# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_xwj-zd-ag_auto
_database_code_depnum_ccdc_archive 'CCDC 2424718'
loop_
_audit_author_name
_audit_author_address
'Wenjing Xu'
;University of Jinan
China
;
_audit_update_record             
;
2025-12-12 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_xwj-zd-ag_auto      
;
PROBLEM: Unit-Cell Contains Solvent Accessible VOIDS .LE.        522 Ang**3
RESPONSE: This crystal has a porous structure.
;
_vrf_PLAT973_xwj-zd-ag_auto      
;
PROBLEM: Check Calcd Positive Resid. Density on       Mo1       1.72 eA-3
RESPONSE: Mo1 is a heavy atom and this alert is often found for molecules of this type.
;
# Added during the CSD deposition process: Friday 12 December 2025 12:42 PM
# end Validation Reply Form

_audit_creation_date             2025-05-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Ag2.667 C26 Mn Mo6 N9.5 O26, C1.333 N, 2(C0.278 N0.333)'
_chemical_formula_sum            'C27.89 Ag2.67 Mn Mo6 N11.17 O26'
_chemical_formula_weight         1825.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   20.3614(2)
_cell_length_b                   20.3614(2)
_cell_length_c                   24.6912(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8865.2(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    18249
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      71.9380
_cell_measurement_theta_min      2.4820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    19.384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5135
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36565
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        66.589
_diffrn_reflns_theta_max         66.589
_diffrn_reflns_theta_min         2.506
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  11.00   1.00    0.70    --  -46.82  93.00  78.00   69
  2  ω    -16.00  70.00   1.00    0.70    --   46.82 -93.00 -33.00   86
  3  ω    -96.00 -50.00   1.00    1.50    -- -102.00  93.00  78.00   46
  4  ω   -153.00-128.00   1.00    1.50    -- -102.00 -93.00 -33.00   25
  5  ω    122.00 147.00   1.00    1.50    --  108.50  93.00  78.00   25
  6  ω     36.00 102.00   1.00    1.50    --  108.50 -93.00 -33.00   66
  7  ω    -22.00  28.00   1.00    0.70    --  -46.82  19.00  90.00   50
  8  ω    -22.00  25.00   1.00    0.70    --  -46.82  19.00 -30.00   47
  9  ω    -25.00  44.00   1.00    0.70    --   46.82 -37.00 120.00   69
 10  ω   -170.00 -91.00   1.00    1.50    -- -102.00 -15.00 -90.00   79
 11  ω   -170.00 -91.00   1.00    1.50    -- -102.00 -30.00-120.00   79
 12  ω    -65.00 -30.00   1.00    1.50    -- -102.00  61.00-120.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0397959000
_diffrn_orient_matrix_UB_12      0.0391981000
_diffrn_orient_matrix_UB_13      0.0532028000
_diffrn_orient_matrix_UB_21      -0.0135954000
_diffrn_orient_matrix_UB_22      -0.0764619000
_diffrn_orient_matrix_UB_23      0.0223860000
_diffrn_orient_matrix_UB_31      0.0765788000
_diffrn_orient_matrix_UB_32      0.0158285000
_diffrn_orient_matrix_UB_33      -0.0236097000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4595
_reflns_number_total             5133
_reflns_odcompleteness_completeness 96.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.833
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.296
_refine_ls_extinction_coef       0.00029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5133
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.047
_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)+(0.1335P)²+29.5075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1789
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C21-C10
 1.45 with sigma of 0.02
 N5-C10
 1.15 with sigma of 0.02
 C4-N7
 1.15 with sigma of 0.02
 C11-C4
 1.45 with sigma of 0.02
 C3-C00V
 1.45 with sigma of 0.02
 C3-C9
 1.45 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(N00Y) \\sim Ueq, Uanis(C00X)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N00Y) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O60) \\sim Ueq, Uanis(O14) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C10) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(N7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C12) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C1, C00X
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Ag3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C2)=Sof(O60)=Sof(Ag6)=1-FVAR(1)
 Sof(O14)=Sof(Ag3)=Sof(C1)=FVAR(1)
 Fixed Sof: N00Y(0.5) N4(0.75) C10(0.33333) C21(0.33333) C4(0.16667)
 C11(0.11111) N3(0.5) C6(0.5) C3(0.5) C9(0.5) C12(0.5) C13(0.5)
;
_atom_sites_solution_hydrogens   .
_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 0.85924(3) 0.43072(3) 0.58833(2) 0.0317(2) Uani 1 1 d . . . . .
Mo2 Mo 1.15507(3) 0.66665(3) 0.52557(2) 0.0325(2) Uani 1 1 d . . . . .
Mo3 Mo 1.01573(3) 0.59608(3) 0.61518(2) 0.0330(2) Uani 1 1 d . . . . .
Mn06 Mn 1.000000 0.500000 0.500000 0.0281(4) Uani 1 2 d S . P . .
O1 O 1.0267(3) 0.6092(3) 0.5219(2) 0.0331(11) Uani 1 1 d . . . . .
O2 O 1.1454(3) 0.6546(3) 0.4492(2) 0.0353(11) Uani 1 1 d . . . . .
O3 O 1.0125(3) 0.5251(3) 0.4224(2) 0.0327(10) Uani 1 1 d . . . . .
O4 O 0.8922(3) 0.4644(3) 0.49763(19) 0.0302(10) Uani 1 1 d . . . . .
O5 O 0.9110(3) 0.5392(3) 0.5954(2) 0.0337(11) Uani 1 1 d . . . . .
O6 O 1.1158(3) 0.6190(3) 0.5943(2) 0.0349(11) Uani 1 1 d . . . . .
O7 O 0.7699(3) 0.4165(3) 0.5765(2) 0.0364(11) Uani 1 1 d . . . . .
O8 O 1.2447(3) 0.6810(3) 0.5344(2) 0.0365(11) Uani 1 1 d . . . . .
O9 O 1.0136(3) 0.5624(3) 0.6795(2) 0.0396(12) Uani 1 1 d . . . . .
O10 O 1.1629(3) 0.7539(3) 0.5335(2) 0.0405(12) Uani 1 1 d . . . . .
O11 O 0.8595(3) 0.4029(3) 0.6536(2) 0.0393(11) Uani 1 1 d . . . . .
