# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_complex-1
_database_code_depnum_ccdc_archive 'CCDC 2133019'
_audit_update_record             
;
2022-03-07 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;

# start Validation Reply Form 
_vrf_PLAT420_complex-1           
;
PROBLEM: D-H Bond Without Acceptor  O5       --H55      .     Please Check
RESPONSE: There is no other potential acceptor for the H55 present.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H68 Cu Mo5 N4 O22 S6, 1H2O, 1H3O'
_chemical_formula_sum            'C56 H73 Cu Mo5 N4 O24 S6'
_chemical_formula_weight         1921.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   41.902(4)
_cell_length_b                   12.7850(8)
_cell_length_c                   15.3738(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8236.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5680
_cell_measurement_theta_min      2.7720
_cell_measurement_theta_max      24.8640

_exptl_crystal_description       block
_exptl_crystal_colour            bule
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             3856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.210
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_reflns_number            33943
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.160
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7826
_reflns_number_gt                5725
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+185.8524P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7826
_refine_ls_number_parameters     471
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.1523
_refine_ls_R_factor_gt           0.1218
_refine_ls_wR_factor_ref         0.2830
_refine_ls_wR_factor_gt          0.2637
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1979(2) 0.6510(9) 0.6875(6) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.1833(3) 0.7484(9) 0.6983(7) 0.033(2) Uani 1 1 d . . . . .
C3 C 0.1521(3) 0.753407 0.7299(7) 0.041(3) Uani 1 1 d . . . . .
H3 H 0.142831 0.818574 0.739271 0.050 Uiso 1 1 calc R U . . .
C4 C 0.1346(3) 0.664734 0.7475(8) 0.042(3) Uani 1 1 d . . . . .
C5 C 0.1485(3) 0.569427 0.7274(7) 0.041(3) Uani 1 1 d . . . . .
H5 H 0.136494 0.508833 0.734659 0.050 Uiso 1 1 calc R U . . .
C6 C 0.1800(3) 0.560356 0.6964(7) 0.037(3) Uani 1 1 d . . . . .
C7 C 0.1009(3) 0.671400 0.7866(9) 0.057(4) Uani 1 1 d . U . . .
C8 C 0.0881(4) 0.779387 0.7914(15) 0.108(8) Uani 1 1 d . . . . .
H8A H 0.102503 0.822468 0.824271 0.162 Uiso 1 1 calc R U . . .
H8B H 0.085914 0.807206 0.733758 0.162 Uiso 1 1 calc R U . . .
H8C H 0.067636 0.778390 0.819443 0.162 Uiso 1 1 calc R U . . .
C9 C 0.1034(4) 0.626(2) 0.879209 0.122(8) Uani 1 1 d . U . . .
H9A H 0.111692 0.555970 0.876320 0.183 Uiso 1 1 calc R U . . .
H9B H 0.117461 0.668599 0.913441 0.183 Uiso 1 1 calc R U . . .
H9C H 0.082639 0.624779 0.905533 0.183 Uiso 1 1 calc R U . . .
C10 C 0.0773(4) 0.6076(19) 0.734385 0.144(12) Uani 1 1 d . . . . .
H10A H 0.084805 0.536858 0.729800 0.216 Uiso 1 1 calc R U . . .
H10B H 0.056942 0.608324 0.762944 0.216 Uiso 1 1 calc R U . . .
H10C H 0.075220 0.637140 0.677259 0.216 Uiso 1 1 calc R U . . .
C11 C 0.2516(3) 0.607944 0.7315(11) 0.071(4) Uani 1 1 d . U . . .
H11A H 0.240925 0.555613 0.766730 0.086 Uiso 1 1 calc R U . . .
H11B H 0.270319 0.576107 0.705474 0.086 Uiso 1 1 calc R U . . .
C12 C 0.2608(4) 0.692966 0.7838(12) 0.073(5) Uani 1 1 d . . . . .
H12A H 0.241934 0.726824 0.807372 0.088 Uiso 1 1 calc R U . . .
H12B H 0.272261 0.743718 0.748946 0.088 Uiso 1 1 calc R U . . .
C13 C 0.3228(3) 0.628119 0.8233(8) 0.047(3) Uani 1 1 d . . . . .
C14 C 0.3542(4) 0.6197(19) 0.7038(10) 0.102(8) Uani 1 1 d . . . . .
H14 H 0.356510 0.624433 0.643731 0.122 Uiso 1 1 calc R U . . .
C15 C 0.3799(4) 0.594(2) 0.7522(12) 0.124(10) Uani 1 1 d . . . . .
H15 H 0.399660 0.582670 0.726369 0.149 Uiso 1 1 calc R U . . .
C16 C 0.3761(4) 0.586(2) 0.8404(11) 0.113(9) Uani 1 1 d . . . . .
H16 H 0.393593 0.569418 0.874982 0.135 Uiso 1 1 calc R U . . .
C17 C 0.1985(3) 0.448892 0.500000 0.031(3) Uani 1 2 d S T P . .
C18 C 0.2146(3) 0.4362(8) 0.5774(7) 0.031(2) Uani 1 1 d . . . . .
C19 C 0.2472(3) 0.4154(9) 0.5767(7) 0.038(3) Uani 1 1 d . . . . .
H19 H 0.257838 0.409108 0.629585 0.045 Uiso 1 1 calc R U . . .
C20 C 0.2646(4) 0.403502 0.500000 0.033(3) Uani 1 2 d S T P . .
C21 C 0.2995(5) 0.384(2) 0.500000 0.068(6) Uani 1 2 d S TU P . .
C22 C 0.3042(7) 0.268(3) 0.500000 0.128(9) Uani 1 2 d S TU P . .
H22A H 0.294428 0.238215 0.449055 0.192 Uiso 0.5 1 calc R U P . .
H22B H 0.326580 0.252003 0.499919 0.192 Uiso 1 2 calc R U P . .
H22C H 0.294479 0.238237 0.551026 0.192 Uiso 0.5 1 calc R U P . .
C23 C 0.3158(5) 0.404(3) 0.579391 0.164(11) Uani 1 1 d . U . . .
H23A H 0.302016 0.386869 0.627366 0.246 Uiso 1 1 calc R U . . .
H23B H 0.334652 0.361370 0.582240 0.246 Uiso 1 1 calc R U . . .
H23C H 0.321563 0.476239 0.582240 0.246 Uiso 1 1 calc R U . . .
C24 C 0.1442(5) 0.389(2) 0.500000 0.092(5) Uani 1 2 d DS TU P . .
H24A H 0.149972 0.347744 0.550294 0.110 Uiso 0.5 1 calc R U P . .
H24B H 0.149972 0.347744 0.449706 0.110 Uiso 0.5 1 calc R U P . .
C25 C 0.1080(6) 0.390(3) 0.500000 0.123(6) Uani 1 2 d DS TU P . .
C26 C 0.2052(4) 0.856994 0.500000 0.040(4) Uani 1 2 d S T P . .
C27 C 0.2221(3) 0.8579(9) 0.5769(7) 0.036(3) Uani 1 1 d . . . . .
C28 C 0.2549(3) 0.8681(8) 0.5775(7) 0.036(3) Uani 1 1 d . . . . .
