 O00V 100.8(7) . . ?
O00G W003 O011 101.0(7) . . ?
O00G W003 O015 100.6(8) . . ?
O00G W003 O24 157.5(8) . . ?
O00G W003 O25 156.6(7) . 3_666 ?
O00T W003 O011 159.1(7) . . ?
O00T W003 O015 89.8(6) . . ?
O00T W003 O24 64.2(7) . . ?
O00T W003 O25 98.0(7) . 3_666 ?
O00V W003 O00T 88.9(7) . . ?
O00V W003 O011 87.9(6) . . ?
O00V W003 O015 158.5(7) . . ?
O00V W003 O24 95.0(8) . . ?
O00V W003 O25 64.7(7) . 3_666 ?
O011 W003 O015 85.7(7) . . ?
O011 W003 O24 95.5(7) . . ?
O011 W003 O25 62.1(7) . 3_666 ?
O015 W003 O24 65.3(8) . . ?
O015 W003 O25 94.3(8) . 3_666 ?
O24 W003 O25 45.9(8) . 3_666 ?
O00E W004 O00T 100.8(7) . . ?
O00E W004 O012 101.4(7) . . ?
O00E W004 O014 101.6(7) . 3_666 ?
O00E W004 O01A 109.5(12) . 3_666 ?
O00E W004 O21 157.7(7) . . ?
O00E W004 O24 156.8(8) . . ?
O00E W004 O2 94.8(11) . 3_666 ?
O00T W004 O21 95.3(7) . . ?
O00T W004 O24 62.7(7) . . ?
O00T W004 O2 92.2(12) . 3_666 ?
O012 W004 O00T 88.3(6) . . ?
O012 W004 O014 88.3(6) . 3_666 ?
O012 W004 O21 94.3(7) . . ?
O012 W004 O24 63.9(7) . . ?
O012 W004 O2 163.4(10) . 3_666 ?
O014 W004 O00T 157.5(7) 3_666 . ?
O014 W004 O21 62.8(7) 3_666 . ?
O014 W004 O24 96.0(8) 3_666 . ?
O014 W004 O2 84.8(10) 3_666 3_666 ?
O01A W004 O00T 78.2(11) 3_666 . ?
O01A W004 O012 148.0(12) 3_666 . ?
O01A W004 O014 93.3(9) 3_666 3_666 ?
O01A W004 O21 58.9(10) 3_666 . ?
O01A W004 O24 84.1(13) 3_666 . ?
O01A W004 O2 18.8(9) 3_666 3_666 ?
O24 W004 O21 45.5(7) . . ?
O2 W004 O21 69.2(9) 3_666 . ?
O2 W004 O24 101.7(12) 3_666 . ?
O012 W005 O018 86.7(7) . . ?
O012 W005 O20 94.5(7) . 3_666 ?
O012 W005 O24 61.8(7) . . ?
O012 W005 O01C 161.1(8) . . ?
O015 W005 O012 87.7(6) . . ?
O015 W005 O018 157.7(8) . . ?
O015 W005 O20 96.1(7) . 3_666 ?
O015 W005 O24 62.2(7) . . ?
O015 W005 O01C 93.3(10) . . ?
O018 W005 O20 62.9(7) . 3_666 ?
O018 W005 O24 96.3(8) . . ?
O018 W005 O01C 85.2(9) . . ?
O01B W005 O012 142.8(14) . . ?
O01B W005 O015 76.9(11) . . ?
O01B W005 O018 95.0(9) . . ?
O01B W005 O20 54.8(12) . 3_666 ?
O01B W005 O24 81.2(15) . . ?
O20 W005 O24 48.0(7) 3_666 . ?
O1 W005 O012 102.1(7) . . ?
O1 W005 O015 101.2(7) . . ?
O1 W005 O018 101.1(7) . . ?
O1 W005 O01B 113.9(14) . . ?
O1 W005 O20 156.4(7) . 3_666 ?
O1 W005 O24 155.6(8) . . ?
O1 W005 O01C 96.3(9) . . ?
O01C W005 O24 102.2(10) . . ?
O00C W006 O016 116.0(19) . . ?
O00C W006 O019 99.2(6) . . ?
O00C W006 O01A 111.2(12) . . ?
O00C W006 O01B 111.1(13) . . ?
O00C W006 O20 155.6(7) . 3_666 ?
O00C W006 O21 157.0(6) . 3_666 ?
O00C W006 O01C 94.2(8) . . ?
O00C W006 O0 98.8(8) . . ?
O00C W006 O2 94.2(14) . . ?
O016 W006 O019 144(2) . . ?
O016 W006 O01B 100.3(12) . . ?
O016 W006 O20 55.6(16) . 3_666 ?
O016 W006 O21 80(2) . 3_666 ?
O019 W006 O20 95.5(7) . 3_666 ?
O019 W006 O21 63.6(7) . 3_666 ?
O019 W006 O01C 89.5(10) . . ?
O01A W006 O016 66.7(17) . . ?
O01A W006 O019 92.8(10) . . ?
O01A W006 O01B 137.1(17) . . ?
O01A W006 O20 87.2(13) . 3_666 ?
O01A W006 O21 57.9(11) . 3_666 ?
O01B W006 O019 73.9(10) . . ?
O01B W006 O20 55.0(12) . 3_666 ?
O01B W006 O21 80.1(14) . 3_666 ?
O20 W006 O21 47.0(7) 3_666 3_666 ?
O0 W006 O019 161.2(8) . . ?
O0 W006 O01C 83.8(10) . . ?
O2 W006 O019 84.8(10) . . ?
O2 W006 O01C 170.5(13) . . ?
O2 W006 O0 99.3(14) . . ?
O20 Si07 O20 180.0 . 3_666 ?
O21 Si07 O20 108.6(10) . 3_666 ?
O21 Si07 O20 71.4(10) 3_666 3_666 ?
O21 Si07 O20 71.4(10) . . ?
O21 Si07 O20 108.6(10) 3_666 . ?
O21 Si07 O21 180.0 3_666 . ?
O21 Si07 O24 111.0(11) . 3_666 ?
O21 Si07 O24 69.0(11) . . ?
O21 Si07 O24 69.0(11) 3_666 3_666 ?
O21 Si07 O24 111.0(11) 3_666 . ?
O24 Si07 O20 73.8(11) . 3_666 ?
O24 Si07 O20 106.2(11) . . ?
O24 Si07 O20 106.2(11) 3_666 3_666 ?
O24 Si07 O20 73.8(11) 3_666 . ?
O24 Si07 O24 180.0(9) 3_666 . ?
O25 Si07 O20 71.8(11) . 3_666 ?
O25 Si07 O20 108.2(11) 3_666 3_666 ?
O25 Si07 O20 71.8(11) 3_666 . ?
O25 Si07 O20 108.2(11) . . ?
O25 Si07 O21 111.7(11) 3_666 . ?
O25 Si07 O21 68.3(11) 3_666 3_666 ?
O25 Si07 O21 68.3(11) . . ?
O25 Si07 O21 111.7(11) . 3_666 ?
O25 Si07 O24 111.0(12) 3_666 3_666 ?
O25 Si07 O24 111.0(12) . . ?
O25 Si07 O24 69.0(12) 3_666 . ?
O25 Si07 O24 69.0(12) . 3_666 ?
O25 Si07 O25 180.0 3_666 . ?
C00Z N00A H00A 120.0 . . ?
C00Z N00A C00P 120.0 . . ?
C00P N00A H00A 120.0 . . ?
N00A C00Z H00Z 120.0 . . ?
C00O C00Z N00A 120.0 . . ?
C00O C00Z H00Z 120.0 . . ?
C00Z C00O H00O 120.0 . . ?
C00Z C00O C00M 120.0 . . ?
C00M C00O H00O 120.0 . . ?
C00O C00M C00S 120.0 . . ?
C00K C00M C00O 118.7(8) . . ?
C00K C00M C00S 121.2(8) . . ?
C00M C00S H00S 120.0 . . ?
C00P C00S C00M 120.0 . . ?
C00P C00S H00S 120.0 . . ?
N00A C00P H00P 120.0 . . ?
C00S C00P N00A 120.0 . . ?
C00S C00P H00P 120.0 . . ?
C013 C00H C00U 120.0 . . ?
C017 C00H C013 119.7(9) . . ?
C017 C00H C00U 120.3(9) . . ?
C00H C013 H013 120.0 . . ?
C00H C013 C00Q 120.0 . . ?
C00Q C013 H013 120.0 . . ?
C013 C00Q H00Q 120.0 . . ?
C013 C00Q N00I 120.0 . . ?
N00I C00Q H00Q 120.0 . . ?
C00Q N00I H00I 120.0 . . ?
C14 N00I C00Q 120.0 . . ?
C14 N00I H00I 120.0 . . ?
N00I C14 H14 120.0 . . ?
N00I C14 C00U 120.0 . . ?
C00U C14 H14 120.0 . . ?
C00H C00U H00U 120.0 . . ?
C14 C00U C00H 120.0 . . ?
C14 C00U H00U 120.0 . . ?
C00M C00K N00B 120.3(8) . . ?
C00M C00K N009 119.7(8) . . ?
N00B C00K N009 120.0 . . ?
C00K N00B C00J 120.0 . . ?
N00B C00J N00D 120.0 . . ?
C00X C00J N00B 119.3(8) . . ?
C00X C00J N00D 120.5(8) . . ?
C017 N00D C00J 120.0 . . ?
C00H C017 N00D 120.3(8) . . ?
C00H C017 N009 118.2(8) . . ?
N00D C017 N009 120.0 . . ?
C017 N009 C00K 120.0 . . ?
W001 O00L W002 137.9(9) 3_666 . ?
W003 O00T W004 135.5(9) . . ?
W003 O00V W001 137.9(8) . 3_666 ?
C12 C00Y H00Y 120.0 . . ?
C12 C00Y C00X 120.0 . . ?
C00X C00Y H00Y 120.0 . . ?
C00Y C12 H12 120.0 . . ?
N00F C12 C00Y 120.0 . . ?
N00F C12 H12 120.0 . . ?
C12 N00F H00F 120.0 . . ?
C12 N00F C010 120.0 . . ?
C010 N00F H00F 120.0 . . ?
N00F C010 H010 120.0 . . ?
C00W C010 N00F 120.0 . . ?
C00W C010 H010 120.0 . . ?
C010 C00W H00W 120.0 . . ?
C010 C00W C00X 120.0 . . ?
C00X C00W H00W 120.0 . . ?
C00J C00X C00Y 119.3(9) . . ?
C00J C00X C00W 120.6(9) . . ?
C00W C00X C00Y 120.0 . . ?
W003 O011 W002 138.7(9) . . ?
W004 O012 W005 140.1(8) . . ?
W002 O014 W004 138.0(9) . 3_666 ?
W005 O015 W003 137.6(9) . . ?
W006 O016 W001 136.6(18) . . ?
W001 O018 W005 137.7(10) . . ?
W002 O019 W006 136.3(9) . . ?
W004 O01A W006 143.5(15) 3_666 . ?
W005 O01B W006 141.4(15) . . ?
W001 O20 W005 95.5(7) 3_666 3_666 ?
W006 O20 W001 96.2(7) 3_666 3_666 ?
W006 O20 W005 95.9(8) 3_666 3_666 ?
Si07 O20 W001 121.2(11) . 3_666 ?
Si07 O20 W005 120.4(10) . 3_666 ?
Si07 O20 W006 121.4(10) . 3_666 ?
W002 O21 W006 94.4(7) 3_666 3_666 ?
W004 O21 W002 95.1(7) . 3_666 ?
W004 O21 W006 94.1(7) . 3_666 ?
Si07 O21 W002 122.6(11) . 3_666 ?
Si07 O21 W004 123.0(12) . . ?
Si07 O21 W006 120.2(11) . 3_666 ?
Si07 O21 O25 55.8(9) . . ?
O25 O21 W002 66.8(10) . 3_666 ?
O25 O21 W004 131.9(13) . . ?
O25 O21 W006 129.8(13) . 3_666 ?
W003 O24 W004 97.0(8) . . ?
W003 O24 W005 94.6(8) . . ?
W004 O24 W005 94.0(8) . . ?
Si07 O24 W003 124.0(13) . . ?
Si07 O24 W004 122.4(12) . . ?
Si07 O24 W005 117.8(12) . . ?
W002 O25 W001 94.7(8) 3_666 . ?
W002 O25 W003 96.0(8) 3_666 3_666 ?
W003 O25 W001 93.9(8) 3_666 . ?
Si07 O25 W001 119.8(12) . . ?
Si07 O25 W002 124.2(12) . 3_666 ?
Si07 O25 W003 121.1(12) . 3_666 ?
Si07 O25 O21 55.8(10) . . ?
O21 O25 W001 128.8(14) . . ?
O21 O25 W002 68.3(9) . 3_666 ?
O21 O25 W003 134.3(14) . 3_666 ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
N2 C3 C1 174(4) . . ?
W005 O01C W006 130.9(12) . . ?
W006 O0 W001 132.4(11) . . ?
W006 O2 W004 125.9(19) . 3_666 ?

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
W002 O21 O25 W001 78.2(13) 3_666 . . . ?
W002 O21 O25 W003 -76.6(15) 3_666 . . 3_666 ?
W002 O21 O25 Si07 -178.8(11) 3_666 . . . ?
W004 O21 O25 W001 3(3) . . . . ?
W004 O21 O25 W002 -75.2(14) . . . 3_666 ?
W004 O21 O25 W003 -151.9(12) . . . 3_666 ?
W004 O21 O25 Si07 106.0(16) . . . . ?
W006 O21 O25 W001 153.8(11) 3_666 . . . ?
W006 O21 O25 W002 75.7(13) 3_666 . . 3_666 ?
