# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo4l4pph4
_database_code_depnum_ccdc_archive 'CCDC 2003523'
loop_
_audit_author_name
_audit_author_address
'Brendan Abrahams'
;University of Melbourne
Australia
;
_audit_update_record             
;
2020-06-21 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_mo4l4pph4           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Crystals of this compound are very weakly diffracting and 
for this reason data were collected using synchrotron radiation. 
Even though synchrotron radiation was used, the diffraction did not
extend very far in 2 theta.
;
_vrf_PLAT029_mo4l4pph4           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.940 Why?  
RESPONSE: Missing data is associated with restrictions arising from 
the geometry of the goniometer used on the synchrotron beamline.
;
_vrf_PLAT090_mo4l4pph4           
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.85 Note  
RESPONSE: Crystals of this compound are very weakly diffracting resulting 
in a paucity of data.
;
_vrf_PLAT342_mo4l4pph4           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02214 Ang.  
RESPONSE: ...
;
_vrf_PLAT911_mo4l4pph4           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.561        335 Report
RESPONSE: Low bond precision reflects the absence of good quality 
high angle data resulting from the poorly diffracting nature of the 
crystals.
;
# end Validation Reply Form
_audit_creation_date             2020-06-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a32 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            (PPh4)4[(MoO2)4(9HL)4].4MeOH.3H2O
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C52 H20 Mo4 O28, 4(C24 H20 P), 4(C H4 O), 3(H2 O)'
_chemical_formula_sum            'C152 H122 Mo4 O35 P4'
_chemical_formula_weight         3016.13
_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'
Mo Mo -1.6832 0.6857 '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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   30.160(4)
_cell_length_b                   30.160(4)
_cell_length_c                   14.716(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13386(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1201
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      0.4
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   None
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             6168
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1490
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            120107
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        23.512
_diffrn_reflns_theta_max         23.512
_diffrn_reflns_theta_min         0.955
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7109
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    0.926
_reflns_Friedel_fraction_max     0.926
_reflns_number_gt                7337
_reflns_number_total             9268
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 2634 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         9268
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0745
_refine_ls_restrained_S_all      1.051
_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)+(0.0352P)²+75.6144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1694
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C69A, C70A, C71A, C74A, C72A, C73A, C69B, C70B, C72B, C71B, C74B, C73B, C63A,
 C68A, C67A, C66A, C65A, C64A, C63B, C67B, C68B, C65B, C64B, C66B, C45, C46,
 C47, C48, C49, C50
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Others
 Fixed Sof: C63A(0.5) C64A(0.5) H64A(0.5) C65A(0.5) H65A(0.5) C66A(0.5)
 H66A(0.5) C67A(0.5) H67A(0.5) C68A(0.5) H68A(0.5) C65B(0.5) H65B(0.5)
 C64B(0.5) H64B(0.5) C66B(0.5) H66B(0.5) C63B(0.5) C67B(0.5) H67B(0.5)
 C68B(0.5) H68B(0.5) C69A(0.5) C73A(0.5) H73A(0.5) C72A(0.5) H72A(0.5)
 C74A(0.5) H74A(0.5) C71A(0.5) H71A(0.5) C70A(0.5) H70A(0.5) C70B(0.5)
 H70B(0.5) C69B(0.5) C73B(0.5) H73B(0.5) C74B(0.5) H74B(0.5) C71B(0.5)
 H71B(0.5) C72B(0.5) H72B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C10(H10), C11(H11), C16(H16), C17(H17), C20(H20),
 C23(H23), C24(H24), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
  C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42),
 C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52),
  C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60),
 C61(H61), C62(H62), C64A(H64A), C65A(H65A), C66A(H66A), C67A(H67A), C68A(H68A),
  C65B(H65B), C64B(H64B), C66B(H66B), C67B(H67B), C68B(H68B), C73A(H73A),
 C72A(H72A), C74A(H74A), C71A(H71A), C70A(H70A), C70B(H70B), C73B(H73B),
 C74B(H74B), C71B(H71B), C72B(H72B)
4.b Fitted hexagon refined as free rotating group:
 C63A(C64A,C65A,C66A,C67A,C68A), C65B(C64B,C66B,C63B,C67B,C68B), C69A(C73A,
 C72A,C74A,C71A,C70A), C70B(C69B,C73B,C74B,C71B,C72B)
;
_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
C1 C 0.7566(5) 0.1455(5) 0.3359(8) 0.058(4) Uani 1 1 d . . . . .
C2 C 0.7470(5) 0.1658(5) 0.2493(9) 0.060(4) Uani 1 1 d . . . . .
C3 C 0.7245(5) 0.1390(5) 0.3986(10) 0.057(4) Uani 1 1 d . . . . .
H3 H 0.731560 0.125506 0.455157 0.068 Uiso 1 1 calc R U . . .
C4 C 0.7038(5) 0.1795(6) 0.2310(11) 0.070(5) Uani 1 1 d . . . . .
H4 H 0.696845 0.193375 0.174901 0.084 Uiso 1 1 calc R U . . .
C5 C 0.6808(5) 0.1520(5) 0.3803(10) 0.057(4) Uani 1 1 d . . . . .
C6 C 0.6717(5) 0.1727(5) 0.2946(11) 0.062(4) Uani 1 1 d . . . . .
C7 C 0.6453(5) 0.1471(5) 0.4419(10) 0.056(4) Uani 1 1 d . . . . .
H7 H 0.650757 0.134362 0.499879 0.068 Uiso 1 1 calc R U . . .
C8 C 0.6019(5) 0.1605(5) 0.4190(8) 0.050(3) Uani 1 1 d . . . . .
C9 C 0.5956(5) 0.1793(5) 0.3326(9) 0.056(4) Uani 1 1 d . . . . .
C10 C 0.5645(5) 0.1551(5) 0.4749(10) 0.059(4) Uani 1 1 d . . . . .
H10 H 0.567456 0.141536 0.532865 0.071 Uiso 1 1 calc R U . . .
C11 C 0.5539(5) 0.1946(6) 0.3002(10) 0.072(5) Uani 1 1 d . . . . .
H11 H 0.550552 0.207696 0.241919 0.086 Uiso 1 1 calc R U . . .
C12 C 0.5241(5) 0.1693(5) 0.4461(9) 0.057(4) Uani 1 1 d . . . . .
C13 C 0.5183(5) 0.1891(6) 0.3596(9) 0.063(4) Uani 1 1 d . . . . .
C14 C 0.4002(5) 0.2774(6) 0.3774(10) 0.061(4) Uani 1 1 d . . . . .
C15 C 0.4378(5) 0.2894(5) 0.4408(11) 0.064(4) Uani 1 1 d . . . . .
C16 C 0.3807(5) 0.3097(5) 0.3308(10) 0.059(4) Uani 1 1 d . . . . .
H16 H 0.357646 0.302462 0.289274 0.071 Uiso 1 1 calc R U . . .
C17 C 0.4494(5) 0.3334(5) 0.4552(10) 0.064(4) Uani 1 1 d . . . . .
H17 H 0.470500 0.341553 0.500043 0.076 Uiso 1 1 calc R U . . .
C18 C 0.3931(5) 0.3535(5) 0.3413(9) 0.061(4) Uani 1 1 d . . . . .
C19 C 0.4288(6) 0.3647(5) 0.4016(10) 0.066(4) Uani 1 1 d . . . . .
C20 C 0.3731(5) 0.3895(5) 0.2953(10) 0.062(4) Uani 1 1 d . . . . .
H20 H 0.350141 0.383227 0.253014 0.075 Uiso 1 1 calc R U . . .
C21 C 0.3849(5) 0.4330(5) 0.3079(11) 0.064(4) Uani 1 1 d . . . . .
C22 C 0.4216(6) 0.4417(5) 0.3687(10) 0.066(4) Uani 1 1 d . . . . .
C23 C 0.3642(5) 0.4691(5) 0.2658(11) 0.064(4) Uani 1 1 d . . . . .
H23 H 0.339811 0.463983 0.226320 0.077 Uiso 1 1 calc R U . . .
C24 C 0.4380(5) 0.4831(5) 0.3836(10) 0.064(4) Uani 1 1 d . . . . .
H24 H 0.462106 0.488199 0.423898 0.076 Uiso 1 1 calc R U . . .
C25 C 0.3779(5) 0.5107(5) 0.2797(11) 0.064(4) Uani 1 1 d . . . . .
C26 C 0.4171(5) 0.5186(6) 0.3354(11) 0.066(4) Uani 1 1 d . . . . .
C27 C 0.5005(5) 0.1077(5) -0.1748(9) 0.059(4) Uani 1 1 d . . . . .
C28 C 0.4896(6) 0.0941(6) -0.2613(14) 0.093(6) Uani 1 1 d . . . . .
H28 H 0.461370 0.101493 -0.285857 0.112 Uiso 1 1 calc R U . . .
C29 C 0.5200(6) 0.0694(7) -0.3136(14) 0.093(6) Uani 1 1 d . . . . .
H29 H 0.511278 0.058354 -0.371350 0.112 Uiso 1 1 calc R U . . .
C30 C 0.5604(5) 0.0616(6) -0.2830(11) 0.073(5) Uani 1 1 d . . . . .
H30 H 0.580671 0.045387 -0.319708 0.088 Uiso 1 1 calc R U . . .
C31 C 0.5736(7) 0.0764(6) -0.1992(11) 0.085(5) Uani 1 1 d . . . . .
H31 H 0.602872 0.070669 -0.178188 0.102 Uiso 1 1 calc R U . . .
C32 C 0.5444(6) 0.0995(6) -0.1460(11) 0.072(5) Uani 1 1 d . . . . .
H32 H 0.553817 0.110237 -0.088440 0.087 Uiso 1 1 calc R U . . .
C33 C 0.4780(5) 0.1956(5) -0.1076(11) 0.065(4) Uani 1 1 d . . . . .
C34 C 0.4468(6) 0.2271(6) -0.0745(10) 0.072(5) Uani 1 1 d . . . . .
H34 H 0.417468 0.218183 -0.059759 0.086 Uiso 1 1 calc R U . . .
C35 C 0.4595(8) 0.2709(6) -0.0641(12) 0.087(6) Uani 1 1 d . . . . .
H35 H 0.438899 0.291966 -0.041475 0.104 Uiso 1 1 calc R U . . .
C36 C 0.5013(7) 0.2838(6) -0.0860(13) 0.089(6) Uani 1 1 d . . . . .
H36 H 0.509513 0.313988 -0.077827 0.107 Uiso 1 1 calc R U . . .
C37 C 0.5332(7) 0.2532(7) -0.1210(14) 0.097(6) Uani 1 1 d . . . . .
H37 H 0.562028 0.262752 -0.138084 0.116 Uiso 1 1 calc R U . . .
C38 C 0.5207(6) 0.2088(6) -0.1292(13) 0.086(6) Uani 1 1 d . . . . .
H38 H 0.541672 0.187471 -0.149734 0.104 Uiso 1 1 calc R U . . .
C39 C 0.4092(5) 0.1327(5) -0.1553(10) 0.062(4) Uani 1 1 d . . . . .
C40 C 0.3955(5) 0.1585(5) -0.2293(9) 0.065(4) Uani 1 1 d . . . . .
H40 H 0.414594 0.181142 -0.251395 0.077 Uiso 1 1 calc R U . . .
C41 C 0.3552(6) 0.1521(6) -0.2707(12) 0.079(5) Uani 1 1 d . . . . .
H41 H 0.346410 0.171155 -0.318798 0.095 Uiso 1 1 calc R U . . .
C42 C 0.3276(5) 0.1191(6) -0.2443(12) 0.075(5) Uani 1 1 d . . . . .
H42 H 0.299912 0.115026 -0.273801 0.090 Uiso 1 1 calc R U . . .
C43 C 0.3401(7) 0.0912(6) -0.1743(13) 0.088(6) Uani 1 1 d . . . . .
H43 H 0.321101 0.067755 -0.156118 0.105 Uiso 1 1 calc R U . . .
C44 C 0.3808(6) 0.0975(6) -0.1299(12) 0.078(5) Uani 1 1 d . . . . .
H44 H 0.389311 0.077962 -0.082374 0.093 Uiso 1 1 calc R U . . .
C45 C 0.4641(5) 0.1164(5) 0.0047(10) 0.063(4) Uani 1 1 d . . . . .
C46 C 0.4661(6) 0.0707(6) 0.0171(11) 0.084(5) Uani 1 1 d . . . . .
H46 H 0.468319 0.051802 -0.034278 0.101 Uiso 1 1 calc R U . . .
C47 C 0.4648(7) 0.0530(7) 0.1009(12) 0.090(5) Uani 1 1 d . . . . .
H47 H 0.464770 0.021709 0.107636 0.108 Uiso 1 1 calc R U . . .
C48 C 0.4634(6) 0.0801(7) 0.1788(11) 0.083(5) Uani 1 1 d . . . . .
H48 H 0.463662 0.066997 0.237527 0.100 Uiso 1 1 calc R U . . .
C49 C 0.4616(5) 0.1260(6) 0.1698(10) 0.073(4) Uani 1 1 d . . . . .
H49 H 0.459380 0.144506 0.221787 0.087 Uiso 1 1 calc R U . . .
C50 C 0.4632(5) 0.1444(6) 0.0808(9) 0.065(4) Uani 1 1 d . . . . .
H50 H 0.463569 0.175702 0.072955 0.079 Uiso 1 1 calc R U . . .
C51 C 0.2811(5) 0.2596(5) 0.5917(10) 0.056(4) Uani 1 1 d . . . . .
C52 C 0.3259(5) 0.2658(5) 0.5744(10) 0.066(4) Uani 1 1 d . . . . .
H52 H 0.336790 0.267112 0.513883 0.079 Uiso 1 1 calc R U . . .
C53 C 0.3553(6) 0.2701(5) 0.6501(10) 0.067(4) Uani 1 1 d . . . . .
H53 H 0.386092 0.273972 0.639568 0.080 Uiso 1 1 calc R U . . .
C54 C 0.3397(6) 0.2687(5) 0.7377(12) 0.071(4) Uani 1 1 d . . . . .
H54 H 0.359505 0.271670 0.787658 0.085 Uiso 1 1 calc R U . . .
C55 C 0.2945(6) 0.2630(5) 0.7520(12) 0.071(5) Uani 1 1 d . . . . .
H55 H 0.283493 0.262904 0.812519 0.086 Uiso 1 1 calc R U . . .
C56 C 0.2643(6) 0.2574(5) 0.6795(10) 0.065(4) Uani 1 1 d . . . . .
H56 H 0.233641 0.252229 0.690319 0.078 Uiso 1 1 calc R U . . .
C57 C 0.2548(5) 0.1891(5) 0.4712(11) 0.064(4) Uani 1 1 d . . . . .
C58 C 0.2962(5) 0.1694(5) 0.4817(13) 0.075(5) Uani 1 1 d . . . . .
H58 H 0.319413 0.186314 0.508460 0.090 Uiso 1 1 calc R U . . .
C59 C 0.3051(6) 0.1268(6) 0.4551(13) 0.079(5) Uani 1 1 d . . . . .
H59 H 0.333897 0.114594 0.463253 0.095 Uiso 1 1 calc R U . . .
C60 C 0.2722(7) 0.1021(7) 0.4170(15) 0.101(7) Uani 1 1 d . . . . .
H60 H 0.278211 0.072622 0.397691 0.122 Uiso 1 1 calc R U . . .
C61 C 0.2304(6) 0.1194(7) 0.4061(15) 0.097(7) Uani 1 1 d . . . . .
H61 H 0.207065 0.101594 0.382821 0.117 Uiso 1 1 calc R U . . .
C62 C 0.2229(6) 0.1632(6) 0.4296(14) 0.090(6) Uani 1 1 d . . . . .
H62 H 0.194773 0.175975 0.416638 0.108 Uiso 1 1 calc R U . . .
C63A C 0.5418(7) 0.4071(8) 0.1585(14) 0.097(13) Uani 0.5 1 d G . P A 2
C64A C 0.4990(8) 0.4001(9) 0.1906(11) 0.076(9) Uani 0.5 1 d G . P A 2
H64A H 0.493476 0.399331 0.254113 0.092 Uiso 0.5 1 calc R U P A 2
C65A C 0.4643(6) 0.3941(8) 0.1297(15) 0.084(11) Uani 0.5 1 d G . P A 2
H65A H 0.435040 0.389297 0.151556 0.101 Uiso 0.5 1 calc R U P A 2
C66A C 0.4723(6) 0.3951(7) 0.0367(14) 0.070(7) Uani 0.5 1 d G . P A 2
H66A H 0.448624 0.391076 -0.004956 0.084 Uiso 0.5 1 calc R U P A 2
C67A C 0.5151(7) 0.4022(7) 0.0046(11) 0.069(7) Uani 0.5 1 d G . P A 2
H67A H 0.520644 0.402888 -0.058911 0.083 Uiso 0.5 1 calc R U P A 2
C68A C 0.5498(5) 0.4081(7) 0.0656(16) 0.065(7) Uani 0.5 1 d G . P A 2
H68A H 0.579082 0.412921 0.043646 0.078 Uiso 0.5 1 calc R U P A 2
C65B C 0.4487(6) 0.4195(9) 0.1223(18) 0.112(16) Uani 0.5 1 d G . P A 1
H65B H 0.420871 0.420653 0.092191 0.134 Uiso 0.5 1 calc R U P A 1
C64B C 0.4680(7) 0.4581(7) 0.1552(17) 0.083(9) Uani 0.5 1 d G . P A 1
H64B H 0.453312 0.485745 0.147571 0.100 Uiso 0.5 1 calc R U P A 1
C66B C 0.5087(7) 0.4564(7) 0.1992(15) 0.070(8) Uani 0.5 1 d G . P A 1
H66B H 0.521895 0.482795 0.221670 0.084 Uiso 0.5 1 calc R U P A 1
C63B C 0.5302(6) 0.4159(8) 0.2103(16) 0.074(9) Uani 0.5 1 d G . P A 1
C67B C 0.5109(8) 0.3773(7) 0.177(2) 0.108(16) Uani 0.5 1 d G . P A 1
H67B H 0.525599 0.349659 0.185009 0.130 Uiso 0.5 1 calc R U P A 1
C68B C 0.4702(8) 0.3790(8) 0.133(2) 0.13(2) Uani 0.5 1 d G . P A 1
H68B H 0.457015 0.352609 0.110910 0.153 Uiso 0.5 1 calc R U P A 1
C69A C 0.5938(10) 0.3629(7) 0.3119(19) 0.094(11) Uani 0.5 1 d G . P A -2
C73A C 0.5612(8) 0.3462(8) 0.369(2) 0.115(13) Uani 0.5 1 d G . P A -2
H73A H 0.534136 0.361823 0.377077 0.138 Uiso 0.5 1 calc R U P A -2
C72A C 0.5683(9) 0.3066(9) 0.415(2) 0.110(13) Uani 0.5 1 d G . P A -2
H72A H 0.546027 0.295129 0.454579 0.132 Uiso 0.5 1 calc R U P A -2
C74A C 0.6079(10) 0.2837(7) 0.404(2) 0.132(16) Uani 0.5 1 d G . P A -2
H74A H 0.612725 0.256606 0.435474 0.158 Uiso 0.5 1 calc R U P A -2
C71A C 0.6405(8) 0.3004(8) 0.347(2) 0.120(13) Uani 0.5 1 d G . P A -2
H71A H 0.667534 0.284778 0.338867 0.144 Uiso 0.5 1 calc R U P A -2
C70A C 0.6334(9) 0.3400(9) 0.3006(18) 0.107(11) Uani 0.5 1 d G . P A -2
H70A H 0.655644 0.351473 0.261365 0.129 Uiso 0.5 1 calc R U P A -2
C70B C 0.5651(10) 0.3317(8) 0.3062(12) 0.101(13) Uani 0.5 1 d G . P A 1
H70B H 0.561929 0.323291 0.244301 0.121 Uiso 0.5 1 calc R U P A 1
C69B C 0.5770(8) 0.3748(7) 0.3284(12) 0.064(8) Uani 0.5 1 d G . P A 1
C73B C 0.5817(8) 0.3871(6) 0.4189(14) 0.077(8) Uani 0.5 1 d G . P A 1
H73B H 0.589881 0.416592 0.434056 0.092 Uiso 0.5 1 calc R U P A 1
C74B C 0.5745(9) 0.3561(8) 0.4873(10) 0.093(10) Uani 0.5 1 d G . P A 1
H74B H 0.577739 0.364478 0.549198 0.111 Uiso 0.5 1 calc R U P A 1
C71B C 0.5626(9) 0.3129(8) 0.4651(15) 0.104(13) Uani 0.5 1 d G . P A 1
H71B H 0.557692 0.291771 0.511892 0.124 Uiso 0.5 1 calc R U P A 1
C72B C 0.5579(10) 0.3007(6) 0.3746(18) 0.126(19) Uani 0.5 1 d G . P A 1
H72B H 0.549787 0.271176 0.359444 0.152 Uiso 0.5 1 calc R U P A 1
O1 O 0.8862(3) 0.1502(4) 0.3274(8) 0.077(3) Uani 1 1 d . . . . .
O2 O 0.8008(4) 0.1343(3) 0.3435(6) 0.063(3) Uani 1 1 d . . . . .
O3 O 0.7787(4) 0.1718(4) 0.1935(7) 0.074(3) Uani 1 1 d . . . . .
O4 O 0.6302(3) 0.1862(4) 0.2740(6) 0.066(3) Uani 1 1 d . . . . .
O5 O 0.4863(3) 0.1661(3) 0.4965(7) 0.064(3) Uani 1 1 d . . . . .
O6 O 0.4786(4) 0.2025(4) 0.3380(6) 0.070(3) Uani 1 1 d . . . . .
O7 O 0.4074(3) 0.1483(3) 0.3806(7) 0.065(3) Uani 1 1 d . . . . .
O8 O 0.4051(3) 0.1844(3) 0.5473(7) 0.074(3) Uani 1 1 d . . . . .
O9 O 0.3923(3) 0.2333(4) 0.3757(6) 0.062(3) Uani 1 1 d . . . . .
O10 O 0.4555(3) 0.2560(4) 0.4856(8) 0.073(3) Uani 1 1 d . . . . .
O11 O 0.4416(4) 0.4081(3) 0.4134(7) 0.070(3) Uani 1 1 d . . . . .
O12 O 0.4299(4) 0.5595(4) 0.3433(7) 0.076(3) Uani 1 1 d . . . . .
O13 O 0.3615(3) 0.5478(3) 0.2423(9) 0.079(3) Uani 1 1 d . . . . .
O14 O 0.3667(4) 0.6240(4) 0.1591(8) 0.085(3) Uani 1 1 d . . . . .
P1 P 0.46261(15) 0.13832(14) -0.1093(3) 0.0621(11) Uani 1 1 d . . . . .
P2 P 0.24562(14) 0.24562(14) 0.500000 0.0623(15) Uani 1 2 d S T P . .
P3 P 0.58443(17) 0.41557(17) 0.250000 0.088(2) Uani 1 2 d S T P . .
Mo1 Mo 0.84374(5) 0.15626(5) 0.250000 0.0649(5) Uani 1 2 d S T P . .
Mo2 Mo 0.42921(5) 0.19067(5) 0.44426(9) 0.0625(4) Uani 1 1 d . . . . .
Mo3 Mo 0.39611(5) 0.60389(5) 0.250000 0.0751(6) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.44(2) . ?
C1 C3 1.353(19) . ?
C1 O2 1.379(17) . ?
C2 C4 1.39(2) . ?
C2 O3 1.272(16) . ?
C3 H3 0.9500 . ?
C3 C5 1.40(2) . ?
C4 H4 0.9500 . ?
C4 C6 1.36(2) . ?
C5 C6 1.43(2) . ?
C5 C7 1.41(2) . ?
C6 O4 1.349(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.413(19) . ?
C8 C9 1.405(18) . ?
C8 C10 1.405(19) . ?
C9 C11 1.422(19) . ?
C9 O4 1.368(16) . ?
C10 H10 0.9500 . ?
C10 C12 1.36(2) . ?
C11 H11 0.9500 . ?
C11 C13 1.39(2) . ?
C12 C13 1.42(2) . ?
C12 O5 1.364(16) . ?
C13 O6 1.305(16) . ?
C14 C15 1.51(2) . ?
C14 C16 1.33(2) . ?
C14 O9 1.353(18) . ?
C15 C17 1.39(2) . ?
C15 O10 1.318(18) . ?
C16 H16 0.9500 . ?
C16 C18 1.38(2) . ?
C17 H17 0.9500 . ?
C17 C19 1.38(2) . ?
C18 C19 1.44(2) . ?
C18 C20 1.42(2) . ?
C19 O11 1.374(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.37(2) . ?
C21 C22 1.45(2) . ?
C21 C23 1.40(2) . ?
C22 C24 1.36(2) . ?
C22 O11 1.350(17) . ?
C23 H23 0.9500 . ?
C23 C25 1.34(2) . ?
C24 H24 0.9500 . ?
C24 C26 1.43(2) . ?
C25 C26 1.46(2) . ?
C25 O13 1.342(18) . ?
C26 O12 1.296(19) . ?
C27 C28 1.38(2) . ?
C27 C32 1.41(2) . ?
C27 P1 1.758(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.41(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.32(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.37(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.37(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.42(2) . ?
C33 C38 1.39(2) . ?
C33 P1 1.790(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.38(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.36(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.43(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.40(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.40(2) . ?
C39 C44 1.41(2) . ?
C39 P1 1.755(17) . ?
C40 H40 0.9500 . ?
C40 C41 1.38(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.35(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.38(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.40(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.39(2) . ?
C45 C50 1.40(2) . ?
C45 P1 1.804(15) . ?
C46 H46 0.9500 . ?
C46 C47 1.34(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.41(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.39(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.42(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.39(2) . ?
C51 C56 1.39(2) . ?
C51 P2 1.773(14) . ?
C52 H52 0.9500 . ?
C52 C53 1.43(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.37(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.39(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.41(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.39(2) . ?
C57 C62 1.38(2) . ?
C57 P2 1.778(16) . ?
C58 H58 0.9500 . ?
C58 C59 1.37(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.36(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.37(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.39(2) . ?
C62 H62 0.9500 . ?
C63A C64A 1.3900 . ?
C63A C68A 1.3900 . ?
C63A P3 1.880(16) . ?
C64A H64A 0.9500 . ?
C64A C65A 1.3900 . ?
C65A H65A 0.9500 . ?
C65A C66A 1.3900 . ?
C66A H66A 0.9500 . ?
C66A C67A 1.3900 . ?
C67A H67A 0.9500 . ?
C67A C68A 1.3900 . ?
C68A H68A 0.9500 . ?
C65B H65B 0.9500 . ?
C65B C64B 1.3900 . ?
C65B C68B 1.3900 . ?
C64B H64B 0.9500 . ?
C64B C66B 1.3900 . ?
C66B H66B 0.9500 . ?
C66B C63B 1.3900 . ?
C63B C67B 1.3900 . ?
C63B P3 1.737(16) . ?
C67B H67B 0.9500 . ?
C67B C68B 1.3900 . ?
C68B H68B 0.9500 . ?
C69A C73A 1.3900 . ?
C69A C70A 1.3900 . ?
C69A P3 1.853(19) . ?
C73A H73A 0.9500 . ?
C73A C72A 1.3900 . ?
C72A H72A 0.9500 . ?
C72A C74A 1.3900 . ?
C74A H74A 0.9500 . ?
C74A C71A 1.3900 . ?
C71A H71A 0.9500 . ?
C71A C70A 1.3900 . ?
C70A H70A 0.9500 . ?
C70B H70B 0.9500 . ?
C70B C69B 1.3900 . ?
C70B C72B 1.3900 . ?
C69B C73B 1.3900 . ?
C69B P3 1.699(18) . ?
C73B H73B 0.9500 . ?
C73B C74B 1.3900 . ?
C74B H74B 0.9500 . ?
C74B C71B 1.3900 . ?
C71B H71B 0.9500 . ?
C71B C72B 1.3900 . ?
C72B H72B 0.9500 . ?
O1 Mo1 1.722(10) . ?
O2 Mo1 2.002(10) . ?
O3 Mo1 2.183(10) . ?
O5 Mo2 2.026(10) . ?
O6 Mo2 2.188(10) . ?
O7 Mo2 1.716(10) . ?
O8 Mo2 1.692(11) . ?
O9 Mo2 1.977(10) . ?
O10 Mo2 2.208(11) . ?
O12 Mo3 2.172(11) . ?
O13 Mo3 1.992(11) . ?
O14 Mo3 1.717(11) . ?

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
C3 C1 C2 121.3(15) . . ?
C3 C1 O2 126.9(13) . . ?
O2 C1 C2 111.7(12) . . ?
C4 C2 C1 119.0(14) . . ?
O3 C2 C1 118.7(14) . . ?
