# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2303754'
loop_
_audit_author_name
_audit_author_address
'Jian-Fang Ma'
;Northeast Normal University
China
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-04-12 downloaded from the CCDC.
;
_audit_creation_date             2023-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Mn4 O40 P W10, C136 H156 Mn2 N8 O18 S16, 2[C2H5OH], 4[H2O]'
_chemical_formula_sum            'C140 H179 Mn6 N8 O64 P S16 W10'
_chemical_formula_weight         5709.97
_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'
Mn Mn 0.3368 0.7283 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   14.816(3)
_cell_length_b                   14.816(3)
_cell_length_c                   44.354(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9736(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.653
_cell_measurement_theta_min      2.899
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.442
_exptl_absorpt_coefficient_mu    6.512
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0914 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.8519.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5496
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            74309
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.021
_diffrn_reflns_theta_max         25.021
_diffrn_reflns_theta_min         2.750
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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           30.0
_diffrn_source_power             1.5
_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                3385
_reflns_number_total             4377
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         4.461
_refine_diff_density_min         -3.964
_refine_diff_density_rms         0.275
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4377
_refine_ls_number_restraints     349
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.1058
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1426P)²+563.8322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2748
_refine_ls_wR_factor_ref         0.2950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Mn2_$3-O7A_$3
 1.83 with sigma of 0.01
 H4-H6a
 1.95 with sigma of 0.01
 C7-C6
 1.53 with sigma of 0.01
 Mn2_$5-O7B_$5
 1.83 with sigma of 0.02
 Mn2_$4-O8_$4
 1.623 with sigma of 0.02
 W2A_$2-O7A_$3 \\sim W2A_$4-O7A_$3
 with sigma of 0.02
 W2B_$3-O7B_$5 \\sim W2B_$5-O7B_$5
 with sigma of 0.02
 W2B_$3-O6_$2 \\sim W2A_$2-O6_$2
 with sigma of 0.02
 W2B_$5-O6_$4 \\sim W2A_$4-O6_$4
 with sigma of 0.02
3. Rigid bond restraints
 P1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Mn2: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O4: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
W2A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
W2B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O8 \\sim Mn2: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
O10 \\sim P1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C17) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7B) \\sim Ueq, Uanis(O7A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O5A) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O5B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C4) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(W2B)=Sof(O5B)=1-FVAR(1)
 Sof(O7B)=0.5*(1-FVAR(2))
 Sof(O7A)=0.5*FVAR(2)
 Sof(W2A)=Sof(O5A)=FVAR(1)
 Fixed Sof: H1Wa(0.25) H1Wb(0.25) O9(0.25)
 Fixed X: O6(0.6976) C6(0.52256) C7(0.58006) C14(0.58695) C15(0.61285)
 C16(0.5029) C17(0.6569)
 Fixed Y: O6(0.5836) C6(0.72773) C7(0.76155) C14(0.78344) C15(0.86379)
 C16(0.74357) C17(0.70534)
 Fixed Z: O6(0.4596) C6(0.17986) C7(0.2057) C14(0.34935) C15(0.36469)
 C16(0.36314) C17(0.35328)
7.a Riding coordinates:
 C17(H17a,H17b,H17c)
7.b Rotating group:
 O1W(H1Wa,H1Wb)
7.c Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C7(H7a,H7b)
7.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1), C2(H2), C3(H3), C10(H10), C12(H12)
7.e Fitted hexagon refined as free rotating group:
 C4(C5,N1,C1,C2,C3)
7.f Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C16(H16a,H16b,H16c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
W1 W 0.500000 0.500000 0.41975(2) 0.0490(4) Uani 1 4 d S T P A .
W2A W 0.6068(2) 0.67842(19) 0.46003(4) 0.0803(10) Uani 0.485(5) 1 d . . P A 1
W2B W 0.5407(2) 0.70313(12) 0.46005(3) 0.0685(10) Uani 0.515(5) 1 d . . P A 2
Mn2 Mn 0.4035(2) 0.7172(2) 0.500000 0.0522(10) Uani 1 2 d S TU P . .
O3 O 0.500000 0.500000 0.3816(6) 0.095(9) Uani 1 4 d S T P . .
O4 O 0.5452(11) 0.6175(9) 0.4290(4) 0.087(4) Uani 1 1 d . . . . .
O5A O 0.653(2) 0.764(2) 0.4427(8) 0.090(7) Uani 0.485(5) 1 d . U P A 1
O5B O 0.557(3) 0.797(2) 0.4420(8) 0.101(8) Uani 0.515(5) 1 d . U P A 2
O6 O 0.697600 0.583600 0.459599 0.154(7) Uani 1 1 d . U . . .
Mn1 Mn 0.500000 0.500000 0.09761(13) 0.0760(17) Uani 1 4 d S T P . .
S1 S 0.5915(6) 0.6605(6) 0.15713(17) 0.115(3) Uani 1 1 d . . . . .
S2 S 0.7338(3) 0.8777(3) 0.24667(9) 0.0496(9) Uani 1 1 d . . . . .
O1 O 0.6178(11) 0.5683(12) 0.1065(3) 0.095(4) Uani 1 1 d . . . . .
O1W O 0.500000 0.500000 0.0444(5) 0.065(6) Uani 1 4 d S T P . .
H1WA H 0.537201 0.460808 0.030195 0.097 Uiso 0.25 1 d R U P . .
H1WB H 0.462809 0.539182 0.030195 0.097 Uiso 0.25 1 d R U P . .
O2 O 0.5466(7) 0.8381(7) 0.2225(2) 0.050(2) Uani 1 1 d . . . . .
C4 C 0.5968(14) 0.8051(11) 0.1242(4) 0.154(9) Uani 1 1 d G U . . .
H4 H 0.582574 0.840819 0.141322 0.185 Uiso 1 1 calc DR U . . .
C5 C 0.6004(13) 0.7117(12) 0.1267(3) 0.127(8) Uani 1 1 d G . . . .
N1 N 0.6212(12) 0.6594(11) 0.1016(5) 0.107(6) Uani 1 1 d G . . . .
C1 C 0.6384(15) 0.7006(16) 0.0740(4) 0.149(8) Uani 1 1 d G U . . .
H1 H 0.652559 0.664880 0.056866 0.179 Uiso 1 1 calc R U . . .
C2 C 0.6347(17) 0.7940(16) 0.0715(3) 0.165(9) Uani 1 1 d G U . . .
H2 H 0.646440 0.822202 0.052687 0.198 Uiso 1 1 calc R U . . .
C3 C 0.6139(15) 0.8463(11) 0.0966(5) 0.179(10) Uani 1 1 d G U . . .
H3 H 0.611448 0.910172 0.094914 0.214 Uiso 1 1 calc R U . . .
C6 C 0.522560 0.727730 0.179860 0.153(10) Uani 1 1 d D U . . .
H6A H 0.498454 0.779198 0.168122 0.184 Uiso 1 1 calc DR U . . .
H6B H 0.471136 0.691985 0.187642 0.184 Uiso 1 1 calc R U . . .
C7 C 0.580060 0.761550 0.205700 0.100(7) Uani 1 1 d D . . . .
H7A H 0.588839 0.711021 0.220007 0.120 Uiso 1 1 calc R U . . .
H7B H 0.640183 0.777509 0.197549 0.120 Uiso 1 1 calc R U . . .
C8 C 0.5545(10) 0.8259(9) 0.2521(3) 0.042(3) Uani 1 1 d . . . . .
C9 C 0.4829(10) 0.7980(9) 0.2702(3) 0.040(3) Uani 1 1 d . . . . .
C10 C 0.4914(12) 0.7842(11) 0.3011(4) 0.056(4) Uani 1 1 d . . . . .
H10 H 0.440878 0.764804 0.312611 0.067 Uiso 1 1 calc R U . . .
C11 C 0.5756(12) 0.7992(12) 0.3154(4) 0.059(4) Uani 1 1 d . . . . .
C12 C 0.6453(11) 0.8303(12) 0.2982(3) 0.054(4) Uani 1 1 d . . . . .
H12 H 0.701499 0.842422 0.307680 0.065 Uiso 1 1 calc R U . . .
C13 C 0.6380(10) 0.8448(10) 0.2676(3) 0.044(3) Uani 1 1 d . . . . .
C14 C 0.586949 0.783440 0.349350 0.083(5) Uani 1 1 d . . . . .
C15 C 0.612850 0.863791 0.364690 0.127(8) Uani 1 1 d . U . . .
H15A H 0.674472 0.880290 0.358850 0.190 Uiso 1 1 calc R U . . .
H15B H 0.610440 0.853611 0.386507 0.190 Uiso 1 1 calc R U . . .
H15C H 0.571466 0.912773 0.359271 0.190 Uiso 1 1 calc R U . . .
C16 C 0.502900 0.743569 0.363141 0.115(7) Uani 1 1 d . U . . .
H16A H 0.450232 0.778942 0.356892 0.172 Uiso 1 1 calc R U . . .
H16B H 0.508002 0.744809 0.385166 0.172 Uiso 1 1 calc R U . . .
H16C H 0.495842 0.681045 0.356328 0.172 Uiso 1 1 calc R U . . .
C17 C 0.656900 0.705340 0.353281 0.127(9) Uani 1 1 d . U . . .
H17A H 0.653560 0.664920 0.335820 0.191 Uiso 1 1 d R U . . .
H17B H 0.643110 0.671390 0.371670 0.191 Uiso 1 1 d R U . . .
H17C H 0.717830 0.730690 0.354750 0.191 Uiso 1 1 d R U . . .
P1 P 0.500000 0.500000 0.500000 0.041(2) Uani 1 8 d S TU P . .
O9 O 0.491(3) 0.548(2) 0.5280(8) 0.040(6) Uani 0.25 1 d . U P . .
O10 O 0.3991(13) 0.5340(13) 0.500000 0.070(4) Uani 1 2 d S TU P . .
O7A O 0.311(3) 0.636(3) 0.500000 0.138(15) Uani 0.485(5) 2 d S TU P A 1
O8 O 0.3575(13) 0.8180(11) 0.500000 0.069(2) Uani 1 2 d S TU P A .
O7B O 0.5247(14) 0.743(3) 0.500000 0.089(8) Uani 0.515(5) 2 d S TU P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O3 1.69(3) . ?
W1 O4 1.910(15) 3_655 ?
W1 O4 1.910(15) . ?
W1 O4 1.910(15) 4_565 ?
W1 O4 1.910(15) 2_665 ?
W1 O9 2.43(4) 12_656 ?
W1 O9 2.43(4) 11_566 ?
W1 O9 2.43(4) 10_556 ?
W1 O9 2.43(4) 9_666 ?
W2A Mn2 2.701(4) 11_566 ?
W2A O4 1.882(15) . ?
W2A O5A 1.63(3) . ?
W2A O6 1.945(4) . ?
W2A O10 2.372(12) 11_566 ?
W2A O7A 1.830(16) 11_566 ?
W2B Mn2 2.705(4) . ?
W2B O4 1.874(16) . ?
W2B O5B 1.62(3) . ?
W2B O6 1.844(3) 3_655 ?
W2B O9 2.47(4) 10_556 ?
W2B O10 2.333(12) 11_566 ?
W2B O7B 1.882(15) . ?
Mn2 O6 1.8253(7) 12_656 ?
Mn2 O6 1.8253(7) 3_655 ?
Mn2 O7A 1.829(10) . ?
Mn2 O8 1.641(13) . ?
Mn2 O7B 1.836(19) . ?
Mn1 O1 2.056(17) . ?
Mn1 O1 2.056(17) 4_565 ?
Mn1 O1 2.056(17) 3_655 ?
Mn1 O1 2.056(17) 2_665 ?
Mn1 O1W 2.36(2) . ?
S1 C5 1.555(16) . ?
S1 C6 1.746(6) . ?
S2 C9 1.792(16) 16_655 ?
S2 C13 1.765(16) . ?
O1 N1 1.37(2) . ?
O1W H1WA 1.0184 . ?
O1W H1WB 1.0182 . ?
O2 C7 1.444(11) . ?
O2 C8 1.334(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C4 C3 1.3900 . ?
C5 N1 1.3900 . ?
N1 C1 1.3900 . ?
C1 H1 0.9500 . ?
C1 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5134(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.39(2) . ?
C8 C13 1.44(2) . ?
C9 C10 1.39(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.42(3) . ?
C11 C12 1.37(2) . ?
C11 C14 1.531(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.38(2) . ?
C14 C15 1.4239(3) . ?
C14 C16 1.5079(3) . ?
C14 C17 1.5631(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9803 . ?
C17 H17B 0.9798 . ?
C17 H17C 0.9799 . ?
P1 O9 1.44(3) . ?
P1 O9 1.44(3) 10_556 ?
P1 O9 1.44(3) 3_655 ?
P1 O9 1.44(3) 9_666 ?
P1 O9 1.44(3) 4_565 ?
P1 O9 1.44(3) 2_665 ?
P1 O9 1.44(3) 11_566 ?
P1 O9 1.44(3) 12_656 ?
P1 O10 1.578(19) 11_566 ?
P1 O10 1.578(19) 9_666 ?
P1 O10 1.578(19) 3_655 ?
P1 O10 1.578(19) . ?
O9 O9 1.02(5) 4_565 ?
O9 O9 1.44(7) 2_665 ?
O9 O9 1.02(5) 3_655 ?
O9 O10 1.60(4) 11_566 ?

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
O3 W1 O4 102.4(5) . . ?
O3 W1 O4 102.4(5) . 4_565 ?
O3 W1 O4 102.4(5) . 2_665 ?
O3 W1 O4 102.4(5) . 3_655 ?
O3 W1 O9 162.7(8) . 11_566 ?
O3 W1 O9 162.7(8) . 10_556 ?
O3 W1 O9 162.7(8) . 12_656 ?
O3 W1 O9 162.7(8) . 9_666 ?
O4 W1 O4 87.4(2) 2_665 3_655 ?
O4 W1 O4 155.2(9) . 2_665 ?
O4 W1 O4 87.4(2) 2_665 4_565 ?
O4 W1 O4 87.4(2) . 4_565 ?
O4 W1 O4 155.2(9) 4_565 3_655 ?
O4 W1 O4 87.4(2) . 3_655 ?
O4 W1 O9 63.1(10) 2_665 9_666 ?
O4 W1 O9 69.1(12) 4_565 9_666 ?
O4 W1 O9 86.9(12) 3_655 9_666 ?
O4 W1 O9 86.9(12) 2_665 11_566 ?
O4 W1 O9 69.1(12) 2_665 12_656 ?
O4 W1 O9 86.9(12) 4_565 10_556 ?
O4 W1 O9 92.4(10) . 9_666 ?
O4 W1 O9 69.1(12) 3_655 10_556 ?
O4 W1 O9 63.1(10) 4_565 11_566 ?
O4 W1 O9 63.1(10) . 10_556 ?
O4 W1 O9 92.4(10) 3_655 11_566 ?
O4 W1 O9 63.1(10) 3_655 12_656 ?
O4 W1 O9 86.9(12) . 12_656 ?
O4 W1 O9 92.4(10) 4_565 12_656 ?
O4 W1 O9 92.4(10) 2_665 10_556 ?
O4 W1 O9 69.1(12) . 11_566 ?
O9 W1 O9 24.3(11) 12_656 9_666 ?
O9 W1 O9 24.3(11) 11_566 9_666 ?
O9 W1 O9 24.3(11) 10_556 12_656 ?
O9 W1 O9 24.3(11) 11_566 10_556 ?
O9 W1 O9 34.6(15) 11_566 12_656 ?
O9 W1 O9 34.6(15) 10_556 9_666 ?
O4 W2A Mn2 124.0(4) . 11_566 ?
O4 W2A O6 89.0(5) . . ?
O4 W2A O10 95.4(6) . 11_566 ?
O5A W2A Mn2 113.9(12) . 11_566 ?
O5A W2A O4 103.4(13) . . ?
O5A W2A O6 105.5(12) . . ?
O5A W2A O10 156.6(12) . 11_566 ?
O5A W2A O7A 107(2) . 11_566 ?
O6 W2A Mn2 42.51(9) . 11_566 ?
O6 W2A O10 88.4(5) . 11_566 ?
O10 W2A Mn2 64.3(5) 11_566 11_566 ?
O7A W2A Mn2 42.4(3) 11_566 11_566 ?
O7A W2A O4 150(2) 11_566 . ?
O7A W2A O6 84.9(4) 11_566 . ?
O7A W2A O10 55(2) 11_566 11_566 ?
O4 W2B Mn2 124.1(5) . . ?
O4 W2B O9 62.5(10) . 10_556 ?
O4 W2B O10 96.9(6) . 11_566 ?
O4 W2B O7B 155.3(13) . . ?
O5B W2B Mn2 111.6(12) . . ?
O5B W2B O4 102.2(13) . . ?
O5B W2B O6 100.3(14) . 3_655 ?
O5B W2B O9 161.3(16) . 10_556 ?
O5B W2B O10 159.6(14) . 11_566 ?
O5B W2B O7B 102.4(18) . . ?
O6 W2B Mn2 42.24(8) 3_655 . ?
O6 W2B O4 89.8(5) 3_655 . ?
O6 W2B O9 70.4(11) 3_655 10_556 ?
O6 W2B O10 86.4(5) 3_655 11_566 ?
O6 W2B O7B 84.2(6) 3_655 . ?
O9 W2B Mn2 73.1(10) 10_556 . ?
O10 W2B Mn2 61.4(5) 11_566 . ?
O10 W2B O9 38.8(9) 11_566 10_556 ?
O7B W2B Mn2 42.7(6) . . ?
O7B W2B O9 93.0(14) . 10_556 ?
O7B W2B O10 58.8(13) . 11_566 ?
W2A Mn2 W2A 82.06(17) 3_655 12_656 ?
W2A Mn2 W2B 136.13(12) 3_655 10_556 ?