O14 O 1.0260(14) 0.6772(13) 0.6269(10) 0.045(7) Uani 0.45(2) 1 d . U P A 1
O13 O 0.9987(4) 0.7255(4) 0.3832(3) 0.0600(17) Uani 1 1 d . . . . .
N1 N 0.8959(4) 0.6216(4) 0.4211(3) 0.0390(14) Uani 1 1 d . . . . .
C00L C 0.9356(4) 0.5849(4) 0.4471(3) 0.0336(15) Uani 1 1 d . . . . .
C00M C 0.8687(4) 0.5112(4) 0.4689(3) 0.0338(15) Uani 1 1 d . . . . .
C00N C 0.9880(4) 0.6390(4) 0.4914(3) 0.0362(16) Uani 1 1 d . . . . .
C00O C 0.9789(4) 0.5680(4) 0.4021(3) 0.0373(16) Uani 1 1 d . . . . .
C00P C 0.9326(5) 0.6928(5) 0.3968(4) 0.050(2) Uani 1 1 d . . . . .
N2 N 0.8863(5) 0.7216(5) 0.3917(4) 0.075(3) Uani 1 1 d . . . . .
C00V C 0.9142(8) 0.7985(8) 0.3693(7) 0.098(5) Uani 1 1 d D . . . .
C00X C 0.7817(8) 0.5842(10) 0.6429(7) 0.102(5) Uani 1 1 d . U . . .
N00Y N 0.8435(8) 0.5365(8) 0.7152(7) 0.046(3) Uani 0.5 1 d . U P . .
Ag3 Ag 0.9052(4) 0.4758(5) 0.7423(3) 0.0459(10) Uani 0.45(2) 1 d . . P A 1
Ag1 Ag 0.666667 0.333333 0.52016(4) 0.0343(3) Uani 1 3 d S T P . .
N4 N 0.8401(10) 0.3594(10) 0.7845(7) 0.103(5) Uani 0.75 1 d . U P . .
C8 C 0.7977(13) 0.3096(14) 0.8079(9) 0.144(7) Uani 1 1 d . U . . .
C7 C 0.7528(14) 0.2333(15) 0.8347(12) 0.168(9) Uani 1 1 d . U . . .
C1 C 0.843(2) 0.520(2) 0.7449(16) 0.098(8) Uani 0.45(2) 1 d . U P A 1
C2 C 0.8141(9) 0.5551(9) 0.6864(7) 0.047(5) Uani 0.55(2) 1 d . U P A 2
O60 O 1.0269(9) 0.6874(9) 0.6202(7) 0.031(4) Uani 0.55(2) 1 d . U P A 2
Ag6 Ag 0.9081(4) 0.4575(6) 0.7443(3) 0.0601(12) Uani 0.55(2) 1 d . . P A 2
N5 N 1.000000 0.7083(8) 0.750000 0.091(5) Uani 1 2 d DS T P . .
C10 C 0.952(2) 0.723(2) 0.7339(18) 0.089(11) Uani 0.3333 1 d D U P . .
C21 C 0.905(2) 0.746(2) 0.7077(16) 0.094(12) Uani 0.3333 1 d D U P . .
N7 N 0.666667 0.333333 0.6854(7) 0.078(5) Uani 1 3 d DS TU P . .
C4 C 0.666667 0.333333 0.7324(11) 0.128(12) Uani 0.5 3 d DS TU P . .
C11 C 0.666667 0.333333 0.7906(13) 0.106(19) Uani 0.3333 3 d DS TU P . .
C5 C 1.000000 0.3604(11) 0.750000 0.081(5) Uani 1 2 d S TU P A .
N3 N 0.9696(13) 0.3926(15) 0.7537(9) 0.094(7) Uani 0.5 1 d . . P . .
C6 C 0.9690(17) 0.2793(18) 0.7508(15) 0.105(9) Uani 0.5 1 d . U P . .
N6 N 0.8917(5) 0.7747(5) 0.5105(5) 0.078(3) Uani 1 1 d . U . . .
C3 C 0.8571(16) 0.8219(18) 0.3794(13) 0.105(9) Uani 0.5 1 d D U P . .
C9 C 0.831(2) 0.823(2) 0.4354(13) 0.116(11) Uani 0.5 1 d D U P . .
C12 C 0.874(3) 0.722(3) 0.5664(18) 0.132(13) Uani 0.5 1 d . U P . .
C13 C 0.771(2) 0.842(2) 0.4432(17) 0.120(11) Uani 0.5 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O2 1.929(5) 7_766 ?
Mo1 O3 2.312(5) 7_766 ?
Mo1 O4 2.340(5) . ?
Mo1 O5 1.922(5) . ?
Mo1 O7 1.719(5) . ?
Mo1 O11 1.708(5) . ?
Mo2 O1 2.270(5) . ?
Mo2 O2 1.899(5) . ?
Mo2 O4 2.409(5) 7_766 ?
Mo2 O6 1.919(5) . ?
Mo2 O8 1.712(5) . ?
Mo2 O10 1.714(5) . ?
Mo3 O1 2.316(5) . ?
Mo3 O3 2.420(5) 7_766 ?
Mo3 O5 1.913(5) . ?
Mo3 O6 1.920(5) . ?
Mo3 O9 1.723(5) . ?
Mo3 O14 1.58(2) . ?
Mo3 O60 1.761(17) . ?
Mn06 O1 2.079(5) . ?
Mn06 O1 2.079(5) 7_766 ?
Mn06 O3 1.967(5) 7_766 ?
Mn06 O3 1.967(5) . ?
Mn06 O4 1.938(5) . ?
Mn06 O4 1.938(5) 7_766 ?
O1 C00N 1.425(9) . ?
O3 C00O 1.443(9) . ?
O4 C00M 1.449(8) . ?
O7 Ag1 2.379(5) . ?
O8 Ag1 2.384(5) 7_766 ?
O9 Ag3 2.546(9) . ?
O9 Ag3 2.492(9) 6_766 ?
O9 Ag6 2.564(9) 6_766 ?
O11 Ag3 2.547(10) . ?
O11 Ag6 2.476(9) . ?
O13 C00P 1.214(10) . ?
N1 C00L 1.493(9) . ?
N1 C00P 1.392(11) . ?
C00L C00M 1.533(9) . ?
C00L C00N 1.542(10) . ?
C00L C00O 1.558(11) . ?
