# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_compound-1
_database_code_depnum_ccdc_archive 'CCDC 1038613'
_audit_update_record             
;
2015-06-06 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H37 Ag4 Mo1?2 N12 O40 P'
_chemical_formula_weight         2891

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   12.505(5)
_cell_length_b                   13.477(5)
_cell_length_c                   19.986(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.670(5)
_cell_angle_gamma                90
_cell_volume                     3357(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2726
_exptl_absorpt_coefficient_mu    3.421
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            24268
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         28.30
_reflns_number_total             8350
_reflns_number_gt                6596
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0438P)²+24.7302P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8329
_refine_ls_number_parameters     493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -1.53057(5) -0.75118(4) 0.54756(3) 0.03740(15) Uani 1 1 d . . .
Mo2 Mo -1.70494(5) -0.40632(5) 0.59646(3) 0.03425(14) Uani 1 1 d . . .
Mo3 Mo -1.50016(4) -0.43756(4) 0.32907(3) 0.02875(12) Uani 1 1 d . . .
Mo4 Mo -1.72157(5) -0.36861(5) 0.42155(3) 0.04001(16) Uani 1 1 d . . .
Mo5 Mo -1.56565(5) -0.68286(5) 0.37630(3) 0.03259(13) Uani 1 1 d . . .
Mo6 Mo -1.76090(5) -0.61020(5) 0.48620(3) 0.04303(17) Uani 1 1 d . . .
O1' O -1.6253(6) -0.4759(6) 0.5041(4) 0.0185(15) Uani 0.50 1 d P . .
O1 O -1.4804(6) -0.5337(6) 0.4341(3) 0.0181(15) Uani 0.50 1 d P . .
O2' O -1.4708(6) -0.5756(6) 0.5553(4) 0.0196(15) Uani 0.50 1 d P . .
O2 O -1.4429(6) -0.4009(6) 0.5192(4) 0.0209(15) Uani 0.50 1 d P . .
O3 O -1.4577(4) -0.3170(5) 0.3675(4) 0.072(2) Uani 1 1 d . . .
O4 O -1.5088(5) -0.4080(6) 0.2490(3) 0.069(2) Uani 1 1 d . . .
O5 O -1.7401(8) -0.3458(5) 0.5162(3) 0.096(3) Uani 1 1 d . . .
O6 O -1.8222(4) -0.3032(4) 0.3853(2) 0.0406(11) Uani 1 1 d . . .
O7 O -1.5916(5) -0.7680(4) 0.3177(3) 0.0584(16) Uani 1 1 d . . .
O8 O -1.6481(4) -0.3997(5) 0.3489(4) 0.074(2) Uani 1 1 d . . .
O9 O -1.5536(5) -0.8665(4) 0.5715(3) 0.0521(14) Uani 1 1 d . . .
O10 O -1.6139(4) -0.2616(5) 0.4403(4) 0.073(2) Uani 1 1 d . . .
O11 O -1.7985(4) -0.3688(4) 0.6450(3) 0.0534(15) Uani 1 1 d . . .
O12 O -1.8801(4) -0.6620(4) 0.4759(3) 0.0475(13) Uani 1 1 d . . .
O13 O -1.5635(4) -0.5686(4) 0.3246(3) 0.0503(14) Uani 1 1 d . . .
O14 O -1.6311(4) -0.5050(4) 0.6565(3) 0.0452(13) Uani 1 1 d . . .
O15 O -1.6809(4) -0.7047(6) 0.5317(3) 0.077(2) Uani 1 1 d . . .
O16 O -1.6975(5) -0.6587(6) 0.4045(3) 0.082(3) Uani 1 1 d . . .
O17 O -1.4057(4) -0.6763(4) 0.3783(3) 0.0455(13) Uani 1 1 d . . .
O18 O -1.7816(8) -0.4903(4) 0.4293(3) 0.092(3) Uani 1 1 d . . .
O19 O -1.7716(8) -0.5277(5) 0.5578(3) 0.103(3) Uani 1 1 d . . .
O20 O -1.5339(4) -0.7630(6) 0.4557(3) 0.078(2) Uani 1 1 d . . .
P1 P -1.5000 -0.5000 0.5000 0.0206(4) Uani 1 2 d S . .
Ag1 Ag -1.87528(4) -0.14865(5) 0.30340(3) 0.03860(14) Uani 1 1 d . . .
Ag2 Ag -1.38150(4) -0.16074(5) 0.27910(4) 0.05470(18) Uani 1 1 d . . .
C1 C -1.6333(5) -0.1776(6) 0.2718(4) 0.0390(16) Uani 1 1 d . . .
H1A H -1.6330 -0.2418 0.2888 0.047 Uiso 1 1 calc R . .
C2 C -1.6876(5) -0.0373(6) 0.2409(4) 0.048(2) Uani 1 1 d . . .
H2A H -1.7300 0.0184 0.2315 0.058 Uiso 1 1 calc R . .
C3 C -1.5120(6) 0.0295(7) 0.2045(5) 0.057(2) Uani 1 1 d . . .
H3A H -1.5521 0.0890 0.1913 0.068 Uiso 1 1 calc R . .
H3B H -1.4806 0.0040 0.1651 0.068 Uiso 1 1 calc R . .
C4 C -1.4242(5) 0.0557(5) 0.2570(4) 0.0424(17) Uani 1 1 d . . .
C5 C -1.4397(6) 0.0579(6) 0.3247(5) 0.053(2) Uani 1 1 d . . .
H5A H -1.5059 0.0393 0.3387 0.063 Uiso 1 1 calc R . .
C6 C -1.3604(8) 0.0867(7) 0.3711(5) 0.061(2) Uani 1 1 d . . .
H6A H -1.3724 0.0877 0.4165 0.073 Uiso 1 1 calc R . .
C7 C -1.2614(8) 0.1146(7) 0.3505(6) 0.064(3) Uani 1 1 d . . .
H7A H -1.2067 0.1342 0.3821 0.077 Uiso 1 1 calc R . .
C8 C -1.2443(7) 0.1132(7) 0.2845(5) 0.061(2) Uani 1 1 d . . .
H8A H -1.1779 0.1324 0.2711 0.073 Uiso 1 1 calc R . .
C9 C -1.3246(6) 0.0836(6) 0.2368(5) 0.0483(19) Uani 1 1 d . . .
H9A H -1.3120 0.0823 0.1915 0.058 Uiso 1 1 calc R . .
C10 C -1.1804(5) -0.1564(6) 0.3833(4) 0.0394(16) Uani 1 1 d . . .
H10A H -1.2223 -0.1474 0.4192 0.047 Uiso 1 1 calc R . .
C11 C -1.1288(5) -0.1798(5) 0.2870(3) 0.0310(13) Uani 1 1 d . . .
H11A H -1.1304 -0.1908 0.2410 0.037 Uiso 1 1 calc R . .
C12 C -0.9977(6) -0.1490(6) 0.4469(3) 0.0393(16) Uani 1 1 d . . .
H12A H -0.9615 -0.2119 0.4553 0.047 Uiso 1 1 calc R . .
H12B H -1.0358 -0.1329 0.4858 0.047 Uiso 1 1 calc R . .
C13 C -0.9145(6) -0.0682(6) 0.4368(3) 0.0355(15) Uani 1 1 d . . .
C14 C -0.8098(6) -0.0852(6) 0.4596(4) 0.0476(19) Uani 1 1 d . . .
H14A H -0.7906 -0.1453 0.4800 0.057 Uiso 1 1 calc R . .
C15 C -0.7317(7) -0.0128(9) 0.4525(5) 0.068(3) Uani 1 1 d . . .
H15A H -0.6612 -0.0241 0.4694 0.082 Uiso 1 1 calc R . .
C16 C -0.7583(8) 0.0742(9) 0.4207(5) 0.070(3) Uani 1 1 d . . .
H16A H -0.7059 0.1217 0.4149 0.084 Uiso 1 1 calc R . .
C17 C -0.8636(9) 0.0915(7) 0.3972(4) 0.063(3) Uani 1 1 d . . .
H17A H -0.8821 0.1516 0.3765 0.076 Uiso 1 1 calc R . .
C18 C -0.9421(7) 0.0201(6) 0.4043(4) 0.0465(18) Uani 1 1 d . . .
H18A H -1.0125 0.0315 0.3874 0.056 Uiso 1 1 calc R . .
N1 N -1.7210(4) -0.1177(5) 0.2679(3) 0.0349(13) Uani 1 1 d . . .
N2 N -1.5495(4) -0.1354(5) 0.2490(3) 0.0431(15) Uani 1 1 d . . .
N3 N -1.5852(4) -0.0445(5) 0.2285(3) 0.0420(15) Uani 1 1 d . . .
N4 N -1.2182(4) -0.1690(4) 0.3206(3) 0.0344(12) Uani 1 1 d . . .
N5 N -1.0743(4) -0.1582(4) 0.3881(3) 0.0318(12) Uani 1 1 d . . .
N6 N -1.0408(4) -0.1732(5) 0.3261(3) 0.0324(12) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O9 1.658(5) . ?
Mo1 O10 1.812(5) 3_246 ?
Mo1 O20 1.840(6) . ?
Mo1 O3 1.946(6) 3_246 ?
Mo1 O15 1.982(5) . ?
Mo1 O2 2.453(7) 3_246 ?
Mo1 O2' 2.482(8) . ?
Mo2 O11 1.658(5) . ?
Mo2 O5 1.820(6) . ?
Mo2 O17 1.815(5) 3_246 ?
Mo2 O19 1.965(6) . ?
Mo2 O14 1.971(5) . ?
Mo2 O1' 2.361(7) . ?
Mo3 O4 1.644(5) . ?
Mo3 O14 1.816(5) 3_246 ?
Mo3 O3 1.856(6) . ?
Mo3 O13 1.934(5) . ?
Mo3 O8 1.990(5) . ?
Mo3 O2' 2.375(7) 3_246 ?
Mo3 O1 2.462(7) . ?
Mo4 O6 1.655(4) . ?
Mo4 O18 1.816(6) . ?
Mo4 O8 1.828(7) . ?
Mo4 O5 1.950(6) . ?
Mo4 O10 1.987(6) . ?
Mo4 O1' 2.437(7) . ?
Mo5 O7 1.654(5) . ?
Mo5 O16 1.815(5) . ?
Mo5 O13 1.856(5) . ?
Mo5 O20 1.934(5) . ?
Mo5 O17 2.000(5) . ?
Mo5 O2 2.368(8) 3_246 ?
Mo5 O1 2.512(7) . ?
Mo6 O12 1.644(5) . ?
Mo6 O15 1.818(6) . ?
Mo6 O19 1.826(7) . ?
Mo6 O16 1.982(7) . ?
Mo6 O18 1.980(6) . ?
Mo6 O1' 2.486(7) . ?
O1' P1 1.609(7) . ?
O1' O1 1.739(10) 3_246 ?
O1 P1 1.434(7) . ?
O1 O2' 1.616(11) 3_246 ?
O1 O2 1.648(10) 3_246 ?
O1 O1' 1.739(10) 3_246 ?
O2' P1 1.525(7) . ?
O2' O1 1.616(11) 3_246 ?
O2' O2 1.794(10) 3_246 ?
O2' Mo3 2.375(7) 3_246 ?
O2 P1 1.548(8) . ?
O2 O1 1.648(10) 3_246 ?
O2 O2' 1.794(10) 3_246 ?
O2 Mo5 2.368(8) 3_246 ?
O2 Mo1 2.453(7) 3_246 ?
O3 Mo1 1.946(6) 3_246 ?
O10 Mo1 1.812(5) 3_246 ?
O14 Mo3 1.816(5) 3_246 ?
O17 Mo2 1.815(5) 3_246 ?
P1 O1 1.434(7) 3_246 ?
P1 O2' 1.525(7) 3_246 ?
P1 O2 1.548(8) 3_246 ?
P1 O1' 1.609(7) 3_246 ?
Ag1 N1 2.150(5) . ?
Ag1 N6 2.180(5) 1_455 ?
Ag2 N4 2.144(5) . ?
Ag2 N2 2.165(5) . ?
C1 N2 1.307(9) . ?
C1 N1 1.359(8) . ?
C2 N1 1.293(9) . ?
C2 N3 1.328(8) . ?
C3 N3 1.461(9) . ?
C3 C4 1.498(11) . ?
C4 C5 1.383(12) . ?
C4 C9 1.392(10) . ?
C5 C6 1.359(13) . ?
C6 C7 1.389(13) . ?
C7 C8 1.353(14) . ?
C8 C9 1.387(13) . ?
C10 N4 1.313(9) . ?
C10 N5 1.323(8) . ?
C11 N6 1.300(8) . ?
C11 N4 1.358(8) . ?
C12 N5 1.460(8) . ?
C12 C13 1.530(10) . ?
C13 C14 1.370(10) . ?
C13 C18 1.386(11) . ?
C14 C15 1.396(12) . ?
C15 C16 1.362(15) . ?
C16 C17 1.381(14) . ?
C17 C18 1.390(12) . ?
N2 N3 1.355(8) . ?
N5 N6 1.354(7) . ?
N6 Ag1 2.180(5) 1_655 ?

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
O9 Mo1 O10 104.2(3) . 3_246 ?
O9 Mo1 O20 102.5(3) . . ?
O10 Mo1 O20 94.8(3) 3_246 . ?
O9 Mo1 O3 99.4(3) . 3_246 ?
O10 Mo1 O3 89.1(2) 3_246 3_246 ?
O20 Mo1 O3 156.1(3) . 3_246 ?
O9 Mo1 O15 99.0(3) . . ?
O10 Mo1 O15 156.0(3) 3_246 . ?
O20 Mo1 O15 85.7(2) . . ?
O3 Mo1 O15 81.5(3) 3_246 . ?
O9 Mo1 O2 157.0(3) . 3_246 ?
O10 Mo1 O2 94.7(3) 3_246 3_246 ?
O20 Mo1 O2 62.5(3) . 3_246 ?
O3 Mo1 O2 93.6(3) 3_246 3_246 ?
O15 Mo1 O2 64.2(3) . 3_246 ?
O9 Mo1 O2' 159.1(3) . . ?
O10 Mo1 O2' 67.0(3) 3_246 . ?
O20 Mo1 O2' 97.3(3) . . ?
O3 Mo1 O2' 62.6(3) 3_246 . ?
O15 Mo1 O2' 89.2(3) . . ?
O2 Mo1 O2' 42.6(2) 3_246 . ?
O11 Mo2 O5 104.3(4) . . ?
O11 Mo2 O17 102.0(3) . 3_246 ?
O5 Mo2 O17 95.4(3) . 3_246 ?
O11 Mo2 O19 100.8(4) . . ?
O5 Mo2 O19 87.8(2) . . ?
O17 Mo2 O19 155.4(4) 3_246 . ?
O11 Mo2 O14 99.7(3) . . ?
O5 Mo2 O14 155.0(3) . . ?
O17 Mo2 O14 86.3(2) 3_246 . ?
O19 Mo2 O14 80.8(3) . . ?
O11 Mo2 O1' 160.2(3) . . ?
O5 Mo2 O1' 64.9(3) . . ?
O17 Mo2 O1' 95.8(3) 3_246 . ?
O19 Mo2 O1' 63.6(3) . . ?
O14 Mo2 O1' 90.1(2) . . ?
O4 Mo3 O14 104.2(3) . 3_246 ?
O4 Mo3 O3 100.6(4) . . ?
O14 Mo3 O3 94.7(2) 3_246 . ?
O4 Mo3 O13 100.5(3) . . ?
O14 Mo3 O13 88.8(2) 3_246 . ?
O3 Mo3 O13 157.0(3) . . ?
O4 Mo3 O8 98.2(3) . . ?
O14 Mo3 O8 157.0(3) 3_246 . ?
O3 Mo3 O8 86.1(2) . . ?
O13 Mo3 O8 81.9(2) . . ?
O4 Mo3 O2' 157.8(3) . 3_246 ?
O14 Mo3 O2' 94.9(3) 3_246 3_246 ?
O3 Mo3 O2' 66.0(3) . 3_246 ?
O13 Mo3 O2' 91.1(3) . 3_246 ?
O8 Mo3 O2' 64.4(3) . 3_246 ?
O4 Mo3 O1 162.1(3) . . ?
O14 Mo3 O1 67.3(2) 3_246 . ?
O3 Mo3 O1 95.9(3) . . ?
O13 Mo3 O1 64.6(2) . . ?
O8 Mo3 O1 89.7(3) . . ?
O2' Mo3 O1 39.0(2) 3_246 . ?
O6 Mo4 O18 102.4(3) . . ?
O6 Mo4 O8 100.8(3) . . ?
O18 Mo4 O8 95.7(3) . . ?
O6 Mo4 O5 101.3(3) . . ?
O18 Mo4 O5 88.7(3) . . ?
O8 Mo4 O5 156.0(4) . . ?
O6 Mo4 O10 100.1(3) . . ?
O18 Mo4 O10 156.6(3) . . ?
O8 Mo4 O10 86.5(3) . . ?
O5 Mo4 O10 80.5(3) . . ?
O6 Mo4 O1' 158.3(2) . . ?
O18 Mo4 O1' 65.9(3) . . ?
O8 Mo4 O1' 98.6(3) . . ?
O5 Mo4 O1' 61.8(3) . . ?
O10 Mo4 O1' 90.7(3) . . ?
O7 Mo5 O16 102.4(4) . . ?
O7 Mo5 O13 101.1(3) . . ?
O16 Mo5 O13 94.5(3) . . ?
O7 Mo5 O20 102.1(3) . . ?
O16 Mo5 O20 88.6(2) . . ?
O13 Mo5 O20 155.3(3) . . ?
O7 Mo5 O17 100.6(3) . . ?
O16 Mo5 O17 156.7(3) . . ?
O13 Mo5 O17 85.1(2) . . ?
O20 Mo5 O17 82.5(2) . . ?
O7 Mo5 O2 161.4(3) . 3_246 ?
O16 Mo5 O2 67.5(3) . 3_246 ?
O13 Mo5 O2 95.4(3) . 3_246 ?
O20 Mo5 O2 63.3(3) . 3_246 ?
O17 Mo5 O2 89.3(2) . 3_246 ?
O7 Mo5 O1 158.8(3) . . ?
O16 Mo5 O1 94.4(3) . . ?
O13 Mo5 O1 64.3(2) . . ?
O20 Mo5 O1 91.1(3) . . ?
O17 Mo5 O1 64.4(2) . . ?
O2 Mo5 O1 39.3(2) 3_246 . ?
O12 Mo6 O15 102.8(3) . . ?
O12 Mo6 O19 103.5(4) . . ?
O15 Mo6 O19 96.1(3) . . ?
O12 Mo6 O16 100.2(3) . . ?
O15 Mo6 O16 86.6(3) . . ?
O19 Mo6 O16 154.9(4) . . ?
O12 Mo6 O18 101.5(3) . . ?
O15 Mo6 O18 154.2(3) . . ?
O19 Mo6 O18 86.5(3) . . ?
O16 Mo6 O18 80.7(3) . . ?
O12 Mo6 O1' 158.1(3) . . ?
O15 Mo6 O1' 95.6(3) . . ?
O19 Mo6 O1' 62.4(3) . . ?
O16 Mo6 O1' 92.6(3) . . ?
O18 Mo6 O1' 62.9(3) . . ?
P1 O1' O1 50.5(3) . 3_246 ?
P1 O1' Mo2 126.5(4) . . ?
O1 O1' Mo2 76.1(4) 3_246 . ?
P1 O1' Mo4 121.0(4) . . ?
O1 O1' Mo4 137.9(5) 3_246 . ?
Mo2 O1' Mo4 94.4(3) . . ?
P1 O1' Mo6 120.1(4) . . ?
O1 O1' Mo6 128.8(4) 3_246 . ?
Mo2 O1' Mo6 94.3(2) . . ?
Mo4 O1' Mo6 92.4(2) . . ?
P1 O1 O2' 59.7(4) . 3_246 ?
P1 O1 O2 59.8(4) . 3_246 ?
O2' O1 O2 99.7(5) 3_246 3_246 ?
P1 O1 O1' 60.0(3) . 3_246 ?
O2' O1 O1' 96.4(5) 3_246 3_246 ?
O2 O1 O1' 94.6(5) 3_246 3_246 ?
P1 O1 Mo3 127.1(4) . . ?
O2' O1 Mo3 67.6(4) 3_246 . ?
O2 O1 Mo3 137.9(5) 3_246 . ?
O1' O1 Mo3 125.8(4) 3_246 . ?
P1 O1 Mo5 125.3(4) . . ?
O2' O1 Mo5 129.7(5) 3_246 . ?
O2 O1 Mo5 65.6(4) 3_246 . ?
O1' O1 Mo5 131.0(5) 3_246 . ?
Mo3 O1 Mo5 91.1(2) . . ?
P1 O2' O1 54.2(3) . 3_246 ?
P1 O2' O2 54.9(3) . 3_246 ?
O1 O2' O2 93.6(5) 3_246 3_246 ?
P1 O2' Mo3 127.5(4) . 3_246 ?
O1 O2' Mo3 73.4(4) 3_246 3_246 ?
O2 O2' Mo3 133.7(4) 3_246 3_246 ?
P1 O2' Mo1 122.6(4) . . ?
O1 O2' Mo1 139.7(5) 3_246 . ?
O2 O2' Mo1 67.8(3) 3_246 . ?
Mo3 O2' Mo1 93.6(2) 3_246 . ?
P1 O2 O1 53.2(3) . 3_246 ?
P1 O2 O2' 53.7(3) . 3_246 ?
O1 O2 O2' 92.1(5) 3_246 3_246 ?
P1 O2 Mo5 128.1(4) . 3_246 ?
O1 O2 Mo5 75.0(4) 3_246 3_246 ?
O2' O2 Mo5 142.8(5) 3_246 3_246 ?
P1 O2 Mo1 123.1(4) . 3_246 ?
O1 O2 Mo1 134.1(5) 3_246 3_246 ?
O2' O2 Mo1 69.5(3) 3_246 3_246 ?
Mo5 O2 Mo1 94.4(3) 3_246 3_246 ?
Mo3 O3 Mo1 137.3(4) . 3_246 ?
Mo2 O5 Mo4 138.2(5) . . ?
Mo4 O8 Mo3 138.8(4) . . ?
Mo1 O10 Mo4 138.4(3) 3_246 . ?
Mo5 O13 Mo3 139.1(3) . . ?
Mo3 O14 Mo2 139.2(3) 3_246 . ?
Mo6 O15 Mo1 141.0(4) . . ?
Mo5 O16 Mo6 138.5(4) . . ?
Mo2 O17 Mo5 140.5(3) 3_246 . ?
Mo4 O18 Mo6 138.6(4) . . ?
Mo6 O19 Mo2 139.4(5) . . ?
Mo1 O20 Mo5 139.2(5) . . ?
O1 P1 O1 180.0 . 3_246 ?
O1 P1 O2' 66.1(4) . 3_246 ?
O1 P1 O2' 113.9(4) 3_246 3_246 ?
O1 P1 O2' 113.9(4) . . ?
O1 P1 O2' 66.1(4) 3_246 . ?
O2' P1 O2' 180.0 3_246 . ?
O1 P1 O2 113.0(4) . . ?
O1 P1 O2 67.0(4) 3_246 . ?
O2' P1 O2 71.4(4) 3_246 . ?
O2' P1 O2 108.6(4) . . ?
O1 P1 O2 67.0(4) . 3_246 ?
O1 P1 O2 113.0(4) 3_246 3_246 ?
O2' P1 O2 108.6(4) 3_246 3_246 ?
O2' P1 O2 71.4(4) . 3_246 ?
O2 P1 O2 180.0 . 3_246 ?
O1 P1 O1' 110.6(4) . . ?
O1 P1 O1' 69.4(4) 3_246 . ?
O2' P1 O1' 74.0(4) 3_246 . ?
O2' P1 O1' 106.0(4) . . ?
O2 P1 O1' 104.1(4) . . ?
O2 P1 O1' 75.9(4) 3_246 . ?
O1 P1 O1' 69.4(4) . 3_246 ?
O1 P1 O1' 110.6(4) 3_246 3_246 ?
O2' P1 O1' 106.0(4) 3_246 3_246 ?
O2' P1 O1' 74.0(4) . 3_246 ?
O2 P1 O1' 75.9(4) . 3_246 ?
O2 P1 O1' 104.1(4) 3_246 3_246 ?
O1' P1 O1' 180.0 . 3_246 ?
N1 Ag1 N6 172.2(2) . 1_455 ?
N4 Ag2 N2 171.1(2) . . ?
N2 C1 N1 112.8(6) . . ?
N1 C2 N3 111.4(6) . . ?
N3 C3 C4 111.9(6) . . ?
C5 C4 C9 118.6(8) . . ?
C5 C4 C3 122.5(7) . . ?
C9 C4 C3 118.8(7) . . ?
C6 C5 C4 121.5(8) . . ?
C5 C6 C7 119.5(9) . . ?
C8 C7 C6 120.1(9) . . ?
C7 C8 C9 120.8(8) . . ?
C4 C9 C8 119.5(8) . . ?
N4 C10 N5 110.3(6) . . ?
N6 C11 N4 112.7(6) . . ?
N5 C12 C13 111.3(6) . . ?
C14 C13 C18 119.6(7) . . ?
C14 C13 C12 118.6(7) . . ?
C18 C13 C12 121.7(7) . . ?
C13 C14 C15 120.5(9) . . ?
C16 C15 C14 120.2(9) . . ?
C15 C16 C17 119.6(8) . . ?
C18 C17 C16 120.7(9) . . ?
C13 C18 C17 119.4(8) . . ?
C2 N1 C1 103.6(5) . . ?
C2 N1 Ag1 128.9(5) . . ?
C1 N1 Ag1 127.4(5) . . ?
C1 N2 N3 104.2(5) . . ?
C1 N2 Ag2 128.5(5) . . ?
N3 N2 Ag2 121.0(4) . . ?
C2 N3 N2 107.9(6) . . ?
C2 N3 C3 130.6(7) . . ?
N2 N3 C3 121.1(6) . . ?
C10 N4 C11 103.9(5) . . ?
C10 N4 Ag2 128.3(4) . . ?
C11 N4 Ag2 127.6(5) . . ?
C10 N5 N6 108.6(5) . . ?
C10 N5 C12 130.2(6) . . ?
N6 N5 C12 121.1(5) . . ?
C11 N6 N5 104.5(5) . . ?
C11 N6 Ag1 131.0(4) . 1_655 ?
N5 N6 Ag1 122.5(4) . 1_655 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.158
#===END







####################################################################### 
# 
# 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_compound-2
_database_code_depnum_ccdc_archive 'CCDC 1038614'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H36 Ag4 N12 O40 Si W12'
_chemical_formula_weight         3942

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   12.5035(10)
_cell_length_b                   13.6319(11)
_cell_length_c                   20.0171(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.355(2)
_cell_angle_gamma                90
_cell_volume                     3402.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3492
_exptl_absorpt_coefficient_mu    21.430
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.062
_exptl_absorpt_correction_T_max  0.117
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            23652
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         27.89
_reflns_number_total             8121
_reflns_number_gt                6542
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0465P)²+237.7709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8068
_refine_ls_number_parameters     474
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1578
_refine_ls_wR_factor_gt          0.1488
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 1.0000 0.0000 0.0000 0.0134(11) Uani 1 2 d S . .
W1 W 1.05842(6) 0.18372(6) 0.12133(3) 0.02682(18) Uani 1 1 d . . .
W2 W 0.79412(7) 0.08654(6) 0.09689(4) 0.02894(19) Uani 1 1 d . . .
W3 W 1.00454(6) -0.05928(5) 0.17110(3) 0.02402(18) Uani 1 1 d . . .
W4 W 0.78361(7) 0.13527(6) -0.07563(4) 0.0345(2) Uani 1 1 d . . .
W5 W 0.73993(7) -0.10594(7) -0.01873(4) 0.0387(2) Uani 1 1 d . . .
W6 W 1.03898(6) 0.24538(6) -0.04997(5) 0.0334(2) Uani 1 1 d . . .
O1' O 1.0631(19) 0.1007(18) 0.0213(12) 0.023(5) Uiso 0.50 1 d P . .
O1 O 0.9776(17) 0.0361(16) 0.0711(11) 0.018(4) Uiso 0.50 1 d P . .
O2' O 0.9699(18) 0.0806(17) -0.0589(11) 0.020(5) Uiso 0.50 1 d P . .
O2 O 1.1296(17) -0.0252(16) -0.0040(11) 0.017(4) Uiso 0.50 1 d P . .
O3 O 1.1478(12) -0.0975(15) 0.1511(12) 0.078(7) Uani 1 1 d . . .
O4 O 0.9551(13) -0.1812(17) 0.1360(12) 0.085(8) Uani 1 1 d . . .
O5 O 0.8051(15) -0.1583(19) -0.0959(9) 0.090(9) Uani 1 1 d . . .
O6 O 0.718(3) 0.0133(13) -0.0716(9) 0.103(10) Uani 1 1 d . . .
O7 O 0.8157(13) -0.2013(19) 0.0332(8) 0.077(7) Uani 1 1 d . . .
O8 O 0.759(2) 0.1520(14) 0.0160(8) 0.100(10) Uani 1 1 d . . .
O9 O 1.0864(16) 0.2668(11) 0.1811(8) 0.057(5) Uani 1 1 d . . .
O10 O 1.0325(13) 0.261(2) 0.0426(8) 0.084(8) Uani 1 1 d . . .
O11 O 0.731(3) -0.0272(12) 0.0575(9) 0.106(11) Uani 1 1 d . . .
O12 O 1.0120(15) -0.0898(17) 0.2523(8) 0.073(7) Uani 1 1 d . . .
O13 O 1.0623(13) 0.0686(11) 0.1750(10) 0.053(5) Uani 1 1 d . . .
O14 O 0.8903(14) 0.2387(15) -0.0609(13) 0.087(8) Uani 1 1 d . . .
O15 O 0.6996(14) 0.1265(11) 0.1457(9) 0.049(4) Uani 1 1 d . . .
O16 O 0.9059(11) 0.1750(10) 0.1192(9) 0.045(4) Uani 1 1 d . . .
O17 O 1.0601(15) 0.3612(12) -0.0740(8) 0.052(4) Uani 1 1 d . . .
O18 O 0.6169(12) -0.1559(13) -0.0296(8) 0.048(4) Uani 1 1 d . . .
O19 O 0.8675(12) -0.0035(11) 0.1577(10) 0.057(5) Uani 1 1 d . . .
O20 O 0.6809(12) 0.2001(11) -0.1134(7) 0.040(3) Uani 1 1 d . . .
Ag1 Ag 0.62871(11) 0.34655(13) -0.19572(8) 0.0364(4) Uani 1 1 d . . .
Ag2 Ag 0.12261(13) 0.34708(15) -0.22441(11) 0.0520(5) Uani 1 1 d . . .
C1 C 0.3198(14) 0.3511(17) -0.1183(10) 0.036(5) Uani 1 1 d . . .
H1A H 0.2773 0.3655 -0.0834 0.043 Uiso 1 1 calc R . .
C2 C 0.3737(15) 0.3228(14) -0.2129(9) 0.028(4) Uani 1 1 d . . .
H2A H 0.3736 0.3117 -0.2587 0.034 Uiso 1 1 calc R . .
C3 C 0.5026(18) 0.3539(19) -0.0536(10) 0.043(5) Uani 1 1 d . . .
H3A H 0.5387 0.2919 -0.0443 0.052 Uiso 1 1 calc R . .
H3B H 0.4632 0.3704 -0.0152 0.052 Uiso 1 1 calc R . .
C4 C 0.5862(18) 0.4330(16) -0.0630(9) 0.037(5) Uani 1 1 d . . .
C5 C 0.561(2) 0.5166(18) -0.0960(11) 0.047(6) Uani 1 1 d . . .
H5A H 0.4914 0.5271 -0.1140 0.056 Uiso 1 1 calc R . .
C6 C 0.641(3) 0.589(2) -0.1034(13) 0.070(9) Uani 1 1 d . . .
H6A H 0.6239 0.6475 -0.1256 0.084 Uiso 1 1 calc R . .
C7 C 0.740(3) 0.571(3) -0.0778(15) 0.083(12) Uani 1 1 d . . .
H7A H 0.7919 0.6183 -0.0819 0.099 Uiso 1 1 calc R . .
C8 C 0.769(2) 0.484(3) -0.0451(13) 0.078(11) Uani 1 1 d . . .
H8A H 0.8383 0.4738 -0.0268 0.093 Uiso 1 1 calc R . .
C9 C 0.691(2) 0.4119(18) -0.0406(13) 0.049(6) Uani 1 1 d . . .
H9A H 0.7089 0.3505 -0.0227 0.059 Uiso 1 1 calc R . .
C10 C -0.1875(16) 0.4630(17) -0.2569(11) 0.039(5) Uani 1 1 d . . .
H10A H -0.2316 0.5174 -0.2649 0.046 Uiso 1 1 calc R . .
C11 C -0.1296(15) 0.3229(16) -0.2293(11) 0.036(5) Uani 1 1 d . . .
H11A H -0.1266 0.2594 -0.2122 0.044 Uiso 1 1 calc R . .
C12 C -0.015(2) 0.5348(19) -0.2942(15) 0.061(8) Uani 1 1 d . . .
H12A H -0.0561 0.5935 -0.3057 0.073 Uiso 1 1 calc R . .
H12B H 0.0149 0.5111 -0.3345 0.073 Uiso 1 1 calc R . .
C13 C 0.0752(16) 0.5599(14) -0.2427(14) 0.044(6) Uani 1 1 d . . .
C14 C 0.064(2) 0.5581(18) -0.1751(16) 0.057(7) Uani 1 1 d . . .
H14A H -0.0012 0.5381 -0.1598 0.069 Uiso 1 1 calc R . .
C15 C 0.146(2) 0.585(2) -0.1294(17) 0.068(8) Uani 1 1 d . . .
H15A H 0.1369 0.5818 -0.0838 0.081 Uiso 1 1 calc R . .
C16 C 0.238(2) 0.6160(18) -0.1493(14) 0.051(6) Uani 1 1 d . . .
H16A H 0.2923 0.6370 -0.1181 0.062 Uiso 1 1 calc R . .
C17 C 0.2542(19) 0.617(2) -0.2176(18) 0.070(9) Uani 1 1 d . . .
H17A H 0.3203 0.6356 -0.2318 0.084 Uiso 1 1 calc R . .
C18 C 0.1723(18) 0.5903(19) -0.2639(16) 0.059(8) Uani 1 1 d . . .
H18A H 0.1825 0.5927 -0.3094 0.071 Uiso 1 1 calc R . .
N1 N 0.2829(12) 0.3361(13) -0.1803(10) 0.036(4) Uani 1 1 d . . .
N2 N 0.4284(13) 0.3428(12) -0.1113(7) 0.028(3) Uani 1 1 d . . .
N3 N 0.4600(12) 0.3275(12) -0.1730(7) 0.025(3) Uani 1 1 d . . .
N4 N -0.2190(12) 0.3814(14) -0.2321(9) 0.036(4) Uani 1 1 d . . .
N5 N -0.0492(13) 0.3683(14) -0.2536(10) 0.041(4) Uani 1 1 d . . .
N6 N -0.0858(13) 0.4602(14) -0.2697(9) 0.043(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O2' 1.63(2) . ?
Si1 O2' 1.63(2) 3_755 ?
Si1 O1 1.55(2) 3_755 ?
Si1 O1 1.55(2) . ?
Si1 O1' 1.62(2) 3_755 ?
Si1 O1' 1.62(2) . ?
Si1 O2 1.66(2) 3_755 ?
Si1 O2 1.66(2) . ?
W1 O9 1.664(14) . ?
W1 O5 1.849(17) 3_755 ?
W1 O13 1.901(15) . ?
W1 O10 1.905(15) . ?
W1 O16 1.907(14) . ?
W1 O1' 2.31(2) . ?
W1 O1 2.43(2) . ?
W2 O15 1.679(16) . ?
W2 O16 1.875(14) . ?
W2 O8 1.871(17) . ?
W2 O11 1.887(16) . ?
W2 O19 1.913(15) . ?
W2 O2 2.31(2) 3_755 ?
W2 O1 2.49(2) . ?
W3 O12 1.674(15) . ?
W3 O13 1.886(15) . ?
W3 O19 1.875(15) . ?
W3 O4 1.889(18) . ?
W3 O3 1.937(16) . ?
W3 O2' 2.31(2) 3_755 ?
W3 O1 2.39(2) . ?
W4 O20 1.690(13) . ?
W4 O3 1.865(19) 3_755 ?
W4 O6 1.859(17) . ?
W4 O8 1.896(19) . ?
W4 O14 1.948(17) . ?
W4 O2 2.39(2) 3_755 ?
W4 O2' 2.44(2) . ?
W5 O18 1.681(14) . ?
W5 O11 1.877(19) . ?
W5 O7 1.875(17) . ?
W5 O5 1.94(2) . ?
W5 O6 1.947(18) . ?
W5 O2 2.44(2) 3_755 ?
W5 O1' 2.47(2) 3_755 ?
W6 O17 1.678(16) . ?
W6 O14 1.858(17) . ?
W6 O7 1.919(15) 3_755 ?
W6 O10 1.873(18) . ?
W6 O4 1.938(19) 3_755 ?
W6 O2' 2.41(2) . ?
W6 O1' 2.44(2) . ?
O1' O1 1.75(3) . ?
O1' W5 2.47(2) 3_755 ?
O1 O2' 1.74(3) 3_755 ?
O2' O1 1.74(3) 3_755 ?
O2' W3 2.31(2) 3_755 ?
O2 W2 2.31(2) 3_755 ?
O2 W4 2.39(2) 3_755 ?
O2 W5 2.44(2) 3_755 ?
O3 W4 1.865(19) 3_755 ?
O4 W6 1.938(19) 3_755 ?
O5 W1 1.849(17) 3_755 ?
O7 W6 1.919(15) 3_755 ?
Ag1 N4 2.143(15) 1_655 ?
Ag1 N3 2.207(14) . ?
Ag2 N1 2.133(15) . ?
Ag2 N5 2.202(16) . ?
C1 N1 1.31(3) . ?
C1 N2 1.36(2) . ?
C1 H1A 0.9300 . ?
C2 N3 1.29(2) . ?
C2 N1 1.36(2) . ?
C2 H2A 0.9300 . ?
C3 N2 1.43(2) . ?
C3 C4 1.52(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.34(3) . ?
C4 C9 1.38(3) . ?
C5 C6 1.42(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.33(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.39(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.39(4) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 N4 1.29(3) . ?
C10 N6 1.32(3) . ?
C10 H10A 0.9300 . ?
C11 N5 1.31(3) . ?
C11 N4 1.37(3) . ?
C11 H11A 0.9300 . ?
C12 N6 1.46(3) . ?
C12 C13 1.51(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.38(3) . ?
C13 C14 1.37(4) . ?
C14 C15 1.38(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.31(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.40(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.38(4) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
N2 N3 1.341(19) . ?
N4 Ag1 2.143(15) 1_455 ?
N5 N6 1.36(2) . ?

