# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_w
_database_code_depnum_ccdc_archive 'CCDC 2355793'
loop_
_audit_author_name
_audit_author_address
'Longsheng Wang'
;HuBei University of Technology
China
;
_audit_update_record             
;
2024-05-16 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_audit_creation_date             2024-02-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H90 Ag4 Mo8 O26 P6, 6(C3 H7 N O)'
_chemical_formula_sum            'C126 H132 Ag4 Mo8 N6 O32 P6'
_chemical_formula_weight         3627.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'

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

_cell_length_a                   13.0333(5)
_cell_length_b                   15.0730(6)
_cell_length_c                   18.2889(7)
_cell_angle_alpha                106.8400(10)
_cell_angle_beta                 92.6010(10)
_cell_angle_gamma                97.4600(10)
_cell_volume                     3396.6(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      72.20
_cell_measurement_theta_min      3.96
_shelx_estimated_absorpt_T_max   0.736
_shelx_estimated_absorpt_T_min   0.667
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'blessing, Acta Cryst. 1995(A51) 33-38'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.793
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48101
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.367
_diffrn_reflns_theta_min         2.047
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.793
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           3.56
_diffrn_source_power             0.24902200000000002
_diffrn_source_voltage           69.95
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14127
_reflns_number_total             16250
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.734
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00802(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         16250
_refine_ls_number_restraints     282
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0668P)²+2.6037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1200
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1S-C1S = N1S-C2S = N1S-C3S
 1.45 with sigma of 0.01
 N2S-C4S = N2S-C5S = N2S-C6S
 1.45 with sigma of 0.01
 N2S'-C4S' = N2S'-C5S' = N2S'-C6S'
 1.45 with sigma of 0.01
 N3S-C8S = N3S-C9S = N3S-C7S
 1.45 with sigma of 0.01
 N3S'-C8S' = N3S'-C9S' = N3S'-C7S'
 1.45 with sigma of 0.01
 C1S-O1S = C4S-O2S = C4S'-O2S' = C7S-O3S = C7S'-O3S'
 1.2 with sigma of 0.01
 N1S-O1S = N3S-O3S = N2S-O2S = N2S'-O2S' = N3S'-O3S'
 2.1 with sigma of 0.01
 C7S'-C8S' \\sim C7S'-C9S' \\sim C8S'-C9S'
 with sigma of 0.01
3. Restrained planarity
 N3S, O3S, C7S, C8S, C9S
 with sigma of 0.1
 N3S', O3S', C7S', C8S', C9S'
 with sigma of 0.1
4. Rigid bond restraints
 N2S, O2S, C4S, C5S, C6S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2S', O2S', C4S', C5S', C6S'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3S, O3S, C7S, C8S, C9S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3S', O3S', C7S', C8S', C9S'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
N2S \\sim O2S \\sim C4S \\sim C5S \\sim C6S: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N2S' \\sim O2S' \\sim C4S' \\sim C5S' \\sim C6S': within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
N3S \\sim O3S \\sim C7S \\sim C8S \\sim C9S: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N3S' \\sim O3S' \\sim C7S' \\sim C8S' \\sim C9S': within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(N2S) \\sim Ueq, Uanis(O2S) \\sim Ueq, Uanis(C4S) \\sim Ueq, Uanis(C5S)
\\sim Ueq, Uanis(C6S) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N2S') \\sim Ueq, Uanis(O2S') \\sim Ueq, Uanis(C4S') \\sim Ueq,
Uanis(C5S') \\sim Ueq, Uanis(C6S') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N3S) \\sim Ueq, Uanis(O3S) \\sim Ueq, Uanis(C7S) \\sim Ueq, Uanis(C8S)
\\sim Ueq, Uanis(C9S) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N3S') \\sim Ueq, Uanis(O3S') \\sim Ueq, Uanis(C7S') \\sim Ueq,
Uanis(C8S') \\sim Ueq, Uanis(C9S') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3S') = Uanis(O3S)
6. Others
 Sof(O2S')=Sof(N2S')=Sof(C4S')=Sof(H4S')=Sof(C5S')=Sof(H5SD)=Sof(H5SE)=
 Sof(H5SF)=Sof(C6S')=Sof(H6SD)=Sof(H6SE)=Sof(H6SF)=1-FVAR(1)
 Sof(O2S)=Sof(N2S)=Sof(C4S)=Sof(H4S)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=Sof(H5SC)=
 Sof(C6S)=Sof(H6SA)=Sof(H6SB)=Sof(H6SC)=FVAR(1)
 Sof(O3S')=Sof(N3S')=Sof(C7S')=Sof(H7S')=Sof(C8S')=Sof(H8SD)=Sof(H8SE)=
 Sof(H8SF)=Sof(C9S')=Sof(H9SD)=Sof(H9SE)=Sof(H9SF)=1-FVAR(2)
 Sof(O3S)=Sof(N3S)=Sof(C7S)=Sof(H7S)=Sof(C8S)=Sof(H8SA)=Sof(H8SB)=Sof(H8SC)=
 Sof(C9S)=Sof(H9SA)=Sof(H9SB)=Sof(H9SC)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C112(H112), C113(H113), C114(H114), C115(H115), C116(H116), C122(H122),
 C123(H123), C124(H124), C125(H125), C126(H126), C132(H132), C133(H133),
 C134(H134), C135(H135), C136(H136), C212(H212), C213(H213), C214(H214),
 C215(H215), C216(H216), C222(H222), C223(H223), C224(H224), C225(H225),
 C226(H226), C232(H232), C233(H233), C234(H234), C235(H235), C236(H236),
 C312(H312), C313(H313), C314(H314), C315(H315), C316(H316), C322(H322),
 C323(H323), C324(H324), C325(H325), C326(H326), C332(H332), C333(H333),
 C334(H334), C335(H335), C336(H336), C1S(H1S), C4S(H4S), C4S'(H4S'), C7S(H7S),
 C7S'(H7S')
7.b Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C3S(H3SA,H3SB,H3SC), C5S(H5SA,H5SB,H5SC), C6S(H6SA,H6SB,
 H6SC), C5S'(H5SD,H5SE,H5SF), C6S'(H6SD,H6SE,H6SF), C8S(H8SA,H8SB,H8SC),
 C9S(H9SA,H9SB,H9SC), C8S'(H8SD,H8SE,H8SF), C9S'(H9SD,H9SE,H9SF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.35786(2) 0.23784(2) 0.45493(2) 0.04329(4) Uani 1 1 d . . . . .
Ag2 Ag 0.72760(2) 0.24634(2) 0.78655(2) 0.02895(3) Uani 1 1 d . . . . .
Mo1 Mo 0.61432(2) 0.16602(2) 0.40288(2) 0.02370(3) Uani 1 1 d . . . . .
Mo2 Mo 0.41482(2) 0.00025(2) 0.35463(2) 0.02097(3) Uani 1 1 d . . . . .
Mo3 Mo 0.37669(2) 0.02701(2) 0.53237(2) 0.01917(3) Uani 1 1 d . . . . .
Mo4 Mo 0.57513(2) 0.18849(2) 0.58121(2) 0.02200(3) Uani 1 1 d . . . . .
O1 O 0.52459(10) 0.24062(8) 0.40585(7) 0.0334(3) Uani 1 1 d . . . . .
O2 O 0.71168(11) 0.20291(10) 0.35623(8) 0.0445(4) Uani 1 1 d . . . . .
O3 O 0.33682(10) 0.08606(8) 0.36521(7) 0.0316(3) Uani 1 1 d . . . . .
O4 O 0.36804(10) -0.08386(8) 0.27074(7) 0.0351(3) Uani 1 1 d . . . . .
O5 O 0.30032(10) 0.10984(8) 0.53040(7) 0.0332(3) Uani 1 1 d . . . . .
O6 O 0.31044(9) -0.04429(8) 0.58045(7) 0.0313(3) Uani 1 1 d . . . . .
O7 O 0.48668(11) 0.26065(8) 0.57575(7) 0.0341(3) Uani 1 1 d . . . . .
O8 O 0.65110(11) 0.24330(8) 0.66498(7) 0.0351(3) Uani 1 1 d . . . . .
O9 O 0.53633(10) 0.05838(8) 0.32652(6) 0.0289(3) Uani 1 1 d . . . . .
O10 O 0.34579(9) -0.05799(7) 0.42950(6) 0.0250(3) Uani 1 1 d . . . . .
O11 O 0.47985(9) 0.09630(7) 0.61681(6) 0.0256(3) Uani 1 1 d . . . . .
O12 O 0.66657(9) 0.21126(8) 0.50883(7) 0.0306(3) Uani 1 1 d . . . . .
O13 O 0.50242(8) 0.07615(7) 0.47316(6) 0.0220(3) Uani 1 1 d . . . . .
P1 P 0.26203(3) 0.36420(3) 0.48885(3) 0.02698(11) Uani 1 1 d . . . . .
P2 P 0.62510(3) 0.35138(3) 0.86955(3) 0.02827(11) Uani 1 1 d . . . . .
P3 P 0.90734(3) 0.22536(3) 0.80072(3) 0.02966(11) Uani 1 1 d . . . . .
C111 C 0.25288(14) 0.42135(12) 0.41452(10) 0.0310(4) Uani 1 1 d . . . . .
C112 C 0.22593(19) 0.36397(15) 0.33979(12) 0.0474(6) Uani 1 1 d . . . . .
H112 H 0.2157 0.2978 0.3294 0.057 Uiso 1 1 calc R U . . .
C113 C 0.2138(2) 0.40277(18) 0.28007(13) 0.0604(8) Uani 1 1 d . . . . .
H113 H 0.1928 0.3631 0.2295 0.072 Uiso 1 1 calc R U . . .
C114 C 0.2321(2) 0.49922(17) 0.29437(13) 0.0562(7) Uani 1 1 d . . . . .
H114 H 0.2260 0.5260 0.2536 0.067 Uiso 1 1 calc R U . . .
C115 C 0.25964(19) 0.55601(15) 0.36888(13) 0.0504(6) Uani 1 1 d . . . . .
H115 H 0.2717 0.6222 0.3792 0.060 Uiso 1 1 calc R U . . .
C116 C 0.26973(16) 0.51739(12) 0.42834(11) 0.0377(5) Uani 1 1 d . . . . .
H116 H 0.2884 0.5573 0.4792 0.045 Uiso 1 1 calc R U . . .
C121 C 0.12661(15) 0.33268(12) 0.50458(11) 0.0339(5) Uani 1 1 d . . . . .
C122 C 0.04709(17) 0.37666(16) 0.48494(15) 0.0571(6) Uani 1 1 d . . . . .
H122 H 0.0625 0.4266 0.4633 0.068 Uiso 1 1 calc R U . . .
C123 C -0.05340(19) 0.34854(19) 0.49652(18) 0.0707(8) Uani 1 1 d . . . . .
H123 H -0.1070 0.3798 0.4835 0.085 Uiso 1 1 calc R U . . .
C124 C -0.07799(18) 0.27571(18) 0.52673(14) 0.0564(7) Uani 1 1 d . . . . .
H124 H -0.1481 0.2560 0.5339 0.068 Uiso 1 1 calc R U . . .
C125 C -0.00023(17) 0.23205(15) 0.54635(13) 0.0484(6) Uani 1 1 d . . . . .
H125 H -0.0166 0.1820 0.5676 0.058 Uiso 1 1 calc R U . . .
C126 C 0.10214(16) 0.25967(13) 0.53570(11) 0.0391(5) Uani 1 1 d . . . . .
H126 H 0.1554 0.2287 0.5497 0.047 Uiso 1 1 calc R U . . .
C131 C 0.31860(14) 0.45793(12) 0.57366(10) 0.0307(4) Uani 1 1 d . . . . .
C132 C 0.25988(17) 0.51457(15) 0.62379(12) 0.0425(6) Uani 1 1 d . . . . .
H132 H 0.1862 0.5020 0.6165 0.051 Uiso 1 1 calc R U . . .
C133 C 0.3082(2) 0.58907(17) 0.68414(13) 0.0537(7) Uani 1 1 d . . . . .
H133 H 0.2677 0.6280 0.7178 0.064 Uiso 1 1 calc R U . . .
C134 C 0.4154(2) 0.60682(17) 0.69540(13) 0.0560(7) Uani 1 1 d . . . . .
H134 H 0.4485 0.6581 0.7368 0.067 Uiso 1 1 calc R U . . .
C135 C 0.47477(19) 0.55002(17) 0.64645(13) 0.0519(7) Uani 1 1 d . . . . .
H135 H 0.5484 0.5623 0.6544 0.062 Uiso 1 1 calc R U . . .
C136 C 0.42647(16) 0.47534(14) 0.58591(11) 0.0402(5) Uani 1 1 d . . . . .
H136 H 0.4671 0.4360 0.5527 0.048 Uiso 1 1 calc R U . . .
C211 C 0.62010(14) 0.32457(13) 0.96024(10) 0.0320(5) Uani 1 1 d . . . . .
C212 C 0.64040(16) 0.39178(14) 1.03139(11) 0.0378(5) Uani 1 1 d . . . . .
H212 H 0.6543 0.4562 1.0344 0.045 Uiso 1 1 calc R U . . .
C213 C 0.64056(18) 0.36581(16) 1.09785(12) 0.0480(6) Uani 1 1 d . . . . .
H213 H 0.6555 0.4123 1.1462 0.058 Uiso 1 1 calc R U . . .
C214 C 0.61916(19) 0.27282(16) 1.09419(13) 0.0511(6) Uani 1 1 d . . . . .
H214 H 0.6194 0.2554 1.1401 0.061 Uiso 1 1 calc R U . . .
C215 C 0.5974(2) 0.20493(16) 1.02453(14) 0.0592(7) Uani 1 1 d . . . . .
H215 H 0.5814 0.1409 1.0224 0.071 Uiso 1 1 calc R U . . .
C216 C 0.59879(19) 0.23034(14) 0.95667(12) 0.0486(6) Uani 1 1 d . . . . .
H216 H 0.5852 0.1835 0.9084 0.058 Uiso 1 1 calc R U . . .
C221 C 0.49024(13) 0.35059(12) 0.83821(10) 0.0315(5) Uani 1 1 d . . . . .
C222 C 0.46821(16) 0.35208(14) 0.76335(12) 0.0401(5) Uani 1 1 d . . . . .
H222 H 0.5217 0.3496 0.7296 0.048 Uiso 1 1 calc R U . . .
C223 C 0.36743(17) 0.35720(15) 0.73845(13) 0.0461(6) Uani 1 1 d . . . . .
H223 H 0.3525 0.3596 0.6878 0.055 Uiso 1 1 calc R U . . .
C224 C 0.28905(16) 0.35882(15) 0.78665(13) 0.0451(6) Uani 1 1 d . . . . .
H224 H 0.2202 0.3619 0.7692 0.054 Uiso 1 1 calc R U . . .
C225 C 0.31109(16) 0.35597(15) 0.86097(13) 0.0454(6) Uani 1 1 d . . . . .
H225 H 0.2572 0.3568 0.8944 0.054 Uiso 1 1 calc R U . . .
C226 C 0.41116(15) 0.35190(14) 0.88615(12) 0.0388(5) Uani 1 1 d . . . . .
H226 H 0.4259 0.3500 0.9370 0.047 Uiso 1 1 calc R U . . .
C231 C 0.68063(14) 0.47508(13) 0.89504(10) 0.0311(5) Uani 1 1 d . . . . .
C232 C 0.61937(17) 0.54562(14) 0.90115(12) 0.0413(5) Uani 1 1 d . . . . .
H232 H 0.5459 0.5301 0.8926 0.050 Uiso 1 1 calc R U . . .
C233 C 0.6657(2) 0.63873(15) 0.91979(13) 0.0500(6) Uani 1 1 d . . . . .
H233 H 0.6237 0.6868 0.9247 0.060 Uiso 1 1 calc R U . . .
C234 C 0.7723(2) 0.66148(16) 0.93117(12) 0.0513(7) Uani 1 1 d . . . . .
H234 H 0.8034 0.7252 0.9437 0.062 Uiso 1 1 calc R U . . .
C235 C 0.83360(18) 0.59296(16) 0.92460(12) 0.0498(6) Uani 1 1 d . . . . .
H235 H 0.9070 0.6093 0.9326 0.060 Uiso 1 1 calc R U . . .
C236 C 0.78882(16) 0.49971(14) 0.90625(11) 0.0394(5) Uani 1 1 d . . . . .
H236 H 0.8318 0.4523 0.9013 0.047 Uiso 1 1 calc R U . . .
C311 C 0.96466(14) 0.14443(13) 0.72496(11) 0.0329(5) Uani 1 1 d . . . . .
C312 C 0.89870(17) 0.07016(15) 0.67368(13) 0.0460(6) Uani 1 1 d . . . . .
H312 H 0.8262 0.0628 0.6791 0.055 Uiso 1 1 calc R U . . .
C313 C 0.9387(2) 0.00658(18) 0.61434(14) 0.0574(7) Uani 1 1 d . . . . .
H313 H 0.8940 -0.0451 0.5803 0.069 Uiso 1 1 calc R U . . .
C314 C 1.0432(2) 0.01906(17) 0.60544(14) 0.0571(7) Uani 1 1 d . . . . .
H314 H 1.0702 -0.0231 0.5641 0.069 Uiso 1 1 calc R U . . .
C315 C 1.10883(17) 0.09186(16) 0.65569(13) 0.0486(6) Uani 1 1 d . . . . .
H315 H 1.1812 0.0988 0.6499 0.058 Uiso 1 1 calc R U . . .
C316 C 1.06968(15) 0.15547(14) 0.71497(12) 0.0404(5) Uani 1 1 d . . . . .
H316 H 1.1152 0.2067 0.7488 0.048 Uiso 1 1 calc R U . . .
C321 C 0.98542(14) 0.33936(13) 0.81347(11) 0.0328(5) Uani 1 1 d . . . . .
C322 C 1.04085(15) 0.39283(14) 0.88243(12) 0.0406(5) Uani 1 1 d . . . . .
H322 H 1.0455 0.3676 0.9242 0.049 Uiso 1 1 calc R U . . .
C323 C 1.08933(18) 0.48310(16) 0.89006(15) 0.0530(7) Uani 1 1 d . . . . .
H323 H 1.1265 0.5194 0.9374 0.064 Uiso 1 1 calc R U . . .
C324 C 1.08422(18) 0.52045(16) 0.83025(16) 0.0557(7) Uani 1 1 d . . . . .
H324 H 1.1174 0.5824 0.8362 0.067 Uiso 1 1 calc R U . . .
C325 C 1.03077(19) 0.46790(16) 0.76155(15) 0.0561(7) Uani 1 1 d . . . . .
H325 H 1.0281 0.4933 0.7198 0.067 Uiso 1 1 calc R U . . .
C326 C 0.98067(18) 0.37770(15) 0.75298(13) 0.0470(6) Uani 1 1 d . . . . .
H326 H 0.9431 0.3421 0.7056 0.056 Uiso 1 1 calc R U . . .
C331 C 0.93750(15) 0.19640(13) 0.88876(11) 0.0363(5) Uani 1 1 d . . . . .
C332 C 0.88583(18) 0.23449(16) 0.95203(12) 0.0459(6) Uani 1 1 d . . . . .
H332 H 0.8357 0.2738 0.9482 0.055 Uiso 1 1 calc R U . . .
C333 C 0.9057(2) 0.21650(18) 1.02074(13) 0.0566(7) Uani 1 1 d . . . . .
H333 H 0.8701 0.2439 1.0639 0.068 Uiso 1 1 calc R U . . .
C334 C 0.9772(2) 0.15876(19) 1.02657(13) 0.0603(7) Uani 1 1 d . . . . .
H334 H 0.9911 0.1465 1.0739 0.072 Uiso 1 1 calc R U . . .
C335 C 1.0289(2) 0.11838(18) 0.96372(15) 0.0627(7) Uani 1 1 d . . . . .
H335 H 1.0769 0.0772 0.9675 0.075 Uiso 1 1 calc R U . . .
C336 C 1.01051(17) 0.13827(15) 0.89495(13) 0.0468(6) Uani 1 1 d . . . . .
H336 H 1.0476 0.1123 0.8523 0.056 Uiso 1 1 calc R U . . .
O1S O 1.1345(3) 0.7166(2) 0.79017(17) 0.2306(18) Uani 1 1 d D . . . .
N1S N 1.0901(2) 0.82229(16) 0.74647(15) 0.1104(11) Uani 1 1 d D . . . .
C1S C 1.0743(3) 0.7290(2) 0.7430(2) 0.1098(16) Uani 1 1 d D . . . .
H1S H 1.0243 0.6820 0.7090 0.132 Uiso 1 1 calc R U . . .
C2S C 1.1541(6) 0.8987(4) 0.8004(3) 0.354(4) Uani 1 1 d D . . . .
H2SA H 1.1228 0.9140 0.8494 0.530 Uiso 1 1 calc R U . . .
H2SB H 1.1608 0.9534 0.7812 0.530 Uiso 1 1 calc R U . . .
H2SC H 1.2230 0.8816 0.8079 0.530 Uiso 1 1 calc R U . . .
C3S C 1.0337(4) 0.8435(4) 0.6868(2) 0.198(2) Uani 1 1 d D . . . .
H3SA H 1.0202 0.7879 0.6417 0.297 Uiso 1 1 calc R U . . .
H3SB H 1.0744 0.8949 0.6733 0.297 Uiso 1 1 calc R U . . .
H3SC H 0.9675 0.8621 0.7043 0.297 Uiso 1 1 calc R U . . .
O2S O 0.5693(5) 0.0080(3) 0.0829(2) 0.102(2) Uani 0.359(2) 1 d D U P A 1
N2S N 0.6412(3) -0.0769(2) 0.14281(16) 0.0303(9) Uani 0.359(2) 1 d D U P A 1
C4S C 0.5787(4) -0.0079(3) 0.1417(2) 0.0428(12) Uani 0.359(2) 1 d D U P A 1
H4S H 0.5464 0.0235 0.1854 0.051 Uiso 0.359(2) 1 calc R U P A 1
C5S C 0.6897(4) -0.1281(4) 0.0786(3) 0.0472(15) Uani 0.359(2) 1 d D U P A 1
H5SA H 0.6382 -0.1778 0.0446 0.071 Uiso 0.359(2) 1 calc R U P A 1
H5SB H 0.7458 -0.1560 0.0967 0.071 Uiso 0.359(2) 1 calc R U P A 1
H5SC H 0.7183 -0.0855 0.0505 0.071 Uiso 0.359(2) 1 calc R U P A 1
C6S C 0.6501(4) -0.1027(3) 0.21373(19) 0.0255(10) Uani 0.359(2) 1 d D U P A 1
H6SA H 0.6637 -0.0458 0.2576 0.038 Uiso 0.359(2) 1 calc R U P A 1
H6SB H 0.7073 -0.1391 0.2125 0.038 Uiso 0.359(2) 1 calc R U P A 1
H6SC H 0.5851 -0.1405 0.2185 0.038 Uiso 0.359(2) 1 calc R U P A 1
O2S' O 0.6926(5) -0.1003(4) 0.0136(2) 0.191(2) Uani 0.641(2) 1 d D U P A 2
N2S' N 0.6561(4) -0.0659(3) 0.1311(2) 0.2162(19) Uani 0.641(2) 1 d D U P A 2
C4S' C 0.7046(6) -0.1258(4) 0.0693(3) 0.2131(19) Uani 0.641(2) 1 d D U P A 2
H4S' H 0.7397 -0.1762 0.0725 0.256 Uiso 0.641(2) 1 calc R U P A 2
C5S' C 0.5970(5) 0.0117(4) 0.1449(5) 0.194(3) Uani 0.641(2) 1 d D U P A 2
H5SD H 0.6069 0.0425 0.1048 0.291 Uiso 0.641(2) 1 calc R U P A 2
H5SE H 0.6212 0.0569 0.1950 0.291 Uiso 0.641(2) 1 calc R U P A 2
H5SF H 0.5232 -0.0118 0.1442 0.291 Uiso 0.641(2) 1 calc R U P A 2
C6S' C 0.6563(8) -0.0914(5) 0.2024(3) 0.200(3) Uani 0.641(2) 1 d D U P A 2
H6SD H 0.6437 -0.1598 0.1904 0.300 Uiso 0.641(2) 1 calc R U P A 2
H6SE H 0.6015 -0.0646 0.2326 0.300 Uiso 0.641(2) 1 calc R U P A 2
H6SF H 0.7239 -0.0669 0.2319 0.300 Uiso 0.641(2) 1 calc R U P A 2
O3S O 0.8473(3) 0.8269(2) 0.8121(3) 0.1444(14) Uani 0.727(2) 1 d D U P B 1
N3S N 0.72160(19) 0.90562(16) 0.84776(17) 0.0623(8) Uani 0.727(2) 1 d D U P B 1
C7S C 0.8236(3) 0.8980(3) 0.8338(3) 0.0983(15) Uani 0.727(2) 1 d D U P B 1
H7S H 0.8734 0.9527 0.8425 0.118 Uiso 0.727(2) 1 calc R U P B 1
C8S C 0.7027(4) 1.0024(2) 0.8834(2) 0.0792(13) Uani 0.727(2) 1 d D U P B 1
H8SA H 0.7662 1.0399 0.9132 0.119 Uiso 0.727(2) 1 calc R U P B 1
H8SB H 0.6467 1.0020 0.9174 0.119 Uiso 0.727(2) 1 calc R U P B 1
H8SC H 0.6825 1.0297 0.8434 0.119 Uiso 0.727(2) 1 calc R U P B 1
C9S C 0.6367(3) 0.8334(2) 0.8064(2) 0.0614(10) Uani 0.727(2) 1 d D U P B 1
H9SA H 0.6175 0.8435 0.7573 0.092 Uiso 0.727(2) 1 calc R U P B 1
H9SB H 0.5767 0.8365 0.8369 0.092 Uiso 0.727(2) 1 calc R U P B 1
H9SC H 0.6587 0.7716 0.7970 0.092 Uiso 0.727(2) 1 calc R U P B 1
O3S' O 0.7509(7) 0.8615(3) 0.9255(3) 0.1444(14) Uani 0.273(2) 1 d D U P B 2
N3S' N 0.7234(4) 0.9412(3) 0.8532(2) 0.176(2) Uani 0.273(2) 1 d D U P B 2
C7S' C 0.7964(4) 0.9240(3) 0.9088(3) 0.1661(19) Uani 0.273(2) 1 d D U P B 2
H7S' H 0.8646 0.9560 0.9270 0.199 Uiso 0.273(2) 1 calc R U P B 2
C8S' C 0.7534(4) 1.0147(3) 0.8195(3) 0.192(3) Uani 0.273(2) 1 d D U P B 2
H8SD H 0.6912 1.0371 0.8038 0.287 Uiso 0.273(2) 1 calc R U P B 2
H8SE H 0.7912 0.9905 0.7745 0.287 Uiso 0.273(2) 1 calc R U P B 2
H8SF H 0.7982 1.0666 0.8571 0.287 Uiso 0.273(2) 1 calc R U P B 2
C9S' C 0.6254(4) 0.8795(4) 0.8293(4) 0.178(4) Uani 0.273(2) 1 d D U P B 2
H9SD H 0.6149 0.8582 0.7732 0.268 Uiso 0.273(2) 1 calc R U P B 2
H9SE H 0.5687 0.9133 0.8501 0.268 Uiso 0.273(2) 1 calc R U P B 2
H9SF H 0.6261 0.8252 0.8485 0.268 Uiso 0.273(2) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O1 2.3884(13) . ?
Ag1 O3 2.3713(11) . ?
Ag1 P1 2.3613(5) . ?
Ag2 O4 2.5002(12) 2_656 ?
Ag2 O8 2.3806(13) . ?
Ag2 P2 2.4365(5) . ?
Ag2 P3 2.4164(5) . ?
Mo1 O1 1.7167(13) . ?
Mo1 O2 1.6844(15) . ?
Mo1 O6 2.2771(13) 2_656 ?
Mo1 O9 1.9355(10) . ?
Mo1 O12 1.9175(12) . ?
Mo1 O13 2.5059(11) . ?
Mo2 O3 1.7199(13) . ?
Mo2 O4 1.7090(11) . ?
Mo2 O9 1.8746(12) . ?
Mo2 O10 2.0145(12) . ?
Mo2 O11 2.2736(12) 2_656 ?
Mo2 O13 2.3045(10) . ?
Mo3 Mo4 3.21055(19) . ?
Mo3 O5 1.7019(13) . ?
Mo3 O6 1.7461(13) . ?
Mo3 O10 1.9350(10) . ?
Mo3 O11 1.9482(10) . ?
Mo3 O13 2.3387(12) 2_656 ?
Mo3 O13 2.1720(11) . ?
Mo4 O7 1.7030(14) . ?
Mo4 O8 1.7108(12) . ?
Mo4 O10 2.3003(12) 2_656 ?
Mo4 O11 2.0116(12) . ?
Mo4 O12 1.8949(13) . ?
Mo4 O13 2.2683(9) . ?
O4 Ag2 2.5002(11) 2_656 ?
O6 Mo1 2.2771(13) 2_656 ?
O10 Mo4 2.3003(12) 2_656 ?
O11 Mo2 2.2737(12) 2_656 ?
O13 Mo3 2.3386(12) 2_656 ?
P1 C111 1.815(2) . ?
P1 C121 1.8251(19) . ?
P1 C131 1.8170(16) . ?
P2 C211 1.819(2) . ?
P2 C221 1.8213(18) . ?
P2 C231 1.8257(18) . ?
P3 C311 1.8214(18) . ?
P3 C321 1.8262(19) . ?
P3 C331 1.825(2) . ?
C111 C112 1.390(3) . ?
C111 C116 1.381(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.392(4) . ?
C113 H113 0.9500 . ?
C113 C114 1.387(4) . ?
C114 H114 0.9500 . ?
C114 C115 1.385(3) . ?
C115 H115 0.9500 . ?
C115 C116 1.383(3) . ?
C116 H116 0.9500 . ?
C121 C122 1.388(3) . ?
C121 C126 1.387(3) . ?
C122 H122 0.9500 . ?
C122 C123 1.369(3) . ?
C123 H123 0.9500 . ?
C123 C124 1.374(4) . ?
C124 H124 0.9500 . ?
C124 C125 1.366(4) . ?
C125 H125 0.9500 . ?
C125 C126 1.385(3) . ?
C126 H126 0.9500 . ?
C131 C132 1.391(3) . ?
C131 C136 1.392(3) . ?
C132 H132 0.9500 . ?
C132 C133 1.382(3) . ?
C133 H133 0.9500 . ?
C133 C134 1.383(4) . ?
C134 H134 0.9500 . ?
C134 C135 1.387(3) . ?
C135 H135 0.9500 . ?
C135 C136 1.385(3) . ?
C136 H136 0.9500 . ?
C211 C212 1.387(2) . ?
C211 C216 1.393(3) . ?
C212 H212 0.9500 . ?
C212 C213 1.381(3) . ?
C213 H213 0.9500 . ?
C213 C214 1.375(3) . ?
C214 H214 0.9500 . ?
C214 C215 1.374(3) . ?
C215 H215 0.9500 . ?
C215 C216 1.401(4) . ?
C216 H216 0.9500 . ?
C221 C222 1.393(3) . ?
C221 C226 1.382(3) . ?
C222 H222 0.9500 . ?
C222 C223 1.390(3) . ?
C223 H223 0.9500 . ?
C223 C224 1.377(3) . ?
C224 H224 0.9500 . ?
C224 C225 1.390(3) . ?
C225 H225 0.9500 . ?
C225 C226 1.378(3) . ?
C226 H226 0.9500 . ?
C231 C232 1.393(3) . ?
C231 C236 1.401(3) . ?
C232 H232 0.9500 . ?
C232 C233 1.391(3) . ?
C233 H233 0.9500 . ?
C233 C234 1.378(4) . ?
C234 H234 0.9500 . ?
C234 C235 1.368(4) . ?
C235 H235 0.9500 . ?
C235 C236 1.387(3) . ?
C236 H236 0.9500 . ?
C311 C312 1.393(3) . ?
C311 C316 1.384(3) . ?
C312 H312 0.9500 . ?
C312 C313 1.395(3) . ?
C313 H313 0.9500 . ?
C313 C314 1.374(4) . ?
C314 H314 0.9500 . ?
C314 C315 1.371(3) . ?
C315 H315 0.9500 . ?
C315 C316 1.389(3) . ?
C316 H316 0.9500 . ?
C321 C322 1.393(3) . ?
C321 C326 1.391(3) . ?
C322 H322 0.9500 . ?
C322 C323 1.389(3) . ?
C323 H323 0.9500 . ?
C323 C324 1.370(4) . ?
C324 H324 0.9500 . ?
C324 C325 1.375(3) . ?
C325 H325 0.9500 . ?
C325 C326 1.392(3) . ?
C326 H326 0.9500 . ?
C331 C332 1.382(3) . ?