C00P N2 1.341(12) . ?
N2 C00V 1.481(14) . ?
C00V C3 1.482(18) . ?
C00X C1 3.36(4) . ?
C00X C2 1.53(2) . ?
N00Y Ag3 2.26(2) . ?
N00Y C1 0.81(4) . ?
N00Y C2 1.11(2) . ?
N00Y Ag6 2.64(2) . ?
Ag3 Ag3 3.363(14) 6_766 ?
Ag3 N4 2.307(18) . ?
Ag3 N3 2.62(3) . ?
N4 C8 1.11(2) . ?
N4 Ag6 2.032(19) . ?
C8 C7 1.51(3) . ?
Ag6 Ag6 3.254(14) 6_766 ?
Ag6 N3 2.24(3) . ?
N5 C10 1.209(18) . ?
N5 C10 1.209(18) 6_766 ?
C10 C10 1.86(7) 6_766 ?
C10 C21 1.44(2) . ?
N7 C4 1.16(2) . ?
C4 C11 1.44(2) . ?
C5 N3 1.11(3) 6_766 ?
C5 N3 1.11(3) . ?
C5 C6 1.44(4) . ?
C5 C6 1.44(4) 6_766 ?
N3 N3 1.09(4) 6_766 ?
C6 C6 1.09(6) 6_766 ?
N6 C12 1.67(5) . ?
N6 C13 1.40(4) 9_656 ?
C3 C9 1.489(19) . ?
C9 C13 1.46(5) . ?
C12 C13 1.09(5) 9_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mo1 O3 80.37(19) 7_766 7_766 ?
O2 Mo1 O4 71.42(19) 7_766 . ?
O3 Mo1 O4 70.96(17) 7_766 . ?
O5 Mo1 O2 146.1(2) . 7_766 ?
O5 Mo1 O3 72.49(18) . 7_766 ?
O5 Mo1 O4 80.65(18) . . ?
O7 Mo1 O2 101.3(2) . 7_766 ?
O7 Mo1 O3 160.1(2) . 7_766 ?
O7 Mo1 O4 90.6(2) . . ?
O7 Mo1 O5 97.7(2) . . ?
O11 Mo1 O2 99.3(2) . 7_766 ?
O11 Mo1 O3 92.7(2) . 7_766 ?
O11 Mo1 O4 162.1(2) . . ?
O11 Mo1 O5 101.8(2) . . ?
O11 Mo1 O7 106.4(2) . . ?
O1 Mo2 O4 72.55(17) . 7_766 ?
O2 Mo2 O1 82.83(19) . . ?
O2 Mo2 O4 70.27(19) . 7_766 ?
O2 Mo2 O6 145.3(2) . . ?
O6 Mo2 O1 72.15(19) . . ?
O6 Mo2 O4 79.39(18) . 7_766 ?
O8 Mo2 O1 161.4(2) . . ?
O8 Mo2 O2 100.5(2) . . ?
O8 Mo2 O4 91.2(2) . 7_766 ?
O8 Mo2 O6 96.4(2) . . ?
O8 Mo2 O10 105.7(2) . . ?
O10 Mo2 O1 91.4(2) . . ?
O10 Mo2 O2 101.4(2) . . ?
O10 Mo2 O4 162.5(2) . 7_766 ?
O10 Mo2 O6 102.8(2) . . ?
O1 Mo3 O3 72.34(17) . 7_766 ?
O5 Mo3 O1 80.18(19) . . ?
O5 Mo3 O3 70.12(18) . 7_766 ?
O5 Mo3 O6 143.6(2) . . ?
O6 Mo3 O1 71.05(19) . . ?
O6 Mo3 O3 80.08(18) . 7_766 ?
O9 Mo3 O1 160.9(2) . . ?
O9 Mo3 O3 90.1(2) . 7_766 ?
O9 Mo3 O5 101.3(2) . . ?
O9 Mo3 O6 99.0(2) . . ?
O9 Mo3 O60 108.7(6) . . ?
O14 Mo3 O1 96.1(9) . . ?
O14 Mo3 O3 166.6(9) . 7_766 ?
O14 Mo3 O5 101.7(9) . . ?
O14 Mo3 O6 103.0(9) . . ?
O14 Mo3 O9 102.2(9) . . ?
O60 Mo3 O1 89.7(6) . . ?
O60 Mo3 O5 100.0(6) . . ?
O60 Mo3 O6 101.6(6) . . ?
O1 Mn06 O1 180.0 . 7_766 ?
O3 Mn06 O1 92.6(2) 7_766 7_766 ?
O3 Mn06 O1 92.6(2) . . ?
O3 Mn06 O1 87.4(2) 7_766 . ?
O3 Mn06 O1 87.4(2) . 7_766 ?
O3 Mn06 O3 180.0 7_766 . ?
O4 Mn06 O1 87.14(19) . 7_766 ?
O4 Mn06 O1 87.14(19) 7_766 . ?
O4 Mn06 O1 92.86(19) 7_766 7_766 ?
O4 Mn06 O1 92.85(19) . . ?
O4 Mn06 O3 87.51(19) 7_766 . ?
O4 Mn06 O3 92.50(19) . . ?
O4 Mn06 O3 87.50(19) . 7_766 ?
O4 Mn06 O3 92.50(19) 7_766 7_766 ?
O4 Mn06 O4 180.0 . 7_766 ?
Mo2 O1 Mo3 92.28(17) . . ?
Mn06 O1 Mo2 100.34(19) . . ?
Mn06 O1 Mo3 100.2(2) . . ?
C00N O1 Mo2 122.7(4) . . ?
C00N O1 Mo3 122.1(4) . . ?
C00N O1 Mn06 114.4(4) . . ?
Mo2 O2 Mo1 123.3(3) . 7_766 ?
Mo1 O3 Mo3 90.00(17) 7_766 7_766 ?
Mn06 O3 Mo1 100.8(2) . 7_766 ?
Mn06 O3 Mo3 100.08(19) . 7_766 ?
C00O O3 Mo1 120.7(4) . 7_766 ?
C00O O3 Mo3 122.8(4) . 7_766 ?
C00O O3 Mn06 117.1(4) . . ?
Mo1 O4 Mo2 90.34(16) . 7_766 ?
Mn06 O4 Mo1 100.7(2) . . ?
Mn06 O4 Mo2 99.93(19) . 7_766 ?