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
O2' Si1 O2' 180.0 . 3_755 ?
O2' Si1 O1 66.4(11) . 3_755 ?
O2' Si1 O1 113.6(11) 3_755 3_755 ?
O2' Si1 O1 113.6(11) . . ?
O2' Si1 O1 66.4(11) 3_755 . ?
O1 Si1 O1 180.0 3_755 . ?
O2' Si1 O1' 107.4(11) . 3_755 ?
O2' Si1 O1' 72.6(11) 3_755 3_755 ?
O1 Si1 O1' 67.0(12) 3_755 3_755 ?
O1 Si1 O1' 113.0(12) . 3_755 ?
O2' Si1 O1' 72.6(11) . . ?
O2' Si1 O1' 107.4(11) 3_755 . ?
O1 Si1 O1' 113.0(12) 3_755 . ?
O1 Si1 O1' 67.0(12) . . ?
O1' Si1 O1' 180.0 3_755 . ?
O2' Si1 O2 74.0(11) . 3_755 ?
O2' Si1 O2 106.0(11) 3_755 3_755 ?
O1 Si1 O2 110.7(11) 3_755 3_755 ?
O1 Si1 O2 69.3(11) . 3_755 ?
O1' Si1 O2 74.5(11) 3_755 3_755 ?
O1' Si1 O2 105.5(11) . 3_755 ?
O2' Si1 O2 106.0(11) . . ?
O2' Si1 O2 74.0(11) 3_755 . ?
O1 Si1 O2 69.3(11) 3_755 . ?
O1 Si1 O2 110.7(11) . . ?
O1' Si1 O2 105.5(11) 3_755 . ?
O1' Si1 O2 74.5(11) . . ?
O2 Si1 O2 180.0 3_755 . ?
O9 W1 O5 100.2(11) . 3_755 ?
O9 W1 O13 99.2(8) . . ?
O5 W1 O13 90.9(8) 3_755 . ?
O9 W1 O10 103.3(10) . . ?
O5 W1 O10 88.8(7) 3_755 . ?
O13 W1 O10 157.1(10) . . ?
O9 W1 O16 102.3(9) . . ?
O5 W1 O16 157.5(10) 3_755 . ?
O13 W1 O16 86.8(6) . . ?
O10 W1 O16 84.8(7) . . ?
O9 W1 O1' 160.1(9) . . ?
O5 W1 O1' 65.5(10) 3_755 . ?
O13 W1 O1' 94.9(8) . . ?
O10 W1 O1' 64.4(10) . . ?
O16 W1 O1' 92.4(8) . . ?
O9 W1 O1 156.5(9) . . ?
O5 W1 O1 95.4(10) 3_755 . ?
O13 W1 O1 62.8(8) . . ?
O10 W1 O1 94.4(10) . . ?
O16 W1 O1 63.7(7) . . ?
O1' W1 O1 43.3(8) . . ?
O15 W2 O16 101.4(8) . . ?
O15 W2 O8 102.7(11) . . ?
O16 W2 O8 91.2(8) . . ?
O15 W2 O11 102.5(11) . . ?
O16 W2 O11 155.6(11) . . ?
O8 W2 O11 88.1(7) . . ?
O15 W2 O19 99.4(8) . . ?
O16 W2 O19 87.0(6) . . ?
O8 W2 O19 157.8(11) . . ?
O11 W2 O19 84.6(8) . . ?
O15 W2 O2 159.5(8) . 3_755 ?
O16 W2 O2 94.5(8) . 3_755 ?
O8 W2 O2 63.9(10) . 3_755 ?
O11 W2 O2 63.4(10) . 3_755 ?
O19 W2 O2 94.2(8) . 3_755 ?
O15 W2 O1 155.7(8) . . ?
O16 W2 O1 62.9(7) . . ?
O8 W2 O1 96.4(11) . . ?
O11 W2 O1 93.0(11) . . ?
O19 W2 O1 63.2(7) . . ?
O2 W2 O1 44.7(7) 3_755 . ?
O12 W3 O13 101.3(9) . . ?
O12 W3 O19 102.9(10) . . ?
O13 W3 O19 88.5(7) . . ?
O12 W3 O4 97.8(11) . . ?
O13 W3 O4 160.3(10) . . ?
O19 W3 O4 92.0(8) . . ?
O12 W3 O3 98.6(11) . . ?
O13 W3 O3 84.2(8) . . ?
O19 W3 O3 158.3(10) . . ?
O4 W3 O3 88.2(7) . . ?
O12 W3 O2' 155.7(10) . 3_755 ?
O13 W3 O2' 94.4(8) . 3_755 ?
O19 W3 O2' 96.0(8) . 3_755 ?
O4 W3 O2' 66.0(10) . 3_755 ?
O3 W3 O2' 64.4(9) . 3_755 ?
O12 W3 O1 160.6(10) . . ?
O13 W3 O1 64.0(8) . . ?
O19 W3 O1 65.8(8) . . ?
O4 W3 O1 98.4(10) . . ?
O3 W3 O1 92.7(10) . . ?
O2' W3 O1 43.5(8) 3_755 . ?
O20 W4 O3 99.3(9) . 3_755 ?
O20 W4 O6 99.5(10) . . ?
O3 W4 O6 91.1(10) 3_755 . ?
O20 W4 O8 101.4(10) . . ?
O3 W4 O8 159.2(11) 3_755 . ?
O6 W4 O8 87.8(8) . . ?
O20 W4 O14 100.2(9) . . ?
O3 W4 O14 88.3(8) 3_755 . ?
O6 W4 O14 160.1(11) . . ?
O8 W4 O14 85.7(9) . . ?
O20 W4 O2 156.7(7) . 3_755 ?
O3 W4 O2 98.9(9) 3_755 3_755 ?
O6 W4 O2 65.7(9) . 3_755 ?
O8 W4 O2 61.9(10) . 3_755 ?
O14 W4 O2 94.7(10) . 3_755 ?
O20 W4 O2' 154.8(8) . . ?
O3 W4 O2' 62.3(8) 3_755 . ?
O6 W4 O2' 98.1(11) . . ?
O8 W4 O2' 97.2(10) . . ?
O14 W4 O2' 64.3(8) . . ?
O2 W4 O2' 48.5(7) 3_755 . ?
O18 W5 O11 102.9(11) . . ?
O18 W5 O7 102.1(9) . . ?
O11 W5 O7 90.3(9) . . ?
O18 W5 O5 100.6(9) . . ?
O11 W5 O5 156.2(12) . . ?
O7 W5 O5 87.8(7) . . ?
O18 W5 O6 100.3(10) . . ?
O11 W5 O6 87.1(7) . . ?
O7 W5 O6 157.5(11) . . ?
O5 W5 O6 85.7(9) . . ?
O18 W5 O2 155.9(8) . 3_755 ?
O11 W5 O2 60.7(10) . 3_755 ?
O7 W5 O2 95.9(9) . 3_755 ?
O5 W5 O2 95.9(9) . 3_755 ?
O6 W5 O2 63.5(9) . 3_755 ?
O18 W5 O1' 156.0(8) . 3_755 ?
O11 W5 O1' 97.1(11) . 3_755 ?
O7 W5 O1' 64.4(8) . 3_755 ?
O5 W5 O1' 60.9(9) . 3_755 ?
O6 W5 O1' 93.7(11) . 3_755 ?
O2 W5 O1' 47.8(8) 3_755 3_755 ?
O17 W6 O14 101.0(10) . . ?
O17 W6 O7 100.2(10) . 3_755 ?
O14 W6 O7 158.6(10) . 3_755 ?
O17 W6 O10 101.2(10) . . ?
O14 W6 O10 90.2(9) . . ?
O7 W6 O10 88.5(7) 3_755 . ?
O17 W6 O4 98.8(10) . 3_755 ?
O14 W6 O4 88.8(8) . 3_755 ?
O7 W6 O4 85.1(8) 3_755 3_755 ?
O10 W6 O4 159.8(11) . 3_755 ?
O17 W6 O2' 157.0(8) . . ?
O14 W6 O2' 66.2(8) . . ?
O7 W6 O2' 92.9(10) 3_755 . ?
O10 W6 O2' 98.0(10) . . ?
O4 W6 O2' 63.3(9) 3_755 . ?
O17 W6 O1' 156.0(8) . . ?
O14 W6 O1' 96.2(10) . . ?
O7 W6 O1' 64.6(8) 3_755 . ?
O10 W6 O1' 61.8(10) . . ?
O4 W6 O1' 98.2(10) 3_755 . ?
O2' W6 O1' 46.9(8) . . ?
Si1 O1' O1 54.5(10) . . ?
Si1 O1' W1 126.8(13) . . ?
O1 O1' W1 72.3(11) . . ?
Si1 O1' W5 119.0(12) . 3_755 ?
O1 O1' W5 132.7(14) . 3_755 ?
W1 O1' W5 95.4(8) . 3_755 ?
Si1 O1' W6 119.6(12) . . ?
O1 O1' W6 133.2(14) . . ?
W1 O1' W6 95.8(9) . . ?
W5 O1' W6 92.5(8) 3_755 . ?
Si1 O1 O1' 58.5(11) . . ?
Si1 O1 O2' 59.1(11) . 3_755 ?
O1' O1 O2' 97.3(15) . 3_755 ?
Si1 O1 W1 122.9(12) . . ?
O1' O1 W1 64.4(10) . . ?
O2' O1 W1 131.5(13) 3_755 . ?
Si1 O1 W3 124.9(12) . . ?
O1' O1 W3 134.2(14) . . ?
O2' O1 W3 65.8(10) 3_755 . ?
W1 O1 W3 94.3(7) . . ?
Si1 O1 W2 120.8(11) . . ?
O1' O1 W2 126.2(13) . . ?
O2' O1 W2 130.1(13) 3_755 . ?
W1 O1 W2 92.6(7) . . ?
W3 O1 W2 92.8(7) . . ?
Si1 O2' O1 54.5(10) . 3_755 ?
Si1 O2' W3 125.1(12) . 3_755 ?
O1 O2' W3 70.6(10) 3_755 3_755 ?
Si1 O2' W6 120.8(11) . . ?
O1 O2' W6 136.4(14) 3_755 . ?
W3 O2' W6 96.5(8) 3_755 . ?
Si1 O2' W4 118.0(11) . . ?
O1 O2' W4 128.5(13) 3_755 . ?
W3 O2' W4 96.0(8) 3_755 . ?
W6 O2' W4 93.3(8) . . ?
Si1 O2 W2 125.2(11) . 3_755 ?
Si1 O2 W4 119.5(11) . 3_755 ?
W2 O2 W4 96.6(8) 3_755 3_755 ?
Si1 O2 W5 118.6(11) . 3_755 ?
W2 O2 W5 96.0(8) 3_755 3_755 ?
W4 O2 W5 94.2(7) 3_755 3_755 ?
W4 O3 W3 137.0(12) 3_755 . ?
W3 O4 W6 134.0(15) . 3_755 ?
W1 O5 W5 137.8(13) 3_755 . ?
W4 O6 W5 136.5(13) . . ?
W5 O7 W6 138.2(10) . 3_755 ?
W2 O8 W4 137.3(16) . . ?
W1 O10 W6 137.5(15) . . ?
W2 O11 W5 139.4(16) . . ?
W3 O13 W1 138.3(10) . . ?
W6 O14 W4 136.1(11) . . ?
W2 O16 W1 140.5(9) . . ?
W3 O19 W2 137.8(11) . . ?
N4 Ag1 N3 169.7(6) 1_655 . ?
N1 Ag2 N5 170.4(7) . . ?
N1 C1 N2 111.2(16) . . ?
N1 C1 H1A 124.4 . . ?
N2 C1 H1A 124.4 . . ?
N3 C2 N1 112.6(17) . . ?
N3 C2 H2A 123.7 . . ?
N1 C2 H2A 123.7 . . ?
N2 C3 C4 112.6(17) . . ?
N2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C9 121(2) . . ?
C5 C4 C3 122(2) . . ?
C9 C4 C3 117(2) . . ?
C4 C5 C6 120(2) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C7 C6 C5 118(3) . . ?
C7 C6 H6A 121.0 . . ?
C5 C6 H6A 121.0 . . ?
C6 C7 C8 123(3) . . ?
C6 C7 H7A 118.5 . . ?
C8 C7 H7A 118.5 . . ?
C7 C8 C9 118(3) . . ?
C7 C8 H8A 120.8 . . ?
C9 C8 H8A 120.8 . . ?
C4 C9 C8 119(3) . . ?
C4 C9 H9A 120.6 . . ?
C8 C9 H9A 120.6 . . ?
N4 C10 N6 112.1(18) . . ?
N4 C10 H10A 124.0 . . ?
N6 C10 H10A 124.0 . . ?
N5 C11 N4 110.9(18) . . ?
N5 C11 H11A 124.5 . . ?
N4 C11 H11A 124.5 . . ?
N6 C12 C13 111.8(19) . . ?
N6 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
N6 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C18 C13 C14 118(2) . . ?
C18 C13 C12 119(3) . . ?
C14 C13 C12 123(2) . . ?
C15 C14 C13 121(3) . . ?
C15 C14 H14A 119.3 . . ?
C13 C14 H14A 119.3 . . ?
C16 C15 C14 121(3) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C17 120(3) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
C18 C17 C16 120(2) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C13 C18 C17 120(3) . . ?
C13 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C1 N1 C2 103.2(15) . . ?
C1 N1 Ag2 129.4(13) . . ?
C2 N1 Ag2 127.0(14) . . ?
N3 N2 C1 106.3(15) . . ?
N3 N2 C3 122.7(16) . . ?
C1 N2 C3 130.9(17) . . ?
C2 N3 N2 106.6(15) . . ?
C2 N3 Ag1 130.1(12) . . ?
N2 N3 Ag1 121.6(12) . . ?
C10 N4 C11 104.2(16) . . ?
C10 N4 Ag1 128.8(14) . 1_455 ?
C11 N4 Ag1 126.8(14) . 1_455 ?
C11 N5 N6 105.6(16) . . ?
C11 N5 Ag2 127.0(14) . . ?
N6 N5 Ag2 119.1(13) . . ?
C10 N6 N5 107.0(17) . . ?
C10 N6 C12 132(2) . . ?
N5 N6 C12 121.2(18) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.89
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.938
_refine_diff_density_min         -2.827
_refine_diff_density_rms         0.364
####################################################################### 
# 
# 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_compound-3
_database_code_depnum_ccdc_archive 'CCDC 1038615'
_audit_update_record             
;
2015-06-12 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H71 Ag4 K N15 O53 Si W12'
_chemical_formula_weight         4375.03

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7305(7)
_cell_length_b                   16.1417(8)
_cell_length_c                   21.9242(10)
_cell_angle_alpha                109.2670(10)
_cell_angle_beta                 91.6810(10)
_cell_angle_gamma                105.1980(10)
_cell_volume                     4390.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3698
_exptl_absorpt_coefficient_mu    16.660
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.112
_exptl_absorpt_correction_T_max  0.189
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'

_exptl_special_details           
; 
 ?  
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17939
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         26.37
_reflns_number_total             17939
_reflns_number_gt                12487
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
During the new refinements of compound 3, the restraint command 'ISOR'
 was used to refine the non-H atoms with ADP problems. These atoms are
 as follows: C7, C24, C26, C27, C40 and K1. 
 The soft restraints of SIMU were applied on the disordered atoms to keep
 their geometries and atomic displacement parameters reasonable. During
 the refinement of compound 3, command 'SIMU' was used to atoms $C to
 restraint these atoms with similar thermal parameters.  
 In the final refinement, the water molecule could not be modeled properly,
 thus the SQUEEZE routine of PLATON was applied to remove the contributions
 to the scattering from the solvent molecules. The reported refinements are
 of the guest-free structures using the *.hkp files produced by using the
 SQUEEZE routine.The SQUEEZE program indicates that there are thirteen
 solvent water molecules in the crystal structure. 
 This water molecule was directly included in the final molecular formula
 based on the elemental analysis and SQUEEZE analysis. 
Refinement of F² against ALL reflections. The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0874P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17939
_refine_ls_number_parameters     1054
_refine_ls_number_restraints     768
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1735
_refine_ls_wR_factor_gt          0.1615
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.7275(2) 0.8934(2) 0.71402(16) 0.0082(7) Uani 1 1 d . . .
W1 W 0.95271(5) 1.05977(4) 0.80342(3) 0.02798(16) Uani 1 1 d . . .
W2 W 0.81866(5) 0.72020(5) 0.73799(3) 0.03066(17) Uani 1 1 d . . .
W3 W 0.95830(5) 0.85648(5) 0.66571(3) 0.02719(16) Uani 1 1 d . . .
W4 W 0.80982(5) 0.92209(5) 0.87462(3) 0.02909(16) Uani 1 1 d . . .
W5 W 0.49053(5) 0.91551(5) 0.76113(3) 0.02640(16) Uani 1 1 d . . .
W6 W 0.65151(5) 0.87810(4) 0.55584(3) 0.02457(15) Uani 1 1 d . . .
W7 W 0.74170(6) 0.69841(5) 0.58461(3) 0.03184(17) Uani 1 1 d . . .
W8 W 0.64316(4) 1.06489(4) 0.68214(3) 0.02128(14) Uani 1 1 d . . .
W9 W 0.72814(5) 1.08833(4) 0.84812(3) 0.02845(16) Uani 1 1 d . . .
W10 W 0.57287(5) 0.74914(4) 0.78667(3) 0.02622(15) Uani 1 1 d . . .
W11 W 0.49558(5) 0.72961(4) 0.63314(3) 0.02723(16) Uani 1 1 d . . .
W12 W 0.86881(5) 1.03678(5) 0.63695(3) 0.02759(16) Uani 1 1 d . . .
O1 O 0.7832(7) 0.9646(7) 0.7851(5) 0.021(2) Uani 1 1 d . . .
O2 O 0.7231(7) 0.9478(7) 0.6645(5) 0.022(2) Uani 1 1 d . . .
O3 O 0.6118(7) 0.8406(7) 0.7219(5) 0.022(2) Uani 1 1 d . . .
O4 O 0.7892(7) 0.8198(7) 0.6857(5) 0.021(2) Uani 1 1 d . . .
O5 O 0.9490(8) 0.7725(8) 0.7121(5) 0.032(3) Uani 1 1 d . . .
O6 O 1.0690(10) 1.1344(8) 0.8308(6) 0.048(3) Uani 1 1 d . . .
O7 O 0.8838(8) 0.7560(8) 0.5905(5) 0.035(3) Uani 1 1 d . . .
O8 O 0.4920(8) 0.6812(7) 0.7037(5) 0.029(2) Uani 1 1 d . . .
O9 O 1.0787(9) 0.8615(10) 0.6472(6) 0.046(3) Uani 1 1 d . . .
O10 O 0.6033(8) 0.8504(7) 0.4774(5) 0.029(2) Uani 1 1 d . . .
O11 O 0.7743(7) 1.1104(7) 0.6569(5) 0.022(2) Uani 1 1 d . . .
O12 O 0.5960(8) 1.0024(7) 0.8245(5) 0.030(2) Uani 1 1 d . . .
O13 O 0.9383(8) 1.0060(7) 0.8693(5) 0.029(2) Uani 1 1 d . . .
O14 O 0.4849(8) 0.8285(8) 0.8050(5) 0.031(3) Uani 1 1 d . . .
O15 O 0.9242(8) 0.9375(7) 0.6294(5) 0.026(2) Uani 1 1 d . . .
O16 O 0.7726(10) 0.6479(8) 0.6472(5) 0.037(3) Uani 1 1 d . . .
O17 O 0.7035(8) 1.1071(7) 0.7690(5) 0.025(2) Uani 1 1 d . . .
O18 O 0.6025(8) 0.9855(7) 0.5939(5) 0.028(2) Uani 1 1 d . . .
O19 O 0.3869(8) 0.9489(8) 0.7864(6) 0.035(3) Uani 1 1 d . . .
O20 O 0.8711(8) 1.1339(8) 0.8474(5) 0.033(3) Uani 1 1 d . . .
O21 O 0.4252(8) 0.8123(7) 0.6828(5) 0.029(3) Uani 1 1 d . . .
O22 O 0.7583(8) 1.0266(7) 0.9048(5) 0.029(2) Uani 1 1 d . . .
O23 O 0.7107(9) 1.1819(8) 0.9058(5) 0.037(3) Uani 1 1 d . . .
O24 O 0.6750(8) 0.8451(8) 0.8496(5) 0.032(3) Uani 1 1 d . . .
O25 O 0.7808(7) 0.9637(7) 0.5574(5) 0.024(2) Uani 1 1 d . . .
O26 O 0.8410(10) 0.9143(8) 0.9470(5) 0.039(3) Uani 1 1 d . . .
O27 O 0.9173(8) 1.0813(7) 0.7262(5) 0.029(2) Uani 1 1 d . . .
O28 O 0.9548(8) 1.1051(8) 0.6093(6) 0.037(3) Uani 1 1 d . . .
O29 O 0.8479(8) 0.8231(8) 0.8165(5) 0.030(3) Uani 1 1 d . . .
O30 O 0.5194(10) 0.6801(8) 0.8285(6) 0.043(3) Uani 1 1 d . . .
O31 O 0.9823(8) 0.9541(7) 0.7478(5) 0.025(2) Uani 1 1 d . . .
O32 O 0.7254(8) 0.6059(8) 0.5170(5) 0.033(3) Uani 1 1 d . . .
O33 O 0.5432(7) 0.8091(7) 0.5872(5) 0.029(2) Uani 1 1 d . . .
O34 O 0.5906(8) 1.1478(7) 0.6775(5) 0.026(2) Uani 1 1 d . . .
O35 O 0.6063(8) 0.6828(7) 0.6055(5) 0.030(3) Uani 1 1 d . . .
O36 O 0.6806(8) 0.7019(7) 0.7530(5) 0.028(2) Uani 1 1 d . . .
O37 O 0.7166(8) 0.7879(7) 0.5523(5) 0.025(2) Uani 1 1 d . . .
O38 O 0.3958(9) 0.6480(8) 0.5808(5) 0.038(3) Uani 1 1 d . . .
O39 O 0.5364(7) 0.9859(7) 0.7055(5) 0.026(2) Uani 1 1 d . . .
O40 O 0.8512(9) 0.6403(7) 0.7625(6) 0.035(3) Uani 1 1 d . . .
Ag1 Ag 0.20448(11) 0.97736(14) 0.78737(10) 0.0644(6) Uani 1 1 d . . .
Ag2 Ag 0.47926(10) 1.22496(10) 0.64697(7) 0.0408(3) Uani 1 1 d . . .
Ag3 Ag 0.5000 1.5000 0.5000 0.0557(6) Uani 1 2 d S . .
Ag4 Ag 0.5000 1.0000 0.5000 0.0510(6) Uani 1 2 d S . .
Ag5 Ag 0.78485(10) 1.22992(10) 0.35801(7) 0.0387(3) Uani 1 1 d . . .
C1 C 0.7412(16) 1.3128(14) 0.2556(10) 0.047(3) Uani 1 1 d U . .
H1A H 0.6733 1.2967 0.2624 0.056 Uiso 1 1 calc R . .
C2 C 0.8922(17) 1.3230(14) 0.2624(10) 0.048(3) Uani 1 1 d U . .
H2A H 0.9552 1.3160 0.2723 0.058 Uiso 1 1 calc R . .
C3 C 0.9392(17) 1.4067(14) 0.1821(10) 0.054(3) Uani 1 1 d U . .
H3A H 0.9109 1.3776 0.1365 0.065 Uiso 1 1 calc R . .
H3B H 1.0059 1.3976 0.1862 0.065 Uiso 1 1 calc R . .
C4 C 0.9513(19) 1.5076(16) 0.2024(11) 0.062(3) Uani 1 1 d U . .
C5 C 0.9427(19) 1.5485(16) 0.1610(12) 0.067(3) Uani 1 1 d U . .
H5A H 0.9285 1.5130 0.1169 0.080 Uiso 1 1 calc R . .
C6 C 0.954(2) 1.6443(17) 0.1790(12) 0.072(3) Uani 1 1 d U . .
H6A H 0.9455 1.6703 0.1479 0.086 Uiso 1 1 calc R . .
C7 C 0.975(2) 1.6914(18) 0.2378(12) 0.072(3) Uani 1 1 d U . .
H7A H 0.9945 1.7548 0.2490 0.087 Uiso 1 1 calc R . .
C8 C 0.971(2) 1.6589(18) 0.2856(13) 0.074(4) Uani 1 1 d U . .
H8A H 0.9751 1.6967 0.3286 0.088 Uiso 1 1 calc R . .
C9 C 0.9615(19) 1.5644(16) 0.2695(11) 0.066(3) Uani 1 1 d U . .
H9A H 0.9617 1.5394 0.3021 0.079 Uiso 1 1 calc R . .
C10 C 0.6457(13) 1.1172(12) 0.4281(8) 0.036(3) Uani 1 1 d U . .
H10A H 0.5933 1.1009 0.3947 0.043 Uiso 1 1 calc R . .
C11 C 0.7239(15) 1.1260(14) 0.5153(10) 0.047(3) Uani 1 1 d U . .
H11A H 0.7416 1.1198 0.5545 0.056 Uiso 1 1 calc R . .
C12 C 0.8950(15) 1.2296(13) 0.5067(10) 0.047(3) Uani 1 1 d U . .
H12A H 0.9328 1.2150 0.4698 0.057 Uiso 1 1 calc R . .
H12B H 0.9225 1.2117 0.5400 0.057 Uiso 1 1 calc R . .
C13 C 0.9110(16) 1.3309(14) 0.5328(10) 0.050(3) Uani 1 1 d U . .
C14 C 1.0054(17) 1.3871(15) 0.5471(10) 0.056(3) Uani 1 1 d U . .
H14A H 1.0600 1.3624 0.5417 0.067 Uiso 1 1 calc R . .
C15 C 1.0254(19) 1.4861(15) 0.5711(11) 0.062(3) Uani 1 1 d U . .
H15A H 1.0911 1.5252 0.5781 0.074 Uiso 1 1 calc R . .
C16 C 0.9472(18) 1.5175(16) 0.5822(11) 0.060(3) Uani 1 1 d U . .
H16A H 0.9610 1.5808 0.6013 0.072 Uiso 1 1 calc R . .
C17 C 0.8514(19) 1.4703(16) 0.5695(11) 0.063(3) Uani 1 1 d U . .
H17A H 0.8002 1.4991 0.5763 0.076 Uiso 1 1 calc R . .
C18 C 0.8276(18) 1.3701(14) 0.5440(10) 0.056(3) Uani 1 1 d U . .
H18A H 0.7607 1.3331 0.5353 0.067 Uiso 1 1 calc R . .
C19 C 0.5218(19) 1.3652(17) 0.5708(12) 0.065(3) Uani 1 1 d U . .
H19A H 0.4992 1.3154 0.5322 0.078 Uiso 1 1 calc R . .
C20 C 0.5665(19) 1.4945(18) 0.6347(12) 0.070(3) Uani 1 1 d U . .
H20A H 0.5829 1.5578 0.6546 0.084 Uiso 1 1 calc R . .
C21 C 0.585(2) 1.4681(19) 0.7440(13) 0.083(3) Uani 1 1 d U . .
H21A H 0.6214 1.5327 0.7632 0.099 Uiso 1 1 calc R . .
H21B H 0.5193 1.4583 0.7604 0.099 Uiso 1 1 calc R . .
C22 C 0.6406(13) 1.4148(12) 0.7607(9) 0.082(3) Uani 1 1 d GU . .
C23 C 0.6042(12) 1.3736(13) 0.8052(9) 0.092(4) Uani 1 1 d GU . .
H23A H 0.5423 1.3774 0.8202 0.110 Uiso 1 1 calc R . .
C24 C 0.6604(15) 1.3266(13) 0.8274(9) 0.092(4) Uani 1 1 d GU . .
H24A H 0.6360 1.2990 0.8572 0.111 Uiso 1 1 calc R . .
C25 C 0.7529(14) 1.3209(12) 0.8050(9) 0.093(4) Uani 1 1 d GU . .
H25A H 0.7904 1.2895 0.8198 0.111 Uiso 1 1 calc R . .
C26 C 0.7893(12) 1.3621(13) 0.7604(9) 0.092(4) Uani 1 1 d GU . .
H26A H 0.8512 1.3583 0.7454 0.110 Uiso 1 1 calc R . .
C27 C 0.7332(14) 1.4091(13) 0.7382(9) 0.092(4) Uani 1 1 d GU . .
H27A H 0.7575 1.4367 0.7084 0.111 Uiso 1 1 calc R . .
C28 C 0.1891(18) 1.0802(15) 0.6892(11) 0.056(3) Uani 1 1 d U . .
H28A H 0.1189 1.0684 0.6881 0.067 Uiso 1 1 calc R . .
C29 C 0.3419(16) 1.0846(15) 0.7097(10) 0.050(3) Uani 1 1 d U . .
H29A H 0.3997 1.0769 0.7277 0.061 Uiso 1 1 calc R . .
C30 C 0.2140(17) 1.1771(15) 0.6215(11) 0.057(3) Uani 1 1 d U . .
H30A H 0.1404 1.1614 0.6146 0.068 Uiso 1 1 calc R . .
H30B H 0.2376 1.1575 0.5793 0.068 Uiso 1 1 calc R . .
C31 C 0.2572(18) 1.2800(16) 0.6533(12) 0.061(3) Uani 1 1 d U . .
C32 C 0.2651(18) 1.3316(17) 0.6130(12) 0.064(3) Uani 1 1 d U . .
H32A H 0.2467 1.3019 0.5684 0.076 Uiso 1 1 calc R . .
C33 C 0.2998(18) 1.4259(17) 0.6379(12) 0.066(3) Uani 1 1 d U . .
H33A H 0.3035 1.4598 0.6106 0.080 Uiso 1 1 calc R . .
C34 C 0.328(2) 1.4679(19) 0.7022(12) 0.072(3) Uani 1 1 d U . .
H34A H 0.3551 1.5313 0.7174 0.087 Uiso 1 1 calc R . .
C35 C 0.320(2) 1.4218(19) 0.7520(13) 0.076(3) Uani 1 1 d U . .
H35A H 0.3335 1.4521 0.7968 0.091 Uiso 1 1 calc R . .
C36 C 0.2883(19) 1.3254(17) 0.7205(12) 0.068(3) Uani 1 1 d U . .
H36A H 0.2881 1.2896 0.7461 0.081 Uiso 1 1 calc R . .
C37 C 0.2284(15) 0.8652(13) 0.8778(9) 0.041(3) Uani 1 1 d U . .
H37A H 0.2867 0.8540 0.8606 0.049 Uiso 1 1 calc R . .
C38 C 0.0962(16) 0.9068(13) 0.8950(10) 0.047(3) Uani 1 1 d U . .