H28 H 0.265469 0.872373 0.630661 0.043 Uiso 1 1 calc R U . . .
C29 C 0.2731(4) 0.872148 0.500000 0.037(4) Uani 1 2 d S T P . .
C30 C 0.3089(5) 0.876535 0.500000 0.061(5) Uani 1 2 d S TU P . .
C31 C 0.3222(4) 0.919(2) 0.580976 0.159(12) Uani 1 1 d . U . . .
H31A H 0.311876 0.886006 0.629731 0.238 Uiso 1 1 calc R U . . .
H31B H 0.344657 0.904733 0.583117 0.238 Uiso 1 1 calc R U . . .
H31C H 0.318623 0.992795 0.583113 0.238 Uiso 1 1 calc R U . . .
C32 C 0.3217(7) 0.762(2) 0.500000 0.111(8) Uani 1 2 d S TU P . .
H32A H 0.314338 0.726487 0.448810 0.167 Uiso 0.5 1 calc R U P . .
H32B H 0.344630 0.762932 0.500413 0.167 Uiso 1 2 calc R U P . .
H32C H 0.314092 0.726191 0.550778 0.167 Uiso 0.5 1 calc R U P . .
C33 C 0.1551(5) 0.759027 0.500000 0.081(6) Uani 1 2 d DS TU P . .
H33A H 0.160681 0.718514 0.551098 0.097 Uiso 0.5 1 calc R U P . .
H33B H 0.160681 0.718514 0.448902 0.097 Uiso 0.5 1 calc R U P . .
C34 C 0.1192(5) 0.781(2) 0.500000 0.098(6) Uani 1 2 d DS TU P . .
N1 N 0.3261(3) 0.6381(11) 0.7383(7) 0.064(3) Uani 1 1 d . . . . .
N2 N 0.3476(3) 0.6009(11) 0.8778(7) 0.067(4) Uani 1 1 d . . . . .
O1 O 0.22954(17) 0.6462(6) 0.6617(5) 0.0379(18) Uani 1 1 d . U . . .
O2 O 0.1661(3) 0.4728(12) 0.500000 0.060(3) Uani 1 2 d S TU P . .
O3 O 0.1727(3) 0.8569(12) 0.500000 0.062(4) Uani 1 2 d S T P . .
O4 O 0.0884(9) 0.301(3) 0.500000 0.118(9) Uani 0.6 2 d DS TU P . .
H4 H 0.072869 0.310930 0.468801 0.177 Uiso 0.25 1 calc R U P . .
O4' O 0.0904(13) 0.489(4) 0.500000 0.105(15) Uani 0.4 2 d DS TU P . .
O5 O 0.102(3) 0.859(8) 0.458(9) 0.092(9) Uani 0.1 1 d D U P . .
O5' O 0.1072(4) 0.8917(12) 0.4637(11) 0.022(4) Uani 0.4 1 d . U P . .
O6 O 0.3955(3) 0.4088(12) 0.500000 0.073(5) Uani 1 2 d S T P . .
O7 O 0.4030(3) 0.6192(12) 0.500000 0.073(4) Uani 1 2 d S T P . .
O8 O 0.4028(4) 0.8368(15) 0.500000 0.105(6) Uani 1 2 d S TU P . .
O9 O 0.4370(2) 0.7249(10) 0.6268(9) 0.091(4) Uani 1 1 d . . . . .
O10 O 0.4647(3) 0.6238(13) 0.7569(8) 0.118(5) Uani 1 1 d . U . . .
O11 O 0.5008(2) 0.7067(8) 0.6207(7) 0.074(3) Uani 1 1 d . . . . .
O12 O 0.500000 0.500000 0.6455(8) 0.056(3) Uani 1 2 d S T P . .
O13 O 0.4362(2) 0.5121(8) 0.6193(6) 0.061(3) Uani 1 1 d . . . . .
O14 O 0.4672(2) 0.6208(9) 0.500000 0.044(3) Uani 1 2 d S T P . .
O15 O 0.4606(3) 0.3792(8) 0.500000 0.042(3) Uani 1 2 d S T P . .
O16 O 0.4661(4) 0.1672(12) 0.500000 0.112(8) Uani 1 2 d S T P . .
O17 O 0.5312(4) 0.1727(12) 0.500000 0.103(7) Uani 1 2 d S T P . .
S1 S 0.19483(8) 0.4332(2) 0.6803(2) 0.0415(7) Uani 1 1 d . . . . .
S2 S 0.20300(8) 0.8683(2) 0.6814(2) 0.0455(8) Uani 1 1 d . . . . .
S3 S 0.28690(8) 0.6465(3) 0.8753(2) 0.0467(8) Uani 1 1 d . . . . .
Cu1 Cu 0.34359(6) 0.5859(3) 1.000000 0.0666(8) Uani 1 2 d S T P . .
Mo1 Mo 0.42873(3) 0.48249(13) 0.500000 0.0468(4) Uani 1 2 d S T P . .
Mo2 Mo 0.42709(5) 0.73606(18) 0.500000 0.1074(12) Uani 1 2 d S T P . .
Mo3 Mo 0.46984(3) 0.60681(12) 0.64953(9) 0.0666(4) Uani 1 1 d . . . . .
Mo4 Mo 0.49032(4) 0.27185(13) 0.500000 0.0623(6) Uani 1 2 d S T P . .
H4' H 0.073(5) 0.44(2) 0.48(3) 0.050 Uiso 0.25 1 d D U P . .
H55 H 0.083(4) 0.925(14) 0.500000 0.050 Uiso 1 2 d S U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.385(12) . ?
C1 C6 1.388(12) . ?
C1 C2 1.397(15) . ?
C2 C3 1.397(16) . ?
C2 S2 1.762(11) . ?
C3 C4 1.377(9) . ?
C4 C5 1.386(7) . ?
C4 C7 1.535(16) . ?
C5 C6 1.407(16) . ?
C6 S1 1.759(5) . ?
C7 C8 1.483(7) . ?
C7 C10 1.512(19) . ?
C7 C9 1.541(16) . ?
C11 C12 1.406(15) . ?
C11 O1 1.499(16) . ?
C12 S3 1.879(16) . ?
C13 N1 1.321(16) . ?
C13 N2 1.378(16) . ?
C13 S3 1.719(12) . ?
C14 N1 1.312(19) . ?
C14 C15 1.35(2) . ?
C15 C16 1.37(2) . ?
C16 N2 1.340(19) . ?
C17 C18 1.378(13) . ?
C17 C18 1.378(13) 6_556 ?
C17 O2 1.392(18) . ?
C18 C19 1.391(15) . ?
C18 S1 1.787(11) . ?
C19 C20 1.394(14) . ?
C20 C21 1.49(2) . ?
C21 C23 1.420(16) . ?
C21 C23 1.420(16) 6_556 ?
C21 C22 1.50(4) . ?
C24 O2 1.41(3) . ?
C24 C25 1.515(18) . ?
C25 O4 1.408(10) . ?
C25 O4' 1.47(6) . ?
C26 O3 1.36(2) . ?
C26 C27 1.377(14) 6_556 ?
C26 C27 1.377(14) . ?
C27 C28 1.383(15) . ?
C27 S2 1.800(11) . ?
C28 C29 1.414(14) . ?
C29 C30 1.50(2) . ?