C00M O4 Mo1 121.4(4) . . ?
C00M O4 Mo2 122.1(4) . 7_766 ?
C00M O4 Mn06 117.0(4) . . ?
Mo3 O5 Mo1 121.6(2) . . ?
Mo2 O6 Mo3 118.9(3) . . ?
Mo1 O7 Ag1 134.7(3) . . ?
Mo2 O8 Ag1 135.6(3) . 7_766 ?
Mo3 O9 Ag3 132.7(3) . . ?
Mo3 O9 Ag3 143.5(3) . 6_766 ?
Mo3 O9 Ag6 145.5(3) . 6_766 ?
Ag3 O9 Ag3 83.7(3) 6_766 . ?
Ag3 O9 Ag6 81.4(3) . 6_766 ?
Ag3 O9 Ag6 9.1(2) 6_766 6_766 ?
Mo1 O11 Ag3 132.7(3) . . ?
Mo1 O11 Ag6 140.4(4) . . ?
C00P N1 C00L 124.3(6) . . ?
N1 C00L C00M 101.7(6) . . ?
N1 C00L C00N 107.6(6) . . ?
N1 C00L C00O 108.2(6) . . ?
C00M C00L C00N 114.1(6) . . ?
C00M C00L C00O 111.0(6) . . ?
C00N C00L C00O 113.4(6) . . ?
O4 C00M C00L 113.1(6) . . ?
O1 C00N C00L 113.8(6) . . ?
O3 C00O C00L 112.3(6) . . ?
O13 C00P N1 124.1(8) . . ?
O13 C00P N2 124.3(8) . . ?
N2 C00P N1 111.5(8) . . ?
C00P N2 C00V 121.0(9) . . ?
N2 C00V C3 109.2(16) . . ?
C1 N00Y Ag3 52(3) . . ?
C2 N00Y Ag6 154.1(14) . . ?
O9 Ag3 O9 88.4(3) 6_766 . ?
O9 Ag3 O11 79.5(3) . . ?
O9 Ag3 O11 162.6(4) 6_766 . ?
O9 Ag3 Ag3 48.8(2) 6_766 6_766 ?
O9 Ag3 Ag3 47.4(2) . 6_766 ?
O9 Ag3 N3 88.4(6) . . ?
O9 Ag3 N3 84.6(6) 6_766 . ?
O11 Ag3 Ag3 114.4(3) . 6_766 ?
O11 Ag3 N3 82.6(6) . . ?
N00Y Ag3 O9 88.2(5) . . ?
N00Y Ag3 O9 106.7(5) . 6_766 ?
N00Y Ag3 O11 85.6(5) . . ?
N00Y Ag3 Ag3 120.8(4) . 6_766 ?
N00Y Ag3 N4 120.3(7) . . ?
N00Y Ag3 N3 168.1(7) . . ?
N4 Ag3 O9 97.6(5) . 6_766 ?
N4 Ag3 O9 147.2(6) . . ?
N4 Ag3 O11 86.3(5) . . ?
N4 Ag3 Ag3 116.3(5) . 6_766 ?
N4 Ag3 N3 60.3(7) . . ?
N3 Ag3 Ag3 63.8(5) . 6_766 ?
O7 Ag1 O7 89.26(18) 3_665 2_655 ?
O7 Ag1 O7 89.26(17) 3_665 . ?
O7 Ag1 O7 89.26(17) . 2_655 ?
O7 Ag1 O8 91.64(18) 2_655 9_546 ?
O7 Ag1 O8 87.97(17) 3_665 9_546 ?
O7 Ag1 O8 87.97(17) . 7_766 ?
O7 Ag1 O8 87.97(17) 2_655 8_566 ?
O7 Ag1 O8 177.08(17) 2_655 7_766 ?
O7 Ag1 O8 91.64(18) . 8_566 ?
O7 Ag1 O8 177.08(17) 3_665 8_566 ?
O7 Ag1 O8 177.08(17) . 9_546 ?
O7 Ag1 O8 91.64(18) 3_665 7_766 ?
O8 Ag1 O8 91.18(18) 7_766 8_566 ?
O8 Ag1 O8 91.18(18) 7_766 9_546 ?
O8 Ag1 O8 91.18(18) 9_546 8_566 ?
C8 N4 Ag3 164(2) . . ?
C8 N4 Ag6 172(2) . . ?
N4 C8 C7 165(3) . . ?
N00Y C1 C00X 23(3) . . ?
N00Y C2 C00X 173.7(18) . . ?
O9 Ag6 N00Y 94.4(5) 6_766 . ?
O9 Ag6 Ag6 53.1(3) 6_766 6_766 ?
O11 Ag6 O9 162.4(4) . 6_766 ?
O11 Ag6 N00Y 79.6(5) . . ?
O11 Ag6 Ag6 115.0(4) . 6_766 ?
N00Y Ag6 Ag6 117.0(4) . 6_766 ?
N4 Ag6 O9 103.0(6) . 6_766 ?
N4 Ag6 O11 94.5(6) . . ?
N4 Ag6 N00Y 115.5(7) . . ?
N4 Ag6 Ag6 123.0(6) . 6_766 ?
N4 Ag6 N3 71.1(9) . . ?
N3 Ag6 O9 91.3(7) . 6_766 ?
N3 Ag6 O11 92.6(7) . . ?
N3 Ag6 N00Y 169.9(7) . . ?
N3 Ag6 Ag6 60.6(6) . 6_766 ?
C10 N5 C10 100(4) . 6_766 ?
N5 C10 C10 40(2) . 6_766 ?
N5 C10 C21 171(4) . . ?
C21 C10 C10 136(3) . 6_766 ?
N7 C4 C11 180.00(2) . . ?
N3 C5 N3 59(3) 6_766 . ?
N3 C5 C6 172(2) 6_766 . ?
N3 C5 C6 128.5(17) . . ?
N3 C5 C6 172(2) . 6_766 ?
N3 C5 C6 128.5(17) 6_766 6_766 ?
C6 C5 C6 44(2) . 6_766 ?
C5 N3 Ag3 168.7(16) . . ?
C5 N3 Ag6 169.4(17) . . ?
N3 N3 Ag3 114.1(7) 6_766 . ?
N3 N3 Ag6 117.4(8) 6_766 . ?