H38A H 0.0427 0.9316 0.8929 0.057 Uiso 1 1 calc R . .
C39 C 0.0452(15) 0.8493(13) 0.9816(9) 0.043(3) Uani 1 1 d U . .
H39A H -0.0043 0.8835 0.9859 0.052 Uiso 1 1 calc R . .
H39B H 0.0886 0.8732 1.0229 0.052 Uiso 1 1 calc R . .
C40 C -0.0117(16) 0.7476(14) 0.9679(10) 0.049(3) Uani 1 1 d U . .
C41 C -0.0963(16) 0.7000(14) 0.9203(10) 0.054(3) Uani 1 1 d U . .
H41A H -0.1189 0.7295 0.8953 0.065 Uiso 1 1 calc R . .
C42 C -0.1462(18) 0.6098(15) 0.9101(11) 0.060(3) Uani 1 1 d U . .
H42A H -0.2029 0.5795 0.8787 0.071 Uiso 1 1 calc R . .
C43 C -0.1165(18) 0.5676(16) 0.9423(11) 0.061(3) Uani 1 1 d U . .
H43A H -0.1526 0.5068 0.9339 0.073 Uiso 1 1 calc R . .
C44 C -0.0321(18) 0.6072(15) 0.9901(10) 0.060(3) Uani 1 1 d U . .
H44A H -0.0110 0.5743 1.0129 0.072 Uiso 1 1 calc R . .
C45 C 0.0202(17) 0.7011(14) 1.0018(10) 0.054(3) Uani 1 1 d U . .
H45A H 0.0769 0.7307 1.0332 0.064 Uiso 1 1 calc R . .
N1 N 0.8127(10) 1.2965(11) 0.2876(7) 0.036(3) Uani 1 1 d . . .
N2 N 0.7730(11) 1.3542(10) 0.2127(8) 0.039(4) Uani 1 1 d . . .
N3 N 0.8740(10) 1.3618(10) 0.2202(7) 0.031(3) Uani 1 1 d . . .
N4 N 0.6347(11) 1.0882(10) 0.4809(7) 0.039(4) Uani 1 1 d . . .
N5 N 0.7349(9) 1.1686(9) 0.4295(6) 0.025(3) Uani 1 1 d . . .
N6 N 0.7870(9) 1.1754(9) 0.4858(6) 0.027(3) Uani 1 1 d . . .
N7 N 0.5383(12) 1.4484(9) 0.5715(7) 0.041(4) Uani 1 1 d . . .
N8 N 0.5676(17) 1.4375(13) 0.6643(9) 0.073(6) Uani 1 1 d . . .
N9 N 0.5376(12) 1.3536(10) 0.6250(8) 0.042(4) Uani 1 1 d . . .
N10 N 0.2455(11) 1.0482(11) 0.7214(8) 0.041(4) Uani 1 1 d . . .
N11 N 0.3448(9) 1.1319(10) 0.6702(7) 0.032(3) Uani 1 1 d . . .
N12 N 0.2431(10) 1.1289(10) 0.6602(7) 0.036(3) Uani 1 1 d . . .
N13 N 0.1745(11) 0.9123(12) 0.8572(8) 0.049(4) Uani 1 1 d . . .
N14 N 0.1915(12) 0.8374(12) 0.9233(8) 0.049(4) Uani 1 1 d . . .
N15 N 0.1056(11) 0.8644(10) 0.9327(7) 0.032(3) Uani 1 1 d . . .
K1 K 0.2792(5) 0.7797(4) 0.9759(2) 0.0787(18) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O4 1.607(9) . ?
Si1 O2 1.615(9) . ?
Si1 O1 1.619(10) . ?
Si1 O3 1.638(10) . ?
W1 O6 1.679(13) . ?
W1 O31 1.893(9) . ?
W1 O20 1.903(10) . ?
W1 O13 1.907(10) . ?
W1 O27 1.911(10) . ?
W1 O1 2.367(10) . ?
W2 O40 1.702(10) . ?
W2 O36 1.897(10) . ?
W2 O29 1.900(11) . ?
W2 O16 1.932(11) . ?
W2 O5 1.955(11) . ?
W2 O4 2.364(9) . ?
W3 O9 1.702(11) . ?
W3 O15 1.884(10) . ?
W3 O31 1.911(10) . ?
W3 O7 1.913(12) . ?
W3 O5 1.927(11) . ?
W3 O4 2.334(9) . ?
W4 O26 1.685(10) . ?
W4 O24 1.886(11) . ?
W4 O29 1.892(10) . ?
W4 O22 1.923(10) . ?
W4 O13 1.955(11) . ?
W4 O1 2.330(9) . ?
W5 O19 1.695(10) . ?
W5 O12 1.878(11) . ?
W5 O14 1.934(10) . ?
W5 O39 1.939(10) . ?
W5 O21 1.941(11) . ?
W5 O3 2.330(9) . ?
W6 O10 1.694(10) . ?
W6 O37 1.880(9) . ?
W6 O33 1.902(10) . ?
W6 O25 1.934(10) . ?
W6 O18 1.961(9) . ?
W6 O2 2.328(10) . ?
W7 O32 1.680(11) . ?
W7 O35 1.900(10) . ?
W7 O16 1.900(10) . ?
W7 O37 1.905(9) . ?
W7 O7 1.909(11) . ?
W7 O4 2.358(10) . ?
W8 O34 1.707(9) . ?
W8 O39 1.879(10) . ?
W8 O17 1.879(9) . ?
W8 O18 1.904(11) . ?
W8 O11 1.929(10) . ?
W8 O2 2.357(9) . ?
W9 O23 1.699(10) . ?
W9 O17 1.893(9) . ?
W9 O12 1.906(11) . ?
W9 O20 1.909(12) . ?
W9 O22 1.927(10) . ?
W9 O1 2.345(9) . ?
W9 K1 3.762(5) 2_677 ?
W10 O30 1.704(11) . ?
W10 O36 1.897(9) . ?
W10 O24 1.899(12) . ?
W10 O8 1.916(11) . ?
W10 O14 1.940(10) . ?
W10 O3 2.345(10) . ?
W11 O38 1.701(11) . ?
W11 O33 1.882(10) . ?
W11 O35 1.899(10) . ?
W11 O21 1.918(10) . ?
W11 O8 1.946(11) . ?
W11 O3 2.358(10) . ?
W12 O28 1.667(11) . ?
W12 O27 1.880(10) . ?
W12 O15 1.910(9) . ?
W12 O25 1.915(10) . ?
W12 O11 1.947(9) . ?
W12 O2 2.359(10) . ?
O18 Ag4 2.567(10) . ?
O23 K1 2.451(12) 2_677 ?
O34 Ag2 2.414(9) . ?
Ag1 N13 2.119(13) . ?
Ag1 N10 2.125(14) . ?
Ag2 N9 2.234(13) . ?
Ag2 N11 2.243(13) . ?
Ag3 N7 2.115(13) 2_686 ?
Ag3 N7 2.115(13) . ?
Ag4 N4 2.163(14) 2_676 ?
Ag4 N4 2.164(14) . ?
Ag4 O18 2.567(10) 2_676 ?
Ag5 N1 2.145(13) . ?
Ag5 N5 2.154(11) . ?
C1 N1 1.32(2) . ?
C1 N2 1.35(2) . ?
C1 C2 2.03(3) . ?
C1 H1A 0.9300 . ?
C2 N1 1.28(2) . ?
C2 N3 1.33(2) . ?
C2 H2A 0.9300 . ?
C3 N3 1.46(2) . ?
C3 C4 1.50(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.30(3) . ?
C4 C9 1.43(3) . ?
C5 C6 1.43(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.24(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.32(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.41(3) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 N5 1.28(2) . ?
C10 N4 1.383(19) . ?
C10 H10A 0.9300 . ?
C11 N4 1.30(2) . ?
C11 N6 1.35(2) . ?
C11 H11A 0.9300 . ?
C12 N6 1.48(2) . ?
C12 C13 1.49(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.33(3) . ?
C13 C18 1.44(3) . ?
C14 C15 1.45(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.30(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.30(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.47(3) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 N9 1.28(2) . ?
C19 N7 1.30(2) . ?
C19 C20 2.01(4) . ?
C19 H19A 0.9300 . ?
C20 N8 1.29(3) . ?
C20 N7 1.33(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.42(3) . ?
C21 N8 1.64(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9300 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9300 . ?
C25 C26 1.3900 . ?
C25 H25A 0.9300 . ?
C26 C27 1.3900 . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 N12 1.27(2) . ?
C28 N10 1.34(2) . ?
C28 H28A 0.9300 . ?
C29 N11 1.326(19) . ?
C29 N10 1.37(2) . ?
C29 H29A 0.9300 . ?
C30 N12 1.44(2) . ?
C30 C31 1.51(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.39(3) . ?
C31 C36 1.41(3) . ?
C32 C33 1.38(3) . ?
C32 H32A 0.9300 . ?
C33 C34 1.34(3) . ?
C33 H33A 0.9300 . ?
C34 C35 1.50(3) . ?
C34 H34A 0.9300 . ?
C35 C36 1.42(3) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 N14 1.29(2) . ?
C37 N13 1.35(2) . ?
C37 K1 3.065(17) . ?
C37 H37A 0.9300 . ?
C38 N15 1.26(2) . ?
C38 N13 1.38(2) . ?
C38 H38A 0.9300 . ?
C39 N15 1.42(2) . ?
C39 C40 1.54(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C45 1.35(3) . ?
C40 C41 1.40(3) . ?
C41 C42 1.38(3) . ?
C41 H41A 0.9300 . ?
C42 C43 1.26(3) . ?
C42 H42A 0.9300 . ?
C43 C44 1.40(3) . ?
C43 H43A 0.9300 . ?
C44 C45 1.43(3) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
N2 N3 1.360(18) . ?
N5 N6 1.364(16) . ?
N8 N9 1.29(2) . ?
N11 N12 1.392(17) . ?
N14 N15 1.359(18) . ?
N14 K1 2.204(13) . ?
N15 K1 3.298(13) . ?
K1 O23 2.451(12) 2_677 ?
K1 W9 3.762(5) 2_677 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Si1 O2 109.3(5) . . ?
O4 Si1 O1 109.8(5) . . ?
O2 Si1 O1 110.2(5) . . ?
O4 Si1 O3 109.6(5) . . ?
O2 Si1 O3 109.7(5) . . ?
O1 Si1 O3 108.3(5) . . ?
O6 W1 O31 102.3(5) . . ?
O6 W1 O20 100.1(5) . . ?
O31 W1 O20 157.5(5) . . ?
O6 W1 O13 99.6(6) . . ?
O31 W1 O13 88.7(4) . . ?
O20 W1 O13 87.7(4) . . ?
O6 W1 O27 102.1(6) . . ?
O31 W1 O27 86.7(4) . . ?
O20 W1 O27 88.4(4) . . ?
O13 W1 O27 158.3(5) . . ?
O6 W1 O1 169.4(5) . . ?
O31 W1 O1 85.3(4) . . ?
O20 W1 O1 72.4(4) . . ?
O13 W1 O1 73.0(4) . . ?
O27 W1 O1 85.4(4) . . ?
O40 W2 O36 102.1(5) . . ?
O40 W2 O29 102.3(5) . . ?
O36 W2 O29 86.0(5) . . ?
O40 W2 O16 99.3(5) . . ?
O36 W2 O16 88.7(5) . . ?
O29 W2 O16 158.5(4) . . ?
O40 W2 O5 98.6(5) . . ?
O36 W2 O5 159.3(4) . . ?
O29 W2 O5 89.7(5) . . ?
O16 W2 O5 88.0(5) . . ?
O40 W2 O4 168.7(4) . . ?
O36 W2 O4 85.7(4) . . ?
O29 W2 O4 86.3(4) . . ?
O16 W2 O4 72.5(4) . . ?
O5 W2 O4 73.8(4) . . ?
O9 W3 O15 102.1(5) . . ?
O9 W3 O31 101.8(6) . . ?
O15 W3 O31 86.5(4) . . ?
O9 W3 O7 99.5(6) . . ?
O15 W3 O7 89.0(5) . . ?
O31 W3 O7 158.7(5) . . ?
O9 W3 O5 97.1(5) . . ?
O15 W3 O5 160.8(4) . . ?
O31 W3 O5 88.5(5) . . ?
O7 W3 O5 89.0(5) . . ?
O9 W3 O4 169.1(5) . . ?
O15 W3 O4 86.2(4) . . ?
O31 W3 O4 85.6(4) . . ?
O7 W3 O4 73.4(4) . . ?
O5 W3 O4 75.0(4) . . ?
O26 W4 O24 102.8(6) . . ?
O26 W4 O29 101.3(5) . . ?
O24 W4 O29 86.1(5) . . ?
O26 W4 O22 99.0(5) . . ?
O24 W4 O22 89.4(5) . . ?
O29 W4 O22 159.7(4) . . ?
O26 W4 O13 98.5(6) . . ?
O24 W4 O13 158.7(5) . . ?
O29 W4 O13 89.5(5) . . ?
O22 W4 O13 87.5(5) . . ?
O26 W4 O1 168.3(5) . . ?
O24 W4 O1 85.8(4) . . ?
O29 W4 O1 87.0(4) . . ?
O22 W4 O1 72.9(4) . . ?
O13 W4 O1 73.1(4) . . ?
O19 W5 O12 102.4(5) . . ?
O19 W5 O14 98.8(5) . . ?
O12 W5 O14 90.3(5) . . ?
O19 W5 O39 101.8(5) . . ?
O12 W5 O39 86.6(5) . . ?
O14 W5 O39 159.3(4) . . ?
O19 W5 O21 99.0(5) . . ?
O12 W5 O21 158.5(4) . . ?
O14 W5 O21 87.7(5) . . ?
O39 W5 O21 87.7(4) . . ?
O19 W5 O3 168.8(5) . . ?
O12 W5 O3 86.2(4) . . ?
O14 W5 O3 73.7(4) . . ?
O39 W5 O3 85.7(4) . . ?
O21 W5 O3 72.7(4) . . ?
O10 W6 O37 103.6(5) . . ?
O10 W6 O33 101.8(5) . . ?
O37 W6 O33 86.6(4) . . ?
O10 W6 O25 99.2(5) . . ?
O37 W6 O25 90.3(4) . . ?
O33 W6 O25 158.9(4) . . ?
O10 W6 O18 97.8(5) . . ?
O37 W6 O18 158.6(4) . . ?
O33 W6 O18 88.7(4) . . ?
O25 W6 O18 86.6(4) . . ?
O10 W6 O2 167.9(4) . . ?
O37 W6 O2 86.4(4) . . ?
O33 W6 O2 85.4(4) . . ?
O25 W6 O2 73.5(4) . . ?
O18 W6 O2 72.4(4) . . ?
O32 W7 O35 100.9(5) . . ?
O32 W7 O16 98.8(5) . . ?
O35 W7 O16 90.3(5) . . ?
O32 W7 O37 103.4(5) . . ?
O35 W7 O37 84.9(4) . . ?
O16 W7 O37 157.8(5) . . ?
O32 W7 O7 100.7(5) . . ?
O35 W7 O7 158.3(5) . . ?
O16 W7 O7 88.5(5) . . ?
O37 W7 O7 88.1(5) . . ?
O32 W7 O4 169.6(4) . . ?
O35 W7 O4 86.0(4) . . ?
O16 W7 O4 73.2(4) . . ?
O37 W7 O4 84.9(4) . . ?
O7 W7 O4 72.9(4) . . ?
O34 W8 O39 102.4(5) . . ?
O34 W8 O17 104.7(5) . . ?
O39 W8 O17 87.0(5) . . ?
O34 W8 O18 96.9(5) . . ?
O39 W8 O18 88.2(5) . . ?
O17 W8 O18 158.3(4) . . ?
O34 W8 O11 98.5(5) . . ?
O39 W8 O11 159.0(4) . . ?
O17 W8 O11 89.5(4) . . ?
O18 W8 O11 87.4(4) . . ?
O34 W8 O2 167.1(4) . . ?
O39 W8 O2 85.2(4) . . ?
O17 W8 O2 85.8(4) . . ?
O18 W8 O2 72.7(4) . . ?
O11 W8 O2 73.8(4) . . ?
O23 W9 O17 103.7(5) . . ?
O23 W9 O12 104.0(5) . . ?
O17 W9 O12 85.7(4) . . ?
O23 W9 O20 98.5(5) . . ?
O17 W9 O20 89.7(4) . . ?
O12 W9 O20 157.5(4) . . ?
O23 W9 O22 98.3(5) . . ?
O17 W9 O22 158.0(4) . . ?
O12 W9 O22 87.9(5) . . ?
O20 W9 O22 88.2(5) . . ?
O23 W9 O1 167.2(5) . . ?
O17 W9 O1 85.9(4) . . ?
O12 W9 O1 84.8(4) . . ?
O20 W9 O1 72.8(4) . . ?
O22 W9 O1 72.5(4) . . ?
O23 W9 K1 30.3(4) . 2_677 ?
O17 W9 K1 134.0(3) . 2_677 ?
O12 W9 K1 101.7(3) . 2_677 ?
O20 W9 K1 97.3(3) . 2_677 ?
O22 W9 K1 67.9(3) . 2_677 ?
O1 W9 K1 139.5(2) . 2_677 ?
O30 W10 O36 102.9(5) . . ?
O30 W10 O24 103.4(6) . . ?
O36 W10 O24 86.0(5) . . ?
O30 W10 O8 99.0(6) . . ?
O36 W10 O8 88.9(4) . . ?
O24 W10 O8 157.6(5) . . ?
O30 W10 O14 98.3(5) . . ?
O36 W10 O14 158.8(5) . . ?
O24 W10 O14 88.3(5) . . ?
O8 W10 O14 88.6(4) . . ?
O30 W10 O3 168.3(5) . . ?
O36 W10 O3 85.9(4) . . ?
O24 W10 O3 84.8(4) . . ?
O8 W10 O3 73.1(4) . . ?
O14 W10 O3 73.2(4) . . ?
O38 W11 O33 102.9(5) . . ?
O38 W11 O35 101.8(5) . . ?
O33 W11 O35 84.9(4) . . ?
O38 W11 O21 99.7(5) . . ?
O33 W11 O21 89.8(4) . . ?
O35 W11 O21 158.5(5) . . ?
O38 W11 O8 99.4(5) . . ?
O33 W11 O8 157.7(5) . . ?
O35 W11 O8 89.4(4) . . ?
O21 W11 O8 87.6(4) . . ?
O38 W11 O3 168.4(5) . . ?
O33 W11 O3 85.8(4) . . ?
O35 W11 O3 86.4(4) . . ?
O21 W11 O3 72.4(4) . . ?
O8 W11 O3 72.3(4) . . ?
O28 W12 O27 101.9(6) . . ?
O28 W12 O15 103.3(5) . . ?
O27 W12 O15 86.8(4) . . ?
O28 W12 O25 99.3(5) . . ?
O27 W12 O25 158.7(5) . . ?
O15 W12 O25 89.5(4) . . ?
O28 W12 O11 97.7(5) . . ?
O27 W12 O11 88.8(4) . . ?
O15 W12 O11 158.9(4) . . ?
O25 W12 O11 87.2(4) . . ?
O28 W12 O2 168.4(4) . . ?
O27 W12 O2 85.7(4) . . ?
O15 W12 O2 85.7(4) . . ?
O25 W12 O2 73.1(4) . . ?
O11 W12 O2 73.5(4) . . ?
Si1 O1 W4 124.3(5) . . ?
Si1 O1 W9 124.5(5) . . ?
W4 O1 W9 92.3(3) . . ?
Si1 O1 W1 123.2(5) . . ?
W4 O1 W1 91.9(3) . . ?
W9 O1 W1 91.0(4) . . ?
Si1 O2 W6 124.3(5) . . ?
Si1 O2 W8 123.9(5) . . ?
W6 O2 W8 92.5(3) . . ?
Si1 O2 W12 123.6(5) . . ?
W6 O2 W12 91.6(3) . . ?
W8 O2 W12 91.5(3) . . ?
Si1 O3 W5 123.7(5) . . ?
Si1 O3 W10 124.4(5) . . ?
W5 O3 W10 92.2(3) . . ?
Si1 O3 W11 122.9(5) . . ?
W5 O3 W11 92.4(3) . . ?
W10 O3 W11 92.1(3) . . ?
Si1 O4 W3 124.6(5) . . ?
Si1 O4 W7 124.7(5) . . ?
W3 O4 W7 91.2(3) . . ?
Si1 O4 W2 124.0(5) . . ?
W3 O4 W2 91.3(3) . . ?
W7 O4 W2 91.1(3) . . ?
W3 O5 W2 119.9(5) . . ?
W7 O7 W3 122.6(6) . . ?
W10 O8 W11 122.6(6) . . ?
W8 O11 W12 121.3(5) . . ?
W5 O12 W9 150.8(6) . . ?
W1 O13 W4 122.0(5) . . ?
W5 O14 W10 120.8(5) . . ?
W3 O15 W12 149.8(6) . . ?
W7 O16 W2 123.2(6) . . ?
W8 O17 W9 151.3(6) . . ?
W8 O18 W6 122.3(5) . . ?
W8 O18 Ag4 130.8(5) . . ?
W6 O18 Ag4 106.4(4) . . ?
W1 O20 W9 123.7(6) . . ?
W11 O21 W5 122.5(5) . . ?
W4 O22 W9 122.2(5) . . ?
W9 O23 K1 129.2(6) . 2_677 ?
W4 O24 W10 150.7(6) . . ?
W12 O25 W6 121.7(5) . . ?
W12 O27 W1 150.2(6) . . ?
W4 O29 W2 149.7(6) . . ?
W1 O31 W3 150.0(6) . . ?
W11 O33 W6 150.7(5) . . ?
W8 O34 Ag2 162.5(6) . . ?
W11 O35 W7 151.5(6) . . ?
W2 O36 W10 150.5(6) . . ?
W6 O37 W7 150.3(6) . . ?
W8 O39 W5 148.8(6) . . ?
N13 Ag1 N10 175.7(6) . . ?
N9 Ag2 N11 145.9(5) . . ?
N9 Ag2 O34 122.6(5) . . ?
N11 Ag2 O34 90.6(4) . . ?
N7 Ag3 N7 180.0 2_686 . ?
N4 Ag4 N4 180.0 2_676 . ?
N4 Ag4 O18 91.0(4) 2_676 2_676 ?
N4 Ag4 O18 89.0(4) . 2_676 ?
N4 Ag4 O18 89.0(4) 2_676 . ?
N4 Ag4 O18 91.0(4) . . ?
O18 Ag4 O18 180.0 2_676 . ?
N1 Ag5 N5 171.1(5) . . ?
N1 C1 N2 115.6(17) . . ?
N1 C1 C2 37.7(9) . . ?
N2 C1 C2 78.0(12) . . ?
N1 C1 H1A 122.2 . . ?
N2 C1 H1A 122.2 . . ?
C2 C1 H1A 159.7 . . ?
N1 C2 N3 111.7(18) . . ?
N1 C2 C1 39.2(10) . . ?
N3 C2 C1 72.7(12) . . ?
N1 C2 H2A 124.1 . . ?
N3 C2 H2A 124.1 . . ?
C1 C2 H2A 162.9 . . ?
N3 C3 C4 113.6(17) . . ?
N3 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
N3 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C9 115(2) . . ?
C5 C4 C3 123(2) . . ?
C9 C4 C3 121.9(19) . . ?
C4 C5 C6 124(2) . . ?
C4 C5 H5A 117.9 . . ?
C6 C5 H5A 117.9 . . ?
C7 C6 C5 117(2) . . ?
C7 C6 H6A 121.3 . . ?
C5 C6 H6A 121.3 . . ?
C6 C7 C8 125(3) . . ?
C6 C7 H7A 117.4 . . ?
C8 C7 H7A 117.4 . . ?
C7 C8 C9 118(2) . . ?
C7 C8 H8A 121.1 . . ?
C9 C8 H8A 121.1 . . ?
C8 C9 C4 119(2) . . ?
C8 C9 H9A 120.3 . . ?
C4 C9 H9A 120.3 . . ?
N5 C10 N4 113.6(15) . . ?
N5 C10 H10A 123.2 . . ?
N4 C10 H10A 123.2 . . ?
N4 C11 N6 110.0(16) . . ?
N4 C11 H11A 125.0 . . ?
N6 C11 H11A 125.0 . . ?
N6 C12 C13 113.8(15) . . ?
N6 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
N6 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C18 118(2) . . ?
C14 C13 C12 119.3(19) . . ?
C18 C13 C12 122.2(19) . . ?
C13 C14 C15 122(2) . . ?
C13 C14 H14A 119.2 . . ?
C15 C14 H14A 119.2 . . ?
C16 C15 C14 117(2) . . ?
C16 C15 H15A 121.5 . . ?
C14 C15 H15A 121.5 . . ?
C15 C16 C17 127(2) . . ?
C15 C16 H16A 116.4 . . ?
C17 C16 H16A 116.4 . . ?
C16 C17 C18 117(2) . . ?
C16 C17 H17A 121.3 . . ?
C18 C17 H17A 121.3 . . ?
C13 C18 C17 118(2) . . ?
C13 C18 H18A 121.0 . . ?
C17 C18 H18A 121.0 . . ?
N9 C19 N7 118(2) . . ?
N9 C19 C20 77.6(16) . . ?
N7 C19 C20 40.5(11) . . ?
N9 C19 H19A 121.0 . . ?
N7 C19 H19A 121.0 . . ?
C20 C19 H19A 161.5 . . ?
N8 C20 N7 109(2) . . ?
N8 C20 C19 69.8(15) . . ?
N7 C20 C19 39.4(11) . . ?
N8 C20 H20A 125.4 . . ?
N7 C20 H20A 125.4 . . ?
C19 C20 H20A 164.7 . . ?
C22 C21 N8 108.6(19) . . ?
C22 C21 H21A 110.0 . . ?
N8 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
N8 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 117.5(17) . . ?
C27 C22 C21 122.3(17) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C22 C27 H27A 120.0 . . ?
N12 C28 N10 111.8(19) . . ?
N12 C28 H28A 124.1 . . ?
N10 C28 H28A 124.1 . . ?
N11 C29 N10 113.4(16) . . ?
N11 C29 H29A 123.3 . . ?
N10 C29 H29A 123.3 . . ?
N12 C30 C31 112.3(18) . . ?
N12 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
N12 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C36 119(2) . . ?
C32 C31 C30 117(2) . . ?
C36 C31 C30 123.9(18) . . ?
C33 C32 C31 121(2) . . ?
C33 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
C34 C33 C32 119(2) . . ?
C34 C33 H33A 120.6 . . ?
C32 C33 H33A 120.6 . . ?
C33 C34 C35 126(3) . . ?
C33 C34 H34A 117.1 . . ?
C35 C34 H34A 117.1 . . ?
C36 C35 C34 110(2) . . ?
C36 C35 H35A 125.0 . . ?
C34 C35 H35A 125.0 . . ?
C31 C36 C35 125(2) . . ?
C31 C36 H36A 117.6 . . ?
C35 C36 H36A 117.6 . . ?
N14 C37 N13 113.8(16) . . ?
N14 C37 K1 38.3(8) . . ?
N13 C37 K1 151.1(13) . . ?
N14 C37 H37A 123.1 . . ?
N13 C37 H37A 123.1 . . ?
K1 C37 H37A 85.2 . . ?
N15 C38 N13 112.0(16) . . ?
N15 C38 H38A 124.0 . . ?
N13 C38 H38A 124.0 . . ?
N15 C39 C40 114.0(16) . . ?
N15 C39 H39A 108.7 . . ?
C40 C39 H39A 108.7 . . ?
N15 C39 H39B 108.7 . . ?
C40 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C45 C40 C41 118(2) . . ?
C45 C40 C39 120.2(19) . . ?
C41 C40 C39 122.2(18) . . ?
C42 C41 C40 121(2) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C43 C42 C41 121(2) . . ?
C43 C42 H42A 119.4 . . ?
C41 C42 H42A 119.4 . . ?
C42 C43 C44 123(2) . . ?
C42 C43 H43A 118.3 . . ?
C44 C43 H43A 118.3 . . ?
C43 C44 C45 116(2) . . ?
C43 C44 H44A 121.9 . . ?
C45 C44 H44A 121.9 . . ?
C40 C45 C44 121(2) . . ?
C40 C45 H45A 119.5 . . ?
C44 C45 H45A 119.5 . . ?
C2 N1 C1 103.2(15) . . ?
C2 N1 Ag5 132.5(12) . . ?
C1 N1 Ag5 124.1(12) . . ?
C1 N2 N3 99.9(14) . . ?
C2 N3 N2 109.4(14) . . ?
C2 N3 C3 132.8(16) . . ?
N2 N3 C3 117.8(14) . . ?
C11 N4 C10 103.6(15) . . ?
C11 N4 Ag4 128.9(12) . . ?
C10 N4 Ag4 127.5(12) . . ?
C10 N5 N6 104.3(12) . . ?
C10 N5 Ag5 126.0(10) . . ?
N6 N5 Ag5 129.7(10) . . ?
C11 N6 N5 108.5(14) . . ?
C11 N6 C12 129.2(15) . . ?
N5 N6 C12 122.3(13) . . ?
C19 N7 C20 100.1(17) . . ?
C19 N7 Ag3 131.4(14) . . ?
C20 N7 Ag3 127.1(13) . . ?
N9 N8 C20 111.9(19) . . ?
N9 N8 C21 124.1(16) . . ?
C20 N8 C21 123(2) . . ?
C19 N9 N8 100.6(16) . . ?
C19 N9 Ag2 127.2(16) . . ?
N8 N9 Ag2 129.4(13) . . ?
C28 N10 C29 102.5(15) . . ?
C28 N10 Ag1 130.0(13) . . ?
C29 N10 Ag1 126.8(11) . . ?
C29 N11 N12 102.0(13) . . ?
C29 N11 Ag2 129.2(13) . . ?
N12 N11 Ag2 126.9(9) . . ?
C28 N12 N11 110.2(14) . . ?
C28 N12 C30 130.1(17) . . ?
N11 N12 C30 119.7(14) . . ?
C37 N13 C38 100.4(14) . . ?
C37 N13 Ag1 129.3(13) . . ?
C38 N13 Ag1 130.3(12) . . ?
C37 N14 N15 104.9(13) . . ?
C37 N14 K1 120.4(12) . . ?
N15 N14 K1 134.1(11) . . ?
C38 N15 N14 108.9(15) . . ?
C38 N15 C39 129.2(15) . . ?
N14 N15 C39 121.8(13) . . ?
C38 N15 K1 136.9(12) . . ?
N14 N15 K1 28.7(7) . . ?
C39 N15 K1 93.3(9) . . ?
N14 K1 O23 122.2(5) . 2_677 ?
N14 K1 C37 21.3(5) . . ?
O23 K1 C37 136.4(5) 2_677 . ?
N14 K1 N15 17.2(5) . . ?
O23 K1 N15 107.2(4) 2_677 . ?
C37 K1 N15 38.3(4) . . ?
N14 K1 W9 103.1(5) . 2_677 ?
O23 K1 W9 20.5(3) 2_677 2_677 ?
C37 K1 W9 115.9(4) . 2_677 ?
N15 K1 W9 89.7(3) . 2_677 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         6.004
_refine_diff_density_min         -3.746
_refine_diff_density_rms         0.422
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.024 0.932 0.521 32 14 ' '
2 -0.027 0.074 0.477 29 14 ' '
3 0.500 0.335 1.000 591 236 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_compound-4
_database_code_depnum_ccdc_archive 'CCDC 1038616'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C144 H144 Cu4 Mo16 N48 O52'
_chemical_formula_weight         5168.27