C30 C31 1.466(14) . ?
C30 C31 1.466(14) 6_556 ?
C30 C32 1.56(3) . ?
C33 O3 1.452(17) . ?
C33 C34 1.527(18) . ?
C34 O5 1.398(10) 6_556 ?
C34 O5 1.398(10) . ?
C34 O5' 1.60(3) . ?
C34 O5' 1.60(3) 6_556 ?
N2 Cu1 1.896(11) . ?
O5 O5 1.3(3) 6_556 ?
O5 O5' 1.30(13) 6_556 ?
O5' O5' 1.12(3) 6_556 ?
O6 Mo1 1.680(13) . ?
O7 Mo2 1.804(15) . ?
O7 Mo1 2.055(13) . ?
O8 Mo2 1.643(17) . ?
O9 Mo2 1.998(14) . ?
O9 Mo3 2.072(11) . ?
O10 Mo3 1.679(12) . ?
O11 Mo3 1.875(11) . ?
O11 Mo4 1.912(12) 5_666 ?
O12 Mo3 1.8617(14) . ?
O12 Mo3 1.8618(14) 2_665 ?
O13 Mo1 1.899(10) . ?
O13 Mo3 1.914(10) . ?
O14 Mo2 2.236(11) . ?
O14 Mo4 2.247(11) 5_666 ?
O14 Mo3 2.3084(17) . ?
O14 Mo3 2.3085(17) 6_556 ?
O14 Mo1 2.394(11) . ?
O15 Mo4 1.853(10) . ?
O15 Mo1 1.879(10) . ?
O16 Mo4 1.680(15) . ?
O17 Mo2 2.100(18) 5_666 ?
O17 Mo4 2.131(13) . ?

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
O1 C1 C6 120.6(9) . . ?
O1 C1 C2 119.6(10) . . ?
C6 C1 C2 119.7(9) . . ?
C1 C2 C3 119.5(9) . . ?
C1 C2 S2 123.6(8) . . ?
C3 C2 S2 116.8(7) . . ?
C4 C3 C2 121.9(7) . . ?
C3 C4 C5 117.1(9) . . ?
C3 C4 C7 121.4(5) . . ?
C5 C4 C7 121.5(6) . . ?
C4 C5 C6 122.9(6) . . ?
C1 C6 C5 118.2(6) . . ?
C1 C6 S1 124.5(8) . . ?
C5 C6 S1 117.1(4) . . ?
C8 C7 C10 107.0(15) . . ?
C8 C7 C4 113.8(7) . . ?
C10 C7 C4 111.3(10) . . ?
C8 C7 C9 109.2(15) . . ?
C10 C7 C9 109.3(11) . . ?
C4 C7 C9 106.2(11) . . ?
C12 C11 O1 109.0(7) . . ?
C11 C12 S3 110.1(6) . . ?
N1 C13 N2 123.0(12) . . ?
N1 C13 S3 122.7(10) . . ?
N2 C13 S3 114.2(9) . . ?
N1 C14 C15 122.4(15) . . ?
C14 C15 C16 118.2(16) . . ?
N2 C16 C15 121.1(16) . . ?
C18 C17 C18 119.4(13) . 6_556 ?
C18 C17 O2 120.3(7) . . ?
C18 C17 O2 120.3(7) 6_556 . ?
C17 C18 C19 119.9(10) . . ?
C17 C18 S1 122.6(9) . . ?
C19 C18 S1 117.2(8) . . ?
C18 C19 C20 122.6(11) . . ?
C19 C20 C19 115.6(14) . 6_556 ?
C19 C20 C21 122.2(7) . . ?
C19 C20 C21 122.2(7) 6_556 . ?
C23 C21 C23 119(2) . 6_556 ?
C23 C21 C20 116.2(11) . . ?
C23 C21 C20 116.2(11) 6_556 . ?
C23 C21 C22 96.6(17) . . ?
C23 C21 C22 96.6(17) 6_556 . ?
C20 C21 C22 107(2) . . ?
O2 C24 C25 130(2) . . ?
O4 C25 O4' 114(3) . . ?
O4 C25 C24 125(3) . . ?
O4' C25 C24 121(3) . . ?
O3 C26 C27 120.9(8) . 6_556 ?
O3 C26 C27 120.9(8) . . ?
C27 C26 C27 118.2(15) 6_556 . ?
C26 C27 C28 121.2(11) . . ?
C26 C27 S2 122.6(9) . . ?
C28 C27 S2 115.4(9) . . ?
C27 C28 C29 122.1(11) . . ?
C28 C29 C28 114.9(15) 6_556 . ?
C28 C29 C30 122.6(7) 6_556 . ?
C28 C29 C30 122.6(7) . . ?
C31 C30 C31 116.3(17) . 6_556 ?
C31 C30 C29 113.1(10) . . ?
C31 C30 C29 113.1(10) 6_556 . ?
C31 C30 C32 102.4(15) . . ?
C31 C30 C32 102.4(15) 6_556 . ?
C29 C30 C32 108.0(14) . . ?
O3 C33 C34 110.0(13) . . ?
O5 C34 O5 55(10) 6_556 . ?
O5 C34 C33 130(6) 6_556 . ?
O5 C34 C33 130(6) . . ?
O5 C34 O5' 51(6) 6_556 . ?
O5 C34 O5' 17(6) . . ?
C33 C34 O5' 118.1(17) . . ?
O5 C34 O5' 17(6) 6_556 6_556 ?
O5 C34 O5' 51(6) . 6_556 ?
C33 C34 O5' 118.1(17) . 6_556 ?
O5' C34 O5' 40.7(14) . 6_556 ?
C14 N1 C13 118.6(13) . . ?
C16 N2 C13 116.6(12) . . ?
C16 N2 Cu1 119.2(10) . . ?
C13 N2 Cu1 124.2(9) . . ?
C1 O1 C11 113.6(9) . . ?
C17 O2 C24 118.1(15) . . ?
C26 O3 C33 120.6(12) . . ?
O5 O5 O5' 22(5) 6_556 6_556 ?
O5 O5 C34 62(6) 6_556 . ?
O5' O5 C34 73(4) 6_556 . ?
O5' O5' O5 22(5) 6_556 6_556 ?
O5' O5' C34 69.7(7) 6_556 . ?
O5 O5' C34 56(2) 6_556 . ?
Mo2 O7 Mo1 114.2(6) . . ?
Mo2 O9 Mo3 110.8(5) . . ?
Mo3 O11 Mo4 117.5(5) . 5_666 ?
Mo3 O12 Mo3 176.2(7) . 2_665 ?
Mo1 O13 Mo3 118.9(5) . . ?
Mo2 O14 Mo4 101.1(5) . 5_666 ?
Mo2 O14 Mo3 95.0(3) . . ?
Mo4 O14 Mo3 90.6(3) 5_666 . ?
Mo2 O14 Mo3 95.0(3) . 6_556 ?
Mo4 O14 Mo3 90.6(3) 5_666 6_556 ?
Mo3 O14 Mo3 169.6(5) . 6_556 ?
Mo2 O14 Mo1 88.9(4) . . ?
Mo4 O14 Mo1 170.0(5) 5_666 . ?
Mo3 O14 Mo1 88.5(3) . . ?