W2A Mn2 W2B 82.01(7) 12_656 10_556 ?
W2B Mn2 W2B 81.84(14) 10_556 . ?
O6 Mn2 W2A 126.5(2) 12_656 3_655 ?
O6 Mn2 W2A 46.06(9) 12_656 12_656 ?
O6 Mn2 W2A 46.06(9) 3_655 3_655 ?
O6 Mn2 W2A 126.5(2) 3_655 12_656 ?
O6 Mn2 W2B 42.77(8) 12_656 10_556 ?
O6 Mn2 W2B 123.50(15) 12_656 . ?
O6 Mn2 W2B 42.77(8) 3_655 . ?
O6 Mn2 W2B 123.50(15) 3_655 10_556 ?
O6 Mn2 O6 158.01(16) 3_655 12_656 ?
O6 Mn2 O7A 88.5(5) 12_656 . ?
O6 Mn2 O7A 88.5(5) 3_655 . ?
O6 Mn2 O7B 86.0(3) 3_655 . ?
O6 Mn2 O7B 86.0(3) 12_656 . ?
O7A Mn2 W2A 42.5(5) . 12_656 ?
O7A Mn2 W2A 42.5(5) . 3_655 ?
O7A Mn2 W2B 120.8(14) . 10_556 ?
O8 Mn2 W2A 111.4(5) . 12_656 ?
O8 Mn2 W2A 111.4(5) . 3_655 ?
O8 Mn2 W2B 112.5(5) . 10_556 ?
O8 Mn2 W2B 112.5(5) . . ?
O8 Mn2 O6 100.87(9) . 3_655 ?
O8 Mn2 O6 100.87(9) . 12_656 ?
O8 Mn2 O7A 107(2) . . ?
O8 Mn2 O7B 102.6(16) . . ?
O7B Mn2 W2A 124.4(9) . 3_655 ?
O7B Mn2 W2B 44.0(5) . 10_556 ?
O7B Mn2 W2B 44.0(5) . . ?
W2A O4 W1 139.8(8) . . ?
W2B O4 W1 139.7(9) . . ?
Mn2 O6 W2A 91.43(15) 11_566 . ?
Mn2 O6 W2B 94.98(12) 11_566 4_565 ?
O1 Mn1 O1 87.91(17) . 4_565 ?
O1 Mn1 O1 87.91(17) 2_665 3_655 ?
O1 Mn1 O1 158.0(9) . 2_665 ?
O1 Mn1 O1 158.0(9) 3_655 4_565 ?
O1 Mn1 O1 87.91(17) . 3_655 ?
O1 Mn1 O1 87.91(17) 2_665 4_565 ?
O1 Mn1 O1W 101.0(5) 2_665 . ?
O1 Mn1 O1W 101.0(5) . . ?
O1 Mn1 O1W 101.0(5) 3_655 . ?
O1 Mn1 O1W 101.0(5) 4_565 . ?
C5 S1 C6 105.9(9) . . ?
C13 S2 C9 104.4(6) . 16_655 ?
N1 O1 Mn1 119.1(13) . . ?
Mn1 O1W H1WA 128.2 . . ?
Mn1 O1W H1WB 128.2 . . ?
H1WA O1W H1WB 103.6 . . ?
C8 O2 C7 111.8(9) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 S1 123.4(12) . . ?
C4 C5 N1 120.0 . . ?
N1 C5 S1 116.3(12) . . ?
O1 N1 C5 114.5(15) . . ?
O1 N1 C1 125.4(15) . . ?
C5 N1 C1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
S1 C6 H6A 110.3 . . ?
S1 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
C7 C6 S1 107.3(3) . . ?
C7 C6 H6A 110.3 . . ?
C7 C6 H6B 110.3 . . ?
O2 C7 C6 117.2(4) . . ?
O2 C7 H7A 108.0 . . ?
O2 C7 H7B 108.0 . . ?
C6 C7 H7A 108.0 . . ?
C6 C7 H7B 108.0 . . ?
H7A C7 H7B 107.2 . . ?
O2 C8 C9 122.8(13) . . ?
O2 C8 C13 121.1(13) . . ?
C9 C8 C13 116.0(13) . . ?
C8 C9 S2 120.0(11) . 15_465 ?
C10 C9 S2 116.9(12) . 15_465 ?
C10 C9 C8 122.8(15) . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.9(15) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C14 120.8(14) . . ?
C12 C11 C10 117.8(15) . . ?
C12 C11 C14 121.3(15) . . ?
C11 C12 H12 118.5 . . ?
C11 C12 C13 123.0(16) . . ?
C13 C12 H12 118.5 . . ?
C8 C13 S2 119.7(11) . . ?
C12 C13 S2 119.8(12) . . ?
C12 C13 C8 120.3(15) . . ?
C11 C14 C17 107.2(6) . . ?
C15 C14 C11 111.8(7) . . ?
C15 C14 C16 110.871(11) . . ?
C15 C14 C17 112.763(5) . . ?
C16 C14 C11 111.6(7) . . ?
C16 C14 C17 102.257(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.3 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O9 P1 O9 120(3) 10_556 . ?
O9 P1 O9 138.4(18) 10_556 3_655 ?
O9 P1 O9 138.4(18) 2_665 11_566 ?
O9 P1 O9 41.6(18) 12_656 9_666 ?
O9 P1 O9 41.6(18) 9_666 11_566 ?
O9 P1 O9 180.000(15) 11_566 3_655 ?
O9 P1 O9 138.4(18) 11_566 . ?
O9 P1 O9 120(3) 4_565 11_566 ?
O9 P1 O9 41.6(18) 4_565 2_665 ?
O9 P1 O9 120(3) 12_656 3_655 ?
O9 P1 O9 138.4(18) 4_565 10_556 ?
O9 P1 O9 138.4(18) 9_666 3_655 ?
O9 P1 O9 138.4(18) 12_656 2_665 ?
O9 P1 O9 41.6(18) 2_665 3_655 ?
O9 P1 O9 60(3) 12_656 11_566 ?
O9 P1 O9 138.4(18) 12_656 . ?
O9 P1 O9 60(3) 9_666 10_556 ?
O9 P1 O9 179.996(19) 9_666 . ?
O9 P1 O9 138.4(18) 4_565 9_666 ?
O9 P1 O9 60(3) 2_665 . ?
O9 P1 O9 41.6(18) 12_656 10_556 ?
O9 P1 O9 41.6(18) 3_655 . ?
O9 P1 O9 180.0(14) 10_556 2_665 ?
O9 P1 O9 120(3) 9_666 2_665 ?
O9 P1 O9 41.6(18) 10_556 11_566 ?
O9 P1 O9 180.0(14) 12_656 4_565 ?
O9 P1 O9 60(3) 4_565 3_655 ?
O9 P1 O9 41.6(18) 4_565 . ?
O9 P1 O10 104.1(19) 12_656 11_566 ?
O9 P1 O10 116.0(15) 2_665 11_566 ?
O9 P1 O10 64.0(15) . 11_566 ?
O9 P1 O10 104.1(19) 4_565 3_655 ?
O9 P1 O10 75.9(19) 11_566 11_566 ?
O9 P1 O10 104.1(19) 11_566 3_655 ?
O9 P1 O10 75.9(19) 12_656 3_655 ?
O9 P1 O10 64.0(15) 4_565 9_666 ?
O9 P1 O10 104.1(19) . 9_666 ?
O9 P1 O10 116.0(15) 10_556 3_655 ?
O9 P1 O10 75.9(19) 10_556 . ?
O9 P1 O10 116.0(15) 4_565 . ?
O9 P1 O10 75.9(19) . . ?
O9 P1 O10 75.9(19) 4_565 11_566 ?
O9 P1 O10 116.0(15) 11_566 . ?
O9 P1 O10 64.0(15) 9_666 3_655 ?
O9 P1 O10 116.0(15) 3_655 9_666 ?
O9 P1 O10 64.0(15) 11_566 9_666 ?
O9 P1 O10 64.0(15) 12_656 . ?
O9 P1 O10 64.0(15) 2_665 3_655 ?
O9 P1 O10 104.1(19) 9_666 . ?
O9 P1 O10 116.0(15) 9_666 11_566 ?
O9 P1 O10 104.1(19) 2_665 . ?
O9 P1 O10 75.9(19) 3_655 3_655 ?
O9 P1 O10 64.0(15) 3_655 . ?
O9 P1 O10 64.0(15) 10_556 11_566 ?
O9 P1 O10 116.0(15) 12_656 9_666 ?
O9 P1 O10 104.1(19) 3_655 11_566 ?
O9 P1 O10 75.9(19) 9_666 9_666 ?
O9 P1 O10 104.1(19) 10_556 9_666 ?
O9 P1 O10 75.9(19) 2_665 9_666 ?
O9 P1 O10 116.0(15) . 3_655 ?
O10 P1 O10 180.0 11_566 3_655 ?
O10 P1 O10 90.001(7) 3_655 . ?
O10 P1 O10 180.0 9_666 . ?
O10 P1 O10 90.000(3) 3_655 9_666 ?
O10 P1 O10 89.999(3) 11_566 . ?
O10 P1 O10 90.000(7) 11_566 9_666 ?
W1 O9 W2B 93.0(13) 9_666 10_556 ?
P1 O9 W1 132.6(19) . 9_666 ?
P1 O9 W2B 128(2) . 10_556 ?
P1 O9 O9 59.9(14) . 2_665 ?
P1 O9 O10 62.3(15) . 11_566 ?
O9 O9 W1 77.9(5) 3_655 9_666 ?
O9 O9 W1 77.9(5) 4_565 9_666 ?
O9 O9 W1 72.7(8) 2_665 9_666 ?
O9 O9 W2B 150(4) 2_665 10_556 ?
O9 O9 W2B 159(4) 3_655 10_556 ?
O9 O9 W2B 107(5) 4_565 10_556 ?
O9 O9 P1 69.2(9) 3_655 . ?
O9 O9 P1 69.2(9) 4_565 . ?
O9 O9 O9 45.00(3) 4_565 2_665 ?
O9 O9 O9 90.003(19) 4_565 3_655 ?
O9 O9 O9 45.002(11) 3_655 2_665 ?
O9 O9 O10 114(3) 2_665 11_566 ?
O9 O9 O10 129.0(14) 3_655 11_566 ?
O9 O9 O10 87(4) 4_565 11_566 ?
O10 O9 W1 150(3) 11_566 9_666 ?
O10 O9 W2B 65.9(14) 11_566 10_556 ?
W2A O10 W2A 96.8(7) 3_655 12_656 ?
W2B O10 W2A 103.5(7) 12_656 3_655 ?
W2B O10 W2A 25.66(14) 3_655 3_655 ?
W2B O10 W2B 98.8(7) 3_655 12_656 ?
P1 O10 W2A 127.2(5) . 12_656 ?
P1 O10 W2A 127.2(5) . 3_655 ?
P1 O10 W2B 129.0(4) . 3_655 ?
P1 O10 W2B 129.0(4) . 12_656 ?
P1 O10 O9 53.7(13) . 12_656 ?
P1 O10 O9 53.7(13) . 3_655 ?
O9 O10 W2A 80.7(15) 3_655 12_656 ?
O9 O10 W2A 176(2) 12_656 12_656 ?
O9 O10 W2A 176(2) 3_655 3_655 ?
O9 O10 W2A 80.7(15) 12_656 3_655 ?
O9 O10 W2B 158(2) 12_656 12_656 ?
O9 O10 W2B 75.3(13) 3_655 12_656 ?
O9 O10 W2B 158(2) 3_655 3_655 ?
O9 O10 W2B 75.3(13) 12_656 3_655 ?
O9 O10 O9 102(3) 3_655 12_656 ?
W2A O7A W2A 151(4) 3_655 12_656 ?
Mn2 O7A W2A 95.1(7) . 12_656 ?
Mn2 O7A W2A 95.1(7) . 3_655 ?
W2B O7B W2B 141(3) 10_556 . ?
Mn2 O7B W2B 93.3(8) . 10_556 ?
Mn2 O7B W2B 93.3(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O6 0.95 2.75 3.37(2) 123.4 13_665 yes
C2 H2 O8 0.95 2.45 3.382(13) 166.2 7_654 yes

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
W2A Mn2 O7A W2A 153(5) 3_655 . . 12_656 ?
W2A Mn2 O7A W2A -153(5) 12_656 . . 3_655 ?
W2B Mn2 O7B W2B 141(3) 10_556 . . . ?
W2B Mn2 O7B W2B -141(3) . . . 10_556 ?
Mn2 W2A O4 W1 25.4(18) 11_566 . . . ?
Mn2 W2B O4 W1 -26.4(15) . . . . ?
Mn2 W2B O7B W2B 99(3) . . . 10_556 ?
O4 W2B O7B W2B 32(3) . . . 10_556 ?
O4 W2B O7B Mn2 -68(3) . . . . ?
O5A W2A O4 W1 156.9(18) . . . . ?
O5B W2B O4 W1 -153.4(18) . . . . ?
O5B W2B O7B W2B -152(2) . . . 10_556 ?
O5B W2B O7B Mn2 108.4(19) . . . . ?
O6 W2A O4 W1 51.2(14) . . . . ?
O6 W2B O4 W1 -52.8(12) 3_655 . . . ?
O6 W2B O7B W2B 108.5(18) 3_655 . . 10_556 ?
O6 W2B O7B Mn2 9.1(13) 3_655 . . . ?
O6 Mn2 O7A W2A 3(2) 3_655 . . 3_655 ?
O6 Mn2 O7A W2A -156(2) 12_656 . . 3_655 ?
O6 Mn2 O7A W2A 156(2) 3_655 . . 12_656 ?
O6 Mn2 O7A W2A -3(2) 12_656 . . 12_656 ?
O6 Mn2 O7B W2B -150.3(15) 3_655 . . 10_556 ?
O6 Mn2 O7B W2B 9.2(13) 12_656 . . 10_556 ?
O6 Mn2 O7B W2B 150.3(15) 12_656 . . . ?
O6 Mn2 O7B W2B -9.2(13) 3_655 . . . ?
Mn1 O1 N1 C5 92.7(15) . . . . ?
Mn1 O1 N1 C1 -83.7(18) . . . . ?
S1 C5 N1 O1 9.2(17) . . . . ?
S1 C5 N1 C1 -174.3(16) . . . . ?
S1 C6 C7 O2 162.5(6) . . . . ?
S2 C9 C10 C11 173.6(13) 15_465 . . . ?
O1 N1 C1 C2 176.2(19) . . . . ?
O2 C8 C9 S2 6.2(19) . . . 15_465 ?
O2 C8 C9 C10 179.2(14) . . . . ?
O2 C8 C13 S2 -4.3(19) . . . . ?
O2 C8 C13 C12 -178.9(14) . . . . ?
C4 C5 N1 O1 -176.6(17) . . . . ?
C4 C5 N1 C1 0.0 . . . . ?
C5 S1 C6 C7 -113.6(7) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C3 C4 C5 S1 173.8(18) . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C6 S1 C5 C4 29.9(13) . . . . ?
C6 S1 C5 N1 -156.0(9) . . . . ?
C7 O2 C8 C9 -99.1(14) . . . . ?
C7 O2 C8 C13 83.6(15) . . . . ?
C8 O2 C7 C6 134.8(9) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C9 S2 C13 C8 63.4(13) 16_655 . . . ?
C9 S2 C13 C12 -122.0(13) 16_655 . . . ?
C9 C8 C13 S2 178.3(10) . . . . ?
C9 C8 C13 C12 4(2) . . . . ?
C9 C10 C11 C12 2(3) . . . . ?
C9 C10 C11 C14 -179.3(13) . . . . ?
C10 C11 C12 C13 -2(3) . . . . ?
C10 C11 C14 C15 -119.4(14) . . . . ?
C10 C11 C14 C16 5.4(17) . . . . ?
C10 C11 C14 C17 116.5(14) . . . . ?
C11 C12 C13 S2 -175.6(13) . . . . ?
C11 C12 C13 C8 -1(2) . . . . ?
C12 C11 C14 C15 58.8(16) . . . . ?
C12 C11 C14 C16 -176.4(13) . . . . ?
C12 C11 C14 C17 -65.2(16) . . . . ?
C13 C8 C9 S2 -176.4(10) . . . 15_465 ?
C13 C8 C9 C10 -3(2) . . . . ?
C14 C11 C12 C13 179.7(13) . . . . ?
O9 W2B O4 W1 15.0(16) 10_556 . . . ?
O9 W2B O7B W2B 39(2) 10_556 . . 10_556 ?
O9 W2B O7B Mn2 -60.9(18) 10_556 . . . ?
O9 P1 O9 W1 -130.9(4) 11_566 . . 9_666 ?
O9 P1 O9 W1 179.998(6) 10_556 . . 9_666 ?
O9 P1 O9 W1 -49.2(4) 4_565 . . 9_666 ?
O9 P1 O9 W1 49.1(4) 3_655 . . 9_666 ?
O9 P1 O9 W1 130.8(4) 12_656 . . 9_666 ?
O9 P1 O9 W1 -0.002(7) 2_665 . . 9_666 ?
O9 P1 O9 W2B -85(6) 12_656 . . 10_556 ?
O9 P1 O9 W2B 144(6) 2_665 . . 10_556 ?
O9 P1 O9 W2B -167(6) 3_655 . . 10_556 ?
O9 P1 O9 W2B -36(6) 10_556 . . 10_556 ?
O9 P1 O9 W2B 95(6) 4_565 . . 10_556 ?
O9 P1 O9 W2B 13(6) 11_566 . . 10_556 ?
O9 P1 O9 O9 81.7(8) 12_656 . . 3_655 ?
O9 P1 O9 O9 -81.7(8) 11_566 . . 4_565 ?
O9 P1 O9 O9 -49.1(4) 4_565 . . 2_665 ?