N3 N3 C5 60.6(14) 6_766 . ?
C6 C6 C5 67.8(12) 6_766 . ?
C13 N6 C12 40(2) 9_656 . ?
C00V C3 C9 121(3) . . ?
C13 C9 C3 119(3) . . ?
C13 C12 N6 56(3) 9_656 . ?
N6 C13 C9 117(3) 8_566 . ?
C12 C13 N6 84(4) 8_566 8_566 ?
C12 C13 C9 159(5) 8_566 . ?

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 O3 C00O C00L -124.9(5) 7_766 . . . ?
Mo1 O4 C00M C00L 120.8(5) . . . . ?
Mo2 O1 C00N C00L 120.1(5) . . . . ?
Mo2 O4 C00M C00L -126.1(5) 7_766 . . . ?
Mo3 O1 C00N C00L -122.6(5) . . . . ?
Mo3 O3 C00O C00L 122.6(5) 7_766 . . . ?
Mn06 O1 C00N C00L -1.6(7) . . . . ?
Mn06 O3 C00O C00L -1.6(7) . . . . ?
Mn06 O4 C00M C00L -2.9(8) . . . . ?
O1 Mo2 O2 Mo1 -94.2(3) . . . 7_766 ?
O1 Mo2 O8 Ag1 86.0(8) . . . 7_766 ?
O1 Mo3 O9 Ag3 84.3(9) . . . 6_766 ?
O1 Mo3 O9 Ag3 -100.7(7) . . . . ?
O1 Mo3 O9 Ag6 69.0(10) . . . 6_766 ?
O2 Mo1 O7 Ag1 -9.5(4) 7_766 . . . ?
O2 Mo1 O11 Ag3 157.0(4) 7_766 . . . ?
O2 Mo1 O11 Ag6 149.7(5) 7_766 . . . ?
O2 Mo2 O8 Ag1 -12.7(4) . . . 7_766 ?
O3 Mo1 O7 Ag1 83.5(7) 7_766 . . . ?
O3 Mo1 O11 Ag3 76.3(4) 7_766 . . . ?
O3 Mo1 O11 Ag6 69.1(5) 7_766 . . . ?
O3 Mo3 O9 Ag3 107.2(6) 7_766 . . 6_766 ?
O3 Mo3 O9 Ag3 -77.8(4) 7_766 . . . ?
O3 Mo3 O9 Ag6 91.9(7) 7_766 . . 6_766 ?
O4 Mo1 O7 Ag1 61.7(4) . . . . ?
O4 Mo1 O11 Ag3 99.9(8) . . . . ?
O4 Mo1 O11 Ag6 92.6(9) . . . . ?
O4 Mo2 O2 Mo1 -20.2(2) 7_766 . . 7_766 ?
O4 Mo2 O8 Ag1 57.4(4) 7_766 . . 7_766 ?
O5 Mo1 O7 Ag1 142.4(3) . . . . ?
O5 Mo1 O11 Ag3 3.7(4) . . . . ?
O5 Mo1 O11 Ag6 -3.6(6) . . . . ?
O5 Mo3 O9 Ag3 -8.1(5) . . . . ?
O5 Mo3 O9 Ag3 176.9(6) . . . 6_766 ?
O5 Mo3 O9 Ag6 161.6(7) . . . 6_766 ?
O6 Mo2 O2 Mo1 -50.6(5) . . . 7_766 ?
O6 Mo2 O8 Ag1 136.9(4) . . . 7_766 ?
O6 Mo3 O9 Ag3 27.2(6) . . . 6_766 ?
O6 Mo3 O9 Ag3 -157.8(4) . . . . ?
O6 Mo3 O9 Ag6 11.9(7) . . . 6_766 ?
O7 Mo1 O11 Ag3 -98.2(4) . . . . ?
O7 Mo1 O11 Ag6 -105.5(5) . . . . ?
O8 Mo2 O2 Mo1 67.3(3) . . . 7_766 ?
O10 Mo2 O2 Mo1 175.8(3) . . . 7_766 ?
O10 Mo2 O8 Ag1 -117.8(4) . . . 7_766 ?
O11 Mo1 O7 Ag1 -112.8(4) . . . . ?
O14 Mo3 O9 Ag3 96.7(10) . . . . ?
O14 Mo3 O9 Ag3 -78.3(11) . . . 6_766 ?
O13 C00P N2 C00V -1.1(19) . . . . ?
N1 C00L C00M O4 -178.9(6) . . . . ?
N1 C00L C00N O1 176.7(6) . . . . ?
N1 C00L C00O O3 -173.8(6) . . . . ?
N1 C00P N2 C00V 177.2(12) . . . . ?
C00L N1 C00P O13 17.3(15) . . . . ?
C00L N1 C00P N2 -161.0(8) . . . . ?
C00M C00L C00N O1 64.7(8) . . . . ?
C00M C00L C00O O3 -63.1(8) . . . . ?
C00N C00L C00M O4 -63.4(8) . . . . ?
C00N C00L C00O O3 66.9(8) . . . . ?
C00O C00L C00M O4 66.3(8) . . . . ?
C00O C00L C00N O1 -63.7(8) . . . . ?
C00P N1 C00L C00M 177.2(8) . . . . ?
C00P N1 C00L C00N 57.0(10) . . . . ?
C00P N1 C00L C00O -65.9(9) . . . . ?
C00P N2 C00V C3 -167.7(17) . . . . ?
N2 C00V C3 C9 57(3) . . . . ?
C00V C3 C9 C13 -176(3) . . . . ?
Ag3 N00Y C1 C00X -160(4) . . . . ?
Ag3 N4 C8 C7 175(6) . . . . ?
O60 Mo3 O9 Ag6 -93.7(9) . . . 6_766 ?
N3 C5 N3 Ag3 65(9) 6_766 . . . ?
N3 C5 N3 Ag6 82(10) 6_766 . . . ?
N3 C5 C6 C6 -175(3) . . . 6_766 ?
C6 C5 N3 Ag3 -111(9) . . . . ?
C6 C5 N3 Ag6 -94(11) . . . . ?
C6 C5 N3 N3 -176(2) . . . 6_766 ?
C3 C9 C13 N6 -145(3) . . . 8_566 ?