O3 C2 C4 122.3(15) . . ?
C1 C3 H3 120.0 . . ?
C1 C3 C5 120.1(15) . . ?
C5 C3 H3 120.0 . . ?
C2 C4 H4 120.4 . . ?
C6 C4 C2 119.2(15) . . ?
C6 C4 H4 120.4 . . ?
C3 C5 C6 118.2(14) . . ?
C3 C5 C7 124.1(14) . . ?
C7 C5 C6 117.7(13) . . ?
C4 C6 C5 122.1(14) . . ?
O4 C6 C4 117.4(14) . . ?
O4 C6 C5 120.5(14) . . ?
C5 C7 H7 119.3 . . ?
C5 C7 C8 121.4(13) . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C7 117.1(13) . . ?
C10 C8 C7 124.9(13) . . ?
C10 C8 C9 118.0(13) . . ?
C8 C9 C11 123.5(13) . . ?
O4 C9 C8 122.0(13) . . ?
O4 C9 C11 114.4(13) . . ?
C8 C10 H10 120.0 . . ?
C12 C10 C8 120.0(14) . . ?
C12 C10 H10 120.0 . . ?
C9 C11 H11 122.2 . . ?
C13 C11 C9 115.7(14) . . ?
C13 C11 H11 122.2 . . ?
C10 C12 C13 121.6(14) . . ?
C10 C12 O5 123.9(14) . . ?
O5 C12 C13 114.6(14) . . ?
C11 C13 C12 121.2(14) . . ?
O6 C13 C11 121.3(14) . . ?
O6 C13 C12 117.5(14) . . ?
C16 C14 C15 118.4(15) . . ?
C16 C14 O9 129.4(15) . . ?
O9 C14 C15 112.2(13) . . ?
C17 C15 C14 120.7(15) . . ?
O10 C15 C14 115.4(14) . . ?
O10 C15 C17 123.6(16) . . ?
C14 C16 H16 119.2 . . ?
C14 C16 C18 121.5(16) . . ?
C18 C16 H16 119.2 . . ?
C15 C17 H17 121.5 . . ?
C19 C17 C15 117.1(15) . . ?
C19 C17 H17 121.5 . . ?
C16 C18 C19 119.8(14) . . ?
C16 C18 C20 124.5(15) . . ?
C20 C18 C19 115.7(14) . . ?
C17 C19 C18 122.0(15) . . ?
O11 C19 C17 117.1(15) . . ?
O11 C19 C18 120.8(14) . . ?
C18 C20 H20 118.0 . . ?
C21 C20 C18 124.0(15) . . ?
C21 C20 H20 118.0 . . ?
C20 C21 C22 117.0(15) . . ?
C20 C21 C23 124.7(16) . . ?
C23 C21 C22 118.3(14) . . ?
C24 C22 C21 122.9(15) . . ?
O11 C22 C21 120.5(14) . . ?
O11 C22 C24 116.6(15) . . ?
C21 C23 H23 119.2 . . ?
C25 C23 C21 121.6(16) . . ?
C25 C23 H23 119.2 . . ?
C22 C24 H24 121.8 . . ?
C22 C24 C26 116.5(16) . . ?
C26 C24 H24 121.8 . . ?
C23 C25 C26 119.4(15) . . ?
C23 C25 O13 127.2(16) . . ?
O13 C25 C26 113.2(14) . . ?
C24 C26 C25 120.9(16) . . ?
O12 C26 C24 122.4(16) . . ?
O12 C26 C25 116.5(15) . . ?
C28 C27 C32 116.8(14) . . ?
C28 C27 P1 120.5(13) . . ?
C32 C27 P1 122.4(11) . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(18) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(19) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.1(17) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.5(18) . . ?
C32 C31 H31 120.2 . . ?
C27 C32 H32 119.3 . . ?
C31 C32 C27 121.4(16) . . ?
C31 C32 H32 119.3 . . ?
C34 C33 P1 118.6(13) . . ?
C38 C33 C34 120.2(16) . . ?
C38 C33 P1 120.9(12) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.5(17) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(18) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.5(19) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 H37 121.0 . . ?
C38 C37 C36 118.0(18) . . ?
C38 C37 H37 121.0 . . ?
C33 C38 C37 120.3(16) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C44 116.3(16) . . ?
C40 C39 P1 121.1(13) . . ?
C44 C39 P1 121.8(13) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.8(16) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.3(17) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.6(17) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.3(17) . . ?
C44 C43 H43 119.9 . . ?
C39 C44 H44 119.7 . . ?
C43 C44 C39 120.5(16) . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C50 119.5(15) . . ?
C46 C45 P1 119.1(13) . . ?
C50 C45 P1 121.4(12) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(18) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C48 121.2(19) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(16) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.8 . . ?
C48 C49 C50 118.4(16) . . ?
C50 C49 H49 120.8 . . ?
C45 C50 C49 119.9(16) . . ?
C45 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C56 122.2(14) . . ?
C52 C51 P2 118.7(11) . . ?
C56 C51 P2 118.3(12) . . ?
C51 C52 H52 120.9 . . ?
C51 C52 C53 118.2(14) . . ?
C53 C52 H52 120.9 . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.3(16) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 120.7 . . ?
C53 C54 C55 118.7(17) . . ?
C55 C54 H54 120.7 . . ?
C54 C55 H55 118.9 . . ?
C54 C55 C56 122.2(16) . . ?
C56 C55 H55 118.9 . . ?
C51 C56 C55 117.4(15) . . ?
C51 C56 H56 121.3 . . ?
C55 C56 H56 121.3 . . ?
C58 C57 P2 121.5(13) . . ?
C62 C57 C58 115.7(16) . . ?
C62 C57 P2 122.5(12) . . ?
C57 C58 H58 118.5 . . ?
C59 C58 C57 123.0(17) . . ?
C59 C58 H58 118.5 . . ?
C58 C59 H59 120.4 . . ?
C60 C59 C58 119.2(18) . . ?
C60 C59 H59 120.4 . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.6(19) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 120.5 . . ?
C60 C61 C62 119.0(17) . . ?
C62 C61 H61 120.5 . . ?
C57 C62 C61 122.3(17) . . ?
C57 C62 H62 118.8 . . ?
C61 C62 H62 118.8 . . ?
C64A C63A C68A 120.0 . . ?
C64A C63A P3 114.4(14) . . ?
C68A C63A P3 125.6(14) . . ?
C63A C64A H64A 120.0 . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
C67A C66A H66A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C63A C68A H68A 120.0 . . ?
C67A C68A C63A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C64B C65B H65B 120.0 . . ?
C64B C65B C68B 120.0 . . ?
C68B C65B H65B 120.0 . . ?
C65B C64B H64B 120.0 . . ?
C65B C64B C66B 120.0 . . ?
C66B C64B H64B 120.0 . . ?
C64B C66B H66B 120.0 . . ?
C63B C66B C64B 120.0 . . ?
C63B C66B H66B 120.0 . . ?
C66B C63B C67B 120.0 . . ?
C66B C63B P3 119.0(13) . . ?
C67B C63B P3 120.4(13) . . ?
C63B C67B H67B 120.0 . . ?
C68B C67B C63B 120.0 . . ?
C68B C67B H67B 120.0 . . ?
C65B C68B H68B 120.0 . . ?
C67B C68B C65B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
C73A C69A C70A 120.0 . . ?
C73A C69A P3 120.2(17) . . ?
C70A C69A P3 119.8(17) . . ?
C69A C73A H73A 120.0 . . ?
C72A C73A C69A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C73A C72A C74A 120.0 . . ?
C74A C72A H72A 120.0 . . ?
C72A C74A H74A 120.0 . . ?
C72A C74A C71A 120.0 . . ?
C71A C74A H74A 120.0 . . ?
C74A C71A H71A 120.0 . . ?
C70A C71A C74A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C71A C70A C69A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C69B C70B H70B 120.0 . . ?
C69B C70B C72B 120.0 . . ?
C72B C70B H70B 120.0 . . ?
C70B C69B P3 123.5(13) . . ?
C73B C69B C70B 120.0 . . ?
C73B C69B P3 116.4(13) . . ?
C69B C73B H73B 120.0 . . ?
C69B C73B C74B 120.0 . . ?
C74B C73B H73B 120.0 . . ?
C73B C74B H74B 120.0 . . ?
C71B C74B C73B 120.0 . . ?
C71B C74B H74B 120.0 . . ?
C74B C71B H71B 120.0 . . ?
C72B C71B C74B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
C70B C72B H72B 120.0 . . ?
C71B C72B C70B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C1 O2 Mo1 119.2(8) . . ?
C2 O3 Mo1 113.4(10) . . ?
C6 O4 C9 121.2(12) . . ?
C12 O5 Mo2 118.6(9) . . ?
C13 O6 Mo2 113.7(9) . . ?
C14 O9 Mo2 122.1(9) . . ?
C15 O10 Mo2 113.6(10) . . ?
C22 O11 C19 121.9(13) . . ?
C26 O12 Mo3 113.0(10) . . ?
C25 O13 Mo3 119.4(10) . . ?
C27 P1 C33 110.3(7) . . ?
C27 P1 C45 107.5(7) . . ?
C33 P1 C45 109.5(8) . . ?
C39 P1 C27 109.5(7) . . ?
C39 P1 C33 109.7(8) . . ?
C39 P1 C45 110.3(7) . . ?
C51 P2 C51 107.0(10) 7_556 . ?
C51 P2 C57 111.1(7) . 7_556 ?
C51 P2 C57 108.3(7) . . ?
C51 P2 C57 111.1(7) 7_556 . ?
C51 P2 C57 108.3(7) 7_556 7_556 ?
C57 P2 C57 110.9(10) 7_556 . ?
C63A P3 C63A 134.4(16) 8_665 . ?
C63B P3 C63A 27.8(18) 8_665 8_665 ?
C63B P3 C63A 111.4(12) . 8_665 ?
C63B P3 C63B 96(2) . 8_665 ?
C69A P3 C63A 109.8(12) . . ?
C69A P3 C63A 102.3(11) . 8_665 ?
C69B P3 C63A 107(2) 8_665 8_665 ?
C69B P3 C63A 91.5(10) . 8_665 ?
C69B P3 C63B 96.3(11) . . ?
C69B P3 C63B 117(2) . 8_665 ?
C69B P3 C63B 96(3) 8_665 8_665 ?
C69B P3 C63B 117(2) 8_665 . ?
C69B P3 C69B 131(3) 8_665 . ?
O1 Mo1 O1 106.3(8) 8_665 . ?
O1 Mo1 O2 106.1(5) . 8_665 ?
O1 Mo1 O2 89.5(5) . . ?
O1 Mo1 O2 106.1(5) 8_665 . ?
O1 Mo1 O2 89.5(5) 8_665 8_665 ?
O1 Mo1 O3 90.2(5) 8_665 . ?
O1 Mo1 O3 90.2(5) . 8_665 ?
O1 Mo1 O3 160.5(5) . . ?
O1 Mo1 O3 160.5(5) 8_665 8_665 ?
O2 Mo1 O2 154.1(6) . 8_665 ?
O2 Mo1 O3 75.6(4) 8_665 8_665 ?
O2 Mo1 O3 84.0(4) . 8_665 ?
O2 Mo1 O3 75.6(4) . . ?
O2 Mo1 O3 84.0(4) 8_665 . ?
O3 Mo1 O3 76.0(6) . 8_665 ?
O5 Mo2 O6 75.7(4) . . ?
O5 Mo2 O10 85.2(4) . . ?
O6 Mo2 O10 78.9(4) . . ?
O7 Mo2 O5 105.1(4) . . ?
O7 Mo2 O6 89.6(5) . . ?
O7 Mo2 O9 89.4(4) . . ?
O7 Mo2 O10 162.2(5) . . ?
O8 Mo2 O5 89.1(5) . . ?
O8 Mo2 O6 162.0(5) . . ?
O8 Mo2 O7 103.9(5) . . ?
O8 Mo2 O9 106.8(5) . . ?
O8 Mo2 O10 90.4(5) . . ?
O9 Mo2 O5 155.5(4) . . ?
O9 Mo2 O6 85.0(4) . . ?
O9 Mo2 O10 76.3(4) . . ?
O12 Mo3 O12 79.7(6) 8_665 . ?
O13 Mo3 O12 76.0(4) 8_665 8_665 ?
O13 Mo3 O12 83.6(5) . 8_665 ?
O13 Mo3 O12 83.6(5) 8_665 . ?
O13 Mo3 O12 76.0(4) . . ?
O13 Mo3 O13 153.4(6) . 8_665 ?
O14 Mo3 O12 162.4(5) 8_665 8_665 ?
O14 Mo3 O12 89.5(5) 8_665 . ?
O14 Mo3 O12 89.5(5) . 8_665 ?
O14 Mo3 O12 162.4(5) . . ?
O14 Mo3 O13 107.3(5) . 8_665 ?
O14 Mo3 O13 89.2(5) . . ?
O14 Mo3 O13 107.3(5) 8_665 . ?
O14 Mo3 O13 89.2(5) 8_665 8_665 ?
O14 Mo3 O14 104.0(8) 8_665 . ?

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
C1 C2 C4 C6 -1(2) . . . . ?
C1 C2 O3 Mo1 -6.7(18) . . . . ?
C1 C3 C5 C6 -1(2) . . . . ?
C1 C3 C5 C7 -179.2(14) . . . . ?
C2 C1 C3 C5 0(2) . . . . ?
C2 C1 O2 Mo1 10.4(16) . . . . ?
C2 C4 C6 C5 0(2) . . . . ?
C2 C4 C6 O4 -179.5(14) . . . . ?
C3 C1 C2 C4 1(2) . . . . ?
C3 C1 C2 O3 178.8(14) . . . . ?
C3 C1 O2 Mo1 -170.1(12) . . . . ?
C3 C5 C6 C4 1(2) . . . . ?
C3 C5 C6 O4 -179.5(13) . . . . ?
C3 C5 C7 C8 -179.4(14) . . . . ?
C4 C2 O3 Mo1 171.0(12) . . . . ?
C4 C6 O4 C9 177.7(14) . . . . ?
C5 C6 O4 C9 -2(2) . . . . ?
C5 C7 C8 C9 0(2) . . . . ?
C5 C7 C8 C10 177.3(14) . . . . ?
C6 C5 C7 C8 2(2) . . . . ?
C7 C5 C6 C4 179.2(14) . . . . ?
C7 C5 C6 O4 -1(2) . . . . ?
C7 C8 C9 C11 -179.6(14) . . . . ?
C7 C8 C9 O4 -3(2) . . . . ?
C7 C8 C10 C12 -179.9(14) . . . . ?
C8 C9 C11 C13 -1(2) . . . . ?
C8 C9 O4 C6 4(2) . . . . ?
C8 C10 C12 C13 1(2) . . . . ?
C8 C10 C12 O5 -178.7(13) . . . . ?
C9 C8 C10 C12 -2(2) . . . . ?
C9 C11 C13 C12 0(2) . . . . ?
C9 C11 C13 O6 178.9(14) . . . . ?
C10 C8 C9 C11 3(2) . . . . ?
C10 C8 C9 O4 179.4(13) . . . . ?
C10 C12 C13 C11 1(2) . . . . ?
C10 C12 C13 O6 -178.7(14) . . . . ?
C10 C12 O5 Mo2 178.1(11) . . . . ?
C11 C9 O4 C6 -178.8(14) . . . . ?
C11 C13 O6 Mo2 -179.2(13) . . . . ?
C12 C13 O6 Mo2 0.1(18) . . . . ?
C13 C12 O5 Mo2 -1.4(16) . . . . ?
C14 C15 C17 C19 -8(2) . . . . ?
C14 C15 O10 Mo2 5.9(16) . . . . ?
C14 C16 C18 C19 2(2) . . . . ?
C14 C16 C18 C20 -178.7(14) . . . . ?
C15 C14 C16 C18 -2(2) . . . . ?
C15 C14 O9 Mo2 -3.3(16) . . . . ?
C15 C17 C19 C18 8(2) . . . . ?
C15 C17 C19 O11 -177.5(14) . . . . ?
C16 C14 C15 C17 5(2) . . . . ?
C16 C14 C15 O10 179.4(13) . . . . ?
C16 C14 O9 Mo2 174.8(12) . . . . ?
C16 C18 C19 C17 -5(2) . . . . ?
C16 C18 C19 O11 -179.7(13) . . . . ?
C16 C18 C20 C21 178.2(15) . . . . ?
C17 C15 O10 Mo2 -179.8(12) . . . . ?
C17 C19 O11 C22 -175.7(14) . . . . ?
C18 C19 O11 C22 -1(2) . . . . ?
C18 C20 C21 C22 3(2) . . . . ?
C18 C20 C21 C23 -177.2(15) . . . . ?
C19 C18 C20 C21 -2(2) . . . . ?
C20 C18 C19 C17 175.7(14) . . . . ?
C20 C18 C19 O11 1(2) . . . . ?
C20 C21 C22 C24 176.6(15) . . . . ?
C20 C21 C22 O11 -3(2) . . . . ?
C20 C21 C23 C25 -178.6(15) . . . . ?
C21 C22 C24 C26 0(2) . . . . ?
C21 C22 O11 C19 2(2) . . . . ?
C21 C23 C25 C26 4(2) . . . . ?
C21 C23 C25 O13 178.7(15) . . . . ?
C22 C21 C23 C25 1(2) . . . . ?
C22 C24 C26 C25 5(2) . . . . ?
C22 C24 C26 O12 -179.6(14) . . . . ?
C23 C21 C22 C24 -3(2) . . . . ?
C23 C21 C22 O11 177.6(14) . . . . ?
C23 C25 C26 C24 -7(2) . . . . ?
C23 C25 C26 O12 177.2(14) . . . . ?
C23 C25 O13 Mo3 -165.4(13) . . . . ?
C24 C22 O11 C19 -177.9(14) . . . . ?
C24 C26 O12 Mo3 173.6(11) . . . . ?
C25 C26 O12 Mo3 -10.9(16) . . . . ?
C26 C25 O13 Mo3 9.5(17) . . . . ?
C27 C28 C29 C30 -5(3) . . . . ?
C28 C27 C32 C31 -5(3) . . . . ?
C28 C27 P1 C33 -103.2(16) . . . . ?
C28 C27 P1 C39 17.5(17) . . . . ?
C28 C27 P1 C45 137.4(15) . . . . ?
C28 C29 C30 C31 1(3) . . . . ?
C29 C30 C31 C32 0(3) . . . . ?
C30 C31 C32 C27 1(3) . . . . ?
C32 C27 C28 C29 6(3) . . . . ?
C32 C27 P1 C33 70.5(15) . . . . ?
C32 C27 P1 C39 -168.7(13) . . . . ?
C32 C27 P1 C45 -48.9(15) . . . . ?
C33 C34 C35 C36 1(3) . . . . ?
C34 C33 C38 C37 -2(3) . . . . ?
C34 C33 P1 C27 167.0(12) . . . . ?
C34 C33 P1 C39 46.3(15) . . . . ?
C34 C33 P1 C45 -74.8(14) . . . . ?
C34 C35 C36 C37 1(3) . . . . ?
C35 C36 C37 C38 -2(3) . . . . ?
C36 C37 C38 C33 3(3) . . . . ?
C38 C33 C34 C35 0(3) . . . . ?
C38 C33 P1 C27 -19.4(17) . . . . ?
C38 C33 P1 C39 -140.1(14) . . . . ?
C38 C33 P1 C45 98.8(15) . . . . ?
C39 C40 C41 C42 -3(3) . . . . ?
C40 C39 C44 C43 -3(2) . . . . ?
C40 C39 P1 C27 -81.9(14) . . . . ?
C40 C39 P1 C33 39.3(15) . . . . ?
C40 C39 P1 C45 160.0(12) . . . . ?
C40 C41 C42 C43 0(3) . . . . ?
C41 C42 C43 C44 1(3) . . . . ?
C42 C43 C44 C39 1(3) . . . . ?
C44 C39 C40 C41 4(2) . . . . ?
C44 C39 P1 C27 87.8(14) . . . . ?
C44 C39 P1 C33 -151.0(13) . . . . ?
C44 C39 P1 C45 -30.3(16) . . . . ?
C45 C46 C47 C48 -3(3) . . . . ?
C46 C45 C50 C49 -4(2) . . . . ?
C46 C45 P1 C27 -41.7(16) . . . . ?
C46 C45 P1 C33 -161.6(13) . . . . ?
C46 C45 P1 C39 77.6(15) . . . . ?
C46 C47 C48 C49 3(3) . . . . ?
C47 C48 C49 C50 -3(3) . . . . ?
C48 C49 C50 C45 3(2) . . . . ?
C50 C45 C46 C47 3(3) . . . . ?
C50 C45 P1 C27 138.6(13) . . . . ?
C50 C45 P1 C33 18.7(16) . . . . ?
C50 C45 P1 C39 -102.1(14) . . . . ?
C51 C52 C53 C54 -1(2) . . . . ?
C52 C51 C56 C55 2(2) . . . . ?
C52 C51 P2 C51 -45.1(10) . . . 7_556 ?
C52 C51 P2 C57 74.8(14) . . . . ?
C52 C51 P2 C57 -163.1(12) . . . 7_556 ?
C52 C53 C54 C55 0(2) . . . . ?
C53 C54 C55 C56 2(2) . . . . ?
C54 C55 C56 C51 -3(2) . . . . ?
C56 C51 C52 C53 0(2) . . . . ?
C56 C51 P2 C51 144.4(15) . . . 7_556 ?
C56 C51 P2 C57 -95.7(14) . . . . ?
C56 C51 P2 C57 26.3(15) . . . 7_556 ?
C57 C58 C59 C60 0(3) . . . . ?
C58 C57 C62 C61 5(3) . . . . ?
C58 C57 P2 C51 85.7(16) . . . 7_556 ?
C58 C57 P2 C51 -31.5(17) . . . . ?
C58 C57 P2 C57 -153.7(18) . . . 7_556 ?
C58 C59 C60 C61 -1(3) . . . . ?
C59 C60 C61 C62 4(3) . . . . ?
C60 C61 C62 C57 -6(3) . . . . ?
C62 C57 C58 C59 -2(3) . . . . ?
C62 C57 P2 C51 -88.2(17) . . . 7_556 ?
C62 C57 P2 C51 154.5(16) . . . . ?
C62 C57 P2 C57 32.3(14) . . . 7_556 ?
C63A C64A C65A C66A 0.0 . . . . ?
C64A C63A C68A C67A 0.0 . . . . ?
C64A C63A P3 C63A -62.4(10) . . . 8_665 ?
C64A C63A P3 C69A 69.7(15) . . . . ?
C64A C65A C66A C67A 0.0 . . . . ?
C65A C66A C67A C68A 0.0 . . . . ?
C66A C67A C68A C63A 0.0 . . . . ?
C68A C63A C64A C65A 0.0 . . . . ?
C68A C63A P3 C63A 116.4(16) . . . 8_665 ?
C68A C63A P3 C69A -111.4(17) . . . . ?
C65B C64B C66B C63B 0.0 . . . . ?
C64B C65B C68B C67B 0.0 . . . . ?
C64B C66B C63B C67B 0.0 . . . . ?
C64B C66B C63B P3 170.5(19) . . . . ?
C66B C63B C67B C68B 0.0 . . . . ?
C66B C63B P3 C63B 16(2) . . . 8_665 ?
C66B C63B P3 C69B -84(3) . . . 8_665 ?
C66B C63B P3 C69B 133.6(16) . . . . ?
C63B C67B C68B C65B 0.0 . . . . ?
C67B C63B P3 C63B -174(3) . . . 8_665 ?
C67B C63B P3 C69B -55.9(16) . . . . ?
C67B C63B P3 C69B 86(3) . . . 8_665 ?
C68B C65B C64B C66B 0.0 . . . . ?
C69A C73A C72A C74A 0.0 . . . . ?
C73A C69A C70A C71A 0.0 . . . . ?
C73A C69A P3 C63A -70.7(17) . . . . ?
C73A C69A P3 C63A 76.5(17) . . . 8_665 ?
C73A C72A C74A C71A 0.0 . . . . ?
C72A C74A C71A C70A 0.0 . . . . ?
C74A C71A C70A C69A 0.0 . . . . ?
C70A C69A C73A C72A 0.0 . . . . ?
C70A C69A P3 C63A -103.8(17) . . . 8_665 ?
C70A C69A P3 C63A 109.0(16) . . . . ?
C70B C69B C73B C74B 0.0 . . . . ?
C70B C69B P3 C63B 163(2) . . . 8_665 ?
C70B C69B P3 C63B 63.0(16) . . . . ?
C70B C69B P3 C69B -71(3) . . . 8_665 ?
C69B C70B C72B C71B 0.0 . . . . ?
C69B C73B C74B C71B 0.0 . . . . ?
C73B C69B P3 C63B -15(2) . . . 8_665 ?
C73B C69B P3 C63B -114.4(16) . . . . ?
C73B C69B P3 C69B 112(3) . . . 8_665 ?
C73B C74B C71B C72B 0.0 . . . . ?
C74B C71B C72B C70B 0.0 . . . . ?
C72B C70B C69B C73B 0.0 . . . . ?
C72B C70B C69B P3 -177.3(19) . . . . ?
O2 C1 C2 C4 -179.4(13) . . . . ?
O2 C1 C2 O3 -2(2) . . . . ?
O2 C1 C3 C5 -179.6(14) . . . . ?
O3 C2 C4 C6 -178.8(14) . . . . ?
O4 C9 C11 C13 -178.3(14) . . . . ?
O5 C12 C13 C11 -179.9(14) . . . . ?
O5 C12 C13 O6 1(2) . . . . ?
O9 C14 C15 C17 -176.7(13) . . . . ?
O9 C14 C15 O10 -2.2(18) . . . . ?
O9 C14 C16 C18 179.9(14) . . . . ?
O10 C15 C17 C19 178.5(14) . . . . ?
O11 C22 C24 C26 179.4(13) . . . . ?
O13 C25 C26 C24 177.4(13) . . . . ?
O13 C25 C26 O12 2(2) . . . . ?
P1 C27 C28 C29 -179.8(15) . . . . ?
P1 C27 C32 C31 -178.5(14) . . . . ?
P1 C33 C34 C35 173.5(13) . . . . ?
P1 C33 C38 C37 -175.1(16) . . . . ?
P1 C39 C40 C41 174.7(13) . . . . ?
P1 C39 C44 C43 -173.6(14) . . . . ?
P1 C45 C46 C47 -176.3(16) . . . . ?
P1 C45 C50 C49 176.1(12) . . . . ?
P2 C51 C52 C53 -170.4(12) . . . . ?
P2 C51 C56 C55 172.1(11) . . . . ?
P2 C57 C58 C59 -176.0(14) . . . . ?
P2 C57 C62 C61 179.1(16) . . . . ?
P3 C63A C64A C65A 178.9(17) . . . . ?
P3 C63A C68A C67A -178.7(19) . . . . ?
P3 C63B C67B C68B -170.4(19) . . . . ?
P3 C69A C73A C72A 180(2) . . . . ?
P3 C69A C70A C71A -180(2) . . . . ?
P3 C69B C73B C74B 177.5(18) . . . . ?