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   40.176(3)
_cell_length_b                   16.4092(11)
_cell_length_c                   27.2229(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2830(10)
_cell_angle_gamma                90.00
_cell_volume                     17712(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10192
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'

_exptl_special_details           
; 
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            83214
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.1006
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25.00
_reflns_number_total             31218
_reflns_number_gt                16664
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
 During the new refinements of compound 4, the restraint command 'ISOR' was used to refine the non-H atoms with ADP problems. These atoms are as follows: N32, C3, C57 and C91. 
The soft restraints of SIMU were applied on the disordered atoms to keep their geometries and atomic displacement parameters reasonable. During the refinement of compound 4, 
command 'SIMU' was used to atoms $C, $N and $H to restraint these atoms with similar thermal parameters.
 The command 'delu' was used to solve the non-H atoms with 'Large Hirshfeld Difference...' problems. These atoms are as follows: N1, C1, N3, C3, N31 and C91.
Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         31218
_refine_ls_number_parameters     2380
_refine_ls_number_restraints     3303
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.1765
_refine_ls_wR_factor_gt          0.1526
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.89204(2) 0.27019(5) 0.98174(3) 0.0236(2) Uani 1 1 d . . .
O1 O 0.84359(15) 0.0532(4) 0.8861(2) 0.0298(16) Uani 1 1 d . . .
Cu1 Cu 1.12545(3) -0.23200(8) 0.87488(5) 0.0390(3) Uani 1 1 d . . .
C1 C 1.0566(3) -0.2526(8) 0.8122(5) 0.073(3) Uani 1 1 d U . .
H1A H 1.0642 -0.2682 0.7830 0.087 Uiso 1 1 calc RU . .
N1 N 1.0761(2) -0.2389(6) 0.8558(4) 0.0487(19) Uani 1 1 d U . .
Mo2 Mo 0.83115(2) 0.15085(5) 0.91733(3) 0.0246(2) Uani 1 1 d . . .
O2 O 0.86599(16) 0.1252(4) 0.7695(2) 0.0301(16) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.0000 1.0000 0.0316(4) Uani 1 2 d S . .
C2 C 1.0534(3) -0.2149(8) 0.8844(5) 0.064(3) Uani 1 1 d U . .
H2A H 1.0596 -0.2029 0.9180 0.077 Uiso 1 1 calc RU . .
N2 N 1.0222(3) -0.2096(7) 0.8619(4) 0.074(3) Uani 1 1 d U . .
Mo3 Mo 0.91024(2) 0.18769(5) 0.88207(3) 0.0243(2) Uani 1 1 d . . .
O3 O 0.88647(16) 0.3849(4) 0.9823(2) 0.0322(17) Uani 1 1 d . . .
Cu3 Cu 0.62960(3) -0.26100(7) 0.87091(5) 0.0350(3) Uani 1 1 d . . .
N3 N 1.0255(3) -0.2408(7) 0.8169(5) 0.080(3) Uani 1 1 d U . .
C3 C 0.9962(4) -0.2374(10) 0.7754(6) 0.105(3) Uani 1 1 d U . .
H3A H 1.0008 -0.2729 0.7488 0.126 Uiso 1 1 calc RU . .
H3B H 0.9941 -0.1823 0.7624 0.126 Uiso 1 1 calc RU . .
Mo4 Mo 0.84985(2) 0.05772(5) 0.81840(3) 0.0276(2) Uani 1 1 d . . .
O4 O 0.86453(18) -0.0355(4) 0.8074(3) 0.046(2) Uani 1 1 d . . .
Cu4 Cu 0.75223(3) 0.00013(7) 0.74917(5) 0.0323(3) Uani 1 1 d . . .
N4 N 1.1308(2) -0.3534(5) 0.8762(3) 0.0387(18) Uani 1 1 d U . .
C4 C 0.9629(4) -0.2625(12) 0.7905(7) 0.103(3) Uani 1 1 d U . .
Mo5 Mo 0.90379(2) 0.44729(5) 0.93168(3) 0.0297(2) Uani 1 1 d . . .
O5 O 0.86172(15) 0.3419(4) 0.8096(2) 0.0251(15) Uani 1 1 d . . .
Cu5 Cu 1.0000 0.5000 1.0000 0.0340(4) Uani 1 2 d S . .
N5 N 1.1322(2) -0.4795(5) 0.8468(4) 0.050(2) Uani 1 1 d U . .
C5 C 0.9387(5) -0.2080(12) 0.7906(7) 0.116(3) Uani 1 1 d U . .
H5A H 0.9427 -0.1540 0.7833 0.139 Uiso 1 1 calc RU . .
Mo6 Mo 0.91985(2) 0.36057(5) 0.83017(3) 0.0303(2) Uani 1 1 d . . .
O6 O 0.90780(16) 0.4548(4) 0.8632(2) 0.0314(16) Uani 1 1 d . . .
N6 N 1.1422(2) -0.4790(6) 0.8958(4) 0.051(2) Uani 1 1 d U . .
C6 C 0.9058(5) -0.2310(12) 0.8020(7) 0.120(3) Uani 1 1 d U . .
H6A H 0.8886 -0.1938 0.8038 0.144 Uiso 1 1 calc RU . .
C7 C 0.9030(5) -0.3055(12) 0.8090(7) 0.115(3) Uani 1 1 d U . .
H7A H 0.8813 -0.3236 0.8110 0.138 Uiso 1 1 calc RU . .
Mo7 Mo 0.85710(2) 0.23908(5) 0.77101(3) 0.0273(2) Uani 1 1 d . . .
O7 O 0.88873(15) 0.1696(3) 0.9410(2) 0.0233(15) Uani 1 1 d . . .
N7 N 1.1748(2) -0.2113(5) 0.8849(3) 0.0408(19) Uani 1 1 d U . .
C8 C 0.9255(5) -0.3597(12) 0.8138(7) 0.119(3) Uani 1 1 d U . .
H8A H 0.9212 -0.4125 0.8235 0.143 Uiso 1 1 calc RU . .
Mo8 Mo 0.84137(2) 0.32558(5) 0.86942(3) 0.0243(2) Uani 1 1 d . . .
O8 O 0.89250(19) 0.5433(4) 0.9448(3) 0.050(2) Uani 1 1 d . . .
N8 N 1.2254(3) -0.1660(7) 0.9189(4) 0.064(2) Uani 1 1 d U . .
Mo9 Mo 0.67639(2) -0.16915(5) 0.57869(3) 0.0247(2) Uani 1 1 d . . .
O9 O 0.91059(14) 0.2417(4) 0.8179(2) 0.0260(15) Uani 1 1 d . . .
N9 N 1.2214(2) -0.1530(6) 0.8709(4) 0.050(2) Uani 1 1 d U . .
C9 C 0.9574(5) -0.3367(12) 0.8039(7) 0.118(3) Uani 1 1 d U . .
H9A H 0.9747 -0.3748 0.8068 0.141 Uiso 1 1 calc RU . .
Mo10 Mo 0.58883(2) -0.37657(5) 0.66823(3) 0.0290(2) Uani 1 1 d . . .
O10 O 0.83993(14) 0.2690(3) 0.9321(2) 0.0241(15) Uani 1 1 d . . .
C10 C 1.1416(3) -0.4037(8) 0.9129(5) 0.066(3) Uani 1 1 d U . .
H10A H 1.1479 -0.3885 0.9460 0.080 Uiso 1 1 calc RU . .
N10 N 1.1207(2) -0.1105(5) 0.8801(3) 0.0393(18) Uani 1 1 d U . .
Mo11 Mo 0.65776(2) -0.06852(5) 0.67787(3) 0.0260(2) Uani 1 1 d . . .
O11 O 0.80016(16) 0.3284(4) 0.8452(2) 0.0370(18) Uani 1 1 d . . .
C11 C 1.1253(3) -0.4037(7) 0.8370(5) 0.058(3) Uani 1 1 d U . .
H11A H 1.1171 -0.3853 0.8050 0.070 Uiso 1 1 calc RU . .
N11 N 1.1142(2) 0.0222(6) 0.8630(4) 0.054(2) Uani 1 1 d U . .
Mo12 Mo 0.61158(2) -0.28477(5) 0.51297(3) 0.0232(2) Uani 1 1 d . . .
O12 O 0.80838(16) 0.0560(4) 0.7915(2) 0.0339(17) Uani 1 1 d . . .
C12 C 1.1535(4) -0.5549(8) 0.9218(6) 0.083(3) Uani 1 1 d U . .
H12A H 1.1583 -0.5446 0.9573 0.100 Uiso 1 1 calc RU . .
H12B H 1.1742 -0.5727 0.9112 0.100 Uiso 1 1 calc RU . .
N12 N 1.1281(2) 0.0111(5) 0.9108(4) 0.045(2) Uani 1 1 d U . .
Mo13 Mo 0.59900(2) -0.46109(5) 0.56301(3) 0.0268(2) Uani 1 1 d . . .
O13 O 0.96103(16) 0.3498(4) 0.8553(3) 0.0423(19) Uani 1 1 d . . .
C13 C 1.1280(4) -0.6213(9) 0.9120(6) 0.081(2) Uani 1 1 d U . .
N13 N 0.4886(2) -0.1191(5) 0.9914(3) 0.0315(18) Uani 1 1 d U . .
Mo14 Mo 0.65292(2) -0.25612(5) 0.72287(3) 0.0247(2) Uani 1 1 d . . .
O14 O 0.95193(15) 0.1862(4) 0.9066(2) 0.0326(17) Uani 1 1 d . . .
C14 C 1.1283(4) -0.6698(9) 0.8715(6) 0.087(3) Uani 1 1 d U . .
H14A H 1.1441 -0.6601 0.8507 0.104 Uiso 1 1 calc RU . .
N14 N 0.4847(2) -0.2509(5) 0.9968(3) 0.0328(19) Uani 1 1 d U . .
Mo15 Mo 0.59717(2) -0.20355(5) 0.61490(3) 0.0217(2) Uani 1 1 d . . .
O15 O 0.82847(17) 0.1142(4) 0.9742(2) 0.0374(18) Uani 1 1 d . . .
C15 C 1.1055(4) -0.7332(9) 0.8606(6) 0.093(3) Uani 1 1 d U . .
H15A H 1.1059 -0.7651 0.8324 0.112 Uiso 1 1 calc RU . .
N15 N 0.4620(2) -0.2295(5) 0.9559(3) 0.044(2) Uani 1 1 d U . .
Mo16 Mo 0.66538(2) -0.34534(5) 0.62251(3) 0.0232(2) Uani 1 1 d . . .
O16 O 0.92066(18) 0.3946(4) 0.7716(3) 0.047(2) Uani 1 1 d . . .
C16 C 1.0841(4) -0.7476(10) 0.8893(7) 0.097(3) Uani 1 1 d U . .
H16A H 1.0686 -0.7893 0.8806 0.117 Uiso 1 1 calc RU . .
N16 N 0.5190(2) -0.0054(5) 0.9366(3) 0.0319(18) Uani 1 1 d U . .
O17 O 0.79042(16) 0.1616(4) 0.8892(2) 0.0328(17) Uani 1 1 d . . .
C17 C 1.0825(4) -0.7069(9) 0.9306(6) 0.093(3) Uani 1 1 d U . .
H17A H 1.0672 -0.7214 0.9512 0.112 Uiso 1 1 calc RU . .
N17 N 0.5300(2) 0.0186(5) 0.8623(3) 0.038(2) Uani 1 1 d U . .
O18 O 0.85228(15) 0.2031(3) 0.8507(2) 0.0237(15) Uani 1 1 d . . .
C18 C 1.1048(4) -0.6407(9) 0.9427(6) 0.091(3) Uani 1 1 d U . .
H18A H 1.1039 -0.6102 0.9713 0.109 Uiso 1 1 calc RU . .
N18 N 0.5511(2) -0.0423(5) 0.8802(3) 0.0431(18) Uani 1 1 d U . .
O19 O 0.89897(15) 0.3091(3) 0.9009(2) 0.0240(15) Uani 1 1 d . . .
C19 C 1.1909(3) -0.1794(7) 0.8519(5) 0.061(2) Uani 1 1 d U . .
H19A H 1.1820 -0.1756 0.8183 0.073 Uiso 1 1 calc RU . .
N19 N 0.5802(2) -0.2622(5) 0.8439(3) 0.0430(19) Uani 1 1 d U . .
O20 O 0.87384(16) 0.2410(4) 1.0317(2) 0.0335(17) Uani 1 1 d . . .
C20 C 1.1978(3) -0.2023(8) 0.9267(5) 0.060(3) Uani 1 1 d U . .
H20A H 1.1944 -0.2202 0.9579 0.072 Uiso 1 1 calc RU . .
N20 N 0.5316(3) -0.2758(7) 0.7914(4) 0.068(3) Uani 1 1 d U . .
O21 O 0.85023(16) 0.4222(4) 0.8948(2) 0.0337(17) Uani 1 1 d . . .
C21 C 1.2456(3) -0.1102(8) 0.8460(5) 0.074(2) Uani 1 1 d U . .
H21A H 1.2497 -0.0567 0.8610 0.088 Uiso 1 1 calc RU . .
H21B H 1.2359 -0.1024 0.8114 0.088 Uiso 1 1 calc RU . .
N21 N 0.5272(3) -0.2801(7) 0.8397(4) 0.069(3) Uani 1 1 d U . .
O22 O 0.81499(16) 0.2418(4) 0.7530(2) 0.0371(17) Uani 1 1 d . . .
C22 C 1.2783(3) -0.1533(9) 0.8485(5) 0.068(2) Uani 1 1 d U . .
N22 N 0.6280(2) -0.3819(5) 0.8782(3) 0.0359(18) Uani 1 1 d U . .
O23 O 0.87323(16) 0.2694(4) 0.7197(2) 0.0359(17) Uani 1 1 d . . .
C23 C 1.3077(3) -0.1090(9) 0.8571(5) 0.071(2) Uani 1 1 d U . .
H23A H 1.3072 -0.0530 0.8624 0.085 Uiso 1 1 calc RU . .
N23 N 0.6387(2) -0.5039(5) 0.9070(3) 0.039(2) Uani 1 1 d U . .
O24 O 0.94577(16) 0.4421(4) 0.9553(2) 0.0351(17) Uani 1 1 d . . .
C24 C 1.3383(4) -0.1490(9) 0.8579(5) 0.077(2) Uani 1 1 d U . .
H24A H 1.3583 -0.1194 0.8636 0.092 Uiso 1 1 calc RU . .
N24 N 0.6142(2) -0.5153(5) 0.8666(3) 0.048(2) Uani 1 1 d U . .
O25 O 0.93403(15) 0.2639(4) 1.0026(2) 0.0305(16) Uani 1 1 d . . .
C25 C 1.3393(4) -0.2285(9) 0.8507(5) 0.074(3) Uani 1 1 d U . .
H25A H 1.3602 -0.2540 0.8524 0.089 Uiso 1 1 calc RU . .
N25 N 0.6804(2) -0.2649(5) 0.8877(3) 0.0363(17) Uani 1 1 d U . .
O26 O 0.90180(16) 0.0906(4) 0.8575(2) 0.0329(17) Uani 1 1 d . . .
C26 C 1.3108(3) -0.2741(9) 0.8408(5) 0.076(2) Uani 1 1 d U . .
H26A H 1.3119 -0.3296 0.8345 0.091 Uiso 1 1 calc RU . .
N26 N 0.7336(2) -0.2741(5) 0.9293(3) 0.046(2) Uani 1 1 d U . .
O27 O 0.69957(16) -0.0603(4) 0.7063(2) 0.0346(17) Uani 1 1 d . . .
C27 C 1.2802(3) -0.2367(8) 0.8403(5) 0.071(2) Uani 1 1 d U . .
H27A H 1.2605 -0.2675 0.8344 0.086 Uiso 1 1 calc RU . .
N27 N 0.7329(2) -0.2882(5) 0.8801(3) 0.0409(19) Uani 1 1 d U . .
O28 O 0.61603(15) -0.4001(3) 0.5112(2) 0.0265(16) Uani 1 1 d . . .
C28 C 1.1098(3) -0.0528(7) 0.8458(5) 0.055(3) Uani 1 1 d U . .
H28A H 1.1001 -0.0648 0.8132 0.066 Uiso 1 1 calc RU . .
N28 N 0.6305(2) -0.1402(5) 0.8645(3) 0.0362(17) Uani 1 1 d U . .
O29 O 0.64719(15) -0.3597(4) 0.6845(2) 0.0286(16) Uani 1 1 d . . .
C29 C 1.1326(3) -0.0664(7) 0.9201(5) 0.052(2) Uani 1 1 d U . .
H29A H 1.1426 -0.0879 0.9505 0.063 Uiso 1 1 calc RU . .
N29 N 0.6383(2) -0.0111(5) 0.8728(3) 0.0389(18) Uani 1 1 d U . .
O30 O 0.66528(16) -0.0704(3) 0.6116(2) 0.0300(16) Uani 1 1 d . . .
C30 C 1.1382(3) 0.0790(7) 0.9443(5) 0.059(2) Uani 1 1 d U . .
H30A H 1.1373 0.0614 0.9781 0.071 Uiso 1 1 calc RU . .
H30B H 1.1219 0.1226 0.9365 0.071 Uiso 1 1 calc RU . .
N30 N 0.6266(2) -0.0216(5) 0.8244(3) 0.0439(19) Uani 1 1 d U . .
O31 O 0.64451(16) -0.1423(4) 0.7245(2) 0.0299(16) Uani 1 1 d . . .
C31 C 1.1729(3) 0.1127(7) 0.9424(5) 0.058(2) Uani 1 1 d U . .
N31 N 0.7748(2) -0.1045(6) 0.7372(4) 0.053(2) Uani 1 1 d U . .
O32 O 0.61643(15) -0.1862(3) 0.5539(2) 0.0227(15) Uani 1 1 d . . .
C32 C 1.1812(3) 0.1880(7) 0.9605(5) 0.061(2) Uani 1 1 d U . .
H32A H 1.1649 0.2198 0.9721 0.073 Uiso 1 1 calc RU . .
N32 N 0.8147(3) -0.1955(7) 0.7284(5) 0.099(3) Uani 1 1 d U . .
O33 O 0.59844(16) -0.4714(4) 0.6332(2) 0.0306(16) Uani 1 1 d . . .
C33 C 1.2135(3) 0.2187(8) 0.9621(5) 0.064(2) Uani 1 1 d U . .
H33A H 1.2189 0.2702 0.9754 0.077 Uiso 1 1 calc RU . .
N33 N 0.7865(2) -0.2218(6) 0.7072(4) 0.054(2) Uani 1 1 d U . .
O34 O 0.59942(14) -0.2581(3) 0.6792(2) 0.0227(15) Uani 1 1 d . . .
C34 C 1.2368(3) 0.1744(8) 0.9446(5) 0.064(2) Uani 1 1 d U . .
H34A H 1.2582 0.1959 0.9444 0.077 Uiso 1 1 calc RU . .
N34 N 0.7429(2) -0.0372(5) 0.8158(3) 0.0345(17) Uani 1 1 d U . .
O35 O 0.60763(18) -0.5584(4) 0.5476(3) 0.0393(18) Uani 1 1 d . . .
C35 C 1.2292(3) 0.0961(7) 0.9267(5) 0.061(2) Uani 1 1 d U . .
H35A H 1.2457 0.0638 0.9163 0.073 Uiso 1 1 calc RU . .
N35 N 0.7439(2) -0.0372(5) 0.8948(3) 0.0360(19) Uani 1 1 d U . .
O36 O 0.59002(19) -0.4125(4) 0.7264(3) 0.046(2) Uani 1 1 d . . .
C36 C 1.1970(3) 0.0670(7) 0.9245(5) 0.057(2) Uani 1 1 d U . .
H36A H 1.1914 0.0160 0.9108 0.069 Uiso 1 1 calc RU . .
N36 N 0.7160(2) -0.0790(5) 0.8762(3) 0.0422(16) Uani 1 1 d U . .
O37 O 0.69570(16) -0.2583(4) 0.7398(2) 0.0331(17) Uani 1 1 d . . .
C37 C 0.5000(3) -0.1849(6) 1.0167(4) 0.041(2) Uani 1 1 d U . .
H37A H 0.5165 -0.1846 1.0449 0.049 Uiso 1 1 calc RU . .
N37 N 0.7287(2) 0.1066(5) 0.7649(3) 0.0342(17) Uani 1 1 d U . .
O38 O 0.64149(19) 0.0246(4) 0.6876(3) 0.046(2) Uani 1 1 d . . .
C38 C 0.4650(3) -0.1489(7) 0.9542(4) 0.049(2) Uani 1 1 d U . .
H38A H 0.4523 -0.1162 0.9303 0.059 Uiso 1 1 calc RU . .
N38 N 0.7194(2) 0.2121(5) 0.8069(3) 0.0348(19) Uani 1 1 d U . .
O39 O 0.71789(16) -0.1779(4) 0.6038(3) 0.0377(18) Uani 1 1 d . . .
C39 C 0.4872(3) -0.3348(6) 1.0131(4) 0.052(2) Uani 1 1 d U . .
H39A H 0.4649 -0.3540 1.0171 0.062 Uiso 1 1 calc RU . .
H39B H 0.5014 -0.3376 1.0454 0.062 Uiso 1 1 calc RU . .
N39 N 0.6894(2) 0.1750(5) 0.7957(3) 0.041(2) Uani 1 1 d U . .
O40 O 0.70693(15) -0.3529(4) 0.6437(2) 0.0346(17) Uani 1 1 d . . .
C40 C 0.5013(3) -0.3903(7) 0.9778(5) 0.054(2) Uani 1 1 d U . .
N40 N 0.7593(2) 0.0423(5) 0.6835(3) 0.0415(19) Uani 1 1 d U . .
O41 O 0.54750(16) -0.3617(4) 0.6460(3) 0.0421(19) Uani 1 1 d . . .
C41 C 0.5348(3) -0.3980(7) 0.9789(5) 0.055(2) Uani 1 1 d U . .
H41A H 0.5494 -0.3676 1.0017 0.067 Uiso 1 1 calc RU . .
N41 N 0.7765(3) 0.1183(6) 0.6245(4) 0.057(2) Uani 1 1 d U . .
O42 O 0.60734(15) -0.3252(3) 0.5939(2) 0.0245(15) Uani 1 1 d . . .
C42 C 0.5479(3) -0.4508(7) 0.9468(5) 0.059(2) Uani 1 1 d U . .
H42A H 0.5711 -0.4550 0.9479 0.071 Uiso 1 1 calc RU . .
N42 N 0.7464(2) 0.0841(6) 0.6073(4) 0.052(2) Uani 1 1 d U . .
O43 O 0.55652(16) -0.4515(4) 0.5428(2) 0.0331(17) Uani 1 1 d . . .
C43 C 0.5271(3) -0.4950(7) 0.9145(5) 0.065(2) Uani 1 1 d U . .
H43A H 0.5360 -0.5291 0.8925 0.077 Uiso 1 1 calc RU . .
N43 N 1.0531(2) 0.5538(6) 0.8834(4) 0.055(2) Uani 1 1 d U . .
O44 O 0.63861(15) -0.2840(4) 0.7762(2) 0.0298(16) Uani 1 1 d . . .
C44 C 0.4928(3) -0.4915(7) 0.9128(5) 0.064(2) Uani 1 1 d U . .
H44A H 0.4784 -0.5232 0.8903 0.077 Uiso 1 1 calc RU . .
N44 N 1.0215(2) 0.5078(5) 0.9390(3) 0.041(2) Uani 1 1 d U . .
O45 O 0.65410(16) -0.4406(4) 0.5964(2) 0.0314(17) Uani 1 1 d . . .
C45 C 0.4801(3) -0.4394(7) 0.9456(5) 0.060(2) Uani 1 1 d U . .
H45A H 0.4570 -0.4378 0.9459 0.072 Uiso 1 1 calc RU . .
N45 N 1.0387(2) 0.4794(5) 0.8694(3) 0.048(2) Uani 1 1 d U . .
O46 O 0.67730(16) -0.1322(4) 0.5205(2) 0.0339(17) Uani 1 1 d . . .
C46 C 0.5432(3) -0.0568(7) 0.9243(4) 0.051(2) Uani 1 1 d U . .
H46A H 0.5530 -0.0980 0.9451 0.062 Uiso 1 1 calc RU . .
N46 N 1.0146(2) 0.2535(5) 1.0191(4) 0.045(2) Uani 1 1 d U . .
O47 O 0.55556(15) -0.2022(4) 0.5937(2) 0.0330(17) Uani 1 1 d . . .
C47 C 0.5119(3) 0.0403(7) 0.8959(4) 0.052(2) Uani 1 1 d U . .
H47A H 0.4960 0.0821 0.8919 0.062 Uiso 1 1 calc RU . .
N47 N 1.0387(2) 0.2775(6) 1.0562(4) 0.059(2) Uani 1 1 d U . .
O48 O 0.56940(15) -0.2781(4) 0.4922(2) 0.0319(16) Uani 1 1 d . . .
C48 C 0.5312(3) 0.0564(8) 0.8129(5) 0.068(2) Uani 1 1 d U . .
H48A H 0.5163 0.1032 0.8086 0.082 Uiso 1 1 calc RU . .
H48B H 0.5539 0.0754 0.8118 0.082 Uiso 1 1 calc RU . .
N48 N 1.0158(2) 0.3845(5) 1.0120(4) 0.044(2) Uani 1 1 d U . .
O49 O 0.65636(15) -0.2228(3) 0.6426(2) 0.0239(15) Uani 1 1 d . . .
C49 C 0.5210(4) -0.0020(8) 0.7715(5) 0.065(2) Uani 1 1 d U . .
O50 O 0.66643(15) -0.2861(3) 0.5603(2) 0.0236(15) Uani 1 1 d . . .
C50 C 0.5443(4) -0.0401(8) 0.7495(5) 0.075(2) Uani 1 1 d U . .
H50A H 0.5669 -0.0272 0.7595 0.090 Uiso 1 1 calc RU . .
O51 O 0.62931(16) -0.2567(4) 0.4619(2) 0.0313(16) Uani 1 1 d . . .
C51 C 0.5358(4) -0.0981(9) 0.7121(5) 0.078(2) Uani 1 1 d U . .
H51A H 0.5518 -0.1239 0.6965 0.094 Uiso 1 1 calc RU . .
O52 O 0.60672(15) -0.1064(4) 0.6397(2) 0.0292(16) Uani 1 1 d . . .
C52 C 0.5034(4) -0.1134(9) 0.7009(6) 0.085(3) Uani 1 1 d U . .
H52A H 0.4974 -0.1557 0.6785 0.102 Uiso 1 1 calc RU . .
C53 C 0.4793(4) -0.0771(9) 0.7171(6) 0.084(2) Uani 1 1 d U . .
H53A H 0.4570 -0.0899 0.7046 0.101 Uiso 1 1 calc RU . .
C54 C 0.4871(4) -0.0177(9) 0.7539(5) 0.080(2) Uani 1 1 d U . .
H54A H 0.4701 0.0105 0.7662 0.097 Uiso 1 1 calc RU . .
C55 C 0.5558(3) -0.2686(8) 0.8709(5) 0.063(2) Uani 1 1 d U . .
H55A H 0.5582 -0.2657 0.9054 0.075 Uiso 1 1 calc RU . .
C56 C 0.5639(3) -0.2668(7) 0.7969(5) 0.059(2) Uani 1 1 d U . .
H56A H 0.5753 -0.2637 0.7698 0.071 Uiso 1 1 calc RU . .
C57 C 0.4929(4) -0.3114(9) 0.8498(5) 0.0809(19) Uani 1 1 d U . .
H57A H 0.4907 -0.3683 0.8400 0.097 Uiso 1 1 calc RU . .
H57B H 0.4927 -0.3089 0.8854 0.097 Uiso 1 1 calc RU . .
C58 C 0.4633(4) -0.2672(10) 0.8243(6) 0.079(2) Uani 1 1 d U . .
C59 C 0.4386(4) -0.3214(11) 0.8039(6) 0.092(3) Uani 1 1 d U . .
H59A H 0.4422 -0.3773 0.8043 0.111 Uiso 1 1 calc RU . .
C60 C 0.4076(4) -0.2872(11) 0.7827(6) 0.095(3) Uani 1 1 d U . .
H60A H 0.3891 -0.3192 0.7701 0.114 Uiso 1 1 calc RU . .
C61 C 0.4065(4) -0.2080(11) 0.7815(6) 0.093(3) Uani 1 1 d U . .
H61A H 0.3869 -0.1856 0.7637 0.112 Uiso 1 1 calc RU . .
C62 C 0.4288(4) -0.1561(11) 0.8019(6) 0.092(2) Uani 1 1 d U . .
H62A H 0.4245 -0.1004 0.8019 0.110 Uiso 1 1 calc RU . .
C63 C 0.4607(4) -0.1900(10) 0.8246(6) 0.088(2) Uani 1 1 d U . .
H63A H 0.4785 -0.1570 0.8387 0.106 Uiso 1 1 calc RU . .
C64 C 0.6459(3) -0.4259(7) 0.9129(4) 0.047(2) Uani 1 1 d U . .
H64A H 0.6616 -0.4048 0.9385 0.057 Uiso 1 1 calc RU . .
C65 C 0.6087(3) -0.4396(7) 0.8512(5) 0.050(2) Uani 1 1 d U . .
H65A H 0.5927 -0.4265 0.8237 0.060 Uiso 1 1 calc RU . .
C66 C 0.6544(3) -0.5739(7) 0.9363(4) 0.052(2) Uani 1 1 d U . .
H66A H 0.6777 -0.5606 0.9488 0.062 Uiso 1 1 calc RU . .
H66B H 0.6543 -0.6204 0.9142 0.062 Uiso 1 1 calc RU . .
C67 C 0.6377(3) -0.5981(7) 0.9789(4) 0.048(2) Uani 1 1 d U . .
C68 C 0.6301(3) -0.5427(7) 1.0130(4) 0.052(2) Uani 1 1 d U . .
H68A H 0.6343 -0.4877 1.0086 0.062 Uiso 1 1 calc RU . .
C69 C 0.6164(3) -0.5673(7) 1.0538(5) 0.055(2) Uani 1 1 d U . .
H69A H 0.6121 -0.5291 1.0773 0.066 Uiso 1 1 calc RU . .
C70 C 0.6092(3) -0.6467(7) 1.0600(5) 0.056(2) Uani 1 1 d U . .
H70A H 0.5997 -0.6631 1.0873 0.068 Uiso 1 1 calc RU . .
C71 C 0.6161(3) -0.7032(7) 1.0258(5) 0.057(2) Uani 1 1 d U . .
H71A H 0.6110 -0.7580 1.0295 0.068 Uiso 1 1 calc RU . .
C72 C 0.6305(3) -0.6779(7) 0.9863(5) 0.053(2) Uani 1 1 d U . .
H72A H 0.6356 -0.7164 0.9636 0.064 Uiso 1 1 calc RU . .
C73 C 0.7018(3) -0.2822(6) 0.8562(4) 0.045(2) Uani 1 1 d U . .
H73A H 0.6955 -0.2891 0.8220 0.054 Uiso 1 1 calc RU . .
C74 C 0.7015(3) -0.2589(6) 0.9318(4) 0.042(2) Uani 1 1 d U . .
H74A H 0.6941 -0.2452 0.9613 0.050 Uiso 1 1 calc RU . .
C75 C 0.7627(3) -0.3177(8) 0.8609(5) 0.068(2) Uani 1 1 d U . .
H75A H 0.7586 -0.3124 0.8249 0.081 Uiso 1 1 calc RU . .
H75B H 0.7654 -0.3753 0.8686 0.081 Uiso 1 1 calc RU . .
C76 C 0.7948(3) -0.2757(8) 0.8804(5) 0.065(2) Uani 1 1 d U . .
C77 C 0.7985(4) -0.1966(8) 0.8864(6) 0.078(2) Uani 1 1 d U . .
H77A H 0.7794 -0.1643 0.8786 0.093 Uiso 1 1 calc RU . .
C78 C 0.8288(4) -0.1574(9) 0.9036(6) 0.080(2) Uani 1 1 d U . .
H78A H 0.8297 -0.1009 0.9064 0.097 Uiso 1 1 calc RU . .
C79 C 0.8552(4) -0.2008(9) 0.9155(6) 0.083(3) Uani 1 1 d U . .
H79A H 0.8758 -0.1749 0.9251 0.099 Uiso 1 1 calc RU . .
C80 C 0.8543(4) -0.2790(9) 0.9147(6) 0.087(2) Uani 1 1 d U . .
H80A H 0.8734 -0.3092 0.9268 0.104 Uiso 1 1 calc RU . .
C81 C 0.8237(4) -0.3185(9) 0.8950(6) 0.082(2) Uani 1 1 d U . .
H81A H 0.8233 -0.3749 0.8920 0.098 Uiso 1 1 calc RU . .
C82 C 0.6401(3) -0.0812(7) 0.8966(4) 0.045(2) Uani 1 1 d U . .
H82A H 0.6470 -0.0881 0.9306 0.053 Uiso 1 1 calc RU . .
C83 C 0.6221(3) -0.0990(7) 0.8207(4) 0.049(2) Uani 1 1 d U . .
H83A H 0.6139 -0.1247 0.7908 0.059 Uiso 1 1 calc RU . .
C84 C 0.6492(3) 0.0700(7) 0.8912(5) 0.0549(16) Uani 1 1 d U . .
H84A H 0.6645 0.0922 0.8705 0.066 Uiso 1 1 calc RU . .
H84B H 0.6614 0.0652 0.9248 0.066 Uiso 1 1 calc RU . .
C85 C 0.6198(3) 0.1290(7) 0.8911(5) 0.053(2) Uani 1 1 d U . .
C86 C 0.5988(3) 0.1239(8) 0.9259(5) 0.060(2) Uani 1 1 d U . .
H86A H 0.6017 0.0828 0.9498 0.072 Uiso 1 1 calc RU . .
C87 C 0.5744(3) 0.1778(8) 0.9253(5) 0.064(2) Uani 1 1 d U . .
H87A H 0.5606 0.1740 0.9495 0.077 Uiso 1 1 calc RU . .
C88 C 0.5686(3) 0.2364(8) 0.8925(5) 0.070(2) Uani 1 1 d U . .
H88A H 0.5505 0.2715 0.8928 0.084 Uiso 1 1 calc RU . .
C89 C 0.5899(3) 0.2461(8) 0.8565(5) 0.070(2) Uani 1 1 d U . .
H89A H 0.5870 0.2888 0.8338 0.084 Uiso 1 1 calc RU . .
C90 C 0.6156(3) 0.1891(8) 0.8563(5) 0.063(2) Uani 1 1 d U . .
H90A H 0.6297 0.1921 0.8324 0.075 Uiso 1 1 calc RU . .
C91 C 0.8059(4) -0.1288(9) 0.7529(6) 0.090(3) Uani 1 1 d U . .
H91A H 0.8203 -0.1028 0.7782 0.108 Uiso 1 1 calc RU . .
C92 C 0.7644(3) -0.1672(7) 0.7116(5) 0.057(3) Uani 1 1 d U . .
H92 H 0.7420 -0.1730 0.6968 0.068 Uiso 1 1 calc RU . .
C93 C 0.7857(3) -0.2969(7) 0.6805(5) 0.066(2) Uani 1 1 d U . .
H93A H 0.8017 -0.2939 0.6574 0.079 Uiso 1 1 calc RU . .
H93B H 0.7634 -0.3038 0.6610 0.079 Uiso 1 1 calc RU . .
C94 C 0.7938(3) -0.3705(8) 0.7132(5) 0.066(2) Uani 1 1 d U . .
C95 C 0.8246(4) -0.4057(8) 0.7182(6) 0.079(2) Uani 1 1 d U . .
H95A H 0.8413 -0.3869 0.7011 0.095 Uiso 1 1 calc RU . .
C96 C 0.8299(4) -0.4748(9) 0.7521(6) 0.084(3) Uani 1 1 d U . .
H96A H 0.8512 -0.4979 0.7602 0.100 Uiso 1 1 calc RU . .
C97 C 0.8039(4) -0.5049(9) 0.7714(6) 0.087(3) Uani 1 1 d U . .
H97A H 0.8079 -0.5497 0.7925 0.105 Uiso 1 1 calc RU . .
C98 C 0.7723(4) -0.4742(8) 0.7622(5) 0.076(2) Uani 1 1 d U . .
H98A H 0.7544 -0.4981 0.7746 0.091 Uiso 1 1 calc RU . .
C99 C 0.7685(4) -0.4050(8) 0.7331(5) 0.073(2) Uani 1 1 d U . .
H99A H 0.7473 -0.3807 0.7268 0.088 Uiso 1 1 calc RU . .
C100 C 0.7167(3) -0.0788(7) 0.8286(4) 0.046(2) Uani 1 1 d U . .
H10B H 0.7006 -0.1050 0.8055 0.056 Uiso 1 1 calc RU . .
C101 C 0.7594(3) -0.0113(7) 0.8586(4) 0.0498(19) Uani 1 1 d U . .
H10C H 0.7789 0.0202 0.8626 0.060 Uiso 1 1 calc RU . .
C102 C 0.7534(3) -0.0236(7) 0.9481(4) 0.052(2) Uani 1 1 d U . .
H10D H 0.7763 -0.0029 0.9546 0.062 Uiso 1 1 calc RU . .
H10E H 0.7531 -0.0755 0.9652 0.062 Uiso 1 1 calc RU . .
C103 C 0.7304(3) 0.0356(7) 0.9694(4) 0.0493(19) Uani 1 1 d U . .
C104 C 0.7313(3) 0.1165(7) 0.9598(4) 0.0513(19) Uani 1 1 d U . .
H10F H 0.7458 0.1357 0.9390 0.062 Uiso 1 1 calc RU . .
C105 C 0.7114(3) 0.1704(8) 0.9798(4) 0.055(2) Uani 1 1 d U . .
H10G H 0.7125 0.2257 0.9727 0.067 Uiso 1 1 calc RU . .
C106 C 0.6898(3) 0.1428(8) 1.0103(4) 0.053(2) Uani 1 1 d U . .
H10H H 0.6766 0.1796 1.0247 0.064 Uiso 1 1 calc RU . .
C107 C 0.6878(3) 0.0619(7) 1.0196(4) 0.0505(19) Uani 1 1 d U . .
H10I H 0.6724 0.0430 1.0391 0.061 Uiso 1 1 calc RU . .
C108 C 0.7084(3) 0.0079(8) 1.0005(4) 0.052(2) Uani 1 1 d U . .
H10J H 0.7076 -0.0473 1.0082 0.062 Uiso 1 1 calc RU . .
C109 C 0.7433(3) 0.1711(6) 0.7893(4) 0.038(2) Uani 1 1 d U . .
H10K H 0.7661 0.1848 0.7932 0.045 Uiso 1 1 calc RU . .
C110 C 0.6967(3) 0.1119(6) 0.7708(4) 0.047(2) Uani 1 1 d U . .
H11B H 0.6806 0.0733 0.7581 0.056 Uiso 1 1 calc RU . .
C111 C 0.7238(3) 0.2806(6) 0.8417(5) 0.051(2) Uani 1 1 d U . .
H11C H 0.7477 0.2888 0.8526 0.061 Uiso 1 1 calc RU . .
H11D H 0.7139 0.2658 0.8708 0.061 Uiso 1 1 calc RU . .
C112 C 0.7087(3) 0.3596(7) 0.8221(5) 0.055(2) Uani 1 1 d U . .
C113 C 0.6888(3) 0.3726(7) 0.7793(5) 0.065(2) Uani 1 1 d U . .
H11E H 0.6837 0.3290 0.7575 0.078 Uiso 1 1 calc RU . .
C114 C 0.6751(3) 0.4488(8) 0.7652(5) 0.071(2) Uani 1 1 d U . .
H11F H 0.6615 0.4557 0.7345 0.085 Uiso 1 1 calc RU . .
C115 C 0.6817(3) 0.5112(8) 0.7958(5) 0.070(2) Uani 1 1 d U . .
H11G H 0.6724 0.5620 0.7867 0.084 Uiso 1 1 calc RU . .
C116 C 0.7022(3) 0.5021(8) 0.8412(5) 0.067(2) Uani 1 1 d U . .
H11H H 0.7067 0.5458 0.8630 0.081 Uiso 1 1 calc RU . .
C117 C 0.7159(3) 0.4252(7) 0.8534(5) 0.063(2) Uani 1 1 d U . .
H11I H 0.7303 0.4182 0.8834 0.075 Uiso 1 1 calc RU . .
C118 C 0.7363(3) 0.0403(8) 0.6416(4) 0.059(3) Uani 1 1 d U . .
H11J H 0.7162 0.0114 0.6379 0.071 Uiso 1 1 calc RU . .
C119 C 0.7825(3) 0.0911(7) 0.6701(4) 0.056(3) Uani 1 1 d U . .
H11K H 0.8020 0.1051 0.6918 0.067 Uiso 1 1 calc RU . .
C120 C 0.7278(3) 0.0998(9) 0.5570(5) 0.073(2) Uani 1 1 d U . .
H12C H 0.7244 0.1579 0.5521 0.088 Uiso 1 1 calc RU . .
H12D H 0.7059 0.0735 0.5530 0.088 Uiso 1 1 calc RU . .
C121 C 0.7478(3) 0.0669(9) 0.5196(5) 0.069(2) Uani 1 1 d U . .
C122 C 0.7482(4) -0.0158(9) 0.5061(5) 0.078(2) Uani 1 1 d U . .
H12E H 0.7344 -0.0528 0.5191 0.094 Uiso 1 1 calc RU . .
C123 C 0.7692(4) -0.0427(9) 0.4734(5) 0.080(3) Uani 1 1 d U . .
H12F H 0.7689 -0.0972 0.4639 0.096 Uiso 1 1 calc RU . .
C124 C 0.7899(4) 0.0093(10) 0.4556(5) 0.082(3) Uani 1 1 d U . .
H12G H 0.8053 -0.0096 0.4362 0.098 Uiso 1 1 calc RU . .
C125 C 0.7883(4) 0.0900(9) 0.4660(5) 0.080(2) Uani 1 1 d U . .
H12H H 0.8008 0.1268 0.4505 0.096 Uiso 1 1 calc RU . .
C126 C 0.7684(3) 0.1184(9) 0.4990(5) 0.076(2) Uani 1 1 d U . .
H12I H 0.7691 0.1734 0.5074 0.091 Uiso 1 1 calc RU . .
C127 C 1.0417(3) 0.5660(8) 0.9253(4) 0.058(3) Uani 1 1 d U . .
H12J H 1.0472 0.6124 0.9445 0.070 Uiso 1 1 calc R . .
C128 C 1.0201(3) 0.4547(8) 0.9019(5) 0.059(2) Uani 1 1 d U . .
H12K H 1.0077 0.4067 0.8994 0.071 Uiso 1 1 calc RU . .
C129 C 1.0460(3) 0.4409(9) 0.8235(5) 0.073(2) Uani 1 1 d U . .
H12L H 1.0388 0.3845 0.8231 0.087 Uiso 1 1 calc RU . .
H12M H 1.0702 0.4412 0.8240 0.087 Uiso 1 1 calc RU . .
C130 C 1.0295(4) 0.4807(9) 0.7772(5) 0.070(2) Uani 1 1 d U . .
C131 C 0.9953(4) 0.4771(9) 0.7627(5) 0.077(2) Uani 1 1 d U . .
H13A H 0.9822 0.4494 0.7826 0.093 Uiso 1 1 calc RU . .
C132 C 0.9796(4) 0.5135(9) 0.7193(5) 0.086(3) Uani 1 1 d U . .
H13B H 0.9561 0.5133 0.7117 0.103 Uiso 1 1 calc RU . .
C133 C 0.9973(4) 0.5484(10) 0.6884(6) 0.090(3) Uani 1 1 d U . .
H13C H 0.9870 0.5693 0.6580 0.108 Uiso 1 1 calc RU . .
C134 C 1.0317(4) 0.5527(9) 0.7027(6) 0.086(3) Uani 1 1 d U . .
H13D H 1.0446 0.5800 0.6824 0.104 Uiso 1 1 calc RU . .
C135 C 1.0475(4) 0.5187(9) 0.7455(5) 0.082(3) Uani 1 1 d U . .
H13E H 1.0708 0.5212 0.7533 0.098 Uiso 1 1 calc RU . .
C136 C 1.0006(3) 0.3161(6) 0.9932(5) 0.047(2) Uani 1 1 d U . .
H13F H 0.9832 0.3132 0.9663 0.057 Uiso 1 1 calc RU . .
C137 C 1.0386(3) 0.3581(7) 1.0505(5) 0.057(3) Uani 1 1 d U . .
H13G H 1.0529 0.3928 1.0710 0.069 Uiso 1 1 calc R . .
C138 C 1.0026(3) 0.1676(6) 1.0170(5) 0.053(2) Uani 1 1 d U . .
H13H H 0.9952 0.1544 1.0483 0.063 Uiso 1 1 calc RU . .
H13I H 0.9831 0.1631 0.9909 0.063 Uiso 1 1 calc RU . .
C139 C 1.0280(3) 0.1074(7) 1.0075(5) 0.051(2) Uani 1 1 d U . .
C140 C 1.0533(3) 0.0801(7) 1.0445(5) 0.058(2) Uani 1 1 d U . .
H14B H 1.0560 0.1036 1.0760 0.070 Uiso 1 1 calc RU . .
C141 C 1.0749(3) 0.0170(7) 1.0346(5) 0.060(2) Uani 1 1 d U . .
H14C H 1.0921 -0.0002 1.0595 0.072 Uiso 1 1 calc RU . .
C142 C 1.0711(3) -0.0178(7) 0.9912(5) 0.060(2) Uani 1 1 d U . .
H14D H 1.0857 -0.0596 0.9855 0.071 Uiso 1 1 calc RU . .
C143 C 1.0461(3) 0.0062(7) 0.9533(5) 0.062(2) Uani 1 1 d U . .
H14E H 1.0433 -0.0194 0.9225 0.074 Uiso 1 1 calc RU . .
C144 C 1.0252(3) 0.0685(7) 0.9623(5) 0.058(2) Uani 1 1 d U . .
H14F H 1.0085 0.0853 0.9367 0.069 Uiso 1 1 calc RU . .


_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
Mo1 O25 1.694(6) . ?
Mo1 O20 1.713(6) . ?
Mo1 O3 1.896(6) . ?
Mo1 O7 1.981(6) . ?
Mo1 O10 2.301(6) . ?
Mo1 O19 2.350(6) . ?
O1 Mo4 1.901(6) . ?
O1 Mo2 1.917(6) . ?
Cu1 N1 1.971(9) . ?
Cu1 N7 1.986(9) . ?
Cu1 N4 2.003(9) . ?
Cu1 N10 2.011(9) . ?
C1 N3 1.294(15) . ?
C1 N1 1.332(15) . ?
N1 C2 1.350(14) . ?
Mo2 O15 1.681(6) . ?
Mo2 O17 1.701(6) . ?
Mo2 O10 2.000(6) . ?
Mo2 O18 2.290(6) . ?
Mo2 O7 2.319(6) . ?
Mo2 Mo8 3.2037(12) . ?
O2 Mo7 1.904(6) . ?
O2 Mo4 1.923(6) . ?
Cu2 N16 2.000(7) 3_657 ?
Cu2 N16 2.000(7) . ?
Cu2 N13 2.013(8) 3_657 ?
Cu2 N13 2.013(8) . ?
C2 N2 1.304(15) . ?
N2 N3 1.355(15) . ?
Mo3 O14 1.701(6) . ?
Mo3 O26 1.740(6) . ?
Mo3 O9 1.961(6) . ?
Mo3 O7 1.964(5) . ?
Mo3 O19 2.125(6) . ?
Mo3 O18 2.361(6) . ?
Mo3 Mo6 3.2201(12) . ?
O3 Mo5 1.935(6) . ?
Cu3 N28 1.990(8) . ?
Cu3 N22 1.995(8) . ?
Cu3 N19 2.003(9) . ?
Cu3 N25 2.021(8) . ?
N3 C3 1.492(18) . ?
C3 C4 1.52(2) . ?
Mo4 O4 1.684(7) . ?
Mo4 O12 1.709(7) . ?
Mo4 O26 2.250(7) . ?
Cu4 N40 1.979(9) . ?
Cu4 N31 1.993(9) . ?
Cu4 N34 2.007(8) . ?
Cu4 N37 2.063(8) . ?
N4 C10 1.313(14) . ?
N4 C11 1.339(13) . ?
C4 C9 1.30(2) . ?
C4 C5 1.32(2) . ?
Mo5 O8 1.693(6) . ?
Mo5 O24 1.707(7) . ?
Mo5 O6 1.900(6) . ?
Mo5 O21 2.261(7) . ?
Mo5 O19 2.414(6) . ?
O5 Mo8 1.956(6) . ?
O5 Mo7 1.980(6) . ?
O5 Mo6 2.332(6) . ?
Cu5 N44 1.996(8) 3_767 ?
Cu5 N44 1.996(8) . ?
Cu5 N48 2.009(9) 3_767 ?
Cu5 N48 2.009(9) . ?
N5 C11 1.294(14) . ?
N5 N6 1.331(12) . ?
C5 C6 1.45(2) . ?
Mo6 O16 1.694(7) . ?
Mo6 O13 1.694(7) . ?
Mo6 O6 1.891(6) . ?
Mo6 O9 2.003(6) . ?
Mo6 O19 2.376(6) . ?
N6 C10 1.322(14) . ?
N6 C12 1.467(15) . ?
C6 C7 1.24(2) . ?
C7 C8 1.26(2) . ?
Mo7 O22 1.684(7) . ?
Mo7 O23 1.707(6) . ?
Mo7 O18 2.285(6) . ?
Mo7 O9 2.316(6) . ?
Mo7 Mo8 3.1838(12) . ?
N7 C19 1.300(13) . ?
N7 C20 1.354(15) . ?
C8 C9 1.40(2) . ?
Mo8 O11 1.681(6) . ?
Mo8 O21 1.742(7) . ?
Mo8 O10 1.953(6) . ?
Mo8 O18 2.137(6) . ?
Mo8 O19 2.350(6) . ?
N8 C20 1.304(14) . ?
N8 N9 1.307(13) . ?
Mo9 O46 1.701(6) . ?
Mo9 O39 1.703(7) . ?
Mo9 O30 1.938(6) . ?
Mo9 O50 2.008(6) . ?
Mo9 O49 2.213(6) . ?
Mo9 O32 2.411(6) . ?
Mo9 Mo16 3.1856(12) . ?
N9 C19 1.322(14) . ?
N9 C21 1.454(14) . ?
Mo10 O36 1.683(7) . ?
Mo10 O41 1.691(7) . ?
Mo10 O33 1.896(6) . ?
Mo10 O34 2.002(6) . ?
Mo10 O29 2.331(6) . ?
Mo10 O42 2.417(6) . ?
N10 C29 1.331(13) . ?
N10 C28 1.353(14) . ?
Mo11 O38 1.699(7) . ?
Mo11 O27 1.738(6) . ?
Mo11 O30 1.877(6) . ?
Mo11 O31 1.891(6) . ?
Mo11 O52 2.233(6) . ?
N11 C28 1.319(14) . ?
N11 N12 1.345(12) . ?
Mo12 O48 1.701(6) . ?
Mo12 O51 1.724(6) . ?
Mo12 O28 1.903(6) . ?
Mo12 O32 1.956(6) . ?
Mo12 O42 2.334(6) . ?
Mo12 O50 2.366(6) . ?
Mo12 Mo15 3.2138(11) . ?
C12 C13 1.490(19) . ?
N12 C29 1.302(13) . ?
N12 C30 1.455(14) . ?
Mo13 O35 1.700(6) . ?
Mo13 O43 1.714(7) . ?
Mo13 O33 1.923(6) . ?
Mo13 O28 1.940(6) . ?
Mo13 O45 2.278(7) . ?
Mo13 O42 2.388(6) . ?
C13 C14 1.361(19) . ?
C13 C18 1.385(19) . ?
N13 C37 1.321(12) . ?
N13 C38 1.361(13) . ?
Mo14 O37 1.706(6) . ?
Mo14 O44 1.707(6) . ?
Mo14 O31 1.899(6) . ?
Mo14 O29 1.989(6) . ?
Mo14 O49 2.279(6) . ?
Mo14 O34 2.283(6) . ?
Mo14 Mo16 3.2091(12) . ?
C14 C15 1.38(2) . ?
N14 C37 1.318(12) . ?
N14 N15 1.368(11) . ?
N14 C39 1.446(12) . ?
Mo15 O47 1.678(6) . ?
Mo15 O52 1.749(6) . ?
Mo15 O34 1.954(6) . ?
Mo15 O32 1.963(6) . ?
Mo15 O42 2.133(6) . ?
Mo15 O49 2.397(6) . ?
C15 C16 1.276(19) . ?
N15 C38 1.330(13) . ?
Mo16 O40 1.681(6) . ?
Mo16 O45 1.747(6) . ?
Mo16 O29 1.959(6) . ?
Mo16 O50 1.960(6) . ?
Mo16 O49 2.130(6) . ?
Mo16 O42 2.359(6) . ?
C16 C17 1.32(2) . ?
N16 C47 1.330(13) . ?
N16 C46 1.367(12) . ?
C17 C18 1.41(2) . ?
N17 C47 1.309(12) . ?
N17 N18 1.349(11) . ?
N17 C48 1.487(14) . ?
N18 C46 1.312(13) . ?
N19 C55 1.320(13) . ?
N19 C56 1.341(14) . ?
N20 C56 1.290(14) . ?
N20 N21 1.355(13) . ?
C21 C22 1.486(17) . ?
N21 C55 1.327(15) . ?
N21 C57 1.539(15) . ?
C22 C23 1.375(16) . ?
C22 C27 1.391(17) . ?
N22 C64 1.309(13) . ?
N22 C65 1.362(13) . ?
C23 C24 1.390(17) . ?
N23 C64 1.316(13) . ?
N23 N24 1.364(12) . ?
N23 C66 1.481(13) . ?
C24 C25 1.321(17) . ?
N24 C65 1.318(13) . ?
C25 C26 1.361(17) . ?
N25 C73 1.338(12) . ?
N25 C74 1.356(13) . ?
C26 C27 1.369(17) . ?
N26 C74 1.324(12) . ?
N26 N27 1.355(11) . ?
N27 C73 1.316(13) . ?
N27 C75 1.466(13) . ?
N28 C82 1.320(13) . ?
N28 C83 1.365(13) . ?
N29 C82 1.317(12) . ?
N29 N30 1.338(11) . ?
N29 C84 1.463(13) . ?
C30 C31 1.509(15) . ?
N30 C83 1.283(13) . ?
C31 C32 1.352(15) . ?
C31 C36 1.373(16) . ?
N31 C92 1.275(14) . ?
N31 C91 1.314(15) . ?
C32 C33 1.388(16) . ?
N32 N33 1.261(14) . ?
N32 C91 1.360(16) . ?
C33 C34 1.332(16) . ?
N33 C92 1.278(13) . ?
N33 C93 1.430(14) . ?
C34 C35 1.391(16) . ?
N34 C101 1.315(13) . ?
N34 C100 1.346(12) . ?
C35 C36 1.371(15) . ?
N35 C101 1.318(13) . ?
N35 N36 1.343(11) . ?
N35 C102 1.456(13) . ?
N36 C100 1.302(13) . ?
N37 C110 1.327(12) . ?
N37 C109 1.336(12) . ?
N38 C109 1.325(12) . ?
N38 N39 1.341(11) . ?
N38 C111 1.461(13) . ?
C39 C40 1.501(15) . ?
N39 C110 1.296(12) . ?
C40 C41 1.346(15) . ?
C40 C45 1.379(16) . ?
N40 C119 1.326(13) . ?
N40 C118 1.347(14) . ?
C41 C42 1.395(15) . ?
N41 C119 1.302(14) . ?
N41 N42 1.349(13) . ?
C42 C43 1.327(16) . ?
N42 C118 1.293(13) . ?
N42 C120 1.473(15) . ?
C43 C44 1.373(16) . ?
N43 C127 1.312(13) . ?
N43 N45 1.377(12) . ?
C44 C45 1.393(16) . ?
N44 C128 1.326(14) . ?
N44 C127 1.344(13) . ?
N45 C128 1.311(13) . ?
N45 C129 1.470(14) . ?
N46 C136 1.320(13) . ?
N46 N47 1.340(12) . ?
N46 C138 1.488(13) . ?
N47 C137 1.331(13) . ?
C48 C49 1.486(17) . ?
N48 C136 1.338(13) . ?
N48 C137 1.347(14) . ?
C49 C50 1.345(17) . ?
C49 C54 1.393(18) . ?
C50 C51 1.394(18) . ?
C51 C52 1.310(18) . ?
C52 C53 1.276(18) . ?
C53 C54 1.396(19) . ?
C57 C58 1.468(19) . ?
C58 C63 1.271(19) . ?
C58 C59 1.38(2) . ?
C59 C60 1.40(2) . ?
C60 C61 1.30(2) . ?
C61 C62 1.30(2) . ?
C62 C63 1.44(2) . ?
C66 C67 1.486(15) . ?
C67 C72 1.362(14) . ?
C67 C68 1.367(15) . ?
C68 C69 1.378(15) . ?
C69 C70 1.351(15) . ?
C70 C71 1.373(16) . ?
C71 C72 1.366(15) . ?
C75 C76 1.482(17) . ?
C76 C77 1.313(17) . ?
C76 C81 1.361(17) . ?
C77 C78 1.387(18) . ?
C78 C79 1.275(17) . ?
C79 C80 1.284(17) . ?
C80 C81 1.416(18) . ?
C84 C85 1.527(15) . ?
C85 C90 1.359(16) . ?
C85 C86 1.370(15) . ?
C86 C87 1.317(16) . ?
C87 C88 1.307(17) . ?
C88 C89 1.410(17) . ?
C89 C90 1.392(16) . ?
C91 C92 1.957(19) . ?
C93 C94 1.506(17) . ?
C94 C99 1.351(17) . ?
C94 C95 1.353(17) . ?
C95 C96 1.456(18) . ?
C96 C97 1.335(18) . ?
C97 C98 1.352(17) . ?
C98 C99 1.379(17) . ?
C102 C103 1.519(15) . ?
C103 C104 1.354(15) . ?
C103 C108 1.397(14) . ?
C104 C105 1.363(15) . ?
C105 C106 1.371(14) . ?
C106 C107 1.357(15) . ?
C107 C108 1.370(15) . ?
C111 C112 1.492(15) . ?
C112 C113 1.321(17) . ?
C112 C117 1.374(16) . ?
C113 C114 1.395(16) . ?
C114 C115 1.320(17) . ?
C115 C116 1.376(18) . ?
C116 C117 1.396(16) . ?
C120 C121 1.496(17) . ?
C121 C126 1.366(16) . ?
C121 C122 1.408(18) . ?
C122 C123 1.394(18) . ?
C123 C124 1.336(17) . ?
C124 C125 1.358(18) . ?
C125 C126 1.376(17) . ?
C129 C130 1.478(18) . ?
C130 C135 1.364(17) . ?
C130 C131 1.369(18) . ?
C131 C132 1.383(19) . ?
C132 C133 1.319(17) . ?
C133 C134 1.376(19) . ?
C134 C135 1.352(19) . ?
C138 C139 1.474(15) . ?
C139 C144 1.375(16) . ?
C139 C140 1.385(16) . ?
C140 C141 1.404(15) . ?
C141 C142 1.301(16) . ?
C142 C143 1.376(17) . ?
C143 C144 1.368(15) . ?