C331 C336 1.396(3) . ?
C332 H332 0.9500 . ?
C332 C333 1.380(3) . ?
C333 H333 0.9500 . ?
C333 C334 1.375(4) . ?
C334 H334 0.9500 . ?
C334 C335 1.385(4) . ?
C335 H335 0.9500 . ?
C335 C336 1.392(4) . ?
C336 H336 0.9500 . ?
O1S C1S 1.210(5) . ?
N1S C1S 1.376(4) . ?
N1S C2S 1.419(5) . ?
N1S C3S 1.422(5) . ?
C1S H1S 0.9500 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
O2S C4S 1.172(5) . ?
N2S C4S 1.406(5) . ?
N2S C5S 1.429(5) . ?
N2S C6S 1.462(5) . ?
C4S H4S 0.9500 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
O2S' C4S' 1.200(6) . ?
O2S' O3S' 1.786(8) 1_544 ?
N2S' C4S' 1.454(6) . ?
N2S' C5S' 1.451(7) . ?
N2S' C6S' 1.462(6) . ?
C4S' H4S' 0.9500 . ?
C5S' H5SD 0.9800 . ?
C5S' H5SE 0.9800 . ?
C5S' H5SF 0.9800 . ?
C6S' H6SD 0.9800 . ?
C6S' H6SE 0.9800 . ?
C6S' H6SF 0.9800 . ?
O3S C7S 1.119(5) . ?
N3S C7S 1.378(4) . ?
N3S C8S 1.473(4) . ?
N3S C9S 1.455(4) . ?
C7S H7S 0.9500 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
O3S' O2S' 1.786(8) 1_566 ?
O3S' C7S' 1.172(6) . ?
N3S' C7S' 1.461(6) . ?
N3S' C8S' 1.438(6) . ?
N3S' C9S' 1.446(6) . ?
C7S' H7S' 0.9500 . ?
C8S' H8SD 0.9800 . ?
C8S' H8SE 0.9800 . ?
C8S' H8SF 0.9800 . ?
C9S' H9SD 0.9800 . ?
C9S' H9SE 0.9800 . ?
C9S' H9SF 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ag1 O1 79.79(4) . . ?
P1 Ag1 O1 126.39(3) . . ?
P1 Ag1 O3 137.15(3) . . ?
O8 Ag2 O4 74.45(4) . 2_656 ?
O8 Ag2 P2 99.37(3) . . ?
O8 Ag2 P3 120.00(4) . . ?
P2 Ag2 O4 113.11(3) . 2_656 ?
P3 Ag2 O4 104.47(3) . 2_656 ?
P3 Ag2 P2 131.465(15) . . ?
O1 Mo1 O6 159.94(5) . 2_656 ?
O1 Mo1 O9 96.92(5) . . ?
O1 Mo1 O12 98.05(6) . . ?
O1 Mo1 O13 90.88(5) . . ?
O2 Mo1 O1 105.75(7) . . ?
O2 Mo1 O6 94.29(6) . 2_656 ?
O2 Mo1 O9 104.11(6) . . ?
O2 Mo1 O12 104.35(6) . . ?
O2 Mo1 O13 163.36(6) . . ?
O6 Mo1 O13 69.08(4) 2_656 . ?
O9 Mo1 O6 76.94(5) . 2_656 ?
O9 Mo1 O13 72.95(4) . . ?
O12 Mo1 O6 77.35(5) . 2_656 ?
O12 Mo1 O9 142.69(5) . . ?
O12 Mo1 O13 72.84(4) . . ?
O3 Mo2 O9 101.10(6) . . ?
O3 Mo2 O10 95.19(6) . . ?
O3 Mo2 O11 161.19(5) . 2_656 ?
O3 Mo2 O13 91.28(5) . . ?
O4 Mo2 O3 105.82(6) . . ?
O4 Mo2 O9 101.91(6) . . ?
O4 Mo2 O10 99.51(5) . . ?
O4 Mo2 O11 90.41(5) . 2_656 ?
O4 Mo2 O13 162.21(6) . . ?
O9 Mo2 O10 148.29(5) . . ?
O9 Mo2 O11 84.36(5) . 2_656 ?
O9 Mo2 O13 79.03(4) . . ?
O10 Mo2 O11 72.33(5) . 2_656 ?
O10 Mo2 O13 73.54(4) . . ?
O11 Mo2 O13 71.93(4) 2_656 . ?
O5 Mo3 Mo4 89.22(4) . . ?
O5 Mo3 O6 105.69(6) . . ?
O5 Mo3 O10 101.38(5) . . ?
O5 Mo3 O11 101.28(5) . . ?
O5 Mo3 O13 172.25(5) . 2_656 ?
O5 Mo3 O13 97.52(5) . . ?
O6 Mo3 Mo4 133.23(4) . . ?
O6 Mo3 O10 97.60(5) . . ?
O6 Mo3 O11 96.74(5) . . ?
O6 Mo3 O13 156.77(5) . . ?
O6 Mo3 O13 82.05(5) . 2_656 ?
O10 Mo3 Mo4 123.05(3) . . ?
O10 Mo3 O11 148.71(5) . . ?
O10 Mo3 O13 78.17(4) . . ?
O10 Mo3 O13 77.54(4) . 2_656 ?
O11 Mo3 Mo4 36.50(4) . . ?
O11 Mo3 O13 77.72(4) . . ?
O11 Mo3 O13 77.09(4) . 2_656 ?
O13 Mo3 Mo4 44.89(3) . . ?
O13 Mo3 Mo4 85.07(2) 2_656 . ?
O13 Mo3 O13 74.73(5) . 2_656 ?
O7 Mo4 Mo3 83.94(4) . . ?
O7 Mo4 O8 105.66(6) . . ?
O7 Mo4 O10 163.14(5) . 2_656 ?
O7 Mo4 O11 96.61(6) . . ?
O7 Mo4 O12 101.11(6) . . ?
O7 Mo4 O13 93.05(5) . . ?
O8 Mo4 Mo3 134.30(5) . . ?
O8 Mo4 O10 88.62(5) . 2_656 ?
O8 Mo4 O11 99.20(6) . . ?
O8 Mo4 O12 100.59(6) . . ?
O8 Mo4 O13 160.88(5) . . ?
O10 Mo4 Mo3 79.59(3) 2_656 . ?
O11 Mo4 Mo3 35.17(3) . . ?
O11 Mo4 O10 71.80(4) . 2_656 ?
O11 Mo4 O13 74.24(4) . . ?
O12 Mo4 Mo3 121.68(3) . . ?
O12 Mo4 O10 84.62(5) . 2_656 ?
O12 Mo4 O11 148.67(4) . . ?
O12 Mo4 O13 79.18(4) . . ?
O13 Mo4 Mo3 42.52(3) . . ?
O13 Mo4 O10 72.29(4) . 2_656 ?
Mo1 O1 Ag1 129.63(7) . . ?
Mo2 O3 Ag1 129.31(6) . . ?
Mo2 O4 Ag2 144.63(8) . 2_656 ?
Mo3 O6 Mo1 117.88(6) . 2_656 ?
Mo4 O8 Ag2 152.03(7) . . ?
Mo2 O9 Mo1 117.49(6) . . ?
Mo2 O10 Mo4 103.45(5) . 2_656 ?
Mo3 O10 Mo2 109.59(5) . . ?
Mo3 O10 Mo4 109.44(5) . 2_656 ?
Mo3 O11 Mo2 110.69(5) . 2_656 ?
Mo3 O11 Mo4 108.33(6) . . ?
Mo4 O11 Mo2 104.49(5) . 2_656 ?
Mo4 O12 Mo1 117.02(6) . . ?
Mo2 O13 Mo1 85.13(4) . . ?
Mo2 O13 Mo3 97.01(4) . 2_656 ?
Mo3 O13 Mo1 163.73(6) . . ?
Mo3 O13 Mo1 90.99(4) 2_656 . ?
Mo3 O13 Mo2 92.22(4) . . ?
Mo3 O13 Mo3 105.27(5) . 2_656 ?
Mo3 O13 Mo4 92.59(4) . . ?
Mo4 O13 Mo1 85.68(3) . . ?
Mo4 O13 Mo2 162.94(6) . . ?
Mo4 O13 Mo3 97.50(4) . 2_656 ?
C111 P1 Ag1 112.46(6) . . ?
C111 P1 C121 103.38(9) . . ?
C111 P1 C131 104.34(8) . . ?
C121 P1 Ag1 115.12(6) . . ?
C131 P1 Ag1 113.87(6) . . ?
C131 P1 C121 106.58(8) . . ?
C211 P2 Ag2 108.82(6) . . ?
C211 P2 C221 104.94(9) . . ?
C211 P2 C231 105.15(8) . . ?
C221 P2 Ag2 119.32(6) . . ?
C221 P2 C231 103.35(9) . . ?
C231 P2 Ag2 114.04(6) . . ?
C311 P3 Ag2 121.22(6) . . ?
C311 P3 C321 104.56(9) . . ?
C311 P3 C331 106.36(9) . . ?
C321 P3 Ag2 106.80(6) . . ?
C331 P3 Ag2 111.68(7) . . ?
C331 P3 C321 104.87(9) . . ?
C112 C111 P1 117.17(15) . . ?
C116 C111 P1 123.86(14) . . ?
C116 C111 C112 118.97(19) . . ?
C111 C112 H112 119.8 . . ?
C111 C112 C113 120.5(2) . . ?
C113 C112 H112 119.8 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 C112 120.1(2) . . ?
C114 C113 H113 120.0 . . ?
C113 C114 H114 120.4 . . ?
C115 C114 C113 119.1(2) . . ?
C115 C114 H114 120.4 . . ?
C114 C115 H115 119.7 . . ?
C116 C115 C114 120.7(2) . . ?
C116 C115 H115 119.7 . . ?
C111 C116 C115 120.61(17) . . ?
C111 C116 H116 119.7 . . ?
C115 C116 H116 119.7 . . ?
C122 C121 P1 122.98(17) . . ?
C126 C121 P1 118.23(15) . . ?
C126 C121 C122 118.76(19) . . ?
C121 C122 H122 119.8 . . ?
C123 C122 C121 120.4(2) . . ?
C123 C122 H122 119.8 . . ?
C122 C123 H123 119.5 . . ?
C122 C123 C124 121.0(3) . . ?
C124 C123 H123 119.5 . . ?
C123 C124 H124 120.5 . . ?
C125 C124 C123 119.1(2) . . ?
C125 C124 H124 120.5 . . ?
C124 C125 H125 119.5 . . ?
C124 C125 C126 121.0(2) . . ?
C126 C125 H125 119.5 . . ?
C121 C126 H126 120.1 . . ?
C125 C126 C121 119.8(2) . . ?
C125 C126 H126 120.1 . . ?
C132 C131 P1 123.28(14) . . ?
C132 C131 C136 119.46(16) . . ?
C136 C131 P1 117.19(14) . . ?
C131 C132 H132 119.8 . . ?
C133 C132 C131 120.4(2) . . ?
C133 C132 H132 119.8 . . ?
C132 C133 H133 120.0 . . ?
C132 C133 C134 119.9(2) . . ?
C134 C133 H133 120.0 . . ?
C133 C134 H134 119.9 . . ?
C133 C134 C135 120.3(2) . . ?
C135 C134 H134 119.9 . . ?
C134 C135 H135 120.1 . . ?
C136 C135 C134 119.9(2) . . ?
C136 C135 H135 120.1 . . ?
C131 C136 H136 119.9 . . ?
C135 C136 C131 120.10(19) . . ?
C135 C136 H136 119.9 . . ?
C212 C211 P2 123.79(15) . . ?
C212 C211 C216 119.10(19) . . ?
C216 C211 P2 117.05(14) . . ?
C211 C212 H212 119.7 . . ?
C213 C212 C211 120.61(19) . . ?
C213 C212 H212 119.7 . . ?
C212 C213 H213 119.9 . . ?
C214 C213 C212 120.18(19) . . ?
C214 C213 H213 119.9 . . ?
C213 C214 H214 119.8 . . ?
C215 C214 C213 120.4(2) . . ?
C215 C214 H214 119.8 . . ?
C214 C215 H215 120.1 . . ?
C214 C215 C216 119.9(2) . . ?
C216 C215 H215 120.1 . . ?
C211 C216 C215 119.79(18) . . ?
C211 C216 H216 120.1 . . ?
C215 C216 H216 120.1 . . ?
C222 C221 P2 117.61(14) . . ?
C226 C221 P2 122.75(15) . . ?
C226 C221 C222 119.60(18) . . ?
C221 C222 H222 120.2 . . ?
C223 C222 C221 119.56(19) . . ?
C223 C222 H222 120.2 . . ?
C222 C223 H223 119.7 . . ?
C224 C223 C222 120.5(2) . . ?
C224 C223 H223 119.7 . . ?
C223 C224 H224 120.1 . . ?
C223 C224 C225 119.7(2) . . ?
C225 C224 H224 120.1 . . ?
C224 C225 H225 120.0 . . ?
C226 C225 C224 119.9(2) . . ?
C226 C225 H225 120.0 . . ?
C221 C226 H226 119.7 . . ?
C225 C226 C221 120.6(2) . . ?
C225 C226 H226 119.7 . . ?
C232 C231 P2 122.31(14) . . ?
C232 C231 C236 118.78(18) . . ?
C236 C231 P2 118.87(15) . . ?
C231 C232 H232 120.0 . . ?
C233 C232 C231 120.0(2) . . ?
C233 C232 H232 120.0 . . ?
C232 C233 H233 119.9 . . ?
C234 C233 C232 120.2(2) . . ?
C234 C233 H233 119.9 . . ?
C233 C234 H234 119.8 . . ?
C235 C234 C233 120.5(2) . . ?
C235 C234 H234 119.8 . . ?
C234 C235 H235 119.9 . . ?
C234 C235 C236 120.1(2) . . ?
C236 C235 H235 119.9 . . ?
C231 C236 H236 119.8 . . ?
C235 C236 C231 120.3(2) . . ?
C235 C236 H236 119.8 . . ?
C312 C311 P3 118.03(15) . . ?
C316 C311 P3 122.86(13) . . ?
C316 C311 C312 119.08(18) . . ?
C311 C312 H312 119.9 . . ?
C311 C312 C313 120.2(2) . . ?
C313 C312 H312 119.9 . . ?
C312 C313 H313 120.2 . . ?
C314 C313 C312 119.6(2) . . ?
C314 C313 H313 120.2 . . ?
C313 C314 H314 119.7 . . ?
C315 C314 C313 120.6(2) . . ?
C315 C314 H314 119.7 . . ?
C314 C315 H315 119.9 . . ?
C314 C315 C316 120.2(2) . . ?
C316 C315 H315 119.9 . . ?
C311 C316 C315 120.27(17) . . ?
C311 C316 H316 119.9 . . ?
C315 C316 H316 119.9 . . ?
C322 C321 P3 123.36(17) . . ?
C326 C321 P3 117.50(13) . . ?
C326 C321 C322 118.86(18) . . ?
C321 C322 H322 120.0 . . ?
C323 C322 C321 119.9(2) . . ?
C323 C322 H322 120.0 . . ?
C322 C323 H323 119.6 . . ?
C324 C323 C322 120.9(2) . . ?
C324 C323 H323 119.6 . . ?
C323 C324 H324 120.1 . . ?
C323 C324 C325 119.7(2) . . ?
C325 C324 H324 120.1 . . ?
C324 C325 H325 119.9 . . ?
C324 C325 C326 120.3(2) . . ?
C326 C325 H325 119.9 . . ?
C321 C326 C325 120.3(2) . . ?
C321 C326 H326 119.9 . . ?
C325 C326 H326 119.9 . . ?
C332 C331 P3 118.09(17) . . ?
C332 C331 C336 118.9(2) . . ?
C336 C331 P3 123.02(16) . . ?
C331 C332 H332 119.4 . . ?
C333 C332 C331 121.2(2) . . ?
C333 C332 H332 119.4 . . ?
C332 C333 H333 120.1 . . ?
C334 C333 C332 119.8(2) . . ?
C334 C333 H333 120.1 . . ?
C333 C334 H334 119.9 . . ?
C333 C334 C335 120.2(2) . . ?
C335 C334 H334 119.9 . . ?
C334 C335 H335 120.1 . . ?
C334 C335 C336 119.9(3) . . ?
C336 C335 H335 120.1 . . ?
C331 C336 H336 120.0 . . ?
C335 C336 C331 120.0(2) . . ?
C335 C336 H336 120.0 . . ?
C1S N1S C2S 129.2(4) . . ?
C1S N1S C3S 114.3(3) . . ?
C2S N1S C3S 116.5(4) . . ?
O1S C1S N1S 109.0(3) . . ?
O1S C1S H1S 125.5 . . ?
N1S C1S H1S 125.5 . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C4S N2S C5S 125.0(4) . . ?
C4S N2S C6S 116.8(3) . . ?
C5S N2S C6S 118.0(4) . . ?
O2S C4S N2S 115.1(4) . . ?
O2S C4S H4S 122.5 . . ?
N2S C4S H4S 122.5 . . ?
N2S C5S H5SA 109.5 . . ?
N2S C5S H5SB 109.5 . . ?
N2S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
N2S C6S H6SA 109.5 . . ?
N2S C6S H6SB 109.5 . . ?
N2S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C4S' O2S' O3S' 126.8(6) . 1_544 ?
C4S' N2S' C6S' 115.5(5) . . ?
C5S' N2S' C4S' 139.8(6) . . ?
C5S' N2S' C6S' 104.5(6) . . ?
O2S' C4S' N2S' 107.9(6) . . ?
O2S' C4S' H4S' 126.0 . . ?
N2S' C4S' H4S' 126.0 . . ?
N2S' C5S' H5SD 109.5 . . ?
N2S' C5S' H5SE 109.5 . . ?
N2S' C5S' H5SF 109.5 . . ?
H5SD C5S' H5SE 109.5 . . ?
H5SD C5S' H5SF 109.5 . . ?
H5SE C5S' H5SF 109.5 . . ?
N2S' C6S' H6SD 109.5 . . ?
N2S' C6S' H6SE 109.5 . . ?
N2S' C6S' H6SF 109.5 . . ?
H6SD C6S' H6SE 109.5 . . ?
H6SD C6S' H6SF 109.5 . . ?
H6SE C6S' H6SF 109.5 . . ?
C7S N3S C8S 114.1(3) . . ?
C7S N3S C9S 121.7(3) . . ?
C9S N3S C8S 120.4(3) . . ?
O3S C7S N3S 119.5(4) . . ?
O3S C7S H7S 120.2 . . ?
N3S C7S H7S 120.2 . . ?
N3S C8S H8SA 109.5 . . ?
N3S C8S H8SB 109.5 . . ?
N3S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
N3S C9S H9SA 109.5 . . ?
N3S C9S H9SB 109.5 . . ?
N3S C9S H9SC 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
C7S' O3S' O2S' 112.3(4) . 1_566 ?
C8S' N3S' C7S' 119.3(4) . . ?
C8S' N3S' C9S' 121.4(4) . . ?
C9S' N3S' C7S' 119.2(4) . . ?
O3S' C7S' N3S' 103.5(5) . . ?
O3S' C7S' H7S' 128.2 . . ?
N3S' C7S' H7S' 128.2 . . ?
N3S' C8S' H8SD 109.5 . . ?
N3S' C8S' H8SE 109.5 . . ?
N3S' C8S' H8SF 109.5 . . ?
H8SD C8S' H8SE 109.5 . . ?
H8SD C8S' H8SF 109.5 . . ?
H8SE C8S' H8SF 109.5 . . ?
N3S' C9S' H9SD 109.5 . . ?
N3S' C9S' H9SE 109.5 . . ?
N3S' C9S' H9SF 109.5 . . ?
H9SD C9S' H9SE 109.5 . . ?
H9SD C9S' H9SF 109.5 . . ?
H9SE C9S' H9SF 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 P1 C111 C112 47.00(18) . . . . ?
Ag1 P1 C111 C116 -133.85(16) . . . . ?
Ag1 P1 C121 C122 -144.61(15) . . . . ?
Ag1 P1 C121 C126 33.59(16) . . . . ?
Ag1 P1 C131 C132 -149.48(16) . . . . ?
Ag1 P1 C131 C136 33.55(18) . . . . ?
Ag2 P2 C211 C212 131.41(16) . . . . ?
Ag2 P2 C211 C216 -45.81(17) . . . . ?
Ag2 P2 C221 C222 -46.31(17) . . . . ?
Ag2 P2 C221 C226 136.01(14) . . . . ?
Ag2 P2 C231 C232 142.29(15) . . . . ?
Ag2 P2 C231 C236 -35.45(17) . . . . ?
Ag2 P3 C311 C312 -24.6(2) . . . . ?
Ag2 P3 C311 C316 153.25(16) . . . . ?
Ag2 P3 C321 C322 110.14(16) . . . . ?
Ag2 P3 C321 C326 -63.63(17) . . . . ?
Ag2 P3 C331 C332 -33.03(17) . . . . ?
Ag2 P3 C331 C336 147.38(15) . . . . ?
Mo3 Mo4 O8 Ag2 28.8(2) . . . . ?
Mo3 Mo4 O12 Mo1 20.28(9) . . . . ?
Mo4 Mo3 O6 Mo1 -75.56(7) . . . 2_656 ?
O2 Mo1 O1 Ag1 176.56(7) . . . . ?
O3 Mo2 O4 Ag2 -108.72(13) . . . 2_656 ?
O3 Mo2 O9 Mo1 67.35(8) . . . . ?
O4 Mo2 O3 Ag1 -170.49(8) . . . . ?
O4 Mo2 O9 Mo1 176.34(7) . . . . ?
O5 Mo3 O6 Mo1 -179.72(6) . . . 2_656 ?
O6 Mo1 O1 Ag1 -0.92(19) 2_656 . . . ?
O7 Mo4 O8 Ag2 125.67(16) . . . . ?
O7 Mo4 O12 Mo1 -69.42(7) . . . . ?
O8 Mo4 O12 Mo1 -177.88(7) . . . . ?
O9 Mo1 O1 Ag1 69.74(8) . . . . ?
O9 Mo2 O3 Ag1 -64.58(9) . . . . ?
O9 Mo2 O4 Ag2 145.97(12) . . . 2_656 ?
O10 Mo2 O3 Ag1 88.08(8) . . . . ?
O10 Mo2 O4 Ag2 -10.51(14) . . . 2_656 ?
O10 Mo2 O9 Mo1 -52.17(13) . . . . ?
O10 Mo3 O6 Mo1 76.15(6) . . . 2_656 ?
O10 Mo4 O8 Ag2 -45.23(16) 2_656 . . . ?
O10 Mo4 O12 Mo1 94.54(7) 2_656 . . . ?
O11 Mo2 O3 Ag1 40.8(2) 2_656 . . . ?
O11 Mo2 O4 Ag2 61.64(13) 2_656 . . 2_656 ?
O11 Mo2 O9 Mo1 -94.44(7) 2_656 . . . ?
O11 Mo3 O6 Mo1 -75.96(6) . . . 2_656 ?
O11 Mo4 O8 Ag2 26.09(17) . . . . ?
O11 Mo4 O12 Mo1 53.82(13) . . . . ?
O12 Mo1 O1 Ag1 -75.99(8) . . . . ?
O12 Mo4 O8 Ag2 -129.49(16) . . . . ?
O13 Mo1 O1 Ag1 -3.19(7) . . . . ?
O13 Mo2 O3 Ag1 14.49(8) . . . . ?
O13 Mo2 O4 Ag2 54.8(3) . . . 2_656 ?
O13 Mo2 O9 Mo1 -21.80(6) . . . . ?
O13 Mo3 O6 Mo1 -0.06(5) 2_656 . . 2_656 ?
O13 Mo3 O6 Mo1 -1.50(15) . . . 2_656 ?
O13 Mo4 O8 Ag2 -42.0(3) . . . . ?
O13 Mo4 O12 Mo1 21.59(6) . . . . ?
P1 C111 C112 C113 177.7(2) . . . . ?
P1 C111 C116 C115 -178.90(17) . . . . ?
P1 C121 C122 C123 178.51(19) . . . . ?
P1 C121 C126 C125 -178.12(15) . . . . ?
P1 C131 C132 C133 -175.22(19) . . . . ?
P1 C131 C136 C135 175.44(18) . . . . ?
P2 C211 C212 C213 -176.52(17) . . . . ?
P2 C211 C216 C215 177.8(2) . . . . ?
P2 C221 C222 C223 -176.17(16) . . . . ?
P2 C221 C226 C225 176.73(16) . . . . ?
P2 C231 C232 C233 -179.17(16) . . . . ?
P2 C231 C236 C235 179.08(16) . . . . ?
P3 C311 C312 C313 179.6(2) . . . . ?
P3 C311 C316 C315 -179.44(19) . . . . ?
P3 C321 C322 C323 -173.09(17) . . . . ?
P3 C321 C326 C325 174.18(18) . . . . ?
P3 C331 C332 C333 -179.21(17) . . . . ?
P3 C331 C336 C335 -179.36(17) . . . . ?
C111 P1 C121 C122 -21.57(18) . . . . ?
C111 P1 C121 C126 156.62(14) . . . . ?
C111 P1 C131 C132 87.55(19) . . . . ?
C111 P1 C131 C136 -89.42(17) . . . . ?
C111 C112 C113 C114 2.3(4) . . . . ?
C112 C111 C116 C115 0.2(3) . . . . ?
C112 C113 C114 C115 -1.9(4) . . . . ?
C113 C114 C115 C116 0.6(4) . . . . ?
C114 C115 C116 C111 0.2(4) . . . . ?
C116 C111 C112 C113 -1.5(3) . . . . ?
C121 P1 C111 C112 -77.78(18) . . . . ?
C121 P1 C111 C116 101.36(18) . . . . ?
C121 P1 C131 C132 -21.4(2) . . . . ?
C121 P1 C131 C136 161.59(16) . . . . ?
C121 C122 C123 C124 -0.9(4) . . . . ?
C122 C121 C126 C125 0.2(3) . . . . ?
C122 C123 C124 C125 1.0(4) . . . . ?
C123 C124 C125 C126 -0.5(3) . . . . ?
C124 C125 C126 C121 -0.1(3) . . . . ?
C126 C121 C122 C123 0.3(3) . . . . ?
C131 P1 C111 C112 170.90(17) . . . . ?
C131 P1 C111 C116 -9.96(19) . . . . ?
C131 P1 C121 C122 88.09(18) . . . . ?
C131 P1 C121 C126 -93.72(15) . . . . ?
C131 C132 C133 C134 -0.8(4) . . . . ?
C132 C131 C136 C135 -1.7(3) . . . . ?
C132 C133 C134 C135 -0.1(4) . . . . ?
C133 C134 C135 C136 0.2(4) . . . . ?
C134 C135 C136 C131 0.7(4) . . . . ?
C136 C131 C132 C133 1.7(3) . . . . ?
C211 P2 C221 C222 -168.51(15) . . . . ?
C211 P2 C221 C226 13.81(18) . . . . ?
C211 P2 C231 C232 -98.58(17) . . . . ?
C211 P2 C231 C236 83.68(16) . . . . ?
C211 C212 C213 C214 -0.9(3) . . . . ?
C212 C211 C216 C215 0.5(3) . . . . ?
C212 C213 C214 C215 0.0(4) . . . . ?
C213 C214 C215 C216 1.1(4) . . . . ?
C214 C215 C216 C211 -1.3(4) . . . . ?
C216 C211 C212 C213 0.6(3) . . . . ?
C221 P2 C211 C212 -99.80(17) . . . . ?
C221 P2 C211 C216 82.98(18) . . . . ?
C221 P2 C231 C232 11.22(18) . . . . ?
C221 P2 C231 C236 -166.52(15) . . . . ?
C221 C222 C223 C224 -1.4(3) . . . . ?
C222 C221 C226 C225 -0.9(3) . . . . ?
C222 C223 C224 C225 0.5(3) . . . . ?
C223 C224 C225 C226 0.2(3) . . . . ?
C224 C225 C226 C221 0.0(3) . . . . ?
C226 C221 C222 C223 1.6(3) . . . . ?
C231 P2 C211 C212 8.85(19) . . . . ?
C231 P2 C211 C216 -168.37(17) . . . . ?
C231 P2 C221 C222 81.53(16) . . . . ?
C231 P2 C221 C226 -96.15(17) . . . . ?
C231 C232 C233 C234 0.9(3) . . . . ?
C232 C231 C236 C235 1.3(3) . . . . ?
C232 C233 C234 C235 -0.3(3) . . . . ?
C233 C234 C235 C236 0.1(3) . . . . ?
C234 C235 C236 C231 -0.6(3) . . . . ?
C236 C231 C232 C233 -1.4(3) . . . . ?
C311 P3 C321 C322 -120.22(17) . . . . ?
C311 P3 C321 C326 66.00(18) . . . . ?
C311 P3 C331 C332 -167.30(15) . . . . ?
C311 P3 C331 C336 13.11(18) . . . . ?
C311 C312 C313 C314 -1.8(4) . . . . ?
C312 C311 C316 C315 -1.6(3) . . . . ?
C312 C313 C314 C315 1.9(4) . . . . ?
C313 C314 C315 C316 -1.9(4) . . . . ?
C314 C315 C316 C311 1.7(4) . . . . ?
C316 C311 C312 C313 1.6(4) . . . . ?
C321 P3 C311 C312 -145.08(18) . . . . ?
C321 P3 C311 C316 32.8(2) . . . . ?
C321 P3 C331 C332 82.27(17) . . . . ?
C321 P3 C331 C336 -97.32(17) . . . . ?
C321 C322 C323 C324 -0.5(3) . . . . ?
C322 C321 C326 C325 0.1(3) . . . . ?
C322 C323 C324 C325 -0.3(4) . . . . ?
C323 C324 C325 C326 1.0(4) . . . . ?
C324 C325 C326 C321 -0.9(4) . . . . ?
C326 C321 C322 C323 0.6(3) . . . . ?
C331 P3 C311 C312 104.27(19) . . . . ?
C331 P3 C311 C316 -77.8(2) . . . . ?
C331 P3 C321 C322 -8.51(19) . . . . ?
C331 P3 C321 C326 177.72(16) . . . . ?
C331 C332 C333 C334 -0.8(3) . . . . ?
C332 C331 C336 C335 1.0(3) . . . . ?
C332 C333 C334 C335 -0.2(4) . . . . ?
C333 C334 C335 C336 1.7(4) . . . . ?
C334 C335 C336 C331 -2.1(3) . . . . ?
C336 C331 C332 C333 0.4(3) . . . . ?
C2S N1S C1S O1S -7.9(7) . . . . ?
C3S N1S C1S O1S 171.9(4) . . . . ?
C5S N2S C4S O2S -1.6(7) . . . . ?
C6S N2S C4S O2S -176.6(4) . . . . ?
O2S' O3S' C7S' N3S' -98.7(5) 1_566 . . . ?
C5S' N2S' C4S' O2S' 1.9(11) . . . . ?
C6S' N2S' C4S' O2S' 175.6(7) . . . . ?
C8S N3S C7S O3S 174.1(5) . . . . ?
C9S N3S C7S O3S -27.7(8) . . . . ?
O3S' O2S' C4S' N2S' 171.1(5) 1_544 . . . ?
C8S' N3S' C7S' O3S' 180.0(5) . . . . ?
C9S' N3S' C7S' O3S' -4.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b
_database_code_depnum_ccdc_archive 'CCDC 2355795'
loop_
_audit_author_name
_audit_author_address
'Longsheng Wang'
;HuBei University of Technology
China
;
_audit_update_record             
;
2024-07-01 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_audit_creation_date             2024-06-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C104.394 H94.789 Cl0.789 Cu4 Mo8 N2 O26 P8, 2(C2 H3 N), 1.606(C H2 Cl2)'
_chemical_formula_sum            'C110 H104 Cl4 Cu4 Mo8 N4 O26 P8'
_chemical_formula_weight         3309.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.265(3)
_cell_length_b                   21.934(4)
_cell_length_c                   23.266(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.28(3)
_cell_angle_gamma                90
_cell_volume                     6768(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5351
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      25.030
_cell_measurement_theta_min      2.303
_shelx_estimated_absorpt_T_max   0.766
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37944
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.857
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9426
_reflns_number_total             11941
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.610
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         11941
_refine_ls_number_restraints     297
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0789
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0685P)²+113.9714P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.1954
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C1S, C1S'}
{Cl1, Cl1'}
3. Rigid bond restraints
 C51, C52, C53, C54, C55, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C61, C62, C63, C64, C65, C66
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C71, C72, C73, C74, C75, C76
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1S', Cl1', Cl2'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C1S' \\sim Cl1' \\sim Cl2': within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C1S') \\sim Ueq, Uanis(Cl1') \\sim Ueq, Uanis(Cl2') \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O9) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1S) = Uanis(C1S')
Uanis(Cl1) = Uanis(Cl1')
5. Others
 Sof(C1S')=Sof(H1SA)=Sof(H1SB)=Sof(Cl1')=Sof(Cl2')=1-FVAR(1)
 Sof(C1S)=Sof(H1SC)=Sof(H1SD)=Sof(Cl1)=Sof(Cl2)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C1S(H1SC,H1SD), C1S'(H1SA,H1SB)
6.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66),
  C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C82(H82), C83(H83),
 C84(H84), C85(H85), C86(H86)
6.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C3S(H3SA,H3SB,H3SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.08611(6) 0.00771(4) 0.88932(3) 0.0179(2) Uani 1 1 d . . . . .