W006 O21 O25 W003 -1(3) 3_666 . . 3_666 ?
W006 O21 O25 Si07 -103.1(15) 3_666 . . . ?
Si07 O21 O25 W001 -103.1(16) . . . . ?
Si07 O21 O25 W002 178.8(11) . . . 3_666 ?
Si07 O21 O25 W003 102.1(17) . . . 3_666 ?
N00A C00Z C00O C00M 0.0 . . . . ?
C00Z N00A C00P C00S 0.0 . . . . ?
C00Z C00O C00M C00S 0.0 . . . . ?
C00Z C00O C00M C00K -176.9(11) . . . . ?
C00O C00M C00S C00P 0.0 . . . . ?
C00O C00M C00K N00B -5.3(10) . . . . ?
C00O C00M C00K N009 174.2(6) . . . . ?
C00M C00S C00P N00A 0.0 . . . . ?
C00M C00K N00B C00J 179.5(10) . . . . ?
C00M C00K N009 C017 -179.5(10) . . . . ?
C00S C00M C00K N00B 177.8(6) . . . . ?
C00S C00M C00K N009 -2.7(12) . . . . ?
C00P N00A C00Z C00O 0.0 . . . . ?
O00C W006 O016 W001 -109(5) . . . . ?
O00C W006 O01A W004 129(3) . . . 3_666 ?
O00E W004 O012 W005 155.6(13) . . . . ?
O00G W003 O00T W004 154.9(13) . . . . ?
O00G W003 O00V W001 -155.4(12) . . . 3_666 ?
O00G W003 O011 W002 155.4(13) . . . . ?
O00G W003 O015 W005 -155.1(13) . . . . ?
C00H C013 C00Q N00I 0.0 . . . . ?
C00H C017 N009 C00K 166.0(10) . . . . ?
C013 C00H C00U C14 0.0 . . . . ?
C013 C00H C017 N00D 8.0(12) . . . . ?
C013 C00H C017 N009 -158.0(7) . . . . ?
C013 C00Q N00I C14 0.0 . . . . ?
C00Q N00I C14 C00U 0.0 . . . . ?
N00I C14 C00U C00H 0.0 . . . . ?
C00U C00H C013 C00Q 0.0 . . . . ?
C00U C00H C017 N00D -173.4(7) . . . . ?
C00U C00H C017 N009 20.7(12) . . . . ?
C00K C00M C00S C00P 176.8(11) . . . . ?
C00K N00B C00J N00D 0.0 . . . . ?
C00K N00B C00J C00X 174.8(10) . . . . ?
N00B C00K N009 C017 0.0 . . . . ?
N00B C00J N00D C017 0.0 . . . . ?
N00B C00J C00X C00Y 31.8(11) . . . . ?
N00B C00J C00X C00W -144.3(7) . . . . ?
C00J N00D C017 C00H -165.7(10) . . . . ?
C00J N00D C017 N009 0.0 . . . . ?
N00D C00J C00X C00Y -153.4(7) . . . . ?
N00D C00J C00X C00W 30.5(12) . . . . ?
N00D C017 N009 C00K 0.0 . . . . ?
C017 C00H C013 C00Q 178.7(12) . . . . ?
C017 C00H C00U C14 -178.7(12) . . . . ?
N009 C00K N00B C00J 0.0 . . . . ?
O00L W001 O018 W005 101.5(14) 3_666 . . . ?
O00L W002 O011 W003 -54.4(14) . . . . ?
O00L W002 O014 W004 107.1(14) . . . 3_666 ?
O00L W002 O019 W006 -23(3) . . . . ?
O00N W002 O011 W003 -156.0(13) . . . . ?
O00N W002 O014 W004 -152.0(13) . . . 3_666 ?
O00N W002 O019 W006 154.7(12) . . . . ?
O00R W001 O018 W005 -159.2(13) . . . . ?
O00T W003 O00V W001 104.7(13) . . . 3_666 ?
O00T W003 O011 W002 -26(3) . . . . ?
O00T W003 O015 W005 -55.0(14) . . . . ?
O00T W004 O012 W005 54.9(14) . . . . ?
O00V W001 O018 W005 16(3) 3_666 . . . ?
O00V W003 O00T W004 -104.4(13) . . . . ?
O00V W003 O011 W002 54.9(13) . . . . ?
O00V W003 O015 W005 31(3) . . . . ?
C00Y C12 N00F C010 0.0 . . . . ?
C12 C00Y C00X C00J -176.1(11) . . . . ?
C12 C00Y C00X C00W 0.0 . . . . ?
C12 N00F C010 C00W 0.0 . . . . ?
N00F C010 C00W C00X 0.0 . . . . ?
C010 C00W C00X C00J 176.0(11) . . . . ?
C010 C00W C00X C00Y 0.0 . . . . ?
C00X C00J N00D C017 -174.7(10) . . . . ?
C00X C00Y C12 N00F 0.0 . . . . ?
O011 W002 O014 W004 35(3) . . . 3_666 ?
O011 W002 O019 W006 -103.8(13) . . . . ?
O011 W003 O00T W004 -23(3) . . . . ?
O011 W003 O00V W001 -54.6(13) . . . 3_666 ?
O011 W003 O015 W005 104.5(14) . . . . ?
O012 W005 O015 W003 52.8(14) . . . . ?
O012 W005 O018 W001 -100.8(14) . . . . ?
O012 W005 O01B W006 82(4) . . . . ?
O014 W002 O011 W003 17(3) . . . . ?
O014 W002 O019 W006 53.0(13) . . . . ?
O014 W004 O012 W005 -102.9(14) 3_666 . . . ?
O015 W003 O00T W004 54.1(14) . . . . ?
O015 W003 O00V W001 18(3) . . . 3_666 ?
O015 W003 O011 W002 -104.5(14) . . . . ?
O015 W005 O012 W004 -54.2(14) . . . . ?
O015 W005 O018 W001 -25(3) . . . . ?
O015 W005 O01B W006 149(4) . . . . ?
O016 W001 O018 W005 -41(2) . . . . ?
O016 W006 O01A W004 -121(4) . . . 3_666 ?
O018 W005 O012 W004 104.2(14) . . . . ?
O018 W005 O015 W003 -23(3) . . . . ?
O018 W005 O01B W006 -9(4) . . . . ?
O019 W002 O011 W003 104.3(14) . . . . ?
O019 W002 O014 W004 -52.0(14) . . . 3_666 ?
O019 W006 O016 W001 87(5) . . . . ?
O019 W006 O01A W004 28(4) . . . 3_666 ?
O01A W004 O012 W005 -9(3) 3_666 . . . ?
O01A W006 O016 W001 148(6) . . . . ?
O01B W005 O012 W004 10(2) . . . . ?
O01B W005 O015 W003 -93.1(18) . . . . ?
O01B W005 O018 W001 42.0(19) . . . . ?
O01B W006 O016 W001 10(5) . . . . ?
O01B W006 O01A W004 -41(5) . . . 3_666 ?
O20 W001 O018 W005 4.0(12) 3_666 . . . ?
O20 W005 O012 W004 41.8(14) 3_666 . . . ?
O20 W005 O015 W003 -41.4(14) 3_666 . . . ?
O20 W005 O018 W001 -4.0(12) 3_666 . . . ?
O20 W005 O01B W006 42(3) 3_666 . . . ?
O20 W006 O016 W001 44(4) 3_666 . . . ?
O20 W006 O01A W004 -68(4) 3_666 . . 3_666 ?
O20 Si07 O21 W002 -117.8(15) . . . 3_666 ?
O20 Si07 O21 W002 62.2(15) 3_666 . . 3_666 ?
O20 Si07 O21 W004 119.3(15) . . . . ?
O20 Si07 O21 W004 -60.7(15) 3_666 . . . ?
O20 Si07 O21 W006 -179.3(11) 3_666 . . 3_666 ?
O20 Si07 O21 W006 0.7(11) . . . 3_666 ?
O20 Si07 O21 O25 -119.2(13) . . . . ?
O20 Si07 O21 O25 60.8(13) 3_666 . . . ?
O20 Si07 O24 W003 -118.1(15) 3_666 . . . ?
O20 Si07 O24 W003 61.9(15) . . . . ?
O20 Si07 O24 W004 114.9(16) 3_666 . . . ?
O20 Si07 O24 W004 -65.1(16) . . . . ?
O20 Si07 O24 W005 -0.4(11) 3_666 . . . ?
O20 Si07 O24 W005 179.6(11) . . . . ?
O20 Si07 O25 W001 -0.6(10) 3_666 . . . ?
O20 Si07 O25 W001 179.4(10) . . . . ?
O20 Si07 O25 W002 -120.8(16) 3_666 . . 3_666 ?
O20 Si07 O25 W002 59.2(16) . . . 3_666 ?
O20 Si07 O25 W003 115.4(14) 3_666 . . 3_666 ?
O20 Si07 O25 W003 -64.6(14) . . . 3_666 ?
O20 Si07 O25 O21 -119.4(12) 3_666 . . . ?
O20 Si07 O25 O21 60.6(12) . . . . ?
O21 W002 O011 W003 39.4(14) 3_666 . . . ?
O21 W002 O014 W004 9.9(12) 3_666 . . 3_666 ?
O21 W002 O019 W006 -7.2(11) 3_666 . . . ?
O21 W004 O012 W005 -40.3(14) . . . . ?
O21 W006 O016 W001 88(5) 3_666 . . . ?
O21 W006 O01A W004 -28(3) 3_666 . . 3_666 ?
O21 Si07 O20 W001 58.1(14) 3_666 . . 3_666 ?
O21 Si07 O20 W001 -121.9(14) . . . 3_666 ?
O21 Si07 O20 W005 119.0(14) . . . 3_666 ?
O21 Si07 O20 W005 -61.0(14) 3_666 . . 3_666 ?
O21 Si07 O20 W006 179.2(11) 3_666 . . 3_666 ?
O21 Si07 O20 W006 -0.8(11) . . . 3_666 ?
O21 Si07 O24 W003 -56.0(17) 3_666 . . . ?
O21 Si07 O24 W003 124.0(17) . . . . ?
O21 Si07 O24 W004 177.1(12) 3_666 . . . ?
O21 Si07 O24 W004 -2.9(12) . . . . ?
O21 Si07 O24 W005 61.7(15) 3_666 . . . ?
O21 Si07 O24 W005 -118.3(15) . . . . ?
O21 Si07 O25 W001 118.9(15) . . . . ?
O21 Si07 O25 W001 -61.1(15) 3_666 . . . ?
O21 Si07 O25 W002 -1.4(13) . . . 3_666 ?
O21 Si07 O25 W002 178.6(13) 3_666 . . 3_666 ?
O21 Si07 O25 W003 -125.2(16) . . . 3_666 ?
O21 Si07 O25 W003 54.8(16) 3_666 . . 3_666 ?
O21 Si07 O25 O21 179.999(5) 3_666 . . . ?
O24 W003 O00T W004 -8.3(12) . . . . ?
O24 W003 O00V W001 40.7(13) . . . 3_666 ?
O24 W003 O011 W002 -39.9(14) . . . . ?
O24 W003 O015 W005 6.4(12) . . . . ?
O24 W004 O012 W005 -5.3(13) . . . . ?
O24 W005 O012 W004 5.2(12) . . . . ?
O24 W005 O015 W003 -6.2(12) . . . . ?
O24 W005 O018 W001 -39.6(15) . . . . ?
O24 W005 O01B W006 86(4) . . . . ?
O24 Si07 O20 W001 -61.4(14) . . . 3_666 ?
O24 Si07 O20 W001 118.6(14) 3_666 . . 3_666 ?
O24 Si07 O20 W005 -0.4(11) 3_666 . . 3_666 ?
O24 Si07 O20 W005 179.6(11) . . . 3_666 ?
O24 Si07 O20 W006 -120.2(14) 3_666 . . 3_666 ?
O24 Si07 O20 W006 59.8(14) . . . 3_666 ?
O24 Si07 O21 W002 125.8(16) . . . 3_666 ?
O24 Si07 O21 W002 -54.2(16) 3_666 . . 3_666 ?
O24 Si07 O21 W004 -177.1(12) 3_666 . . . ?
O24 Si07 O21 W004 2.9(12) . . . . ?
O24 Si07 O21 W006 64.3(15) 3_666 . . 3_666 ?
O24 Si07 O21 W006 -115.7(15) . . . 3_666 ?
O24 Si07 O21 O25 -55.6(14) 3_666 . . . ?
O24 Si07 O21 O25 124.4(14) . . . . ?
O24 Si07 O25 W001 63.3(15) . . . . ?
O24 Si07 O25 W001 -116.7(15) 3_666 . . . ?
O24 Si07 O25 W002 -57.0(18) . . . 3_666 ?
O24 Si07 O25 W002 123.0(18) 3_666 . . 3_666 ?
O24 Si07 O25 W003 179.3(12) . . . 3_666 ?
O24 Si07 O25 W003 -0.7(12) 3_666 . . 3_666 ?
O24 Si07 O25 O21 -55.6(13) . . . . ?
O24 Si07 O25 O21 124.4(13) 3_666 . . . ?
O25 W001 O018 W005 38.9(15) . . . . ?
O25 W002 O011 W003 7.4(12) 3_666 . . . ?
O25 W002 O014 W004 43.5(14) 3_666 . . 3_666 ?
O25 W002 O019 W006 -41.3(14) 3_666 . . . ?
O25 W003 O00T W004 -40.2(14) 3_666 . . . ?
O25 W003 O00V W001 5.3(11) 3_666 . . 3_666 ?
O25 W003 O011 W002 -7.4(12) 3_666 . . . ?
O25 W003 O015 W005 43.0(14) 3_666 . . . ?