_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 0.082 0.224 0.166 134.9 39.2 '2 methanol'
2 -0.015 0.255 0.570 42.4 14.3 '1.5 water'
3 0.015 0.745 0.070 42.4 14.4 '1.5 water'
4 -0.082 0.776 0.666 134.9 39.2 '2 methanol'
5 0.224 0.082 0.834 134.9 38.9 '2 methanol'
6 0.245 0.485 0.320 42.4 14.3 '1.5 water'
7 0.255 -0.015 0.430 42.4 14.6 '1.5 water'
8 0.276 0.582 0.916 134.9 39.3 '2 methanol'
9 0.418 0.724 0.584 134.9 39.1 '2 methanol'
10 0.485 0.245 0.680 42.4 14.4 '1.5 water'
11 0.582 0.276 0.084 134.9 38.9 '2 methanol'
12 0.515 0.755 0.180 42.4 14.5 '1.5 water'
13 0.724 0.418 0.416 134.9 39.1 '2 methanol'
14 0.745 0.015 0.930 42.4 14.4 '1.5 water'
15 0.755 0.515 0.820 42.4 14.4 '1.5 water'
16 0.776 -0.082 0.334 134.9 39.0 '2 methanol'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_wl4asph4
_database_code_depnum_ccdc_archive 'CCDC 2003524'
loop_
_audit_author_name
_audit_author_address
'Brendan Abrahams'
;University of Melbourne
Australia
;
_audit_update_record             
;
2020-06-21 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a32 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            (AsPh4)4[(WO2)4(9HL)4].4MeOH.4H2O
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C52 H20 O28 W4, 4(C24 H20 As), 4(C H4 O), 4(H2 0)'
_chemical_formula_sum            'C152 H124 As4 O36 W4'
_chemical_formula_weight         3561.58
_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 0.0181 0.0091 '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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   30.3905(3)
_cell_length_b                   30.3905(3)
_cell_length_c                   14.8757(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13738.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13590
_cell_measurement_temperature    130.15
_cell_measurement_theta_max      4.0840
_cell_measurement_theta_min      73.6780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.775
_exptl_absorpt_correction_T_max  0.655
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             7008
_exptl_crystal_size_max          0.2154
_exptl_crystal_size_mid          0.0782
_exptl_crystal_size_min          0.0637
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            27926
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.496
_diffrn_reflns_theta_max         67.496
_diffrn_reflns_theta_min         3.252
_diffrn_ambient_temperature      130.15
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.2273
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                11498
_reflns_number_total             12316
_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_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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 (Sheldrick, 2015)'
_refine_diff_density_max         2.308
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 
;
 Flack x determined using 4665 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.021(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         12316
_refine_ls_number_restraints     267
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.061
_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)+(0.0304P)²+67.5251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0980
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid body (RIGU) restrains
 O9, C15, C17, C19, C20, C22, C23, C26, O12, O13, C25, C24, C21, O11, C18, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C69B, C74B, C73B, C72B, C71B, C70B, C69A, C74A, C73A, C72A, C71A, C70A, C63A,
 C64A, C65A, C66A, C67A, C68A, C64B, C65B, C66B, C67B, C68B, C63B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Others
 Fixed Sof: C68A(0.5) H68A(0.5) C67A(0.5) H67A(0.5) C66A(0.5) H66A(0.5)
 C65A(0.5) H65A(0.5) C64A(0.5) H64A(0.5) C63A(0.5) C64B(0.5) H64B(0.5)
 C65B(0.5) H65B(0.5) C66B(0.5) H66B(0.5) C67B(0.5) H67B(0.5) C68B(0.5)
 H68B(0.5) C63B(0.5) C69A(0.5) C70A(0.5) H70A(0.5) C72A(0.5) H72A(0.5)
 C71A(0.5) H71A(0.5) C73A(0.5) H73A(0.5) C74A(0.5) H74A(0.5) C71B(0.5)
 H71B(0.5) C74B(0.5) H74B(0.5) C73B(0.5) H73B(0.5) C72B(0.5) H72B(0.5)
 C70B(0.5) H70B(0.5) C69B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C11(H11), C16(H16), C34(H34), C38(H38), C40(H40), C41(H41),
 C43(H43), C55(H55), C7(H7), C10(H10), C17(H17), C20(H20), C23(H23), C24(H24),
 C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C46(H46),
  C47(H47), C48(H48), C52(H52), C53(H53), C58(H58), C59(H59), C60(H60),
 C61(H61), C62(H62), C54(H54), C56(H56), C42(H42), C44(H44), C49(H49), C50(H50),
  C37(H37), C68A(H68A), C67A(H67A), C66A(H66A), C65A(H65A), C64A(H64A),
 C64B(H64B), C65B(H65B), C66B(H66B), C67B(H67B), C68B(H68B), C70A(H70A),
 C72A(H72A), C71A(H71A), C73A(H73A), C74A(H74A), C71B(H71B), C74B(H74B),
 C73B(H73B), C72B(H72B), C70B(H70B)
4.b Fitted hexagon refined as free rotating group:
 C68A(C67A,C66A,C65A,C64A,C63A), C64B(C65B,C66B,C67B,C68B,C63B)
4.c Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C)
4.d Idealised tetrahedral OH refined as rotating group:
 O14(H14)
;
_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
C3 C 0.4692(4) 0.6354(4) 0.9853(9) 0.045(3) Uani 1 1 d . . . . .
H3 H 0.464506 0.659662 1.024387 0.054 Uiso 1 1 calc R U . . .
C4 C 0.4831(4) 0.5635(4) 0.8663(8) 0.046(3) Uani 1 1 d . . . . .
H4 H 0.487956 0.540128 0.824941 0.056 Uiso 1 1 calc R U . . .
C6 C 0.4414(3) 0.5804(4) 0.8822(7) 0.036(2) Uani 1 1 d . . . . .
C11 C 0.3339(4) 0.5515(4) 0.8003(8) 0.041(3) Uani 1 1 d . . . . .
H11 H 0.342129 0.529737 0.757546 0.049 Uiso 1 1 calc R U . . .
C16 C 0.1936(4) 0.4454(3) 0.9545(6) 0.038(2) Uani 1 1 d . . . . .
H16 H 0.205642 0.448631 1.013068 0.046 Uiso 1 1 calc R U . . .
C34 C 0.2020(4) 0.3305(4) 0.5264(12) 0.064(4) Uani 1 1 d . . . . .
H34 H 0.180044 0.311324 0.503391 0.077 Uiso 1 1 calc R U . . .
C38 C 0.2245(5) 0.4005(5) 0.5779(13) 0.074(5) Uani 1 1 d . . . . .
H38 H 0.218115 0.430143 0.593683 0.089 Uiso 1 1 calc R U . . .
C40 C 0.0916(5) 0.5086(4) 1.5171(10) 0.062(4) Uani 1 1 d . . . . .
H40 H 0.098319 0.536975 1.540296 0.075 Uiso 1 1 calc R U . . .
C41 C 0.0988(4) 0.4545(4) 1.4023(8) 0.042(3) Uani 1 1 d . . . . .
H41 H 0.108899 0.445986 1.344481 0.050 Uiso 1 1 calc R U . . .
C43 C 0.0771(4) 0.4247(4) 1.4560(9) 0.052(3) Uani 1 1 d . . . . .
H43 H 0.073504 0.395251 1.435608 0.062 Uiso 1 1 calc R U . . .
C55 C 0.1255(5) 0.5395(4) 1.0868(8) 0.049(3) Uani 1 1 d . . . . .
H55 H 0.144753 0.540244 1.036525 0.059 Uiso 1 1 calc R U . . .
O1 O 0.6315(3) 0.6242(3) 0.9088(8) 0.066(3) Uani 1 1 d . . . . .
O6 O 0.2563(2) 0.5436(2) 0.7755(5) 0.0380(17) Uani 1 1 d . . . . .
O7 O 0.1485(2) 0.5902(3) 0.8759(5) 0.0416(18) Uani 1 1 d . . . . .
O8 O 0.1870(3) 0.5961(3) 0.7122(6) 0.047(2) Uani 1 1 d . . . . .
O775 O 0.1520(3) 0.1150(3) 0.9263(7) 0.057(2) Uani 1 1 d . . . . .
C5 C 0.4332(4) 0.6153(4) 0.9428(8) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.3893(4) 0.6274(3) 0.9584(7) 0.038(2) Uani 1 1 d . . . . .
H7 H 0.382921 0.649493 1.001562 0.046 Uiso 1 1 calc R U . . .
C8 C 0.3550(4) 0.6075(4) 0.9118(7) 0.037(2) Uani 1 1 d . . . . .
C9 C 0.3650(3) 0.5732(4) 0.8514(7) 0.035(2) Uani 1 1 d . . . . .
C10 C 0.3098(4) 0.6192(3) 0.9223(7) 0.037(2) Uani 1 1 d . . . . .
H10 H 0.301749 0.642452 0.961682 0.045 Uiso 1 1 calc R U . . .
C12 C 0.2786(3) 0.5974(3) 0.8764(7) 0.033(2) Uani 1 1 d . . . . .
C13 C 0.2893(3) 0.5627(3) 0.8140(7) 0.034(2) Uani 1 1 d . . . . .
C14 C 0.1895(4) 0.4808(3) 0.8971(7) 0.034(2) Uani 1 1 d . . . . .
C15 C 0.1704(3) 0.4761(3) 0.8089(7) 0.0290(18) Uani 1 1 d . . . . .
C17 C 0.1561(3) 0.4362(3) 0.7810(7) 0.0306(18) Uani 1 1 d . . . . .
H17 H 0.143338 0.433169 0.723061 0.037 Uiso 1 1 calc R U . . .
C18 C 0.1792(4) 0.4047(3) 0.9230(7) 0.036(2) Uani 1 1 d . . . . .
C19 C 0.1601(3) 0.3984(3) 0.8381(6) 0.0303(16) Uani 1 1 d . . . . .
C20 C 0.1474(3) 0.3557(3) 0.8134(7) 0.0330(18) Uani 1 1 d . . . . .
H20 H 0.135483 0.350597 0.755266 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1722(4) 0.3293(4) 0.9578(7) 0.039(2) Uani 1 1 d . . . . .
C22 C 0.1520(3) 0.3202(3) 0.8742(7) 0.0315(18) Uani 1 1 d . . . . .
C23 C 0.1402(3) 0.2762(3) 0.8546(8) 0.0340(18) Uani 1 1 d . . . . .
H23 H 0.127749 0.268950 0.797943 0.041 Uiso 1 1 calc R U . . .
C24 C 0.1792(5) 0.2974(4) 1.0218(8) 0.051(3) Uani 1 1 d . . . . .
H24 H 0.191664 0.304605 1.078470 0.061 Uiso 1 1 calc R U . . .
C25 C 0.1671(4) 0.2536(4) 1.0007(8) 0.045(2) Uani 1 1 d . . . . .
C26 C 0.1470(4) 0.2444(3) 0.9173(7) 0.0347(18) Uani 1 1 d . . . . .
C27 C 0.2412(3) 0.2176(4) 0.5970(7) 0.037(2) Uani 1 1 d . . . . .
C28 C 0.2419(4) 0.2335(4) 0.6825(9) 0.048(3) Uani 1 1 d . . . . .
H28 H 0.246213 0.264045 0.692333 0.058 Uiso 1 1 calc R U . . .
C29 C 0.2342(4) 0.1733(4) 0.5796(7) 0.034(2) Uani 1 1 d . . . . .
H29 H 0.232800 0.162399 0.519840 0.041 Uiso 1 1 calc R U . . .
C30 C 0.2364(4) 0.2050(4) 0.7568(8) 0.044(3) Uani 1 1 d . . . . .
H30 H 0.236293 0.215939 0.816659 0.053 Uiso 1 1 calc R U . . .
C31 C 0.2295(4) 0.1457(4) 0.6528(7) 0.042(3) Uani 1 1 d . . . . .
H31 H 0.225011 0.115133 0.642499 0.051 Uiso 1 1 calc R U . . .
C32 C 0.2311(3) 0.1605(4) 0.7392(8) 0.043(3) Uani 1 1 d . . . . .
H32 H 0.228464 0.140305 0.787588 0.051 Uiso 1 1 calc R U . . .
C33 C 0.2443(3) 0.3165(3) 0.5349(9) 0.042(3) Uani 1 1 d . . . . .
C35 C 0.2767(4) 0.3424(4) 0.5628(13) 0.072(5) Uani 1 1 d . . . . .
H35 H 0.305744 0.331425 0.569569 0.086 Uiso 1 1 calc R U . . .
C36 C 0.1912(4) 0.3734(5) 0.5519(12) 0.064(4) Uani 1 1 d . . . . .
H36 H 0.161611 0.383333 0.551145 0.077 Uiso 1 1 calc R U . . .
O4 O 0.4077(3) 0.5599(3) 0.8388(5) 0.045(2) Uani 1 1 d . . . . .
O5 O 0.2353(2) 0.6064(2) 0.8820(6) 0.0402(17) Uani 1 1 d . . . . .
O9 O 0.1686(2) 0.5139(2) 0.7616(5) 0.0349(15) Uani 1 1 d . . . . .
O10 O 0.2031(3) 0.5206(2) 0.9171(5) 0.0368(17) Uani 1 1 d . . . . .
O11 O 0.1849(3) 0.3704(2) 0.9802(5) 0.0438(18) Uani 1 1 d . . . . .
O12 O 0.1376(2) 0.2012(2) 0.9079(6) 0.0424(17) Uani 1 1 d . . . . .
O13 O 0.1723(4) 0.2216(3) 1.0558(5) 0.057(2) Uani 1 1 d . . . . .
As1 As 0.25533(4) 0.25533(4) 0.500000 0.0367(4) Uani 1 2 d S T P . .
W2 W 0.19229(2) 0.56990(2) 0.81401(3) 0.03223(11) Uani 1 1 d . . . . .
W3 W 0.15816(2) 0.15816(2) 1.000000 0.03907(18) Uani 1 2 d S T P . .
C1 C 0.5106(3) 0.6202(3) 0.9710(8) 0.038(3) Uani 1 1 d . . . . .
O2 O 0.5468(2) 0.6363(2) 1.0091(7) 0.051(2) Uani 1 1 d . . . . .
O3 O 0.5587(2) 0.5694(3) 0.9089(5) 0.0461(19) Uani 1 1 d . . . . .
W1 W 0.60257(2) 0.60257(2) 1.000000 0.0468(2) Uani 1 2 d S T P . .
C39 C 0.1057(3) 0.4969(4) 1.4329(8) 0.039(2) Uani 1 1 d . . . . .
C45 C 0.1998(4) 0.5216(4) 1.3576(7) 0.039(2) Uani 1 1 d . . . . .
C46 C 0.2298(4) 0.5526(4) 1.3309(8) 0.046(3) Uani 1 1 d . . . . .
H46 H 0.221483 0.582329 1.321024 0.055 Uiso 1 1 calc R U . . .
C47 C 0.2117(4) 0.4779(4) 1.3756(8) 0.048(3) Uani 1 1 d . . . . .
H47 H 0.190162 0.457159 1.394410 0.057 Uiso 1 1 calc R U . . .
C48 C 0.2738(4) 0.5386(5) 1.3184(10) 0.058(3) Uani 1 1 d . . . . .
H48 H 0.295414 0.558696 1.297526 0.069 Uiso 1 1 calc R U . . .
C51 C 0.1150(4) 0.5374(4) 1.2450(7) 0.041(3) Uani 1 1 d . . . . .
C52 C 0.0701(5) 0.5367(5) 1.2350(10) 0.062(4) Uani 1 1 d . . . . .
H52 H 0.050955 0.535008 1.285492 0.074 Uiso 1 1 calc R U . . .
C53 C 0.1432(4) 0.5381(4) 1.1704(6) 0.042(3) Uani 1 1 d . . . . .
H53 H 0.174178 0.537507 1.178372 0.051 Uiso 1 1 calc R U . . .
C57 C 0.1317(4) 0.5947(4) 1.4178(7) 0.035(2) Uani 1 1 d . . . . .
C58 C 0.0979(4) 0.6223(5) 1.3911(9) 0.055(3) Uani 1 1 d . . . . .
H58 H 0.079305 0.614094 1.342560 0.066 Uiso 1 1 calc R U . . .
C59 C 0.1590(4) 0.6060(4) 1.4897(8) 0.044(3) Uani 1 1 d . . . . .
H59 H 0.181617 0.586653 1.509072 0.053 Uiso 1 1 calc R U . . .
C60 C 0.0911(5) 0.6621(5) 1.4355(9) 0.057(3) Uani 1 1 d . . . . .
H60 H 0.067264 0.680753 1.419300 0.069 Uiso 1 1 calc R U . . .
C61 C 0.1524(4) 0.6461(4) 1.5324(8) 0.046(3) Uani 1 1 d . . . . .
H61 H 0.170383 0.654415 1.581780 0.055 Uiso 1 1 calc R U . . .
C62 C 0.1194(4) 0.6739(4) 1.5026(9) 0.050(3) Uani 1 1 d . . . . .
H62 H 0.116349 0.701998 1.529677 0.060 Uiso 1 1 calc R U . . .
As2 As 0.13875(4) 0.53794(4) 1.36490(8) 0.0351(3) Uani 1 1 d . . . . .
C2 C 0.5181(4) 0.5829(4) 0.9150(8) 0.041(3) Uani 1 1 d . . . . .
As3 As 0.41705(5) 0.41705(5) 1.000000 0.0590(6) Uani 1 2 d S T P . .
C54 C 0.0535(5) 0.5386(7) 1.1460(11) 0.079(5) Uani 1 1 d . . . . .
H54 H 0.022532 0.538924 1.136732 0.095 Uiso 1 1 calc R U . . .
C56 C 0.0814(6) 0.5399(5) 1.0720(10) 0.067(4) Uani 1 1 d . . . . .
H56 H 0.069898 0.541120 1.012591 0.081 Uiso 1 1 calc R U . . .
C42 C 0.0677(6) 0.4793(4) 1.5682(12) 0.071(4) Uani 1 1 d . . . . .
H42 H 0.055973 0.488407 1.624398 0.085 Uiso 1 1 calc R U . . .
C44 C 0.0606(4) 0.4367(4) 1.5389(9) 0.053(3) Uani 1 1 d . . . . .
H44 H 0.044702 0.416246 1.574722 0.063 Uiso 1 1 calc R U . . .
C49 C 0.2544(4) 0.4657(5) 1.3655(12) 0.065(4) Uani 1 1 d . . . . .
H49 H 0.263125 0.436335 1.378402 0.078 Uiso 1 1 calc R U . . .
C50 C 0.2851(4) 0.4961(5) 1.3366(9) 0.054(3) Uani 1 1 d . . . . .
H50 H 0.314810 0.487138 1.329096 0.065 Uiso 1 1 calc R U . . .
C37 C 0.2670(5) 0.3860(5) 0.5818(15) 0.090(7) Uani 1 1 d . . . . .
H37 H 0.289900 0.405783 0.597530 0.108 Uiso 1 1 calc R U . . .
C68A C 0.5055(5) 0.4020(7) 0.9354(8) 0.056(7) Uani 0.5 1 d G . P A 2
H68A H 0.511794 0.402066 0.997964 0.067 Uiso 0.5 1 calc R U P A 2
C67A C 0.5391(4) 0.3950(7) 0.8737(11) 0.049(6) Uani 0.5 1 d G . P A 2
H67A H 0.568395 0.390301 0.894063 0.059 Uiso 0.5 1 calc R U P A 2
C66A C 0.5300(4) 0.3949(6) 0.7821(10) 0.048(5) Uani 0.5 1 d G . P A 2
H66A H 0.552956 0.390149 0.739955 0.058 Uiso 0.5 1 calc R U P A 2
C65A C 0.4872(5) 0.4018(5) 0.7523(8) 0.043(4) Uani 0.5 1 d G . P A 2
H65A H 0.480916 0.401762 0.689746 0.051 Uiso 0.5 1 calc R U P A 2
C64A C 0.4536(3) 0.4088(5) 0.8140(10) 0.045(5) Uani 0.5 1 d G . P A 2
H64A H 0.424314 0.413527 0.793646 0.054 Uiso 0.5 1 calc R U P A 2
C63A C 0.4627(4) 0.4089(6) 0.9056(9) 0.045(5) Uani 0.5 1 d G . P A 2
C64B C 0.4950(5) 0.4582(5) 0.9455(13) 0.060(6) Uani 0.5 1 d G . P A 1
H64B H 0.481291 0.484276 0.967149 0.072 Uiso 0.5 1 calc R U P A 1
C65B C 0.5353(5) 0.4607(5) 0.9016(15) 0.062(6) Uani 0.5 1 d G . P A 1
H65B H 0.549139 0.488453 0.893267 0.074 Uiso 0.5 1 calc R U P A 1
C66B C 0.5553(5) 0.4227(7) 0.8699(16) 0.075(9) Uani 0.5 1 d G . P A 1
H66B H 0.582852 0.424346 0.839899 0.090 Uiso 0.5 1 calc R U P A 1
C67B C 0.5350(7) 0.3821(6) 0.8821(19) 0.093(14) Uani 0.5 1 d G . P A 1
H67B H 0.548718 0.356063 0.860413 0.112 Uiso 0.5 1 calc R U P A 1
C68B C 0.4947(7) 0.3796(5) 0.9260(18) 0.085(12) Uani 0.5 1 d G . P A 1
H68B H 0.480870 0.351885 0.934295 0.102 Uiso 0.5 1 calc R U P A 1
C63B C 0.4747(5) 0.4177(6) 0.9577(13) 0.051(5) Uani 0.5 1 d G . P A 1
C69A C 0.3610(9) 0.4082(12) 0.934(3) 0.070(8) Uani 0.5 1 d . . P A 2
C70A C 0.3383(10) 0.3695(12) 0.945(3) 0.099(11) Uani 0.5 1 d . . P A 2
H70A H 0.350607 0.348078 0.983958 0.119 Uiso 0.5 1 calc R U P A 2
C72A C 0.2841(10) 0.3945(14) 0.843(3) 0.100(10) Uani 0.5 1 d . . P A 2
H72A H 0.257712 0.389765 0.809996 0.120 Uiso 0.5 1 calc R U P A 2
C71A C 0.2988(10) 0.3593(14) 0.903(4) 0.110(12) Uani 0.5 1 d . . P A 2
H71A H 0.283183 0.332608 0.912702 0.132 Uiso 0.5 1 calc R U P A 2
C73A C 0.3065(11) 0.4357(15) 0.829(3) 0.081(9) Uani 0.5 1 d . . P A 2
H73A H 0.295928 0.457580 0.789285 0.098 Uiso 0.5 1 calc R U P A 2
C74A C 0.3462(13) 0.4412(13) 0.881(3) 0.091(10) Uani 0.5 1 d . . P A 2
H74A H 0.362070 0.468092 0.877849 0.109 Uiso 0.5 1 calc R U P A 2
C71B C 0.2998(11) 0.4419(11) 0.877(2) 0.060(7) Uani 0.5 1 d . . P A 1
H71B H 0.270133 0.447060 0.893846 0.072 Uiso 0.5 1 calc R U P A 1
C74B C 0.3869(9) 0.4198(9) 0.8303(17) 0.054(6) Uani 0.5 1 d . . P A 1
H74B H 0.416436 0.413370 0.813824 0.065 Uiso 0.5 1 calc R U P A 1
C73B C 0.3549(10) 0.4259(10) 0.7649(19) 0.062(6) Uani 0.5 1 d . . P A 1
H73B H 0.363141 0.421361 0.704007 0.075 Uiso 0.5 1 calc R U P A 1
C72B C 0.3130(11) 0.4378(12) 0.782(2) 0.063(7) Uani 0.5 1 d . . P A 1
H72B H 0.292738 0.443356 0.734647 0.076 Uiso 0.5 1 calc R U P A 1
C70B C 0.3327(9) 0.4377(10) 0.940(2) 0.055(7) Uani 0.5 1 d . . P A 1
H70B H 0.326362 0.444934 1.000334 0.066 Uiso 0.5 1 calc R U P A 1
C69B C 0.3756(10) 0.4232(10) 0.9175(18) 0.046(6) Uani 0.5 1 d . . P A 1
O14 O 0.1994(4) 0.5105(4) 0.5732(8) 0.083(3) Uani 1 1 d . . . . .
H14 H 0.188506 0.522761 0.618706 0.124 Uiso 1 1 calc R U . . .
C63 C 0.2474(6) 0.5177(6) 0.5721(10) 0.072(4) Uani 1 1 d . . . . .
H63A H 0.260716 0.499663 0.524765 0.107 Uiso 1 1 calc R U . . .
H63B H 0.259843 0.509398 0.630476 0.107 Uiso 1 1 calc R U . . .
H63C H 0.253561 0.548839 0.560359 0.107 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
C3 H3 0.9500 . ?
C3 C5 1.402(16) . ?
C3 C1 1.357(15) . ?
C4 H4 0.9500 . ?
C4 C6 1.388(16) . ?
C4 C2 1.415(17) . ?
C6 C5 1.415(16) . ?
C6 O4 1.360(13) . ?
C11 H11 0.9500 . ?
C11 C9 1.383(15) . ?
C11 C13 1.412(15) . ?
C16 H16 0.9500 . ?
C16 C14 1.379(14) . ?
C16 C18 1.393(14) . ?
C34 H34 0.9500 . ?
C34 C33 1.360(16) . ?
C34 C36 1.397(19) . ?
C38 H38 0.9500 . ?
C38 C36 1.36(2) . ?
C38 C37 1.36(2) . ?
C40 H40 0.9500 . ?
C40 C39 1.371(18) . ?
C40 C42 1.380(19) . ?
C41 H41 0.9500 . ?
C41 C43 1.375(16) . ?
C41 C39 1.384(16) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(18) . ?
C55 H55 0.9500 . ?
C55 C53 1.355(16) . ?
C55 C56 1.36(2) . ?
O1 W1 1.745(10) . ?
O6 C13 1.294(13) . ?
O6 W2 2.178(7) . ?
O7 W2 1.733(8) . ?
O8 W2 1.718(8) . ?
O775 W3 1.720(9) . ?
C5 C7 1.402(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(15) . ?
C8 C9 1.408(15) . ?
C8 C10 1.430(16) . ?
C9 O4 1.373(13) . ?
C10 H10 0.9500 . ?
C10 C12 1.342(15) . ?
C12 C13 1.441(15) . ?
C12 O5 1.345(12) . ?
C14 C15 1.441(14) . ?
C14 O10 1.313(12) . ?
C15 C17 1.354(14) . ?
C15 O9 1.347(12) . ?
C17 H17 0.9500 . ?
C17 C19 1.432(14) . ?
C18 C19 1.403(14) . ?
C18 O11 1.358(12) . ?
C19 C20 1.404(14) . ?
C20 H20 0.9500 . ?
C20 C22 1.415(15) . ?
C21 C22 1.415(15) . ?
C21 C24 1.373(16) . ?
C21 O11 1.348(13) . ?
C22 C23 1.414(14) . ?
C23 H23 0.9500 . ?
C23 C26 1.360(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.417(15) . ?
C25 C26 1.412(16) . ?
C25 O13 1.281(14) . ?
C26 O12 1.350(12) . ?
C27 C28 1.361(17) . ?
C27 C29 1.386(16) . ?
C27 As1 1.893(11) . ?
C28 H28 0.9500 . ?
C28 C30 1.415(17) . ?
C29 H29 0.9500 . ?
C29 C31 1.383(15) . ?
C30 H30 0.9500 . ?
C30 C32 1.386(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.363(16) . ?
C32 H32 0.9500 . ?
C33 C35 1.328(18) . ?
C33 As1 1.959(11) . ?
C35 H35 0.9500 . ?
C35 C37 1.385(19) . ?
C36 H36 0.9500 . ?
O5 W2 1.992(8) . ?
O9 W2 2.007(7) . ?
O10 W2 2.169(7) . ?
O12 W3 1.993(8) . ?
O13 W3 2.144(8) . ?
C1 O2 1.332(13) . ?
C1 C2 1.426(16) . ?
O2 W1 1.984(7) . ?
O3 W1 2.153(8) . ?
O3 C2 1.303(13) . ?
C39 As2 1.893(11) . ?
C45 C46 1.370(16) . ?
C45 C47 1.403(17) . ?
C45 As2 1.923(11) . ?
C46 H46 0.9500 . ?
C46 C48 1.415(19) . ?
C47 H47 0.9500 . ?
C47 C49 1.359(18) . ?
C48 H48 0.9500 . ?
C48 C50 1.36(2) . ?
C51 C52 1.373(18) . ?
C51 C53 1.403(16) . ?
C51 As2 1.924(10) . ?
C52 H52 0.9500 . ?
C52 C54 1.42(2) . ?
C53 H53 0.9500 . ?
C57 C58 1.386(17) . ?
C57 C59 1.396(16) . ?
C57 As2 1.908(11) . ?
C58 H58 0.9500 . ?
C58 C60 1.394(19) . ?
C59 H59 0.9500 . ?
C59 C61 1.389(17) . ?
C60 H60 0.9500 . ?
C60 C62 1.365(19) . ?
C61 H61 0.9500 . ?
C61 C62 1.383(17) . ?
C62 H62 0.9500 . ?
As3 C63A 1.990(19) 7_557 ?
As3 C63A 1.990(11) . ?
As3 C63B 1.86(2) 7_557 ?
As3 C63B 1.862(14) . ?
As3 C69A 1.98(4) . ?
As3 C69A 1.98(4) 7_557 ?
As3 C69B 1.77(3) 7_557 ?
As3 C69B 1.77(3) . ?
C54 H54 0.9500 . ?
C54 C56 1.39(2) . ?
C56 H56 0.9500 . ?
C42 H42 0.9500 . ?
C42 C44 1.383(19) . ?
C44 H44 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.382(19) . ?
C50 H50 0.9500 . ?
C37 H37 0.9500 . ?
C68A H68A 0.9500 . ?
C68A C67A 1.3900 . ?
C68A C63A 1.3900 . ?
C67A H67A 0.9500 . ?
C67A C66A 1.3900 . ?
C66A H66A 0.9500 . ?
C66A C65A 1.3900 . ?
C65A H65A 0.9500 . ?
C65A C64A 1.3900 . ?
C64A H64A 0.9500 . ?
C64A C63A 1.3900 . ?
C64B H64B 0.9500 . ?
C64B C65B 1.3900 . ?
C64B C63B 1.3900 . ?
C65B H65B 0.9500 . ?
C65B C66B 1.3900 . ?
C66B H66B 0.9500 . ?