Mo3 O14 Mo1 88.5(3) 6_556 . ?
Mo4 O15 Mo1 176.8(7) . . ?
Mo2 O17 Mo4 109.8(7) 5_666 . ?
C6 S1 C18 105.6(5) . . ?
C2 S2 C27 106.0(5) . . ?
C13 S3 C12 101.8(7) . . ?
N2 Cu1 N2 164.6(9) . 6_557 ?
O6 Mo1 O15 101.3(6) . . ?
O6 Mo1 O13 104.4(3) . . ?
O15 Mo1 O13 91.3(3) . . ?
O6 Mo1 O13 104.4(3) . 6_556 ?
O15 Mo1 O13 91.3(3) . 6_556 ?
O13 Mo1 O13 149.9(6) . 6_556 ?
O6 Mo1 O7 92.4(6) . . ?
O15 Mo1 O7 166.3(5) . . ?
O13 Mo1 O7 85.3(3) . . ?
O13 Mo1 O7 85.3(3) 6_556 . ?
O6 Mo1 O14 166.5(6) . . ?
O15 Mo1 O14 92.3(4) . . ?
O13 Mo1 O14 75.0(3) . . ?
O13 Mo1 O14 75.0(3) 6_556 . ?
O7 Mo1 O14 74.1(5) . . ?
O8 Mo2 O7 107.5(8) . . ?
O8 Mo2 O9 100.7(3) . . ?
O7 Mo2 O9 93.3(4) . . ?
O8 Mo2 O9 100.7(3) . 6_556 ?
O7 Mo2 O9 93.3(4) . 6_556 ?
O9 Mo2 O9 154.6(6) . 6_556 ?
O8 Mo2 O17 94.6(8) . 5_666 ?
O7 Mo2 O17 157.8(5) . 5_666 ?
O9 Mo2 O17 82.3(4) . 5_666 ?
O9 Mo2 O17 82.3(4) 6_556 5_666 ?
O8 Mo2 O14 169.6(7) . . ?
O7 Mo2 O14 82.9(5) . . ?
O9 Mo2 O14 78.3(3) . . ?
O9 Mo2 O14 78.2(3) 6_556 . ?
O17 Mo2 O14 74.9(5) 5_666 . ?
O10 Mo3 O12 102.3(7) . . ?
O10 Mo3 O11 103.4(6) . . ?
O12 Mo3 O11 91.2(3) . . ?
O10 Mo3 O13 103.1(6) . . ?
O12 Mo3 O13 91.6(3) . . ?
O11 Mo3 O13 152.0(5) . . ?
O10 Mo3 O9 89.3(7) . . ?
O12 Mo3 O9 168.4(5) . . ?
O11 Mo3 O9 85.6(5) . . ?
O13 Mo3 O9 86.1(5) . . ?
O10 Mo3 O14 164.4(6) . . ?
O12 Mo3 O14 93.2(4) . . ?
O11 Mo3 O14 75.2(4) . . ?
O13 Mo3 O14 76.8(4) . . ?
O9 Mo3 O14 75.2(5) . . ?
O16 Mo4 O15 100.6(6) . . ?
O16 Mo4 O11 103.4(3) . 2_665 ?
O15 Mo4 O11 91.4(3) . 2_665 ?
O16 Mo4 O11 103.4(3) . 5_666 ?
O15 Mo4 O11 91.4(3) . 5_666 ?
O11 Mo4 O11 152.1(6) 2_665 5_666 ?
O16 Mo4 O17 90.7(7) . . ?
O15 Mo4 O17 168.7(6) . . ?
O11 Mo4 O17 86.0(3) 2_665 . ?
O11 Mo4 O17 86.0(3) 5_666 . ?
O16 Mo4 O14 164.9(6) . 5_666 ?
O15 Mo4 O14 94.5(5) . 5_666 ?
O11 Mo4 O14 76.1(3) 2_665 5_666 ?
O11 Mo4 O14 76.1(3) 5_666 5_666 ?
O17 Mo4 O14 74.1(5) . 5_666 ?

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
C11 H11A S1 0.97 2.82 3.358(11) 115.8 . yes
C11 H11B N1 0.97 2.52 3.148(18) 122.4 . yes
C12 H12B S1 0.97 2.99 3.633(9) 124.7 3_556 yes
C15 H15 O13 0.93 2.42 3.29(2) 155.8 . yes
C16 H16 O5 0.93 2.98 3.54(11) 120.0 8_656 yes
C11 H11A S1 0.97 2.82 3.358(11) 115.8 . yes
C11 H11B N1 0.97 2.52 3.148(18) 122.4 . yes
C12 H12B S1 0.97 2.99 3.633(9) 124.7 3_556 yes
C15 H15 O13 0.93 2.42 3.29(2) 155.8 . yes
C16 H16 O5 0.93 2.98 3.54(11) 120.0 8_656 yes

_refine_diff_density_max         1.747
_refine_diff_density_min         -2.303
_refine_diff_density_rms         0.178


####################################################################### 
# 
# 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_complex-2
_database_code_depnum_ccdc_archive 'CCDC 2133020'
_audit_update_record             
;
2022-03-07 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;

# start Validation Reply Form 
_vrf_PLAT420_complex-2           
;
PROBLEM: D-H Bond Without Acceptor  O4    --H44/O5    --H55      .     Please Check
RESPONSE: There is no other potential acceptor for the H present.
;
_vrf_PLAT976_complex-2           
;
PROBLEM: Check Calcd Resid. Dens. 0.95A From O13 -2.03 eA-3
RESPONSE: This residual hole was due to the poor intensity data. 
The data have been collected many times, and the data we used are
 the best one.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H68.50 Cu N4 O26 P0.50 S6 W6, 1EtOH, 1H2O'
_chemical_formula_sum            'C58 H76.50 Cu N4 O28 P0.50 S6 W6'
_chemical_formula_weight         2652.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   40.8437(11)
_cell_length_b                   12.7317(7)
_cell_length_c                   15.4261(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8021.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9210
_cell_measurement_theta_min      2.5290
_cell_measurement_theta_max      28.6580

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.196
_exptl_crystal_F_000             5012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    9.069
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.16030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_reflns_number            30627
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.133
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7350
_reflns_number_gt                5790
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+612.2333P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7350
_refine_ls_number_parameters     459
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.1138
_refine_ls_wR_factor_ref         0.2414
_refine_ls_wR_factor_gt          0.2321
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8677(4) 0.459743 0.247396 0.038(5) Uani 1 1 d . . . . .
C2 C 0.8553(5) 0.356942 0.268991 0.050(6) Uani 1 1 d . . . . .
H2 H 0.868361 0.297988 0.260518 0.060 Uiso 1 1 calc R U . . .
C3 C 0.8247(5) 0.346120 0.301645 0.037(5) Uani 1 1 d . . . . .
C4 C 0.8038(5) 0.431993 0.309854 0.033(4) Uani 1 1 d . . . . .
C5 C 0.8173(4) 0.531102 0.299644 0.029(4) Uani 1 1 d . . . . .
C6 C 0.8490(4) 0.543489 0.266582 0.036(4) Uani 1 1 d . . . . .
H6 H 0.857325 0.610699 0.257789 0.043 Uiso 1 1 calc R U . . .