O25 Si07 O20 W001 -0.6(11) 3_666 . . 3_666 ?
O25 Si07 O20 W001 179.4(11) . . . 3_666 ?
O25 Si07 O20 W005 -119.6(14) 3_666 . . 3_666 ?
O25 Si07 O20 W005 60.4(14) . . . 3_666 ?
O25 Si07 O20 W006 -59.4(14) . . . 3_666 ?
O25 Si07 O20 W006 120.6(14) 3_666 . . 3_666 ?
O25 Si07 O21 W002 -178.6(12) 3_666 . . 3_666 ?
O25 Si07 O21 W002 1.4(12) . . . 3_666 ?
O25 Si07 O21 W004 -121.5(16) . . . . ?
O25 Si07 O21 W004 58.5(16) 3_666 . . . ?
O25 Si07 O21 W006 119.9(16) . . . 3_666 ?
O25 Si07 O21 W006 -60.1(16) 3_666 . . 3_666 ?
O25 Si07 O21 O25 180.000(6) 3_666 . . . ?
O25 Si07 O24 W003 179.2(13) . . . . ?
O25 Si07 O24 W003 -0.8(13) 3_666 . . . ?
O25 Si07 O24 W004 52.3(17) . . . . ?
O25 Si07 O24 W004 -127.7(17) 3_666 . . . ?
O25 Si07 O24 W005 116.9(15) 3_666 . . . ?
O25 Si07 O24 W005 -63.1(15) . . . . ?
O1 W005 O012 W004 -155.1(13) . . . . ?
O1 W005 O015 W003 154.7(13) . . . . ?
O1 W005 O018 W001 157.6(13) . . . . ?
O1 W005 O01B W006 -114(4) . . . . ?
O01C W005 O012 W004 39(4) . . . . ?
O01C W005 O015 W003 -108.2(14) . . . . ?
O01C W005 O018 W001 62.1(15) . . . . ?
O0 W001 O018 W005 -60.6(15) . . . . ?
O2 W004 O012 W005 -37(5) 3_666 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_hybrid4
_database_code_depnum_ccdc_archive 'CCDC 2301287'
loop_
_audit_author_name
_audit_author_address
'chen yuechen'
;Fuzhou University
China
;
_audit_update_record             
;
2024-01-05 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;
_audit_creation_date             2023-12-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo12 O40 P1, 1(Cl), C18 H15 N6, 3(C5 H9 N O)'
_chemical_formula_sum            'C33 H42 Cl Mo12 N9 O43 P'
_chemical_formula_weight         2470.45
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   14.4362(3)
_cell_length_b                   14.4362(3)
_cell_length_c                   18.6730(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3370.16(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11707
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2150
_cell_measurement_theta_min      2.1570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.318
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2366
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18893
_diffrn_reflns_point_group_measured_fraction_full 0.887
_diffrn_reflns_point_group_measured_fraction_max 0.741
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.290
_diffrn_reflns_theta_min         2.723
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  15.00   0.50    8.00    --   -9.80  51.00 102.00   50
  2  ω    -27.00  -1.00   0.50    8.00    --   -9.80  50.00  21.00   52
  3  ω    -98.00  74.00   0.50    8.00    --   -9.80  55.00 150.00  344
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.593
_reflns_Friedel_fraction_full    0.771
_reflns_Friedel_fraction_max     0.568
_reflns_number_gt                4446
_reflns_number_total             4570
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.725
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 
;
 Flack x determined using 1629 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.039(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4570
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+5.2181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0905
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 O00T, O00D, N00R, C00P, O008, C2, P05, O007, C00S, N00Q, Mo01, Mo03, C00U,
 N00C, Mo04, O00K, C00J, O00L, O2, C00N, O00H, O00I, C00X, C00W, C4, Mo02, C6,
 O00E, Cl06, C00O, O00A, O00F, O009, O00B, O00G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(O00T) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C6) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(N00R)
\\sim Ueq, Uanis(O00T) \\sim Ueq, Uanis(C00X) \\sim Ueq, Uanis(C00W) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C00W(H00A,H00B), C4(H4A,H4B), C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00S(H00S), N00Q(H00Q), C00U(H00U), C00O(H00O)
3.c Fitted hexagon refined as free rotating group:
 C00P(C00S,N00Q,C00U,C00O,C00J)
3.d Idealised Me refined as rotating group:
 C00X(H00C,H00D,H00E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo01 Mo 0.18922(5) 0.51391(5) 0.17847(4) 0.02563(15) Uani 1 1 d . U . . .
Mo02 Mo 0.05058(4) 0.53467(5) 0.32061(4) 0.02714(16) Uani 1 1 d . U . . .
Mo03 Mo 0.21367(5) 0.82986(5) 0.33658(4) 0.02867(16) Uani 1 1 d . U . . .
Mo04 Mo 0.19257(5) 0.65777(5) 0.49051(4) 0.02920(16) Uani 1 1 d . U . . .
P05 P 0.333333 0.666667 0.33163(18) 0.0177(5) Uani 1 3 d S TU P . .
Cl06 Cl 0.000000 1.000000 0.7513(3) 0.0502(11) Uani 1 3 d S T P . .
O007 O 0.1084(4) 0.6801(4) 0.3099(3) 0.0301(11) Uani 1 1 d . U . . .
O008 O 0.0609(4) 0.5066(4) 0.2244(3) 0.0289(11) Uani 1 1 d . U . . .
O009 O -0.0812(4) 0.4895(5) 0.3300(4) 0.0407(14) Uani 1 1 d . U . . .
O00A O 0.2265(4) 0.5604(5) 0.5282(3) 0.0336(12) Uani 1 1 d . U . . .
O00B O 0.3489(4) 0.9483(4) 0.3427(3) 0.0301(11) Uani 1 1 d . U . . .
N00C N 0.2237(4) 0.6197(5) 0.6913(4) 0.0257(12) Uani 1 1 d . U . . .
O00D O 0.3331(4) 0.5632(4) 0.1675(3) 0.0286(11) Uani 1 1 d . U . . .
O00E O 0.1394(5) 0.4657(5) 0.0976(3) 0.0382(13) Uani 1 1 d . U . . .
O00F O 0.1092(5) 0.6588(6) 0.5531(3) 0.0448(15) Uani 1 1 d . U . . .
O00G O 0.1567(4) 0.3909(4) 0.2293(3) 0.0306(12) Uani 1 1 d . U . . .
O00H O 0.2110(4) 0.7767(4) 0.4264(3) 0.0312(11) Uani 1 1 d . U . . .
O00I O 0.1010(4) 0.5699(4) 0.4210(3) 0.0302(11) Uani 1 1 d . U . . .
O00K O 0.1350(5) 0.8842(5) 0.3437(4) 0.0444(15) Uani 1 1 d . U . . .
O00L O 0.3365(3) 0.7690(3) 0.3043(3) 0.0219(10) Uani 1 1 d . U . . .
O2 O 0.333333 0.666667 0.4141(5) 0.0253(17) Uani 1 3 d S TU P . .
C00N C 0.2901(6) 0.7264(6) 0.6909(4) 0.0274(14) Uani 1 1 d . U . . .
C00P C 0.3005(3) 0.9027(3) 0.6873(3) 0.0301(15) Uani 1 1 d G U . . .
H00P H 0.373764 0.934270 0.679367 0.036 Uiso 1 1 calc R U . . .
C00S C 0.2534(3) 0.9659(2) 0.6931(3) 0.0369(18) Uani 1 1 d G U . . .
H00S H 0.295021 1.039884 0.689008 0.044 Uiso 1 1 calc R U . . .
N00Q N 0.1439(4) 0.9187(3) 0.7049(3) 0.0380(15) Uani 1 1 d G U . . .
H00Q H 0.114751 0.957848 0.708449 0.046 Uiso 1 1 calc R U . . .
C00U C 0.0817(3) 0.8082(4) 0.7109(4) 0.045(2) Uani 1 1 d G U . . .
H00U H 0.008472 0.776572 0.718831 0.055 Uiso 1 1 calc R U . . .
C00O C 0.1289(3) 0.7449(3) 0.7051(4) 0.041(2) Uani 1 1 d G U . . .
H00O H 0.087213 0.670956 0.709191 0.049 Uiso 1 1 calc R U . . .
C00J C 0.2383(3) 0.7921(3) 0.6933(3) 0.0262(14) Uani 1 1 d G U . . .
N00R N 0.3344(8) 1.1038(7) 0.4844(6) 0.063(2) Uani 1 1 d . U . . .
O00T O 0.1849(10) 1.0301(10) 0.5534(7) 0.106(4) Uani 1 1 d . U . . .
C00W C 0.3848(13) 1.1794(13) 0.4289(9) 0.083(4) Uani 1 1 d . U . . .
H00A H 0.401436 1.147957 0.388599 0.100 Uiso 1 1 calc R U . . .
H00B H 0.450192 1.241000 0.445803 0.100 Uiso 1 1 calc R U . . .
C00X C 0.3866(14) 1.0513(14) 0.5161(9) 0.090(4) Uani 1 1 d . U . . .
H00C H 0.438333 1.052672 0.483102 0.135 Uiso 1 1 calc R U . . .
H00D H 0.334504 0.978496 0.526915 0.135 Uiso 1 1 calc R U . . .
H00E H 0.422015 1.087753 0.559335 0.135 Uiso 1 1 calc R U . . .
C2 C 0.2443(12) 1.0900(11) 0.5039(8) 0.072(3) Uani 1 1 d . U . . .
C4 C 0.2176(16) 1.1614(16) 0.4549(11) 0.106(5) Uani 1 1 d . U . . .
H4A H 0.151240 1.117874 0.429183 0.127 Uiso 1 1 calc R U . . .
H4B H 0.210435 1.213741 0.483324 0.127 Uiso 1 1 calc R U . . .
C6 C 0.3009(15) 1.2110(15) 0.4083(11) 0.104(5) Uani 1 1 d . U . . .
H6A H 0.331803 1.287983 0.411194 0.125 Uiso 1 1 calc R U . . .
H6B H 0.276451 1.188630 0.359582 0.125 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo01 O008 1.997(5) . ?
Mo01 O00D 1.840(5) . ?
Mo01 O00D 1.991(5) 3_565 ?
Mo01 O00E 1.669(6) . ?
Mo01 O00G 1.855(5) . ?
Mo01 O00L 2.454(5) 2_665 ?
Mo02 O007 1.841(5) . ?
Mo02 O008 1.863(6) . ?
Mo02 O009 1.684(5) . ?
Mo02 O00B 1.988(5) 2_665 ?
Mo02 O00I 1.982(6) . ?
Mo02 O00L 2.423(4) 2_665 ?
Mo03 O007 1.987(5) . ?
Mo03 O00B 1.847(5) . ?
Mo03 O00G 2.020(6) 3_565 ?
Mo03 O00H 1.837(6) . ?
Mo03 O00K 1.678(5) . ?
Mo03 O00L 2.416(5) . ?
Mo04 O00A 1.844(6) . ?
Mo04 O00A 2.010(6) 3_565 ?
Mo04 O00F 1.684(6) . ?
Mo04 O00H 1.998(6) . ?
Mo04 O00I 1.835(6) . ?
Mo04 O2 2.433(5) . ?
P05 O00L 1.541(5) 3_565 ?
P05 O00L 1.541(5) 2_665 ?
P05 O00L 1.541(5) . ?
P05 O2 1.540(10) . ?
N00C C00N 1.348(9) . ?
N00C C00N 1.325(9) 2_665 ?
C00N C00J 1.473(8) . ?
C00P H00P 0.9300 . ?
C00P C00S 1.3900 . ?
C00P C00J 1.3900 . ?
C00S H00S 0.9300 . ?
C00S N00Q 1.3900 . ?
N00Q H00Q 0.8600 . ?
N00Q C00U 1.3900 . ?
C00U H00U 0.9300 . ?
C00U C00O 1.3900 . ?
C00O H00O 0.9300 . ?
C00O C00J 1.3900 . ?
N00R C00W 1.415(18) . ?
N00R C00X 1.436(16) . ?
N00R C2 1.266(18) . ?
O00T C2 1.264(18) . ?
C00W H00A 0.9700 . ?
C00W H00B 0.9700 . ?
C00W C6 1.54(2) . ?
C00X H00C 0.9600 . ?
C00X H00D 0.9600 . ?
C00X H00E 0.9600 . ?
C2 C4 1.56(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C6 1.36(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

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
O008 Mo01 O00L 71.36(19) . 2_665 ?
O00D Mo01 O008 81.7(2) 3_565 . ?
O00D Mo01 O008 155.1(2) . . ?
O00D Mo01 O00D 84.7(3) . 3_565 ?
O00D Mo01 O00G 97.1(2) . . ?
O00D Mo01 O00L 81.92(19) 3_565 2_665 ?
O00D Mo01 O00L 86.1(2) . 2_665 ?
O00E Mo01 O008 99.9(3) . . ?
O00E Mo01 O00D 101.3(3) . 3_565 ?
O00E Mo01 O00D 103.2(3) . . ?
O00E Mo01 O00G 102.3(3) . . ?
O00E Mo01 O00L 170.3(2) . 2_665 ?
O00G Mo01 O008 86.9(2) . . ?
O00G Mo01 O00D 155.2(2) . 3_565 ?
O00G Mo01 O00L 73.5(2) . 2_665 ?
O007 Mo02 O008 95.9(2) . . ?
O007 Mo02 O00B 155.9(2) . 2_665 ?
O007 Mo02 O00I 84.9(2) . . ?
O007 Mo02 O00L 86.2(2) . 2_665 ?
O008 Mo02 O00B 87.0(2) . 2_665 ?
O008 Mo02 O00I 155.2(2) . . ?
O008 Mo02 O00L 74.15(19) . 2_665 ?