C66B C67B 1.3900 . ?
C67B H67B 0.9500 . ?
C67B C68B 1.3900 . ?
C68B H68B 0.9500 . ?
C68B C63B 1.3900 . ?
C69A C70A 1.37(5) . ?
C69A C74A 1.35(6) . ?
C70A H70A 0.9500 . ?
C70A C71A 1.38(5) . ?
C72A H72A 0.9500 . ?
C72A C71A 1.47(6) . ?
C72A C73A 1.44(6) . ?
C71A H71A 0.9500 . ?
C73A H73A 0.9500 . ?
C73A C74A 1.44(6) . ?
C74A H74A 0.9500 . ?
C71B H71B 0.9500 . ?
C71B C72B 1.47(4) . ?
C71B C70B 1.37(4) . ?
C74B H74B 0.9500 . ?
C74B C73B 1.39(4) . ?
C74B C69B 1.35(4) . ?
C73B H73B 0.9500 . ?
C73B C72B 1.35(4) . ?
C72B H72B 0.9500 . ?
C70B H70B 0.9500 . ?
C70B C69B 1.41(4) . ?
O14 H14 0.8400 . ?
O14 C63 1.48(2) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C3 H3 119.9 . . ?
C1 C3 H3 119.9 . . ?
C1 C3 C5 120.3(11) . . ?
C6 C4 H4 121.8 . . ?
C6 C4 C2 116.3(11) . . ?
C2 C4 H4 121.8 . . ?
C4 C6 C5 123.2(11) . . ?
O4 C6 C4 115.9(10) . . ?
O4 C6 C5 120.8(10) . . ?
C9 C11 H11 121.3 . . ?
C9 C11 C13 117.4(10) . . ?
C13 C11 H11 121.3 . . ?
C14 C16 H16 121.5 . . ?
C14 C16 C18 117.1(9) . . ?
C18 C16 H16 121.5 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C36 119.2(12) . . ?
C36 C34 H34 120.4 . . ?
C36 C38 H38 119.4 . . ?
C36 C38 C37 121.2(13) . . ?
C37 C38 H38 119.4 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C42 120.1(13) . . ?
C42 C40 H40 120.0 . . ?
C43 C41 H41 120.1 . . ?
C43 C41 C39 119.8(11) . . ?
C39 C41 H41 120.1 . . ?
C41 C43 H43 119.4 . . ?
C41 C43 C44 121.2(12) . . ?
C44 C43 H43 119.4 . . ?
C53 C55 H55 118.6 . . ?
C53 C55 C56 122.7(13) . . ?
C56 C55 H55 118.6 . . ?
C13 O6 W2 114.3(6) . . ?
C3 C5 C6 118.4(10) . . ?
C3 C5 C7 123.6(11) . . ?
C7 C5 C6 118.0(10) . . ?
C5 C7 H7 119.4 . . ?
C8 C7 C5 121.1(10) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 118.6(10) . . ?
C7 C8 C10 124.0(10) . . ?
C9 C8 C10 117.4(10) . . ?
C11 C9 C8 123.9(10) . . ?
O4 C9 C11 115.6(10) . . ?
O4 C9 C8 120.5(10) . . ?
C8 C10 H10 120.0 . . ?
C12 C10 C8 120.1(10) . . ?
C12 C10 H10 120.0 . . ?
C10 C12 C13 121.9(10) . . ?
C10 C12 O5 123.9(10) . . ?
O5 C12 C13 114.2(9) . . ?
C11 C13 C12 119.2(10) . . ?
O6 C13 C11 124.8(10) . . ?
O6 C13 C12 116.0(9) . . ?
C16 C14 C15 121.6(9) . . ?
O10 C14 C16 123.3(10) . . ?
O10 C14 C15 115.1(9) . . ?
C17 C15 C14 119.7(9) . . ?
O9 C15 C14 114.1(8) . . ?
O9 C15 C17 126.2(9) . . ?
C15 C17 H17 119.7 . . ?
C15 C17 C19 120.6(9) . . ?
C19 C17 H17 119.7 . . ?
C16 C18 C19 123.6(10) . . ?
O11 C18 C16 115.5(9) . . ?
O11 C18 C19 120.9(9) . . ?
C18 C19 C17 117.4(9) . . ?
C18 C19 C20 118.4(10) . . ?
C20 C19 C17 124.2(9) . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C22 120.7(10) . . ?
C22 C20 H20 119.6 . . ?
C24 C21 C22 122.6(10) . . ?
O11 C21 C22 121.5(10) . . ?
O11 C21 C24 115.9(10) . . ?
C20 C22 C21 117.1(9) . . ?
C23 C22 C20 124.4(10) . . ?
C23 C22 C21 118.4(10) . . ?
C22 C23 H23 120.2 . . ?
C26 C23 C22 119.6(10) . . ?
C26 C23 H23 120.2 . . ?
C21 C24 H24 121.0 . . ?
C21 C24 C25 118.0(11) . . ?
C25 C24 H24 121.0 . . ?
C26 C25 C24 119.6(11) . . ?
O13 C25 C24 122.7(11) . . ?
O13 C25 C26 117.7(10) . . ?
C23 C26 C25 121.8(10) . . ?
O12 C26 C23 126.1(10) . . ?
O12 C26 C25 112.1(10) . . ?
C28 C27 C29 121.4(10) . . ?
C28 C27 As1 119.6(9) . . ?
C29 C27 As1 118.8(8) . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C30 120.8(11) . . ?
C30 C28 H28 119.6 . . ?
C27 C29 H29 121.3 . . ?
C31 C29 C27 117.3(10) . . ?
C31 C29 H29 121.3 . . ?
C28 C30 H30 121.2 . . ?
C32 C30 C28 117.5(11) . . ?
C32 C30 H30 121.2 . . ?
C29 C31 H31 118.8 . . ?
C32 C31 C29 122.5(12) . . ?
C32 C31 H31 118.8 . . ?
C30 C32 H32 119.8 . . ?
C31 C32 C30 120.4(12) . . ?
C31 C32 H32 119.8 . . ?
C34 C33 As1 115.7(9) . . ?
C35 C33 C34 122.9(11) . . ?
C35 C33 As1 121.3(9) . . ?
C33 C35 H35 120.9 . . ?
C33 C35 C37 118.3(13) . . ?
C37 C35 H35 120.9 . . ?
C34 C36 H36 121.0 . . ?
C38 C36 C34 117.9(12) . . ?
C38 C36 H36 121.0 . . ?
C6 O4 C9 120.9(9) . . ?
C12 O5 W2 119.8(7) . . ?
C15 O9 W2 120.4(6) . . ?
C14 O10 W2 115.4(6) . . ?
C21 O11 C18 121.3(8) . . ?
C26 O12 W3 120.0(7) . . ?
C25 O13 W3 114.2(7) . . ?
C27 As1 C27 107.8(7) . 7_556 ?
C27 As1 C33 108.3(5) 7_556 . ?
C27 As1 C33 109.5(5) 7_556 7_556 ?
C27 As1 C33 108.3(5) . 7_556 ?
C27 As1 C33 109.5(5) . . ?
C33 As1 C33 113.3(6) . 7_556 ?
O7 W2 O6 163.0(3) . . ?
O7 W2 O5 92.1(3) . . ?
O7 W2 O9 103.4(3) . . ?
O7 W2 O10 89.2(3) . . ?
O8 W2 O6 91.2(3) . . ?
O8 W2 O7 103.4(4) . . ?
O8 W2 O5 104.5(4) . . ?
O8 W2 O9 91.0(3) . . ?
O8 W2 O10 163.2(3) . . ?
O5 W2 O6 75.6(3) . . ?
O5 W2 O9 155.0(3) . . ?
O5 W2 O10 85.8(3) . . ?
O9 W2 O6 84.7(3) . . ?
O9 W2 O10 75.1(3) . . ?
O10 W2 O6 78.3(3) . . ?
O775 W3 O775 103.9(7) . 7_557 ?
O775 W3 O12 105.7(4) . 7_557 ?
O775 W3 O12 105.7(4) 7_557 . ?
O775 W3 O12 91.6(4) . . ?
O775 W3 O12 91.6(4) 7_557 7_557 ?
O775 W3 O13 162.8(4) . . ?
O775 W3 O13 162.8(4) 7_557 7_557 ?
O775 W3 O13 90.2(4) . 7_557 ?
O775 W3 O13 90.2(4) 7_557 . ?
O12 W3 O12 152.0(4) 7_557 . ?
O12 W3 O13 74.9(3) . . ?
O12 W3 O13 83.4(3) . 7_557 ?
O12 W3 O13 83.4(3) 7_557 . ?
O12 W3 O13 74.9(3) 7_557 7_557 ?
O13 W3 O13 77.8(6) . 7_557 ?
C3 C1 C2 120.7(11) . . ?
O2 C1 C3 125.2(11) . . ?
O2 C1 C2 114.0(9) . . ?
C1 O2 W1 119.2(7) . . ?
C2 O3 W1 113.3(7) . . ?
O1 W1 O1 103.0(7) 7_557 . ?
O1 W1 O2 90.5(4) . 7_557 ?
O1 W1 O2 106.8(4) . . ?
O1 W1 O2 90.5(4) 7_557 . ?
O1 W1 O2 106.8(4) 7_557 7_557 ?
O1 W1 O3 90.0(4) 7_557 7_557 ?
O1 W1 O3 90.0(4) . . ?
O1 W1 O3 163.5(4) . 7_557 ?
O1 W1 O3 163.5(4) 7_557 . ?
O2 W1 O2 152.4(4) . 7_557 ?
O2 W1 O3 82.9(3) 7_557 . ?
O2 W1 O3 75.9(3) . . ?
O2 W1 O3 82.9(3) . 7_557 ?
O2 W1 O3 75.9(3) 7_557 7_557 ?
O3 W1 O3 79.3(4) 7_557 . ?
C40 C39 C41 119.6(11) . . ?
C40 C39 As2 118.9(9) . . ?
C41 C39 As2 121.3(8) . . ?
C46 C45 C47 122.3(12) . . ?
C46 C45 As2 118.9(9) . . ?
C47 C45 As2 118.7(9) . . ?
C45 C46 H46 121.3 . . ?
C45 C46 C48 117.4(12) . . ?
C48 C46 H46 121.3 . . ?
C45 C47 H47 120.5 . . ?
C49 C47 C45 118.9(12) . . ?
C49 C47 H47 120.5 . . ?
C46 C48 H48 120.1 . . ?
C50 C48 C46 119.8(11) . . ?
C50 C48 H48 120.1 . . ?
C52 C51 C53 121.5(11) . . ?
C52 C51 As2 118.3(10) . . ?
C53 C51 As2 120.2(9) . . ?
C51 C52 H52 121.5 . . ?
C51 C52 C54 117.0(14) . . ?
C54 C52 H52 121.5 . . ?
C55 C53 C51 119.0(12) . . ?
C55 C53 H53 120.5 . . ?
C51 C53 H53 120.5 . . ?
C58 C57 C59 120.7(11) . . ?
C58 C57 As2 120.8(9) . . ?
C59 C57 As2 118.2(9) . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C60 120.0(12) . . ?
C60 C58 H58 120.0 . . ?
C57 C59 H59 120.6 . . ?
C61 C59 C57 118.8(11) . . ?
C61 C59 H59 120.6 . . ?
C58 C60 H60 120.7 . . ?
C62 C60 C58 118.7(12) . . ?
C62 C60 H60 120.7 . . ?
C59 C61 H61 120.2 . . ?
C62 C61 C59 119.5(12) . . ?
C62 C61 H61 120.2 . . ?
C60 C62 C61 122.2(12) . . ?
C60 C62 H62 118.9 . . ?
C61 C62 H62 118.9 . . ?
C39 As2 C45 111.8(5) . . ?
C39 As2 C51 106.9(5) . . ?
C39 As2 C57 108.4(5) . . ?
C45 As2 C51 107.9(5) . . ?
C57 As2 C45 111.3(5) . . ?
C57 As2 C51 110.3(5) . . ?
C4 C2 C1 120.7(10) . . ?
O3 C2 C4 122.9(11) . . ?
O3 C2 C1 116.3(10) . . ?
C63A As3 C63A 132.2(19) . 7_557 ?
C63B As3 C63A 110.4(17) . 7_557 ?
C63B As3 C63A 26.7(18) 7_557 7_557 ?
C63B As3 C63B 95.5(16) 7_557 . ?
C63B As3 C69A 107.6(11) . 7_557 ?
C63B As3 C69A 130.0(18) 7_557 7_557 ?
C69A As3 C63A 103.5(11) . . ?
C69A As3 C63A 109.6(18) . 7_557 ?
C69A As3 C63A 103.5(16) 7_557 7_557 ?
C69A As3 C63A 109.6(11) 7_557 . ?
C69A As3 C69A 91(2) 7_557 . ?
C69B As3 C63A 109.1(16) . 7_557 ?
C69B As3 C63A 91.2(14) 7_557 7_557 ?
C69B As3 C63B 115.8(11) . . ?
C69B As3 C63B 98.2(11) 7_557 . ?
C69B As3 C63B 98.2(18) . 7_557 ?
C69B As3 C63B 115.8(18) 7_557 7_557 ?
C69B As3 C69A 19.8(13) 7_557 7_557 ?
C69B As3 C69A 109.7(18) . 7_557 ?
C69B As3 C69B 129(2) . 7_557 ?
C52 C54 H54 119.2 . . ?
C56 C54 C52 121.6(14) . . ?
C56 C54 H54 119.2 . . ?
C55 C56 C54 118.2(13) . . ?
C55 C56 H56 120.9 . . ?
C54 C56 H56 120.9 . . ?
C40 C42 H42 119.5 . . ?
C40 C42 C44 120.9(14) . . ?
C44 C42 H42 119.5 . . ?
C43 C44 C42 118.2(12) . . ?
C43 C44 H44 120.9 . . ?
C42 C44 H44 120.9 . . ?
C47 C49 H49 120.1 . . ?
C47 C49 C50 119.8(14) . . ?
C50 C49 H49 120.1 . . ?
C48 C50 C49 121.7(13) . . ?
C48 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C38 C37 C35 120.2(14) . . ?
C38 C37 H37 119.9 . . ?
C35 C37 H37 119.9 . . ?
C67A C68A H68A 120.0 . . ?
C67A C68A C63A 120.0 . . ?
C63A C68A H68A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C67A C66A H66A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C65A C64A C63A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C68A C63A As3 116.5(8) . . ?
C64A C63A As3 123.5(8) . . ?
C64A C63A C68A 120.0 . . ?
C65B C64B H64B 120.0 . . ?
C65B C64B C63B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
C66B C65B C64B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C65B C66B C67B 120.0 . . ?
C67B C66B H66B 120.0 . . ?
C66B C67B H67B 120.0 . . ?
C68B C67B C66B 120.0 . . ?
C68B C67B H67B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
C63B C68B C67B 120.0 . . ?
C63B C68B H68B 120.0 . . ?
C64B C63B As3 118.1(10) . . ?
C68B C63B As3 121.2(10) . . ?
C68B C63B C64B 120.0 . . ?
C70A C69A As3 119(3) . . ?
C74A C69A As3 118(3) . . ?
C74A C69A C70A 122(4) . . ?
C69A C70A H70A 117.4 . . ?
C69A C70A C71A 125(4) . . ?
C71A C70A H70A 117.4 . . ?
C71A C72A H72A 117.4 . . ?
C73A C72A H72A 117.4 . . ?
C73A C72A C71A 125(4) . . ?
C70A C71A C72A 112(4) . . ?
C70A C71A H71A 124.0 . . ?
C72A C71A H71A 124.0 . . ?
C72A C73A H73A 122.5 . . ?
C72A C73A C74A 115(4) . . ?
C74A C73A H73A 122.5 . . ?
C69A C74A C73A 120(4) . . ?
C69A C74A H74A 119.9 . . ?
C73A C74A H74A 119.9 . . ?
C72B C71B H71B 121.7 . . ?
C70B C71B H71B 121.7 . . ?
C70B C71B C72B 117(3) . . ?
C73B C74B H74B 120.5 . . ?
C69B C74B H74B 120.5 . . ?
C69B C74B C73B 119(3) . . ?
C74B C73B H73B 117.8 . . ?
C72B C73B C74B 124(3) . . ?
C72B C73B H73B 117.8 . . ?
C71B C72B H72B 121.3 . . ?
C73B C72B C71B 117(3) . . ?
C73B C72B H72B 121.3 . . ?
C71B C70B H70B 118.6 . . ?
C71B C70B C69B 123(3) . . ?
C69B C70B H70B 118.6 . . ?
C74B C69B As3 118(2) . . ?
C74B C69B C70B 119(3) . . ?
C70B C69B As3 122(2) . . ?
C63 O14 H14 109.5 . . ?
O14 C63 H63A 109.5 . . ?
O14 C63 H63B 109.5 . . ?
O14 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?

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
C3 C5 C7 C8 177.6(11) . . . . ?
C3 C1 O2 W1 167.5(10) . . . . ?
C3 C1 C2 C4 6.2(18) . . . . ?
C3 C1 C2 O3 -176.5(11) . . . . ?
C4 C6 C5 C3 3.4(17) . . . . ?
C4 C6 C5 C7 -175.2(11) . . . . ?
C4 C6 O4 C9 178.4(10) . . . . ?
C6 C4 C2 C1 -5.2(17) . . . . ?
C6 C4 C2 O3 177.7(11) . . . . ?
C6 C5 C7 C8 -3.9(16) . . . . ?
C11 C9 O4 C6 176.8(10) . . . . ?
C16 C14 C15 C17 -0.1(16) . . . . ?
C16 C14 C15 O9 179.6(10) . . . . ?
C16 C14 O10 W2 -179.9(9) . . . . ?
C16 C18 C19 C17 1.1(16) . . . . ?
C16 C18 C19 C20 179.3(10) . . . . ?
C16 C18 O11 C21 179.7(11) . . . . ?
C34 C33 C35 C37 -2(3) . . . . ?
C40 C39 As2 C45 107.2(11) . . . . ?
C40 C39 As2 C51 -134.8(11) . . . . ?
C40 C39 As2 C57 -15.9(12) . . . . ?
C40 C42 C44 C43 -2(2) . . . . ?
C41 C43 C44 C42 -2(2) . . . . ?
C41 C39 As2 C45 -67.5(11) . . . . ?
C41 C39 As2 C51 50.5(11) . . . . ?
C41 C39 As2 C57 169.4(9) . . . . ?
C43 C41 C39 C40 1.1(19) . . . . ?
C43 C41 C39 As2 175.7(10) . . . . ?
C5 C3 C1 O2 -178.8(11) . . . . ?
C5 C3 C1 C2 -2.1(18) . . . . ?
C5 C6 O4 C9 1.3(15) . . . . ?
C5 C7 C8 C9 3.1(16) . . . . ?
C5 C7 C8 C10 -177.8(11) . . . . ?
C7 C8 C9 C11 -178.9(11) . . . . ?
C7 C8 C9 O4 -0.1(16) . . . . ?
C7 C8 C10 C12 -178.1(11) . . . . ?
C8 C9 O4 C6 -2.1(15) . . . . ?
C8 C10 C12 C13 -1.8(16) . . . . ?
C8 C10 C12 O5 -179.7(10) . . . . ?
C9 C11 C13 O6 -175.7(10) . . . . ?
C9 C11 C13 C12 3.0(16) . . . . ?
C9 C8 C10 C12 1.0(16) . . . . ?
C10 C8 C9 C11 1.9(16) . . . . ?
C10 C8 C9 O4 -179.3(10) . . . . ?
C10 C12 C13 C11 -0.3(16) . . . . ?
C10 C12 C13 O6 178.5(10) . . . . ?
C10 C12 O5 W2 -177.5(8) . . . . ?
C13 C11 C9 C8 -3.9(17) . . . . ?
C13 C11 C9 O4 177.2(10) . . . . ?
C13 C12 O5 W2 4.4(12) . . . . ?
C14 C16 C18 C19 -1.7(17) . . . . ?
C14 C16 C18 O11 178.1(10) . . . . ?
C14 C15 C17 C19 -0.5(15) . . . . ?
C14 C15 O9 W2 1.2(11) . . . . ?
C15 C14 O10 W2 1.4(12) . . . . ?
C15 C17 C19 C18 0.0(15) . . . . ?
C15 C17 C19 C20 -178.1(10) . . . . ?
C17 C15 O9 W2 -179.1(8) . . . . ?
C17 C19 C20 C22 -179.4(10) . . . . ?
C18 C16 C14 C15 1.2(17) . . . . ?
C18 C16 C14 O10 -177.5(10) . . . . ?
C18 C19 C20 C22 2.6(15) . . . . ?
C19 C18 O11 C21 -0.5(16) . . . . ?
C19 C20 C22 C21 -3.6(15) . . . . ?
C19 C20 C22 C23 -179.6(10) . . . . ?
C20 C22 C23 C26 178.6(10) . . . . ?
C21 C22 C23 C26 2.6(15) . . . . ?
C21 C24 C25 C26 -3(2) . . . . ?
C21 C24 C25 O13 179.9(13) . . . . ?
C22 C21 C24 C25 3(2) . . . . ?
C22 C21 O11 C18 -0.6(17) . . . . ?
C22 C23 C26 C25 -2.7(16) . . . . ?
C22 C23 C26 O12 -179.6(10) . . . . ?
C23 C26 O12 W3 170.7(8) . . . . ?
C24 C21 C22 C20 -179.0(12) . . . . ?
C24 C21 C22 C23 -2.7(17) . . . . ?
C24 C21 O11 C18 -179.1(11) . . . . ?
C24 C25 C26 C23 2.7(18) . . . . ?
C24 C25 C26 O12 -180.0(11) . . . . ?
C24 C25 O13 W3 -173.2(11) . . . . ?
C25 C26 O12 W3 -6.6(12) . . . . ?
C26 C25 O13 W3 9.3(15) . . . . ?
C27 C28 C30 C32 1.2(17) . . . . ?
C27 C29 C31 C32 0.6(17) . . . . ?
C28 C27 C29 C31 -2.0(17) . . . . ?
C28 C27 As1 C27 -142.0(11) . . . 7_556 ?
C28 C27 As1 C33 99.6(10) . . . 7_556 ?
C28 C27 As1 C33 -24.4(11) . . . . ?
C28 C30 C32 C31 -2.6(17) . . . . ?
C29 C27 C28 C30 1.1(18) . . . . ?
C29 C27 As1 C27 43.9(8) . . . 7_556 ?
C29 C27 As1 C33 -74.5(10) . . . 7_556 ?
C29 C27 As1 C33 161.5(8) . . . . ?
C29 C31 C32 C30 1.7(18) . . . . ?
C33 C34 C36 C38 5(3) . . . . ?
C33 C35 C37 C38 5(3) . . . . ?
C36 C34 C33 C35 -3(3) . . . . ?
C36 C34 C33 As1 178.5(12) . . . . ?
C36 C38 C37 C35 -3(3) . . . . ?
O4 C6 C5 C3 -179.7(11) . . . . ?
O4 C6 C5 C7 1.7(16) . . . . ?
O5 C12 C13 C11 177.8(10) . . . . ?
O5 C12 C13 O6 -3.3(14) . . . . ?
O9 C15 C17 C19 179.9(9) . . . . ?
O10 C14 C15 C17 178.6(9) . . . . ?
O10 C14 C15 O9 -1.7(13) . . . . ?
O11 C18 C19 C17 -178.7(9) . . . . ?
O11 C18 C19 C20 -0.5(15) . . . . ?
O11 C21 C22 C20 2.6(16) . . . . ?
O11 C21 C22 C23 178.9(10) . . . . ?
O11 C21 C24 C25 -178.8(12) . . . . ?
O13 C25 C26 C23 -179.8(11) . . . . ?
O13 C25 C26 O12 -2.4(16) . . . . ?
As1 C27 C28 C30 -172.8(9) . . . . ?
As1 C27 C29 C31 172.0(8) . . . . ?
As1 C33 C35 C37 176.5(15) . . . . ?
W2 O6 C13 C11 179.7(9) . . . . ?
W2 O6 C13 C12 0.9(12) . . . . ?
C1 C3 C5 C6 -2.5(18) . . . . ?
C1 C3 C5 C7 176.0(12) . . . . ?
O2 C1 C2 C4 -176.8(11) . . . . ?
O2 C1 C2 O3 0.5(15) . . . . ?
W1 O3 C2 C4 -175.3(9) . . . . ?
W1 O3 C2 C1 7.5(13) . . . . ?
C39 C40 C42 C44 5(3) . . . . ?
C39 C41 C43 C44 2.6(19) . . . . ?
C45 C46 C48 C50 -3(2) . . . . ?
C45 C47 C49 C50 -1(2) . . . . ?
C46 C45 C47 C49 -0.4(19) . . . . ?
C46 C48 C50 C49 1(2) . . . . ?
C47 C45 C46 C48 2.3(19) . . . . ?
C47 C49 C50 C48 1(2) . . . . ?
C51 C52 C54 C56 2(3) . . . . ?
C52 C51 C53 C55 2.3(19) . . . . ?
C52 C54 C56 C55 0(3) . . . . ?
C53 C55 C56 C54 0(2) . . . . ?
C53 C51 C52 C54 -3(2) . . . . ?
C57 C58 C60 C62 3(2) . . . . ?
C57 C59 C61 C62 -0.4(18) . . . . ?
C58 C57 C59 C61 -1.9(17) . . . . ?
C58 C60 C62 C61 -5(2) . . . . ?
C59 C57 C58 C60 0.8(19) . . . . ?
C59 C61 C62 C60 4(2) . . . . ?
As2 C45 C46 C48 -174.5(9) . . . . ?
As2 C45 C47 C49 176.3(11) . . . . ?
As2 C51 C52 C54 176.9(12) . . . . ?
As2 C51 C53 C55 -177.3(9) . . . . ?
As2 C57 C58 C60 174.8(10) . . . . ?
As2 C57 C59 C61 -176.0(9) . . . . ?
C2 C4 C6 C5 0.5(17) . . . . ?
C2 C4 C6 O4 -176.5(10) . . . . ?
C2 C1 O2 W1 -9.4(13) . . . . ?
As3 C69A C70A C71A 180(3) . . . . ?
As3 C69A C74A C73A 178(3) . . . . ?
C56 C55 C53 C51 -0.7(19) . . . . ?
C42 C40 C39 C41 -5(2) . . . . ?
C42 C40 C39 As2 -179.7(13) . . . . ?
C37 C38 C36 C34 -2(3) . . . . ?
C68A C67A C66A C65A 0.0 . . . . ?
C67A C68A C63A As3 178.5(12) . . . . ?
C67A C68A C63A C64A 0.0 . . . . ?
C67A C66A C65A C64A 0.0 . . . . ?
C66A C65A C64A C63A 0.0 . . . . ?
C65A C64A C63A As3 -178.4(13) . . . . ?
C65A C64A C63A C68A 0.0 . . . . ?
C63A C68A C67A C66A 0.0 . . . . ?
C64B C65B C66B C67B 0.0 . . . . ?
C65B C64B C63B As3 -170.3(14) . . . . ?
C65B C64B C63B C68B 0.0 . . . . ?
C65B C66B C67B C68B 0.0 . . . . ?
C66B C67B C68B C63B 0.0 . . . . ?
C67B C68B C63B As3 170.0(15) . . . . ?
C67B C68B C63B C64B 0.0 . . . . ?
C63B As3 C63B C64B -17.1(19) 7_557 . . . ?
C63B As3 C63B C68B 173(3) 7_557 . . . ?
C63B As3 C69B C74B 12(3) . . . . ?
C63B As3 C69B C74B 112(3) 7_557 . . . ?
C63B As3 C69B C70B -159(2) . . . . ?
C63B As3 C69B C70B -59(3) 7_557 . . . ?
C63B C64B C65B C66B 0.0 . . . . ?
C69A C70A C71A C72A 2(6) . . . . ?
C70A C69A C74A C73A -3(7) . . . . ?
C72A C73A C74A C69A 3(6) . . . . ?
C71A C72A C73A C74A 0(6) . . . . ?
C73A C72A C71A C70A -2(6) . . . . ?
C74A C69A C70A C71A 1(7) . . . . ?
C71B C70B C69B As3 -179(3) . . . . ?
C71B C70B C69B C74B 11(5) . . . . ?
C74B C73B C72B C71B -4(5) . . . . ?
C73B C74B C69B As3 -178(2) . . . . ?
C73B C74B C69B C70B -7(4) . . . . ?
C72B C71B C70B C69B -10(5) . . . . ?
C70B C71B C72B C73B 7(5) . . . . ?
C69B As3 C63B C64B -134.2(15) 7_557 . . . ?
C69B As3 C63B C64B 84.8(16) . . . . ?
C69B As3 C63B C68B 55.6(15) 7_557 . . . ?
C69B As3 C63B C68B -85.4(16) . . . . ?
