# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_p-1_a
_database_code_depnum_ccdc_archive 'CCDC 2310865'
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2023-11-28
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 O44 P6 S V12, 0.5(C4 H16 N2)'
_chemical_formula_sum            'C38 H38 N O44 P6 S V12'
_chemical_formula_weight         2041.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   18.799(4)
_cell_length_b                   25.986(6)
_cell_length_c                   18.008(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8797(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      24.892
_cell_measurement_theta_min      2.304
_shelx_estimated_absorpt_T_max   0.683
_shelx_estimated_absorpt_T_min   0.614
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  0.0912
_exptl_absorpt_correction_T_min  0.0604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1457 before and 0.0832 after correction.
The Ratio of minimum to maximum transmission is 0.6623.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4028
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1144
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            77577
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.168
_diffrn_reflns_theta_max         25.168
_diffrn_reflns_theta_min         2.216
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5417
_reflns_number_total             8039
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8039
_refine_ls_number_restraints     498
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1180P)²+17.8001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2119
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 C3, C5, C11, C21, C23, C25
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
2. Uiso/Uaniso restraints and constraints
C1 \\sim C14 \\sim C13 \\sim C24 \\sim C18 \\sim C10 \\sim C4 \\sim C5 \\sim
C21 \\sim C11 \\sim C23 \\sim C3 \\sim C25 \\sim C7 \\sim C15 \\sim C2 \\sim
C17 \\sim C9 \\sim C19 \\sim C12 \\sim C16 \\sim C20 \\sim C22 \\sim C26 \\sim
C6 \\sim C8: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 5A
3. Rigid body (RIGU) restrains
 P1, C2, C2, C7, C7, C9, C9, C15, C15, C17, C17, C19, C19
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 C3, C5, C11, C21, C23, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C7, C9, C15, C17, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C21(0.5) H21(0.5) C11(0.5) H11(0.5) C23(0.5) H23(0.5) C3(0.5)
 H3(0.5) C25(0.5) H25(0.5) C7(0.5) C15(0.5) H15(0.5) C2(0.5) H2(0.5) C17(0.5)
 H17(0.5) C9(0.5) H9(0.5) C19(0.5) H19(0.5) H1A(0.5) H1B(0.5) H6A(0.25)
 H6B(0.5) H6C(0.5) H8A(0.5) H8B(0.5) H8C(0.5)
5.a Riding coordinates:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
5.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C24(H24), C18(H18), C10(H10), C21(H21), C11(H11),
 C23(H23), C3(H3), C25(H25), C15(H15), C2(H2), C17(H17), C9(H9), C19(H19),
 C12(H12), C16(H16), C20(H20), C22(H22), C26(H26)
5.d Fitted hexagon refined as free rotating group:
 C1(C14,C13,C24,C18,C10), C5(C21,C11,C23,C3,C25), C7(C15,C2,C17,C9,C19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
V1 V 0.77134(6) 0.41635(4) 0.47669(6) 0.0466(3) Uani 1 1 d . . . . .
V2 V 0.59471(6) 0.30842(4) 0.61502(6) 0.0457(3) Uani 1 1 d . . . . .
V3 V 0.92485(9) 0.250000 0.46102(10) 0.0583(5) Uani 1 2 d S T P . .
V4 V 0.59234(6) 0.36742(4) 0.43676(6) 0.0456(3) Uani 1 1 d . . . . .
V5 V 0.82364(9) 0.250000 0.32759(9) 0.0533(4) Uani 1 2 d S T P . .
V6 V 0.76034(6) 0.36651(4) 0.66722(6) 0.0460(3) Uani 1 1 d . . . . .
V7 V 0.64813(6) 0.40872(4) 0.57421(6) 0.0495(3) Uani 1 1 d . . . . .
S1 S 0.73277(16) 0.250000 0.50677(18) 0.0711(8) Uani 1 2 d S T P . .
P1 P 0.71053(11) 0.250000 0.72057(12) 0.0379(5) Uani 1 2 d S T P . .
P2 P 0.72687(9) 0.35461(6) 0.32410(9) 0.0456(4) Uani 1 1 d . . . . .
P3 P 0.90058(9) 0.35426(7) 0.56159(10) 0.0503(4) Uani 1 1 d . . . . .
P4 P 0.53000(11) 0.250000 0.46850(12) 0.0392(5) Uani 1 2 d S T P A .
O1 O 0.6449(3) 0.250000 0.6682(3) 0.0411(13) Uani 1 2 d S T P B .
O2 O 0.8734(2) 0.20223(18) 0.3953(2) 0.0537(11) Uani 1 1 d . . . . .
O3 O 0.8077(5) 0.250000 0.5302(5) 0.091(3) Uani 1 2 d S T P . .
O4 O 0.6574(2) 0.36337(16) 0.6532(2) 0.0485(10) Uani 1 1 d . . . . .
O5 O 0.5325(3) 0.4043(2) 0.4051(3) 0.0658(13) Uani 1 1 d . . . . .
O6 O 0.5579(3) 0.250000 0.5487(3) 0.0432(13) Uani 1 2 d S T P . .
O7 O 0.7472(2) 0.41234(16) 0.5822(2) 0.0515(11) Uani 1 1 d . . . . .
O8 O 0.8610(2) 0.38036(17) 0.4986(3) 0.0541(11) Uani 1 1 d . . . . .
O9 O 0.6122(3) 0.46143(19) 0.6019(3) 0.0679(14) Uani 1 1 d . . . . .
O10 O 0.7747(2) 0.37942(16) 0.3817(2) 0.0492(10) Uani 1 1 d . . . . .
O11 O 1.0015(4) 0.250000 0.4251(4) 0.085(3) Uani 1 2 d S T P . .
O12 O 0.5767(2) 0.36373(17) 0.5431(2) 0.0484(10) Uani 1 1 d . . . . .
O13 O 0.5532(3) 0.29728(18) 0.4271(2) 0.0584(12) Uani 1 1 d . . . . .
O14 O 0.8532(2) 0.34536(19) 0.6293(3) 0.0564(12) Uani 1 1 d . . . . .
O15 O 0.7546(2) 0.29704(17) 0.7095(3) 0.0552(12) Uani 1 1 d . . . . .
O16 O 0.7543(3) 0.30310(18) 0.2983(3) 0.0593(12) Uani 1 1 d . . . . .
O17 O 0.6949(2) 0.29575(17) 0.5354(3) 0.0546(11) Uani 1 1 d . . . . .
O18 O 0.6497(2) 0.34955(19) 0.3506(2) 0.0551(11) Uani 1 1 d . . . . .
O19 O 0.7761(3) 0.40290(19) 0.7369(3) 0.0625(13) Uani 1 1 d . . . . .
O20 O 0.9344(2) 0.30406(18) 0.5367(3) 0.0560(11) Uani 1 1 d . . . . .
O21 O 0.8764(4) 0.250000 0.2612(4) 0.085(2) Uani 1 2 d S T P . .
O22 O 0.6678(2) 0.41288(15) 0.4726(2) 0.0479(10) Uani 1 1 d . . . . .
O23 O 0.7314(5) 0.250000 0.4252(5) 0.085(2) Uani 1 2 d S T P . .
O24 O 0.5271(2) 0.31489(18) 0.6674(3) 0.0558(11) Uani 1 1 d . . . . .
O25 O 0.7918(3) 0.47419(17) 0.4584(3) 0.0573(12) Uani 1 1 d . . . . .
C1 C 0.7256(4) 0.39378(18) 0.2429(3) 0.0714(17) Uani 1 1 d G U . . .
C14 C 0.7116(4) 0.37145(16) 0.1743(3) 0.095(2) Uani 1 1 d G U . . .
H14 H 0.705073 0.335290 0.170545 0.114 Uiso 1 1 calc R U . . .
C13 C 0.7073(4) 0.4020(2) 0.1111(2) 0.103(2) Uani 1 1 d G U . . .
H13 H 0.697782 0.386750 0.064185 0.124 Uiso 1 1 calc R U . . .
C24 C 0.7169(4) 0.4549(2) 0.1165(3) 0.100(2) Uani 1 1 d G U . . .
H24 H 0.713941 0.475810 0.073330 0.121 Uiso 1 1 calc R U . . .
C18 C 0.7308(4) 0.47725(16) 0.1851(3) 0.095(2) Uani 1 1 d G U . . .
H18 H 0.737393 0.513411 0.188835 0.114 Uiso 1 1 calc R U . . .
C10 C 0.7352(4) 0.44669(19) 0.2483(3) 0.088(2) Uani 1 1 d G U . . .
H10 H 0.744684 0.461952 0.295196 0.106 Uiso 1 1 calc R U . . .
C4 C 0.9726(4) 0.3941(3) 0.5929(5) 0.0763(18) Uani 1 1 d . U . . .
C5 C 0.4351(3) 0.250000 0.4706(4) 0.073(2) Uani 1 2 d GS TU P . .
C21 C 0.3954(4) 0.2374(4) 0.5331(4) 0.080(3) Uani 0.5 1 d G U P A -1
H21 H 0.418522 0.225138 0.576584 0.096 Uiso 0.5 1 calc R U P A -1
C11 C 0.3218(4) 0.2426(6) 0.5321(4) 0.086(3) Uani 0.5 1 d G U P A -1
H11 H 0.294664 0.234005 0.574798 0.103 Uiso 0.5 1 calc R U P A -1
C23 C 0.2879(3) 0.2605(6) 0.4685(5) 0.088(3) Uani 0.5 1 d G U P A -1
H23 H 0.237655 0.264135 0.467781 0.105 Uiso 0.5 1 calc R U P A -1
C3 C 0.3276(4) 0.2732(5) 0.4060(4) 0.086(3) Uani 0.5 1 d G U P A -1
H3 H 0.304503 0.285397 0.362550 0.103 Uiso 0.5 1 calc R U P A -1
C25 C 0.4012(4) 0.2679(3) 0.4071(4) 0.083(3) Uani 0.5 1 d G U P A -1
H25 H 0.428362 0.276530 0.364336 0.100 Uiso 0.5 1 calc R U P A -1
C7 C 0.6785(4) 0.2445(5) 0.8129(3) 0.0587(16) Uani 0.5 1 d G U P B -1
C15 C 0.6570(5) 0.2870(4) 0.8540(5) 0.0629(17) Uani 0.5 1 d G U P B -1
H15 H 0.661987 0.320627 0.834017 0.076 Uiso 0.5 1 calc R U P B -1
C2 C 0.6281(5) 0.2803(3) 0.9244(5) 0.0655(18) Uani 0.5 1 d G U P B -1
H2 H 0.613369 0.309330 0.952521 0.079 Uiso 0.5 1 calc R U P B -1
C17 C 0.6207(4) 0.2311(3) 0.9537(3) 0.0652(18) Uani 0.5 1 d G U P B -1
H17 H 0.600978 0.226487 1.001778 0.078 Uiso 0.5 1 calc R U P B -1
C9 C 0.6422(6) 0.1886(3) 0.9125(5) 0.0650(18) Uani 0.5 1 d G U P B -1
H9 H 0.637206 0.154940 0.932532 0.078 Uiso 0.5 1 calc R U P B -1
C19 C 0.6711(5) 0.1953(4) 0.8421(5) 0.0636(18) Uani 0.5 1 d G U P B -1
H19 H 0.685824 0.166236 0.814028 0.076 Uiso 0.5 1 calc R U P B -1
C12 C 1.0004(5) 0.3889(4) 0.6647(5) 0.0851(19) Uani 1 1 d . U . . .
H12 H 0.976014 0.367757 0.699440 0.102 Uiso 1 1 calc R U . . .
C16 C 1.0118(5) 0.4220(4) 0.5448(6) 0.093(2) Uani 1 1 d . U . . .
H16 H 0.998609 0.422273 0.493916 0.111 Uiso 1 1 calc R U . . .
C20 C 1.0723(5) 0.4510(4) 0.5677(6) 0.099(2) Uani 1 1 d . U . . .
H20 H 1.094431 0.474880 0.535149 0.118 Uiso 1 1 calc R U . . .
C22 C 1.0623(5) 0.4135(4) 0.6869(6) 0.093(2) Uani 1 1 d . U . . .
H22 H 1.080298 0.409664 0.735906 0.111 Uiso 1 1 calc R U . . .
C26 C 1.0965(5) 0.4435(4) 0.6362(6) 0.099(2) Uani 1 1 d . U . . .
H26 H 1.139692 0.459734 0.650354 0.119 Uiso 1 1 calc R U . . .
N1 N 0.9047(4) 0.250000 0.6981(5) 0.055(2) Uani 1 2 d S T P . .
H1A H 0.884409 0.278345 0.677342 0.066 Uiso 0.5 1 calc R U P . .
H1B H 0.884409 0.221655 0.677342 0.066 Uiso 0.5 1 calc R U P . .
C6 C 0.9824(5) 0.250000 0.6824(7) 0.072(3) Uani 1 2 d S TU P . .
H6A H 0.989829 0.250220 0.628510 0.108 Uiso 0.5 1 d R U P C -1
H6B H 1.004159 0.219100 0.703719 0.108 Uiso 0.5 1 d R U P C -1
H6C H 1.004229 0.280680 0.704259 0.108 Uiso 0.5 1 d R U P C -1
C8 C 0.8916(6) 0.250000 0.7783(6) 0.072(3) Uani 1 2 d S TU P . .
H8A H 0.843388 0.237380 0.787964 0.108 Uiso 0.5 1 d R U P D -1
H8B H 0.896398 0.285100 0.797574 0.108 Uiso 0.5 1 d R U P D -1
H8C H 0.926178 0.227530 0.802964 0.108 Uiso 0.5 1 d R U P D -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
V1 V7 2.9135(17) . ?
V1 O7 1.956(5) . ?
V1 O8 1.968(5) . ?
V1 O10 1.963(4) . ?
V1 O22 1.950(5) . ?
V1 O25 1.586(4) . ?
V2 V2 3.036(2) 7_565 ?
V2 V7 2.8881(16) . ?
V2 O1 2.028(4) . ?
V2 O4 1.975(4) . ?
V2 O6 2.051(4) . ?
V2 O12 1.963(4) . ?
V2 O17 2.390(5) . ?
V2 O24 1.591(5) . ?
V3 V5 3.065(2) . ?
V3 O2 1.969(5) . ?
V3 O2 1.969(5) 7_565 ?
V3 O11 1.580(9) . ?
V3 O20 1.965(5) 7_565 ?
V3 O20 1.965(5) . ?
V4 V7 2.8944(17) . ?
V4 O5 1.584(5) . ?
V4 O12 1.940(4) . ?
V4 O13 1.973(5) . ?
V4 O18 1.947(5) . ?
V4 O22 1.955(4) . ?
V5 O2 1.976(4) . ?
V5 O2 1.976(4) 7_565 ?
V5 O16 1.969(5) 7_565 ?
V5 O16 1.969(5) . ?
V5 O21 1.553(8) . ?
V5 O23 2.469(9) . ?
V6 V7 2.9083(17) . ?
V6 O4 1.954(4) . ?
V6 O7 1.956(4) . ?
V6 O14 1.954(5) . ?
V6 O15 1.963(4) . ?
V6 O19 1.600(5) . ?
V7 O4 1.855(4) . ?
V7 O7 1.870(5) . ?
V7 O9 1.606(5) . ?
V7 O12 1.866(5) . ?
V7 O22 1.870(4) . ?
S1 O3 1.470(9) . ?
S1 O17 1.479(5) . ?
S1 O17 1.479(5) 7_565 ?
S1 O23 1.469(9) . ?
P1 O1 1.552(6) . ?
P1 O15 1.490(4) . ?
P1 O15 1.491(4) 7_565 ?
P1 C7 1.774(6) . ?
P2 O10 1.516(5) . ?
P2 O16 1.508(5) . ?
P2 O18 1.532(5) . ?
P2 C1 1.782(4) . ?
P3 O8 1.517(5) . ?
P3 O14 1.527(5) . ?
P3 O20 1.519(5) . ?
P3 C4 1.795(8) . ?
P4 O6 1.537(6) . ?
P4 O13 1.503(4) 7_565 ?
P4 O13 1.503(4) . ?
P4 C5 1.785(6) . ?
C1 C14 1.3900 . ?
C1 C10 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C10 1.3900 . ?
C10 H10 0.9500 . ?
C4 C12 1.401(12) . ?
C4 C16 1.348(12) . ?
C5 C21 1.3900 . ?
C5 C25 1.3900 . ?
C21 H21 0.9500 . ?
C21 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C25 1.3900 . ?
C25 H25 0.9500 . ?
C7 C15 1.3900 . ?
C7 C19 1.3900 . ?
C15 H15 0.9500 . ?
C15 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C19 1.3900 . ?
C19 H19 0.9500 . ?
C12 H12 0.9500 . ?
C12 C22 1.388(12) . ?
C16 H16 0.9500 . ?
C16 C20 1.425(12) . ?
C20 H20 0.9500 . ?
C20 C26 1.329(13) . ?
C22 H22 0.9500 . ?
C22 C26 1.361(14) . ?
C26 H26 0.9500 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C6 1.487(12) . ?
N1 C8 1.465(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9797 . ?
C8 H8A 0.9801 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9797 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 V1 V7 39.32(13) . . ?
O7 V1 O8 88.8(2) . . ?
O7 V1 O10 145.89(18) . . ?
O8 V1 V7 121.87(14) . . ?
O10 V1 V7 121.18(13) . . ?
O10 V1 O8 85.10(19) . . ?
O22 V1 V7 39.29(13) . . ?
O22 V1 O7 78.61(19) . . ?
O22 V1 O8 147.22(18) . . ?
O22 V1 O10 88.66(18) . . ?
O25 V1 V7 112.47(19) . . ?
O25 V1 O7 108.0(2) . . ?
O25 V1 O8 106.6(2) . . ?
O25 V1 O10 105.9(2) . . ?
O25 V1 O22 106.1(2) . . ?
V7 V2 V2 154.48(3) . 7_565 ?
O1 V2 V2 41.54(12) . 7_565 ?
O1 V2 V7 129.33(14) . . ?
O1 V2 O6 82.98(17) . . ?
O1 V2 O17 79.26(19) . . ?
O4 V2 V2 136.32(13) . 7_565 ?
O4 V2 V7 39.52(13) . . ?
O4 V2 O1 95.69(18) . . ?
O4 V2 O6 159.8(2) . . ?
O4 V2 O17 80.72(17) . . ?
O6 V2 V2 42.26(12) . 7_565 ?
O6 V2 V7 129.56(14) . . ?
O6 V2 O17 79.3(2) . . ?
O12 V2 V2 137.06(13) . 7_565 ?
O12 V2 V7 39.78(13) . . ?
O12 V2 O1 159.9(2) . . ?
O12 V2 O4 78.62(18) . . ?
O12 V2 O6 95.75(18) . . ?
O12 V2 O17 80.83(17) . . ?
O17 V2 V2 82.08(11) . 7_565 ?
O17 V2 V7 72.40(11) . . ?
O24 V2 V2 96.06(17) . 7_565 ?
O24 V2 V7 109.46(18) . . ?
O24 V2 O1 99.8(2) . . ?
O24 V2 O4 101.2(2) . . ?
O24 V2 O6 98.9(2) . . ?
O24 V2 O12 100.1(2) . . ?
O24 V2 O17 178.0(2) . . ?
O2 V3 V5 39.10(13) . . ?
O2 V3 V5 39.10(13) 7_565 . ?
O2 V3 O2 78.2(3) 7_565 . ?
O11 V3 V5 104.2(3) . . ?
O11 V3 O2 101.6(3) . 7_565 ?
O11 V3 O2 101.6(3) . . ?
O11 V3 O20 101.6(2) . 7_565 ?
O11 V3 O20 101.6(2) . . ?
O20 V3 V5 126.89(14) . . ?
O20 V3 V5 126.89(14) 7_565 . ?
O20 V3 O2 155.8(2) 7_565 7_565 ?
O20 V3 O2 90.63(19) 7_565 . ?
O20 V3 O2 155.8(2) . . ?
O20 V3 O2 90.63(19) . 7_565 ?
O20 V3 O20 91.2(3) 7_565 . ?
O5 V4 V7 109.9(2) . . ?
O5 V4 O12 106.1(2) . . ?
O5 V4 O13 105.2(2) . . ?
O5 V4 O18 104.6(2) . . ?
O5 V4 O22 105.5(2) . . ?
O12 V4 V7 39.54(13) . . ?
O12 V4 O13 89.17(19) . . ?
O12 V4 O18 149.2(2) . . ?
O12 V4 O22 79.26(19) . . ?
O13 V4 V7 123.59(14) . . ?
O18 V4 V7 124.73(14) . . ?
O18 V4 O13 85.1(2) . . ?
O18 V4 O22 90.31(19) . . ?
O22 V4 V7 39.74(13) . . ?
O22 V4 O13 149.04(19) . . ?
O2 V5 V3 38.93(13) . . ?
O2 V5 V3 38.93(13) 7_565 . ?
O2 V5 O2 77.8(3) 7_565 . ?
O2 V5 O23 83.9(2) 7_565 . ?
O2 V5 O23 83.9(2) . . ?
O16 V5 V3 128.34(14) 7_565 . ?
O16 V5 V3 128.35(14) . . ?
O16 V5 O2 92.20(19) . 7_565 ?
O16 V5 O2 156.7(2) 7_565 7_565 ?
O16 V5 O2 92.19(19) 7_565 . ?
O16 V5 O2 156.7(2) . . ?
O16 V5 O16 89.0(3) 7_565 . ?
O16 V5 O23 74.1(2) . . ?
O16 V5 O23 74.1(2) 7_565 . ?
O21 V5 V3 101.9(3) . . ?
O21 V5 O2 99.9(3) . 7_565 ?
O21 V5 O2 99.9(3) . . ?
O21 V5 O16 102.5(3) . 7_565 ?
O21 V5 O16 102.5(3) . . ?
O21 V5 O23 175.1(4) . . ?
O23 V5 V3 83.0(2) . . ?
O4 V6 V7 38.98(13) . . ?
O4 V6 O7 78.39(19) . . ?
O4 V6 O15 87.59(19) . . ?
O7 V6 V7 39.43(14) . . ?
O7 V6 O15 149.03(19) . . ?
O14 V6 V7 123.57(14) . . ?
O14 V6 O4 145.9(2) . . ?
O14 V6 O7 90.61(19) . . ?
O14 V6 O15 85.7(2) . . ?
O15 V6 V7 122.08(14) . . ?
O19 V6 V7 111.3(2) . . ?
O19 V6 O4 108.0(2) . . ?
O19 V6 O7 106.1(2) . . ?
O19 V6 O14 106.0(2) . . ?
O19 V6 O15 104.4(2) . . ?
V2 V7 V1 119.43(5) . . ?
V2 V7 V4 75.94(4) . . ?
V2 V7 V6 76.43(4) . . ?
V4 V7 V1 78.34(4) . . ?
V4 V7 V6 127.99(5) . . ?
V6 V7 V1 78.24(5) . . ?
O4 V7 V1 115.53(14) . . ?
O4 V7 V2 42.63(13) . . ?
O4 V7 V4 117.01(14) . . ?
O4 V7 V6 41.50(13) . . ?
O4 V7 O7 83.10(19) . . ?
O4 V7 O12 84.22(19) . . ?
O4 V7 O22 140.2(2) . . ?
O7 V7 V1 41.51(14) . . ?
O7 V7 V2 111.84(14) . . ?
O7 V7 V4 116.43(15) . . ?
O7 V7 V6 41.62(14) . . ?
O9 V7 V1 117.6(2) . . ?
O9 V7 V2 123.0(2) . . ?
O9 V7 V4 115.4(2) . . ?
O9 V7 V6 116.6(2) . . ?
O9 V7 O4 110.1(2) . . ?
O9 V7 O7 110.6(3) . . ?
O9 V7 O12 109.0(3) . . ?
O9 V7 O22 109.7(2) . . ?
O12 V7 V1 115.71(14) . . ?
O12 V7 V2 42.33(13) . . ?
O12 V7 V4 41.46(14) . . ?
O12 V7 V6 117.26(14) . . ?
O12 V7 O7 140.4(2) . . ?
O12 V7 O22 83.40(19) . . ?
O22 V7 V1 41.34(14) . . ?
O22 V7 V2 111.71(13) . . ?
O22 V7 V4 41.95(13) . . ?
O22 V7 V6 116.24(14) . . ?
O22 V7 O7 82.8(2) . . ?
O3 S1 O17 111.2(3) . 7_565 ?
O3 S1 O17 111.2(3) . . ?
O17 S1 O17 107.0(4) . 7_565 ?
O23 S1 O3 107.7(6) . . ?
O23 S1 O17 109.8(3) . 7_565 ?
O23 S1 O17 109.8(3) . . ?
O1 P1 C7 107.4(3) . . ?
O15 P1 O1 111.2(2) . . ?
O15 P1 O1 111.2(2) 7_565 . ?
O15 P1 O15 110.2(4) . 7_565 ?
O15 P1 C7 112.3(4) . . ?
O15 P1 C7 104.3(4) 7_565 . ?
O10 P2 O18 112.7(3) . . ?
O10 P2 C1 109.1(3) . . ?
O16 P2 O10 112.6(3) . . ?
O16 P2 O18 110.1(3) . . ?
O16 P2 C1 105.0(3) . . ?
O18 P2 C1 106.9(3) . . ?
O8 P3 O14 112.3(3) . . ?
O8 P3 O20 111.6(3) . . ?
O8 P3 C4 110.3(3) . . ?
O14 P3 C4 106.0(3) . . ?
O20 P3 O14 110.4(3) . . ?
O20 P3 C4 105.8(4) . . ?
O6 P4 C5 108.8(4) . . ?
O13 P4 O6 111.6(2) . . ?
O13 P4 O6 111.6(2) 7_565 . ?
O13 P4 O13 109.7(4) . 7_565 ?
O13 P4 C5 107.5(3) 7_565 . ?
O13 P4 C5 107.5(3) . . ?
V2 O1 V2 96.9(2) 7_565 . ?
P1 O1 V2 131.05(12) . 7_565 ?
P1 O1 V2 131.05(12) . . ?
V3 O2 V5 102.0(2) . . ?
V6 O4 V2 131.8(2) . . ?
V7 O4 V2 97.8(2) . . ?
V7 O4 V6 99.5(2) . . ?
V2 O6 V2 95.5(2) 7_565 . ?
P4 O6 V2 131.46(13) . . ?
P4 O6 V2 131.46(13) . 7_565 ?
V6 O7 V1 139.8(3) . . ?
V7 O7 V1 99.2(2) . . ?
V7 O7 V6 98.9(2) . . ?
P3 O8 V1 141.5(3) . . ?
P2 O10 V1 141.7(3) . . ?
V4 O12 V2 131.4(2) . . ?
V7 O12 V2 97.9(2) . . ?
V7 O12 V4 99.0(2) . . ?
P4 O13 V4 145.1(3) . . ?
P3 O14 V6 139.2(3) . . ?
P1 O15 V6 146.8(3) . . ?
P2 O16 V5 140.0(3) . . ?
S1 O17 V2 134.4(3) . . ?
P2 O18 V4 138.8(3) . . ?
P3 O20 V3 141.3(3) . . ?
V1 O22 V4 139.9(2) . . ?
V7 O22 V1 99.4(2) . . ?
V7 O22 V4 98.3(2) . . ?
S1 O23 V5 134.4(5) . . ?
C14 C1 P2 119.6(3) . . ?
C14 C1 C10 120.0 . . ?
C10 C1 P2 120.3(3) . . ?
C1 C14 H14 120.0 . . ?
C1 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C24 120.0 . . ?
C24 C13 H13 120.0 . . ?
C13 C24 H24 120.0 . . ?
C18 C24 C13 120.0 . . ?
C18 C24 H24 120.0 . . ?
C24 C18 H18 120.0 . . ?
C24 C18 C10 120.0 . . ?
C10 C18 H18 120.0 . . ?
C1 C10 H10 120.0 . . ?
C18 C10 C1 120.0 . . ?
C18 C10 H10 120.0 . . ?
C12 C4 P3 121.1(6) . . ?
C16 C4 P3 121.3(7) . . ?
C16 C4 C12 116.2(8) . . ?
C21 C5 P4 123.7(4) . . ?
C21 C5 C25 120.0 . . ?
C25 C5 P4 116.1(4) . . ?
C5 C21 H21 120.0 . . ?
C11 C21 C5 120.0 . . ?
C11 C21 H21 120.0 . . ?
C21 C11 H11 120.0 . . ?
C23 C11 C21 120.0 . . ?
C23 C11 H11 120.0 . . ?
C11 C23 H23 120.0 . . ?
C3 C23 C11 120.0 . . ?
C3 C23 H23 120.0 . . ?
C23 C3 H3 120.0 . . ?
C23 C3 C25 120.0 . . ?
C25 C3 H3 120.0 . . ?
C5 C25 H25 120.0 . . ?
C3 C25 C5 120.0 . . ?
C3 C25 H25 120.0 . . ?
C15 C7 P1 122.3(7) . . ?
C15 C7 C19 120.0 . . ?
C19 C7 P1 117.6(7) . . ?
C7 C15 H15 120.0 . . ?
C2 C15 C7 120.0 . . ?
C2 C15 H15 120.0 . . ?
C15 C2 H2 120.0 . . ?
C15 C2 C17 120.0 . . ?
C17 C2 H2 120.0 . . ?
C2 C17 H17 120.0 . . ?
C9 C17 C2 120.0 . . ?
C9 C17 H17 120.0 . . ?
C17 C9 H9 120.0 . . ?
C17 C9 C19 120.0 . . ?
C19 C9 H9 120.0 . . ?
C7 C19 H19 120.0 . . ?
C9 C19 C7 120.0 . . ?
C9 C19 H19 120.0 . . ?
C4 C12 H12 118.9 . . ?
C22 C12 C4 122.3(9) . . ?
C22 C12 H12 118.9 . . ?
C4 C16 H16 118.8 . . ?
C4 C16 C20 122.3(9) . . ?
C20 C16 H16 118.8 . . ?
C16 C20 H20 121.2 . . ?
C26 C20 C16 117.6(10) . . ?
C26 C20 H20 121.2 . . ?
C12 C22 H22 121.1 . . ?
C26 C22 C12 117.8(9) . . ?
C26 C22 H22 121.1 . . ?
C20 C26 C22 123.0(9) . . ?
C20 C26 H26 118.5 . . ?
C22 C26 H26 118.5 . . ?
H1A N1 H1B 108.1 . . ?
C6 N1 H1A 109.5 . . ?
C6 N1 H1B 109.5 . . ?
C8 N1 H1A 109.5 . . ?
C8 N1 H1B 109.5 . . ?
C8 N1 C6 110.6(8) . . ?
N1 C6 H6A 109.2 . . ?
N1 C6 H6B 109.6 . . ?
N1 C6 H6C 109.6 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C8 H8A 109.3 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.6 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
V1 V7 O4 V2 -106.57(15) . . . . ?
V1 V7 O4 V6 28.3(2) . . . . ?
V1 V7 O7 V6 -143.9(3) . . . . ?
V1 V7 O12 V2 106.33(15) . . . . ?
V1 V7 O12 V4 -27.9(2) . . . . ?
V1 V7 O22 V4 143.8(3) . . . . ?
V2 V7 O4 V6 134.8(3) . . . . ?
V2 V7 O7 V1 110.22(15) . . . . ?
V2 V7 O7 V6 -33.7(2) . . . . ?
V2 V7 O12 V4 -134.2(3) . . . . ?
V2 V7 O22 V1 -110.36(14) . . . . ?
V2 V7 O22 V4 33.5(2) . . . . ?
V4 V7 O4 V2 -17.0(2) . . . . ?
V4 V7 O4 V6 117.81(14) . . . . ?
V4 V7 O7 V1 25.6(2) . . . . ?
V4 V7 O7 V6 -118.38(15) . . . . ?
V4 V7 O12 V2 134.2(3) . . . . ?
V4 V7 O22 V1 -143.8(3) . . . . ?
V6 V7 O4 V2 -134.8(3) . . . . ?
V6 V7 O7 V1 143.9(3) . . . . ?
V6 V7 O12 V2 16.7(2) . . . . ?
V6 V7 O12 V4 -117.55(14) . . . . ?
V6 V7 O22 V1 -25.3(2) . . . . ?
V6 V7 O22 V4 118.56(14) . . . . ?
P1 C7 C15 C2 176.0(6) . . . . ?
P1 C7 C19 C9 -176.1(5) . . . . ?
P2 C1 C14 C13 177.1(5) . . . . ?
P2 C1 C10 C18 -177.1(5) . . . . ?
P3 C4 C12 C22 170.3(8) . . . . ?
P3 C4 C16 C20 -175.5(9) . . . . ?
P4 C5 C21 C11 174.4(4) . . . . ?
P4 C5 C25 C3 -174.8(4) . . . . ?
O1 P1 O15 V6 14.5(7) . . . . ?
O1 P1 C7 C15 -85.2(6) . . . . ?
O1 P1 C7 C19 90.8(5) . . . . ?
O3 S1 O17 V2 -119.6(5) . . . . ?
O3 S1 O23 V5 0.000(1) . . . . ?
O4 V7 O7 V1 142.3(2) . . . . ?
O4 V7 O7 V6 -1.6(2) . . . . ?
O4 V7 O12 V2 -9.27(19) . . . . ?
O4 V7 O12 V4 -143.5(2) . . . . ?
O4 V7 O22 V1 -69.8(3) . . . . ?
O4 V7 O22 V4 74.1(3) . . . . ?
O6 P4 O13 V4 -16.1(7) . . . . ?
O6 P4 C5 C21 -16.5(6) . . . . ?
O6 P4 C5 C25 158.1(5) . . . . ?
O7 V7 O4 V2 -133.2(2) . . . . ?
O7 V7 O4 V6 1.6(2) . . . . ?
O7 V7 O12 V2 62.5(4) . . . . ?
O7 V7 O12 V4 -71.7(3) . . . . ?
O7 V7 O22 V1 0.35(19) . . . . ?
O7 V7 O22 V4 144.2(2) . . . . ?
O8 P3 O14 V6 -12.6(6) . . . . ?
O8 P3 O20 V3 -23.9(6) . . . . ?
O8 P3 C4 C12 156.6(8) . . . . ?
O8 P3 C4 C16 -37.7(10) . . . . ?
O9 V7 O4 V2 117.3(3) . . . . ?
O9 V7 O4 V6 -107.8(3) . . . . ?
O9 V7 O7 V1 -108.8(3) . . . . ?
O9 V7 O7 V6 107.3(3) . . . . ?
O9 V7 O12 V2 -118.5(2) . . . . ?
O9 V7 O12 V4 107.2(3) . . . . ?
O9 V7 O22 V1 109.7(3) . . . . ?
O9 V7 O22 V4 -106.5(3) . . . . ?
O10 P2 O16 V5 15.3(6) . . . . ?
O10 P2 O18 V4 2.3(6) . . . . ?
O10 P2 C1 C14 153.5(4) . . . . ?
O10 P2 C1 C10 -29.4(5) . . . . ?
O12 V7 O4 V2 9.21(19) . . . . ?
O12 V7 O4 V6 144.0(2) . . . . ?
O12 V7 O7 V1 70.2(3) . . . . ?
O12 V7 O7 V6 -73.8(3) . . . . ?
O12 V7 O22 V1 -142.5(2) . . . . ?
O12 V7 O22 V4 1.37(19) . . . . ?
O13 P4 O6 V2 19.4(5) . . . . ?
O13 P4 O6 V2 -19.4(5) 7_565 . . 7_565 ?
O13 P4 O6 V2 -142.5(4) . . . 7_565 ?
O13 P4 O6 V2 142.5(4) 7_565 . . . ?
O13 P4 O13 V4 -140.2(4) 7_565 . . . ?
O13 P4 C5 C21 -137.4(6) . . . . ?
O13 P4 C5 C21 104.5(6) 7_565 . . . ?
O13 P4 C5 C25 -80.9(5) 7_565 . . . ?
O13 P4 C5 C25 37.2(5) . . . . ?
O14 P3 O8 V1 11.8(6) . . . . ?
O14 P3 O20 V3 101.8(5) . . . . ?
O14 P3 C4 C12 34.8(9) . . . . ?
O14 P3 C4 C16 -159.5(9) . . . . ?
O15 P1 O1 V2 -144.5(4) 7_565 . . . ?
O15 P1 O1 V2 144.5(4) . . . 7_565 ?
O15 P1 O1 V2 21.4(5) 7_565 . . 7_565 ?
O15 P1 O1 V2 -21.4(5) . . . . ?
O15 P1 O15 V6 138.2(4) 7_565 . . . ?
O15 P1 C7 C15 156.7(5) 7_565 . . . ?
O15 P1 C7 C15 37.3(6) . . . . ?
O15 P1 C7 C19 -27.2(6) 7_565 . . . ?
O15 P1 C7 C19 -146.6(5) . . . . ?
O16 P2 O10 V1 -136.0(4) . . . . ?
O16 P2 O18 V4 128.9(4) . . . . ?
O16 P2 C1 C14 32.6(4) . . . . ?
O16 P2 C1 C10 -150.3(4) . . . . ?
O17 S1 O17 V2 2.0(6) 7_565 . . . ?
O17 S1 O23 V5 -121.3(3) 7_565 . . . ?
O17 S1 O23 V5 121.3(3) . . . . ?
O18 P2 O10 V1 -10.7(5) . . . . ?
O18 P2 O16 V5 -111.3(5) . . . . ?
O18 P2 C1 C14 -84.4(4) . . . . ?
O18 P2 C1 C10 92.7(4) . . . . ?
O20 P3 O8 V1 136.4(4) . . . . ?
O20 P3 O14 V6 -137.9(4) . . . . ?
O20 P3 C4 C12 -82.5(9) . . . . ?
O20 P3 C4 C16 83.2(10) . . . . ?
O22 V7 O4 V2 -63.2(3) . . . . ?
O22 V7 O4 V6 71.6(3) . . . . ?
O22 V7 O7 V1 -0.35(19) . . . . ?
O22 V7 O7 V6 -144.3(2) . . . . ?
O22 V7 O12 V2 132.9(2) . . . . ?
O22 V7 O12 V4 -1.38(19) . . . . ?
O23 S1 O17 V2 121.2(5) . . . . ?
C1 P2 O10 V1 107.8(5) . . . . ?
C1 P2 O16 V5 133.9(5) . . . . ?
C1 P2 O18 V4 -117.6(5) . . . . ?
C1 C14 C13 C24 0.0 . . . . ?
C14 C1 C10 C18 0.0 . . . . ?
C14 C13 C24 C18 0.0 . . . . ?
C13 C24 C18 C10 0.0 . . . . ?
C24 C18 C10 C1 0.0 . . . . ?
C10 C1 C14 C13 0.0 . . . . ?
C4 P3 O8 V1 -106.2(5) . . . . ?
C4 P3 O14 V6 107.9(5) . . . . ?
C4 P3 O20 V3 -143.9(5) . . . . ?
C4 C12 C22 C26 -0.2(17) . . . . ?
C4 C16 C20 C26 10.7(18) . . . . ?
C5 P4 O6 V2 99.0(4) . . . 7_565 ?
C5 P4 O6 V2 -99.0(4) . . . . ?
C5 P4 O13 V4 103.1(6) . . . . ?
C5 C21 C11 C23 0.0 . . . . ?
C21 C5 C25 C3 0.0 . . . . ?
C21 C11 C23 C3 0.0 . . . . ?
C11 C23 C3 C25 0.0 . . . . ?
C23 C3 C25 C5 0.0 . . . . ?
C25 C5 C21 C11 0.0 . . . . ?
C7 P1 O1 V2 -92.2(6) . . . 7_565 ?
C7 P1 O1 V2 101.9(6) . . . . ?
C7 P1 O15 V6 -105.9(6) . . . . ?
C7 C15 C2 C17 0.0 . . . . ?
C15 C7 C19 C9 0.0 . . . . ?
C15 C2 C17 C9 0.0 . . . . ?
C2 C17 C9 C19 0.0 . . . . ?
C17 C9 C19 C7 0.0 . . . . ?
C19 C7 C15 C2 0.0 . . . . ?
C12 C4 C16 C20 -9.1(17) . . . . ?
C12 C22 C26 C20 1.8(18) . . . . ?
C16 C4 C12 C22 3.9(16) . . . . ?
C16 C20 C26 C22 -6.7(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.363 0.000 1472.7 265.2 ?
2 0.500 -0.824 0.500 1472.7 265.2 ?

_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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2310870'
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2023-11-28
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H108 O92 P8 V24'
_chemical_formula_sum            'C84 H108 O92 P8 V24'
_chemical_formula_weight         4060.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
V V 0.3005 0.5294 '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      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   31.7556(12)
_cell_length_b                   53.665(2)
_cell_length_c                   58.241(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     99252(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    7307
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      17.725
_cell_measurement_theta_min      2.183
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.830
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.0816
_exptl_absorpt_correction_T_min  0.0503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1192 before and 0.0652 after correction.
The Ratio of minimum to maximum transmission is 0.6164.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             32320
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            39200
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        17.740
_diffrn_reflns_theta_max         17.740
_diffrn_reflns_theta_min         2.183
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6015
_reflns_number_total             8120
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.268
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.709
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         8120
_refine_ls_number_restraints     3701
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.1237
_refine_ls_restrained_S_all      1.479
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3613
_refine_ls_wR_factor_ref         0.3985
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C50-O41
 1.24 with sigma of 0.001
 O44-C14 = C14-O22
 1.25 with sigma of 0.02
 O44-O22
 2.284 with sigma of 0.04
2. Rigid bond restraints
 P1, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 P4, O5, O16, O36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 P5, O3, O17, O23, O37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O15, O50, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O11, O49, C17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 V5, O11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 V11, O46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O38, V11, O23, O41, O45, O46, O46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9
\\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O17
\\sim O18 \\sim O19 \\sim O20 \\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim O25
\\sim O26 \\sim O27 \\sim O28 \\sim O29 \\sim O30 \\sim O31 \\sim O32 \\sim O33
\\sim O34 \\sim O35 \\sim O36 \\sim O37 \\sim O38 \\sim O39 \\sim O40 \\sim O41
\\sim O42 \\sim O43 \\sim O44 \\sim O45 \\sim O46 \\sim O47 \\sim O48 \\sim O49
\\sim O50: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 5A
C1 \\sim C4 \\sim C6 \\sim C8 \\sim C10 \\sim C12 \\sim C2 \\sim C7 \\sim C9
\\sim C11 \\sim C45 \\sim C23 \\sim C47 \\sim C3 \\sim C49 \\sim C13 \\sim C14
\\sim C15 \\sim C16 \\sim C18 \\sim C20 \\sim C22 \\sim C24 \\sim C26 \\sim C17
\\sim C25 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C34
\\sim C36 \\sim C38 \\sim C40 \\sim C42 \\sim C33 \\sim C35 \\sim C37 \\sim C19
\\sim C39 \\sim C5 \\sim C41 \\sim C21 \\sim C43 \\sim C44 \\sim C46 \\sim C48
\\sim C50: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 5A
4. Others
 Fixed Sof: P2(0.5) P3(0.5) O3(0.5) O12(0.5) O22(0.5) O37(0.5) O41(0.5)
 O42(0.5) O44(0.5) O45(0.5) C9(0.5) H9A(0.5) H9B(0.5) C11(0.5) C45(0.5)
 H45(0.5) C23(0.5) H23(0.5) C47(0.5) C3(0.5) H3(0.5) C49(0.5) H49(0.5) C14(0.5)
 C37(0.5) C19(0.5) H19(0.5) C39(0.5) H39(0.5) C5(0.5) C41(0.5) H41(0.5)
 C21(0.5) H21(0.5) C43(0.5) H43A(0.5) H43B(0.5) C50(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C25(H25A,H25B), C43(H43A,H43B), C46(H46A,H46B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C12(H12), C45(H45), C23(H23), C3(H3), C49(H49),
 C18(H18), C20(H20), C24(H24), C26(H26), C34(H34), C36(H36), C40(H40), C42(H42),
  C19(H19), C39(H39), C41(H41), C21(H21)
5.c Fitted hexagon refined as free rotating group:
 C1(C4,C6,C8,C10,C12), C11(C45,C23,C47,C3,C49), C16(C18,C20,C22,C24,C26),
 C32(C34,C36,C38,C40,C42), C37(C19,C39,C5,C41,C21)
5.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,
 H33B,H33C), C35(H35A,H35B,H35C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
V1 V 0.38104(9) 0.71393(5) 0.60015(5) 0.0706(10) Uani 1 1 d . . . . .
V2 V 0.30195(15) 0.63637(7) 0.44582(6) 0.1215(16) Uani 1 1 d . . . . .
V3 V 0.32387(16) 0.58056(7) 0.44445(6) 0.1240(16) Uani 1 1 d . . . . .
V4 V 0.45364(9) 0.70325(5) 0.64690(5) 0.0699(10) Uani 1 1 d . . . . .
V5 V 0.37691(15) 0.67852(7) 0.44613(7) 0.1316(16) Uani 1 1 d . U . . .
V6 V 0.47980(9) 0.69765(6) 0.59900(5) 0.0725(10) Uani 1 1 d . . . . .
V7 V 0.49481(15) 0.60240(7) 0.44392(6) 0.1274(16) Uani 1 1 d . . . . .
V8 V 0.52343(9) 0.66371(5) 0.64791(5) 0.0695(10) Uani 1 1 d . . . . .
V9 V 0.46966(16) 0.66181(8) 0.44483(8) 0.1374(17) Uani 1 1 d . . . . .
V10 V 0.42446(15) 0.56264(7) 0.44392(6) 0.1160(15) Uani 1 1 d . . . . .
V11 V 0.24545(11) 0.63296(7) 0.60038(9) 0.1241(14) Uani 1 1 d . U . . .
V12 V 0.26710(10) 0.57506(8) 0.60184(7) 0.1167(15) Uani 1 1 d . . . . .
P1 P 0.53183(16) 0.64633(10) 0.59549(9) 0.0801(15) Uani 1 1 d . U . . .
P2 P 0.3920(7) 0.6169(5) 0.4673(4) 0.062(5) Uani 0.5 1 d . . P A 1
P3 P 0.4098(8) 0.6231(4) 0.4633(4) 0.080(7) Uani 0.5 1 d . . P A 2
P4 P 0.35540(17) 0.54092(12) 0.59743(9) 0.0966(17) Uani 1 1 d . U . . .