O9 P1 O9 O9 -98.3(8) 4_565 . . 3_655 ?
O9 P1 O9 O9 49.1(4) 3_655 . . 2_665 ?
O9 P1 O9 O9 130.9(4) 10_556 . . 3_655 ?
O9 P1 O9 O9 -49.1(4) 2_665 . . 3_655 ?
O9 P1 O9 O9 49.1(4) 2_665 . . 4_565 ?
O9 P1 O9 O9 98.3(8) 3_655 . . 4_565 ?
O9 P1 O9 O9 -130.9(4) 11_566 . . 2_665 ?
O9 P1 O9 O9 180.00(2) 12_656 . . 4_565 ?
O9 P1 O9 O9 -130.9(4) 10_556 . . 4_565 ?
O9 P1 O9 O9 130.9(4) 12_656 . . 2_665 ?
O9 P1 O9 O9 180.000(1) 10_556 . . 2_665 ?
O9 P1 O9 O9 180.000(8) 11_566 . . 3_655 ?
O9 P1 O9 O10 98(4) 4_565 . . 11_566 ?
O9 P1 O9 O10 -164(4) 3_655 . . 11_566 ?
O9 P1 O9 O10 -82(4) 12_656 . . 11_566 ?
O9 P1 O9 O10 147(4) 2_665 . . 11_566 ?
O9 P1 O9 O10 -33(4) 10_556 . . 11_566 ?
O9 P1 O9 O10 16(4) 11_566 . . 11_566 ?
O9 P1 O10 W2A -6.7(18) . . . 12_656 ?
O9 P1 O10 W2A 144(2) 4_565 . . 3_655 ?
O9 P1 O10 W2A -144(2) 11_566 . . 12_656 ?
O9 P1 O10 W2A -47.2(19) 9_666 . . 3_655 ?
O9 P1 O10 W2A -36(2) 12_656 . . 3_655 ?
O9 P1 O10 W2A 6.7(18) 10_556 . . 3_655 ?
O9 P1 O10 W2A 47.2(19) 2_665 . . 12_656 ?
O9 P1 O10 W2A -5(2) 11_566 . . 3_655 ?
O9 P1 O10 W2A 175(2) 3_655 . . 3_655 ?
O9 P1 O10 W2A 5(2) 4_565 . . 12_656 ?
O9 P1 O10 W2A 173.3(18) 9_666 . . 12_656 ?
O9 P1 O10 W2A -173.3(18) 2_665 . . 3_655 ?
O9 P1 O10 W2A -175(2) 12_656 . . 12_656 ?
O9 P1 O10 W2A 132.8(19) . . . 3_655 ?
O9 P1 O10 W2A 36(2) 3_655 . . 12_656 ?
O9 P1 O10 W2A -132.8(19) 10_556 . . 12_656 ?
O9 P1 O10 W2B -14(2) 9_666 . . 3_655 ?
O9 P1 O10 W2B -140.7(18) 2_665 . . 3_655 ?
O9 P1 O10 W2B 28(3) 11_566 . . 3_655 ?
O9 P1 O10 W2B -152(3) 3_655 . . 3_655 ?
O9 P1 O10 W2B -28(3) 4_565 . . 12_656 ?
O9 P1 O10 W2B 177(2) 4_565 . . 3_655 ?
O9 P1 O10 W2B 39.3(18) 10_556 . . 3_655 ?
O9 P1 O10 W2B 166(2) . . . 3_655 ?
O9 P1 O10 W2B -39.3(18) . . . 12_656 ?
O9 P1 O10 W2B 3(2) 3_655 . . 12_656 ?
O9 P1 O10 W2B 152(3) 12_656 . . 12_656 ?
O9 P1 O10 W2B -3(2) 12_656 . . 3_655 ?
O9 P1 O10 W2B -166(2) 10_556 . . 12_656 ?
O9 P1 O10 W2B 14(2) 2_665 . . 12_656 ?
O9 P1 O10 W2B -177(2) 11_566 . . 12_656 ?
O9 P1 O10 W2B 140.7(18) 9_666 . . 12_656 ?
O9 P1 O10 O9 149(4) 12_656 . . 3_655 ?
O9 P1 O10 O9 11(3) 2_665 . . 3_655 ?
O9 P1 O10 O9 -149(4) 3_655 . . 12_656 ?
O9 P1 O10 O9 -137(2) 2_665 . . 12_656 ?
O9 P1 O10 O9 137(2) 9_666 . . 3_655 ?
O9 P1 O10 O9 43(2) 10_556 . . 12_656 ?
O9 P1 O10 O9 -31(4) 4_565 . . 3_655 ?
O9 P1 O10 O9 -11(3) 9_666 . . 12_656 ?
O9 P1 O10 O9 31(4) 11_566 . . 12_656 ?
O9 P1 O10 O9 180.00(2) 11_566 . . 3_655 ?
O9 P1 O10 O9 180.000(18) 4_565 . . 12_656 ?
O9 P1 O10 O9 169(3) . . . 12_656 ?
O9 P1 O10 O9 -169(3) 10_556 . . 3_655 ?
O9 P1 O10 O9 -43(2) . . . 3_655 ?
O10 W2A O4 W1 -37.1(16) 11_566 . . . ?
O10 W2B O4 W1 33.5(14) 11_566 . . . ?
O10 W2B O7B W2B 19.2(16) 11_566 . . 10_556 ?
O10 W2B O7B Mn2 -80.2(15) 11_566 . . . ?
O10 P1 O9 W1 116(4) . . . 9_666 ?
O10 P1 O9 W1 -147(4) 11_566 . . 9_666 ?
O10 P1 O9 W1 -64(4) 9_666 . . 9_666 ?
O10 P1 O9 W1 33(4) 3_655 . . 9_666 ?
O10 P1 O9 W2B 80(3) 9_666 . . 10_556 ?
O10 P1 O9 W2B -100(3) . . . 10_556 ?
O10 P1 O9 W2B 177(2) 3_655 . . 10_556 ?
O10 P1 O9 W2B -3(2) 11_566 . . 10_556 ?
O10 P1 O9 O9 82(4) 3_655 . . 4_565 ?
O10 P1 O9 O9 33(4) 3_655 . . 2_665 ?
O10 P1 O9 O9 -15(4) 9_666 . . 4_565 ?
O10 P1 O9 O9 66(4) . . . 3_655 ?
O10 P1 O9 O9 165(4) . . . 4_565 ?
O10 P1 O9 O9 -64(4) 9_666 . . 2_665 ?
O10 P1 O9 O9 -16(4) 3_655 . . 3_655 ?
O10 P1 O9 O9 -147(4) 11_566 . . 2_665 ?
O10 P1 O9 O9 164(4) 11_566 . . 3_655 ?
O10 P1 O9 O9 116(4) . . . 2_665 ?
O10 P1 O9 O9 -98(4) 11_566 . . 4_565 ?
O10 P1 O9 O9 -114(4) 9_666 . . 3_655 ?
O10 P1 O9 O10 180.000(14) 3_655 . . 11_566 ?
O10 P1 O9 O10 -97.0(9) . . . 11_566 ?
O10 P1 O9 O10 83.0(9) 9_666 . . 11_566 ?
O10 P1 O10 W2A 69.7(11) 11_566 . . 3_655 ?
O10 P1 O10 W2A -110.3(11) 3_655 . . 3_655 ?
O10 P1 O10 W2A 110.3(11) 3_655 . . 12_656 ?
O10 P1 O10 W2A -69.7(11) 11_566 . . 12_656 ?
O10 P1 O10 W2B -102.4(12) 11_566 . . 12_656 ?
O10 P1 O10 W2B 102.4(12) 11_566 . . 3_655 ?
O10 P1 O10 W2B -77.6(12) 3_655 . . 3_655 ?
O10 P1 O10 W2B 77.6(12) 3_655 . . 12_656 ?
O10 P1 O10 O9 -74(2) 3_655 . . 12_656 ?
O10 P1 O10 O9 106(2) 11_566 . . 12_656 ?
O10 P1 O10 O9 74(2) 3_655 . . 3_655 ?
O10 P1 O10 O9 -106(2) 11_566 . . 3_655 ?
O7A W2A O4 W1 -27(3) 11_566 . . . ?
O8 Mn2 O7A W2A -103(2) . . . 12_656 ?
O8 Mn2 O7A W2A 103(2) . . . 3_655 ?
O8 Mn2 O7B W2B -109.4(14) . . . . ?
O8 Mn2 O7B W2B 109.4(14) . . . 10_556 ?
O7B W2B O4 W1 23(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 268 electrons were 
found in a volume of 1982Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
2[C2H5OH], 4[H2O] per Asymmetric Unit 
which account for 184 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.232 154.0 24.1 '1 C2H5OH'
2 0.000 0.000 0.768 154.0 36.0 '1 C2H5OH'
3 -0.821 -0.285 0.500 606.8 82.4 '4 H2O'
4 -0.309 0.625 0.000 606.8 82.4 '4 H2O'
5 0.000 0.500 0.317 19.0 0.6 ?
6 0.000 0.500 0.683 19.0 0.6 ?
7 0.000 0.500 0.183 19.0 0.6 ?
8 0.000 0.500 0.817 19.0 0.6 ?
9 0.500 0.500 0.268 154.0 36.0 '1 C2H5OH'
10 0.500 0.500 0.732 154.0 24.1 '1 C2H5OH'
11 0.500 0.000 0.317 19.0 0.6 ?
12 0.500 0.000 0.683 19.0 0.6 ?
13 0.500 0.000 0.183 19.0 0.6 ?
14 0.500 0.000 0.817 19.0 0.6 ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 2303756'
loop_
_audit_author_name
_audit_author_address
'Jian-Fang Ma'
;Northeast Normal University
China
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-04-12 downloaded from the CCDC.
;
_audit_creation_date             2023-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Ni4 O40 P W10, C136 H156 N8 Ni2 O18 S16, 2[C2H6O], 5[H2O]'
_chemical_formula_sum            'C140 H181 N8 Ni6 O65 P S16 W10'
_chemical_formula_weight         5750.61
_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'
Ni Ni 0.3393 1.1124 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   14.9033(5)
_cell_length_b                   14.9033(5)
_cell_length_c                   44.2544(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9829.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4098
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      3.8140
_cell_measurement_theta_min      24.7800
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.350
_exptl_absorpt_coefficient_mu    6.640
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5546
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            19468
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         3.296
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2529
_reflns_number_total             4401
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.832
_refine_diff_density_min         -3.943
_refine_diff_density_rms         0.257
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4401
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.0950
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1410P)²+251.1139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2528
_refine_ls_wR_factor_ref         0.2944
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Ni2_$1-O6_$1
 1.857 with sigma of 0.02
 Ni2_$1-O9_$1 \\sim Ni2_$1-O6_$1
 with sigma of 0.02
 W2A_$3-O6_$1 \\sim W2A_$4-O6_$1
 with sigma of 0.02
 Ni2_$1-O5_$2 \\sim Ni2_$1-O5_$1
 with sigma of 0.02
 W2B_$2-O5_$1 \\sim W2A_$4-O5_$1
 with sigma of 0.02
 W2B_$1-O9_$1 \\sim W2B_$2-O9_$1
 with sigma of 0.02
 W2B_$1-O5_$2 \\sim W2A_$3-O5_$2
 with sigma of 0.02
3. Rigid bond restraints
 C2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O5, O6, O10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C6 \\sim C7: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C14 \\sim C17: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C14 \\sim C16: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C2 \\sim C3: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
C14 \\sim C15: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O6 \\sim Ni2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Ni2 \\sim O10: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O5 \\sim Ni2: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
O7 \\sim P1: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C5 \\sim C4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C1 \\sim C2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C1 \\sim N1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O8B) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(W2B)=Sof(O8B)=1-FVAR(1)
 Sof(O9)=0.5*(1-FVAR(2))
 Sof(O6)=0.5*FVAR(2)
 Sof(W2A)=Sof(O8A)=FVAR(1)
 Fixed Sof: H1WA(0.25) H1WB(0.25) O8(0.25)
 Fixed X: C6(0.774789) C7(0.75508) C14(0.789509) C16(0.72052) C17(0.746969)
 O10(0.818801)
 Fixed Y: C6(0.58212) C7(0.572429) C14(0.586269) C16(0.65343) C17(0.50287)
 O10(0.3597)
 Fixed Z: C6(0.174459) C7(0.205689) C14(0.35007) C16(0.35635) C17(0.36465)
 O10(0.5)
6.a Rotating group:
 O1W(H1WA,H1WB)
6.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C4(H4), C3(H3), C12(H12), C10(H10)
6.d Fitted hexagon refined as free rotating group:
 C2(C1,N1,C5,C4,C3), C12(C11,C10,C9,C8,C13)
6.e Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_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
W1 W 0.500000 0.500000 0.41948(2) 0.0580(5) Uani 1 4 d S T P A .
W2A W 0.6770(2) 0.6072(3) 0.45988(4) 0.0851(11) Uani 0.512(5) 1 d . . P A 1
W2B W 0.70259(12) 0.5412(3) 0.45996(3) 0.0650(11) Uani 0.488(5) 1 d . . P A 2
Ni2 Ni 0.7174(2) 0.4055(2) 0.500000 0.0587(9) Uani 1 2 d S TU P . .
O3 O 0.500000 0.500000 0.3818(5) 0.097(9) Uani 1 4 d S T P . .
O4 O 0.6145(10) 0.5468(11) 0.4278(4) 0.096(5) Uani 1 1 d . . . . .
O5 O 0.6927(8) 0.4147(5) 0.5397(2) 0.0691(14) Uani 1 1 d . U . . .
O8A O 0.764(2) 0.654(2) 0.4423(6) 0.099(10) Uani 0.512(5) 1 d . . P A 1
O8B O 0.796(2) 0.568(3) 0.4431(8) 0.105(10) Uani 0.488(5) 1 d . U P A 2
Ni1 Ni 0.500000 0.500000 0.09831(10) 0.0692(13) Uani 1 4 d S T P . .
S1 S 0.6632(5) 0.5925(5) 0.15584(16) 0.111(2) Uani 1 1 d . . . . .
S2 S 0.7679(3) 0.3765(3) 0.25346(10) 0.0557(11) Uani 1 1 d . . . . .
O1 O 0.5650(10) 0.6147(9) 0.1056(3) 0.079(4) Uani 1 1 d . . . . .
O1W O 0.500000 0.500000 0.0462(4) 0.055(6) Uani 1 4 d S T P . .
H1WA H 0.559510 0.512670 0.029103 0.082 Uiso 0.25 1 d R U P . .
H1WB H 0.440490 0.487340 0.029103 0.082 Uiso 0.25 1 d R U P . .
O2 O 0.8351(7) 0.5482(8) 0.2221(2) 0.056(3) Uani 1 1 d . . . . .
C2 C 0.7634(15) 0.6378(14) 0.0617(4) 0.140(7) Uani 1 1 d G U . . .
H2 H 0.779160 0.649437 0.041794 0.168 Uiso 1 1 calc R U . . .
C1 C 0.6735(13) 0.6361(12) 0.0701(4) 0.122(6) Uani 1 1 d G U . . .
H1 H 0.629147 0.646558 0.055765 0.146 Uiso 1 1 calc R U . . .
N1 N 0.6499(10) 0.6187(11) 0.0999(4) 0.101(5) Uani 1 1 d G U . . .
C5 C 0.7162(14) 0.6030(12) 0.1214(3) 0.123(7) Uani 1 1 d G U . . .
C4 C 0.8061(12) 0.6048(14) 0.1130(5) 0.133(8) Uani 1 1 d G U . . .
H4 H 0.850486 0.594277 0.127368 0.159 Uiso 1 1 calc R U . . .
C3 C 0.8297(10) 0.6221(15) 0.0832(5) 0.158(11) Uani 1 1 d G U . . .
H3 H 0.889831 0.623296 0.077597 0.189 Uiso 1 1 calc R U . . .
C6 C 0.774789 0.582120 0.174459 0.110(6) Uani 1 1 d . U . . .
H6A H 0.806900 0.530111 0.166928 0.132 Uiso 1 1 calc R U . . .
H6B H 0.810861 0.635261 0.170912 0.132 Uiso 1 1 calc R U . . .
C7 C 0.755080 0.572429 0.205689 0.103(6) Uani 1 1 d . U . . .
H7A H 0.709778 0.526388 0.208389 0.123 Uiso 1 1 calc R U . . .
H7B H 0.731414 0.628414 0.213528 0.123 Uiso 1 1 calc R U . . .
C12 C 0.8321(7) 0.6442(6) 0.2981(2) 0.063(5) Uani 1 1 d G . . . .
H12 H 0.843482 0.698599 0.307682 0.075 Uiso 1 1 calc R U . . .
C11 C 0.8026(8) 0.5710(7) 0.31489(15) 0.059(4) Uani 1 1 d G . . . .
C10 C 0.7856(7) 0.4896(6) 0.3006(2) 0.058(4) Uani 1 1 d G . . . .
H10 H 0.765836 0.440687 0.311830 0.070 Uiso 1 1 calc R U . . .
C9 C 0.7982(7) 0.4815(5) 0.2696(2) 0.047(4) Uani 1 1 d G . . . .
C8 C 0.8277(7) 0.5546(6) 0.25288(14) 0.045(4) Uani 1 1 d G . . . .
C13 C 0.8447(7) 0.6360(5) 0.26714(19) 0.043(3) Uani 1 1 d G . . . .
C14 C 0.789509 0.586269 0.350070 0.083(6) Uani 1 1 d . U . . .
C15 C 0.871(2) 0.616(2) 0.3646(6) 0.138(8) Uani 1 1 d . U . . .
H15A H 0.914246 0.568032 0.364622 0.207 Uiso 1 1 calc R U . . .
H15B H 0.858536 0.633639 0.384987 0.207 Uiso 1 1 calc R U . . .