C69B As3 C69B C74B -115(3) 7_557 . . . ?
C69B As3 C69B C70B 75(3) 7_557 . . . ?
C69B C74B C73B C72B 4(5) . . . . ?

_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 -0.083 0.222 0.917 144.9 41.2 '1 methanol;2 water'
2 0.083 0.778 0.417 144.9 39.9 '1 methanol;2 water'
3 0.222 0.917 0.083 144.9 38.0 '1 methanol;2 water'
4 0.278 0.417 0.167 144.9 40.8 '1 methanol;2 water'
5 0.417 0.278 0.833 144.9 38.4 '1 methanol;2 water'
6 0.583 0.722 0.333 144.9 38.5 '1 methanol;2 water'
7 0.722 0.583 0.667 144.9 40.0 '1 methanol;2 water'
8 0.778 0.083 0.583 144.9 39.3 '1 methanol;2 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo4l4asph4
_database_code_depnum_ccdc_archive 'CCDC 2003526'
loop_
_audit_author_name
_audit_author_address
'Brendan Abrahams'
;University of Melbourne
Australia
;
_audit_update_record             
;
2020-06-21 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_mo4l4asph4          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O16 Check 
RESPONSE: Hydrogen atoms could not be confidently assigned.
;
_vrf_PLAT430_mo4l4asph4          
;
PROBLEM: Short Inter D...A Contact  O9       ..O16      .       2.70 Ang.  
RESPONSE: This contact is likely to be a hydrogen bond but the quality 
of the data did not allow hydrogen atoms to be assigned.
;
_vrf_PLAT987_mo4l4asph4          
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: The Flack value of 0.018 is considered satisfactory.
;
# end Validation Reply Form
_audit_creation_date             2020-06-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a32 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            (AsPh4)4[(MoO2)4(9HL)4].3MeOH.4H2O
_chemical_name_systematic        ?
_chemical_formula_moiety         
'4(C24 H20 As), C52 H20 Mo4 O28, 4(H2 O), 3(C H4 O)'
_chemical_formula_sum            'C151 H120 As4 Mo4 O35'
_chemical_formula_weight         3177.90
_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'
As As 0.0499 2.0058 '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'
O O 0.0106 0.0060 '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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   30.135(4)
_cell_length_b                   30.135(4)
_cell_length_c                   14.809(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13448(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5561
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.7553
_cell_measurement_theta_min      0.8144
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.871
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   None
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             6424
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            228684
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.925
_diffrn_reflns_theta_min         0.956
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   ?
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                14223
_reflns_number_total             16126
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Flack x determined using 5759 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         16126
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.031
_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)+(0.0539P)²+21.3593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1191
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 C64B, C65B, C66B, C67B, C69B, C68B, C69A, C64A, C65A, C66A, C67A, C70A, C75A,
 C74A, C73A, C72A, C71A, C72B, C71B, C73B, C74B, C75B, C70B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Others
 Fixed Sof: C65A(0.5) H65A(0.5) C64A(0.5) C69A(0.5) H69A(0.5) C68A(0.5)
 H68A(0.5) C67A(0.5) H67A(0.5) C66A(0.5) H66A(0.5) C64B(0.5) C65B(0.5)
 H65B(0.5) C66B(0.5) H66B(0.5) C67B(0.5) H67B(0.5) C69B(0.5) H69B(0.5)
 C68B(0.5) H68B(0.5) C70B(0.5) C75B(0.5) H75B(0.5) C74B(0.5) H74B(0.5)
 C73B(0.5) H73B(0.5) C72B(0.5) H72B(0.5) C71B(0.5) H71B(0.5) C70A(0.5)
 C75A(0.5) H75A(0.5) C74A(0.5) H74A(0.5) C73A(0.5) H73A(0.5) C72A(0.5)
 H72A(0.5) C71A(0.5) H71A(0.5)
4.a Free rotating group:
 O15(H15A,H15B)
4.b Aromatic/amide H refined with riding coordinates:
 C65A(H65A), C69A(H69A), C68A(H68A), C67A(H67A), C66A(H66A), C65B(H65B),
 C66B(H66B), C67B(H67B), C69B(H69B), C68B(H68B), C75B(H75B), C74B(H74B),
 C73B(H73B), C72B(H72B), C71B(H71B), C75A(H75A), C74A(H74A), C73A(H73A),
 C72A(H72A), C71A(H71A), C42(H42), C3(H3), C4(H4), C7(H7), C53(H53), C10(H10),
 C11(H11), C56(H56), C16(H16), C17(H17), C51(H51), C61(H61), C23(H23), C24(H24),
  C62(H62), C35(H35), C37(H37), C33(H33), C49(H49), C59(H59), C32(H32),
 C41(H41), C57(H57), C44(H44), C47(H47), C60(H60), C48(H48), C39(H39), C30(H30),
  C63(H63), C31(H31), C36(H36), C29(H29), C43(H43), C50(H50), C54(H54),
 C38(H38), C55(H55), C45(H45), C20(H20)
;
_atom_sites_solution_hydrogens   mixed
_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
C65A C -0.0464(5) 0.0902(5) 0.0643(11) 0.055(3) Uani 0.5 1 d . . P A 1
H65A H -0.075334 0.084203 0.042138 0.066 Uiso 0.5 1 calc R U P A 1
C64A C -0.0405(5) 0.0934(6) 0.1514(12) 0.062(4) Uani 0.5 1 d . . P A 1
C69A C 0.0013(8) 0.1074(12) 0.187(2) 0.103(12) Uani 0.5 1 d . . P A 1
H69A H 0.004495 0.111316 0.250351 0.123 Uiso 0.5 1 calc R U P A 1
C68A C 0.0351(7) 0.1149(8) 0.135(3) 0.072(8) Uani 0.5 1 d . . P A 1
H68A H 0.062523 0.125562 0.157578 0.086 Uiso 0.5 1 calc R U P A 1
C67A C 0.0287(5) 0.1059(7) 0.0372(13) 0.072(5) Uani 0.5 1 d . . P A 1
H67A H 0.053428 0.107452 -0.002541 0.086 Uiso 0.5 1 calc R U P A 1
C66A C -0.0125(5) 0.0952(5) 0.0035(13) 0.058(3) Uani 0.5 1 d . . P A 1
H66A H -0.017264 0.091549 -0.059511 0.069 Uiso 0.5 1 calc R U P A 1
C64B C -0.0264(7) 0.0874(7) 0.2151(12) 0.073(4) Uani 0.5 1 d . . P A 2
C65B C -0.0078(7) 0.0470(7) 0.1964(13) 0.081(5) Uani 0.5 1 d . . P A 2
H65B H -0.022288 0.020135 0.212587 0.097 Uiso 0.5 1 calc R U P A 2
C66B C 0.0328(7) 0.0468(7) 0.1530(13) 0.076(4) Uani 0.5 1 d . . P A 2
H66B H 0.048119 0.019712 0.143125 0.092 Uiso 0.5 1 calc R U P A 2
C67B C 0.0501(8) 0.0847(9) 0.1255(16) 0.091(6) Uani 0.5 1 d . . P A 2
H67B H 0.077249 0.082227 0.093274 0.109 Uiso 0.5 1 calc R U P A 2
C69B C 0.0330(13) 0.1315(12) 0.138(3) 0.106(10) Uani 0.5 1 d . . P A 2
H69B H 0.046919 0.158027 0.117748 0.127 Uiso 0.5 1 calc R U P A 2
C68B C -0.0095(11) 0.1282(11) 0.187(3) 0.094(8) Uani 0.5 1 d . . P A 2
H68B H -0.025694 0.154537 0.199646 0.113 Uiso 0.5 1 calc R U P A 2
C70B C -0.1251(7) 0.0798(6) 0.1651(13) 0.061(4) Uani 0.5 1 d . . P A 2
C75B C -0.1134(6) 0.0897(7) 0.0789(12) 0.068(4) Uani 0.5 1 d . . P A 2
H75B H -0.084688 0.101704 0.068375 0.082 Uiso 0.5 1 calc R U P A 2
C74B C -0.1410(7) 0.0833(7) 0.0054(15) 0.079(5) Uani 0.5 1 d . . P A 2
H74B H -0.131901 0.090162 -0.054315 0.095 Uiso 0.5 1 calc R U P A 2
C73B C -0.1840(8) 0.0657(8) 0.0242(19) 0.096(6) Uani 0.5 1 d . . P A 2
H73B H -0.204142 0.060769 -0.024108 0.115 Uiso 0.5 1 calc R U P A 2
C72B C -0.1970(9) 0.0555(10) 0.113(2) 0.105(8) Uani 0.5 1 d . . P A 2
H72B H -0.226676 0.046246 0.123408 0.125 Uiso 0.5 1 calc R U P A 2
C71B C -0.1674(7) 0.0587(8) 0.1861(16) 0.085(6) Uani 0.5 1 d . . P A 2
H71B H -0.174495 0.047966 0.244671 0.103 Uiso 0.5 1 calc R U P A 2
C70A C -0.1410(6) 0.0989(11) 0.1777(13) 0.080(5) Uani 0.5 1 d . . P A -1
C75A C -0.1597(7) 0.1409(11) 0.1835(18) 0.110(7) Uani 0.5 1 d . . P A -1
H75A H -0.144902 0.161504 0.221493 0.132 Uiso 0.5 1 calc R U P A -1
C74A C -0.1985(7) 0.1567(12) 0.1391(19) 0.117(7) Uani 0.5 1 d . . P A -1
H74A H -0.210209 0.185795 0.145468 0.141 Uiso 0.5 1 calc R U P A -1
C73A C -0.2176(7) 0.1228(12) 0.0837(17) 0.115(7) Uani 0.5 1 d . . P A -1
H73A H -0.243588 0.129863 0.050453 0.139 Uiso 0.5 1 calc R U P A -1
C72A C -0.2001(8) 0.0791(14) 0.0750(16) 0.105(7) Uani 0.5 1 d . . P A -1
H72A H -0.213289 0.057242 0.037419 0.126 Uiso 0.5 1 calc R U P A -1
C71A C -0.1621(7) 0.0710(11) 0.1262(15) 0.098(6) Uani 0.5 1 d . . P A -1
H71A H -0.150267 0.041795 0.123075 0.118 Uiso 0.5 1 calc R U P A -1
C42 C -0.0199(3) 0.4455(3) -0.2885(6) 0.071(3) Uani 1 1 d . . . . .
H42 H -0.010153 0.462809 -0.338313 0.086 Uiso 1 1 calc R U . . .
As3 As -0.08750(4) 0.08750(4) 0.250000 0.0810(4) Uani 1 2 d S T P . .
C1 C 0.1454(2) 0.24213(19) 0.0864(4) 0.0400(12) Uani 1 1 d . . . . .
C2 C 0.1659(2) 0.2526(2) 0.0021(4) 0.0426(13) Uani 1 1 d . . . . .
C3 C 0.1388(2) 0.2746(2) 0.1496(5) 0.0402(13) Uani 1 1 d . . . . .
H3 H 0.124502 0.267538 0.204977 0.048 Uiso 1 1 calc R U . . .
C4 C 0.1803(2) 0.2958(2) -0.0157(4) 0.0455(15) Uani 1 1 d . . . . .
H4 H 0.194218 0.302918 -0.071422 0.055 Uiso 1 1 calc R U . . .
C52 C 0.1862(2) 0.7433(2) 0.2179(5) 0.0459(14) Uani 1 1 d . . . . .
C5 C 0.1531(2) 0.3185(2) 0.1333(4) 0.0392(12) Uani 1 1 d . . . . .
C6 C 0.1738(2) 0.3277(2) 0.0487(4) 0.0408(13) Uani 1 1 d . . . . .
C7 C 0.1476(2) 0.3541(2) 0.1935(4) 0.0423(13) Uani 1 1 d . . . . .
H7 H 0.133944 0.348812 0.250307 0.051 Uiso 1 1 calc R U . . .
C8 C 0.1826(2) 0.4036(2) 0.0872(4) 0.0398(13) Uani 1 1 d . . . . .
C53 C 0.1608(3) 0.7764(3) 0.1826(7) 0.070(2) Uani 1 1 d . . . . .
H53 H 0.172909 0.805148 0.173556 0.084 Uiso 1 1 calc R U . . .
C9 C 0.1617(2) 0.3969(2) 0.1721(4) 0.0391(12) Uani 1 1 d . . . . .
C10 C 0.1562(2) 0.4349(2) 0.2279(4) 0.0397(13) Uani 1 1 d . . . . .
H10 H 0.141781 0.432121 0.284671 0.048 Uiso 1 1 calc R U . . .
C11 C 0.1987(2) 0.4442(2) 0.0579(4) 0.0421(13) Uani 1 1 d . . . . .
H11 H 0.212799 0.447158 0.000904 0.050 Uiso 1 1 calc R U . . .
C12 C 0.1715(2) 0.47494(19) 0.2006(4) 0.0390(12) Uani 1 1 d . . . . .
C13 C 0.1934(2) 0.48034(19) 0.1145(4) 0.0394(12) Uani 1 1 d . . . . .
C14 C 0.2905(2) 0.5632(2) 0.1973(5) 0.0453(14) Uani 1 1 d . . . . .
C15 C 0.2789(2) 0.5972(2) 0.1339(5) 0.0442(14) Uani 1 1 d . . . . .
C56 C 0.1257(3) 0.6925(3) 0.2039(6) 0.0568(18) Uani 1 1 d . . . . .
H56 H 0.113836 0.663459 0.211056 0.068 Uiso 1 1 calc R U . . .
C16 C 0.3099(2) 0.6173(2) 0.0820(5) 0.0452(14) Uani 1 1 d . . . . .
H16 H 0.301229 0.639240 0.039336 0.054 Uiso 1 1 calc R U . . .
C17 C 0.3349(3) 0.5505(2) 0.2069(5) 0.0517(17) Uani 1 1 d . . . . .
H17 H 0.343205 0.528012 0.248610 0.062 Uiso 1 1 calc R U . . .
C28 C 0.0193(2) 0.2973(2) -0.1043(4) 0.0429(13) Uani 1 1 d . . . . .
C18 C 0.3555(2) 0.6057(2) 0.0912(4) 0.0457(14) Uani 1 1 d . . . . .
C19 C 0.3661(2) 0.5713(2) 0.1543(4) 0.0464(14) Uani 1 1 d . . . . .
C51 C 0.0369(2) 0.3495(3) 0.0882(4) 0.0472(14) Uani 1 1 d . . . . .
H51 H 0.035878 0.318469 0.077267 0.057 Uiso 1 1 calc R U . . .
O11 O 0.40882(17) 0.55714(16) 0.1631(3) 0.0502(11) Uani 1 1 d . . . . .
C61 C 0.2705(2) 0.6582(2) 0.4920(5) 0.0432(13) Uani 1 1 d . . . . .
H61 H 0.273462 0.638483 0.541695 0.052 Uiso 1 1 calc R U . . .
C58 C 0.2608(2) 0.7148(2) 0.3490(4) 0.0408(13) Uani 1 1 d . . . . .
C21 C 0.4337(3) 0.6132(2) 0.0560(5) 0.0511(16) Uani 1 1 d . . . . .
C22 C 0.4425(2) 0.5781(2) 0.1173(5) 0.0489(16) Uani 1 1 d . . . . .
C23 C 0.4695(2) 0.6341(2) 0.0127(6) 0.0567(18) Uani 1 1 d . . . . .
H23 H 0.464382 0.658315 -0.027139 0.068 Uiso 1 1 calc R U . . .
C24 C 0.4844(3) 0.5618(3) 0.1319(5) 0.0547(18) Uani 1 1 d . . . . .
H24 H 0.489191 0.537623 0.171891 0.066 Uiso 1 1 calc R U . . .
C25 C 0.5198(3) 0.5817(2) 0.0868(5) 0.0536(17) Uani 1 1 d . . . . .
C62 C 0.2707(2) 0.6413(2) 0.4045(5) 0.0448(14) Uani 1 1 d . . . . .
H62 H 0.273933 0.610273 0.394922 0.054 Uiso 1 1 calc R U . . .
C26 C 0.5112(3) 0.6196(2) 0.0283(6) 0.060(2) Uani 1 1 d . . . . .
C35 C 0.1070(2) 0.3389(2) -0.2301(4) 0.0446(14) Uani 1 1 d . . . . .
H35 H 0.087493 0.316512 -0.251850 0.054 Uiso 1 1 calc R U . . .
C40 C -0.0041(2) 0.3953(2) -0.1674(4) 0.0432(13) Uani 1 1 d . . . . .
C37 C 0.1761(2) 0.3789(2) -0.2399(5) 0.0506(16) Uani 1 1 d . . . . .
H37 H 0.204191 0.383084 -0.267724 0.061 Uiso 1 1 calc R U . . .
C33 C 0.0483(3) 0.2658(3) -0.0708(5) 0.0561(18) Uani 1 1 d . . . . .
H33 H 0.077645 0.273931 -0.054304 0.067 Uiso 1 1 calc R U . . .
C49 C 0.0393(3) 0.4105(4) 0.1922(6) 0.075(3) Uani 1 1 d . . . . .
H49 H 0.040482 0.421474 0.252316 0.090 Uiso 1 1 calc R U . . .
C59 C 0.2609(2) 0.7318(2) 0.4356(5) 0.0436(13) Uani 1 1 d . . . . .
H59 H 0.257547 0.762763 0.445504 0.052 Uiso 1 1 calc R U . . .
C32 C 0.0340(3) 0.2223(3) -0.0616(7) 0.068(2) Uani 1 1 d . . . . .
H32 H 0.053470 0.200495 -0.037348 0.082 Uiso 1 1 calc R U . . .
C41 C 0.0099(2) 0.4183(3) -0.2429(6) 0.061(2) Uani 1 1 d . . . . .
H41 H 0.039642 0.415618 -0.263584 0.073 Uiso 1 1 calc R U . . .
C57 C 0.1693(2) 0.7006(2) 0.2270(6) 0.0533(17) Uani 1 1 d . . . . .
H57 H 0.187542 0.677315 0.248869 0.064 Uiso 1 1 calc R U . . .
C44 C -0.0773(2) 0.4248(3) -0.1865(5) 0.0538(17) Uani 1 1 d . . . . .
H44 H -0.107291 0.427051 -0.167127 0.065 Uiso 1 1 calc R U . . .
C47 C 0.0384(4) 0.4245(3) 0.0321(6) 0.071(2) Uani 1 1 d . . . . .
H47 H 0.038076 0.444655 -0.017154 0.085 Uiso 1 1 calc R U . . .
C60 C 0.2661(2) 0.7030(2) 0.5076(4) 0.0438(13) Uani 1 1 d . . . . .
H60 H 0.266596 0.714165 0.567621 0.053 Uiso 1 1 calc R U . . .
C48 C 0.0395(4) 0.4396(3) 0.1202(7) 0.086(3) Uani 1 1 d . . . . .
H48 H 0.040409 0.470632 0.131380 0.104 Uiso 1 1 calc R U . . .
C39 C 0.1224(3) 0.3993(3) -0.1271(5) 0.0537(17) Uani 1 1 d . . . . .
H39 H 0.113732 0.417459 -0.077760 0.064 Uiso 1 1 calc R U . . .
C30 C -0.0368(3) 0.2421(3) -0.1220(5) 0.0588(19) Uani 1 1 d . . . . .
H30 H -0.065661 0.233260 -0.140418 0.071 Uiso 1 1 calc R U . . .
C63 C 0.2662(2) 0.6697(2) 0.3313(4) 0.0428(14) Uani 1 1 d . . . . .
H63 H 0.266747 0.658791 0.271145 0.051 Uiso 1 1 calc R U . . .
C31 C -0.0070(3) 0.2109(3) -0.0869(7) 0.066(2) Uani 1 1 d . . . . .
H31 H -0.016200 0.180891 -0.080981 0.080 Uiso 1 1 calc R U . . .
C46 C 0.0377(2) 0.3788(2) 0.0177(5) 0.0481(15) Uani 1 1 d . . . . .
C34 C 0.0948(2) 0.3658(2) -0.1575(4) 0.0413(13) Uani 1 1 d . . . . .
C36 C 0.1484(2) 0.3456(2) -0.2698(5) 0.0490(15) Uani 1 1 d . . . . .
H36 H 0.157651 0.326993 -0.318041 0.059 Uiso 1 1 calc R U . . .
C29 C -0.0238(2) 0.2854(2) -0.1294(5) 0.0495(16) Uani 1 1 d . . . . .
H29 H -0.043893 0.307200 -0.151373 0.059 Uiso 1 1 calc R U . . .
C43 C -0.0632(2) 0.4475(3) -0.2618(6) 0.0575(18) Uani 1 1 d . . . . .
H43 H -0.083784 0.464735 -0.295525 0.069 Uiso 1 1 calc R U . . .
C50 C 0.0374(2) 0.3658(3) 0.1766(5) 0.0555(18) Uani 1 1 d . . . . .
H50 H 0.036514 0.345691 0.226002 0.067 Uiso 1 1 calc R U . . .
C54 C 0.1179(3) 0.7678(3) 0.1605(8) 0.075(3) Uani 1 1 d . . . . .
H54 H 0.099878 0.791027 0.137159 0.091 Uiso 1 1 calc R U . . .
C38 C 0.1632(3) 0.4060(3) -0.1698(5) 0.0572(18) Uani 1 1 d . . . . .
H38 H 0.182086 0.429423 -0.150488 0.069 Uiso 1 1 calc R U . . .
C55 C 0.0997(2) 0.7251(3) 0.1715(6) 0.062(2) Uani 1 1 d . . . . .
H55 H 0.069598 0.719381 0.156322 0.075 Uiso 1 1 calc R U . . .
C45 C -0.0473(2) 0.3986(2) -0.1391(5) 0.0452(14) Uani 1 1 d . . . . .
H45 H -0.056839 0.382879 -0.086912 0.054 Uiso 1 1 calc R U . . .
O1 O 0.11325(16) 0.14935(18) -0.0739(4) 0.0607(14) Uani 1 1 d . . . . .
O2 O 0.13374(14) 0.19940(14) 0.0953(3) 0.0456(10) Uani 1 1 d . . . . .
O3 O 0.17042(18) 0.22019(15) -0.0548(3) 0.0514(11) Uani 1 1 d . . . . .
O4 O 0.18918(17) 0.36900(14) 0.0292(3) 0.0433(10) Uani 1 1 d . . . . .
O5 O 0.16767(15) 0.51326(14) 0.2483(3) 0.0428(9) Uani 1 1 d . . . . .
O6 O 0.20743(16) 0.52025(14) 0.0956(3) 0.0439(10) Uani 1 1 d . . . . .
O7 O 0.14817(16) 0.58877(15) 0.1335(3) 0.0467(10) Uani 1 1 d . . . . .
O8 O 0.18514(17) 0.59610(15) 0.2978(3) 0.0503(11) Uani 1 1 d . . . . .
O9 O 0.25773(17) 0.54598(16) 0.2422(3) 0.0505(11) Uani 1 1 d . . . . .
O10 O 0.23512(16) 0.60666(15) 0.1297(3) 0.0468(10) Uani 1 1 d . . . . .
C20 C 0.3894(2) 0.6252(2) 0.0431(5) 0.0488(15) Uani 1 1 d . . . . .
H20 H 0.382476 0.647378 -0.000144 0.059 Uiso 1 1 calc R U . . .
O12 O 0.55981(18) 0.56898(18) 0.0922(4) 0.0624(14) Uani 1 1 d . . . . .
O13 O 0.54722(18) 0.63779(18) -0.0072(6) 0.081(2) Uani 1 1 d . . . . .
O14 O 0.6331(3) 0.6249(2) 0.0894(9) 0.139(5) Uani 1 1 d . . . . .
As1 As 0.03707(2) 0.35821(2) -0.10519(4) 0.04130(15) Uani 1 1 d . . . . .
As2 As 0.24700(2) 0.75300(2) 0.250000 0.04060(19) Uani 1 2 d S T P . .
Mo1 Mo 0.15587(2) 0.15587(2) 0.000000 0.04511(18) Uani 1 2 d S T P . .
Mo2 Mo 0.19183(2) 0.57004(2) 0.19722(4) 0.04244(13) Uani 1 1 d . . . . .
Mo3 Mo 0.60427(2) 0.60427(2) 0.000000 0.0874(5) Uani 1 2 d S T P . .
O15 O 0.1790(2) 0.5080(2) 0.4409(4) 0.0694(15) Uani 1 1 d G . . . .
H15A H 0.166148 0.509491 0.388391 0.104 Uiso 1 1 d G U . . .
H15B H 0.207508 0.511747 0.434383 0.104 Uiso 1 1 d G U . . .
O16 O 0.2681(2) 0.5036(4) 0.4017(6) 0.127(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C65A H65A 0.9500 . ?
C65A C64A 1.31(2) . ?
C65A C66A 1.37(2) . ?
C64A C69A 1.43(3) . ?
C64A As3 2.041(17) . ?
C69A H69A 0.9500 . ?
C69A C68A 1.30(4) . ?
C68A H68A 0.9500 . ?
C68A C67A 1.48(4) . ?
C67A H67A 0.9500 . ?
C67A C66A 1.38(2) . ?
C66A H66A 0.9500 . ?
C64B C65B 1.37(3) . ?
C64B C68B 1.40(3) . ?
C64B As3 1.91(2) . ?
C65B H65B 0.9500 . ?
C65B C66B 1.38(3) . ?
C66B H66B 0.9500 . ?
C66B C67B 1.32(3) . ?
C67B H67B 0.9500 . ?
C67B C69B 1.51(4) . ?
C69B H69B 0.9500 . ?
C69B C68B 1.47(5) . ?
C68B H68B 0.9500 . ?
C70B C75B 1.36(3) . ?
C70B C71B 1.46(3) . ?
C70B As3 1.71(2) . ?
C75B H75B 0.9500 . ?
C75B C74B 1.38(3) . ?
C74B H74B 0.9500 . ?
C74B C73B 1.43(3) . ?
C73B H73B 0.9500 . ?
C73B C72B 1.40(4) . ?
C72B H72B 0.9500 . ?
C72B C71B 1.41(4) . ?
C71B H71B 0.9500 . ?
C70A C75A 1.39(4) . ?
C70A C71A 1.30(3) . ?
C70A As3 1.97(2) . ?
C75A H75A 0.9500 . ?
C75A C74A 1.42(3) . ?
C74A H74A 0.9500 . ?
C74A C73A 1.43(4) . ?
C73A H73A 0.9500 . ?
C73A C72A 1.42(5) . ?
C72A H72A 0.9500 . ?
C72A C71A 1.40(3) . ?
C71A H71A 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.392(10) . ?
C42 C43 1.364(11) . ?
C1 C2 1.429(9) . ?
C1 C3 1.368(9) . ?
C1 O2 1.341(7) . ?
C2 C4 1.397(9) . ?
C2 O3 1.298(8) . ?
C3 H3 0.9500 . ?
C3 C5 1.413(8) . ?
C4 H4 0.9500 . ?
C4 C6 1.367(9) . ?
C52 C53 1.363(10) . ?
C52 C57 1.389(9) . ?
C52 As2 1.914(7) . ?
C5 C6 1.427(9) . ?
C5 C7 1.402(9) . ?
C6 O4 1.359(7) . ?
C7 H7 0.9500 . ?
C7 C9 1.394(9) . ?
C8 C9 1.421(8) . ?
C8 C11 1.386(9) . ?
C8 O4 1.365(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.358(11) . ?
C9 C10 1.422(9) . ?
C10 H10 0.9500 . ?
C10 C12 1.354(9) . ?
C11 H11 0.9500 . ?
C11 C13 1.382(8) . ?
C12 C13 1.446(9) . ?
C12 O5 1.359(7) . ?
C13 O6 1.305(7) . ?
C14 C15 1.433(9) . ?
C14 C17 1.400(10) . ?
C14 O9 1.297(8) . ?
C15 C16 1.354(10) . ?
C15 O10 1.351(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.380(10) . ?
C56 C55 1.344(11) . ?
C16 H16 0.9500 . ?
C16 C18 1.424(10) . ?
C17 H17 0.9500 . ?
C17 C19 1.374(10) . ?
C28 C33 1.381(9) . ?
C28 C29 1.399(10) . ?
C28 As1 1.912(7) . ?
C18 C19 1.432(9) . ?
C18 C20 1.377(10) . ?
C19 O11 1.362(8) . ?
C51 H51 0.9500 . ?
C51 C46 1.369(10) . ?
C51 C50 1.397(10) . ?
O11 C22 1.374(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.392(9) . ?
C61 C60 1.378(9) . ?
C58 C59 1.380(9) . ?
C58 C63 1.393(9) . ?
C58 As2 1.910(6) . ?
C21 C22 1.418(10) . ?
C21 C23 1.404(11) . ?
C21 C20 1.396(10) . ?
C22 C24 1.373(10) . ?