P5 P 0.28706(19) 0.68693(11) 0.59610(12) 0.1062(16) Uani 1 1 d . U . . .
O1 O 0.5110(3) 0.6204(2) 0.5938(2) 0.085(2) Uani 1 1 d . U . . .
O2 O 0.4438(6) 0.6272(3) 0.4560(3) 0.1230(19) Uani 1 1 d . U . . .
O3 O 0.3217(8) 0.7035(5) 0.5972(5) 0.105(2) Uani 0.5 1 d . U P B 2
O4 O 0.4203(5) 0.6636(3) 0.4256(3) 0.125(2) Uani 1 1 d . U . . .
O5 O 0.3537(4) 0.5296(3) 0.6203(2) 0.113(3) Uani 1 1 d . U . . .
O6 O 0.3697(5) 0.5619(2) 0.4276(2) 0.119(2) Uani 1 1 d . U . . .
O7 O 0.4518(5) 0.5872(3) 0.4240(2) 0.121(2) Uani 1 1 d . U . . .
O8 O 0.2833(5) 0.5668(3) 0.4336(2) 0.126(3) Uani 1 1 d . U . . .
O9 O 0.4973(5) 0.6346(3) 0.4278(3) 0.124(2) Uani 1 1 d . U . . .
O10 O 0.3771(5) 0.7065(3) 0.4354(2) 0.132(3) Uani 1 1 d . U . . .
O11 O 0.3400(5) 0.6865(3) 0.4742(3) 0.1245(19) Uani 1 1 d . U . . .
O12 O 0.4247(9) 0.6919(4) 0.5810(5) 0.096(2) Uani 0.5 1 d . U P B 1
O13 O 0.3853(5) 0.5949(3) 0.4566(2) 0.1199(18) Uani 1 1 d . U . . .
O14 O 0.2991(5) 0.6060(3) 0.4649(2) 0.121(2) Uani 1 1 d . U . . .
O15 O 0.3295(5) 0.5584(2) 0.4725(2) 0.118(2) Uani 1 1 d . U . . .
O16 O 0.3969(4) 0.5534(2) 0.5922(2) 0.100(2) Uani 1 1 d . U . . .
O17 O 0.2672(4) 0.6930(2) 0.6181(3) 0.108(2) Uani 1 1 d . U . . .
O18 O 0.4953(5) 0.6855(3) 0.4334(2) 0.130(3) Uani 1 1 d . U . . .
O19 O 0.3256(5) 0.6105(2) 0.4254(2) 0.1195(19) Uani 1 1 d . U . . .
O20 O 0.4271(5) 0.6781(3) 0.4657(2) 0.123(2) Uani 1 1 d . U . . .
O21 O 0.5086(5) 0.6567(3) 0.4727(2) 0.123(2) Uani 1 1 d . U . . .
O22 O 0.4521(7) 0.6930(4) 0.5677(5) 0.095(2) Uani 0.5 1 d D U P A 2
O23 O 0.2854(4) 0.6594(2) 0.5922(3) 0.1126(18) Uani 1 1 d . U . . .
O24 O 0.4998(3) 0.6896(2) 0.6298(2) 0.084(2) Uani 1 1 d . U . . .
O25 O 0.2553(5) 0.6386(3) 0.4360(2) 0.127(3) Uani 1 1 d . U . . .
O26 O 0.3273(5) 0.6647(3) 0.4296(2) 0.122(2) Uani 1 1 d . U . . .
O27 O 0.4988(4) 0.6662(2) 0.5888(2) 0.093(2) Uani 1 1 d . U . . .
O28 O 0.2313(4) 0.5617(2) 0.5879(3) 0.120(3) Uani 1 1 d . U . . .
O29 O 0.4692(5) 0.5752(3) 0.4635(2) 0.121(2) Uani 1 1 d . U . . .
O30 O 0.5251(5) 0.6171(3) 0.4730(2) 0.125(2) Uani 1 1 d . U . . .
O31 O 0.5622(3) 0.6735(2) 0.6621(2) 0.086(3) Uani 1 1 d . U . . .
O32 O 0.4722(3) 0.6743(2) 0.6647(2) 0.083(2) Uani 1 1 d . U . . .
O33 O 0.4421(5) 0.5375(2) 0.4333(2) 0.122(3) Uani 1 1 d . U . . .
O34 O 0.5373(5) 0.5895(3) 0.4333(2) 0.129(3) Uani 1 1 d . U . . .
O35 O 0.3669(5) 0.6402(3) 0.4597(2) 0.1194(18) Uani 1 1 d . U . . .
O36 O 0.3208(4) 0.5623(3) 0.5945(2) 0.118(2) Uani 1 1 d . U . . .
O37 O 0.3389(8) 0.6881(5) 0.5912(5) 0.105(2) Uani 0.5 1 d . U P B 1
O38 O 0.1994(4) 0.6365(2) 0.5878(3) 0.128(3) Uani 1 1 d . U . . .
O39 O 0.5084(4) 0.7206(2) 0.5901(2) 0.094(3) Uani 1 1 d . U . . .
O40 O 0.5493(3) 0.6512(2) 0.6190(2) 0.088(2) Uani 1 1 d . U . . .
O41 O 0.2745(7) 0.6161(5) 0.5618(6) 0.117(2) Uani 0.5 1 d D U P A 1
O42 O 0.3106(8) 0.5838(5) 0.5714(5) 0.116(3) Uani 0.5 1 d . U P A 1
O43 O 0.4670(4) 0.7285(2) 0.6587(2) 0.096(3) Uani 1 1 d . U . . .
O44 O 0.3888(8) 0.6875(4) 0.5776(5) 0.100(2) Uani 0.5 1 d D U P A 2
O45 O 0.2788(8) 0.6083(5) 0.5866(5) 0.110(2) Uani 0.5 1 d . U P A 2
O46 O 0.2445(4) 0.6454(2) 0.6266(3) 0.116(2) Uani 1 1 d . U . . .
O47 O 0.4318(3) 0.7092(2) 0.6158(2) 0.091(2) Uani 1 1 d . U . . .
O48 O 0.3796(4) 0.7394(2) 0.5863(2) 0.096(3) Uani 1 1 d . U . . .
O49 O 0.2891(5) 0.6586(3) 0.4736(2) 0.121(2) Uani 1 1 d . U . . .
O50 O 0.3993(5) 0.5474(3) 0.4730(2) 0.119(2) Uani 1 1 d . U . . .
C1 C 0.5391(5) 0.6406(3) 0.50520(17) 0.114(2) Uani 1 1 d G U . . .
C4 C 0.5393(4) 0.6640(2) 0.5155(2) 0.114(2) Uani 1 1 d G U . . .
H4 H 0.530982 0.678245 0.506940 0.137 Uiso 1 1 calc R U . . .
C6 C 0.5518(5) 0.6665(2) 0.5382(2) 0.114(2) Uani 1 1 d G U . . .
H6 H 0.551969 0.682489 0.545255 0.137 Uiso 1 1 calc R U . . .
C8 C 0.5640(5) 0.6457(3) 0.55072(17) 0.112(2) Uani 1 1 d G U . . .
C10 C 0.5638(4) 0.6223(2) 0.5404(2) 0.113(2) Uani 1 1 d G U . . .
H10 H 0.572123 0.608022 0.548977 0.136 Uiso 1 1 calc R U . . .
C12 C 0.5513(4) 0.6198(2) 0.5177(2) 0.114(2) Uani 1 1 d G U . . .
H12 H 0.551136 0.603778 0.510662 0.137 Uiso 1 1 calc R U . . .
C2 C 0.2758(7) 0.6029(4) 0.4843(4) 0.121(3) Uani 1 1 d . U . . .
H2A H 0.274275 0.618712 0.492660 0.182 Uiso 1 1 calc R U . . .
H2B H 0.288930 0.590218 0.494016 0.182 Uiso 1 1 calc R U . . .
H2C H 0.247268 0.597540 0.480106 0.182 Uiso 1 1 calc R U . . .
C7 C 0.3459(7) 0.5189(4) 0.5769(3) 0.120(3) Uani 1 1 d . U . . .
H7A H 0.364628 0.504577 0.580217 0.144 Uiso 1 1 calc R U . . .
H7B H 0.316654 0.512959 0.579179 0.144 Uiso 1 1 calc R U . . .
C9 C 0.4194(15) 0.6259(9) 0.4913(7) 0.1164(19) Uani 0.5 1 d . U P A 1
H9A H 0.445832 0.616139 0.492526 0.140 Uiso 0.5 1 calc R U P A 1
H9B H 0.426809 0.643747 0.490237 0.140 Uiso 0.5 1 calc R U P A 1
C11 C 0.3998(10) 0.6286(5) 0.5143(5) 0.1162(18) Uani 0.5 1 d G U P A 2
C45 C 0.4403(9) 0.6343(5) 0.5217(5) 0.1154(19) Uani 0.5 1 d G U P A 2
H45 H 0.463833 0.625979 0.515153 0.138 Uiso 0.5 1 calc R U P A 2
C23 C 0.4464(8) 0.6522(5) 0.5386(5) 0.1148(19) Uani 0.5 1 d G U P A 2
H23 H 0.474071 0.656053 0.543704 0.138 Uiso 0.5 1 calc R U P A 2
C47 C 0.4120(10) 0.6644(5) 0.5482(4) 0.1157(19) Uani 0.5 1 d G U P A 2
C3 C 0.3715(8) 0.6587(5) 0.5408(5) 0.1163(19) Uani 0.5 1 d G U P A 2
H3 H 0.347967 0.667009 0.547349 0.140 Uiso 0.5 1 calc R U P A 2
C49 C 0.3654(8) 0.6408(6) 0.5239(5) 0.1167(19) Uani 0.5 1 d G U P A 2
H49 H 0.337729 0.636935 0.518797 0.140 Uiso 0.5 1 calc R U P A 2
C13 C 0.4336(8) 0.5986(5) 0.4048(4) 0.143(6) Uani 1 1 d . U . . .
H13A H 0.413651 0.611352 0.409861 0.214 Uiso 1 1 calc R U . . .
H13B H 0.418801 0.585995 0.395675 0.214 Uiso 1 1 calc R U . . .
H13C H 0.455712 0.606297 0.395460 0.214 Uiso 1 1 calc R U . . .
C14 C 0.4175(10) 0.6817(7) 0.5630(6) 0.114(2) Uani 0.5 1 d D U P A 2
C15 C 0.5260(8) 0.6386(5) 0.4102(4) 0.144(6) Uani 1 1 d . U . . .
H15A H 0.554334 0.634283 0.415474 0.216 Uiso 1 1 calc R U . . .
H15B H 0.525321 0.656232 0.405687 0.216 Uiso 1 1 calc R U . . .
H15C H 0.518502 0.628240 0.396972 0.216 Uiso 1 1 calc R U . . .
C16 C 0.3587(5) 0.5403(3) 0.50617(18) 0.116(2) Uani 1 1 d G U . . .
C18 C 0.3201(4) 0.5422(2) 0.5173(2) 0.118(2) Uani 1 1 d G U . . .
H18 H 0.296446 0.548782 0.509335 0.142 Uiso 1 1 calc R U . . .
C20 C 0.3161(4) 0.5346(3) 0.5400(2) 0.119(2) Uani 1 1 d G U . . .
H20 H 0.289748 0.535908 0.547547 0.143 Uiso 1 1 calc R U . . .
C22 C 0.3508(5) 0.5250(3) 0.55157(18) 0.116(2) Uani 1 1 d G U . . .
C24 C 0.3894(4) 0.5230(2) 0.5405(2) 0.117(2) Uani 1 1 d G U . . .
H24 H 0.413068 0.516469 0.548414 0.141 Uiso 1 1 calc R U . . .
C26 C 0.3934(4) 0.5307(3) 0.5178(2) 0.117(2) Uani 1 1 d G U . . .
H26 H 0.419767 0.529342 0.510201 0.140 Uiso 1 1 calc R U . . .
C17 C 0.3091(9) 0.6761(5) 0.4826(4) 0.120(2) Uani 1 1 d . U . . .
C25 C 0.2575(7) 0.7025(4) 0.5753(3) 0.117(3) Uani 1 1 d . U . . .
H25A H 0.227508 0.698366 0.577815 0.140 Uiso 1 1 calc R U . . .
H25B H 0.260775 0.720608 0.577893 0.140 Uiso 1 1 calc R U . . .
C27 C 0.3585(8) 0.5437(4) 0.4092(4) 0.134(6) Uani 1 1 d . U . . .
H27A H 0.344222 0.529313 0.416044 0.201 Uiso 1 1 calc R U . . .
H27B H 0.384122 0.538160 0.401372 0.201 Uiso 1 1 calc R U . . .
H27C H 0.339643 0.551718 0.398083 0.201 Uiso 1 1 calc R U . . .
C28 C 0.3617(9) 0.5489(4) 0.4815(4) 0.118(2) Uani 1 1 d . U . . .
C29 C 0.4200(9) 0.6635(5) 0.4010(4) 0.147(6) Uani 1 1 d . U . . .
H29A H 0.396616 0.653175 0.395452 0.221 Uiso 1 1 calc R U . . .
H29B H 0.446678 0.656597 0.395299 0.221 Uiso 1 1 calc R U . . .
H29C H 0.416639 0.680541 0.395304 0.221 Uiso 1 1 calc R U . . .
C30 C 0.4565(6) 0.6652(4) 0.6869(3) 0.101(6) Uani 1 1 d . . . . .
H30A H 0.477931 0.667963 0.698734 0.151 Uiso 1 1 calc R U . . .
H30B H 0.450339 0.647362 0.685758 0.151 Uiso 1 1 calc R U . . .
H30C H 0.430763 0.674249 0.690983 0.151 Uiso 1 1 calc R U . . .
C31 C 0.3061(8) 0.6807(5) 0.4128(4) 0.144(6) Uani 1 1 d . U . . .
H31A H 0.301558 0.671255 0.398548 0.217 Uiso 1 1 calc R U . . .
H31B H 0.323724 0.695246 0.409514 0.217 Uiso 1 1 calc R U . . .
H31C H 0.278957 0.686128 0.418928 0.217 Uiso 1 1 calc R U . . .
C32 C 0.2935(5) 0.6836(3) 0.50585(17) 0.116(2) Uani 1 1 d G U . . .
C34 C 0.2602(5) 0.6712(2) 0.5163(2) 0.117(2) Uani 1 1 d G U . . .
H34 H 0.246110 0.658125 0.508438 0.141 Uiso 1 1 calc R U . . .
C36 C 0.2475(4) 0.6779(3) 0.5383(2) 0.118(2) Uani 1 1 d G U . . .
H36 H 0.224759 0.669443 0.545451 0.141 Uiso 1 1 calc R U . . .
C38 C 0.2681(5) 0.6970(3) 0.54982(17) 0.117(2) Uani 1 1 d G U . . .
C40 C 0.3014(4) 0.7094(2) 0.5394(2) 0.117(2) Uani 1 1 d G U . . .
H40 H 0.315496 0.722520 0.547232 0.141 Uiso 1 1 calc R U . . .
C42 C 0.3141(4) 0.7027(3) 0.5174(2) 0.117(2) Uani 1 1 d G U . . .
H42 H 0.336848 0.711202 0.510219 0.140 Uiso 1 1 calc R U . . .
C33 C 0.4904(7) 0.5642(4) 0.4840(3) 0.125(3) Uani 1 1 d . U . . .
H33A H 0.520183 0.568998 0.484014 0.187 Uiso 1 1 calc R U . . .
H33B H 0.488223 0.545954 0.483311 0.187 Uiso 1 1 calc R U . . .
H33C H 0.476838 0.570251 0.497984 0.187 Uiso 1 1 calc R U . . .
C35 C 0.4346(7) 0.6921(4) 0.4851(3) 0.121(3) Uani 1 1 d . U . . .
H35A H 0.442939 0.708981 0.480614 0.182 Uiso 1 1 calc R U . . .
H35B H 0.457340 0.684394 0.494037 0.182 Uiso 1 1 calc R U . . .
H35C H 0.409018 0.692847 0.494470 0.182 Uiso 1 1 calc R U . . .
C37 C 0.3922(9) 0.6213(6) 0.5121(5) 0.1166(18) Uani 0.5 1 d G U P A 1
C19 C 0.3639(10) 0.6392(5) 0.5198(5) 0.1167(19) Uani 0.5 1 d G U P A 1
H19 H 0.365412 0.655765 0.514106 0.140 Uiso 0.5 1 calc R U P A 1
C39 C 0.3335(9) 0.6329(5) 0.5359(5) 0.1169(19) Uani 0.5 1 d G U P A 1
H39 H 0.314145 0.645108 0.541244 0.140 Uiso 0.5 1 calc R U P A 1
C5 C 0.3313(8) 0.6087(6) 0.5443(4) 0.1168(18) Uani 0.5 1 d G U P A 1
C41 C 0.3595(10) 0.5908(4) 0.5365(5) 0.1170(19) Uani 0.5 1 d G U P A 1
H41 H 0.358043 0.574201 0.542258 0.140 Uiso 0.5 1 calc R U P A 1
C21 C 0.3900(8) 0.5971(6) 0.5204(5) 0.1168(19) Uani 0.5 1 d G U P A 1
H21 H 0.409310 0.584857 0.515120 0.140 Uiso 0.5 1 calc R U P A 1
C43 C 0.3888(15) 0.6096(8) 0.4955(7) 0.1164(19) Uani 0.5 1 d . U P A 2
H43A H 0.357937 0.606920 0.495036 0.140 Uiso 0.5 1 calc R U P A 2
H43B H 0.402469 0.593422 0.498868 0.140 Uiso 0.5 1 calc R U P A 2
C44 C 0.5210(7) 0.6394(5) 0.4820(4) 0.115(2) Uani 1 1 d . U . . .
C46 C 0.5747(6) 0.6473(4) 0.5767(3) 0.106(2) Uani 1 1 d . U . . .
H46A H 0.590253 0.663043 0.579448 0.128 Uiso 1 1 calc R U . . .
H46B H 0.593919 0.633413 0.580613 0.128 Uiso 1 1 calc R U . . .
C48 C 0.3193(8) 0.6116(4) 0.4013(4) 0.131(5) Uani 1 1 d . U . . .
H48A H 0.289450 0.608800 0.397796 0.196 Uiso 1 1 calc R U . . .
H48B H 0.336319 0.598759 0.393748 0.196 Uiso 1 1 calc R U . . .
H48C H 0.327692 0.628072 0.395584 0.196 Uiso 1 1 calc R U . . .
C50 C 0.3101(8) 0.6066(7) 0.5625(7) 0.116(2) Uani 0.5 1 d D 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
V1 O3 1.97(3) . ?
V1 O5 1.957(14) 8 ?
V1 O12 2.14(3) . ?
V1 O37 1.99(3) . ?
V1 O44 1.95(3) . ?
V1 O47 1.869(12) . ?
V1 O48 1.585(12) . ?
V2 V3 3.076(5) . ?
V2 O14 1.972(15) . ?
V2 O19 1.978(14) . ?
V2 O25 1.594(16) . ?
V2 O26 1.964(16) . ?
V2 O35 2.226(15) . ?
V2 O49 2.051(14) . ?
V3 O6 2.020(15) . ?
V3 O8 1.614(16) . ?
V3 O13 2.211(16) . ?
V3 O14 1.974(14) . ?
V3 O15 2.030(15) . ?
V3 O19 1.954(15) . ?
V4 V6 2.927(4) . ?
V4 V8 3.069(4) . ?
V4 O16 1.945(13) 8 ?
V4 O24 1.918(12) . ?
V4 O32 1.959(12) . ?
V4 O43 1.576(12) . ?
V4 O47 1.965(12) . ?
V5 V9 3.080(7) . ?
V5 O4 1.992(15) . ?
V5 O10 1.625(15) . ?
V5 O11 2.056(17) . ?
V5 O20 1.960(15) . ?
V5 O26 1.988(15) . ?
V5 O35 2.225(15) . ?
V6 O12 2.06(3) . ?
V6 O22 2.04(3) . ?
V6 O24 1.948(12) . ?
V6 O27 1.886(13) . ?
V6 O39 1.615(12) . ?
V6 O47 1.916(12) . ?
V7 V10 3.089(6) . ?
V7 O2 2.212(18) . ?
V7 O7 1.968(15) . ?
V7 O9 1.969(15) . ?
V7 O29 2.025(16) . ?
V7 O30 2.102(14) . ?
V7 O34 1.638(15) . ?
V8 O1 1.932(12) 8 ?
V8 O24 1.903(11) . ?
V8 O31 1.573(11) . ?
V8 O32 1.980(12) . ?
V8 O40 1.992(12) . ?
V9 O2 2.13(2) . ?
V9 O4 1.929(15) . ?
V9 O9 1.970(14) . ?
V9 O18 1.650(17) . ?
V9 O20 2.019(15) . ?
V9 O21 2.060(15) . ?
V10 O6 1.980(15) . ?
V10 O7 1.960(16) . ?
V10 O13 2.255(14) . ?
V10 O29 1.944(15) . ?
V10 O33 1.586(13) . ?
V10 O50 2.046(16) . ?
V11 V11 2.993(10) 8 ?
V11 O23 1.963(13) . ?
V11 O38 1.646(14) . ?
V11 O41 2.59(3) . ?
V11 O45 1.87(3) . ?
V11 O46 1.668(17) . ?
V11 O46 2.028(13) 8 ?
V12 O17 2.004(14) 8 ?
V12 O28 1.570(14) . ?
V12 O36 1.886(15) . ?
V12 O42 2.29(3) . ?
V12 O45 2.03(3) . ?
V12 O46 2.146(16) 8 ?
P1 O1 1.546(12) . ?
P1 O27 1.546(12) . ?
P1 O40 1.499(13) . ?
P1 C46 1.747(19) . ?
P2 O2 1.86(2) . ?
P2 O13 1.35(3) . ?
P2 O35 1.55(3) . ?
P2 C9 1.72(5) . ?
P3 O2 1.18(2) . ?
P3 O13 1.75(3) . ?
P3 O35 1.66(3) . ?
P3 C43 2.11(5) . ?
P4 O5 1.465(13) . ?
P4 O16 1.508(13) . ?
P4 O36 1.597(15) . ?
P4 C7 1.71(2) . ?
P5 O3 1.41(3) . ?
P5 O17 1.462(15) . ?
P5 O23 1.497(14) . ?
P5 O37 1.67(3) . ?
P5 C25 1.74(2) . ?
O4 C29 1.44(2) . ?
O6 C27 1.50(2) . ?
O7 C13 1.40(2) . ?
O9 C15 1.39(3) . ?
O11 C17 1.23(3) . ?
O14 C2 1.36(2) . ?
O15 C28 1.25(2) . ?
O19 C48 1.42(2) . ?
O20 C35 1.38(2) . ?
O21 C44 1.14(2) . ?
O22 C14 1.28(2) . ?
O26 C31 1.47(2) . ?
O29 C33 1.49(2) . ?
O30 C44 1.31(2) . ?
O32 C30 1.469(19) . ?
O41 C50 1.2398(12) . ?
O42 C50 1.33(4) . ?
O44 C14 1.285(19) . ?
O49 C17 1.25(2) . ?
O50 C28 1.29(3) . ?
C1 C4 1.3900 . ?
C1 C12 1.3900 . ?
C1 C44 1.47(2) . ?
C4 H4 0.9500 . ?
C4 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C8 1.3900 . ?
C8 C10 1.3900 . ?
C8 C46 1.55(2) . ?
C10 H10 0.9500 . ?
C10 C12 1.3900 . ?
C12 H12 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C22 1.52(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C37 1.51(5) . ?
C11 C45 1.3900 . ?
C11 C49 1.3900 . ?
C11 C43 1.54(5) . ?
C45 H45 0.9500 . ?
C45 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C47 1.3900 . ?
C47 C3 1.3900 . ?
C47 C14 1.28(3) . ?
C3 H3 0.9500 . ?
C3 C49 1.3900 . ?
C49 H49 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.3900 . ?
C16 C26 1.3900 . ?
C16 C28 1.51(2) . ?
C18 H18 0.9500 . ?
C18 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C22 1.3900 . ?
C22 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C26 1.3900 . ?
C26 H26 0.9500 . ?
C17 C32 1.50(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C38 1.55(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.3900 . ?
C32 C42 1.3900 . ?
C34 H34 0.9500 . ?
C34 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C38 1.3900 . ?
C38 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C42 1.3900 . ?
C42 H42 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 C19 1.3900 . ?
C37 C21 1.3900 . ?
C19 H19 0.9500 . ?
C19 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C5 1.3900 . ?
C5 C41 1.3900 . ?
C5 C50 1.26(4) . ?
C41 H41 0.9500 . ?
C41 C21 1.3900 . ?
C21 H21 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
O5 V1 O3 72.7(10) 8 . ?
O5 V1 O12 147.6(8) 8 . ?
O5 V1 O37 93.1(10) 8 . ?
O37 V1 O12 85.1(11) . . ?
O44 V1 O3 81.7(12) . . ?
O47 V1 O3 145.8(8) . . ?
O47 V1 O5 88.7(5) . 8 ?
O47 V1 O12 67.7(8) . . ?
O47 V1 O37 127.7(9) . . ?
O47 V1 O44 97.0(8) . . ?
O48 V1 O3 100.0(9) . . ?
O48 V1 O5 106.3(6) . 8 ?
O48 V1 O12 103.4(8) . . ?
O48 V1 O37 116.5(9) . . ?
O48 V1 O44 106.8(9) . . ?
O48 V1 O47 112.9(6) . . ?
O14 V2 V3 38.8(4) . . ?
O14 V2 O19 77.1(6) . . ?
O14 V2 O35 85.1(6) . . ?
O14 V2 O49 91.6(6) . . ?
O19 V2 V3 38.2(4) . . ?
O19 V2 O35 86.1(6) . . ?
O19 V2 O49 163.6(6) . . ?
O25 V2 V3 106.0(5) . . ?
O25 V2 O14 102.9(7) . . ?
O25 V2 O19 100.9(7) . . ?
O25 V2 O26 98.6(7) . . ?
O25 V2 O35 170.3(7) . . ?
O25 V2 O49 93.1(7) . . ?
O26 V2 V3 130.5(5) . . ?
O26 V2 O14 158.2(7) . . ?
O26 V2 O19 95.7(6) . . ?
O26 V2 O35 73.9(6) . . ?
O26 V2 O49 90.6(6) . . ?
O35 V2 V3 83.7(4) . . ?
O49 V2 V3 129.2(4) . . ?
O49 V2 O35 81.0(6) . . ?
O6 V3 V2 131.1(5) . . ?
O6 V3 O13 72.0(6) . . ?
O6 V3 O15 92.0(6) . . ?
O8 V3 V2 105.9(5) . . ?
O8 V3 O6 99.2(7) . . ?
O8 V3 O13 171.1(7) . . ?
O8 V3 O14 103.5(7) . . ?
O8 V3 O15 96.8(7) . . ?
O8 V3 O19 100.1(7) . . ?
O13 V3 V2 81.5(4) . . ?
O14 V3 V2 38.8(5) . . ?
O14 V3 O6 157.1(7) . . ?
O14 V3 O13 85.3(6) . . ?
O14 V3 O15 87.5(6) . . ?
O15 V3 V2 124.8(4) . . ?
O15 V3 O13 82.5(6) . . ?
O19 V3 V2 38.8(4) . . ?
O19 V3 O6 96.4(6) . . ?
O19 V3 O13 82.6(6) . . ?
O19 V3 O14 77.6(6) . . ?
O19 V3 O15 159.7(6) . . ?
V6 V4 V8 75.07(10) . . ?
O16 V4 V6 123.8(4) 8 . ?
O16 V4 V8 122.5(4) 8 . ?
O16 V4 O32 87.8(5) 8 . ?
O16 V4 O47 90.2(5) 8 . ?
O24 V4 V6 41.2(3) . . ?
O24 V4 V8 36.4(3) . . ?
O24 V4 O16 144.0(5) . 8 ?
O24 V4 O32 75.1(5) . . ?
O24 V4 O47 81.5(5) . . ?
O32 V4 V6 109.7(4) . . ?
O32 V4 V8 39.1(4) . . ?
O32 V4 O47 136.3(5) . . ?
O43 V4 V6 115.3(5) . . ?
O43 V4 V8 113.0(4) . . ?
O43 V4 O16 105.3(6) . 8 ?
O43 V4 O24 110.4(6) . . ?
O43 V4 O32 111.6(6) . . ?
O43 V4 O47 110.9(6) . . ?
O47 V4 V6 40.4(3) . . ?
O47 V4 V8 112.7(4) . . ?
O4 V5 V9 37.5(4) . . ?
O4 V5 O11 162.7(6) . . ?
O4 V5 O35 86.5(6) . . ?
O10 V5 V9 104.8(6) . . ?
O10 V5 O4 98.0(7) . . ?
O10 V5 O11 96.6(7) . . ?
O10 V5 O20 103.4(7) . . ?
O10 V5 O26 99.3(7) . . ?
O10 V5 O35 171.9(7) . . ?
O11 V5 V9 128.7(5) . . ?
O11 V5 O35 80.1(6) . . ?
O20 V5 V9 40.0(4) . . ?
O20 V5 O4 77.5(6) . . ?
O20 V5 O11 90.2(6) . . ?
O20 V5 O26 157.1(6) . . ?
O20 V5 O35 84.1(6) . . ?
O26 V5 V9 129.6(4) . . ?
O26 V5 O4 96.2(6) . . ?
O26 V5 O11 90.6(6) . . ?
O26 V5 O35 73.5(6) . . ?
O35 V5 V9 82.9(4) . . ?
O12 V6 V4 105.0(8) . . ?
O22 V6 V4 137.9(7) . . ?
O24 V6 V4 40.4(3) . . ?
O24 V6 O12 135.3(8) . . ?
O24 V6 O22 159.3(8) . . ?
O27 V6 V4 118.8(4) . . ?
O27 V6 O12 88.7(8) . . ?
O27 V6 O22 75.4(8) . . ?
O27 V6 O24 89.3(5) . . ?
O27 V6 O47 134.9(5) . . ?
O39 V6 V4 112.8(5) . . ?
O39 V6 O12 115.4(8) . . ?
O39 V6 O22 92.8(8) . . ?
O39 V6 O24 106.2(6) . . ?
O39 V6 O27 113.5(6) . . ?
O39 V6 O47 111.4(6) . . ?
O47 V6 V4 41.7(4) . . ?
O47 V6 O12 68.5(9) . . ?
O47 V6 O22 98.8(8) . . ?
O47 V6 O24 82.0(5) . . ?
O2 V7 V10 83.5(5) . . ?
O7 V7 V10 38.1(4) . . ?
O7 V7 O2 86.0(6) . . ?
O7 V7 O9 96.3(6) . . ?
O7 V7 O29 75.9(6) . . ?
O7 V7 O30 161.4(6) . . ?
O9 V7 V10 129.5(5) . . ?
O9 V7 O2 69.6(7) . . ?
O9 V7 O29 156.7(7) . . ?
O9 V7 O30 92.1(6) . . ?
O29 V7 V10 38.0(4) . . ?
O29 V7 O2 87.8(7) . . ?
O29 V7 O30 89.9(6) . . ?
O30 V7 V10 126.1(5) . . ?
O30 V7 O2 81.5(6) . . ?
O34 V7 V10 107.7(6) . . ?
O34 V7 O2 167.9(8) . . ?
O34 V7 O7 100.0(7) . . ?
O34 V7 O9 99.1(8) . . ?
O34 V7 O29 103.8(7) . . ?
O34 V7 O30 94.9(7) . . ?
O1 V8 V4 120.8(3) 8 . ?
O1 V8 O32 88.9(5) 8 . ?
O1 V8 O40 88.6(5) 8 . ?
O24 V8 V4 36.7(3) . . ?
O24 V8 O1 138.6(5) . 8 ?
O24 V8 O32 75.0(5) . . ?
O24 V8 O40 86.5(5) . . ?
O31 V8 V4 110.1(4) . . ?
O31 V8 O1 110.3(6) . 8 ?
O31 V8 O24 110.8(6) . . ?
O31 V8 O32 106.7(5) . . ?
O31 V8 O40 103.5(5) . . ?
O32 V8 V4 38.6(3) . . ?
O32 V8 O40 148.6(5) . . ?
O40 V8 V4 121.0(3) . . ?
O2 V9 V5 83.0(5) . . ?
O4 V9 V5 39.0(4) . . ?
O4 V9 O2 84.6(7) . . ?
O4 V9 O9 96.1(6) . . ?
O4 V9 O20 77.5(6) . . ?
O4 V9 O21 162.2(7) . . ?
O9 V9 V5 130.9(5) . . ?
O9 V9 O2 71.4(7) . . ?
O9 V9 O20 157.3(7) . . ?
O9 V9 O21 91.7(6) . . ?
O18 V9 V5 105.0(6) . . ?
O18 V9 O2 169.8(8) . . ?
O18 V9 O4 97.5(7) . . ?
O18 V9 O9 98.5(7) . . ?
O18 V9 O20 103.9(7) . . ?
O18 V9 O21 97.1(7) . . ?
O20 V9 V5 38.6(4) . . ?
O20 V9 O2 86.2(7) . . ?
O20 V9 O21 89.1(6) . . ?
O21 V9 V5 126.4(5) . . ?
O21 V9 O2 82.8(6) . . ?
O6 V10 V7 130.4(4) . . ?
O6 V10 O13 71.7(5) . . ?
O6 V10 O50 92.7(6) . . ?
O7 V10 V7 38.2(4) . . ?
O7 V10 O6 96.8(6) . . ?
O7 V10 O13 85.5(6) . . ?
O7 V10 O50 159.0(6) . . ?
O13 V10 V7 82.5(4) . . ?
O29 V10 V7 39.8(5) . . ?
O29 V10 O6 158.4(6) . . ?
O29 V10 O7 77.9(6) . . ?
O29 V10 O13 86.9(6) . . ?
O29 V10 O50 86.4(6) . . ?
O33 V10 V7 109.3(6) . . ?
O33 V10 O6 96.2(7) . . ?
O33 V10 O7 100.6(7) . . ?
O33 V10 O13 167.1(7) . . ?
O33 V10 O29 105.4(7) . . ?
O33 V10 O50 97.0(7) . . ?
O50 V10 V7 124.0(4) . . ?
O50 V10 O13 79.7(5) . . ?
O23 V11 V11 116.1(5) . 8 ?
O23 V11 O41 79.0(7) . . ?
O23 V11 O46 135.5(6) . 8 ?
O38 V11 V11 117.3(6) . 8 ?
O38 V11 O23 112.5(6) . . ?
O38 V11 O41 88.3(8) . . ?
O38 V11 O45 113.1(11) . . ?
O38 V11 O46 110.3(7) . . ?
O38 V11 O46 111.6(6) . 8 ?
O41 V11 V11 137.0(6) . 8 ?
O45 V11 O23 92.2(9) . . ?
O45 V11 O46 76.3(10) . 8 ?
O46 V11 V11 40.2(4) . 8 ?
O46 V11 V11 32.1(5) 8 8 ?
O46 V11 O23 86.9(6) . . ?
O46 V11 O41 160.0(7) . . ?
O46 V11 O41 108.4(7) 8 . ?
O46 V11 O45 133.2(10) . . ?
O46 V11 O46 72.2(7) . 8 ?
O17 V12 O42 140.7(8) 8 . ?
O17 V12 O45 144.0(10) 8 . ?
O17 V12 O46 81.2(6) 8 8 ?
O28 V12 O17 103.4(7) . 8 ?
O28 V12 O36 111.9(7) . . ?
O28 V12 O42 97.5(9) . . ?
O28 V12 O45 107.9(9) . . ?
O28 V12 O46 113.3(7) . 8 ?
O36 V12 O17 91.2(6) . 8 ?
O36 V12 O42 49.9(8) . . ?
O36 V12 O45 93.2(8) . . ?
O36 V12 O46 134.7(6) . 8 ?
O45 V12 O46 70.6(9) . 8 ?
O46 V12 O42 120.1(8) 8 . ?
O1 P1 O27 108.5(7) . . ?
O1 P1 C46 108.8(9) . . ?
O27 P1 C46 110.5(9) . . ?
O40 P1 O1 111.8(7) . . ?
O40 P1 O27 111.1(7) . . ?
O40 P1 C46 106.1(9) . . ?
O13 P2 O2 103.8(17) . . ?
O13 P2 O35 119.7(19) . . ?
O13 P2 C9 134(3) . . ?
O35 P2 O2 96.5(13) . . ?
O35 P2 C9 105(2) . . ?
C9 P2 O2 75.7(19) . . ?
O2 P3 O13 119.2(17) . . ?
O2 P3 O35 126.9(18) . . ?
O2 P3 C43 132(2) . . ?
O13 P3 C43 76.2(15) . . ?
O35 P3 O13 94.9(15) . . ?
O35 P3 C43 92.5(17) . . ?
O5 P4 O16 113.6(8) . . ?
O5 P4 O36 111.6(8) . . ?
O5 P4 C7 110.1(10) . . ?
O16 P4 O36 105.2(8) . . ?
O16 P4 C7 108.6(10) . . ?
O36 P4 C7 107.5(10) . . ?
O3 P5 O17 99.0(14) . . ?
O3 P5 O23 130.8(13) . . ?
O3 P5 C25 98.6(14) . . ?
O17 P5 O23 109.9(9) . . ?
O17 P5 O37 124.4(12) . . ?
O17 P5 C25 105.6(9) . . ?
O23 P5 O37 92.7(11) . . ?
O23 P5 C25 110.3(9) . . ?
O37 P5 C25 113.1(12) . . ?
P1 O1 V8 138.6(7) . 8 ?
V9 O2 V7 98.4(9) . . ?
P2 O2 V7 125.5(13) . . ?
P2 O2 V9 135.2(13) . . ?
P3 O2 V7 132.1(14) . . ?
P3 O2 V9 128.7(14) . . ?
P5 O3 V1 157.7(19) . . ?
V9 O4 V5 103.5(7) . . ?
C29 O4 V5 126.7(14) . . ?
C29 O4 V9 125.7(15) . . ?
P4 O5 V1 135.2(8) . 8 ?
V10 O6 V3 113.0(6) . . ?
C27 O6 V3 119.9(13) . . ?
C27 O6 V10 124.5(13) . . ?
V10 O7 V7 103.7(7) . . ?
C13 O7 V7 125.3(14) . . ?
C13 O7 V10 125.7(15) . . ?
V7 O9 V9 113.1(8) . . ?
C15 O9 V7 121.0(14) . . ?
C15 O9 V9 123.3(15) . . ?
C17 O11 V5 132.6(15) . . ?
V6 O12 V1 101.7(11) . . ?
V3 O13 V10 96.6(6) . . ?
P2 O13 V3 126.1(14) . . ?
P2 O13 V10 137.2(14) . . ?
P3 O13 V3 140.0(12) . . ?
P3 O13 V10 119.5(11) . . ?
V2 O14 V3 102.4(7) . . ?
C2 O14 V2 126.4(13) . . ?
C2 O14 V3 129.1(14) . . ?
C28 O15 V3 130.3(17) . . ?
P4 O16 V4 131.5(8) . 8 ?
P5 O17 V12 131.1(8) . 8 ?
V3 O19 V2 102.9(7) . . ?
C48 O19 V2 120.8(13) . . ?
C48 O19 V3 126.4(13) . . ?
V5 O20 V9 101.4(6) . . ?
C35 O20 V5 127.8(13) . . ?
C35 O20 V9 127.8(14) . . ?
C44 O21 V9 133.5(16) . . ?
C14 O22 V6 128(2) . . ?
P5 O23 V11 134.3(9) . . ?
V4 O24 V6 98.4(5) . . ?
V8 O24 V4 106.9(6) . . ?
V8 O24 V6 143.2(7) . . ?
V2 O26 V5 112.4(7) . . ?
C31 O26 V2 125.9(14) . . ?
C31 O26 V5 118.1(13) . . ?
P1 O27 V6 139.1(8) . . ?
V10 O29 V7 102.2(6) . . ?
C33 O29 V7 123.8(13) . . ?
C33 O29 V10 131.5(13) . . ?
C44 O30 V7 128.1(14) . . ?
V4 O32 V8 102.4(6) . . ?
C30 O32 V4 128.8(11) . . ?
C30 O32 V8 128.2(11) . . ?
V5 O35 V2 95.1(5) . . ?
P2 O35 V2 120.3(11) . . ?
P2 O35 V5 140.9(11) . . ?
P3 O35 V2 139.2(12) . . ?
P3 O35 V5 116.2(11) . . ?
P4 O36 V12 149.2(9) . . ?
P5 O37 V1 130.0(17) . . ?
P1 O40 V8 132.7(7) . . ?
C50 O41 V11 116(3) . . ?
C50 O42 V12 119(2) . . ?
C14 O44 V1 135(2) . . ?
V11 O45 V12 109.2(13) . . ?
V11 O46 V11 107.8(7) . 8 ?
V11 O46 V12 99.4(7) 8 8 ?
V11 O46 V12 145.7(7) . 8 ?
V1 O47 V4 141.0(7) . . ?
V1 O47 V6 118.7(7) . . ?
V6 O47 V4 97.9(5) . . ?
C17 O49 V2 131.8(17) . . ?
C28 O50 V10 130.6(15) . . ?
C4 C1 C12 120.0 . . ?
C4 C1 C44 115.9(14) . . ?
C12 C1 C44 123.7(14) . . ?
C1 C4 H4 120.0 . . ?
C1 C4 C6 120.0 . . ?
C6 C4 H4 120.0 . . ?
C4 C6 H6 120.0 . . ?
C4 C6 C8 120.0 . . ?
C8 C6 H6 120.0 . . ?
C6 C8 C46 121.6(12) . . ?
C10 C8 C6 120.0 . . ?
C10 C8 C46 118.2(12) . . ?
C8 C10 H10 120.0 . . ?
C8 C10 C12 120.0 . . ?
C12 C10 H10 120.0 . . ?
C1 C12 H12 120.0 . . ?
C10 C12 C1 120.0 . . ?
C10 C12 H12 120.0 . . ?
O14 C2 H2A 109.5 . . ?
O14 C2 H2B 109.5 . . ?
O14 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P4 C7 H7A 107.1 . . ?
P4 C7 H7B 107.1 . . ?
H7A C7 H7B 106.8 . . ?
C22 C7 P4 120.8(15) . . ?
C22 C7 H7A 107.1 . . ?
C22 C7 H7B 107.1 . . ?
P2 C9 H9A 110.0 . . ?
P2 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C37 C9 P2 108(3) . . ?
C37 C9 H9A 110.0 . . ?
C37 C9 H9B 110.0 . . ?
C45 C11 C49 120.0 . . ?
C45 C11 C43 125(3) . . ?
C49 C11 C43 115(3) . . ?
C11 C45 H45 120.0 . . ?
C23 C45 C11 120.0 . . ?
C23 C45 H45 120.0 . . ?
C45 C23 H23 120.0 . . ?
C45 C23 C47 120.0 . . ?
C47 C23 H23 120.0 . . ?
C3 C47 C23 120.0 . . ?
C14 C47 C23 120(3) . . ?
C14 C47 C3 120(3) . . ?
C47 C3 H3 120.0 . . ?
C47 C3 C49 120.0 . . ?
C49 C3 H3 120.0 . . ?
C11 C49 H49 120.0 . . ?
C3 C49 C11 120.0 . . ?
C3 C49 H49 120.0 . . ?
O7 C13 H13A 109.5 . . ?
O7 C13 H13B 109.5 . . ?
O7 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O22 C14 O44 111(3) . . ?
C47 C14 O22 127(3) . . ?
C47 C14 O44 121(3) . . ?
O9 C15 H15A 109.5 . . ?
O9 C15 H15B 109.5 . . ?
O9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C26 120.0 . . ?
C18 C16 C28 118.3(15) . . ?
C26 C16 C28 121.7(15) . . ?
C16 C18 H18 120.0 . . ?
C16 C18 C20 120.0 . . ?
C20 C18 H18 120.0 . . ?
C18 C20 H20 120.0 . . ?
C22 C20 C18 120.0 . . ?
C22 C20 H20 120.0 . . ?
C20 C22 C7 118.1(14) . . ?
C20 C22 C24 120.0 . . ?
C24 C22 C7 121.7(14) . . ?
C22 C24 H24 120.0 . . ?
C26 C24 C22 120.0 . . ?
C26 C24 H24 120.0 . . ?
C16 C26 H26 120.0 . . ?
C24 C26 C16 120.0 . . ?
C24 C26 H26 120.0 . . ?
O11 C17 O49 125(2) . . ?
O11 C17 C32 120(2) . . ?
O49 C17 C32 114(2) . . ?
P5 C25 H25A 108.0 . . ?
P5 C25 H25B 108.0 . . ?
H25A C25 H25B 107.2 . . ?
C38 C25 P5 117.3(13) . . ?
C38 C25 H25A 108.0 . . ?
C38 C25 H25B 108.0 . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O15 C28 O50 128(2) . . ?
O15 C28 C16 118(2) . . ?
O50 C28 C16 114(2) . . ?
O4 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
O4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O32 C30 H30A 109.5 . . ?
O32 C30 H30B 109.5 . . ?
O32 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O26 C31 H31A 109.5 . . ?
O26 C31 H31B 109.5 . . ?
O26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C17 121.2(15) . . ?
C42 C32 C17 118.7(15) . . ?
C42 C32 C34 120.0 . . ?
C32 C34 H34 120.0 . . ?
C36 C34 C32 120.0 . . ?
C36 C34 H34 120.0 . . ?
C34 C36 H36 120.0 . . ?
C38 C36 C34 120.0 . . ?
C38 C36 H36 120.0 . . ?
C36 C38 C25 120.0(13) . . ?
C40 C38 C25 119.7(13) . . ?
C40 C38 C36 120.0 . . ?
C38 C40 H40 120.0 . . ?
C38 C40 C42 120.0 . . ?
C42 C40 H40 120.0 . . ?
C32 C42 H42 120.0 . . ?
C40 C42 C32 120.0 . . ?
C40 C42 H42 120.0 . . ?