H15C H 0.895497 0.666327 0.353702 0.207 Uiso 1 1 calc R U . . .
C16 C 0.720520 0.653430 0.356350 0.136(10) Uani 1 1 d . U . . .
H16A H 0.747944 0.705916 0.364886 0.205 Uiso 1 1 calc R U . . .
H16B H 0.677762 0.629286 0.370390 0.205 Uiso 1 1 calc R U . . .
H16C H 0.690540 0.669201 0.337899 0.205 Uiso 1 1 calc R U . . .
C17 C 0.746969 0.502870 0.364650 0.127(10) Uani 1 1 d . U . . .
H17A H 0.698303 0.482074 0.352283 0.191 Uiso 1 1 calc R U . . .
H17B H 0.724748 0.518031 0.384360 0.191 Uiso 1 1 calc R U . . .
H17C H 0.791292 0.456421 0.366411 0.191 Uiso 1 1 calc R U . . .
P1 P 0.500000 0.500000 0.500000 0.053(2) Uani 1 8 d S TU P A .
O7 O 0.4007(11) 0.4661(10) 0.500000 0.054(2) Uani 1 2 d S TU P A .
O8 O 0.487(3) 0.449(2) 0.4717(7) 0.034(8) Uani 0.25 1 d . U P . .
O9 O 0.740(3) 0.5278(16) 0.500000 0.086(12) Uani 0.488(5) 2 d S TU P A 2
O6 O 0.642(2) 0.3072(17) 0.500000 0.074(5) Uani 0.512(5) 2 d S TU P A 1
O10 O 0.818801 0.359700 0.500000 0.134(7) Uani 1 2 d S TU P A .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O3 1.67(2) . ?
W1 O4 1.879(14) 3_655 ?
W1 O4 1.879(14) . ?
W1 O4 1.879(14) 2_665 ?
W1 O4 1.879(14) 4_565 ?
W1 O8 2.44(3) 2_665 ?
W1 O8 2.44(3) 4_565 ?
W1 O8 2.44(3) 3_655 ?
W1 O8 2.44(3) . ?
W2A Ni2 2.713(5) 3_655 ?
W2A O4 1.923(15) . ?
W2A O5 1.868(8) 12_656 ?
W2A O8A 1.67(3) . ?
W2A O7 2.384(11) 9_666 ?
W2A O6 1.865(11) 3_655 ?
W2B Ni2 2.698(4) . ?
W2B O4 1.939(16) . ?
W2B O5 1.892(7) 10_556 ?
W2B O8B 1.63(3) . ?
W2B O7 2.349(10) 9_666 ?
W2B O8 2.45(3) 3_655 ?
W2B O9 1.870(14) . ?
Ni2 O5 1.799(10) 10_556 ?
Ni2 O5 1.799(10) . ?
Ni2 O9 1.85(2) . ?
Ni2 O6 1.846(17) . ?
Ni2 O10 1.659(3) . ?
Ni1 O1 1.991(14) 4_565 ?
Ni1 O1 1.991(14) 3_655 ?
Ni1 O1 1.991(14) . ?
Ni1 O1 1.991(14) 2_665 ?
Ni1 O1W 2.307(18) . ?
S1 C5 1.724(17) . ?
S1 C6 1.863(7) . ?
S2 C9 1.778(8) . ?
S2 C13 1.76(2) 16_645 ?
O1 N1 1.293(18) . ?
O1W H1WA 1.1808 . ?
O1W H1WB 1.1808 . ?
O2 C7 1.443(11) . ?
O2 C8 1.369(12) . ?
C2 H2 0.9300 . ?
C2 C1 1.3900 . ?
C2 C3 1.3900 . ?
C1 H1 0.9300 . ?
C1 N1 1.3900 . ?
N1 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.42029(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C12 C13 1.3900 . ?
C11 C10 1.3900 . ?
C11 C14 1.586(6) . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 C8 1.3900 . ?
C8 C13 1.3900 . ?
C14 C15 1.45(3) . ?
C14 C16 1.46157(5) . ?
C14 C17 1.53724(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
P1 O7 1.565(16) . ?
P1 O7 1.565(16) 9_666 ?
P1 O7 1.565(16) 11_566 ?
P1 O7 1.565(16) 3_655 ?
P1 O8 1.48(3) 3_655 ?
P1 O8 1.48(3) 9_666 ?
P1 O8 1.48(3) 12_656 ?
P1 O8 1.48(3) 10_556 ?
P1 O8 1.48(3) 11_566 ?
P1 O8 1.48(3) . ?
P1 O8 1.48(3) 4_565 ?
P1 O8 1.48(3) 2_665 ?
O7 O8 1.60(4) 11_566 ?
O7 O8 1.82(4) 10_556 ?
O7 O8 1.60(4) 4_565 ?
O7 O8 1.82(4) . ?
O8 O8 1.11(4) 3_655 ?
O8 O8 1.57(6) 2_665 ?
O8 O8 1.11(4) 4_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
O3 W1 O4 101.3(5) . 2_665 ?
O3 W1 O4 101.3(5) . 4_565 ?
O3 W1 O4 101.3(5) . 3_655 ?
O3 W1 O4 101.3(5) . . ?
O3 W1 O8 161.2(8) . . ?
O3 W1 O8 161.2(8) . 4_565 ?
O3 W1 O8 161.2(8) . 2_665 ?
O3 W1 O8 161.2(8) . 3_655 ?
O4 W1 O4 87.80(19) 3_655 . ?
O4 W1 O4 157.4(10) 3_655 4_565 ?
O4 W1 O4 87.81(19) 2_665 3_655 ?
O4 W1 O4 87.81(19) 4_565 . ?
O4 W1 O4 87.81(19) 2_665 4_565 ?
O4 W1 O4 157.4(10) 2_665 . ?
O4 W1 O8 94.0(10) 2_665 3_655 ?
O4 W1 O8 94.0(10) 4_565 2_665 ?
O4 W1 O8 68.2(11) 2_665 . ?
O4 W1 O8 68.2(10) 4_565 3_655 ?
O4 W1 O8 90.1(11) 4_565 4_565 ?
O4 W1 O8 68.2(10) 3_655 4_565 ?
O4 W1 O8 90.1(11) 3_655 3_655 ?
O4 W1 O8 94.0(10) . 4_565 ?
O4 W1 O8 63.9(10) . 3_655 ?
O4 W1 O8 94.0(10) 3_655 . ?
O4 W1 O8 63.9(10) 2_665 4_565 ?
O4 W1 O8 90.1(11) 2_665 2_665 ?
O4 W1 O8 63.9(10) 4_565 . ?
O4 W1 O8 63.9(10) 3_655 2_665 ?
O4 W1 O8 90.1(11) . . ?
O4 W1 O8 68.2(11) . 2_665 ?
O8 W1 O8 26.3(10) . 3_655 ?
O8 W1 O8 37.6(15) 3_655 4_565 ?
O8 W1 O8 26.3(10) . 4_565 ?
O8 W1 O8 26.3(10) 2_665 3_655 ?
O8 W1 O8 37.6(15) . 2_665 ?
O8 W1 O8 26.3(10) 2_665 4_565 ?
O4 W2A Ni2 123.2(5) . 3_655 ?
O4 W2A O7 95.7(6) . 9_666 ?
O5 W2A Ni2 41.3(3) 12_656 3_655 ?
O5 W2A O4 88.4(6) 12_656 . ?
O5 W2A O7 87.1(5) 12_656 9_666 ?
O8A W2A Ni2 114.1(11) . 3_655 ?
O8A W2A O4 103.2(11) . . ?
O8A W2A O5 107.1(14) . 12_656 ?
O8A W2A O7 156.4(12) . 9_666 ?
O8A W2A O6 103.3(14) . 3_655 ?
O7 W2A Ni2 64.5(4) 9_666 3_655 ?
O6 W2A Ni2 42.8(5) 3_655 3_655 ?
O6 W2A O4 153.5(11) 3_655 . ?
O6 W2A O5 83.9(6) 3_655 12_656 ?
O6 W2A O7 58.6(11) 3_655 9_666 ?
O4 W2B Ni2 124.7(5) . . ?
O4 W2B O7 96.4(6) . 9_666 ?
O4 W2B O8 63.0(9) . 3_655 ?
O5 W2B Ni2 41.7(3) 10_556 . ?
O5 W2B O4 89.8(6) 10_556 . ?
O5 W2B O7 84.0(5) 10_556 9_666 ?
O5 W2B O8 66.4(10) 10_556 3_655 ?
O8B W2B Ni2 114.2(13) . . ?
O8B W2B O4 103.5(13) . . ?
O8B W2B O5 108.1(15) . 10_556 ?
O8B W2B O7 156.5(14) . 9_666 ?
O8B W2B O8 164.5(16) . 3_655 ?
O8B W2B O9 101.7(17) . . ?
O7 W2B Ni2 61.5(4) 9_666 . ?
O7 W2B O8 39.0(9) 9_666 3_655 ?
O8 W2B Ni2 72.0(8) 3_655 . ?
O9 W2B Ni2 43.3(7) . . ?
O9 W2B O4 154.7(13) . . ?
O9 W2B O5 84.7(8) . 10_556 ?
O9 W2B O7 58.5(13) . 9_666 ?
O9 W2B O8 92.3(14) . 3_655 ?
W2A Ni2 W2A 81.77(17) 4_565 11_566 ?
W2B Ni2 W2A 81.99(6) 10_556 11_566 ?
W2B Ni2 W2A 136.07(12) . 11_566 ?
W2B Ni2 W2B 82.10(14) 10_556 . ?
O5 Ni2 W2A 43.3(3) . 11_566 ?
O5 Ni2 W2A 123.3(4) 10_556 11_566 ?
O5 Ni2 W2A 43.3(3) 10_556 4_565 ?
O5 Ni2 W2A 123.3(4) . 4_565 ?
O5 Ni2 W2B 44.4(2) 10_556 . ?
O5 Ni2 W2B 124.6(3) . . ?
O5 Ni2 W2B 124.6(3) 10_556 10_556 ?
O5 Ni2 W2B 44.4(2) . 10_556 ?
O5 Ni2 O5 154.8(8) . 10_556 ?
O5 Ni2 O9 87.9(4) . . ?
O5 Ni2 O9 87.9(4) 10_556 . ?
O5 Ni2 O6 86.3(4) . . ?
O5 Ni2 O6 86.3(4) 10_556 . ?
O9 Ni2 W2A 123.8(8) . 11_566 ?
O9 Ni2 W2B 43.8(4) . . ?
O9 Ni2 W2B 43.8(4) . 10_556 ?
O6 Ni2 W2A 43.3(3) . 11_566 ?
O6 Ni2 W2A 43.3(3) . 4_565 ?
O6 Ni2 W2B 123.1(7) . 10_556 ?
O10 Ni2 W2A 111.42(12) . 4_565 ?
O10 Ni2 W2A 111.42(12) . 11_566 ?
O10 Ni2 W2B 112.50(14) . 10_556 ?
O10 Ni2 W2B 112.50(14) . . ?
O10 Ni2 O5 102.6(4) . 10_556 ?
O10 Ni2 O5 102.6(4) . . ?
O10 Ni2 O9 103.7(13) . . ?
O10 Ni2 O6 103.2(11) . . ?
W1 O4 W2A 139.3(8) . . ?
W1 O4 W2B 138.0(10) . . ?
W2A O5 W2B 141.5(7) 11_566 10_556 ?
Ni2 O5 W2A 95.4(4) . 11_566 ?
Ni2 O5 W2B 93.9(4) . 10_556 ?
O1 Ni1 O1 88.49(13) 2_665 3_655 ?
O1 Ni1 O1 88.49(13) 2_665 4_565 ?
O1 Ni1 O1 161.3(8) 4_565 3_655 ?
O1 Ni1 O1 161.3(8) . 2_665 ?
O1 Ni1 O1 88.49(13) . 4_565 ?
O1 Ni1 O1 88.49(13) . 3_655 ?
O1 Ni1 O1W 99.4(4) 3_655 . ?
O1 Ni1 O1W 99.4(4) . . ?
O1 Ni1 O1W 99.4(4) 4_565 . ?
O1 Ni1 O1W 99.4(4) 2_665 . ?
C5 S1 C6 89.4(8) . . ?
C13 S2 C9 103.8(9) 16_645 . ?
N1 O1 Ni1 119.0(12) . . ?
Ni1 O1W H1WA 129.8 . . ?
Ni1 O1W H1WB 129.8 . . ?
H1WA O1W H1WB 100.3 . . ?
C8 O2 C7 114.7(8) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C2 C1 N1 120.0 . . ?
N1 C1 H1 120.0 . . ?
O1 N1 C1 116.2(15) . . ?
O1 N1 C5 123.8(15) . . ?
C5 N1 C1 120.0 . . ?
N1 C5 S1 107.0(12) . . ?
N1 C5 C4 120.0 . . ?
C4 C5 S1 132.8(12) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
S1 C6 H6A 110.8 . . ?
S1 C6 H6B 110.8 . . ?
H6A C6 H6B 108.9 . . ?
C7 C6 S1 104.7(3) . . ?
C7 C6 H6A 110.8 . . ?
C7 C6 H6B 110.8 . . ?
O2 C7 H7A 109.6 . . ?
O2 C7 H7B 109.6 . . ?
C6 C7 O2 110.2(4) . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C11 C14 116.7(6) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 C14 123.3(6) . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 S2 116.1(5) . . ?
C8 C9 S2 123.8(6) . . ?
C8 C9 C10 120.0 . . ?
O2 C8 C9 120.0(8) . . ?
O2 C8 C13 119.9(8) . . ?
C9 C8 C13 120.0 . . ?
C12 C13 S2 118.4(6) . 15_565 ?
C8 C13 S2 121.5(6) . 15_565 ?
C8 C13 C12 120.0 . . ?
C15 C14 C11 112.1(12) . . ?
C15 C14 C16 107.3(13) . . ?
C15 C14 C17 114.2(13) . . ?
C16 C14 C11 111.8(4) . . ?
C16 C14 C17 100.590(1) . . ?
C17 C14 C11 110.3(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 P1 O7 90.000(6) . 3_655 ?
O7 P1 O7 90.000(2) . 11_566 ?
O7 P1 O7 90.000(7) 9_666 11_566 ?
O7 P1 O7 180.0 . 9_666 ?
O7 P1 O7 90.000(3) 9_666 3_655 ?
O7 P1 O7 180.0 11_566 3_655 ?
O8 P1 O7 106.7(16) 2_665 . ?
O8 P1 O7 116.5(14) 10_556 11_566 ?
O8 P1 O7 73.3(16) 3_655 3_655 ?
O8 P1 O7 73.3(16) . . ?
O8 P1 O7 116.5(14) 9_666 3_655 ?
O8 P1 O7 73.3(16) 9_666 9_666 ?
O8 P1 O7 116.5(14) 3_655 . ?
O8 P1 O7 63.5(14) 12_656 9_666 ?
O8 P1 O7 106.7(16) 9_666 . ?
O8 P1 O7 116.5(14) 4_565 9_666 ?
O8 P1 O7 106.7(16) 4_565 3_655 ?
O8 P1 O7 116.5(14) 11_566 9_666 ?
O8 P1 O7 116.5(14) 2_665 3_655 ?
O8 P1 O7 63.5(14) 3_655 9_666 ?
O8 P1 O7 106.7(16) 3_655 11_566 ?
O8 P1 O7 106.7(16) 10_556 9_666 ?
O8 P1 O7 116.5(14) . 11_566 ?
O8 P1 O7 73.3(16) 2_665 9_666 ?
O8 P1 O7 63.5(14) 11_566 . ?
O8 P1 O7 106.7(16) . 9_666 ?
O8 P1 O7 73.3(16) 12_656 3_655 ?
O8 P1 O7 116.5(14) 12_656 . ?
O8 P1 O7 106.7(16) 11_566 3_655 ?
O8 P1 O7 63.5(14) 9_666 11_566 ?
O8 P1 O7 63.5(14) 10_556 3_655 ?
O8 P1 O7 106.7(16) 12_656 11_566 ?
O8 P1 O7 63.5(14) . 3_655 ?
O8 P1 O7 73.3(16) 4_565 11_566 ?
O8 P1 O7 73.3(16) 10_556 . ?
O8 P1 O7 73.3(16) 11_566 11_566 ?
O8 P1 O7 63.5(14) 4_565 . ?
O8 P1 O7 63.5(14) 2_665 11_566 ?
O8 P1 O8 64(2) 9_666 10_556 ?
O8 P1 O8 116(2) 10_556 . ?
O8 P1 O8 116(2) 12_656 3_655 ?
O8 P1 O8 44.1(16) 12_656 10_556 ?
O8 P1 O8 44.1(16) 9_666 11_566 ?
O8 P1 O8 135.9(16) 4_565 10_556 ?
O8 P1 O8 135.9(16) 11_566 . ?
O8 P1 O8 44.1(16) 11_566 10_556 ?
O8 P1 O8 44.1(16) 9_666 12_656 ?
O8 P1 O8 135.9(16) 3_655 10_556 ?
O8 P1 O8 116(2) 4_565 11_566 ?
O8 P1 O8 116(2) 9_666 2_665 ?
O8 P1 O8 180.0(14) 11_566 3_655 ?
O8 P1 O8 135.9(16) 12_656 2_665 ?
O8 P1 O8 44.1(16) 3_655 . ?
O8 P1 O8 44.1(16) 4_565 2_665 ?
O8 P1 O8 64(2) 2_665 . ?
O8 P1 O8 135.9(16) 11_566 2_665 ?
O8 P1 O8 180.0(14) 12_656 4_565 ?
O8 P1 O8 44.1(16) 3_655 2_665 ?
O8 P1 O8 64(2) 12_656 11_566 ?
O8 P1 O8 180.0(14) 10_556 2_665 ?
O8 P1 O8 135.9(16) 9_666 3_655 ?