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
O25 Mo1 O20 104.3(3) . . ?
O25 Mo1 O3 99.8(3) . . ?
O20 Mo1 O3 101.8(3) . . ?
O25 Mo1 O7 96.3(3) . . ?
O20 Mo1 O7 102.3(3) . . ?
O3 Mo1 O7 146.6(3) . . ?
O25 Mo1 O10 163.5(3) . . ?
O20 Mo1 O10 89.9(3) . . ?
O3 Mo1 O10 85.2(2) . . ?
O7 Mo1 O10 72.1(2) . . ?
O25 Mo1 O19 93.9(3) . . ?
O20 Mo1 O19 161.7(3) . . ?
O3 Mo1 O19 76.7(2) . . ?
O7 Mo1 O19 73.1(2) . . ?
O10 Mo1 O19 71.8(2) . . ?
Mo4 O1 Mo2 118.8(3) . . ?
N1 Cu1 N7 170.3(4) . . ?
N1 Cu1 N4 92.8(4) . . ?
N7 Cu1 N4 93.8(4) . . ?
N1 Cu1 N10 88.5(4) . . ?
N7 Cu1 N10 85.7(3) . . ?
N4 Cu1 N10 175.0(4) . . ?
N3 C1 N1 109.0(13) . . ?
C1 N1 C2 102.1(11) . . ?
C1 N1 Cu1 131.8(9) . . ?
C2 N1 Cu1 125.2(9) . . ?
O15 Mo2 O17 104.6(3) . . ?
O15 Mo2 O1 99.8(3) . . ?
O17 Mo2 O1 100.8(3) . . ?
O15 Mo2 O10 101.3(3) . . ?
O17 Mo2 O10 96.6(3) . . ?
O1 Mo2 O10 148.1(2) . . ?
O15 Mo2 O18 162.0(3) . . ?
O17 Mo2 O18 93.2(3) . . ?
O1 Mo2 O18 78.7(2) . . ?
O10 Mo2 O18 73.8(2) . . ?
O15 Mo2 O7 90.1(3) . . ?
O17 Mo2 O7 162.8(3) . . ?
O1 Mo2 O7 85.1(2) . . ?
O10 Mo2 O7 71.3(2) . . ?
O18 Mo2 O7 71.9(2) . . ?
O15 Mo2 Mo8 136.6(2) . . ?
O17 Mo2 Mo8 84.3(2) . . ?
O1 Mo2 Mo8 120.49(18) . . ?
O10 Mo2 Mo8 35.36(17) . . ?
O18 Mo2 Mo8 41.77(14) . . ?
O7 Mo2 Mo8 78.86(14) . . ?
Mo7 O2 Mo4 117.7(3) . . ?
N16 Cu2 N16 180 3_657 . ?
N16 Cu2 N13 88.1(3) 3_657 3_657 ?
N16 Cu2 N13 91.9(3) . 3_657 ?
N16 Cu2 N13 91.9(3) 3_657 . ?
N16 Cu2 N13 88.1(3) . . ?
N13 Cu2 N13 180 3_657 . ?
N2 C2 N1 115.9(13) . . ?
C2 N2 N3 100.0(11) . . ?
O14 Mo3 O26 104.9(3) . . ?
O14 Mo3 O9 102.0(3) . . ?
O26 Mo3 O9 95.8(3) . . ?
O14 Mo3 O7 102.2(3) . . ?
O26 Mo3 O7 95.2(3) . . ?
O9 Mo3 O7 149.7(2) . . ?
O14 Mo3 O19 98.8(3) . . ?
O26 Mo3 O19 156.3(3) . . ?
O9 Mo3 O19 79.8(2) . . ?
O7 Mo3 O19 78.8(2) . . ?
O14 Mo3 O18 174.4(3) . . ?
O26 Mo3 O18 80.8(3) . . ?
O9 Mo3 O18 77.1(2) . . ?
O7 Mo3 O18 76.9(2) . . ?
O19 Mo3 O18 75.6(2) . . ?
O14 Mo3 Mo6 90.3(2) . . ?
O26 Mo3 Mo6 131.9(2) . . ?
O9 Mo3 Mo6 36.12(17) . . ?
O7 Mo3 Mo6 126.25(17) . . ?
O19 Mo3 Mo6 47.54(15) . . ?
O18 Mo3 Mo6 85.87(14) . . ?
Mo1 O3 Mo5 117.6(3) . . ?
N28 Cu3 N22 178.8(3) . . ?
N28 Cu3 N19 90.4(3) . . ?
N22 Cu3 N19 88.9(3) . . ?
N28 Cu3 N25 91.2(3) . . ?
N22 Cu3 N25 89.6(3) . . ?
N19 Cu3 N25 171.3(4) . . ?
C1 N3 N2 112.5(13) . . ?
C1 N3 C3 125.9(13) . . ?
N2 N3 C3 119.5(12) . . ?
N3 C3 C4 113.8(14) . . ?
O4 Mo4 O12 104.7(3) . . ?
O4 Mo4 O1 104.0(3) . . ?
O12 Mo4 O1 98.2(3) . . ?
O4 Mo4 O2 103.5(3) . . ?
O12 Mo4 O2 97.3(3) . . ?
O1 Mo4 O2 143.7(3) . . ?
O4 Mo4 O26 88.7(3) . . ?
O12 Mo4 O26 166.6(3) . . ?
O1 Mo4 O26 78.9(2) . . ?
O2 Mo4 O26 78.4(3) . . ?
N40 Cu4 N31 91.0(4) . . ?
N40 Cu4 N34 176.5(3) . . ?
N31 Cu4 N34 92.3(4) . . ?
N40 Cu4 N37 91.6(3) . . ?
N31 Cu4 N37 177.3(4) . . ?
N34 Cu4 N37 85.0(3) . . ?
C10 N4 C11 102.1(10) . . ?
C10 N4 Cu1 131.3(9) . . ?
C11 N4 Cu1 126.4(8) . . ?
C9 C4 C5 118.3(19) . . ?
C9 C4 C3 121.8(19) . . ?
C5 C4 C3 119.9(18) . . ?
O8 Mo5 O24 104.4(3) . . ?
O8 Mo5 O6 102.4(3) . . ?
O24 Mo5 O6 97.9(3) . . ?
O8 Mo5 O3 101.7(3) . . ?
O24 Mo5 O3 98.8(3) . . ?
O6 Mo5 O3 146.1(3) . . ?
O8 Mo5 O21 89.7(3) . . ?
O24 Mo5 O21 165.8(3) . . ?
O6 Mo5 O21 78.5(2) . . ?
O3 Mo5 O21 78.1(3) . . ?
O8 Mo5 O19 159.7(3) . . ?
O24 Mo5 O19 95.9(3) . . ?
O6 Mo5 O19 74.6(2) . . ?
O3 Mo5 O19 74.5(2) . . ?
O21 Mo5 O19 70.0(2) . . ?
Mo8 O5 Mo7 108.0(3) . . ?
Mo8 O5 Mo6 110.8(3) . . ?
Mo7 O5 Mo6 104.1(2) . . ?
N44 Cu5 N44 180 3_767 . ?
N44 Cu5 N48 91.6(3) 3_767 3_767 ?
N44 Cu5 N48 88.4(3) . 3_767 ?
N44 Cu5 N48 88.4(3) 3_767 . ?
N44 Cu5 N48 91.6(3) . . ?
N48 Cu5 N48 180 3_767 . ?
C11 N5 N6 102.7(10) . . ?
C4 C5 C6 121.3(19) . . ?
O16 Mo6 O13 104.4(3) . . ?
O16 Mo6 O6 102.9(3) . . ?
O13 Mo6 O6 101.6(3) . . ?
O16 Mo6 O9 101.3(3) . . ?
O13 Mo6 O9 96.3(3) . . ?
O6 Mo6 O9 145.1(2) . . ?
O16 Mo6 O5 89.3(3) . . ?
O13 Mo6 O5 163.4(3) . . ?
O6 Mo6 O5 84.2(2) . . ?
O9 Mo6 O5 71.4(2) . . ?
O16 Mo6 O19 160.5(3) . . ?
O13 Mo6 O19 94.9(3) . . ?
O6 Mo6 O19 75.7(2) . . ?
O9 Mo6 O19 73.1(2) . . ?
O5 Mo6 O19 71.2(2) . . ?
O16 Mo6 Mo3 136.5(2) . . ?
O13 Mo6 Mo3 84.8(2) . . ?
O6 Mo6 Mo3 116.97(18) . . ?
O9 Mo6 Mo3 35.25(17) . . ?
O5 Mo6 Mo3 78.67(14) . . ?
O19 Mo6 Mo3 41.28(13) . . ?
Mo6 O6 Mo5 118.9(3) . . ?
C10 N6 N5 109.8(10) . . ?
C10 N6 C12 130.3(12) . . ?
N5 N6 C12 119.8(10) . . ?
C7 C6 C5 113(2) . . ?
C6 C7 C8 129(2) . . ?
O22 Mo7 O23 104.5(3) . . ?
O22 Mo7 O2 101.7(3) . . ?
O23 Mo7 O2 99.8(3) . . ?
O22 Mo7 O5 97.8(3) . . ?
O23 Mo7 O5 99.8(3) . . ?
O2 Mo7 O5 147.8(3) . . ?
O22 Mo7 O18 92.8(3) . . ?
O23 Mo7 O18 162.5(3) . . ?
O2 Mo7 O18 79.2(2) . . ?
O5 Mo7 O18 74.5(2) . . ?
O22 Mo7 O9 163.6(3) . . ?
O23 Mo7 O9 90.3(3) . . ?
O2 Mo7 O9 82.5(2) . . ?
O5 Mo7 O9 72.1(2) . . ?
O18 Mo7 O9 72.3(2) . . ?
O22 Mo7 Mo8 84.7(2) . . ?
O23 Mo7 Mo8 135.4(2) . . ?
O2 Mo7 Mo8 121.29(18) . . ?
O5 Mo7 Mo8 35.75(16) . . ?
O18 Mo7 Mo8 42.12(14) . . ?
O9 Mo7 Mo8 79.66(14) . . ?
Mo3 O7 Mo1 109.4(3) . . ?
Mo3 O7 Mo2 110.1(3) . . ?
Mo1 O7 Mo2 103.9(2) . . ?
C19 N7 C20 100.8(10) . . ?
C19 N7 Cu1 124.9(9) . . ?
C20 N7 Cu1 131.8(8) . . ?
C7 C8 C9 117(2) . . ?
O11 Mo8 O21 104.8(3) . . ?
O11 Mo8 O10 100.9(3) . . ?
O21 Mo8 O10 96.8(3) . . ?
O11 Mo8 O5 100.8(3) . . ?
O21 Mo8 O5 96.9(3) . . ?
O10 Mo8 O5 150.3(2) . . ?
O11 Mo8 O18 99.2(3) . . ?
O21 Mo8 O18 156.0(3) . . ?
O10 Mo8 O18 78.3(2) . . ?
O5 Mo8 O18 78.5(2) . . ?
O11 Mo8 O19 174.8(3) . . ?
O21 Mo8 O19 80.4(3) . . ?
O10 Mo8 O19 78.0(2) . . ?
O5 Mo8 O19 78.5(2) . . ?
O18 Mo8 O19 75.6(2) . . ?
O11 Mo8 Mo7 89.9(2) . . ?
O21 Mo8 Mo7 133.1(2) . . ?
O10 Mo8 Mo7 124.17(17) . . ?
O5 Mo8 Mo7 36.26(18) . . ?
O18 Mo8 Mo7 45.84(15) . . ?
O19 Mo8 Mo7 86.47(14) . . ?
O11 Mo8 Mo2 90.1(2) . . ?
O21 Mo8 Mo2 133.2(2) . . ?
O10 Mo8 Mo2 36.35(17) . . ?
O5 Mo8 Mo2 124.06(18) . . ?
O18 Mo8 Mo2 45.57(15) . . ?
O19 Mo8 Mo2 86.10(13) . . ?
Mo7 Mo8 Mo2 89.97(3) . . ?
C20 N8 N9 105.4(11) . . ?
O46 Mo9 O39 103.7(3) . . ?
O46 Mo9 O30 100.0(3) . . ?
O39 Mo9 O30 99.7(3) . . ?
O46 Mo9 O50 98.1(3) . . ?
O39 Mo9 O50 99.4(3) . . ?
O30 Mo9 O50 149.7(2) . . ?
O46 Mo9 O49 159.7(3) . . ?
O39 Mo9 O49 96.2(3) . . ?
O30 Mo9 O49 80.2(2) . . ?
O50 Mo9 O49 74.5(2) . . ?
O46 Mo9 O32 87.2(3) . . ?
O39 Mo9 O32 166.4(3) . . ?
O30 Mo9 O32 86.1(2) . . ?
O50 Mo9 O32 70.7(2) . . ?
O49 Mo9 O32 72.6(2) . . ?
O46 Mo9 Mo16 134.2(2) . . ?
O39 Mo9 Mo16 87.7(2) . . ?
O30 Mo9 Mo16 121.95(18) . . ?
O50 Mo9 Mo16 36.09(17) . . ?
O49 Mo9 Mo16 41.82(15) . . ?
O32 Mo9 Mo16 78.87(14) . . ?
Mo3 O9 Mo6 108.6(3) . . ?
Mo3 O9 Mo7 110.0(2) . . ?
Mo6 O9 Mo7 104.0(3) . . ?
N8 N9 C19 107.2(10) . . ?
N8 N9 C21 124.1(11) . . ?
C19 N9 C21 128.5(11) . . ?
C4 C9 C8 121(2) . . ?
O36 Mo10 O41 105.4(3) . . ?
O36 Mo10 O33 102.0(3) . . ?
O41 Mo10 O33 101.9(3) . . ?
O36 Mo10 O34 103.1(3) . . ?
O41 Mo10 O34 94.9(3) . . ?
O33 Mo10 O34 144.7(2) . . ?
O36 Mo10 O29 89.3(3) . . ?
O41 Mo10 O29 161.9(3) . . ?
O33 Mo10 O29 85.0(2) . . ?
O34 Mo10 O29 70.9(2) . . ?
O36 Mo10 O42 160.7(3) . . ?
O41 Mo10 O42 93.8(3) . . ?
O33 Mo10 O42 75.6(2) . . ?
O34 Mo10 O42 72.5(2) . . ?
O29 Mo10 O42 71.5(2) . . ?
Mo8 O10 Mo2 108.3(3) . . ?
Mo8 O10 Mo1 110.9(2) . . ?
Mo2 O10 Mo1 103.9(2) . . ?
N4 C10 N6 110.1(12) . . ?
C29 N10 C28 102.6(10) . . ?
C29 N10 Cu1 124.9(8) . . ?
C28 N10 Cu1 132.0(8) . . ?
O38 Mo11 O27 103.3(3) . . ?
O38 Mo11 O30 106.9(3) . . ?
O27 Mo11 O30 97.8(3) . . ?
O38 Mo11 O31 108.3(3) . . ?
O27 Mo11 O31 96.1(3) . . ?
O30 Mo11 O31 137.8(3) . . ?
O38 Mo11 O52 88.6(3) . . ?
O27 Mo11 O52 168.1(3) . . ?
O30 Mo11 O52 80.0(2) . . ?
O31 Mo11 O52 78.3(3) . . ?
N5 C11 N4 115.2(12) . . ?
C28 N11 N12 103.2(9) . . ?
O48 Mo12 O51 103.5(3) . . ?
O48 Mo12 O28 98.6(3) . . ?
O51 Mo12 O28 101.2(3) . . ?
O48 Mo12 O32 97.9(3) . . ?
O51 Mo12 O32 102.8(3) . . ?
O28 Mo12 O32 146.7(3) . . ?
O48 Mo12 O42 96.4(3) . . ?
O51 Mo12 O42 160.0(3) . . ?
O28 Mo12 O42 76.2(2) . . ?
O32 Mo12 O42 73.3(2) . . ?
O48 Mo12 O50 166.4(3) . . ?
O51 Mo12 O50 88.4(3) . . ?
O28 Mo12 O50 85.5(2) . . ?
O32 Mo12 O50 72.5(2) . . ?
O42 Mo12 O50 71.8(2) . . ?
O48 Mo12 Mo15 87.2(2) . . ?
O51 Mo12 Mo15 137.8(2) . . ?
O28 Mo12 Mo15 117.69(18) . . ?
O32 Mo12 Mo15 34.98(16) . . ?
O42 Mo12 Mo15 41.57(14) . . ?
O50 Mo12 Mo15 79.39(13) . . ?
N6 C12 C13 112.6(12) . . ?
C29 N12 N11 110.1(10) . . ?
C29 N12 C30 127.6(11) . . ?
N11 N12 C30 122.2(9) . . ?
O35 Mo13 O43 103.8(3) . . ?
O35 Mo13 O33 101.4(3) . . ?
O43 Mo13 O33 99.0(3) . . ?
O35 Mo13 O28 101.2(3) . . ?
O43 Mo13 O28 99.7(3) . . ?
O33 Mo13 O28 146.0(3) . . ?
O35 Mo13 O45 90.8(3) . . ?
O43 Mo13 O45 165.4(3) . . ?
O33 Mo13 O45 77.4(2) . . ?
O28 Mo13 O45 77.3(2) . . ?
O35 Mo13 O42 160.2(3) . . ?
O43 Mo13 O42 95.9(2) . . ?
O33 Mo13 O42 75.8(2) . . ?
O28 Mo13 O42 74.3(2) . . ?
O45 Mo13 O42 69.5(2) . . ?
C14 C13 C18 116.7(16) . . ?
C14 C13 C12 118.5(16) . . ?
C18 C13 C12 124.7(16) . . ?
C37 N13 C38 103.7(9) . . ?
C37 N13 Cu2 132.8(8) . . ?
C38 N13 Cu2 123.6(7) . . ?
O37 Mo14 O44 103.2(3) . . ?
O37 Mo14 O31 100.9(3) . . ?
O44 Mo14 O31 99.1(3) . . ?
O37 Mo14 O29 98.6(3) . . ?
O44 Mo14 O29 101.0(3) . . ?
O31 Mo14 O29 147.8(3) . . ?
O37 Mo14 O49 92.8(3) . . ?
O44 Mo14 O49 163.8(3) . . ?
O31 Mo14 O49 79.9(2) . . ?
O29 Mo14 O49 73.8(2) . . ?
O37 Mo14 O34 164.3(2) . . ?
O44 Mo14 O34 91.2(3) . . ?
O31 Mo14 O34 82.5(2) . . ?
O29 Mo14 O34 72.2(2) . . ?
O49 Mo14 O34 72.6(2) . . ?
O37 Mo14 Mo16 86.1(2) . . ?
O44 Mo14 Mo16 136.2(2) . . ?
O31 Mo14 Mo16 121.39(18) . . ?
O29 Mo14 Mo16 35.32(17) . . ?
O49 Mo14 Mo16 41.50(14) . . ?
O34 Mo14 Mo16 79.22(14) . . ?
C13 C14 C15 121.5(17) . . ?
C37 N14 N15 109.3(8) . . ?
C37 N14 C39 130.7(10) . . ?
N15 N14 C39 119.9(9) . . ?
O47 Mo15 O52 105.4(3) . . ?
O47 Mo15 O34 102.3(3) . . ?
O52 Mo15 O34 95.5(3) . . ?
O47 Mo15 O32 102.3(3) . . ?
O52 Mo15 O32 95.8(3) . . ?
O34 Mo15 O32 148.9(2) . . ?
O47 Mo15 O42 98.2(3) . . ?
O52 Mo15 O42 156.4(3) . . ?
O34 Mo15 O42 80.1(2) . . ?
O32 Mo15 O42 77.9(2) . . ?
O47 Mo15 O49 173.0(3) . . ?
O52 Mo15 O49 81.6(2) . . ?
O34 Mo15 O49 76.0(2) . . ?
O32 Mo15 O49 77.2(2) . . ?
O42 Mo15 O49 74.8(2) . . ?
O47 Mo15 Mo12 90.9(2) . . ?
O52 Mo15 Mo12 130.7(2) . . ?
O34 Mo15 Mo12 126.47(17) . . ?
O32 Mo15 Mo12 34.85(17) . . ?
O42 Mo15 Mo12 46.53(16) . . ?
O49 Mo15 Mo12 84.78(14) . . ?
C16 C15 C14 119.6(18) . . ?
C38 N15 N14 103.3(9) . . ?
O40 Mo16 O45 104.6(3) . . ?
O40 Mo16 O29 100.6(3) . . ?
O45 Mo16 O29 97.7(3) . . ?
O40 Mo16 O50 100.0(3) . . ?
O45 Mo16 O50 97.6(3) . . ?
O29 Mo16 O50 150.2(2) . . ?
O40 Mo16 O49 100.5(3) . . ?
O45 Mo16 O49 154.9(3) . . ?
O29 Mo16 O49 77.9(2) . . ?
O50 Mo16 O49 77.4(2) . . ?
O40 Mo16 O42 176.1(3) . . ?
O45 Mo16 O42 79.3(2) . . ?
O29 Mo16 O42 79.3(2) . . ?
O50 Mo16 O42 78.6(2) . . ?
O49 Mo16 O42 75.7(2) . . ?
O40 Mo16 Mo9 90.3(2) . . ?
O45 Mo16 Mo9 134.6(2) . . ?
O29 Mo16 Mo9 121.73(18) . . ?
O50 Mo16 Mo9 37.12(17) . . ?
O49 Mo16 Mo9 43.85(15) . . ?
O42 Mo16 Mo9 86.49(14) . . ?
O40 Mo16 Mo14 91.4(2) . . ?
O45 Mo16 Mo14 133.54(19) . . ?
O29 Mo16 Mo14 35.94(18) . . ?
O50 Mo16 Mo14 122.56(17) . . ?
O49 Mo16 Mo14 45.15(16) . . ?
O42 Mo16 Mo14 86.30(14) . . ?
Mo9 Mo16 Mo14 87.41(3) . . ?
C15 C16 C17 124.0(19) . . ?
C47 N16 C46 102.1(9) . . ?
C47 N16 Cu2 129.2(7) . . ?
C46 N16 Cu2 128.6(7) . . ?
C16 C17 C18 118.3(17) . . ?
C47 N17 N18 109.7(9) . . ?
C47 N17 C48 128.4(10) . . ?
N18 N17 C48 121.7(9) . . ?
Mo8 O18 Mo7 92.0(2) . . ?
Mo8 O18 Mo2 92.7(2) . . ?
Mo7 O18 Mo2 161.3(3) . . ?
Mo8 O18 Mo3 104.0(2) . . ?
Mo7 O18 Mo3 98.1(2) . . ?
Mo2 O18 Mo3 98.2(2) . . ?
C13 C18 C17 119.8(16) . . ?
C46 N18 N17 103.5(8) . . ?
Mo3 O19 Mo1 91.9(2) . . ?
Mo3 O19 Mo8 104.8(2) . . ?
Mo1 O19 Mo8 96.6(2) . . ?
Mo3 O19 Mo6 91.2(2) . . ?
Mo1 O19 Mo6 165.0(3) . . ?
Mo8 O19 Mo6 96.8(2) . . ?
Mo3 O19 Mo5 163.0(3) . . ?
Mo1 O19 Mo5 86.9(2) . . ?
Mo8 O19 Mo5 92.2(2) . . ?
Mo6 O19 Mo5 85.91(18) . . ?
N7 C19 N9 113.2(12) . . ?
C55 N19 C56 103.6(10) . . ?
C55 N19 Cu3 125.2(9) . . ?
C56 N19 Cu3 130.7(8) . . ?
N8 C20 N7 113.3(12) . . ?
C56 N20 N21 100.3(11) . . ?
Mo8 O21 Mo5 117.4(3) . . ?
N9 C21 C22 113.8(11) . . ?
C55 N21 N20 112.2(10) . . ?
C55 N21 C57 129.8(11) . . ?
N20 N21 C57 116.9(11) . . ?
C23 C22 C27 118.7(13) . . ?
C23 C22 C21 119.0(13) . . ?
C27 C22 C21 122.2(12) . . ?
C64 N22 C65 101.7(9) . . ?
C64 N22 Cu3 126.7(8) . . ?
C65 N22 Cu3 131.5(8) . . ?
C22 C23 C24 119.1(14) . . ?
C64 N23 N24 110.3(9) . . ?
C64 N23 C66 128.5(10) . . ?
N24 N23 C66 121.1(9) . . ?
C25 C24 C23 120.8(14) . . ?
C65 N24 N23 100.9(9) . . ?
C24 C25 C26 121.8(15) . . ?
C73 N25 C74 102.1(9) . . ?
C73 N25 Cu3 126.2(8) . . ?
C74 N25 Cu3 131.5(7) . . ?
Mo3 O26 Mo4 120.6(3) . . ?
C25 C26 C27 118.8(15) . . ?
C74 N26 N27 102.4(9) . . ?
C26 C27 C22 120.7(13) . . ?
C73 N27 N26 110.2(9) . . ?
C73 N27 C75 127.8(10) . . ?
N26 N27 C75 121.4(10) . . ?
Mo12 O28 Mo13 116.7(3) . . ?
N11 C28 N10 113.4(11) . . ?
C82 N28 C83 102.6(9) . . ?
C82 N28 Cu3 132.8(8) . . ?
C83 N28 Cu3 124.4(8) . . ?
Mo16 O29 Mo14 108.7(3) . . ?
Mo16 O29 Mo10 110.7(3) . . ?
Mo14 O29 Mo10 103.2(2) . . ?
N12 C29 N10 110.6(11) . . ?
C82 N29 N30 110.7(9) . . ?
C82 N29 C84 129.6(10) . . ?
N30 N29 C84 119.5(9) . . ?
Mo11 O30 Mo9 122.9(3) . . ?
N12 C30 C31 115.1(10) . . ?
C83 N30 N29 103.1(9) . . ?
Mo11 O31 Mo14 122.9(3) . . ?
C32 C31 C36 118.7(12) . . ?
C32 C31 C30 119.8(12) . . ?
C36 C31 C30 121.4(11) . . ?
C92 N31 C91 98.2(10) . . ?
C92 N31 Cu4 131.9(9) . . ?
C91 N31 Cu4 129.9(9) . . ?
Mo12 O32 Mo15 110.2(3) . . ?
Mo12 O32 Mo9 105.0(2) . . ?
Mo15 O32 Mo9 107.0(3) . . ?
C31 C32 C33 121.2(13) . . ?
N33 N32 C91 102.3(11) . . ?
Mo10 O33 Mo13 117.6(3) . . ?
C34 C33 C32 119.9(13) . . ?
N32 N33 C92 107.7(11) . . ?
N32 N33 C93 118.2(10) . . ?
C92 N33 C93 133.7(11) . . ?
Mo15 O34 Mo10 109.5(3) . . ?
Mo15 O34 Mo14 111.3(2) . . ?
Mo10 O34 Mo14 104.5(3) . . ?
C33 C34 C35 120.1(13) . . ?
C101 N34 C100 103.9(9) . . ?
C101 N34 Cu4 124.1(7) . . ?
C100 N34 Cu4 131.0(8) . . ?
C36 C35 C34 119.4(13) . . ?
C101 N35 N36 110.4(9) . . ?
C101 N35 C102 128.1(10) . . ?
N36 N35 C102 121.5(8) . . ?
C35 C36 C31 120.6(12) . . ?
C100 N36 N35 103.0(8) . . ?
N14 C37 N13 111.0(10) . . ?
C110 N37 C109 104.1(8) . . ?
C110 N37 Cu4 124.6(7) . . ?
C109 N37 Cu4 126.5(7) . . ?
N15 C38 N13 112.8(10) . . ?
C109 N38 N39 111.4(9) . . ?
C109 N38 C111 127.4(9) . . ?
N39 N38 C111 120.3(8) . . ?
N14 C39 C40 113.3(9) . . ?
C110 N39 N38 102.2(8) . . ?
C41 C40 C45 118.1(12) . . ?
C41 C40 C39 121.5(12) . . ?
C45 C40 C39 120.2(12) . . ?
C119 N40 C118 101.4(10) . . ?
C119 N40 Cu4 132.1(8) . . ?
C118 N40 Cu4 125.3(8) . . ?
C40 C41 C42 121.5(13) . . ?
C119 N41 N42 101.9(9) . . ?
Mo15 O42 Mo12 91.9(2) . . ?
Mo15 O42 Mo16 105.3(2) . . ?
Mo12 O42 Mo16 97.6(2) . . ?
Mo15 O42 Mo13 161.1(3) . . ?
Mo12 O42 Mo13 87.71(19) . . ?
Mo16 O42 Mo13 93.5(2) . . ?
Mo15 O42 Mo10 90.2(2) . . ?
Mo12 O42 Mo10 165.6(3) . . ?
Mo16 O42 Mo10 95.5(2) . . ?
Mo13 O42 Mo10 85.67(19) . . ?
C43 C42 C41 119.6(13) . . ?
C118 N42 N41 110.3(10) . . ?
C118 N42 C120 126.8(11) . . ?
N41 N42 C120 122.8(10) . . ?
C42 C43 C44 121.3(13) . . ?
C127 N43 N45 100.7(9) . . ?
C43 C44 C45 118.4(13) . . ?
C128 N44 C127 102.0(10) . . ?
C128 N44 Cu5 128.4(8) . . ?
C127 N44 Cu5 129.6(8) . . ?
Mo16 O45 Mo13 117.8(3) . . ?
C40 C45 C44 120.9(13) . . ?
C128 N45 N43 110.2(9) . . ?
C128 N45 C129 130.8(10) . . ?
N43 N45 C129 119.0(9) . . ?
N18 C46 N16 113.6(10) . . ?
C136 N46 N47 111.6(9) . . ?
C136 N46 C138 127.4(10) . . ?
N47 N46 C138 120.0(9) . . ?
N17 C47 N16 111.0(10) . . ?
C137 N47 N46 102.4(10) . . ?
C49 C48 N17 111.8(10) . . ?
C136 N48 C137 103.8(10) . . ?
C136 N48 Cu5 128.1(8) . . ?
C137 N48 Cu5 125.9(8) . . ?
Mo16 O49 Mo9 94.3(2) . . ?
Mo16 O49 Mo14 93.4(2) . . ?
Mo9 O49 Mo14 159.2(3) . . ?
Mo16 O49 Mo15 104.2(2) . . ?
Mo9 O49 Mo15 99.7(2) . . ?
Mo14 O49 Mo15 97.0(2) . . ?
C50 C49 C54 118.2(15) . . ?
C50 C49 C48 120.7(14) . . ?
C54 C49 C48 121.1(13) . . ?
Mo16 O50 Mo9 106.8(3) . . ?
Mo16 O50 Mo12 109.1(2) . . ?
Mo9 O50 Mo12 104.9(2) . . ?
C49 C50 C51 122.5(15) . . ?
C52 C51 C50 114.7(15) . . ?
Mo15 O52 Mo11 124.1(3) . . ?
C53 C52 C51 127.5(18) . . ?
C52 C53 C54 118.7(17) . . ?
C49 C54 C53 118.0(14) . . ?
N19 C55 N21 107.3(12) . . ?
N20 C56 N19 116.3(11) . . ?
C58 C57 N21 115.5(12) . . ?
C63 C58 C59 126.0(18) . . ?
C63 C58 C57 123.5(17) . . ?
C59 C58 C57 110.3(15) . . ?
C58 C59 C60 116.2(17) . . ?
C61 C60 C59 115.9(18) . . ?
C62 C61 C60 129(2) . . ?
C61 C62 C63 115.9(17) . . ?
C58 C63 C62 116.8(17) . . ?
N22 C64 N23 111.4(11) . . ?
N24 C65 N22 115.6(11) . . ?
N23 C66 C67 114.9(9) . . ?
C72 C67 C68 117.7(11) . . ?
C72 C67 C66 120.2(11) . . ?
C68 C67 C66 122.1(10) . . ?
C67 C68 C69 121.0(11) . . ?
C70 C69 C68 120.2(12) . . ?
C69 C70 C71 119.9(12) . . ?
C72 C71 C70 119.0(12) . . ?
C67 C72 C71 122.3(12) . . ?
N27 C73 N25 110.7(10) . . ?
N26 C74 N25 114.6(9) . . ?
N27 C75 C76 115.6(11) . . ?
C77 C76 C81 113.4(14) . . ?
C77 C76 C75 125.6(13) . . ?
C81 C76 C75 121.1(13) . . ?
C76 C77 C78 125.3(14) . . ?
C79 C78 C77 118.2(15) . . ?
C78 C79 C80 122.3(16) . . ?
C79 C80 C81 118.9(15) . . ?
C76 C81 C80 121.5(14) . . ?
N29 C82 N28 109.2(10) . . ?
N30 C83 N28 114.3(11) . . ?
N29 C84 C85 112.8(10) . . ?
C90 C85 C86 120.4(12) . . ?
C90 C85 C84 118.0(11) . . ?
C86 C85 C84 121.6(12) . . ?
C87 C86 C85 119.3(13) . . ?
C88 C87 C86 123.5(14) . . ?
C87 C88 C89 119.8(13) . . ?
C90 C89 C88 117.4(13) . . ?
C85 C90 C89 119.5(12) . . ?
N31 C91 N32 113.2(13) . . ?
N31 C91 C92 40.2(6) . . ?
N32 C91 C92 73.9(9) . . ?
N31 C92 N33 116.5(12) . . ?
N31 C92 C91 41.7(7) . . ?
N33 C92 C91 75.0(8) . . ?
N33 C93 C94 113.9(11) . . ?
C99 C94 C95 121.2(14) . . ?
C99 C94 C93 117.9(13) . . ?
C95 C94 C93 120.6(13) . . ?
C94 C95 C96 115.6(14) . . ?
C97 C96 C95 119.7(15) . . ?
C96 C97 C98 123.9(16) . . ?
C97 C98 C99 115.4(15) . . ?
C94 C99 C98 123.5(14) . . ?
N36 C100 N34 113.6(10) . . ?
N34 C101 N35 109.0(10) . . ?
N35 C102 C103 113.6(10) . . ?
C104 C103 C108 118.4(11) . . ?
C104 C103 C102 121.1(10) . . ?
C108 C103 C102 120.4(11) . . ?
C103 C104 C105 121.6(11) . . ?
C104 C105 C106 119.8(12) . . ?
C107 C106 C105 119.9(11) . . ?
C106 C107 C108 120.3(11) . . ?
C107 C108 C103 119.9(12) . . ?
N38 C109 N37 107.2(9) . . ?
N39 C110 N37 114.9(10) . . ?
N38 C111 C112 116.0(10) . . ?
C113 C112 C117 117.2(12) . . ?
C113 C112 C111 127.5(12) . . ?
C117 C112 C111 115.3(12) . . ?
C112 C113 C114 122.9(13) . . ?
C115 C114 C113 119.5(14) . . ?
C114 C115 C116 120.7(13) . . ?
C115 C116 C117 117.9(13) . . ?
C112 C117 C116 121.7(13) . . ?
N42 C118 N40 110.3(11) . . ?
N41 C119 N40 116.1(12) . . ?
N42 C120 C121 108.9(11) . . ?
C126 C121 C122 117.2(13) . . ?
C126 C121 C120 119.0(14) . . ?
C122 C121 C120 123.7(12) . . ?
C123 C122 C121 120.4(13) . . ?
C124 C123 C122 120.4(15) . . ?
C123 C124 C125 119.6(15) . . ?
C124 C125 C126 121.2(14) . . ?
C121 C126 C125 120.9(15) . . ?
N43 C127 N44 116.4(11) . . ?
N45 C128 N44 110.7(11) . . ?
N45 C129 C130 114.3(12) . . ?
C135 C130 C131 116.5(14) . . ?
C135 C130 C129 122.1(14) . . ?
C131 C130 C129 121.3(12) . . ?
C130 C131 C132 121.8(14) . . ?
C133 C132 C131 120.9(16) . . ?
C132 C133 C134 117.6(16) . . ?
C135 C134 C133 122.1(14) . . ?
C134 C135 C130 120.8(15) . . ?
N46 C136 N48 108.6(11) . . ?
N47 C137 N48 113.6(11) . . ?
C139 C138 N46 114.3(9) . . ?
C144 C139 C140 116.4(11) . . ?
C144 C139 C138 120.7(12) . . ?
C140 C139 C138 122.5(12) . . ?
C139 C140 C141 120.2(13) . . ?
C142 C141 C140 120.9(13) . . ?
C141 C142 C143 121.2(13) . . ?
C144 C143 C142 118.3(13) . . ?
C143 C144 C139 122.9(13) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         1.451
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.175
####################################################################### 
# 
# 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_compound-5
_database_code_depnum_ccdc_archive 'CCDC 1038617'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H88 Cu3 Mo24 N24 O88 P2'
_chemical_formula_weight         5253