O009 Mo02 O007 103.5(3) . . ?
O009 Mo02 O008 102.3(3) . . ?
O009 Mo02 O00B 99.1(3) . 2_665 ?
O009 Mo02 O00I 101.5(3) . . ?
O009 Mo02 O00L 170.1(2) . 2_665 ?
O00B Mo02 O00L 71.65(18) 2_665 2_665 ?
O00I Mo02 O00B 82.7(2) . 2_665 ?
O00I Mo02 O00L 81.2(2) . 2_665 ?
O007 Mo03 O00G 81.5(2) . 3_565 ?
O007 Mo03 O00L 80.93(18) . . ?
O00B Mo03 O007 154.5(2) . . ?
O00B Mo03 O00G 86.4(2) . 3_565 ?
O00B Mo03 O00L 74.02(18) . . ?
O00G Mo03 O00L 71.88(18) 3_565 . ?
O00H Mo03 O007 85.9(2) . . ?
O00H Mo03 O00B 97.0(3) . . ?
O00H Mo03 O00G 156.5(2) . 3_565 ?
O00H Mo03 O00L 86.6(2) . . ?
O00K Mo03 O007 101.6(3) . . ?
O00K Mo03 O00B 102.2(3) . . ?
O00K Mo03 O00G 97.8(3) . 3_565 ?
O00K Mo03 O00H 104.2(3) . . ?
O00K Mo03 O00L 169.0(3) . . ?
O00A Mo04 O00A 87.4(4) . 3_565 ?
O00A Mo04 O00H 155.7(2) . . ?
O00A Mo04 O2 71.8(2) 3_565 . ?
O00A Mo04 O2 74.4(2) . . ?
O00F Mo04 O00A 100.5(3) . 3_565 ?
O00F Mo04 O00A 101.9(3) . . ?
O00F Mo04 O00H 101.4(3) . . ?
O00F Mo04 O00I 103.1(3) . . ?
O00F Mo04 O2 171.4(3) . . ?
O00H Mo04 O00A 81.5(2) . 3_565 ?
O00H Mo04 O2 81.6(2) . . ?
O00I Mo04 O00A 96.7(3) . . ?
O00I Mo04 O00A 154.6(2) . 3_565 ?
O00I Mo04 O00H 84.9(2) . . ?
O00I Mo04 O2 85.2(2) . . ?
O00L P05 O00L 109.6(2) . 2_665 ?
O00L P05 O00L 109.6(2) . 3_565 ?
O00L P05 O00L 109.6(2) 2_665 3_565 ?
O2 P05 O00L 109.3(2) . 2_665 ?
O2 P05 O00L 109.3(2) . 3_565 ?
O2 P05 O00L 109.3(2) . . ?
Mo02 O007 Mo03 151.4(3) . . ?
Mo02 O008 Mo01 125.1(3) . . ?
Mo04 O00A Mo04 124.7(3) . 2_665 ?
Mo03 O00B Mo02 125.0(3) . 3_565 ?
C00N N00C C00N 113.9(7) 2_665 . ?
Mo01 O00D Mo01 151.9(3) . 2_665 ?
Mo01 O00G Mo03 124.8(3) . 2_665 ?
Mo03 O00H Mo04 150.7(3) . . ?
Mo04 O00I Mo02 153.1(3) . . ?
Mo02 O00L Mo01 89.28(15) 3_565 3_565 ?
Mo03 O00L Mo01 89.74(15) . 3_565 ?
Mo03 O00L Mo02 89.34(15) . 3_565 ?
P05 O00L Mo01 125.4(3) . 3_565 ?
P05 O00L Mo02 125.3(3) . 3_565 ?
P05 O00L Mo03 126.2(3) . . ?
Mo04 O2 Mo04 89.1(2) . 2_665 ?
Mo04 O2 Mo04 89.1(2) . 3_565 ?
Mo04 O2 Mo04 89.1(2) 3_565 2_665 ?
P05 O2 Mo04 125.90(17) . 2_665 ?
P05 O2 Mo04 125.90(17) . . ?
P05 O2 Mo04 125.90(17) . 3_565 ?
N00C C00N N00C 126.1(7) 3_565 . ?
N00C C00N C00J 115.9(6) . . ?
N00C C00N C00J 118.0(6) 3_565 . ?
C00S C00P H00P 120.0 . . ?
C00S C00P C00J 120.0 . . ?
C00J C00P H00P 120.0 . . ?
C00P C00S H00S 120.0 . . ?
N00Q C00S C00P 120.0 . . ?
N00Q C00S H00S 120.0 . . ?
C00S N00Q H00Q 120.0 . . ?
C00S N00Q C00U 120.0 . . ?
C00U N00Q H00Q 120.0 . . ?
N00Q C00U H00U 120.0 . . ?
C00O C00U N00Q 120.0 . . ?
C00O C00U H00U 120.0 . . ?
C00U C00O H00O 120.0 . . ?
C00U C00O C00J 120.0 . . ?
C00J C00O H00O 120.0 . . ?
C00P C00J C00N 119.5(4) . . ?
C00O C00J C00N 120.5(4) . . ?
C00O C00J C00P 120.0 . . ?
C00W N00R C00X 120.4(13) . . ?
C2 N00R C00W 115.0(11) . . ?
C2 N00R C00X 124.6(12) . . ?
N00R C00W H00A 111.0 . . ?
N00R C00W H00B 111.0 . . ?
N00R C00W C6 103.6(13) . . ?
H00A C00W H00B 109.0 . . ?
C6 C00W H00A 111.0 . . ?
C6 C00W H00B 111.0 . . ?
N00R C00X H00C 109.5 . . ?
N00R C00X H00D 109.5 . . ?
N00R C00X H00E 109.5 . . ?
H00C C00X H00D 109.5 . . ?
H00C C00X H00E 109.5 . . ?
H00D C00X H00E 109.5 . . ?
N00R C2 C4 107.5(14) . . ?
O00T C2 N00R 127.6(13) . . ?
O00T C2 C4 124.8(14) . . ?
C2 C4 H4A 110.5 . . ?
C2 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
C6 C4 C2 106.0(15) . . ?
C6 C4 H4A 110.5 . . ?
C6 C4 H4B 110.5 . . ?
C00W C6 H6A 110.2 . . ?
C00W C6 H6B 110.2 . . ?
C4 C6 C00W 107.6(14) . . ?
C4 C6 H6A 110.2 . . ?
C4 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?

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
O007 Mo02 O008 Mo01 86.7(3) . . . . ?
O007 Mo03 O00B Mo02 -9.6(8) . . . 3_565 ?
O007 Mo03 O00H Mo04 29.8(6) . . . . ?
O008 Mo01 O00D Mo01 -26.2(11) . . . 2_665 ?
O008 Mo01 O00G Mo03 -69.4(3) . . . 2_665 ?
O008 Mo02 O007 Mo03 -127.0(6) . . . . ?
O009 Mo02 O007 Mo03 128.8(6) . . . . ?
O009 Mo02 O008 Mo01 -168.0(3) . . . . ?
O00A Mo04 O00A Mo04 -69.3(4) 3_565 . . 2_665 ?
O00A Mo04 O00I Mo02 -125.9(7) . . . . ?
O00A Mo04 O00I Mo02 -27.8(10) 3_565 . . . ?
O00B Mo02 O007 Mo03 -31.0(11) 2_665 . . . ?
O00B Mo02 O008 Mo01 -69.3(3) 2_665 . . . ?
O00B Mo03 O00H Mo04 -124.8(6) . . . . ?
N00C C00N C00J C00P 7.7(9) 3_565 . . . ?
N00C C00N C00J C00P -174.9(5) . . . . ?
N00C C00N C00J C00O -169.1(5) 3_565 . . . ?
N00C C00N C00J C00O 8.3(9) . . . . ?
O00D Mo01 O00D Mo01 30.9(8) 3_565 . . 2_665 ?
O00D Mo01 O00G Mo03 -6.9(7) 3_565 . . 2_665 ?
O00D Mo01 O00G Mo03 85.9(3) . . . 2_665 ?
O00E Mo01 O00D Mo01 131.3(7) . . . 2_665 ?
O00E Mo01 O00G Mo03 -168.9(3) . . . 2_665 ?
O00F Mo04 O00A Mo04 -169.5(4) . . . 2_665 ?
O00F Mo04 O00I Mo02 130.2(7) . . . . ?
O00G Mo01 O00D Mo01 -124.2(7) . . . 2_665 ?
O00G Mo03 O00B Mo02 -71.0(4) 3_565 . . 3_565 ?
O00G Mo03 O00H Mo04 -27.7(11) 3_565 . . . ?
O00H Mo03 O00B Mo02 85.6(4) . . . 3_565 ?
O00H Mo04 O00A Mo04 -6.8(9) . . . 2_665 ?
O00H Mo04 O00I Mo02 29.7(7) . . . . ?
O00I Mo02 O007 Mo03 28.1(6) . . . . ?
O00I Mo02 O008 Mo01 -3.9(7) . . . . ?
O00I Mo04 O00A Mo04 85.6(4) . . . 2_665 ?
O00K Mo03 O00B Mo02 -168.1(4) . . . 3_565 ?
O00K Mo03 O00H Mo04 130.7(6) . . . . ?
O00L Mo01 O00D Mo01 -51.3(7) 2_665 . . 2_665 ?
O00L Mo01 O00G Mo03 2.1(3) 2_665 . . 2_665 ?
O00L Mo02 O007 Mo03 -53.4(6) 2_665 . . . ?
O00L Mo02 O008 Mo01 2.5(3) 2_665 . . . ?
O00L Mo03 O00B Mo02 1.2(3) . . . 3_565 ?
O00L Mo03 O00H Mo04 -51.3(6) . . . . ?
O00L P05 O00L Mo01 65.0(3) 3_565 . . 3_565 ?
O00L P05 O00L Mo01 -55.5(4) 2_665 . . 3_565 ?
O00L P05 O00L Mo02 -174.43(17) 2_665 . . 3_565 ?
O00L P05 O00L Mo02 -54.0(6) 3_565 . . 3_565 ?
O00L P05 O00L Mo03 -174.1(2) 3_565 . . . ?
O00L P05 O00L Mo03 65.5(6) 2_665 . . . ?
O00L P05 O2 Mo04 -175.23(17) . . . 2_665 ?
O00L P05 O2 Mo04 -175.23(17) 2_665 . . 3_565 ?
O00L P05 O2 Mo04 -55.23(17) 2_665 . . . ?
O00L P05 O2 Mo04 64.77(17) 3_565 . . 3_565 ?
O00L P05 O2 Mo04 -55.23(17) 3_565 . . 2_665 ?
O00L P05 O2 Mo04 64.77(17) 2_665 . . 2_665 ?
O00L P05 O2 Mo04 -175.23(17) 3_565 . . . ?
O00L P05 O2 Mo04 64.77(17) . . . . ?
O00L P05 O2 Mo04 -55.23(17) . . . 3_565 ?
O2 Mo04 O00A Mo04 2.5(3) . . . 2_665 ?
O2 Mo04 O00I Mo02 -52.3(7) . . . . ?
O2 P05 O00L Mo01 -175.25(18) . . . 3_565 ?
O2 P05 O00L Mo02 65.8(3) . . . 3_565 ?
O2 P05 O00L Mo03 -54.3(3) . . . . ?
C00N N00C C00N N00C -1.1(15) 2_665 . . 3_565 ?
C00N N00C C00N C00J -178.3(4) 2_665 . . . ?
C00P C00S N00Q C00U 0.0 . . . . ?
C00S C00P C00J C00N -176.8(6) . . . . ?
C00S C00P C00J C00O 0.0 . . . . ?
C00S N00Q C00U C00O 0.0 . . . . ?
N00Q C00U C00O C00J 0.0 . . . . ?
C00U C00O C00J C00N 176.8(6) . . . . ?
C00U C00O C00J C00P 0.0 . . . . ?
C00J C00P C00S N00Q 0.0 . . . . ?
N00R C00W C6 C4 5(2) . . . . ?
N00R C2 C4 C6 1(2) . . . . ?
O00T C2 C4 C6 -178.9(18) . . . . ?
C00W N00R C2 O00T -177.5(16) . . . . ?
C00W N00R C2 C4 2.5(19) . . . . ?
C00X N00R C00W C6 177.2(14) . . . . ?
C00X N00R C2 O00T 1(3) . . . . ?
C00X N00R C2 C4 -179.5(14) . . . . ?
C2 N00R C00W C6 -4.7(19) . . . . ?
C2 C4 C6 C00W -4(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.009 7.3 4.1 ?
2 0.000 0.000 0.491 7.3 4.1 ?
3 0.333 0.667 0.941 72.1 88.1 ?
4 0.667 0.333 0.441 72.1 87.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# start Validation Reply Form
_vrf_PLAT971_hybrid4             
;
PROBLEM: Check Calcd Resid. Dens.  2.37Ang From O00T            2.82 eA-3  
RESPONSE: This may be caused by the heavy Mo atoms around O atom.
And the difficulties in absorption corrections.