C23 H23 0.9500 . ?
C23 C26 1.351(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(12) . ?
C25 C26 1.458(11) . ?
C25 O12 1.266(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.389(9) . ?
C26 O13 1.326(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.395(9) . ?
C35 C36 1.396(9) . ?
C40 C41 1.382(10) . ?
C40 C45 1.374(9) . ?
C40 As1 1.906(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.377(10) . ?
C37 C38 1.378(11) . ?
C33 H33 0.9500 . ?
C33 C32 1.388(12) . ?
C49 H49 0.9500 . ?
C49 C48 1.381(15) . ?
C49 C50 1.369(13) . ?
C59 H59 0.9500 . ?
C59 C60 1.383(9) . ?
C32 H32 0.9500 . ?
C32 C31 1.337(13) . ?
C41 H41 0.9500 . ?
C57 H57 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.375(10) . ?
C44 C45 1.391(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(12) . ?
C47 C46 1.392(11) . ?
C60 H60 0.9500 . ?
C48 H48 0.9500 . ?
C39 H39 0.9500 . ?
C39 C34 1.383(10) . ?
C39 C38 1.398(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.399(12) . ?
C30 C29 1.367(11) . ?
C63 H63 0.9500 . ?
C31 H31 0.9500 . ?
C46 As1 1.923(7) . ?
C34 As1 1.918(6) . ?
C36 H36 0.9500 . ?
C29 H29 0.9500 . ?
C43 H43 0.9500 . ?
C50 H50 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.410(11) . ?
C38 H38 0.9500 . ?
C55 H55 0.9500 . ?
C45 H45 0.9500 . ?
O1 Mo1 1.699(5) . ?
O2 Mo1 2.039(5) . ?
O3 Mo1 2.147(5) . ?
O5 Mo2 2.007(5) . ?
O6 Mo2 2.177(4) . ?
O7 Mo2 1.715(5) . ?
O8 Mo2 1.695(5) . ?
O9 Mo2 2.217(5) . ?
O10 Mo2 1.980(5) . ?
C20 H20 0.9500 . ?
O12 Mo3 2.189(6) . ?
O13 Mo3 1.997(6) . ?
O14 Mo3 1.701(9) . ?
O15 H15A 0.8705 . ?
O15 H15B 0.8706 . ?

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
C64A C65A H65A 118.6 . . ?
C64A C65A C66A 122.8(14) . . ?
C66A C65A H65A 118.6 . . ?
C65A C64A C69A 120.3(18) . . ?
C65A C64A As3 127.4(12) . . ?
C69A C64A As3 111.9(16) . . ?
C64A C69A H69A 119.3 . . ?
C68A C69A C64A 121(3) . . ?
C68A C69A H69A 119.3 . . ?
C69A C68A H68A 121.7 . . ?
C69A C68A C67A 117(2) . . ?
C67A C68A H68A 121.7 . . ?
C68A C67A H67A 119.5 . . ?
C66A C67A C68A 120.9(17) . . ?
C66A C67A H67A 119.5 . . ?
C65A C66A C67A 117.3(17) . . ?
C65A C66A H66A 121.3 . . ?
C67A C66A H66A 121.3 . . ?
C65B C64B C68B 125(2) . . ?
C65B C64B As3 116.8(13) . . ?
C68B C64B As3 116(2) . . ?
C64B C65B H65B 121.3 . . ?
C64B C65B C66B 117.4(18) . . ?
C66B C65B H65B 121.3 . . ?
C65B C66B H66B 120.3 . . ?
C67B C66B C65B 119(2) . . ?
C67B C66B H66B 120.3 . . ?
C66B C67B H67B 115.3 . . ?
C66B C67B C69B 129(3) . . ?
C69B C67B H67B 115.3 . . ?
C67B C69B H69B 126.5 . . ?
C68B C69B C67B 107(3) . . ?
C68B C69B H69B 126.5 . . ?
C64B C68B C69B 122(3) . . ?
C64B C68B H68B 119.2 . . ?
C69B C68B H68B 119.2 . . ?
C75B C70B C71B 122(2) . . ?
C75B C70B As3 119.4(15) . . ?
C71B C70B As3 118.8(16) . . ?
C70B C75B H75B 118.3 . . ?
C70B C75B C74B 123.5(18) . . ?
C74B C75B H75B 118.3 . . ?
C75B C74B H74B 121.8 . . ?
C75B C74B C73B 116(2) . . ?
C73B C74B H74B 121.8 . . ?
C74B C73B H73B 119.4 . . ?
C72B C73B C74B 121(2) . . ?
C72B C73B H73B 119.4 . . ?
C73B C72B H72B 119.0 . . ?
C73B C72B C71B 122(2) . . ?
C71B C72B H72B 119.0 . . ?
C70B C71B H71B 122.6 . . ?
C72B C71B C70B 115(2) . . ?
C72B C71B H71B 122.6 . . ?
C75A C70A As3 117.3(19) . . ?
C71A C70A C75A 115(2) . . ?
C71A C70A As3 127(3) . . ?
C70A C75A H75A 116.2 . . ?
C70A C75A C74A 128(3) . . ?
C74A C75A H75A 116.2 . . ?
C75A C74A H74A 124.6 . . ?
C75A C74A C73A 111(3) . . ?
C73A C74A H74A 124.6 . . ?
C74A C73A H73A 117.8 . . ?
C72A C73A C74A 124(2) . . ?
C72A C73A H73A 117.8 . . ?
C73A C72A H72A 122.7 . . ?
C71A C72A C73A 115(3) . . ?
C71A C72A H72A 122.7 . . ?
C70A C71A C72A 127(3) . . ?
C70A C71A H71A 116.4 . . ?
C72A C71A H71A 116.4 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C43 C42 C41 120.2(7) . . ?
C64A As3 C64A 129.2(10) . 8 ?
C64B As3 C64A 106.0(8) . 8 ?
C64B As3 C64A 30.6(7) 8 8 ?
C64B As3 C64B 94.0(13) . 8 ?
C70B As3 C64A 86.8(8) 8 8 ?
C70B As3 C64A 112.0(8) . 8 ?
C70B As3 C64B 94.0(8) 8 . ?
C70B As3 C64B 116.0(8) 8 8 ?
C70B As3 C64B 116.0(8) . . ?
C70B As3 C64B 94.0(8) . 8 ?
C70B As3 C70B 136.2(13) 8 . ?
C70A As3 C64A 116.1(8) . 8 ?
C70A As3 C64A 99.4(7) . . ?
C3 C1 C2 120.1(5) . . ?
O2 C1 C2 114.3(6) . . ?
O2 C1 C3 125.6(6) . . ?
C4 C2 C1 120.4(6) . . ?
O3 C2 C1 116.5(5) . . ?
O3 C2 C4 123.1(6) . . ?
C1 C3 H3 119.7 . . ?
C1 C3 C5 120.6(6) . . ?
C5 C3 H3 119.7 . . ?
C2 C4 H4 120.7 . . ?
C6 C4 C2 118.6(6) . . ?
C6 C4 H4 120.7 . . ?
C53 C52 C57 120.4(7) . . ?
C53 C52 As2 121.4(5) . . ?
C57 C52 As2 118.0(5) . . ?
C3 C5 C6 117.7(6) . . ?
C7 C5 C3 124.8(6) . . ?
C7 C5 C6 117.5(5) . . ?
C4 C6 C5 122.6(6) . . ?
O4 C6 C4 116.5(6) . . ?
O4 C6 C5 120.8(5) . . ?
C5 C7 H7 119.1 . . ?
C9 C7 C5 121.7(6) . . ?
C9 C7 H7 119.1 . . ?
C11 C8 C9 123.9(6) . . ?
O4 C8 C9 120.8(5) . . ?
O4 C8 C11 115.3(5) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.3(8) . . ?
C54 C53 H53 120.3 . . ?
C7 C9 C8 117.9(6) . . ?
C7 C9 C10 125.3(6) . . ?
C8 C9 C10 116.8(6) . . ?
C9 C10 H10 119.8 . . ?
C12 C10 C9 120.4(5) . . ?
C12 C10 H10 119.8 . . ?
C8 C11 H11 121.1 . . ?
C13 C11 C8 117.8(6) . . ?
C13 C11 H11 121.1 . . ?
C10 C12 C13 121.3(5) . . ?
C10 C12 O5 125.0(6) . . ?
O5 C12 C13 113.7(5) . . ?
C11 C13 C12 119.9(5) . . ?
O6 C13 C11 123.9(6) . . ?
O6 C13 C12 116.2(5) . . ?
C17 C14 C15 119.7(6) . . ?
O9 C14 C15 115.9(6) . . ?
O9 C14 C17 124.4(6) . . ?
C16 C15 C14 121.7(6) . . ?
O10 C15 C14 114.7(6) . . ?
O10 C15 C16 123.6(6) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.8(7) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C18 120.1(6) . . ?
C18 C16 H16 120.0 . . ?
C14 C17 H17 120.9 . . ?
C19 C17 C14 118.2(6) . . ?
C19 C17 H17 120.9 . . ?
C33 C28 C29 120.5(7) . . ?
C33 C28 As1 119.0(6) . . ?
C29 C28 As1 120.3(5) . . ?
C16 C18 C19 117.2(6) . . ?
C20 C18 C16 124.2(6) . . ?
C20 C18 C19 118.6(6) . . ?
C17 C19 C18 123.2(7) . . ?
O11 C19 C17 116.7(6) . . ?
O11 C19 C18 120.1(6) . . ?
C46 C51 H51 120.4 . . ?
C46 C51 C50 119.2(7) . . ?
C50 C51 H51 120.4 . . ?
C19 O11 C22 120.4(5) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C60 C61 C62 121.1(6) . . ?
C59 C58 C63 122.4(6) . . ?
C59 C58 As2 119.3(5) . . ?
C63 C58 As2 117.9(5) . . ?
C23 C21 C22 118.9(7) . . ?
C20 C21 C22 117.3(7) . . ?
C20 C21 C23 123.7(7) . . ?
O11 C22 C21 121.4(6) . . ?
C24 C22 O11 115.9(6) . . ?
C24 C22 C21 122.7(7) . . ?
C21 C23 H23 120.3 . . ?
C26 C23 C21 119.4(7) . . ?
C26 C23 H23 120.3 . . ?
C22 C24 H24 120.8 . . ?
C22 C24 C25 118.4(7) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 C26 119.0(7) . . ?
O12 C25 C24 124.7(7) . . ?
O12 C25 C26 116.4(8) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0(6) . . ?
C63 C62 H62 120.0 . . ?
C23 C26 C25 121.5(8) . . ?
O13 C26 C23 124.1(7) . . ?
O13 C26 C25 114.4(7) . . ?
C34 C35 H35 120.8 . . ?
C34 C35 C36 118.4(6) . . ?
C36 C35 H35 120.8 . . ?
C41 C40 As1 119.2(5) . . ?
C45 C40 C41 120.0(6) . . ?
C45 C40 As1 120.8(5) . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(7) . . ?
C38 C37 H37 119.9 . . ?
C28 C33 H33 120.4 . . ?
C28 C33 C32 119.3(8) . . ?
C32 C33 H33 120.4 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C50 C49 C48 119.7(8) . . ?
C58 C59 H59 120.5 . . ?
C58 C59 C60 118.9(6) . . ?
C60 C59 H59 120.5 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0(8) . . ?
C31 C32 H32 120.0 . . ?
C42 C41 H41 120.3 . . ?
C40 C41 C42 119.4(7) . . ?
C40 C41 H41 120.3 . . ?
C52 C57 H57 120.3 . . ?
C56 C57 C52 119.5(7) . . ?
C56 C57 H57 120.3 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(7) . . ?
C45 C44 H44 120.3 . . ?
C48 C47 H47 120.9 . . ?
C48 C47 C46 118.1(8) . . ?
C46 C47 H47 120.9 . . ?
C61 C60 C59 119.7(6) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C49 C48 C47 121.3(9) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C34 C39 H39 120.4 . . ?
C34 C39 C38 119.2(7) . . ?
C38 C39 H39 120.4 . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.2(8) . . ?
C58 C63 H63 121.1 . . ?
C62 C63 C58 117.8(6) . . ?
C62 C63 H63 121.1 . . ?
C32 C31 C30 121.7(8) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C51 C46 C47 121.4(7) . . ?
C51 C46 As1 120.9(5) . . ?
C47 C46 As1 117.7(6) . . ?
C35 C34 As1 118.7(5) . . ?
C39 C34 C35 121.1(6) . . ?
C39 C34 As1 120.1(5) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(7) . . ?
C37 C36 H36 119.6 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.3(7) . . ?
C30 C29 H29 120.4 . . ?
C42 C43 C44 120.6(7) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C51 C50 H50 119.9 . . ?
C49 C50 C51 120.3(8) . . ?
C49 C50 H50 119.9 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.0(8) . . ?
C55 C54 H54 119.5 . . ?
C37 C38 C39 120.2(7) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C56 C55 C54 118.9(7) . . ?
C56 C55 H55 120.6 . . ?
C54 C55 H55 120.6 . . ?
C40 C45 C44 120.2(6) . . ?
C40 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C1 O2 Mo1 117.7(4) . . ?
C2 O3 Mo1 114.4(4) . . ?
C6 O4 C8 121.1(5) . . ?
C12 O5 Mo2 119.9(4) . . ?
C13 O6 Mo2 114.6(4) . . ?
C14 O9 Mo2 113.3(4) . . ?
C15 O10 Mo2 120.2(4) . . ?
C18 C20 C21 122.0(7) . . ?
C18 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C25 O12 Mo3 113.4(5) . . ?
C26 O13 Mo3 118.4(5) . . ?
C28 As1 C46 107.9(3) . . ?
C28 As1 C34 111.8(3) . . ?
C40 As1 C28 112.6(3) . . ?
C40 As1 C46 105.9(3) . . ?
C40 As1 C34 108.9(3) . . ?
C34 As1 C46 109.5(3) . . ?
C52 As2 C52 110.8(4) . 8_665 ?
C58 As2 C52 107.9(3) 8_665 8_665 ?
C58 As2 C52 110.6(3) 8_665 . ?
C58 As2 C52 107.9(3) . . ?
C58 As2 C52 110.6(3) . 8_665 ?
C58 As2 C58 109.1(4) 8_665 . ?
O1 Mo1 O1 103.9(4) 7 . ?
O1 Mo1 O2 105.8(2) . . ?
O1 Mo1 O2 90.2(2) . 7 ?
O1 Mo1 O2 105.8(2) 7 7 ?
O1 Mo1 O2 90.2(2) 7 . ?
O1 Mo1 O3 161.8(2) 7 . ?
O1 Mo1 O3 161.8(2) . 7 ?
O1 Mo1 O3 90.9(2) 7 7 ?
O1 Mo1 O3 90.9(2) . . ?
O2 Mo1 O2 154.1(2) 7 . ?
O2 Mo1 O3 84.39(18) . 7 ?
O2 Mo1 O3 75.37(18) 7 7 ?
O2 Mo1 O3 84.39(18) 7 . ?
O2 Mo1 O3 75.38(18) . . ?
O3 Mo1 O3 77.0(3) . 7 ?
O5 Mo2 O6 75.61(17) . . ?
O5 Mo2 O9 86.15(18) . . ?
O6 Mo2 O9 77.82(18) . . ?
O7 Mo2 O5 102.1(2) . . ?
O7 Mo2 O6 90.7(2) . . ?
O7 Mo2 O9 163.8(2) . . ?
O7 Mo2 O10 92.5(2) . . ?
O8 Mo2 O5 91.2(2) . . ?
O8 Mo2 O6 162.2(2) . . ?
O8 Mo2 O7 103.9(2) . . ?
O8 Mo2 O9 89.7(2) . . ?
O8 Mo2 O10 105.3(2) . . ?
O10 Mo2 O5 154.74(18) . . ?
O10 Mo2 O6 83.83(18) . . ?
O10 Mo2 O9 75.15(18) . . ?
O12 Mo3 O12 78.1(3) . 7 ?
O13 Mo3 O12 81.8(2) 7 . ?
O13 Mo3 O12 75.6(2) 7 7 ?
O13 Mo3 O12 81.8(2) . 7 ?
O13 Mo3 O12 75.7(2) . . ?
O13 Mo3 O13 150.9(3) . 7 ?
O14 Mo3 O12 90.3(4) . . ?
O14 Mo3 O12 90.3(4) 7 7 ?
O14 Mo3 O12 163.2(3) 7 . ?
O14 Mo3 O12 163.2(3) . 7 ?
O14 Mo3 O13 107.3(4) . . ?
O14 Mo3 O13 107.3(4) 7 7 ?
O14 Mo3 O13 90.8(3) . 7 ?
O14 Mo3 O13 90.8(3) 7 . ?
O14 Mo3 O14 103.4(7) . 7 ?
H15A O15 H15B 109.5 . . ?

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
C65A C64A C69A C68A -4(4) . . . . ?
C64A C65A C66A C67A -3(3) . . . . ?
C64A C69A C68A C67A -3(4) . . . . ?
C69A C68A C67A C66A 7(3) . . . . ?
C68A C67A C66A C65A -5(3) . . . . ?
C66A C65A C64A C69A 7(3) . . . . ?
C66A C65A C64A As3 179.2(13) . . . . ?
C64B C65B C66B C67B -5(3) . . . . ?
C65B C64B C68B C69B -4(5) . . . . ?
C65B C66B C67B C69B 3(4) . . . . ?
C66B C67B C69B C68B -1(5) . . . . ?
C67B C69B C68B C64B 2(5) . . . . ?
C68B C64B C65B C66B 6(4) . . . . ?
C70B C75B C74B C73B 1(3) . . . . ?
C75B C70B C71B C72B -9(3) . . . . ?
C75B C70B As3 C64B -119.8(18) . . . 8 ?
C75B C70B As3 C64B -23(2) . . . . ?
C75B C70B As3 C70B 105.1(17) . . . 8 ?
C75B C74B C73B C72B 0(4) . . . . ?
C74B C73B C72B C71B -5(4) . . . . ?
C73B C72B C71B C70B 9(4) . . . . ?
C71B C70B C75B C74B 4(3) . . . . ?
C71B C70B As3 C64B 54.4(18) . . . 8 ?
C71B C70B As3 C64B 150.8(16) . . . . ?
C71B C70B As3 C70B -80.7(16) . . . 8 ?
C70A C75A C74A C73A 0(4) . . . . ?
C75A C70A C71A C72A 2(3) . . . . ?
C75A C74A C73A C72A 1(4) . . . . ?
C74A C73A C72A C71A 0(4) . . . . ?
C73A C72A C71A C70A -2(4) . . . . ?
C71A C70A C75A C74A -1(4) . . . . ?
As3 C64A C69A C68A -177(3) . . . . ?
As3 C64B C65B C66B 166.6(14) . . . . ?
As3 C64B C68B C69B -165(3) . . . . ?
As3 C70B C75B C74B 177.9(16) . . . . ?
As3 C70B C71B C72B 177.3(18) . . . . ?
As3 C70A C75A C74A -179(2) . . . . ?
As3 C70A C71A C72A 179.9(18) . . . . ?
C1 C2 C4 C6 -0.6(10) . . . . ?
C1 C2 O3 Mo1 -9.9(7) . . . . ?
C1 C3 C5 C6 0.9(9) . . . . ?
C1 C3 C5 C7 179.6(6) . . . . ?
C2 C1 C3 C5 -1.5(9) . . . . ?
C2 C1 O2 Mo1 9.9(7) . . . . ?
C2 C4 C6 C5 0.1(10) . . . . ?
C2 C4 C6 O4 178.6(6) . . . . ?
C3 C1 C2 C4 1.3(10) . . . . ?
C3 C1 C2 O3 -179.0(6) . . . . ?
C3 C1 O2 Mo1 -170.6(5) . . . . ?
C3 C5 C6 C4 -0.2(10) . . . . ?
C3 C5 C6 O4 -178.6(6) . . . . ?
C3 C5 C7 C9 -178.6(6) . . . . ?
C4 C2 O3 Mo1 169.8(5) . . . . ?
C4 C6 O4 C8 177.0(6) . . . . ?
C52 C53 C54 C55 -1.5(17) . . . . ?
C5 C6 O4 C8 -4.5(9) . . . . ?
C5 C7 C9 C8 -0.9(9) . . . . ?
C5 C7 C9 C10 178.0(6) . . . . ?
C6 C5 C7 C9 0.1(9) . . . . ?
C7 C5 C6 C4 -179.0(6) . . . . ?
C7 C5 C6 O4 2.6(9) . . . . ?
C7 C9 C10 C12 179.6(6) . . . . ?
C8 C9 C10 C12 -1.5(9) . . . . ?
C8 C11 C13 C12 -0.5(10) . . . . ?
C8 C11 C13 O6 179.2(6) . . . . ?
C53 C52 C57 C56 -3.1(12) . . . . ?
C53 C54 C55 C56 -0.5(16) . . . . ?
C9 C8 C11 C13 -0.8(10) . . . . ?
C9 C8 O4 C6 3.6(9) . . . . ?
C9 C10 C12 C13 0.2(9) . . . . ?
C9 C10 C12 O5 179.5(6) . . . . ?
C10 C12 C13 C11 0.8(10) . . . . ?
C10 C12 C13 O6 -178.9(6) . . . . ?
C10 C12 O5 Mo2 -179.5(5) . . . . ?
C11 C8 C9 C7 -179.1(6) . . . . ?
C11 C8 C9 C10 1.8(9) . . . . ?
C11 C8 O4 C6 -178.0(6) . . . . ?
C11 C13 O6 Mo2 178.0(5) . . . . ?
C12 C13 O6 Mo2 -2.3(7) . . . . ?
C13 C12 O5 Mo2 -0.2(7) . . . . ?
C14 C15 C16 C18 -1.6(10) . . . . ?
C14 C15 O10 Mo2 -6.8(7) . . . . ?
C14 C17 C19 C18 0.8(11) . . . . ?
C14 C17 C19 O11 -177.9(6) . . . . ?
C15 C14 C17 C19 -0.1(10) . . . . ?
C15 C14 O9 Mo2 5.7(7) . . . . ?
C15 C16 C18 C19 2.2(9) . . . . ?
C15 C16 C18 C20 -178.3(7) . . . . ?
C16 C15 O10 Mo2 172.2(5) . . . . ?
C16 C18 C19 C17 -1.9(10) . . . . ?
C16 C18 C19 O11 176.7(6) . . . . ?
C16 C18 C20 C21 178.7(7) . . . . ?
C17 C14 C15 C16 0.5(10) . . . . ?
C17 C14 C15 O10 179.6(6) . . . . ?
C17 C14 O9 Mo2 -173.8(6) . . . . ?
C17 C19 O11 C22 -175.8(6) . . . . ?
C28 C33 C32 C31 1.5(13) . . . . ?
C18 C19 O11 C22 5.4(9) . . . . ?
C19 C18 C20 C21 -1.9(10) . . . . ?
C19 O11 C22 C21 -3.7(9) . . . . ?
C19 O11 C22 C24 178.8(6) . . . . ?
O11 C22 C24 C25 179.6(6) . . . . ?
C61 C62 C63 C58 -1.0(10) . . . . ?
C58 C59 C60 C61 -0.7(9) . . . . ?
C21 C22 C24 C25 2.2(11) . . . . ?
C21 C23 C26 C25 2.0(12) . . . . ?
C21 C23 C26 O13 -178.2(8) . . . . ?
C22 C21 C23 C26 2.0(12) . . . . ?
C22 C21 C20 C18 3.6(10) . . . . ?
C22 C24 C25 C26 1.9(11) . . . . ?
C22 C24 C25 O12 -177.7(7) . . . . ?
C23 C21 C22 O11 178.5(7) . . . . ?
C23 C21 C22 C24 -4.2(11) . . . . ?
C23 C21 C20 C18 -175.7(7) . . . . ?
C23 C26 O13 Mo3 -166.3(7) . . . . ?
C24 C25 C26 C23 -4.1(12) . . . . ?
C24 C25 C26 O13 176.1(7) . . . . ?
C24 C25 O12 Mo3 173.8(6) . . . . ?
C25 C26 O13 Mo3 13.5(10) . . . . ?
C62 C61 C60 C59 1.2(9) . . . . ?
C26 C25 O12 Mo3 -5.8(8) . . . . ?
C33 C28 C29 C30 -1.2(11) . . . . ?
C33 C32 C31 C30 -0.8(14) . . . . ?
C59 C58 C63 C62 1.6(10) . . . . ?
C41 C42 C43 C44 3.9(15) . . . . ?
C41 C40 C45 C44 0.4(11) . . . . ?
C57 C52 C53 C54 3.2(14) . . . . ?
C57 C56 C55 C54 0.7(14) . . . . ?
C60 C61 C62 C63 -0.3(10) . . . . ?
C48 C49 C50 C51 1.6(13) . . . . ?
C48 C47 C46 C51 1.9(14) . . . . ?
C48 C47 C46 As1 -179.1(8) . . . . ?
C63 C58 C59 C60 -0.7(10) . . . . ?
C31 C30 C29 C28 1.9(11) . . . . ?
C46 C51 C50 C49 -0.7(11) . . . . ?
C46 C47 C48 C49 -0.9(17) . . . . ?
C34 C35 C36 C37 -1.9(10) . . . . ?
C34 C39 C38 C37 -1.6(12) . . . . ?
C36 C35 C34 C39 1.9(10) . . . . ?
C36 C35 C34 As1 177.9(5) . . . . ?
C36 C37 C38 C39 1.6(11) . . . . ?
C29 C28 C33 C32 -0.5(11) . . . . ?
C29 C30 C31 C32 -0.9(13) . . . . ?
C43 C42 C41 C40 -3.6(15) . . . . ?
C43 C44 C45 C40 -0.2(12) . . . . ?
C50 C51 C46 C47 -1.1(11) . . . . ?
C50 C51 C46 As1 179.9(5) . . . . ?
C50 C49 C48 C47 -0.8(17) . . . . ?
C38 C37 C36 C35 0.2(11) . . . . ?
C38 C39 C34 C35 -0.1(11) . . . . ?
C38 C39 C34 As1 -176.1(6) . . . . ?
C55 C56 C57 C52 1.1(13) . . . . ?
C45 C40 C41 C42 1.5(13) . . . . ?
C45 C44 C43 C42 -2.0(13) . . . . ?
O2 C1 C2 C4 -179.2(6) . . . . ?
O2 C1 C2 O3 0.5(8) . . . . ?
O2 C1 C3 C5 179.1(6) . . . . ?
O3 C2 C4 C6 179.7(6) . . . . ?
O4 C8 C9 C7 -0.9(9) . . . . ?
O4 C8 C9 C10 -179.9(6) . . . . ?
O4 C8 C11 C13 -179.2(6) . . . . ?
O5 C12 C13 C11 -178.6(6) . . . . ?
O5 C12 C13 O6 1.7(8) . . . . ?
O9 C14 C15 C16 -179.1(6) . . . . ?
O9 C14 C15 O10 0.0(9) . . . . ?
O9 C14 C17 C19 179.5(6) . . . . ?
O10 C15 C16 C18 179.4(6) . . . . ?
C20 C18 C19 C17 178.6(7) . . . . ?
C20 C18 C19 O11 -2.7(10) . . . . ?
C20 C21 C22 O11 -0.9(10) . . . . ?
C20 C21 C22 C24 176.5(7) . . . . ?
C20 C21 C23 C26 -178.8(8) . . . . ?
O12 C25 C26 C23 175.5(8) . . . . ?
O12 C25 C26 O13 -4.3(11) . . . . ?
As1 C28 C33 C32 173.7(6) . . . . ?
As1 C28 C29 C30 -175.3(6) . . . . ?
As1 C40 C41 C42 -179.8(7) . . . . ?
As1 C40 C45 C44 -178.3(6) . . . . ?
As2 C52 C53 C54 179.7(8) . . . . ?
As2 C52 C57 C56 -179.6(6) . . . . ?
As2 C58 C59 C60 172.9(5) . . . . ?
As2 C58 C63 C62 -172.1(5) . . . . ?