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   20.1048(8)
_cell_length_b                   15.0258(6)
_cell_length_c                   22.3646(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.2760(10)
_cell_angle_gamma                90.00
_cell_volume                     6754.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5002
_exptl_absorpt_coefficient_mu    2.741
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            48581
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         28.29
_reflns_number_total             16766
_reflns_number_gt                12744
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0467P)²+26.4033P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16641
_refine_ls_number_parameters     961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.99260(5) 1.01108(7) 0.24501(5) 0.0207(2) Uani 1 1 d . . .
Mo1 Mo 0.88105(2) 0.95437(3) 0.125769(17) 0.02831(9) Uani 1 1 d . . .
Mo2 Mo 0.83753(2) 0.91772(3) 0.284158(18) 0.03098(9) Uani 1 1 d . . .
Mo3 Mo 1.02582(2) 1.05911(3) 0.092771(16) 0.02700(9) Uani 1 1 d . . .
Mo4 Mo 1.00245(2) 1.23855(3) 0.201623(19) 0.03127(9) Uani 1 1 d . . .
Mo5 Mo 1.02824(2) 0.84301(3) 0.138433(19) 0.03144(9) Uani 1 1 d . . .
Mo6 Mo 1.14182(2) 0.88598(3) 0.26738(2) 0.03697(10) Uani 1 1 d . . .
Mo7 Mo 0.97588(2) 0.78574(3) 0.29250(2) 0.03570(10) Uani 1 1 d . . .
Mo8 Mo 0.95558(2) 1.18788(3) 0.343993(19) 0.03695(10) Uani 1 1 d . . .
Mo9 Mo 1.15329(2) 1.09647(3) 0.213139(19) 0.03253(10) Uani 1 1 d . . .
Mo10 Mo 0.84987(2) 1.14728(3) 0.225948(18) 0.02932(9) Uani 1 1 d . . .
Mo11 Mo 0.95561(3) 0.95149(3) 0.394532(19) 0.04101(11) Uani 1 1 d . . .
Mo12 Mo 1.11261(2) 1.06425(3) 0.358433(19) 0.03781(11) Uani 1 1 d . . .
O1 O 0.95630(15) 0.9463(2) 0.28588(13) 0.0267(6) Uani 1 1 d . . .
O1W O 1.1344(2) 1.3035(3) 0.8327(2) 0.0581(11) Uani 1 1 d . . .
O2 O 1.06654(15) 1.0145(2) 0.26259(13) 0.0263(6) Uani 1 1 d . . .
O2W O 1.2375(5) 1.4296(5) 0.8828(4) 0.154(4) Uani 1 1 d . . .
O3 O 0.96264(15) 1.10450(19) 0.25121(13) 0.0259(6) Uani 1 1 d . . .
O3W O 1.2533(3) 1.2256(4) 0.8498(3) 0.0839(17) Uani 1 1 d . . .
O4 O 0.98449(14) 0.98007(19) 0.18004(13) 0.0237(6) Uani 1 1 d . . .
O4W O 1.2706(5) 0.9935(7) 0.4731(6) 0.209(6) Uani 1 1 d . . .
O5 O 0.9489(2) 1.2612(3) 0.39946(17) 0.0533(11) Uani 1 1 d . . .
O6 O 0.9447(2) 0.9449(3) 0.46837(16) 0.0554(11) Uani 1 1 d . . .
O7 O 1.06991(18) 0.8255(2) 0.29595(15) 0.0376(8) Uani 1 1 d . . .
O8 O 1.0479(2) 0.7513(2) 0.09983(17) 0.0429(9) Uani 1 1 d . . .
O9 O 0.77277(18) 1.1891(2) 0.21565(17) 0.0415(8) Uani 1 1 d . . .
O10 O 0.88438(17) 0.8016(2) 0.28886(15) 0.0357(8) Uani 1 1 d . . .
O11 O 1.1568(2) 1.0899(3) 0.42044(17) 0.0539(11) Uani 1 1 d . . .
O12 O 1.2026(2) 0.8100(3) 0.26871(19) 0.0525(10) Uani 1 1 d . . .
O13 O 1.21821(18) 1.1521(3) 0.18666(17) 0.0424(9) Uani 1 1 d . . .
O14 O 1.08574(16) 1.1933(2) 0.21576(14) 0.0323(7) Uani 1 1 d . . .
O15 O 0.81451(17) 0.9372(2) 0.08062(15) 0.0379(8) Uani 1 1 d . . .
O16 O 0.90294(16) 1.2344(2) 0.19328(14) 0.0309(7) Uani 1 1 d . . .
O17 O 1.15874(18) 0.9526(3) 0.33613(16) 0.0409(8) Uani 1 1 d . . .
O18 O 0.86445(18) 0.9319(2) 0.36581(15) 0.0390(8) Uani 1 1 d . . .
O19 O 0.93273(17) 0.8558(2) 0.11148(15) 0.0327(7) Uani 1 1 d . . .
O20 O 0.97518(18) 0.8346(2) 0.37422(15) 0.0391(8) Uani 1 1 d . . .
O21 O 0.75833(18) 0.8843(2) 0.29088(17) 0.0407(8) Uani 1 1 d . . .
O22 O 0.98830(18) 1.2683(2) 0.28109(15) 0.0353(8) Uani 1 1 d . . .
O23 O 1.18614(17) 0.9832(2) 0.22338(16) 0.0363(8) Uani 1 1 d . . .
O24 O 1.01754(19) 1.3372(2) 0.16833(16) 0.0390(8) Uani 1 1 d . . .
O25 O 0.9833(2) 0.6762(2) 0.30534(19) 0.0486(10) Uani 1 1 d . . .
O26 O 1.04895(18) 1.1523(2) 0.35300(15) 0.0382(8) Uani 1 1 d . . .
O27 O 0.82835(17) 1.0389(2) 0.27301(14) 0.0333(7) Uani 1 1 d . . .
O28 O 0.93582(16) 1.0255(2) 0.07536(13) 0.0275(6) Uani 1 1 d . . .
O29 O 1.10509(16) 1.0668(2) 0.14160(14) 0.0296(7) Uani 1 1 d . . .
O30 O 1.04468(18) 0.9878(2) 0.38853(15) 0.0389(8) Uani 1 1 d . . .
O31 O 0.98549(17) 0.7912(2) 0.20975(15) 0.0338(7) Uani 1 1 d . . .
O32 O 0.87133(17) 1.1971(2) 0.30559(15) 0.0342(7) Uani 1 1 d . . .
O33 O 1.16459(17) 1.1177(2) 0.29817(15) 0.0360(8) Uani 1 1 d . . .
O34 O 1.05103(18) 1.0998(2) 0.02722(14) 0.0364(8) Uani 1 1 d . . .
O35 O 1.10004(17) 0.8628(2) 0.18735(15) 0.0350(7) Uani 1 1 d . . .
O36 O 1.04643(16) 0.9326(2) 0.08399(14) 0.0294(7) Uani 1 1 d . . .
O37 O 0.85044(16) 0.9075(2) 0.19939(14) 0.0297(7) Uani 1 1 d . . .
O38 O 0.93657(18) 1.0789(2) 0.37893(15) 0.0369(8) Uani 1 1 d . . .
O39 O 0.99758(16) 1.1620(2) 0.13130(14) 0.0293(7) Uani 1 1 d . . .
O40 O 0.85704(16) 1.0690(2) 0.16276(14) 0.0285(7) Uani 1 1 d . . .
Cu1 Cu 1.10961(3) 1.42475(4) 0.87113(3) 0.03423(14) Uani 1 1 d . . .
Cu2 Cu 1.0000 1.5000 1.0000 0.03180(18) Uani 1 2 d S . .
C1 C 1.1051(6) 1.5594(6) 0.7119(4) 0.118(5) Uani 1 1 d . . .
H1A H 1.0914 1.6057 0.6869 0.142 Uiso 1 1 calc R . .
C2 C 1.1513(3) 1.4436(4) 0.7450(3) 0.0498(15) Uani 1 1 d . . .
H2A H 1.1772 1.3923 0.7464 0.060 Uiso 1 1 calc R . .
C3 C 1.1768(4) 1.4871(6) 0.6397(3) 0.074(2) Uani 1 1 d . . .
H3A H 1.2212 1.4630 0.6458 0.088 Uiso 1 1 calc R . .
H3B H 1.1812 1.5457 0.6220 0.088 Uiso 1 1 calc R . .
C4 C 1.1386(3) 1.4281(6) 0.5968(3) 0.0619(19) Uani 1 1 d . . .
C5 C 1.1626(5) 1.3475(12) 0.5831(7) 0.175(8) Uani 1 1 d . . .
H5A H 1.2022 1.3291 0.6014 0.211 Uiso 1 1 calc R . .
C6 C 1.1308(8) 1.2901(13) 0.5427(8) 0.193(9) Uani 1 1 d . . .
H6A H 1.1472 1.2335 0.5347 0.231 Uiso 1 1 calc R . .
C7 C 1.0728(9) 1.3226(15) 0.5150(5) 0.167(10) Uani 1 1 d . . .
H7A H 1.0525 1.2906 0.4841 0.200 Uiso 1 1 calc R . .
C8 C 1.0474(9) 1.3957(13) 0.5318(9) 0.197(11) Uani 1 1 d . . .
H8A H 1.0059 1.4127 0.5166 0.236 Uiso 1 1 calc R . .
C9 C 1.0802(5) 1.4498(7) 0.5718(6) 0.126(5) Uani 1 1 d . . .
H9A H 1.0609 1.5038 0.5819 0.151 Uiso 1 1 calc R . .
C10 C 1.1555(3) 1.2980(4) 0.9644(3) 0.0492(14) Uani 1 1 d . . .
H10A H 1.1871 1.2734 0.9395 0.059 Uiso 1 1 calc R . .
C11 C 1.0968(3) 1.3267(5) 1.0396(3) 0.0532(16) Uani 1 1 d . . .
H11A H 1.0797 1.3252 1.0779 0.064 Uiso 1 1 calc R . .
C12 C 1.1837(3) 1.2068(6) 1.0557(4) 0.074(2) Uani 1 1 d . . .
H12A H 1.1704 1.1477 1.0426 0.088 Uiso 1 1 calc R . .
H12B H 1.1732 1.2124 1.0977 0.088 Uiso 1 1 calc R . .
C13 C 1.2573(3) 1.2171(4) 1.0487(3) 0.0466(13) Uani 1 1 d . . .
C14 C 1.2914(4) 1.2852(6) 1.0744(3) 0.074(2) Uani 1 1 d . . .
H14A H 1.2690 1.3247 1.0988 0.089 Uiso 1 1 calc R . .
C15 C 1.3578(4) 1.2975(7) 1.0655(4) 0.093(3) Uani 1 1 d . . .
H15A H 1.3797 1.3453 1.0835 0.111 Uiso 1 1 calc R . .
C16 C 1.3914(4) 1.2413(6) 1.0311(4) 0.086(3) Uani 1 1 d . . .
H16A H 1.4365 1.2504 1.0250 0.103 Uiso 1 1 calc R . .
C17 C 1.3602(4) 1.1714(7) 1.0052(4) 0.093(3) Uani 1 1 d . . .
H17A H 1.3838 1.1322 0.9815 0.112 Uiso 1 1 calc R . .
C18 C 1.2931(4) 1.1579(6) 1.0139(4) 0.086(3) Uani 1 1 d . . .
H18A H 1.2718 1.1091 0.9964 0.103 Uiso 1 1 calc R . .
C19 C 1.0825(3) 1.6584(4) 0.9723(2) 0.0388(11) Uani 1 1 d . . .
H19A H 1.0624 1.6913 1.0021 0.047 Uiso 1 1 calc R . .
C20 C 1.1460(3) 1.6201(4) 0.9016(2) 0.0379(11) Uani 1 1 d . . .
H20A H 1.1784 1.6218 0.8726 0.045 Uiso 1 1 calc R . .
C21 C 1.1618(3) 1.7772(4) 0.9405(3) 0.0458(13) Uani 1 1 d . . .
H21A H 1.1294 1.8217 0.9280 0.055 Uiso 1 1 calc R . .
H21B H 1.1984 1.7794 0.9130 0.055 Uiso 1 1 calc R . .
C22 C 1.1875(3) 1.7991(3) 1.0030(2) 0.0375(11) Uani 1 1 d . . .
C23 C 1.2148(3) 1.7350(4) 1.0406(3) 0.0544(15) Uani 1 1 d . . .
H23A H 1.2168 1.6760 1.0283 0.065 Uiso 1 1 calc R . .
C24 C 1.2392(3) 1.7591(5) 1.0967(3) 0.0626(18) Uani 1 1 d . . .
H24A H 1.2575 1.7162 1.1220 0.075 Uiso 1 1 calc R . .
C25 C 1.2363(3) 1.8466(5) 1.1152(3) 0.0611(18) Uani 1 1 d . . .
H25A H 1.2533 1.8631 1.1525 0.073 Uiso 1 1 calc R . .
C26 C 1.2079(3) 1.9087(5) 1.0777(3) 0.0600(17) Uani 1 1 d . . .
H26A H 1.2051 1.9677 1.0900 0.072 Uiso 1 1 calc R . .
C27 C 1.1832(3) 1.8844(4) 1.0216(3) 0.0483(14) Uani 1 1 d . . .
H27A H 1.1637 1.9270 0.9967 0.058 Uiso 1 1 calc R . .
C28 C 1.0392(3) 1.5825(4) 1.1746(3) 0.0461(13) Uani 1 1 d . . .
H28A H 1.0259 1.6009 1.2122 0.055 Uiso 1 1 calc R . .
C29 C 1.0993(3) 1.5416(4) 1.1032(3) 0.0475(13) Uani 1 1 d . . .
H29A H 1.1359 1.5257 1.0809 0.057 Uiso 1 1 calc R . .
C30 C 1.1609(3) 1.5714(6) 1.2024(3) 0.068(2) Uani 1 1 d . . .
H30A H 1.1710 1.6328 1.2123 0.082 Uiso 1 1 calc R . .
H30B H 1.1994 1.5455 1.1837 0.082 Uiso 1 1 calc R . .
C31 C 1.1451(3) 1.5207(5) 1.2582(3) 0.0536(15) Uani 1 1 d . . .
C32 C 1.1413(4) 1.4289(6) 1.2568(4) 0.076(2) Uani 1 1 d . . .
H32A H 1.1522 1.3984 1.2222 0.091 Uiso 1 1 calc R . .
C33 C 1.1214(5) 1.3826(7) 1.3063(5) 0.100(4) Uani 1 1 d . . .
H33A H 1.1197 1.3208 1.3060 0.120 Uiso 1 1 calc R . .
C34 C 1.1044(5) 1.4291(12) 1.3557(6) 0.125(5) Uani 1 1 d . . .
H34A H 1.0888 1.3984 1.3886 0.150 Uiso 1 1 calc R . .
C35 C 1.1094(6) 1.5205(12) 1.3583(5) 0.133(5) Uani 1 1 d . . .
H35A H 1.0990 1.5506 1.3932 0.160 Uiso 1 1 calc R . .
C36 C 1.1304(4) 1.5676(7) 1.3082(4) 0.089(3) Uani 1 1 d . . .
H36A H 1.1341 1.6293 1.3090 0.106 Uiso 1 1 calc R . .
N1 N 1.0865(6) 1.5470(6) 0.7679(4) 0.138(4) Uani 1 1 d . . .
N2 N 1.1161(2) 1.4731(3) 0.78931(19) 0.0409(10) Uani 1 1 d . . .
N3 N 1.1452(3) 1.4962(4) 0.6982(2) 0.0560(14) Uani 1 1 d . . .
N4 N 1.0760(2) 1.3809(3) 0.9977(2) 0.0438(11) Uani 1 1 d . . .
N5 N 1.1142(2) 1.3615(3) 0.94941(18) 0.0392(10) Uani 1 1 d . . .
N6 N 1.1458(2) 1.2733(4) 1.0212(2) 0.0501(13) Uani 1 1 d . . .
N7 N 1.0678(2) 1.5763(3) 0.95862(18) 0.0342(9) Uani 1 1 d . . .
N8 N 1.1090(2) 1.5505(3) 0.91337(18) 0.0343(9) Uani 1 1 d . . .
N9 N 1.1306(2) 1.6883(3) 0.93734(18) 0.0355(9) Uani 1 1 d . . .
N10 N 0.9984(2) 1.5688(3) 1.12968(19) 0.0353(9) Uani 1 1 d . . .
N11 N 1.0377(2) 1.5420(3) 1.0827(2) 0.0378(9) Uani 1 1 d . . .
N12 N 1.1021(2) 1.5673(4) 1.1605(2) 0.0523(12) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O4 1.531(3) . ?
P1 O1 1.531(3) . ?
P1 O2 1.530(3) . ?
P1 O3 1.535(3) . ?
Mo1 O15 1.678(3) . ?
Mo1 O19 1.841(3) . ?
Mo1 O37 1.905(3) . ?
Mo1 O28 1.918(3) . ?
Mo1 O40 1.975(3) . ?
Mo1 O4 2.416(3) . ?
Mo2 O21 1.679(3) . ?
Mo2 O27 1.847(3) . ?
Mo2 O18 1.905(4) . ?
Mo2 O37 1.925(3) . ?
Mo2 O10 1.984(3) . ?
Mo2 O1 2.426(3) . ?
Mo3 O34 1.677(3) . ?
Mo3 O39 1.865(3) . ?
Mo3 O28 1.910(3) . ?
Mo3 O29 1.915(3) . ?
Mo3 O36 1.956(3) . ?
Mo3 O4 2.446(3) . ?
Mo4 O24 1.689(3) . ?
Mo4 O14 1.829(3) . ?
Mo4 O22 1.860(3) . ?
Mo4 O39 1.949(3) . ?
Mo4 O16 2.006(3) . ?
Mo4 O3 2.443(3) . ?
Mo5 O8 1.678(3) . ?
Mo5 O35 1.816(4) . ?
Mo5 O36 1.857(3) . ?
Mo5 O31 1.987(3) . ?
Mo5 O19 2.009(3) . ?
Mo5 O4 2.433(3) . ?
Mo6 O12 1.672(4) . ?
Mo6 O7 1.835(3) . ?
Mo6 O17 1.860(4) . ?
Mo6 O23 1.984(3) . ?
Mo6 O35 1.991(4) . ?
Mo6 O2 2.454(3) . ?
Mo7 O25 1.678(4) . ?
Mo7 O10 1.855(4) . ?
Mo7 O31 1.867(3) . ?
Mo7 O20 1.970(4) . ?
Mo7 O7 1.982(4) . ?
Mo7 O1 2.449(3) . ?
Mo8 O5 1.667(4) . ?
Mo8 O38 1.858(4) . ?
Mo8 O32 1.887(4) . ?
Mo8 O26 1.958(4) . ?
Mo8 O22 1.978(3) . ?
Mo8 O3 2.431(3) . ?
Mo9 O13 1.669(3) . ?
Mo9 O23 1.838(3) . ?
Mo9 O29 1.905(3) . ?
Mo9 O33 1.937(3) . ?
Mo9 O14 1.991(3) . ?
Mo9 O2 2.423(3) . ?
Mo10 O9 1.684(4) . ?
Mo10 O40 1.847(3) . ?
Mo10 O16 1.850(3) . ?
Mo10 O32 1.971(3) . ?
Mo10 O27 1.992(3) . ?
Mo10 O3 2.412(3) . ?
Mo11 O6 1.674(4) . ?
Mo11 O20 1.858(4) . ?
Mo11 O30 1.880(4) . ?
Mo11 O18 1.951(4) . ?
Mo11 O38 1.982(4) . ?
Mo11 O1 2.432(3) . ?
Mo12 O11 1.675(4) . ?
Mo12 O26 1.843(4) . ?
Mo12 O33 1.902(3) . ?
Mo12 O30 1.918(3) . ?
Mo12 O17 1.986(4) . ?
Mo12 O2 2.434(3) . ?
O1W Cu1 2.080(4) . ?
Cu1 N2 1.976(4) . ?
Cu1 N5 1.993(4) . ?
Cu1 N8 2.112(4) . ?
Cu1 N10 2.174(4) 3_787 ?
Cu2 N7 2.021(4) . ?
Cu2 N7 2.021(4) 3_787 ?
Cu2 N11 2.082(5) . ?
Cu2 N11 2.082(5) 3_787 ?
Cu2 N4 2.354(5) . ?
Cu2 N4 2.354(5) 3_787 ?
C1 N3 1.288(9) . ?
C1 N1 1.327(11) . ?
C1 H1A 0.9300 . ?
C2 N2 1.309(7) . ?
C2 N3 1.314(7) . ?
C2 H2A 0.9300 . ?
C3 N3 1.473(8) . ?
C3 C4 1.505(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.330(11) . ?
C4 C5 1.341(16) . ?
C5 C6 1.395(18) . ?
C5 H5A 0.9300 . ?
C6 C7 1.40(2) . ?
C6 H6A 0.9300 . ?
C7 C8 1.27(2) . ?
C7 H7A 0.9300 . ?
C8 C9 1.367(19) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 N5 1.304(7) . ?
C10 N6 1.342(7) . ?
C10 H10A 0.9300 . ?
C11 N4 1.305(7) . ?
C11 N6 1.340(8) . ?
C11 H11A 0.9300 . ?
C12 N6 1.466(8) . ?
C12 C13 1.500(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.352(9) . ?
C13 C18 1.393(11) . ?
C14 C15 1.365(10) . ?
C14 H14A 0.9300 . ?
C15 C16 1.338(11) . ?
C15 H15A 0.9300 . ?
C16 C17 1.347(11) . ?
C16 H16A 0.9300 . ?
C17 C18 1.381(11) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 N7 1.303(7) . ?
C19 N9 1.336(6) . ?
C19 H19A 0.9300 . ?
C20 N8 1.314(6) . ?
C20 N9 1.339(7) . ?
C20 H20A 0.9300 . ?
C21 N9 1.476(6) . ?
C21 C22 1.515(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.351(8) . ?
C22 C23 1.385(8) . ?
C23 C24 1.384(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.378(10) . ?
C24 H24A 0.9300 . ?
C25 C26 1.371(10) . ?
C25 H25A 0.9300 . ?
C26 C27 1.387(9) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 N10 1.299(7) . ?
C28 N12 1.330(8) . ?
C28 H28A 0.9300 . ?
C29 N11 1.310(7) . ?
C29 N12 1.338(8) . ?
C29 H29A 0.9300 . ?
C30 N12 1.494(8) . ?
C30 C31 1.501(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C36 1.360(10) . ?
C31 C32 1.380(10) . ?
C32 C33 1.376(12) . ?
C32 H32A 0.9300 . ?
C33 C34 1.356(16) . ?
C33 H33A 0.9300 . ?
C34 C35 1.378(18) . ?
C34 H34A 0.9300 . ?
C35 C36 1.399(16) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
N1 N2 1.343(8) . ?
N4 N5 1.370(6) . ?
N7 N8 1.378(5) . ?
N10 N11 1.387(6) . ?
N10 Cu1 2.174(4) 3_787 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 P1 O1 109.34(17) . . ?
O4 P1 O2 109.64(17) . . ?
O1 P1 O2 109.94(17) . . ?
O4 P1 O3 109.29(17) . . ?
O1 P1 O3 109.51(17) . . ?
O2 P1 O3 109.11(17) . . ?
O15 Mo1 O19 102.55(16) . . ?
O15 Mo1 O37 101.22(16) . . ?
O19 Mo1 O37 92.70(14) . . ?
O15 Mo1 O28 101.09(15) . . ?
O19 Mo1 O28 90.71(14) . . ?
O37 Mo1 O28 156.11(13) . . ?
O15 Mo1 O40 100.79(16) . . ?
O19 Mo1 O40 156.66(14) . . ?
O37 Mo1 O40 82.74(13) . . ?
O28 Mo1 O40 84.81(13) . . ?
O15 Mo1 O4 173.17(14) . . ?
O19 Mo1 O4 74.50(12) . . ?
O37 Mo1 O4 85.18(12) . . ?
O28 Mo1 O4 72.98(12) . . ?
O40 Mo1 O4 82.30(12) . . ?
O21 Mo2 O27 102.38(17) . . ?
O21 Mo2 O18 101.38(17) . . ?
O27 Mo2 O18 92.53(15) . . ?
O21 Mo2 O37 102.31(16) . . ?
O27 Mo2 O37 87.76(14) . . ?
O18 Mo2 O37 155.66(14) . . ?
O21 Mo2 O10 100.53(16) . . ?
O27 Mo2 O10 156.93(14) . . ?
O18 Mo2 O10 85.61(15) . . ?
O37 Mo2 O10 84.72(14) . . ?
O21 Mo2 O1 170.58(15) . . ?
O27 Mo2 O1 85.56(13) . . ?
O18 Mo2 O1 72.92(12) . . ?
O37 Mo2 O1 82.85(12) . . ?
O10 Mo2 O1 71.89(12) . . ?
O34 Mo3 O39 101.68(16) . . ?
O34 Mo3 O28 102.80(15) . . ?
O39 Mo3 O28 90.97(14) . . ?
O34 Mo3 O29 102.27(16) . . ?
O39 Mo3 O29 86.80(14) . . ?
O28 Mo3 O29 154.76(13) . . ?
O34 Mo3 O36 101.41(15) . . ?
O39 Mo3 O36 156.84(13) . . ?
O28 Mo3 O36 85.66(13) . . ?
O29 Mo3 O36 86.60(14) . . ?
O34 Mo3 O4 171.56(14) . . ?
O39 Mo3 O4 85.50(12) . . ?
O28 Mo3 O4 72.37(11) . . ?
O29 Mo3 O4 82.39(12) . . ?
O36 Mo3 O4 71.63(11) . . ?
O24 Mo4 O14 103.30(17) . . ?
O24 Mo4 O22 104.09(16) . . ?
O14 Mo4 O22 94.76(15) . . ?
O24 Mo4 O39 99.69(15) . . ?
O14 Mo4 O39 87.09(14) . . ?
O22 Mo4 O39 155.01(14) . . ?
O24 Mo4 O16 100.06(16) . . ?
O14 Mo4 O16 155.80(14) . . ?
O22 Mo4 O16 85.58(14) . . ?
O39 Mo4 O16 82.80(13) . . ?
O24 Mo4 O3 170.94(15) . . ?
O14 Mo4 O3 85.56(13) . . ?
O22 Mo4 O3 72.87(12) . . ?
O39 Mo4 O3 82.46(12) . . ?
O16 Mo4 O3 71.38(12) . . ?
O8 Mo5 O35 104.56(18) . . ?
O8 Mo5 O36 101.91(16) . . ?
O35 Mo5 O36 96.35(15) . . ?
O8 Mo5 O31 101.67(16) . . ?
O35 Mo5 O31 86.15(14) . . ?
O36 Mo5 O31 154.82(13) . . ?
O8 Mo5 O19 99.14(17) . . ?
O35 Mo5 O19 155.02(14) . . ?
O36 Mo5 O19 86.25(14) . . ?
O31 Mo5 O19 81.42(14) . . ?
O8 Mo5 O4 169.55(16) . . ?
O35 Mo5 O4 85.42(13) . . ?
O36 Mo5 O4 73.44(11) . . ?
O31 Mo5 O4 81.83(12) . . ?
O19 Mo5 O4 71.47(11) . . ?
O12 Mo6 O7 103.70(18) . . ?
O12 Mo6 O17 103.44(19) . . ?
O7 Mo6 O17 96.29(16) . . ?
O12 Mo6 O23 100.11(17) . . ?
O7 Mo6 O23 154.65(15) . . ?
O17 Mo6 O23 86.43(15) . . ?
O12 Mo6 O35 100.97(18) . . ?
O7 Mo6 O35 84.64(15) . . ?
O17 Mo6 O35 154.58(15) . . ?
O23 Mo6 O35 82.42(14) . . ?
O12 Mo6 O2 171.00(16) . . ?
O7 Mo6 O2 85.12(13) . . ?
O17 Mo6 O2 73.38(13) . . ?
O23 Mo6 O2 71.47(12) . . ?
O35 Mo6 O2 81.42(12) . . ?
O25 Mo7 O10 102.62(18) . . ?
O25 Mo7 O31 101.66(18) . . ?
O10 Mo7 O31 94.32(15) . . ?
O25 Mo7 O20 102.11(18) . . ?
O10 Mo7 O20 88.01(15) . . ?
O31 Mo7 O20 154.98(15) . . ?
O25 Mo7 O7 101.98(18) . . ?
O10 Mo7 O7 155.08(15) . . ?
O31 Mo7 O7 84.58(15) . . ?
O20 Mo7 O7 83.00(15) . . ?
O25 Mo7 O1 172.37(16) . . ?
O10 Mo7 O1 73.31(13) . . ?
O31 Mo7 O1 85.21(12) . . ?
O20 Mo7 O1 71.59(12) . . ?
O7 Mo7 O1 81.80(13) . . ?
O5 Mo8 O38 104.43(19) . . ?
O5 Mo8 O32 101.77(19) . . ?
O38 Mo8 O32 93.75(15) . . ?
O5 Mo8 O26 101.33(19) . . ?
O38 Mo8 O26 85.53(15) . . ?
O32 Mo8 O26 156.31(14) . . ?
O5 Mo8 O22 99.16(18) . . ?
O38 Mo8 O22 155.81(14) . . ?
O32 Mo8 O22 86.60(15) . . ?
O26 Mo8 O22 84.63(15) . . ?
O5 Mo8 O3 169.48(17) . . ?
O38 Mo8 O3 85.48(13) . . ?
O32 Mo8 O3 73.64(12) . . ?
O26 Mo8 O3 82.71(12) . . ?
O22 Mo8 O3 71.39(11) . . ?
O13 Mo9 O23 103.05(17) . . ?
O13 Mo9 O29 101.91(16) . . ?
O23 Mo9 O29 93.61(15) . . ?
O13 Mo9 O33 100.97(16) . . ?
O23 Mo9 O33 89.77(16) . . ?
O29 Mo9 O33 155.46(14) . . ?
O13 Mo9 O14 100.61(17) . . ?
O23 Mo9 O14 156.33(14) . . ?
O29 Mo9 O14 82.01(13) . . ?
O33 Mo9 O14 85.19(14) . . ?
O13 Mo9 O2 173.22(15) . . ?
O23 Mo9 O2 74.49(13) . . ?
O29 Mo9 O2 84.64(12) . . ?
O33 Mo9 O2 72.87(12) . . ?
O14 Mo9 O2 81.93(12) . . ?
O9 Mo10 O40 102.74(16) . . ?
O9 Mo10 O16 102.65(16) . . ?
O40 Mo10 O16 95.35(14) . . ?
O9 Mo10 O32 99.45(16) . . ?
O40 Mo10 O32 156.09(14) . . ?
O16 Mo10 O32 88.35(14) . . ?
O9 Mo10 O27 99.64(16) . . ?
O40 Mo10 O27 84.56(13) . . ?
O16 Mo10 O27 157.14(15) . . ?
O32 Mo10 O27 83.04(14) . . ?
O9 Mo10 O3 171.65(15) . . ?
O40 Mo10 O3 85.44(12) . . ?
O16 Mo10 O3 74.55(12) . . ?
O32 Mo10 O3 72.77(12) . . ?
O27 Mo10 O3 82.67(12) . . ?
O6 Mo11 O20 102.64(19) . . ?
O6 Mo11 O30 103.52(18) . . ?
O20 Mo11 O30 92.85(16) . . ?
O6 Mo11 O18 99.97(18) . . ?
O20 Mo11 O18 88.84(16) . . ?
O30 Mo11 O18 155.47(14) . . ?
O6 Mo11 O38 101.63(19) . . ?
O20 Mo11 O38 155.64(14) . . ?
O30 Mo11 O38 83.54(15) . . ?
O18 Mo11 O38 84.90(15) . . ?
O6 Mo11 O1 171.11(16) . . ?
O20 Mo11 O1 73.72(13) . . ?
O30 Mo11 O1 84.90(13) . . ?
O18 Mo11 O1 72.08(12) . . ?
O38 Mo11 O1 81.95(12) . . ?
O11 Mo12 O26 104.1(2) . . ?
O11 Mo12 O33 101.55(17) . . ?
O26 Mo12 O33 92.39(16) . . ?
O11 Mo12 O30 102.45(17) . . ?
O26 Mo12 O30 87.39(16) . . ?
O33 Mo12 O30 155.30(15) . . ?
O11 Mo12 O17 99.2(2) . . ?
O26 Mo12 O17 156.56(15) . . ?
O33 Mo12 O17 84.93(15) . . ?
O30 Mo12 O17 85.55(16) . . ?
O11 Mo12 O2 169.81(18) . . ?
O26 Mo12 O2 84.99(13) . . ?
O33 Mo12 O2 73.14(12) . . ?
O30 Mo12 O2 82.25(13) . . ?
O17 Mo12 O2 71.93(13) . . ?
P1 O1 Mo2 125.83(17) . . ?
P1 O1 Mo11 126.15(17) . . ?
Mo2 O1 Mo11 89.65(10) . . ?
P1 O1 Mo7 125.74(17) . . ?
Mo2 O1 Mo7 89.03(10) . . ?
Mo11 O1 Mo7 88.59(10) . . ?
P1 O2 Mo9 127.21(16) . . ?
P1 O2 Mo12 125.80(17) . . ?
Mo9 O2 Mo12 88.97(10) . . ?
P1 O2 Mo6 125.44(17) . . ?
Mo9 O2 Mo6 88.31(10) . . ?
Mo12 O2 Mo6 88.92(10) . . ?
P1 O3 Mo10 126.25(17) . . ?
P1 O3 Mo8 125.37(17) . . ?
Mo10 O3 Mo8 89.44(10) . . ?
P1 O3 Mo4 125.44(16) . . ?
Mo10 O3 Mo4 89.41(10) . . ?
Mo8 O3 Mo4 89.34(10) . . ?
P1 O4 Mo1 126.71(16) . . ?
P1 O4 Mo5 126.08(17) . . ?
Mo1 O4 Mo5 89.26(10) . . ?
P1 O4 Mo3 125.35(16) . . ?
Mo1 O4 Mo3 88.89(10) . . ?
Mo5 O4 Mo3 88.49(9) . . ?
Mo6 O7 Mo7 153.37(19) . . ?
Mo7 O10 Mo2 125.77(18) . . ?
Mo4 O14 Mo9 152.76(19) . . ?
Mo10 O16 Mo4 124.61(17) . . ?
Mo6 O17 Mo12 125.76(18) . . ?
Mo2 O18 Mo11 125.27(17) . . ?
Mo1 O19 Mo5 124.37(17) . . ?
Mo11 O20 Mo7 125.82(18) . . ?
Mo4 O22 Mo8 126.40(17) . . ?
Mo9 O23 Mo6 125.43(18) . . ?
Mo12 O26 Mo8 149.9(2) . . ?
Mo2 O27 Mo10 148.79(18) . . ?
Mo3 O28 Mo1 125.52(16) . . ?
Mo9 O29 Mo3 153.43(18) . . ?
Mo11 O30 Mo12 152.4(2) . . ?
Mo7 O31 Mo5 150.4(2) . . ?
Mo8 O32 Mo10 124.03(17) . . ?
Mo12 O33 Mo9 124.90(18) . . ?
Mo5 O35 Mo6 152.12(19) . . ?
Mo5 O36 Mo3 126.41(16) . . ?
Mo1 O37 Mo2 151.00(18) . . ?
Mo8 O38 Mo11 152.2(2) . . ?
Mo3 O39 Mo4 148.41(18) . . ?
Mo10 O40 Mo1 154.14(18) . . ?
N2 Cu1 N5 170.57(18) . . ?
N2 Cu1 O1W 85.34(17) . . ?
N5 Cu1 O1W 86.43(18) . . ?
N2 Cu1 N8 94.95(17) . . ?
N5 Cu1 N8 91.98(17) . . ?
O1W Cu1 N8 166.45(18) . . ?
N2 Cu1 N10 93.57(18) . 3_787 ?
N5 Cu1 N10 93.16(17) . 3_787 ?
O1W Cu1 N10 106.50(17) . 3_787 ?
N8 Cu1 N10 87.01(16) . 3_787 ?
N7 Cu2 N7 180.0 . 3_787 ?
N7 Cu2 N11 89.98(16) . . ?
N7 Cu2 N11 90.02(16) 3_787 . ?
N7 Cu2 N11 90.02(16) . 3_787 ?
N7 Cu2 N11 89.98(16) 3_787 3_787 ?
N11 Cu2 N11 180.0 . 3_787 ?
N7 Cu2 N4 88.67(17) . . ?
N7 Cu2 N4 91.33(17) 3_787 . ?
N11 Cu2 N4 91.52(17) . . ?
N11 Cu2 N4 88.48(17) 3_787 . ?
N7 Cu2 N4 91.33(17) . 3_787 ?
N7 Cu2 N4 88.66(17) 3_787 3_787 ?
N11 Cu2 N4 88.47(17) . 3_787 ?
N11 Cu2 N4 91.53(17) 3_787 3_787 ?
N4 Cu2 N4 180.0 . 3_787 ?
N3 C1 N1 108.2(6) . . ?
N3 C1 H1A 125.9 . . ?
N1 C1 H1A 125.9 . . ?
N2 C2 N3 110.9(5) . . ?
N2 C2 H2A 124.5 . . ?
N3 C2 H2A 124.5 . . ?
N3 C3 C4 113.4(6) . . ?
N3 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N3 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C9 C4 C5 116.3(10) . . ?
C9 C4 C3 123.9(9) . . ?
C5 C4 C3 119.8(8) . . ?
C6 C5 C4 123.0(14) . . ?
C6 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
C5 C6 C7 115.9(17) . . ?
C5 C6 H6A 122.1 . . ?
C7 C6 H6A 122.1 . . ?
C8 C7 C6 120.6(16) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C7 C8 C9 121.0(17) . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C4 C9 C8 122.6(14) . . ?
C4 C9 H9A 118.7 . . ?
C8 C9 H9A 118.7 . . ?
N5 C10 N6 109.9(5) . . ?
N5 C10 H10A 125.1 . . ?
N6 C10 H10A 125.1 . . ?
N4 C11 N6 112.3(5) . . ?
N4 C11 H11A 123.8 . . ?
N6 C11 H11A 123.8 . . ?
N6 C12 C13 112.1(5) . . ?
N6 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N6 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C18 117.2(6) . . ?
C14 C13 C12 121.7(7) . . ?
C18 C13 C12 121.1(7) . . ?
C13 C14 C15 121.9(7) . . ?
C13 C14 H14A 119.0 . . ?
C15 C14 H14A 119.0 . . ?
C16 C15 C14 120.4(7) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C17 120.2(7) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C16 C17 C18 120.1(8) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 119.9 . . ?
C13 C18 C17 120.2(7) . . ?
C13 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
N7 C19 N9 110.2(5) . . ?
N7 C19 H19A 124.9 . . ?
N9 C19 H19A 124.9 . . ?
N8 C20 N9 110.5(4) . . ?
N8 C20 H20A 124.7 . . ?
N9 C20 H20A 124.7 . . ?
N9 C21 C22 112.1(4) . . ?
N9 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
N9 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C27 C22 C23 120.0(5) . . ?
C27 C22 C21 117.9(5) . . ?
C23 C22 C21 122.1(5) . . ?
C24 C23 C22 119.7(6) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C25 120.3(6) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C26 C25 C24 119.0(6) . . ?
C26 C25 H25A 120.5 . . ?
C24 C25 H25A 120.5 . . ?
C25 C26 C27 120.6(6) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C22 C27 C26 120.3(6) . . ?
C22 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
N10 C28 N12 112.1(5) . . ?
N10 C28 H28A 124.0 . . ?
N12 C28 H28A 124.0 . . ?
N11 C29 N12 110.6(5) . . ?
N11 C29 H29A 124.7 . . ?
N12 C29 H29A 124.7 . . ?
N12 C30 C31 108.8(5) . . ?
N12 C30 H30A 109.9 . . ?
C31 C30 H30A 109.9 . . ?
N12 C30 H30B 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C36 C31 C32 121.6(8) . . ?
C36 C31 C30 118.3(8) . . ?
C32 C31 C30 120.0(7) . . ?
C33 C32 C31 120.2(9) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C34 C33 C32 118.6(11) . . ?
C34 C33 H33A 120.7 . . ?
C32 C33 H33A 120.7 . . ?
C33 C34 C35 121.9(11) . . ?
C33 C34 H34A 119.0 . . ?
C35 C34 H34A 119.0 . . ?
C34 C35 C36 119.5(11) . . ?
C34 C35 H35A 120.3 . . ?
C36 C35 H35A 120.3 . . ?
C31 C36 C35 118.2(11) . . ?
C31 C36 H36A 120.9 . . ?
C35 C36 H36A 120.9 . . ?
C1 N1 N2 108.7(7) . . ?
C2 N2 N1 104.6(5) . . ?
C2 N2 Cu1 128.7(4) . . ?
N1 N2 Cu1 126.6(5) . . ?
C1 N3 C2 107.5(6) . . ?
C1 N3 C3 124.3(6) . . ?
C2 N3 C3 128.1(6) . . ?
C11 N4 N5 104.8(5) . . ?
C11 N4 Cu2 131.1(4) . . ?
N5 N4 Cu2 123.7(3) . . ?
C10 N5 N4 108.6(4) . . ?
C10 N5 Cu1 126.3(4) . . ?
N4 N5 Cu1 125.1(3) . . ?
C11 N6 C10 104.4(5) . . ?
C11 N6 C12 128.6(5) . . ?
C10 N6 C12 126.9(6) . . ?
C19 N7 N8 107.6(4) . . ?
C19 N7 Cu2 125.5(3) . . ?
N8 N7 Cu2 126.8(3) . . ?
C20 N8 N7 106.0(4) . . ?
C20 N8 Cu1 127.9(3) . . ?
N7 N8 Cu1 126.2(3) . . ?
C20 N9 C19 105.7(4) . . ?
C20 N9 C21 128.1(4) . . ?
C19 N9 C21 126.1(5) . . ?
C28 N10 N11 105.8(4) . . ?
C28 N10 Cu1 127.8(4) . 3_787 ?
N11 N10 Cu1 126.3(3) . 3_787 ?
C29 N11 N10 106.6(5) . . ?
C29 N11 Cu2 129.1(4) . . ?
N10 N11 Cu2 124.0(3) . . ?
C29 N12 C28 104.9(5) . . ?
C29 N12 C30 129.0(6) . . ?
C28 N12 C30 125.9(6) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.209
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.135
####################################################################### 
# 
# 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_compound-6
_database_code_depnum_ccdc_archive 'CCDC 1038618'
_audit_update_record             
;
2015-06-12 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C144 H186 Cu7 N48 O146 P4 W36'
_chemical_formula_weight         12112