O29 C33 H33A 109.5 . . ?
O29 C33 H33B 109.5 . . ?
O29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O20 C35 H35A 109.5 . . ?
O20 C35 H35B 109.5 . . ?
O20 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C19 C37 C9 121(3) . . ?
C19 C37 C21 120.0 . . ?
C21 C37 C9 117(3) . . ?
C37 C19 H19 120.0 . . ?
C37 C19 C39 120.0 . . ?
C39 C19 H19 120.0 . . ?
C19 C39 H39 120.0 . . ?
C5 C39 C19 120.0 . . ?
C5 C39 H39 120.0 . . ?
C39 C5 C41 120.0 . . ?
C50 C5 C39 114(3) . . ?
C50 C5 C41 124(3) . . ?
C5 C41 H41 120.0 . . ?
C21 C41 C5 120.0 . . ?
C21 C41 H41 120.0 . . ?
C37 C21 H21 120.0 . . ?
C41 C21 C37 120.0 . . ?
C41 C21 H21 120.0 . . ?
P3 C43 H43A 109.8 . . ?
P3 C43 H43B 109.8 . . ?
C11 C43 P3 109(3) . . ?
C11 C43 H43A 109.8 . . ?
C11 C43 H43B 109.8 . . ?
H43A C43 H43B 108.3 . . ?
O21 C44 O30 126(2) . . ?
O21 C44 C1 122(2) . . ?
O30 C44 C1 111(2) . . ?
P1 C46 H46A 108.3 . . ?
P1 C46 H46B 108.3 . . ?
C8 C46 P1 115.9(14) . . ?
C8 C46 H46A 108.3 . . ?
C8 C46 H46B 108.3 . . ?
H46A C46 H46B 107.4 . . ?
O19 C48 H48A 109.5 . . ?
O19 C48 H48B 109.5 . . ?
O19 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O41 C50 O42 114(3) . . ?
O41 C50 C5 115(4) . . ?
C5 C50 O42 114(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V1 O44 C14 O22 17(6) . . . . ?
V1 O44 C14 C47 -172(3) . . . . ?
V2 O49 C17 O11 12(4) . . . . ?
V2 O49 C17 C32 -166.6(11) . . . . ?
V3 O15 C28 O50 -12(3) . . . . ?
V3 O15 C28 C16 160.4(12) . . . . ?
V4 V6 O27 P1 -53.6(13) . . . . ?
V5 O11 C17 O49 -10(4) . . . . ?
V5 O11 C17 C32 168.4(11) . . . . ?
V6 O22 C14 O44 44(5) . . . . ?
V6 O22 C14 C47 -127(4) . . . . ?
V7 O30 C44 O21 -20(4) . . . . ?
V7 O30 C44 C1 166.0(12) . . . . ?
V9 O21 C44 O30 24(4) . . . . ?
V9 O21 C44 C1 -162.8(14) . . . . ?
V10 O50 C28 O15 8(3) . . . . ?
V10 O50 C28 C16 -165.6(11) . . . . ?
V11 V11 O45 V12 36.7(13) 8 . . . ?
V11 V11 O46 V12 140.6(17) 8 . . 8 ?
V11 O41 C50 O42 76(4) . . . . ?
V11 O41 C50 C5 -150(3) . . . . ?
V12 O42 C50 O41 -38(5) . . . . ?
V12 O42 C50 C5 -172(2) . . . . ?
P2 C9 C37 C19 -88(3) . . . . ?
P2 C9 C37 C21 80(3) . . . . ?
P4 C7 C22 C20 -88.6(17) . . . . ?
P4 C7 C22 C24 86.3(18) . . . . ?
P5 C25 C38 C36 90.4(16) . . . . ?
P5 C25 C38 C40 -82.4(17) . . . . ?
O1 P1 O27 V6 136.2(11) . . . . ?
O1 P1 O40 V8 -83.9(11) . . . . ?
O1 P1 C46 C8 66.0(15) . . . . ?
O2 P2 O13 V3 -143.7(12) . . . . ?
O2 P2 O13 V10 33(3) . . . . ?
O2 P2 O35 V2 140.8(10) . . . . ?
O2 P2 O35 V5 -11(2) . . . . ?
O2 P2 C9 C37 -178(3) . . . . ?
O2 P3 O13 V3 -133(2) . . . . ?
O2 P3 O13 V10 19(3) . . . . ?
O2 P3 O35 V2 122(2) . . . . ?
O2 P3 O35 V5 -14(3) . . . . ?
O3 V1 O47 V4 -40(2) . . . . ?
O3 V1 O47 V6 117.2(17) . . . . ?
O3 P5 O17 V12 -102.6(15) . . . 8 ?
O3 P5 O23 V11 154.5(17) . . . . ?
O3 P5 C25 C38 85(2) . . . . ?
O5 V1 O47 V4 15.7(11) 8 . . . ?
O5 V1 O47 V6 173.1(7) 8 . . . ?
O5 P4 O16 V4 28.5(15) . . . 8 ?
O5 P4 O36 V12 -32(2) . . . . ?
O5 P4 C7 C22 -172.9(15) . . . . ?
O11 C17 C32 C34 -176.3(16) . . . . ?
O11 C17 C32 C42 1(3) . . . . ?
O12 V1 O47 V4 -141.4(13) . . . . ?
O12 V1 O47 V6 15.9(9) . . . . ?
O12 V6 O27 P1 -160.1(14) . . . . ?
O13 P2 O2 V7 -28(2) . . . . ?
O13 P2 O2 V9 138.4(14) . . . . ?
O13 P2 O35 V2 31(2) . . . . ?
O13 P2 O35 V5 -120.9(16) . . . . ?
O13 P2 C9 C37 -83(4) . . . . ?
O13 P3 O2 V7 -23(3) . . . . ?
O13 P3 O2 V9 144.1(14) . . . . ?
O13 P3 O35 V2 -10(2) . . . . ?
O13 P3 O35 V5 -146.5(9) . . . . ?
O16 P4 O5 V1 27.6(16) . . . 8 ?
O16 P4 O36 V12 -155.2(17) . . . . ?
O16 P4 C7 C22 -48.0(19) . . . . ?
O17 V12 O36 P4 26.2(19) 8 . . . ?
O17 P5 O3 V1 110(5) . . . . ?
O17 P5 O23 V11 32.3(15) . . . . ?
O17 P5 O37 V1 -44(2) . . . . ?
O17 P5 C25 C38 -173.1(15) . . . . ?
O22 V6 O27 P1 169.3(14) . . . . ?
O23 V11 O45 V12 154.0(12) . . . . ?
O23 V11 O46 V11 -138.4(7) . . . 8 ?
O23 V11 O46 V12 2.3(13) . . . 8 ?
O23 P5 O3 V1 -16(6) . . . . ?
O23 P5 O17 V12 36.9(13) . . . 8 ?
O23 P5 O37 V1 -160.0(18) . . . . ?
O23 P5 C25 C38 -54.4(19) . . . . ?
O24 V6 O27 P1 -24.8(12) . . . . ?
O27 P1 O1 V8 -170.0(10) . . . 8 ?
O27 P1 O40 V8 37.5(12) . . . . ?
O27 P1 C46 C8 -53.1(16) . . . . ?
O28 V12 O36 P4 -79(2) . . . . ?
O35 P2 O2 V7 -151.0(10) . . . . ?
O35 P2 O2 V9 16(2) . . . . ?
O35 P2 O13 V3 -38(2) . . . . ?
O35 P2 O13 V10 139.4(15) . . . . ?
O35 P2 C9 C37 89(3) . . . . ?
O35 P3 O2 V7 -146.1(16) . . . . ?
O35 P3 O2 V9 21(3) . . . . ?
O35 P3 O13 V3 5(2) . . . . ?
O35 P3 O13 V10 156.5(9) . . . . ?
O36 P4 O5 V1 -91.1(13) . . . 8 ?
O36 P4 O16 V4 150.8(10) . . . 8 ?
O36 P4 C7 C22 65.3(19) . . . . ?
O37 V1 O47 V4 -77.1(15) . . . . ?
O37 V1 O47 V6 80.2(13) . . . . ?
O37 P5 O17 V12 -71.1(16) . . . 8 ?
O37 P5 O23 V11 160.5(15) . . . . ?
O37 P5 C25 C38 48(2) . . . . ?
O38 V11 O45 V12 -90.3(14) . . . . ?
O38 V11 O46 V11 108.8(7) . . . 8 ?
O38 V11 O46 V12 -110.6(13) . . . 8 ?
O39 V6 O27 P1 82.7(13) . . . . ?
O40 P1 O1 V8 -47.2(13) . . . 8 ?
O40 P1 O27 V6 12.9(14) . . . . ?
O40 P1 C46 C8 -173.6(13) . . . . ?
O41 V11 O46 V11 -93(2) . . . 8 ?
O41 V11 O46 V12 47(3) . . . 8 ?
O42 V12 O36 P4 -160(2) . . . . ?
O44 V1 O47 V4 -125.5(12) . . . . ?
O44 V1 O47 V6 31.8(9) . . . . ?
O45 V11 O46 V11 -48.2(14) . . . 8 ?
O45 V11 O46 V12 92.4(17) . . . 8 ?
O45 V12 O36 P4 170(2) . . . . ?
O46 V11 O45 V12 17.6(11) 8 . . . ?
O46 V11 O45 V12 66.2(17) . . . . ?
O46 V11 O46 V11 1.7(8) 8 . . 8 ?
O46 V11 O46 V12 142.4(11) 8 . . 8 ?
O46 V12 O36 P4 104.9(18) 8 . . . ?
O47 V6 O27 P1 -102.7(12) . . . . ?
O48 V1 O47 V4 122.9(10) . . . . ?
O48 V1 O47 V6 -79.7(8) . . . . ?
O49 C17 C32 C34 2(2) . . . . ?
O49 C17 C32 C42 179.3(14) . . . . ?
C1 C4 C6 C8 0.0 . . . . ?
C4 C1 C12 C10 0.0 . . . . ?
C4 C1 C44 O21 1(3) . . . . ?
C4 C1 C44 O30 175.2(14) . . . . ?
C4 C6 C8 C10 0.0 . . . . ?
C4 C6 C8 C46 -175.0(15) . . . . ?
C6 C8 C10 C12 0.0 . . . . ?
C6 C8 C46 P1 82.9(15) . . . . ?
C8 C10 C12 C1 0.0 . . . . ?
C10 C8 C46 P1 -92.2(14) . . . . ?
C12 C1 C4 C6 0.0 . . . . ?
C12 C1 C44 O21 174.5(19) . . . . ?
C12 C1 C44 O30 -12(3) . . . . ?
C7 P4 O5 V1 149.6(13) . . . 8 ?
C7 P4 O16 V4 -94.4(13) . . . 8 ?
C7 P4 O36 V12 89(2) . . . . ?
C7 C22 C24 C26 -174.8(15) . . . . ?
C9 P2 O2 V7 105(2) . . . . ?
C9 P2 O2 V9 -89(2) . . . . ?
C9 P2 O13 V3 133(3) . . . . ?
C9 P2 O13 V10 -50(4) . . . . ?
C9 P2 O35 V2 -142.3(19) . . . . ?
C9 P2 O35 V5 66(3) . . . . ?
C9 C37 C19 C39 167(3) . . . . ?
C9 C37 C21 C41 -168(3) . . . . ?
C11 C45 C23 C47 0.0 . . . . ?
C45 C11 C49 C3 0.0 . . . . ?
C45 C11 C43 P3 -68(3) . . . . ?
C45 C23 C47 C3 0.0 . . . . ?
C45 C23 C47 C14 -176(3) . . . . ?
C23 C47 C3 C49 0.0 . . . . ?
C23 C47 C14 O22 13(6) . . . . ?
C23 C47 C14 O44 -156(3) . . . . ?
C47 C3 C49 C11 0.0 . . . . ?
C3 C47 C14 O22 -163(3) . . . . ?
C3 C47 C14 O44 28(5) . . . . ?
C49 C11 C45 C23 0.0 . . . . ?
C49 C11 C43 P3 111(3) . . . . ?
C14 C47 C3 C49 176(3) . . . . ?
C16 C18 C20 C22 0.0 . . . . ?
C18 C16 C26 C24 0.0 . . . . ?
C18 C16 C28 O15 3(2) . . . . ?
C18 C16 C28 O50 176.9(13) . . . . ?
C18 C20 C22 C7 175.0(14) . . . . ?
C18 C20 C22 C24 0.0 . . . . ?
C20 C22 C24 C26 0.0 . . . . ?
C22 C24 C26 C16 0.0 . . . . ?
C26 C16 C18 C20 0.0 . . . . ?
C26 C16 C28 O15 -176.8(14) . . . . ?
C26 C16 C28 O50 -3(2) . . . . ?
C17 C32 C34 C36 177.3(15) . . . . ?
C17 C32 C42 C40 -177.4(14) . . . . ?
C25 P5 O3 V1 -143(5) . . . . ?
C25 P5 O17 V12 155.8(11) . . . 8 ?
C25 P5 O23 V11 -83.6(15) . . . . ?
C25 P5 O37 V1 87(2) . . . . ?
C25 C38 C40 C42 172.8(14) . . . . ?
C28 C16 C18 C20 -179.9(14) . . . . ?
C28 C16 C26 C24 179.9(15) . . . . ?
C32 C34 C36 C38 0.0 . . . . ?
C34 C32 C42 C40 0.0 . . . . ?
C34 C36 C38 C25 -172.8(14) . . . . ?
C34 C36 C38 C40 0.0 . . . . ?
C36 C38 C40 C42 0.0 . . . . ?
C38 C40 C42 C32 0.0 . . . . ?
C42 C32 C34 C36 0.0 . . . . ?
C37 C19 C39 C5 0.0 . . . . ?
C19 C37 C21 C41 0.0 . . . . ?
C19 C39 C5 C41 0.0 . . . . ?
C19 C39 C5 C50 163(3) . . . . ?
C39 C5 C41 C21 0.0 . . . . ?
C39 C5 C50 O41 51(4) . . . . ?
C39 C5 C50 O42 -175(2) . . . . ?
C5 C41 C21 C37 0.0 . . . . ?
C41 C5 C50 O41 -146(3) . . . . ?
C41 C5 C50 O42 -13(4) . . . . ?
C21 C37 C19 C39 0.0 . . . . ?
C43 P3 O2 V7 75(3) . . . . ?
C43 P3 O2 V9 -118(2) . . . . ?
C43 P3 O13 V3 96(2) . . . . ?
C43 P3 O13 V10 -112.1(15) . . . . ?
C43 P3 O35 V2 -87(2) . . . . ?
C43 P3 O35 V5 137.1(14) . . . . ?
C43 C11 C45 C23 179(3) . . . . ?
C43 C11 C49 C3 -179(3) . . . . ?
C44 C1 C4 C6 173.5(16) . . . . ?
C44 C1 C12 C10 -172.9(17) . . . . ?
C46 P1 O1 V8 69.7(14) . . . 8 ?
C46 P1 O27 V6 -104.6(13) . . . . ?
C46 P1 O40 V8 157.6(10) . . . . ?
C46 C8 C10 C12 175.2(14) . . . . ?
C50 C5 C41 C21 -162(3) . . . . ?

_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 -0.387 -0.932 -0.369 49301.6 5611.4 ?
2 0.108 0.375 0.875 116.2 60.0 ?
3 0.108 0.875 0.375 116.2 60.0 ?
4 0.142 0.375 0.375 116.2 60.4 ?
5 0.142 0.875 0.875 116.2 60.4 ?
6 0.125 0.125 0.625 12.9 6.9 ?
7 0.125 0.625 0.125 12.9 6.9 ?
8 0.358 0.125 0.625 116.2 60.5 ?
9 0.358 0.625 0.125 116.2 60.5 ?
10 0.392 0.125 0.125 116.2 60.9 ?
11 0.392 0.625 0.625 116.2 60.9 ?
12 0.375 0.375 0.375 12.9 6.6 ?
13 0.375 0.875 0.875 12.9 6.6 ?
14 0.608 0.375 0.375 116.2 60.0 ?
15 0.608 0.875 0.875 116.2 60.0 ?
16 0.642 0.375 0.875 116.2 60.4 ?
17 0.642 0.875 0.375 116.2 60.4 ?
18 0.625 0.125 0.125 12.9 6.9 ?
19 0.625 0.625 0.625 12.9 6.9 ?
20 0.858 0.125 0.125 116.2 60.5 ?
21 0.858 0.625 0.625 116.2 60.5 ?
22 0.892 0.125 0.625 116.2 60.9 ?
23 0.892 0.625 0.125 116.2 60.9 ?
24 0.875 0.375 0.875 12.9 6.6 ?
25 0.875 0.875 0.375 12.9 6.6 ?

_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_pnma_a
_database_code_depnum_ccdc_archive 'CCDC 2310867'
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2023-11-28
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H33.5 Mg2 O45.75 P6 S V12, 0.5(O4 S)'
_chemical_formula_sum            'C36 H33.50 Mg2 O47.75 P6 S1.50 V12'
_chemical_formula_weight         2123.94
_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'
Mg Mg 0.0486 0.0363 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   18.9438(12)
_cell_length_b                   26.1533(14)
_cell_length_c                   17.6647(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8751.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9695
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      27.883
_cell_measurement_theta_min      2.287
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.0955
_exptl_absorpt_correction_T_min  0.0601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1170 before and 0.0510 after correction.
The Ratio of minimum to maximum transmission is 0.6293.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4182
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            87724
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.922
_diffrn_reflns_theta_min         2.561
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9185
_reflns_number_total             10637
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.168
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         10637
_refine_ls_number_restraints     494
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.101
_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)+(0.0936P)²+18.6588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1607
_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. Restrained distances
 S2-O27 = S2-O7 = S2-O29 = S2-O15
 1.5 with sigma of 0.02
 Mg1-H31A \\sim Mg1-H31B
 with sigma of 0.02
 S2-O27 \\sim S2-O7 \\sim S2-O29 \\sim S2-O15
 with sigma of 0.02
 O27-O29 \\sim O7-O15 \\sim O27-O15 \\sim O7-O29 \\sim O27-O7 \\sim O29-O15
 with sigma of 0.04
3. Rigid bond restraints
 S2, O7, O15, O27, O29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
O25: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1 \\sim C2 \\sim C4 \\sim C6 \\sim C8 \\sim C10 \\sim C12 \\sim C14 \\sim C5
\\sim C9 \\sim C11 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20
\\sim C22 \\sim C24 \\sim C3 \\sim C13 \\sim C7 \\sim C21 \\sim C23: within 5A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 5A
O13: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
S2 \\sim O7 \\sim O15 \\sim O27 \\sim O29: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(O31) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O25) \\sim Ueq, Uanis(O13) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O27) \\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(O15)
\\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
5. Rigid body (RIGU) restrains
 O25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2, O7, O15, O27, O29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O25(0.25) H25A(0.25) H25B(0.25) O31(0.125) H31A(0.125) H31B(0.125)
 C6(0.5) H6(0.5) C8(0.5) H8(0.5) C10(0.5) H10(0.5) C12(0.5) H12(0.5) C14(0.5)
 H14(0.5) C20(0.5) C22(0.5) H22(0.5) C24(0.5) H24(0.5) C3(0.5) H3(0.5) C13(0.5)
 H13(0.5) C7(0.5) H7(0.5) S2(0.25) O7(0.25) O15(0.25) O27(0.25) O29(0.25)
7.a Riding coordinates:
 O25(H25A,H25B), O31(H31A,H31B)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C8(H8), C10(H10), C12(H12), C14(H14), C5(H5), C9(H9),
 C11(H11), C15(H15), C17(H17), C18(H18), C19(H19), C22(H22), C24(H24), C3(H3),
 C13(H13), C7(H7), C21(H21), C23(H23)
7.c Fitted hexagon refined as free rotating group:
 C4(C6,C8,C10,C12,C14), C20(C22,C24,C3,C13,C7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
V1 V 0.40140(3) 0.30811(2) 0.61942(3) 0.02964(13) Uani 1 1 d . . . . .
V2 V 0.40821(3) 0.36615(2) 0.43765(3) 0.03181(14) Uani 1 1 d . . . . .
V3 V 0.07958(4) 0.250000 0.45525(5) 0.03414(18) Uani 1 2 d S T P A .
V4 V 0.22905(3) 0.41493(2) 0.47428(3) 0.03107(14) Uani 1 1 d . . . . .
V5 V 0.34908(3) 0.40794(2) 0.57654(3) 0.03399(14) Uani 1 1 d . . . . .
V6 V 0.23666(3) 0.36589(2) 0.66985(3) 0.03194(14) Uani 1 1 d . . . . .
V7 V 0.18207(5) 0.250000 0.32077(4) 0.03383(18) Uani 1 2 d S T P A .
S1 S 0.26885(6) 0.250000 0.50337(6) 0.0277(2) Uani 1 2 d S T P A .
P1 P 0.47144(6) 0.250000 0.47226(6) 0.0272(2) Uani 1 2 d S T P B .
P2 P 0.09936(5) 0.35360(4) 0.55948(5) 0.03365(19) Uani 1 1 d . . . . .
P3 P 0.28474(6) 0.250000 0.72616(6) 0.0281(2) Uani 1 2 d S T P C .
P4 P 0.27798(5) 0.35368(3) 0.31909(5) 0.03138(18) Uani 1 1 d . . . . .
Mg1 Mg 0.36418(11) 0.250000 0.33059(11) 0.0455(4) Uani 1 2 d DS T P . .
Mg2 Mg 0.13506(13) 0.250000 0.64302(14) 0.0603(6) Uani 1 2 d S T P C .
O1 O 0.34845(17) 0.250000 0.67006(17) 0.0301(6) Uani 1 2 d S T P C .
O2 O 0.20859(15) 0.47229(10) 0.45307(16) 0.0421(6) Uani 1 1 d . . . . .
O3 O 0.46747(16) 0.40401(11) 0.40602(17) 0.0499(7) Uani 1 1 d . . . . .
O4 O 0.43874(17) 0.250000 0.55236(18) 0.0299(6) Uani 1 2 d S T P . .
O5 O 0.38440(17) 0.46042(10) 0.60570(17) 0.0490(7) Uani 1 1 d . . . . .
O6 O 0.33896(13) 0.36205(9) 0.65680(13) 0.0327(5) Uani 1 1 d . . . . .
O8 O 0.30493(13) 0.29653(9) 0.53286(14) 0.0348(5) Uani 1 1 d . . . . .
O9 O 0.24044(14) 0.29702(10) 0.71513(17) 0.0432(6) Uani 1 1 d . . . . .
O10 O 0.06634(13) 0.30354(10) 0.53397(15) 0.0391(5) Uani 1 1 d . . . . .
O11 O 0.1298(2) 0.250000 0.2500(2) 0.0491(9) Uani 1 2 d S T P . .
O12 O 0.13810(13) 0.38011(10) 0.49465(14) 0.0367(5) Uani 1 1 d . . . . .
O13 O 0.0395(5) 0.250000 0.7118(6) 0.149(3) Uani 1 2 d S TU P . .
O14 O 0.27172(18) 0.250000 0.42047(19) 0.0348(7) Uani 1 2 d S T P A .
O16 O 0.35259(13) 0.34574(10) 0.34931(14) 0.0368(5) Uani 1 1 d . . . . .
O17 O 0.19473(18) 0.250000 0.52748(19) 0.0358(7) Uani 1 2 d S T P . .
O18 O 0.33248(13) 0.41160(9) 0.47219(13) 0.0332(5) Uani 1 1 d . . . . .
O19 O 0.22029(16) 0.40214(11) 0.74009(16) 0.0464(6) Uani 1 1 d . . . . .
O20 O 0.25092(13) 0.41173(8) 0.58263(13) 0.0330(5) Uani 1 1 d . . . . .
O21 O 0.45018(16) 0.29687(11) 0.42821(15) 0.0472(7) Uani 1 1 d . . . . .
O22 O 0.22816(13) 0.37724(9) 0.37742(14) 0.0349(5) Uani 1 1 d . . . . .
O23 O 0.0037(2) 0.250000 0.4149(2) 0.0508(10) Uani 1 2 d S T P . .
O24 O 0.14550(13) 0.34341(10) 0.62858(14) 0.0374(5) Uani 1 1 d . . . . .
O25 O 0.4003(5) 0.250000 0.2016(5) 0.067(3) Uani 0.5 2 d S TU P A 1
H25A H 0.442106 0.242850 0.218892 0.100 Uiso 0.25 1 d R U P A 1
H25B H 0.407796 0.262060 0.156442 0.100 Uiso 0.25 1 d R U P A 1
O26 O 0.25036(15) 0.30348(10) 0.28742(14) 0.0387(5) Uani 1 1 d . . . . .
O28 O 0.13068(14) 0.29737(11) 0.38808(14) 0.0352(5) Uani 1 1 d . . . . .
O30 O 0.42130(12) 0.36272(9) 0.54666(14) 0.0338(5) Uani 1 1 d . . . . .
O31 O 0.4657(11) 0.250000 0.2497(12) 0.073(6) Uani 0.25 2 d S TU P A 2
H31A H 0.478991 0.250000 0.202588 0.110 Uiso 0.25 2 d DR U P A 2
H31B H 0.504951 0.250000 0.275338 0.110 Uiso 0.25 2 d DR U P A 2
O32 O 0.46758(13) 0.31322(10) 0.67560(14) 0.0393(5) Uani 1 1 d . . . . .
C1 C 0.0272(2) 0.39285(16) 0.5909(2) 0.0445(8) Uani 1 1 d . U . . .
C2 C -0.0627(3) 0.41084(19) 0.6851(3) 0.0612(11) Uani 1 1 d . U . . .
H2 H -0.081849 0.404916 0.734050 0.073 Uiso 1 1 calc R U . . .
C4 C 0.56405(18) 0.250000 0.4856(3) 0.0559(14) Uani 1 2 d GS TU P . .
C6 C 0.5943(3) 0.2460(4) 0.5570(3) 0.0788(19) Uani 0.5 1 d G U P B -1
H6 H 0.565991 0.236798 0.599260 0.095 Uiso 0.5 1 calc R U P B -1
C8 C 0.6660(3) 0.2553(6) 0.5666(3) 0.092(2) Uani 0.5 1 d G U P B -1
H8 H 0.686652 0.252537 0.615406 0.110 Uiso 0.5 1 calc R U P B -1
C10 C 0.7074(2) 0.2687(4) 0.5047(4) 0.087(2) Uani 0.5 1 d G U P B -1
H10 H 0.756385 0.275089 0.511289 0.104 Uiso 0.5 1 calc R U P B -1
C12 C 0.6771(3) 0.2727(4) 0.4333(4) 0.089(2) Uani 0.5 1 d G U P B -1
H12 H 0.705459 0.281902 0.391027 0.107 Uiso 0.5 1 calc R U P B -1
C14 C 0.6055(3) 0.2634(3) 0.4237(3) 0.083(2) Uani 0.5 1 d G U P B -1
H14 H 0.584797 0.266163 0.374880 0.100 Uiso 0.5 1 calc R U P B -1
C5 C 0.2749(4) 0.4780(2) 0.1823(4) 0.0831(15) Uani 1 1 d . U . . .
H5 H 0.263072 0.513195 0.187312 0.100 Uiso 1 1 calc R U . . .
C9 C -0.0938(3) 0.4456(2) 0.6369(3) 0.0695(12) Uani 1 1 d . U . . .
H9 H -0.135174 0.463353 0.652154 0.083 Uiso 1 1 calc R U . . .
C11 C 0.3040(5) 0.3764(3) 0.1687(4) 0.0927(16) Uani 1 1 d . U . . .
H11 H 0.312740 0.340853 0.163098 0.111 Uiso 1 1 calc R U . . .
C15 C -0.0062(3) 0.4274(2) 0.5443(3) 0.0730(13) Uani 1 1 d . U . . .
H15 H 0.011881 0.432999 0.494838 0.088 Uiso 1 1 calc R U . . .
C16 C 0.2838(3) 0.39625(16) 0.2401(2) 0.0514(9) Uani 1 1 d . U . . .
C17 C 0.2702(4) 0.44605(18) 0.2450(3) 0.0724(13) Uani 1 1 d . U . . .
H17 H 0.256954 0.460108 0.292477 0.087 Uiso 1 1 calc R U . . .
C18 C -0.0028(3) 0.38455(18) 0.6614(3) 0.0554(10) Uani 1 1 d . U . . .
H18 H 0.018115 0.360219 0.694421 0.067 Uiso 1 1 calc R U . . .
C19 C -0.0653(3) 0.4544(2) 0.5674(3) 0.0781(14) Uani 1 1 d . U . . .
H19 H -0.085928 0.478995 0.534650 0.094 Uiso 1 1 calc R U . . .
C20 C 0.3224(3) 0.2587(3) 0.8175(2) 0.056(2) Uani 0.5 1 d G U P C -1
C22 C 0.3249(3) 0.3074(3) 0.8489(3) 0.070(2) Uani 0.5 1 d G U P C -1
H22 H 0.302552 0.335167 0.823890 0.085 Uiso 0.5 1 calc R U P C -1
C24 C 0.3600(4) 0.3154(3) 0.9170(4) 0.078(2) Uani 0.5 1 d G U P C -1
H24 H 0.361649 0.348678 0.938480 0.093 Uiso 0.5 1 calc R U P C -1
C3 C 0.3926(3) 0.2747(3) 0.9536(3) 0.075(2) Uani 0.5 1 d G U P C -1
H3 H 0.416616 0.280225 1.000137 0.090 Uiso 0.5 1 calc R U P C -1
C13 C 0.3902(3) 0.2261(3) 0.9222(3) 0.076(2) Uani 0.5 1 d G U P C -1
H13 H 0.412488 0.198261 0.947204 0.092 Uiso 0.5 1 calc R U P C -1
C7 C 0.3551(3) 0.2180(3) 0.8541(3) 0.071(2) Uani 0.5 1 d G U P C -1
H7 H 0.353391 0.184749 0.832614 0.085 Uiso 0.5 1 calc R U P C -1
C21 C 0.2952(5) 0.4604(3) 0.1170(4) 0.0936(16) Uani 1 1 d . U . . .
H21 H 0.299351 0.483052 0.075146 0.112 Uiso 1 1 calc R U . . .
C23 C 0.3110(5) 0.4085(3) 0.1076(4) 0.1020(17) Uani 1 1 d . U . . .
H23 H 0.326329 0.395759 0.059973 0.122 Uiso 1 1 calc R U . . .
S2 S 0.1114(3) 0.4349(2) 0.9079(4) 0.0795(15) Uani 0.25 1 d D U P . .
O7 O 0.1892(6) 0.4368(7) 0.9165(8) 0.090(3) Uani 0.25 1 d D U P . .
O15 O 0.0621(8) 0.4577(6) 0.9645(9) 0.091(4) Uani 0.25 1 d D U P . .
O27 O 0.0967(11) 0.4724(7) 0.8447(10) 0.126(5) Uani 0.25 1 d D U P . .
O29 O 0.0904(7) 0.3845(5) 0.8815(9) 0.082(3) Uani 0.25 1 d D U P . .
H28 H 0.150(3) 0.318(2) 0.403(3) 0.048(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 V1 3.0397(11) 7_565 ?
V1 V5 2.8935(8) . ?
V1 O1 2.029(2) . ?
V1 O4 2.053(2) . ?
V1 O6 1.956(2) . ?
V1 O8 2.402(2) . ?
V1 O30 1.958(2) . ?
V1 O32 1.604(2) . ?
V2 V5 2.9100(8) . ?
V2 O3 1.598(3) . ?
V2 O16 1.957(3) . ?
V2 O18 1.960(2) . ?
V2 O21 1.986(3) . ?
V2 O30 1.944(2) . ?
V3 V7 3.0681(12) . ?
V3 O10 1.989(3) 7_565 ?
V3 O10 1.989(3) . ?
V3 O23 1.604(4) . ?
V3 O28 1.970(3) 7_565 ?
V3 O28 1.970(3) . ?
V4 V5 2.9098(8) . ?
V4 O2 1.594(2) . ?
V4 O12 1.982(3) . ?
V4 O18 1.962(3) . ?
V4 O20 1.960(2) . ?
V4 O22 1.975(3) . ?
V5 V6 2.9089(8) . ?
V5 O5 1.611(3) . ?
V5 O6 1.867(2) . ?
V5 O18 1.872(2) . ?
V5 O20 1.865(3) . ?
V5 O30 1.884(3) . ?
V6 O6 1.954(2) . ?
V6 O9 1.972(3) . ?
V6 O19 1.592(3) . ?
V6 O20 1.971(2) . ?
V6 O24 1.964(3) . ?
V7 O11 1.595(4) . ?
V7 O14 2.447(4) . ?
V7 O26 1.994(3) . ?
V7 O26 1.994(3) 7_565 ?
V7 O28 1.974(3) 7_565 ?
V7 O28 1.974(3) . ?
S1 O8 1.490(2) 7_565 ?
S1 O8 1.490(2) . ?
S1 O14 1.465(3) . ?
S1 O17 1.467(3) . ?
P1 O4 1.545(3) . ?
P1 O21 1.507(3) . ?
P1 O21 1.507(3) 7_565 ?
P1 C4 1.770(4) . ?
P2 Mg2 3.1585(16) . ?
P2 O10 1.519(3) . ?
P2 O12 1.527(3) . ?
P2 O24 1.525(3) . ?
P2 C1 1.798(4) . ?
P3 Mg2 3.193(3) . ?
P3 O1 1.562(3) . ?
P3 O9 1.502(3) . ?
P3 O9 1.501(3) 7_565 ?
P3 C20 1.779(4) . ?
P4 Mg1 3.1718(14) . ?
P4 O16 1.525(3) . ?
P4 O22 1.527(2) . ?
P4 O26 1.520(3) . ?
P4 C16 1.789(4) . ?
Mg1 O14 2.364(4) . ?
Mg1 O16 2.535(3) 7_565 ?
Mg1 O16 2.535(3) . ?
Mg1 O21 2.670(4) 7_565 ?
Mg1 O21 2.670(4) . ?
Mg1 O25 2.378(9) . ?
Mg1 O26 2.681(3) 7_565 ?
Mg1 O26 2.681(3) . ?
Mg1 O31 2.40(2) . ?
Mg2 O9 2.668(4) 7_565 ?
Mg2 O9 2.668(4) . ?
Mg2 O10 2.714(4) 7_565 ?
Mg2 O10 2.714(4) . ?
Mg2 O13 2.180(7) . ?
Mg2 O17 2.333(4) . ?
Mg2 O24 2.464(3) . ?
Mg2 O24 2.464(3) 7_565 ?
O25 H25A 0.8697 7_565 ?
O25 H25A 0.8698 . ?
O25 H25B 0.8700 . ?
O25 H25B 0.8700 7_565 ?
O28 H28 0.70(5) . ?
O31 H31A 0.8700 . ?
O31 H31B 0.8699 . ?
C1 C15 1.377(6) . ?
C1 C18 1.386(6) . ?
C2 H2 0.9500 . ?
C2 C9 1.378(7) . ?
C2 C18 1.391(6) . ?
C4 C6 1.3900 . ?
C4 C14 1.3900 . ?
C6 H6 0.9500 . ?
C6 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C14 1.3900 . ?
C14 H14 0.9500 . ?
C5 H5 0.9500 . ?
C5 C17 1.390(7) . ?
C5 C21 1.302(9) . ?
C9 H9 0.9500 . ?
C9 C19 1.362(8) . ?
C11 H11 0.9500 . ?
C11 C16 1.416(8) . ?
C11 C23 1.374(8) . ?
C15 H15 0.9500 . ?
C15 C19 1.383(7) . ?
C16 C17 1.331(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C22 1.3900 . ?
C20 C7 1.3900 . ?
C22 H22 0.9500 . ?
C22 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C7 1.3900 . ?
C7 H7 0.9500 . ?
C21 H21 0.9500 . ?
C21 C23 1.400(10) . ?
C23 H23 0.9500 . ?
S2 O7 1.482(10) . ?
S2 O15 1.491(10) . ?
S2 O27 1.513(12) . ?
S2 O29 1.454(10) . ?

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
V5 V1 V1 154.460(16) . 7_565 ?
O1 V1 V1 41.49(7) . 7_565 ?
O1 V1 V5 128.46(8) . . ?
O1 V1 O4 82.54(10) . . ?
O1 V1 O8 79.05(11) . . ?
O4 V1 V1 42.24(7) . 7_565 ?
O4 V1 V5 129.42(8) . . ?
O4 V1 O8 78.55(11) . . ?
O6 V1 V1 136.16(7) . 7_565 ?
O6 V1 V5 39.68(7) . . ?
O6 V1 O1 95.31(10) . . ?
O6 V1 O4 159.60(12) . . ?
O6 V1 O8 81.12(9) . . ?
O6 V1 O30 79.16(10) . . ?
O8 V1 V1 82.76(6) . 7_565 ?
O8 V1 V5 71.73(6) . . ?
O30 V1 V1 136.84(7) . 7_565 ?
O30 V1 V5 40.18(7) . . ?
O30 V1 O1 158.59(12) . . ?
O30 V1 O4 95.45(10) . . ?
O30 V1 O8 79.66(9) . . ?
O32 V1 V1 94.77(10) . 7_565 ?
O32 V1 V5 110.76(10) . . ?
O32 V1 O1 100.13(13) . . ?
O32 V1 O4 98.59(13) . . ?
O32 V1 O6 101.76(12) . . ?
O32 V1 O8 177.09(12) . . ?
O32 V1 O30 101.24(12) . . ?
O3 V2 V5 109.43(12) . . ?
O3 V2 O16 105.57(14) . . ?
O3 V2 O18 104.32(14) . . ?
O3 V2 O21 104.76(14) . . ?
O3 V2 O30 106.59(14) . . ?
O16 V2 V5 124.57(8) . . ?
O16 V2 O18 91.12(10) . . ?
O16 V2 O21 84.24(12) . . ?
O18 V2 V5 39.49(7) . . ?
O18 V2 O21 150.73(11) . . ?
O21 V2 V5 124.58(8) . . ?
O30 V2 V5 39.75(7) . . ?
O30 V2 O16 147.78(11) . . ?
O30 V2 O18 79.22(10) . . ?
O30 V2 O21 89.43(11) . . ?
O10 V3 V7 128.39(8) 7_565 . ?
O10 V3 V7 128.39(8) . . ?
O10 V3 O10 89.49(16) . 7_565 ?
O23 V3 V7 102.87(16) . . ?
O23 V3 O10 101.41(14) . 7_565 ?
O23 V3 O10 101.41(14) . . ?
O23 V3 O28 99.93(15) . . ?
O23 V3 O28 99.93(15) . 7_565 ?
O28 V3 V7 38.97(8) 7_565 . ?
O28 V3 V7 38.97(8) . . ?
O28 V3 O10 92.31(11) 7_565 7_565 ?
O28 V3 O10 92.31(11) . . ?
O28 V3 O10 157.78(11) 7_565 . ?
O28 V3 O10 157.78(11) . 7_565 ?
O28 V3 O28 77.94(16) . 7_565 ?
O2 V4 V5 113.26(11) . . ?
O2 V4 O12 105.29(13) . . ?
O2 V4 O18 106.27(13) . . ?
O2 V4 O20 108.72(12) . . ?
O2 V4 O22 105.31(13) . . ?
O12 V4 V5 122.53(8) . . ?
O18 V4 V5 39.50(7) . . ?
O18 V4 O12 148.37(10) . . ?
O18 V4 O22 88.29(10) . . ?
O20 V4 V5 39.28(8) . . ?
O20 V4 O12 89.24(11) . . ?
O20 V4 O18 78.78(10) . . ?
O20 V4 O22 145.75(10) . . ?
O22 V4 V5 120.88(7) . . ?
O22 V4 O12 85.45(10) . . ?
V1 V5 V2 75.52(2) . . ?
V1 V5 V4 119.14(2) . . ?
V1 V5 V6 76.19(2) . . ?
V4 V5 V2 78.52(2) . . ?
V6 V5 V2 128.14(3) . . ?
V6 V5 V4 78.66(2) . . ?
O5 V5 V1 122.86(12) . . ?
O5 V5 V2 115.43(12) . . ?
O5 V5 V4 117.99(12) . . ?
O5 V5 V6 116.42(11) . . ?
O5 V5 O6 110.33(13) . . ?
O5 V5 O18 109.93(13) . . ?
O5 V5 O20 110.50(14) . . ?
O5 V5 O30 108.82(14) . . ?
O6 V5 V1 41.97(7) . . ?
O6 V5 V2 115.99(8) . . ?
O6 V5 V4 115.56(8) . . ?
O6 V5 V6 41.56(7) . . ?
O6 V5 O18 139.74(11) . . ?
O6 V5 O30 83.33(11) . . ?
O18 V5 V1 111.19(8) . . ?
O18 V5 V2 41.74(8) . . ?
O18 V5 V4 41.78(8) . . ?
O18 V5 V6 117.01(8) . . ?
O18 V5 O30 83.01(11) . . ?
O20 V5 V1 111.98(7) . . ?
O20 V5 V2 116.89(8) . . ?
O20 V5 V4 41.70(7) . . ?
O20 V5 V6 42.06(7) . . ?
O20 V5 O6 83.57(11) . . ?
O20 V5 O18 83.49(11) . . ?
O20 V5 O30 140.67(10) . . ?
O30 V5 V1 42.11(7) . . ?
O30 V5 V2 41.28(7) . . ?
O30 V5 V4 115.66(8) . . ?
O30 V5 V6 116.95(8) . . ?
O6 V6 V5 39.33(7) . . ?
O6 V6 O9 87.99(11) . . ?
O6 V6 O20 78.65(10) . . ?
O6 V6 O24 144.35(10) . . ?
O9 V6 V5 123.26(8) . . ?
O19 V6 V5 111.04(11) . . ?
O19 V6 O6 108.40(13) . . ?
O19 V6 O9 103.58(14) . . ?
O19 V6 O20 105.88(13) . . ?
O19 V6 O24 107.23(14) . . ?
O20 V6 V5 39.35(8) . . ?
O20 V6 O9 150.19(11) . . ?
O24 V6 V5 123.13(8) . . ?
O24 V6 O9 84.79(12) . . ?
O24 V6 O20 90.71(11) . . ?
O11 V7 V3 102.36(16) . . ?
O11 V7 O14 174.42(18) . . ?
O11 V7 O26 99.86(14) . . ?
O11 V7 O26 99.85(14) . 7_565 ?
O11 V7 O28 99.56(15) . 7_565 ?
O11 V7 O28 99.56(15) . . ?
O14 V7 V3 83.22(8) . . ?
O26 V7 V3 129.74(7) 7_565 . ?
O26 V7 V3 129.74(7) . . ?
O26 V7 O14 76.25(10) . . ?
O26 V7 O14 76.26(10) 7_565 . ?
O26 V7 O26 89.07(15) . 7_565 ?
O28 V7 V3 38.88(8) . . ?
O28 V7 V3 38.88(8) 7_565 . ?
O28 V7 O14 84.76(10) . . ?
O28 V7 O14 84.76(10) 7_565 . ?
O28 V7 O26 93.31(11) 7_565 7_565 ?
O28 V7 O26 159.73(11) . 7_565 ?
O28 V7 O26 93.31(11) . . ?
O28 V7 O26 159.73(11) 7_565 . ?
O28 V7 O28 77.75(16) . 7_565 ?
O8 S1 O8 109.5(2) . 7_565 ?
O14 S1 O8 109.41(13) . 7_565 ?
O14 S1 O8 109.41(13) . . ?
O14 S1 O17 109.0(2) . . ?
O17 S1 O8 109.73(13) . . ?
O17 S1 O8 109.73(13) . 7_565 ?
O4 P1 C4 106.0(2) . . ?
O21 P1 O4 111.46(12) . . ?
O21 P1 O4 111.46(12) 7_565 . ?
O21 P1 O21 108.9(3) 7_565 . ?
O21 P1 C4 109.48(15) 7_565 . ?
O21 P1 C4 109.48(15) . . ?
O10 P2 Mg2 59.18(11) . . ?
O10 P2 O12 111.52(15) . . ?
O10 P2 O24 108.84(15) . . ?
O10 P2 C1 105.69(18) . . ?
O12 P2 Mg2 129.58(11) . . ?
O12 P2 C1 109.75(17) . . ?
O24 P2 Mg2 49.71(11) . . ?
O24 P2 O12 113.85(15) . . ?
O24 P2 C1 106.78(17) . . ?
C1 P2 Mg2 120.56(15) . . ?
O1 P3 Mg2 113.23(13) . . ?
O1 P3 C20 105.4(2) . . ?
O9 P3 Mg2 56.23(12) . . ?
O9 P3 Mg2 56.23(12) 7_565 . ?
O9 P3 O1 110.46(12) . . ?
O9 P3 O1 110.46(12) 7_565 . ?
O9 P3 O9 110.0(2) 7_565 . ?
O9 P3 C20 116.5(3) 7_565 . ?
O9 P3 C20 103.7(3) . . ?
C20 P3 Mg2 140.67(19) . . ?
O16 P4 Mg1 51.98(11) . . ?
O16 P4 O22 113.05(14) . . ?
O16 P4 C16 107.52(19) . . ?
O22 P4 Mg1 128.32(11) . . ?
O22 P4 C16 108.25(18) . . ?
O26 P4 Mg1 57.48(11) . . ?
O26 P4 O16 109.29(15) . . ?
O26 P4 O22 112.60(15) . . ?
O26 P4 C16 105.75(18) . . ?
C16 P4 Mg1 123.40(16) . . ?
P4 Mg1 P4 117.49(7) . 7_565 ?
O14 Mg1 P4 70.22(5) . 7_565 ?
O14 Mg1 P4 70.22(5) . . ?
O14 Mg1 O16 81.27(7) . . ?
O14 Mg1 O16 81.27(7) . 7_565 ?
O14 Mg1 O21 91.05(11) . . ?
O14 Mg1 O21 91.05(11) . 7_565 ?
O14 Mg1 O25 148.9(3) . . ?
O14 Mg1 O26 66.12(10) . . ?
O14 Mg1 O26 66.12(10) . 7_565 ?
O14 Mg1 O31 174.4(5) . . ?
O16 Mg1 P4 28.29(6) 7_565 7_565 ?