C3 C9 C13 C12 24(15) . . . 8_566 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.940
_oxdiff_exptl_absorpt_empirical_full_min 0.580
####################################################################### 
# 
# 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_0906-20_auto
_database_code_depnum_ccdc_archive 'CCDC 2500935'
loop_
_audit_author_name
_audit_author_address
'Wenjing Xu'
;University of Jinan
China
;
_audit_update_record             
;
2025-12-12 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_audit_creation_date             2025-12-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C18 H34 Mn Mo6 N4 O26, C18 H33 Mn Mo6 N4 O26, 4(C2 H6 O S), 4(C16 H36 N), C16 H35 N, C15.25 H31.25 N, C2 H5 O S'
_chemical_formula_sum            'C141.25 H306.25 Mn2 Mo12 N14 O57 S5'
_chemical_formula_weight         4534.69
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   27.8840(3)
_cell_length_b                   27.9982(2)
_cell_length_c                   28.3825(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.1080(10)
_cell_angle_gamma                90
_cell_volume                     19724.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18249
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.9380
_cell_measurement_theta_min      2.4820
_shelx_estimated_absorpt_T_max   0.496
_shelx_estimated_absorpt_T_min   0.496
_exptl_absorpt_coefficient_mu    8.150
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9367
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            85121
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         2.356
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                30284
_reflns_number_total             34715
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         3.941
_refine_diff_density_min         -4.777
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       0.0000102(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2125
_refine_ls_number_reflns         34715
_refine_ls_number_restraints     369
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.1292
_refine_ls_restrained_S_all      1.169
_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)+1259.9935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2845
_refine_ls_wR_factor_ref         0.2882
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C93-C129
 1.6 with sigma of 0.02
 H13S-H13T
 2.2 with sigma of 0.02
 H13T-H13S
 3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C85)
\\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C61) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C129) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O19) \\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O15)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C52) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C105)
\\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq,
Uanis(C114) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C122) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C131) \\sim Ueq,
Uanis(C132) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(O58)
\\sim Ueq, Uanis(S5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(C98) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C126) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C115) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C44)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C123) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C104) \\sim Ueq, Uanis(C121) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C66) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C82) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C128) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C136) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C108) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C69) \\sim Ueq, Uanis(N12) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C101)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(N17) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(N4)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C71) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C37) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C127) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C72) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C126(0.75) H126(0.75) C135(0.5) H135(0.5)
5.a Riding coordinates:
 C129(H12Q,H12R,H12S)
5.b Ternary CH refined with riding coordinates:
 C126(H126)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C11(H11J,
 H11K), C10(H10C,H10D), C14(H14G,H14H), C12(H12A,H12B), C15(H15A,H15B),
 C140(H14A,H14B), C141(H14E,H14F), C138(H13A,H13B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B),
  C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
  C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C48(H48A,H48B), C49(H49A,
 H49B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B),
 C55(H55A,H55B), C56(H56A,H56B), C142(H14C,H14D), C58(H58A,H58B), C60(H60A,
 H60B), C61(H61A,H61B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B),
 C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C73(H73A,H73B),
  C75(H75A,H75B), C77(H77A,H77B), C78(H78A,H78B), C82(H82A,H82B), C83(H83A,
 H83B), C84(H84A,H84B), C85(H85A,H85B), C88(H88A,H88B), C89(H89A,H89B),
 C90(H90A,H90B), C96(H96A,H96B), C101(H10M,H10N), C102(H10K,H10L), C103(H10G,
 H10H), C104(H10R,H10S), C105(H10I,H10J), C106(H10A,H10B), C107(H10T,H10U),
 C108(H10V,H10W), C109(H10E,H10F), C110(H11L,H11M), C112(H11Q,H11R), C114(H11S,
 H11T), C117(H11E,H11F), C118(H11A,H11B), C119(H11C,H11D), C120(H12T,H12U),
 C125(H12F,H12G), C130(H13F,H13G), C136(H13S,H13T), C13(H13H,H13I), C72(H72A,
 H72B)
5.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N5(H5), N6(H6), C3(H3), N8(H8), N10(H10), N16(H16), N18(H18),
 C93(H93), C115(H115), C135(H135)
5.e Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C59(H59A,H59B,H59C), C62(H62A,H62B,H62C), C70(H70A,H70B,
 H70C), C71(H71A,H71B,H71C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C79(H79A,
 H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C86(H86A,H86B,H86C),
 C87(H87A,H87B,H87C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C94(H94A,H94B,
 H94C), C95(H95A,H95B,H95C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C99(H99A,
 H99B,H99C), C100(H10O,H10P,H10Q), C57(H57A,H57B,H57C), C111(H11N,H11O,H11P),
 C113(H11U,H11V,H11W), C116(H11G,H11H,H11I), C121(H12V,H12W,H12X), C122(H12C,
 H12D,H12E), C123(H12K,H12L,H12M), C124(H12N,H12O,H12P), C127(H12H,H12I,H12J),
 C128(H12Y,H,HA), C131(H13C,H13D,H13E), C132(H13M,H13N,H13O), C133(H13J,H13K,
 H13L), C134(H13P,H13Q,H13R), C137(H13U,H13V,H13W)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.27451(4) 0.69642(4) 0.34445(5) 0.0221(3) Uani 1 1 d . . . . .
Mo2 Mo 0.65240(4) 0.81855(4) 0.72005(4) 0.0213(3) Uani 1 1 d . . . . .
Mo3 Mo 0.76827(4) 0.64873(5) 0.83951(5) 0.0248(3) Uani 1 1 d . . . . .
Mo4 Mo 0.68008(5) 0.73815(5) 0.81753(5) 0.0249(3) Uani 1 1 d . . . . .
Mo5 Mo 0.80927(5) 0.72284(5) 0.67086(4) 0.0233(3) Uani 1 1 d . . . . .
Mo6 Mo 0.33841(4) 0.69016(5) 0.26927(5) 0.0246(3) Uani 1 1 d . . . . .
Mo7 Mo 0.83621(4) 0.64284(4) 0.76828(5) 0.0228(3) Uani 1 1 d . . . . .
Mo8 Mo 0.71781(5) 0.80997(5) 0.64701(4) 0.0245(3) Uani 1 1 d . . . . .
Mo9 Mo 0.18093(5) 0.78105(5) 0.32184(5) 0.0269(3) Uani 1 1 d . . . . .
Mo10 Mo 0.15131(5) 0.86003(5) 0.22414(6) 0.0304(3) Uani 1 1 d . . . . .