_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 -0.081 0.226 0.083 121.5 22.3 '1.5 methanol'
2 0.081 0.774 0.583 121.5 23.4 '1.5 methanol'
3 0.226 0.919 -0.083 121.5 23.3 '1.5 methanol'
4 0.274 0.419 0.833 121.5 23.3 '1.5 methanol'
5 0.419 0.274 0.167 121.5 23.3 '1.5 methanol'
6 0.581 0.726 0.667 121.5 24.4 '1.5 methanol'
7 0.726 0.581 0.333 121.5 23.2 '1.5 methanol'
8 0.774 0.081 0.417 121.5 23.6 '1.5 methanol'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_wl4pph4
_database_code_depnum_ccdc_archive 'CCDC 2003525'
loop_
_audit_author_name
_audit_author_address
'Brendan Abrahams'
;University of Melbourne
Australia
;
_audit_update_record             
;
2020-06-21 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a32 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            (PPh4)4[(WO2)4(9HL)4].4MeOH.3H2O
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C52 H20 O28 W4, 4(C24 H20 P), 3(H2 O), 4(C H4 O)'
_chemical_formula_sum            'C152 H122 O35 P4 W4'
_chemical_formula_weight         3367.77
_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 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   30.2142(2)
_cell_length_b                   30.2142(2)
_cell_length_c                   14.7473(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13462.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21687
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0960
_cell_measurement_theta_min      2.9110
_shelx_estimated_absorpt_T_max   0.622
_shelx_estimated_absorpt_T_min   0.111
_exptl_absorpt_coefficient_mu    7.282
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.199
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             6680
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47975
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.041
_diffrn_reflns_theta_min         2.925
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.944
_reflns_number_gt                12715
_reflns_number_total             13947
_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 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.701
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Flack x determined using 5129 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         13947
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.051
_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)+(0.0540P)²+15.0848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1051
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C63A, C64A, C65A, C66A, C67A, C62A, C62B, C63B, C64B, C65B, C66B, C67B, C73B,
 C72B, C71B, C68B, C69B, C71A, C72A, C73A, C68A, C69A, C70A, C70B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Others
 Fixed Sof: C68A(0.5) H68A(0.5) C69A(0.5) H69A(0.5) C70A(0.5) H70A(0.5)
 C71A(0.5) H71A(0.5) C72A(0.5) H72A(0.5) C73A(0.5) C62A(0.5) C67A(0.5)
 H67A(0.5) C66A(0.5) H66A(0.5) C65A(0.5) H65A(0.5) C64A(0.5) H64A(0.5)
 C63A(0.5) H63A(0.5) C73B(0.5) H73B(0.5) C69B(0.5) H69B(0.5) C71B(0.5)
 H71B(0.5) C72B(0.5) H72B(0.5) C68B(0.5) C70B(0.5) H70B(0.5) C63B(0.5)
 H63B(0.5) C64B(0.5) H64B(0.5) C62B(0.5) C65B(0.5) H65B(0.5) C67B(0.5)
 H67B(0.5) C66B(0.5) H66B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C20(H20), C59(H59), C24(H24), C17(H17), C60(H60), C4(H4),
 C32(H32), C29(H29), C61(H61), C57(H57), C51(H51), C16(H16), C43(H43), C3(H3),
 C39(H39), C11(H11), C23(H23), C42(H42), C58(H58), C34(H34), C41(H41), C52(H52),
  C35(H35), C47(H47), C31(H31), C53(H53), C28(H28), C49(H49), C36(H36),
 C023(H023), C45(H45), C48(H48), C30(H30), C55(H55), C40(H40), C68A(H68A),
 C69A(H69A), C70A(H70A), C71A(H71A), C72A(H72A), C46(H46), C54(H54), C37(H37),
 C67A(H67A), C66A(H66A), C65A(H65A), C64A(H64A), C63A(H63A), C73B(H73B),
 C69B(H69B), C71B(H71B), C72B(H72B), C70B(H70B), C63B(H63B), C64B(H64B),
 C65B(H65B), C67B(H67B), C66B(H66B)
;
_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 0.57033(2) 0.19120(2) 0.31054(3) 0.04579(10) Uani 1 1 d . . . . .
W002 W 0.15646(2) 0.15646(2) 0.500000 0.05001(14) Uani 1 2 d S T P . .
W003 W 0.60344(2) 0.60344(2) 0.500000 0.05380(15) Uani 1 2 d S T P . .
P2 P 0.75421(6) 0.24579(6) 0.250000 0.0472(6) Uani 1 2 d S T P . .
P1 P 0.53708(7) 0.13864(7) -0.13913(15) 0.0478(5) Uani 1 1 d . . . . .
P3 P 0.58406(8) 0.58406(8) 0.000000 0.0680(10) Uani 1 2 d S T P . .
O6 O 0.51397(18) 0.16725(18) 0.2593(4) 0.0463(12) Uani 1 1 d . . . . .
O5 O 0.52074(18) 0.2044(2) 0.4144(4) 0.0508(14) Uani 1 1 d . . . . .
O9 O 0.60718(18) 0.23453(17) 0.3781(4) 0.0463(12) Uani 1 1 d . . . . .
O3 O 0.20015(18) 0.13495(19) 0.4070(4) 0.0516(14) Uani 1 1 d . . . . .
O13 O 0.5696(2) 0.55943(18) 0.4086(4) 0.0516(13) Uani 1 1 d . . . . .
O11 O 0.5591(2) 0.40773(19) 0.3379(4) 0.0520(14) Uani 1 1 d . . . . .
O4 O 0.36938(19) 0.1877(2) 0.4781(4) 0.0503(13) Uani 1 1 d . . . . .
O7 O 0.5902(2) 0.1471(2) 0.3755(4) 0.0554(14) Uani 1 1 d . . . . .
O10 O 0.54458(19) 0.25545(18) 0.2687(4) 0.0505(13) Uani 1 1 d . . . . .
O12 O 0.63752(18) 0.54729(19) 0.5068(5) 0.0559(14) Uani 1 1 d . . . . .
O2 O 0.2204(2) 0.1720(2) 0.5568(4) 0.0623(17) Uani 1 1 d . . . . .
O14 O 0.6323(2) 0.6246(2) 0.5908(6) 0.0728(19) Uani 1 1 d . . . . .
O1 O 0.1128(2) 0.1505(2) 0.4250(5) 0.0637(17) Uani 1 1 d . . . . .
O8 O 0.5965(2) 0.1846(2) 0.2090(5) 0.0600(15) Uani 1 1 d . . . . .
C6 C 0.3280(3) 0.1735(3) 0.4569(6) 0.0464(18) Uani 1 1 d . . . . .
C8 C 0.3980(3) 0.1606(3) 0.3350(5) 0.0435(15) Uani 1 1 d . . . . .
C12 C 0.4759(3) 0.1705(2) 0.3069(5) 0.0422(16) Uani 1 1 d . . . . .
C7 C 0.3551(2) 0.1474(2) 0.3113(6) 0.0425(16) Uani 1 1 d . . . . .
H7 H 0.349868 0.134811 0.253320 0.051 Uiso 1 1 calc R U . . .
C1 C 0.2530(3) 0.1673(3) 0.5020(6) 0.0523(19) Uani 1 1 d . . . . .
C2 C 0.2435(3) 0.1462(3) 0.4162(6) 0.0493(19) Uani 1 1 d . . . . .
C9 C 0.4042(3) 0.1809(3) 0.4212(5) 0.0444(17) Uani 1 1 d . . . . .
C56 C 0.7185(3) 0.2593(3) 0.1579(6) 0.0508(19) Uani 1 1 d . . . . .
C19 C 0.5719(3) 0.3648(3) 0.3478(6) 0.0502(18) Uani 1 1 d . . . . .
C10 C 0.4360(3) 0.1558(3) 0.2779(5) 0.0433(16) Uani 1 1 d . . . . .
H10 H 0.433192 0.142379 0.219961 0.052 Uiso 1 1 calc R U . . .
C14 C 0.5978(3) 0.2776(3) 0.3730(6) 0.0497(18) Uani 1 1 d . . . . .
C20 C 0.6274(3) 0.3889(3) 0.4574(6) 0.0498(18) Uani 1 1 d . . . . .
H20 H 0.649443 0.382409 0.501433 0.060 Uiso 1 1 calc R U . . .
C15 C 0.5631(3) 0.2894(3) 0.3102(6) 0.0477(17) Uani 1 1 d . . . . .
C21 C 0.6155(3) 0.4330(3) 0.4403(6) 0.0483(17) Uani 1 1 d . . . . .
C38 C 0.5911(3) 0.1325(3) -0.0907(6) 0.0471(18) Uani 1 1 d . . . . .
C59 C 0.6609(3) 0.2687(3) 0.0140(6) 0.0504(19) Uani 1 1 d . . . . .
H59 H 0.640859 0.271430 -0.035238 0.061 Uiso 1 1 calc R U . . .
C18 C 0.6071(3) 0.3548(3) 0.4098(6) 0.0472(17) Uani 1 1 d . . . . .
C13 C 0.4815(2) 0.1913(3) 0.3944(5) 0.0458(17) Uani 1 1 d . . . . .
C26 C 0.5829(3) 0.5187(3) 0.4124(6) 0.0478(18) Uani 1 1 d . . . . .
C24 C 0.5633(3) 0.4834(3) 0.3660(6) 0.055(2) Uani 1 1 d . . . . .
H24 H 0.539483 0.488234 0.325043 0.066 Uiso 1 1 calc R U . . .
C22 C 0.5798(3) 0.4411(3) 0.3817(5) 0.0483(18) Uani 1 1 d . . . . .
C17 C 0.5508(3) 0.3330(3) 0.2974(6) 0.0505(19) Uani 1 1 d . . . . .
H17 H 0.528333 0.340745 0.255127 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3192(3) 0.1526(3) 0.3727(6) 0.0458(17) Uani 1 1 d . . . . .
C60 C 0.7056(3) 0.2630(3) -0.0037(6) 0.0529(19) Uani 1 1 d . . . . .
H60 H 0.716285 0.262865 -0.064299 0.064 Uiso 1 1 calc R U . . .
C27 C 0.5353(3) 0.1167(3) -0.2524(7) 0.057(2) Uani 1 1 d . . . . .
C50 C 0.7451(3) 0.1889(3) 0.2817(6) 0.053(2) Uani 1 1 d . . . . .
C4 C 0.2961(3) 0.1806(3) 0.5202(6) 0.055(2) Uani 1 1 d . . . . .
H4 H 0.303227 0.194349 0.576278 0.066 Uiso 1 1 calc R U . . .
C32 C 0.5328(4) 0.0713(3) -0.2655(7) 0.064(2) Uani 1 1 d . . . . .
H32 H 0.529992 0.051927 -0.215085 0.077 Uiso 1 1 calc R U . . .
C29 C 0.5384(3) 0.1265(4) -0.4142(6) 0.059(2) Uani 1 1 d . . . . .
H29 H 0.539724 0.145349 -0.465669 0.071 Uiso 1 1 calc R U . . .
C61 C 0.7345(3) 0.2576(3) 0.0693(6) 0.0528(19) Uani 1 1 d . . . . .
H61 H 0.765147 0.252780 0.058554 0.063 Uiso 1 1 calc R U . . .
C57 C 0.6737(3) 0.2661(3) 0.1735(6) 0.0484(18) Uani 1 1 d . . . . .
H57 H 0.662872 0.267725 0.233927 0.058 Uiso 1 1 calc R U . . .
C51 C 0.7022(3) 0.1712(3) 0.2707(8) 0.063(2) Uani 1 1 d . . . . .
H51 H 0.679249 0.188574 0.244652 0.075 Uiso 1 1 calc R U . . .
C16 C 0.6191(3) 0.3095(3) 0.4219(6) 0.0498(18) Uani 1 1 d . . . . .
H16 H 0.641754 0.301590 0.463533 0.060 Uiso 1 1 calc R U . . .
C43 C 0.6036(3) 0.1585(3) -0.0176(6) 0.058(2) Uani 1 1 d . . . . .
H43 H 0.584285 0.181015 0.003570 0.070 Uiso 1 1 calc R U . . .
C3 C 0.2755(3) 0.1392(3) 0.3540(6) 0.0471(18) Uani 1 1 d . . . . .
H3 H 0.268637 0.125311 0.297919 0.057 Uiso 1 1 calc R U . . .
C33 C 0.5217(3) 0.1967(3) -0.1424(6) 0.054(2) Uani 1 1 d . . . . .
C39 C 0.6187(3) 0.0981(3) -0.1197(7) 0.060(2) Uani 1 1 d . . . . .
H39 H 0.610400 0.079527 -0.168842 0.072 Uiso 1 1 calc R U . . .
C11 C 0.4449(3) 0.1962(3) 0.4517(6) 0.0525(19) Uani 1 1 d . . . . .
H11 H 0.447873 0.209496 0.509760 0.063 Uiso 1 1 calc R U . . .
C23 C 0.6362(3) 0.4692(3) 0.4867(7) 0.0513(19) Uani 1 1 d . . . . .
H23 H 0.659787 0.464389 0.528115 0.062 Uiso 1 1 calc R U . . .
C42 C 0.6431(3) 0.1522(3) 0.0241(7) 0.063(2) Uani 1 1 d . . . . .
H42 H 0.651223 0.170614 0.073566 0.076 Uiso 1 1 calc R U . . .
C44 C 0.4984(3) 0.1075(3) -0.0728(5) 0.0479(18) Uani 1 1 d . . . . .
C58 C 0.6448(3) 0.2705(3) 0.1016(6) 0.0537(19) Uani 1 1 d . . . . .
H58 H 0.614107 0.274689 0.112278 0.064 Uiso 1 1 calc R U . . .
C25 C 0.6209(3) 0.5105(3) 0.4694(7) 0.056(2) Uani 1 1 d . . . . .
C34 C 0.5521(3) 0.2270(3) -0.1717(7) 0.060(2) Uani 1 1 d . . . . .
H34 H 0.581520 0.217913 -0.184705 0.072 Uiso 1 1 calc R U . . .
C41 C 0.6715(3) 0.1194(3) -0.0046(7) 0.059(2) Uani 1 1 d . . . . .
H41 H 0.699535 0.115998 0.023604 0.071 Uiso 1 1 calc R U . . .
C52 C 0.6939(4) 0.1283(3) 0.2981(8) 0.070(3) Uani 1 1 d . . . . .
H52 H 0.664896 0.116437 0.292679 0.083 Uiso 1 1 calc R U . . .
C35 C 0.5403(4) 0.2699(3) -0.1821(8) 0.070(3) Uani 1 1 d . . . . .
H35 H 0.561238 0.290786 -0.203968 0.085 Uiso 1 1 calc R U . . .
C47 C 0.4387(3) 0.0623(3) 0.0344(7) 0.060(2) Uani 1 1 d . . . . .
H47 H 0.418097 0.046537 0.070790 0.072 Uiso 1 1 calc R U . . .
C31 C 0.5346(4) 0.0546(4) -0.3524(9) 0.078(3) Uani 1 1 d . . . . .
H31 H 0.533916 0.023464 -0.361263 0.094 Uiso 1 1 calc R U . . .
C53 C 0.7271(3) 0.1029(3) 0.3332(9) 0.074(3) Uani 1 1 d . . . . .
H53 H 0.721298 0.073297 0.351286 0.089 Uiso 1 1 calc R U . . .
C28 C 0.5377(3) 0.1450(3) -0.3276(6) 0.057(2) Uani 1 1 d . . . . .
H28 H 0.538702 0.176221 -0.319687 0.069 Uiso 1 1 calc R U . . .
C49 C 0.4560(3) 0.0999(3) -0.1028(6) 0.055(2) Uani 1 1 d . . . . .
H49 H 0.447217 0.109808 -0.161268 0.066 Uiso 1 1 calc R U . . .
C36 C 0.4978(4) 0.2835(3) -0.1611(9) 0.076(3) Uani 1 1 d . . . . .
H36 H 0.489426 0.313574 -0.168436 0.091 Uiso 1 1 calc R U . . .
C023 C 0.4789(3) 0.2089(3) -0.1215(8) 0.066(3) Uani 1 1 d . . . . .
H023 H 0.458011 0.187400 -0.102278 0.079 Uiso 1 1 calc R U . . .
C45 C 0.5104(3) 0.0937(4) 0.0144(8) 0.068(3) Uani 1 1 d . . . . .
H45 H 0.538652 0.101086 0.038425 0.082 Uiso 1 1 calc R U . . .
C48 C 0.4261(3) 0.0778(3) -0.0477(7) 0.059(2) Uani 1 1 d . . . . .
H48 H 0.396510 0.073474 -0.067854 0.070 Uiso 1 1 calc R U . . .
C30 C 0.5373(4) 0.0819(5) -0.4260(8) 0.077(3) Uani 1 1 d . . . . .
H30 H 0.538319 0.069790 -0.485374 0.092 Uiso 1 1 calc R U . . .
C55 C 0.7781(3) 0.1626(4) 0.3191(9) 0.070(3) Uani 1 1 d . . . . .
H55 H 0.806848 0.174498 0.328318 0.084 Uiso 1 1 calc R U . . .
C40 C 0.6591(3) 0.0916(4) -0.0743(7) 0.067(3) Uani 1 1 d . . . . .
H40 H 0.677983 0.067987 -0.091672 0.080 Uiso 1 1 calc R U . . .
C68A C 0.6123(6) 0.5818(7) 0.1688(14) 0.062(4) Uani 0.5 1 d . . P A -1
H68A H 0.583417 0.590824 0.186361 0.074 Uiso 0.5 1 calc R U P A -1
C69A C 0.6444(7) 0.5746(8) 0.2344(17) 0.075(5) Uani 0.5 1 d . . P A -1
H69A H 0.636780 0.578860 0.296262 0.090 Uiso 0.5 1 calc R U P A -1
C70A C 0.6866(9) 0.5616(8) 0.2133(18) 0.068(5) Uani 0.5 1 d . . P A -1
H70A H 0.707761 0.556598 0.259888 0.081 Uiso 0.5 1 calc R U P A -1
C71A C 0.6980(8) 0.5558(9) 0.1226(19) 0.075(6) Uani 0.5 1 d . . P A -1
H71A H 0.727411 0.547928 0.106331 0.090 Uiso 0.5 1 calc R U P A -1
C72A C 0.6667(7) 0.5615(8) 0.0578(17) 0.074(6) Uani 0.5 1 d . . P A -1
H72A H 0.674598 0.555852 -0.003422 0.089 Uiso 0.5 1 calc R U P A -1
C73A C 0.6222(7) 0.5758(8) 0.0767(17) 0.060(5) Uani 0.5 1 d . . P A -1
C46 C 0.4806(4) 0.0692(4) 0.0654(9) 0.079(3) Uani 1 1 d . . . . .
H46 H 0.489415 0.057246 0.122097 0.095 Uiso 1 1 calc R U . . .
C54 C 0.7694(4) 0.1202(4) 0.3423(10) 0.083(4) Uani 1 1 d . . . . .
H54 H 0.792551 0.102101 0.365172 0.100 Uiso 1 1 calc R U . . .
C37 C 0.4671(4) 0.2523(4) -0.1289(10) 0.081(3) Uani 1 1 d . . . . .
H37 H 0.438158 0.261481 -0.112289 0.097 Uiso 1 1 calc R U . . .
C62A C 0.5406(6) 0.5915(7) 0.0936(16) 0.054(4) Uani 0.5 1 d . . P A -2
C67A C 0.4964(6) 0.5991(8) 0.0628(14) 0.057(4) Uani 0.5 1 d . . P A -2
H67A H 0.489903 0.598311 -0.000238 0.069 Uiso 0.5 1 calc R U P A -2
C66A C 0.4649(7) 0.6071(9) 0.1216(15) 0.051(4) Uani 0.5 1 d . . P A -2
H66A H 0.435896 0.613450 0.100114 0.061 Uiso 0.5 1 calc R U P A -2
C65A C 0.4728(6) 0.6066(7) 0.2155(12) 0.055(4) Uani 0.5 1 d . . P A -2
H65A H 0.449020 0.611448 0.256517 0.066 Uiso 0.5 1 calc R U P A -2
C64A C 0.5140(5) 0.5991(6) 0.2479(14) 0.054(3) Uani 0.5 1 d . . P A -2
H64A H 0.519624 0.599197 0.311291 0.064 Uiso 0.5 1 calc R U P A -2
C63A C 0.5481(6) 0.5914(5) 0.1854(14) 0.052(3) Uani 0.5 1 d . . P A -2
H63A H 0.577211 0.585844 0.207163 0.062 Uiso 0.5 1 calc R U P A -2
C73B C 0.6599(7) 0.6328(9) 0.050(2) 0.088(6) Uani 0.5 1 d . . P A -2
H73B H 0.649013 0.654045 0.007832 0.106 Uiso 0.5 1 calc R U P A -2
C69B C 0.6526(8) 0.5613(9) 0.123(2) 0.082(6) Uani 0.5 1 d . . P A -2
H69B H 0.637541 0.533947 0.130531 0.098 Uiso 0.5 1 calc R U P A -2
C71B C 0.7150(7) 0.6068(10) 0.155(2) 0.094(6) Uani 0.5 1 d . . P A -2
H71B H 0.742254 0.611210 0.185543 0.113 Uiso 0.5 1 calc R U P A -2
C72B C 0.6998(8) 0.6396(10) 0.097(2) 0.098(7) Uani 0.5 1 d . . P A -2
H72B H 0.716076 0.666232 0.089144 0.118 Uiso 0.5 1 calc R U P A -2
C68B C 0.6358(6) 0.5914(9) 0.0683(19) 0.064(5) Uani 0.5 1 d . . P A -2
C70B C 0.6926(8) 0.5687(13) 0.169(2) 0.082(6) Uani 0.5 1 d . . P A -2
H70B H 0.703735 0.547237 0.210330 0.099 Uiso 0.5 1 calc R U P A -2
C63B C 0.5086(6) 0.5450(7) 0.0498(15) 0.065(5) Uani 0.5 1 d . . P A -1
H63B H 0.521540 0.518349 0.028258 0.079 Uiso 0.5 1 calc R U P A -1
C64B C 0.4670(7) 0.5431(8) 0.0937(15) 0.069(5) Uani 0.5 1 d . . P A -1
H64B H 0.451483 0.515912 0.100800 0.083 Uiso 0.5 1 calc R U P A -1
C62B C 0.5308(7) 0.5836(8) 0.0375(19) 0.069(5) Uani 0.5 1 d . . P A -1
C65B C 0.4502(8) 0.5821(9) 0.1253(18) 0.074(6) Uani 0.5 1 d . . P A -1
H65B H 0.423569 0.581378 0.159513 0.089 Uiso 0.5 1 calc R U P A -1
C67B C 0.5108(9) 0.6229(9) 0.067(2) 0.081(7) Uani 0.5 1 d . . P A -1
H67B H 0.525991 0.650010 0.057904 0.097 Uiso 0.5 1 calc R U P A -1
C66B C 0.4709(12) 0.6241(12) 0.109(3) 0.104(13) Uani 0.5 1 d . . P A -1
H66B H 0.457454 0.651213 0.126585 0.125 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W001 O6 1.999(5) . ?
W001 O5 2.179(5) . ?
W001 O9 1.986(5) . ?
W001 O7 1.747(6) . ?
W001 O10 2.181(6) . ?
W001 O8 1.705(7) . ?
W002 O3 2.011(6) 7_556 ?
W002 O3 2.011(6) . ?
W002 O2 2.158(5) 7_556 ?
W002 O2 2.158(6) . ?
W002 O1 1.732(7) . ?
W002 O1 1.732(7) 7_556 ?
W003 O13 2.151(6) . ?
W003 O13 2.151(6) 7_556 ?
W003 O12 1.987(5) . ?
W003 O12 1.987(5) 7_556 ?
W003 O14 1.722(8) . ?
W003 O14 1.722(8) 7_556 ?
P2 C56 1.782(9) . ?
P2 C56 1.782(9) 8_665 ?
P2 C50 1.802(9) 8_665 ?
P2 C50 1.802(9) . ?
P1 C38 1.791(9) . ?
P1 C27 1.798(10) . ?
P1 C33 1.814(9) . ?
P1 C44 1.790(8) . ?
P3 C73A 1.63(2) . ?
P3 C62A 1.92(2) . ?
P3 C68B 1.87(2) . ?
P3 C62B 1.70(2) . ?
O6 C12 1.351(10) . ?
O5 C13 1.284(9) . ?
O9 C14 1.334(10) . ?
O3 C2 1.359(9) . ?
O13 C26 1.297(10) . ?
O11 C19 1.360(10) . ?
O11 C22 1.350(10) . ?
O4 C6 1.359(9) . ?
O4 C9 1.360(9) . ?
O10 C15 1.319(10) . ?
O12 C25 1.339(11) . ?
O2 C1 1.281(11) . ?
C6 C5 1.419(12) . ?
C6 C4 1.357(12) . ?
C8 C7 1.402(11) . ?
C8 C9 1.424(11) . ?
C8 C10 1.429(11) . ?
C12 C10 1.356(11) . ?
C12 C13 1.445(11) . ?
C7 H7 0.9500 . ?
C7 C5 1.422(12) . ?
C1 C2 1.445(13) . ?
C1 C4 1.391(12) . ?
C2 C3 1.350(13) . ?
C9 C11 1.390(11) . ?
C56 C61 1.395(13) . ?
C56 C57 1.388(12) . ?
C19 C18 1.437(13) . ?
C19 C17 1.372(12) . ?
C10 H10 0.9500 . ?
C14 C15 1.443(12) . ?
C14 C16 1.365(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.404(12) . ?
C20 C18 1.391(12) . ?
C15 C17 1.384(12) . ?
C21 C22 1.403(12) . ?
C21 C23 1.433(12) . ?
C38 C43 1.388(13) . ?
C38 C39 1.400(12) . ?
C59 H59 0.9500 . ?
C59 C60 1.385(13) . ?
C59 C58 1.381(13) . ?
C18 C16 1.426(12) . ?
C13 C11 1.398(11) . ?
C26 C24 1.397(12) . ?
C26 C25 1.443(13) . ?
C24 H24 0.9500 . ?
C24 C22 1.392(12) . ?
C17 H17 0.9500 . ?
C5 C3 1.407(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.397(13) . ?
C27 C32 1.388(14) . ?
C27 C28 1.402(14) . ?
C50 C51 1.414(12) . ?
C50 C55 1.388(13) . ?
C4 H4 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.378(15) . ?
C29 H29 0.9500 . ?
C29 C28 1.394(14) . ?
C29 C30 1.358(17) . ?
C61 H61 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.379(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(14) . ?
C16 H16 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.354(15) . ?
C3 H3 0.9500 . ?
C33 C34 1.367(13) . ?
C33 C023 1.378(14) . ?
C39 H39 0.9500 . ?
C39 C40 1.405(15) . ?
C11 H11 0.9500 . ?
C23 H23 0.9500 . ?
C23 C25 1.356(12) . ?
C42 H42 0.9500 . ?
C42 C41 1.377(14) . ?
C44 C49 1.376(13) . ?
C44 C45 1.399(14) . ?
C58 H58 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.355(14) . ?
C41 H41 0.9500 . ?
C41 C40 1.379(15) . ?
C52 H52 0.9500 . ?
C52 C53 1.366(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(17) . ?
C47 H47 0.9500 . ?
C47 C48 1.353(14) . ?
C47 C46 1.362(15) . ?
C31 H31 0.9500 . ?
C31 C30 1.367(19) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(15) . ?
C28 H28 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.387(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.403(17) . ?
C023 H023 0.9500 . ?
C023 C37 1.364(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(14) . ?
C48 H48 0.9500 . ?
C30 H30 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.352(15) . ?
C40 H40 0.9500 . ?
C68A H68A 0.9500 . ?
C68A C69A 1.39(3) . ?
C68A C73A 1.40(3) . ?
C69A H69A 0.9500 . ?
C69A C70A 1.37(4) . ?
C70A H70A 0.9500 . ?
C70A C71A 1.39(3) . ?
C71A H71A 0.9500 . ?
C71A C72A 1.36(3) . ?
C72A H72A 0.9500 . ?
C72A C73A 1.44(3) . ?
C46 H46 0.9500 . ?
C54 H54 0.9500 . ?
C37 H37 0.9500 . ?
C62A C67A 1.43(3) . ?
C62A C63A 1.37(3) . ?
C67A H67A 0.9500 . ?
C67A C66A 1.31(3) . ?
C66A H66A 0.9500 . ?
C66A C65A 1.41(3) . ?
C65A H65A 0.9500 . ?
C65A C64A 1.35(2) . ?
C64A H64A 0.9500 . ?
C64A C63A 1.40(3) . ?
C63A H63A 0.9500 . ?
C73B H73B 0.9500 . ?
C73B C72B 1.41(4) . ?
C73B C68B 1.47(4) . ?
C69B H69B 0.9500 . ?
C69B C68B 1.32(4) . ?
C69B C70B 1.41(4) . ?
C71B H71B 0.9500 . ?
C71B C72B 1.39(4) . ?
C71B C70B 1.35(5) . ?
C72B H72B 0.9500 . ?
C70B H70B 0.9500 . ?
C63B H63B 0.9500 . ?
C63B C64B 1.42(3) . ?
C63B C62B 1.36(3) . ?
C64B H64B 0.9500 . ?
C64B C65B 1.37(3) . ?
C62B C67B 1.40(3) . ?
C65B H65B 0.9500 . ?
C65B C66B 1.44(4) . ?
C67B H67B 0.9500 . ?
C67B C66B 1.35(4) . ?
C66B H66B 0.9500 . ?

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
O6 W001 O5 75.3(2) . . ?