O16 Mg1 P4 28.29(6) . . ?
O16 Mg1 P4 143.91(10) . 7_565 ?
O16 Mg1 P4 143.91(10) 7_565 . ?
O16 Mg1 O16 161.98(14) . 7_565 ?
O16 Mg1 O21 61.00(8) . . ?
O16 Mg1 O21 61.00(8) 7_565 7_565 ?
O16 Mg1 O21 114.96(10) 7_565 . ?
O16 Mg1 O21 114.96(10) . 7_565 ?
O16 Mg1 O26 118.87(11) 7_565 . ?
O16 Mg1 O26 118.87(11) . 7_565 ?
O16 Mg1 O26 56.78(8) 7_565 7_565 ?
O16 Mg1 O26 56.78(8) . . ?
O21 Mg1 P4 138.41(8) . 7_565 ?
O21 Mg1 P4 87.88(6) 7_565 7_565 ?
O21 Mg1 P4 87.88(6) . . ?
O21 Mg1 P4 138.41(8) 7_565 . ?
O21 Mg1 O21 54.65(12) 7_565 . ?
O21 Mg1 O26 115.78(8) 7_565 7_565 ?
O21 Mg1 O26 156.05(11) 7_565 . ?
O21 Mg1 O26 156.05(11) . 7_565 ?
O21 Mg1 O26 115.78(8) . . ?
O25 Mg1 P4 94.97(14) . 7_565 ?
O25 Mg1 P4 94.97(14) . . ?
O25 Mg1 O16 98.62(7) . . ?
O25 Mg1 O16 98.62(7) . 7_565 ?
O25 Mg1 O21 116.3(2) . 7_565 ?
O25 Mg1 O21 116.3(2) . . ?
O25 Mg1 O26 87.6(2) . 7_565 ?
O25 Mg1 O26 87.6(2) . . ?
O26 Mg1 P4 28.56(6) . . ?
O26 Mg1 P4 90.79(8) . 7_565 ?
O26 Mg1 P4 28.56(6) 7_565 7_565 ?
O26 Mg1 P4 90.79(8) 7_565 . ?
O26 Mg1 O26 62.90(12) . 7_565 ?
O31 Mg1 P4 112.0(2) . . ?
O31 Mg1 O16 98.47(8) . . ?
O31 Mg1 O21 84.0(5) . . ?
O31 Mg1 O26 118.4(4) . . ?
P2 Mg2 P2 118.15(9) . 7_565 ?
P2 Mg2 P3 113.89(5) 7_565 . ?
P2 Mg2 P3 113.89(5) . . ?
O9 Mg2 P2 141.13(9) 7_565 . ?
O9 Mg2 P2 89.30(6) . . ?
O9 Mg2 P2 89.31(6) 7_565 7_565 ?
O9 Mg2 P2 141.13(9) . 7_565 ?
O9 Mg2 P3 27.89(6) 7_565 . ?
O9 Mg2 P3 27.89(6) . . ?
O9 Mg2 O9 54.89(12) . 7_565 ?
O9 Mg2 O10 159.30(13) . 7_565 ?
O9 Mg2 O10 159.30(13) 7_565 . ?
O9 Mg2 O10 117.38(9) . . ?
O9 Mg2 O10 117.38(9) 7_565 7_565 ?
O10 Mg2 P2 90.48(9) 7_565 . ?
O10 Mg2 P2 90.48(9) . 7_565 ?
O10 Mg2 P2 28.73(6) . . ?
O10 Mg2 P2 28.73(6) 7_565 7_565 ?
O10 Mg2 P3 138.79(8) 7_565 . ?
O10 Mg2 P3 138.79(8) . . ?
O10 Mg2 O10 62.12(13) . 7_565 ?
O13 Mg2 P2 94.75(19) . 7_565 ?
O13 Mg2 P2 94.75(18) . . ?
O13 Mg2 P3 118.7(4) . . ?
O13 Mg2 O9 110.8(3) . 7_565 ?
O13 Mg2 O9 110.8(3) . . ?
O13 Mg2 O10 89.9(3) . . ?
O13 Mg2 O10 89.9(3) . 7_565 ?
O13 Mg2 O17 152.9(4) . . ?
O13 Mg2 O24 97.14(8) . 7_565 ?
O13 Mg2 O24 97.14(8) . . ?
O17 Mg2 P2 72.24(6) . . ?
O17 Mg2 P2 72.24(6) . 7_565 ?
O17 Mg2 P3 88.40(12) . . ?
O17 Mg2 O9 93.16(12) . 7_565 ?
O17 Mg2 O9 93.16(12) . . ?
O17 Mg2 O10 67.14(11) . . ?
O17 Mg2 O10 67.14(11) . 7_565 ?
O17 Mg2 O24 82.56(8) . . ?
O17 Mg2 O24 82.56(8) . 7_565 ?
O24 Mg2 P2 145.01(12) . 7_565 ?
O24 Mg2 P2 145.01(12) 7_565 . ?
O24 Mg2 P2 28.16(6) . . ?
O24 Mg2 P2 28.16(6) 7_565 7_565 ?
O24 Mg2 P3 88.64(8) . . ?
O24 Mg2 P3 88.65(8) 7_565 . ?
O24 Mg2 O9 62.13(9) . . ?
O24 Mg2 O9 62.13(9) 7_565 7_565 ?
O24 Mg2 O9 116.51(12) 7_565 . ?
O24 Mg2 O9 116.51(12) . 7_565 ?
O24 Mg2 O10 56.87(9) 7_565 7_565 ?
O24 Mg2 O10 118.46(12) . 7_565 ?
O24 Mg2 O10 56.87(9) . . ?
O24 Mg2 O10 118.46(12) 7_565 . ?
O24 Mg2 O24 164.95(16) 7_565 . ?
V1 O1 V1 97.03(14) . 7_565 ?
P3 O1 V1 131.44(7) . 7_565 ?
P3 O1 V1 131.44(7) . . ?
V1 O4 V1 95.53(13) . 7_565 ?
P1 O4 V1 131.83(7) . . ?
P1 O4 V1 131.83(7) . 7_565 ?
V5 O6 V1 98.35(11) . . ?
V5 O6 V6 99.11(11) . . ?
V6 O6 V1 132.58(13) . . ?
S1 O8 V1 132.42(14) . . ?
V6 O9 Mg2 101.54(12) . . ?
P3 O9 V6 145.19(17) . . ?
P3 O9 Mg2 95.89(14) . . ?
V3 O10 Mg2 94.16(10) . . ?
P2 O10 V3 139.64(16) . . ?
P2 O10 Mg2 92.09(13) . . ?
P2 O12 V4 139.72(16) . . ?
S1 O14 V7 133.9(2) . . ?
S1 O14 Mg1 134.3(2) . . ?
Mg1 O14 V7 91.77(13) . . ?
V2 O16 Mg1 109.08(11) . . ?
P4 O16 V2 137.81(15) . . ?
P4 O16 Mg1 99.73(14) . . ?
S1 O17 Mg2 135.8(2) . . ?
V2 O18 V4 139.79(13) . . ?
V5 O18 V2 98.77(11) . . ?
V5 O18 V4 98.72(11) . . ?
V4 O20 V6 139.50(13) . . ?
V5 O20 V4 99.01(11) . . ?
V5 O20 V6 98.59(11) . . ?
V2 O21 Mg1 103.23(12) . . ?
P1 O21 V2 143.71(17) . . ?
P1 O21 Mg1 97.07(16) . . ?
P4 O22 V4 141.33(16) . . ?
V6 O24 Mg2 109.20(12) . . ?
P2 O24 V6 138.47(16) . . ?
P2 O24 Mg2 102.13(15) . . ?
Mg1 O25 H25A 85.8(3) . 7_565 ?
Mg1 O25 H25A 85.8 . . ?
Mg1 O25 H25B 157.80(8) . 7_565 ?
Mg1 O25 H25B 157.8 . . ?
H25A O25 H25A 24.8 . 7_565 ?
H25A O25 H25B 104.5 . . ?
H25A O25 H25B 95.4 . 7_565 ?
H25A O25 H25B 104.5 7_565 7_565 ?
H25B O25 H25A 95.4 . 7_565 ?
H25B O25 H25B 42.5 . 7_565 ?
V7 O26 Mg1 94.12(10) . . ?
P4 O26 V7 136.08(16) . . ?
P4 O26 Mg1 93.96(13) . . ?
V3 O28 V7 102.15(13) . . ?
V3 O28 H28 120(4) . . ?
V7 O28 H28 117(4) . . ?
V2 O30 V1 131.26(13) . . ?
V5 O30 V1 97.71(11) . . ?
V5 O30 V2 98.98(11) . . ?
Mg1 O31 H25A 87.3(19) . 7_565 ?
Mg1 O31 H31A 143.4 . . ?
Mg1 O31 H31B 112.1 . . ?
H31A O31 H31B 104.5 . . ?
C15 C1 P2 122.7(3) . . ?
C15 C1 C18 116.9(4) . . ?
C18 C1 P2 120.0(3) . . ?
C9 C2 H2 120.4 . . ?
C9 C2 C18 119.2(4) . . ?
C18 C2 H2 120.4 . . ?
C6 C4 P1 121.9(3) . . ?
C6 C4 C14 120.0 . . ?
C14 C4 P1 117.1(3) . . ?
C4 C6 H6 120.0 . . ?
C4 C6 C8 120.0 . . ?
C8 C6 H6 120.0 . . ?
C6 C8 H8 120.0 . . ?
C10 C8 C6 120.0 . . ?
C10 C8 H8 120.0 . . ?
C8 C10 H10 120.0 . . ?
C8 C10 C12 120.0 . . ?
C12 C10 H10 120.0 . . ?
C10 C12 H12 120.0 . . ?
C14 C12 C10 120.0 . . ?
C14 C12 H12 120.0 . . ?
C4 C14 H14 120.0 . . ?
C12 C14 C4 120.0 . . ?
C12 C14 H14 120.0 . . ?
C17 C5 H5 119.6 . . ?
C21 C5 H5 119.6 . . ?
C21 C5 C17 120.8(6) . . ?
C2 C9 H9 120.0 . . ?
C19 C9 C2 119.9(4) . . ?
C19 C9 H9 120.0 . . ?
C16 C11 H11 119.9 . . ?
C23 C11 H11 119.9 . . ?
C23 C11 C16 120.1(6) . . ?
C1 C15 H15 119.0 . . ?
C1 C15 C19 122.0(5) . . ?
C19 C15 H15 119.0 . . ?
C11 C16 P4 118.9(4) . . ?
C17 C16 P4 123.1(4) . . ?
C17 C16 C11 117.9(5) . . ?
C5 C17 H17 119.1 . . ?
C16 C17 C5 121.7(6) . . ?
C16 C17 H17 119.1 . . ?
C1 C18 C2 121.9(4) . . ?
C1 C18 H18 119.1 . . ?
C2 C18 H18 119.1 . . ?
C9 C19 C15 120.1(5) . . ?
C9 C19 H19 120.0 . . ?
C15 C19 H19 120.0 . . ?
C22 C20 P3 119.5(4) . . ?
C22 C20 C7 120.0 . . ?
C7 C20 P3 120.2(4) . . ?
C20 C22 H22 120.0 . . ?
C24 C22 C20 120.0 . . ?
C24 C22 H22 120.0 . . ?
C22 C24 H24 120.0 . . ?
C22 C24 C3 120.0 . . ?
C3 C24 H24 120.0 . . ?
C24 C3 H3 120.0 . . ?
C13 C3 C24 120.0 . . ?
C13 C3 H3 120.0 . . ?
C3 C13 H13 120.0 . . ?
C3 C13 C7 120.0 . . ?
C7 C13 H13 120.0 . . ?
C20 C7 H7 120.0 . . ?
C13 C7 C20 120.0 . . ?
C13 C7 H7 120.0 . . ?
C5 C21 H21 119.6 . . ?
C5 C21 C23 120.8(6) . . ?
C23 C21 H21 119.6 . . ?
C11 C23 C21 118.6(7) . . ?
C11 C23 H23 120.7 . . ?
C21 C23 H23 120.7 . . ?
O7 S2 O15 122.7(9) . . ?
O7 S2 O27 103.6(10) . . ?
O15 S2 O27 96.9(10) . . ?
O29 S2 O7 109.6(9) . . ?
O29 S2 O15 114.0(8) . . ?
O29 S2 O27 107.5(11) . . ?

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
V1 V5 O6 V6 -135.74(15) . . . . ?
V1 V5 O18 V2 -33.17(11) . . . . ?
V1 V5 O18 V4 110.48(8) . . . . ?
V1 V5 O20 V4 -109.65(8) . . . . ?
V1 V5 O20 V6 33.73(11) . . . . ?
V1 V5 O30 V2 134.04(15) . . . . ?
V2 V5 O6 V1 16.68(12) . . . . ?
V2 V5 O6 V6 -119.06(8) . . . . ?
V2 V5 O18 V4 143.65(15) . . . . ?
V2 V5 O20 V4 -25.24(11) . . . . ?
V2 V5 O20 V6 118.14(8) . . . . ?
V2 V5 O30 V1 -134.04(15) . . . . ?
V4 V5 O6 V1 105.98(8) . . . . ?
V4 V5 O6 V6 -29.76(11) . . . . ?
V4 V5 O18 V2 -143.65(15) . . . . ?
V4 V5 O20 V6 143.38(15) . . . . ?
V4 V5 O30 V1 -105.91(8) . . . . ?
V4 V5 O30 V2 28.13(12) . . . . ?
V6 V5 O6 V1 135.74(15) . . . . ?
V6 V5 O18 V2 -118.03(8) . . . . ?
V6 V5 O18 V4 25.63(12) . . . . ?
V6 V5 O20 V4 -143.38(15) . . . . ?
V6 V5 O30 V1 -15.94(12) . . . . ?
V6 V5 O30 V2 118.10(8) . . . . ?
P1 C4 C6 C8 -168.4(3) . . . . ?
P1 C4 C14 C12 168.9(3) . . . . ?
P2 C1 C15 C19 174.6(5) . . . . ?
P2 C1 C18 C2 -174.1(4) . . . . ?
P3 C20 C22 C24 -174.0(4) . . . . ?
P3 C20 C7 C13 174.0(4) . . . . ?
P4 C16 C17 C5 -179.7(5) . . . . ?
Mg1 P4 O16 V2 -133.1(3) . . . . ?
Mg1 P4 O22 V4 76.2(3) . . . . ?
Mg1 P4 O26 V7 100.1(2) . . . . ?
Mg1 P4 C16 C11 25.1(6) . . . . ?
Mg1 P4 C16 C17 -154.6(5) . . . . ?
Mg2 P2 O10 V3 -98.9(3) . . . . ?
Mg2 P2 O12 V4 -67.2(3) . . . . ?
Mg2 P2 O24 V6 138.6(3) . . . . ?
Mg2 P2 C1 C15 -156.9(4) . . . . ?
Mg2 P2 C1 C18 15.0(5) . . . . ?
Mg2 P3 O1 V1 87.9(2) . . . . ?
Mg2 P3 O1 V1 -87.9(2) . . . 7_565 ?
Mg2 P3 O9 V6 -120.0(4) . . . . ?
Mg2 P3 C20 C22 -72.3(5) . . . . ?
Mg2 P3 C20 C7 113.7(4) . . . . ?
O1 P3 O9 V6 -15.2(4) . . . . ?
O1 P3 O9 Mg2 104.89(15) . . . . ?
O1 P3 C20 C22 96.6(3) . . . . ?
O1 P3 C20 C7 -77.4(4) . . . . ?
O4 P1 O21 V2 14.9(4) . . . . ?
O4 P1 O21 Mg1 -109.08(15) . . . . ?
O4 P1 C4 C6 5.1(5) . . . . ?
O4 P1 C4 C14 -163.6(4) . . . . ?
O5 V5 O6 V1 -116.96(15) . . . . ?
O5 V5 O6 V6 107.30(15) . . . . ?
O5 V5 O18 V2 106.25(15) . . . . ?
O5 V5 O18 V4 -110.10(15) . . . . ?
O5 V5 O20 V4 109.49(14) . . . . ?
O5 V5 O20 V6 -107.13(14) . . . . ?
O5 V5 O30 V1 118.54(14) . . . . ?
O5 V5 O30 V2 -107.42(14) . . . . ?
O6 V5 O18 V2 -72.27(19) . . . . ?
O6 V5 O18 V4 71.38(18) . . . . ?
O6 V5 O20 V4 -141.18(11) . . . . ?
O6 V5 O20 V6 2.20(10) . . . . ?
O6 V5 O30 V1 9.29(10) . . . . ?
O6 V5 O30 V2 143.33(12) . . . . ?
O8 S1 O8 V1 -3.5(3) 7_565 . . . ?
O8 S1 O14 V7 119.99(12) 7_565 . . . ?
O8 S1 O14 V7 -119.99(12) . . . . ?
O8 S1 O14 Mg1 60.01(12) . . . . ?
O8 S1 O14 Mg1 -60.01(12) 7_565 . . . ?
O8 S1 O17 Mg2 -60.21(12) . . . . ?
O8 S1 O17 Mg2 60.21(12) 7_565 . . . ?
O9 P3 O1 V1 -148.9(2) . . . 7_565 ?
O9 P3 O1 V1 -27.0(3) 7_565 . . 7_565 ?
O9 P3 O1 V1 148.9(2) 7_565 . . . ?
O9 P3 O1 V1 27.0(3) . . . . ?
O9 P3 O9 V6 -137.3(2) 7_565 . . . ?
O9 P3 O9 Mg2 -17.3(2) 7_565 . . . ?
O9 P3 C20 C22 -140.5(3) 7_565 . . . ?
O9 P3 C20 C22 -19.5(4) . . . . ?
O9 P3 C20 C7 45.5(4) 7_565 . . . ?
O9 P3 C20 C7 166.5(3) . . . . ?
O10 P2 O12 V4 -134.3(2) . . . . ?
O10 P2 O24 V6 141.1(2) . . . . ?
O10 P2 O24 Mg2 2.49(17) . . . . ?
O10 P2 C1 C15 -93.8(5) . . . . ?
O10 P2 C1 C18 78.1(4) . . . . ?
O12 P2 O10 V3 25.3(3) . . . . ?
O12 P2 O10 Mg2 124.22(13) . . . . ?
O12 P2 O24 V6 16.0(3) . . . . ?
O12 P2 O24 Mg2 -122.58(14) . . . . ?
O12 P2 C1 C15 26.6(5) . . . . ?
O12 P2 C1 C18 -161.6(4) . . . . ?
O14 S1 O8 V1 -123.5(2) . . . . ?
O14 S1 O17 Mg2 180.000(0) . . . . ?
O16 P4 O22 V4 17.3(3) . . . . ?
O16 P4 O26 V7 104.5(2) . . . . ?
O16 P4 O26 Mg1 4.43(15) . . . . ?
O16 P4 C16 C11 80.7(5) . . . . ?
O16 P4 C16 C17 -99.0(5) . . . . ?
O17 S1 O8 V1 117.0(2) . . . . ?
O17 S1 O14 V7 0.000(0) . . . . ?
O17 S1 O14 Mg1 180.000(0) . . . . ?
O18 V5 O6 V1 61.55(19) . . . . ?
O18 V5 O6 V6 -74.18(18) . . . . ?
O18 V5 O20 V4 0.61(10) . . . . ?
O18 V5 O20 V6 143.99(11) . . . . ?
O18 V5 O30 V1 -132.74(12) . . . . ?
O18 V5 O30 V2 1.30(10) . . . . ?
O20 V5 O6 V1 133.51(11) . . . . ?
O20 V5 O6 V6 -2.22(10) . . . . ?
O20 V5 O18 V2 -144.26(11) . . . . ?
O20 V5 O18 V4 -0.61(10) . . . . ?
O20 V5 O30 V1 -62.01(19) . . . . ?
O20 V5 O30 V2 72.02(19) . . . . ?
O21 P1 O4 V1 22.6(3) 7_565 . . 7_565 ?
O21 P1 O4 V1 -144.5(2) 7_565 . . . ?
O21 P1 O4 V1 -22.6(3) . . . . ?
O21 P1 O4 V1 144.5(2) . . . 7_565 ?
O21 P1 O21 V2 138.2(2) 7_565 . . . ?
O21 P1 O21 Mg1 14.3(2) 7_565 . . . ?
O21 P1 C4 C6 -115.2(5) 7_565 . . . ?
O21 P1 C4 C6 125.5(5) . . . . ?
O21 P1 C4 C14 -43.2(4) . . . . ?
O21 P1 C4 C14 76.1(4) 7_565 . . . ?
O22 P4 O16 V2 -11.6(3) . . . . ?
O22 P4 O16 Mg1 121.51(13) . . . . ?
O22 P4 O26 V7 -22.0(3) . . . . ?
O22 P4 O26 Mg1 -122.08(13) . . . . ?
O22 P4 C16 C11 -156.8(5) . . . . ?
O22 P4 C16 C17 23.4(6) . . . . ?
O24 P2 O10 V3 -101.1(3) . . . . ?
O24 P2 O10 Mg2 -2.21(15) . . . . ?
O24 P2 O12 V4 -10.7(3) . . . . ?
O24 P2 C1 C15 150.4(5) . . . . ?
O24 P2 C1 C18 -37.7(4) . . . . ?
O26 P4 O16 V2 -137.8(2) . . . . ?
O26 P4 O16 Mg1 -4.74(16) . . . . ?
O26 P4 O22 V4 141.7(2) . . . . ?
O26 P4 C16 C11 -36.0(6) . . . . ?
O26 P4 C16 C17 144.3(5) . . . . ?
O30 V5 O6 V1 -9.32(10) . . . . ?
O30 V5 O6 V6 -145.05(11) . . . . ?
O30 V5 O18 V2 -1.28(10) . . . . ?
O30 V5 O18 V4 142.37(11) . . . . ?
O30 V5 O20 V4 -69.96(19) . . . . ?
O30 V5 O20 V6 73.42(19) . . . . ?
C1 P2 O10 V3 144.5(3) . . . . ?
C1 P2 O10 Mg2 -116.58(16) . . . . ?
C1 P2 O12 V4 108.9(3) . . . . ?
C1 P2 O24 V6 -105.3(3) . . . . ?
C1 P2 O24 Mg2 116.15(17) . . . . ?
C1 C15 C19 C9 -2.6(11) . . . . ?
C2 C9 C19 C15 1.8(11) . . . . ?
C4 P1 O4 V1 -96.5(2) . . . 7_565 ?
C4 P1 O4 V1 96.5(2) . . . . ?
C4 P1 O21 V2 -102.1(4) . . . . ?
C4 P1 O21 Mg1 133.95(17) . . . . ?
C4 C6 C8 C10 0.0 . . . . ?
C6 C4 C14 C12 0.0 . . . . ?
C6 C8 C10 C12 0.0 . . . . ?
C8 C10 C12 C14 0.0 . . . . ?
C10 C12 C14 C4 0.0 . . . . ?
C14 C4 C6 C8 0.0 . . . . ?
C5 C21 C23 C11 0.6(14) . . . . ?
C9 C2 C18 C1 1.0(9) . . . . ?
C11 C16 C17 C5 0.6(10) . . . . ?
C15 C1 C18 C2 -1.7(8) . . . . ?
C16 P4 O16 V2 107.9(3) . . . . ?
C16 P4 O16 Mg1 -119.07(18) . . . . ?
C16 P4 O22 V4 -101.7(3) . . . . ?
C16 P4 O26 V7 -140.0(3) . . . . ?
C16 P4 O26 Mg1 119.90(18) . . . . ?
C16 C11 C23 C21 -2.4(13) . . . . ?
C17 C5 C21 C23 1.8(13) . . . . ?
C18 C1 C15 C19 2.5(9) . . . . ?
C18 C2 C9 C19 -1.0(10) . . . . ?
C20 P3 O1 V1 99.7(4) . . . 7_565 ?
C20 P3 O1 V1 -84.5(4) . . . . ?
C20 P3 O9 V6 97.3(4) . . . . ?
C20 P3 O9 Mg2 -142.6(2) . . . . ?
C20 C22 C24 C3 0.0 . . . . ?
C22 C20 C7 C13 0.0 . . . . ?
C22 C24 C3 C13 0.0 . . . . ?
C24 C3 C13 C7 0.0 . . . . ?
C3 C13 C7 C20 0.0 . . . . ?
C7 C20 C22 C24 0.0 . . . . ?
C21 C5 C17 C16 -2.4(12) . . . . ?
C23 C11 C16 P4 -177.9(7) . . . . ?
C23 C11 C16 C17 1.8(11) . . . . ?

_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 0.040 0.087 0.261 176.8 34.1 ?
2 -0.040 -0.087 0.739 176.8 36.3 ?
3 0.040 0.413 0.261 176.8 36.4 ?
4 -0.040 0.587 0.739 176.8 34.0 ?
5 0.460 0.587 0.761 176.8 36.6 ?
6 0.460 0.913 0.761 176.8 34.0 ?
7 0.540 0.087 0.239 176.8 36.4 ?
8 0.540 0.413 0.239 176.8 33.9 ?

_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_wyh210920
_database_code_depnum_ccdc_archive 'CCDC 2310866'
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2023-11-28
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H36 Na2 O46 P6 S V12, 1.667(O4 S)'
_chemical_formula_sum            'C36 H36 Na2 O52.67 P6 S2.67 V12'
_chemical_formula_weight         2239.93
_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'
Na Na 0.0362 0.0249 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   18.7492(6)
_cell_length_b                   26.2464(8)
_cell_length_c                   17.6616(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8691.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9762
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    1.503
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4416
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            96833
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_min         2.460
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9638
_reflns_number_total             10998
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         10998
_refine_ls_number_restraints     528
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0736P)²+17.6198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1292
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O1W-H1WA = O1W-H1WB
 0.85 with sigma of 0.02
 O3W-H3WA = O3W-H3WB
 0.85 with sigma of 0.02
 H1WA-H1WB
 1.34 with sigma of 0.04
 H3WA-H3WB
 1.34 with sigma of 0.04
 P1-C1 \\sim P1-C1A
 with sigma of 0.02
 S2-O6 \\sim S2-O8 \\sim S2-O7 \\sim S2-O5
 with sigma of 0.02
 Na1-O1W \\sim Na1-O3W
 with sigma of 0.02
 O8-O6 \\sim O8-O7 \\sim O6-O5 \\sim O8-O5 \\sim O7-O5 \\sim O7-O6
 with sigma of 0.02
 Na1-H1WA \\sim Na1-H1WB
 with sigma of 0.02
 P1-C2A \\sim P1-C6A
 with sigma of 0.02
 P1-C2 \\sim P1-C6
 with sigma of 0.02
 Na1-H3WA \\sim Na1-H3WB
 with sigma of 0.02
 S1-O2 \\sim S1-O3 \\sim S1-O1 \\sim S1-O4
 with sigma of 0.02
 O3-O2 \\sim O4-O3 \\sim O1-O3 \\sim O1-O2 \\sim O4-O1 \\sim O4-O2
 with sigma of 0.02
2. Restrained planarity
 P1, C1, C2, C3, C4, C5, C6
 with sigma of 0.1
 P1, C1A, C2A, C3A, C4A, C5A, C6A
 with sigma of 0.1
3. Rigid bond restraints
 S2, O5, O6, O7, O8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S1, O1, O2, O3, O4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C1 \\sim C1A \\sim C2 \\sim C2A \\sim C3 \\sim C3A \\sim C4 \\sim C4A \\sim C5
\\sim C5A \\sim C6 \\sim C6A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
S1 \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim S2 \\sim O5 \\sim O6 \\sim O7
\\sim O8: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(O3W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O1) \\sim
Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of
0.01
Uanis(O6) \\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O7) \\sim
Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of
0.01
5. Rigid body (RIGU) restrains
 Na2, O4W
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Na1, O3W
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Na2, O2W
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1W, Na1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C5, C3, C2, C6, C4, C1, P1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S1, O1, O2, O3, O4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C5A, C3A, C2A, C6A, C4A, C1A, P1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 P2, C7, C12, C11, C10, C9, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=
 Sof(H5A)=Sof(C6A)=Sof(H6A)=0.5*(1-FVAR(2))
 Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(H6)=0.5*FVAR(2)
 Sof(O3W)=Sof(H3WA)=Sof(H3WB)=0.5*(1-FVAR(3))
 Sof(O1W)=Sof(H1WA)=Sof(H1WB)=0.5*FVAR(3)
 Sof(H4W)=1-FVAR(3)
 Sof(O4W)=0.5*(1-FVAR(4))
 Sof(O2W)=0.5*FVAR(4)
 Sof(H2W)=FVAR(3)
 Fixed Sof: C7(0.5) C12(0.5) H12(0.5) C11(0.5) H11(0.5) C10(0.5) H10(0.5)
 C9(0.5) H9(0.5) C8(0.5) H8(0.5) S1(0.5) O1(0.5) O2(0.5) O3(0.5) O4(0.5)
 S2(0.3333) O5(0.3333) O6(0.3333) O7(0.3333) O8(0.3333)
7.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2W), O27(H27), O3W(H3WA,H3WB), O4W(H4W)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C2A(H2A), C3A(H3A), C4A(H4A),
 C5A(H5A), C6A(H6A), C12(H12), C11(H11), C10(H10), C9(H9), C8(H8), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24)
7.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C1A(C2A,C3A,C4A,C5A,C6A), C7(C12,C11,C10,C9,C8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
V1 V 0.90232(2) 0.30804(2) 0.38025(3) 0.02109(11) Uani 1 1 d . . . . .
V2 V 0.84924(3) 0.40735(2) 0.42313(3) 0.02374(11) Uani 1 1 d . . . . .
V3 V 0.72826(2) 0.41395(2) 0.52569(3) 0.02053(10) Uani 1 1 d . . . . .
V4 V 0.90905(2) 0.36524(2) 0.56184(3) 0.02265(11) Uani 1 1 d . . . . .
V5 V 0.73577(3) 0.36547(2) 0.32972(3) 0.02239(11) Uani 1 1 d . . . . .
V6 V 0.68008(4) 0.250000 0.67891(4) 0.02095(13) Uani 1 2 d S T P A .
V7 V 0.57600(4) 0.250000 0.54524(4) 0.02139(13) Uani 1 2 d S T P A .
P1 P 0.97414(5) 0.250000 0.52687(6) 0.02061(19) Uani 1 2 d DS T P A .
P2 P 0.78423(5) 0.250000 0.27331(5) 0.02052(19) Uani 1 2 d S T P A .
P3 P 0.77774(4) 0.35278(3) 0.68115(4) 0.02038(14) Uani 1 1 d . . . . .
P4 P 0.59730(4) 0.35294(3) 0.44038(4) 0.02290(15) Uani 1 1 d . . . . .
S5 S 0.77041(5) 0.250000 0.49645(5) 0.01943(17) Uani 1 2 d S T P . .
Na1 Na 0.86519(9) 0.250000 0.66955(9) 0.0278(3) Uani 1 2 d DS T P A .
Na2 Na 0.63390(9) 0.250000 0.35839(10) 0.0278(3) Uani 1 2 d S T P A .
O1W O 0.9606(3) 0.250000 0.7600(3) 0.055(2) Uani 0.600(12) 2 d DS T P A 1
H1WA H 0.972235 0.250000 0.806484 0.083 Uiso 0.600(12) 2 d DR U P A 1
H1WB H 1.000095 0.250000 0.736354 0.083 Uiso 0.600(12) 2 d DR U P A 1
O2W O 0.5269(6) 0.250000 0.3035(7) 0.034(3) Uani 0.356(17) 2 d S T P A 1
H2W H 0.500746 0.276320 0.297411 0.051 Uiso 0.356(17) 1 d R U P A 1
O9 O 0.94158(15) 0.250000 0.44605(16) 0.0239(5) Uani 1 2 d S T P A .
O10 O 0.95266(15) 0.29654(10) 0.57084(13) 0.0414(6) Uani 1 1 d . . . . .
O11 O 0.84863(15) 0.250000 0.32947(15) 0.0224(5) Uani 1 2 d S T P A .
O12 O 0.73959(12) 0.29673(8) 0.28445(15) 0.0361(5) Uani 1 1 d . . . . .
O13 O 0.85319(11) 0.34482(8) 0.65076(11) 0.0256(4) Uani 1 1 d . . . . .
O14 O 0.72752(10) 0.37658(7) 0.62299(11) 0.0234(4) Uani 1 1 d . . . . .
O15 O 0.74996(12) 0.30268(7) 0.71250(11) 0.0252(4) Uani 1 1 d . . . . .
O16 O 0.64425(11) 0.34329(8) 0.37116(12) 0.0274(4) Uani 1 1 d . . . . .
O17 O 0.63635(11) 0.37965(8) 0.50510(11) 0.0253(4) Uani 1 1 d . . . . .
O18 O 0.56447(11) 0.30291(8) 0.46571(12) 0.0256(4) Uani 1 1 d . . . . .
O19 O 0.96865(11) 0.31316(8) 0.32372(12) 0.0291(4) Uani 1 1 d . . . . .
O20 O 0.92259(11) 0.36264(8) 0.45275(11) 0.0252(4) Uani 1 1 d . . . . .
O21 O 0.83912(11) 0.36175(7) 0.34292(11) 0.0232(4) Uani 1 1 d . . . . .
O22 O 0.88476(13) 0.45954(9) 0.39402(13) 0.0357(5) Uani 1 1 d . . . . .
O23 O 0.83267(11) 0.41061(7) 0.52743(11) 0.0232(4) Uani 1 1 d . . . . .
O24 O 0.75003(11) 0.41110(7) 0.41719(11) 0.0237(4) Uani 1 1 d . . . . .
O25 O 0.96860(13) 0.40307(9) 0.59342(14) 0.0372(5) Uani 1 1 d . . . . .
O26 O 0.71984(13) 0.40200(8) 0.25944(12) 0.0326(5) Uani 1 1 d . . . . .
O27 O 0.62850(11) 0.29719(7) 0.61148(11) 0.0237(4) Uani 1 1 d . . . . .
H27 H 0.647477 0.323839 0.594041 0.028 Uiso 1 1 d R U . A .
O28 O 0.62680(18) 0.250000 0.74995(17) 0.0314(6) Uani 1 2 d S T P . .
O29 O 0.49909(17) 0.250000 0.58464(18) 0.0340(7) Uani 1 2 d S T P . .
O30 O 0.80748(11) 0.29615(8) 0.46780(12) 0.0275(4) Uani 1 1 d . . . . .
O31 O 0.77219(15) 0.250000 0.57963(16) 0.0236(6) Uani 1 2 d S T P . .
O32 O 0.69591(16) 0.250000 0.47130(16) 0.0270(6) Uani 1 2 d S T P . .
O35 O 0.70795(12) 0.47108(8) 0.54739(12) 0.0285(4) Uani 1 1 d . . . . .
C1 C 1.0680(6) 0.2390(5) 0.5211(8) 0.039(2) Uani 0.155(11) 1 d DG U P A -1
C2 C 1.1056(8) 0.2455(9) 0.4540(10) 0.045(2) Uani 0.155(11) 1 d DG U P A -1
H2 H 1.082112 0.256460 0.410558 0.054 Uiso 0.155(11) 1 calc R U P A -1
C3 C 1.1785(8) 0.2357(10) 0.4518(13) 0.050(3) Uani 0.155(11) 1 d G U P A -1
H3 H 1.203662 0.240095 0.406897 0.060 Uiso 0.155(11) 1 calc R U P A -1
C4 C 1.2136(6) 0.2194(9) 0.5167(14) 0.054(3) Uani 0.155(11) 1 d G U P A -1
H4 H 1.262337 0.212795 0.515198 0.065 Uiso 0.155(11) 1 calc R U P A -1
C5 C 1.1759(8) 0.2128(12) 0.5837(11) 0.050(3) Uani 0.155(11) 1 d G U P A -1
H5 H 1.199462 0.201858 0.627160 0.060 Uiso 0.155(11) 1 calc R U P A -1
C6 C 1.1031(8) 0.2226(10) 0.5859(8) 0.043(3) Uani 0.155(11) 1 d DG U P A -1
H6 H 1.077912 0.218223 0.630823 0.052 Uiso 0.155(11) 1 calc R U P A -1
C1A C 1.0677(2) 0.2563(3) 0.5121(4) 0.0318(18) Uani 0.345(11) 1 d DG U P A -2
C2A C 1.0959(4) 0.2611(4) 0.4396(3) 0.042(2) Uani 0.345(11) 1 d DG U P A -2
H2A H 1.065887 0.260028 0.397722 0.050 Uiso 0.345(11) 1 calc R U P A -2
C3A C 1.1689(4) 0.2676(4) 0.4298(5) 0.051(2) Uani 0.345(11) 1 d G U P A -2
H3A H 1.187734 0.270803 0.381378 0.062 Uiso 0.345(11) 1 calc R U P A -2
C4A C 1.2137(3) 0.2692(4) 0.4925(6) 0.058(2) Uani 0.345(11) 1 d G U P A -2
H4A H 1.262539 0.273516 0.485937 0.069 Uiso 0.345(11) 1 calc R U P A -2
C5A C 1.1855(3) 0.2644(6) 0.5649(5) 0.052(2) Uani 0.345(11) 1 d G U P A -2
H5A H 1.215498 0.265454 0.606840 0.062 Uiso 0.345(11) 1 calc R U P A -2
C6A C 1.1125(3) 0.2579(5) 0.5747(4) 0.045(2) Uani 0.345(11) 1 d DG U P A -2
H6A H 1.093651 0.254680 0.623185 0.054 Uiso 0.345(11) 1 calc R U P A -2
C7 C 0.8219(2) 0.26173(15) 0.18181(19) 0.0267(12) Uani 0.5 1 d G . P A -1
C12 C 0.8597(3) 0.22280(14) 0.1466(3) 0.0506(19) Uani 0.5 1 d G . P A -1
H12 H 0.862273 0.190791 0.169046 0.061 Uiso 0.5 1 calc R U P A -1
C11 C 0.8936(3) 0.2317(2) 0.0779(3) 0.060(2) Uani 0.5 1 d G . P A -1
H11 H 0.918875 0.205643 0.054341 0.072 Uiso 0.5 1 calc R U P A -1
C10 C 0.8898(3) 0.2795(2) 0.0444(2) 0.0596(19) Uani 0.5 1 d G . P A -1
H10 H 0.912449 0.285482 -0.001617 0.072 Uiso 0.5 1 calc R U P A -1
C9 C 0.8520(3) 0.31847(17) 0.0796(3) 0.065(2) Uani 0.5 1 d G . P A -1
H9 H 0.849421 0.350470 0.057129 0.078 Uiso 0.5 1 calc R U P A -1
C8 C 0.8181(3) 0.30957(14) 0.1483(3) 0.0475(18) Uani 0.5 1 d G . P A -1
H8 H 0.792819 0.335619 0.171834 0.057 Uiso 0.5 1 calc R U P A -1
C13 C 0.78358(16) 0.39464(11) 0.76095(17) 0.0273(6) Uani 1 1 d . . . . .
C14 C 0.8014(3) 0.37541(16) 0.8313(2) 0.0590(13) Uani 1 1 d . . . . .
H14 H 0.809344 0.340661 0.837280 0.071 Uiso 1 1 calc R U . . .
C15 C 0.8076(4) 0.40786(19) 0.8930(3) 0.0769(18) Uani 1 1 d . . . . .
H15 H 0.820067 0.394715 0.940050 0.092 Uiso 1 1 calc R U . . .
C16 C 0.7954(3) 0.45891(17) 0.8853(3) 0.0614(12) Uani 1 1 d . . . . .
H16 H 0.799558 0.480376 0.926939 0.074 Uiso 1 1 calc R U . . .
C17 C 0.7774(3) 0.47822(15) 0.8165(3) 0.0537(11) Uani 1 1 d . . . . .
H17 H 0.768808 0.512942 0.811318 0.064 Uiso 1 1 calc R U . . .
C18 C 0.7716(2) 0.44641(12) 0.7540(2) 0.0397(8) Uani 1 1 d . . . . .
H18 H 0.759524 0.460025 0.707080 0.048 Uiso 1 1 calc R U . . .
C19 C 0.52399(16) 0.39221(11) 0.40928(17) 0.0271(6) Uani 1 1 d . . . . .
C20 C 0.4918(2) 0.42745(16) 0.4566(2) 0.0474(9) Uani 1 1 d . . . . .
H20 H 0.511129 0.433739 0.504130 0.057 Uiso 1 1 calc R U . . .
C21 C 0.4312(2) 0.45344(17) 0.4339(3) 0.0542(11) Uani 1 1 d . . . . .
H21 H 0.410095 0.477034 0.466206 0.065 Uiso 1 1 calc R U . . .
C22 C 0.4021(2) 0.44431(16) 0.3633(2) 0.0477(9) Uani 1 1 d . . . . .
H22 H 0.361242 0.461674 0.348187 0.057 Uiso 1 1 calc R U . . .
C23 C 0.4334(2) 0.40952(14) 0.3153(2) 0.0418(8) Uani 1 1 d . . . . .
H23 H 0.414293 0.403685 0.267543 0.050 Uiso 1 1 calc R U . . .
C24 C 0.4937(2) 0.38326(13) 0.3388(2) 0.0375(7) Uani 1 1 d . . . . .
H24 H 0.514131 0.359240 0.306715 0.045 Uiso 1 1 calc R U . . .
S1 S 0.8851(3) 0.56776(18) 0.5879(3) 0.1185(13) Uani 0.5 1 d D U P . .
O1 O 0.9295(6) 0.5472(4) 0.5265(6) 0.149(3) Uani 0.5 1 d D U P . .
O2 O 0.8072(5) 0.5675(4) 0.5817(5) 0.124(2) Uani 0.5 1 d D U P . .
O3 O 0.8948(8) 0.5231(5) 0.6469(7) 0.179(4) Uani 0.5 1 d D U P . .
O4 O 0.9115(5) 0.6123(4) 0.6219(6) 0.125(3) Uani 0.5 1 d D U P . .
S2 S 0.4587(2) 0.58590(16) 0.2665(3) 0.0718(10) Uani 0.3333 1 d D U P . .
O5 O 0.4279(4) 0.5795(3) 0.3414(4) 0.0461(14) Uani 0.3333 1 d D U P . .
O6 O 0.5350(5) 0.5917(4) 0.2724(5) 0.073(2) Uani 0.3333 1 d D U P . .
O7 O 0.4380(5) 0.5425(3) 0.2165(5) 0.0631(19) Uani 0.3333 1 d D U P . .
O8 O 0.4220(5) 0.6319(3) 0.2314(6) 0.068(2) Uani 0.3333 1 d D U P . .
O3W O 0.8954(10) 0.250000 0.7969(7) 0.119(8) Uani 0.400(12) 2 d DS TU P A 2
H3WA H 0.936848 0.250000 0.816341 0.178 Uiso 0.400(12) 2 d DR U P A 2
H3WB H 0.867248 0.250000 0.834592 0.178 Uiso 0.400(12) 2 d DR U P A 2
O4W O 0.5595(5) 0.250000 0.2598(6) 0.058(3) Uani 0.644(17) 2 d S T P A 2
H4W H 0.537134 0.224160 0.242353 0.087 Uiso 0.644(17) 1 d R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 V1 3.0467(9) 8_565 ?
V1 V2 2.8911(7) . ?
V1 O9 2.0526(19) . ?
V1 O11 2.0344(19) . ?
V1 O19 1.600(2) . ?
V1 O20 1.959(2) . ?
V1 O21 1.956(2) . ?
V1 O30 2.377(2) . ?
V2 V3 2.9079(7) . ?
V2 V4 2.9123(7) . ?
V2 V5 2.9079(7) . ?
V2 O20 1.882(2) . ?
V2 O21 1.864(2) . ?
V2 O22 1.608(2) . ?
V2 O23 1.870(2) . ?
V2 O24 1.866(2) . ?
V3 O14 1.979(2) . ?
V3 O17 1.978(2) . ?
V3 O23 1.960(2) . ?
V3 O24 1.961(2) . ?
V3 O35 1.594(2) . ?
V4 Na1 3.6664(11) . ?
V4 O10 1.986(2) . ?
V4 O13 1.962(2) . ?
V4 O20 1.945(2) . ?
V4 O23 1.959(2) . ?
V4 O25 1.595(2) . ?
V5 Na2 3.6180(10) . ?
V5 O12 1.975(2) . ?
V5 O16 1.954(2) . ?
V5 O21 1.954(2) . ?
V5 O24 1.973(2) . ?
V5 O26 1.597(2) . ?
V6 V7 3.0630(9) . ?
V6 Na1 3.4746(19) . ?
V6 O15 1.995(2) . ?
V6 O15 1.995(2) 8_565 ?
V6 O27 1.972(2) 8_565 ?
V6 O27 1.972(2) . ?
V6 O28 1.604(3) . ?
V6 O31 2.461(3) . ?
V7 Na2 3.4740(18) . ?
V7 O18 1.987(2) . ?
V7 O18 1.987(2) 8_565 ?
V7 O27 1.968(2) 8_565 ?
V7 O27 1.968(2) . ?
V7 O29 1.601(3) . ?
P1 Na1 3.244(2) . ?
P1 O9 1.553(3) . ?
P1 O10 1.502(2) . ?
P1 O10 1.502(2) 8_565 ?
P1 C1 1.786(11) . ?
P1 C1A 1.781(5) . ?
P2 Na2 3.194(2) . ?
P2 O11 1.563(3) . ?
P2 O12 1.498(2) 8_565 ?
P2 O12 1.498(2) . ?
P2 C7 1.791(3) . ?
P3 Na1 3.1636(12) . ?
P3 O13 1.527(2) . ?
P3 O14 1.527(2) . ?
P3 O15 1.519(2) . ?
P3 C13 1.790(3) . ?
P4 Na2 3.1413(12) . ?
P4 O16 1.528(2) . ?
P4 O17 1.528(2) . ?
P4 O18 1.518(2) . ?
P4 C19 1.804(3) . ?
S5 O30 1.485(2) 8_565 ?
S5 O30 1.485(2) . ?
S5 O31 1.469(3) . ?
S5 O32 1.466(3) . ?
Na1 O1W 2.398(6) . ?
Na1 O10 2.687(3) 8_565 ?
Na1 O10 2.687(3) . ?