;
####################################################################### 
# 
# 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_hybrid2
_database_code_depnum_ccdc_archive 'CCDC 2301283'
loop_
_audit_author_name
_audit_author_address
'chen yuechen'
;Fuzhou University
China
;
_audit_update_record             
;
2024-01-05 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;
_audit_creation_date             2023-12-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O40 P W12, 2(C18 H13.5 N6)'
_chemical_formula_sum            'C36 H27 N12 O40 P W12'
_chemical_formula_weight         3504.86
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.2182(4)
_cell_length_b                   10.4154(3)
_cell_length_c                   22.7385(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.724(3)
_cell_angle_gamma                90
_cell_volume                     3126.94(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8116
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5970
_cell_measurement_theta_min      2.1750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    22.103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3100
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21448
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.151
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  80.00   0.50    6.00    --   -9.80  29.00 120.00  272
  2  ω    -88.00 -62.00   0.50    6.00    --   -9.80  43.00-120.00   52
  3  ω    -92.00  63.00   0.50    6.00    --   -9.80  43.00  90.00  310
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4355
_reflns_number_total             5513
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.427
_refine_diff_density_min         -2.615
_refine_diff_density_rms         0.384
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         5513
_refine_ls_number_restraints     700
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²+124.3715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1588
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 W006-O00Q \\sim W006-O00R
 with sigma of 0.02
 W005-O00Q \\sim W005-O00R
 with sigma of 0.02
 W003-O00P \\sim W003-O3
 with sigma of 0.02
 W006-O00H \\sim W006-O1
 with sigma of 0.02
 W001-O00H \\sim W001-O1
 with sigma of 0.02
 W003-O00O \\sim W003-O2
 with sigma of 0.02
3. Rigid bond restraints
 C00N, C15, C18, C3, C13, C1, N3, N4, N17, C19, C12, N5, C11, C9, C7, C6, C10,
 C8, C21, C23, C20, N22, N16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O00K, W001, O009, O00A, O00G, O00H, O00M, O14, W003, W002, W006, P07, O15,
 O00C, O00I, O00O, O00P, O13, O00D, O00L, O00Q, O18, W004, W005, O008, O00E,
 O00F
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(W006) \\sim Ueq, Uanis(W001) \\sim Ueq, Uanis(O009) \\sim Ueq,
Uanis(O00A) \\sim Ueq, Uanis(O00G) \\sim Ueq, Uanis(O00H) \\sim Ueq,
Uanis(O00M) \\sim Ueq, Uanis(W003) \\sim Ueq, Uanis(W002) \\sim Ueq,
Uanis(O00C) \\sim Ueq, Uanis(O00I) \\sim Ueq, Uanis(O00O) \\sim Ueq,
Uanis(O00P) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O00D)
\\sim Ueq, Uanis(O00L) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O00K) \\sim Ueq,
Uanis(O00Q) \\sim Ueq, Uanis(P07) \\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(W004)
\\sim Ueq, Uanis(W005) \\sim Ueq, Uanis(O008) \\sim Ueq, Uanis(O00E) \\sim Ueq,
Uanis(O00F) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00N) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq,
Uanis(N17) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(N5)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C7) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(N22) \\sim Ueq,
Uanis(N16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N16) \\sim Ueq, Uanis(C00N) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C1) \\sim Ueq,
Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N17) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C9) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C10) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C23) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(N22) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(W001) \\sim Ueq, Uanis(W002) \\sim Ueq, Uanis(W003) \\sim Ueq,
Uanis(W004) \\sim Ueq, Uanis(W005) \\sim Ueq, Uanis(W006) \\sim Ueq, Uanis(P07)
\\sim Ueq, Uanis(O008) \\sim Ueq, Uanis(O009) \\sim Ueq, Uanis(O00A) \\sim Ueq,
Uanis(O00C) \\sim Ueq, Uanis(O00D) \\sim Ueq, Uanis(O00E) \\sim Ueq,
Uanis(O00F) \\sim Ueq, Uanis(O00G) \\sim Ueq, Uanis(O00H) \\sim Ueq,
Uanis(O00I) \\sim Ueq, Uanis(O00K) \\sim Ueq, Uanis(O00L) \\sim Ueq,
Uanis(O00O) \\sim Ueq, Uanis(O00P) \\sim Ueq, Uanis(O00Q) \\sim Ueq, Uanis(O13)
\\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O18) \\sim Ueq,
Uanis(O00M) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O00R) \\sim Ueq, Uanis(O00Q) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O008) \\sim Ueq, Uanis(W001) \\sim Ueq, Uanis(O00M) \\sim Ueq,
Uanis(O00A) \\sim Ueq, Uanis(O009) \\sim Ueq, Uanis(O00G) \\sim Ueq,
Uanis(O00H) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(W003) \\sim Ueq, Uanis(W002)
\\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(W006) \\sim Ueq, Uanis(O3) \\sim Ueq,
Uanis(O00C) \\sim Ueq, Uanis(O00P) \\sim Ueq, Uanis(O00I) \\sim Ueq, Uanis(O2)
\\sim Ueq, Uanis(O00O) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O00L) \\sim Ueq,
Uanis(O00D) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(P07) \\sim Ueq, Uanis(O00K)
\\sim Ueq, Uanis(O00R) \\sim Ueq, Uanis(O00Q) \\sim Ueq, Uanis(W005) \\sim Ueq,
Uanis(W004) \\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(O00F) \\sim Ueq, Uanis(O00E)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N16, N3, C19, C3, N5, C11, C00N, N4, C12, C6, C7, C18, C15, C9, C23, C21, N22,
  C1, C13, N17, C8, C10, C20, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(O00R)=1-FVAR(1)
 Sof(O00Q)=FVAR(1)
 Sof(O1)=1-FVAR(2)
 Sof(O00H)=FVAR(2)
 Sof(O2)=1-FVAR(3)
 Sof(O00O)=FVAR(3)
 Sof(O3)=1-FVAR(4)
 Sof(O00P)=FVAR(4)
 Fixed Sof: O13(0.5) O14(0.5) O15(0.5) O18(0.5) H17(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C18(H18), C15(H15), C13(H13), N17(H17), C8(H8), C20(H20), N16(H16),
 C4(H4), C10(H10), C23(H23), C6(H6), C7(H7), C21(H21)
7.b Fitted hexagon refined as free rotating group:
 N3(C19,N5,C12,N4,C3), C1(C18,C00N,C15,C13,N17), C9(C8,C20,N16,C4,C10),
 N22(C23,C6,C11,C7,C21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W001 W 0.57403(6) 0.77519(7) 0.42007(3) 0.0338(2) Uani 1 1 d D U . . .
W002 W 0.34292(6) 0.77784(7) 0.49452(3) 0.0334(2) Uani 1 1 d . U . . .
W003 W 0.57880(6) 0.78421(7) 0.57631(3) 0.0373(2) Uani 1 1 d D U . . .
W004 W 0.26940(6) 0.50301(8) 0.57517(4) 0.0403(2) Uani 1 1 d . U . . .
W005 W 0.26329(6) 0.49362(8) 0.41856(4) 0.0413(2) Uani 1 1 d D U . . .
W006 W 0.49372(7) 0.49234(8) 0.34322(3) 0.0434(2) Uani 1 1 d D U . . .
P07 P 0.500000 0.500000 0.500000 0.0196(11) Uani 1 2 d S U P . .
O008 O 0.2228(12) 0.4675(15) 0.4976(7) 0.059(3) Uani 1 1 d . U . . .
O009 O 0.6149(11) 0.8235(15) 0.4974(6) 0.053(3) Uani 1 1 d . U . . .
O00A O 0.6901(12) 0.6705(16) 0.4191(7) 0.065(4) Uani 1 1 d . U . . .
O00C O 0.4440(11) 0.8218(16) 0.5533(6) 0.056(3) Uani 1 1 d . U . . .
O00D O 0.2802(12) 0.6666(15) 0.4371(7) 0.060(3) Uani 1 1 d . U . . .
O00E O 0.1617(14) 0.5037(16) 0.6099(8) 0.073(5) Uani 1 1 d . U . . .
O00F O 0.1509(12) 0.4911(15) 0.3796(7) 0.060(4) Uani 1 1 d . U . . .
O00G O 0.4394(11) 0.8178(16) 0.4380(7) 0.057(3) Uani 1 1 d . U . . .
O00H O 0.489(3) 0.659(3) 0.374(3) 0.037(6) Uani 0.23(6) 1 d D U P A 1
O00I O 0.6155(11) 0.9141(13) 0.6135(6) 0.053(3) Uani 1 1 d . U . . .
O00K O 0.4868(14) 0.4897(15) 0.2695(6) 0.062(4) Uani 1 1 d . U . . .
O00L O 0.2687(12) 0.9084(15) 0.4927(7) 0.065(4) Uani 1 1 d . U . . .
O00M O 0.6083(13) 0.9053(15) 0.3818(7) 0.064(4) Uani 1 1 d . U . . .
O00O O 0.511(3) 0.668(3) 0.6265(18) 0.037(6) Uani 0.48(7) 1 d D U P B 1
O00P O 0.7047(17) 0.695(3) 0.5930(17) 0.042(6) Uani 0.53(6) 1 d D U P B 1
O00Q O 0.374(3) 0.551(3) 0.377(2) 0.047(7) Uani 0.33(6) 1 d D U P A 1
O13 O 0.5615(17) 0.555(2) 0.5574(10) 0.031(4) Uani 0.5 1 d . U P B .
O14 O 0.4935(17) 0.643(2) 0.4989(10) 0.031(3) Uani 0.5 1 d . U P B .
O15 O 0.3941(18) 0.551(2) 0.4994(10) 0.033(3) Uani 0.5 1 d . U P B .
O18 O 0.4471(17) 0.450(2) 0.5546(10) 0.030(4) Uani 0.5 1 d . U P B .
N3 N 1.0776(14) 0.794(2) 0.3674(9) 0.107(7) Uani 1 1 d G U . . .
C19 C 1.0983(12) 0.755(2) 0.3108(10) 0.106(7) Uani 1 1 d G U . . .
N5 N 1.0197(17) 0.719(2) 0.2715(7) 0.112(7) Uani 1 1 d G U . . .
C12 C 0.9203(15) 0.722(2) 0.2888(9) 0.109(7) Uani 1 1 d G U . . .
N4 N 0.8995(12) 0.762(2) 0.3454(10) 0.113(7) Uani 1 1 d G U . . .
C3 C 0.9782(17) 0.798(2) 0.3847(7) 0.109(7) Uani 1 1 d G U . . .
C1 C 1.0130(15) 0.725(2) 0.5453(9) 0.107(8) Uani 1 1 d G U . . .
H1 H 1.057230 0.680301 0.570812 0.128 Uiso 1 1 calc R U . . .
C18 C 1.0293(14) 0.728(2) 0.4854(9) 0.099(7) Uani 1 1 d G U . . .
H18 H 1.084447 0.685288 0.470791 0.119 Uiso 1 1 calc R U . . .
C00N C 0.9631(16) 0.795(2) 0.4473(7) 0.083(6) Uani 1 1 d G U . . .
C15 C 0.8806(15) 0.859(2) 0.4691(9) 0.105(7) Uani 1 1 d G U . . .
H15 H 0.836312 0.904231 0.443613 0.125 Uiso 1 1 calc R U . . .
C13 C 0.8643(14) 0.856(2) 0.5290(9) 0.106(8) Uani 1 1 d G U . . .
H13 H 0.809094 0.899246 0.543633 0.127 Uiso 1 1 calc R U . . .
N17 N 0.9305(17) 0.789(2) 0.5671(7) 0.109(7) Uani 1 1 d G U . . .
H17 H 0.920373 0.787432 0.604215 0.131 Uiso 0.5 1 calc R U P . .
C9 C 0.8337(17) 0.700(2) 0.2495(10) 0.102(7) Uani 1 1 d G U . . .
C8 C 0.8472(15) 0.637(3) 0.1965(11) 0.125(9) Uani 1 1 d G U . . .
H8 H 0.911843 0.613343 0.186297 0.149 Uiso 1 1 calc R U . . .
C20 C 0.764(2) 0.610(2) 0.1588(9) 0.125(9) Uani 1 1 d G U . . .
H20 H 0.773132 0.567922 0.123389 0.149 Uiso 1 1 calc R U . . .
N16 N 0.6675(17) 0.646(3) 0.1741(11) 0.143(10) Uani 1 1 d G U . . .
H16 H 0.616045 0.628784 0.150801 0.172 Uiso 1 1 calc R U . . .
C4 C 0.6539(15) 0.708(3) 0.2271(13) 0.156(14) Uani 1 1 d G U . . .
H4 H 0.589296 0.732327 0.237324 0.187 Uiso 1 1 calc R U . . .
C10 C 0.737(2) 0.736(2) 0.2648(10) 0.126(9) Uani 1 1 d G U . . .
H10 H 0.728005 0.777749 0.300233 0.151 Uiso 1 1 calc R U . . .
N22 N 1.3876(12) 0.805(2) 0.2454(9) 0.096(6) Uani 1 1 d G U . . .
C23 C 1.3206(17) 0.723(2) 0.2150(8) 0.102(7) Uani 1 1 d G U . . .
H23 H 1.339415 0.683617 0.180514 0.123 Uiso 1 1 calc R U . . .
C6 C 1.2253(16) 0.700(2) 0.2362(10) 0.115(8) Uani 1 1 d G U . . .
H6 H 1.180465 0.645240 0.215903 0.138 Uiso 1 1 calc R U . . .
C11 C 1.1972(13) 0.759(2) 0.2878(10) 0.096(6) Uani 1 1 d G U . . .
C7 C 1.2642(16) 0.841(2) 0.3182(8) 0.098(7) Uani 1 1 d G U . . .
H7 H 1.245373 0.880201 0.352702 0.118 Uiso 1 1 calc R U . . .
C21 C 1.3595(15) 0.8638(19) 0.2970(9) 0.101(7) Uani 1 1 d G U . . .
H21 H 1.404324 0.918580 0.317314 0.121 Uiso 1 1 calc R U . . .
O00R O 0.3520(18) 0.516(3) 0.3558(12) 0.059(8) Uani 0.67(6) 1 d D U P A 2
O1 O 0.526(2) 0.6686(16) 0.3550(9) 0.049(7) Uani 0.77(6) 1 d D U P A 2
O2 O 0.543(3) 0.695(3) 0.6467(14) 0.041(9) Uani 0.52(7) 1 d D U P B 2
O3 O 0.684(2) 0.663(3) 0.5683(18) 0.038(10) Uani 0.47(6) 1 d D U P B 2
O4 O 0.2805(15) 0.6789(16) 0.5533(7) 0.073(5) Uani 1 1 d . . . . .