Mo2 Mo 0.12522(6) -0.02394(4) 1.02313(3) 0.01603(19) Uani 1 1 d . . . . .
Mo3 Mo -0.05016(6) -0.12475(4) 1.01403(3) 0.0182(2) Uani 1 1 d . . . . .
Mo4 Mo -0.09320(7) -0.09281(4) 0.87987(4) 0.0226(2) Uani 1 1 d . . . . .
Cu1 Cu 0.20321(10) 0.07970(6) 0.73680(6) 0.0294(3) Uani 1 1 d . . . . .
Cu2 Cu 0.15939(8) 0.16126(6) 0.84520(5) 0.0215(3) Uani 1 1 d . . . . .
P1 P 0.3670(2) 0.10190(13) 0.75013(12) 0.0267(6) Uani 1 1 d . . . . .
P2 P 0.32384(19) 0.18710(12) 0.85018(11) 0.0223(6) Uani 1 1 d . . . . .
P3 P 0.09087(19) 0.13580(12) 0.68733(11) 0.0232(6) Uani 1 1 d . . . . .
P4 P 0.04608(18) 0.21341(12) 0.79156(11) 0.0195(5) Uani 1 1 d . . . . .
N1 N 0.1828(7) -0.0097(4) 0.7394(4) 0.030(2) Uani 1 1 d . . . . .
O1 O 0.1243(5) 0.0682(3) 0.8466(3) 0.0224(15) Uani 1 1 d . . . . .
O2 O 0.1712(5) -0.0479(3) 0.8782(3) 0.0241(15) Uani 1 1 d . . . . .
O3 O 0.2107(5) -0.0774(3) 1.0050(3) 0.0247(15) Uani 1 1 d . . . . .
O4 O 0.1815(5) 0.0161(3) 1.0802(3) 0.0191(14) Uani 1 1 d . . . . .
O5 O 0.0430(5) -0.1743(3) 0.9970(3) 0.0257(16) Uani 1 1 d . . . . .
O6 O -0.1140(5) -0.1622(3) 1.0673(3) 0.0230(15) Uani 1 1 d . . . . .
O7 O -0.1899(5) -0.1042(3) 0.8318(3) 0.0314(17) Uani 1 1 d . . . . .
O8 O -0.0033(6) -0.1454(3) 0.8633(3) 0.0319(17) Uani 1 1 d . . . . .
O9 O 0.1451(5) 0.0374(3) 0.9645(2) 0.0157(13) Uani 1 1 d . U . . .
O10 O 0.0308(5) -0.0708(3) 1.0675(3) 0.0174(14) Uani 1 1 d . . . . .
O11 O -0.1391(5) -0.1301(3) 0.9504(3) 0.0209(14) Uani 1 1 d . . . . .
O12 O -0.0256(5) -0.0209(3) 0.8483(3) 0.0206(14) Uani 1 1 d . . . . .
O13 O -0.0078(5) 0.0476(3) 1.0402(3) 0.0191(14) Uani 1 1 d . . . . .
C1 C 0.0714(7) 0.2136(4) 0.7148(4) 0.0161(19) Uani 1 1 d . . . . .
H1A H 0.1323 0.2384 0.7078 0.019 Uiso 1 1 calc R U . . .
H1B H 0.0140 0.2326 0.6936 0.019 Uiso 1 1 calc R U . . .
C2 C 0.3920(7) 0.1760(5) 0.7829(4) 0.024(2) Uani 1 1 d . . . . .
H2A H 0.3720 0.2085 0.7554 0.029 Uiso 1 1 calc R U . . .
H2B H 0.4653 0.1800 0.7910 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1836(8) -0.0602(5) 0.7494(4) 0.025(2) Uani 1 1 d . . . . .
C4 C 0.1816(9) -0.1240(5) 0.7622(6) 0.044(3) Uani 1 1 d . . . . .
H4A H 0.1208 -0.1334 0.7837 0.066 Uiso 1 1 calc R U . . .
H4B H 0.2415 -0.1348 0.7854 0.066 Uiso 1 1 calc R U . . .
H4C H 0.1810 -0.1473 0.7263 0.066 Uiso 1 1 calc R U . . .
C11 C 0.4404(8) 0.0472(5) 0.7924(5) 0.034(3) Uani 1 1 d . . . . .
C12 C 0.3898(9) 0.0101(6) 0.8304(5) 0.039(3) Uani 1 1 d . . . . .
H12 H 0.3191 0.0143 0.8344 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4409(11) -0.0322(6) 0.8617(6) 0.053(4) Uani 1 1 d . . . . .
H13 H 0.4055 -0.0580 0.8871 0.064 Uiso 1 1 calc R U . . .
C14 C 0.5435(13) -0.0384(8) 0.8570(6) 0.070(5) Uani 1 1 d . . . . .
H14 H 0.5781 -0.0684 0.8793 0.084 Uiso 1 1 calc R U . . .
C15 C 0.5950(10) -0.0029(8) 0.8217(7) 0.070(5) Uani 1 1 d . . . . .
H15 H 0.6665 -0.0054 0.8209 0.084 Uiso 1 1 calc R U . . .
C16 C 0.5423(9) 0.0387(6) 0.7854(6) 0.046(3) Uani 1 1 d . . . . .
H16 H 0.5769 0.0605 0.7565 0.055 Uiso 1 1 calc R U . . .
C21 C 0.4317(8) 0.1017(6) 0.6819(5) 0.037(3) Uani 1 1 d . . . . .
C22 C 0.4254(11) 0.0499(7) 0.6492(5) 0.050(3) Uani 1 1 d . . . . .
H22 H 0.3869 0.0162 0.6619 0.060 Uiso 1 1 calc R U . . .
C23 C 0.4759(11) 0.0465(8) 0.5965(6) 0.059(4) Uani 1 1 d . . . . .
H23 H 0.4719 0.0105 0.5738 0.070 Uiso 1 1 calc R U . . .
C24 C 0.5303(11) 0.0951(8) 0.5787(6) 0.059(4) Uani 1 1 d . . . . .
H24 H 0.5650 0.0924 0.5435 0.071 Uiso 1 1 calc R U . . .
C25 C 0.5366(11) 0.1473(8) 0.6095(6) 0.058(4) Uani 1 1 d . . . . .
H25 H 0.5723 0.1812 0.5947 0.070 Uiso 1 1 calc R U . . .
C26 C 0.4912(10) 0.1519(6) 0.6627(5) 0.043(3) Uani 1 1 d . . . . .
H26 H 0.4995 0.1874 0.6857 0.052 Uiso 1 1 calc R U . . .
C31 C 0.4001(7) 0.1489(5) 0.9050(4) 0.026(2) Uani 1 1 d . . . . .
C32 C 0.3536(9) 0.1090(5) 0.9420(5) 0.034(3) Uani 1 1 d . . . . .
H32 H 0.2826 0.1036 0.9394 0.041 Uiso 1 1 calc R U . . .
C33 C 0.4089(10) 0.0769(6) 0.9826(5) 0.045(3) Uani 1 1 d . . . . .
H33 H 0.3757 0.0504 1.0084 0.054 Uiso 1 1 calc R U . . .
C34 C 0.5133(10) 0.0831(7) 0.9860(5) 0.053(4) Uani 1 1 d . . . . .
H34 H 0.5516 0.0588 1.0122 0.063 Uiso 1 1 calc R U . . .
C35 C 0.5606(10) 0.1241(8) 0.9517(6) 0.064(4) Uani 1 1 d . . . . .
H35 H 0.6311 0.1308 0.9563 0.077 Uiso 1 1 calc R U . . .
C36 C 0.5043(9) 0.1566(7) 0.9091(5) 0.046(3) Uani 1 1 d . . . . .
H36 H 0.5374 0.1834 0.8835 0.055 Uiso 1 1 calc R U . . .
C41 C 0.3447(7) 0.2695(5) 0.8656(5) 0.030(2) Uani 1 1 d . U . . .
C42 C 0.3007(9) 0.3091(6) 0.8258(6) 0.043(3) Uani 1 1 d . . . . .
H42 H 0.2657 0.2938 0.7928 0.052 Uiso 1 1 calc R U . . .
C43 C 0.3093(10) 0.3736(6) 0.8356(7) 0.055(4) Uani 1 1 d . . . . .
H43 H 0.2796 0.4018 0.8092 0.066 Uiso 1 1 calc R U . . .
C44 C 0.3588(11) 0.3927(7) 0.8816(8) 0.060(4) Uani 1 1 d . . . . .
H44 H 0.3624 0.4353 0.8887 0.072 Uiso 1 1 calc R U . . .
C45 C 0.4048(12) 0.3545(7) 0.9190(6) 0.057(4) Uani 1 1 d . . . . .
H45 H 0.4437 0.3704 0.9503 0.069 Uiso 1 1 calc R U . . .
C46 C 0.3951(9) 0.2909(6) 0.9118(5) 0.042(3) Uani 1 1 d . . . . .
H46 H 0.4240 0.2636 0.9393 0.051 Uiso 1 1 calc R U . . .
C51 C 0.1276(8) 0.1484(5) 0.6123(5) 0.028(2) Uani 1 1 d . U . . .
C52 C 0.1879(12) 0.1043(8) 0.5873(6) 0.070(5) Uani 1 1 d . U . . .
H52 H 0.2121 0.0710 0.6098 0.084 Uiso 1 1 calc R U . . .
C53 C 0.2117(15) 0.1082(9) 0.5330(6) 0.086(6) Uani 1 1 d . U . . .
H53 H 0.2501 0.0766 0.5162 0.104 Uiso 1 1 calc R U . . .
C54 C 0.1817(11) 0.1573(8) 0.5002(6) 0.062(4) Uani 1 1 d . U . . .
H54 H 0.2013 0.1600 0.4613 0.074 Uiso 1 1 calc R U . . .
C55 C 0.1250(10) 0.2013(6) 0.5229(5) 0.045(3) Uani 1 1 d . U . . .
H55 H 0.1038 0.2350 0.5000 0.054 Uiso 1 1 calc R U . . .
C56 C 0.0974(9) 0.1974(5) 0.5800(5) 0.036(3) Uani 1 1 d . U . . .
H56 H 0.0578 0.2287 0.5965 0.043 Uiso 1 1 calc R U . . .
C61 C -0.0360(8) 0.1026(5) 0.6798(5) 0.029(2) Uani 1 1 d . U . . .
C62 C -0.0992(10) 0.1107(7) 0.6341(6) 0.057(4) Uani 1 1 d . U . . .
H62 H -0.0782 0.1339 0.6020 0.068 Uiso 1 1 calc R U . . .
C63 C -0.1932(12) 0.0854(9) 0.6339(7) 0.076(5) Uani 1 1 d . U . . .
H63 H -0.2366 0.0911 0.6013 0.091 Uiso 1 1 calc R U . . .
C64 C -0.2265(11) 0.0524(8) 0.6788(7) 0.069(4) Uani 1 1 d . U . . .
H64 H -0.2921 0.0351 0.6780 0.082 Uiso 1 1 calc R U . . .
C65 C -0.1636(11) 0.0448(6) 0.7252(7) 0.056(3) Uani 1 1 d . U . . .
H65 H -0.1866 0.0232 0.7578 0.067 Uiso 1 1 calc R U . . .
C66 C -0.0682(9) 0.0675(5) 0.7256(6) 0.038(2) Uani 1 1 d . U . . .
H66 H -0.0236 0.0593 0.7572 0.045 Uiso 1 1 calc R U . . .
C71 C -0.0882(7) 0.1952(4) 0.7943(4) 0.023(2) Uani 1 1 d . U . . .
C72 C -0.1575(8) 0.2171(5) 0.7547(5) 0.028(2) Uani 1 1 d . U . . .
H72 H -0.1352 0.2423 0.7243 0.034 Uiso 1 1 calc R U . . .
C73 C -0.2575(8) 0.2036(5) 0.7580(6) 0.041(3) Uani 1 1 d . U . . .
H73 H -0.3045 0.2191 0.7302 0.049 Uiso 1 1 calc R U . . .
C74 C -0.2900(8) 0.1667(7) 0.8026(6) 0.047(3) Uani 1 1 d . U . . .
H74 H -0.3594 0.1568 0.8055 0.057 Uiso 1 1 calc R U . . .
C75 C -0.2208(9) 0.1444(7) 0.8429(6) 0.052(3) Uani 1 1 d . U . . .
H75 H -0.2426 0.1186 0.8730 0.062 Uiso 1 1 calc R U . . .
C76 C -0.1207(8) 0.1595(6) 0.8393(5) 0.041(3) Uani 1 1 d . U . . .
H76 H -0.0737 0.1454 0.8677 0.049 Uiso 1 1 calc R U . . .
C81 C 0.0430(7) 0.2935(4) 0.8124(4) 0.023(2) Uani 1 1 d . . . . .
C82 C 0.0617(9) 0.3406(5) 0.7733(5) 0.037(3) Uani 1 1 d . . . . .
H82 H 0.0785 0.3315 0.7348 0.044 Uiso 1 1 calc R U . . .
C83 C 0.0553(10) 0.4013(5) 0.7919(5) 0.038(3) Uani 1 1 d . . . . .
H83 H 0.0689 0.4334 0.7657 0.046 Uiso 1 1 calc R U . . .
C84 C 0.0301(10) 0.4152(6) 0.8464(5) 0.044(3) Uani 1 1 d . . . . .
H84 H 0.0239 0.4565 0.8579 0.053 Uiso 1 1 calc R U . . .
C85 C 0.0137(11) 0.3692(6) 0.8847(5) 0.048(3) Uani 1 1 d . . . . .
H85 H -0.0019 0.3787 0.9234 0.058 Uiso 1 1 calc R U . . .
C86 C 0.0198(9) 0.3087(5) 0.8674(5) 0.036(3) Uani 1 1 d . . . . .
H86 H 0.0075 0.2773 0.8945 0.043 Uiso 1 1 calc R U . . .
N1S N 0.3037(9) 0.2625(6) 0.6738(5) 0.056(3) Uani 1 1 d . . . . .
C2S C 0.3258(10) 0.2733(6) 0.6282(7) 0.053(4) Uani 1 1 d . . . . .
C3S C 0.3518(11) 0.2866(8) 0.5714(6) 0.068(4) Uani 1 1 d . . . . .
H3SA H 0.3272 0.2540 0.5459 0.101 Uiso 1 1 calc R U . . .
H3SB H 0.4252 0.2897 0.5690 0.101 Uiso 1 1 calc R U . . .
H3SC H 0.3209 0.3254 0.5597 0.101 Uiso 1 1 calc R U . . .
C1S C 0.2280(11) -0.1870(7) 0.9199(7) 0.058(3) Uani 0.803(9) 1 d . . P A 1
H1SC H 0.2304 -0.1819 0.9622 0.069 Uiso 0.803(9) 1 calc R U P A 1
H1SD H 0.1826 -0.1555 0.9031 0.069 Uiso 0.803(9) 1 calc R U P A 1
Cl1 Cl 0.1852(4) -0.2596(2) 0.9016(2) 0.0951(16) Uani 0.803(9) 1 d . . P A 1
Cl2 Cl 0.3504(5) -0.1804(3) 0.8916(4) 0.104(3) Uani 0.803(9) 1 d . . P A 1
C1S' C 0.2280(11) -0.1870(7) 0.9199(7) 0.058(3) Uani 0.197(9) 1 d . U P A 2
H1SA H 0.2782 -0.1741 0.8916 0.069 Uiso 0.197(9) 1 calc R U P A 2
H1SB H 0.2627 -0.1891 0.9580 0.069 Uiso 0.197(9) 1 calc R U P A 2
Cl1' Cl 0.1852(4) -0.2596(2) 0.9016(2) 0.0951(16) Uani 0.197(9) 1 d . U P A 2
Cl2' Cl 0.1234(14) -0.1256(8) 0.9230(8) 0.055(4) Uani 0.197(9) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.739(6) . ?
Mo1 O2 1.686(7) . ?
Mo1 O9 2.009(6) . ?
Mo1 O10 2.323(6) 3_557 ?
Mo1 O12 1.854(6) . ?
Mo1 O13 2.306(6) 3_557 ?
Mo2 Mo3 3.2132(12) . ?
Mo2 O3 1.692(7) . ?
Mo2 O4 1.745(6) . ?
Mo2 O9 1.939(6) . ?
Mo2 O10 1.937(6) . ?
Mo2 O13 2.401(6) . ?
Mo2 O13 2.183(6) 3_557 ?
Mo3 O5 1.698(7) . ?
Mo3 O6 1.724(7) . ?
Mo3 O9 2.352(6) 3_557 ?
Mo3 O10 2.010(6) . ?
Mo3 O11 1.875(6) . ?
Mo3 O13 2.256(6) 3_557 ?
Mo4 O4 2.262(6) 3_557 ?
Mo4 O7 1.701(7) . ?
Mo4 O8 1.709(8) . ?
Mo4 O11 1.945(6) . ?
Mo4 O12 1.966(6) . ?
Mo4 O13 2.474(6) 3_557 ?
Cu1 P1 2.241(3) . ?
Cu1 P3 2.232(3) . ?
Cu1 N1 1.980(10) . ?
Cu2 P2 2.254(3) . ?
Cu2 P4 2.245(3) . ?
Cu2 O1 2.094(6) . ?
Cu2 O6 2.137(7) 3_557 ?
P1 C2 1.823(11) . ?
P1 C11 1.819(11) . ?
P1 C21 1.822(11) . ?
P2 C2 1.840(10) . ?
P2 C31 1.815(10) . ?
P2 C41 1.862(11) . ?
P3 C1 1.842(9) . ?
P3 C51 1.845(11) . ?
P3 C61 1.839(11) . ?
P4 C1 1.826(9) . ?
P4 C71 1.828(10) . ?
P4 C81 1.822(10) . ?
N1 C3 1.132(13) . ?
O2 Cl2' 2.102(19) . ?
O4 Mo4 2.262(6) 3_557 ?
O6 Cu2 2.137(7) 3_557 ?
O9 Mo3 2.352(6) 3_557 ?
O10 Mo1 2.323(6) 3_557 ?
O13 Mo1 2.306(6) 3_557 ?
O13 Mo2 2.183(6) 3_557 ?
O13 Mo3 2.256(6) 3_557 ?
O13 Mo4 2.474(6) 3_557 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.430(15) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C11 C12 1.386(16) . ?
C11 C16 1.378(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.352(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.37(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.33(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.418(17) . ?
C16 H16 0.9500 . ?
C21 C22 1.369(18) . ?
C21 C26 1.432(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.412(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.36(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.35(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(18) . ?
C26 H26 0.9500 . ?
C31 C32 1.383(15) . ?
C31 C36 1.394(15) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(16) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(19) . ?
C34 H34 0.9500 . ?
C34 C35 1.36(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.420(17) . ?
C36 H36 0.9500 . ?
C41 C42 1.388(17) . ?
C41 C46 1.338(16) . ?
C42 H42 0.9500 . ?
C42 C43 1.437(17) . ?
C43 H43 0.9500 . ?
C43 C44 1.31(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.35(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.411(18) . ?
C46 H46 0.9500 . ?
C51 C52 1.391(16) . ?
C51 C56 1.366(15) . ?
C52 H52 0.9500 . ?
C52 C53 1.31(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.37(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.339(18) . ?
C55 H55 0.9500 . ?
C55 C56 1.389(16) . ?
C56 H56 0.9500 . ?
C61 C62 1.350(17) . ?
C61 C66 1.391(16) . ?
C62 H62 0.9500 . ?
C62 C63 1.365(19) . ?
C63 H63 0.9500 . ?
C63 C64 1.35(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.36(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.359(18) . ?
C66 H66 0.9500 . ?
C71 C72 1.373(14) . ?
C71 C76 1.384(14) . ?
C72 H72 0.9500 . ?
C72 C73 1.364(15) . ?
C73 H73 0.9500 . ?
C73 C74 1.393(17) . ?
C74 H74 0.9500 . ?
C74 C75 1.386(17) . ?
C75 H75 0.9500 . ?
C75 C76 1.372(16) . ?
C76 H76 0.9500 . ?
C81 C82 1.401(15) . ?
C81 C86 1.366(15) . ?
C82 H82 0.9500 . ?
C82 C83 1.405(16) . ?
C83 H83 0.9500 . ?
C83 C84 1.352(17) . ?
C84 H84 0.9500 . ?
C84 C85 1.366(18) . ?
C85 H85 0.9500 . ?
C85 C86 1.390(17) . ?
C86 H86 0.9500 . ?
N1S C2S 1.131(17) . ?
C2S C3S 1.40(2) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C1S H1SC 0.9900 . ?
C1S H1SD 0.9900 . ?
C1S Cl1 1.740(16) . ?
C1S Cl2 1.772(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O9 97.9(3) . . ?
O1 Mo1 O10 89.9(3) . 3_557 ?
O1 Mo1 O12 101.8(3) . . ?
O1 Mo1 O13 161.6(3) . 3_557 ?
O2 Mo1 O1 105.0(3) . . ?
O2 Mo1 O9 96.9(3) . . ?
O2 Mo1 O10 162.4(3) . 3_557 ?
O2 Mo1 O12 101.9(3) . . ?
O2 Mo1 O13 92.4(3) . 3_557 ?
O9 Mo1 O10 71.4(2) . 3_557 ?
O9 Mo1 O13 74.0(2) . 3_557 ?
O12 Mo1 O9 148.1(3) . . ?
O12 Mo1 O10 83.7(3) . 3_557 ?
O12 Mo1 O13 79.6(2) . 3_557 ?
O13 Mo1 O10 72.0(2) 3_557 3_557 ?
O3 Mo2 Mo3 89.7(2) . . ?
O3 Mo2 O4 105.1(3) . . ?
O3 Mo2 O9 101.8(3) . . ?
O3 Mo2 O10 102.1(3) . . ?
O3 Mo2 O13 98.0(3) . 3_557 ?
O3 Mo2 O13 173.6(3) . . ?
O4 Mo2 Mo3 133.9(2) . . ?
O4 Mo2 O9 97.1(3) . . ?
O4 Mo2 O10 97.6(3) . . ?
O4 Mo2 O13 81.3(3) . . ?
O4 Mo2 O13 156.9(3) . 3_557 ?
O9 Mo2 Mo3 122.76(18) . . ?
O9 Mo2 O13 78.3(2) . 3_557 ?
O9 Mo2 O13 77.0(2) . . ?
O10 Mo2 Mo3 36.27(18) . . ?
O10 Mo2 O9 147.5(3) . . ?
O10 Mo2 O13 76.9(2) . 3_557 ?
O10 Mo2 O13 76.8(2) . . ?
O13 Mo2 Mo3 44.52(17) 3_557 . ?
O13 Mo2 Mo3 85.83(15) . . ?
O13 Mo2 O13 75.6(2) 3_557 . ?
O5 Mo3 Mo2 85.7(2) . . ?
O5 Mo3 O6 103.6(3) . . ?
O5 Mo3 O9 165.0(3) . 3_557 ?
O5 Mo3 O10 98.0(3) . . ?
O5 Mo3 O11 103.0(3) . . ?
O5 Mo3 O13 95.2(3) . 3_557 ?
O6 Mo3 Mo2 130.3(2) . . ?
O6 Mo3 O9 87.8(3) . 3_557 ?
O6 Mo3 O10 95.7(3) . . ?
O6 Mo3 O11 103.1(3) . . ?
O6 Mo3 O13 159.7(3) . 3_557 ?
O9 Mo3 Mo2 79.39(15) 3_557 . ?
O10 Mo3 Mo2 34.75(18) . . ?
O10 Mo3 O9 70.7(2) . 3_557 ?
O10 Mo3 O13 73.8(2) . 3_557 ?
O11 Mo3 Mo2 122.5(2) . . ?
O11 Mo3 O9 83.6(2) . 3_557 ?
O11 Mo3 O10 147.5(3) . . ?
O11 Mo3 O13 79.8(3) . 3_557 ?
O13 Mo3 Mo2 42.73(16) 3_557 . ?
O13 Mo3 O9 72.5(2) 3_557 3_557 ?
O4 Mo4 O13 70.7(2) 3_557 3_557 ?
O7 Mo4 O4 89.4(3) . 3_557 ?
O7 Mo4 O8 105.8(4) . . ?
O7 Mo4 O11 104.3(3) . . ?
O7 Mo4 O12 102.5(3) . . ?
O7 Mo4 O13 160.1(3) . 3_557 ?
O8 Mo4 O4 164.8(3) . 3_557 ?
O8 Mo4 O11 98.0(3) . . ?
O8 Mo4 O12 97.5(3) . . ?
O8 Mo4 O13 94.0(3) . 3_557 ?
O11 Mo4 O4 77.9(3) . 3_557 ?
O11 Mo4 O12 143.9(3) . . ?
O11 Mo4 O13 73.1(2) . 3_557 ?
O12 Mo4 O4 78.5(3) . 3_557 ?
O12 Mo4 O13 73.5(2) . 3_557 ?
P3 Cu1 P1 125.84(11) . . ?
N1 Cu1 P1 110.1(3) . . ?
N1 Cu1 P3 118.1(3) . . ?
P4 Cu2 P2 122.38(10) . . ?
O1 Cu2 P2 117.3(2) . . ?
O1 Cu2 P4 111.1(2) . . ?
O1 Cu2 O6 85.8(3) . 3_557 ?
O6 Cu2 P2 104.0(2) 3_557 . ?
O6 Cu2 P4 109.0(2) 3_557 . ?
C2 P1 Cu1 114.7(3) . . ?
C11 P1 Cu1 115.9(4) . . ?
C11 P1 C2 105.7(5) . . ?
C11 P1 C21 102.3(5) . . ?
C21 P1 Cu1 110.6(4) . . ?
C21 P1 C2 106.4(5) . . ?
C2 P2 Cu2 114.6(3) . . ?
C2 P2 C41 102.6(5) . . ?
C31 P2 Cu2 116.3(3) . . ?
C31 P2 C2 105.1(5) . . ?
C31 P2 C41 103.5(5) . . ?
C41 P2 Cu2 113.2(3) . . ?
C1 P3 Cu1 115.4(3) . . ?
C1 P3 C51 103.3(4) . . ?
C51 P3 Cu1 112.5(4) . . ?
C61 P3 Cu1 115.5(4) . . ?
C61 P3 C1 105.4(4) . . ?
C61 P3 C51 103.3(5) . . ?
C1 P4 Cu2 114.2(3) . . ?
C1 P4 C71 103.6(4) . . ?
C71 P4 Cu2 120.7(3) . . ?
C81 P4 Cu2 111.2(3) . . ?
C81 P4 C1 105.3(4) . . ?
C81 P4 C71 100.0(5) . . ?
C3 N1 Cu1 167.1(9) . . ?
Mo1 O1 Cu2 145.1(4) . . ?
Mo1 O2 Cl2' 107.4(6) . . ?
Mo2 O4 Mo4 118.1(3) . 3_557 ?
Mo3 O6 Cu2 146.5(4) . 3_557 ?
Mo1 O9 Mo3 104.4(3) . 3_557 ?
Mo2 O9 Mo1 109.3(3) . . ?
Mo2 O9 Mo3 109.5(3) . 3_557 ?
Mo2 O10 Mo1 111.1(3) . 3_557 ?
Mo2 O10 Mo3 109.0(3) . . ?
Mo3 O10 Mo1 105.4(3) . 3_557 ?
Mo3 O11 Mo4 115.9(3) . . ?
Mo1 O12 Mo4 116.4(3) . . ?
Mo1 O13 Mo2 96.8(2) 3_557 . ?
Mo1 O13 Mo4 85.5(2) 3_557 3_557 ?
Mo2 O13 Mo1 91.6(2) 3_557 3_557 ?
Mo2 O13 Mo2 104.4(2) 3_557 . ?
Mo2 O13 Mo3 92.7(2) 3_557 3_557 ?
Mo2 O13 Mo4 89.9(2) . 3_557 ?
Mo2 O13 Mo4 165.6(3) 3_557 3_557 ?
Mo3 O13 Mo1 163.2(3) 3_557 3_557 ?
Mo3 O13 Mo2 97.9(2) 3_557 . ?
Mo3 O13 Mo4 86.2(2) 3_557 3_557 ?
P3 C1 H1A 109.3 . . ?
P3 C1 H1B 109.3 . . ?
P4 C1 P3 111.6(5) . . ?
P4 C1 H1A 109.3 . . ?
P4 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
P1 C2 P2 112.7(5) . . ?
P1 C2 H2A 109.1 . . ?
P1 C2 H2B 109.1 . . ?
P2 C2 H2A 109.1 . . ?
P2 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 C4 178.4(12) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C12 C11 P1 118.1(9) . . ?
C16 C11 P1 122.6(9) . . ?
C16 C11 C12 119.1(11) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(12) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(13) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(13) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(13) . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C15 119.2(12) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C22 C21 P1 117.6(10) . . ?
C22 C21 C26 119.5(11) . . ?
C26 C21 P1 122.9(9) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(14) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(14) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 122.0(14) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.7(15) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 120.9 . . ?
C25 C26 C21 118.2(13) . . ?
C25 C26 H26 120.9 . . ?
C32 C31 P2 118.8(8) . . ?
C32 C31 C36 119.3(10) . . ?
C36 C31 P2 121.9(8) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(11) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(12) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.1(12) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(12) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 119.5(11) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C42 C41 P2 114.8(9) . . ?
C46 C41 P2 124.4(9) . . ?
C46 C41 C42 120.8(11) . . ?
C41 C42 H42 120.6 . . ?
C41 C42 C43 118.7(12) . . ?
C43 C42 H42 120.6 . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.7(14) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 H44 118.7 . . ?
C43 C44 C45 122.7(14) . . ?
C45 C44 H44 118.7 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.1(14) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 118.9(13) . . ?
C41 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C52 C51 P3 117.2(9) . . ?
C56 C51 P3 123.9(8) . . ?
C56 C51 C52 118.8(11) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.7(14) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.9(14) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.3(13) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 120.2 . . ?
C54 C55 C56 119.6(12) . . ?
C56 C55 H55 120.2 . . ?
C51 C56 C55 119.6(11) . . ?
C51 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C62 C61 P3 125.0(10) . . ?
C62 C61 C66 118.7(11) . . ?
C66 C61 P3 116.2(9) . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0(14) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 119.0 . . ?
C64 C63 C62 122.0(16) . . ?
C64 C63 H63 119.0 . . ?
C63 C64 H64 120.9 . . ?
C63 C64 C65 118.3(14) . . ?
C65 C64 H64 120.9 . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 121.1(14) . . ?
C66 C65 H65 119.5 . . ?
C61 C66 H66 120.0 . . ?
C65 C66 C61 119.9(13) . . ?
C65 C66 H66 120.0 . . ?
C72 C71 P4 122.5(8) . . ?
C72 C71 C76 119.4(10) . . ?
C76 C71 P4 118.0(8) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 C71 121.5(11) . . ?
C73 C72 H72 119.3 . . ?
C72 C73 H73 120.4 . . ?
C72 C73 C74 119.1(11) . . ?
C74 C73 H73 120.4 . . ?
C73 C74 H74 120.1 . . ?
C75 C74 C73 119.8(11) . . ?
C75 C74 H74 120.1 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.1(11) . . ?
C76 C75 H75 120.0 . . ?
C71 C76 H76 120.0 . . ?
C75 C76 C71 120.1(11) . . ?
C75 C76 H76 120.0 . . ?
C82 C81 P4 122.2(8) . . ?
C86 C81 P4 119.4(8) . . ?
C86 C81 C82 118.4(10) . . ?
C81 C82 H82 120.4 . . ?
C81 C82 C83 119.1(10) . . ?
C83 C82 H82 120.4 . . ?
C82 C83 H83 119.3 . . ?
C84 C83 C82 121.3(11) . . ?
C84 C83 H83 119.3 . . ?
C83 C84 H84 120.2 . . ?
C83 C84 C85 119.5(12) . . ?
C85 C84 H84 120.2 . . ?
C84 C85 H85 119.9 . . ?
C84 C85 C86 120.3(11) . . ?
C86 C85 H85 119.9 . . ?
C81 C86 C85 121.3(11) . . ?
C81 C86 H86 119.3 . . ?
C85 C86 H86 119.3 . . ?
N1S C2S C3S 179.1(17) . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
H1SC C1S H1SD 108.7 . . ?