Na1 O13 2.521(2) 8_565 ?
Na1 O13 2.521(2) . ?
Na1 O15 2.675(3) 8_565 ?
Na1 O15 2.675(3) . ?
Na1 O31 2.359(3) . ?
Na1 O3W 2.319(11) . ?
Na2 O2W 2.229(9) . ?
Na2 O12 2.671(3) . ?
Na2 O12 2.671(3) 8_565 ?
Na2 O16 2.467(2) . ?
Na2 O16 2.467(2) 8_565 ?
Na2 O18 2.686(3) 8_565 ?
Na2 O18 2.686(3) . ?
Na2 O32 2.308(3) . ?
Na2 O4W 2.231(6) . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8499 . ?
O2W H2W 0.8539 8_565 ?
O2W H2W 0.8538 . ?
O2W H4W 1.289(9) 8_565 ?
O27 H27 0.8431 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A H2A 0.9300 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9300 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9300 . ?
C7 C12 1.3900 . ?
C7 C8 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 H8 0.9300 . ?
C13 C14 1.382(5) . ?
C13 C18 1.383(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.366(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.359(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(5) . ?
C19 C24 1.389(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(5) . ?
C24 H24 0.9300 . ?
S1 O1 1.469(9) . ?
S1 O2 1.466(9) . ?
S1 O3 1.578(11) . ?
S1 O4 1.404(8) . ?
S2 O5 1.455(8) . ?
S2 O6 1.442(9) . ?
S2 O7 1.494(9) . ?
S2 O8 1.521(9) . ?
O3W H3WA 0.8496 . ?
O3W H3WB 0.8504 . ?
O4W H4W 0.8550 . ?
O4W H4W 0.8550 8_565 ?

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
V2 V1 V1 154.367(13) . 8_565 ?
O9 V1 V1 42.08(6) . 8_565 ?
O9 V1 V2 130.11(7) . . ?
O9 V1 O30 78.61(9) . . ?
O11 V1 V1 41.51(6) . 8_565 ?
O11 V1 V2 128.33(7) . . ?
O11 V1 O9 82.60(8) . . ?
O11 V1 O30 79.53(9) . . ?
O19 V1 V1 94.81(8) . 8_565 ?
O19 V1 V2 110.81(8) . . ?
O19 V1 O9 97.87(11) . . ?
O19 V1 O11 99.92(11) . . ?
O19 V1 O20 101.29(10) . . ?
O19 V1 O21 101.53(10) . . ?
O19 V1 O30 176.47(10) . . ?
O20 V1 V1 137.01(6) . 8_565 ?
O20 V1 V2 40.18(6) . . ?
O20 V1 O9 95.93(9) . . ?
O20 V1 O11 158.74(10) . . ?
O20 V1 O30 79.40(8) . . ?
O21 V1 V1 136.11(6) . 8_565 ?
O21 V1 V2 39.65(6) . . ?
O21 V1 O9 160.55(10) . . ?
O21 V1 O11 95.23(8) . . ?
O21 V1 O20 79.09(9) . . ?
O21 V1 O30 81.99(8) . . ?
O30 V1 V1 82.45(5) . 8_565 ?
O30 V1 V2 71.97(5) . . ?
V1 V2 V3 119.04(2) . . ?
V1 V2 V4 75.262(18) . . ?
V1 V2 V5 76.256(17) . . ?
V3 V2 V4 78.404(18) . . ?
V5 V2 V3 78.771(18) . . ?
V5 V2 V4 127.99(2) . . ?
O20 V2 V1 42.19(6) . . ?
O20 V2 V3 115.72(7) . . ?
O20 V2 V4 41.25(6) . . ?
O20 V2 V5 117.17(6) . . ?
O21 V2 V1 42.02(6) . . ?
O21 V2 V3 115.61(6) . . ?
O21 V2 V4 115.77(6) . . ?
O21 V2 V5 41.56(6) . . ?
O21 V2 O20 83.41(9) . . ?
O21 V2 O23 139.55(9) . . ?
O21 V2 O24 83.66(9) . . ?
O22 V2 V1 122.80(9) . . ?
O22 V2 V3 118.15(9) . . ?
O22 V2 V4 115.65(9) . . ?
O22 V2 V5 116.34(9) . . ?
O22 V2 O20 108.51(11) . . ?
O22 V2 O21 110.25(11) . . ?
O22 V2 O23 110.18(11) . . ?
O22 V2 O24 110.50(11) . . ?
O23 V2 V1 110.88(6) . . ?
O23 V2 V3 41.76(6) . . ?
O23 V2 V4 41.64(6) . . ?
O23 V2 V5 117.04(6) . . ?
O23 V2 O20 82.89(9) . . ?
O24 V2 V1 112.09(6) . . ?
O24 V2 V3 41.77(6) . . ?
O24 V2 V4 116.83(6) . . ?
O24 V2 V5 42.15(6) . . ?
O24 V2 O20 140.99(9) . . ?
O24 V2 O23 83.53(9) . . ?
O14 V3 V2 121.13(6) . . ?
O17 V3 V2 122.55(6) . . ?
O17 V3 O14 85.88(8) . . ?
O23 V3 V2 39.46(6) . . ?
O23 V3 O14 88.35(8) . . ?
O23 V3 O17 148.52(8) . . ?
O23 V3 O24 78.79(8) . . ?
O24 V3 V2 39.34(6) . . ?
O24 V3 O14 146.24(8) . . ?
O24 V3 O17 89.10(9) . . ?
O35 V3 V2 113.08(8) . . ?
O35 V3 O14 104.82(10) . . ?
O35 V3 O17 105.32(10) . . ?
O35 V3 O23 106.07(10) . . ?
O35 V3 O24 108.69(10) . . ?
V2 V4 Na1 131.54(3) . . ?
O10 V4 V2 124.77(7) . . ?
O10 V4 Na1 45.73(9) . . ?
O13 V4 V2 124.84(6) . . ?
O13 V4 Na1 40.51(6) . . ?
O13 V4 O10 84.71(10) . . ?
O20 V4 V2 39.65(6) . . ?
O20 V4 Na1 120.96(7) . . ?
O20 V4 O10 89.64(9) . . ?
O20 V4 O13 148.54(9) . . ?
O20 V4 O23 79.01(9) . . ?
O23 V4 V2 39.36(6) . . ?
O23 V4 Na1 119.89(7) . . ?
O23 V4 O10 151.34(10) . . ?
O23 V4 O13 91.38(8) . . ?
O25 V4 V2 109.12(9) . . ?
O25 V4 Na1 119.29(10) . . ?
O25 V4 O10 104.42(12) . . ?
O25 V4 O13 105.30(11) . . ?
O25 V4 O20 106.08(11) . . ?
O25 V4 O23 104.00(11) . . ?
V2 V5 Na2 128.57(3) . . ?
O12 V5 V2 123.27(7) . . ?
O12 V5 Na2 46.40(8) . . ?
O16 V5 V2 122.85(6) . . ?
O16 V5 Na2 40.05(7) . . ?
O16 V5 O12 84.91(10) . . ?
O16 V5 O21 144.20(9) . . ?
O16 V5 O24 90.37(9) . . ?
O21 V5 V2 39.27(6) . . ?
O21 V5 Na2 117.70(6) . . ?
O21 V5 O12 88.09(9) . . ?
O21 V5 O24 78.62(9) . . ?
O24 V5 V2 39.39(6) . . ?
O24 V5 Na2 118.06(6) . . ?
O24 V5 O12 150.08(9) . . ?
O26 V5 V2 110.55(9) . . ?
O26 V5 Na2 120.87(9) . . ?
O26 V5 O12 103.93(11) . . ?
O26 V5 O16 107.80(11) . . ?
O26 V5 O21 107.96(11) . . ?
O26 V5 O24 105.63(10) . . ?
V7 V6 Na1 126.85(4) . . ?
O15 V6 V7 130.36(6) . . ?
O15 V6 V7 130.36(6) 8_565 . ?
O15 V6 Na1 50.07(6) . . ?
O15 V6 Na1 50.07(6) 8_565 . ?
O15 V6 O15 87.75(12) . 8_565 ?
O15 V6 O31 75.58(8) 8_565 . ?
O15 V6 O31 75.58(8) . . ?
O27 V6 V7 38.92(6) 8_565 . ?
O27 V6 V7 38.92(6) . . ?
O27 V6 Na1 117.46(6) 8_565 . ?
O27 V6 Na1 117.46(7) . . ?
O27 V6 O15 159.56(9) 8_565 . ?
O27 V6 O15 93.80(8) . . ?
O27 V6 O15 93.80(8) 8_565 8_565 ?
O27 V6 O15 159.56(9) . 8_565 ?
O27 V6 O27 77.83(12) 8_565 . ?
O27 V6 O31 85.06(8) 8_565 . ?
O27 V6 O31 85.06(8) . . ?
O28 V6 V7 101.89(12) . . ?
O28 V6 Na1 131.26(13) . . ?
O28 V6 O15 100.17(11) . . ?
O28 V6 O15 100.17(11) . 8_565 ?
O28 V6 O27 99.61(11) . 8_565 ?
O28 V6 O27 99.61(11) . . ?
O28 V6 O31 173.97(14) . . ?
O31 V6 V7 84.14(7) . . ?
O31 V6 Na1 42.71(7) . . ?
V6 V7 Na2 122.21(4) . . ?
O18 V7 V6 127.89(6) 8_565 . ?
O18 V7 V6 127.89(6) . . ?
O18 V7 Na2 50.40(6) 8_565 . ?
O18 V7 Na2 50.39(6) . . ?
O18 V7 O18 88.68(12) 8_565 . ?
O27 V7 V6 39.01(6) 8_565 . ?
O27 V7 V6 39.01(6) . . ?
O27 V7 Na2 114.11(6) 8_565 . ?
O27 V7 Na2 114.11(6) . . ?
O27 V7 O18 156.15(9) 8_565 . ?
O27 V7 O18 156.16(9) . 8_565 ?
O27 V7 O18 91.99(8) . . ?
O27 V7 O18 91.99(8) 8_565 8_565 ?
O27 V7 O27 78.02(11) 8_565 . ?
O29 V7 V6 103.82(12) . . ?
O29 V7 Na2 133.97(13) . . ?
O29 V7 O18 102.08(11) . . ?
O29 V7 O18 102.08(11) . 8_565 ?
O29 V7 O27 101.08(11) . . ?
O29 V7 O27 101.08(11) . 8_565 ?
O9 P1 Na1 117.81(12) . . ?
O9 P1 C1 109.5(5) . . ?
O9 P1 C1A 104.6(2) . . ?
O10 P1 Na1 55.23(12) . . ?
O10 P1 Na1 55.23(12) 8_565 . ?
O10 P1 O9 111.70(11) . . ?
O10 P1 O9 111.70(11) 8_565 . ?
O10 P1 O10 108.8(2) . 8_565 ?
O10 P1 C1 99.3(5) 8_565 . ?
O10 P1 C1 115.2(4) . . ?
O10 P1 C1A 105.3(3) . . ?
O10 P1 C1A 114.5(3) 8_565 . ?
C1 P1 Na1 131.7(5) . . ?
C1A P1 Na1 137.2(2) . . ?
O11 P2 Na2 112.54(11) . . ?
O11 P2 C7 105.54(18) . . ?
O12 P2 Na2 56.30(11) . . ?
O12 P2 Na2 56.30(11) 8_565 . ?
O12 P2 O11 110.39(11) 8_565 . ?
O12 P2 O11 110.39(11) . . ?
O12 P2 O12 109.9(2) 8_565 . ?
O12 P2 C7 101.44(17) . . ?
O12 P2 C7 118.68(17) 8_565 . ?
C7 P2 Na2 140.62(15) . . ?
O13 P3 Na1 51.72(8) . . ?
O13 P3 C13 107.69(13) . . ?
O14 P3 Na1 128.67(9) . . ?
O14 P3 O13 112.99(11) . . ?
O14 P3 C13 108.44(13) . . ?
O15 P3 Na1 57.53(9) . . ?
O15 P3 O13 109.10(12) . . ?
O15 P3 O14 112.82(12) . . ?
O15 P3 C13 105.38(13) . . ?
C13 P3 Na1 122.85(11) . . ?
O16 P4 Na2 50.40(9) . . ?
O16 P4 C19 106.87(13) . . ?
O17 P4 Na2 129.42(9) . . ?
O17 P4 O16 113.49(12) . . ?
O17 P4 C19 109.32(13) . . ?
O18 P4 Na2 58.69(9) . . ?
O18 P4 O16 109.04(12) . . ?
O18 P4 O17 111.78(12) . . ?
O18 P4 C19 105.96(13) . . ?
C19 P4 Na2 121.17(11) . . ?
O30 S5 O30 109.27(17) 8_565 . ?
O31 S5 O30 109.27(11) . . ?
O31 S5 O30 109.27(11) . 8_565 ?
O32 S5 O30 110.04(11) . . ?
O32 S5 O30 110.04(11) . 8_565 ?
O32 S5 O31 108.94(17) . . ?
P3 Na1 P1 112.13(4) 8_565 . ?
P3 Na1 P1 112.13(4) . . ?
P3 Na1 P3 117.02(6) . 8_565 ?
O1W Na1 P1 92.73(17) . . ?
O1W Na1 P3 110.09(8) . 8_565 ?
O1W Na1 P3 110.09(8) . . ?
O1W Na1 O10 88.67(16) . 8_565 ?
O1W Na1 O10 88.67(16) . . ?
O1W Na1 O13 98.88(6) . 8_565 ?
O1W Na1 O13 98.87(6) . . ?
O1W Na1 O15 114.44(15) . . ?
O1W Na1 O15 114.43(15) . 8_565 ?
O10 Na1 P1 27.34(5) 8_565 . ?
O10 Na1 P1 27.34(5) . . ?
O10 Na1 P3 138.24(7) 8_565 . ?
O10 Na1 P3 138.24(7) . 8_565 ?
O10 Na1 P3 88.32(5) 8_565 8_565 ?
O10 Na1 P3 88.32(5) . . ?
O10 Na1 O10 54.07(10) 8_565 . ?
O13 Na1 P1 87.36(6) . . ?
O13 Na1 P1 87.36(6) 8_565 . ?
O13 Na1 P3 28.40(5) 8_565 8_565 ?
O13 Na1 P3 143.52(8) 8_565 . ?
O13 Na1 P3 28.40(5) . . ?
O13 Na1 P3 143.53(8) . 8_565 ?
O13 Na1 O10 114.70(9) . 8_565 ?
O13 Na1 O10 61.34(7) 8_565 8_565 ?
O13 Na1 O10 114.70(9) 8_565 . ?
O13 Na1 O10 61.34(7) . . ?
O13 Na1 O13 161.69(12) 8_565 . ?
O13 Na1 O15 56.97(7) . . ?
O13 Na1 O15 56.97(7) 8_565 8_565 ?
O13 Na1 O15 118.39(9) 8_565 . ?
O13 Na1 O15 118.40(9) . 8_565 ?
O15 Na1 P1 136.80(6) . . ?
O15 Na1 P1 136.80(6) 8_565 . ?
O15 Na1 P3 90.22(7) 8_565 . ?
O15 Na1 P3 28.62(4) . . ?
O15 Na1 P3 28.62(4) 8_565 8_565 ?
O15 Na1 P3 90.22(7) . 8_565 ?
O15 Na1 O10 116.23(7) 8_565 8_565 ?
O15 Na1 O10 116.23(7) . . ?
O15 Na1 O10 155.77(9) 8_565 . ?
O15 Na1 O10 155.77(9) . 8_565 ?
O15 Na1 O15 62.25(9) 8_565 . ?
O31 Na1 P1 86.71(9) . . ?
O31 Na1 P3 70.15(5) . 8_565 ?
O31 Na1 P3 70.15(4) . . ?
O31 Na1 O1W 179.4(2) . . ?
O31 Na1 O10 90.82(9) . 8_565 ?
O31 Na1 O10 90.82(9) . . ?
O31 Na1 O13 81.10(6) . . ?
O31 Na1 O13 81.10(6) . 8_565 ?
O31 Na1 O15 66.03(8) . . ?
O31 Na1 O15 66.03(8) . 8_565 ?
O3W Na1 P1 126.8(5) . . ?
O3W Na1 P3 93.7(3) . . ?
O3W Na1 O10 118.7(4) . . ?
O3W Na1 O13 98.60(7) . . ?
O3W Na1 O15 85.6(4) . . ?
O3W Na1 O31 146.5(5) . . ?
P4 Na2 P2 114.18(3) . . ?
P4 Na2 P2 114.18(3) 8_565 . ?
P4 Na2 P4 118.66(6) . 8_565 ?
O2W Na2 P2 126.1(4) . . ?
O2W Na2 P4 90.23(19) . . ?
O2W Na2 P4 90.23(19) . 8_565 ?
O2W Na2 O12 117.1(3) . . ?
O2W Na2 O12 117.1(3) . 8_565 ?
O2W Na2 O16 96.35(6) . 8_565 ?
O2W Na2 O16 96.35(6) . . ?
O2W Na2 O18 82.6(3) . . ?
O2W Na2 O18 82.6(3) . 8_565 ?
O2W Na2 O32 146.0(4) . . ?
O12 Na2 P2 27.81(5) . . ?
O12 Na2 P2 27.80(5) 8_565 . ?
O12 Na2 P4 89.57(5) 8_565 8_565 ?
O12 Na2 P4 141.47(7) 8_565 . ?
O12 Na2 P4 141.47(7) . 8_565 ?
O12 Na2 P4 89.57(5) . . ?
O12 Na2 O12 54.66(10) . 8_565 ?
O12 Na2 O18 117.84(7) 8_565 8_565 ?
O12 Na2 O18 160.35(9) . 8_565 ?
O12 Na2 O18 160.35(9) 8_565 . ?
O12 Na2 O18 117.84(7) . . ?
O16 Na2 P2 88.49(6) 8_565 . ?
O16 Na2 P2 88.49(6) . . ?
O16 Na2 P4 145.98(8) 8_565 . ?
O16 Na2 P4 28.50(5) 8_565 8_565 ?
O16 Na2 P4 145.98(8) . 8_565 ?
O16 Na2 P4 28.50(5) . . ?
O16 Na2 O12 62.00(7) 8_565 8_565 ?
O16 Na2 O12 116.24(9) . 8_565 ?
O16 Na2 O12 116.24(9) 8_565 . ?
O16 Na2 O12 62.00(7) . . ?
O16 Na2 O16 166.14(12) . 8_565 ?
O16 Na2 O18 119.13(9) 8_565 . ?
O16 Na2 O18 119.13(9) . 8_565 ?
O16 Na2 O18 57.34(7) . . ?
O16 Na2 O18 57.34(7) 8_565 8_565 ?
O18 Na2 P2 139.43(6) 8_565 . ?
O18 Na2 P2 139.43(6) . . ?
O18 Na2 P4 28.86(5) . . ?
O18 Na2 P4 28.86(5) 8_565 8_565 ?
O18 Na2 P4 90.77(7) . 8_565 ?
O18 Na2 P4 90.77(7) 8_565 . ?
O18 Na2 O18 62.26(9) . 8_565 ?
O32 Na2 P2 87.82(9) . . ?
O32 Na2 P4 73.25(5) . . ?
O32 Na2 P4 73.25(5) . 8_565 ?
O32 Na2 O12 92.79(10) . . ?
O32 Na2 O12 92.79(10) . 8_565 ?
O32 Na2 O16 83.19(6) . 8_565 ?
O32 Na2 O16 83.19(6) . . ?
O32 Na2 O18 68.56(9) . 8_565 ?
O32 Na2 O18 68.56(9) . . ?
O4W Na2 P2 100.6(3) . . ?
O4W Na2 P4 102.90(16) . . ?
O4W Na2 O12 94.7(3) . . ?
O4W Na2 O16 96.93(6) . . ?
O4W Na2 O18 104.4(3) . . ?
O4W Na2 O32 171.6(4) . . ?
Na1 O1W H1WA 146.6 . . ?
Na1 O1W H1WB 108.9 . . ?
H1WA O1W H1WB 104.5 . . ?
Na2 O2W H2W 124.9 . . ?
Na2 O2W H2W 124.85(6) . 8_565 ?
Na2 O2W H4W 103.3(6) . 8_565 ?
H2W O2W H2W 108.0 . 8_565 ?
H2W O2W H4W 114.0 8_565 8_565 ?
H2W O2W H4W 63.6 . 8_565 ?
V1 O9 V1 95.83(12) 8_565 . ?
P1 O9 V1 131.42(6) . 8_565 ?
P1 O9 V1 131.42(6) . . ?
V4 O10 Na1 102.32(10) . . ?
P1 O10 V4 143.82(15) . . ?
P1 O10 Na1 97.44(14) . . ?
V1 O11 V1 96.98(12) 8_565 . ?
P2 O11 V1 131.47(6) . . ?
P2 O11 V1 131.47(6) . 8_565 ?
V5 O12 Na2 101.23(10) . . ?
P2 O12 V5 145.24(15) . . ?
P2 O12 Na2 95.90(12) . . ?
V4 O13 Na1 109.11(9) . . ?
P3 O13 V4 137.58(12) . . ?
P3 O13 Na1 99.88(11) . . ?
P3 O14 V3 141.50(13) . . ?
V6 O15 Na1 95.04(8) . . ?
P3 O15 V6 135.80(12) . . ?
P3 O15 Na1 93.85(10) . . ?
V5 O16 Na2 109.30(10) . . ?
P4 O16 V5 139.15(13) . . ?
P4 O16 Na2 101.09(11) . . ?
P4 O17 V3 139.81(13) . . ?
V7 O18 Na2 94.86(8) . . ?
P4 O18 V7 140.26(13) . . ?
P4 O18 Na2 92.45(10) . . ?
V2 O20 V1 97.63(9) . . ?
V2 O20 V4 99.10(9) . . ?
V4 O20 V1 130.39(11) . . ?
V2 O21 V1 98.33(9) . . ?
V2 O21 V5 99.17(9) . . ?
V5 O21 V1 132.61(10) . . ?
V2 O23 V3 98.78(9) . . ?
V2 O23 V4 99.00(9) . . ?
V4 O23 V3 139.65(11) . . ?
V2 O24 V3 98.89(9) . . ?
V2 O24 V5 98.46(9) . . ?
V3 O24 V5 139.48(11) . . ?
V6 O27 H27 122.3 . . ?
V7 O27 V6 102.07(9) . . ?
V7 O27 H27 121.1 . . ?
S5 O30 V1 132.75(12) . . ?
S5 O31 V6 134.14(16) . . ?
S5 O31 Na1 133.63(18) . . ?
Na1 O31 V6 92.24(10) . . ?
S5 O32 Na2 137.88(19) . . ?
C2 C1 P1 122.0(6) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 P1 118.0(6) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C2A C1A P1 121.2(3) . . ?
C2A C1A C6A 120.0 . . ?
C6A C1A P1 118.8(3) . . ?
C1A C2A H2A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C12 C7 P2 118.6(2) . . ?
C12 C7 C8 120.0 . . ?
C8 C7 P2 121.3(2) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C14 C13 P3 119.9(2) . . ?
C14 C13 C18 118.6(3) . . ?
C18 C13 P3 121.5(3) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 120.5(4) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 P4 122.0(2) . . ?
C20 C19 C24 118.4(3) . . ?
C24 C19 P4 119.2(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.1(3) . . ?
C23 C24 H24 119.4 . . ?
O1 S1 O3 98.7(7) . . ?
O2 S1 O1 120.5(6) . . ?
O2 S1 O3 99.2(6) . . ?
O4 S1 O1 115.0(5) . . ?
O4 S1 O2 112.8(6) . . ?
O4 S1 O3 107.1(7) . . ?
O5 S2 O7 110.3(5) . . ?
O5 S2 O8 106.4(5) . . ?
O6 S2 O5 109.9(5) . . ?
O6 S2 O7 112.4(6) . . ?
O6 S2 O8 113.3(6) . . ?
O7 S2 O8 104.3(6) . . ?
Na1 O3W H3WA 128.0 . . ?
Na1 O3W H3WB 127.5 . . ?
H3WA O3W H3WB 104.5 . . ?
Na2 O4W H2W 96.7(5) . 8_565 ?
Na2 O4W H4W 126.01(7) . 8_565 ?
Na2 O4W H4W 126.0 . . ?
H2W O4W H4W 99.7 8_565 8_565 ?
H4W O4W H4W 105.0 . 8_565 ?

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
V1 V2 O20 V4 -133.12(13) . . . . ?
V1 V2 O21 V5 135.78(12) . . . . ?
V1 V2 O23 V3 -110.65(7) . . . . ?
V1 V2 O23 V4 32.98(9) . . . . ?
V1 V2 O24 V3 109.39(7) . . . . ?
V1 V2 O24 V5 -33.85(9) . . . . ?
V3 V2 O20 V1 105.71(7) . . . . ?
V3 V2 O20 V4 -27.41(10) . . . . ?
V3 V2 O21 V1 -105.79(7) . . . . ?
V3 V2 O21 V5 29.99(9) . . . . ?
V3 V2 O23 V4 143.63(12) . . . . ?
V3 V2 O24 V5 -143.24(12) . . . . ?
V4 V2 O20 V1 133.12(13) . . . . ?
V4 V2 O21 V1 -16.72(10) . . . . ?
V4 V2 O21 V5 119.07(6) . . . . ?
V4 V2 O23 V3 -143.63(12) . . . . ?
V4 V2 O24 V3 25.27(10) . . . . ?
V4 V2 O24 V5 -117.98(6) . . . . ?
V5 V2 O20 V1 15.47(10) . . . . ?
V5 V2 O20 V4 -117.66(7) . . . . ?
V5 V2 O21 V1 -135.78(12) . . . . ?
V5 V2 O23 V3 -25.86(10) . . . . ?
V5 V2 O23 V4 117.78(6) . . . . ?
V5 V2 O24 V3 143.24(12) . . . . ?
P1 C1 C2 C3 -179.0(7) . . . . ?
P1 C1 C6 C5 179.0(7) . . . . ?
P1 C1A C2A C3A 178.0(6) . . . . ?
P1 C1A C6A C5A -178.0(6) . . . . ?
P2 C7 C12 C11 -175.8(3) . . . . ?
P2 C7 C8 C9 175.6(3) . . . . ?
P3 C13 C14 C15 178.6(5) . . . . ?
P3 C13 C18 C17 -179.1(3) . . . . ?
P4 C19 C20 C21 -173.5(4) . . . . ?
P4 C19 C24 C23 174.4(3) . . . . ?
Na1 P1 O9 V1 -81.8(2) . . . 8_565 ?
Na1 P1 O9 V1 81.8(2) . . . . ?
Na1 P1 O10 V4 -122.9(3) . . . . ?
Na1 P1 C1 C2 -173.9(11) . . . . ?
Na1 P1 C1 C6 7.1(13) . . . . ?
Na1 P1 C1A C2A -171.3(4) . . . . ?
Na1 P1 C1A C6A 6.7(7) . . . . ?
Na1 P3 O13 V4 133.1(2) . . . . ?
Na1 P3 O14 V3 -74.9(2) . . . . ?
Na1 P3 O15 V6 -101.27(19) . . . . ?
Na1 P3 C13 C14 -27.0(4) . . . . ?
Na1 P3 C13 C18 152.1(3) . . . . ?
Na2 P2 O11 V1 -87.97(19) . . . . ?
Na2 P2 O11 V1 87.97(19) . . . 8_565 ?
Na2 P2 O12 V5 119.5(3) . . . . ?
Na2 P2 C7 C12 -121.4(3) . . . . ?
Na2 P2 C7 C8 62.9(4) . . . . ?
Na2 P4 O16 V5 -137.9(2) . . . . ?
Na2 P4 O17 V3 66.4(2) . . . . ?
Na2 P4 O18 V7 100.6(2) . . . . ?
Na2 P4 C19 C20 158.2(3) . . . . ?
Na2 P4 C19 C24 -14.7(3) . . . . ?
O9 P1 O10 V4 -13.3(4) . . . . ?
O9 P1 O10 Na1 109.57(13) . . . . ?
O9 P1 C1 C2 17.8(12) . . . . ?
O9 P1 C1 C6 -161.2(11) . . . . ?
O9 P1 C1A C2A 1.5(6) . . . . ?
O9 P1 C1A C6A 179.5(5) . . . . ?
O10 P1 O9 V1 20.7(3) . . . . ?
O10 P1 O9 V1 -142.8(2) . . . 8_565 ?
O10 P1 O9 V1 142.8(2) 8_565 . . . ?
O10 P1 O9 V1 -20.7(3) 8_565 . . 8_565 ?
O10 P1 O10 V4 -137.1(2) 8_565 . . . ?
O10 P1 O10 Na1 -14.2(2) 8_565 . . . ?
O10 P1 C1 C2 135.0(11) 8_565 . . . ?
O10 P1 C1 C2 -109.1(11) . . . . ?
O10 P1 C1 C6 -44.0(12) 8_565 . . . ?
O10 P1 C1 C6 71.9(11) . . . . ?
O10 P1 C1A C2A 124.1(5) 8_565 . . . ?
O10 P1 C1A C2A -116.4(6) . . . . ?
O10 P1 C1A C6A -57.9(5) 8_565 . . . ?
O10 P1 C1A C6A 61.6(6) . . . . ?
O11 P2 O12 V5 15.4(4) . . . . ?
O11 P2 O12 Na2 -104.10(12) . . . . ?
O11 P2 C7 C12 73.7(3) . . . . ?
O11 P2 C7 C8 -102.0(3) . . . . ?
O12 P2 O11 V1 -148.85(19) 8_565 . . . ?
O12 P2 O11 V1 27.1(3) 8_565 . . 8_565 ?
O12 P2 O11 V1 148.85(19) . . . 8_565 ?
O12 P2 O11 V1 -27.1(3) . . . . ?
O12 P2 O12 V5 137.4(2) 8_565 . . . ?
O12 P2 O12 Na2 17.9(2) 8_565 . . . ?
O12 P2 C7 C12 -50.7(3) 8_565 . . . ?
O12 P2 C7 C12 -171.2(3) . . . . ?
O12 P2 C7 C8 13.1(3) . . . . ?
O12 P2 C7 C8 133.6(3) 8_565 . . . ?
O13 P3 O14 V3 -16.4(2) . . . . ?
O13 P3 O15 V6 -105.34(19) . . . . ?
O13 P3 O15 Na1 -4.07(12) . . . . ?
O13 P3 C13 C14 -82.4(4) . . . . ?
O13 P3 C13 C18 96.7(3) . . . . ?
O14 P3 O13 V4 11.1(2) . . . . ?
O14 P3 O13 Na1 -121.99(11) . . . . ?
O14 P3 O15 V6 21.1(2) . . . . ?
O14 P3 O15 Na1 122.39(11) . . . . ?
O14 P3 C13 C14 155.1(3) . . . . ?
O14 P3 C13 C18 -25.9(3) . . . . ?
O15 P3 O13 V4 137.46(18) . . . . ?
O15 P3 O13 Na1 4.37(13) . . . . ?
O15 P3 O14 V3 -140.78(19) . . . . ?
O15 P3 C13 C14 34.0(4) . . . . ?
O15 P3 C13 C18 -146.9(3) . . . . ?
O16 P4 O17 V3 9.3(2) . . . . ?
O16 P4 O18 V7 103.0(2) . . . . ?
O16 P4 O18 Na2 2.43(12) . . . . ?
O16 P4 C19 C20 -148.4(3) . . . . ?
O16 P4 C19 C24 38.7(3) . . . . ?
O17 P4 O16 V5 -15.3(2) . . . . ?
O17 P4 O16 Na2 122.61(11) . . . . ?
O17 P4 O18 V7 -23.3(2) . . . . ?
O17 P4 O18 Na2 -123.87(10) . . . . ?
O17 P4 C19 C20 -25.1(3) . . . . ?
O17 P4 C19 C24 161.9(3) . . . . ?
O18 P4 O16 V5 -140.56(19) . . . . ?
O18 P4 O16 Na2 -2.69(13) . . . . ?
O18 P4 O17 V3 133.11(18) . . . . ?
O18 P4 C19 C20 95.5(3) . . . . ?
O18 P4 C19 C24 -77.4(3) . . . . ?
O20 V2 O21 V1 9.61(9) . . . . ?
O20 V2 O21 V5 145.40(10) . . . . ?
O20 V2 O23 V3 -142.79(9) . . . . ?
O20 V2 O23 V4 0.85(9) . . . . ?
O20 V2 O24 V3 69.69(16) . . . . ?
O20 V2 O24 V5 -73.56(16) . . . . ?
O21 V2 O20 V1 -9.58(9) . . . . ?
O21 V2 O20 V4 -142.71(10) . . . . ?
O21 V2 O23 V3 -71.73(15) . . . . ?
O21 V2 O23 V4 71.90(15) . . . . ?
O21 V2 O24 V3 140.99(9) . . . . ?
O21 V2 O24 V5 -2.25(8) . . . . ?
O22 V2 O20 V1 -118.78(11) . . . . ?
O22 V2 O20 V4 108.10(11) . . . . ?
O22 V2 O21 V1 116.95(12) . . . . ?
O22 V2 O21 V5 -107.27(12) . . . . ?
O22 V2 O23 V3 110.06(12) . . . . ?
O22 V2 O23 V4 -106.31(12) . . . . ?
O22 V2 O24 V3 -109.72(11) . . . . ?
O22 V2 O24 V5 107.03(11) . . . . ?
O23 V2 O20 V1 132.27(10) . . . . ?
O23 V2 O20 V4 -0.85(9) . . . . ?
O23 V2 O21 V1 -61.26(16) . . . . ?
O23 V2 O21 V5 74.53(15) . . . . ?
O23 V2 O24 V3 -0.56(8) . . . . ?
O23 V2 O24 V5 -143.80(9) . . . . ?
O24 V2 O20 V1 61.81(16) . . . . ?
O24 V2 O20 V4 -71.32(16) . . . . ?
O24 V2 O21 V1 -133.51(9) . . . . ?
O24 V2 O21 V5 2.28(9) . . . . ?
O24 V2 O23 V3 0.56(8) . . . . ?
O24 V2 O23 V4 144.19(9) . . . . ?
O30 S5 O30 V1 6.7(3) 8_565 . . . ?
O30 S5 O31 V6 120.25(10) . . . . ?
O30 S5 O31 V6 -120.25(10) 8_565 . . . ?
O30 S5 O31 Na1 59.75(10) 8_565 . . . ?
O30 S5 O31 Na1 -59.75(10) . . . . ?
O30 S5 O32 Na2 60.23(10) . . . . ?
O30 S5 O32 Na2 -60.23(10) 8_565 . . . ?
O31 S5 O30 V1 126.19(17) . . . . ?
O31 S5 O32 Na2 180.000(0) . . . . ?
O32 S5 O30 V1 -114.24(18) . . . . ?
O32 S5 O31 V6 0.000(0) . . . . ?
O32 S5 O31 Na1 180.000(0) . . . . ?
C1 P1 O9 V1 88.3(5) . . . 8_565 ?
C1 P1 O9 V1 -108.1(5) . . . . ?
C1 P1 O10 V4 112.5(6) . . . . ?
C1 P1 O10 Na1 -124.6(5) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C1A P1 O9 V1 -92.7(4) . . . . ?
C1A P1 O9 V1 103.7(4) . . . 8_565 ?
C1A P1 O10 V4 99.7(4) . . . . ?
C1A P1 O10 Na1 -137.4(2) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C7 P2 O11 V1 -102.3(2) . . . 8_565 ?
C7 P2 O11 V1 81.7(2) . . . . ?
C7 P2 O12 V5 -96.1(3) . . . . ?
C7 P2 O12 Na2 144.39(16) . . . . ?
C7 C12 C11 C10 0.0 . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C13 P3 O13 V4 -108.6(2) . . . . ?
C13 P3 O13 Na1 118.27(12) . . . . ?
C13 P3 O14 V3 102.9(2) . . . . ?
C13 P3 O15 V6 139.26(19) . . . . ?
C13 P3 O15 Na1 -119.46(12) . . . . ?
C13 C14 C15 C16 0.6(10) . . . . ?
C14 C13 C18 C17 0.0(6) . . . . ?
C14 C15 C16 C17 -0.2(10) . . . . ?
C15 C16 C17 C18 -0.4(8) . . . . ?
C16 C17 C18 C13 0.5(7) . . . . ?
C18 C13 C14 C15 -0.5(8) . . . . ?
C19 P4 O16 V5 105.3(2) . . . . ?
C19 P4 O16 Na2 -116.81(12) . . . . ?
C19 P4 O17 V3 -109.9(2) . . . . ?
C19 P4 O18 V7 -142.3(2) . . . . ?
C19 P4 O18 Na2 117.13(12) . . . . ?
C19 C20 C21 C22 0.0(7) . . . . ?
C20 C19 C24 C23 1.2(6) . . . . ?
C20 C21 C22 C23 -0.2(7) . . . . ?
C21 C22 C23 C24 0.9(6) . . . . ?
C22 C23 C24 C19 -1.4(6) . . . . ?
C24 C19 C20 C21 -0.5(6) . . . . ?

_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_pna2(1_a
_database_code_depnum_ccdc_archive 'CCDC 2310869'
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2023-11-28
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H48 As8 N8 Na2 O44 S V10'
_chemical_formula_sum            'C48 H48 As8 N8 Na2 O44 S V10'
_chemical_formula_weight         2627.74
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   26.192(4)
_cell_length_b                   28.694(4)
_cell_length_c                   14.197(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10670(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      26.296
_cell_measurement_theta_min      2.267
_shelx_estimated_absorpt_T_max   0.648
_shelx_estimated_absorpt_T_min   0.550
_exptl_absorpt_coefficient_mu    3.400
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1770 before and 0.0974 after correction.
The Ratio of minimum to maximum transmission is 0.2790.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5104
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            93610
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.232
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_full    0.914
_reflns_Friedel_fraction_max     0.889
_reflns_number_gt                16830
_reflns_number_total             20349
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.792
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.240(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         20349
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      0.991
_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)+(0.0616P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1196
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.76(1)
 0.24(1)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
3. Restrained distances
 N6-H6B \\sim N6-H6A \\sim N7-H7B \\sim N7-H7A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C21) = Uanis(N7)
5.a Rotating group:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B),
 N7(H7A,H7B), N8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13),
 C48(H48), C17(H17), C23(H23), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20),
  C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C33(H33),
 C34(H34), C36(H36), C37(H37), C39(H39), C41(H41), C43(H43), C44(H44), C45(H45),
  C47(H47)
5.c Fitted hexagon refined as free rotating group:
 C13(C48,C28,C17,C23,C21)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
As1 As -0.33301(4) -0.53544(3) -0.72629(6) 0.0307(2) Uani 1 1 d . . . . .
As2 As -0.39330(4) -0.64627(3) -0.46863(7) 0.0370(2) Uani 1 1 d . . . . .
As3 As -0.35354(4) -0.48581(3) -0.35350(7) 0.0383(2) Uani 1 1 d . . . . .
As4 As -0.14176(4) -0.57088(3) -0.75356(6) 0.0311(2) Uani 1 1 d . . . . .
As5 As -0.07157(4) -0.59539(3) -0.43087(7) 0.0382(2) Uani 1 1 d . . . . .
As6 As -0.22502(4) -0.71114(3) -0.60004(7) 0.0326(2) Uani 1 1 d . . . . .
As7 As -0.25242(4) -0.65005(4) -0.24012(7) 0.0420(2) Uani 1 1 d . . . . .
As8 As -0.17327(4) -0.43243(3) -0.54881(7) 0.0332(2) Uani 1 1 d . . . . .
V1 V -0.08994(6) -0.51778(5) -0.60596(11) 0.0304(3) Uani 1 1 d . . . . .
V2 V -0.36494(7) -0.59956(6) -0.29585(11) 0.0384(4) Uani 1 1 d . . . . .
V3 V -0.22326(7) -0.47382(6) -0.34715(12) 0.0380(4) Uani 1 1 d . . . . .
V4 V -0.23949(6) -0.61702(5) -0.74215(11) 0.0301(3) Uani 1 1 d . . . . .
V5 V -0.40465(6) -0.54922(6) -0.52957(11) 0.0342(3) Uani 1 1 d . . . . .
V6 V -0.11742(6) -0.64687(5) -0.62515(11) 0.0325(3) Uani 1 1 d . . . . .
V7 V -0.30817(7) -0.70715(5) -0.41750(11) 0.0361(4) Uani 1 1 d . . . . .
V8 V -0.33295(6) -0.64670(5) -0.64078(11) 0.0315(3) Uani 1 1 d . . . . .
V9 V -0.16797(7) -0.56326(6) -0.28314(12) 0.0401(4) Uani 1 1 d . . . . .
V10 V -0.21167(6) -0.49152(5) -0.73986(11) 0.0322(3) Uani 1 1 d . . . . .
S1 S -0.24009(9) -0.57418(8) -0.49984(16) 0.0340(5) Uani 1 1 d . . . . .
Na1 Na -0.16812(16) -0.66706(14) -0.3983(3) 0.0472(10) Uani 1 1 d . . . . .
Na2 Na -0.29682(16) -0.46500(12) -0.5526(3) 0.0409(9) Uani 1 1 d . . . . .
O1 O -0.1649(2) -0.62872(19) -0.7292(4) 0.0312(13) Uani 1 1 d . . . . .
O2 O -0.4053(3) -0.6090(3) -0.2146(5) 0.0489(18) Uani 1 1 d . . . . .
O3 O -0.2155(3) -0.5767(2) -0.5939(5) 0.0400(15) Uani 1 1 d . . . . .
O4 O -0.2607(2) -0.6677(2) -0.6519(4) 0.0317(13) Uani 1 1 d . . . . .
O5 O -0.4648(3) -0.5390(2) -0.5437(6) 0.0494(18) Uani 1 1 d . . . . .
O6 O -0.0971(2) -0.5823(2) -0.6590(4) 0.0332(14) Uani 1 1 d . . . . .
O7 O -0.2859(3) -0.4966(2) -0.7179(6) 0.0462(18) Uani 1 1 d . . . . .
O8 O -0.2499(3) -0.5254(2) -0.4763(5) 0.0409(16) Uani 1 1 d . . . . .
O9 O -0.3710(3) -0.4985(2) -0.4653(5) 0.0417(16) Uani 1 1 d . . . . .
O10 O -0.2049(3) -0.5939(2) -0.4280(5) 0.0430(16) Uani 1 1 d . . . . .
O11 O -0.3614(3) -0.6746(2) -0.7231(5) 0.0433(16) Uani 1 1 d . . . . .
O12 O -0.1246(2) -0.46992(19) -0.5357(4) 0.0316(13) Uani 1 1 d . . . . .
O13 O -0.0374(3) -0.4976(2) -0.6469(5) 0.0418(16) Uani 1 1 d . . . . .
O14 O -0.3090(2) -0.5899(2) -0.7110(4) 0.0340(14) Uani 1 1 d . . . . .
O15 O -0.3734(3) -0.5217(2) -0.6425(5) 0.0490(19) Uani 1 1 d . . . . .
O16 O -0.2080(2) -0.55717(19) -0.7826(4) 0.0322(14) Uani 1 1 d . . . . .
O17 O -0.1046(3) -0.5968(2) -0.3293(5) 0.0442(17) Uani 1 1 d . . . . .
O18 O -0.1696(3) -0.6867(2) -0.5678(5) 0.0415(16) Uani 1 1 d . . . . .
O19 O -0.2543(3) -0.6859(2) -0.3357(5) 0.0463(17) Uani 1 1 d . . . . .
O20 O -0.3882(2) -0.6128(2) -0.5786(4) 0.0349(14) Uani 1 1 d . . . . .
O21 O -0.3462(7) -0.3976(4) -0.5828(12) 0.146(7) Uani 1 1 d . . . . .
O22 O -0.4016(3) -0.5903(2) -0.4163(5) 0.0376(15) Uani 1 1 d . . . . .
O23 O -0.2066(3) -0.4590(2) -0.8301(5) 0.0447(17) Uani 1 1 d . . . . .
O24 O -0.0755(3) -0.5434(2) -0.4812(5) 0.0396(15) Uani 1 1 d . . . . .
O25 O -0.2362(3) -0.5312(2) -0.2722(5) 0.0410(15) Uani 1 1 d . . . . .
O26 O -0.2149(3) -0.4503(2) -0.6339(5) 0.0394(16) Uani 1 1 d . . . . .
O27 O -0.2963(3) -0.6068(2) -0.2474(5) 0.0420(15) Uani 1 1 d . . . . .
O28 O -0.2529(3) -0.6405(2) -0.8419(5) 0.0417(16) Uani 1 1 d . . . . .
O29 O -0.2989(3) -0.4570(2) -0.3644(5) 0.0434(17) Uani 1 1 d . . . . .
O30 O -0.1577(3) -0.5060(2) -0.3600(5) 0.0392(15) Uani 1 1 d . . . . .
O31 O -0.3480(3) -0.5336(2) -0.2886(5) 0.0466(17) Uani 1 1 d . . . . .
O32 O -0.3488(2) -0.6852(2) -0.5270(5) 0.0362(14) Uani 1 1 d . . . . .
O33 O -0.2107(3) -0.4399(2) -0.2617(5) 0.0506(18) Uani 1 1 d . . . . .
O34 O -0.2892(3) -0.6011(3) -0.5021(5) 0.0473(17) Uani 1 1 d . . . . .
O35 O -0.2549(3) -0.7298(2) -0.5063(5) 0.0441(17) Uani 1 1 d . . . . .
O36 O -0.0963(3) -0.6389(2) -0.4960(5) 0.0420(16) Uani 1 1 d . . . . .
O37 O -0.0767(3) -0.6810(2) -0.6718(5) 0.0456(17) Uani 1 1 d . . . . .
O38 O -0.3572(3) -0.6600(2) -0.3652(5) 0.0394(15) Uani 1 1 d . . . . .
O39 O -0.1941(3) -0.6265(2) -0.2407(5) 0.0419(16) Uani 1 1 d . . . . .
O40 O -0.3305(3) -0.7550(2) -0.3816(5) 0.0507(19) Uani 1 1 d . . . . .
O41 O -0.1453(3) -0.5450(3) -0.1853(5) 0.0509(19) Uani 1 1 d . . . . .