O5 O 0.3652(14) 0.5355(16) 0.6372(8) 0.071(5) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W001 O009 1.883(14) . ?
W001 O00A 1.883(16) . ?
W001 O00G 1.897(15) . ?
W001 O00H 1.93(2) . ?
W001 O00M 1.684(14) . ?
W001 O18 2.44(2) 3_666 ?
W001 O1 1.934(15) . ?
W002 O00C 1.900(14) . ?
W002 O00D 1.905(15) . ?
W002 O00G 1.900(16) . ?
W002 O00L 1.676(14) . ?
W002 O14 2.43(2) . ?
W002 O15 2.46(2) . ?
W002 O4 1.906(15) . ?
W003 O009 1.923(14) . ?
W003 O00C 1.875(15) . ?
W003 O00I 1.656(13) . ?
W003 O00O 1.915(19) . ?
W003 O00P 1.926(19) . ?
W003 O13 2.43(2) . ?
W003 O14 2.52(2) . ?
W003 O2 1.931(18) . ?
W003 O3 1.892(19) . ?
W004 O008 1.876(16) . ?
W004 O00A 1.888(16) 3_666 ?
W004 O00E 1.660(16) . ?
W004 O15 2.49(2) . ?
W004 O18 2.48(2) . ?
W004 O4 1.906(16) . ?
W004 O5 1.881(16) . ?
W005 O008 1.920(16) . ?
W005 O00D 1.861(16) . ?
W005 O00F 1.693(14) . ?
W005 O00P 2.03(3) 3_666 ?
W005 O00Q 1.88(2) . ?
W005 O13 2.41(2) 3_666 ?
W005 O00R 1.90(2) . ?
W005 O3 1.80(2) 3_666 ?
W006 O00H 1.88(2) . ?
W006 O00K 1.674(15) . ?
W006 O00O 1.81(2) 3_666 ?
W006 O00Q 1.89(2) . ?
W006 O13 2.46(2) 3_666 ?
W006 O18 2.49(2) 3_666 ?
W006 O00R 1.92(2) . ?
W006 O1 1.900(17) . ?
W006 O2 2.02(3) 3_666 ?
W006 O5 1.918(17) 3_666 ?
P07 O13 1.61(2) 3_666 ?
P07 O13 1.61(2) . ?
P07 O14 1.49(2) . ?
P07 O14 1.49(2) 3_666 ?
P07 O15 1.50(2) 3_666 ?
P07 O15 1.50(2) . ?
P07 O18 1.54(2) . ?
P07 O18 1.54(2) 3_666 ?
O13 O14 1.82(3) . ?
O13 O15 1.82(3) 3_666 ?
O14 O15 1.63(3) . ?
O14 O18 1.77(3) 3_666 ?
O15 O18 1.76(3) . ?
N3 C19 1.3900 . ?
N3 C3 1.3900 . ?
C19 N5 1.3900 . ?
C19 C11 1.43(2) . ?
N5 C12 1.3900 . ?
C12 N4 1.3900 . ?
C12 C9 1.44(2) . ?
N4 C3 1.3900 . ?
C3 C00N 1.45(2) . ?
C1 H1 0.9300 . ?
C1 C18 1.3900 . ?
C1 N17 1.3900 . ?
C18 H18 0.9300 . ?
C18 C00N 1.3900 . ?
C00N C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 N17 1.3900 . ?
N17 H17 0.8600 . ?
C9 C8 1.3900 . ?
C9 C10 1.3900 . ?
C8 H8 0.9300 . ?
C8 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 N16 1.3900 . ?
N16 H16 0.8600 . ?
N16 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C10 1.3900 . ?
C10 H10 0.9300 . ?
N22 C23 1.3900 . ?
N22 C21 1.3900 . ?
C23 H23 0.9300 . ?
C23 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C11 1.3900 . ?
C11 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C21 1.3900 . ?
C21 H21 0.9300 . ?

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
O009 W001 O00A 88.2(7) . . ?
O009 W001 O00G 88.1(6) . . ?
O009 W001 O00H 144(2) . . ?
O009 W001 O18 93.9(7) . 3_666 ?
O009 W001 O1 159.6(8) . . ?
O00A W001 O00G 155.7(7) . . ?
O00A W001 O00H 95.0(11) . . ?
O00A W001 O18 63.1(8) . 3_666 ?
O00A W001 O1 84.1(9) . . ?
O00G W001 O00H 74.4(15) . . ?
O00G W001 O18 93.2(7) . 3_666 ?
O00G W001 O1 91.2(10) . . ?
O00H W001 O18 56.8(19) . 3_666 ?
O00M W001 O009 101.3(7) . . ?
O00M W001 O00A 102.7(8) . . ?
O00M W001 O00G 101.6(8) . . ?
O00M W001 O00H 113(2) . . ?
O00M W001 O18 159.1(8) . 3_666 ?
O00M W001 O1 98.8(9) . . ?
O00C W002 O00D 153.7(7) . . ?
O00C W002 O14 64.1(7) . . ?
O00C W002 O15 91.0(7) . . ?
O00C W002 O4 87.2(7) . . ?
O00D W002 O14 90.3(7) . . ?
O00D W002 O15 63.6(7) . . ?
O00D W002 O4 87.9(7) . . ?
O00G W002 O00C 87.2(7) . . ?
O00G W002 O00D 87.4(7) . . ?
O00G W002 O14 65.2(7) . . ?
O00G W002 O15 92.8(7) . . ?
O00G W002 O4 156.9(8) . . ?
O00L W002 O00C 102.3(8) . . ?
O00L W002 O00D 104.0(8) . . ?
O00L W002 O00G 102.5(8) . . ?
O00L W002 O14 161.0(8) . . ?
O00L W002 O15 160.1(8) . . ?
O00L W002 O4 100.6(9) . . ?
O14 W002 O15 38.9(8) . . ?
O4 W002 O14 92.3(8) . . ?
O4 W002 O15 64.9(8) . . ?
O009 W003 O00P 92.0(11) . . ?
O009 W003 O13 94.0(7) . . ?
O009 W003 O14 66.1(7) . . ?
O009 W003 O2 163.4(13) . . ?
O00C W003 O009 88.3(6) . . ?
O00C W003 O00O 80.3(13) . . ?
O00C W003 O00P 163.0(13) . . ?
O00C W003 O13 94.3(7) . . ?
O00C W003 O14 62.5(7) . . ?
O00C W003 O2 93.6(12) . . ?
O00C W003 O3 143.7(14) . . ?
O00I W003 O009 102.9(7) . . ?
O00I W003 O00C 102.9(7) . . ?
O00I W003 O00O 110.2(14) . . ?
O00I W003 O00P 93.5(14) . . ?
O00I W003 O13 156.1(7) . . ?
O00I W003 O14 160.8(7) . . ?
O00I W003 O2 92.8(15) . . ?
O00I W003 O3 113.2(14) . . ?
O00O W003 O009 146.6(15) . . ?
O00O W003 O00P 90.3(13) . . ?
O00O W003 O13 56.1(12) . . ?
O00O W003 O14 80.8(15) . . ?
O00P W003 O13 68.7(13) . . ?
O00P W003 O14 102.2(14) . . ?
O13 W003 O14 43.0(7) . . ?
O2 W003 O13 69.4(13) . . ?
O2 W003 O14 100.2(15) . . ?
O3 W003 O009 80.5(11) . . ?
O3 W003 O13 52.7(13) . . ?
O3 W003 O14 81.5(15) . . ?
O3 W003 O2 88.4(12) . . ?
O008 W004 O00A 87.5(7) . 3_666 ?
O008 W004 O15 65.7(7) . . ?
O008 W004 O18 92.9(7) . . ?
O008 W004 O4 88.3(7) . . ?
O008 W004 O5 156.8(8) . . ?
O00A W004 O15 92.6(8) 3_666 . ?
O00A W004 O18 62.1(7) 3_666 . ?
O00A W004 O4 156.0(8) 3_666 . ?
O00E W004 O008 101.3(9) . . ?
O00E W004 O00A 102.6(8) . 3_666 ?
O00E W004 O15 159.8(9) . . ?
O00E W004 O18 158.8(8) . . ?
O00E W004 O4 101.4(8) . . ?
O00E W004 O5 101.8(9) . . ?
O18 W004 O15 41.4(7) . . ?
O4 W004 O15 64.2(8) . . ?
O4 W004 O18 94.5(8) . . ?
O5 W004 O00A 86.7(7) . 3_666 ?
O5 W004 O15 92.2(8) . . ?
O5 W004 O18 64.6(8) . . ?
O5 W004 O4 88.0(7) . . ?
O008 W005 O00P 93.0(11) . 3_666 ?
O008 W005 O13 93.8(7) . 3_666 ?
O00D W005 O008 87.7(7) . . ?
O00D W005 O00P 160.5(10) . 3_666 ?
O00D W005 O00Q 73.7(13) . . ?
O00D W005 O13 92.8(7) . 3_666 ?
O00D W005 O00R 88.9(12) . . ?
O00F W005 O008 102.2(8) . . ?
O00F W005 O00D 103.1(7) . . ?
O00F W005 O00P 95.7(11) . 3_666 ?
O00F W005 O00Q 115.4(19) . . ?
O00F W005 O13 157.8(8) . 3_666 ?
O00F W005 O00R 99.6(11) . . ?
O00F W005 O3 113.3(15) . 3_666 ?
O00P W005 O13 67.7(10) 3_666 3_666 ?
O00Q W005 O008 141(2) . . ?
O00Q W005 O00P 93.9(12) . 3_666 ?
O00Q W005 O13 54.2(17) . 3_666 ?
O00R W005 O008 158.2(10) . . ?
O3 W005 O008 80.7(12) 3_666 . ?
O3 W005 O00D 143.3(15) 3_666 . ?
O3 W005 O00R 89.3(12) 3_666 . ?
O00H W006 O00Q 60(2) . . ?
O00H W006 O13 80(2) . 3_666 ?
O00H W006 O18 56.1(19) . 3_666 ?
O00H W006 O2 147(2) . 3_666 ?
O00H W006 O5 96.0(12) . 3_666 ?
O00K W006 O00H 113(2) . . ?
O00K W006 O00O 111.4(15) . 3_666 ?
O00K W006 O00Q 114.0(19) . . ?
O00K W006 O13 155.8(8) . 3_666 ?
O00K W006 O18 159.8(8) . 3_666 ?
O00K W006 O00R 98.3(11) . . ?
O00K W006 O1 99.1(9) . . ?
O00K W006 O2 95.5(12) . 3_666 ?
O00K W006 O5 103.7(8) . 3_666 ?
O00O W006 O00H 135(3) 3_666 . ?
O00O W006 O00Q 95.6(13) 3_666 . ?
O00O W006 O13 56.4(12) 3_666 3_666 ?
O00O W006 O18 83.2(16) 3_666 3_666 ?
O00O W006 O2 19.0(10) 3_666 3_666 ?
O00O W006 O5 79.7(13) 3_666 3_666 ?
O00Q W006 O13 53.1(16) . 3_666 ?
O00Q W006 O18 77(2) . 3_666 ?
O00Q W006 O2 93.2(13) . 3_666 ?
O00Q W006 O5 141(2) . 3_666 ?
O13 W006 O18 44.3(7) 3_666 3_666 ?
O1 W006 O00R 93.9(14) . . ?
O1 W006 O5 84.6(9) . 3_666 ?
O5 W006 O13 94.8(8) 3_666 3_666 ?
O5 W006 O18 64.0(7) 3_666 3_666 ?
O5 W006 O00R 158.0(10) 3_666 . ?
O5 W006 O2 93.5(12) 3_666 3_666 ?
O13 P07 O13 180.0 . 3_666 ?
O14 P07 O13 71.5(12) . . ?
O14 P07 O13 108.5(12) 3_666 . ?
O14 P07 O13 71.5(12) 3_666 3_666 ?
O14 P07 O13 108.5(12) . 3_666 ?
O14 P07 O14 180.0 3_666 . ?
O14 P07 O15 114.1(13) 3_666 . ?
O14 P07 O15 65.9(13) . . ?
O14 P07 O15 65.9(13) 3_666 3_666 ?
O14 P07 O15 114.1(13) . 3_666 ?
O14 P07 O18 108.7(12) . . ?
O14 P07 O18 71.3(12) . 3_666 ?
O14 P07 O18 71.3(12) 3_666 . ?
O14 P07 O18 108.7(12) 3_666 3_666 ?
O15 P07 O13 108.4(12) . . ?
O15 P07 O13 71.6(12) . 3_666 ?
O15 P07 O13 108.4(12) 3_666 3_666 ?
O15 P07 O13 71.6(12) 3_666 . ?
O15 P07 O15 180.0 . 3_666 ?
O15 P07 O18 70.6(12) 3_666 3_666 ?
O15 P07 O18 70.6(12) . . ?
O15 P07 O18 109.4(12) . 3_666 ?
O15 P07 O18 109.4(12) 3_666 . ?
O18 P07 O13 72.4(12) . . ?
O18 P07 O13 107.6(12) 3_666 . ?
O18 P07 O13 72.4(12) 3_666 3_666 ?
O18 P07 O13 107.6(12) . 3_666 ?
O18 P07 O18 180.0(9) . 3_666 ?
W004 O008 W005 139.3(9) . . ?
W001 O009 W003 137.9(8) . . ?
W001 O00A W004 141.5(10) . 3_666 ?
W003 O00C W002 140.7(9) . . ?