O8 P1 O8 179.998(14) 9_666 . ?
O8 P1 O8 64(2) 4_565 3_655 ?
O8 P1 O8 135.9(16) 12_656 . ?
O8 P1 O8 44.1(16) 4_565 . ?
O8 P1 O8 135.9(16) 9_666 4_565 ?
W2A O7 W2A 96.3(6) 2_665 9_666 ?
W2B O7 W2A 102.9(6) 9_666 2_665 ?
W2B O7 W2A 25.73(12) 2_665 2_665 ?
W2B O7 W2B 97.9(6) 2_665 9_666 ?
P1 O7 W2A 127.4(4) . 2_665 ?
P1 O7 W2A 127.4(4) . 9_666 ?
P1 O7 W2B 129.4(3) . 9_666 ?
P1 O7 W2B 129.4(3) . 2_665 ?
P1 O7 O8 55.7(13) . 4_565 ?
P1 O7 O8 51.2(12) . . ?
P1 O7 O8 51.2(12) . 10_556 ?
P1 O7 O8 55.7(13) . 11_566 ?
O8 O7 W2A 176.7(15) 11_566 2_665 ?
O8 O7 W2A 80.4(13) 11_566 9_666 ?
O8 O7 W2A 76.5(12) 10_556 9_666 ?
O8 O7 W2A 80.4(13) 4_565 2_665 ?
O8 O7 W2A 176.7(15) 4_565 9_666 ?
O8 O7 W2A 142.5(13) 10_556 2_665 ?
O8 O7 W2A 142.5(13) . 9_666 ?
O8 O7 W2A 76.5(12) . 2_665 ?
O8 O7 W2B 74.0(12) 11_566 9_666 ?
O8 O7 W2B 74.0(12) 4_565 2_665 ?
O8 O7 W2B 86.5(12) . 2_665 ?
O8 O7 W2B 154.6(16) 4_565 9_666 ?
O8 O7 W2B 86.5(12) 10_556 9_666 ?
O8 O7 W2B 168.2(13) 10_556 2_665 ?
O8 O7 W2B 154.6(16) 11_566 2_665 ?
O8 O7 W2B 168.2(13) . 9_666 ?
O8 O7 O8 106(2) 11_566 . ?
O8 O7 O8 103(3) 11_566 4_565 ?
O8 O7 O8 37.2(18) 11_566 10_556 ?
O8 O7 O8 37.2(18) 4_565 . ?
O8 O7 O8 87(3) 10_556 . ?
O8 O7 O8 106(2) 4_565 10_556 ?
W1 O8 W2B 93.6(12) . 4_565 ?
P1 O8 W1 129.2(18) . . ?
P1 O8 W2B 128(2) . 4_565 ?
P1 O8 O7 60.8(14) . 3_655 ?
P1 O8 O7 55.5(12) . . ?
P1 O8 O8 57.9(12) . 2_665 ?
O7 O8 W1 148(2) 3_655 . ?
O7 O8 W1 132(2) . . ?
O7 O8 W2B 67.1(13) 3_655 4_565 ?
O7 O8 W2B 120.6(16) . 4_565 ?
O7 O8 O7 80.3(15) 3_655 . ?
O8 O8 W1 76.8(5) 3_655 . ?
O8 O8 W1 76.8(5) 4_565 . ?
O8 O8 W1 71.2(8) 2_665 . ?
O8 O8 W2B 101(4) 3_655 4_565 ?
O8 O8 W2B 144(4) 2_665 4_565 ?
O8 O8 W2B 163(3) 4_565 4_565 ?
O8 O8 P1 67.9(8) 3_655 . ?
O8 O8 P1 67.9(8) 4_565 . ?
O8 O8 O7 122.4(16) 3_655 . ?
O8 O8 O7 61(3) 4_565 . ?
O8 O8 O7 82(3) 3_655 3_655 ?
O8 O8 O7 127.4(11) 4_565 3_655 ?
O8 O8 O7 109(2) 2_665 3_655 ?
O8 O8 O7 92(2) 2_665 . ?
O8 O8 O8 90.00(3) 3_655 4_565 ?
O8 O8 O8 45.000(11) 4_565 2_665 ?
O8 O8 O8 45.000(15) 3_655 2_665 ?
W2B O9 W2B 143(2) 10_556 . ?
Ni2 O9 W2B 92.9(8) . 10_556 ?
Ni2 O9 W2B 92.9(8) . . ?
W2A O6 W2A 144(2) 4_565 11_566 ?
Ni2 O6 W2A 93.9(6) . 4_565 ?
Ni2 O6 W2A 93.9(6) . 11_566 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O10 0.93 2.26 3.154(14) 162.2 8_564 yes

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
W2A Ni2 O5 W2A 18.5(6) 4_565 . . 11_566 ?
W2A Ni2 O6 W2A 145(2) 11_566 . . 4_565 ?
W2A Ni2 O6 W2A -145(2) 4_565 . . 11_566 ?
W2A O7 O8 W1 142.1(14) 9_666 . . . ?
W2A O7 O8 W1 60(2) 2_665 . . . ?
W2A O7 O8 P1 174.0(12) 2_665 . . . ?
W2A O7 O8 P1 -103.4(18) 9_666 . . . ?
W2A O7 O8 O7 -42(3) 9_666 . . 3_655 ?
W2A O7 O8 O7 -124.9(14) 2_665 . . 3_655 ?
W2A O7 O8 O8 161(4) 2_665 . . 3_655 ?
W2A O7 O8 O8 92(3) 2_665 . . 4_565 ?
W2A O7 O8 O8 -116(3) 9_666 . . 3_655 ?
W2A O7 O8 O8 175(2) 9_666 . . 4_565 ?
W2A O7 O8 O8 -151.5(18) 9_666 . . 2_665 ?
W2A O7 O8 O8 126(2) 2_665 . . 2_665 ?
W2B Ni2 O5 W2B -19.6(6) . . . 10_556 ?
W2B Ni2 O9 W2B 143(3) . . . 10_556 ?
W2B Ni2 O9 W2B -143(3) 10_556 . . . ?
W2B O7 O8 W1 35(2) 2_665 . . . ?
W2B O7 O8 W1 148(5) 9_666 . . . ?
W2B O7 O8 W2B 19(8) 9_666 . . 4_565 ?
W2B O7 O8 W2B -93.0(18) 2_665 . . 4_565 ?
W2B O7 O8 P1 -98(6) 9_666 . . . ?
W2B O7 O8 P1 150.0(11) 2_665 . . . ?
W2B O7 O8 O7 -37(7) 9_666 . . 3_655 ?
W2B O7 O8 O7 -148.9(13) 2_665 . . 3_655 ?
W2B O7 O8 O8 -180(6) 9_666 . . 4_565 ?
W2B O7 O8 O8 137(4) 2_665 . . 3_655 ?
W2B O7 O8 O8 68(2) 2_665 . . 4_565 ?
W2B O7 O8 O8 102(2) 2_665 . . 2_665 ?
W2B O7 O8 O8 -146(6) 9_666 . . 2_665 ?
W2B O7 O8 O8 -111(5) 9_666 . . 3_655 ?
Ni2 W2B O9 W2B -99(3) . . . 10_556 ?
O3 W1 O4 W2A 157.4(13) . . . . ?
O3 W1 O4 W2B -153.8(11) . . . . ?
O4 W1 O4 W2A -101.5(11) 4_565 . . . ?
O4 W1 O4 W2A 56.3(16) 3_655 . . . ?
O4 W1 O4 W2A -22.6(13) 2_665 . . . ?
O4 W1 O4 W2B 26.2(11) 2_665 . . . ?
O4 W1 O4 W2B -52.7(13) 4_565 . . . ?
O4 W1 O4 W2B 105.1(10) 3_655 . . . ?
O4 W2B O9 W2B -26(4) . . . 10_556 ?
O4 W2B O9 Ni2 73(3) . . . . ?
O5 W2B O9 W2B -104(2) 10_556 . . 10_556 ?
O5 W2B O9 Ni2 -5.7(12) 10_556 . . . ?
O5 Ni2 O5 W2A 68.0(13) 10_556 . . 11_566 ?
O5 Ni2 O5 W2B -74.5(13) 10_556 . . 10_556 ?
O5 Ni2 O9 W2B -149.2(14) . . . . ?
O5 Ni2 O9 W2B -6.0(13) . . . 10_556 ?
O5 Ni2 O9 W2B 6.0(13) 10_556 . . . ?
O5 Ni2 O9 W2B 149.2(14) 10_556 . . 10_556 ?
O5 Ni2 O6 W2A 150.6(13) . . . 4_565 ?
O5 Ni2 O6 W2A -150.6(13) 10_556 . . 11_566 ?
O5 Ni2 O6 W2A 5.3(11) . . . 11_566 ?
O5 Ni2 O6 W2A -5.3(11) 10_556 . . 4_565 ?
O8B W2B O9 W2B 148(3) . . . 10_556 ?
O8B W2B O9 Ni2 -113.1(19) . . . . ?
Ni1 O1 N1 C1 83.8(14) . . . . ?
Ni1 O1 N1 C5 -93.4(15) . . . . ?
S1 C5 C4 C3 -174.3(16) . . . . ?
S1 C6 C7 O2 170.1(5) . . . . ?
S2 C9 C8 O2 -0.2(10) . . . . ?
S2 C9 C8 C13 176.0(8) . . . . ?
O1 N1 C5 S1 -7.3(16) . . . . ?
O1 N1 C5 C4 177.1(17) . . . . ?
O2 C8 C13 S2 -0.4(10) . . . 15_565 ?
O2 C8 C13 C12 176.2(10) . . . . ?
C2 C1 N1 O1 -177.3(16) . . . . ?
C2 C1 N1 C5 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 N1 C5 S1 175.6(12) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
N1 C5 C4 C3 0.0 . . . . ?
C5 S1 C6 C7 179.5(6) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C3 C2 C1 N1 0.0 . . . . ?
C6 S1 C5 N1 -176.3(8) . . . . ?
C6 S1 C5 C4 -1.5(12) . . . . ?
C7 O2 C8 C9 89.6(10) . . . . ?
C7 O2 C8 C13 -86.5(10) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C12 C11 C14 C15 -57.9(16) . . . . ?
C12 C11 C14 C16 62.7(6) . . . . ?
C12 C11 C14 C17 173.8(4) . . . . ?
C11 C12 C13 S2 176.7(8) . . . 15_565 ?
C11 C12 C13 C8 0.0 . . . . ?
C11 C10 C9 S2 -176.3(8) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C11 C14 C15 122.5(15) . . . . ?
C10 C11 C14 C16 -117.0(6) . . . . ?
C10 C11 C14 C17 -5.9(7) . . . . ?
C10 C9 C8 O2 -176.2(10) . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C9 C8 C13 S2 -176.6(8) . . . 15_565 ?
C9 C8 C13 C12 0.0 . . . . ?
C8 O2 C7 C6 167.6(7) . . . . ?
C13 S2 C9 C10 -128.1(11) 16_645 . . . ?
C13 S2 C9 C8 55.7(7) 16_645 . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 C12 C11 C14 -179.7(8) . . . . ?
C14 C11 C10 C9 179.7(9) . . . . ?
P1 O7 O8 W1 -114(2) . . . . ?
P1 O7 O8 W2B 117(2) . . . 4_565 ?
P1 O7 O8 O7 61.1(12) . . . 3_655 ?
P1 O7 O8 O8 -82(2) . . . 4_565 ?
P1 O7 O8 O8 -13(3) . . . 3_655 ?
P1 O7 O8 O8 -48.1(18) . . . 2_665 ?
O7 W2B O9 W2B -18.1(19) 9_666 . . 10_556 ?
O7 W2B O9 Ni2 80.5(13) 9_666 . . . ?
O7 P1 O7 W2A -110.4(9) 11_566 . . 9_666 ?
O7 P1 O7 W2A 110.4(9) 11_566 . . 2_665 ?
O7 P1 O7 W2A -69.6(9) 3_655 . . 2_665 ?
O7 P1 O7 W2A 69.6(9) 3_655 . . 9_666 ?
O7 P1 O7 W2B -102.5(9) 3_655 . . 2_665 ?
O7 P1 O7 W2B 102.5(9) 3_655 . . 9_666 ?
O7 P1 O7 W2B -77.5(9) 11_566 . . 9_666 ?
O7 P1 O7 W2B 77.5(9) 11_566 . . 2_665 ?
O7 P1 O7 O8 62.2(14) 3_655 . . 10_556 ?
O7 P1 O7 O8 71.2(17) 11_566 . . 4_565 ?
O7 P1 O7 O8 -62.2(14) 3_655 . . . ?
O7 P1 O7 O8 -117.8(14) 11_566 . . 10_556 ?
O7 P1 O7 O8 -108.8(17) 3_655 . . 4_565 ?
O7 P1 O7 O8 -71.2(17) 11_566 . . 11_566 ?
O7 P1 O7 O8 108.8(17) 3_655 . . 11_566 ?
O7 P1 O7 O8 117.8(14) 11_566 . . . ?
O7 P1 O8 W1 37(3) 11_566 . . . ?
O7 P1 O8 W1 -61(3) 9_666 . . . ?
O7 P1 O8 W1 119(3) . . . . ?
O7 P1 O8 W1 -143(3) 3_655 . . . ?
O7 P1 O8 W2B 174.2(16) 11_566 . . 4_565 ?
O7 P1 O8 W2B 76(2) 9_666 . . 4_565 ?
O7 P1 O8 W2B -5.8(16) 3_655 . . 4_565 ?
O7 P1 O8 W2B -104(2) . . . 4_565 ?
O7 P1 O8 O7 81.4(8) 9_666 . . 3_655 ?
O7 P1 O8 O7 98.6(8) 3_655 . . . ?
O7 P1 O8 O7 -98.6(8) . . . 3_655 ?
O7 P1 O8 O7 180.000(16) 11_566 . . 3_655 ?
O7 P1 O8 O7 180.000(5) 9_666 . . . ?
O7 P1 O8 O7 -81.4(8) 11_566 . . . ?
O7 P1 O8 O8 87(3) 11_566 . . 3_655 ?
O7 P1 O8 O8 37(3) 11_566 . . 2_665 ?
O7 P1 O8 O8 119(3) . . . 2_665 ?
O7 P1 O8 O8 -93(3) 3_655 . . 3_655 ?
O7 P1 O8 O8 168(3) . . . 3_655 ?
O7 P1 O8 O8 69(3) . . . 4_565 ?
O7 P1 O8 O8 -61(3) 9_666 . . 2_665 ?
O7 P1 O8 O8 -111(3) 9_666 . . 4_565 ?
O7 P1 O8 O8 -143(3) 3_655 . . 2_665 ?
O7 P1 O8 O8 -12(3) 11_566 . . 4_565 ?
O7 P1 O8 O8 168(3) 3_655 . . 4_565 ?
O7 P1 O8 O8 -12(3) 9_666 . . 3_655 ?
O8 W1 O4 W2A -34.8(16) 3_655 . . . ?
O8 W1 O4 W2A -11.6(17) 4_565 . . . ?
O8 W1 O4 W2A -6.3(15) 2_665 . . . ?
O8 W1 O4 W2A -37.6(16) . . . . ?
O8 W1 O4 W2B 42.5(13) 2_665 . . . ?
O8 W1 O4 W2B 37.2(15) 4_565 . . . ?
O8 W1 O4 W2B 14.0(14) 3_655 . . . ?
O8 W1 O4 W2B 11.2(14) . . . . ?
O8 W2B O9 W2B -38(2) 3_655 . . 10_556 ?
O8 W2B O9 Ni2 60.3(17) 3_655 . . . ?
O8 P1 O7 W2A -2(2) 12_656 . . 9_666 ?
O8 P1 O7 W2A -131.9(17) 10_556 . . 2_665 ?
O8 P1 O7 W2A -48.1(17) 9_666 . . 9_666 ?
O8 P1 O7 W2A -140.9(18) 12_656 . . 2_665 ?
O8 P1 O7 W2A -7.4(15) . . . 2_665 ?
O8 P1 O7 W2A 39.1(18) 4_565 . . 2_665 ?
O8 P1 O7 W2A 2(2) 3_655 . . 2_665 ?
O8 P1 O7 W2A 7.4(15) 10_556 . . 9_666 ?
O8 P1 O7 W2A 48.1(17) 2_665 . . 2_665 ?
O8 P1 O7 W2A -172.6(15) 2_665 . . 9_666 ?
O8 P1 O7 W2A 172.6(15) 9_666 . . 2_665 ?
O8 P1 O7 W2A 131.9(17) . . . 9_666 ?
O8 P1 O7 W2A -178(2) 11_566 . . 2_665 ?
O8 P1 O7 W2A 178(2) 4_565 . . 9_666 ?
O8 P1 O7 W2A -39.1(18) 11_566 . . 9_666 ?
O8 P1 O7 W2A 140.9(18) 3_655 . . 9_666 ?
O8 P1 O7 W2B 31(2) 12_656 . . 9_666 ?
O8 P1 O7 W2B 15.2(18) 2_665 . . 2_665 ?
O8 P1 O7 W2B -15.2(18) 9_666 . . 9_666 ?
O8 P1 O7 W2B -149(2) 4_565 . . 9_666 ?
O8 P1 O7 W2B -139.7(16) 2_665 . . 9_666 ?
O8 P1 O7 W2B -40.3(16) . . . 2_665 ?
O8 P1 O7 W2B -173.8(18) 12_656 . . 2_665 ?
O8 P1 O7 W2B -31(2) 3_655 . . 2_665 ?
O8 P1 O7 W2B 40.3(16) 10_556 . . 9_666 ?
O8 P1 O7 W2B -6.2(18) 11_566 . . 9_666 ?
O8 P1 O7 W2B 164.8(18) . . . 9_666 ?
O8 P1 O7 W2B 173.8(18) 3_655 . . 9_666 ?