Cl1 C1S H1SC 110.5 . . ?
Cl1 C1S H1SD 110.5 . . ?
Cl1 C1S Cl2 106.3(8) . . ?
Cl2 C1S H1SC 110.5 . . ?
Cl2 C1S H1SD 110.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo2 Mo3 O6 Cu2 22.4(9) . . . 3_557 ?
Mo2 Mo3 O11 Mo4 21.1(4) . . . . ?
Mo3 Mo2 O4 Mo4 -74.7(4) . . . 3_557 ?
Cu1 P1 C2 P2 52.7(6) . . . . ?
Cu1 P1 C11 C12 -23.5(11) . . . . ?
Cu1 P1 C11 C16 152.0(10) . . . . ?
Cu1 P1 C21 C22 -55.8(10) . . . . ?
Cu1 P1 C21 C26 126.9(9) . . . . ?
Cu1 P3 C1 P4 -51.1(5) . . . . ?
Cu1 P3 C51 C52 27.7(12) . . . . ?
Cu1 P3 C51 C56 -153.8(9) . . . . ?
Cu1 P3 C61 C62 -147.9(11) . . . . ?
Cu1 P3 C61 C66 33.1(9) . . . . ?
Cu2 P2 C2 P1 -47.0(6) . . . . ?
Cu2 P2 C31 C32 -3.0(10) . . . . ?
Cu2 P2 C31 C36 173.9(9) . . . . ?
Cu2 P2 C41 C42 -58.7(9) . . . . ?
Cu2 P2 C41 C46 119.5(10) . . . . ?
Cu2 P4 C1 P3 51.6(5) . . . . ?
Cu2 P4 C71 C72 -167.0(7) . . . . ?
Cu2 P4 C71 C76 15.2(11) . . . . ?
Cu2 P4 C81 C82 121.9(8) . . . . ?
Cu2 P4 C81 C86 -59.5(9) . . . . ?
P1 C11 C12 C13 178.4(11) . . . . ?
P1 C11 C16 C15 177.3(12) . . . . ?
P1 C21 C22 C23 -178.5(10) . . . . ?
P1 C21 C26 C25 -179.4(9) . . . . ?
P2 C31 C32 C33 177.1(10) . . . . ?
P2 C31 C36 C35 -178.0(11) . . . . ?
P2 C41 C42 C43 177.4(10) . . . . ?
P2 C41 C46 C45 -179.3(10) . . . . ?
P3 C51 C52 C53 175.6(16) . . . . ?
P3 C51 C56 C55 -176.8(9) . . . . ?
P3 C61 C62 C63 -177.9(13) . . . . ?
P3 C61 C66 C65 175.5(9) . . . . ?
P4 C71 C72 C73 -179.1(9) . . . . ?
P4 C71 C76 C75 -179.6(11) . . . . ?
P4 C81 C82 C83 178.2(9) . . . . ?
P4 C81 C86 C85 -178.1(10) . . . . ?
O1 Mo1 O2 Cl2' -175.3(6) . . . . ?
O1 Mo1 O12 Mo4 178.1(4) . . . . ?
O2 Mo1 O1 Cu2 -128.0(7) . . . . ?
O2 Mo1 O12 Mo4 69.7(4) . . . . ?
O3 Mo2 O4 Mo4 -179.3(3) . . . 3_557 ?
O5 Mo3 O6 Cu2 118.4(7) . . . 3_557 ?
O5 Mo3 O11 Mo4 -72.2(4) . . . . ?
O6 Mo3 O11 Mo4 -179.6(4) . . . . ?
O9 Mo1 O1 Cu2 -28.7(7) . . . . ?
O9 Mo1 O2 Cl2' 84.6(6) . . . . ?
O9 Mo1 O12 Mo4 -55.1(7) . . . . ?
O9 Mo2 O4 Mo4 76.4(3) . . . 3_557 ?
O9 Mo3 O6 Cu2 -51.7(7) 3_557 . . 3_557 ?
O9 Mo3 O11 Mo4 94.1(3) 3_557 . . . ?
O10 Mo1 O1 Cu2 42.5(7) 3_557 . . . ?
O10 Mo1 O2 Cl2' 37.6(12) 3_557 . . . ?
O10 Mo1 O12 Mo4 -93.3(4) 3_557 . . . ?
O10 Mo2 O4 Mo4 -74.5(3) . . . 3_557 ?
O10 Mo3 O6 Cu2 18.7(7) . . . 3_557 ?
O10 Mo3 O11 Mo4 56.7(6) . . . . ?
O11 Mo3 O6 Cu2 -134.6(7) . . . 3_557 ?
O12 Mo1 O1 Cu2 126.0(7) . . . . ?
O12 Mo1 O2 Cl2' -69.5(6) . . . . ?
O13 Mo1 O1 Cu2 33.5(14) 3_557 . . . ?
O13 Mo1 O2 Cl2' 10.5(6) 3_557 . . . ?
O13 Mo1 O12 Mo4 -20.5(3) 3_557 . . . ?
O13 Mo2 O4 Mo4 0.9(3) . . . 3_557 ?
O13 Mo2 O4 Mo4 -0.2(9) 3_557 . . 3_557 ?
O13 Mo3 O6 Cu2 -38.7(13) 3_557 . . 3_557 ?
O13 Mo3 O11 Mo4 20.9(3) 3_557 . . . ?
C1 P3 C51 C52 152.9(11) . . . . ?
C1 P3 C51 C56 -28.6(11) . . . . ?
C1 P3 C61 C62 83.5(12) . . . . ?
C1 P3 C61 C66 -95.5(9) . . . . ?
C1 P4 C71 C72 -37.7(10) . . . . ?
C1 P4 C71 C76 144.5(9) . . . . ?
C1 P4 C81 C82 -2.2(10) . . . . ?
C1 P4 C81 C86 176.4(9) . . . . ?
C2 P1 C11 C12 104.8(10) . . . . ?
C2 P1 C11 C16 -79.7(12) . . . . ?
C2 P1 C21 C22 179.0(9) . . . . ?
C2 P1 C21 C26 1.7(11) . . . . ?
C2 P2 C31 C32 -130.9(9) . . . . ?
C2 P2 C31 C36 46.1(11) . . . . ?
C2 P2 C41 C42 65.3(9) . . . . ?
C2 P2 C41 C46 -116.5(10) . . . . ?
C11 P1 C2 P2 -76.3(6) . . . . ?
C11 P1 C21 C22 68.3(11) . . . . ?
C11 P1 C21 C26 -109.0(10) . . . . ?
C11 C12 C13 C14 1(2) . . . . ?
C12 C11 C16 C15 -7(2) . . . . ?
C12 C13 C14 C15 0(3) . . . . ?
C13 C14 C15 C16 -5(3) . . . . ?
C14 C15 C16 C11 8(3) . . . . ?
C16 C11 C12 C13 3(2) . . . . ?
C21 P1 C2 P2 175.4(5) . . . . ?
C21 P1 C11 C12 -144.0(10) . . . . ?
C21 P1 C11 C16 31.5(12) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C22 C21 C26 C25 3.4(18) . . . . ?
C22 C23 C24 C25 -1(2) . . . . ?
C23 C24 C25 C26 3(2) . . . . ?
C24 C25 C26 C21 -4.5(19) . . . . ?
C26 C21 C22 C23 -1.1(19) . . . . ?
C31 P2 C2 P1 82.0(6) . . . . ?
C31 P2 C41 C42 174.5(9) . . . . ?
C31 P2 C41 C46 -7.3(11) . . . . ?
C31 C32 C33 C34 -1.7(19) . . . . ?
C32 C31 C36 C35 -1(2) . . . . ?
C32 C33 C34 C35 4(2) . . . . ?
C33 C34 C35 C36 -5(2) . . . . ?
C34 C35 C36 C31 4(2) . . . . ?
C36 C31 C32 C33 0.0(18) . . . . ?
C41 P2 C2 P1 -170.0(5) . . . . ?
C41 P2 C31 C32 121.8(9) . . . . ?
C41 P2 C31 C36 -61.3(11) . . . . ?
C41 C42 C43 C44 0(2) . . . . ?
C42 C41 C46 C45 -1.2(18) . . . . ?
C42 C43 C44 C45 2(2) . . . . ?
C43 C44 C45 C46 -4(2) . . . . ?
C44 C45 C46 C41 4(2) . . . . ?
C46 C41 C42 C43 -0.9(18) . . . . ?
C51 P3 C1 P4 -174.4(5) . . . . ?
C51 P3 C61 C62 -24.6(13) . . . . ?
C51 P3 C61 C66 156.4(8) . . . . ?
C51 C52 C53 C54 3(3) . . . . ?
C52 C51 C56 C55 1.7(19) . . . . ?
C52 C53 C54 C55 -2(3) . . . . ?
C53 C54 C55 C56 1(2) . . . . ?
C54 C55 C56 C51 -1(2) . . . . ?
C56 C51 C52 C53 -3(3) . . . . ?
C61 P3 C1 P4 77.6(6) . . . . ?
C61 P3 C51 C52 -97.5(12) . . . . ?
C61 P3 C51 C56 81.0(10) . . . . ?
C61 C62 C63 C64 1(3) . . . . ?
C62 C61 C66 C65 -3.6(18) . . . . ?
C62 C63 C64 C65 0(3) . . . . ?
C63 C64 C65 C66 -3(2) . . . . ?
C64 C65 C66 C61 4(2) . . . . ?
C66 C61 C62 C63 1(2) . . . . ?
C71 P4 C1 P3 -81.5(5) . . . . ?
C71 P4 C81 C82 -109.4(9) . . . . ?
C71 P4 C81 C86 69.2(9) . . . . ?
C71 C72 C73 C74 0.1(19) . . . . ?
C72 C71 C76 C75 2.5(19) . . . . ?
C72 C73 C74 C75 0(2) . . . . ?
C73 C74 C75 C76 1(2) . . . . ?
C74 C75 C76 C71 -2(2) . . . . ?
C76 C71 C72 C73 -1.3(17) . . . . ?
C81 P4 C1 P3 173.9(5) . . . . ?
C81 P4 C71 C72 70.9(9) . . . . ?
C81 P4 C71 C76 -107.0(10) . . . . ?
C81 C82 C83 C84 -0.9(19) . . . . ?
C82 C81 C86 C85 0.5(18) . . . . ?
C82 C83 C84 C85 2(2) . . . . ?
C83 C84 C85 C86 -2(2) . . . . ?
C84 C85 C86 C81 1(2) . . . . ?
C86 C81 C82 C83 -0.4(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 596.2 273.0 ?
2 0.000 0.500 0.000 596.2 273.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_l
_database_code_depnum_ccdc_archive 'CCDC 2355794'
loop_
_audit_author_name
_audit_author_address
'Longsheng Wang'
;HuBei University of Technology
China
;
_audit_update_record             
;
2024-05-16 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_audit_creation_date             2024-05-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C72 H60 Cu2 Mo8 O26 P4, 2(C40 H36 Cu N2 P2), 2(C2 H3 N)'
_chemical_formula_sum            'C156 H138 Cu4 Mo8 N6 O26 P8'
_chemical_formula_weight         3782.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.9275(6)
_cell_length_b                   16.1794(6)
_cell_length_c                   19.0604(8)
_cell_angle_alpha                81.001(2)
_cell_angle_beta                 78.9540(10)
_cell_angle_gamma                88.4190(10)
_cell_volume                     4761.5(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      62.566
_cell_measurement_theta_min      2.928
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'blessing, Acta Cryst. 1995(A51) 33-38'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            106468
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.820
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24972149999999999
_diffrn_source_voltage           69.95
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13732
_reflns_number_total             19329
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.759
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         19329
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0827P)²+0.7033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1563
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 C211, C212, C213, C214, C215, C216
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1S, C1S, C2S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
C211 \\sim C212 \\sim C213 \\sim C214 \\sim C215 \\sim C216: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N1S \\sim C1S \\sim C2S: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(N1S) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C2S) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C112(H112), C113(H113), C114(H114), C115(H115), C116(H116), C122(H122),
 C123(H123), C124(H124), C125(H125), C126(H126), C132(H132), C133(H133),
 C134(H134), C135(H135), C136(H136), C212(H212), C213(H213), C214(H214),
 C215(H215), C216(H216), C222(H222), C223(H223), C224(H224), C225(H225),
 C226(H226), C232(H232), C233(H233), C234(H234), C235(H235), C236(H236),
 C312(H312), C313(H313), C314(H314), C315(H315), C316(H316), C322(H322),
 C323(H323), C324(H324), C325(H325), C326(H326), C332(H332), C333(H333),
 C334(H334), C335(H335), C336(H336), C412(H412), C413(H413), C414(H414),
 C415(H415), C416(H416), C422(H422), C423(H423), C424(H424), C425(H425),
 C426(H426), C432(H432), C433(H433), C434(H434), C435(H435), C436(H436)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.46912(2) 0.66801(2) 0.44278(2) 0.03166(11) Uani 1 1 d . . . . .
Mo2 Mo 0.67470(2) 0.63870(2) 0.39087(2) 0.03665(12) Uani 1 1 d . . . . .
Mo3 Mo 0.62625(2) 0.44410(2) 0.39237(2) 0.03055(11) Uani 1 1 d . . . . .
Mo4 Mo 0.42654(2) 0.47572(2) 0.44318(2) 0.02870(11) Uani 1 1 d . . . . .
O1 O 0.41265(19) 0.74681(19) 0.48277(17) 0.0450(8) Uani 1 1 d . . . . .
O2 O 0.4525(2) 0.6848(2) 0.35657(17) 0.0518(8) Uani 1 1 d . . . . .
O3 O 0.6609(2) 0.6592(2) 0.30334(18) 0.0567(9) Uani 1 1 d . . . . .
O4 O 0.7652(2) 0.6920(2) 0.3927(2) 0.0589(10) Uani 1 1 d . . . . .
O5 O 0.6082(2) 0.4680(2) 0.30634(16) 0.0486(8) Uani 1 1 d . . . . .
O6 O 0.68684(19) 0.35386(18) 0.39247(17) 0.0457(8) Uani 1 1 d . . . . .
O7 O 0.4110(2) 0.4960(2) 0.35667(16) 0.0476(8) Uani 1 1 d . . . . .
O8 O 0.34247(18) 0.41036(18) 0.48914(17) 0.0412(7) Uani 1 1 d . . . . .
O9 O 0.58223(18) 0.70552(18) 0.43205(16) 0.0406(7) Uani 1 1 d . . . . .
O10 O 0.38403(17) 0.57619(17) 0.48110(16) 0.0361(7) Uani 1 1 d . . . . .
O11 O 0.70938(17) 0.52417(19) 0.39273(17) 0.0424(8) Uani 1 1 d . . . . .
O12 O 0.51434(18) 0.39088(17) 0.43857(15) 0.0351(7) Uani 1 1 d . . . . .
O13 O 0.54093(17) 0.54668(17) 0.43436(15) 0.0339(7) Uani 1 1 d . . . . .
Cu1 Cu 0.31546(4) 0.77295(4) 0.56621(4) 0.05709(19) Uani 1 1 d . . . . .
P1 P 0.35386(7) 0.84083(7) 0.64906(6) 0.0352(3) Uani 1 1 d . . . . .
P2 P 0.20065(7) 0.80820(7) 0.51575(7) 0.0392(3) Uani 1 1 d . . . . .
C111 C 0.4613(3) 0.8207(3) 0.6689(3) 0.0403(11) Uani 1 1 d . . . . .
C112 C 0.4871(3) 0.8460(3) 0.7274(3) 0.0515(13) Uani 1 1 d . . . . .
H112 H 0.4490 0.8764 0.7587 0.062 Uiso 1 1 calc R U . . .
C113 C 0.5694(3) 0.8268(4) 0.7402(3) 0.0621(15) Uani 1 1 d . . . . .
H113 H 0.5876 0.8440 0.7803 0.075 Uiso 1 1 calc R U . . .
C114 C 0.6238(3) 0.7828(4) 0.6947(3) 0.0653(17) Uani 1 1 d . . . . .
H114 H 0.6799 0.7700 0.7032 0.078 Uiso 1 1 calc R U . . .
C115 C 0.5980(3) 0.7572(3) 0.6370(3) 0.0611(15) Uani 1 1 d . . . . .
H115 H 0.6359 0.7267 0.6058 0.073 Uiso 1 1 calc R U . . .
C116 C 0.5168(3) 0.7761(3) 0.6246(3) 0.0481(12) Uani 1 1 d . . . . .
H116 H 0.4988 0.7578 0.5848 0.058 Uiso 1 1 calc R U . . .
C121 C 0.3506(3) 0.9539(3) 0.6209(2) 0.0387(10) Uani 1 1 d . . . . .
C122 C 0.4233(3) 0.9998(3) 0.5892(3) 0.0471(12) Uani 1 1 d . . . . .
H122 H 0.4778 0.9743 0.5885 0.056 Uiso 1 1 calc R U . . .
C123 C 0.4178(4) 1.0821(3) 0.5585(3) 0.0622(15) Uani 1 1 d . . . . .
H123 H 0.4684 1.1128 0.5362 0.075 Uiso 1 1 calc R U . . .
C124 C 0.3375(4) 1.1209(3) 0.5601(3) 0.0584(14) Uani 1 1 d . . . . .
H124 H 0.3329 1.1773 0.5382 0.070 Uiso 1 1 calc R U . . .
C125 C 0.2678(3) 1.0763(3) 0.5932(3) 0.0581(14) Uani 1 1 d . . . . .
H125 H 0.2137 1.1032 0.5960 0.070 Uiso 1 1 calc R U . . .
C126 C 0.2701(3) 0.9931(3) 0.6237(3) 0.0522(13) Uani 1 1 d . . . . .
H126 H 0.2189 0.9632 0.6459 0.063 Uiso 1 1 calc R U . . .
C131 C 0.2837(3) 0.8188(3) 0.7381(2) 0.0408(11) Uani 1 1 d . . . . .
C132 C 0.2474(3) 0.7387(3) 0.7571(3) 0.0532(13) Uani 1 1 d . . . . .
H132 H 0.2603 0.6986 0.7252 0.064 Uiso 1 1 calc R U . . .
C133 C 0.1922(3) 0.7183(4) 0.8233(3) 0.0645(16) Uani 1 1 d . . . . .
H133 H 0.1674 0.6640 0.8364 0.077 Uiso 1 1 calc R U . . .
C134 C 0.1738(3) 0.7742(4) 0.8685(3) 0.0652(16) Uani 1 1 d . . . . .
H134 H 0.1362 0.7591 0.9136 0.078 Uiso 1 1 calc R U . . .
C135 C 0.2091(4) 0.8553(4) 0.8504(3) 0.0747(18) Uani 1 1 d . . . . .
H135 H 0.1954 0.8950 0.8827 0.090 Uiso 1 1 calc R U . . .
C136 C 0.2646(3) 0.8763(4) 0.7842(3) 0.0576(14) Uani 1 1 d . . . . .
H136 H 0.2893 0.9307 0.7711 0.069 Uiso 1 1 calc R U . . .
C211 C 0.2248(3) 0.8815(3) 0.4330(3) 0.0548(13) Uani 1 1 d . U . . .
C212 C 0.1857(3) 0.8808(4) 0.3741(3) 0.0589(13) Uani 1 1 d . U . . .
H212 H 0.1451 0.8387 0.3743 0.071 Uiso 1 1 calc R U . . .
C213 C 0.2076(5) 0.9440(5) 0.3143(4) 0.092(2) Uani 1 1 d . U . . .
H213 H 0.1795 0.9452 0.2744 0.111 Uiso 1 1 calc R U . . .
C214 C 0.2663(6) 1.0024(6) 0.3112(5) 0.138(4) Uani 1 1 d . U . . .
H214 H 0.2848 1.0404 0.2679 0.166 Uiso 1 1 calc R U . . .
C215 C 0.2991(7) 1.0061(6) 0.3719(5) 0.153(4) Uani 1 1 d . U . . .
H215 H 0.3344 1.0523 0.3726 0.183 Uiso 1 1 calc R U . . .
C216 C 0.2828(5) 0.9455(4) 0.4318(4) 0.096(2) Uani 1 1 d . U . . .
H216 H 0.3103 0.9470 0.4716 0.116 Uiso 1 1 calc R U . . .
C221 C 0.1195(3) 0.8630(3) 0.5732(3) 0.0459(12) Uani 1 1 d . . . . .
C222 C 0.0998(3) 0.8294(4) 0.6457(3) 0.0590(14) Uani 1 1 d . . . . .
H222 H 0.1219 0.7761 0.6618 0.071 Uiso 1 1 calc R U . . .
C223 C 0.0488(4) 0.8721(5) 0.6949(4) 0.0759(19) Uani 1 1 d . . . . .
H223 H 0.0377 0.8495 0.7449 0.091 Uiso 1 1 calc R U . . .
C224 C 0.0140(4) 0.9477(6) 0.6712(5) 0.098(3) Uani 1 1 d . . . . .
H224 H -0.0236 0.9764 0.7043 0.118 Uiso 1 1 calc R U . . .
C225 C 0.0342(4) 0.9816(5) 0.5984(4) 0.092(2) Uani 1 1 d . . . . .
H225 H 0.0120 1.0348 0.5821 0.110 Uiso 1 1 calc R U . . .
C226 C 0.0853(4) 0.9394(4) 0.5504(3) 0.0671(16) Uani 1 1 d . . . . .
H226 H 0.0976 0.9628 0.5006 0.081 Uiso 1 1 calc R U . . .
C231 C 0.1460(3) 0.7212(3) 0.4938(3) 0.0451(11) Uani 1 1 d . . . . .
C232 C 0.1941(4) 0.6503(3) 0.4824(3) 0.0608(14) Uani 1 1 d . . . . .
H232 H 0.2521 0.6480 0.4883 0.073 Uiso 1 1 calc R U . . .
C233 C 0.1574(4) 0.5814(4) 0.4621(4) 0.0732(17) Uani 1 1 d . . . . .
H233 H 0.1911 0.5335 0.4530 0.088 Uiso 1 1 calc R U . . .
C234 C 0.0759(5) 0.5833(4) 0.4558(4) 0.084(2) Uani 1 1 d . . . . .
H234 H 0.0515 0.5366 0.4424 0.101 Uiso 1 1 calc R U . . .
C235 C 0.0252(4) 0.6541(5) 0.4686(4) 0.089(2) Uani 1 1 d . . . . .
H235 H -0.0331 0.6548 0.4638 0.107 Uiso 1 1 calc R U . . .
C236 C 0.0599(3) 0.7225(4) 0.4884(3) 0.0616(15) Uani 1 1 d . . . . .
H236 H 0.0255 0.7698 0.4981 0.074 Uiso 1 1 calc R U . . .
Cu2 Cu 0.24485(4) 0.47095(5) 0.16770(4) 0.0654(2) Uani 1 1 d . . . . .
P3 P 0.14258(7) 0.37504(9) 0.22437(7) 0.0440(3) Uani 1 1 d . . . . .
P4 P 0.25397(8) 0.53580(9) 0.05144(7) 0.0503(3) Uani 1 1 d . . . . .
N1 N 0.2461(3) 0.5660(3) 0.2257(3) 0.0618(12) Uani 1 1 d . . . . .
N2 N 0.3599(3) 0.4198(3) 0.1841(2) 0.0562(11) Uani 1 1 d . . . . .
C1 C 0.2554(4) 0.6181(5) 0.2550(4) 0.0779(19) Uani 1 1 d . . . . .
C2 C 0.2653(6) 0.6936(6) 0.2917(5) 0.134(3) Uani 1 1 d . . . . .
H2A H 0.2575 0.7451 0.2591 0.201 Uiso 1 1 calc R U . . .
H2B H 0.3226 0.6934 0.3035 0.201 Uiso 1 1 calc R U . . .
H2C H 0.2222 0.6908 0.3363 0.201 Uiso 1 1 calc R U . . .
C3 C 0.4249(3) 0.4030(3) 0.1948(3) 0.0535(13) Uani 1 1 d . . . . .
C4 C 0.5127(3) 0.3833(4) 0.2065(3) 0.0683(17) Uani 1 1 d . . . . .
H4A H 0.5506 0.3805 0.1599 0.102 Uiso 1 1 calc R U . . .
H4B H 0.5129 0.3292 0.2379 0.102 Uiso 1 1 calc R U . . .
H4C H 0.5330 0.4270 0.2295 0.102 Uiso 1 1 calc R U . . .
C311 C 0.0320(3) 0.4138(3) 0.2389(2) 0.0435(11) Uani 1 1 d . . . . .
C312 C 0.0059(3) 0.4673(3) 0.1829(3) 0.0534(13) Uani 1 1 d . . . . .
H312 H 0.0449 0.4833 0.1387 0.064 Uiso 1 1 calc R U . . .
C313 C -0.0765(3) 0.4972(3) 0.1913(3) 0.0561(14) Uani 1 1 d . . . . .
H313 H -0.0949 0.5313 0.1519 0.067 Uiso 1 1 calc R U . . .
C314 C -0.1327(3) 0.4783(4) 0.2561(3) 0.0575(14) Uani 1 1 d . . . . .
H314 H -0.1888 0.5011 0.2621 0.069 Uiso 1 1 calc R U . . .
C315 C -0.1069(3) 0.4270(4) 0.3111(3) 0.0598(15) Uani 1 1 d . . . . .
H315 H -0.1456 0.4135 0.3558 0.072 Uiso 1 1 calc R U . . .
C316 C -0.0246(3) 0.3935(3) 0.3032(3) 0.0541(13) Uani 1 1 d . . . . .
H316 H -0.0077 0.3568 0.3420 0.065 Uiso 1 1 calc R U . . .
C321 C 0.1411(3) 0.2861(3) 0.1767(2) 0.0464(12) Uani 1 1 d . . . . .
C322 C 0.0716(3) 0.2621(4) 0.1517(3) 0.0582(14) Uani 1 1 d . . . . .
H322 H 0.0192 0.2916 0.1608 0.070 Uiso 1 1 calc R U . . .
C323 C 0.0768(5) 0.1955(4) 0.1136(3) 0.0790(18) Uani 1 1 d . . . . .
H323 H 0.0297 0.1809 0.0940 0.095 Uiso 1 1 calc R U . . .
C324 C 0.1542(5) 0.1498(4) 0.1045(3) 0.085(2) Uani 1 1 d . . . . .
H324 H 0.1579 0.1020 0.0808 0.102 Uiso 1 1 calc R U . . .
C325 C 0.2233(5) 0.1730(5) 0.1290(3) 0.082(2) Uani 1 1 d . . . . .
H325 H 0.2750 0.1420 0.1230 0.098 Uiso 1 1 calc R U . . .
C326 C 0.2164(4) 0.2425(4) 0.1628(3) 0.0646(15) Uani 1 1 d . . . . .
H326 H 0.2656 0.2613 0.1771 0.078 Uiso 1 1 calc R U . . .
C331 C 0.1545(3) 0.3244(3) 0.3149(2) 0.0441(12) Uani 1 1 d . . . . .
C332 C 0.1324(3) 0.2410(3) 0.3403(3) 0.0535(13) Uani 1 1 d . . . . .
H332 H 0.1113 0.2082 0.3102 0.064 Uiso 1 1 calc R U . . .
C333 C 0.1413(3) 0.2057(4) 0.4098(3) 0.0549(14) Uani 1 1 d . . . . .
H333 H 0.1266 0.1487 0.4271 0.066 Uiso 1 1 calc R U . . .
C334 C 0.1715(3) 0.2537(4) 0.4539(3) 0.0573(14) Uani 1 1 d . . . . .
H334 H 0.1775 0.2298 0.5015 0.069 Uiso 1 1 calc R U . . .
C335 C 0.1929(3) 0.3365(4) 0.4281(3) 0.0555(14) Uani 1 1 d . . . . .
H335 H 0.2130 0.3696 0.4586 0.067 Uiso 1 1 calc R U . . .
C336 C 0.1856(3) 0.3716(3) 0.3596(3) 0.0483(12) Uani 1 1 d . . . . .
H336 H 0.2018 0.4283 0.3424 0.058 Uiso 1 1 calc R U . . .
C411 C 0.3436(3) 0.6088(4) 0.0168(3) 0.0607(15) Uani 1 1 d . . . . .
C412 C 0.4238(3) 0.5857(4) 0.0299(3) 0.0683(16) Uani 1 1 d . . . . .
H412 H 0.4303 0.5334 0.0589 0.082 Uiso 1 1 calc R U . . .
C413 C 0.4937(4) 0.6345(5) 0.0032(3) 0.082(2) Uani 1 1 d . . . . .
H413 H 0.5478 0.6160 0.0134 0.098 Uiso 1 1 calc R U . . .
C414 C 0.4870(4) 0.7093(5) -0.0380(4) 0.087(2) Uani 1 1 d . . . . .
H414 H 0.5360 0.7436 -0.0573 0.104 Uiso 1 1 calc R U . . .
C415 C 0.4083(5) 0.7347(5) -0.0513(4) 0.099(2) Uani 1 1 d . . . . .
H415 H 0.4032 0.7878 -0.0795 0.119 Uiso 1 1 calc R U . . .
C416 C 0.3363(4) 0.6863(4) -0.0252(3) 0.085(2) Uani 1 1 d . . . . .
H416 H 0.2824 0.7053 -0.0357 0.101 Uiso 1 1 calc R U . . .
C421 C 0.2635(3) 0.4704(4) -0.0193(3) 0.0536(14) Uani 1 1 d . . . . .
C422 C 0.2868(3) 0.5014(4) -0.0931(3) 0.0639(16) Uani 1 1 d . . . . .
H422 H 0.2985 0.5594 -0.1079 0.077 Uiso 1 1 calc R U . . .
C423 C 0.2930(3) 0.4499(5) -0.1442(3) 0.0724(19) Uani 1 1 d . . . . .
H423 H 0.3099 0.4719 -0.1940 0.087 Uiso 1 1 calc R U . . .
C424 C 0.2751(4) 0.3679(5) -0.1240(3) 0.080(2) Uani 1 1 d . . . . .
H424 H 0.2777 0.3324 -0.1597 0.096 Uiso 1 1 calc R U . . .
C425 C 0.2528(4) 0.3349(5) -0.0513(4) 0.086(2) Uani 1 1 d . . . . .
H425 H 0.2414 0.2767 -0.0372 0.103 Uiso 1 1 calc R U . . .
C426 C 0.2472(4) 0.3861(4) -0.0001(3) 0.0707(17) Uani 1 1 d . . . . .
H426 H 0.2318 0.3630 0.0496 0.085 Uiso 1 1 calc R U . . .
C431 C 0.1592(3) 0.5961(4) 0.0402(3) 0.0550(13) Uani 1 1 d . . . . .
C432 C 0.1378(4) 0.6617(4) 0.0824(3) 0.0760(18) Uani 1 1 d . . . . .
H432 H 0.1766 0.6751 0.1112 0.091 Uiso 1 1 calc R U . . .
C433 C 0.0632(4) 0.7059(5) 0.0828(3) 0.082(2) Uani 1 1 d . . . . .
H433 H 0.0505 0.7499 0.1109 0.098 Uiso 1 1 calc R U . . .
C434 C 0.0051(4) 0.6844(5) 0.0402(4) 0.0778(19) Uani 1 1 d . . . . .
H434 H -0.0471 0.7142 0.0396 0.093 Uiso 1 1 calc R U . . .
C435 C 0.0244(4) 0.6204(4) -0.0003(3) 0.0726(18) Uani 1 1 d . . . . .
H435 H -0.0150 0.6057 -0.0280 0.087 Uiso 1 1 calc R U . . .
C436 C 0.1021(3) 0.5768(4) -0.0010(3) 0.0567(14) Uani 1 1 d . . . . .
H436 H 0.1153 0.5337 -0.0299 0.068 Uiso 1 1 calc R U . . .
C2S C 0.5002(5) 0.6202(5) 0.2046(4) 0.091(2) Uani 1 1 d . U . . .
H2SA H 0.5269 0.5923 0.1638 0.137 Uiso 1 1 calc R U . . .
H2SB H 0.4542 0.5848 0.2352 0.137 Uiso 1 1 calc R U . . .
H2SC H 0.5431 0.6296 0.2330 0.137 Uiso 1 1 calc R U . . .
C1S C 0.4657(7) 0.6984(7) 0.1779(5) 0.131(3) Uani 1 1 d . U . . .
N1S N 0.4470(8) 0.7598(6) 0.1555(6) 0.211(5) 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
Mo1 Mo4 3.2009(5) . ?
Mo1 O1 1.730(3) . ?
Mo1 O2 1.693(3) . ?
Mo1 O9 1.880(3) . ?
Mo1 O10 1.992(3) . ?
Mo1 O12 2.373(3) 2_666 ?
Mo1 O13 2.256(3) . ?
Mo2 O3 1.704(4) . ?
Mo2 O4 1.709(3) . ?
Mo2 O8 2.267(3) 2_666 ?
Mo2 O9 1.921(3) . ?