Mo11 Mo 0.21598(5) 0.85475(5) 0.14946(6) 0.0340(3) Uani 1 1 d . . . . .
Mo12 Mo 0.30787(5) 0.76869(6) 0.17084(5) 0.0336(3) Uani 1 1 d . . . . .
Mn1 Mn 0.74450(8) 0.73059(8) 0.74423(8) 0.0163(4) Uani 1 1 d . . . . .
Mn2 Mn 0.24434(8) 0.77458(9) 0.24617(9) 0.0230(5) Uani 1 1 d . . . . .
S1 S 1.01229(16) 0.80974(16) 1.02678(16) 0.0361(9) Uani 1 1 d . . . . .
S2 S -0.02212(17) 0.68940(17) -0.03526(17) 0.0394(10) Uani 1 1 d . . . . .
S3 S 0.4794(2) 0.7227(2) 0.5166(2) 0.0530(13) Uani 1 1 d . . . . .
S4 S 0.4299(2) 0.9618(2) 0.2813(3) 0.0697(18) Uani 1 1 d . . . . .
O1 O 0.7406(4) 0.7513(4) 0.6282(4) 0.023(2) Uani 1 1 d . . . . .
O2 O 0.8110(3) 0.7032(3) 0.8102(3) 0.018(2) Uani 1 1 d . . . . .
O3 O 0.3559(4) 0.7451(4) 0.2386(4) 0.029(2) Uani 1 1 d . U . . .
O4 O 0.7049(4) 0.8427(4) 0.6991(4) 0.027(2) Uani 1 1 d . . . . .
O5 O 0.7868(4) 0.7732(4) 0.7257(4) 0.021(2) Uani 1 1 d . . . . .
O6 O 0.3114(4) 0.7517(4) 0.3092(4) 0.025(2) Uani 1 1 d . . . . .
O7 O 0.7563(4) 0.6807(4) 0.7018(4) 0.023(2) Uani 1 1 d . . . . .
O8 O 0.2873(4) 0.6648(4) 0.2915(4) 0.022(2) Uani 1 1 d . . . . .
O9 O 0.8558(4) 0.6975(4) 0.7401(4) 0.026(2) Uani 1 1 d . U . . .
O10 O 0.2583(4) 0.7237(4) 0.2031(4) 0.034(3) Uani 1 1 d . . . . .
O11 O 0.1772(4) 0.7984(4) 0.1839(4) 0.034(3) Uani 1 1 d . . . . .
O12 O 0.7833(4) 0.6181(4) 0.7871(4) 0.029(2) Uani 1 1 d . . . . .
O13 O 0.7007(4) 0.6882(4) 0.7626(4) 0.025(2) Uani 1 1 d . . . . .
O14 O 0.5927(4) 0.8267(4) 0.6655(4) 0.031(2) Uani 1 1 d . . . . .
O15 O 0.6778(4) 0.7580(3) 0.6798(4) 0.020(2) Uani 1 1 d . U . . .
O16 O 0.2036(4) 0.7311(4) 0.2669(4) 0.024(2) Uani 1 1 d . . . . .
O17 O 0.2842(4) 0.8189(4) 0.2250(4) 0.030(2) Uani 1 1 d . . . . .
O18 O 0.6327(4) 0.7649(4) 0.7500(4) 0.026(2) Uani 1 1 d . . . . .
O19 O 0.7628(4) 0.8498(4) 0.6434(4) 0.030(2) Uani 1 1 d . U . . .
O20 O 0.2380(4) 0.7962(4) 0.1284(4) 0.033(3) Uani 1 1 d . . . . .
O21 O 0.7318(3) 0.7802(4) 0.7865(3) 0.018(2) Uani 1 1 d . . . . .
O22 O 0.8337(4) 0.6004(4) 0.7254(4) 0.028(2) Uani 1 1 d . . . . .
O23 O 0.6555(4) 0.8626(4) 0.7626(4) 0.033(3) Uani 1 1 d . . . . .
O24 O 0.2305(4) 0.8251(4) 0.2900(4) 0.026(2) Uani 1 1 d . . . . .
O25 O 0.8079(4) 0.6784(4) 0.6301(4) 0.033(3) Uani 1 1 d . . . . .
O26 O 0.2313(4) 0.6553(4) 0.3484(5) 0.032(3) Uani 1 1 d . . . . .
O27 O 0.8523(4) 0.8931(4) 0.8222(4) 0.037(3) Uani 1 1 d . . . . .
O28 O 0.8526(4) 0.7653(4) 0.6672(4) 0.029(2) Uani 1 1 d . . . . .
O29 O 0.8228(4) 0.6367(4) 0.8991(4) 0.033(2) Uani 1 1 d . U . . .
O30 O 0.3377(4) 0.6454(5) 0.2297(5) 0.036(3) Uani 1 1 d . . . . .
O31 O 0.0911(4) 0.8662(4) 0.1695(6) 0.045(3) Uani 1 1 d . . . . .
O32 O 0.2505(4) 0.7540(4) 0.3643(4) 0.029(2) Uani 1 1 d . . . . .
O33 O 0.2027(4) 0.8853(4) 0.2021(5) 0.038(3) Uani 1 1 d . . . . .
O34 O 0.7488(4) 0.7075(4) 0.8595(4) 0.031(3) Uani 1 1 d . . . . .
O35 O 0.1809(4) 0.8253(4) 0.3633(5) 0.035(3) Uani 1 1 d . . . . .
O36 O 0.6369(4) 0.6979(5) 0.8224(5) 0.038(3) Uani 1 1 d . . . . .
O37 O 0.3335(5) 0.6899(4) 0.4004(4) 0.035(3) Uani 1 1 d . . . . .
O38 O 0.2613(5) 0.8947(5) 0.1473(5) 0.043(3) Uani 1 1 d . . . . .
O39 O 0.1326(4) 0.8059(4) 0.2534(4) 0.028(2) Uani 1 1 d . . . . .
O40 O 0.3982(4) 0.6855(4) 0.3255(4) 0.031(2) Uani 1 1 d . . . . .
O41 O 0.9573(5) 0.8060(4) 0.9802(5) 0.041(3) Uani 1 1 d . . . . .
O42 O 0.3073(5) 0.7242(5) 0.1308(4) 0.042(3) Uani 1 1 d . . . . .