W005 O00D W002 142.0(9) . . ?
W001 O00G W002 139.5(9) . . ?
W006 O00H W001 138.9(19) . . ?
W006 O00O W003 146.7(16) 3_666 . ?
W003 O00P W005 129(2) . 3_666 ?
W005 O00Q W006 142.3(19) . . ?
W003 O13 W006 93.7(8) . 3_666 ?
W005 O13 W003 94.9(8) 3_666 . ?
W005 O13 W006 94.2(8) 3_666 3_666 ?
P07 O13 W003 122.2(12) . . ?
P07 O13 W005 123.4(12) . 3_666 ?
P07 O13 W006 120.9(12) . 3_666 ?
P07 O13 O14 51.2(10) . . ?
P07 O13 O15 51.3(10) . 3_666 ?
O14 O13 W003 71.0(11) . . ?
O14 O13 W005 135.2(14) . 3_666 ?
O14 O13 W006 128.1(13) . 3_666 ?
O14 O13 O15 87.2(14) . 3_666 ?
O15 O13 W003 133.7(14) 3_666 . ?
O15 O13 W005 72.1(10) 3_666 3_666 ?
O15 O13 W006 130.5(14) 3_666 3_666 ?
W002 O14 W003 91.8(8) . . ?
P07 O14 W002 128.5(13) . . ?
P07 O14 W003 123.2(12) . . ?
P07 O14 O13 57.3(11) . . ?
P07 O14 O15 57.1(12) . . ?
P07 O14 O18 55.7(11) . 3_666 ?
O13 O14 W002 134.1(14) . . ?
O13 O14 W003 66.0(10) . . ?
O15 O14 W002 71.4(11) . . ?
O15 O14 W003 132.4(14) . . ?
O15 O14 O13 94.0(16) . . ?
O15 O14 O18 93.7(16) . 3_666 ?
O18 O14 W002 132.6(13) 3_666 . ?
O18 O14 W003 127.1(13) 3_666 . ?
O18 O14 O13 90.4(15) 3_666 . ?
W002 O15 W004 92.0(8) . . ?
P07 O15 W002 126.6(13) . . ?
P07 O15 W004 124.9(13) . . ?
P07 O15 O13 57.1(10) . 3_666 ?
P07 O15 O14 56.9(12) . . ?
P07 O15 O18 56.0(11) . . ?
O13 O15 W002 130.5(14) 3_666 . ?
O13 O15 W004 128.0(14) 3_666 . ?
O14 O15 W002 69.7(12) . . ?
O14 O15 W004 133.1(15) . . ?
O14 O15 O13 93.8(16) . 3_666 ?
O14 O15 O18 93.5(16) . . ?
O18 O15 W002 134.9(14) . . ?
O18 O15 W004 68.9(11) . . ?
O18 O15 O13 90.8(15) . 3_666 ?
W001 O18 W004 92.8(8) 3_666 . ?
W001 O18 W006 92.6(7) 3_666 3_666 ?
W004 O18 W006 91.7(7) . 3_666 ?
P07 O18 W001 125.1(12) . 3_666 ?
P07 O18 W004 123.1(12) . . ?
P07 O18 W006 122.5(12) . 3_666 ?
P07 O18 O14 53.0(10) . 3_666 ?
P07 O18 O15 53.5(10) . . ?
O14 O18 W001 72.1(11) 3_666 3_666 ?
O14 O18 W004 134.9(13) 3_666 . ?
O14 O18 W006 130.1(13) 3_666 3_666 ?
O15 O18 W001 134.2(14) . 3_666 ?
O15 O18 W004 69.7(11) . . ?
O15 O18 W006 128.4(14) . 3_666 ?
O15 O18 O14 90.6(15) . 3_666 ?
C19 N3 C3 120.0 . . ?
N3 C19 C11 123.6(18) . . ?
N5 C19 N3 120.0 . . ?
N5 C19 C11 116.2(18) . . ?
C12 N5 C19 120.0 . . ?
N5 C12 N4 120.0 . . ?
N5 C12 C9 123.8(19) . . ?
N4 C12 C9 115.9(19) . . ?
C3 N4 C12 120.0 . . ?
N3 C3 C00N 117.0(17) . . ?
N4 C3 N3 120.0 . . ?
N4 C3 C00N 119.6(17) . . ?
C18 C1 H1 120.0 . . ?
C18 C1 N17 120.0 . . ?
N17 C1 H1 120.0 . . ?
C1 C18 H18 120.0 . . ?
C00N C18 C1 120.0 . . ?
C00N C18 H18 120.0 . . ?
C18 C00N C3 120.7(17) . . ?
C18 C00N C15 120.0 . . ?
C15 C00N C3 119.3(17) . . ?
C00N C15 H15 120.0 . . ?
C00N C15 C13 120.0 . . ?
C13 C15 H15 120.0 . . ?
C15 C13 H13 120.0 . . ?
C15 C13 N17 120.0 . . ?
N17 C13 H13 120.0 . . ?
C1 N17 H17 120.0 . . ?
C13 N17 C1 120.0 . . ?
C13 N17 H17 120.0 . . ?
C8 C9 C12 119(2) . . ?
C8 C9 C10 120.0 . . ?
C10 C9 C12 121(2) . . ?
C9 C8 H8 120.0 . . ?
C20 C8 C9 120.0 . . ?
C20 C8 H8 120.0 . . ?
C8 C20 H20 120.0 . . ?
C8 C20 N16 120.0 . . ?
N16 C20 H20 120.0 . . ?
C20 N16 H16 120.0 . . ?
C4 N16 C20 120.0 . . ?
C4 N16 H16 120.0 . . ?
N16 C4 H4 120.0 . . ?
C10 C4 N16 120.0 . . ?
C10 C4 H4 120.0 . . ?
C9 C10 H10 120.0 . . ?
C4 C10 C9 120.0 . . ?
C4 C10 H10 120.0 . . ?
C23 N22 C21 120.0 . . ?
N22 C23 H23 120.0 . . ?
N22 C23 C6 120.0 . . ?
C6 C23 H23 120.0 . . ?
C23 C6 H6 120.0 . . ?
C11 C6 C23 120.0 . . ?
C11 C6 H6 120.0 . . ?
C6 C11 C19 125.6(18) . . ?
C6 C11 C7 120.0 . . ?
C7 C11 C19 114.0(18) . . ?
C11 C7 H7 120.0 . . ?
C21 C7 C11 120.0 . . ?
C21 C7 H7 120.0 . . ?
N22 C21 H21 120.0 . . ?
C7 C21 N22 120.0 . . ?
C7 C21 H21 120.0 . . ?
W005 O00R W006 137.3(13) . . ?
W006 O1 W001 136.5(11) . . ?
W003 O2 W006 129(2) . 3_666 ?
W005 O3 W003 150.5(17) 3_666 . ?
W004 O4 W002 138.1(11) . . ?
W004 O5 W006 139.4(10) . 3_666 ?

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
W002 O14 O15 W004 -72.8(17) . . . . ?
W002 O14 O15 P07 178.3(11) . . . . ?
W002 O14 O15 O13 132.0(12) . . . 3_666 ?
W002 O14 O15 O18 -137.0(13) . . . . ?
W002 O15 O18 W001 143.8(14) . . . 3_666 ?
W002 O15 O18 W004 70.6(17) . . . . ?
W002 O15 O18 W006 -5(3) . . . 3_666 ?
W002 O15 O18 P07 -110(2) . . . . ?
W002 O15 O18 O14 -150.9(18) . . . 3_666 ?
W003 O13 O14 W002 -67.3(16) . . . . ?
W003 O13 O14 P07 178.6(12) . . . . ?
W003 O13 O14 O15 -135.2(14) . . . . ?
W003 O13 O14 O18 131.1(12) . . . 3_666 ?
W003 O14 O15 W002 74.7(16) . . . . ?
W003 O14 O15 W004 2(3) . . . . ?
W003 O14 O15 P07 -107.0(18) . . . . ?
W003 O14 O15 O13 -153.2(16) . . . 3_666 ?
W003 O14 O15 O18 -62(2) . . . . ?
W004 O15 O18 W001 73.2(16) . . . 3_666 ?
W004 O15 O18 W006 -75.3(14) . . . 3_666 ?
W004 O15 O18 P07 179.3(11) . . . . ?
W004 O15 O18 O14 138.5(13) . . . 3_666 ?
W005 O13 O14 W002 -144.8(14) 3_666 . . . ?
W005 O13 O14 W003 -77.4(17) 3_666 . . . ?
W005 O13 O14 P07 101.2(18) 3_666 . . . ?
W005 O13 O14 O15 147.4(17) 3_666 . . . ?
W005 O13 O14 O18 54(2) 3_666 . . 3_666 ?
W006 O13 O14 W002 12(3) 3_666 . . . ?
W006 O13 O14 W003 79.5(14) 3_666 . . . ?
W006 O13 O14 P07 -101.9(16) 3_666 . . . ?
W006 O13 O14 O15 -56(2) 3_666 . . . ?
W006 O13 O14 O18 -149.4(15) 3_666 . . 3_666 ?
P07 O13 O14 W002 114.1(19) . . . . ?
P07 O13 O14 W003 -178.6(12) . . . . ?
P07 O13 O14 O15 46.2(12) . . . . ?
P07 O13 O14 O18 -47.5(11) . . . 3_666 ?
P07 O14 O15 W002 -178.3(11) . . . . ?
P07 O14 O15 W004 109.0(19) . . . . ?
P07 O14 O15 O13 -46.2(10) . . . 3_666 ?
P07 O14 O15 O18 44.8(11) . . . . ?
P07 O15 O18 W001 -106.1(19) . . . 3_666 ?
P07 O15 O18 W004 -179.3(11) . . . . ?
P07 O15 O18 W006 105.4(16) . . . 3_666 ?
P07 O15 O18 O14 -40.8(11) . . . 3_666 ?
O008 W004 O5 W006 -22(3) . . . 3_666 ?
O008 W005 O00D W002 50.4(15) . . . . ?
O008 W005 O00Q W006 90(6) . . . . ?
O009 W001 O00A W004 103.8(15) . . . 3_666 ?
O009 W001 O00G W002 -54.5(14) . . . . ?
O009 W003 O00C W002 52.7(14) . . . . ?
O009 W003 O3 W005 -142(6) . . . 3_666 ?
O00A W001 O009 W003 -102.9(13) . . . . ?
O00A W001 O00G W002 27(2) . . . . ?
O00A W004 O008 W005 -102.7(14) 3_666 . . . ?
O00A W004 O5 W006 53.5(16) 3_666 . . 3_666 ?
O00C W002 O00G W001 52.9(14) . . . . ?
O00C W003 O3 W005 -68(6) . . . 3_666 ?
O00D W002 O00C W003 26(3) . . . . ?
O00D W002 O00G W001 -101.4(14) . . . . ?
O00D W005 O00Q W006 155(6) . . . . ?
O00E W004 O008 W005 155.0(14) . . . . ?
O00E W004 O5 W006 155.7(15) . . . 3_666 ?
O00F W005 O00D W002 152.3(15) . . . . ?
O00F W005 O00Q W006 -108(5) . . . . ?
O00G W001 O009 W003 53.0(13) . . . . ?
O00G W001 O00A W004 22(3) . . . 3_666 ?
O00G W002 O00C W003 -52.3(15) . . . . ?
O00H W001 O009 W003 -7(2) . . . . ?
O00H W001 O00A W004 -40(3) . . . 3_666 ?
O00H W001 O00G W002 93(3) . . . . ?
O00H W006 O00Q W005 -149(7) . . . . ?
O00I W003 O00C W002 155.5(14) . . . . ?
O00I W003 O3 W005 118(5) . . . 3_666 ?
O00K W006 O00H W001 -116(6) . . . . ?
O00K W006 O00Q W005 108(5) . . . . ?
O00L W002 O00C W003 -154.5(14) . . . . ?
O00L W002 O00G W001 154.9(13) . . . . ?
O00M W001 O009 W003 154.5(13) . . . . ?
O00M W001 O00A W004 -155.1(14) . . . 3_666 ?
O00M W001 O00G W002 -155.6(13) . . . . ?
O00O W003 O00C W002 -95.8(19) . . . . ?
O00O W006 O00H W001 74(7) 3_666 . . . ?
O00O W006 O00Q W005 -9(6) 3_666 . . . ?
O00P W003 O00C W002 -39(4) . . . . ?
O00P W005 O00D W002 -42(4) 3_666 . . . ?
O00P W005 O00Q W006 -10(6) 3_666 . . . ?
O00Q W005 O00D W002 -95(2) . . . . ?
O00Q W006 O00H W001 139(8) . . . . ?
O13 W003 O00C W002 -41.2(15) . . . . ?
O13 W003 O3 W005 -39(5) . . . 3_666 ?
O13 W005 O00D W002 -43.3(16) 3_666 . . . ?
O13 W005 O00Q W006 49(5) 3_666 . . . ?
O13 W006 O00H W001 86(6) 3_666 . . . ?
O13 W006 O00Q W005 -49(5) 3_666 . . . ?
O13 P07 O14 W002 56.9(17) 3_666 . . . ?
O13 P07 O14 W002 -123.1(17) . . . . ?
O13 P07 O14 W003 1.6(13) . . . . ?
O13 P07 O14 W003 -178.4(13) 3_666 . . . ?
O13 P07 O14 O13 180.000(9) 3_666 . . . ?
O13 P07 O14 O15 -120.9(14) . . . . ?
O13 P07 O14 O15 59.1(14) 3_666 . . . ?
O13 P07 O14 O18 116.7(13) . . . 3_666 ?
O13 P07 O14 O18 -63.3(13) 3_666 . . 3_666 ?