Mo2 O11 1.916(3) . ?
Mo3 Mo4 3.1940(5) . ?
Mo3 O5 1.702(3) . ?
Mo3 O6 1.728(3) . ?
Mo3 O10 2.357(3) 2_666 ?
Mo3 O11 1.880(3) . ?
Mo3 O12 1.985(3) . ?
Mo3 O13 2.262(3) . ?
Mo4 O7 1.695(3) . ?
Mo4 O8 1.737(3) . ?
Mo4 O10 1.935(3) . ?
Mo4 O12 1.932(3) . ?
Mo4 O13 2.457(3) 2_666 ?
Mo4 O13 2.146(3) . ?
O1 Cu1 2.082(3) . ?
O6 Cu1 2.078(3) 2_666 ?
O8 Mo2 2.267(3) 2_666 ?
O10 Mo3 2.357(3) 2_666 ?
O12 Mo1 2.373(3) 2_666 ?
O13 Mo4 2.457(3) 2_666 ?
Cu1 O6 2.078(3) 2_666 ?
Cu1 P1 2.2415(14) . ?
Cu1 P2 2.2447(13) . ?
P1 C111 1.831(4) . ?
P1 C121 1.826(4) . ?
P1 C131 1.833(5) . ?
P2 C211 1.803(5) . ?
P2 C221 1.832(5) . ?
P2 C231 1.818(5) . ?
C111 C112 1.381(7) . ?
C111 C116 1.373(6) . ?
C112 H112 0.9500 . ?
C112 C113 1.397(7) . ?
C113 H113 0.9500 . ?
C113 C114 1.372(8) . ?
C114 H114 0.9500 . ?
C114 C115 1.368(8) . ?
C115 H115 0.9500 . ?
C115 C116 1.378(7) . ?
C116 H116 0.9500 . ?
C121 C122 1.377(6) . ?
C121 C126 1.410(6) . ?
C122 H122 0.9500 . ?
C122 C123 1.376(7) . ?
C123 H123 0.9500 . ?
C123 C124 1.406(7) . ?
C124 H124 0.9500 . ?
C124 C125 1.336(7) . ?
C125 H125 0.9500 . ?
C125 C126 1.382(7) . ?
C126 H126 0.9500 . ?
C131 C132 1.400(7) . ?
C131 C136 1.366(7) . ?
C132 H132 0.9500 . ?
C132 C133 1.390(7) . ?
C133 H133 0.9500 . ?
C133 C134 1.335(8) . ?
C134 H134 0.9500 . ?
C134 C135 1.408(8) . ?
C135 H135 0.9500 . ?
C135 C136 1.395(7) . ?
C136 H136 0.9500 . ?
C211 C212 1.387(7) . ?
C211 C216 1.401(8) . ?
C212 H212 0.9500 . ?
C212 C213 1.404(8) . ?
C213 H213 0.9500 . ?
C213 C214 1.335(10) . ?
C214 H214 0.9500 . ?
C214 C215 1.368(11) . ?
C215 H215 0.9500 . ?
C215 C216 1.371(9) . ?
C216 H216 0.9500 . ?
C221 C222 1.382(7) . ?
C221 C226 1.377(7) . ?
C222 H222 0.9500 . ?
C222 C223 1.378(8) . ?
C223 H223 0.9500 . ?
C223 C224 1.375(10) . ?
C224 H224 0.9500 . ?
C224 C225 1.389(10) . ?
C225 H225 0.9500 . ?
C225 C226 1.359(8) . ?
C226 H226 0.9500 . ?
C231 C232 1.385(7) . ?
C231 C236 1.393(7) . ?
C232 H232 0.9500 . ?
C232 C233 1.412(8) . ?
C233 H233 0.9500 . ?
C233 C234 1.326(9) . ?
C234 H234 0.9500 . ?
C234 C235 1.408(9) . ?
C235 H235 0.9500 . ?
C235 C236 1.385(8) . ?
C236 H236 0.9500 . ?
Cu2 P3 2.2735(14) . ?
Cu2 P4 2.2782(14) . ?
Cu2 N1 2.032(5) . ?
Cu2 N2 2.048(4) . ?
P3 C311 1.838(4) . ?
P3 C321 1.821(5) . ?
P3 C331 1.833(4) . ?
P4 C411 1.832(5) . ?
P4 C421 1.822(6) . ?
P4 C431 1.804(5) . ?
N1 C1 1.108(8) . ?
N2 C3 1.111(6) . ?
C1 C2 1.526(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.477(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C311 C312 1.387(6) . ?
C311 C316 1.374(6) . ?
C312 H312 0.9500 . ?
C312 C313 1.375(6) . ?
C313 H313 0.9500 . ?
C313 C314 1.374(7) . ?
C314 H314 0.9500 . ?
C314 C315 1.353(7) . ?
C315 H315 0.9500 . ?
C315 C316 1.396(6) . ?
C316 H316 0.9500 . ?
C321 C322 1.373(7) . ?
C321 C326 1.378(7) . ?
C322 H322 0.9500 . ?
C322 C323 1.382(8) . ?
C323 H323 0.9500 . ?
C323 C324 1.416(9) . ?
C324 H324 0.9500 . ?
C324 C325 1.359(9) . ?
C325 H325 0.9500 . ?
C325 C326 1.372(9) . ?
C326 H326 0.9500 . ?
C331 C332 1.392(7) . ?
C331 C336 1.392(7) . ?
C332 H332 0.9500 . ?
C332 C333 1.389(7) . ?
C333 H333 0.9500 . ?
C333 C334 1.386(7) . ?
C334 H334 0.9500 . ?
C334 C335 1.381(8) . ?
C335 H335 0.9500 . ?
C335 C336 1.366(6) . ?
C336 H336 0.9500 . ?
C411 C412 1.379(7) . ?
C411 C416 1.393(8) . ?
C412 H412 0.9500 . ?
C412 C413 1.351(8) . ?
C413 H413 0.9500 . ?
C413 C414 1.348(9) . ?
C414 H414 0.9500 . ?
C414 C415 1.366(10) . ?
C415 H415 0.9500 . ?
C415 C416 1.373(9) . ?
C416 H416 0.9500 . ?
C421 C422 1.399(7) . ?
C421 C426 1.375(8) . ?
C422 H422 0.9500 . ?
C422 C423 1.367(9) . ?
C423 H423 0.9500 . ?
C423 C424 1.345(9) . ?
C424 H424 0.9500 . ?
C424 C425 1.386(8) . ?
C425 H425 0.9500 . ?
C425 C426 1.365(8) . ?
C426 H426 0.9500 . ?
C431 C432 1.425(8) . ?
C431 C436 1.382(7) . ?
C432 H432 0.9500 . ?
C432 C433 1.369(8) . ?
C433 H433 0.9500 . ?
C433 C434 1.427(9) . ?
C434 H434 0.9500 . ?
C434 C435 1.380(9) . ?
C435 H435 0.9500 . ?
C435 C436 1.406(8) . ?
C436 H436 0.9500 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C2S C1S 1.424(11) . ?
C1S N1S 1.076(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 Mo4 132.86(10) . . ?
O1 Mo1 O9 101.07(14) . . ?
O1 Mo1 O10 98.07(13) . . ?
O1 Mo1 O12 85.93(12) . 2_666 ?
O1 Mo1 O13 158.65(13) . . ?
O2 Mo1 Mo4 86.27(12) . . ?
O2 Mo1 O1 104.51(16) . . ?
O2 Mo1 O9 102.50(15) . . ?
O2 Mo1 O10 97.52(15) . . ?
O2 Mo1 O12 165.62(13) . 2_666 ?
O2 Mo1 O13 96.08(13) . . ?
O9 Mo1 Mo4 121.53(9) . . ?
O9 Mo1 O10 147.71(12) . . ?
O9 Mo1 O12 84.78(12) . 2_666 ?
O9 Mo1 O13 79.53(11) . . ?
O10 Mo1 Mo4 34.81(8) . . ?
O10 Mo1 O12 70.86(11) . 2_666 ?
O10 Mo1 O13 73.33(11) . . ?
O12 Mo1 Mo4 79.36(7) 2_666 . ?
O13 Mo1 Mo4 42.01(7) . . ?
O13 Mo1 O12 72.83(10) . 2_666 ?
O3 Mo2 O4 105.28(17) . . ?
O3 Mo2 O8 163.22(14) . 2_666 ?
O3 Mo2 O9 97.93(15) . . ?
O3 Mo2 O11 98.30(15) . . ?
O4 Mo2 O8 91.50(14) . 2_666 ?
O4 Mo2 O9 104.77(14) . . ?
O4 Mo2 O11 105.09(15) . . ?
O9 Mo2 O8 77.18(12) . 2_666 ?
O11 Mo2 O8 77.02(12) . 2_666 ?
O11 Mo2 O9 140.66(12) . . ?
O5 Mo3 Mo4 86.20(11) . . ?
O5 Mo3 O6 104.82(16) . . ?
O5 Mo3 O10 165.55(13) . 2_666 ?
O5 Mo3 O11 101.47(15) . . ?
O5 Mo3 O12 98.35(14) . . ?
O5 Mo3 O13 94.50(13) . . ?
O6 Mo3 Mo4 132.33(10) . . ?
O6 Mo3 O10 86.92(13) . 2_666 ?
O6 Mo3 O11 101.22(14) . . ?
O6 Mo3 O12 97.56(13) . . ?
O6 Mo3 O13 159.86(13) . . ?
O10 Mo3 Mo4 79.61(7) 2_666 . ?
O11 Mo3 Mo4 122.20(9) . . ?
O11 Mo3 O10 84.08(12) . 2_666 ?
O11 Mo3 O12 148.07(12) . . ?
O11 Mo3 O13 80.06(11) . . ?
O12 Mo3 Mo4 34.82(8) . . ?
O12 Mo3 O10 71.34(11) . 2_666 ?
O12 Mo3 O13 73.62(11) . . ?
O13 Mo3 Mo4 42.14(7) . . ?
O13 Mo3 O10 73.16(10) . 2_666 ?
Mo3 Mo4 Mo1 88.681(12) . . ?
O7 Mo4 Mo1 91.76(11) . . ?
O7 Mo4 Mo3 92.17(11) . . ?
O7 Mo4 O8 105.06(16) . . ?
O7 Mo4 O10 102.51(14) . . ?
O7 Mo4 O12 102.68(14) . . ?
O7 Mo4 O13 175.54(13) . 2_666 ?
O7 Mo4 O13 100.49(14) . . ?
O8 Mo4 Mo1 133.06(10) . . ?
O8 Mo4 Mo3 132.78(10) . . ?
O8 Mo4 O10 97.10(13) . . ?
O8 Mo4 O12 96.92(13) . . ?
O8 Mo4 O13 79.40(12) . 2_666 ?
O8 Mo4 O13 154.45(13) . . ?
O10 Mo4 Mo1 36.01(8) . . ?
O10 Mo4 Mo3 121.96(8) . . ?
O10 Mo4 O13 77.02(11) . . ?
O10 Mo4 O13 76.64(11) . 2_666 ?
O12 Mo4 Mo1 122.05(9) . . ?
O12 Mo4 Mo3 35.92(8) . . ?
O12 Mo4 O10 146.76(12) . . ?
O12 Mo4 O13 77.37(11) . . ?
O12 Mo4 O13 76.55(11) . 2_666 ?
O13 Mo4 Mo1 85.02(6) 2_666 . ?
O13 Mo4 Mo1 44.73(7) . . ?
O13 Mo4 Mo3 45.01(7) . . ?
O13 Mo4 Mo3 84.68(6) 2_666 . ?
O13 Mo4 O13 75.05(11) . 2_666 ?
Mo1 O1 Cu1 144.87(18) . . ?
Mo3 O6 Cu1 143.16(17) . 2_666 ?
Mo4 O8 Mo2 122.69(15) . 2_666 ?
Mo1 O9 Mo2 119.17(15) . . ?
Mo1 O10 Mo3 105.35(12) . 2_666 ?
Mo4 O10 Mo1 109.19(13) . . ?
Mo4 O10 Mo3 110.00(12) . 2_666 ?
Mo3 O11 Mo2 118.21(15) . . ?
Mo3 O12 Mo1 105.00(12) . 2_666 ?
Mo4 O12 Mo1 109.89(12) . 2_666 ?
Mo4 O12 Mo3 109.26(13) . . ?
Mo1 O13 Mo3 163.16(14) . . ?
Mo1 O13 Mo4 97.03(10) . 2_666 ?
Mo3 O13 Mo4 96.53(10) . 2_666 ?
Mo4 O13 Mo1 93.26(10) . . ?
Mo4 O13 Mo3 92.85(10) . . ?
Mo4 O13 Mo4 104.95(11) . 2_666 ?
O1 Cu1 P1 116.54(10) . . ?
O1 Cu1 P2 106.19(10) . . ?
O6 Cu1 O1 87.69(12) 2_666 . ?
O6 Cu1 P1 106.95(10) 2_666 . ?
O6 Cu1 P2 110.68(10) 2_666 . ?
P1 Cu1 P2 123.09(5) . . ?
C111 P1 Cu1 117.23(16) . . ?
C111 P1 C131 103.7(2) . . ?
C121 P1 Cu1 110.60(15) . . ?
C121 P1 C111 104.6(2) . . ?
C121 P1 C131 106.4(2) . . ?
C131 P1 Cu1 113.35(16) . . ?
C211 P2 Cu1 113.24(18) . . ?
C211 P2 C221 103.1(2) . . ?
C211 P2 C231 105.7(2) . . ?
C221 P2 Cu1 112.46(16) . . ?
C231 P2 Cu1 115.11(16) . . ?
C231 P2 C221 106.2(2) . . ?
C112 C111 P1 122.8(4) . . ?
C116 C111 P1 117.8(4) . . ?
C116 C111 C112 119.4(4) . . ?
C111 C112 H112 120.2 . . ?
C111 C112 C113 119.7(5) . . ?
C113 C112 H112 120.2 . . ?
C112 C113 H113 120.1 . . ?
C114 C113 C112 119.7(5) . . ?
C114 C113 H113 120.1 . . ?
C113 C114 H114 119.7 . . ?
C115 C114 C113 120.6(5) . . ?
C115 C114 H114 119.7 . . ?
C114 C115 H115 120.2 . . ?
C114 C115 C116 119.6(5) . . ?
C116 C115 H115 120.2 . . ?
C111 C116 C115 121.0(5) . . ?
C111 C116 H116 119.5 . . ?
C115 C116 H116 119.5 . . ?
C122 C121 P1 122.0(3) . . ?
C122 C121 C126 119.1(4) . . ?
C126 C121 P1 118.5(3) . . ?
C121 C122 H122 119.6 . . ?
C123 C122 C121 120.8(5) . . ?
C123 C122 H122 119.6 . . ?
C122 C123 H123 119.9 . . ?
C122 C123 C124 120.2(5) . . ?
C124 C123 H123 119.9 . . ?
C123 C124 H124 120.9 . . ?
C125 C124 C123 118.3(5) . . ?
C125 C124 H124 120.9 . . ?
C124 C125 H125 118.2 . . ?
C124 C125 C126 123.5(5) . . ?
C126 C125 H125 118.2 . . ?
C121 C126 H126 121.0 . . ?
C125 C126 C121 118.1(5) . . ?
C125 C126 H126 121.0 . . ?
C132 C131 P1 116.4(4) . . ?
C136 C131 P1 123.5(4) . . ?
C136 C131 C132 120.1(5) . . ?
C131 C132 H132 120.3 . . ?
C133 C132 C131 119.4(5) . . ?
C133 C132 H132 120.3 . . ?
C132 C133 H133 119.7 . . ?
C134 C133 C132 120.6(6) . . ?
C134 C133 H133 119.7 . . ?
C133 C134 H134 119.5 . . ?
C133 C134 C135 121.0(5) . . ?
C135 C134 H134 119.5 . . ?
C134 C135 H135 120.6 . . ?
C136 C135 C134 118.7(6) . . ?
C136 C135 H135 120.6 . . ?
C131 C136 C135 120.1(5) . . ?
C131 C136 H136 119.9 . . ?
C135 C136 H136 119.9 . . ?
C212 C211 P2 123.9(4) . . ?
C212 C211 C216 119.5(5) . . ?
C216 C211 P2 116.4(4) . . ?
C211 C212 H212 120.9 . . ?
C211 C212 C213 118.1(6) . . ?
C213 C212 H212 120.9 . . ?
C212 C213 H213 118.7 . . ?
C214 C213 C212 122.6(7) . . ?
C214 C213 H213 118.7 . . ?
C213 C214 H214 120.9 . . ?
C213 C214 C215 118.2(7) . . ?
C215 C214 H214 120.9 . . ?
C214 C215 H215 118.9 . . ?
C214 C215 C216 122.3(8) . . ?
C216 C215 H215 118.9 . . ?
C211 C216 H216 120.6 . . ?
C215 C216 C211 118.7(7) . . ?
C215 C216 H216 120.6 . . ?
C222 C221 P2 116.7(4) . . ?
C226 C221 P2 124.0(4) . . ?
C226 C221 C222 118.9(5) . . ?
C221 C222 H222 119.6 . . ?
C223 C222 C221 120.9(6) . . ?
C223 C222 H222 119.6 . . ?
C222 C223 H223 120.2 . . ?
C224 C223 C222 119.6(7) . . ?
C224 C223 H223 120.2 . . ?
C223 C224 H224 120.3 . . ?
C223 C224 C225 119.4(6) . . ?
C225 C224 H224 120.3 . . ?
C224 C225 H225 119.7 . . ?
C226 C225 C224 120.6(7) . . ?
C226 C225 H225 119.7 . . ?
C221 C226 H226 119.7 . . ?
C225 C226 C221 120.6(6) . . ?
C225 C226 H226 119.7 . . ?
C232 C231 P2 116.7(4) . . ?
C232 C231 C236 119.5(5) . . ?
C236 C231 P2 123.8(4) . . ?
C231 C232 H232 119.9 . . ?
C231 C232 C233 120.2(5) . . ?
C233 C232 H232 119.9 . . ?
C232 C233 H233 119.9 . . ?
C234 C233 C232 120.2(6) . . ?
C234 C233 H233 119.9 . . ?
C233 C234 H234 119.7 . . ?
C233 C234 C235 120.5(6) . . ?
C235 C234 H234 119.7 . . ?
C234 C235 H235 119.9 . . ?
C236 C235 C234 120.3(6) . . ?
C236 C235 H235 119.9 . . ?
C231 C236 H236 120.4 . . ?
C235 C236 C231 119.2(5) . . ?
C235 C236 H236 120.4 . . ?
P3 Cu2 P4 123.72(5) . . ?
N1 Cu2 P3 110.87(14) . . ?
N1 Cu2 P4 104.45(14) . . ?
N1 Cu2 N2 96.76(19) . . ?
N2 Cu2 P3 106.69(13) . . ?
N2 Cu2 P4 111.07(12) . . ?
C311 P3 Cu2 115.95(16) . . ?
C321 P3 Cu2 112.92(15) . . ?
C321 P3 C311 105.4(2) . . ?
C321 P3 C331 102.4(2) . . ?
C331 P3 Cu2 115.55(15) . . ?
C331 P3 C311 103.1(2) . . ?
C411 P4 Cu2 115.78(17) . . ?
C421 P4 Cu2 117.91(18) . . ?
C421 P4 C411 102.2(2) . . ?
C431 P4 Cu2 111.41(17) . . ?
C431 P4 C411 105.5(3) . . ?
C431 P4 C421 102.5(2) . . ?
C1 N1 Cu2 173.0(5) . . ?
C3 N2 Cu2 170.1(5) . . ?
N1 C1 C2 176.2(8) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 177.7(6) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C312 C311 P3 118.2(3) . . ?
C316 C311 P3 122.7(4) . . ?
C316 C311 C312 119.1(4) . . ?
C311 C312 H312 120.0 . . ?
C313 C312 C311 120.0(5) . . ?
C313 C312 H312 120.0 . . ?
C312 C313 H313 119.5 . . ?
C314 C313 C312 120.9(5) . . ?
C314 C313 H313 119.5 . . ?
C313 C314 H314 120.5 . . ?
C315 C314 C313 119.1(5) . . ?
C315 C314 H314 120.5 . . ?
C314 C315 H315 119.4 . . ?
C314 C315 C316 121.1(5) . . ?
C316 C315 H315 119.4 . . ?
C311 C316 C315 119.7(5) . . ?
C311 C316 H316 120.2 . . ?
C315 C316 H316 120.2 . . ?
C322 C321 P3 124.6(4) . . ?
C322 C321 C326 118.5(5) . . ?
C326 C321 P3 116.8(4) . . ?
C321 C322 H322 119.5 . . ?
C321 C322 C323 120.9(6) . . ?
C323 C322 H322 119.5 . . ?
C322 C323 H323 120.9 . . ?
C322 C323 C324 118.2(6) . . ?
C324 C323 H323 120.9 . . ?
C323 C324 H324 119.4 . . ?
C325 C324 C323 121.2(7) . . ?
C325 C324 H324 119.4 . . ?
C324 C325 H325 120.9 . . ?
C324 C325 C326 118.2(7) . . ?
C326 C325 H325 120.9 . . ?
C321 C326 H326 118.7 . . ?
C325 C326 C321 122.7(6) . . ?
C325 C326 H326 118.7 . . ?
C332 C331 P3 122.0(4) . . ?
C332 C331 C336 119.4(4) . . ?
C336 C331 P3 118.6(4) . . ?
C331 C332 H332 120.1 . . ?
C333 C332 C331 119.9(5) . . ?
C333 C332 H332 120.1 . . ?
C332 C333 H333 120.0 . . ?
C334 C333 C332 120.1(5) . . ?
C334 C333 H333 120.0 . . ?
C333 C334 H334 120.3 . . ?
C335 C334 C333 119.5(5) . . ?
C335 C334 H334 120.3 . . ?
C334 C335 H335 119.5 . . ?
C336 C335 C334 121.0(5) . . ?
C336 C335 H335 119.5 . . ?
C331 C336 H336 119.9 . . ?
C335 C336 C331 120.1(5) . . ?
C335 C336 H336 119.9 . . ?
C412 C411 P4 119.3(4) . . ?
C412 C411 C416 117.2(5) . . ?
C416 C411 P4 123.5(4) . . ?
C411 C412 H412 118.7 . . ?
C413 C412 C411 122.6(6) . . ?
C413 C412 H412 118.7 . . ?
C412 C413 H413 119.8 . . ?
C414 C413 C412 120.4(6) . . ?
C414 C413 H413 119.8 . . ?
C413 C414 H414 120.7 . . ?
C413 C414 C415 118.6(6) . . ?
C415 C414 H414 120.7 . . ?
C414 C415 H415 118.8 . . ?
C414 C415 C416 122.4(7) . . ?
C416 C415 H415 118.8 . . ?
C411 C416 H416 120.6 . . ?
C415 C416 C411 118.8(7) . . ?
C415 C416 H416 120.6 . . ?
C422 C421 P4 123.4(5) . . ?
C426 C421 P4 119.1(4) . . ?
C426 C421 C422 117.5(6) . . ?
C421 C422 H422 119.3 . . ?
C423 C422 C421 121.3(6) . . ?
C423 C422 H422 119.3 . . ?
C422 C423 H423 120.0 . . ?
C424 C423 C422 120.0(6) . . ?
C424 C423 H423 120.0 . . ?
C423 C424 H424 119.9 . . ?
C423 C424 C425 120.2(7) . . ?
C425 C424 H424 119.9 . . ?
C424 C425 H425 120.0 . . ?
C426 C425 C424 119.9(7) . . ?
C426 C425 H425 120.0 . . ?
C421 C426 H426 119.5 . . ?
C425 C426 C421 121.0(6) . . ?
C425 C426 H426 119.5 . . ?
C432 C431 P4 117.6(4) . . ?
C436 C431 P4 123.6(5) . . ?
C436 C431 C432 118.4(5) . . ?
C431 C432 H432 118.9 . . ?
C433 C432 C431 122.1(6) . . ?
C433 C432 H432 118.9 . . ?
C432 C433 H433 120.8 . . ?
C432 C433 C434 118.4(7) . . ?
C434 C433 H433 120.8 . . ?
C433 C434 H434 119.9 . . ?
C435 C434 C433 120.2(6) . . ?
C435 C434 H434 119.9 . . ?
C434 C435 H435 119.8 . . ?
C434 C435 C436 120.5(6) . . ?
C436 C435 H435 119.8 . . ?
C431 C436 C435 120.5(6) . . ?
C431 C436 H436 119.8 . . ?
C435 C436 H436 119.8 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
N1S C1S C2S 173.5(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 Mo4 O8 Mo2 -72.0(2) . . . 2_666 ?
Mo3 Mo4 O8 Mo2 73.2(2) . . . 2_666 ?
Mo4 Mo1 O1 Cu1 22.5(4) . . . . ?
Mo4 Mo1 O9 Mo2 19.8(2) . . . . ?
Mo4 Mo3 O6 Cu1 -14.2(4) . . . 2_666 ?
Mo4 Mo3 O11 Mo2 -21.7(2) . . . . ?
O1 Mo1 O9 Mo2 178.76(17) . . . . ?
O2 Mo1 O1 Cu1 121.1(3) . . . . ?
O2 Mo1 O9 Mo2 -73.5(2) . . . . ?
O5 Mo3 O6 Cu1 -112.7(3) . . . 2_666 ?
O5 Mo3 O11 Mo2 71.0(2) . . . . ?
O6 Mo3 O11 Mo2 178.82(17) . . . . ?
O7 Mo4 O8 Mo2 -179.20(16) . . . 2_666 ?
O9 Mo1 O1 Cu1 -132.7(3) . . . . ?
O10 Mo1 O1 Cu1 21.1(3) . . . . ?
O10 Mo1 O9 Mo2 53.5(3) . . . . ?
O10 Mo3 O6 Cu1 58.7(3) 2_666 . . 2_666 ?
O10 Mo3 O11 Mo2 -95.51(17) 2_666 . . . ?
O10 Mo4 O8 Mo2 -74.15(18) . . . 2_666 ?
O11 Mo3 O6 Cu1 142.1(3) . . . 2_666 ?
O12 Mo1 O1 Cu1 -48.9(3) 2_666 . . . ?
O12 Mo1 O9 Mo2 93.95(17) 2_666 . . . ?
O12 Mo3 O6 Cu1 -12.0(3) . . . 2_666 ?
O12 Mo3 O11 Mo2 -56.3(3) . . . . ?
O12 Mo4 O8 Mo2 75.63(18) . . . 2_666 ?
O13 Mo1 O1 Cu1 -43.2(6) . . . . ?
O13 Mo1 O9 Mo2 20.49(16) . . . . ?
O13 Mo3 O6 Cu1 50.4(6) . . . 2_666 ?
O13 Mo3 O11 Mo2 -21.63(16) . . . . ?
O13 Mo4 O8 Mo2 0.76(15) 2_666 . . 2_666 ?
O13 Mo4 O8 Mo2 0.5(4) . . . 2_666 ?
Cu1 P1 C111 C112 -167.8(3) . . . . ?
Cu1 P1 C111 C116 9.9(4) . . . . ?
Cu1 P1 C121 C122 -99.4(4) . . . . ?
Cu1 P1 C121 C126 72.6(4) . . . . ?
Cu1 P1 C131 C132 32.2(4) . . . . ?
Cu1 P1 C131 C136 -146.4(4) . . . . ?
Cu1 P2 C211 C212 144.4(4) . . . . ?
Cu1 P2 C211 C216 -39.9(6) . . . . ?
Cu1 P2 C221 C222 -45.4(4) . . . . ?
Cu1 P2 C221 C226 126.6(4) . . . . ?
Cu1 P2 C231 C232 -24.7(5) . . . . ?
Cu1 P2 C231 C236 155.0(4) . . . . ?
P1 C111 C112 C113 178.4(4) . . . . ?
P1 C111 C116 C115 -178.8(4) . . . . ?
P1 C121 C122 C123 169.9(4) . . . . ?
P1 C121 C126 C125 -171.3(4) . . . . ?
P1 C131 C132 C133 -178.8(4) . . . . ?
P1 C131 C136 C135 178.6(4) . . . . ?
P2 C211 C212 C213 177.0(5) . . . . ?
P2 C211 C216 C215 -175.8(7) . . . . ?
P2 C221 C222 C223 170.9(4) . . . . ?
P2 C221 C226 C225 -171.0(5) . . . . ?
P2 C231 C232 C233 -177.3(5) . . . . ?
P2 C231 C236 C235 177.5(5) . . . . ?
C111 P1 C121 C122 27.7(4) . . . . ?
C111 P1 C121 C126 -160.3(4) . . . . ?
C111 P1 C131 C132 -96.0(4) . . . . ?
C111 P1 C131 C136 85.4(4) . . . . ?
C111 C112 C113 C114 -0.1(8) . . . . ?
C112 C111 C116 C115 -1.0(7) . . . . ?
C112 C113 C114 C115 -0.4(8) . . . . ?
C113 C114 C115 C116 0.2(9) . . . . ?
C114 C115 C116 C111 0.5(8) . . . . ?
C116 C111 C112 C113 0.8(7) . . . . ?
C121 P1 C111 C112 69.3(4) . . . . ?
C121 P1 C111 C116 -113.0(4) . . . . ?
C121 P1 C131 C132 153.9(3) . . . . ?
C121 P1 C131 C136 -24.6(5) . . . . ?
C121 C122 C123 C124 0.9(8) . . . . ?
C122 C121 C126 C125 1.0(7) . . . . ?
C122 C123 C124 C125 1.3(9) . . . . ?
C123 C124 C125 C126 -2.5(9) . . . . ?
C124 C125 C126 C121 1.4(9) . . . . ?
C126 C121 C122 C123 -2.0(8) . . . . ?
C131 P1 C111 C112 -42.0(4) . . . . ?
C131 P1 C111 C116 135.7(4) . . . . ?
C131 P1 C121 C122 137.1(4) . . . . ?
C131 P1 C121 C126 -50.9(4) . . . . ?
C131 C132 C133 C134 0.0(8) . . . . ?
C132 C131 C136 C135 0.1(8) . . . . ?
C132 C133 C134 C135 0.4(9) . . . . ?
C133 C134 C135 C136 -0.5(9) . . . . ?
C134 C135 C136 C131 0.3(9) . . . . ?
C136 C131 C132 C133 -0.2(7) . . . . ?
C211 P2 C221 C222 -167.8(4) . . . . ?
C211 P2 C221 C226 4.3(5) . . . . ?
C211 P2 C231 C232 101.1(4) . . . . ?
C211 P2 C231 C236 -79.2(5) . . . . ?
C211 C212 C213 C214 2.3(12) . . . . ?
C212 C211 C216 C215 0.1(12) . . . . ?
C212 C213 C214 C215 -7.5(16) . . . . ?
C213 C214 C215 C216 9.2(18) . . . . ?
C214 C215 C216 C211 -5.5(16) . . . . ?
C216 C211 C212 C213 1.5(9) . . . . ?
C221 P2 C211 C212 -93.8(5) . . . . ?
C221 P2 C211 C216 81.9(5) . . . . ?
C221 P2 C231 C232 -149.8(4) . . . . ?
C221 P2 C231 C236 29.9(5) . . . . ?
C221 C222 C223 C224 2.7(9) . . . . ?
C222 C221 C226 C225 0.9(8) . . . . ?
C222 C223 C224 C225 -3.0(10) . . . . ?
C223 C224 C225 C226 2.4(11) . . . . ?
C224 C225 C226 C221 -1.3(10) . . . . ?
C226 C221 C222 C223 -1.6(8) . . . . ?
C231 P2 C211 C212 17.5(5) . . . . ?
C231 P2 C211 C216 -166.8(5) . . . . ?
C231 P2 C221 C222 81.3(4) . . . . ?
C231 P2 C221 C226 -106.6(5) . . . . ?
C231 C232 C233 C234 -1.8(10) . . . . ?
C232 C231 C236 C235 -2.8(8) . . . . ?
C232 C233 C234 C235 0.4(11) . . . . ?
C233 C234 C235 C236 -0.2(11) . . . . ?
C234 C235 C236 C231 1.4(10) . . . . ?
C236 C231 C232 C233 3.0(8) . . . . ?
Cu2 P3 C311 C312 42.7(5) . . . . ?
Cu2 P3 C311 C316 -135.8(4) . . . . ?
Cu2 P3 C321 C322 -121.5(4) . . . . ?
Cu2 P3 C321 C326 56.0(4) . . . . ?
Cu2 P3 C331 C332 -144.7(3) . . . . ?
Cu2 P3 C331 C336 36.2(4) . . . . ?
Cu2 P4 C411 C412 44.5(6) . . . . ?
Cu2 P4 C411 C416 -138.1(5) . . . . ?
Cu2 P4 C421 C422 -166.6(3) . . . . ?
Cu2 P4 C421 C426 13.4(5) . . . . ?
Cu2 P4 C431 C432 59.9(5) . . . . ?