O42 O -0.1395(2) -0.5114(2) -0.7107(4) 0.0349(14) Uani 1 1 d . . . . .
O43 O -0.1227(7) -0.7232(5) -0.3135(14) 0.182(8) Uani 1 1 d . . . . .
O44 O -0.2089(3) -0.4291(2) -0.4511(5) 0.0460(17) Uani 1 1 d . . . . .
N1 N -0.0390(4) -0.5837(3) -1.1353(6) 0.047(2) Uani 1 1 d . . . . .
H1A H -0.012377 -0.564397 -1.137895 0.056 Uiso 1 1 d R U . . .
H1B H -0.027451 -0.612239 -1.147400 0.056 Uiso 1 1 d R U . . .
N2 N -0.2002(6) -0.8543(3) -0.9089(9) 0.092(5) Uani 1 1 d . . . . .
H2A H -0.225676 -0.875073 -0.906821 0.110 Uiso 1 1 d R U . . .
H2B H -0.203702 -0.837892 -0.961924 0.110 Uiso 1 1 d R U . . .
N3 N -0.5142(6) -0.3523(5) -0.2020(16) 0.132(7) Uani 1 1 d . . . . .
H3A H -0.540305 -0.351297 -0.241018 0.159 Uiso 1 1 d R U . . .
H3B H -0.524789 -0.361161 -0.145958 0.159 Uiso 1 1 d R U . . .
N4 N 0.1535(4) -0.6355(4) -0.3805(11) 0.083(4) Uani 1 1 d . . . . .
H4A H 0.158433 -0.665781 -0.376494 0.100 Uiso 1 1 d R U . . .
H4B H 0.170073 -0.624567 -0.429812 0.100 Uiso 1 1 d R U . . .
N5 N -0.0827(6) -0.2544(5) -0.7120(11) 0.108(5) Uani 1 1 d . . . . .
H5A H -0.067930 -0.261639 -0.765926 0.129 Uiso 1 1 d R U . . .
H5B H -0.107192 -0.233900 -0.722642 0.129 Uiso 1 1 d R U . . .
N6 N -0.4370(5) -0.5182(5) -1.1041(8) 0.092(4) Uani 1 1 d D . . . .
H6A H -0.422013 -0.537978 -1.143342 0.111 Uiso 1 1 d DR U . . .
H6B H -0.470163 -0.524048 -1.103342 0.111 Uiso 1 1 d DR U . . .
N7 N -0.6049(5) -0.7250(5) -0.5394(15) 0.129(6) Uani 1 1 d D . . . .
H7A H -0.614701 -0.750025 -0.506414 0.155 Uiso 1 1 d DR U . . .
H7B H -0.628744 -0.703104 -0.532722 0.155 Uiso 1 1 d DR U . . .
N8 N -0.3041(6) -0.7466(5) 0.1258(9) 0.094(4) Uani 1 1 d . . . . .
H8A H -0.329630 -0.766459 0.113884 0.113 Uiso 1 1 d R U . . .
H8B H -0.278650 -0.764132 0.149310 0.113 Uiso 1 1 d R U . . .
C1 C -0.2139(4) -0.7591(3) -0.6885(7) 0.040(2) Uani 1 1 d . . . . .
C2 C -0.3603(4) -0.5667(4) -0.9118(9) 0.054(3) Uani 1 1 d . . . . .
H2 H -0.337874 -0.592131 -0.900628 0.065 Uiso 1 1 calc R U . . .
C3 C -0.4542(5) -0.4560(4) -0.3166(10) 0.066(4) Uani 1 1 d . . . . .
H3 H -0.463849 -0.482990 -0.351013 0.079 Uiso 1 1 calc R U . . .
C4 C -0.3671(4) -0.5339(3) -0.8435(6) 0.035(2) Uani 1 1 d . . . . .
C5 C -0.2488(6) -0.7366(7) -0.0093(11) 0.090(5) Uani 1 1 d . . . . .
H5 H -0.226668 -0.759919 0.015108 0.108 Uiso 1 1 calc R U . . .
C6 C -0.1070(4) -0.5754(3) -0.8708(6) 0.034(2) Uani 1 1 d . . . . .
C7 C -0.3893(5) -0.4066(4) -0.2529(11) 0.072(4) Uani 1 1 d . . . . .
H7 H -0.354227 -0.400452 -0.240878 0.086 Uiso 1 1 calc R U . . .
C8 C -0.0018(4) -0.6094(3) -0.4103(7) 0.042(2) Uani 1 1 d . . . . .
C9 C -0.4245(6) -0.3771(5) -0.2204(12) 0.090(6) Uani 1 1 d . . . . .
H9 H -0.413861 -0.350286 -0.186522 0.108 Uiso 1 1 calc R U . . .
C10 C 0.1037(5) -0.6267(4) -0.3919(12) 0.066(4) Uani 1 1 d . . . . .
C11 C -0.1714(6) -0.7855(5) -0.8313(10) 0.076(4) Uani 1 1 d . . . . .
H11 H -0.145682 -0.781491 -0.877886 0.091 Uiso 1 1 calc R U . . .
C12 C -0.0390(4) -0.5539(4) -0.9773(8) 0.046(2) Uani 1 1 d . . . . .
H12 H -0.007906 -0.537937 -0.989528 0.056 Uiso 1 1 calc R U . . .
C13 C -0.5134(3) -0.7340(2) -0.5371(7) 0.063(4) Uani 1 1 d G . . . .
H13 H -0.517717 -0.762444 -0.570342 0.076 Uiso 1 1 calc R U . . .
C48 C -0.4646(3) -0.7161(2) -0.5229(6) 0.054(3) Uani 1 1 d G . . . .
H48 H -0.435706 -0.732362 -0.546322 0.065 Uiso 1 1 calc R U . . .
C28 C -0.4582(2) -0.6745(3) -0.4743(6) 0.050(3) Uani 1 1 d G . . . .
C17 C -0.5006(3) -0.6507(3) -0.4399(9) 0.123(9) Uani 1 1 d G . . . .
H17 H -0.496203 -0.622229 -0.406698 0.148 Uiso 1 1 calc R U . . .
C23 C -0.5493(3) -0.6686(4) -0.4542(11) 0.153(11) Uani 1 1 d G . . . .
H23 H -0.578215 -0.652310 -0.430718 0.183 Uiso 1 1 calc R U . . .
C21 C -0.5557(2) -0.7102(4) -0.5028(10) 0.129(6) Uani 1 1 d G . . . .
C14 C -0.4005(4) -0.4963(3) -0.8595(8) 0.047(3) Uani 1 1 d . . . . .
H14 H -0.405817 -0.473837 -0.811278 0.057 Uiso 1 1 calc R U . . .
C15 C -0.4906(5) -0.4270(5) -0.2801(13) 0.091(6) Uani 1 1 d . . . . .
H15 H -0.525540 -0.435623 -0.285133 0.109 Uiso 1 1 calc R U . . .
C16 C -0.0612(4) -0.5498(4) -0.8885(8) 0.048(3) Uani 1 1 d . . . . .
H16 H -0.046392 -0.530568 -0.841357 0.058 Uiso 1 1 calc R U . . .
C18 C -0.4023(4) -0.4455(4) -0.3029(7) 0.043(2) Uani 1 1 d . . . . .
C19 C -0.1504(8) -0.2957(5) -0.6396(15) 0.110(7) Uani 1 1 d . . . . .
H19 H -0.169162 -0.267400 -0.637385 0.132 Uiso 1 1 calc R U . . .
C20 C -0.4254(5) -0.4916(4) -0.9446(9) 0.059(3) Uani 1 1 d . . . . .
H20 H -0.448204 -0.466354 -0.954892 0.071 Uiso 1 1 calc R U . . .
C22 C -0.1444(4) -0.3747(3) -0.5869(8) 0.046(3) Uani 1 1 d . . . . .
C24 C 0.0316(5) -0.5743(4) -0.3825(11) 0.061(3) Uani 1 1 d . . . . .
H24 H 0.018179 -0.544189 -0.369629 0.074 Uiso 1 1 calc R U . . .
C25 C -0.1785(4) -0.7513(4) -0.7602(10) 0.062(3) Uani 1 1 d . . . . .
H25 H -0.159149 -0.723326 -0.761291 0.074 Uiso 1 1 calc R U . . .
C26 C 0.0833(5) -0.5814(4) -0.3731(13) 0.073(4) Uani 1 1 d . . . . .
H26 H 0.105083 -0.556639 -0.354386 0.088 Uiso 1 1 calc R U . . .
C27 C -0.2024(7) -0.8247(4) -0.8321(11) 0.079(5) Uani 1 1 d . . . . .
C29 C -0.0963(6) -0.3751(6) -0.6240(13) 0.090(5) Uani 1 1 d . . . . .
H29 H -0.077096 -0.403176 -0.625643 0.108 Uiso 1 1 calc R U . . .
C30 C -0.1052(5) -0.6065(4) -1.0271(8) 0.052(3) Uani 1 1 d . . . . .
H30 H -0.119918 -0.625994 -1.073846 0.063 Uiso 1 1 calc R U . . .
C31 C 0.0176(4) -0.6525(4) -0.4255(9) 0.056(3) Uani 1 1 d . . . . .
H31 H -0.004225 -0.677368 -0.443601 0.067 Uiso 1 1 calc R U . . .
C32 C -0.4169(5) -0.5243(5) -1.0151(9) 0.068(4) Uani 1 1 d . . . . .
C33 C -0.2406(6) -0.7991(4) -0.6893(10) 0.073(4) Uani 1 1 d . . . . .
H33 H -0.264482 -0.805357 -0.640598 0.088 Uiso 1 1 calc R U . . .
C34 C -0.1273(4) -0.6040(4) -0.9409(8) 0.045(2) Uani 1 1 d . . . . .
H34 H -0.156961 -0.621928 -0.928075 0.054 Uiso 1 1 calc R U . . .
C35 C -0.4782(6) -0.3849(5) -0.2355(12) 0.087(5) Uani 1 1 d . . . . .
C36 C 0.0691(5) -0.6601(4) -0.4145(11) 0.065(4) Uani 1 1 d . . . . .
H36 H 0.081335 -0.690985 -0.423298 0.078 Uiso 1 1 calc R U . . .
C37 C -0.2334(8) -0.8310(4) -0.7601(12) 0.095(6) Uani 1 1 d . . . . .
H37 H -0.251884 -0.859395 -0.756950 0.114 Uiso 1 1 calc R U . . .
C38 C -0.2913(6) -0.7251(5) 0.0417(10) 0.075(4) Uani 1 1 d . . . . .
C39 C -0.2362(5) -0.7164(6) -0.0937(11) 0.084(5) Uani 1 1 d . . . . .
H39 H -0.206442 -0.725729 -0.126935 0.101 Uiso 1 1 calc R U . . .
C40 C -0.0608(4) -0.5808(4) -1.0490(7) 0.042(2) Uani 1 1 d . . . . .
C41 C -0.0753(5) -0.3330(5) -0.6601(14) 0.088(5) Uani 1 1 d . . . . .
H41 H -0.039943 -0.332235 -0.675131 0.106 Uiso 1 1 calc R U . . .
C42 C -0.2665(5) -0.6834(4) -0.1279(8) 0.053(3) Uani 1 1 d . . . . .
C43 C -0.3854(5) -0.5636(5) -0.9971(9) 0.071(4) Uani 1 1 d . . . . .
H43 H -0.381749 -0.587378 -1.043025 0.085 Uiso 1 1 calc R U . . .
C44 C -0.3235(7) -0.6917(5) 0.0046(11) 0.087(5) Uani 1 1 d . . . . .
H44 H -0.354225 -0.683559 0.036000 0.104 Uiso 1 1 calc R U . . .
C45 C -0.1733(7) -0.3352(5) -0.6082(13) 0.085(5) Uani 1 1 d . . . . .
H45 H -0.209344 -0.335948 -0.600500 0.102 Uiso 1 1 calc R U . . .
C46 C -0.1028(6) -0.2948(5) -0.6737(11) 0.072(4) Uani 1 1 d . . . . .
C47 C -0.3102(6) -0.6706(4) -0.0780(9) 0.066(4) Uani 1 1 d . . . . .
H47 H -0.331395 -0.646576 -0.102228 0.079 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
As1 Na2 3.326(4) . ?
As1 O7 1.667(6) . ?
As1 O14 1.698(6) . ?
As1 O15 1.639(6) . ?
As1 C4 1.889(8) . ?
As2 V2 2.8923(19) . ?
As2 V5 2.9312(19) . ?
As2 V7 2.924(2) . ?
As2 V8 2.9106(19) . ?
As2 O20 1.838(6) . ?
As2 O22 1.782(6) . ?
As2 O32 1.815(7) . ?
As2 O38 1.790(7) . ?
As2 C28 1.885(5) . ?
As3 Na2 3.249(4) . ?
As3 O9 1.691(7) . ?
As3 O29 1.660(7) . ?
As3 O31 1.659(7) . ?
As3 C18 1.866(10) . ?
As4 V1 2.9247(18) . ?
As4 V4 2.8866(18) . ?
As4 V6 2.9127(18) . ?
As4 V10 2.9286(18) . ?
As4 O1 1.801(6) . ?
As4 O6 1.810(6) . ?
As4 O16 1.825(6) . ?
As4 O42 1.814(6) . ?
As4 C6 1.901(9) . ?
As5 Na1 3.292(4) . ?
As5 O17 1.682(7) . ?
As5 O24 1.657(6) . ?
As5 O36 1.684(7) . ?
As5 C8 1.894(11) . ?
As6 Na1 3.468(4) . ?
As6 O4 1.725(6) . ?
As6 O18 1.677(7) . ?
As6 O35 1.634(7) . ?
As6 C1 1.886(9) . ?
As7 Na1 3.187(4) . ?
As7 O19 1.704(7) . ?
As7 O27 1.694(7) . ?
As7 O39 1.670(6) . ?
As7 C42 1.895(11) . ?
As8 Na2 3.369(4) . ?
As8 O12 1.679(6) . ?
As8 O26 1.706(6) . ?
As8 O44 1.674(7) . ?
As8 C22 1.900(10) . ?
V1 O6 2.008(6) . ?
V1 O12 1.925(6) . ?
V1 O13 1.602(7) . ?
V1 O24 1.954(7) . ?
V1 O42 1.982(6) . ?
V2 O2 1.589(7) . ?
V2 O22 1.979(7) . ?
V2 O27 1.937(7) . ?
V2 O31 1.946(7) . ?
V2 O38 2.004(7) . ?
V3 V9 3.084(3) . ?
V3 Na2 3.505(4) . ?
V3 O8 2.457(7) . ?
V3 O25 1.991(7) . ?
V3 O29 2.053(7) . ?
V3 O30 1.958(7) . ?
V3 O33 1.590(7) . ?
V3 O44 1.991(7) . ?
V4 V8 2.964(2) . ?
V4 O1 1.990(6) . ?
V4 O4 2.015(6) . ?
V4 O14 2.029(7) . ?
V4 O16 1.990(6) . ?
V4 O28 1.608(7) . ?
V5 O5 1.614(7) . ?
V5 O9 1.930(7) . ?
V5 O15 1.966(7) . ?
V5 O20 1.999(6) . ?
V5 O22 1.996(7) . ?
V6 Na1 3.531(4) . ?
V6 O1 2.000(6) . ?
V6 O6 1.986(6) . ?
V6 O18 1.958(7) . ?
V6 O36 1.929(7) . ?
V6 O37 1.593(7) . ?
V7 O19 1.926(8) . ?
V7 O32 1.987(7) . ?
V7 O35 1.990(7) . ?
V7 O38 2.009(7) . ?
V7 O40 1.577(7) . ?
V8 O4 1.991(6) . ?
V8 O11 1.601(7) . ?
V8 O14 2.012(6) . ?
V8 O20 1.955(7) . ?
V8 O32 2.000(7) . ?
V9 Na1 3.398(5) . ?
V9 O10 2.437(7) . ?
V9 O17 2.027(8) . ?
V9 O25 2.016(7) . ?
V9 O30 1.990(6) . ?
V9 O39 2.031(6) . ?
V9 O41 1.600(7) . ?
V10 Na2 3.552(4) . ?
V10 O7 1.975(7) . ?
V10 O16 1.982(6) . ?
V10 O23 1.590(7) . ?
V10 O26 1.915(7) . ?
V10 O42 2.018(6) . ?
S1 O3 1.484(7) . ?
S1 O8 1.462(7) . ?
S1 O10 1.486(7) . ?
S1 O34 1.502(7) . ?
Na1 O10 2.349(8) . ?
Na1 O17 2.791(8) . ?
Na1 O18 2.471(8) . ?
Na1 O19 2.486(8) . ?
Na1 O36 2.471(8) . ?
Na1 O39 2.612(9) . ?
Na1 O43 2.336(13) . ?
Na2 O7 2.532(9) . ?
Na2 O8 2.385(8) . ?
Na2 O9 2.498(8) . ?
Na2 O15 2.881(9) . ?
Na2 O21 2.365(12) . ?
Na2 O26 2.473(8) . ?
Na2 O29 2.682(8) . ?
Na2 O44 2.906(9) . ?
N1 H1A 0.8902 . ?
N1 H1B 0.8899 . ?
N1 C40 1.354(12) . ?
N2 H2A 0.8953 . ?
N2 H2B 0.8920 . ?
N2 C27 1.383(17) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8803 . ?
N3 C35 1.411(17) . ?
N4 H4A 0.8799 . ?
N4 H4B 0.8808 . ?
N4 C10 1.339(15) . ?
N5 H5A 0.8827 . ?
N5 H5B 0.8833 . ?
N5 C46 1.383(16) . ?
N6 H6A 0.8853 . ?
N6 H6B 0.8854 . ?
N6 C32 1.379(15) . ?
N7 H7A 0.8943 . ?
N7 H7B 0.8927 . ?
N7 C21 1.453(14) . ?
N8 H8A 0.8944 . ?
N8 H8B 0.8989 . ?
N8 C38 1.386(17) . ?
C1 C25 1.396(16) . ?
C1 C33 1.342(15) . ?
C2 H2 0.9500 . ?
C2 C4 1.363(14) . ?
C2 C43 1.381(16) . ?
C3 H3 0.9500 . ?
C3 C15 1.370(17) . ?
C3 C18 1.404(15) . ?
C4 C14 1.407(13) . ?
C5 H5 0.9500 . ?
C5 C38 1.37(2) . ?
C5 C39 1.371(19) . ?
C6 C16 1.430(14) . ?
C6 C34 1.395(14) . ?
C7 H7 0.9500 . ?
C7 C9 1.334(18) . ?
C7 C18 1.366(16) . ?
C8 C24 1.393(14) . ?
C8 C31 1.354(15) . ?
C9 H9 0.9500 . ?
C9 C35 1.44(2) . ?
C10 C26 1.430(16) . ?
C10 C36 1.358(16) . ?
C11 H11 0.9500 . ?
C11 C25 1.419(17) . ?
C11 C27 1.39(2) . ?
C12 H12 0.9500 . ?
C12 C16 1.393(15) . ?
C12 C40 1.400(15) . ?
C13 H13 0.9500 . ?
C13 C48 1.3900 . ?
C13 C21 1.3900 . ?
C48 H48 0.9500 . ?
C48 C28 1.3900 . ?
C28 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C21 1.3900 . ?
C14 H14 0.9500 . ?
C14 C20 1.381(16) . ?
C15 H15 0.9500 . ?
C15 C35 1.402(18) . ?
C16 H16 0.9500 . ?
C19 H19 0.9500 . ?
C19 C45 1.36(2) . ?
C19 C46 1.34(2) . ?
C20 H20 0.9500 . ?
C20 C32 1.390(16) . ?
C22 C29 1.365(19) . ?
C22 C45 1.396(18) . ?
C24 H24 0.9500 . ?
C24 C26 1.376(16) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C37 1.32(2) . ?
C29 H29 0.9500 . ?
C29 C41 1.42(2) . ?
C30 H30 0.9500 . ?
C30 C34 1.356(16) . ?
C30 C40 1.411(16) . ?
C31 H31 0.9500 . ?
C31 C36 1.375(16) . ?
C32 C43 1.419(17) . ?
C33 H33 0.9500 . ?
C33 C37 1.372(19) . ?
C34 H34 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C44 1.38(2) . ?
C39 H39 0.9500 . ?
C39 C42 1.327(18) . ?
C41 H41 0.9500 . ?
C41 C46 1.33(2) . ?
C42 C47 1.395(18) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C47 1.364(18) . ?
C45 H45 0.9500 . ?
C47 H47 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
O7 As1 Na2 47.9(3) . . ?
O7 As1 O14 109.4(3) . . ?
O7 As1 C4 113.5(4) . . ?
O14 As1 Na2 111.0(2) . . ?
O14 As1 C4 108.0(3) . . ?
O15 As1 Na2 60.0(3) . . ?
O15 As1 O7 105.4(4) . . ?
O15 As1 O14 111.5(3) . . ?
O15 As1 C4 109.2(4) . . ?
C4 As1 Na2 140.7(3) . . ?
V2 As2 V5 80.56(5) . . ?
V2 As2 V7 82.56(6) . . ?
V2 As2 V8 125.07(6) . . ?
V7 As2 V5 135.91(6) . . ?
V8 As2 V5 79.12(5) . . ?
V8 As2 V7 77.98(5) . . ?
O20 As2 V2 117.35(19) . . ?
O20 As2 V5 42.26(19) . . ?
O20 As2 V7 117.9(2) . . ?
O20 As2 V8 41.4(2) . . ?
O20 As2 C28 104.7(4) . . ?
O22 As2 V2 42.3(2) . . ?
O22 As2 V5 41.8(2) . . ?
O22 As2 V7 121.8(2) . . ?
O22 As2 V8 114.8(2) . . ?
O22 As2 O20 83.8(3) . . ?
O22 As2 O32 145.4(3) . . ?
O22 As2 O38 85.4(3) . . ?
O22 As2 C28 107.1(3) . . ?
O32 As2 V2 120.5(2) . . ?
O32 As2 V5 121.0(2) . . ?
O32 As2 V7 41.9(2) . . ?
O32 As2 V8 42.7(2) . . ?
O32 As2 O20 83.5(3) . . ?
O32 As2 C28 107.2(3) . . ?
O38 As2 V2 43.2(2) . . ?
O38 As2 V5 120.3(2) . . ?
O38 As2 V7 42.5(2) . . ?
O38 As2 V8 113.7(2) . . ?
O38 As2 O20 140.7(3) . . ?
O38 As2 O32 84.3(3) . . ?
O38 As2 C28 114.6(4) . . ?
C28 As2 V2 117.8(2) . . ?
C28 As2 V5 107.7(3) . . ?
C28 As2 V7 116.2(3) . . ?
C28 As2 V8 116.9(3) . . ?
O9 As3 Na2 49.3(2) . . ?
O9 As3 C18 108.0(4) . . ?
O29 As3 Na2 55.5(3) . . ?
O29 As3 O9 104.7(3) . . ?
O29 As3 C18 108.6(4) . . ?
O31 As3 Na2 126.5(3) . . ?
O31 As3 O9 111.5(3) . . ?
O31 As3 O29 112.8(4) . . ?
O31 As3 C18 111.0(4) . . ?
C18 As3 Na2 122.3(3) . . ?
V1 As4 V10 80.65(5) . . ?
V4 As4 V1 127.61(5) . . ?
V4 As4 V6 79.37(5) . . ?
V4 As4 V10 78.37(5) . . ?
V6 As4 V1 80.79(5) . . ?
V6 As4 V10 132.64(6) . . ?
O1 As4 V1 119.9(2) . . ?
O1 As4 V4 42.91(19) . . ?
O1 As4 V6 42.6(2) . . ?
O1 As4 V10 119.6(2) . . ?
O1 As4 O6 84.7(3) . . ?
O1 As4 O16 85.5(3) . . ?
O1 As4 O42 144.5(3) . . ?
O1 As4 C6 105.4(3) . . ?
O6 As4 V1 42.57(19) . . ?
O6 As4 V4 116.6(2) . . ?
O6 As4 V6 42.15(19) . . ?
O6 As4 V10 119.7(2) . . ?
O6 As4 O16 145.1(3) . . ?
O6 As4 O42 84.3(3) . . ?
O6 As4 C6 109.1(4) . . ?
O16 As4 V1 119.37(19) . . ?
O16 As4 V4 43.03(18) . . ?
O16 As4 V6 120.7(2) . . ?
O16 As4 V10 41.71(18) . . ?
O16 As4 C6 105.8(4) . . ?
O42 As4 V1 41.7(2) . . ?
O42 As4 V4 116.3(2) . . ?
O42 As4 V6 119.2(2) . . ?
O42 As4 V10 42.8(2) . . ?
O42 As4 O16 84.5(3) . . ?
O42 As4 C6 110.0(3) . . ?
C6 As4 V1 116.1(3) . . ?
C6 As4 V4 116.3(3) . . ?
C6 As4 V6 113.0(3) . . ?
C6 As4 V10 114.3(3) . . ?
O17 As5 Na1 57.9(3) . . ?
O17 As5 O36 104.7(3) . . ?
O17 As5 C8 111.0(4) . . ?
O24 As5 Na1 125.1(2) . . ?
O24 As5 O17 111.1(4) . . ?
O24 As5 O36 114.0(3) . . ?
O24 As5 C8 108.5(4) . . ?
O36 As5 Na1 47.0(3) . . ?
O36 As5 C8 107.4(4) . . ?
C8 As5 Na1 125.9(3) . . ?
O4 As6 Na1 108.8(2) . . ?
O4 As6 C1 109.1(4) . . ?
O18 As6 Na1 41.4(2) . . ?
O18 As6 O4 106.5(3) . . ?
O18 As6 C1 110.7(4) . . ?
O35 As6 Na1 69.7(3) . . ?
O35 As6 O4 109.0(3) . . ?
O35 As6 O18 109.3(4) . . ?
O35 As6 C1 112.1(4) . . ?
C1 As6 Na1 138.6(3) . . ?
O19 As7 Na1 50.7(3) . . ?
O19 As7 C42 111.0(4) . . ?
O27 As7 Na1 122.6(2) . . ?
O27 As7 O19 112.0(3) . . ?
O27 As7 C42 106.8(5) . . ?
O39 As7 Na1 54.9(3) . . ?
O39 As7 O19 105.5(4) . . ?
O39 As7 O27 108.9(3) . . ?
O39 As7 C42 112.8(4) . . ?
C42 As7 Na1 130.6(4) . . ?
O12 As8 Na2 123.6(2) . . ?
O12 As8 O26 111.8(3) . . ?
O12 As8 C22 106.7(4) . . ?
O26 As8 Na2 44.9(3) . . ?
O26 As8 C22 108.4(4) . . ?
O44 As8 Na2 59.6(3) . . ?
O44 As8 O12 111.5(3) . . ?
O44 As8 O26 104.4(4) . . ?
O44 As8 C22 114.1(4) . . ?
C22 As8 Na2 128.3(4) . . ?
O6 V1 As4 37.56(17) . . ?
O12 V1 As4 121.6(2) . . ?
O12 V1 O6 143.9(3) . . ?
O12 V1 O24 83.7(3) . . ?
O12 V1 O42 90.8(3) . . ?
O13 V1 As4 109.1(3) . . ?
O13 V1 O6 106.1(3) . . ?
O13 V1 O12 109.6(3) . . ?
O13 V1 O24 107.4(3) . . ?
O13 V1 O42 104.8(3) . . ?
O24 V1 As4 122.9(2) . . ?
O24 V1 O6 90.6(3) . . ?
O24 V1 O42 147.3(3) . . ?
O42 V1 As4 37.54(18) . . ?
O42 V1 O6 75.1(3) . . ?
O2 V2 As2 111.4(3) . . ?
O2 V2 O22 109.1(3) . . ?
O2 V2 O27 110.0(3) . . ?
O2 V2 O31 106.3(4) . . ?
O2 V2 O38 106.0(3) . . ?
O22 V2 As2 37.29(19) . . ?
O22 V2 O38 74.9(3) . . ?
O27 V2 As2 119.3(2) . . ?
O27 V2 O22 140.5(3) . . ?
O27 V2 O31 82.8(3) . . ?
O27 V2 O38 89.3(3) . . ?
O31 V2 As2 123.6(2) . . ?
O31 V2 O22 91.5(3) . . ?
O31 V2 O38 147.6(3) . . ?
O38 V2 As2 37.7(2) . . ?
V9 V3 Na2 124.30(8) . . ?
O8 V3 V9 81.47(16) . . ?
O8 V3 Na2 42.83(16) . . ?
O25 V3 V9 40.0(2) . . ?
O25 V3 Na2 114.3(2) . . ?
O25 V3 O8 81.5(2) . . ?
O25 V3 O29 95.4(3) . . ?
O25 V3 O44 164.1(3) . . ?
O29 V3 V9 133.1(2) . . ?
O29 V3 Na2 49.7(2) . . ?
O29 V3 O8 77.2(2) . . ?
O30 V3 V9 39.03(19) . . ?
O30 V3 Na2 116.0(2) . . ?
O30 V3 O8 84.0(2) . . ?
O30 V3 O25 79.0(3) . . ?
O30 V3 O29 161.0(3) . . ?
O30 V3 O44 93.9(3) . . ?
O33 V3 V9 100.8(3) . . ?
O33 V3 Na2 134.8(3) . . ?
O33 V3 O8 175.5(4) . . ?
O33 V3 O25 97.7(3) . . ?
O33 V3 O29 98.4(4) . . ?
O33 V3 O30 100.3(4) . . ?
O33 V3 O44 97.6(3) . . ?
O44 V3 V9 131.7(2) . . ?
O44 V3 Na2 56.0(2) . . ?
O44 V3 O8 83.6(3) . . ?
O44 V3 O29 86.8(3) . . ?
As4 V4 V8 153.04(7) . . ?
O1 V4 As4 38.02(17) . . ?
O1 V4 V8 135.81(19) . . ?
O1 V4 O4 95.2(3) . . ?
O1 V4 O14 157.7(3) . . ?
O1 V4 O16 76.4(2) . . ?
O4 V4 As4 127.68(19) . . ?
O4 V4 V8 41.96(18) . . ?
O4 V4 O14 83.7(3) . . ?
O14 V4 As4 129.18(18) . . ?
O14 V4 V8 42.58(18) . . ?
O16 V4 As4 38.74(18) . . ?
O16 V4 V8 136.9(2) . . ?
O16 V4 O4 156.9(3) . . ?
O16 V4 O14 96.0(3) . . ?
O28 V4 As4 109.7(3) . . ?
O28 V4 V8 97.2(3) . . ?
O28 V4 O1 103.0(3) . . ?
O28 V4 O4 101.3(3) . . ?
O28 V4 O14 99.0(3) . . ?
O28 V4 O16 101.5(3) . . ?
O5 V5 As2 108.0(3) . . ?
O5 V5 O9 111.5(3) . . ?
O5 V5 O15 103.4(4) . . ?
O5 V5 O20 109.4(3) . . ?
O5 V5 O22 104.3(4) . . ?
O9 V5 As2 122.0(2) . . ?
O9 V5 O15 83.9(3) . . ?
O9 V5 O20 139.0(3) . . ?
O9 V5 O22 92.7(3) . . ?
O15 V5 As2 125.43(19) . . ?
O15 V5 O20 89.6(3) . . ?
O15 V5 O22 151.4(3) . . ?
O20 V5 As2 38.19(19) . . ?
O22 V5 As2 36.54(18) . . ?
O22 V5 O20 74.5(3) . . ?
As4 V6 Na1 127.68(9) . . ?
O1 V6 As4 37.51(17) . . ?
O1 V6 Na1 118.8(2) . . ?
O6 V6 As4 37.71(18) . . ?
O6 V6 Na1 118.3(2) . . ?
O6 V6 O1 75.2(2) . . ?
O18 V6 As4 123.0(2) . . ?
O18 V6 Na1 42.5(2) . . ?
O18 V6 O1 91.4(3) . . ?
O18 V6 O6 146.2(3) . . ?
O36 V6 As4 124.7(2) . . ?
O36 V6 Na1 42.3(2) . . ?
O36 V6 O1 148.2(3) . . ?
O36 V6 O6 92.5(3) . . ?
O36 V6 O18 82.7(3) . . ?
O37 V6 As4 110.3(3) . . ?
O37 V6 Na1 122.0(3) . . ?
O37 V6 O1 105.7(3) . . ?
O37 V6 O6 107.1(3) . . ?
O37 V6 O18 106.3(3) . . ?
O37 V6 O36 106.0(3) . . ?
O19 V7 As2 121.3(2) . . ?
O19 V7 O32 139.8(3) . . ?
O19 V7 O35 88.4(3) . . ?
O19 V7 O38 91.9(3) . . ?
O32 V7 As2 37.61(19) . . ?
O32 V7 O35 89.0(3) . . ?
O32 V7 O38 74.5(3) . . ?
O35 V7 As2 124.9(2) . . ?
O35 V7 O38 154.6(3) . . ?
O38 V7 As2 37.0(2) . . ?
O40 V7 As2 108.5(3) . . ?
O40 V7 O19 110.6(4) . . ?
O40 V7 O32 109.3(4) . . ?
O40 V7 O35 100.4(4) . . ?
O40 V7 O38 103.3(3) . . ?
As2 V8 V4 148.74(7) . . ?
O4 V8 As2 125.74(19) . . ?
O4 V8 V4 42.58(17) . . ?
O4 V8 O14 84.8(3) . . ?
O4 V8 O32 95.4(3) . . ?
O11 V8 As2 111.3(3) . . ?
O11 V8 V4 100.0(3) . . ?
O11 V8 O4 103.5(3) . . ?
O11 V8 O14 100.9(3) . . ?
O11 V8 O20 103.5(3) . . ?
O11 V8 O32 102.5(3) . . ?
O14 V8 As2 125.59(19) . . ?
O14 V8 V4 43.04(18) . . ?
O20 V8 As2 38.42(19) . . ?
O20 V8 V4 133.4(2) . . ?
O20 V8 O4 152.8(3) . . ?
O20 V8 O14 92.9(3) . . ?
O20 V8 O32 75.9(3) . . ?
O32 V8 As2 37.97(19) . . ?
O32 V8 V4 136.2(2) . . ?
O32 V8 O14 155.9(3) . . ?
V3 V9 Na1 125.96(9) . . ?
O10 V9 V3 82.22(17) . . ?
O10 V9 Na1 43.74(18) . . ?
O17 V9 V3 133.2(2) . . ?
O17 V9 Na1 55.2(2) . . ?
O17 V9 O10 83.2(3) . . ?
O17 V9 O39 87.0(3) . . ?
O25 V9 V3 39.39(19) . . ?
O25 V9 Na1 115.8(2) . . ?
O25 V9 O10 83.0(3) . . ?
O25 V9 O17 165.3(3) . . ?
O25 V9 O39 94.9(3) . . ?
O30 V9 V3 38.3(2) . . ?
O30 V9 Na1 117.4(2) . . ?
O30 V9 O10 83.6(2) . . ?
O30 V9 O17 96.0(3) . . ?
O30 V9 O25 77.7(3) . . ?
O30 V9 O39 161.0(3) . . ?
O39 V9 V3 132.3(2) . . ?
O39 V9 Na1 50.1(2) . . ?
O39 V9 O10 78.1(2) . . ?
O41 V9 V3 99.1(3) . . ?
O41 V9 Na1 134.9(3) . . ?
O41 V9 O10 177.3(3) . . ?
O41 V9 O17 97.6(4) . . ?
O41 V9 O25 96.5(4) . . ?
O41 V9 O30 98.9(3) . . ?
O41 V9 O39 99.3(3) . . ?
As4 V10 Na2 127.50(8) . . ?
O7 V10 As4 124.66(18) . . ?
O7 V10 Na2 43.9(2) . . ?
O7 V10 O16 91.5(3) . . ?
O7 V10 O42 150.4(3) . . ?
O16 V10 As4 37.79(18) . . ?
O16 V10 Na2 117.6(2) . . ?
O16 V10 O42 75.4(3) . . ?
O23 V10 As4 110.5(3) . . ?
O23 V10 Na2 122.0(3) . . ?
O23 V10 O7 104.6(4) . . ?
O23 V10 O16 107.8(3) . . ?
O23 V10 O26 106.0(3) . . ?
O23 V10 O42 104.6(3) . . ?
O26 V10 As4 124.0(2) . . ?
O26 V10 Na2 41.6(2) . . ?
O26 V10 O7 83.0(3) . . ?
O26 V10 O16 146.0(3) . . ?
O26 V10 O42 93.1(3) . . ?
O42 V10 As4 37.65(18) . . ?
O42 V10 Na2 119.7(2) . . ?
O3 S1 O10 109.3(4) . . ?
O3 S1 O34 109.1(4) . . ?
O8 S1 O3 109.1(4) . . ?
O8 S1 O10 108.4(4) . . ?
O8 S1 O34 110.3(4) . . ?
O10 S1 O34 110.5(4) . . ?
As5 Na1 As6 116.24(12) . . ?
As5 Na1 V6 58.71(7) . . ?
As5 Na1 V9 61.26(8) . . ?
As6 Na1 V6 57.88(7) . . ?
As7 Na1 As5 122.38(13) . . ?
As7 Na1 As6 109.88(12) . . ?
As7 Na1 V6 151.40(14) . . ?
As7 Na1 V9 61.80(8) . . ?
V9 Na1 As6 135.87(13) . . ?
V9 Na1 V6 107.13(11) . . ?
O10 Na1 As5 74.4(2) . . ?
O10 Na1 As6 90.1(2) . . ?
O10 Na1 As7 72.9(2) . . ?
O10 Na1 V6 81.0(2) . . ?
O10 Na1 V9 45.82(19) . . ?
O10 Na1 O17 70.2(2) . . ?
O10 Na1 O18 91.3(3) . . ?
O10 Na1 O19 83.5(3) . . ?
O10 Na1 O36 85.4(3) . . ?
O10 Na1 O39 69.4(2) . . ?
O17 Na1 As5 30.72(15) . . ?
O17 Na1 As6 144.05(19) . . ?
O17 Na1 As7 93.15(19) . . ?
O17 Na1 V6 88.71(18) . . ?
O17 Na1 V9 36.61(16) . . ?
O18 Na1 As5 91.0(2) . . ?
O18 Na1 As6 26.65(16) . . ?
O18 Na1 As7 135.3(2) . . ?
O18 Na1 V6 32.35(16) . . ?
O18 Na1 V9 131.9(2) . . ?
O18 Na1 O17 121.0(3) . . ?
O18 Na1 O19 106.5(3) . . ?
O18 Na1 O36 62.6(2) . . ?
O18 Na1 O39 158.7(3) . . ?
O19 Na1 As5 152.1(2) . . ?
O19 Na1 As6 79.9(2) . . ?
O19 Na1 As7 32.04(17) . . ?
O19 Na1 V6 134.7(2) . . ?
O19 Na1 V9 91.2(2) . . ?
O19 Na1 O17 125.0(3) . . ?
O19 Na1 O39 63.5(2) . . ?
O36 Na1 As5 29.89(17) . . ?
O36 Na1 As6 89.0(2) . . ?
O36 Na1 As7 150.7(2) . . ?
O36 Na1 V6 31.65(17) . . ?
O36 Na1 V9 89.0(2) . . ?
O36 Na1 O17 60.5(2) . . ?
O36 Na1 O19 164.3(3) . . ?
O36 Na1 O39 122.2(3) . . ?
O39 Na1 As5 92.42(18) . . ?
O39 Na1 As6 139.3(2) . . ?
O39 Na1 As7 31.54(15) . . ?
O39 Na1 V6 143.72(19) . . ?
O39 Na1 V9 36.65(14) . . ?
O39 Na1 O17 62.2(2) . . ?
O43 Na1 As5 96.4(5) . . ?
O43 Na1 As6 113.1(6) . . ?
O43 Na1 As7 95.5(5) . . ?
O43 Na1 V6 113.1(5) . . ?
O43 Na1 V9 110.8(6) . . ?
O43 Na1 O10 156.6(6) . . ?
O43 Na1 O17 90.8(6) . . ?
O43 Na1 O18 110.6(6) . . ?
O43 Na1 O19 97.4(5) . . ?
O43 Na1 O36 97.3(5) . . ?
O43 Na1 O39 89.9(5) . . ?
As1 Na2 As8 117.01(12) . . ?
As1 Na2 V3 136.86(12) . . ?
As3 Na2 As1 113.76(12) . . ?
As3 Na2 As8 118.45(12) . . ?
As3 Na2 V3 60.93(8) . . ?
As8 Na2 V3 58.58(7) . . ?
O7 Na2 As1 29.24(15) . . ?
O7 Na2 As3 142.4(2) . . ?
O7 Na2 As8 90.33(19) . . ?
O7 Na2 V3 133.1(2) . . ?
O7 Na2 O15 57.7(2) . . ?
O7 Na2 O29 162.9(3) . . ?
O7 Na2 O44 119.8(3) . . ?
O8 Na2 As1 92.42(19) . . ?
O8 Na2 As3 72.97(19) . . ?
O8 Na2 As8 72.5(2) . . ?
O8 Na2 V3 44.44(18) . . ?
O8 Na2 O7 95.9(3) . . ?
O8 Na2 O9 84.0(3) . . ?
O8 Na2 O15 98.6(2) . . ?
O8 Na2 O26 83.6(3) . . ?
O8 Na2 O29 67.6(2) . . ?
O8 Na2 O44 67.9(2) . . ?
O9 Na2 As1 84.97(18) . . ?
O9 Na2 As3 30.85(16) . . ?
O9 Na2 As8 147.8(2) . . ?
O9 Na2 V3 89.25(19) . . ?
O9 Na2 O7 114.2(3) . . ?
O9 Na2 O15 57.4(2) . . ?
O9 Na2 O29 61.5(2) . . ?
O9 Na2 O44 120.5(2) . . ?
O15 Na2 As1 29.53(13) . . ?
O15 Na2 As3 87.90(17) . . ?
O15 Na2 As8 146.35(19) . . ?
O15 Na2 V3 135.28(19) . . ?
O15 Na2 O44 166.3(2) . . ?
O21 Na2 As1 101.9(4) . . ?
O21 Na2 As3 93.3(5) . . ?
O21 Na2 As8 107.5(4) . . ?
O21 Na2 V3 120.7(4) . . ?
O21 Na2 O7 100.8(4) . . ?
O21 Na2 O8 163.3(5) . . ?
O21 Na2 O9 88.8(5) . . ?
O21 Na2 O15 90.1(4) . . ?
O21 Na2 O26 104.5(5) . . ?
O21 Na2 O29 95.7(5) . . ?
O21 Na2 O44 103.5(4) . . ?
O26 Na2 As1 90.29(18) . . ?
O26 Na2 As3 146.5(2) . . ?
O26 Na2 As8 29.12(16) . . ?
O26 Na2 V3 85.60(19) . . ?
O26 Na2 O7 62.0(2) . . ?
O26 Na2 O9 166.5(3) . . ?
O26 Na2 O15 119.6(2) . . ?
O26 Na2 O29 117.9(3) . . ?
O26 Na2 O44 58.9(2) . . ?
O29 Na2 As1 141.7(2) . . ?
O29 Na2 As3 30.66(15) . . ?
O29 Na2 As8 88.83(19) . . ?
O29 Na2 V3 35.72(17) . . ?
O29 Na2 O15 118.4(2) . . ?
O29 Na2 O44 59.4(2) . . ?
O44 Na2 As1 143.98(19) . . ?
O44 Na2 As3 89.78(17) . . ?
O44 Na2 As8 29.80(14) . . ?
O44 Na2 V3 34.61(14) . . ?
As4 O1 V4 99.1(3) . . ?
As4 O1 V6 99.9(3) . . ?
V4 O1 V6 136.3(3) . . ?
As6 O4 V4 130.1(3) . . ?
As6 O4 V8 134.4(3) . . ?
V8 O4 V4 95.5(3) . . ?
As4 O6 V1 99.9(3) . . ?
As4 O6 V6 100.1(3) . . ?
V6 O6 V1 142.6(3) . . ?
As1 O7 V10 140.1(4) . . ?
As1 O7 Na2 102.9(4) . . ?
V10 O7 Na2 103.4(3) . . ?
S1 O8 V3 134.3(4) . . ?
S1 O8 Na2 133.0(4) . . ?
Na2 O8 V3 92.7(2) . . ?
As3 O9 V5 136.9(4) . . ?
As3 O9 Na2 99.9(3) . . ?
V5 O9 Na2 114.2(3) . . ?
S1 O10 V9 133.5(4) . . ?
S1 O10 Na1 135.8(4) . . ?
Na1 O10 V9 90.4(3) . . ?
As8 O12 V1 139.3(4) . . ?
As1 O14 V4 131.1(4) . . ?
As1 O14 V8 133.9(4) . . ?
V8 O14 V4 94.4(2) . . ?
As1 O15 V5 139.8(4) . . ?
As1 O15 Na2 90.5(4) . . ?
V5 O15 Na2 98.9(3) . . ?
As4 O16 V4 98.2(3) . . ?
As4 O16 V10 100.5(3) . . ?
V10 O16 V4 135.4(4) . . ?
As5 O17 V9 133.4(4) . . ?
As5 O17 Na1 91.3(3) . . ?
V9 O17 Na1 88.2(3) . . ?
As6 O18 V6 137.3(4) . . ?
As6 O18 Na1 112.0(3) . . ?
V6 O18 Na1 105.2(3) . . ?
As7 O19 V7 133.8(4) . . ?
As7 O19 Na1 97.3(3) . . ?
V7 O19 Na1 121.3(3) . . ?
As2 O20 V5 99.5(3) . . ?
As2 O20 V8 100.2(3) . . ?
V8 O20 V5 140.4(4) . . ?
As2 O22 V2 100.4(3) . . ?
As2 O22 V5 101.6(3) . . ?
V2 O22 V5 142.6(3) . . ?
As5 O24 V1 137.8(4) . . ?
V3 O25 V9 100.6(3) . . ?
As8 O26 V10 135.6(4) . . ?
As8 O26 Na2 106.0(3) . . ?
V10 O26 Na2 107.4(3) . . ?
As7 O27 V2 136.9(4) . . ?
As3 O29 V3 134.8(4) . . ?
As3 O29 Na2 93.9(3) . . ?