O13 P07 O15 W002 -118.9(17) 3_666 . . . ?
O13 P07 O15 W002 61.1(17) . . . . ?
O13 P07 O15 W004 -63.7(17) . . . . ?
O13 P07 O15 W004 116.3(17) 3_666 . . . ?
O13 P07 O15 O13 179.999(6) . . . 3_666 ?
O13 P07 O15 O14 -121.0(14) 3_666 . . . ?
O13 P07 O15 O14 59.0(14) . . . . ?
O13 P07 O15 O18 -62.9(14) . . . . ?
O13 P07 O15 O18 117.1(14) 3_666 . . . ?
O13 P07 O18 W001 -119.7(16) . . . 3_666 ?
O13 P07 O18 W001 60.3(16) 3_666 . . 3_666 ?
O13 P07 O18 W004 118.4(16) . . . . ?
O13 P07 O18 W004 -61.6(16) 3_666 . . . ?
O13 P07 O18 W006 -178.8(12) 3_666 . . 3_666 ?
O13 P07 O18 W006 1.2(12) . . . 3_666 ?
O13 P07 O18 O14 62.7(13) 3_666 . . 3_666 ?
O13 P07 O18 O14 -117.3(13) . . . 3_666 ?
O13 P07 O18 O15 117.6(14) . . . . ?
O13 P07 O18 O15 -62.4(14) 3_666 . . . ?
O13 O14 O15 W002 135.4(13) . . . . ?
O13 O14 O15 W004 63(2) . . . . ?
O13 O14 O15 P07 -46.3(11) . . . . ?
O13 O14 O15 O13 -92.5(15) . . . 3_666 ?
O13 O14 O15 O18 -1.5(16) . . . . ?
O13 O15 O18 W001 -58(2) 3_666 . . 3_666 ?
O13 O15 O18 W004 -130.9(12) 3_666 . . . ?
O13 O15 O18 W006 153.8(15) 3_666 . . 3_666 ?
O13 O15 O18 P07 48.4(11) 3_666 . . . ?
O13 O15 O18 O14 7.6(15) 3_666 . . 3_666 ?
O14 W002 O00C W003 11.4(13) . . . . ?
O14 W002 O00G W001 -9.8(12) . . . . ?
O14 W003 O00C W002 -11.2(13) . . . . ?
O14 W003 O3 W005 -75(5) . . . 3_666 ?
O14 P07 O13 W003 -1.6(13) . . . . ?
O14 P07 O13 W003 178.4(13) 3_666 . . . ?
O14 P07 O13 W005 -124.0(17) . . . 3_666 ?
O14 P07 O13 W005 56.0(17) 3_666 . . 3_666 ?
O14 P07 O13 W006 116.2(16) . . . 3_666 ?
O14 P07 O13 W006 -63.8(16) 3_666 . . 3_666 ?
O14 P07 O13 O14 179.999(10) 3_666 . . . ?
O14 P07 O13 O15 -124.4(14) . . . 3_666 ?
O14 P07 O13 O15 55.6(14) 3_666 . . 3_666 ?
O14 P07 O15 W002 -178.0(13) 3_666 . . . ?
O14 P07 O15 W002 2.0(13) . . . . ?
O14 P07 O15 W004 -122.7(18) . . . . ?
O14 P07 O15 W004 57.3(18) 3_666 . . . ?
O14 P07 O15 O13 121.0(14) . . . 3_666 ?
O14 P07 O15 O13 -59.0(14) 3_666 . . 3_666 ?
O14 P07 O15 O14 180.000(0) 3_666 . . . ?
O14 P07 O15 O18 -121.9(14) . . . . ?
O14 P07 O15 O18 58.1(14) 3_666 . . . ?
O14 P07 O18 W001 -2.4(13) 3_666 . . 3_666 ?
O14 P07 O18 W001 177.6(13) . . . 3_666 ?
O14 P07 O18 W004 -124.3(16) 3_666 . . . ?
O14 P07 O18 W004 55.7(16) . . . . ?
O14 P07 O18 W006 -61.5(16) . . . 3_666 ?
O14 P07 O18 W006 118.5(16) 3_666 . . 3_666 ?
O14 P07 O18 O14 180.002(9) . . . 3_666 ?
O14 P07 O18 O15 -125.1(14) 3_666 . . . ?
O14 P07 O18 O15 54.9(14) . . . . ?
O14 O15 O18 W001 -151.5(17) . . . 3_666 ?
O14 O15 O18 W004 135.3(14) . . . . ?
O14 O15 O18 W006 60(2) . . . 3_666 ?
O14 O15 O18 P07 -45.4(11) . . . . ?
O14 O15 O18 O14 -86.2(16) . . . 3_666 ?
O15 W002 O00C W003 40.5(15) . . . . ?
O15 W002 O00G W001 -37.9(14) . . . . ?
O15 W004 O008 W005 -8.7(13) . . . . ?
O15 W004 O5 W006 -38.9(16) . . . 3_666 ?
O15 P07 O13 W003 122.8(17) 3_666 . . . ?
O15 P07 O13 W003 -57.2(17) . . . . ?
O15 P07 O13 W005 0.3(14) 3_666 . . 3_666 ?
O15 P07 O13 W005 -179.7(14) . . . 3_666 ?
O15 P07 O13 W006 60.6(16) . . . 3_666 ?
O15 P07 O13 W006 -119.4(16) 3_666 . . 3_666 ?
O15 P07 O13 O14 124.4(14) 3_666 . . . ?
O15 P07 O13 O14 -55.6(14) . . . . ?
O15 P07 O13 O15 180.000(8) . . . 3_666 ?
O15 P07 O14 W002 -2.1(13) . . . . ?
O15 P07 O14 W002 177.9(13) 3_666 . . . ?
O15 P07 O14 W003 122.5(17) . . . . ?
O15 P07 O14 W003 -57.5(17) 3_666 . . . ?
O15 P07 O14 O13 120.9(14) . . . . ?
O15 P07 O14 O13 -59.1(14) 3_666 . . . ?
O15 P07 O14 O15 180.000(1) 3_666 . . . ?
O15 P07 O14 O18 57.7(14) 3_666 . . 3_666 ?
O15 P07 O14 O18 -122.3(14) . . . 3_666 ?
O15 P07 O18 W001 -57.3(17) 3_666 . . 3_666 ?
O15 P07 O18 W001 122.7(17) . . . 3_666 ?
O15 P07 O18 W004 -179.2(13) 3_666 . . . ?
O15 P07 O18 W004 0.8(13) . . . . ?
O15 P07 O18 W006 -116.4(16) . . . 3_666 ?
O15 P07 O18 W006 63.6(16) 3_666 . . 3_666 ?
O15 P07 O18 O14 125.1(14) . . . 3_666 ?
O15 P07 O18 O14 -54.9(14) 3_666 . . 3_666 ?
O15 P07 O18 O15 180.000(9) 3_666 . . . ?
O15 O13 O14 W002 154.2(17) 3_666 . . . ?
O15 O13 O14 W003 -138.4(13) 3_666 . . . ?
O15 O13 O14 P07 40.2(10) 3_666 . . . ?
O15 O13 O14 O15 86.4(16) 3_666 . . . ?
O15 O13 O14 O18 -7.4(15) 3_666 . . 3_666 ?
O18 W001 O009 W003 -40.0(13) 3_666 . . . ?
O18 W001 O00A W004 8.5(13) 3_666 . . 3_666 ?
O18 W001 O00G W002 39.3(14) 3_666 . . . ?
O18 W004 O008 W005 -40.8(15) . . . . ?
O18 W004 O5 W006 -7.1(14) . . . 3_666 ?
O18 W006 O00H W001 45(5) 3_666 . . . ?
O18 W006 O00Q W005 -90(6) 3_666 . . . ?
O18 P07 O13 W003 -119.0(16) . . . . ?
O18 P07 O13 W003 61.0(16) 3_666 . . . ?
O18 P07 O13 W005 118.6(16) . . . 3_666 ?
O18 P07 O13 W005 -61.4(16) 3_666 . . 3_666 ?
O18 P07 O13 W006 178.8(12) 3_666 . . 3_666 ?
O18 P07 O13 W006 -1.2(12) . . . 3_666 ?
O18 P07 O13 O14 62.6(14) 3_666 . . . ?
O18 P07 O13 O14 -117.4(14) . . . . ?
O18 P07 O13 O15 118.2(14) . . . 3_666 ?
O18 P07 O13 O15 -61.8(14) 3_666 . . 3_666 ?
O18 P07 O14 W002 -59.8(17) . . . . ?
O18 P07 O14 W002 120.2(17) 3_666 . . . ?
O18 P07 O14 W003 64.8(16) . . . . ?
O18 P07 O14 W003 -115.2(16) 3_666 . . . ?
O18 P07 O14 O13 63.3(13) . . . . ?
O18 P07 O14 O13 -116.7(13) 3_666 . . . ?
O18 P07 O14 O15 122.3(14) 3_666 . . . ?
O18 P07 O14 O15 -57.7(14) . . . . ?
O18 P07 O14 O18 180.001(8) . . . 3_666 ?
O18 P07 O15 W002 124.0(18) . . . . ?
O18 P07 O15 W002 -56.0(18) 3_666 . . . ?
O18 P07 O15 W004 179.2(13) 3_666 . . . ?
O18 P07 O15 W004 -0.8(13) . . . . ?
O18 P07 O15 O13 62.9(14) 3_666 . . 3_666 ?
O18 P07 O15 O13 -117.1(14) . . . 3_666 ?
O18 P07 O15 O14 -58.1(14) 3_666 . . . ?
O18 P07 O15 O14 121.9(14) . . . . ?
O18 P07 O15 O18 180.000(9) 3_666 . . . ?
O18 O14 O15 W002 -133.9(12) 3_666 . . . ?
O18 O14 O15 W004 153.3(16) 3_666 . . . ?
O18 O14 O15 P07 44.4(11) 3_666 . . . ?
O18 O14 O15 O13 -1.8(15) 3_666 . . 3_666 ?
O18 O14 O15 O18 89.1(15) 3_666 . . . ?
N3 C19 N5 C12 0.0 . . . . ?
N3 C19 C11 C6 167.6(13) . . . . ?
N3 C19 C11 C7 -19(2) . . . . ?
N3 C3 C00N C18 -33(2) . . . . ?
N3 C3 C00N C15 148.0(14) . . . . ?
C19 N3 C3 N4 0.0 . . . . ?
C19 N3 C3 C00N 159(2) . . . . ?
C19 N5 C12 N4 0.0 . . . . ?
C19 N5 C12 C9 173(2) . . . . ?
C19 C11 C7 C21 -173(2) . . . . ?
N5 C19 C11 C6 -18(2) . . . . ?
N5 C19 C11 C7 155.5(13) . . . . ?
N5 C12 N4 C3 0.0 . . . . ?
N5 C12 C9 C8 19(3) . . . . ?
N5 C12 C9 C10 -163.5(15) . . . . ?
C12 N4 C3 N3 0.0 . . . . ?
C12 N4 C3 C00N -159(2) . . . . ?
C12 C9 C8 C20 177(2) . . . . ?
C12 C9 C10 C4 -177(2) . . . . ?
N4 C12 C9 C8 -167.6(14) . . . . ?
N4 C12 C9 C10 10(3) . . . . ?
N4 C3 C00N C18 126.2(16) . . . . ?
N4 C3 C00N C15 -53(2) . . . . ?
C3 N3 C19 N5 0.0 . . . . ?
C3 N3 C19 C11 175(2) . . . . ?
C3 C00N C15 C13 179(2) . . . . ?
C1 C18 C00N C3 -179(2) . . . . ?
C1 C18 C00N C15 0.0 . . . . ?
C18 C1 N17 C13 0.0 . . . . ?
C18 C00N C15 C13 0.0 . . . . ?
C00N C15 C13 N17 0.0 . . . . ?
C15 C13 N17 C1 0.0 . . . . ?
N17 C1 C18 C00N 0.0 . . . . ?
C9 C12 N4 C3 -174(2) . . . . ?
C9 C8 C20 N16 0.0 . . . . ?
C8 C9 C10 C4 0.0 . . . . ?
C8 C20 N16 C4 0.0 . . . . ?
C20 N16 C4 C10 0.0 . . . . ?
N16 C4 C10 C9 0.0 . . . . ?
C10 C9 C8 C20 0.0 . . . . ?
N22 C23 C6 C11 0.0 . . . . ?
C23 N22 C21 C7 0.0 . . . . ?
C23 C6 C11 C19 173(2) . . . . ?
C23 C6 C11 C7 0.0 . . . . ?
C6 C11 C7 C21 0.0 . . . . ?
C11 C19 N5 C12 -175(2) . . . . ?
C11 C7 C21 N22 0.0 . . . . ?
C21 N22 C23 C6 0.0 . . . . ?
O00R W005 O00D W002 -108.1(16) . . . . ?
O1 W001 O009 W003 -35(3) . . . . ?
O1 W001 O00A W004 -57.3(16) . . . 3_666 ?
O1 W001 O00G W002 105.1(14) . . . . ?
O2 W003 O00C W002 -110.8(18) . . . . ?
O2 W003 O3 W005 26(6) . . . 3_666 ?
O3 W003 O00C W002 -19(3) . . . . ?
O3 W005 O00D W002 -21(3) 3_666 . . . ?
O4 W002 O00C W003 105.3(15) . . . . ?
O4 W002 O00G W001 -23(3) . . . . ?
O4 W004 O008 W005 53.6(15) . . . . ?
O4 W004 O5 W006 -103.0(16) . . . 3_666 ?
O5 W004 O008 W005 -27(3) . . . . ?
O5 W006 O00H W001 -8(7) 3_666 . . . ?
O5 W006 O00Q W005 -89(6) 3_666 . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