Cu2 P4 C431 C436 -113.2(4) . . . . ?
P3 C311 C312 C313 179.4(4) . . . . ?
P3 C311 C316 C315 178.3(4) . . . . ?
P3 C321 C322 C323 177.5(4) . . . . ?
P3 C321 C326 C325 178.2(5) . . . . ?
P3 C331 C332 C333 -178.9(4) . . . . ?
P3 C331 C336 C335 178.0(4) . . . . ?
P4 C411 C412 C413 176.8(5) . . . . ?
P4 C411 C416 C415 -177.1(5) . . . . ?
P4 C421 C422 C423 -179.9(4) . . . . ?
P4 C421 C426 C425 179.4(5) . . . . ?
P4 C431 C432 C433 -173.9(5) . . . . ?
P4 C431 C436 C435 172.3(4) . . . . ?
C311 P3 C321 C322 6.1(5) . . . . ?
C311 P3 C321 C326 -176.5(4) . . . . ?
C311 P3 C331 C332 87.8(4) . . . . ?
C311 P3 C331 C336 -91.3(4) . . . . ?
C311 C312 C313 C314 3.4(9) . . . . ?
C312 C311 C316 C315 -0.2(8) . . . . ?
C312 C313 C314 C315 -2.6(9) . . . . ?
C313 C314 C315 C316 0.4(9) . . . . ?
C314 C315 C316 C311 1.0(9) . . . . ?
C316 C311 C312 C313 -1.9(8) . . . . ?
C321 P3 C311 C312 -83.0(4) . . . . ?
C321 P3 C311 C316 98.5(5) . . . . ?
C321 P3 C331 C332 -21.5(4) . . . . ?
C321 P3 C331 C336 159.4(4) . . . . ?
C321 C322 C323 C324 3.5(9) . . . . ?
C322 C321 C326 C325 -4.2(8) . . . . ?
C322 C323 C324 C325 -3.5(10) . . . . ?
C323 C324 C325 C326 -0.2(10) . . . . ?
C324 C325 C326 C321 4.2(9) . . . . ?
C326 C321 C322 C323 0.1(8) . . . . ?
C331 P3 C311 C312 170.0(4) . . . . ?
C331 P3 C311 C316 -8.5(5) . . . . ?
C331 P3 C321 C322 113.7(4) . . . . ?
C331 P3 C321 C326 -68.9(4) . . . . ?
C331 C332 C333 C334 0.4(7) . . . . ?
C332 C331 C336 C335 -1.1(7) . . . . ?
C332 C333 C334 C335 -0.2(7) . . . . ?
C333 C334 C335 C336 -0.8(8) . . . . ?
C334 C335 C336 C331 1.4(7) . . . . ?
C336 C331 C332 C333 0.2(7) . . . . ?
C411 P4 C421 C422 -38.4(5) . . . . ?
C411 P4 C421 C426 141.6(4) . . . . ?
C411 P4 C431 C432 -66.5(5) . . . . ?
C411 P4 C431 C436 120.5(5) . . . . ?
C411 C412 C413 C414 0.3(11) . . . . ?
C412 C411 C416 C415 0.3(10) . . . . ?
C412 C413 C414 C415 0.6(11) . . . . ?
C413 C414 C415 C416 -1.1(12) . . . . ?
C414 C415 C416 C411 0.6(12) . . . . ?
C416 C411 C412 C413 -0.8(10) . . . . ?
C421 P4 C411 C412 -85.0(5) . . . . ?
C421 P4 C411 C416 92.4(6) . . . . ?
C421 P4 C431 C432 -173.1(4) . . . . ?
C421 P4 C431 C436 13.8(5) . . . . ?
C421 C422 C423 C424 1.2(9) . . . . ?
C422 C421 C426 C425 -0.6(9) . . . . ?
C422 C423 C424 C425 -1.9(10) . . . . ?
C423 C424 C425 C426 1.4(10) . . . . ?
C424 C425 C426 C421 -0.1(10) . . . . ?
C426 C421 C422 C423 0.1(8) . . . . ?
C431 P4 C411 C412 168.2(5) . . . . ?
C431 P4 C411 C416 -14.4(6) . . . . ?
C431 P4 C421 C422 70.7(4) . . . . ?
C431 P4 C421 C426 -109.3(5) . . . . ?
C431 C432 C433 C434 0.8(10) . . . . ?
C432 C431 C436 C435 -0.7(8) . . . . ?
C432 C433 C434 C435 -0.1(10) . . . . ?
C433 C434 C435 C436 -1.1(9) . . . . ?
C434 C435 C436 C431 1.5(8) . . . . ?
C436 C431 C432 C433 -0.4(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.908 0.000 0.000 1243.9 228.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_w_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2355796'
loop_
_audit_author_name
_audit_author_address
'Longsheng Wang'
;HuBei University of Technology
China
;
_audit_update_record             
;
2024-07-01 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_audit_creation_date             2024-06-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C104 H94 Ag4 Mo8 N2 O26 P8, 2(C H2 Cl2), 2(C2 H3 N)'
_chemical_formula_sum            'C110 H104 Ag4 Cl4 Mo8 N4 O26 P8'
_chemical_formula_weight         3486.53
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.2157 2.1595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.0782 3.3823 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   23.7515(8)
_cell_length_b                   17.9116(6)
_cell_length_c                   33.5518(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14273.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      56.123
_cell_measurement_theta_min      3.434
_shelx_estimated_absorpt_T_max   0.285
_shelx_estimated_absorpt_T_min   0.185
_exptl_absorpt_coefficient_mu    7.975
_exptl_absorpt_correction_T_max  0.285
_exptl_absorpt_correction_T_min  0.185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'blessing, Acta Cryst. 1995(A51) 33-38'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6848
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            136260
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.325
_diffrn_reflns_theta_min         3.238
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.966
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                24205
_reflns_number_total             26085
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.599
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.498(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1290
_refine_ls_number_reflns         26085
_refine_ls_number_restraints     500
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0821P)²+60.0424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1396
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.502(12)
 0.498(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C1S-Cl1S = C1S-Cl2S
 1.78 with sigma of 0.01
 C2S-Cl3S = C2S-Cl4S
 1.78 with sigma of 0.01
 C11-C12 = C13-C14 = C3S-C4S = C5S-C6S
 1.45 with sigma of 0.01
4. Rigid bond restraints
 C11, C12, C13, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1S, Cl1S, Cl2S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2S, Cl3S, Cl4S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, P1, C1, P2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C111, C112, C113, C114, C115, C116
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C621, C622, C623, C624, C625, C626
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C11 \\sim C12 \\sim C13 \\sim C14: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C1S \\sim Cl1S \\sim Cl2S: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C2S \\sim Cl3S \\sim Cl4S: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C1 \\sim P1 \\sim P2: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C621 \\sim C622 \\sim C623 \\sim C624 \\sim C625 \\sim C626: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C123) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C1S) \\sim Ueq, Uanis(Cl1S) \\sim Ueq, Uanis(Cl2S) \\sim Ueq, Uanis(C1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2S) \\sim Ueq, Uanis(Cl3S) \\sim Ueq, Uanis(Cl4S) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O20)
\\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(C812) \\sim Ueq, Uanis(C311) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C211) \\sim Ueq, Uanis(C715) \\sim Ueq, Uanis(C725) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C111) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq,
Uanis(C114) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C116) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C311) \\sim Ueq, Uanis(C312) \\sim Ueq, Uanis(C313) \\sim Ueq,
Uanis(C314) \\sim Ueq, Uanis(C315) \\sim Ueq, Uanis(C316) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C321) \\sim Ueq, Uanis(C322) \\sim Ueq, Uanis(C323) \\sim Ueq,
Uanis(C324) \\sim Ueq, Uanis(C325) \\sim Ueq, Uanis(C326) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C411) \\sim Ueq, Uanis(C412) \\sim Ueq, Uanis(C413) \\sim Ueq,
Uanis(C414) \\sim Ueq, Uanis(C415) \\sim Ueq, Uanis(C416) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C511) \\sim Ueq, Uanis(C512) \\sim Ueq, Uanis(C513) \\sim Ueq,
Uanis(C514) \\sim Ueq, Uanis(C515) \\sim Ueq, Uanis(C516) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C621) \\sim Ueq, Uanis(C622) \\sim Ueq, Uanis(C623) \\sim Ueq,
Uanis(C624) \\sim Ueq, Uanis(C625) \\sim Ueq, Uanis(C626) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C1S(H1SA,H1SB), C2S(H2SA,
 H2SB)
6.b Aromatic/amide H refined with riding coordinates:
 C112(H112), C113(H113), C114(H114), C115(H115), C116(H116), C122(H122),
 C123(H123), C124(H124), C125(H125), C126(H126), C212(H212), C213(H213),
 C214(H214), C215(H215), C216(H216), C222(H222), C223(H223), C224(H224),
 C225(H225), C226(H226), C312(H312), C313(H313), C314(H314), C315(H315),
 C316(H316), C322(H322), C323(H323), C324(H324), C325(H325), C326(H326),
 C412(H412), C413(H413), C414(H414), C415(H415), C416(H416), C422(H422),
 C423(H423), C424(H424), C425(H425), C426(H426), C512(H512), C513(H513),
 C514(H514), C515(H515), C516(H516), C522(H522), C523(H523), C524(H524),
 C525(H525), C526(H526), C612(H612), C613(H613), C614(H614), C615(H615),
 C616(H616), C622(H622), C623(H623), C624(H624), C625(H625), C626(H626),
 C712(H712), C713(H713), C714(H714), C715(H715), C716(H716), C722(H722),
 C723(H723), C724(H724), C725(H725), C726(H726), C812(H812), C813(H813),
 C814(H814), C815(H815), C816(H816), C822(H822), C823(H823), C824(H824),
 C825(H825), C826(H826)
6.c Fitted hexagon refined as free rotating group:
 C111(C112,C113,C114,C115,C116), C121(C122,C123,C124,C125,C126), C211(C212,
 C213,C214,C215,C216), C221(C222,C223,C224,C225,C226), C311(C312,C313,C314,C315,
 C316), C321(C322,C323,C324,C325,C326), C411(C412,C413,C414,C415,C416),
 C421(C422,C423,C424,C425,C426), C511(C512,C513,C514,C515,C516), C521(C522,C523,
 C524,C525,C526), C611(C612,C613,C614,C615,C616), C621(C622,C623,C624,C625,
 C626), C711(C712,C713,C714,C715,C716), C721(C722,C723,C724,C725,C726),
 C811(C812,C813,C814,C815,C816), C821(C822,C823,C824,C825,C826)
6.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C4S(H4SA,H4SB,H4SC), C6S(H6SA,H6SB,
 H6SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.53240(3) 0.71186(5) 0.61404(3) 0.02246(19) Uani 1 1 d . . . . .
Ag2 Ag 0.59567(4) 0.58872(5) 0.56936(3) 0.02334(19) Uani 1 1 d . . . . .
Ag3 Ag 0.15097(4) 0.41109(5) 0.42672(3) 0.02412(19) Uani 1 1 d . . . . .
Ag4 Ag 0.21161(3) 0.28220(5) 0.38562(3) 0.02256(19) Uani 1 1 d . . . . .
P1 P 0.57827(11) 0.80174(16) 0.56999(10) 0.0220(6) Uani 1 1 d . U . . .
P2 P 0.64509(11) 0.68136(16) 0.52903(10) 0.0208(6) Uani 1 1 d . U . . .
P3 P 0.55214(12) 0.64435(16) 0.67527(9) 0.0196(6) Uani 1 1 d . . . . .
P4 P 0.61420(13) 0.51992(16) 0.62993(9) 0.0217(6) Uani 1 1 d . . . . .
P5 P 0.09982(12) 0.32304(17) 0.46848(10) 0.0244(7) Uani 1 1 d . . . . .
P6 P 0.16493(13) 0.19675(16) 0.43079(10) 0.0237(6) Uani 1 1 d . . . . .
P7 P 0.13579(13) 0.47434(18) 0.36241(10) 0.0262(7) Uani 1 1 d . . . . .
P8 P 0.19278(12) 0.34246(17) 0.32087(9) 0.0224(6) Uani 1 1 d . . . . .
Mo1 Mo 0.41911(4) 0.59951(5) 0.55376(3) 0.0196(2) Uani 1 1 d . . . . .
Mo2 Mo 0.49276(3) 0.47161(5) 0.49756(3) 0.01778(19) Uani 1 1 d . . . . .
Mo3 Mo 0.29831(4) 0.54469(6) 0.59003(3) 0.0242(2) Uani 1 1 d . . . . .
Mo4 Mo 0.37223(3) 0.41922(5) 0.53054(3) 0.01641(19) Uani 1 1 d . . . . .
Mo5 Mo 0.37703(4) 0.57880(5) 0.46440(3) 0.01749(19) Uani 1 1 d . . . . .
Mo6 Mo 0.45017(4) 0.45072(6) 0.40599(3) 0.0238(2) Uani 1 1 d . . . . .
Mo7 Mo 0.25660(3) 0.52819(5) 0.49754(3) 0.01812(19) Uani 1 1 d . . . . .
Mo8 Mo 0.32815(3) 0.39785(5) 0.44136(3) 0.01702(19) Uani 1 1 d . . . . .
O1 O 0.4852(3) 0.6111(4) 0.5744(3) 0.0254(19) Uani 1 1 d . . . . .
O2 O 0.3931(3) 0.6871(4) 0.5488(3) 0.029(2) Uani 1 1 d . . . . .
O3 O 0.5105(3) 0.3794(5) 0.5004(3) 0.0260(19) Uani 1 1 d . . . . .
O4 O 0.5493(3) 0.5158(5) 0.5175(2) 0.0249(18) Uani 1 1 d . . . . .
O5 O 0.2765(3) 0.6337(5) 0.5891(3) 0.037(2) Uani 1 1 d . U . . .
O6 O 0.2765(5) 0.5121(7) 0.6346(3) 0.051(3) Uani 1 1 d . . . . .
O7 O 0.3369(3) 0.4322(5) 0.5756(2) 0.0249(18) Uani 1 1 d . . . . .
O8 O 0.3933(3) 0.3306(4) 0.5317(3) 0.0257(18) Uani 1 1 d . . . . .
O9 O 0.4125(3) 0.5651(4) 0.4172(2) 0.0235(18) Uani 1 1 d . . . . .
O10 O 0.3531(3) 0.6693(4) 0.4617(3) 0.030(2) Uani 1 1 d . . . . .
O11 O 0.4751(4) 0.3601(5) 0.4080(3) 0.035(2) Uani 1 1 d . . . . .
O12 O 0.4723(4) 0.4818(6) 0.3593(3) 0.038(2) Uani 1 1 d . . . . .
O13 O 0.2004(3) 0.4839(4) 0.4740(3) 0.027(2) Uani 1 1 d . . . . .
O14 O 0.2393(3) 0.6199(5) 0.4973(3) 0.0280(19) Uani 1 1 d . . . . .
O15 O 0.3551(4) 0.3093(4) 0.4457(3) 0.030(2) Uani 1 1 d . . . . .
O16 O 0.2629(3) 0.3865(4) 0.4188(2) 0.0195(16) Uani 1 1 d . U . . .
O17 O 0.3768(3) 0.5634(5) 0.5974(3) 0.0249(18) Uani 1 1 d . . . . .
O18 O 0.5032(3) 0.4945(5) 0.4423(2) 0.0241(18) Uani 1 1 d . . . . .
O19 O 0.2459(3) 0.5056(4) 0.5520(2) 0.0201(16) Uani 1 1 d . U . . .
O20 O 0.3709(3) 0.4315(5) 0.3968(2) 0.0222(18) Uani 1 1 d . U . . .
O21 O 0.4409(3) 0.4732(4) 0.5435(2) 0.0141(15) Uani 1 1 d . . . . .
O22 O 0.4439(3) 0.5865(4) 0.4970(2) 0.0173(16) Uani 1 1 d . . . . .
O23 O 0.3052(3) 0.4124(4) 0.4970(2) 0.0175(16) Uani 1 1 d . . . . .
O24 O 0.3087(3) 0.5239(4) 0.4498(2) 0.0170(16) Uani 1 1 d . . . . .
O25 O 0.3447(3) 0.5486(4) 0.5220(2) 0.0181(16) Uani 1 1 d . . . . .
O26 O 0.4035(3) 0.4506(4) 0.4725(2) 0.0225(17) Uani 1 1 d . . . . .
N1 N 0.4410(6) 0.7673(7) 0.6285(4) 0.045(3) Uani 1 1 d . . . . .
N2 N 0.3026(5) 0.2246(8) 0.3691(4) 0.041(3) Uani 1 1 d . . . . .
C1 C 0.6480(4) 0.7737(6) 0.5528(4) 0.017(2) Uani 1 1 d . U . . .
H1A H 0.6743 0.7721 0.5757 0.021 Uiso 1 1 calc R U . . .
H1B H 0.6624 0.8109 0.5335 0.021 Uiso 1 1 calc R U . . .
C2 C 0.6152(5) 0.5837(6) 0.6736(4) 0.023(3) Uani 1 1 d . . . . .
H2A H 0.6172 0.5538 0.6983 0.028 Uiso 1 1 calc R U . . .
H2B H 0.6494 0.6154 0.6723 0.028 Uiso 1 1 calc R U . . .
C3 C 0.0959(5) 0.2292(6) 0.4477(4) 0.027(3) Uani 1 1 d . . . . .
H3A H 0.0694 0.2290 0.4249 0.033 Uiso 1 1 calc R U . . .
H3B H 0.0812 0.1945 0.4681 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1335(5) 0.4084(7) 0.3210(4) 0.024(3) Uani 1 1 d . . . . .
H4A H 0.1336 0.4366 0.2956 0.029 Uiso 1 1 calc R U . . .
H4B H 0.0979 0.3799 0.3223 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3931(5) 0.7741(9) 0.6289(5) 0.044(4) Uani 1 1 d D U . . .
C12 C 0.3311(6) 0.7833(12) 0.6269(8) 0.080(6) Uani 1 1 d D U . . .
H12A H 0.3178 0.8082 0.6512 0.119 Uiso 1 1 calc R U . . .
H12B H 0.3132 0.7341 0.6246 0.119 Uiso 1 1 calc R U . . .
H12C H 0.3212 0.8136 0.6036 0.119 Uiso 1 1 calc R U . . .
C13 C 0.3498(6) 0.2157(9) 0.3741(5) 0.048(4) Uani 1 1 d D U . . .
C14 C 0.4094(6) 0.2104(11) 0.3786(6) 0.064(5) Uani 1 1 d D U . . .
H14A H 0.4210 0.2375 0.4026 0.096 Uiso 1 1 calc R U . . .
H14B H 0.4279 0.2323 0.3552 0.096 Uiso 1 1 calc R U . . .
H14C H 0.4202 0.1578 0.3810 0.096 Uiso 1 1 calc R U . . .
C111 C 0.5902(4) 0.8891(4) 0.5962(3) 0.036(3) Uani 1 1 d G U . . .
C112 C 0.5546(4) 0.9056(5) 0.6279(3) 0.050(3) Uani 1 1 d G U . . .
H112 H 0.5271 0.8704 0.6361 0.060 Uiso 1 1 calc R U . . .
C113 C 0.5594(4) 0.9736(5) 0.6476(3) 0.059(3) Uani 1 1 d G U . . .
H113 H 0.5351 0.9849 0.6692 0.071 Uiso 1 1 calc R U . . .
C114 C 0.5997(4) 1.0251(4) 0.6355(3) 0.053(3) Uani 1 1 d G U . . .
H114 H 0.6030 1.0716 0.6490 0.064 Uiso 1 1 calc R U . . .
C115 C 0.6353(4) 1.0086(4) 0.6038(3) 0.046(3) Uani 1 1 d G U . . .
H115 H 0.6629 1.0438 0.5956 0.055 Uiso 1 1 calc R U . . .
C116 C 0.6306(4) 0.9406(5) 0.5842(3) 0.039(3) Uani 1 1 d G U . . .
H116 H 0.6549 0.9293 0.5625 0.046 Uiso 1 1 calc R U . . .
C121 C 0.5414(3) 0.8267(4) 0.5238(2) 0.023(3) Uani 1 1 d G . . . .
C122 C 0.5663(3) 0.8679(5) 0.4934(3) 0.035(3) Uani 1 1 d G . . . .
H122 H 0.6028 0.8884 0.4971 0.042 Uiso 1 1 calc R U . . .
C123 C 0.5377(4) 0.8789(5) 0.4578(2) 0.046(4) Uani 1 1 d G U . . .
H123 H 0.5547 0.9071 0.4370 0.055 Uiso 1 1 calc R U . . .
C124 C 0.4843(4) 0.8488(6) 0.4525(2) 0.049(4) Uani 1 1 d G . . . .
H124 H 0.4648 0.8564 0.4281 0.059 Uiso 1 1 calc R U . . .
C125 C 0.4594(3) 0.8077(5) 0.4829(3) 0.046(4) Uani 1 1 d G . . . .
H125 H 0.4229 0.7871 0.4793 0.055 Uiso 1 1 calc R U . . .
C126 C 0.4880(3) 0.7967(5) 0.5186(2) 0.035(3) Uani 1 1 d G . . . .
H126 H 0.4710 0.7685 0.5393 0.042 Uiso 1 1 calc R U . . .
C211 C 0.7185(2) 0.6520(4) 0.5232(3) 0.024(3) Uani 1 1 d G U . . .
C212 C 0.7655(3) 0.6968(3) 0.5292(3) 0.038(3) Uani 1 1 d G . . . .
H212 H 0.7609 0.7480 0.5358 0.045 Uiso 1 1 calc R U . . .
C213 C 0.8192(3) 0.6667(5) 0.5255(4) 0.049(4) Uani 1 1 d G . . . .
H213 H 0.8513 0.6974 0.5297 0.058 Uiso 1 1 calc R U . . .
C214 C 0.8259(3) 0.5918(5) 0.5158(4) 0.063(5) Uani 1 1 d G . . . .
H214 H 0.8626 0.5713 0.5133 0.076 Uiso 1 1 calc R U . . .
C215 C 0.7789(4) 0.5470(4) 0.5098(4) 0.060(6) Uani 1 1 d G . . . .
H215 H 0.7835 0.4958 0.5031 0.072 Uiso 1 1 calc R U . . .
C216 C 0.7252(3) 0.5771(4) 0.5134(4) 0.047(4) Uani 1 1 d G . . . .
H216 H 0.6931 0.5464 0.5093 0.057 Uiso 1 1 calc R U . . .
C221 C 0.6234(3) 0.6982(4) 0.47721(19) 0.021(2) Uani 1 1 d G . . . .
C222 C 0.6559(3) 0.7376(5) 0.4500(3) 0.036(3) Uani 1 1 d G . . . .
H222 H 0.6914 0.7572 0.4578 0.043 Uiso 1 1 calc R U . . .
C223 C 0.6365(4) 0.7484(5) 0.4113(2) 0.034(3) Uani 1 1 d G . . . .
H223 H 0.6588 0.7753 0.3927 0.040 Uiso 1 1 calc R U . . .
C224 C 0.5846(4) 0.7197(5) 0.3999(2) 0.059(5) Uani 1 1 d G . . . .
H224 H 0.5713 0.7271 0.3735 0.070 Uiso 1 1 calc R U . . .
C225 C 0.5520(3) 0.6803(5) 0.4271(3) 0.037(3) Uani 1 1 d G . . . .
H225 H 0.5165 0.6607 0.4193 0.045 Uiso 1 1 calc R U . . .
C226 C 0.5714(3) 0.6695(4) 0.4658(2) 0.037(3) Uani 1 1 d G . . . .
H226 H 0.5492 0.6426 0.4844 0.044 Uiso 1 1 calc R U . . .
C311 C 0.5011(3) 0.5819(4) 0.6977(2) 0.022(2) Uani 1 1 d G U . . .
C312 C 0.4574(3) 0.5567(4) 0.67363(19) 0.029(3) Uani 1 1 d G U . . .
H312 H 0.4535 0.5753 0.6473 0.035 Uiso 1 1 calc R U . . .
C313 C 0.4195(3) 0.5043(5) 0.6882(3) 0.050(4) Uani 1 1 d G U . . .
H313 H 0.3896 0.4870 0.6717 0.060 Uiso 1 1 calc R U . . .
C314 C 0.4252(3) 0.4771(4) 0.7268(3) 0.038(3) Uani 1 1 d G U . . .
H314 H 0.3993 0.4412 0.7367 0.045 Uiso 1 1 calc R U . . .
C315 C 0.4689(4) 0.5023(5) 0.7508(2) 0.044(4) Uani 1 1 d G U . . .
H315 H 0.4729 0.4837 0.7772 0.053 Uiso 1 1 calc R U . . .
C316 C 0.5069(3) 0.5547(5) 0.7363(2) 0.034(3) Uani 1 1 d G U . . .
H316 H 0.5368 0.5719 0.7527 0.041 Uiso 1 1 calc R U . . .
C321 C 0.5692(4) 0.7121(4) 0.7143(2) 0.030(3) Uani 1 1 d G U . . .
C322 C 0.5353(4) 0.7751(5) 0.7171(3) 0.046(4) Uani 1 1 d G U . . .
H322 H 0.5041 0.7810 0.6996 0.056 Uiso 1 1 calc R U . . .
C323 C 0.5469(4) 0.8295(4) 0.7455(3) 0.053(4) Uani 1 1 d G U . . .
H323 H 0.5237 0.8726 0.7474 0.063 Uiso 1 1 calc R U . . .
C324 C 0.5925(5) 0.8208(5) 0.7711(3) 0.059(5) Uani 1 1 d G U . . .
H324 H 0.6005 0.8580 0.7905 0.071 Uiso 1 1 calc R U . . .
C325 C 0.6264(4) 0.7578(6) 0.7683(3) 0.049(4) Uani 1 1 d G U . . .
H325 H 0.6576 0.7519 0.7857 0.059 Uiso 1 1 calc R U . . .
C326 C 0.6148(4) 0.7034(5) 0.7399(3) 0.042(3) Uani 1 1 d G U . . .
H326 H 0.6379 0.6604 0.7379 0.051 Uiso 1 1 calc R U . . .
C411 C 0.6849(3) 0.4808(4) 0.6355(3) 0.029(3) Uani 1 1 d G U . . .
C412 C 0.6944(3) 0.4106(4) 0.6519(3) 0.036(3) Uani 1 1 d G U . . .
H412 H 0.6635 0.3794 0.6586 0.043 Uiso 1 1 calc R U . . .
C413 C 0.7491(4) 0.3861(4) 0.6585(3) 0.048(4) Uani 1 1 d G U . . .
H413 H 0.7556 0.3381 0.6697 0.058 Uiso 1 1 calc R U . . .
C414 C 0.7944(3) 0.4317(6) 0.6487(3) 0.050(4) Uani 1 1 d G U . . .
H414 H 0.8318 0.4149 0.6532 0.061 Uiso 1 1 calc R U . . .
C415 C 0.7849(3) 0.5019(6) 0.6324(4) 0.057(5) Uani 1 1 d G U . . .
H415 H 0.8159 0.5331 0.6257 0.068 Uiso 1 1 calc R U . . .
C416 C 0.7302(4) 0.5264(4) 0.6258(3) 0.053(4) Uani 1 1 d G U . . .
H416 H 0.7237 0.5744 0.6146 0.063 Uiso 1 1 calc R U . . .
C421 C 0.5653(3) 0.4452(4) 0.6403(2) 0.033(3) Uani 1 1 d G . . . .
C422 C 0.5340(4) 0.4181(4) 0.6084(2) 0.031(3) Uani 1 1 d G . . . .
H422 H 0.5380 0.4401 0.5828 0.037 Uiso 1 1 calc R U . . .
C423 C 0.4970(4) 0.3590(5) 0.6140(3) 0.055(4) Uani 1 1 d G . . . .
H423 H 0.4756 0.3405 0.5921 0.066 Uiso 1 1 calc R U . . .
C424 C 0.4912(4) 0.3269(4) 0.6514(3) 0.049(4) Uani 1 1 d G . . . .
H424 H 0.4658 0.2864 0.6553 0.059 Uiso 1 1 calc R U . . .
C425 C 0.5224(4) 0.3539(5) 0.6834(2) 0.042(3) Uani 1 1 d G . . . .
H425 H 0.5184 0.3319 0.7090 0.051 Uiso 1 1 calc R U . . .
C426 C 0.5595(4) 0.4130(5) 0.6778(2) 0.032(3) Uani 1 1 d G . . . .
H426 H 0.5808 0.4315 0.6996 0.038 Uiso 1 1 calc R U . . .
C511 C 0.0268(3) 0.3509(5) 0.4719(3) 0.035(3) Uani 1 1 d G U . . .
C512 C -0.0165(3) 0.2997(4) 0.4772(3) 0.036(3) Uani 1 1 d G U . . .
H512 H -0.0085 0.2478 0.4779 0.043 Uiso 1 1 calc R U . . .
C513 C -0.0717(3) 0.3246(5) 0.4815(3) 0.044(4) Uani 1 1 d G U . . .
H513 H -0.1013 0.2896 0.4851 0.053 Uiso 1 1 calc R U . . .
C514 C -0.0834(3) 0.4006(5) 0.4805(4) 0.051(4) Uani 1 1 d G U . . .
H514 H -0.1210 0.4176 0.4834 0.061 Uiso 1 1 calc R U . . .
C515 C -0.0400(4) 0.4517(4) 0.4752(4) 0.059(5) Uani 1 1 d G U . . .
H515 H -0.0480 0.5037 0.4745 0.071 Uiso 1 1 calc R U . . .
C516 C 0.0151(3) 0.4269(4) 0.4709(4) 0.049(4) Uani 1 1 d G U . . .
H516 H 0.0447 0.4618 0.4673 0.059 Uiso 1 1 calc R U . . .
C521 C 0.1240(3) 0.3117(5) 0.5191(2) 0.031(3) Uani 1 1 d G . . . .
C522 C 0.1785(3) 0.3336(5) 0.5285(2) 0.030(3) Uani 1 1 d G . . . .
H522 H 0.2019 0.3553 0.5087 0.035 Uiso 1 1 calc R U . . .
C523 C 0.1989(3) 0.3238(5) 0.5670(3) 0.050(4) Uani 1 1 d G . . . .
H523 H 0.2362 0.3388 0.5735 0.060 Uiso 1 1 calc R U . . .
C524 C 0.1647(4) 0.2920(6) 0.5961(2) 0.047(4) Uani 1 1 d G . . . .
H524 H 0.1786 0.2853 0.6224 0.056 Uiso 1 1 calc R U . . .
C525 C 0.1102(4) 0.2701(6) 0.5866(2) 0.047(4) Uani 1 1 d G . . . .
H525 H 0.0868 0.2484 0.6065 0.056 Uiso 1 1 calc R U . . .
C526 C 0.0898(3) 0.2800(6) 0.5482(3) 0.051(4) Uani 1 1 d G . . . .
H526 H 0.0525 0.2650 0.5417 0.061 Uiso 1 1 calc R U . . .
C611 C 0.2008(3) 0.1722(5) 0.4762(2) 0.034(3) Uani 1 1 d G . . . .
C612 C 0.1735(3) 0.1338(6) 0.5066(3) 0.052(4) Uani 1 1 d G . . . .
H612 H 0.1357 0.1176 0.5031 0.063 Uiso 1 1 calc R U . . .
C613 C 0.2015(5) 0.1191(6) 0.5422(3) 0.056(5) Uani 1 1 d G . . . .
H613 H 0.1828 0.0929 0.5629 0.067 Uiso 1 1 calc R U . . .
C614 C 0.2567(4) 0.1428(7) 0.5473(2) 0.061(5) Uani 1 1 d G . . . .
H614 H 0.2758 0.1328 0.5716 0.073 Uiso 1 1 calc R U . . .
C615 C 0.2840(3) 0.1812(6) 0.5169(3) 0.056(5) Uani 1 1 d G . . . .
H615 H 0.3217 0.1974 0.5204 0.067 Uiso 1 1 calc R U . . .
C616 C 0.2560(3) 0.1959(5) 0.4814(3) 0.036(3) Uani 1 1 d G . . . .
H616 H 0.2747 0.2221 0.4606 0.043 Uiso 1 1 calc R U . . .
C621 C 0.1512(5) 0.1079(5) 0.4056(3) 0.043(3) Uani 1 1 d G U . . .
C622 C 0.1494(6) 0.0398(6) 0.4254(3) 0.067(4) Uani 1 1 d G U . . .
H622 H 0.1580 0.0373 0.4531 0.081 Uiso 1 1 calc R U . . .
C623 C 0.1352(6) -0.0248(5) 0.4048(4) 0.073(4) Uani 1 1 d G U . . .
H623 H 0.1341 -0.0714 0.4183 0.088 Uiso 1 1 calc R U . . .
C624 C 0.1228(6) -0.0213(5) 0.3643(4) 0.079(4) Uani 1 1 d G U . . .