V3 O29 Na2 94.6(3) . . ?
V3 O30 V9 102.7(3) . . ?
As3 O31 V2 139.0(4) . . ?
As2 O32 V7 100.5(3) . . ?
As2 O32 V8 99.3(3) . . ?
V7 O32 V8 134.1(3) . . ?
As6 O35 V7 138.2(4) . . ?
As5 O36 V6 136.0(4) . . ?
As5 O36 Na1 103.1(3) . . ?
V6 O36 Na1 106.1(3) . . ?
As2 O38 V2 99.2(3) . . ?
As2 O38 V7 100.5(3) . . ?
V2 O38 V7 146.0(4) . . ?
As7 O39 V9 132.1(4) . . ?
As7 O39 Na1 93.6(3) . . ?
V9 O39 Na1 93.2(3) . . ?
As4 O42 V1 100.7(3) . . ?
As4 O42 V10 99.5(3) . . ?
V1 O42 V10 142.5(3) . . ?
As8 O44 V3 133.1(4) . . ?
As8 O44 Na2 90.6(3) . . ?
V3 O44 Na2 89.4(3) . . ?
H1A N1 H1B 107.4 . . ?
C40 N1 H1A 109.3 . . ?
C40 N1 H1B 111.9 . . ?
H2A N2 H2B 107.7 . . ?
C27 N2 H2A 110.6 . . ?
C27 N2 H2B 109.7 . . ?
H3A N3 H3B 109.5 . . ?
C35 N3 H3A 109.3 . . ?
C35 N3 H3B 108.9 . . ?
H4A N4 H4B 109.4 . . ?
C10 N4 H4A 109.7 . . ?
C10 N4 H4B 108.4 . . ?
H5A N5 H5B 109.1 . . ?
C46 N5 H5A 108.2 . . ?
C46 N5 H5B 110.5 . . ?
H6A N6 H6B 108.8 . . ?
C32 N6 H6A 109.1 . . ?
C32 N6 H6B 109.9 . . ?
H7A N7 H7B 107.9 . . ?
C21 N7 H7A 107.7 . . ?
C21 N7 H7B 112.1 . . ?
H8A N8 H8B 105.6 . . ?
C38 N8 H8A 107.5 . . ?
C38 N8 H8B 112.9 . . ?
C25 C1 As6 118.1(8) . . ?
C33 C1 As6 123.4(9) . . ?
C33 C1 C25 118.4(10) . . ?
C4 C2 H2 119.5 . . ?
C4 C2 C43 121.1(10) . . ?
C43 C2 H2 119.5 . . ?
C15 C3 H3 120.3 . . ?
C15 C3 C18 119.5(11) . . ?
C18 C3 H3 120.3 . . ?
C2 C4 As1 123.3(7) . . ?
C2 C4 C14 119.7(9) . . ?
C14 C4 As1 117.0(7) . . ?
C38 C5 H5 118.1 . . ?
C38 C5 C39 123.7(15) . . ?
C39 C5 H5 118.1 . . ?
C16 C6 As4 121.4(7) . . ?
C34 C6 As4 118.8(7) . . ?
C34 C6 C16 119.8(9) . . ?
C9 C7 H7 119.2 . . ?
C9 C7 C18 121.6(13) . . ?
C18 C7 H7 119.2 . . ?
C24 C8 As5 119.7(8) . . ?
C31 C8 As5 122.2(7) . . ?
C31 C8 C24 118.0(10) . . ?
C7 C9 H9 119.1 . . ?
C7 C9 C35 121.7(12) . . ?
C35 C9 H9 119.1 . . ?
N4 C10 C26 120.9(10) . . ?
N4 C10 C36 123.1(11) . . ?
C36 C10 C26 115.9(11) . . ?
C25 C11 H11 120.4 . . ?
C27 C11 H11 120.4 . . ?
C27 C11 C25 119.3(13) . . ?
C16 C12 H12 118.8 . . ?
C16 C12 C40 122.3(10) . . ?
C40 C12 H12 118.8 . . ?
C48 C13 H13 120.0 . . ?
C48 C13 C21 120.0 . . ?
C21 C13 H13 120.0 . . ?
C13 C48 H48 120.0 . . ?
C28 C48 C13 120.0 . . ?
C28 C48 H48 120.0 . . ?
C48 C28 As2 119.9(4) . . ?
C17 C28 As2 119.6(4) . . ?
C17 C28 C48 120.0 . . ?
C28 C17 H17 120.0 . . ?
C23 C17 C28 120.0 . . ?
C23 C17 H17 120.0 . . ?
C17 C23 H23 120.0 . . ?
C17 C23 C21 120.0 . . ?
C21 C23 H23 120.0 . . ?
C13 C21 N7 116.0(9) . . ?
C23 C21 N7 122.4(9) . . ?
C23 C21 C13 120.0 . . ?
C4 C14 H14 119.7 . . ?
C20 C14 C4 120.6(9) . . ?
C20 C14 H14 119.7 . . ?
C3 C15 H15 118.9 . . ?
C3 C15 C35 122.2(13) . . ?
C35 C15 H15 118.9 . . ?
C6 C16 H16 121.1 . . ?
C12 C16 C6 117.8(9) . . ?
C12 C16 H16 121.1 . . ?
C3 C18 As3 118.4(8) . . ?
C7 C18 As3 122.3(9) . . ?
C7 C18 C3 119.3(11) . . ?
C45 C19 H19 118.4 . . ?
C46 C19 H19 118.4 . . ?
C46 C19 C45 123.2(14) . . ?
C14 C20 H20 120.4 . . ?
C14 C20 C32 119.3(10) . . ?
C32 C20 H20 120.4 . . ?
C29 C22 As8 118.0(9) . . ?
C29 C22 C45 115.1(12) . . ?
C45 C22 As8 123.6(10) . . ?
C8 C24 H24 118.7 . . ?
C26 C24 C8 122.5(10) . . ?
C26 C24 H24 118.7 . . ?
C1 C25 C11 119.7(11) . . ?
C1 C25 H25 120.1 . . ?
C11 C25 H25 120.1 . . ?
C10 C26 H26 120.5 . . ?
C24 C26 C10 119.0(10) . . ?
C24 C26 H26 120.5 . . ?
N2 C27 C11 118.7(14) . . ?
C37 C27 N2 123.6(15) . . ?
C37 C27 C11 117.7(14) . . ?
C22 C29 H29 120.4 . . ?
C22 C29 C41 119.2(14) . . ?
C41 C29 H29 120.4 . . ?
C34 C30 H30 119.2 . . ?
C34 C30 C40 121.5(10) . . ?
C40 C30 H30 119.2 . . ?
C8 C31 H31 120.1 . . ?
C8 C31 C36 119.7(10) . . ?
C36 C31 H31 120.1 . . ?
N6 C32 C20 120.9(12) . . ?
N6 C32 C43 119.1(12) . . ?
C20 C32 C43 119.9(11) . . ?
C1 C33 H33 119.8 . . ?
C1 C33 C37 120.3(13) . . ?
C37 C33 H33 119.8 . . ?
C6 C34 H34 119.6 . . ?
C30 C34 C6 120.8(10) . . ?
C30 C34 H34 119.6 . . ?
N3 C35 C9 120.1(13) . . ?
C15 C35 N3 124.5(14) . . ?
C15 C35 C9 115.3(12) . . ?
C10 C36 C31 124.7(11) . . ?
C10 C36 H36 117.7 . . ?
C31 C36 H36 117.7 . . ?
C27 C37 C33 124.2(14) . . ?
C27 C37 H37 117.9 . . ?
C33 C37 H37 117.9 . . ?
C5 C38 N8 123.1(15) . . ?
C5 C38 C44 117.5(14) . . ?
C44 C38 N8 119.3(15) . . ?
C5 C39 H39 120.7 . . ?
C42 C39 C5 118.5(15) . . ?
C42 C39 H39 120.7 . . ?
N1 C40 C12 121.3(10) . . ?
N1 C40 C30 121.0(10) . . ?
C12 C40 C30 117.6(9) . . ?
C29 C41 H41 118.5 . . ?
C46 C41 C29 122.9(14) . . ?
C46 C41 H41 118.5 . . ?
C39 C42 As7 123.4(11) . . ?
C39 C42 C47 119.5(12) . . ?
C47 C42 As7 117.0(9) . . ?
C2 C43 C32 119.2(11) . . ?
C2 C43 H43 120.4 . . ?
C32 C43 H43 120.4 . . ?
C38 C44 H44 120.6 . . ?
C47 C44 C38 118.7(16) . . ?
C47 C44 H44 120.6 . . ?
C19 C45 C22 120.6(16) . . ?
C19 C45 H45 119.7 . . ?
C22 C45 H45 119.7 . . ?
C19 C46 N5 120.9(16) . . ?
C41 C46 N5 122.8(16) . . ?
C41 C46 C19 115.9(13) . . ?
C42 C47 H47 119.0 . . ?
C44 C47 C42 121.9(13) . . ?
C44 C47 H47 119.0 . . ?

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
As1 C4 C14 C20 177.6(10) . . . . ?
As2 C28 C17 C23 172.0(7) . . . . ?
As4 C6 C16 C12 -178.0(8) . . . . ?
As4 C6 C34 C30 176.7(9) . . . . ?
As5 C8 C24 C26 -175.1(12) . . . . ?
As5 C8 C31 C36 176.3(11) . . . . ?
As6 C1 C25 C11 -176.1(10) . . . . ?
As6 C1 C33 C37 174.8(13) . . . . ?
As7 C42 C47 C44 -178.7(12) . . . . ?
As8 C22 C29 C41 175.0(13) . . . . ?
As8 C22 C45 C19 -176.6(14) . . . . ?
V1 As4 O1 V4 114.5(2) . . . . ?
V1 As4 O1 V6 -25.9(3) . . . . ?
V1 As4 O6 V6 148.3(4) . . . . ?
V1 As4 O16 V4 -115.04(19) . . . . ?
V1 As4 O16 V10 24.2(3) . . . . ?
V1 As4 O42 V10 -148.3(4) . . . . ?
V2 As2 O20 V5 -32.5(3) . . . . ?
V2 As2 O20 V8 113.1(2) . . . . ?
V2 As2 O22 V5 149.6(5) . . . . ?
V2 As2 O32 V7 28.2(3) . . . . ?
V2 As2 O32 V8 -110.2(2) . . . . ?
V2 As2 O38 V7 -152.1(4) . . . . ?
V2 As2 C28 C48 -143.7(5) . . . . ?
V2 As2 C28 C17 44.3(6) . . . . ?
V4 As4 O1 V6 -140.4(4) . . . . ?
V4 As4 O6 V1 -117.6(2) . . . . ?
V4 As4 O6 V6 30.6(3) . . . . ?
V4 As4 O16 V10 139.3(4) . . . . ?
V4 As4 O42 V1 118.0(2) . . . . ?
V4 As4 O42 V10 -30.3(3) . . . . ?
V5 As2 O20 V8 145.5(4) . . . . ?
V5 As2 O22 V2 -149.6(5) . . . . ?
V5 As2 O32 V7 125.79(19) . . . . ?
V5 As2 O32 V8 -12.6(3) . . . . ?
V5 As2 O38 V2 25.7(3) . . . . ?
V5 As2 O38 V7 -126.42(19) . . . . ?
V5 As2 C28 C48 127.8(5) . . . . ?
V5 As2 C28 C17 -44.2(6) . . . . ?
V6 As4 O1 V4 140.4(4) . . . . ?
V6 As4 O6 V1 -148.3(4) . . . . ?
V6 As4 O16 V4 -18.1(3) . . . . ?
V6 As4 O16 V10 121.18(19) . . . . ?
V6 As4 O42 V1 25.7(3) . . . . ?
V6 As4 O42 V10 -122.60(19) . . . . ?
V7 As2 O20 V5 -128.73(19) . . . . ?
V7 As2 O20 V8 16.8(3) . . . . ?
V7 As2 O22 V2 -24.6(4) . . . . ?
V7 As2 O22 V5 125.0(2) . . . . ?
V7 As2 O32 V8 -138.4(4) . . . . ?
V7 As2 O38 V2 152.1(4) . . . . ?
V7 As2 C28 C48 -48.1(6) . . . . ?
V7 As2 C28 C17 139.8(5) . . . . ?
V8 As2 O20 V5 -145.5(4) . . . . ?
V8 As2 O22 V2 -115.6(2) . . . . ?
V8 As2 O22 V5 34.0(3) . . . . ?
V8 As2 O32 V7 138.4(4) . . . . ?
V8 As2 O38 V2 116.7(2) . . . . ?
V8 As2 O38 V7 -35.4(3) . . . . ?
V8 As2 C28 C48 41.3(7) . . . . ?
V8 As2 C28 C17 -130.7(6) . . . . ?
V10 As4 O1 V4 18.1(3) . . . . ?
V10 As4 O1 V6 -122.26(19) . . . . ?
V10 As4 O6 V1 -26.1(3) . . . . ?
V10 As4 O6 V6 122.1(2) . . . . ?
V10 As4 O16 V4 -139.3(4) . . . . ?
V10 As4 O42 V1 148.3(4) . . . . ?
Na1 As5 O17 V9 -88.8(5) . . . . ?
Na1 As5 O24 V1 -67.1(7) . . . . ?
Na1 As5 O36 V6 130.7(7) . . . . ?
Na1 As5 C8 C24 -149.3(9) . . . . ?
Na1 As5 C8 C31 33.5(11) . . . . ?
Na1 As6 O4 V4 84.9(4) . . . . ?
Na1 As6 O4 V8 -90.6(5) . . . . ?
Na1 As6 O18 V6 -148.5(8) . . . . ?
Na1 As6 O35 V7 82.4(6) . . . . ?
Na1 As6 C1 C25 -80.6(10) . . . . ?
Na1 As6 C1 C33 103.6(11) . . . . ?
Na1 As7 O19 V7 -147.9(7) . . . . ?
Na1 As7 O27 V2 91.6(6) . . . . ?
Na1 As7 O39 V9 97.6(5) . . . . ?
Na1 As7 C42 C39 10.2(13) . . . . ?
Na1 As7 C42 C47 -172.5(8) . . . . ?
Na2 As1 O7 V10 130.0(8) . . . . ?
Na2 As1 O14 V4 -82.1(4) . . . . ?
Na2 As1 O14 V8 87.0(5) . . . . ?
Na2 As1 O15 V5 -104.5(8) . . . . ?
Na2 As1 C4 C2 156.3(8) . . . . ?
Na2 As1 C4 C14 -22.7(11) . . . . ?
Na2 As3 O9 V5 142.7(8) . . . . ?
Na2 As3 O29 V3 -100.3(6) . . . . ?
Na2 As3 O31 V2 -66.3(8) . . . . ?
Na2 As3 C18 C3 98.2(10) . . . . ?
Na2 As3 C18 C7 -82.1(12) . . . . ?
Na2 As8 O12 V1 71.4(6) . . . . ?
Na2 As8 O26 V10 -137.5(7) . . . . ?
Na2 As8 O44 V3 89.7(6) . . . . ?
Na2 As8 C22 C29 -147.9(11) . . . . ?
Na2 As8 C22 C45 10.6(14) . . . . ?
O1 As4 O6 V1 -147.3(3) . . . . ?
O1 As4 O6 V6 1.0(3) . . . . ?
O1 As4 O16 V4 7.0(3) . . . . ?
O1 As4 O16 V10 146.3(3) . . . . ?
O1 As4 O42 V1 73.6(5) . . . . ?
O1 As4 O42 V10 -74.7(5) . . . . ?
O3 S1 O8 V3 -121.0(6) . . . . ?
O3 S1 O8 Na2 57.2(7) . . . . ?
O3 S1 O10 V9 123.5(5) . . . . ?
O3 S1 O10 Na1 -63.2(7) . . . . ?
O4 As6 O18 V6 -48.6(7) . . . . ?
O4 As6 O18 Na1 99.9(4) . . . . ?
O4 As6 O35 V7 -21.2(7) . . . . ?
O4 As6 C1 C25 74.7(10) . . . . ?
O4 As6 C1 C33 -101.2(11) . . . . ?
O6 As4 O1 V4 139.5(3) . . . . ?
O6 As4 O1 V6 -0.9(3) . . . . ?
O6 As4 O16 V4 -67.1(5) . . . . ?
O6 As4 O16 V10 72.2(5) . . . . ?
O6 As4 O42 V1 1.1(3) . . . . ?
O6 As4 O42 V10 -147.2(3) . . . . ?
O7 As1 O14 V4 -30.9(6) . . . . ?
O7 As1 O14 V8 138.3(5) . . . . ?
O7 As1 O15 V5 -120.5(8) . . . . ?
O7 As1 O15 Na2 -16.0(3) . . . . ?
O7 As1 C4 C2 104.9(10) . . . . ?
O7 As1 C4 C14 -74.2(9) . . . . ?
O8 S1 O10 V9 4.6(7) . . . . ?
O8 S1 O10 Na1 177.9(5) . . . . ?
O9 As3 O29 V3 -102.1(6) . . . . ?
O9 As3 O29 Na2 -1.8(4) . . . . ?
O9 As3 O31 V2 -11.8(8) . . . . ?
O9 As3 C18 C3 45.6(11) . . . . ?
O9 As3 C18 C7 -134.8(11) . . . . ?
O10 S1 O8 V3 -2.1(7) . . . . ?
O10 S1 O8 Na2 176.2(5) . . . . ?
O12 As8 O26 V10 -21.2(7) . . . . ?
O12 As8 O26 Na2 116.3(3) . . . . ?
O12 As8 O44 V3 -27.6(7) . . . . ?
O12 As8 O44 Na2 -117.3(3) . . . . ?
O12 As8 C22 C29 19.1(12) . . . . ?
O12 As8 C22 C45 177.6(11) . . . . ?
O14 As1 O7 V10 28.7(8) . . . . ?
O14 As1 O7 Na2 -101.2(3) . . . . ?
O14 As1 O15 V5 -1.9(9) . . . . ?
O14 As1 O15 Na2 102.6(3) . . . . ?
O14 As1 C4 C2 -16.5(11) . . . . ?
O14 As1 C4 C14 164.4(8) . . . . ?
O15 As1 O7 V10 148.7(7) . . . . ?
O15 As1 O7 Na2 18.8(4) . . . . ?
O15 As1 O14 V4 -147.0(5) . . . . ?
O15 As1 O14 V8 22.1(6) . . . . ?
O15 As1 C4 C2 -138.0(10) . . . . ?
O15 As1 C4 C14 43.0(9) . . . . ?
O16 As4 O1 V4 -7.0(3) . . . . ?
O16 As4 O1 V6 -147.4(3) . . . . ?
O16 As4 O6 V1 -72.9(5) . . . . ?
O16 As4 O6 V6 75.3(5) . . . . ?
O16 As4 O42 V1 148.0(3) . . . . ?
O16 As4 O42 V10 -0.3(3) . . . . ?
O17 As5 O24 V1 -132.0(6) . . . . ?
O17 As5 O36 V6 135.9(6) . . . . ?
O17 As5 O36 Na1 5.2(4) . . . . ?
O17 As5 C8 C24 -84.4(10) . . . . ?
O17 As5 C8 C31 98.5(10) . . . . ?
O18 As6 O4 V4 41.5(5) . . . . ?
O18 As6 O4 V8 -134.1(5) . . . . ?
O18 As6 O35 V7 94.7(7) . . . . ?
O18 As6 C1 C25 -42.2(10) . . . . ?
O18 As6 C1 C33 142.0(11) . . . . ?
O19 As7 O27 V2 35.2(7) . . . . ?
O19 As7 O39 V9 100.9(6) . . . . ?
O19 As7 O39 Na1 3.2(3) . . . . ?
O19 As7 C42 C39 65.8(12) . . . . ?
O19 As7 C42 C47 -116.9(10) . . . . ?
O20 As2 O22 V2 -143.7(3) . . . . ?
O20 As2 O22 V5 5.9(3) . . . . ?
O20 As2 O32 V7 146.2(3) . . . . ?
O20 As2 O32 V8 7.9(3) . . . . ?
O20 As2 O38 V2 76.0(5) . . . . ?
O20 As2 O38 V7 -76.2(5) . . . . ?
O20 As2 C28 C48 83.8(6) . . . . ?
O20 As2 C28 C17 -88.2(6) . . . . ?
O22 As2 O20 V5 -5.8(3) . . . . ?
O22 As2 O20 V8 139.7(3) . . . . ?
O22 As2 O32 V7 77.1(6) . . . . ?
O22 As2 O32 V8 -61.3(6) . . . . ?
O22 As2 O38 V2 1.6(3) . . . . ?
O22 As2 O38 V7 -150.6(3) . . . . ?
O22 As2 C28 C48 171.8(5) . . . . ?
O22 As2 C28 C17 -0.3(7) . . . . ?
O24 As5 O17 V9 30.3(7) . . . . ?
O24 As5 O17 Na1 119.1(3) . . . . ?
O24 As5 O36 V6 14.2(7) . . . . ?
O24 As5 O36 Na1 -116.5(3) . . . . ?
O24 As5 C8 C24 38.0(11) . . . . ?
O24 As5 C8 C31 -139.2(9) . . . . ?
O26 As8 O12 V1 22.0(6) . . . . ?
O26 As8 O44 V3 93.3(6) . . . . ?
O26 As8 O44 Na2 3.6(3) . . . . ?
O26 As8 C22 C29 -101.4(12) . . . . ?
O26 As8 C22 C45 57.1(12) . . . . ?
O27 As7 O19 V7 -33.0(6) . . . . ?
O27 As7 O19 Na1 114.9(3) . . . . ?
O27 As7 O39 V9 -19.5(6) . . . . ?
O27 As7 O39 Na1 -117.1(3) . . . . ?
O27 As7 C42 C39 -171.9(11) . . . . ?
O27 As7 C42 C47 5.4(10) . . . . ?
O29 As3 O9 V5 144.6(6) . . . . ?
O29 As3 O9 Na2 1.9(4) . . . . ?
O29 As3 O31 V2 -129.3(6) . . . . ?
O29 As3 C18 C3 158.6(10) . . . . ?
O29 As3 C18 C7 -21.8(12) . . . . ?
O31 As3 O9 V5 22.3(7) . . . . ?
O31 As3 O9 Na2 -120.3(3) . . . . ?
O31 As3 O29 V3 19.3(6) . . . . ?
O31 As3 O29 Na2 119.6(3) . . . . ?
O31 As3 C18 C3 -76.9(11) . . . . ?
O31 As3 C18 C7 102.7(11) . . . . ?
O32 As2 O20 V5 -153.6(3) . . . . ?
O32 As2 O20 V8 -8.1(3) . . . . ?
O32 As2 O22 V2 -74.7(6) . . . . ?
O32 As2 O22 V5 75.0(6) . . . . ?
O32 As2 O38 V2 148.5(3) . . . . ?
O32 As2 O38 V7 -3.6(3) . . . . ?
O32 As2 C28 C48 -3.8(7) . . . . ?
O32 As2 C28 C17 -175.9(6) . . . . ?
O34 S1 O8 V3 119.1(6) . . . . ?
O34 S1 O8 Na2 -62.6(7) . . . . ?
O34 S1 O10 V9 -116.4(5) . . . . ?
O34 S1 O10 Na1 56.9(7) . . . . ?
O35 As6 O4 V4 159.2(4) . . . . ?
O35 As6 O4 V8 -16.3(6) . . . . ?
O35 As6 O18 V6 -166.2(5) . . . . ?
O35 As6 O18 Na1 -17.6(4) . . . . ?
O35 As6 C1 C25 -164.5(9) . . . . ?
O35 As6 C1 C33 19.6(12) . . . . ?
O36 As5 O17 V9 -93.2(6) . . . . ?
O36 As5 O17 Na1 -4.5(3) . . . . ?
O36 As5 O24 V1 -14.0(7) . . . . ?
O36 As5 C8 C24 161.7(10) . . . . ?
O36 As5 C8 C31 -15.5(10) . . . . ?
O38 As2 O20 V5 -80.8(5) . . . . ?
O38 As2 O20 V8 64.7(5) . . . . ?
O38 As2 O22 V2 -1.6(3) . . . . ?
O38 As2 O22 V5 148.0(3) . . . . ?
O38 As2 O32 V7 3.7(3) . . . . ?
O38 As2 O32 V8 -134.7(3) . . . . ?
O38 As2 C28 C48 -95.4(6) . . . . ?
O38 As2 C28 C17 92.5(6) . . . . ?
O39 As7 O19 V7 -151.3(5) . . . . ?
O39 As7 O19 Na1 -3.4(4) . . . . ?
O39 As7 O27 V2 151.4(5) . . . . ?
O39 As7 C42 C39 -52.3(12) . . . . ?
O39 As7 C42 C47 125.0(10) . . . . ?
O42 As4 O1 V4 67.0(5) . . . . ?
O42 As4 O1 V6 -73.4(5) . . . . ?
O42 As4 O6 V1 -1.1(3) . . . . ?
O42 As4 O6 V6 147.2(3) . . . . ?
O42 As4 O16 V4 -139.0(3) . . . . ?
O42 As4 O16 V10 0.3(3) . . . . ?
O44 As8 O12 V1 138.5(5) . . . . ?
O44 As8 O26 V10 -141.8(6) . . . . ?
O44 As8 O26 Na2 -4.4(4) . . . . ?
O44 As8 C22 C29 142.8(11) . . . . ?
O44 As8 C22 C45 -58.7(13) . . . . ?
N2 C27 C37 C33 -171.6(16) . . . . ?
N4 C10 C26 C24 -177.8(16) . . . . ?
N4 C10 C36 C31 179.1(16) . . . . ?
N6 C32 C43 C2 172.2(15) . . . . ?
N8 C38 C44 C47 179.6(14) . . . . ?
C1 As6 O4 V4 -78.1(5) . . . . ?
C1 As6 O4 V8 106.4(6) . . . . ?
C1 As6 O18 V6 69.9(7) . . . . ?
C1 As6 O18 Na1 -141.6(4) . . . . ?
C1 As6 O35 V7 -142.1(7) . . . . ?
C1 C33 C37 C27 -2(3) . . . . ?
C2 C4 C14 C20 -1.5(18) . . . . ?
C3 C15 C35 N3 175.7(19) . . . . ?
C3 C15 C35 C9 -7(3) . . . . ?
C4 As1 O7 V10 -91.9(8) . . . . ?
C4 As1 O7 Na2 138.1(4) . . . . ?
C4 As1 O14 V4 93.0(5) . . . . ?
C4 As1 O14 V8 -97.8(5) . . . . ?
C4 As1 O15 V5 117.4(8) . . . . ?
C4 As1 O15 Na2 -138.2(3) . . . . ?
C4 C2 C43 C32 3(2) . . . . ?
C4 C14 C20 C32 -1(2) . . . . ?
C5 C38 C44 C47 -3(2) . . . . ?
C5 C39 C42 As7 176.7(12) . . . . ?
C5 C39 C42 C47 -1(2) . . . . ?
C6 As4 O1 V4 -112.2(4) . . . . ?
C6 As4 O1 V6 107.4(4) . . . . ?
C6 As4 O6 V1 108.2(4) . . . . ?
C6 As4 O6 V6 -103.6(4) . . . . ?
C6 As4 O16 V4 111.8(3) . . . . ?
C6 As4 O16 V10 -109.0(4) . . . . ?
C6 As4 O42 V1 -107.2(4) . . . . ?
C6 As4 O42 V10 104.5(4) . . . . ?
C7 C9 C35 N3 -178.5(18) . . . . ?
C7 C9 C35 C15 4(3) . . . . ?
C8 As5 O17 V9 151.2(5) . . . . ?
C8 As5 O17 Na1 -120.0(3) . . . . ?
C8 As5 O24 V1 105.6(7) . . . . ?
C8 As5 O36 V6 -106.0(6) . . . . ?
C8 As5 O36 Na1 123.3(4) . . . . ?
C8 C24 C26 C10 0(2) . . . . ?
C8 C31 C36 C10 -2(2) . . . . ?
C9 C7 C18 As3 177.2(13) . . . . ?
C9 C7 C18 C3 -3(2) . . . . ?
C11 C27 C37 C33 7(3) . . . . ?
C13 C48 C28 As2 -172.0(7) . . . . ?
C13 C48 C28 C17 0.0 . . . . ?
C48 C13 C21 N7 165.9(14) . . . . ?
C48 C13 C21 C23 0.0 . . . . ?
C48 C28 C17 C23 0.0 . . . . ?
C28 As2 O20 V5 100.3(3) . . . . ?
C28 As2 O20 V8 -114.2(3) . . . . ?
C28 As2 O22 V2 112.8(4) . . . . ?
C28 As2 O22 V5 -97.6(4) . . . . ?
C28 As2 O32 V7 -110.4(4) . . . . ?
C28 As2 O32 V8 111.3(4) . . . . ?
C28 As2 O38 V2 -105.2(3) . . . . ?
C28 As2 O38 V7 102.7(3) . . . . ?
C28 C17 C23 C21 0.0 . . . . ?
C17 C23 C21 N7 -165.0(15) . . . . ?
C17 C23 C21 C13 0.0 . . . . ?
C21 C13 C48 C28 0.0 . . . . ?
C14 C20 C32 N6 -173.3(15) . . . . ?
C14 C20 C32 C43 4(2) . . . . ?
C15 C3 C18 As3 179.9(13) . . . . ?
C15 C3 C18 C7 0(2) . . . . ?
C16 C6 C34 C30 -2.4(16) . . . . ?
C16 C12 C40 N1 178.9(11) . . . . ?
C16 C12 C40 C30 -3.9(16) . . . . ?
C18 As3 O9 V5 -99.9(7) . . . . ?
C18 As3 O9 Na2 117.5(4) . . . . ?
C18 As3 O29 V3 142.7(6) . . . . ?
C18 As3 O29 Na2 -116.9(4) . . . . ?
C18 As3 O31 V2 108.6(7) . . . . ?
C18 C3 C15 C35 5(3) . . . . ?
C18 C7 C9 C35 1(3) . . . . ?
C20 C32 C43 C2 -5(2) . . . . ?
C22 As8 O12 V1 -96.3(6) . . . . ?
C22 As8 O26 V10 96.2(6) . . . . ?
C22 As8 O26 Na2 -126.3(4) . . . . ?
C22 As8 O44 V3 -148.7(6) . . . . ?
C22 As8 O44 Na2 121.7(4) . . . . ?
C22 C29 C41 C46 -11(3) . . . . ?
C24 C8 C31 C36 -0.9(19) . . . . ?
C25 C1 C33 C37 -1(2) . . . . ?
C25 C11 C27 N2 170.9(14) . . . . ?
C25 C11 C27 C37 -8(2) . . . . ?
C26 C10 C36 C31 4(3) . . . . ?
C27 C11 C25 C1 4(2) . . . . ?
C29 C22 C45 C19 -18(2) . . . . ?
C29 C41 C46 N5 -177.5(17) . . . . ?
C29 C41 C46 C19 9(3) . . . . ?
C31 C8 C24 C26 2(2) . . . . ?
C33 C1 C25 C11 0(2) . . . . ?
C34 C6 C16 C12 1.1(16) . . . . ?
C34 C30 C40 N1 179.8(11) . . . . ?
C34 C30 C40 C12 2.5(17) . . . . ?
C36 C10 C26 C24 -3(2) . . . . ?
C38 C5 C39 C42 1(3) . . . . ?
C38 C44 C47 C42 3(2) . . . . ?
C39 C5 C38 N8 178.5(16) . . . . ?
C39 C5 C38 C44 1(3) . . . . ?
C39 C42 C47 C44 -1(2) . . . . ?
C40 C12 C16 C6 2.1(17) . . . . ?
C40 C30 C34 C6 0.6(17) . . . . ?
C42 As7 O19 V7 86.2(7) . . . . ?
C42 As7 O19 Na1 -125.9(5) . . . . ?
C42 As7 O27 V2 -86.5(6) . . . . ?
C42 As7 O39 V9 -137.8(6) . . . . ?
C42 As7 O39 Na1 124.6(4) . . . . ?
C43 C2 C4 As1 -178.8(11) . . . . ?
C43 C2 C4 C14 0.2(19) . . . . ?
C45 C19 C46 N5 174.6(18) . . . . ?
C45 C19 C46 C41 -11(3) . . . . ?
C45 C22 C29 C41 15(2) . . . . ?
C46 C19 C45 C22 17(3) . . . . ?

_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 -0.588 -0.250 0.704 1810.9 307.0 ?
2 -0.823 0.250 -0.619 1810.9 307.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.76(1)
2 0.24(1)

####################################################################### 
# 
# 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_1_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2310871'
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2023-11-28
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H114 O92 P8 V24'
_chemical_formula_sum            'C86 H114 O92 P8 V24'
_chemical_formula_weight         4090.08
_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'
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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   23.6879(12)
_cell_length_b                   26.7644(14)
_cell_length_c                   35.2346(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.2100(10)
_cell_angle_gamma                90
_cell_volume                     22321.9(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6895
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      20.855
_cell_measurement_theta_min      2.297
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0777 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.7410.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1312
_diffrn_reflns_av_unetI/netI     0.1027
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            95276
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.053
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7256
_reflns_number_total             19553
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.516
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.440
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         19553
_refine_ls_number_restraints     2655
_refine_ls_R_factor_all          0.2499
_refine_ls_R_factor_gt           0.1578
_refine_ls_restrained_S_all      1.434
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4215
_refine_ls_wR_factor_ref         0.4976
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O11-C11 = C11-O43
 1.21 with sigma of 0.02
 C8-C1
 1.53 with sigma of 0.01
 P1-C5
 1.65 with sigma of 0.001
 C41-C11
 1.35 with sigma of 0.001
 C7-C5
 1.4 with sigma of 0.01
 O11-C11
 1.2 with sigma of 0.01
 C11-O43
 1.2 with sigma of 0.01
 C11-O11
 1 with sigma of 0.01
 V4-O11
 2 with sigma of 0.01
 V2-O43
 2 with sigma of 0.01
 H5B-H19
 2 with sigma of 0.01
 O11-O43
 2.219 with sigma of 0.04
2. Rigid bond restraints
 P1, O10, O23, O12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 P1, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O2, P4, O38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O20, C6, O14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O11, V4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O43, C11, O11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 V7, O7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 V10, O29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 V12, O32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C6 \\sim C8 \\sim C10 \\sim C12 \\sim C14
\\sim C16 \\sim C18 \\sim C9 \\sim C11 \\sim C13 \\sim C15 \\sim C17 \\sim C20
\\sim C22 \\sim C24 \\sim C26 \\sim C28 \\sim C30 \\sim C23 \\sim C25 \\sim C27
\\sim C29 \\sim C31 \\sim C32 \\sim C34 \\sim C36 \\sim C38 \\sim C40 \\sim C42
\\sim C33 \\sim C35 \\sim C43 \\sim C5 \\sim C7 \\sim C19 \\sim C21 \\sim C41
\\sim C39 \\sim C37: within 5A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 5A
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9
\\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O17
\\sim O18 \\sim O19 \\sim O20 \\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim O25
\\sim O26 \\sim O27 \\sim O28 \\sim O29 \\sim O30 \\sim O31 \\sim O32 \\sim O33
\\sim O34 \\sim O35 \\sim O36 \\sim O37 \\sim O38 \\sim O39 \\sim O40 \\sim O41
\\sim O42 \\sim O43 \\sim O44 \\sim O45 \\sim O46: within 5A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 5A
4. Others
 Fixed X: P1(0.16954) O11(0.436119) O43(0.38629) C11(0.386609)
 Fixed Y: P1(0.55508) O11(0.448999) O43(0.406659) C11(0.442009)
 Fixed Z: P1(0.09483) O11(0.163351) O43(0.18719) C11(0.168591)
5.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C17(H17A,H17B), C29(H29A,H29B), C5(H5A,H5B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C16(H16), C18(H18), C22(H22), C24(H24), C28(H28),
 C30(H30), C34(H34), C36(H36), C40(H40), C42(H42), C19(H19), C21(H21), C39(H39),
  C37(H37)
5.c Fitted hexagon refined as free rotating group:
 C8(C10,C12,C14,C16,C18), C20(C22,C24,C26,C28,C30), C32(C34,C36,C38,C40,C42),
 C7(C19,C21,C41,C39,C37)
5.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C31(H31A,H31B,
 H31C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
V1 V 0.19456(11) 0.59292(11) 0.00608(8) 0.1002(10) Uani 1 1 d . . . . .
V2 V 0.44021(13) 0.38277(10) 0.23518(10) 0.1128(11) Uani 1 1 d D . . . .
V3 V 0.34016(12) 0.54109(14) 0.33898(9) 0.1183(12) Uani 1 1 d . . . . .
V4 V 0.51315(12) 0.40981(11) 0.16419(9) 0.1084(11) Uani 1 1 d D U . . .
V5 V 0.54803(13) 0.62987(13) 0.12923(9) 0.1232(13) Uani 1 1 d . . . . .
V6 V 0.18341(11) 0.47232(11) 0.02345(9) 0.1024(10) Uani 1 1 d . . . . .
V7 V 0.50071(15) 0.71250(11) 0.18086(11) 0.1352(13) Uani 1 1 d . U . . .
V8 V 0.11701(11) 0.43766(10) 0.09222(9) 0.1073(11) Uani 1 1 d . . . . .
V9 V 0.35678(13) 0.65233(13) 0.31616(10) 0.1263(13) Uani 1 1 d . . . . .
V10 V 0.05704(12) 0.51856(13) 0.14757(8) 0.1099(10) Uani 1 1 d . U . . .
V11 V 0.06898(14) 0.63072(13) 0.13156(10) 0.1238(12) Uani 1 1 d . . . . .
V12 V 0.13869(12) 0.66999(9) 0.05820(9) 0.1042(10) Uani 1 1 d . U . . .
P1 P 0.169540 0.555080 0.094830 0.0945(11) Uani 1 1 d D U . . .
P2 P 0.5453(2) 0.5129(2) 0.11680(15) 0.1219(18) Uani 1 1 d . . . . .
P3 P 0.4100(2) 0.71531(19) 0.2508(2) 0.133(2) Uani 1 1 d . . . . .
P4 P 0.3641(2) 0.4325(2) 0.29881(17) 0.1236(16) Uani 1 1 d . U . . .
O1 O 0.5204(5) 0.5624(5) 0.1275(4) 0.126(2) Uani 1 1 d . U . . .
O2 O 0.3449(5) 0.4887(5) 0.3100(4) 0.143(2) Uani 1 1 d . U . . .
O3 O 0.4518(5) 0.7375(5) 0.2770(4) 0.140(3) Uani 1 1 d . U . . .
O4 O 0.1181(4) 0.6201(4) 0.0190(3) 0.1056(17) Uani 1 1 d . U . . .
O5 O 0.0188(5) 0.6581(5) 0.1528(4) 0.134(3) Uani 1 1 d . U . . .
O6 O 0.1056(4) 0.4695(4) 0.0405(3) 0.1055(17) Uani 1 1 d . U . . .
O7 O 0.5730(5) 0.6814(5) 0.1628(4) 0.139(2) Uani 1 1 d . U . . .
O8 O 0.2110(5) 0.6482(4) 0.0435(3) 0.1106(18) Uani 1 1 d . U . . .
O9 O 0.5148(5) 0.3840(5) 0.2166(4) 0.137(2) Uani 1 1 d . U . . .
O10 O 0.1340(4) 0.5144(4) 0.1126(3) 0.1079(14) Uani 1 1 d . U . . .
O11 O 0.436119 0.448999 0.163351 0.1378(19) Uani 1 1 d D U . . .
O12 O 0.1866(4) 0.5452(4) 0.0548(3) 0.1058(13) Uani 1 1 d . U . . .
O13 O 0.1284(5) 0.7202(4) 0.0341(3) 0.121(3) Uani 1 1 d . U . . .
O14 O 0.2667(5) 0.4845(4) 0.0229(3) 0.1122(18) Uani 1 1 d . U . . .
O15 O 0.3761(5) 0.6038(5) 0.3541(4) 0.142(3) Uani 1 1 d . U . . .
O16 O 0.3778(5) 0.6715(5) 0.2656(4) 0.138(2) Uani 1 1 d . U . . .
O17 O 0.2786(5) 0.5386(5) 0.3576(4) 0.143(4) Uani 1 1 d . U . . .
O18 O 0.1316(5) 0.6756(4) 0.1541(3) 0.1163(19) Uani 1 1 d . U . . .
O19 O 0.5526(5) 0.6478(5) 0.0843(4) 0.140(3) Uani 1 1 d . U . . .
O20 O 0.2762(4) 0.5674(4) 0.0122(3) 0.1119(17) Uani 1 1 d . U . . .
O21 O 0.4102(5) 0.3295(5) 0.2313(4) 0.138(3) Uani 1 1 d . U . . .
O22 O 0.1771(5) 0.7027(4) 0.1043(4) 0.1142(19) Uani 1 1 d . U . . .
O23 O 0.1392(4) 0.6065(4) 0.0981(3) 0.1090(14) Uani 1 1 d . U . . .
O24 O 0.1479(4) 0.4201(4) 0.1479(4) 0.1120(19) Uani 1 1 d . U . . .
O25 O 0.1938(4) 0.4415(4) 0.0741(3) 0.1107(18) Uani 1 1 d . U . . .
O26 O 0.1647(4) 0.5267(4) -0.0143(3) 0.1085(18) Uani 1 1 d . U . . .
O27 O 0.6033(5) 0.5127(5) 0.1246(4) 0.133(2) Uani 1 1 d . U . . .
O28 O 0.0420(5) 0.4616(4) 0.1111(3) 0.1128(18) Uani 1 1 d . U . . .
O29 O 0.0934(5) 0.5786(5) 0.1690(3) 0.1220(17) Uani 1 1 d . U . . .
O30 O 0.5945(5) 0.4130(5) 0.1724(4) 0.131(2) Uani 1 1 d . U . . .
O31 O 0.3253(5) 0.5888(5) 0.2974(4) 0.144(3) Uani 1 1 d . U . . .
O32 O 0.0625(5) 0.6693(4) 0.0838(3) 0.1219(17) Uani 1 1 d . U . . .
O33 O 0.4381(6) 0.6997(5) 0.2138(4) 0.139(3) Uani 1 1 d . U . . .
O34 O 0.1066(5) 0.4759(4) 0.1829(3) 0.114(2) Uani 1 1 d . U . . .
O35 O 0.5108(5) 0.4715(5) 0.1380(4) 0.138(2) Uani 1 1 d . U . . .
O36 O 0.0310(5) 0.5717(4) 0.1118(3) 0.1133(17) Uani 1 1 d . U . . .
O37 O 0.0026(5) 0.5113(5) 0.1701(3) 0.126(3) Uani 1 1 d . U . . .
O38 O 0.3885(5) 0.4262(5) 0.2566(4) 0.139(2) Uani 1 1 d . U . . .
O39 O 0.4844(5) 0.7619(5) 0.1554(4) 0.147(4) Uani 1 1 d . U . . .
O40 O 0.4774(5) 0.6528(5) 0.1498(4) 0.135(2) Uani 1 1 d . U . . .
O41 O 0.0968(5) 0.3815(4) 0.0808(4) 0.128(3) Uani 1 1 d . U . . .
O42 O 0.4998(5) 0.3611(4) 0.1380(4) 0.127(3) Uani 1 1 d . U . . .
O43 O 0.386290 0.406659 0.187190 0.150(2) Uani 1 1 d D U . . .
O44 O 0.1804(5) 0.4255(4) -0.0043(4) 0.120(3) Uani 1 1 d . U . . .
O45 O 0.2007(5) 0.6189(4) -0.0339(3) 0.121(3) Uani 1 1 d . U . . .
C1 C 0.1703(7) 0.6993(8) 0.1390(6) 0.132(2) Uani 1 1 d D U . . .
C2 C 0.1209(8) 0.5908(8) 0.2042(6) 0.146(3) Uani 1 1 d . U . . .
H2A H 0.094338 0.587167 0.224638 0.219 Uiso 1 1 calc R U . . .
H2B H 0.134484 0.625347 0.203442 0.219 Uiso 1 1 calc R U . . .
H2C H 0.153054 0.568219 0.208844 0.219 Uiso 1 1 calc R U . . .
C3 C 0.2983(8) 0.5790(8) 0.2624(5) 0.136(3) Uani 1 1 d . U . . .
H3A H 0.303297 0.543681 0.255928 0.203 Uiso 1 1 calc R U . . .
H3B H 0.314714 0.599932 0.242868 0.203 Uiso 1 1 calc R U . . .
H3C H 0.257941 0.586389 0.263811 0.203 Uiso 1 1 calc R U . . .
C4 C 0.1408(9) 0.4458(9) 0.1777(7) 0.134(2) Uani 1 1 d . U . . .
C6 C 0.2952(8) 0.5224(8) 0.0220(6) 0.1260(19) Uani 1 1 d . U . . .
C8 C 0.2194(4) 0.7169(5) 0.1655(3) 0.134(2) Uani 1 1 d DG U . . .
C10 C 0.2152(4) 0.7130(5) 0.2046(3) 0.134(2) Uani 1 1 d G U . . .
H10 H 0.182238 0.699024 0.214906 0.160 Uiso 1 1 calc R U . . .
C12 C 0.2592(5) 0.7295(5) 0.2286(3) 0.134(3) Uani 1 1 d G U . . .
H12 H 0.256324 0.726842 0.255387 0.161 Uiso 1 1 calc R U . . .
C14 C 0.3074(4) 0.7499(5) 0.2136(3) 0.133(3) Uani 1 1 d G U . . .
C16 C 0.3116(4) 0.7538(5) 0.1744(3) 0.135(3) Uani 1 1 d G U . . .
H16 H 0.344561 0.767778 0.164128 0.162 Uiso 1 1 calc R U . . .
C18 C 0.2676(5) 0.7373(5) 0.1504(3) 0.134(2) Uani 1 1 d G U . . .
H18 H 0.270476 0.739959 0.123646 0.160 Uiso 1 1 calc R U . . .
C9 C 0.0233(8) 0.7078(8) 0.0732(6) 0.154(5) Uani 1 1 d . U . . .
H9A H -0.004677 0.711246 0.092828 0.231 Uiso 1 1 calc R U . . .
H9B H 0.004065 0.699174 0.048960 0.231 Uiso 1 1 calc R U . . .