C7 C 0.9027(6) 0.468630 0.206393 0.064(7) Uani 1 1 d . . . . .
C8 C 0.9128(7) 0.585670 0.198215 0.129(17) Uani 1 1 d . . . . .
H8A H 0.903833 0.614312 0.145733 0.193 Uiso 1 1 calc R U . . .
H8B H 0.936206 0.591022 0.196831 0.193 Uiso 1 1 calc R U . . .
H8C H 0.904468 0.624142 0.247019 0.193 Uiso 1 1 calc R U . . .
C9 C 0.9266(7) 0.422400 0.254827 0.115(15) Uani 1 1 d . . . . .
H9A H 0.929981 0.462249 0.306898 0.173 Uiso 1 1 calc R U . . .
H9B H 0.946596 0.420146 0.222133 0.173 Uiso 1 1 calc R U . . .
H9C H 0.920071 0.352216 0.269589 0.173 Uiso 1 1 calc R U . . .
C10 C 0.9012(7) 0.425031 0.119493 0.104(13) Uani 1 1 d . . . . .
H10A H 0.883021 0.455415 0.088933 0.156 Uiso 1 1 calc R U . . .
H10B H 0.898340 0.350294 0.122919 0.156 Uiso 1 1 calc R U . . .
H10C H 0.921123 0.440564 0.089184 0.156 Uiso 1 1 calc R U . . .
C11 C 0.7499(5) 0.381488 0.269704 0.052(6) Uani 1 1 d . . . . .
H11A H 0.761255 0.330513 0.233869 0.063 Uiso 1 1 calc R U . . .
H11B H 0.731098 0.347642 0.295944 0.063 Uiso 1 1 calc R U . . .
C12 C 0.7396(6) 0.471391 0.217484 0.072(8) Uani 1 1 d . . . . .
H12A H 0.758667 0.507331 0.194830 0.086 Uiso 1 1 calc R U . . .
H12B H 0.727524 0.520433 0.253554 0.086 Uiso 1 1 calc R U . . .
C13 C 0.6755(5) 0.407393 0.175467 0.044(5) Uani 1 1 d . . . . .
C14 C 0.6213(6) 0.368402 0.156849 0.078(9) Uani 1 1 d . . . . .
H14 H 0.603206 0.361379 0.120882 0.093 Uiso 1 1 calc R U . . .
C15 C 0.6167(7) 0.368364 0.245625 0.077(9) Uani 1 1 d . . . . .
H15 H 0.597376 0.345033 0.270888 0.093 Uiso 1 1 calc R U . . .
C16 C 0.6430(6) 0.405622 0.295090 0.073(8) Uani 1 1 d . . . . .
H16 H 0.639736 0.422940 0.353022 0.087 Uiso 1 1 calc R U . . .
C17 C 0.7265(7) 0.652063 0.500000 0.056(9) Uani 1 2 d S T P . .
C18 C 0.7432(4) 0.644892 0.424562 0.035(4) Uani 1 1 d . . . . .
H18 H 0.731490 0.644413 0.372883 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7774(5) 0.638167 0.420833 0.041(5) Uani 1 1 d . . . . .
C20 C 0.7947(7) 0.632421 0.500000 0.046(8) Uani 1 2 d S T P A .
C21 C 0.6882(7) 0.658607 0.500000 0.060(9) Uani 1 2 d S TU P . .
C22 C 0.676000 0.546391 0.500000 0.111(14) Uani 1 2 d S TU P . .
H22A H 0.683729 0.511110 0.448949 0.166 Uiso 0.5 1 calc R U P . .
H22B H 0.684026 0.510778 0.550570 0.166 Uiso 0.5 1 calc R U P . .
H22C H 0.652496 0.546096 0.500481 0.166 Uiso 1 2 calc R U P . .
C23 C 0.6760(7) 0.705640 0.576385 0.107(11) Uani 1 1 d . U . . .
H23A H 0.687916 0.679478 0.625529 0.160 Uiso 1 1 calc R U . . .
H23B H 0.653227 0.688961 0.582740 0.160 Uiso 1 1 calc R U . . .
H23C H 0.678640 0.780447 0.572802 0.160 Uiso 1 1 calc R U . . .
C24 C 0.8464(7) 0.541430 0.500000 0.079(14) Uani 1 2 d DS T P A .
H24A H 0.839247 0.502131 0.550446 0.095 Uiso 0.5 1 calc R U P . .
H24B H 0.839247 0.502131 0.449554 0.095 Uiso 0.5 1 calc R U P . .
C25 C 0.8832(8) 0.539145 0.500000 0.094(11) Uani 1 2 d DS TU P . .
C26 C 0.8070(8) 0.232491 0.500000 0.064(10) Uani 1 2 d S T P . .
C27 C 0.7907(5) 0.219584 0.423621 0.039(5) Uani 1 1 d . . . . .
C28 C 0.7574(5) 0.194889 0.422729 0.040(5) Uani 1 1 d . . . . .
H28 H 0.746572 0.186572 0.370073 0.048 Uiso 1 1 calc R U . . .
C29 C 0.7401(7) 0.182652 0.500000 0.044(7) Uani 1 2 d S T P . .
C30 C 0.7032(9) 0.166864 0.500000 0.063(10) Uani 1 2 d S T P . .
C31 C 0.6992(12) 0.050044 0.500000 0.108(17) Uani 1 2 d S TU P . .
H31A H 0.709699 0.021017 0.550196 0.161 Uiso 0.5 1 calc R U P . .
H31B H 0.676274 0.032873 0.501212 0.161 Uiso 1 2 calc R U P . .
H31C H 0.708911 0.021297 0.448593 0.161 Uiso 0.5 1 calc R U P . .
C32 C 0.6866(7) 0.198750 0.423313 0.117(16) Uani 1 1 d . . . . .
H32A H 0.690528 0.148293 0.378226 0.175 Uiso 1 1 calc R U . . .
H32B H 0.694666 0.266207 0.405367 0.175 Uiso 1 1 calc R U . . .
H32C H 0.663570 0.203286 0.434555 0.175 Uiso 1 1 calc R U . . .
C33 C 0.865129 0.177768 0.500000 0.117(11) Uani 1 2 d DS TU P . .
H33A H 0.857934 0.136897 0.450471 0.141 Uiso 0.5 1 calc R U P . .
H33B H 0.857934 0.136897 0.549529 0.141 Uiso 0.5 1 calc R U P . .
C34 C 0.900722 0.147738 0.500000 0.149(13) Uani 1 2 d DS TU P . .
H34A H 0.906818 0.190740 0.450667 0.179 Uiso 0.5 1 calc R U P . .
H34B H 0.906818 0.190740 0.549333 0.179 Uiso 0.5 1 calc R U P . .
N1 N 0.6511(5) 0.3782(16) 0.1207(12) 0.053(5) Uani 1 1 d . . . . .
N2 N 0.6723(5) 0.4164(16) 0.2605(14) 0.055(5) Uani 1 1 d . . . . .
O1 O 0.7721(3) 0.4227(11) 0.3375(8) 0.040(3) Uani 1 1 d . . . . .
O2 O 0.8276(5) 0.643(2) 0.500000 0.060(6) Uani 1 2 d S T P . .