H624 H 0.1131 -0.0654 0.3502 0.095 Uiso 1 1 calc R U . . .
C625 C 0.1245(6) 0.0468(7) 0.3445(3) 0.069(4) Uani 1 1 d G U . . .
H625 H 0.1160 0.0493 0.3169 0.083 Uiso 1 1 calc R U . . .
C626 C 0.1387(5) 0.1114(5) 0.3652(3) 0.057(3) Uani 1 1 d G U . . .
H626 H 0.1399 0.1580 0.3517 0.069 Uiso 1 1 calc R U . . .
C711 C 0.1863(4) 0.5460(5) 0.3483(3) 0.033(3) Uani 1 1 d G . . . .
C712 C 0.1879(4) 0.5761(5) 0.3101(3) 0.056(4) Uani 1 1 d G . . . .
H712 H 0.1623 0.5591 0.2904 0.067 Uiso 1 1 calc R U . . .
C713 C 0.2270(4) 0.6312(6) 0.3009(2) 0.051(4) Uani 1 1 d G . . . .
H713 H 0.2281 0.6518 0.2748 0.061 Uiso 1 1 calc R U . . .
C714 C 0.2644(4) 0.6562(5) 0.3298(3) 0.056(5) Uani 1 1 d G . . . .
H714 H 0.2911 0.6939 0.3235 0.067 Uiso 1 1 calc R U . . .
C715 C 0.2628(4) 0.6261(5) 0.3680(3) 0.044(4) Uani 1 1 d G U . . .
H715 H 0.2884 0.6432 0.3877 0.052 Uiso 1 1 calc R U . . .
C716 C 0.2237(4) 0.5710(5) 0.3772(2) 0.051(4) Uani 1 1 d G . . . .
H716 H 0.2226 0.5504 0.4033 0.061 Uiso 1 1 calc R U . . .
C721 C 0.0676(3) 0.5182(5) 0.3570(3) 0.035(3) Uani 1 1 d G . . . .
C722 C 0.0609(4) 0.5915(5) 0.3442(3) 0.051(4) Uani 1 1 d G . . . .
H722 H 0.0931 0.6217 0.3394 0.061 Uiso 1 1 calc R U . . .
C723 C 0.0073(5) 0.6205(5) 0.3385(4) 0.073(6) Uani 1 1 d G . . . .
H723 H 0.0027 0.6706 0.3297 0.087 Uiso 1 1 calc R U . . .
C724 C -0.0398(3) 0.5763(7) 0.3455(4) 0.063(5) Uani 1 1 d G . . . .
H724 H -0.0764 0.5962 0.3416 0.075 Uiso 1 1 calc R U . . .
C725 C -0.0331(3) 0.5030(6) 0.3583(4) 0.066(5) Uani 1 1 d G U . . .
H725 H -0.0653 0.4728 0.3632 0.079 Uiso 1 1 calc R U . . .
C726 C 0.0205(4) 0.4740(5) 0.3641(4) 0.058(5) Uani 1 1 d G . . . .
H726 H 0.0250 0.4239 0.3728 0.070 Uiso 1 1 calc R U . . .
C811 C 0.1759(3) 0.2729(4) 0.2837(3) 0.026(3) Uani 1 1 d G . . . .
C812 C 0.1325(4) 0.2811(5) 0.2563(3) 0.051(4) Uani 1 1 d G U . . .
H812 H 0.1107 0.3256 0.2560 0.061 Uiso 1 1 calc R U . . .
C813 C 0.1210(4) 0.2243(6) 0.2293(3) 0.065(5) Uani 1 1 d G . . . .
H813 H 0.0913 0.2299 0.2105 0.077 Uiso 1 1 calc R U . . .
C814 C 0.1529(5) 0.1593(5) 0.2297(3) 0.062(5) Uani 1 1 d G . . . .
H814 H 0.1450 0.1204 0.2112 0.075 Uiso 1 1 calc R U . . .
C815 C 0.1963(5) 0.1511(5) 0.2571(3) 0.081(7) Uani 1 1 d G . . . .
H815 H 0.2181 0.1066 0.2574 0.097 Uiso 1 1 calc R U . . .
C816 C 0.2078(4) 0.2079(5) 0.2841(3) 0.039(3) Uani 1 1 d G . . . .
H816 H 0.2375 0.2023 0.3029 0.047 Uiso 1 1 calc R U . . .
C821 C 0.2499(3) 0.3965(4) 0.2964(2) 0.026(3) Uani 1 1 d G . . . .
C822 C 0.2437(3) 0.4234(5) 0.2578(2) 0.034(3) Uani 1 1 d G . . . .
H822 H 0.2125 0.4081 0.2420 0.041 Uiso 1 1 calc R U . . .
C823 C 0.2831(4) 0.4728(5) 0.24222(19) 0.040(4) Uani 1 1 d G . . . .
H823 H 0.2789 0.4912 0.2158 0.048 Uiso 1 1 calc R U . . .
C824 C 0.3287(3) 0.4953(4) 0.2653(3) 0.038(3) Uani 1 1 d G . . . .
H824 H 0.3557 0.5290 0.2546 0.045 Uiso 1 1 calc R U . . .
C825 C 0.3349(3) 0.4684(5) 0.3039(2) 0.038(3) Uani 1 1 d G . . . .
H825 H 0.3661 0.4837 0.3196 0.045 Uiso 1 1 calc R U . . .
C826 C 0.2955(3) 0.4190(4) 0.31944(18) 0.025(3) Uani 1 1 d G . . . .
H826 H 0.2997 0.4006 0.3458 0.030 Uiso 1 1 calc R U . . .
C1S C 0.2737(8) 0.032(2) 0.3634(4) 0.130(7) Uani 1 1 d D U . . .
H1SA H 0.2488 -0.0122 0.3631 0.156 Uiso 1 1 calc R U . . .
H1SB H 0.2497 0.0771 0.3658 0.156 Uiso 1 1 calc R U . . .
Cl1S Cl 0.3196(4) 0.0270(5) 0.4047(3) 0.131(3) Uani 1 1 d D U . . .
Cl2S Cl 0.3121(4) 0.0360(5) 0.3184(3) 0.127(3) Uani 1 1 d D U . . .
C2S C 0.4446(16) 0.6471(15) 0.3393(6) 0.165(8) Uani 1 1 d D U . . .
H2SA H 0.4861 0.6482 0.3424 0.198 Uiso 1 1 calc R U . . .
H2SB H 0.4303 0.5990 0.3497 0.198 Uiso 1 1 calc R U . . .
Cl3S Cl 0.4131(4) 0.7236(4) 0.3655(3) 0.139(3) Uani 1 1 d D U . . .
Cl4S Cl 0.4260(6) 0.6576(7) 0.2884(4) 0.199(5) Uani 1 1 d D U . . .
N1S N 0.0467(6) 0.2826(9) 0.3546(5) 0.057(4) Uani 1 1 d . . . . .
C4S C 0.0124(10) 0.1747(10) 0.3118(6) 0.074(6) Uani 1 1 d D . . . .
H4SA H 0.0381 0.1319 0.3119 0.112 Uiso 1 1 calc R U . . .
H4SB H 0.0075 0.1926 0.2844 0.112 Uiso 1 1 calc R U . . .
H4SC H -0.0241 0.1595 0.3227 0.112 Uiso 1 1 calc R U . . .
N2S N 0.1927(7) 0.7691(14) 0.6474(7) 0.092(7) Uani 1 1 d . . . . .
C3S C 0.0361(8) 0.2347(9) 0.3364(5) 0.053(4) Uani 1 1 d D . . . .
C5S C 0.1946(8) 0.7154(10) 0.6605(6) 0.055(5) Uani 1 1 d D . . . .
C6S C 0.1931(8) 0.6403(10) 0.6766(6) 0.073(6) Uani 1 1 d D . . . .
H6SA H 0.2122 0.6394 0.7025 0.109 Uiso 1 1 calc R U . . .
H6SB H 0.2124 0.6062 0.6582 0.109 Uiso 1 1 calc R U . . .
H6SC H 0.1539 0.6245 0.6799 0.109 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 3.0611(12) . ?
Ag1 P1 2.442(3) . ?
Ag1 P3 2.430(3) . ?
Ag1 O1 2.506(8) . ?
Ag1 N1 2.437(13) . ?
Ag2 P2 2.442(3) . ?
Ag2 P4 2.417(3) . ?
Ag2 O4 2.439(8) . ?
Ag3 Ag4 3.0507(13) . ?
Ag3 P5 2.434(3) . ?
Ag3 P7 2.464(3) . ?
Ag3 O13 2.366(8) . ?
Ag4 P6 2.423(3) . ?
Ag4 P8 2.467(3) . ?
Ag4 O16 2.491(7) . ?
Ag4 N2 2.459(12) . ?
P1 C1 1.824(10) . ?
P1 C111 1.817(7) . ?
P1 C121 1.834(7) . ?
P2 C1 1.838(11) . ?
P2 C211 1.832(6) . ?
P2 C221 1.839(7) . ?
P3 C2 1.851(12) . ?
P3 C311 1.812(6) . ?
P3 C321 1.831(7) . ?
P4 C2 1.857(12) . ?
P4 C411 1.830(7) . ?
P4 C421 1.807(7) . ?
P5 C3 1.823(12) . ?
P5 C511 1.808(7) . ?
P5 C521 1.804(7) . ?
P6 C3 1.828(12) . ?
P6 C611 1.801(7) . ?
P6 C621 1.831(8) . ?
P7 C4 1.825(13) . ?
P7 C711 1.819(7) . ?
P7 C721 1.810(8) . ?
P8 C4 1.837(11) . ?
P8 C811 1.807(7) . ?
P8 C821 1.857(6) . ?
Mo1 Mo5 3.1821(14) . ?
Mo1 O1 1.728(8) . ?
Mo1 O2 1.694(8) . ?
Mo1 O17 1.889(8) . ?
Mo1 O21 2.346(8) . ?
Mo1 O22 2.006(8) . ?
Mo1 O25 2.255(7) . ?
Mo2 Mo4 3.2094(12) . ?
Mo2 O3 1.707(8) . ?
Mo2 O4 1.696(8) . ?
Mo2 O18 1.916(8) . ?
Mo2 O21 1.974(7) . ?
Mo2 O22 2.362(7) . ?
Mo2 O26 2.310(8) . ?
Mo3 O5 1.676(9) . ?
Mo3 O6 1.688(10) . ?
Mo3 O7 2.265(9) . ?
Mo3 O17 1.909(8) . ?
Mo3 O19 1.915(8) . ?
Mo4 Mo8 3.1929(14) . ?
Mo4 O7 1.746(9) . ?
Mo4 O8 1.664(7) . ?
Mo4 O21 1.945(7) . ?
Mo4 O23 1.953(7) . ?
Mo4 O25 2.425(7) . ?
Mo4 O26 2.158(8) . ?
Mo5 Mo7 3.2000(12) . ?
Mo5 O9 1.811(8) . ?
Mo5 O10 1.720(8) . ?
Mo5 O22 1.935(7) . ?
Mo5 O24 1.960(7) . ?
Mo5 O25 2.150(8) . ?
Mo5 O26 2.397(8) . ?
Mo6 O9 2.267(8) . ?
Mo6 O11 1.730(9) . ?
Mo6 O12 1.743(10) . ?
Mo6 O18 1.920(8) . ?
Mo6 O20 1.940(7) . ?
Mo6 O26 2.492(8) . ?
Mo7 O13 1.741(8) . ?
Mo7 O14 1.692(8) . ?
Mo7 O19 1.889(8) . ?
Mo7 O23 2.375(8) . ?
Mo7 O24 2.024(8) . ?
Mo7 O25 2.278(7) . ?
Mo8 O15 1.717(8) . ?
Mo8 O16 1.738(7) . ?
Mo8 O20 1.905(8) . ?
Mo8 O23 1.961(8) . ?
Mo8 O24 2.322(7) . ?
Mo8 O26 2.279(8) . ?
N1 C11 1.143(18) . ?
N2 C13 1.143(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C11 C12 1.484(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.427(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 H112 0.9500 . ?
C112 C113 1.3900 . ?
C113 H113 0.9500 . ?
C113 C114 1.3900 . ?
C114 H114 0.9500 . ?
C114 C115 1.3900 . ?
C115 H115 0.9500 . ?
C115 C116 1.3900 . ?
C116 H116 0.9500 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 H122 0.9500 . ?
C122 C123 1.3900 . ?
C123 H123 0.9500 . ?
C123 C124 1.3900 . ?
C124 H124 0.9500 . ?
C124 C125 1.3900 . ?
C125 H125 0.9500 . ?
C125 C126 1.3900 . ?
C126 H126 0.9500 . ?
C211 C212 1.3900 . ?
C211 C216 1.3900 . ?
C212 H212 0.9500 . ?
C212 C213 1.3900 . ?
C213 H213 0.9500 . ?
C213 C214 1.3900 . ?
C214 H214 0.9500 . ?
C214 C215 1.3900 . ?
C215 H215 0.9500 . ?
C215 C216 1.3900 . ?
C216 H216 0.9500 . ?
C221 C222 1.3900 . ?
C221 C226 1.3900 . ?
C222 H222 0.9500 . ?
C222 C223 1.3900 . ?
C223 H223 0.9500 . ?
C223 C224 1.3900 . ?
C224 H224 0.9500 . ?
C224 C225 1.3900 . ?
C225 H225 0.9500 . ?
C225 C226 1.3900 . ?
C226 H226 0.9500 . ?
C311 C312 1.3900 . ?
C311 C316 1.3900 . ?
C312 H312 0.9500 . ?
C312 C313 1.3900 . ?
C313 H313 0.9500 . ?
C313 C314 1.3900 . ?
C314 H314 0.9500 . ?
C314 C315 1.3900 . ?
C315 H315 0.9500 . ?
C315 C316 1.3900 . ?
C316 H316 0.9500 . ?
C321 C322 1.3900 . ?
C321 C326 1.3900 . ?
C322 H322 0.9500 . ?
C322 C323 1.3900 . ?
C323 H323 0.9500 . ?
C323 C324 1.3900 . ?
C324 H324 0.9500 . ?
C324 C325 1.3900 . ?
C325 H325 0.9500 . ?
C325 C326 1.3900 . ?
C326 H326 0.9500 . ?
C411 C412 1.3900 . ?
C411 C416 1.3900 . ?
C412 H412 0.9500 . ?
C412 C413 1.3900 . ?
C413 H413 0.9500 . ?
C413 C414 1.3900 . ?
C414 H414 0.9500 . ?
C414 C415 1.3900 . ?
C415 H415 0.9500 . ?
C415 C416 1.3900 . ?
C416 H416 0.9500 . ?
C421 C422 1.3900 . ?
C421 C426 1.3900 . ?
C422 H422 0.9500 . ?
C422 C423 1.3900 . ?
C423 H423 0.9500 . ?
C423 C424 1.3900 . ?
C424 H424 0.9500 . ?
C424 C425 1.3900 . ?
C425 H425 0.9500 . ?
C425 C426 1.3900 . ?
C426 H426 0.9500 . ?
C511 C512 1.3900 . ?
C511 C516 1.3900 . ?
C512 H512 0.9500 . ?
C512 C513 1.3900 . ?
C513 H513 0.9500 . ?
C513 C514 1.3900 . ?
C514 H514 0.9500 . ?
C514 C515 1.3900 . ?
C515 H515 0.9500 . ?
C515 C516 1.3900 . ?
C516 H516 0.9500 . ?
C521 C522 1.3900 . ?
C521 C526 1.3900 . ?
C522 H522 0.9500 . ?
C522 C523 1.3900 . ?
C523 H523 0.9500 . ?
C523 C524 1.3900 . ?
C524 H524 0.9500 . ?
C524 C525 1.3900 . ?
C525 H525 0.9500 . ?
C525 C526 1.3900 . ?
C526 H526 0.9500 . ?
C611 C612 1.3900 . ?
C611 C616 1.3900 . ?
C612 H612 0.9500 . ?
C612 C613 1.3900 . ?
C613 H613 0.9500 . ?
C613 C614 1.3900 . ?
C614 H614 0.9500 . ?
C614 C615 1.3900 . ?
C615 H615 0.9500 . ?
C615 C616 1.3900 . ?
C616 H616 0.9500 . ?
C621 C622 1.3900 . ?
C621 C626 1.3900 . ?
C622 H622 0.9500 . ?
C622 C623 1.3900 . ?
C623 H623 0.9500 . ?
C623 C624 1.3900 . ?
C624 H624 0.9500 . ?
C624 C625 1.3900 . ?
C625 H625 0.9500 . ?
C625 C626 1.3900 . ?
C626 H626 0.9500 . ?
C711 C712 1.3900 . ?
C711 C716 1.3900 . ?
C712 H712 0.9500 . ?
C712 C713 1.3900 . ?
C713 H713 0.9500 . ?
C713 C714 1.3900 . ?
C714 H714 0.9500 . ?
C714 C715 1.3900 . ?
C715 H715 0.9500 . ?
C715 C716 1.3900 . ?
C716 H716 0.9500 . ?
C721 C722 1.3900 . ?
C721 C726 1.3900 . ?
C722 H722 0.9500 . ?
C722 C723 1.3900 . ?
C723 H723 0.9500 . ?
C723 C724 1.3900 . ?
C724 H724 0.9500 . ?
C724 C725 1.3900 . ?
C725 H725 0.9500 . ?
C725 C726 1.3900 . ?
C726 H726 0.9500 . ?
C811 C812 1.3900 . ?
C811 C816 1.3900 . ?
C812 H812 0.9500 . ?
C812 C813 1.3900 . ?
C813 H813 0.9500 . ?
C813 C814 1.3900 . ?
C814 H814 0.9500 . ?
C814 C815 1.3900 . ?
C815 H815 0.9500 . ?
C815 C816 1.3900 . ?
C816 H816 0.9500 . ?
C821 C822 1.3900 . ?
C821 C826 1.3900 . ?
C822 H822 0.9500 . ?
C822 C823 1.3900 . ?
C823 H823 0.9500 . ?
C823 C824 1.3900 . ?
C824 H824 0.9500 . ?
C824 C825 1.3900 . ?
C825 H825 0.9500 . ?
C825 C826 1.3900 . ?
C826 H826 0.9500 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S Cl1S 1.767(13) . ?
C1S Cl2S 1.766(13) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S Cl3S 1.792(13) . ?
C2S Cl4S 1.774(13) . ?
N1S C3S 1.08(2) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C4S C3S 1.467(12) . ?
N2S C5S 1.06(3) . ?
C5S C6S 1.449(13) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ag1 Ag2 87.69(7) . . ?
P1 Ag1 O1 110.7(2) . . ?
P3 Ag1 Ag2 87.75(7) . . ?
P3 Ag1 P1 138.92(11) . . ?
P3 Ag1 O1 100.2(2) . . ?
P3 Ag1 N1 101.9(3) . . ?
O1 Ag1 Ag2 56.01(19) . . ?
N1 Ag1 Ag2 146.0(3) . . ?
N1 Ag1 P1 104.5(3) . . ?
N1 Ag1 O1 90.0(4) . . ?
P2 Ag2 Ag1 91.01(7) . . ?
P4 Ag2 Ag1 92.58(8) . . ?
P4 Ag2 P2 136.46(11) . . ?
P4 Ag2 O4 114.2(2) . . ?
O4 Ag2 Ag1 120.91(19) . . ?
O4 Ag2 P2 100.7(2) . . ?
P5 Ag3 Ag4 90.31(8) . . ?
P5 Ag3 P7 136.80(11) . . ?
P7 Ag3 Ag4 91.21(9) . . ?
O13 Ag3 Ag4 119.0(2) . . ?
O13 Ag3 P5 102.6(2) . . ?
O13 Ag3 P7 114.0(2) . . ?
P6 Ag4 Ag3 88.81(8) . . ?
P6 Ag4 P8 138.11(11) . . ?
P6 Ag4 O16 114.7(2) . . ?
P6 Ag4 N2 106.2(3) . . ?
P8 Ag4 Ag3 88.93(8) . . ?
P8 Ag4 O16 98.8(2) . . ?
O16 Ag4 Ag3 57.43(17) . . ?
N2 Ag4 Ag3 146.6(3) . . ?
N2 Ag4 P8 98.3(3) . . ?
N2 Ag4 O16 89.2(3) . . ?
C1 P1 Ag1 114.5(4) . . ?
C1 P1 C121 103.5(5) . . ?
C111 P1 Ag1 110.2(3) . . ?
C111 P1 C1 104.3(5) . . ?
C111 P1 C121 105.8(5) . . ?
C121 P1 Ag1 117.3(3) . . ?
C1 P2 Ag2 112.9(4) . . ?
C1 P2 C221 105.9(5) . . ?
C211 P2 Ag2 108.8(3) . . ?
C211 P2 C1 105.6(4) . . ?
C211 P2 C221 102.2(4) . . ?
C221 P2 Ag2 120.0(3) . . ?
C2 P3 Ag1 114.9(4) . . ?
C311 P3 Ag1 121.9(3) . . ?
C311 P3 C2 101.1(5) . . ?
C311 P3 C321 105.1(4) . . ?
C321 P3 Ag1 108.5(3) . . ?
C321 P3 C2 103.4(5) . . ?
C2 P4 Ag2 110.6(4) . . ?
C411 P4 Ag2 116.7(3) . . ?
C411 P4 C2 98.2(5) . . ?
C421 P4 Ag2 115.0(3) . . ?
C421 P4 C2 108.2(5) . . ?
C421 P4 C411 106.7(4) . . ?
C3 P5 Ag3 113.7(4) . . ?
C511 P5 Ag3 109.7(3) . . ?
C511 P5 C3 103.3(5) . . ?
C521 P5 Ag3 117.1(3) . . ?
C521 P5 C3 105.9(6) . . ?
C521 P5 C511 106.0(5) . . ?
C3 P6 Ag4 113.8(4) . . ?
C3 P6 C621 105.0(6) . . ?
C611 P6 Ag4 117.9(3) . . ?
C611 P6 C3 103.8(6) . . ?
C611 P6 C621 105.2(5) . . ?
C621 P6 Ag4 110.0(4) . . ?
C4 P7 Ag3 111.9(4) . . ?
C711 P7 Ag3 117.1(3) . . ?
C711 P7 C4 106.1(5) . . ?
C721 P7 Ag3 114.7(4) . . ?
C721 P7 C4 100.3(5) . . ?
C721 P7 C711 104.9(5) . . ?
C4 P8 Ag4 114.7(4) . . ?
C4 P8 C821 103.0(5) . . ?
C811 P8 Ag4 110.3(3) . . ?
C811 P8 C4 105.9(5) . . ?
C811 P8 C821 102.5(4) . . ?
C821 P8 Ag4 119.0(3) . . ?
O1 Mo1 Mo5 132.6(3) . . ?
O1 Mo1 O17 102.4(4) . . ?
O1 Mo1 O21 88.5(3) . . ?
O1 Mo1 O22 97.3(4) . . ?
O1 Mo1 O25 161.7(3) . . ?
O2 Mo1 Mo5 84.3(3) . . ?
O2 Mo1 O1 105.0(4) . . ?
O2 Mo1 O17 101.5(4) . . ?
O2 Mo1 O21 163.5(3) . . ?
O2 Mo1 O22 96.9(4) . . ?
O2 Mo1 O25 92.4(3) . . ?
O17 Mo1 Mo5 121.5(2) . . ?
O17 Mo1 O21 84.3(3) . . ?
O17 Mo1 O22 148.4(3) . . ?
O17 Mo1 O25 79.0(3) . . ?
O21 Mo1 Mo5 79.56(17) . . ?
O22 Mo1 Mo5 35.4(2) . . ?
O22 Mo1 O21 71.6(3) . . ?
O22 Mo1 O25 74.7(3) . . ?
O25 Mo1 Mo5 42.4(2) . . ?
O25 Mo1 O21 73.4(2) . . ?
O3 Mo2 Mo4 85.3(3) . . ?
O3 Mo2 O18 103.2(4) . . ?
O3 Mo2 O21 97.2(4) . . ?
O3 Mo2 O22 164.7(3) . . ?
O3 Mo2 O26 95.1(3) . . ?
O4 Mo2 Mo4 135.0(3) . . ?
O4 Mo2 O3 103.5(4) . . ?
O4 Mo2 O18 100.3(4) . . ?
O4 Mo2 O21 100.4(3) . . ?
O4 Mo2 O22 89.1(3) . . ?
O4 Mo2 O26 161.0(4) . . ?
O18 Mo2 Mo4 120.8(2) . . ?
O18 Mo2 O21 146.5(3) . . ?
O18 Mo2 O22 82.5(3) . . ?
O18 Mo2 O26 78.6(3) . . ?
O21 Mo2 Mo4 34.7(2) . . ?
O21 Mo2 O22 71.7(3) . . ?
O21 Mo2 O26 73.4(3) . . ?
O22 Mo2 Mo4 79.59(18) . . ?
O26 Mo2 Mo4 42.2(2) . . ?
O26 Mo2 O22 71.9(3) . . ?
O5 Mo3 O6 104.5(5) . . ?
O5 Mo3 O7 165.2(4) . . ?
O5 Mo3 O17 97.9(4) . . ?
O5 Mo3 O19 97.7(4) . . ?
O6 Mo3 O7 90.3(5) . . ?
O6 Mo3 O17 104.3(5) . . ?
O6 Mo3 O19 105.4(5) . . ?
O17 Mo3 O7 77.8(3) . . ?
O17 Mo3 O19 141.7(3) . . ?
O19 Mo3 O7 78.2(3) . . ?
Mo8 Mo4 Mo2 90.25(3) . . ?
O7 Mo4 Mo2 133.6(3) . . ?
O7 Mo4 Mo8 132.1(3) . . ?
O7 Mo4 O21 98.2(3) . . ?
O7 Mo4 O23 96.7(3) . . ?
O7 Mo4 O25 81.1(3) . . ?
O7 Mo4 O26 155.9(3) . . ?
O8 Mo4 Mo2 91.1(3) . . ?
O8 Mo4 Mo8 90.3(3) . . ?
O8 Mo4 O7 104.6(4) . . ?
O8 Mo4 O21 102.6(4) . . ?
O8 Mo4 O23 101.4(4) . . ?
O8 Mo4 O25 174.3(4) . . ?
O8 Mo4 O26 99.5(4) . . ?
O21 Mo4 Mo2 35.3(2) . . ?
O21 Mo4 Mo8 123.0(2) . . ?
O21 Mo4 O23 147.5(3) . . ?
O21 Mo4 O25 77.1(3) . . ?
O21 Mo4 O26 77.5(3) . . ?
O23 Mo4 Mo2 123.1(2) . . ?
O23 Mo4 Mo8 35.4(2) . . ?
O23 Mo4 O25 76.9(3) . . ?
O23 Mo4 O26 77.1(3) . . ?
O25 Mo4 Mo2 85.43(18) . . ?
O25 Mo4 Mo8 85.18(18) . . ?
O26 Mo4 Mo2 46.0(2) . . ?
O26 Mo4 Mo8 45.5(2) . . ?
O26 Mo4 O25 74.8(3) . . ?
Mo1 Mo5 Mo7 89.22(3) . . ?
O9 Mo5 Mo1 134.0(3) . . ?
O9 Mo5 Mo7 132.9(3) . . ?
O9 Mo5 O22 97.1(4) . . ?
O9 Mo5 O24 95.6(4) . . ?
O9 Mo5 O25 156.8(3) . . ?
O9 Mo5 O26 81.2(3) . . ?
O10 Mo5 Mo1 92.5(3) . . ?
O10 Mo5 Mo7 89.4(3) . . ?
O10 Mo5 O9 103.6(4) . . ?
O10 Mo5 O22 103.5(4) . . ?
O10 Mo5 O24 100.7(3) . . ?
O10 Mo5 O25 99.5(4) . . ?
O10 Mo5 O26 174.7(4) . . ?
O22 Mo5 Mo1 36.9(2) . . ?
O22 Mo5 Mo7 123.9(2) . . ?
O22 Mo5 O24 149.0(3) . . ?
O22 Mo5 O25 78.6(3) . . ?
O22 Mo5 O26 77.8(3) . . ?
O24 Mo5 Mo1 123.6(2) . . ?
O24 Mo5 Mo7 37.3(2) . . ?
O24 Mo5 O25 78.6(3) . . ?
O24 Mo5 O26 76.4(3) . . ?
O25 Mo5 Mo1 45.1(2) . . ?
O25 Mo5 Mo7 45.3(2) . . ?
O25 Mo5 O26 75.6(3) . . ?
O26 Mo5 Mo1 85.5(2) . . ?
O26 Mo5 Mo7 85.64(18) . . ?
O9 Mo6 O26 71.2(3) . . ?
O11 Mo6 O9 167.7(4) . . ?
O11 Mo6 O12 103.4(5) . . ?
O11 Mo6 O18 97.7(4) . . ?
O11 Mo6 O20 100.0(4) . . ?
O11 Mo6 O26 96.7(4) . . ?
O12 Mo6 O9 88.8(4) . . ?
O12 Mo6 O18 103.9(4) . . ?
O12 Mo6 O20 101.9(4) . . ?
O12 Mo6 O26 159.9(4) . . ?
O18 Mo6 O9 77.6(4) . . ?
O18 Mo6 O20 144.2(3) . . ?
O18 Mo6 O26 74.0(3) . . ?
O20 Mo6 O9 78.6(3) . . ?
O20 Mo6 O26 73.2(3) . . ?
O13 Mo7 Mo5 131.0(3) . . ?
O13 Mo7 O19 103.8(4) . . ?
O13 Mo7 O23 88.3(3) . . ?
O13 Mo7 O24 95.3(4) . . ?
O13 Mo7 O25 160.1(3) . . ?
O14 Mo7 Mo5 86.6(3) . . ?
O14 Mo7 O13 104.8(4) . . ?
O14 Mo7 O19 100.3(4) . . ?
O14 Mo7 O23 164.9(3) . . ?
O14 Mo7 O24 100.5(4) . . ?
O14 Mo7 O25 93.9(3) . . ?
O19 Mo7 Mo5 121.1(2) . . ?
O19 Mo7 O23 83.5(3) . . ?
O19 Mo7 O24 147.1(3) . . ?
O19 Mo7 O25 79.0(3) . . ?
O23 Mo7 Mo5 79.04(16) . . ?
O24 Mo7 Mo5 35.9(2) . . ?
O24 Mo7 O23 70.3(3) . . ?
O24 Mo7 O25 74.4(3) . . ?
O25 Mo7 Mo5 42.2(2) . . ?
O25 Mo7 O23 72.3(3) . . ?
O15 Mo8 Mo4 84.8(3) . . ?
O15 Mo8 O16 105.1(4) . . ?
O15 Mo8 O20 99.3(4) . . ?
O15 Mo8 O23 98.3(4) . . ?
O15 Mo8 O24 164.2(4) . . ?
O15 Mo8 O26 92.9(3) . . ?
O16 Mo8 Mo4 135.7(3) . . ?
O16 Mo8 O20 99.7(4) . . ?
O16 Mo8 O23 100.6(3) . . ?
O16 Mo8 O24 89.4(3) . . ?
O16 Mo8 O26 161.8(3) . . ?
O20 Mo8 Mo4 121.5(2) . . ?
O20 Mo8 O23 148.5(3) . . ?
O20 Mo8 O24 83.9(3) . . ?
O20 Mo8 O26 79.1(3) . . ?
O23 Mo8 Mo4 35.3(2) . . ?
O23 Mo8 O24 72.5(3) . . ?
O23 Mo8 O26 74.1(3) . . ?
O24 Mo8 Mo4 80.5(2) . . ?
O26 Mo8 Mo4 42.5(2) . . ?
O26 Mo8 O24 72.4(3) . . ?
Mo1 O1 Ag1 134.9(4) . . ?
Mo2 O4 Ag2 152.7(4) . . ?
Mo4 O7 Mo3 119.8(4) . . ?
Mo5 O9 Mo6 116.8(4) . . ?
Mo7 O13 Ag3 159.3(5) . . ?
Mo8 O16 Ag4 135.9(4) . . ?
Mo1 O17 Mo3 118.7(4) . . ?
Mo2 O18 Mo6 116.2(4) . . ?
Mo7 O19 Mo3 118.6(4) . . ?
Mo8 O20 Mo6 116.6(4) . . ?
Mo2 O21 Mo1 105.4(3) . . ?
Mo4 O21 Mo1 109.1(3) . . ?
Mo4 O21 Mo2 109.9(3) . . ?
Mo1 O22 Mo2 103.8(3) . . ?
Mo5 O22 Mo1 107.7(3) . . ?
Mo5 O22 Mo2 110.2(3) . . ?
Mo4 O23 Mo7 109.7(3) . . ?
Mo4 O23 Mo8 109.3(3) . . ?
Mo8 O23 Mo7 105.0(3) . . ?
Mo5 O24 Mo7 106.8(4) . . ?