H9C H 0.043534 0.739478 0.070540 0.231 Uiso 1 1 calc R U . . .
C11 C 0.386609 0.442009 0.168591 0.1360(19) Uani 1 1 d D U . . .
C13 C 0.2622(8) 0.6721(8) 0.0470(6) 0.142(4) Uani 1 1 d . U . . .
H13A H 0.289509 0.655074 0.031341 0.213 Uiso 1 1 calc R U . . .
H13B H 0.275691 0.671423 0.073673 0.213 Uiso 1 1 calc R U . . .
H13C H 0.257853 0.706820 0.038623 0.213 Uiso 1 1 calc R U . . .
C15 C 0.3597(8) 0.7654(7) 0.2391(6) 0.134(3) Uani 1 1 d . U . . .
H15A H 0.346110 0.779330 0.263151 0.160 Uiso 1 1 calc R U . . .
H15B H 0.380025 0.792398 0.226151 0.160 Uiso 1 1 calc R U . . .
C17 C 0.5338(7) 0.5078(8) 0.0669(5) 0.134(3) Uani 1 1 d . U . . .
H17A H 0.555055 0.534713 0.054465 0.161 Uiso 1 1 calc R U . . .
H17B H 0.549253 0.475469 0.058442 0.161 Uiso 1 1 calc R U . . .
C20 C 0.3580(4) 0.5198(5) 0.0282(4) 0.133(2) Uani 1 1 d G U . . .
C22 C 0.3800(5) 0.4733(4) 0.0381(4) 0.133(2) Uani 1 1 d G U . . .
H22 H 0.356762 0.444436 0.036294 0.160 Uiso 1 1 calc R U . . .
C24 C 0.4362(5) 0.4690(4) 0.0507(4) 0.135(2) Uani 1 1 d G U . . .
H24 H 0.451277 0.437201 0.057420 0.162 Uiso 1 1 calc R U . . .
C26 C 0.4703(4) 0.5112(5) 0.0533(4) 0.134(2) Uani 1 1 d G U . . .
C28 C 0.4482(5) 0.5578(4) 0.0434(4) 0.133(2) Uani 1 1 d G U . . .
H28 H 0.471479 0.586638 0.045210 0.160 Uiso 1 1 calc R U . . .
C30 C 0.3920(5) 0.5621(4) 0.0309(4) 0.133(2) Uani 1 1 d G U . . .
H30 H 0.376964 0.593874 0.024084 0.159 Uiso 1 1 calc R U . . .
C23 C 0.1611(8) 0.5159(8) -0.0540(6) 0.148(5) Uani 1 1 d . U . . .
H23A H 0.190814 0.534096 -0.066814 0.221 Uiso 1 1 calc R U . . .
H23B H 0.124053 0.526236 -0.064570 0.221 Uiso 1 1 calc R U . . .
H23C H 0.165997 0.479919 -0.057898 0.221 Uiso 1 1 calc R U . . .
C25 C 0.4217(7) 0.6343(7) 0.1408(5) 0.133(3) Uani 1 1 d . U . . .
H25A H 0.411808 0.641065 0.113981 0.200 Uiso 1 1 calc R U . . .
H25B H 0.394598 0.651027 0.156801 0.200 Uiso 1 1 calc R U . . .
H25C H 0.420604 0.598204 0.145323 0.200 Uiso 1 1 calc R U . . .
C27 C 0.2402(8) 0.4128(8) 0.0890(6) 0.136(3) Uani 1 1 d . U . . .
H27A H 0.254215 0.391114 0.068985 0.205 Uiso 1 1 calc R U . . .
H27B H 0.227758 0.392191 0.110088 0.205 Uiso 1 1 calc R U . . .
H27C H 0.270431 0.435228 0.098065 0.205 Uiso 1 1 calc R U . . .
C29 C 0.2995(7) 0.3964(8) 0.3005(6) 0.137(3) Uani 1 1 d . U . . .
H29A H 0.309605 0.360540 0.301632 0.164 Uiso 1 1 calc R U . . .
H29B H 0.280741 0.404747 0.324282 0.164 Uiso 1 1 calc R U . . .
C31 C 0.0696(8) 0.6040(9) 0.0071(7) 0.159(5) Uani 1 1 d . U . . .
H31A H 0.074269 0.581385 -0.014388 0.238 Uiso 1 1 calc R U . . .
H31B H 0.045838 0.632327 -0.000956 0.238 Uiso 1 1 calc R U . . .
H31C H 0.051601 0.586024 0.027670 0.238 Uiso 1 1 calc R U . . .
C32 C 0.1820(5) 0.4278(5) 0.2094(3) 0.134(2) Uani 1 1 d G U . . .
C34 C 0.1827(5) 0.4552(4) 0.2430(4) 0.136(2) Uani 1 1 d G U . . .
H34 H 0.157046 0.482144 0.245684 0.163 Uiso 1 1 calc R U . . .
C36 C 0.2209(5) 0.4432(5) 0.2725(3) 0.136(2) Uani 1 1 d G U . . .
H36 H 0.221323 0.461902 0.295408 0.163 Uiso 1 1 calc R U . . .
C38 C 0.2584(5) 0.4038(5) 0.2685(3) 0.136(2) Uani 1 1 d G U . . .
C40 C 0.2578(5) 0.3764(4) 0.2350(4) 0.135(2) Uani 1 1 d G U . . .
H40 H 0.283407 0.349474 0.232220 0.162 Uiso 1 1 calc R U . . .
C42 C 0.2196(5) 0.3884(5) 0.2054(3) 0.135(2) Uani 1 1 d G U . . .
H42 H 0.219130 0.369716 0.182495 0.162 Uiso 1 1 calc R U . . .
C33 C -0.0041(9) 0.4321(8) 0.1171(6) 0.156(5) Uani 1 1 d . U . . .
H33A H -0.007787 0.406961 0.096854 0.234 Uiso 1 1 calc R U . . .
H33B H -0.038212 0.452795 0.116874 0.234 Uiso 1 1 calc R U . . .
H33C H 0.000713 0.415272 0.141689 0.234 Uiso 1 1 calc R U . . .
C35 C -0.0047(9) 0.5633(8) 0.0824(7) 0.161(5) Uani 1 1 d . U . . .
H35A H 0.008237 0.534357 0.068046 0.241 Uiso 1 1 calc R U . . .
H35B H -0.006159 0.592730 0.065860 0.241 Uiso 1 1 calc R U . . .
H35C H -0.042470 0.556538 0.091604 0.241 Uiso 1 1 calc R U . . .
C43 C 0.0591(8) 0.4635(8) 0.0163(6) 0.145(5) Uani 1 1 d . U . . .
H43A H 0.067435 0.476769 -0.008818 0.217 Uiso 1 1 calc R U . . .
H43B H 0.026904 0.481465 0.026308 0.217 Uiso 1 1 calc R U . . .
H43C H 0.049940 0.427854 0.014057 0.217 Uiso 1 1 calc R U . . .
C5 C 0.2178(5) 0.5684(5) 0.1283(4) 0.1306(19) Uani 1 1 d D U . . .
H5A H 0.227820 0.603556 0.122873 0.157 Uiso 1 1 calc R U . . .
H5B H 0.195882 0.569842 0.151672 0.157 Uiso 1 1 calc DR U . . .
C7 C 0.2669(4) 0.5483(3) 0.1403(3) 0.1357(18) Uani 1 1 d DG U . . .
C19 C 0.2605(4) 0.5135(4) 0.1691(3) 0.136(2) Uani 1 1 d G U . . .
H19 H 0.227855 0.514432 0.183937 0.163 Uiso 1 1 calc DR U . . .
C21 C 0.3017(5) 0.4774(4) 0.1761(3) 0.1381(19) Uani 1 1 d G U . . .
H21 H 0.297246 0.453595 0.195836 0.166 Uiso 1 1 calc R U . . .
C41 C 0.3494(4) 0.4760(3) 0.1544(4) 0.1365(19) Uani 1 1 d DG U . . .
C39 C 0.3559(3) 0.5107(4) 0.1256(3) 0.1371(19) Uani 1 1 d G U . . .
H39 H 0.388457 0.509795 0.110710 0.164 Uiso 1 1 calc R U . . .
C37 C 0.3146(4) 0.5469(3) 0.1185(3) 0.1361(19) Uani 1 1 d G U . . .
H37 H 0.319068 0.570631 0.098811 0.163 Uiso 1 1 calc R U . . .
O46 O 0.3073(6) 0.6907(5) 0.3289(4) 0.158(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 V12 3.093(5) . ?
V1 O4 2.020(12) . ?
V1 O8 2.010(11) . ?
V1 O12 2.154(11) . ?
V1 O20 2.054(12) . ?
V1 O26 2.029(11) . ?
V1 O45 1.581(11) . ?
V2 V2 2.981(6) 2_655 ?
V2 O9 1.908(14) . ?
V2 O9 1.970(13) 2_655 ?
V2 O21 1.596(13) . ?
V2 O38 1.868(14) . ?
V2 O43 2.176(3) . ?
V3 V9 3.113(5) . ?
V3 O2 1.742(15) . ?
V3 O15 1.946(14) . ?
V3 O17 1.622(14) . ?
V3 O27 1.971(10) 2_655 ?
V3 O31 1.966(14) . ?
V4 O9 1.971(15) . ?
V4 O11 2.104(3) . ?
V4 O30 1.940(11) . ?
V4 O35 1.890(14) . ?
V4 O42 1.622(12) . ?
V5 V7 3.101(6) . ?
V5 V9 2.969(4) 2_655 ?
V5 O1 1.922(12) . ?
V5 O7 1.896(12) . ?
V5 O15 1.995(13) 2_655 ?
V5 O19 1.663(13) . ?
V5 O40 1.946(14) . ?
V6 V8 3.082(5) . ?
V6 O6 1.962(11) . ?
V6 O12 2.241(11) . ?
V6 O14 2.000(11) . ?
V6 O25 1.973(11) . ?
V6 O26 2.011(11) . ?
V6 O44 1.589(12) . ?
V7 O3 1.947(11) 2_655 ?
V7 O7 2.028(15) . ?
V7 O33 1.949(17) . ?
V7 O39 1.635(12) . ?
V7 O40 2.004(12) . ?
V8 O6 2.019(11) . ?
V8 O10 2.208(11) . ?
V8 O24 2.119(11) . ?
V8 O25 1.954(12) . ?
V8 O28 2.025(12) . ?
V8 O41 1.623(12) . ?
V9 O7 1.956(11) 2_655 ?
V9 O15 1.909(13) . ?
V9 O16 1.936(16) . ?
V9 O31 1.962(14) . ?
V9 O46 1.634(14) . ?
V10 V11 3.069(5) . ?
V10 O10 2.244(12) . ?
V10 O28 2.016(12) . ?
V10 O29 1.963(13) . ?
V10 O34 2.028(11) . ?
V10 O36 1.983(10) . ?
V10 O37 1.553(13) . ?
V11 O5 1.607(14) . ?
V11 O18 2.045(11) . ?
V11 O23 2.174(13) . ?
V11 O29 1.991(11) . ?
V11 O32 1.975(12) . ?
V11 O36 1.934(11) . ?
V12 O4 1.969(11) . ?
V12 O8 1.900(12) . ?
V12 O13 1.603(11) . ?
V12 O22 2.030(11) . ?
V12 O23 2.205(11) . ?
V12 O32 2.049(13) . ?
P1 O10 1.524(10) . ?
P1 O12 1.506(12) . ?
P1 O23 1.560(11) . ?
P1 C5 1.6500(10) . ?
P2 O1 1.503(13) . ?
P2 O27 1.391(12) . ?
P2 O35 1.582(14) . ?
P2 C17 1.774(19) . ?
P3 O3 1.454(12) . ?
P3 O16 1.504(15) . ?
P3 O33 1.543(16) . ?
P3 C15 1.829(17) . ?
P4 O2 1.624(15) . ?
P4 O30 1.477(12) 2_655 ?
P4 O38 1.626(15) . ?
P4 C29 1.812(18) . ?
O4 C31 1.282(18) . ?
O6 C43 1.378(17) . ?
O8 C13 1.372(18) . ?
O11 C11 1.20881(6) . ?
O14 C6 1.220(19) . ?
O18 C1 1.25(2) . ?
O20 C6 1.32(2) . ?
O22 C1 1.24(2) . ?
O24 C4 1.27(2) . ?
O25 C27 1.424(19) . ?
O26 C23 1.43(2) . ?
O28 C33 1.37(2) . ?
O29 C2 1.41(2) . ?
O31 C3 1.390(19) . ?
O32 C9 1.43(2) . ?
O34 C4 1.16(2) . ?
O36 C35 1.331(19) . ?
O40 C25 1.434(18) . ?
O43 C11 1.15111(4) . ?
C1 C8 1.535(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C32 1.53(2) . ?
C6 C20 1.496(19) . ?
C8 C10 1.3900 . ?
C8 C18 1.3900 . ?
C10 H10 0.9500 . ?
C10 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C14 1.3900 . ?
C14 C16 1.3900 . ?
C14 C15 1.560(17) . ?
C16 H16 0.9500 . ?
C16 C18 1.3900 . ?
C18 H18 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C41 1.3493(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C26 1.565(18) . ?
C20 C22 1.3900 . ?
C20 C30 1.3900 . ?
C22 H22 0.9500 . ?
C22 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C26 1.3900 . ?
C26 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C30 1.3900 . ?
C30 H30 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C38 1.473(17) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.3900 . ?
C32 C42 1.3900 . ?
C34 H34 0.9500 . ?
C34 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C38 1.3900 . ?
C38 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C42 1.3900 . ?
C42 H42 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C7 1.337(8) . ?
C7 C19 1.3900 . ?
C7 C37 1.3900 . ?
C19 H19 0.9500 . ?
C19 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C41 1.3900 . ?
C41 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C37 1.3900 . ?
C37 H37 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
O4 V1 V12 38.6(3) . . ?
O4 V1 O12 85.8(4) . . ?
O4 V1 O20 160.8(4) . . ?
O4 V1 O26 95.2(4) . . ?
O8 V1 V12 36.5(3) . . ?
O8 V1 O4 74.9(4) . . ?
O8 V1 O12 86.2(4) . . ?
O8 V1 O20 91.0(4) . . ?
O8 V1 O26 158.6(5) . . ?
O12 V1 V12 82.5(3) . . ?
O20 V1 V12 125.6(3) . . ?
O20 V1 O12 80.2(4) . . ?
O26 V1 V12 129.9(4) . . ?
O26 V1 O12 74.0(4) . . ?
O26 V1 O20 93.5(4) . . ?
O45 V1 V12 106.9(5) . . ?
O45 V1 O4 99.0(6) . . ?
O45 V1 O8 103.8(5) . . ?
O45 V1 O12 169.7(6) . . ?
O45 V1 O20 97.0(5) . . ?
O45 V1 O26 96.3(5) . . ?
O9 V2 V2 40.5(4) . 2_655 ?
O9 V2 V2 39.0(4) 2_655 2_655 ?
O9 V2 O9 79.5(7) . 2_655 ?
O9 V2 O43 161.3(4) 2_655 . ?
O9 V2 O43 104.6(4) . . ?
O21 V2 V2 116.3(5) . 2_655 ?
O21 V2 O9 113.6(6) . . ?
O21 V2 O9 108.2(6) . 2_655 ?
O21 V2 O38 107.1(7) . . ?
O21 V2 O43 87.2(5) . . ?
O38 V2 V2 119.2(4) . 2_655 ?
O38 V2 O9 89.0(6) . 2_655 ?
O38 V2 O9 139.2(6) . . ?
O38 V2 O43 75.9(4) . . ?
O43 V2 V2 142.53(19) . 2_655 ?
O2 V3 V9 127.4(5) . . ?
O2 V3 O15 144.9(7) . . ?
O2 V3 O27 90.8(6) . 2_655 ?
O2 V3 O31 95.7(6) . . ?
O15 V3 V9 35.7(4) . . ?
O15 V3 O27 82.8(5) . 2_655 ?
O15 V3 O31 73.1(6) . . ?
O17 V3 V9 105.6(5) . . ?
O17 V3 O2 106.4(7) . . ?
O17 V3 O15 108.3(7) . . ?
O17 V3 O27 108.6(6) . 2_655 ?
O17 V3 O31 101.0(6) . . ?
O27 V3 V9 116.6(4) 2_655 . ?
O31 V3 V9 37.5(4) . . ?
O31 V3 O27 146.5(6) . 2_655 ?
O9 V4 O11 100.0(4) . . ?
O30 V4 O9 83.8(5) . . ?
O30 V4 O11 146.7(4) . . ?
O35 V4 O9 139.7(6) . . ?
O35 V4 O11 63.2(4) . . ?
O35 V4 O30 92.5(5) . . ?
O42 V4 O9 104.4(6) . . ?
O42 V4 O11 104.1(4) . . ?
O42 V4 O30 106.9(6) . . ?
O42 V4 O35 115.0(6) . . ?
V9 V5 V7 76.00(12) 2_655 . ?
O1 V5 V7 123.9(5) . . ?
O1 V5 V9 117.4(3) . 2_655 ?
O1 V5 O15 89.0(5) . 2_655 ?
O1 V5 O40 90.6(6) . . ?
O7 V5 V7 39.3(4) . . ?
O7 V5 V9 40.3(4) . 2_655 ?
O7 V5 O1 143.2(5) . . ?
O7 V5 O15 79.4(5) . 2_655 ?
O7 V5 O40 77.9(6) . . ?
O15 V5 V7 114.8(4) 2_655 . ?
O15 V5 V9 39.4(4) 2_655 2_655 ?
O19 V5 V7 113.0(5) . . ?
O19 V5 V9 118.9(4) . 2_655 ?
O19 V5 O1 106.0(6) . . ?
O19 V5 O7 110.8(6) . . ?
O19 V5 O15 106.9(7) . 2_655 ?
O19 V5 O40 110.5(6) . . ?
O40 V5 V7 38.9(3) . . ?
O40 V5 V9 109.7(4) . 2_655 ?
O40 V5 O15 141.1(6) . 2_655 ?
O6 V6 V8 40.0(3) . . ?
O6 V6 O12 84.0(4) . . ?
O6 V6 O14 161.3(5) . . ?
O6 V6 O25 78.0(4) . . ?
O6 V6 O26 92.6(4) . . ?
O12 V6 V8 83.3(3) . . ?
O14 V6 V8 126.1(3) . . ?
O14 V6 O12 81.3(4) . . ?
O14 V6 O26 93.9(4) . . ?
O25 V6 V8 38.1(3) . . ?
O25 V6 O12 85.3(4) . . ?
O25 V6 O14 89.3(4) . . ?
O25 V6 O26 156.7(5) . . ?
O26 V6 V8 129.2(4) . . ?
O26 V6 O12 72.5(4) . . ?
O44 V6 V8 103.5(5) . . ?
O44 V6 O6 97.9(5) . . ?
O44 V6 O12 171.6(5) . . ?
O44 V6 O14 98.3(6) . . ?
O44 V6 O25 103.2(6) . . ?
O44 V6 O26 99.2(6) . . ?
O3 V7 V5 118.8(5) 2_655 . ?
O3 V7 O7 84.9(5) 2_655 . ?
O3 V7 O33 92.1(6) 2_655 . ?
O3 V7 O40 146.1(5) 2_655 . ?
O7 V7 V5 36.3(3) . . ?
O33 V7 V5 121.7(4) . . ?
O33 V7 O7 141.8(5) . . ?
O33 V7 O40 89.2(6) . . ?
O39 V7 V5 109.8(6) . . ?
O39 V7 O3 104.9(6) . 2_655 ?
O39 V7 O7 110.1(7) . . ?
O39 V7 O33 107.5(7) . . ?
O39 V7 O40 107.0(6) . . ?
O40 V7 V5 37.6(4) . . ?
O40 V7 O7 73.6(5) . . ?
O6 V8 V6 38.6(3) . . ?
O6 V8 O10 85.2(4) . . ?
O6 V8 O24 163.2(4) . . ?
O6 V8 O28 94.3(4) . . ?
O10 V8 V6 83.3(3) . . ?
O24 V8 V6 128.7(3) . . ?
O24 V8 O10 81.6(4) . . ?
O25 V8 V6 38.5(3) . . ?
O25 V8 O6 77.1(4) . . ?
O25 V8 O10 84.1(4) . . ?
O25 V8 O24 91.2(4) . . ?
O25 V8 O28 158.5(5) . . ?
O28 V8 V6 130.1(3) . . ?
O28 V8 O10 75.5(4) . . ?
O28 V8 O24 92.4(5) . . ?
O41 V8 V6 103.8(5) . . ?
O41 V8 O6 98.0(5) . . ?
O41 V8 O10 172.0(6) . . ?
O41 V8 O24 96.5(5) . . ?
O41 V8 O25 103.7(6) . . ?
O41 V8 O28 96.9(6) . . ?
V5 V9 V3 74.89(12) 2_655 . ?
O7 V9 V3 113.3(4) 2_655 . ?
O7 V9 V5 38.8(4) 2_655 2_655 ?
O7 V9 O31 141.2(5) 2_655 . ?
O15 V9 V3 36.5(4) . . ?
O15 V9 V5 41.6(4) . 2_655 ?
O15 V9 O7 80.1(5) . 2_655 ?
O15 V9 O16 139.7(6) . . ?
O15 V9 O31 74.0(6) . . ?
O16 V9 V3 122.0(4) . . ?
O16 V9 V5 115.7(4) . 2_655 ?
O16 V9 O7 89.9(6) . 2_655 ?
O16 V9 O31 91.6(6) . . ?
O31 V9 V3 37.6(4) . . ?
O31 V9 V5 108.2(4) . 2_655 ?
O46 V9 V3 115.5(6) . . ?
O46 V9 V5 118.9(5) . 2_655 ?
O46 V9 O7 104.7(6) . 2_655 ?
O46 V9 O15 112.9(7) . . ?
O46 V9 O16 107.4(7) . . ?
O46 V9 O31 111.7(7) . . ?
O10 V10 V11 82.2(3) . . ?
O28 V10 V11 129.6(3) . . ?
O28 V10 O10 74.9(4) . . ?
O28 V10 O34 92.8(5) . . ?
O29 V10 V11 39.4(3) . . ?
O29 V10 O10 84.1(5) . . ?
O29 V10 O28 158.3(5) . . ?
O29 V10 O34 89.4(5) . . ?
O29 V10 O36 77.2(5) . . ?
O34 V10 V11 127.4(3) . . ?
O34 V10 O10 81.2(4) . . ?
O36 V10 V11 37.9(3) . . ?
O36 V10 O10 85.7(4) . . ?
O36 V10 O28 95.4(5) . . ?
O36 V10 O34 162.2(5) . . ?
O37 V10 V11 107.5(5) . . ?
O37 V10 O10 169.7(6) . . ?
O37 V10 O28 95.8(6) . . ?
O37 V10 O29 105.4(6) . . ?
O37 V10 O34 95.1(5) . . ?
O37 V10 O36 99.8(6) . . ?
O5 V11 V10 106.6(5) . . ?
O5 V11 O18 95.1(6) . . ?
O5 V11 O23 169.8(6) . . ?
O5 V11 O29 102.2(6) . . ?
O5 V11 O32 97.1(6) . . ?
O5 V11 O36 101.4(6) . . ?
O18 V11 V10 125.0(3) . . ?
O18 V11 O23 80.0(5) . . ?
O23 V11 V10 83.5(3) . . ?
O29 V11 V10 38.7(4) . . ?
O29 V11 O18 88.0(5) . . ?
O29 V11 O23 86.7(5) . . ?
O32 V11 V10 131.6(4) . . ?
O32 V11 O18 93.2(5) . . ?
O32 V11 O23 74.3(5) . . ?
O32 V11 O29 160.4(6) . . ?
O36 V11 V10 39.0(3) . . ?
O36 V11 O18 160.0(5) . . ?
O36 V11 O23 85.2(5) . . ?
O36 V11 O29 77.7(5) . . ?
O36 V11 O32 95.8(5) . . ?
O4 V12 V1 39.8(3) . . ?
O4 V12 O22 160.9(4) . . ?
O4 V12 O23 85.4(4) . . ?
O4 V12 O32 96.0(5) . . ?
O8 V12 V1 39.0(3) . . ?
O8 V12 O4 78.6(5) . . ?
O8 V12 O22 88.3(5) . . ?
O8 V12 O23 87.4(4) . . ?
O8 V12 O32 159.4(5) . . ?
O13 V12 V1 107.7(5) . . ?
O13 V12 O4 99.8(5) . . ?
O13 V12 O8 103.5(6) . . ?
O13 V12 O22 96.7(5) . . ?
O13 V12 O23 168.7(6) . . ?
O13 V12 O32 97.0(6) . . ?
O22 V12 V1 125.0(4) . . ?
O22 V12 O23 80.2(4) . . ?
O22 V12 O32 91.5(5) . . ?
O23 V12 V1 82.7(3) . . ?
O32 V12 V1 131.3(3) . . ?
O32 V12 O23 72.3(4) . . ?
O10 P1 O23 109.7(6) . . ?
O10 P1 C5 103.9(7) . . ?
O12 P1 O10 115.5(6) . . ?
O12 P1 O23 111.5(6) . . ?
O12 P1 C5 120.3(7) . . ?
O23 P1 C5 93.7(5) . . ?
O1 P2 O35 106.5(8) . . ?
O1 P2 C17 105.7(9) . . ?
O27 P2 O1 110.4(7) . . ?
O27 P2 O35 115.3(8) . . ?
O27 P2 C17 107.9(9) . . ?
O35 P2 C17 110.6(9) . . ?
O3 P3 O16 116.0(9) . . ?
O3 P3 O33 109.9(9) . . ?
O3 P3 C15 105.4(8) . . ?
O16 P3 O33 108.9(8) . . ?
O16 P3 C15 108.3(9) . . ?
O33 P3 C15 107.9(9) . . ?
O2 P4 O38 115.5(8) . . ?
O2 P4 C29 104.0(9) . . ?
O30 P4 O2 110.1(7) 2_655 . ?
O30 P4 O38 109.9(8) 2_655 . ?
O30 P4 C29 109.3(8) 2_655 . ?
O38 P4 C29 107.8(9) . . ?
P2 O1 V5 134.3(8) . . ?
P4 O2 V3 156.0(9) . . ?
P3 O3 V7 134.8(8) . 2_655 ?
V12 O4 V1 101.7(4) . . ?
C31 O4 V1 127.3(13) . . ?
C31 O4 V12 130.6(14) . . ?
V6 O6 V8 101.4(4) . . ?
C43 O6 V6 123.5(12) . . ?
C43 O6 V8 125.9(12) . . ?
V5 O7 V7 104.4(5) . . ?
V5 O7 V9 100.8(6) . 2_655 ?
V9 O7 V7 139.5(7) 2_655 . ?
V12 O8 V1 104.5(5) . . ?
C13 O8 V1 123.4(12) . . ?
C13 O8 V12 129.4(12) . . ?
V2 O9 V2 100.5(7) . 2_655 ?
V2 O9 V4 143.5(7) 2_655 . ?
V2 O9 V4 110.0(6) . . ?
V8 O10 V10 94.7(4) . . ?
P1 O10 V8 128.9(7) . . ?
P1 O10 V10 131.6(7) . . ?
C11 O11 V4 140.06(9) . . ?
V1 O12 V6 97.2(5) . . ?
P1 O12 V1 132.6(6) . . ?
P1 O12 V6 127.6(6) . . ?
C6 O14 V6 133.1(13) . . ?
V3 O15 V5 139.6(6) . 2_655 ?
V9 O15 V3 107.7(6) . . ?
V9 O15 V5 99.0(7) . 2_655 ?
P3 O16 V9 132.7(9) . . ?
C1 O18 V11 131.7(11) . . ?
C6 O20 V1 129.7(11) . . ?
C1 O22 V12 133.3(11) . . ?
V11 O23 V12 97.5(4) . . ?
P1 O23 V11 131.9(6) . . ?
P1 O23 V12 128.6(7) . . ?
C4 O24 V8 126.3(12) . . ?
V8 O25 V6 103.4(5) . . ?
C27 O25 V6 128.8(12) . . ?
C27 O25 V8 124.5(11) . . ?
V6 O26 V1 109.4(5) . . ?
C23 O26 V1 122.1(11) . . ?
C23 O26 V6 120.3(11) . . ?
P2 O27 V3 140.2(9) . 2_655 ?
V10 O28 V8 108.3(5) . . ?
C33 O28 V8 125.6(13) . . ?
C33 O28 V10 117.4(13) . . ?
V10 O29 V11 101.9(5) . . ?
C2 O29 V10 134.9(12) . . ?
C2 O29 V11 122.2(12) . . ?
P4 O30 V4 138.4(9) 2_655 . ?
V9 O31 V3 104.8(6) . . ?
C3 O31 V3 127.0(13) . . ?
C3 O31 V9 128.2(12) . . ?
V11 O32 V12 109.8(5) . . ?
C9 O32 V11 129.0(13) . . ?
C9 O32 V12 117.0(12) . . ?
P3 O33 V7 145.0(8) . . ?
C4 O34 V10 133.2(15) . . ?
P2 O35 V4 146.8(8) . . ?
V11 O36 V10 103.2(5) . . ?
C35 O36 V10 123.1(12) . . ?
C35 O36 V11 133.7(12) . . ?
P4 O38 V2 134.0(8) . . ?
V5 O40 V7 103.4(5) . . ?
C25 O40 V5 127.3(12) . . ?
C25 O40 V7 128.9(12) . . ?
C11 O43 V2 131.88(8) . . ?
O18 C1 C8 116.6(17) . . ?
O22 C1 O18 125.4(12) . . ?
O22 C1 C8 116.9(18) . . ?
O29 C2 H2A 109.5 . . ?
O29 C2 H2B 109.5 . . ?
O29 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O31 C3 H3A 109.5 . . ?
O31 C3 H3B 109.5 . . ?
O31 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O24 C4 C32 109.3(19) . . ?
O34 C4 O24 128.3(19) . . ?
O34 C4 C32 122(2) . . ?
O14 C6 O20 125.4(16) . . ?
O14 C6 C20 120.4(18) . . ?
O20 C6 C20 114.0(16) . . ?
C10 C8 C1 119.9(13) . . ?
C10 C8 C18 120.0 . . ?
C18 C8 C1 120.1(13) . . ?
C8 C10 H10 120.0 . . ?
C12 C10 C8 120.0 . . ?
C12 C10 H10 120.0 . . ?
C10 C12 H12 120.0 . . ?
C14 C12 C10 120.0 . . ?
C14 C12 H12 120.0 . . ?
C12 C14 C16 120.0 . . ?
C12 C14 C15 122.0(12) . . ?
C16 C14 C15 117.9(12) . . ?
C14 C16 H16 120.0 . . ?
C18 C16 C14 120.0 . . ?
C18 C16 H16 120.0 . . ?
C8 C18 H18 120.0 . . ?
C16 C18 C8 120.0 . . ?
C16 C18 H18 120.0 . . ?
O32 C9 H9A 109.5 . . ?
O32 C9 H9B 109.5 . . ?
O32 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O11 C11 C41 117.6(6) . . ?
O43 C11 O11 103.997(1) . . ?
O43 C11 C41 138.3(6) . . ?
O8 C13 H13A 109.5 . . ?
O8 C13 H13B 109.5 . . ?
O8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P3 C15 H15A 108.4 . . ?
P3 C15 H15B 108.4 . . ?
C14 C15 P3 115.5(12) . . ?
C14 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
P2 C17 H17A 108.7 . . ?
P2 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C26 C17 P2 114.1(13) . . ?
C26 C17 H17A 108.7 . . ?
C26 C17 H17B 108.7 . . ?
C22 C20 C6 116.2(12) . . ?
C22 C20 C30 120.0 . . ?
C30 C20 C6 122.9(12) . . ?
C20 C22 H22 120.0 . . ?
C20 C22 C24 120.0 . . ?
C24 C22 H22 120.0 . . ?
C22 C24 H24 120.0 . . ?
C22 C24 C26 120.0 . . ?
C26 C24 H24 120.0 . . ?
C24 C26 C17 121.5(11) . . ?
C28 C26 C17 118.5(11) . . ?
C28 C26 C24 120.0 . . ?
C26 C28 H28 120.0 . . ?
C26 C28 C30 120.0 . . ?
C30 C28 H28 120.0 . . ?
C20 C30 H30 120.0 . . ?
C28 C30 C20 120.0 . . ?
C28 C30 H30 120.0 . . ?
O26 C23 H23A 109.5 . . ?
O26 C23 H23B 109.5 . . ?
O26 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O40 C25 H25A 109.5 . . ?
O40 C25 H25B 109.5 . . ?
O40 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O25 C27 H27A 109.5 . . ?
O25 C27 H27B 109.5 . . ?
O25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P4 C29 H29A 108.3 . . ?
P4 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C38 C29 P4 116.0(13) . . ?
C38 C29 H29A 108.3 . . ?
C38 C29 H29B 108.3 . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C4 116.1(14) . . ?
C34 C32 C42 120.0 . . ?
C42 C32 C4 123.8(14) . . ?
C32 C34 H34 120.0 . . ?
C32 C34 C36 120.0 . . ?
C36 C34 H34 120.0 . . ?
C34 C36 H36 120.0 . . ?
C38 C36 C34 120.0 . . ?
C38 C36 H36 120.0 . . ?
C36 C38 C29 115.5(13) . . ?
C40 C38 C29 124.4(13) . . ?
C40 C38 C36 120.0 . . ?
C38 C40 H40 120.0 . . ?
C38 C40 C42 120.0 . . ?
C42 C40 H40 120.0 . . ?
C32 C42 H42 120.0 . . ?
C40 C42 C32 120.0 . . ?
C40 C42 H42 120.0 . . ?
O28 C33 H33A 109.5 . . ?
O28 C33 H33B 109.5 . . ?
O28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O36 C35 H35A 109.5 . . ?
O36 C35 H35B 109.5 . . ?
O36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O6 C43 H43A 109.5 . . ?
O6 C43 H43B 109.5 . . ?
O6 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
P1 C5 H5A 103.4 . . ?
P1 C5 H5B 103.4 . . ?
H5A C5 H5B 105.2 . . ?
C7 C5 P1 135.1(10) . . ?
C7 C5 H5A 103.4 . . ?
C7 C5 H5B 103.4 . . ?
C5 C7 C19 112.4(7) . . ?
C5 C7 C37 123.6(8) . . ?
C19 C7 C37 120.0 . . ?
C7 C19 H19 120.0 . . ?
C21 C19 C7 120.0 . . ?
C21 C19 H19 120.0 . . ?
C19 C21 H21 120.0 . . ?
C19 C21 C41 120.0 . . ?
C41 C21 H21 120.0 . . ?
C11 C41 C21 110.3(8) . . ?
C11 C41 C39 129.3(8) . . ?
C39 C41 C21 120.0 . . ?
C41 C39 H39 120.0 . . ?
C41 C39 C37 120.0 . . ?
C37 C39 H39 120.0 . . ?
C7 C37 H37 120.0 . . ?
C39 C37 C7 120.0 . . ?
C39 C37 H37 120.0 . . ?

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
V1 V12 O8 C13 161.6(16) . . . . ?
V1 O20 C6 O14 13(3) . . . . ?
V1 O20 C6 C20 -172.7(10) . . . . ?
V2 V2 O38 P4 -62.3(12) 2_655 . . . ?
V2 O43 C11 O11 41.49(12) . . . . ?
V2 O43 C11 C41 -133.9(8) . . . . ?
V4 O11 C11 O43 21.77(13) . . . . ?
V4 O11 C11 C41 -161.7(6) . . . . ?
V6 O14 C6 O20 -16(3) . . . . ?
V6 O14 C6 C20 170.0(10) . . . . ?
V7 V5 O7 V9 148.0(9) . . . 2_655 ?
V8 O24 C4 O34 20(3) . . . . ?
V8 O24 C4 C32 -165.4(9) . . . . ?
V9 V3 O2 P4 135(2) . . . . ?
V9 V5 O7 V7 -148.0(9) 2_655 . . . ?
V10 O34 C4 O24 -21(4) . . . . ?
V10 O34 C4 C32 165.2(11) . . . . ?
V11 O18 C1 O22 4(3) . . . . ?
V11 O18 C1 C8 -163.1(10) . . . . ?
V12 O22 C1 O18 -7(3) . . . . ?
V12 O22 C1 C8 160.9(10) . . . . ?
P1 C5 C7 C19 -91.3(16) . . . . ?
P1 C5 C7 C37 66.2(17) . . . . ?
P2 C17 C26 C24 -88.7(15) . . . . ?
P2 C17 C26 C28 91.9(14) . . . . ?
P4 C29 C38 C36 -86.8(16) . . . . ?
P4 C29 C38 C40 89.1(16) . . . . ?
O1 V5 O7 V7 -80.7(10) . . . . ?
O1 V5 O7 V9 67.2(12) . . . 2_655 ?
O1 P2 O27 V3 32.3(16) . . . 2_655 ?
O1 P2 O35 V4 -141.8(14) . . . . ?
O1 P2 C17 C26 -57.9(15) . . . . ?
O2 P4 O38 V2 151.3(10) . . . . ?
O2 P4 C29 C38 75.0(17) . . . . ?
O3 P3 O16 V9 28.3(14) . . . . ?
O3 P3 O33 V7 -25.6(16) . . . . ?
O3 P3 C15 C14 -175.4(14) . . . . ?
O4 V12 O8 V1 -4.2(5) . . . . ?
O4 V12 O8 C13 157.5(14) . . . . ?
O9 V2 O38 P4 -109.0(12) . . . . ?
O9 V2 O38 P4 -36.3(11) 2_655 . . . ?
O9 V4 O35 P2 99.5(17) . . . . ?
O10 P1 O12 V1 142.3(7) . . . . ?
O10 P1 O12 V6 -15.2(9) . . . . ?
O10 P1 O23 V11 14.0(9) . . . . ?
O10 P1 O23 V12 -146.3(6) . . . . ?
O10 P1 C5 C7 81.7(16) . . . . ?
O11 V4 O35 P2 172.4(17) . . . . ?
O11 C11 C41 C21 -151.9(5) . . . . ?
O11 C11 C41 C39 20.3(10) . . . . ?
O12 P1 O10 V8 12.3(9) . . . . ?
O12 P1 O10 V10 -136.7(7) . . . . ?
O12 P1 O23 V11 143.2(7) . . . . ?
O12 P1 O23 V12 -17.1(8) . . . . ?
O12 P1 C5 C7 -49.5(18) . . . . ?
O13 V12 O8 V1 -101.6(6) . . . . ?
O13 V12 O8 C13 60.0(15) . . . . ?
O14 C6 C20 C22 -5(2) . . . . ?
O14 C6 C20 C30 -174.0(14) . . . . ?
O15 V3 O2 P4 89(3) . . . . ?
O15 V5 O7 V7 -154.4(7) 2_655 . . . ?
O15 V5 O7 V9 -6.5(6) 2_655 . . 2_655 ?
O16 P3 O3 V7 29.4(17) . . . 2_655 ?
O16 P3 O33 V7 -153.7(12) . . . . ?
O16 P3 C15 C14 -50.6(17) . . . . ?
O17 V3 O2 P4 -100(2) . . . . ?
O18 C1 C8 C10 -10(2) . . . . ?
O18 C1 C8 C18 171.1(13) . . . . ?
O19 V5 O7 V7 101.4(7) . . . . ?
O19 V5 O7 V9 -110.7(7) . . . 2_655 ?
O20 C6 C20 C22 -179.4(12) . . . . ?
O20 C6 C20 C30 12(2) . . . . ?
O21 V2 O38 P4 72.4(12) . . . . ?
O22 V12 O8 V1 161.9(5) . . . . ?
O22 V12 O8 C13 -36.4(14) . . . . ?
O22 C1 C8 C10 -178.4(13) . . . . ?
O22 C1 C8 C18 3(2) . . . . ?
O23 V12 O8 V1 81.6(5) . . . . ?
O23 V12 O8 C13 -116.7(14) . . . . ?
O23 P1 O10 V8 139.3(7) . . . . ?
O23 P1 O10 V10 -9.7(9) . . . . ?
O23 P1 O12 V1 16.2(9) . . . . ?
O23 P1 O12 V6 -141.2(6) . . . . ?
O23 P1 C5 C7 -167.0(15) . . . . ?
O24 C4 C32 C34 174.7(12) . . . . ?
O24 C4 C32 C42 -2(2) . . . . ?
O27 V3 O2 P4 10(2) 2_655 . . . ?
O27 P2 O1 V5 30.3(13) . . . . ?
O27 P2 O35 V4 -19.0(19) . . . . ?
O27 P2 C17 C26 -176.0(12) . . . . ?
O30 V4 O35 P2 16.1(16) . . . . ?
O30 P4 O2 V3 -10(3) 2_655 . . . ?
O30 P4 O38 V2 26.0(14) 2_655 . . . ?
O30 P4 C29 C38 -167.5(14) 2_655 . . . ?
O31 V3 O2 P4 157(2) . . . . ?
O32 V12 O8 V1 72.3(14) . . . . ?
O32 V12 O8 C13 -126.1(16) . . . . ?
O33 P3 O3 V7 -94.8(14) . . . 2_655 ?
O33 P3 O16 V9 152.9(9) . . . . ?
O33 P3 C15 C14 67.2(16) . . . . ?
O34 C4 C32 C34 -10(2) . . . . ?
O34 C4 C32 C42 173.1(15) . . . . ?
O35 P2 O1 V5 156.2(9) . . . . ?
O35 P2 O27 V3 -88.4(14) . . . 2_655 ?
O35 P2 C17 C26 57.0(16) . . . . ?
O38 P4 O2 V3 -135(2) . . . . ?
O38 P4 C29 C38 -48.1(18) . . . . ?
O40 V5 O7 V7 -6.2(5) . . . . ?
O40 V5 O7 V9 141.7(7) . . . 2_655 ?
O42 V4 O35 P2 -93.9(15) . . . . ?
O43 V2 O38 P4 154.9(12) . . . . ?
O43 C11 C41 C21 23.0(10) . . . . ?
O43 C11 C41 C39 -164.7(5) . . . . ?
C1 C8 C10 C12 -179.1(13) . . . . ?
C1 C8 C18 C16 179.1(13) . . . . ?
C4 C32 C34 C36 -176.6(13) . . . . ?
C4 C32 C42 C40 176.3(14) . . . . ?
C6 C20 C22 C24 -169.1(14) . . . . ?
C6 C20 C30 C28 168.4(14) . . . . ?
C8 C10 C12 C14 0.0 . . . . ?
C10 C8 C18 C16 0.0 . . . . ?
C10 C12 C14 C16 0.0 . . . . ?
C10 C12 C14 C15 -175.4(13) . . . . ?
C12 C14 C16 C18 0.0 . . . . ?
C12 C14 C15 P3 85.1(16) . . . . ?
C14 C16 C18 C8 0.0 . . . . ?
C16 C14 C15 P3 -90.4(14) . . . . ?
C18 C8 C10 C12 0.0 . . . . ?
C11 C41 C39 C37 -171.6(11) . . . . ?
C15 P3 O3 V7 149.2(13) . . . 2_655 ?
C15 P3 O16 V9 -89.9(11) . . . . ?
C15 P3 O33 V7 88.8(14) . . . . ?
C15 C14 C16 C18 175.6(12) . . . . ?
C17 P2 O1 V5 -86.1(11) . . . . ?
C17 P2 O27 V3 147.4(13) . . . 2_655 ?
C17 P2 O35 V4 103.8(16) . . . . ?
C17 C26 C28 C30 179.4(13) . . . . ?
C20 C22 C24 C26 0.0 . . . . ?
C22 C20 C30 C28 0.0 . . . . ?
C22 C24 C26 C17 -179.3(14) . . . . ?
C22 C24 C26 C28 0.0 . . . . ?
C24 C26 C28 C30 0.0 . . . . ?
C26 C28 C30 C20 0.0 . . . . ?
C30 C20 C22 C24 0.0 . . . . ?
C29 P4 O2 V3 107(2) . . . . ?
C29 P4 O38 V2 -93.1(12) . . . . ?
C29 C38 C40 C42 -175.7(14) . . . . ?
C32 C34 C36 C38 0.0 . . . . ?
C34 C32 C42 C40 0.0 . . . . ?
C34 C36 C38 C29 176.1(13) . . . . ?
C34 C36 C38 C40 0.0 . . . . ?
C36 C38 C40 C42 0.0 . . . . ?
C38 C40 C42 C32 0.0 . . . . ?
C42 C32 C34 C36 0.0 . . . . ?
C5 P1 O10 V8 -121.6(7) . . . . ?
C5 P1 O10 V10 89.4(8) . . . . ?
C5 P1 O12 V1 -91.8(9) . . . . ?
C5 P1 O12 V6 110.7(8) . . . . ?
C5 P1 O23 V11 -92.2(9) . . . . ?
C5 P1 O23 V12 107.6(9) . . . . ?
C5 C7 C19 C21 158.4(11) . . . . ?
C5 C7 C37 C39 -155.9(11) . . . . ?
C7 C19 C21 C41 0.0 . . . . ?
C19 C7 C37 C39 0.0 . . . . ?
C19 C21 C41 C11 173.1(9) . . . . ?
C19 C21 C41 C39 0.0 . . . . ?
C21 C41 C39 C37 0.0 . . . . ?
C41 C39 C37 C7 0.0 . . . . ?
C37 C7 C19 C21 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.053 0.250 134.6 63.6 ?
2 0.000 -0.053 0.750 134.6 64.3 ?
3 -0.954 -0.118 -0.963 9453.3 1825.8 ?
4 0.192 0.139 0.317 7.2 1.7 ?
5 0.192 0.861 0.817 7.2 1.7 ?
6 0.308 0.361 0.683 7.2 1.7 ?
7 0.308 0.639 0.183 7.2 1.7 ?
8 0.500 0.447 0.750 134.6 64.3 ?
9 0.500 0.553 0.250 134.6 63.6 ?
10 0.692 0.361 0.817 7.2 1.7 ?
11 0.692 0.639 0.317 7.2 1.7 ?
12 0.808 0.139 0.183 7.2 1.7 ?
13 0.808 0.861 0.683 7.2 1.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