O3 O 0.8404(6) 0.2548(18) 0.500000 0.060(6) Uani 1 2 d S TU P . .
O4 O 0.8976(7) 0.661(3) 0.5279(19) 0.045(9) Uani 0.420(19) 1 d D U P A 1
O4' O 0.913(2) 0.523(9) 0.500000 0.030(19) Uani 0.16(4) 2 d S TU P A 1
H4' H 0.916133 0.461028 0.511240 0.046 Uiso 0.080(19) 1 calc R U P A 1
O5 O 0.9258(9) 0.093(4) 0.500000 0.144(14) Uani 1 2 d S TU P . .
O6 O 0.5139(9) 0.391(4) 0.500000 0.051(9) Uani 0.5 2 d S TU P . .
O7 O 0.5095(5) 0.361(2) 0.2967(18) 0.116(9) Uani 1 1 d . . . . .
O8 O 0.4555(5) 0.465(2) 0.2988(18) 0.112(9) Uani 1 1 d . . . . .
O9 O 0.3985(5) 0.370(2) 0.3262(17) 0.107(8) Uani 1 1 d . U . . .
O10 O 0.4591(5) 0.294(2) 0.3812(17) 0.109(6) Uani 1 1 d . U . . .
O11 O 0.5016(8) 0.209(3) 0.500000 0.106(11) Uani 1 2 d S T P . .
O12 O 0.5055(5) 0.1463(18) 0.3250(17) 0.107(7) Uani 1 1 d . U . . .
O13 O 0.4180(6) 0.5443(15) 0.4180(12) 0.089(7) Uani 1 1 d . . . . .
O14 O 0.500000 0.500000 0.162(3) 0.169(18) Uani 1 2 d S TU P . .
O15 O 0.3930(7) 0.717(3) 0.500000 0.096(10) Uani 1 2 d S T P . .
O16 O 0.5472(4) 0.2844(18) 0.4190(15) 0.089(7) Uani 1 1 d . . . . .
O17 O 0.4231(13) 0.379(4) 0.500000 0.161(18) Uani 1 2 d S T P . .
O18 O 0.4875(8) 0.436(3) 0.4153(13) 0.064(8) Uani 0.5 1 d D U P . .
O19 O 0.4627(8) 0.497(3) 0.500000 0.045(10) Uani 0.5 2 d S T P . .
P1 P 0.500000 0.500000 0.500000 0.0168(16) Uani 1 4 d S T P . .
S1 S 0.71314(14) 0.4275(5) 0.1260(4) 0.0542(15) Uani 1 1 d . . . . .
S2 S 0.81102(15) 0.2158(4) 0.3195(4) 0.0471(13) Uani 1 1 d . . . . .
S3 S 0.79632(14) 0.6519(5) 0.3191(4) 0.0467(13) Uani 1 1 d . . . . .
Cu1 Cu 0.65588(12) 0.3678(4) 0.000000 0.0677(13) Uani 1 2 d S T P . .
W1 W 0.500000 0.500000 0.27075(12) 0.1020(9) Uani 1 2 d DS T P . .
W2 W 0.43037(3) 0.40793(11) 0.38555(10) 0.0780(5) Uani 1 1 d . U . . .
W3 W 0.50406(3) 0.25813(11) 0.38600(12) 0.0950(6) Uani 1 1 d . . . . .
W4 W 0.42636(3) 0.64906(12) 0.500000 0.0512(4) Uani 1 2 d S T P . .
H44 H 0.920(2) 0.628(13) 0.537(11) 0.04(6) Uiso 1 1 d D . . . .
H55 H 0.932(5) 0.10(2) 0.560(16) 0.100 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.343(15) . ?
C1 C2 1.442(10) . ?
C1 C7 1.57(3) . ?
C2 C3 1.36(3) . ?
C3 C4 1.392(16) . ?
C3 S2 1.772(8) . ?
C4 O1 1.37(2) . ?
C4 C5 1.387(10) . ?
C5 C6 1.40(2) . ?
C5 S3 1.787(10) . ?
C7 C9 1.36(2) . ?
C7 C10 1.4523(18) . ?
C7 C8 1.550(10) . ?
C11 C12 1.462(10) . ?
C11 O1 1.481(18) . ?
C12 S1 1.863(16) . ?
C13 N2 1.32(2) . ?
C13 N1 1.36(2) . ?
C13 S1 1.73(2) . ?
C14 N1 1.34(3) . ?
C14 C15 1.382(6) . ?
C15 C16 1.40(3) . ?
C16 N2 1.32(3) . ?
C17 C18 1.352(17) 6_556 ?
C17 C18 1.353(17) . ?
C17 C21 1.57(4) . ?
C18 C19 1.40(3) . ?
C19 C20 1.414(17) . ?
C19 S3 1.758(10) . ?
C20 O2 1.35(3) . ?
C21 C23 1.412(14) . ?
C21 C23 1.412(14) 6_556 ?
C21 C22 1.513(9) . ?
C24 C25 1.50(3) . ?
C24 O2 1.51(3) . ?
C25 O4' 1.22(10) . ?
C25 O4 1.72(3) 6_556 ?
C25 O4 1.72(3) . ?
C26 C27 1.363(19) 6_556 ?
C26 C27 1.363(19) . ?
C26 O3 1.39(4) . ?
C27 C28 1.40(3) . ?
C27 S2 1.808(11) . ?
C28 C29 1.393(18) . ?
C29 C30 1.52(4) . ?
C30 C32 1.42(2) . ?
C30 C32 1.42(2) 6_556 ?
C30 C31 1.496(7) . ?
C33 O3 1.41(2) . ?
C33 C34 1.50314(12) . ?
C34 O5 1.24(3) . ?
N1 Cu1 1.877(19) . ?
O4 O4 0.86(6) 6_556 ?
O6 P1 1.50(5) . ?
O6 O18 1.79(4) 6_556 ?
O6 O18 1.79(4) . ?
O6 O19 1.72(6) 5_666 ?
O6 W3 2.47(3) 6_556 ?
O6 W3 2.47(3) . ?
O6 W4 2.49(4) 5_666 ?
O7 W1 1.85(3) . ?
O7 W3 1.92(3) . ?
O8 W2 1.83(3) . ?
O8 W1 1.92(2) . ?
O9 W2 1.66(2) . ?
O10 W2 1.87(2) . ?
O10 W3 1.89(2) . ?
O11 W3 1.868(13) 6_556 ?
O11 W3 1.868(13) . ?
O12 W3 1.71(2) . ?
O13 W4 1.869(18) . ?
O13 W2 1.876(19) . ?
O14 W1 1.68(5) . ?
O15 W4 1.62(3) . ?
O16 W4 1.855(19) 5_666 ?
O16 W3 1.865(16) . ?
O17 W2 1.827(11) . ?
O17 W2 1.827(11) 6_556 ?
O18 P1 1.62(3) . ?
O18 O19 1.82(4) . ?
O18 W3 2.41(4) . ?
O18 W2 2.40(3) . ?
O18 W1 2.428(18) . ?
O19 P1 1.52(3) . ?
O19 W4 2.44(4) . ?
O19 W2 2.48(3) . ?
O19 W2 2.48(3) 6_556 ?

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
C6 C1 C2 118.2(14) . . ?
C6 C1 C7 123.2(8) . . ?