O8 P1 O7 W2B 139.7(16) 9_666 . . 2_665 ?
O8 P1 O7 W2B 6.2(18) 4_565 . . 2_665 ?
O8 P1 O7 W2B -164.8(18) 10_556 . . 2_665 ?
O8 P1 O7 W2B 149(2) 11_566 . . 2_665 ?
O8 P1 O7 O8 -47(2) . . . 4_565 ?
O8 P1 O7 O8 -124(3) 10_556 . . . ?
O8 P1 O7 O8 -133(2) 12_656 . . . ?
O8 P1 O7 O8 180.000(4) 3_655 . . 11_566 ?
O8 P1 O7 O8 -38(3) 3_655 . . 4_565 ?
O8 P1 O7 O8 47(2) 10_556 . . 11_566 ?
O8 P1 O7 O8 -171(2) 11_566 . . . ?
O8 P1 O7 O8 -133(2) 2_665 . . 11_566 ?
O8 P1 O7 O8 180.000(4) 12_656 . . 4_565 ?
O8 P1 O7 O8 171(2) . . . 11_566 ?
O8 P1 O7 O8 9(2) 2_665 . . 4_565 ?
O8 P1 O7 O8 -9(2) 9_666 . . 11_566 ?
O8 P1 O7 O8 47(2) 4_565 . . . ?
O8 P1 O7 O8 133(2) 3_655 . . 10_556 ?
O8 P1 O7 O8 9(2) 3_655 . . . ?
O8 P1 O7 O8 180.000(7) 2_665 . . 10_556 ?
O8 P1 O7 O8 56(3) 2_665 . . . ?
O8 P1 O7 O8 124(3) . . . 10_556 ?
O8 P1 O7 O8 142(3) 11_566 . . 4_565 ?
O8 P1 O7 O8 38(3) 12_656 . . 11_566 ?
O8 P1 O7 O8 -171(2) 10_556 . . 4_565 ?
O8 P1 O7 O8 -142(3) 4_565 . . 11_566 ?
O8 P1 O7 O8 179.999(5) 9_666 . . . ?
O8 P1 O7 O8 -9(2) 12_656 . . 10_556 ?
O8 P1 O7 O8 133(2) 9_666 . . 4_565 ?
O8 P1 O7 O8 171(2) 4_565 . . 10_556 ?
O8 P1 O7 O8 -47(2) 11_566 . . 10_556 ?
O8 P1 O7 O8 -56(3) 9_666 . . 10_556 ?
O8 P1 O8 W1 -130.3(4) 12_656 . . . ?
O8 P1 O8 W1 -0.001(4) 2_665 . . . ?
O8 P1 O8 W1 130.3(4) 11_566 . . . ?
O8 P1 O8 W1 49.7(4) 4_565 . . . ?
O8 P1 O8 W1 179.999(3) 10_556 . . . ?
O8 P1 O8 W1 -49.7(4) 3_655 . . . ?
O8 P1 O8 W2B 7(5) 12_656 . . 4_565 ?
O8 P1 O8 W2B -43(5) 10_556 . . 4_565 ?
O8 P1 O8 W2B 87(5) 3_655 . . 4_565 ?
O8 P1 O8 W2B 137(5) 2_665 . . 4_565 ?
O8 P1 O8 W2B -93(5) 11_566 . . 4_565 ?
O8 P1 O8 W2B -173(5) 4_565 . . 4_565 ?
O8 P1 O8 O7 12(3) 12_656 . . 3_655 ?
O8 P1 O8 O7 -168(3) 3_655 . . . ?
O8 P1 O8 O7 -69(3) 4_565 . . . ?
O8 P1 O8 O7 -168(3) 4_565 . . 3_655 ?
O8 P1 O8 O7 -119(3) 2_665 . . . ?
O8 P1 O8 O7 -87(3) 11_566 . . 3_655 ?
O8 P1 O8 O7 12(3) 11_566 . . . ?
O8 P1 O8 O7 93(3) 3_655 . . 3_655 ?
O8 P1 O8 O7 61(3) 10_556 . . . ?
O8 P1 O8 O7 -37(3) 10_556 . . 3_655 ?
O8 P1 O8 O7 143(3) 2_665 . . 3_655 ?
O8 P1 O8 O7 111(3) 12_656 . . . ?
O8 P1 O8 O8 130.3(4) 11_566 . . 2_665 ?
O8 P1 O8 O8 -49.7(4) 2_665 . . 4_565 ?
O8 P1 O8 O8 -130.3(4) 12_656 . . 2_665 ?
O8 P1 O8 O8 -49.7(4) 3_655 . . 2_665 ?
O8 P1 O8 O8 -130.3(4) 10_556 . . 3_655 ?
O8 P1 O8 O8 180.000(16) 10_556 . . 2_665 ?
O8 P1 O8 O8 99.4(7) 4_565 . . 3_655 ?
O8 P1 O8 O8 80.6(8) 11_566 . . 4_565 ?
O8 P1 O8 O8 180.000(3) 11_566 . . 3_655 ?
O8 P1 O8 O8 -99.4(8) 3_655 . . 4_565 ?
O8 P1 O8 O8 49.7(4) 2_665 . . 3_655 ?
O8 P1 O8 O8 130.3(4) 10_556 . . 4_565 ?
O8 P1 O8 O8 49.7(4) 4_565 . . 2_665 ?
O8 P1 O8 O8 180.00(3) 12_656 . . 4_565 ?
O8 P1 O8 O8 -80.6(7) 12_656 . . 3_655 ?
O8 O7 O8 W1 -122(3) 11_566 . . . ?
O8 O7 O8 W1 -32(3) 4_565 . . . ?
O8 O7 O8 W1 -154.5(13) 10_556 . . . ?
O8 O7 O8 W2B -161(4) 4_565 . . 4_565 ?
O8 O7 O8 W2B 109.4(16) 11_566 . . 4_565 ?
O8 O7 O8 W2B 77(2) 10_556 . . 4_565 ?
O8 O7 O8 P1 82(2) 4_565 . . . ?
O8 O7 O8 P1 -8(2) 11_566 . . . ?
O8 O7 O8 P1 -40.0(17) 10_556 . . . ?
O8 O7 O8 O7 53.4(15) 11_566 . . 3_655 ?
O8 O7 O8 O7 143(3) 4_565 . . 3_655 ?
O8 O7 O8 O7 21(2) 10_556 . . 3_655 ?
O8 O7 O8 O8 -122(3) 10_556 . . 4_565 ?
O8 O7 O8 O8 -20(5) 11_566 . . 3_655 ?
O8 O7 O8 O8 -90(4) 11_566 . . 4_565 ?
O8 O7 O8 O8 -53(4) 10_556 . . 3_655 ?
O8 O7 O8 O8 -88(2) 10_556 . . 2_665 ?
O8 O7 O8 O8 69.3(14) 4_565 . . 3_655 ?
O8 O7 O8 O8 -56(4) 11_566 . . 2_665 ?
O8 O7 O8 O8 34.0(6) 4_565 . . 2_665 ?
O9 Ni2 O5 W2B 5.9(13) . . . 10_556 ?
O6 Ni2 O5 W2A -5.3(11) . . . 11_566 ?
O10 Ni2 O5 W2A -108.0(4) . . . 11_566 ?
O10 Ni2 O5 W2B 109.4(4) . . . 10_556 ?
O10 Ni2 O9 W2B 108.4(13) . . . . ?
O10 Ni2 O9 W2B -108.4(13) . . . 10_556 ?
O10 Ni2 O6 W2A -107.4(11) . . . 4_565 ?
O10 Ni2 O6 W2A 107.4(11) . . . 11_566 ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2303755'
loop_
_audit_author_name
_audit_author_address
'Jian-Fang Ma'
;Northeast Normal University
China
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-04-12 downloaded from the CCDC.
;
_audit_creation_date             2023-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Cd4 O40 P W10, C136 H156 Cd2 N8 O18 S16, 3[H2O], 1[C2H6O]'
_chemical_formula_sum            'C138 H171 Cd6 N8 O62 P S16 W10'
_chemical_formula_weight         5990.65
_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'
Cd Cd -0.8075 1.2024 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   14.8942(14)
_cell_length_b                   14.8942(14)
_cell_length_c                   44.431(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9856(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6766
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      2.665
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.694
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1181 before and 0.0874 after correction.
The Ratio of minimum to maximum transmission is 0.7607.
The λ/2 correction factor is Not present.
;
_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    2.019
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5700
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1335
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            45605
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.665
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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           30.0
_diffrn_source_power             1.5
_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                2867
_reflns_number_total             4429
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.401
_refine_diff_density_min         -2.257
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4429
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0981
_refine_ls_restrained_S_all      0.915
_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)+(0.1039P)²+885.0997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2313
_refine_ls_wR_factor_ref         0.2657
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Cd2_$1-O7_$1
 1.59 with sigma of 0.02
 Cd2_$2-O6B_$2 \\sim Cd2_$2-O6A_$2
 with sigma of 0.02
 W2B-O8 \\sim W2A_$2-O8
 with sigma of 0.02
 Cd2_$2-O8_$3 \\sim Cd2_$2-O8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P1 \\sim O9: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
O6B \\sim W2B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Cd2 \\sim O6B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(W2B)=Sof(O5B)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(H7BC)=Sof(H7BD)=1-FVAR(1)
 Sof(O6B)=0.5*(1-FVAR(2))
 Sof(O6A)=0.5*FVAR(2)
 Sof(W2A)=Sof(O5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H7AA)=Sof(H7AB)=FVAR(1)
 Fixed Sof: O10(0.25) H1WA(0.25) H1WB(0.25)
 Fixed X: C6A(0.528981) C6B(0.584089) C14(0.58676) C16(0.611251) C17(0.65652)
 Fixed Y: C6A(0.28168) C6B(0.22284) C14(0.216529) C16(0.13006) C17(0.28515)
 Fixed Z: C6A(0.81202) C6B(0.82615) C14(0.65057) C16(0.63509) C17(0.6463)
6.a Secondary CH2 refined with riding coordinates:
 C6A(H6AA,H6AB), C6B(H6BA,H6BB), C7(H7AA,H7AB), C7(H7BC,H7BD)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C1(H1), C10(H10), C12(H12)
6.c Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,N1,C1), C11(C10,C9,C8,C13,C12)
6.d X=CH2 refined with riding coordinates:
 O1W(H1WA,H1WB)
6.e Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 1.000000 0.000000 0.91967(2) 0.0453(4) Uani 1 4 d S T P A .
W2A W 0.8949(3) 0.1789(2) 0.95996(4) 0.0784(11) Uani 0.491(5) 1 d . . P A 1
W2B W 0.9609(3) 0.20309(13) 0.96002(3) 0.0641(11) Uani 0.509(5) 1 d D . P A 2
Cd2 Cd 0.7837(2) 0.0982(2) 1.000000 0.1085(12) Uani 1 2 d S TU P . .
P1 P 1.000000 0.000000 1.000000 0.0172(18) Uani 1 8 d S TU P A .
O3 O 1.000000 0.000000 0.8817(6) 0.102(11) Uani 1 4 d S T P . .
O4 O 0.9570(11) 0.1152(10) 0.9295(4) 0.083(4) Uani 1 1 d . . . . .
O5A O 0.857(3) 0.266(2) 0.9420(8) 0.096(12) Uani 0.491(5) 1 d . . P A 1
O5B O 0.943(3) 0.295(2) 0.9424(8) 0.105(9) Uani 0.509(5) 1 d . U P A 2
O6A O 0.849(4) 0.214(3) 1.000000 0.117(13) Uani 0.491(5) 2 d S T P A 1
O8 O 1.0867(9) 0.1905(15) 0.9612(5) 0.147(7) Uani 1 1 d D U . . .
O7 O 0.6850(16) 0.140(3) 1.000000 0.168(14) Uani 1 2 d S T P A .
O6B O 0.748(4) -0.030(3) 1.000000 0.110(6) Uani 0.509(5) 2 d S TU P A 2
O9 O 0.9737(18) 0.0994(14) 1.000000 0.089(5) Uani 1 2 d S TU P . .
O10 O 0.954(2) 0.011(4) 0.9722(8) 0.038(6) Uani 0.25 1 d . U P . .
Cd1 Cd 0.500000 0.500000 0.89955(8) 0.0899(12) Uani 1 4 d S T P . .
S1 S 0.5929(6) 0.3408(6) 0.84269(17) 0.112(3) Uani 1 1 d . . . . .
S2 S 0.3786(3) 0.2339(3) 0.74701(10) 0.0462(10) Uani 1 1 d . . . . .
O1 O 0.6296(11) 0.4323(13) 0.8923(4) 0.093(5) Uani 1 1 d . . . . .
O1W O 0.500000 0.500000 0.9551(5) 0.081(9) Uani 1 4 d S T P . .
H1WA H 0.474438 0.451032 0.965801 0.122 Uiso 0.25 1 calc R U P . .
H1WB H 0.525562 0.548968 0.965801 0.122 Uiso 0.25 1 calc R U P . .
O2 O 0.5488(8) 0.1622(8) 0.7778(2) 0.047(3) Uani 1 1 d . . . . .
C2 C 0.6317(18) 0.2146(17) 0.9302(5) 0.158(10) Uani 1 1 d G U . . .
H2 H 0.641050 0.188308 0.949379 0.190 Uiso 1 1 calc R U . . .
C3 C 0.6077(17) 0.1610(12) 0.9058(7) 0.168(11) Uani 1 1 d G U . . .
H3 H 0.600622 0.098136 0.908435 0.202 Uiso 1 1 calc R U . . .
C4 C 0.5940(16) 0.1995(15) 0.8777(5) 0.151(9) Uani 1 1 d G U . . .
H4 H 0.577637 0.162923 0.861078 0.181 Uiso 1 1 calc R U . . .
C5 C 0.6044(14) 0.2916(16) 0.8739(3) 0.117(8) Uani 1 1 d G . . . .
N1 N 0.6284(12) 0.3451(11) 0.8982(4) 0.096(6) Uani 1 1 d G . . . .
C1 C 0.6421(14) 0.3067(16) 0.9263(4) 0.138(10) Uani 1 1 d G . . . .
H1 H 0.658493 0.343270 0.942965 0.165 Uiso 1 1 calc R U . . .
C6A C 0.528981 0.281680 0.812020 0.088(12) Uani 0.491(5) 1 d . . P A 1
H6AA H 0.485238 0.239498 0.821048 0.106 Uiso 0.491(5) 1 calc R U P A 1
H6AB H 0.495320 0.326187 0.799914 0.106 Uiso 0.491(5) 1 calc R U P A 1
C6B C 0.584089 0.222840 0.826150 0.061(9) Uani 0.509(5) 1 d . . P A 2
H6BA H 0.635952 0.185432 0.832230 0.073 Uiso 0.509(5) 1 calc R U P A 2
H6BB H 0.527970 0.192957 0.832647 0.073 Uiso 0.509(5) 1 calc R U P A 2
C7 C 0.5841(15) 0.2380(15) 0.7948(4) 0.068(5) Uani 1 1 d . U . . .
H7AA H 0.633880 0.215645 0.807535 0.082 Uiso 0.491(5) 1 calc R U P A 1
H7AB H 0.610179 0.281106 0.780306 0.082 Uiso 0.491(5) 1 calc R U P A 1
H7BC H 0.646254 0.250316 0.788133 0.082 Uiso 0.509(5) 1 calc R U P A 2
H7BD H 0.547419 0.291817 0.790392 0.082 Uiso 0.509(5) 1 calc R U P A 2
C11 C 0.5726(7) 0.2006(8) 0.68521(15) 0.055(4) Uani 1 1 d G . . . .
C10 C 0.4912(6) 0.2174(7) 0.6995(2) 0.042(3) Uani 1 1 d G . . . .
H10 H 0.441379 0.238602 0.688145 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4827(5) 0.2033(7) 0.7302(2) 0.040(3) Uani 1 1 d G . . . .
C8 C 0.5556(7) 0.1723(7) 0.74680(15) 0.037(3) Uani 1 1 d G . . . .
C13 C 0.6370(5) 0.1555(7) 0.7326(2) 0.042(3) Uani 1 1 d G . . . .
C12 C 0.6455(5) 0.1696(8) 0.7018(2) 0.046(4) Uani 1 1 d G . . . .
H12 H 0.701072 0.158135 0.692031 0.055 Uiso 1 1 calc R U . . .
C14 C 0.586760 0.216529 0.650570 0.077(5) Uani 1 1 d . . . . .
C15 C 0.5054(18) 0.253(2) 0.6358(5) 0.113(9) Uani 1 1 d . . . . .
H15A H 0.455702 0.210140 0.638269 0.169 Uiso 1 1 calc R U . . .
H15B H 0.517252 0.261594 0.614308 0.169 Uiso 1 1 calc R U . . .
H15C H 0.489227 0.310214 0.645024 0.169 Uiso 1 1 calc R U . . .
C16 C 0.611251 0.130060 0.635090 0.134(9) Uani 1 1 d . U . . .
H16A H 0.672671 0.113079 0.640582 0.201 Uiso 1 1 calc R U . . .
H16B H 0.607379 0.138146 0.613239 0.201 Uiso 1 1 calc R U . . .
H16C H 0.569651 0.082647 0.641368 0.201 Uiso 1 1 calc R U . . .
C17 C 0.656520 0.285150 0.646300 0.127(9) Uani 1 1 d . U . . .
H17A H 0.640377 0.339344 0.657577 0.191 Uiso 1 1 calc R U . . .
H17B H 0.661532 0.299721 0.624857 0.191 Uiso 1 1 calc R U . . .
H17C H 0.714166 0.262139 0.653620 0.191 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O3 1.69(3) . ?
W1 O4 1.883(15) 3_645 ?
W1 O4 1.883(15) 2_755 ?
W1 O4 1.883(15) 4_665 ?
W1 O4 1.883(15) . ?