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   15.9727(9)
_cell_length_b                   32.1210(18)
_cell_length_c                   23.7892(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.7410(10)
_cell_angle_gamma                90.00
_cell_volume                     12179.3(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10622
_exptl_absorpt_coefficient_mu    17.643
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.074
_exptl_absorpt_correction_T_max  0.120
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'

_exptl_special_details           
; 
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            30239
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         28.28
_reflns_number_total             30239
_reflns_number_gt                20770
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
 During the new refinements of compound 6, the restraint command 'ISOR' was used to refine the non-H atoms with ADP problems. 
These atoms are as follows: O36, C61, C62 and C55. The soft restraints of SIMU were applied on the disordered atoms to keep 
their geometries and atomic displacement parameters reasonable. During the refinement of compound 6, command 'SIMU' was used 
to atoms $C to restraint these atoms with similar thermal parameters. 
The reported refinements of 6 are of the guest-free structures using the *.hkp files produced by using the SQUEEZE routine. 
There are sixteen solvent water molecules in the crystal structure.
This water molecule was directly included in the final molecular formula based on the elemental analysis and SQUEEZE analysis.
Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0347P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         30239
_refine_ls_number_parameters     1663
_refine_ls_number_restraints     6048
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 1.13779(13) 0.34585(6) 0.79407(9) 0.0066(4) Uani 1 1 d U . .
W1 W 0.96188(2) 0.359578(11) 0.699882(16) 0.01261(8) Uani 1 1 d U . .
O1 O 1.0801(4) 0.34656(17) 0.8455(2) 0.0129(10) Uani 1 1 d U . .
O1W O 0.7193(4) 0.2961(2) 0.6399(3) 0.0241(15) Uani 1 1 d U . .
Cu1 Cu 0.76202(7) 0.40987(3) 0.49143(5) 0.0193(2) Uani 1 1 d U . .
C1 C 0.6723(7) 0.4445(4) 0.5919(5) 0.0340(16) Uani 1 1 d U . .
H1A H 0.6589 0.4705 0.5766 0.041 Uiso 1 1 calc R . .
N1 N 0.7145(5) 0.3815(3) 0.6016(4) 0.0254(12) Uani 1 1 d U . .
P2 P 1.28274(13) 0.34581(7) 0.66523(9) 0.0080(4) Uani 1 1 d U . .
W2 W 1.09949(2) 0.359341(11) 0.577483(15) 0.01232(8) Uani 1 1 d U . .
O2 O 1.0931(4) 0.37200(17) 0.7475(3) 0.0143(10) Uani 1 1 d U . .
O2W O 0.6794(5) 0.4663(2) 0.4588(3) 0.0437(18) Uani 1 1 d U . .
Cu2 Cu 0.77761(7) 0.32982(3) 0.58459(5) 0.0189(3) Uani 1 1 d U . .
C2 C 0.6824(7) 0.3944(3) 0.6488(5) 0.0337(15) Uani 1 1 d U . .
H2A H 0.6782 0.3781 0.6809 0.040 Uiso 1 1 calc R . .
N2 N 0.7080(5) 0.4149(3) 0.5647(4) 0.0262(12) Uani 1 1 d U . .
W3 W 1.32264(2) 0.337911(11) 0.883628(15) 0.01340(8) Uani 1 1 d U . .
O3 O 1.1463(4) 0.30071(17) 0.7762(2) 0.0123(10) Uani 1 1 d U . .
Cu3 Cu 0.91309(7) 0.32931(3) 0.48036(5) 0.0158(2) Uani 1 1 d U . .
C3 C 0.6246(7) 0.4597(4) 0.6883(5) 0.0427(16) Uani 1 1 d U . .
H3A H 0.5735 0.4474 0.7006 0.051 Uiso 1 1 calc R . .
H3B H 0.6106 0.4870 0.6728 0.051 Uiso 1 1 calc R . .
N3 N 0.6572(6) 0.4335(3) 0.6438(4) 0.0362(16) Uani 1 1 d U . .
W4 W 1.45956(2) 0.338321(12) 0.761123(16) 0.01502(8) Uani 1 1 d U . .
O4 O 1.2220(4) 0.36464(18) 0.8141(3) 0.0141(10) Uani 1 1 d U . .
Cu4 Cu 1.0000 0.5000 1.0000 0.0173(3) Uani 1 2 d SU . .
C4 C 0.6850(8) 0.4648(4) 0.7376(6) 0.0456(17) Uani 1 1 d U . .
N4 N 0.9056(5) 0.4368(3) 0.5643(4) 0.0266(12) Uani 1 1 d U . .
W5 W 1.20879(2) 0.244905(11) 0.828905(16) 0.01352(8) Uani 1 1 d U . .
O5 O 1.2580(4) 0.30139(18) 0.6766(3) 0.0141(10) Uani 1 1 d U . .
C5 C 0.7598(8) 0.4832(4) 0.7337(6) 0.0512(18) Uani 1 1 d U . .
H5A H 0.7733 0.4932 0.6987 0.061 Uiso 1 1 calc R . .
N5 N 0.9303(5) 0.5023(2) 0.5532(4) 0.0251(14) Uani 1 1 d U . .
W6 W 1.04071(2) 0.255357(11) 0.737028(16) 0.01330(8) Uani 1 1 d U . .
O6 O 1.3402(4) 0.34594(18) 0.6136(3) 0.0156(10) Uani 1 1 d U . .
C6 C 0.8174(9) 0.4879(4) 0.7785(6) 0.0548(19) Uani 1 1 d U . .
H6A H 0.8675 0.5020 0.7743 0.066 Uiso 1 1 calc R . .
N6 N 0.8493(5) 0.4514(2) 0.5228(4) 0.0244(12) Uani 1 1 d U . .
W7 W 1.24909(2) 0.432521(11) 0.847437(16) 0.01395(8) Uani 1 1 d U . .
O7 O 1.3343(4) 0.36553(18) 0.7147(3) 0.0154(10) Uani 1 1 d U . .
C7 C 0.8005(9) 0.4718(4) 0.8284(6) 0.062(2) Uani 1 1 d U . .
H7A H 0.8383 0.4749 0.8595 0.074 Uiso 1 1 calc R . .
N7 N 0.6744(5) 0.3293(2) 0.4994(4) 0.0243(13) Uani 1 1 d U . .
W8 W 1.34723(2) 0.244423(11) 0.707192(16) 0.01511(8) Uani 1 1 d U . .
O8 O 1.2051(4) 0.37220(18) 0.6471(2) 0.0127(9) Uani 1 1 d U . .
C8 C 0.7259(9) 0.4505(5) 0.8331(7) 0.063(2) Uani 1 1 d U . .
H8A H 0.7152 0.4368 0.8663 0.075 Uiso 1 1 calc R . .
N8 N 0.6785(5) 0.3660(2) 0.4705(4) 0.0236(12) Uani 1 1 d U . .
W9 W 1.03877(2) 0.406078(11) 0.892615(16) 0.01378(8) Uani 1 1 d U . .
O9 O 1.2735(4) 0.47917(19) 0.8771(3) 0.0226(15) Uani 1 1 d U . .
C9 C 0.6664(9) 0.4500(4) 0.7865(6) 0.0577(18) Uani 1 1 d U . .
H9A H 0.6132 0.4391 0.7906 0.069 Uiso 1 1 calc R . .
N9 N 0.5713(5) 0.3311(3) 0.4341(4) 0.0260(14) Uani 1 1 d U . .
W10 W 1.17921(2) 0.254636(11) 0.615375(16) 0.01476(8) Uani 1 1 d U . .
O10 O 1.4343(4) 0.4806(2) 0.7333(3) 0.0238(15) Uani 1 1 d U . .
C10 C 0.9522(6) 0.4680(3) 0.5810(4) 0.0268(14) Uani 1 1 d U . .
H10A H 0.9956 0.4664 0.6089 0.032 Uiso 1 1 calc R . .
N10 N 0.8800(5) 0.3694(2) 0.4161(3) 0.0232(12) Uani 1 1 d U . .
W11 W 1.06487(2) 0.444667(11) 0.748004(16) 0.01390(8) Uani 1 1 d U . .
O11 O 1.4066(4) 0.2017(2) 0.7225(3) 0.0230(15) Uani 1 1 d U . .
C11 C 0.8659(6) 0.4920(3) 0.5176(4) 0.0257(15) Uani 1 1 d U . .
H11A H 0.8370 0.5102 0.4929 0.031 Uiso 1 1 calc R . .
N11 N 0.8187(5) 0.3992(2) 0.4184(4) 0.0232(13) Uani 1 1 d U . .
W12 W 1.38592(2) 0.433284(12) 0.725680(16) 0.01586(8) Uani 1 1 d U . .
O12 O 1.4543(4) 0.4439(2) 0.5404(3) 0.0305(17) Uani 1 1 d U . .
C12 C 0.9648(7) 0.5446(3) 0.5607(5) 0.0323(15) Uani 1 1 d U . .
H12A H 0.9564 0.5596 0.5254 0.039 Uiso 1 1 calc R . .
H12B H 1.0247 0.5426 0.5698 0.039 Uiso 1 1 calc R . .
N12 N 0.8556(6) 0.3966(3) 0.3327(4) 0.0299(15) Uani 1 1 d U . .
W13 W 1.11308(2) 0.311716(11) 0.933402(15) 0.01374(8) Uani 1 1 d U . .
O13 O 0.8661(4) 0.35498(19) 0.6635(3) 0.0218(11) Uani 1 1 d U . .
C13 C 0.9258(7) 0.5690(3) 0.6062(5) 0.0302(16) Uani 1 1 d U . .
N13 N 0.9469(6) 0.2663(3) 0.3937(4) 0.0340(14) Uani 1 1 d U . .
W14 W 1.20289(2) 0.443915(11) 0.626129(16) 0.01534(8) Uani 1 1 d U . .
O14 O 1.5629(4) 0.2853(2) 0.6009(3) 0.0275(16) Uani 1 1 d U . .
C14 C 0.9447(7) 0.5601(3) 0.6625(5) 0.0354(17) Uani 1 1 d U . .
H14A H 0.9808 0.5382 0.6719 0.042 Uiso 1 1 calc R . .
N14 N 0.9820(5) 0.2961(2) 0.4308(3) 0.0213(13) Uani 1 1 d U . .
W15 W 1.46849(2) 0.308301(13) 0.611518(17) 0.01908(9) Uani 1 1 d U . .
O15 O 1.3335(4) 0.43126(18) 0.7936(3) 0.0170(10) Uani 1 1 d U . .
C15 C 0.9125(7) 0.5824(4) 0.7043(5) 0.0402(19) Uani 1 1 d U . .
H15A H 0.9281 0.5767 0.7419 0.048 Uiso 1 1 calc R . .
N15 N 1.0792(5) 0.2632(3) 0.3890(4) 0.0271(14) Uani 1 1 d U . .
W16 W 1.29759(2) 0.321412(12) 0.521760(16) 0.01657(8) Uani 1 1 d U . .
O16 O 1.0329(4) 0.49537(19) 0.7478(3) 0.0244(15) Uani 1 1 d U . .
C16 C 0.8562(8) 0.6137(4) 0.6900(5) 0.041(2) Uani 1 1 d U . .
H16A H 0.8316 0.6283 0.7184 0.050 Uiso 1 1 calc R . .
N16 N 0.9012(5) 0.2788(2) 0.5296(3) 0.0213(12) Uani 1 1 d U . .
W17 W 0.93967(2) 0.319436(11) 0.843870(16) 0.01503(8) Uani 1 1 d U . .
O17 O 1.3915(4) 0.3246(2) 0.9375(3) 0.0217(14) Uani 1 1 d U . .
C17 C 0.8355(8) 0.6239(4) 0.6348(5) 0.0402(19) Uani 1 1 d U . .
H17A H 0.7989 0.6458 0.6258 0.048 Uiso 1 1 calc R . .
N17 N 0.8482(5) 0.2800(2) 0.5729(3) 0.0220(13) Uani 1 1 d U . .
W18 W 1.40384(3) 0.405269(13) 0.575110(17) 0.02197(9) Uani 1 1 d U . .
O18 O 1.2454(4) 0.20127(19) 0.8632(3) 0.0228(15) Uani 1 1 d U . .
C18 C 0.8701(7) 0.6009(3) 0.5924(5) 0.0347(18) Uani 1 1 d U . .
H18A H 0.8558 0.6071 0.5548 0.042 Uiso 1 1 calc R . .
N18 N 0.9117(5) 0.2192(3) 0.5736(4) 0.0253(14) Uani 1 1 d U . .
O19 O 1.0266(4) 0.35674(19) 0.5210(3) 0.0189(11) Uani 1 1 d U . .
C19 C 0.6156(6) 0.3660(3) 0.4308(5) 0.0287(14) Uani 1 1 d U . .
H19A H 0.6044 0.3872 0.4047 0.034 Uiso 1 1 calc R . .
N19 N 0.8373(7) 0.4526(3) 0.9854(5) 0.0496(15) Uani 1 1 d U . .
O20 O 1.1903(4) 0.49437(19) 0.6049(3) 0.0257(16) Uani 1 1 d U . .
C20 C 0.6094(6) 0.3095(3) 0.4780(4) 0.0246(16) Uani 1 1 d U . .
H20A H 0.5911 0.2839 0.4909 0.030 Uiso 1 1 calc R . .
N20 N 0.8757(6) 0.4902(3) 0.9961(4) 0.0352(15) Uani 1 1 d U . .
O21 O 0.9693(4) 0.2189(2) 0.7144(3) 0.0216(14) Uani 1 1 d U . .
C21 C 0.4952(7) 0.3184(3) 0.3976(5) 0.0308(15) Uani 1 1 d U . .
H21A H 0.5088 0.2947 0.3746 0.037 Uiso 1 1 calc R . .
H21B H 0.4507 0.3101 0.4212 0.037 Uiso 1 1 calc R . .
N21 N 0.7403(6) 0.4944(4) 0.9994(5) 0.0516(18) Uani 1 1 d U . .
O22 O 1.3160(4) 0.39621(18) 0.8954(3) 0.0166(11) Uani 1 1 d U . .
C22 C 0.4658(7) 0.3537(3) 0.3605(5) 0.0321(16) Uani 1 1 d U . .
N22 N 1.0110(5) 0.4583(3) 1.0651(4) 0.0285(14) Uani 1 1 d U . .
O23 O 1.5554(4) 0.3263(2) 0.7928(3) 0.0225(15) Uani 1 1 d U . .
C23 C 0.3993(7) 0.3768(4) 0.3729(5) 0.0382(17) Uani 1 1 d U . .
H23A H 0.3704 0.3706 0.4046 0.046 Uiso 1 1 calc R . .
N23 N 0.9966(6) 0.4651(3) 1.1216(4) 0.0427(17) Uani 1 1 d U . .
O24 O 0.8384(4) 0.3041(2) 0.8505(3) 0.0258(15) Uani 1 1 d U . .
C24 C 0.3737(8) 0.4100(4) 0.3380(5) 0.0412(19) Uani 1 1 d U . .
H24A H 0.3272 0.4256 0.3468 0.049 Uiso 1 1 calc R . .
N24 N 0.9953(6) 0.4004(3) 1.1094(4) 0.0377(16) Uani 1 1 d U . .
O25 O 1.1129(4) 0.30341(18) 0.5989(3) 0.0165(10) Uani 1 1 d U . .
C25 C 0.4149(8) 0.4204(4) 0.2915(5) 0.044(2) Uani 1 1 d U . .
H25A H 0.3978 0.4430 0.2692 0.053 Uiso 1 1 calc R . .
O26 O 0.9686(4) 0.41739(19) 0.7132(3) 0.0188(11) Uani 1 1 d U . .
C26 C 0.4812(8) 0.3969(4) 0.2785(5) 0.0413(18) Uani 1 1 d U . .
H26A H 0.5100 0.4033 0.2469 0.050 Uiso 1 1 calc R . .
O27 O 1.0049(4) 0.44505(19) 0.9359(3) 0.0220(12) Uani 1 1 d U . .
C27 C 0.5062(7) 0.3635(3) 0.3118(5) 0.0372(17) Uani 1 1 d U . .
H27A H 0.5508 0.3471 0.3017 0.045 Uiso 1 1 calc R . .
O28 O 1.1249(4) 0.41779(18) 0.5728(3) 0.0170(11) Uani 1 1 d U . .
C28 C 0.8998(7) 0.3684(3) 0.3630(4) 0.0271(15) Uani 1 1 d U . .
H28A H 0.9391 0.3505 0.3488 0.032 Uiso 1 1 calc R . .
O29 O 1.1218(4) 0.28978(19) 0.9985(3) 0.0199(14) Uani 1 1 d U . .
C29 C 0.8076(7) 0.4150(3) 0.3674(4) 0.0280(15) Uani 1 1 d U . .
H29A H 0.7705 0.4365 0.3574 0.034 Uiso 1 1 calc R . .
O30 O 1.1271(4) 0.21856(19) 0.5746(3) 0.0229(14) Uani 1 1 d U . .
C30 C 0.8634(7) 0.4065(4) 0.2720(5) 0.0362(16) Uani 1 1 d U . .
H30A H 0.8844 0.4346 0.2687 0.043 Uiso 1 1 calc R . .
H30B H 0.9040 0.3877 0.2569 0.043 Uiso 1 1 calc R . .
O31 O 1.3975(4) 0.34553(18) 0.8267(3) 0.0170(10) Uani 1 1 d U . .
C31 C 0.7824(8) 0.4026(3) 0.2382(5) 0.0359(16) Uani 1 1 d U . .
O32 O 1.2830(4) 0.3062(2) 0.4531(3) 0.0239(14) Uani 1 1 d U . .
C32 C 0.7534(8) 0.4352(4) 0.2060(5) 0.0438(19) Uani 1 1 d U . .
H32A H 0.7823 0.4603 0.2081 0.053 Uiso 1 1 calc R . .
O33 O 1.1109(4) 0.22263(17) 0.7886(3) 0.0146(11) Uani 1 1 d U . .
C33 C 0.6812(8) 0.4318(4) 0.1699(5) 0.050(2) Uani 1 1 d U . .
H33A H 0.6624 0.4545 0.1484 0.060 Uiso 1 1 calc R . .
O34 O 1.2935(4) 0.43009(18) 0.5819(3) 0.0175(10) Uani 1 1 d U . .
C34 C 0.6377(8) 0.3945(4) 0.1664(5) 0.049(2) Uani 1 1 d U . .
H34A H 0.5892 0.3919 0.1429 0.058 Uiso 1 1 calc R . .
O35 O 1.2677(4) 0.22328(19) 0.6502(3) 0.0185(11) Uani 1 1 d U . .
C35 C 0.6674(8) 0.3614(4) 0.1982(5) 0.044(2) Uani 1 1 d U . .
H35A H 0.6398 0.3359 0.1956 0.053 Uiso 1 1 calc R . .
O36 O 1.0244(4) 0.42984(17) 0.8213(2) 0.0140(10) Uani 1 1 d U . .
C36 C 0.7382(8) 0.3658(4) 0.2342(5) 0.0404(18) Uani 1 1 d U . .
H36A H 0.7566 0.3433 0.2563 0.048 Uiso 1 1 calc R . .
O37 O 1.0000(4) 0.30367(18) 0.6986(3) 0.0148(10) Uani 1 1 d U . .
C37 C 1.0651(6) 0.2920(3) 0.4267(4) 0.0230(14) Uani 1 1 d U . .
H37A H 1.1062 0.3071 0.4473 0.028 Uiso 1 1 calc R . .
O38 O 1.0280(4) 0.36815(18) 0.6347(3) 0.0168(10) Uani 1 1 d U . .
C38 C 1.0052(6) 0.2466(3) 0.3685(4) 0.0230(16) Uani 1 1 d U . .
H38A H 0.9977 0.2255 0.3420 0.028 Uiso 1 1 calc R . .
O39 O 1.2686(4) 0.23891(18) 0.7621(3) 0.0155(10) Uani 1 1 d U . .
C39 C 1.1589(6) 0.2488(3) 0.3678(4) 0.0274(15) Uani 1 1 d U . .
H39A H 1.1580 0.2187 0.3645 0.033 Uiso 1 1 calc R . .
H39B H 1.2048 0.2563 0.3946 0.033 Uiso 1 1 calc R . .
O40 O 1.3529(4) 0.3742(2) 0.5126(3) 0.0205(11) Uani 1 1 d U . .
C40 C 1.1735(6) 0.2679(3) 0.3107(5) 0.0292(16) Uani 1 1 d U . .
O41 O 1.1532(4) 0.42047(18) 0.8898(3) 0.0162(10) Uani 1 1 d U . .
C41 C 1.1113(7) 0.2697(3) 0.2669(5) 0.0332(17) Uani 1 1 d U . .
H41A H 1.0576 0.2603 0.2729 0.040 Uiso 1 1 calc R . .
O42 O 1.4892(4) 0.33209(19) 0.6842(3) 0.0187(10) Uani 1 1 d U . .
C42 C 1.1276(7) 0.2850(3) 0.2157(5) 0.039(2) Uani 1 1 d U . .
H42A H 1.0857 0.2858 0.1867 0.047 Uiso 1 1 calc R . .
O43 O 0.9410(4) 0.37354(18) 0.8796(3) 0.0162(11) Uani 1 1 d U . .
C43 C 1.2070(7) 0.2995(4) 0.2070(5) 0.039(2) Uani 1 1 d U . .
H43A H 1.2184 0.3102 0.1720 0.047 Uiso 1 1 calc R . .
O44 O 1.1968(4) 0.34953(18) 0.5328(3) 0.0162(10) Uani 1 1 d U . .
C44 C 1.2685(7) 0.2982(4) 0.2487(5) 0.0381(19) Uani 1 1 d U . .
H44A H 1.3220 0.3079 0.2425 0.046 Uiso 1 1 calc R . .
O45 O 1.1438(4) 0.26645(18) 0.8862(3) 0.0150(10) Uani 1 1 d U . .
C45 C 1.2513(7) 0.2825(3) 0.3009(5) 0.0342(17) Uani 1 1 d U . .
H45A H 1.2935 0.2818 0.3297 0.041 Uiso 1 1 calc R . .
O46 O 1.4054(4) 0.28573(18) 0.7506(3) 0.0157(10) Uani 1 1 d U . .
C46 C 0.8550(6) 0.2441(3) 0.5993(4) 0.0253(15) Uani 1 1 d U . .
H46A H 0.8261 0.2367 0.6305 0.030 Uiso 1 1 calc R . .
O47 O 0.9822(4) 0.27645(18) 0.8000(3) 0.0145(10) Uani 1 1 d U . .
C47 C 0.9386(6) 0.2421(3) 0.5324(4) 0.0247(14) Uani 1 1 d U . .
H47A H 0.9787 0.2334 0.5083 0.030 Uiso 1 1 calc R . .
O48 O 1.4723(4) 0.39719(18) 0.7550(3) 0.0161(11) Uani 1 1 d U . .
C48 C 0.9363(7) 0.1769(3) 0.5898(5) 0.0305(15) Uani 1 1 d U . .
H48A H 0.9730 0.1779 0.6239 0.037 Uiso 1 1 calc R . .
H48B H 0.9677 0.1647 0.5603 0.037 Uiso 1 1 calc R . .
O49 O 0.9970(4) 0.29802(19) 0.9100(3) 0.0187(11) Uani 1 1 d U . .
C49 C 0.8621(7) 0.1493(3) 0.5997(5) 0.0310(16) Uani 1 1 d U . .
O50 O 1.1177(4) 0.24829(17) 0.6805(3) 0.0144(10) Uani 1 1 d U . .
C50 C 0.8595(7) 0.1280(3) 0.6497(5) 0.0359(18) Uani 1 1 d U . .
H50A H 0.9020 0.1315 0.6779 0.043 Uiso 1 1 calc R . .
O51 O 1.2521(4) 0.27665(19) 0.5615(3) 0.0175(10) Uani 1 1 d U . .
C51 C 0.7928(7) 0.1013(3) 0.6577(5) 0.0399(19) Uani 1 1 d U . .
H51A H 0.7916 0.0860 0.6908 0.048 Uiso 1 1 calc R . .
O52 O 1.2211(4) 0.33232(18) 0.9247(3) 0.0157(10) Uani 1 1 d U . .
C52 C 0.7277(8) 0.0975(4) 0.6158(5) 0.044(2) Uani 1 1 d U . .
H52A H 0.6831 0.0795 0.6207 0.053 Uiso 1 1 calc R . .
O53 O 1.1713(4) 0.44769(18) 0.7874(3) 0.0164(10) Uani 1 1 d U . .
C53 C 0.7302(8) 0.1202(4) 0.5679(5) 0.0426(19) Uani 1 1 d U . .
H53A H 0.6854 0.1185 0.5411 0.051 Uiso 1 1 calc R . .
O54 O 1.4880(4) 0.3643(2) 0.5836(3) 0.0222(11) Uani 1 1 d U . .
C54 C 0.7971(7) 0.1459(3) 0.5577(5) 0.0354(17) Uani 1 1 d U . .
H54A H 0.7988 0.1603 0.5239 0.043 Uiso 1 1 calc R . .
O55 O 1.1172(4) 0.44394(18) 0.6794(3) 0.0178(10) Uani 1 1 d U . .
C55 C 0.7546(8) 0.4556(4) 0.9871(6) 0.0524(18) Uani 1 1 d U . .
H55A H 0.7153 0.4345 0.9808 0.063 Uiso 1 1 calc R . .
O56 O 1.2909(4) 0.28524(17) 0.8527(3) 0.0145(10) Uani 1 1 d U . .
C56 C 0.8128(7) 0.5154(4) 1.0038(5) 0.0449(18) Uani 1 1 d U . .
H56A H 0.8179 0.5437 1.0112 0.054 Uiso 1 1 calc R . .
O57 O 1.2818(4) 0.44791(18) 0.6878(3) 0.0183(10) Uani 1 1 d U . .
C57 C 0.6549(8) 0.5086(5) 1.0055(6) 0.0609(18) Uani 1 1 d U . .
H57A H 0.6554 0.5387 1.0083 0.073 Uiso 1 1 calc R . .
H57B H 0.6361 0.4977 1.0406 0.073 Uiso 1 1 calc R . .
O58 O 1.4077(4) 0.2987(2) 0.5406(3) 0.0206(11) Uani 1 1 d U . .
C58 C 0.5942(9) 0.4966(5) 0.9599(7) 0.0614(19) Uani 1 1 d U . .
O59 O 0.9279(4) 0.34927(18) 0.7732(3) 0.0145(10) Uani 1 1 d U . .
C59 C 0.5845(10) 0.5279(5) 0.9247(7) 0.073(2) Uani 1 1 d U . .
H59A H 0.6145 0.5523 0.9322 0.087 Uiso 1 1 calc R . .
O60 O 1.0743(4) 0.36614(18) 0.9504(3) 0.0170(11) Uani 1 1 d U . .
C60 C 0.5264(10) 0.5255(5) 0.8728(7) 0.078(2) Uani 1 1 d U . .
H60A H 0.5136 0.5474 0.8483 0.094 Uiso 1 1 calc R . .
O61 O 1.4118(4) 0.26602(19) 0.6460(3) 0.0170(10) Uani 1 1 d U . .
C61 C 0.4953(10) 0.4859(5) 0.8672(7) 0.074(2) Uani 1 1 d U . .
H61A H 0.4651 0.4806 0.8332 0.089 Uiso 1 1 calc R . .
O62 O 1.4216(4) 0.42137(19) 0.6507(3) 0.0180(10) Uani 1 1 d U . .
C62 C 0.5010(9) 0.4547(5) 0.9016(7) 0.072(2) Uani 1 1 d U . .
H62A H 0.4720 0.4301 0.8935 0.086 Uiso 1 1 calc R . .
C63 C 0.5554(9) 0.4593(5) 0.9545(7) 0.069(2) Uani 1 1 d U . .
H63A H 0.5621 0.4384 0.9814 0.082 Uiso 1 1 calc R . .
O63 O 0.8464(4) 0.35914(19) 0.5319(3) 0.0186(10) Uani 1 1 d U . .
C64 C 1.0077(7) 0.4173(3) 1.0595(5) 0.0342(14) Uani 1 1 d U . .
H64A H 1.0131 0.4027 1.0262 0.041 Uiso 1 1 calc R . .
C65 C 0.9870(7) 0.4294(3) 1.1472(5) 0.0349(17) Uani 1 1 d U . .
H65A H 0.9763 0.4255 1.1848 0.042 Uiso 1 1 calc R . .
C66 C 0.9762(8) 0.3555(4) 1.1191(5) 0.0437(16) Uani 1 1 d U . .
H66A H 1.0260 0.3389 1.1142 0.052 Uiso 1 1 calc R . .
H66B H 0.9604 0.3517 1.1575 0.052 Uiso 1 1 calc R . .
C67 C 0.9074(8) 0.3413(4) 1.0794(5) 0.0431(17) Uani 1 1 d U . .
C68 C 0.8283(8) 0.3606(4) 1.0803(6) 0.0481(17) Uani 1 1 d U . .
H68A H 0.8192 0.3809 1.1072 0.058 Uiso 1 1 calc R . .
C69 C 0.7649(9) 0.3498(4) 1.0420(6) 0.0537(19) Uani 1 1 d U . .
H69A H 0.7124 0.3622 1.0429 0.064 Uiso 1 1 calc R . .
C70 C 0.7800(9) 0.3195(4) 1.0007(6) 0.056(2) Uani 1 1 d U . .
H70A H 0.7376 0.3127 0.9736 0.067 Uiso 1 1 calc R . .
C71 C 0.8529(8) 0.3009(4) 1.0002(5) 0.0467(19) Uani 1 1 d U . .
H71A H 0.8615 0.2810 0.9727 0.056 Uiso 1 1 calc R . .
C72 C 0.9182(8) 0.3105(4) 1.0404(5) 0.0425(17) Uani 1 1 d U . .
H72A H 0.9687 0.2961 1.0406 0.051 Uiso 1 1 calc R . .