C2 C1 C7 118.5(10) . . ?
C3 C2 C1 120.1(11) . . ?
C2 C3 C4 121.3(7) . . ?
C2 C3 S2 116.3(6) . . ?
C4 C3 S2 121.9(13) . . ?
O1 C4 C5 119.4(11) . . ?
O1 C4 C3 122.7(10) . . ?
C5 C4 C3 117.4(15) . . ?
C4 C5 C6 120.8(9) . . ?
C4 C5 S3 124.9(13) . . ?
C6 C5 S3 114.1(4) . . ?
C1 C6 C5 121.0(8) . . ?
C9 C7 C10 111.9(13) . . ?
C9 C7 C8 105.7(15) . . ?
C10 C7 C8 107.7(4) . . ?
C9 C7 C1 113.6(9) . . ?
C10 C7 C1 107.7(17) . . ?
C8 C7 C1 110.1(12) . . ?
C12 C11 O1 106.8(9) . . ?
C11 C12 S1 110.5(7) . . ?
N2 C13 N1 124(2) . . ?
N2 C13 S1 120.9(16) . . ?
N1 C13 S1 114.6(9) . . ?
N1 C14 C15 122(2) . . ?
C14 C15 C16 116(2) . . ?
N2 C16 C15 120.7(11) . . ?
C18 C17 C18 119(2) 6_556 . ?
C18 C17 C21 120.5(12) 6_556 . ?
C18 C17 C21 120.5(12) . . ?
C17 C18 C19 122.9(12) . . ?
C18 C19 C20 117.9(12) . . ?
C18 C19 S3 118.0(6) . . ?
C20 C19 S3 123.7(16) . . ?
O2 C20 C19 119.6(12) . . ?
O2 C20 C19 119.6(12) . 6_556 ?
C19 C20 C19 119(2) . 6_556 ?
C23 C21 C23 113.1(17) . 6_556 ?
C23 C21 C22 106.5(11) . . ?
C23 C21 C22 106.5(11) 6_556 . ?
C23 C21 C17 112.0(15) . . ?
C23 C21 C17 112.0(15) 6_556 . ?
C22 C21 C17 106.2(9) . . ?
C25 C24 O2 121.8(13) . . ?
O4' C25 C24 171(5) . . ?
O4' C25 O4 79(5) . 6_556 ?
C24 C25 O4 109.1(14) . 6_556 ?
O4' C25 O4 79(5) . . ?
C24 C25 O4 109.1(14) . . ?
O4 C25 O4 29(2) 6_556 . ?
C27 C26 C27 120(3) 6_556 . ?
C27 C26 O3 120.2(14) 6_556 . ?
C27 C26 O3 120.2(14) . . ?
C26 C27 C28 120.8(14) . . ?
C26 C27 S2 123.2(18) . . ?
C28 C27 S2 115.6(6) . . ?
C29 C28 C27 120.6(13) . . ?
C28 C29 C28 118(3) 6_556 . ?
C28 C29 C30 121.0(13) 6_556 . ?
C28 C29 C30 121.0(13) . . ?
C32 C30 C32 113(3) . 6_556 ?
C32 C30 C31 103.4(15) . . ?
C32 C30 C31 103.4(15) 6_556 . ?
C32 C30 C29 115.7(15) . . ?
C32 C30 C29 115.7(15) 6_556 . ?
C31 C30 C29 104(3) . . ?
O3 C33 C34 150.6(9) . . ?
O5 C34 C33 161(2) . . ?
C14 N1 C13 115.6(16) . . ?
C14 N1 Cu1 120.0(13) . . ?
C13 N1 Cu1 124.0(14) . . ?
C16 N2 C13 119.0(18) . . ?
C4 O1 C11 112.9(11) . . ?
C20 O2 C24 115(2) . . ?
C26 O3 C33 124.0(17) . . ?
O4 O4 C25 75.5(11) 6_556 . ?
P1 O6 O18 58.3(18) . 6_556 ?
P1 O6 O18 58.3(18) . . ?
O18 O6 O18 94(3) 6_556 . ?
P1 O6 O19 56(2) . 5_666 ?
O18 O6 O19 94(2) 6_556 5_666 ?
O18 O6 O19 94(2) . 5_666 ?
P1 O6 W3 124.8(13) . 6_556 ?
O18 O6 W3 66.5(14) 6_556 6_556 ?
O18 O6 W3 130(2) . 6_556 ?
O19 O6 W3 131.2(10) 5_666 6_556 ?
P1 O6 W3 124.8(13) . . ?
O18 O6 W3 130(2) 6_556 . ?
O18 O6 W3 66.5(14) . . ?
O19 O6 W3 131.2(10) 5_666 . ?
W3 O6 W3 90.6(16) 6_556 . ?
P1 O6 W4 124(2) . 5_666 ?
O18 O6 W4 131.0(13) 6_556 5_666 ?
O18 O6 W4 131.0(13) . 5_666 ?
O19 O6 W4 68.1(16) 5_666 5_666 ?
W3 O6 W4 91.1(13) 6_556 5_666 ?
W3 O6 W4 91.1(13) . 5_666 ?
W1 O7 W3 141.7(16) . . ?
W2 O8 W1 141.7(14) . . ?
W2 O10 W3 142.7(15) . . ?
W3 O11 W3 141(2) 6_556 . ?
W4 O13 W2 142.4(13) . . ?
W4 O16 W3 144.7(14) 5_666 . ?
W2 O17 W2 150(3) . 6_556 ?
P1 O18 O6 51.9(16) . . ?
P1 O18 O19 52.1(14) . . ?
O6 O18 O19 87.0(16) . . ?
P1 O18 W3 122.4(16) . . ?
O6 O18 W3 70.5(18) . . ?
O19 O18 W3 133.5(17) . . ?
P1 O18 W2 122.3(16) . . ?
O6 O18 W2 132.6(16) . . ?
O19 O18 W2 70.2(15) . . ?
W3 O18 W2 95.5(11) . . ?
P1 O18 W1 120.4(15) . . ?
O6 O18 W1 130.6(18) . . ?
O19 O18 W1 129(2) . . ?
W3 O18 W1 94.8(10) . . ?
W2 O18 W1 94.5(9) . . ?
P1 O19 O6 55(2) . 5_666 ?
P1 O19 O18 57.1(13) . . ?
O6 O19 O18 92(2) 5_666 . ?
P1 O19 O18 57.1(13) . 6_556 ?
O6 O19 O18 92(2) 5_666 6_556 ?
O18 O19 O18 92(2) . 6_556 ?
P1 O19 W4 126(3) . . ?
O6 O19 W4 71(2) 5_666 . ?
O18 O19 W4 132.3(14) . . ?
O18 O19 W4 132.3(14) 6_556 . ?
P1 O19 W2 123.1(12) . . ?
O6 O19 W2 132.5(10) 5_666 . ?
O18 O19 W2 66.0(13) . . ?
O18 O19 W2 128(2) 6_556 . ?
W4 O19 W2 92.2(9) . . ?
P1 O19 W2 123.1(12) . 6_556 ?
O6 O19 W2 132.5(10) 5_666 6_556 ?
O18 O19 W2 128(2) . 6_556 ?
O18 O19 W2 66.0(13) 6_556 6_556 ?