W1 O10 2.44(4) . ?
W1 O10 2.44(4) 3_645 ?
W1 O10 2.44(4) 4_665 ?
W1 O10 2.44(4) 2_755 ?
W2A Cd2 2.712(5) . ?
W2A O4 1.894(15) . ?
W2A O5A 1.63(3) . ?
W2A O6A 1.98(2) . ?
W2A O8 1.872(13) 3_645 ?
W2A O9 2.438(16) . ?
W2B Cd2 2.716(5) 4_665 ?
W2B O4 1.886(17) . ?
W2B O5B 1.60(4) . ?
W2B O8 1.884(12) . ?
W2B O6B 1.92(2) 4_665 ?
W2B O9 2.361(14) . ?
W2B O10 2.52(4) 4_665 ?
Cd2 O6A 1.98(5) . ?
Cd2 O8 1.78(2) 12_647 ?
Cd2 O8 1.78(2) 3_645 ?
Cd2 O7 1.594(18) . ?
Cd2 O6B 1.98(4) . ?
Cd2 O9 2.54(3) 3_645 ?
P1 O9 1.53(2) . ?
P1 O9 1.53(2) 9_757 ?
P1 O9 1.53(2) 3_645 ?
P1 O9 1.53(2) 11_667 ?
P1 O10 1.42(4) 2_755 ?
P1 O10 1.42(4) 3_645 ?
P1 O10 1.42(4) 10_557 ?
P1 O10 1.42(4) 12_647 ?
P1 O10 1.42(4) 9_757 ?
P1 O10 1.42(4) 4_665 ?
P1 O10 1.42(4) . ?
P1 O10 1.42(4) 11_667 ?
O9 O10 1.57(4) 11_667 ?
O9 O10 1.57(4) 4_665 ?
O10 O10 0.99(5) 3_645 ?
O10 O10 0.99(5) 4_665 ?
O10 O10 1.40(7) 2_755 ?
Cd1 O1 2.201(18) 3_655 ?
Cd1 O1 2.201(18) . ?
Cd1 O1 2.201(18) 2_665 ?
Cd1 O1 2.201(18) 4_565 ?
Cd1 O1W 2.47(2) . ?
S1 C5 1.578(19) . ?
S1 C6A 1.881(7) . ?
S1 C6B 1.909(8) . ?
S2 C9 1.780(8) . ?
S2 C13 1.78(2) 16_546 ?
O1 N1 1.33(2) . ?
O1W H1WA 0.9500 . ?
O1W H1WB 0.9500 . ?
O2 C7 1.46(2) . ?
O2 C8 1.389(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C2 C1 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 N1 1.3900 . ?
N1 C1 1.3900 . ?
C1 H1 0.9500 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7 1.30(2) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C7 1.41(2) . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C11 C10 1.3900 . ?
C11 C12 1.3900 . ?
C11 C14 1.572(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 C8 1.3900 . ?
C8 C13 1.3900 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C14 C15 1.48(2) . ?
C14 C16 1.50491(12) . ?
C14 C17 1.46974(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
O3 W1 O4 103.4(5) . 4_665 ?
O3 W1 O4 103.4(5) . 2_755 ?
O3 W1 O4 103.4(5) . 3_645 ?
O3 W1 O4 103.4(5) . . ?
O3 W1 O10 163.3(8) . 3_645 ?
O3 W1 O10 163.3(8) . 2_755 ?
O3 W1 O10 163.3(8) . 4_665 ?
O3 W1 O10 163.3(8) . . ?
O4 W1 O4 86.9(2) 3_645 . ?
O4 W1 O4 86.9(2) 4_665 . ?
O4 W1 O4 86.9(2) 4_665 2_755 ?
O4 W1 O4 153.2(9) 2_755 . ?
O4 W1 O4 153.1(9) 4_665 3_645 ?
O4 W1 O4 86.9(2) 3_645 2_755 ?
O4 W1 O10 90.5(11) 3_645 2_755 ?
O4 W1 O10 90.5(11) 2_755 4_665 ?
O4 W1 O10 86.2(14) 3_645 4_665 ?
O4 W1 O10 63.0(12) . 4_665 ?
O4 W1 O10 67.8(14) 3_645 3_645 ?
O4 W1 O10 67.8(14) 4_665 4_665 ?
O4 W1 O10 67.8(14) 2_755 2_755 ?
O4 W1 O10 90.5(11) . 3_645 ?
O4 W1 O10 86.2(14) . 2_755 ?
O4 W1 O10 90.5(11) 4_665 . ?
O4 W1 O10 86.2(14) 4_665 3_645 ?
O4 W1 O10 63.0(12) 3_645 . ?
O4 W1 O10 63.0(12) 2_755 3_645 ?
O4 W1 O10 86.2(14) 2_755 . ?
O4 W1 O10 67.8(14) . . ?
O4 W1 O10 63.0(12) 4_665 2_755 ?
O10 W1 O10 33.3(15) . 2_755 ?
O10 W1 O10 23.4(11) . 4_665 ?
O10 W1 O10 33.3(15) 4_665 3_645 ?
O10 W1 O10 23.4(11) 4_665 2_755 ?
O10 W1 O10 23.4(11) . 3_645 ?
O10 W1 O10 23.4(11) 2_755 3_645 ?
O4 W2A Cd2 123.0(5) . . ?
O4 W2A O6A 160.9(14) . . ?
O4 W2A O9 92.4(6) . . ?
O5A W2A Cd2 117.5(13) . . ?
O5A W2A O4 102.7(12) . . ?
O5A W2A O6A 96.2(17) . . ?
O5A W2A O8 111.2(18) . 3_645 ?
O5A W2A O9 156.1(16) . . ?
O6A W2A Cd2 46.9(13) . . ?
O6A W2A O9 68.8(15) . . ?
O8 W2A Cd2 40.6(7) 3_645 . ?
O8 W2A O4 89.1(9) 3_645 . ?
O8 W2A O6A 86.3(15) 3_645 . ?
O8 W2A O9 87.1(10) 3_645 . ?
O9 W2A Cd2 66.4(6) . . ?
O4 W2B Cd2 122.9(6) . 4_665 ?
O4 W2B O6B 158.1(16) . 4_665 ?
O4 W2B O9 95.1(6) . . ?
O4 W2B O10 61.1(10) . 4_665 ?
O5B W2B Cd2 112.6(14) . 4_665 ?
O5B W2B O4 103.7(13) . . ?
O5B W2B O8 105.4(18) . . ?
O5B W2B O6B 98(2) . 4_665 ?
O5B W2B O9 160.3(14) . . ?
O5B W2B O10 162.0(17) . 4_665 ?
O8 W2B Cd2 40.6(7) . 4_665 ?
O8 W2B O4 88.9(9) . . ?
O8 W2B O6B 86.7(15) . 4_665 ?
O8 W2B O9 80.5(10) . . ?
O8 W2B O10 66.9(15) . 4_665 ?
O6B W2B Cd2 46.8(13) 4_665 4_665 ?
O6B W2B O9 63.0(16) 4_665 . ?
O6B W2B O10 97.5(17) 4_665 4_665 ?
O9 W2B Cd2 59.7(6) . 4_665 ?
O9 W2B O10 37.4(10) . 4_665 ?
O10 W2B Cd2 72.8(11) 4_665 4_665 ?
W2A Cd2 W2A 81.99(18) 10_557 . ?
W2A Cd2 W2B 135.94(13) . 12_647 ?
W2A Cd2 W2B 81.98(7) 10_557 12_647 ?
W2A Cd2 W2B 135.94(13) 10_557 3_645 ?
W2A Cd2 W2B 81.98(7) . 3_645 ?
O6A Cd2 W2A 46.7(7) . 10_557 ?
O6A Cd2 W2A 46.7(7) . . ?
O6A Cd2 W2B 128.3(9) . 12_647 ?
O6A Cd2 W2B 128.3(9) . 3_645 ?
O6A Cd2 O9 107.4(17) . 3_645 ?
O8 Cd2 W2A 43.4(4) 12_647 10_557 ?
O8 Cd2 W2A 43.4(4) 3_645 . ?
O8 Cd2 W2A 123.2(6) 3_645 10_557 ?
O8 Cd2 W2A 123.2(6) 12_647 . ?
O8 Cd2 W2B 43.7(4) 12_647 12_647 ?
O8 Cd2 W2B 123.2(6) 12_647 3_645 ?
O8 Cd2 W2B 123.2(6) 3_645 12_647 ?
O8 Cd2 W2B 43.7(4) 3_645 3_645 ?
O8 Cd2 O6A 88.7(6) 3_645 . ?
O8 Cd2 O6A 88.7(6) 12_647 . ?
O8 Cd2 O8 152.6(16) 12_647 3_645 ?
O8 Cd2 O6B 88.0(6) 3_645 . ?
O8 Cd2 O6B 88.0(6) 12_647 . ?
O8 Cd2 O9 77.4(8) 12_647 3_645 ?
O8 Cd2 O9 77.4(8) 3_645 3_645 ?
O7 Cd2 W2A 113.0(10) . . ?
O7 Cd2 W2A 113.0(10) . 10_557 ?
O7 Cd2 W2B 111.0(11) . 12_647 ?
O7 Cd2 W2B 111.0(11) . 3_645 ?
O7 Cd2 O6A 97(2) . . ?
O7 Cd2 O8 103.7(8) . 12_647 ?
O7 Cd2 O8 103.7(8) . 3_645 ?
O7 Cd2 O6B 97(2) . . ?
O7 Cd2 O9 156.0(16) . 3_645 ?
O6B Cd2 W2B 45.0(6) . 3_645 ?
O6B Cd2 O9 58.6(17) . 3_645 ?
O9 Cd2 W2A 84.5(4) 3_645 10_557 ?
O9 Cd2 W2A 84.5(4) 3_645 . ?
O9 Cd2 W2B 53.2(3) 3_645 3_645 ?
O9 Cd2 W2B 53.2(3) 3_645 12_647 ?
O9 P1 O9 179.999(16) . 9_757 ?
O9 P1 O9 180.000(10) 11_667 3_645 ?
O9 P1 O9 89.999(10) . 3_645 ?
O9 P1 O9 90.000(16) 3_645 9_757 ?
O9 P1 O9 90.001(9) . 11_667 ?
O9 P1 O9 90.000(2) 11_667 9_757 ?
O10 P1 O9 64.3(18) 4_665 . ?
O10 P1 O9 77(2) 12_647 3_645 ?
O10 P1 O9 77(2) 3_645 3_645 ?
O10 P1 O9 77(2) . . ?
O10 P1 O9 103(2) 2_755 . ?
O10 P1 O9 64.3(18) 3_645 9_757 ?
O10 P1 O9 64.3(18) 10_557 3_645 ?
O10 P1 O9 77(2) 9_757 9_757 ?
O10 P1 O9 64.3(18) . 3_645 ?
O10 P1 O9 77(2) 2_755 9_757 ?
O10 P1 O9 103(2) 11_667 3_645 ?
O10 P1 O9 115.7(18) 4_665 9_757 ?
O10 P1 O9 115.7(18) 9_757 3_645 ?
O10 P1 O9 64.3(18) 11_667 . ?
O10 P1 O9 115.7(18) 2_755 3_645 ?
O10 P1 O9 103(2) 12_647 11_667 ?
O10 P1 O9 103(2) 4_665 3_645 ?
O10 P1 O9 77(2) 4_665 11_667 ?
O10 P1 O9 77(2) 10_557 . ?
O10 P1 O9 115.7(18) . 11_667 ?
O10 P1 O9 115.7(18) 12_647 . ?
O10 P1 O9 103(2) 9_757 . ?
O10 P1 O9 103(2) 10_557 9_757 ?
O10 P1 O9 103(2) 3_645 11_667 ?
O10 P1 O9 64.3(18) 12_647 9_757 ?
O10 P1 O9 64.3(18) 9_757 11_667 ?
O10 P1 O9 103(2) . 9_757 ?
O10 P1 O9 115.7(18) 10_557 11_667 ?
O10 P1 O9 115.7(18) 3_645 . ?
O10 P1 O9 64.3(18) 2_755 11_667 ?
O10 P1 O9 77(2) 11_667 11_667 ?
O10 P1 O9 115.7(18) 11_667 9_757 ?
O10 P1 O10 59(3) 11_667 12_647 ?
O10 P1 O10 139.3(19) 12_647 . ?
O10 P1 O10 139.3(19) 11_667 2_755 ?
O10 P1 O10 121(3) 3_645 12_647 ?
O10 P1 O10 139.3(19) 3_645 9_757 ?
O10 P1 O10 40.7(19) 9_757 12_647 ?
O10 P1 O10 121(3) 10_557 . ?
O10 P1 O10 40.7(19) 10_557 12_647 ?
O10 P1 O10 180.00(3) 11_667 3_645 ?
O10 P1 O10 139.3(19) 2_755 12_647 ?
O10 P1 O10 139.3(19) 3_645 10_557 ?
O10 P1 O10 121(3) 11_667 4_665 ?
O10 P1 O10 121(3) 9_757 2_755 ?
O10 P1 O10 59(3) 3_645 4_665 ?
O10 P1 O10 59(3) 2_755 . ?
O10 P1 O10 139.3(19) 9_757 4_665 ?
O10 P1 O10 40.7(19) 4_665 . ?
O10 P1 O10 139.3(19) 10_557 4_665 ?
O10 P1 O10 40.7(19) 11_667 9_757 ?
O10 P1 O10 40.7(19) 2_755 4_665 ?
O10 P1 O10 40.7(19) 11_667 10_557 ?
O10 P1 O10 180.00(3) 12_647 4_665 ?
O10 P1 O10 59(3) 9_757 10_557 ?
O10 P1 O10 139.3(19) 11_667 . ?
O10 P1 O10 40.7(19) 3_645 2_755 ?
O10 P1 O10 40.7(19) 3_645 . ?
O10 P1 O10 180.0(15) 10_557 2_755 ?
O10 P1 O10 180.00(3) 9_757 . ?
W1 O4 W2A 142.1(8) . . ?
W1 O4 W2B 142.1(10) . . ?
W2A O6A W2A 128(3) 10_557 . ?
W2A O6A Cd2 86.4(14) 10_557 . ?
W2A O6A Cd2 86.4(14) . . ?
Cd2 O8 W2A 96.0(9) 4_665 4_665 ?
Cd2 O8 W2B 95.8(9) 4_665 . ?
W2B O6B W2B 135(3) 12_647 3_645 ?
W2B O6B Cd2 88.2(14) 12_647 . ?
W2B O6B Cd2 88.2(14) 3_645 . ?
W2A O9 W2A 93.7(8) 10_557 . ?
W2A O9 Cd2 91.0(6) . 4_665 ?
W2A O9 Cd2 91.1(6) 10_557 4_665 ?
W2B O9 W2B 97.6(7) . 10_557 ?
W2B O9 Cd2 67.1(6) 10_557 4_665 ?
W2B O9 Cd2 67.1(6) . 4_665 ?
P1 O9 W2A 126.3(7) . 10_557 ?
P1 O9 W2A 126.3(7) . . ?
P1 O9 W2B 130.8(4) . . ?
P1 O9 W2B 130.8(4) . 10_557 ?
P1 O9 Cd2 118.4(14) . 4_665 ?
P1 O9 O10 54.4(15) . 11_667 ?
P1 O9 O10 54.4(15) . 4_665 ?
O10 O9 W2A 172(3) 4_665 10_557 ?
O10 O9 W2A 81.0(18) 11_667 10_557 ?
O10 O9 W2A 81.0(18) 4_665 . ?
O10 O9 W2A 172(3) 11_667 . ?
O10 O9 W2B 162(2) 11_667 . ?
O10 O9 W2B 76.7(15) 4_665 . ?
O10 O9 W2B 162(2) 4_665 10_557 ?
O10 O9 W2B 76.7(15) 11_667 10_557 ?
O10 O9 Cd2 95(2) 11_667 4_665 ?
O10 O9 Cd2 95(2) 4_665 4_665 ?
O10 O9 O10 104(4) 4_665 11_667 ?
W1 O10 W2B 92.0(14) . 3_645 ?
P1 O10 W1 134(2) . . ?
P1 O10 W2B 127(3) . 3_645 ?
P1 O10 O9 61.3(17) . 3_645 ?
O9 O10 W1 151(3) 3_645 . ?
O9 O10 W2B 65.8(16) 3_645 3_645 ?
O10 O10 W1 78.3(5) 3_645 . ?
O10 O10 W1 78.3(5) 4_665 . ?
O10 O10 W1 73.3(8) 2_755 . ?
O10 O10 W2B 147(6) 2_755 3_645 ?
O10 O10 W2B 104(6) 3_645 3_645 ?
O10 O10 W2B 161(5) 4_665 3_645 ?
O10 O10 P1 69.6(9) 4_665 . ?
O10 O10 P1 60.5(14) 2_755 . ?
O10 O10 P1 69.6(9) 3_645 . ?
O10 O10 O9 88(5) 3_645 3_645 ?
O10 O10 O9 128.2(16) 4_665 3_645 ?
O10 O10 O9 114(3) 2_755 3_645 ?
O10 O10 O10 45.00(4) 3_645 2_755 ?
O10 O10 O10 90.01(5) 3_645 4_665 ?
O10 O10 O10 45.00(2) 4_665 2_755 ?
O1 Cd1 O1 88.77(13) 4_565 2_665 ?
O1 Cd1 O1 88.77(13) 4_565 . ?
O1 Cd1 O1 163.2(9) 2_665 . ?
O1 Cd1 O1 88.77(13) 3_655 . ?
O1 Cd1 O1 163.2(9) 4_565 3_655 ?
O1 Cd1 O1 88.77(13) 3_655 2_665 ?
O1 Cd1 O1W 98.4(4) 3_655 . ?
O1 Cd1 O1W 98.4(4) 4_565 . ?