_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
P1 O3 1.519(6) . ?
P1 O4 1.523(6) . ?
P1 O2 1.529(6) . ?
P1 O1 1.580(6) . ?
W1 O13 1.715(6) . ?
W1 O26 1.885(6) . ?
W1 O59 1.890(6) . ?
W1 O37 1.897(6) . ?
W1 O38 1.952(6) . ?
W1 O2 2.351(6) . ?
O1 W9 2.333(6) . ?
O1 W13 2.399(6) . ?
O1 W17 2.405(6) . ?
O1W Cu2 1.984(6) . ?
Cu1 N8 1.982(8) . ?
Cu1 N2 2.000(8) . ?
Cu1 N6 2.037(8) . ?
Cu1 N11 2.041(8) . ?
Cu1 O63 2.287(6) . ?
Cu1 O2W 2.346(8) . ?
C1 N2 1.304(12) . ?
C1 N3 1.321(14) . ?
C1 H1A 0.9300 . ?
N1 C2 1.331(13) . ?
N1 N2 1.386(11) . ?
N1 Cu2 1.998(8) . ?
P2 O5 1.510(6) . ?
P2 O7 1.529(6) . ?
P2 O8 1.540(6) . ?
P2 O6 1.580(6) . ?
W2 O19 1.722(7) . ?
W2 O38 1.854(6) . ?
W2 O25 1.876(6) . ?
W2 O28 1.926(6) . ?
W2 O44 1.965(6) . ?
W2 O8 2.323(6) . ?
O2 W11 2.378(6) . ?
Cu2 O63 1.962(6) . ?
Cu2 N17 1.987(8) . ?
Cu2 O13 2.414(7) . ?
C2 N3 1.323(13) . ?
C2 H2A 0.9300 . ?
W3 O17 1.688(7) . ?
W3 O31 1.880(6) . ?
W3 O22 1.897(6) . ?
W3 O56 1.901(6) . ?
W3 O52 1.956(6) . ?
W3 O4 2.389(6) . ?
O3 W5 2.370(6) . ?
O3 W6 2.373(6) . ?
Cu3 O63 1.929(6) . ?
Cu3 N14 1.977(7) . ?
Cu3 N16 2.016(8) . ?
Cu3 N10 2.041(8) . ?
Cu3 O19 2.184(7) . ?
C3 N3 1.474(13) . ?
C3 C4 1.477(17) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
W4 O23 1.706(6) . ?
W4 O46 1.907(6) . ?
W4 O48 1.908(6) . ?
W4 O31 1.916(6) . ?
W4 O42 1.931(6) . ?
W4 O7 2.387(6) . ?
O4 W7 2.350(6) . ?
Cu4 N20 2.007(9) . ?
Cu4 N20 2.007(9) 3_767 ?
Cu4 N22 2.047(8) . ?
Cu4 N22 2.047(8) 3_767 ?
Cu4 O27 2.337(6) . ?
Cu4 O27 2.337(6) 3_767 ?
C4 C9 1.308(17) . ?
C4 C5 1.342(16) . ?
N4 C10 1.295(12) . ?
N4 N6 1.375(11) . ?
W5 O18 1.706(6) . ?
W5 O45 1.897(6) . ?
W5 O56 1.903(6) . ?
W5 O39 1.916(6) . ?
W5 O33 1.919(6) . ?
O5 W10 2.393(6) . ?
O5 W8 2.403(6) . ?
C5 C6 1.371(18) . ?
C5 H5A 0.9300 . ?
N5 C10 1.320(12) . ?
N5 C11 1.331(12) . ?
N5 C12 1.473(12) . ?
W6 O21 1.697(6) . ?
W6 O50 1.894(6) . ?
W6 O37 1.894(6) . ?
W6 O33 1.921(6) . ?
W6 O47 1.940(6) . ?
O6 W18 2.372(6) . ?
O6 W16 2.379(6) . ?
O6 W15 2.383(6) . ?
C6 C7 1.338(18) . ?
C6 H6A 0.9300 . ?
N6 C11 1.338(12) . ?
W7 O9 1.691(6) . ?
W7 O53 1.895(6) . ?
W7 O22 1.909(6) . ?
W7 O15 1.920(6) . ?
W7 O41 1.926(6) . ?
O7 W12 2.336(6) . ?
C7 C8 1.385(18) . ?
C7 H7A 0.9300 . ?
N7 C20 1.292(12) . ?
N7 N8 1.368(11) . ?
W8 O11 1.695(6) . ?
W8 O39 1.879(6) . ?
W8 O46 1.888(6) . ?
W8 O35 1.920(6) . ?
W8 O61 1.965(6) . ?
O8 W14 2.357(6) . ?
C8 C9 1.414(19) . ?
C8 H8A 0.9300 . ?
N8 C19 1.334(13) . ?
W9 O27 1.731(6) . ?
W9 O36 1.860(6) . ?
W9 O43 1.887(6) . ?
W9 O41 1.891(6) . ?
W9 O60 1.937(6) . ?
C9 H9A 0.9300 . ?
N9 C19 1.329(12) . ?
N9 C20 1.365(13) . ?
N9 C21 1.504(13) . ?
W10 O30 1.695(6) . ?
W10 O35 1.883(6) . ?
W10 O50 1.899(6) . ?
W10 O25 1.917(6) . ?
W10 O51 1.922(6) . ?
O10 W12 1.708(6) . ?
C10 H10A 0.9300 . ?
N10 C28 1.323(12) . ?
N10 N11 1.373(11) . ?
W11 O16 1.707(6) . ?
W11 O55 1.882(6) . ?
W11 O53 1.889(6) . ?
W11 O26 1.911(6) . ?
W11 O36 1.958(6) . ?
C11 H11A 0.9300 . ?
N11 C29 1.318(12) . ?
W12 O15 1.869(6) . ?
W12 O57 1.897(6) . ?
W12 O48 1.899(6) . ?
W12 O62 1.947(6) . ?
O12 W18 1.719(6) . ?
C12 C13 1.503(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
N12 C29 1.304(12) . ?
N12 C28 1.331(13) . ?
N12 C30 1.492(13) . ?
W13 O29 1.698(6) . ?
W13 O52 1.871(6) . ?
W13 O60 1.907(6) . ?
W13 O45 1.920(6) . ?
W13 O49 1.950(6) . ?
C13 C14 1.383(15) . ?
C13 C18 1.383(14) . ?
N13 C38 1.303(12) . ?
N13 N14 1.395(11) . ?
W14 O20 1.705(6) . ?
W14 O57 1.876(6) . ?
W14 O34 1.896(6) . ?
W14 O28 1.913(6) . ?
W14 O55 1.925(6) . ?
O14 W15 1.714(6) . ?
C14 C15 1.354(15) . ?
C14 H14A 0.9300 . ?
N14 C37 1.344(12) . ?
W15 O61 1.853(6) . ?
W15 O42 1.899(6) . ?
W15 O58 1.916(7) . ?
W15 O54 1.949(6) . ?
C15 C16 1.377(16) . ?
C15 H15A 0.9300 . ?
N15 C37 1.320(12) . ?
N15 C38 1.357(12) . ?
N15 C39 1.474(12) . ?
W16 O32 1.705(6) . ?
W16 O44 1.880(6) . ?
W16 O51 1.891(6) . ?
W16 O58 1.930(6) . ?
W16 O40 1.931(6) . ?
C16 C17 1.374(16) . ?
C16 H16A 0.9300 . ?
N16 C47 1.323(12) . ?
N16 N17 1.377(10) . ?
W17 O24 1.709(6) . ?
W17 O47 1.883(6) . ?
W17 O49 1.897(7) . ?
W17 O59 1.933(6) . ?
W17 O43 1.935(6) . ?
C17 C18 1.392(15) . ?
C17 H17A 0.9300 . ?
N17 C46 1.313(12) . ?
W18 O62 1.874(6) . ?
W18 O54 1.883(7) . ?
W18 O40 1.927(6) . ?
W18 O34 1.951(6) . ?
C18 H18A 0.9300 . ?
N18 C47 1.321(12) . ?
N18 C46 1.380(12) . ?
N18 C48 1.460(12) . ?
C19 H19A 0.9300 . ?
N19 C55 1.328(15) . ?
N19 N20 1.369(13) . ?
C20 H20A 0.9300 . ?
N20 C56 1.313(14) . ?
C21 C22 1.496(15) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
N21 C55 1.304(16) . ?
N21 C56 1.337(15) . ?
N21 C57 1.455(15) . ?
C22 C23 1.343(15) . ?
C22 C27 1.398(15) . ?
N22 C64 1.324(13) . ?
N22 N23 1.394(12) . ?
C23 C24 1.397(16) . ?
C23 H23A 0.9300 . ?
N23 C65 1.312(13) . ?
C24 C25 1.366(16) . ?
C24 H24A 0.9300 . ?
N24 C65 1.306(14) . ?
N24 C64 1.332(13) . ?
N24 C66 1.496(13) . ?
C25 C26 1.352(16) . ?
C25 H25A 0.9300 . ?
C26 C27 1.377(15) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 C31 1.484(16) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.359(15) . ?
C31 C36 1.378(15) . ?
C32 C33 1.395(17) . ?
C32 H32A 0.9300 . ?
C33 C34 1.385(16) . ?
C33 H33A 0.9300 . ?
C34 C35 1.372(17) . ?
C34 H34A 0.9300 . ?
C35 C36 1.379(17) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.523(14) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C45 1.362(14) . ?
C40 C41 1.394(15) . ?
C41 C42 1.353(15) . ?
C41 H41A 0.9300 . ?
C42 C43 1.379(15) . ?
C42 H42A 0.9300 . ?
C43 C44 1.352(16) . ?
C43 H43A 0.9300 . ?
C44 C45 1.385(15) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 H47A 0.9300 . ?
C48 C49 1.509(14) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.374(14) . ?
C49 C54 1.399(15) . ?
C50 C51 1.391(15) . ?
C50 H50A 0.9300 . ?
C51 C52 1.400(16) . ?
C51 H51A 0.9300 . ?
C52 C53 1.353(16) . ?
C52 H52A 0.9300 . ?
C53 C54 1.385(15) . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C57 C58 1.459(19) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.31(2) . ?
C58 C63 1.351(19) . ?
C59 C60 1.50(2) . ?
C59 H59A 0.9300 . ?
C60 C61 1.37(2) . ?
C60 H60A 0.9300 . ?
C61 C62 1.29(2) . ?
C61 H61A 0.9300 . ?
C62 C63 1.49(2) . ?
C62 H62A 0.9300 . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9300 . ?
C65 H65A 0.9300 . ?
C66 C67 1.474(17) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C72 1.375(16) . ?
C67 C68 1.410(17) . ?
C68 C69 1.362(18) . ?
C68 H68A 0.9300 . ?
C69 C70 1.415(18) . ?
C69 H69A 0.9300 . ?
C70 C71 1.308(17) . ?
C70 H70A 0.9300 . ?
C71 C72 1.403(17) . ?
C71 H71A 0.9300 . ?
C72 H72A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 P1 O4 111.8(3) . . ?
O3 P1 O2 111.6(3) . . ?
O4 P1 O2 111.7(3) . . ?
O3 P1 O1 107.3(3) . . ?
O4 P1 O1 107.4(3) . . ?
O2 P1 O1 106.6(3) . . ?
O13 W1 O26 102.0(3) . . ?
O13 W1 O59 98.7(3) . . ?
O26 W1 O59 92.0(3) . . ?
O13 W1 O37 100.8(3) . . ?
O26 W1 O37 156.9(3) . . ?
O59 W1 O37 87.8(2) . . ?
O13 W1 O38 97.0(3) . . ?
O26 W1 O38 88.1(3) . . ?
O59 W1 O38 164.0(3) . . ?
O37 W1 O38 86.0(2) . . ?
O13 W1 O2 175.0(3) . . ?
O26 W1 O2 73.3(2) . . ?
O59 W1 O2 83.4(2) . . ?
O37 W1 O2 83.7(2) . . ?
O38 W1 O2 81.2(2) . . ?
P1 O1 W9 125.6(3) . . ?
P1 O1 W13 124.2(3) . . ?
W9 O1 W13 91.0(2) . . ?
P1 O1 W17 124.9(3) . . ?
W9 O1 W17 90.67(19) . . ?
W13 O1 W17 89.81(19) . . ?
N8 Cu1 N2 87.4(3) . . ?
N8 Cu1 N6 172.7(3) . . ?
N2 Cu1 N6 87.2(3) . . ?
N8 Cu1 N11 89.7(3) . . ?
N2 Cu1 N11 174.8(3) . . ?
N6 Cu1 N11 95.2(3) . . ?
N8 Cu1 O63 88.1(3) . . ?
N2 Cu1 O63 88.1(3) . . ?
N6 Cu1 O63 86.7(3) . . ?
N11 Cu1 O63 87.5(3) . . ?
N8 Cu1 O2W 96.4(3) . . ?
N2 Cu1 O2W 87.7(3) . . ?
N6 Cu1 O2W 88.4(3) . . ?
N11 Cu1 O2W 96.9(3) . . ?
O63 Cu1 O2W 173.7(3) . . ?
N2 C1 N3 112.5(10) . . ?
N2 C1 H1A 123.8 . . ?
N3 C1 H1A 123.8 . . ?
C2 N1 N2 106.2(8) . . ?
C2 N1 Cu2 131.0(8) . . ?
N2 N1 Cu2 122.2(6) . . ?
O5 P2 O7 112.8(3) . . ?
O5 P2 O8 110.8(3) . . ?
O7 P2 O8 111.8(3) . . ?
O5 P2 O6 108.3(3) . . ?
O7 P2 O6 106.6(3) . . ?
O8 P2 O6 106.2(3) . . ?
O19 W2 O38 99.4(3) . . ?
O19 W2 O25 103.0(3) . . ?
O38 W2 O25 90.7(3) . . ?
O19 W2 O28 97.8(3) . . ?
O38 W2 O28 92.1(3) . . ?
O25 W2 O28 158.2(3) . . ?
O19 W2 O44 95.1(3) . . ?
O38 W2 O44 165.5(3) . . ?
O25 W2 O44 85.0(2) . . ?
O28 W2 O44 87.0(2) . . ?
O19 W2 O8 171.1(2) . . ?
O38 W2 O8 84.4(2) . . ?
O25 W2 O8 84.9(2) . . ?
O28 W2 O8 73.9(2) . . ?
O44 W2 O8 81.4(2) . . ?
P1 O2 W1 128.0(3) . . ?
P1 O2 W11 128.0(3) . . ?
W1 O2 W11 90.3(2) . . ?
O63 Cu2 O1W 173.5(3) . . ?
O63 Cu2 N17 87.2(3) . . ?
O1W Cu2 N17 87.0(3) . . ?
O63 Cu2 N1 92.4(3) . . ?
O1W Cu2 N1 93.1(3) . . ?
N17 Cu2 N1 174.9(4) . . ?
O63 Cu2 O13 90.7(2) . . ?
O1W Cu2 O13 86.7(3) . . ?
N17 Cu2 O13 94.0(3) . . ?
N1 Cu2 O13 80.9(3) . . ?
N3 C2 N1 110.5(10) . . ?
N3 C2 H2A 124.8 . . ?
N1 C2 H2A 124.8 . . ?
C1 N2 N1 105.4(9) . . ?
C1 N2 Cu1 136.1(8) . . ?
N1 N2 Cu1 118.1(6) . . ?
O17 W3 O31 99.6(3) . . ?
O17 W3 O22 100.2(3) . . ?
O31 W3 O22 91.3(3) . . ?
O17 W3 O56 102.3(3) . . ?
O31 W3 O56 90.1(2) . . ?
O22 W3 O56 156.9(3) . . ?
O17 W3 O52 96.8(3) . . ?
O31 W3 O52 163.5(3) . . ?
O22 W3 O52 87.7(2) . . ?
O56 W3 O52 84.4(2) . . ?
O17 W3 O4 172.6(3) . . ?
O31 W3 O4 83.4(2) . . ?
O22 W3 O4 72.9(2) . . ?
O56 W3 O4 84.3(2) . . ?
O52 W3 O4 80.6(2) . . ?
P1 O3 W5 128.1(3) . . ?
P1 O3 W6 128.4(3) . . ?
W5 O3 W6 90.43(19) . . ?
O63 Cu3 N14 176.7(3) . . ?
O63 Cu3 N16 87.4(3) . . ?
N14 Cu3 N16 89.4(3) . . ?
O63 Cu3 N10 92.1(3) . . ?
N14 Cu3 N10 91.1(3) . . ?
N16 Cu3 N10 155.8(3) . . ?
O63 Cu3 O19 89.7(2) . . ?
N14 Cu3 O19 90.2(3) . . ?
N16 Cu3 O19 100.0(3) . . ?
N10 Cu3 O19 104.1(3) . . ?
N3 C3 C4 112.9(10) . . ?
N3 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N3 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C1 N3 C2 105.4(9) . . ?
C1 N3 C3 127.8(10) . . ?
C2 N3 C3 126.7(10) . . ?
O23 W4 O46 104.1(3) . . ?
O23 W4 O48 99.2(3) . . ?
O46 W4 O48 156.5(3) . . ?
O23 W4 O31 99.5(3) . . ?
O46 W4 O31 87.7(2) . . ?
O48 W4 O31 90.3(2) . . ?
O23 W4 O42 97.3(3) . . ?
O46 W4 O42 85.4(3) . . ?
O48 W4 O42 89.8(3) . . ?
O31 W4 O42 162.9(3) . . ?
O23 W4 O7 171.2(3) . . ?
O46 W4 O7 84.5(2) . . ?
O48 W4 O7 72.1(2) . . ?
O31 W4 O7 82.5(2) . . ?
O42 W4 O7 81.3(2) . . ?
P1 O4 W7 127.8(3) . . ?
P1 O4 W3 128.0(3) . . ?
W7 O4 W3 90.0(2) . . ?
N20 Cu4 N20 180.0 . 3_767 ?
N20 Cu4 N22 88.1(4) . . ?
N20 Cu4 N22 91.9(4) 3_767 . ?
N20 Cu4 N22 91.9(4) . 3_767 ?
N20 Cu4 N22 88.1(4) 3_767 3_767 ?
N22 Cu4 N22 180.0 . 3_767 ?
N20 Cu4 O27 85.8(3) . . ?
N20 Cu4 O27 94.2(3) 3_767 . ?
N22 Cu4 O27 89.7(3) . . ?
N22 Cu4 O27 90.3(3) 3_767 . ?
N20 Cu4 O27 94.2(3) . 3_767 ?
N20 Cu4 O27 85.8(3) 3_767 3_767 ?
N22 Cu4 O27 90.3(3) . 3_767 ?
N22 Cu4 O27 89.7(3) 3_767 3_767 ?
O27 Cu4 O27 180.0 . 3_767 ?
C9 C4 C5 118.5(14) . . ?
C9 C4 C3 119.4(12) . . ?
C5 C4 C3 122.1(13) . . ?
C10 N4 N6 106.9(8) . . ?
O18 W5 O45 98.2(3) . . ?
O18 W5 O56 102.1(3) . . ?
O45 W5 O56 86.4(2) . . ?
O18 W5 O39 98.1(3) . . ?
O45 W5 O39 163.4(2) . . ?
O56 W5 O39 86.7(2) . . ?
O18 W5 O33 100.1(3) . . ?
O45 W5 O33 91.6(3) . . ?
O56 W5 O33 157.8(2) . . ?
O39 W5 O33 89.0(2) . . ?
O18 W5 O3 173.6(3) . . ?
O45 W5 O3 82.7(2) . . ?
O56 W5 O3 84.3(2) . . ?
O39 W5 O3 81.6(2) . . ?
O33 W5 O3 73.5(2) . . ?
P2 O5 W10 128.1(3) . . ?
P2 O5 W8 128.1(3) . . ?
W10 O5 W8 89.1(2) . . ?
C4 C5 C6 123.4(14) . . ?
C4 C5 H5A 118.3 . . ?
C6 C5 H5A 118.3 . . ?
C10 N5 C11 106.3(9) . . ?
C10 N5 C12 128.6(10) . . ?
C11 N5 C12 125.0(9) . . ?
O21 W6 O50 98.4(3) . . ?
O21 W6 O37 102.1(3) . . ?
O50 W6 O37 88.5(2) . . ?
O21 W6 O33 100.2(3) . . ?
O50 W6 O33 90.6(2) . . ?
O37 W6 O33 157.6(3) . . ?
O21 W6 O47 98.0(3) . . ?
O50 W6 O47 163.4(2) . . ?
O37 W6 O47 85.4(2) . . ?
O33 W6 O47 89.3(2) . . ?
O21 W6 O3 173.5(3) . . ?
O50 W6 O3 82.8(2) . . ?
O37 W6 O3 84.2(2) . . ?
O33 W6 O3 73.4(2) . . ?
O47 W6 O3 81.3(2) . . ?
P2 O6 W18 126.0(3) . . ?
P2 O6 W16 124.6(3) . . ?
W18 O6 W16 90.9(2) . . ?
P2 O6 W15 123.9(3) . . ?
W18 O6 W15 90.48(19) . . ?
W16 O6 W15 90.4(2) . . ?
C7 C6 C5 118.9(14) . . ?
C7 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
C11 N6 N4 106.1(8) . . ?
C11 N6 Cu1 137.7(7) . . ?
N4 N6 Cu1 116.0(6) . . ?
O9 W7 O53 102.1(3) . . ?
O9 W7 O22 100.8(3) . . ?
O53 W7 O22 157.2(2) . . ?
O9 W7 O15 98.3(3) . . ?
O53 W7 O15 87.6(3) . . ?
O22 W7 O15 89.7(3) . . ?
O9 W7 O41 97.4(3) . . ?
O53 W7 O41 86.7(3) . . ?
O22 W7 O41 89.9(3) . . ?
O15 W7 O41 164.1(2) . . ?
O9 W7 O4 174.3(3) . . ?
O53 W7 O4 83.5(2) . . ?
O22 W7 O4 73.6(2) . . ?
O15 W7 O4 82.9(2) . . ?
O41 W7 O4 81.7(2) . . ?
P2 O7 W12 129.8(4) . . ?
P2 O7 W4 126.7(3) . . ?
W12 O7 W4 90.6(2) . . ?
C6 C7 C8 119.2(15) . . ?
C6 C7 H7A 120.4 . . ?
C8 C7 H7A 120.4 . . ?
C20 N7 N8 106.9(9) . . ?
O11 W8 O39 99.4(3) . . ?
O11 W8 O46 101.7(3) . . ?
O39 W8 O46 90.8(3) . . ?
O11 W8 O35 101.6(3) . . ?
O39 W8 O35 90.9(3) . . ?
O46 W8 O35 156.0(3) . . ?
O11 W8 O61 97.6(3) . . ?
O39 W8 O61 162.9(2) . . ?
O46 W8 O61 83.9(3) . . ?
O35 W8 O61 87.6(3) . . ?
O11 W8 O5 174.1(3) . . ?
O39 W8 O5 82.6(2) . . ?
O46 W8 O5 83.8(2) . . ?
O35 W8 O5 72.8(2) . . ?
O61 W8 O5 80.6(2) . . ?
P2 O8 W2 129.5(3) . . ?
P2 O8 W14 126.7(3) . . ?
W2 O8 W14 91.3(2) . . ?
C7 C8 C9 118.6(14) . . ?
C7 C8 H8A 120.7 . . ?
C9 C8 H8A 120.7 . . ?
C19 N8 N7 107.3(8) . . ?
C19 N8 Cu1 129.9(7) . . ?
N7 N8 Cu1 122.7(7) . . ?
O27 W9 O36 102.8(3) . . ?
O27 W9 O43 102.1(3) . . ?
O36 W9 O43 91.5(3) . . ?
O27 W9 O41 100.7(3) . . ?
O36 W9 O41 85.9(3) . . ?
O43 W9 O41 157.1(2) . . ?
O27 W9 O60 98.4(3) . . ?
O36 W9 O60 158.6(2) . . ?
O43 W9 O60 87.1(3) . . ?
O41 W9 O60 87.0(3) . . ?
O27 W9 O1 171.1(3) . . ?
O36 W9 O1 85.4(2) . . ?
O43 W9 O1 74.0(2) . . ?
O41 W9 O1 83.0(2) . . ?
O60 W9 O1 73.7(2) . . ?
C4 C9 C8 120.9(14) . . ?
C4 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C19 N9 C20 105.2(9) . . ?
C19 N9 C21 127.5(9) . . ?
C20 N9 C21 127.3(8) . . ?
O30 W10 O35 102.3(3) . . ?
O30 W10 O50 97.6(3) . . ?
O35 W10 O50 89.8(3) . . ?
O30 W10 O25 101.4(3) . . ?
O35 W10 O25 156.3(3) . . ?
O50 W10 O25 86.9(2) . . ?
O30 W10 O51 99.5(3) . . ?
O35 W10 O51 91.2(3) . . ?
O50 W10 O51 162.2(2) . . ?
O25 W10 O51 85.1(3) . . ?
O30 W10 O5 175.7(3) . . ?
O35 W10 O5 73.6(2) . . ?
O50 W10 O5 81.4(2) . . ?
O25 W10 O5 82.7(2) . . ?
O51 W10 O5 81.9(2) . . ?
N4 C10 N5 111.4(10) . . ?
N4 C10 H10A 124.3 . . ?
N5 C10 H10A 124.3 . . ?
C28 N10 N11 105.6(8) . . ?
C28 N10 Cu3 129.4(7) . . ?
N11 N10 Cu3 124.1(6) . . ?
O16 W11 O55 99.2(3) . . ?
O16 W11 O53 102.2(3) . . ?
O55 W11 O53 89.7(3) . . ?
O16 W11 O26 101.8(3) . . ?
O55 W11 O26 90.5(3) . . ?
O53 W11 O26 155.7(3) . . ?
O16 W11 O36 96.8(3) . . ?
O55 W11 O36 163.9(2) . . ?
O53 W11 O36 84.8(3) . . ?
O26 W11 O36 88.4(3) . . ?
O16 W11 O2 173.5(3) . . ?
O55 W11 O2 83.6(2) . . ?
O53 W11 O2 83.6(2) . . ?
O26 W11 O2 72.3(2) . . ?
O36 W11 O2 80.8(2) . . ?
N5 C11 N6 109.4(9) . . ?
N5 C11 H11A 125.3 . . ?
N6 C11 H11A 125.3 . . ?
C29 N11 N10 106.7(8) . . ?
C29 N11 Cu1 132.7(7) . . ?
N10 N11 Cu1 120.6(6) . . ?
O10 W12 O15 99.4(3) . . ?
O10 W12 O57 101.9(3) . . ?
O15 W12 O57 89.5(3) . . ?
O10 W12 O48 101.0(3) . . ?
O15 W12 O48 91.0(3) . . ?
O57 W12 O48 156.7(3) . . ?
O10 W12 O62 96.6(3) . . ?
O15 W12 O62 163.8(3) . . ?
O57 W12 O62 85.0(3) . . ?
O48 W12 O62 88.1(3) . . ?
O10 W12 O7 173.8(3) . . ?
O15 W12 O7 83.7(2) . . ?
O57 W12 O7 83.4(2) . . ?
O48 W12 O7 73.4(2) . . ?
O62 W12 O7 80.6(2) . . ?
N5 C12 C13 113.5(8) . . ?
N5 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
N5 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C29 N12 C28 106.3(9) . . ?
C29 N12 C30 127.2(9) . . ?
C28 N12 C30 126.4(9) . . ?
O29 W13 O52 103.1(3) . . ?
O29 W13 O60 101.3(3) . . ?
O52 W13 O60 90.8(3) . . ?
O29 W13 O45 102.1(3) . . ?
O52 W13 O45 86.0(2) . . ?
O60 W13 O45 156.5(3) . . ?
O29 W13 O49 100.7(3) . . ?
O52 W13 O49 156.0(3) . . ?
O60 W13 O49 87.2(3) . . ?
O45 W13 O49 86.4(3) . . ?
O29 W13 O1 171.1(2) . . ?
O52 W13 O1 83.7(2) . . ?
O60 W13 O1 72.6(2) . . ?
O45 W13 O1 83.9(2) . . ?
O49 W13 O1 72.9(2) . . ?
W1 O13 Cu2 151.6(3) . . ?
C14 C13 C18 118.6(10) . . ?
C14 C13 C12 121.0(10) . . ?
C18 C13 C12 120.4(10) . . ?
C38 N13 N14 110.8(8) . . ?
O20 W14 O57 103.1(3) . . ?
O20 W14 O34 97.9(3) . . ?
O57 W14 O34 87.2(3) . . ?
O20 W14 O28 99.3(3) . . ?
O57 W14 O28 157.6(3) . . ?
O34 W14 O28 90.9(3) . . ?
O20 W14 O55 96.8(3) . . ?
O57 W14 O55 87.4(3) . . ?
O34 W14 O55 165.1(3) . . ?
O28 W14 O55 88.7(3) . . ?
O20 W14 O8 172.5(3) . . ?
O57 W14 O8 84.3(2) . . ?
O34 W14 O8 83.5(2) . . ?
O28 W14 O8 73.3(2) . . ?
O55 W14 O8 82.1(2) . . ?
C15 C14 C13 122.3(11) . . ?
C15 C14 H14A 118.9 . . ?
C13 C14 H14A 118.9 . . ?
C37 N14 N13 104.2(8) . . ?
C37 N14 Cu3 133.4(7) . . ?
N13 N14 Cu3 122.1(6) . . ?
O14 W15 O61 102.1(3) . . ?
O14 W15 O42 101.9(3) . . ?
O61 W15 O42 87.3(3) . . ?
O14 W15 O58 101.6(3) . . ?
O61 W15 O58 92.1(3) . . ?
O42 W15 O58 156.1(3) . . ?
O14 W15 O54 100.7(3) . . ?
O61 W15 O54 157.0(3) . . ?
O42 W15 O54 85.3(3) . . ?
O58 W15 O54 86.1(3) . . ?
O14 W15 O6 171.4(3) . . ?
O61 W15 O6 85.2(2) . . ?
O42 W15 O6 82.9(2) . . ?
O58 W15 O6 73.3(2) . . ?
O54 W15 O6 72.3(2) . . ?
W12 O15 W7 161.7(4) . . ?
C14 C15 C16 118.5(12) . . ?
C14 C15 H15A 120.8 . . ?
C16 C15 H15A 120.8 . . ?
C37 N15 C38 109.7(8) . . ?
C37 N15 C39 129.9(9) . . ?
C38 N15 C39 120.4(8) . . ?
O32 W16 O44 101.9(3) . . ?
O32 W16 O51 103.2(3) . . ?
O44 W16 O51 86.3(3) . . ?
O32 W16 O58 100.4(3) . . ?
O44 W16 O58 157.7(3) . . ?
O51 W16 O58 88.3(3) . . ?
O32 W16 O40 100.2(3) . . ?
O44 W16 O40 89.8(3) . . ?
O51 W16 O40 156.6(3) . . ?
O58 W16 O40 86.7(3) . . ?
O32 W16 O6 170.7(3) . . ?
O44 W16 O6 84.8(2) . . ?
O51 W16 O6 83.6(2) . . ?
O58 W16 O6 73.2(2) . . ?
O40 W16 O6 73.0(2) . . ?
C17 C16 C15 121.6(12) . . ?
C17 C16 H16A 119.2 . . ?
C15 C16 H16A 119.2 . . ?
C47 N16 N17 106.5(8) . . ?
C47 N16 Cu3 133.4(7) . . ?
N17 N16 Cu3 119.9(6) . . ?
O24 W17 O47 102.6(3) . . ?
O24 W17 O49 103.1(3) . . ?
O47 W17 O49 91.2(3) . . ?
O24 W17 O59 100.7(3) . . ?
O47 W17 O59 84.3(2) . . ?
O49 W17 O59 156.2(3) . . ?
O24 W17 O43 101.6(3) . . ?
O47 W17 O43 155.2(2) . . ?
O49 W17 O43 88.3(3) . . ?
O59 W17 O43 86.2(2) . . ?
O24 W17 O1 172.3(3) . . ?
O47 W17 O1 84.6(2) . . ?
O49 W17 O1 73.6(2) . . ?
O59 W17 O1 82.7(2) . . ?
O43 W17 O1 71.6(2) . . ?
C16 C17 C18 118.9(11) . . ?
C16 C17 H17A 120.5 . . ?
C18 C17 H17A 120.5 . . ?
C46 N17 N16 107.3(8) . . ?
C46 N17 Cu2 132.1(7) . . ?
N16 N17 Cu2 120.6(6) . . ?
O12 W18 O62 102.4(3) . . ?
O12 W18 O54 101.6(3) . . ?
O62 W18 O54 91.6(3) . . ?
O12 W18 O40 101.0(3) . . ?
O62 W18 O40 156.0(3) . . ?
O54 W18 O40 89.0(3) . . ?
O12 W18 O34 101.5(3) . . ?
O62 W18 O34 83.6(3) . . ?
O54 W18 O34 156.8(3) . . ?
O40 W18 O34 86.4(3) . . ?
O12 W18 O6 172.4(3) . . ?
O62 W18 O6 83.9(2) . . ?
O54 W18 O6 73.6(2) . . ?
O40 W18 O6 73.3(2) . . ?
O34 W18 O6 83.3(2) . . ?
C13 C18 C17 120.1(11) . . ?
C13 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C47 N18 C46 105.1(8) . . ?
C47 N18 C48 128.3(8) . . ?
C46 N18 C48 126.6(8) . . ?
W2 O19 Cu3 149.8(4) . . ?
N9 C19 N8 109.7(9) . . ?
N9 C19 H19A 125.2 . . ?
N8 C19 H19A 125.2 . . ?
C55 N19 N20 111.4(11) . . ?
N7 C20 N9 110.9(9) . . ?
N7 C20 H20A 124.5 . . ?
N9 C20 H20A 124.5 . . ?
C56 N20 N19 103.4(10) . . ?
C56 N20 Cu4 131.3(8) . . ?
N19 N20 Cu4 125.2(7) . . ?
C22 C21 N9 110.2(9) . . ?
C22 C21 H21A 109.6 . . ?
N9 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
N9 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C55 N21 C56 109.6(11) . . ?
C55 N21 C57 120.1(12) . . ?
C56 N21 C57 130.3(12) . . ?
W3 O22 W7 123.3(3) . . ?
C23 C22 C27 118.3(11) . . ?
C23 C22 C21 120.7(11) . . ?
C27 C22 C21 121.0(10) . . ?
C64 N22 N23 104.2(8) . . ?
C64 N22 Cu4 125.0(7) . . ?
N23 N22 Cu4 128.0(7) . . ?
C22 C23 C24 119.6(12) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C65 N23 N22 110.0(9) . . ?
C25 C24 C23 122.1(12) . . ?
C25 C24 H24A 119.0 . . ?
C23 C24 H24A 119.0 . . ?
C65 N24 C64 110.5(10) . . ?
C65 N24 C66 123.4(10) . . ?
C64 N24 C66 125.0(10) . . ?
W2 O25 W10 152.8(3) . . ?
C26 C25 C24 118.4(12) . . ?
C26 C25 H25A 120.8 . . ?
C24 C25 H25A 120.8 . . ?
W1 O26 W11 124.0(3) . . ?
C25 C26 C27 120.3(12) . . ?
C25 C26 H26A 119.8 . . ?
C27 C26 H26A 119.8 . . ?
W9 O27 Cu4 163.7(4) . . ?
C26 C27 C22 121.3(11) . . ?
C26 C27 H27A 119.4 . . ?
C22 C27 H27A 119.4 . . ?
W14 O28 W2 121.3(3) . . ?
N10 C28 N12 110.5(9) . . ?
N10 C28 H28A 124.8 . . ?
N12 C28 H28A 124.8 . . ?
N12 C29 N11 110.9(9) . . ?
N12 C29 H29A 124.5 . . ?
N11 C29 H29A 124.5 . . ?
C31 C30 N12 112.5(9) . . ?
C31 C30 H30A 109.1 . . ?
N12 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
N12 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
W3 O31 W4 163.3(4) . . ?
C32 C31 C36 117.9(12) . . ?
C32 C31 C30 119.7(11) . . ?
C36 C31 C30 122.3(11) . . ?
C31 C32 C33 121.6(12) . . ?
C31 C32 H32A 119.2 . . ?
C33 C32 H32A 119.2 . . ?
W5 O33 W6 122.5(3) . . ?
C34 C33 C32 119.7(12) . . ?
C34 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
W14 O34 W18 150.2(4) . . ?
C35 C34 C33 118.9(13) . . ?
C35 C34 H34A 120.5 . . ?
C33 C34 H34A 120.5 . . ?
W10 O35 W8 124.4(3) . . ?
C34 C35 C36 120.1(12) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
W9 O36 W11 152.1(3) . . ?
C31 C36 C35 121.8(11) . . ?
C31 C36 H36A 119.1 . . ?
C35 C36 H36A 119.1 . . ?
W6 O37 W1 150.2(3) . . ?
N15 C37 N14 109.3(9) . . ?
N15 C37 H37A 125.3 . . ?
N14 C37 H37A 125.3 . . ?
W2 O38 W1 162.3(4) . . ?
N13 C38 N15 106.0(8) . . ?
N13 C38 H38A 127.0 . . ?
N15 C38 H38A 127.0 . . ?
W8 O39 W5 163.6(4) . . ?
N15 C39 C40 111.4(9) . . ?
N15 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
N15 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
W18 O40 W16 122.7(3) . . ?
C45 C40 C41 118.1(11) . . ?
C45 C40 C39 119.0(10) . . ?
C41 C40 C39 122.8(9) . . ?
W9 O41 W7 150.5(4) . . ?
C42 C41 C40 121.3(11) . . ?
C42 C41 H41A 119.4 . . ?
C40 C41 H41A 119.4 . . ?
W15 O42 W4 150.0(3) . . ?
C41 C42 C43 119.3(12) . . ?
C41 C42 H42A 120.3 . . ?
C43 C42 H42A 120.3 . . ?
W9 O43 W17 123.7(3) . . ?
C44 C43 C42 120.7(12) . . ?
C44 C43 H43A 119.6 . . ?
C42 C43 H43A 119.6 . . ?
W16 O44 W2 150.2(4) . . ?
C43 C44 C45 119.5(11) . . ?
C43 C44 H44A 120.3 . . ?
C45 C44 H44A 120.3 . . ?
W5 O45 W13 150.3(3) . . ?
C40 C45 C44 121.0(12) . . ?
C40 C45 H45A 119.5 . . ?
C44 C45 H45A 119.5 . . ?
W8 O46 W4 153.8(4) . . ?
N17 C46 N18 109.6(9) . . ?
N17 C46 H46A 125.2 . . ?
N18 C46 H46A 125.2 . . ?
W17 O47 W6 153.3(3) . . ?
N18 C47 N16 111.5(9) . . ?
N18 C47 H47A 124.3 . . ?
N16 C47 H47A 124.3 . . ?
W12 O48 W4 123.7(3) . . ?
N18 C48 C49 112.8(9) . . ?
N18 C48 H48A 109.0 . . ?
C49 C48 H48A 109.0 . . ?
N18 C48 H48B 109.0 . . ?
C49 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
W17 O49 W13 123.6(3) . . ?
C50 C49 C54 121.1(10) . . ?
C50 C49 C48 119.7(11) . . ?
C54 C49 C48 119.2(10) . . ?
W6 O50 W10 163.9(3) . . ?
C49 C50 C51 119.5(11) . . ?
C49 C50 H50A 120.2 . . ?
C51 C50 H50A 120.2 . . ?
W16 O51 W10 151.9(3) . . ?
C50 C51 C52 119.7(11) . . ?
C50 C51 H51A 120.1 . . ?
C52 C51 H51A 120.1 . . ?
W13 O52 W3 152.7(3) . . ?
C53 C52 C51 119.4(12) . . ?
C53 C52 H52A 120.3 . . ?
C51 C52 H52A 120.3 . . ?
W11 O53 W7 152.3(3) . . ?
C52 C53 C54 122.3(12) . . ?
C52 C53 H53A 118.8 . . ?
C54 C53 H53A 118.8 . . ?
W18 O54 W15 123.5(3) . . ?
C53 C54 C49 117.8(10) . . ?
C53 C54 H54A 121.1 . . ?
C49 C54 H54A 121.1 . . ?
W11 O55 W14 161.1(4) . . ?
N21 C55 N19 105.4(12) . . ?
N21 C55 H55A 127.3 . . ?
N19 C55 H55A 127.3 . . ?
W3 O56 W5 151.9(3) . . ?
N20 C56 N21 110.2(11) . . ?
N20 C56 H56A 124.9 . . ?
N21 C56 H56A 124.9 . . ?
W14 O57 W12 151.4(4) . . ?
N21 C57 C58 115.2(12) . . ?
N21 C57 H57A 108.5 . . ?
C58 C57 H57A 108.5 . . ?
N21 C57 H57B 108.5 . . ?
C58 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?
W15 O58 W16 123.1(3) . . ?
C59 C58 C63 125.8(17) . . ?
C59 C58 C57 108.6(15) . . ?
C63 C58 C57 125.7(16) . . ?
W1 O59 W17 150.7(3) . . ?
C58 C59 C60 121.9(16) . . ?
C58 C59 H59A 119.0 . . ?
C60 C59 H59A 119.0 . . ?
W13 O60 W9 122.8(3) . . ?
C61 C60 C59 109.3(16) . . ?
C61 C60 H60A 125.4 . . ?
C59 C60 H60A 125.4 . . ?
W15 O61 W8 151.9(3) . . ?
C62 C61 C60 130.4(19) . . ?
C62 C61 H61A 114.8 . . ?
C60 C61 H61A 114.8 . . ?
W18 O62 W12 153.9(3) . . ?
C61 C62 C63 118.2(17) . . ?
C61 C62 H62A 120.9 . . ?
C63 C62 H62A 120.9 . . ?
C58 C63 C62 114.0(16) . . ?
C58 C63 H63A 123.0 . . ?
C62 C63 H63A 123.0 . . ?
Cu3 O63 Cu2 121.5(3) . . ?
Cu3 O63 Cu1 114.9(3) . . ?
Cu2 O63 Cu1 105.7(3) . . ?
N22 C64 N24 108.8(10) . . ?
N22 C64 H64A 125.6 . . ?
N24 C64 H64A 125.6 . . ?
N24 C65 N23 106.5(10) . . ?
N24 C65 H65A 126.8 . . ?
N23 C65 H65A 126.8 . . ?
C67 C66 N24 110.4(10) . . ?
C67 C66 H66A 109.6 . . ?
N24 C66 H66A 109.6 . . ?
C67 C66 H66B 109.6 . . ?
N24 C66 H66B 109.6 . . ?
H66A C66 H66B 108.1 . . ?
C72 C67 C68 118.6(13) . . ?
C72 C67 C66 122.3(12) . . ?
C68 C67 C66 119.1(12) . . ?
C69 C68 C67 120.4(13) . . ?
C69 C68 H68A 119.8 . . ?
C67 C68 H68A 119.8 . . ?
C68 C69 C70 119.1(14) . . ?
C68 C69 H69A 120.5 . . ?
C70 C69 H69A 120.5 . . ?
C71 C70 C69 120.9(15) . . ?
C71 C70 H70A 119.6 . . ?
C69 C70 H70A 119.6 . . ?
C70 C71 C72 121.1(13) . . ?
C70 C71 H71A 119.5 . . ?
C72 C71 H71A 119.5 . . ?
C67 C72 C71 119.8(13) . . ?
C67 C72 H72A 120.1 . . ?
C71 C72 H72A 120.1 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.587
_refine_diff_density_min         -2.910
_refine_diff_density_rms         0.334
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.031 0.034 0.888 41 28 ' '
2 -0.031 0.966 0.112 41 29 ' '
3 0.150 0.149 0.380 79 41 ' '
4 0.059 0.897 0.500 7 1 ' '
5 0.208 0.954 0.052 19 9 ' '
6 0.350 0.649 0.120 79 44 ' '
7 0.297 0.454 0.447 19 9 ' '
8 0.469 0.534 0.612 41 30 ' '
9 0.440 0.397 0.000 7 3 ' '
10 0.535 0.466 0.386 41 27 ' '
11 0.650 0.351 0.880 79 38 ' '
12 0.560 0.602 0.000 7 2 ' '
13 0.708 0.546 0.552 19 10 ' '
14 0.850 0.851 0.620 79 40 ' '
15 0.792 0.046 0.948 18 9 ' '
16 0.940 0.102 0.500 7 3 ' '
_platon_squeeze_details          
;
;
#===END