W4 O19 W2 92.2(9) . 6_556 ?
W2 O19 W2 90.9(14) . 6_556 ?
O6 P1 O6 180(3) . 5_666 ?
O6 P1 O19 69(2) . 5_666 ?
O6 P1 O19 111(2) 5_666 5_666 ?
O6 P1 O19 111(2) . . ?
O6 P1 O19 69(2) 5_666 . ?
O19 P1 O19 180.0 5_666 . ?
O6 P1 O18 110.2(14) . 5_666 ?
O6 P1 O18 69.8(14) 5_666 5_666 ?
O19 P1 O18 70.8(14) 5_666 5_666 ?
O19 P1 O18 109.2(14) . 5_666 ?
O6 P1 O18 69.8(14) . 6_556 ?
O6 P1 O18 110.2(14) 5_666 6_556 ?
O19 P1 O18 109.2(14) 5_666 6_556 ?
O19 P1 O18 70.8(14) . 6_556 ?
O18 P1 O18 72.7(16) 5_666 6_556 ?
O6 P1 O18 110.2(14) . 2_665 ?
O6 P1 O18 69.8(14) 5_666 2_665 ?
O19 P1 O18 70.8(14) 5_666 2_665 ?
O19 P1 O18 109.2(14) . 2_665 ?
O18 P1 O18 107.3(16) 5_666 2_665 ?
O18 P1 O18 180.0 6_556 2_665 ?
O6 P1 O18 69.8(14) . . ?
O6 P1 O18 110.2(14) 5_666 . ?
O19 P1 O18 109.2(14) 5_666 . ?
O19 P1 O18 70.8(14) . . ?
O18 P1 O18 180(2) 5_666 . ?
O18 P1 O18 107.3(16) 6_556 . ?
O18 P1 O18 72.7(16) 2_665 . ?
C13 S1 C12 102.9(7) . . ?
C3 S2 C27 104.9(4) . . ?
C19 S3 C5 106.0(4) . . ?
N1 Cu1 N1 165.5(12) . 6 ?
O14 W1 O7 102.5(9) . . ?
O14 W1 O7 102.5(9) . 2_665 ?
O7 W1 O7 155.0(17) . 2_665 ?
O14 W1 O8 103.0(8) . . ?
O7 W1 O8 85.8(10) . . ?
O7 W1 O8 88.6(10) 2_665 . ?
O14 W1 O8 103.0(8) . 2_665 ?
O7 W1 O8 88.6(10) . 2_665 ?
O7 W1 O8 85.8(10) 2_665 2_665 ?
O8 W1 O8 154.0(16) . 2_665 ?
O14 W1 O18 156.7(8) . 2_665 ?
O7 W1 O18 94.4(12) . 2_665 ?
O7 W1 O18 61.7(12) 2_665 2_665 ?
O8 W1 O18 94.1(11) . 2_665 ?
O8 W1 O18 61.1(11) 2_665 2_665 ?
O14 W1 O18 156.7(8) . . ?
O7 W1 O18 61.7(12) . . ?
O7 W1 O18 94.4(12) 2_665 . ?
O8 W1 O18 61.1(11) . . ?
O8 W1 O18 94.1(11) 2_665 . ?
O18 W1 O18 46.6(15) 2_665 . ?
O9 W2 O17 110.2(18) . . ?
O9 W2 O8 98.7(12) . . ?
O17 W2 O8 151.0(16) . . ?
O9 W2 O10 104.1(11) . . ?
O17 W2 O10 88.9(18) . . ?
O8 W2 O10 85.9(10) . . ?
O9 W2 O13 102.0(11) . . ?
O17 W2 O13 83.3(16) . . ?
O8 W2 O13 88.9(9) . . ?
O10 W2 O13 153.9(11) . . ?
O9 W2 O18 155.1(11) . . ?
O17 W2 O18 90.2(16) . . ?
O8 W2 O18 62.5(8) . . ?
O10 W2 O18 60.9(11) . . ?
O13 W2 O18 94.1(11) . . ?
O9 W2 O19 160.5(11) . . ?
O17 W2 O19 59.3(15) . . ?
O8 W2 O19 92.4(11) . . ?
O10 W2 O19 92.6(11) . . ?
O13 W2 O19 62.0(11) . . ?
O18 W2 O19 43.8(9) . . ?
O12 W3 O16 105.5(10) . . ?
O12 W3 O11 104.1(15) . . ?
O16 W3 O11 81.5(11) . . ?
O12 W3 O10 102.4(10) . . ?
O16 W3 O10 152.1(11) . . ?
O11 W3 O10 93.8(13) . . ?
O12 W3 O7 99.9(12) . . ?
O16 W3 O7 87.9(10) . . ?
O11 W3 O7 155.7(14) . . ?
O10 W3 O7 85.4(11) . . ?
O12 W3 O18 153.9(11) . . ?
O16 W3 O18 92.6(10) . . ?
O11 W3 O18 97.0(12) . . ?
O10 W3 O18 60.5(11) . . ?
O7 W3 O18 61.5(9) . . ?
O12 W3 O6 163.0(13) . . ?
O16 W3 O6 61.9(12) . . ?
O11 W3 O6 64.3(14) . . ?
O10 W3 O6 91.2(12) . . ?
O7 W3 O6 91.3(12) . . ?
O18 W3 O6 43.0(11) . . ?
O15 W4 O16 104.3(12) . 5_666 ?
O15 W4 O16 104.3(12) . 2_665 ?
O16 W4 O16 84.6(13) 5_666 2_665 ?
O15 W4 O13 103.3(12) . 6_556 ?
O16 W4 O13 88.7(9) 5_666 6_556 ?
O16 W4 O13 152.5(10) 2_665 6_556 ?
O15 W4 O13 103.2(12) . . ?
O16 W4 O13 152.5(10) 5_666 . ?
O16 W4 O13 88.7(9) 2_665 . ?
O13 W4 O13 85.1(11) 6_556 . ?
O15 W4 O19 159.9(16) . . ?
O16 W4 O19 90.5(10) 5_666 . ?
O16 W4 O19 90.5(10) 2_665 . ?
O13 W4 O19 62.9(10) 6_556 . ?
O13 W4 O19 62.9(10) . . ?
O15 W4 O6 159.4(17) . 5_666 ?
O16 W4 O6 61.6(10) 5_666 5_666 ?
O16 W4 O6 61.6(10) 2_665 5_666 ?
O13 W4 O6 91.8(11) 6_556 5_666 ?
O13 W4 O6 91.9(11) . 5_666 ?
O19 W4 O6 40.8(15) . 5_666 ?

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
C11 H11A S2 0.97 2.83 3.357(17) 115.0 . yes
C11 H11B N2 0.97 2.62 3.21(3) 119.5 . yes
C16 H16 O13 0.93 2.60 3.20(3) 122.6 2_665 yes
C11 H11A S2 0.97 2.83 3.357(17) 115.0 . yes
C11 H11B N2 0.97 2.62 3.21(3) 119.5 . yes
C16 H16 O13 0.93 2.60 3.20(3) 122.6 2_665 yes

_refine_diff_density_max         2.028
_refine_diff_density_min         -2.617
_refine_diff_density_rms         0.282



#=========================END