Mo5 O24 Mo8 110.7(3) . . ?
Mo7 O24 Mo8 104.8(3) . . ?
Mo1 O25 Mo4 96.9(3) . . ?
Mo1 O25 Mo7 162.7(4) . . ?
Mo5 O25 Mo1 92.5(3) . . ?
Mo5 O25 Mo4 104.5(3) . . ?
Mo5 O25 Mo7 92.5(3) . . ?
Mo7 O25 Mo4 97.9(3) . . ?
Mo2 O26 Mo5 97.3(3) . . ?
Mo2 O26 Mo6 85.3(2) . . ?
Mo4 O26 Mo2 91.8(3) . . ?
Mo4 O26 Mo5 105.2(3) . . ?
Mo4 O26 Mo6 164.0(4) . . ?
Mo4 O26 Mo8 92.0(3) . . ?
Mo5 O26 Mo6 90.8(3) . . ?
Mo8 O26 Mo2 162.8(4) . . ?
Mo8 O26 Mo5 98.0(3) . . ?
Mo8 O26 Mo6 86.5(3) . . ?
C11 N1 Ag1 158.7(12) . . ?
C13 N2 Ag4 152.5(13) . . ?
P1 C1 P2 110.5(5) . . ?
P1 C1 H1A 109.6 . . ?
P1 C1 H1B 109.6 . . ?
P2 C1 H1A 109.6 . . ?
P2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
P3 C2 P4 112.0(6) . . ?
P3 C2 H2A 109.2 . . ?
P3 C2 H2B 109.2 . . ?
P4 C2 H2A 109.2 . . ?
P4 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
P5 C3 P6 111.5(7) . . ?
P5 C3 H3A 109.3 . . ?
P5 C3 H3B 109.3 . . ?
P6 C3 H3A 109.3 . . ?
P6 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
P7 C4 P8 113.3(6) . . ?
P7 C4 H4A 108.9 . . ?
P7 C4 H4B 108.9 . . ?
P8 C4 H4A 108.9 . . ?
P8 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
N1 C11 C12 177(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 175(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C112 C111 P1 117.3(5) . . ?
C112 C111 C116 120.0 . . ?
C116 C111 P1 122.6(5) . . ?
C111 C112 H112 120.0 . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H113 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C114 C115 H115 120.0 . . ?
C114 C115 C116 120.0 . . ?
C116 C115 H115 120.0 . . ?
C111 C116 H116 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H116 120.0 . . ?
C122 C121 P1 123.1(5) . . ?
C122 C121 C126 120.0 . . ?
C126 C121 P1 116.7(5) . . ?
C121 C122 H122 120.0 . . ?
C121 C122 C123 120.0 . . ?
C123 C122 H122 120.0 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H123 120.0 . . ?
C123 C124 H124 120.0 . . ?
C123 C124 C125 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 C124 120.0 . . ?
C126 C125 H125 120.0 . . ?
C121 C126 H126 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H126 120.0 . . ?
C212 C211 P2 125.6(4) . . ?
C212 C211 C216 120.0 . . ?
C216 C211 P2 114.3(4) . . ?
C211 C212 H212 120.0 . . ?
C213 C212 C211 120.0 . . ?
C213 C212 H212 120.0 . . ?
C212 C213 H213 120.0 . . ?
C212 C213 C214 120.0 . . ?
C214 C213 H213 120.0 . . ?
C213 C214 H214 120.0 . . ?
C215 C214 C213 120.0 . . ?
C215 C214 H214 120.0 . . ?
C214 C215 H215 120.0 . . ?
C214 C215 C216 120.0 . . ?
C216 C215 H215 120.0 . . ?
C211 C216 H216 120.0 . . ?
C215 C216 C211 120.0 . . ?
C215 C216 H216 120.0 . . ?
C222 C221 P2 123.3(4) . . ?
C222 C221 C226 120.0 . . ?
C226 C221 P2 116.7(4) . . ?
C221 C222 H222 120.0 . . ?
C223 C222 C221 120.0 . . ?
C223 C222 H222 120.0 . . ?
C222 C223 H223 120.0 . . ?
C224 C223 C222 120.0 . . ?
C224 C223 H223 120.0 . . ?
C223 C224 H224 120.0 . . ?
C223 C224 C225 120.0 . . ?
C225 C224 H224 120.0 . . ?
C224 C225 H225 120.0 . . ?
C226 C225 C224 120.0 . . ?
C226 C225 H225 120.0 . . ?
C221 C226 H226 120.0 . . ?
C225 C226 C221 120.0 . . ?
C225 C226 H226 120.0 . . ?
C312 C311 P3 117.3(5) . . ?
C312 C311 C316 120.0 . . ?
C316 C311 P3 122.5(5) . . ?
C311 C312 H312 120.0 . . ?
C313 C312 C311 120.0 . . ?
C313 C312 H312 120.0 . . ?
C312 C313 H313 120.0 . . ?
C312 C313 C314 120.0 . . ?
C314 C313 H313 120.0 . . ?
C313 C314 H314 120.0 . . ?
C315 C314 C313 120.0 . . ?
C315 C314 H314 120.0 . . ?
C314 C315 H315 120.0 . . ?
C314 C315 C316 120.0 . . ?
C316 C315 H315 120.0 . . ?
C311 C316 H316 120.0 . . ?
C315 C316 C311 120.0 . . ?
C315 C316 H316 120.0 . . ?
C322 C321 P3 117.3(5) . . ?
C322 C321 C326 120.0 . . ?
C326 C321 P3 122.7(5) . . ?
C321 C322 H322 120.0 . . ?
C321 C322 C323 120.0 . . ?
C323 C322 H322 120.0 . . ?
C322 C323 H323 120.0 . . ?
C324 C323 C322 120.0 . . ?
C324 C323 H323 120.0 . . ?
C323 C324 H324 120.0 . . ?
C325 C324 C323 120.0 . . ?
C325 C324 H324 120.0 . . ?
C324 C325 H325 120.0 . . ?
C326 C325 C324 120.0 . . ?
C326 C325 H325 120.0 . . ?
C321 C326 H326 120.0 . . ?
C325 C326 C321 120.0 . . ?
C325 C326 H326 120.0 . . ?
C412 C411 P4 122.4(5) . . ?
C412 C411 C416 120.0 . . ?
C416 C411 P4 117.4(5) . . ?
C411 C412 H412 120.0 . . ?
C413 C412 C411 120.0 . . ?
C413 C412 H412 120.0 . . ?
C412 C413 H413 120.0 . . ?
C412 C413 C414 120.0 . . ?
C414 C413 H413 120.0 . . ?
C413 C414 H414 120.0 . . ?
C415 C414 C413 120.0 . . ?
C415 C414 H414 120.0 . . ?
C414 C415 H415 120.0 . . ?
C414 C415 C416 120.0 . . ?
C416 C415 H415 120.0 . . ?
C411 C416 H416 120.0 . . ?
C415 C416 C411 120.0 . . ?
C415 C416 H416 120.0 . . ?
C422 C421 P4 116.9(5) . . ?
C422 C421 C426 120.0 . . ?
C426 C421 P4 123.0(5) . . ?
C421 C422 H422 120.0 . . ?
C421 C422 C423 120.0 . . ?
C423 C422 H422 120.0 . . ?
C422 C423 H423 120.0 . . ?
C424 C423 C422 120.0 . . ?
C424 C423 H423 120.0 . . ?
C423 C424 H424 120.0 . . ?
C423 C424 C425 120.0 . . ?
C425 C424 H424 120.0 . . ?
C424 C425 H425 120.0 . . ?
C424 C425 C426 120.0 . . ?
C426 C425 H425 120.0 . . ?
C421 C426 H426 120.0 . . ?
C425 C426 C421 120.0 . . ?
C425 C426 H426 120.0 . . ?
C512 C511 P5 122.5(5) . . ?
C512 C511 C516 120.0 . . ?
C516 C511 P5 117.4(5) . . ?
C511 C512 H512 120.0 . . ?
C513 C512 C511 120.0 . . ?
C513 C512 H512 120.0 . . ?
C512 C513 H513 120.0 . . ?
C512 C513 C514 120.0 . . ?
C514 C513 H513 120.0 . . ?
C513 C514 H514 120.0 . . ?
C513 C514 C515 120.0 . . ?
C515 C514 H514 120.0 . . ?
C514 C515 H515 120.0 . . ?
C516 C515 C514 120.0 . . ?
C516 C515 H515 120.0 . . ?
C511 C516 H516 120.0 . . ?
C515 C516 C511 120.0 . . ?
C515 C516 H516 120.0 . . ?
C522 C521 P5 118.6(5) . . ?
C522 C521 C526 120.0 . . ?
C526 C521 P5 121.3(5) . . ?
C521 C522 H522 120.0 . . ?
C523 C522 C521 120.0 . . ?
C523 C522 H522 120.0 . . ?
C522 C523 H523 120.0 . . ?
C522 C523 C524 120.0 . . ?
C524 C523 H523 120.0 . . ?
C523 C524 H524 120.0 . . ?
C523 C524 C525 120.0 . . ?
C525 C524 H524 120.0 . . ?
C524 C525 H525 120.0 . . ?
C524 C525 C526 120.0 . . ?
C526 C525 H525 120.0 . . ?
C521 C526 H526 120.0 . . ?
C525 C526 C521 120.0 . . ?
C525 C526 H526 120.0 . . ?
C612 C611 P6 121.4(5) . . ?
C612 C611 C616 120.0 . . ?
C616 C611 P6 118.5(5) . . ?
C611 C612 H612 120.0 . . ?
C613 C612 C611 120.0 . . ?
C613 C612 H612 120.0 . . ?
C612 C613 H613 120.0 . . ?
C612 C613 C614 120.0 . . ?
C614 C613 H613 120.0 . . ?
C613 C614 H614 120.0 . . ?
C613 C614 C615 120.0 . . ?
C615 C614 H614 120.0 . . ?
C614 C615 H615 120.0 . . ?
C614 C615 C616 120.0 . . ?
C616 C615 H615 120.0 . . ?
C611 C616 H616 120.0 . . ?
C615 C616 C611 120.0 . . ?
C615 C616 H616 120.0 . . ?
C622 C621 P6 123.2(6) . . ?
C622 C621 C626 120.0 . . ?
C626 C621 P6 116.6(6) . . ?
C621 C622 H622 120.0 . . ?
C623 C622 C621 120.0 . . ?
C623 C622 H622 120.0 . . ?
C622 C623 H623 120.0 . . ?
C622 C623 C624 120.0 . . ?
C624 C623 H623 120.0 . . ?
C623 C624 H624 120.0 . . ?
C625 C624 C623 120.0 . . ?
C625 C624 H624 120.0 . . ?
C624 C625 H625 120.0 . . ?
C624 C625 C626 120.0 . . ?
C626 C625 H625 120.0 . . ?
C621 C626 H626 120.0 . . ?
C625 C626 C621 120.0 . . ?
C625 C626 H626 120.0 . . ?
C712 C711 P7 122.2(5) . . ?
C712 C711 C716 120.0 . . ?
C716 C711 P7 117.8(5) . . ?
C711 C712 H712 120.0 . . ?
C711 C712 C713 120.0 . . ?
C713 C712 H712 120.0 . . ?
C712 C713 H713 120.0 . . ?
C712 C713 C714 120.0 . . ?
C714 C713 H713 120.0 . . ?
C713 C714 H714 120.0 . . ?
C715 C714 C713 120.0 . . ?
C715 C714 H714 120.0 . . ?
C714 C715 H715 120.0 . . ?
C714 C715 C716 120.0 . . ?
C716 C715 H715 120.0 . . ?
C711 C716 H716 120.0 . . ?
C715 C716 C711 120.0 . . ?
C715 C716 H716 120.0 . . ?
C722 C721 P7 122.8(6) . . ?
C722 C721 C726 120.0 . . ?
C726 C721 P7 117.1(6) . . ?
C721 C722 H722 120.0 . . ?
C721 C722 C723 120.0 . . ?
C723 C722 H722 120.0 . . ?
C722 C723 H723 120.0 . . ?
C724 C723 C722 120.0 . . ?
C724 C723 H723 120.0 . . ?
C723 C724 H724 120.0 . . ?
C723 C724 C725 120.0 . . ?
C725 C724 H724 120.0 . . ?
C724 C725 H725 120.0 . . ?
C726 C725 C724 120.0 . . ?
C726 C725 H725 120.0 . . ?
C721 C726 H726 120.0 . . ?
C725 C726 C721 120.0 . . ?
C725 C726 H726 120.0 . . ?
C812 C811 P8 123.3(5) . . ?
C812 C811 C816 120.0 . . ?
C816 C811 P8 116.7(5) . . ?
C811 C812 H812 120.0 . . ?
C813 C812 C811 120.0 . . ?
C813 C812 H812 120.0 . . ?
C812 C813 H813 120.0 . . ?
C812 C813 C814 120.0 . . ?
C814 C813 H813 120.0 . . ?
C813 C814 H814 120.0 . . ?
C813 C814 C815 120.0 . . ?
C815 C814 H814 120.0 . . ?
C814 C815 H815 120.0 . . ?
C816 C815 C814 120.0 . . ?
C816 C815 H815 120.0 . . ?
C811 C816 H816 120.0 . . ?
C815 C816 C811 120.0 . . ?
C815 C816 H816 120.0 . . ?
C822 C821 P8 121.0(4) . . ?
C822 C821 C826 120.0 . . ?
C826 C821 P8 118.3(4) . . ?
C821 C822 H822 120.0 . . ?
C821 C822 C823 120.0 . . ?
C823 C822 H822 120.0 . . ?
C822 C823 H823 120.0 . . ?
C824 C823 C822 120.0 . . ?
C824 C823 H823 120.0 . . ?
C823 C824 H824 120.0 . . ?
C823 C824 C825 120.0 . . ?
C825 C824 H824 120.0 . . ?
C824 C825 H825 120.0 . . ?
C826 C825 C824 120.0 . . ?
C826 C825 H825 120.0 . . ?
C821 C826 H826 120.0 . . ?
C825 C826 C821 120.0 . . ?
C825 C826 H826 120.0 . . ?
H1SA C1S H1SB 108.1 . . ?
Cl1S C1S H1SA 109.5 . . ?
Cl1S C1S H1SB 109.5 . . ?
Cl2S C1S H1SA 109.5 . . ?
Cl2S C1S H1SB 109.5 . . ?
Cl2S C1S Cl1S 110.8(11) . . ?
H2SA C2S H2SB 108.6 . . ?
Cl3S C2S H2SA 110.4 . . ?
Cl3S C2S H2SB 110.4 . . ?
Cl4S C2S H2SA 110.4 . . ?
Cl4S C2S H2SB 110.4 . . ?
Cl4S C2S Cl3S 106.7(11) . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
N1S C3S C4S 171(2) . . ?
N2S C5S C6S 175(3) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 P1 C1 P2 54.6(7) . . . . ?
Ag1 P1 C111 C112 -25.7(6) . . . . ?
Ag1 P1 C111 C116 158.4(5) . . . . ?
Ag1 P1 C121 C122 -169.8(4) . . . . ?
Ag1 P1 C121 C126 4.4(5) . . . . ?
Ag1 P3 C2 P4 -51.7(7) . . . . ?
Ag1 P3 C311 C312 18.3(6) . . . . ?
Ag1 P3 C311 C316 -166.8(4) . . . . ?
Ag1 P3 C321 C322 44.2(6) . . . . ?
Ag1 P3 C321 C326 -134.2(5) . . . . ?
Ag2 P2 C1 P1 -49.4(7) . . . . ?
Ag2 P2 C211 C212 -131.5(6) . . . . ?
Ag2 P2 C211 C216 45.6(6) . . . . ?
Ag2 P2 C221 C222 -166.1(4) . . . . ?
Ag2 P2 C221 C226 14.2(5) . . . . ?
Ag2 P4 C2 P3 50.5(7) . . . . ?
Ag2 P4 C411 C412 -140.5(5) . . . . ?
Ag2 P4 C411 C416 44.7(6) . . . . ?
Ag2 P4 C421 C422 20.1(6) . . . . ?
Ag2 P4 C421 C426 -162.2(4) . . . . ?
Ag3 P5 C3 P6 48.3(8) . . . . ?
Ag3 P5 C511 C512 150.3(5) . . . . ?
Ag3 P5 C511 C516 -32.6(6) . . . . ?
Ag3 P5 C521 C522 -19.7(7) . . . . ?
Ag3 P5 C521 C526 162.0(4) . . . . ?
Ag3 P7 C4 P8 -49.5(8) . . . . ?
Ag3 P7 C711 C712 168.6(5) . . . . ?
Ag3 P7 C711 C716 -11.9(7) . . . . ?
Ag3 P7 C721 C722 130.4(6) . . . . ?
Ag3 P7 C721 C726 -53.2(7) . . . . ?
Ag4 P6 C3 P5 -52.9(8) . . . . ?
Ag4 P6 C611 C612 169.2(5) . . . . ?
Ag4 P6 C611 C616 -7.5(7) . . . . ?
Ag4 P6 C621 C622 149.9(6) . . . . ?
Ag4 P6 C621 C626 -34.1(7) . . . . ?
Ag4 P8 C4 P7 48.0(8) . . . . ?
Ag4 P8 C811 C812 137.0(5) . . . . ?
Ag4 P8 C811 C816 -41.2(6) . . . . ?
Ag4 P8 C821 C822 171.8(3) . . . . ?
Ag4 P8 C821 C826 -17.6(6) . . . . ?
P1 C111 C112 C113 -176.0(8) . . . . ?
P1 C111 C116 C115 175.8(9) . . . . ?
P1 C121 C122 C123 174.0(6) . . . . ?
P1 C121 C126 C125 -174.4(6) . . . . ?
P2 C211 C212 C213 177.0(8) . . . . ?
P2 C211 C216 C215 -177.3(8) . . . . ?
P2 C221 C222 C223 -179.7(6) . . . . ?
P2 C221 C226 C225 179.7(6) . . . . ?
P3 C311 C312 C313 175.1(6) . . . . ?
P3 C311 C316 C315 -174.8(6) . . . . ?
P3 C321 C322 C323 -178.4(8) . . . . ?
P3 C321 C326 C325 178.3(8) . . . . ?
P4 C411 C412 C413 -174.7(8) . . . . ?
P4 C411 C416 C415 175.0(7) . . . . ?
P4 C421 C422 C423 177.8(6) . . . . ?
P4 C421 C426 C425 -177.7(7) . . . . ?
P5 C511 C512 C513 177.0(8) . . . . ?
P5 C511 C516 C515 -177.2(8) . . . . ?
P5 C521 C522 C523 -178.3(7) . . . . ?
P5 C521 C526 C525 178.3(7) . . . . ?
P6 C611 C612 C613 -176.6(7) . . . . ?
P6 C611 C616 C615 176.7(7) . . . . ?
P6 C621 C622 C623 175.9(9) . . . . ?
P6 C621 C626 C625 -176.2(9) . . . . ?
P7 C711 C712 C713 179.5(8) . . . . ?
P7 C711 C716 C715 -179.5(8) . . . . ?
P7 C721 C722 C723 176.3(9) . . . . ?
P7 C721 C726 C725 -176.5(8) . . . . ?
P8 C811 C812 C813 -178.2(7) . . . . ?
P8 C811 C816 C815 178.3(7) . . . . ?
P8 C821 C822 C823 170.5(7) . . . . ?
P8 C821 C826 C825 -170.8(6) . . . . ?
Mo1 Mo5 O9 Mo6 74.1(5) . . . . ?
Mo2 Mo4 O7 Mo3 74.4(5) . . . . ?
Mo4 Mo2 O4 Ag2 -13.9(13) . . . . ?
Mo4 Mo8 O16 Ag4 -108.5(5) . . . . ?
Mo5 Mo1 O1 Ag1 118.3(5) . . . . ?
Mo5 Mo1 O17 Mo3 -20.8(6) . . . . ?
Mo5 Mo7 O13 Ag3 22.0(15) . . . . ?
Mo5 Mo7 O19 Mo3 21.1(5) . . . . ?
Mo7 Mo5 O9 Mo6 -76.5(5) . . . . ?
Mo8 Mo4 O7 Mo3 -75.6(5) . . . . ?
O1 Mo1 O17 Mo3 177.9(5) . . . . ?
O2 Mo1 O1 Ag1 22.2(8) . . . . ?
O2 Mo1 O17 Mo3 69.5(6) . . . . ?
O3 Mo2 O4 Ag2 -110.9(11) . . . . ?
O8 Mo4 O7 Mo3 -179.7(4) . . . . ?
O10 Mo5 O9 Mo6 -178.7(4) . . . . ?
O13 Mo7 O19 Mo3 -179.2(4) . . . . ?
O14 Mo7 O13 Ag3 120.4(13) . . . . ?
O14 Mo7 O19 Mo3 -71.1(5) . . . . ?
O15 Mo8 O16 Ag4 -10.3(7) . . . . ?
O17 Mo1 O1 Ag1 -83.5(7) . . . . ?
O18 Mo2 O4 Ag2 142.7(10) . . . . ?
O19 Mo7 O13 Ag3 -134.8(12) . . . . ?
O20 Mo8 O16 Ag4 92.1(6) . . . . ?
O21 Mo1 O1 Ag1 -167.4(6) . . . . ?
O21 Mo1 O17 Mo3 -94.9(5) . . . . ?
O21 Mo2 O4 Ag2 -10.8(11) . . . . ?
O21 Mo4 O7 Mo3 75.0(4) . . . . ?
O22 Mo1 O1 Ag1 121.4(6) . . . . ?
O22 Mo1 O17 Mo3 -54.9(9) . . . . ?
O22 Mo2 O4 Ag2 60.5(11) . . . . ?
O22 Mo5 O9 Mo6 75.5(4) . . . . ?
O23 Mo4 O7 Mo3 -76.0(4) . . . . ?
O23 Mo7 O13 Ag3 -51.9(13) . . . . ?
O23 Mo7 O19 Mo3 94.1(4) . . . . ?
O23 Mo8 O16 Ag4 -112.0(6) . . . . ?
O24 Mo5 O9 Mo6 -76.2(4) . . . . ?
O24 Mo7 O13 Ag3 18.2(13) . . . . ?
O24 Mo7 O19 Mo3 57.2(8) . . . . ?
O24 Mo8 O16 Ag4 175.9(6) . . . . ?
O25 Mo1 O1 Ag1 -176.1(7) . . . . ?
O25 Mo1 O17 Mo3 -20.8(4) . . . . ?
O25 Mo4 O7 Mo3 -0.5(4) . . . . ?
O25 Mo5 O9 Mo6 -2.1(11) . . . . ?
O25 Mo7 O13 Ag3 -39(2) . . . . ?
O25 Mo7 O19 Mo3 20.9(4) . . . . ?
O26 Mo2 O4 Ag2 57.9(18) . . . . ?
O26 Mo4 O7 Mo3 -2.8(11) . . . . ?
O26 Mo5 O9 Mo6 -0.9(4) . . . . ?
O26 Mo8 O16 Ag4 176.8(7) . . . . ?
C1 P1 C111 C112 -149.1(6) . . . . ?
C1 P1 C111 C116 35.0(8) . . . . ?
C1 P1 C121 C122 -42.6(6) . . . . ?
C1 P1 C121 C126 131.6(5) . . . . ?
C1 P2 C211 C212 -10.0(8) . . . . ?
C1 P2 C211 C216 167.1(6) . . . . ?
C1 P2 C221 C222 64.7(6) . . . . ?
C1 P2 C221 C226 -115.0(5) . . . . ?
C2 P3 C311 C312 -110.7(6) . . . . ?
C2 P3 C311 C316 64.3(6) . . . . ?
C2 P3 C321 C322 166.7(6) . . . . ?
C2 P3 C321 C326 -11.7(8) . . . . ?
C2 P4 C411 C412 101.5(7) . . . . ?
C2 P4 C411 C416 -73.4(7) . . . . ?
C2 P4 C421 C422 144.2(6) . . . . ?
C2 P4 C421 C426 -38.0(7) . . . . ?
C3 P5 C511 C512 28.7(8) . . . . ?
C3 P5 C511 C516 -154.2(7) . . . . ?
C3 P5 C521 C522 108.2(7) . . . . ?
C3 P5 C521 C526 -70.1(7) . . . . ?
C3 P6 C611 C612 42.3(7) . . . . ?
C3 P6 C611 C616 -134.3(6) . . . . ?
C3 P6 C621 C622 -87.3(8) . . . . ?
C3 P6 C621 C626 88.7(8) . . . . ?
C4 P7 C711 C712 42.7(7) . . . . ?
C4 P7 C711 C716 -137.8(6) . . . . ?
C4 P7 C721 C722 -109.5(8) . . . . ?
C4 P7 C721 C726 66.9(8) . . . . ?
C4 P8 C811 C812 12.3(8) . . . . ?
C4 P8 C811 C816 -165.9(7) . . . . ?
C4 P8 C821 C822 -60.0(6) . . . . ?
C4 P8 C821 C826 110.7(6) . . . . ?
C111 P1 C1 P2 175.1(6) . . . . ?
C111 P1 C121 C122 66.9(6) . . . . ?
C111 P1 C121 C126 -118.9(5) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C116 C111 C112 C113 0.0 . . . . ?
C121 P1 C1 P2 -74.3(7) . . . . ?
C121 P1 C111 C112 102.0(6) . . . . ?
C121 P1 C111 C116 -73.9(7) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C121 C126 C125 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C124 C125 C126 C121 0.0 . . . . ?
C126 C121 C122 C123 0.0 . . . . ?
C211 P2 C1 P1 -168.2(6) . . . . ?
C211 P2 C221 C222 -45.6(6) . . . . ?
C211 P2 C221 C226 134.7(5) . . . . ?
C211 C212 C213 C214 0.0 . . . . ?
C212 C211 C216 C215 0.0 . . . . ?
C212 C213 C214 C215 0.0 . . . . ?
C213 C214 C215 C216 0.0 . . . . ?
C214 C215 C216 C211 0.0 . . . . ?
C216 C211 C212 C213 0.0 . . . . ?
C221 P2 C1 P1 83.9(6) . . . . ?
C221 P2 C211 C212 100.5(7) . . . . ?
C221 P2 C211 C216 -82.3(6) . . . . ?
C221 C222 C223 C224 0.0 . . . . ?
C222 C221 C226 C225 0.0 . . . . ?
C222 C223 C224 C225 0.0 . . . . ?
C223 C224 C225 C226 0.0 . . . . ?
C224 C225 C226 C221 0.0 . . . . ?
C226 C221 C222 C223 0.0 . . . . ?
C311 P3 C2 P4 81.5(7) . . . . ?
C311 P3 C321 C322 -87.7(6) . . . . ?
C311 P3 C321 C326 93.9(6) . . . . ?
C311 C312 C313 C314 0.0 . . . . ?
C312 C311 C316 C315 0.0 . . . . ?
C312 C313 C314 C315 0.0 . . . . ?
C313 C314 C315 C316 0.0 . . . . ?
C314 C315 C316 C311 0.0 . . . . ?
C316 C311 C312 C313 0.0 . . . . ?
C321 P3 C2 P4 -169.8(6) . . . . ?
C321 P3 C311 C312 142.0(5) . . . . ?
C321 P3 C311 C316 -43.0(6) . . . . ?
C321 C322 C323 C324 0.0 . . . . ?
C322 C321 C326 C325 0.0 . . . . ?
C322 C323 C324 C325 0.0 . . . . ?
C323 C324 C325 C326 0.0 . . . . ?
C324 C325 C326 C321 0.0 . . . . ?
C326 C321 C322 C323 0.0 . . . . ?
C411 P4 C2 P3 173.1(6) . . . . ?
C411 P4 C421 C422 -111.0(6) . . . . ?
C411 P4 C421 C426 66.8(6) . . . . ?
C411 C412 C413 C414 0.0 . . . . ?
C412 C411 C416 C415 0.0 . . . . ?
C412 C413 C414 C415 0.0 . . . . ?
C413 C414 C415 C416 0.0 . . . . ?
C414 C415 C416 C411 0.0 . . . . ?
C416 C411 C412 C413 0.0 . . . . ?
C421 P4 C2 P3 -76.2(7) . . . . ?
C421 P4 C411 C412 -10.4(7) . . . . ?
C421 P4 C411 C416 174.8(5) . . . . ?
C421 C422 C423 C424 0.0 . . . . ?
C422 C421 C426 C425 0.0 . . . . ?
C422 C423 C424 C425 0.0 . . . . ?
C423 C424 C425 C426 0.0 . . . . ?
C424 C425 C426 C421 0.0 . . . . ?
C426 C421 C422 C423 0.0 . . . . ?
C511 P5 C3 P6 167.1(6) . . . . ?
C511 P5 C521 C522 -142.5(6) . . . . ?
C511 P5 C521 C526 39.2(6) . . . . ?
C511 C512 C513 C514 0.0 . . . . ?
C512 C511 C516 C515 0.0 . . . . ?
C512 C513 C514 C515 0.0 . . . . ?
C513 C514 C515 C516 0.0 . . . . ?
C514 C515 C516 C511 0.0 . . . . ?
C516 C511 C512 C513 0.0 . . . . ?
C521 P5 C3 P6 -81.7(7) . . . . ?
C521 P5 C511 C512 -82.4(7) . . . . ?
C521 P5 C511 C516 94.7(6) . . . . ?
C521 C522 C523 C524 0.0 . . . . ?
C522 C521 C526 C525 0.0 . . . . ?
C522 C523 C524 C525 0.0 . . . . ?
C523 C524 C525 C526 0.0 . . . . ?
C524 C525 C526 C521 0.0 . . . . ?
C526 C521 C522 C523 0.0 . . . . ?
C611 P6 C3 P5 76.5(7) . . . . ?
C611 P6 C621 C622 21.9(8) . . . . ?
C611 P6 C621 C626 -162.0(6) . . . . ?
C611 C612 C613 C614 0.0 . . . . ?
C612 C611 C616 C615 0.0 . . . . ?
C612 C613 C614 C615 0.0 . . . . ?
C613 C614 C615 C616 0.0 . . . . ?
C614 C615 C616 C611 0.0 . . . . ?
C616 C611 C612 C613 0.0 . . . . ?
C621 P6 C3 P5 -173.3(6) . . . . ?
C621 P6 C611 C612 -67.8(7) . . . . ?
C621 P6 C611 C616 115.6(6) . . . . ?
C621 C622 C623 C624 0.0 . . . . ?
C622 C621 C626 C625 0.0 . . . . ?
C622 C623 C624 C625 0.0 . . . . ?
C623 C624 C625 C626 0.0 . . . . ?
C624 C625 C626 C621 0.0 . . . . ?
C626 C621 C622 C623 0.0 . . . . ?
C711 P7 C4 P8 79.4(7) . . . . ?
C711 P7 C721 C722 0.4(8) . . . . ?
C711 P7 C721 C726 176.8(6) . . . . ?
C711 C712 C713 C714 0.0 . . . . ?
C712 C711 C716 C715 0.0 . . . . ?
C712 C713 C714 C715 0.0 . . . . ?
C713 C714 C715 C716 0.0 . . . . ?
C714 C715 C716 C711 0.0 . . . . ?
C716 C711 C712 C713 0.0 . . . . ?
C721 P7 C4 P8 -171.6(6) . . . . ?
C721 P7 C711 C712 -62.9(7) . . . . ?
C721 P7 C711 C716 116.6(6) . . . . ?
C721 C722 C723 C724 0.0 . . . . ?
C722 C721 C726 C725 0.0 . . . . ?
C722 C723 C724 C725 0.0 . . . . ?
C723 C724 C725 C726 0.0 . . . . ?
C724 C725 C726 C721 0.0 . . . . ?
C726 C721 C722 C723 0.0 . . . . ?
C811 P8 C4 P7 169.9(6) . . . . ?
C811 P8 C821 C822 49.9(6) . . . . ?
C811 P8 C821 C826 -139.5(5) . . . . ?
C811 C812 C813 C814 0.0 . . . . ?
C812 C811 C816 C815 0.0 . . . . ?
C812 C813 C814 C815 0.0 . . . . ?
C813 C814 C815 C816 0.0 . . . . ?
C814 C815 C816 C811 0.0 . . . . ?
C816 C811 C812 C813 0.0 . . . . ?
C821 P8 C4 P7 -82.8(7) . . . . ?
C821 P8 C811 C812 -95.3(6) . . . . ?
C821 P8 C811 C816 86.5(6) . . . . ?
C821 C822 C823 C824 0.0 . . . . ?
C822 C821 C826 C825 0.0 . . . . ?
C822 C823 C824 C825 0.0 . . . . ?
C823 C824 C825 C826 0.0 . . . . ?
C824 C825 C826 C821 0.0 . . . . ?
C826 C821 C822 C823 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.328 0.250 0.720 1470.0 286.0 ?
2 -0.936 0.750 0.220 1470.0 286.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.502(12)
2 0.498(12)