O1 Cd1 O1W 98.4(4) 2_665 . ?
O1 Cd1 O1W 98.4(4) . . ?
C5 S1 C6A 118.3(10) . . ?
C5 S1 C6B 85.3(9) . . ?
C13 S2 C9 104.7(9) 16_546 . ?
N1 O1 Cd1 114.1(13) . . ?
Cd1 O1W H1WA 120.0 . . ?
Cd1 O1W H1WB 120.0 . . ?
H1WA O1W H1WB 120.0 . . ?
C8 O2 C7 113.9(12) . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C1 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 S1 123.6(15) . . ?
C4 C5 N1 120.0 . . ?
N1 C5 S1 116.4(15) . . ?
O1 N1 C5 114.3(17) . . ?
O1 N1 C1 125.5(17) . . ?
C1 N1 C5 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1 C2 120.0 . . ?
N1 C1 H1 120.0 . . ?
S1 C6A H6AA 109.7 . . ?
S1 C6A H6AB 109.7 . . ?
H6AA C6A H6AB 108.2 . . ?
C7 C6A S1 110.0(10) . . ?
C7 C6A H6AA 109.7 . . ?
C7 C6A H6AB 109.7 . . ?
S1 C6B H6BA 111.1 . . ?
S1 C6B H6BB 111.1 . . ?
H6BA C6B H6BB 109.0 . . ?
C7 C6B S1 103.5(9) . . ?
C7 C6B H6BA 111.1 . . ?
C7 C6B H6BB 111.1 . . ?
O2 C7 H7AA 107.8 . . ?
O2 C7 H7AB 107.8 . . ?
O2 C7 H7BC 109.0 . . ?
O2 C7 H7BD 109.0 . . ?
C6A C7 O2 117.8(16) . . ?
C6A C7 H7AA 107.8 . . ?
C6A C7 H7AB 107.8 . . ?
C6B C7 O2 112.9(15) . . ?
C6B C7 H7BC 109.0 . . ?
C6B C7 H7BD 109.0 . . ?
H7AA C7 H7AB 107.2 . . ?
H7BC C7 H7BD 107.8 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 C14 122.4(6) . . ?
C12 C11 C14 117.6(6) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 S2 116.9(6) . . ?
C10 C9 C8 120.0 . . ?
C8 C9 S2 123.0(6) . . ?
O2 C8 C9 120.2(8) . . ?
O2 C8 C13 119.7(8) . . ?
C9 C8 C13 120.0 . . ?
C8 C13 S2 121.8(6) . 15_556 ?
C12 C13 S2 118.1(6) . 15_556 ?
C12 C13 C8 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C15 C14 C11 112.3(10) . . ?
C15 C14 C16 107.9(13) . . ?
C16 C14 C11 110.6(4) . . ?
C17 C14 C11 109.0(4) . . ?
C17 C14 C15 105.6(12) . . ?
C17 C14 C16 111.393(1) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O7 0.95 2.45 3.39(2) 170.3 . yes

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
Cd2 W2A O4 W1 -23(2) . . . . ?
Cd2 W2B O4 W1 25.0(16) 4_665 . . . ?
O3 W1 O4 W2A 152.6(15) . . . . ?
O3 W1 O4 W2B -153.8(12) . . . . ?
O4 W1 O4 W2A 49.6(19) 3_645 . . . ?
O4 W1 O4 W2A -104.3(13) 4_665 . . . ?
O4 W1 O4 W2A -27.4(16) 2_755 . . . ?
O4 W1 O4 W2B -50.7(14) 4_665 . . . ?
O4 W1 O4 W2B 103.2(12) 3_645 . . . ?
O4 W1 O4 W2B 26.2(12) 2_755 . . . ?
O4 W2B O8 Cd2 -149.1(9) . . . 4_665 ?
O5A W2A O4 W1 -159(2) . . . . ?
O5B W2B O4 W1 154(2) . . . . ?
O5B W2B O8 Cd2 107.0(15) . . . 4_665 ?
O6A W2A O4 W1 29(5) . . . . ?
O8 W2A O4 W1 -47.1(18) 3_645 . . . ?
O8 W2B O4 W1 48.4(15) . . . . ?
O6B W2B O4 W1 -30(4) 4_665 . . . ?
O6B W2B O8 Cd2 9.4(17) 4_665 . . 4_665 ?
O9 W2A O4 W1 40.0(18) . . . . ?
O9 W2B O4 W1 -31.9(15) . . . . ?
O9 W2B O8 Cd2 -53.8(9) . . . 4_665 ?
O9 P1 O9 W2A 65.0(14) 3_645 . . 10_557 ?
O9 P1 O9 W2A 115.0(14) 11_667 . . . ?
O9 P1 O9 W2A -115.0(14) 11_667 . . 10_557 ?
O9 P1 O9 W2A -65.0(14) 3_645 . . . ?
O9 P1 O9 W2B 96.8(18) 3_645 . . 10_557 ?
O9 P1 O9 W2B -83.2(18) 11_667 . . 10_557 ?
O9 P1 O9 W2B -96.8(18) 3_645 . . . ?
O9 P1 O9 W2B 83.2(18) 11_667 . . . ?
O9 P1 O9 Cd2 180.0 3_645 . . 4_665 ?
O9 P1 O9 Cd2 0.0 11_667 . . 4_665 ?
O9 P1 O9 O10 75(3) 11_667 . . 4_665 ?
O9 P1 O9 O10 -105(3) 3_645 . . 4_665 ?
O9 P1 O9 O10 -75(3) 11_667 . . 11_667 ?
O9 P1 O9 O10 105(3) 3_645 . . 11_667 ?
O9 P1 O10 W1 -148(6) 3_645 . . . ?
O9 P1 O10 W1 -65(5) 9_757 . . . ?
O9 P1 O10 W1 32(6) 11_667 . . . ?
O9 P1 O10 W1 115(5) . . . . ?
O9 P1 O10 W2B 76(3) 9_757 . . 3_645 ?
O9 P1 O10 W2B 173(2) 11_667 . . 3_645 ?
O9 P1 O10 W2B -7(2) 3_645 . . 3_645 ?
O9 P1 O10 W2B -104(3) . . . 3_645 ?
O9 P1 O10 O9 83.4(11) 9_757 . . 3_645 ?
O9 P1 O10 O9 -96.6(11) . . . 3_645 ?
O9 P1 O10 O9 180.00(3) 11_667 . . 3_645 ?
O9 P1 O10 O10 -114(5) 9_757 . . 4_665 ?
O9 P1 O10 O10 -65(5) 9_757 . . 2_755 ?
O9 P1 O10 O10 -148(6) 3_645 . . 2_755 ?
O9 P1 O10 O10 66(5) . . . 4_665 ?
O9 P1 O10 O10 163(6) 3_645 . . 4_665 ?
O9 P1 O10 O10 -17(6) 11_667 . . 4_665 ?
O9 P1 O10 O10 81(6) 11_667 . . 3_645 ?
O9 P1 O10 O10 115(5) . . . 2_755 ?
O9 P1 O10 O10 -99(6) 3_645 . . 3_645 ?
O9 P1 O10 O10 32(6) 11_667 . . 2_755 ?
O9 P1 O10 O10 -16(5) 9_757 . . 3_645 ?
O9 P1 O10 O10 164(5) . . . 3_645 ?
O10 W1 O4 W2A -38(2) 4_665 . . . ?
O10 W1 O4 W2A -12.5(18) . . . . ?
O10 W1 O4 W2A -41.2(19) 2_755 . . . ?
O10 W1 O4 W2A -18(2) 3_645 . . . ?
O10 W1 O4 W2B 35.4(18) 3_645 . . . ?
O10 W1 O4 W2B 15.9(18) 4_665 . . . ?
O10 W1 O4 W2B 41.1(16) . . . . ?
O10 W1 O4 W2B 12.4(17) 2_755 . . . ?
O10 W2B O4 W1 -15.6(18) 4_665 . . . ?
O10 W2B O8 Cd2 -90.3(13) 4_665 . . 4_665 ?
O10 P1 O9 W2A -52(2) 9_757 . . 10_557 ?
O10 P1 O9 W2A 10(3) 3_645 . . . ?
O10 P1 O9 W2A -170(3) 11_667 . . . ?
O10 P1 O9 W2A 170(3) 4_665 . . 10_557 ?
O10 P1 O9 W2A 179(2) 9_757 . . . ?
O10 P1 O9 W2A -128(2) 10_557 . . . ?
O10 P1 O9 W2A 1(2) 10_557 . . 10_557 ?
O10 P1 O9 W2A 52(2) 2_755 . . . ?
O10 P1 O9 W2A -10(3) 12_647 . . 10_557 ?
O10 P1 O9 W2A 140(3) 3_645 . . 10_557 ?
O10 P1 O9 W2A 128(2) . . . 10_557 ?
O10 P1 O9 W2A 40(3) 4_665 . . . ?
O10 P1 O9 W2A -40(3) 11_667 . . 10_557 ?
O10 P1 O9 W2A -1(2) . . . . ?
O10 P1 O9 W2A -140(3) 12_647 . . . ?
O10 P1 O9 W2A -179(2) 2_755 . . 10_557 ?
O10 P1 O9 W2B 158(3) 11_667 . . . ?
O10 P1 O9 W2B -158(3) 4_665 . . 10_557 ?
O10 P1 O9 W2B 8(3) 4_665 . . . ?
O10 P1 O9 W2B 147(2) 9_757 . . . ?
O10 P1 O9 W2B 20(3) 2_755 . . . ?
O10 P1 O9 W2B -8(3) 11_667 . . 10_557 ?
O10 P1 O9 W2B 22(3) 12_647 . . 10_557 ?
O10 P1 O9 W2B 172(3) 3_645 . . 10_557 ?
O10 P1 O9 W2B 160(3) . . . 10_557 ?
O10 P1 O9 W2B -20(3) 9_757 . . 10_557 ?
O10 P1 O9 W2B -172(3) 12_647 . . . ?
O10 P1 O9 W2B 33(2) 10_557 . . 10_557 ?
O10 P1 O9 W2B -33(2) . . . . ?
O10 P1 O9 W2B -160(3) 10_557 . . . ?
O10 P1 O9 W2B -147(2) 2_755 . . 10_557 ?
O10 P1 O9 W2B -22(3) 3_645 . . . ?
O10 P1 O9 Cd2 75(3) 11_667 . . 4_665 ?
O10 P1 O9 Cd2 -63.5(17) 2_755 . . 4_665 ?
O10 P1 O9 Cd2 -116.5(17) . . . 4_665 ?
O10 P1 O9 Cd2 -105(3) 3_645 . . 4_665 ?
O10 P1 O9 Cd2 105(3) 12_647 . . 4_665 ?
O10 P1 O9 Cd2 63.5(17) 9_757 . . 4_665 ?
O10 P1 O9 Cd2 116.5(17) 10_557 . . 4_665 ?
O10 P1 O9 Cd2 -75(3) 4_665 . . 4_665 ?
O10 P1 O9 O10 180.00(4) 12_647 . . 4_665 ?
O10 P1 O9 O10 -169(4) 10_557 . . 4_665 ?
O10 P1 O9 O10 139(3) 9_757 . . 4_665 ?
O10 P1 O9 O10 -41(3) . . . 4_665 ?
O10 P1 O9 O10 -150(5) 4_665 . . 11_667 ?
O10 P1 O9 O10 150(5) 11_667 . . 4_665 ?
O10 P1 O9 O10 11(4) 2_755 . . 4_665 ?
O10 P1 O9 O10 -30(5) 3_645 . . 4_665 ?
O10 P1 O9 O10 30(5) 12_647 . . 11_667 ?
O10 P1 O9 O10 180.00(4) 3_645 . . 11_667 ?
O10 P1 O9 O10 169(4) . . . 11_667 ?
O10 P1 O9 O10 -11(4) 9_757 . . 11_667 ?
O10 P1 O9 O10 41(3) 10_557 . . 11_667 ?
O10 P1 O9 O10 -139(3) 2_755 . . 11_667 ?
O10 P1 O10 W1 49.0(4) 4_665 . . . ?
O10 P1 O10 W1 -0.001(12) 2_755 . . . ?
O10 P1 O10 W1 -131.0(4) 12_647 . . . ?
O10 P1 O10 W1 179.999(12) 10_557 . . . ?
O10 P1 O10 W1 131.0(4) 11_667 . . . ?
O10 P1 O10 W1 -49.0(4) 3_645 . . . ?
O10 P1 O10 W2B -88(8) 11_667 . . 3_645 ?
O10 P1 O10 W2B -170(7) 4_665 . . 3_645 ?
O10 P1 O10 W2B 10(7) 12_647 . . 3_645 ?
O10 P1 O10 W2B 92(8) 3_645 . . 3_645 ?
O10 P1 O10 W2B -39(8) 10_557 . . 3_645 ?
O10 P1 O10 W2B 141(8) 2_755 . . 3_645 ?
O10 P1 O10 O9 17(6) 12_647 . . 3_645 ?
O10 P1 O10 O9 -32(6) 10_557 . . 3_645 ?
O10 P1 O10 O9 99(6) 3_645 . . 3_645 ?
O10 P1 O10 O9 148(6) 2_755 . . 3_645 ?
O10 P1 O10 O9 -81(6) 11_667 . . 3_645 ?
O10 P1 O10 O9 -163(6) 4_665 . . 3_645 ?
O10 P1 O10 O10 -82.1(8) 12_647 . . 3_645 ?
O10 P1 O10 O10 82.1(8) 11_667 . . 4_665 ?
O10 P1 O10 O10 131.0(4) 11_667 . . 2_755 ?
O10 P1 O10 O10 180.000(14) 10_557 . . 2_755 ?
O10 P1 O10 O10 -97.9(8) 3_645 . . 4_665 ?
O10 P1 O10 O10 -131.0(4) 12_647 . . 2_755 ?
O10 P1 O10 O10 180.000(9) 12_647 . . 4_665 ?
O10 P1 O10 O10 49.0(4) 4_665 . . 2_755 ?
O10 P1 O10 O10 180.00(6) 11_667 . . 3_645 ?
O10 P1 O10 O10 -49.0(4) 2_755 . . 4_665 ?
O10 P1 O10 O10 131.0(4) 10_557 . . 4_665 ?
O10 P1 O10 O10 -131.0(4) 10_557 . . 3_645 ?
O10 P1 O10 O10 -49.0(4) 3_645 . . 2_755 ?
O10 P1 O10 O10 49.0(4) 2_755 . . 3_645 ?
O10 P1 O10 O10 97.9(8) 4_665 . . 3_645 ?
Cd1 O1 N1 C5 88.8(15) . . . . ?
Cd1 O1 N1 C1 -86.0(17) . . . . ?
S1 C5 N1 O1 6.4(18) . . . . ?
S1 C5 N1 C1 -178.4(17) . . . . ?
S1 C6A C7 O2 156.4(13) . . . . ?
S1 C6B C7 O2 -161.0(13) . . . . ?
S2 C9 C8 O2 1.4(10) . . . . ?
S2 C9 C8 C13 -175.5(8) . . . . ?
S2 C13 C12 C11 -176.8(8) 15_556 . . . ?
O1 N1 C1 C2 174.6(19) . . . . ?
O2 C8 C13 S2 -0.2(10) . . . 15_556 ?
O2 C8 C13 C12 -176.9(11) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 C1 N1 0.0 . . . . ?
C3 C4 C5 S1 178.3(18) . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C4 C5 N1 O1 -175.2(17) . . . . ?
C4 C5 N1 C1 0.0 . . . . ?
C5 S1 C6A C7 -93.7(14) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C6A S1 C5 C4 19.3(15) . . . . ?
C6A S1 C5 N1 -162.3(9) . . . . ?
C6B S1 C5 C4 -7.4(11) . . . . ?
C6B S1 C5 N1 170.9(12) . . . . ?
C7 O2 C8 C9 -96.9(14) . . . . ?
C7 O2 C8 C13 79.9(15) . . . . ?
C11 C10 C9 S2 175.8(8) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C14 C15 1.4(17) . . . . ?
C10 C11 C14 C16 -119.2(6) . . . . ?
C10 C11 C14 C17 118.0(6) . . . . ?
C10 C9 C8 O2 176.8(11) . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C9 C8 C13 S2 176.7(8) . . . 15_556 ?
C9 C8 C13 C12 0.0 . . . . ?
C8 O2 C7 C6A 118.6(16) . . . . ?
C8 O2 C7 C6B -174.5(13) . . . . ?
C8 C13 C12 C11 0.0 . . . . ?
C13 S2 C9 C10 128.5(11) 16_546 . . . ?
C13 S2 C9 C8 -55.9(7) 16_546 . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C12 C11 C14 C15 -177.8(15) . . . . ?
C12 C11 C14 C16 61.6(6) . . . . ?
C12 C11 C14 C17 -61.2(6) . . . . ?
C14 C11 C10 C9 -179.2(9) . . . . ?
C14 C11 C12 C13 179.2(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.228 148.9 20.2 '1.5 water'
2 0.000 0.000 0.772 148.9 32.0 '1.5 water'
3 -0.458 -0.090 0.500 568.4 74.1 '1 ethanol'
4 0.335 0.098 0.000 568.4 74.1 '1 ethanol'
5 0.000 0.500 0.185 17.1 4.0 ?
6 0.000 0.500 0.315 17.1 4.0 ?
7 0.000 0.500 0.685 17.1 4.0 ?
8 0.000 0.500 0.815 17.1 4.0 ?
9 0.500 0.500 0.272 148.9 32.0 '1.5 water'
10 0.500 0.500 0.728 148.9 20.2 '1.5 water'
11 0.500 0.000 0.185 17.1 4.0 ?
12 0.500 0.000 0.315 17.1 4.0 ?
13 0.500 0.000 0.685 17.1 4.0 ?
14 0.500 0.000 0.815 17.1 4.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