O6 W001 O10 84.9(2) . . ?
O5 W001 O10 77.9(2) . . ?
O9 W001 O6 154.9(2) . . ?
O9 W001 O5 85.0(2) . . ?
O9 W001 O10 75.8(2) . . ?
O7 W001 O6 102.9(3) . . ?
O7 W001 O5 89.4(3) . . ?
O7 W001 O9 92.0(3) . . ?
O7 W001 O10 163.0(3) . . ?
O8 W001 O6 91.2(3) . . ?
O8 W001 O5 163.2(3) . . ?
O8 W001 O9 104.9(3) . . ?
O8 W001 O7 103.5(3) . . ?
O8 W001 O10 91.2(3) . . ?
O3 W002 O3 152.7(3) . 7_556 ?
O3 W002 O2 75.4(2) 7_556 7_556 ?
O3 W002 O2 83.2(3) . 7_556 ?
O3 W002 O2 83.2(3) 7_556 . ?
O3 W002 O2 75.3(2) . . ?
O2 W002 O2 76.1(4) . 7_556 ?
O1 W002 O3 91.8(3) . . ?
O1 W002 O3 104.9(3) . 7_556 ?
O1 W002 O3 104.9(3) 7_556 . ?
O1 W002 O3 91.8(3) 7_556 7_556 ?
O1 W002 O2 90.7(3) . 7_556 ?
O1 W002 O2 162.4(3) . . ?
O1 W002 O2 90.7(3) 7_556 . ?
O1 W002 O2 162.4(3) 7_556 7_556 ?
O1 W002 O1 104.4(5) . 7_556 ?
O13 W003 O13 78.8(3) 7_556 . ?
O12 W003 O13 75.5(2) . . ?
O12 W003 O13 83.3(2) 7_556 . ?
O12 W003 O13 75.5(2) 7_556 7_556 ?
O12 W003 O13 83.3(2) . 7_556 ?
O12 W003 O12 152.6(3) . 7_556 ?
O14 W003 O13 90.1(3) . 7_556 ?
O14 W003 O13 163.2(3) . . ?
O14 W003 O13 163.2(3) 7_556 7_556 ?
O14 W003 O13 90.1(3) 7_556 . ?
O14 W003 O12 106.2(3) 7_556 . ?
O14 W003 O12 90.9(3) 7_556 7_556 ?
O14 W003 O12 106.2(3) . 7_556 ?
O14 W003 O12 90.9(3) . . ?
O14 W003 O14 103.3(5) 7_556 . ?
C56 P2 C56 107.7(6) 8_665 . ?
C56 P2 C50 110.2(4) . 8_665 ?
C56 P2 C50 108.9(4) . . ?
C56 P2 C50 108.9(4) 8_665 8_665 ?
C56 P2 C50 110.2(4) 8_665 . ?
C50 P2 C50 111.0(5) 8_665 . ?
C38 P1 C27 111.0(4) . . ?
C38 P1 C33 110.1(4) . . ?
C27 P1 C33 108.9(5) . . ?
C44 P1 C38 108.8(4) . . ?
C44 P1 C27 107.2(4) . . ?
C44 P1 C33 110.8(4) . . ?
C73A P3 C62B 116.2(12) . . ?
C68B P3 C62A 99.8(10) . . ?
C12 O6 W001 120.1(5) . . ?
C13 O5 W001 114.7(5) . . ?
C14 O9 W001 119.7(5) . . ?
C2 O3 W002 118.9(5) . . ?
C26 O13 W003 114.4(5) . . ?
C22 O11 C19 122.0(7) . . ?
C6 O4 C9 121.6(6) . . ?
C15 O10 W001 114.2(5) . . ?
C25 O12 W003 119.5(5) . . ?
C1 O2 W002 114.7(5) . . ?
O4 C6 C5 120.9(7) . . ?
C4 C6 O4 116.5(8) . . ?
C4 C6 C5 122.6(7) . . ?
C7 C8 C9 117.7(7) . . ?
C7 C8 C10 124.6(7) . . ?
C9 C8 C10 117.7(7) . . ?
O6 C12 C10 124.7(7) . . ?
O6 C12 C13 113.4(7) . . ?
C10 C12 C13 121.9(7) . . ?
C8 C7 H7 119.4 . . ?
C8 C7 C5 121.1(7) . . ?
C5 C7 H7 119.4 . . ?
O2 C1 C2 116.7(7) . . ?
O2 C1 C4 124.4(9) . . ?
C4 C1 C2 118.9(8) . . ?
O3 C2 C1 112.8(8) . . ?
C3 C2 O3 125.7(8) . . ?
C3 C2 C1 121.5(7) . . ?
O4 C9 C8 121.0(7) . . ?
O4 C9 C11 115.8(7) . . ?
C11 C9 C8 123.2(7) . . ?
C61 C56 P2 119.7(7) . . ?
C57 C56 P2 119.9(7) . . ?
C57 C56 C61 120.0(8) . . ?
O11 C19 C18 118.7(7) . . ?
O11 C19 C17 118.5(8) . . ?
C17 C19 C18 122.8(8) . . ?
C8 C10 H10 120.2 . . ?
C12 C10 C8 119.7(7) . . ?
C12 C10 H10 120.2 . . ?
O9 C14 C15 115.6(7) . . ?
O9 C14 C16 123.9(8) . . ?
C16 C14 C15 120.5(8) . . ?
C21 C20 H20 120.0 . . ?
C18 C20 H20 120.0 . . ?
C18 C20 C21 120.0(8) . . ?
O10 C15 C14 114.5(7) . . ?
O10 C15 C17 124.3(8) . . ?
C17 C15 C14 121.2(8) . . ?
C20 C21 C23 121.7(8) . . ?
C22 C21 C20 118.3(8) . . ?
C22 C21 C23 119.8(7) . . ?
C43 C38 P1 120.0(7) . . ?
C43 C38 C39 119.7(9) . . ?
C39 C38 P1 120.0(7) . . ?
C60 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
C58 C59 C60 121.7(9) . . ?
C20 C18 C19 119.4(7) . . ?
C20 C18 C16 122.5(8) . . ?
C16 C18 C19 118.0(8) . . ?
O5 C13 C12 116.5(7) . . ?
O5 C13 C11 123.9(7) . . ?
C11 C13 C12 119.6(7) . . ?
O13 C26 C24 124.8(8) . . ?
O13 C26 C25 115.7(7) . . ?
C24 C26 C25 119.5(8) . . ?
C26 C24 H24 121.1 . . ?
C22 C24 C26 117.8(8) . . ?
C22 C24 H24 121.1 . . ?
O11 C22 C21 121.3(8) . . ?
O11 C22 C24 116.2(8) . . ?
C24 C22 C21 122.5(8) . . ?
C19 C17 C15 117.9(8) . . ?
C19 C17 H17 121.0 . . ?
C15 C17 H17 121.0 . . ?
C6 C5 C7 117.6(7) . . ?
C3 C5 C6 118.4(8) . . ?
C3 C5 C7 123.9(8) . . ?
C59 C60 H60 120.7 . . ?
C59 C60 C61 118.6(9) . . ?
C61 C60 H60 120.7 . . ?
C32 C27 P1 119.6(8) . . ?
C32 C27 C28 119.8(9) . . ?
C28 C27 P1 120.6(7) . . ?
C51 C50 P2 118.1(7) . . ?
C55 C50 P2 122.6(7) . . ?
C55 C50 C51 119.2(9) . . ?
C6 C4 C1 119.1(8) . . ?
C6 C4 H4 120.5 . . ?
C1 C4 H4 120.5 . . ?
C27 C32 H32 120.4 . . ?
C31 C32 C27 119.3(11) . . ?
C31 C32 H32 120.4 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C30 C29 C28 121.0(10) . . ?
C56 C61 C60 120.0(8) . . ?
C56 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.2(8) . . ?
C58 C57 H57 119.9 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.2(9) . . ?
C52 C51 H51 120.4 . . ?
C14 C16 C18 119.4(8) . . ?
C14 C16 H16 120.3 . . ?
C18 C16 H16 120.3 . . ?
C38 C43 H43 119.5 . . ?
C42 C43 C38 120.9(9) . . ?
C42 C43 H43 119.5 . . ?
C2 C3 C5 119.5(8) . . ?
C2 C3 H3 120.2 . . ?
C5 C3 H3 120.2 . . ?
C34 C33 P1 118.9(7) . . ?
C34 C33 C023 121.4(9) . . ?
C023 C33 P1 119.6(7) . . ?
C38 C39 H39 120.8 . . ?
C38 C39 C40 118.4(9) . . ?
C40 C39 H39 120.8 . . ?
C9 C11 C13 118.0(7) . . ?
C9 C11 H11 121.0 . . ?
C13 C11 H11 121.0 . . ?
C21 C23 H23 121.2 . . ?
C25 C23 C21 117.6(8) . . ?
C25 C23 H23 121.2 . . ?
C43 C42 H42 119.7 . . ?
C43 C42 C41 120.7(10) . . ?
C41 C42 H42 119.7 . . ?
C49 C44 P1 121.3(7) . . ?
C49 C44 C45 119.2(8) . . ?
C45 C44 P1 119.3(7) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 C59 119.5(8) . . ?
C57 C58 H58 120.2 . . ?
O12 C25 C26 113.4(8) . . ?
O12 C25 C23 123.9(9) . . ?
C23 C25 C26 122.6(9) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(10) . . ?
C35 C34 H34 120.0 . . ?
C42 C41 H41 120.1 . . ?
C42 C41 C40 119.8(10) . . ?
C40 C41 H41 120.1 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(9) . . ?
C53 C52 H52 119.8 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(9) . . ?
C36 C35 H35 119.9 . . ?
C48 C47 H47 119.7 . . ?
C48 C47 C46 120.6(9) . . ?
C46 C47 H47 119.7 . . ?
C32 C31 H31 119.3 . . ?
C30 C31 C32 121.3(11) . . ?
C30 C31 H31 119.3 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.1(9) . . ?
C54 C53 H53 119.9 . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.7(9) . . ?
C29 C28 H28 120.7 . . ?
C44 C49 H49 120.0 . . ?
C44 C49 C48 120.0(9) . . ?
C48 C49 H49 120.0 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.4(10) . . ?
C37 C36 H36 120.3 . . ?
C33 C023 H023 120.5 . . ?
C37 C023 C33 119.0(10) . . ?
C37 C023 H023 120.5 . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.2(10) . . ?
C46 C45 H45 120.4 . . ?
C47 C48 C49 120.5(9) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C29 C30 C31 119.9(10) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C50 C55 H55 119.9 . . ?
C54 C55 C50 120.3(10) . . ?
C54 C55 H55 119.9 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(9) . . ?
C41 C40 H40 119.8 . . ?
C69A C68A H68A 119.8 . . ?
C69A C68A C73A 120.4(19) . . ?
C73A C68A H68A 119.8 . . ?
C68A C69A H69A 118.7 . . ?
C70A C69A C68A 123(2) . . ?
C70A C69A H69A 118.7 . . ?
C69A C70A H70A 120.5 . . ?
C69A C70A C71A 119(3) . . ?
C71A C70A H70A 120.5 . . ?
C70A C71A H71A 120.4 . . ?
C72A C71A C70A 119(2) . . ?
C72A C71A H71A 120.4 . . ?
C71A C72A H72A 118.2 . . ?
C71A C72A C73A 124(2) . . ?
C73A C72A H72A 118.2 . . ?
C68A C73A P3 120.0(17) . . ?
C68A C73A C72A 115(2) . . ?
C72A C73A P3 124.8(19) . . ?
C47 C46 C45 120.3(10) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C53 C54 H54 119.6 . . ?
C55 C54 C53 120.8(10) . . ?
C55 C54 H54 119.6 . . ?
C36 C37 H37 120.0 . . ?
C023 C37 C36 119.9(11) . . ?
C023 C37 H37 120.0 . . ?
C67A C62A P3 115.4(17) . . ?
C63A C62A P3 126.5(14) . . ?
C63A C62A C67A 118.1(18) . . ?
C62A C67A H67A 120.1 . . ?
C66A C67A C62A 120(2) . . ?
C66A C67A H67A 120.1 . . ?
C67A C66A H66A 119.1 . . ?
C67A C66A C65A 121.7(18) . . ?
C65A C66A H66A 119.1 . . ?
C66A C65A H65A 119.8 . . ?
C64A C65A C66A 120.5(18) . . ?
C64A C65A H65A 119.8 . . ?
C65A C64A H64A 120.9 . . ?
C65A C64A C63A 118.2(18) . . ?
C63A C64A H64A 120.9 . . ?
C62A C63A C64A 121.6(16) . . ?
C62A C63A H63A 119.2 . . ?
C64A C63A H63A 119.2 . . ?
C72B C73B H73B 121.4 . . ?
C72B C73B C68B 117(3) . . ?
C68B C73B H73B 121.4 . . ?
C68B C69B H69B 119.4 . . ?
C68B C69B C70B 121(3) . . ?
C70B C69B H69B 119.4 . . ?
C72B C71B H71B 118.7 . . ?
C70B C71B H71B 118.7 . . ?
C70B C71B C72B 123(3) . . ?
C73B C72B H72B 120.5 . . ?
C71B C72B C73B 119(3) . . ?
C71B C72B H72B 120.5 . . ?
C73B C68B P3 114(2) . . ?
C69B C68B P3 125(2) . . ?
C69B C68B C73B 121(2) . . ?
C69B C70B H70B 120.4 . . ?
C71B C70B C69B 119(3) . . ?
C71B C70B H70B 120.4 . . ?
C64B C63B H63B 118.8 . . ?
C62B C63B H63B 118.8 . . ?
C62B C63B C64B 122.4(19) . . ?
C63B C64B H64B 121.6 . . ?
C65B C64B C63B 117(2) . . ?
C65B C64B H64B 121.6 . . ?
C63B C62B P3 121.1(16) . . ?
C63B C62B C67B 118(2) . . ?
C67B C62B P3 120(2) . . ?
C64B C65B H65B 118.5 . . ?
C64B C65B C66B 123(3) . . ?
C66B C65B H65B 118.5 . . ?
C62B C67B H67B 118.3 . . ?
C66B C67B C62B 123(3) . . ?
C66B C67B H67B 118.3 . . ?
C65B C66B H66B 122.0 . . ?
C67B C66B C65B 116(3) . . ?
C67B C66B H66B 122.0 . . ?

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 O6 C12 C10 179.2(6) . . . . ?
W001 O6 C12 C13 -1.3(9) . . . . ?
W001 O5 C13 C12 -0.7(10) . . . . ?
W001 O5 C13 C11 179.4(7) . . . . ?
W001 O9 C14 C15 -5.7(9) . . . . ?
W001 O9 C14 C16 175.2(6) . . . . ?
W001 O10 C15 C14 1.9(9) . . . . ?
W001 O10 C15 C17 -177.1(7) . . . . ?
W002 O3 C2 C1 8.9(9) . . . . ?
W002 O3 C2 C3 -171.0(7) . . . . ?
W002 O2 C1 C2 -9.0(10) . . . . ?
W002 O2 C1 C4 171.6(7) . . . . ?
W003 O13 C26 C24 173.7(7) . . . . ?
W003 O13 C26 C25 -6.3(9) . . . . ?
W003 O12 C25 C26 11.5(10) . . . . ?
W003 O12 C25 C23 -165.0(7) . . . . ?
P2 C56 C61 C60 172.5(7) . . . . ?
P2 C56 C57 C58 -171.0(7) . . . . ?
P2 C50 C51 C52 -177.2(9) . . . . ?
P2 C50 C55 C54 179.5(10) . . . . ?
P1 C38 C43 C42 175.3(7) . . . . ?
P1 C38 C39 C40 -174.0(7) . . . . ?
P1 C27 C32 C31 -175.6(9) . . . . ?
P1 C27 C28 C29 176.8(7) . . . . ?
P1 C33 C34 C35 174.3(9) . . . . ?
P1 C33 C023 C37 -176.5(10) . . . . ?
P1 C44 C49 C48 -176.4(7) . . . . ?
P1 C44 C45 C46 -179.4(9) . . . . ?
P3 C62A C67A C66A -176(2) . . . . ?
P3 C62A C63A C64A 177.0(14) . . . . ?
P3 C62B C67B C66B -171(3) . . . . ?
O6 C12 C10 C8 179.2(7) . . . . ?
O6 C12 C13 O5 1.2(11) . . . . ?
O6 C12 C13 C11 -178.9(8) . . . . ?
O5 C13 C11 C9 179.4(8) . . . . ?
O9 C14 C15 O10 2.1(11) . . . . ?
O9 C14 C15 C17 -178.8(8) . . . . ?
O9 C14 C16 C18 178.5(8) . . . . ?
O3 C2 C3 C5 180.0(7) . . . . ?
O13 C26 C24 C22 -175.9(8) . . . . ?
O13 C26 C25 O12 -2.7(12) . . . . ?
O13 C26 C25 C23 173.9(9) . . . . ?
O11 C19 C18 C20 -0.5(12) . . . . ?
O11 C19 C18 C16 177.8(7) . . . . ?
O11 C19 C17 C15 -178.0(8) . . . . ?
O4 C6 C5 C7 -0.5(12) . . . . ?
O4 C6 C5 C3 -179.1(7) . . . . ?
O4 C6 C4 C1 179.2(8) . . . . ?
O4 C9 C11 C13 -177.9(8) . . . . ?
O10 C15 C17 C19 177.6(8) . . . . ?
O2 C1 C2 O3 0.7(11) . . . . ?
O2 C1 C2 C3 -179.4(8) . . . . ?
O2 C1 C4 C6 179.7(9) . . . . ?
C6 O4 C9 C8 3.3(12) . . . . ?
C6 O4 C9 C11 -178.7(8) . . . . ?
C6 C5 C3 C2 -0.5(12) . . . . ?
C8 C7 C5 C6 2.9(12) . . . . ?
C8 C7 C5 C3 -178.5(7) . . . . ?
C8 C9 C11 C13 0.1(13) . . . . ?
C12 C13 C11 C9 -0.5(13) . . . . ?
C7 C8 C9 O4 -0.9(11) . . . . ?
C7 C8 C9 C11 -178.7(8) . . . . ?
C7 C8 C10 C12 178.7(7) . . . . ?
C7 C5 C3 C2 -179.0(8) . . . . ?
C1 C2 C3 C5 0.1(12) . . . . ?
C2 C1 C4 C6 0.3(13) . . . . ?
C9 O4 C6 C5 -2.6(12) . . . . ?
C9 O4 C6 C4 177.4(8) . . . . ?
C9 C8 C7 C5 -2.3(11) . . . . ?
C9 C8 C10 C12 -0.2(11) . . . . ?
C56 P2 C56 C61 143.5(9) 8_665 . . . ?
C56 P2 C56 C57 -44.4(6) 8_665 . . . ?
C56 P2 C50 C51 86.1(9) 8_665 . . . ?
C56 P2 C50 C51 -31.7(9) . . . . ?
C56 P2 C50 C55 -91.6(10) 8_665 . . . ?
C56 P2 C50 C55 150.5(9) . . . . ?
C56 C57 C58 C59 -0.9(13) . . . . ?
C19 O11 C22 C21 -0.4(12) . . . . ?
C19 O11 C22 C24 -179.7(8) . . . . ?
C19 C18 C16 C14 1.7(12) . . . . ?
C10 C8 C7 C5 178.8(7) . . . . ?
C10 C8 C9 O4 178.1(7) . . . . ?
C10 C8 C9 C11 0.3(12) . . . . ?
C10 C12 C13 O5 -179.3(8) . . . . ?
C10 C12 C13 C11 0.6(13) . . . . ?
C14 C15 C17 C19 -1.3(13) . . . . ?
C20 C21 C22 O11 -4.3(13) . . . . ?
C20 C21 C22 C24 175.1(9) . . . . ?
C20 C21 C23 C25 -176.6(9) . . . . ?
C20 C18 C16 C14 179.9(8) . . . . ?
C15 C14 C16 C18 -0.5(12) . . . . ?
C21 C20 C18 C19 -4.1(12) . . . . ?
C21 C20 C18 C16 177.7(8) . . . . ?
C21 C23 C25 O12 -179.0(8) . . . . ?
C21 C23 C25 C26 4.9(13) . . . . ?
C38 P1 C27 C32 77.5(9) . . . . ?
C38 P1 C27 C28 -100.8(8) . . . . ?
C38 P1 C33 C34 44.8(9) . . . . ?
C38 P1 C33 C023 -139.7(8) . . . . ?
C38 P1 C44 C49 -168.6(7) . . . . ?
C38 P1 C44 C45 16.7(9) . . . . ?
C38 C43 C42 C41 -0.8(15) . . . . ?
C38 C39 C40 C41 -1.7(15) . . . . ?
C59 C60 C61 C56 -1.9(13) . . . . ?
C18 C19 C17 C15 2.6(13) . . . . ?
C18 C20 C21 C22 6.4(13) . . . . ?
C18 C20 C21 C23 -178.8(8) . . . . ?
C13 C12 C10 C8 -0.3(11) . . . . ?
C26 C24 C22 O11 178.0(8) . . . . ?
C26 C24 C22 C21 -1.3(14) . . . . ?
C24 C26 C25 O12 177.4(8) . . . . ?
C24 C26 C25 C23 -6.1(14) . . . . ?
C22 O11 C19 C18 2.8(12) . . . . ?
C22 O11 C19 C17 -176.7(8) . . . . ?
C22 C21 C23 C25 -1.9(13) . . . . ?
C17 C19 C18 C20 178.9(8) . . . . ?
C17 C19 C18 C16 -2.8(13) . . . . ?
C5 C6 C4 C1 -0.8(14) . . . . ?
C60 C59 C58 C57 -0.7(13) . . . . ?
C27 P1 C38 C43 160.0(7) . . . . ?
C27 P1 C38 C39 -27.4(8) . . . . ?
C27 P1 C33 C34 -77.2(9) . . . . ?
C27 P1 C33 C023 98.3(9) . . . . ?
C27 P1 C44 C49 -48.5(8) . . . . ?
C27 P1 C44 C45 136.8(8) . . . . ?
C27 C32 C31 C30 -2.1(18) . . . . ?
C50 P2 C56 C61 24.8(8) 8_665 . . . ?
C50 P2 C56 C61 -97.1(8) . . . . ?
C50 P2 C56 C57 75.1(8) . . . . ?
C50 P2 C56 C57 -163.0(7) 8_665 . . . ?
C50 P2 C50 C51 -153.2(10) 8_665 . . . ?
C50 P2 C50 C55 29.1(8) 8_665 . . . ?
C50 C51 C52 C53 -1.9(18) . . . . ?
C50 C55 C54 C53 -3(2) . . . . ?
C4 C6 C5 C7 179.4(8) . . . . ?
C4 C6 C5 C3 0.8(13) . . . . ?
C4 C1 C2 O3 -179.9(8) . . . . ?
C4 C1 C2 C3 0.0(13) . . . . ?
C32 C27 C28 C29 -1.4(14) . . . . ?
C32 C31 C30 C29 0.2(19) . . . . ?
C61 C56 C57 C58 1.1(13) . . . . ?
C57 C56 C61 C60 0.4(13) . . . . ?
C51 C50 C55 C54 1.8(18) . . . . ?
C51 C52 C53 C54 1(2) . . . . ?
C16 C14 C15 O10 -178.7(8) . . . . ?
C16 C14 C15 C17 0.3(13) . . . . ?
C43 C38 C39 C40 -1.3(13) . . . . ?
C43 C42 C41 C40 -2.3(15) . . . . ?
C33 P1 C38 C43 39.3(8) . . . . ?
C33 P1 C38 C39 -148.1(7) . . . . ?
C33 P1 C27 C32 -161.1(8) . . . . ?
C33 P1 C27 C28 20.7(9) . . . . ?
C33 P1 C44 C49 70.2(8) . . . . ?
C33 P1 C44 C45 -104.5(8) . . . . ?
C33 C34 C35 C36 1.6(18) . . . . ?
C33 C023 C37 C36 3(2) . . . . ?
C39 C38 C43 C42 2.6(13) . . . . ?
C23 C21 C22 O11 -179.1(8) . . . . ?
C23 C21 C22 C24 0.2(14) . . . . ?
C42 C41 C40 C39 3.6(16) . . . . ?
C44 P1 C38 C43 -82.3(8) . . . . ?
C44 P1 C38 C39 90.3(7) . . . . ?
C44 P1 C27 C32 -41.2(9) . . . . ?
C44 P1 C27 C28 140.6(8) . . . . ?
C44 P1 C33 C34 165.2(8) . . . . ?
C44 P1 C33 C023 -19.3(10) . . . . ?
C44 C49 C48 C47 -2.1(15) . . . . ?
C44 C45 C46 C47 -6.2(19) . . . . ?
C58 C59 C60 C61 2.1(13) . . . . ?
C25 C26 C24 C22 4.1(13) . . . . ?
C34 C33 C023 C37 -1.1(17) . . . . ?
C34 C35 C36 C37 0.0(19) . . . . ?
C52 C53 C54 C55 2(2) . . . . ?
C35 C36 C37 C023 -2(2) . . . . ?
C28 C27 C32 C31 2.7(16) . . . . ?
C28 C29 C30 C31 1.1(17) . . . . ?
C49 C44 C45 C46 5.8(16) . . . . ?
C023 C33 C34 C35 -1.0(16) . . . . ?
C45 C44 C49 C48 -1.7(14) . . . . ?
C48 C47 C46 C45 2.5(19) . . . . ?
C30 C29 C28 C27 -0.5(14) . . . . ?
C55 C50 C51 C52 0.6(16) . . . . ?
C68A C69A C70A C71A 1(4) . . . . ?
C69A C68A C73A P3 179.6(18) . . . . ?
C69A C68A C73A C72A 1(3) . . . . ?
C69A C70A C71A C72A -2(4) . . . . ?
C70A C71A C72A C73A 3(4) . . . . ?
C71A C72A C73A P3 179(2) . . . . ?
C71A C72A C73A C68A -3(4) . . . . ?
C73A P3 C62B C63B -82(3) . . . . ?
C73A P3 C62B C67B 90(3) . . . . ?
C73A C68A C69A C70A 0(3) . . . . ?
C46 C47 C48 C49 1.7(16) . . . . ?
C62A P3 C68B C73B -109.7(18) . . . . ?
C62A P3 C68B C69B 77(2) . . . . ?
C62A C67A C66A C65A -3(4) . . . . ?
C67A C62A C63A C64A -1(3) . . . . ?
C67A C66A C65A C64A 2(4) . . . . ?
C66A C65A C64A C63A -1(3) . . . . ?
C65A C64A C63A C62A 1(3) . . . . ?
C63A C62A C67A C66A 2(3) . . . . ?
C72B C73B C68B P3 -178(2) . . . . ?
C72B C73B C68B C69B -4(4) . . . . ?
C72B C71B C70B C69B 1(5) . . . . ?
C68B C73B C72B C71B 2(4) . . . . ?
C68B C69B C70B C71B -3(4) . . . . ?
C70B C69B C68B P3 178(2) . . . . ?
C70B C69B C68B C73B 4(4) . . . . ?
C70B C71B C72B C73B -1(4) . . . . ?
C63B C64B C65B C66B 5(4) . . . . ?
C63B C62B C67B C66B 1(5) . . . . ?
C64B C63B C62B P3 170.1(18) . . . . ?
C64B C63B C62B C67B -2(4) . . . . ?
C64B C65B C66B C67B -6(6) . . . . ?
C62B P3 C73A C68A -19(2) . . . . ?
C62B P3 C73A C72A 160(2) . . . . ?
C62B C63B C64B C65B -1(4) . . . . ?
C62B C67B C66B C65B 3(6) . . . . ?

_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 0.014 0.254 0.178 46.8 14.9 '1.5 water'
2 -0.084 0.224 0.581 139.2 33.5 '2 methanol'
3 -0.014 0.746 0.678 46.8 14.1 '1.5 water'
4 0.084 0.776 0.081 139.2 31.6 '2 methanol'
5 0.224 0.916 0.419 139.2 33.5 '2 methanol'
6 0.246 0.514 0.928 46.8 13.5 '1.5 water'
7 0.254 0.014 0.822 46.8 14.0 '1.5 water'
8 0.276 0.416 0.331 139.2 33.1 '2 methanol'
9 0.416 0.276 0.669 139.2 34.4 '2 methanol'
10 0.584 0.724 0.169 139.2 34.0 '2 methanol'
11 0.486 0.754 0.572 46.8 12.9 '1.5 water'
12 0.514 0.246 0.072 46.8 13.5 '1.5 water'
13 0.724 0.584 0.831 139.2 31.9 '2 methanol'
14 0.746 -0.014 0.322 46.8 12.8 '1.5 water'
15 0.754 0.486 0.428 46.8 15.1 '1.5 water'
16 0.776 0.084 0.919 139.2 35.0 '2 methanol'

_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
;