O43 O 0.8945(5) 0.6342(4) 0.8236(4) 0.033(3) Uani 1 1 d . . . . .
O44 O 0.1386(4) 0.6085(4) 0.1722(5) 0.039(3) Uani 1 1 d . . . . .
O45 O 0.6848(4) 0.7827(4) 0.8594(4) 0.035(3) Uani 1 1 d . . . . .
O46 O 0.1394(4) 0.7378(4) 0.3243(5) 0.038(3) Uani 1 1 d . . . . .
O47 O 0.7188(4) 0.6118(5) 0.8374(5) 0.043(3) Uani 1 1 d . . . . .
C1 C 0.8317(5) 0.7912(5) 0.8210(5) 0.019(3) Uani 1 1 d . U . . .
O48 O 0.1533(5) 0.9038(4) 0.2670(6) 0.045(3) Uani 1 1 d . . . . .
N1 N 0.1157(5) 0.6819(5) 0.1318(5) 0.028(3) Uani 1 1 d . . . . .
H1 H 0.090411 0.696789 0.104452 0.033 Uiso 1 1 calc R U . . .
N2 N 0.9239(6) 0.8852(5) 0.9036(5) 0.037(3) Uani 1 1 d . . . . .
H2 H 0.945837 0.865613 0.928265 0.044 Uiso 1 1 calc R U . . .
O49 O 0.6265(5) 0.5692(4) 0.6611(6) 0.044(3) Uani 1 1 d . . . . .
O50 O 0.0314(5) 0.6940(5) 0.0127(5) 0.053(4) Uani 1 1 d . . . . .
O51 O 0.6595(4) 0.8186(5) 0.5907(4) 0.037(3) Uani 1 1 d . . . . .
O52 O 0.3487(4) 0.8127(5) 0.1657(5) 0.046(3) Uani 1 1 d . . . . .
O53 O 0.1577(4) 0.8628(5) 0.0942(5) 0.047(3) Uani 1 1 d . . . . .
N3 N 0.7546(5) 0.7999(6) 0.4997(5) 0.037(4) Uani 1 1 d . . . . .
N4 N 0.2553(5) 0.5235(5) 0.3013(5) 0.033(3) Uani 1 1 d . U . . .
N5 N 0.8752(5) 0.8192(4) 0.8614(5) 0.024(3) Uani 1 1 d . . . . .
H5 H 0.899404 0.803833 0.889112 0.029 Uiso 1 1 calc R U . . .
O54 O 0.5206(5) 0.6848(5) 0.5389(5) 0.057(4) Uani 1 1 d . . . . .
C2 C 0.8297(6) 0.7978(6) 0.7673(6) 0.025(3) Uani 1 1 d . . . . .
H2A H 0.826321 0.832338 0.758751 0.030 Uiso 1 1 calc R U . . .
H2B H 0.864208 0.786685 0.769044 0.030 Uiso 1 1 calc R U . . .
O55 O 0.4021(5) 0.8442(5) 0.4376(5) 0.050(3) Uani 1 1 d . . . . .
N6 N 0.6116(5) 0.6436(5) 0.6266(6) 0.036(3) Uani 1 1 d . . . . .
H6 H 0.590166 0.659825 0.598162 0.043 Uiso 1 1 calc R U . . .
N7 N 0.7512(6) 0.9815(5) 0.6857(6) 0.036(3) Uani 1 1 d . . . . .
C3 C 0.8472(6) 0.7381(5) 0.8420(6) 0.022(3) Uani 1 1 d . U . . .
H3 H 0.878629 0.730558 0.873707 0.027 Uiso 1 1 calc R U . . .
N8 N 0.3710(5) 0.8740(5) 0.3523(7) 0.043(4) Uani 1 1 d . . . . .
H8 H 0.376979 0.896887 0.334385 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6569(6) 0.6702(6) 0.6662(6) 0.029(3) Uani 1 1 d . . . . .
N9 N -0.0047(5) 0.8355(6) 0.2492(6) 0.040(4) Uani 1 1 d . . . . .
C5 C 0.3253(6) 0.8463(6) 0.2659(6) 0.028(3) Uani 1 1 d . . . . .
H5A H 0.318418 0.880604 0.256706 0.033 Uiso 1 1 calc R U . . .
H5B H 0.360412 0.838161 0.267285 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1624(6) 0.7034(6) 0.2257(6) 0.030(3) Uani 1 1 d . U . . .
H6A H 0.127017 0.711790 0.223690 0.036 Uiso 1 1 calc R U . . .
H6B H 0.168973 0.669121 0.234968 0.036 Uiso 1 1 calc R U . . .
C7 C 0.2122(5) 0.6967(6) 0.1680(6) 0.028(3) Uani 1 1 d . . . . .
H7A H 0.219071 0.662434 0.177458 0.034 Uiso 1 1 calc R U . . .
H7B H 0.207495 0.700401 0.131444 0.034 Uiso 1 1 calc R U . . .
C8 C 0.8813(6) 0.8674(6) 0.8596(7) 0.033(4) Uani 1 1 d . . . . .
C9 C 0.3480(6) 0.7877(6) 0.3423(6) 0.029(3) Uani 1 1 d . . . . .
H9A H 0.384038 0.782065 0.344584 0.034 Uiso 1 1 calc R U . . .
H9B H 0.351371 0.784964 0.378496 0.034 Uiso 1 1 calc R U . . .
N10 N 0.4339(6) 0.9144(5) 0.4223(6) 0.042(4) Uani 1 1 d . . . . .
H10 H 0.433936 0.934909 0.398827 0.050 Uiso 1 1 calc R U . . .
C11 C 0.2597(7) 0.4784(5) 0.3329(7) 0.034(4) Uani 1 1 d . . . . .
H11J H 0.234144 0.454625 0.308596 0.041 Uiso 1 1 calc R U . . .
H11K H 0.296420 0.465300 0.345286 0.041 Uiso 1 1 calc R U . . .
C10 C 0.7784(5) 0.8073(6) 0.8217(5) 0.021(3) Uani 1 1 d . . . . .
H10C H 0.782840 0.804277 0.858176 0.026 Uiso 1 1 calc R U . . .
H10D H 0.772067 0.841462 0.811662 0.026 Uiso 1 1 calc R U . . .
C139 C 0.3291(6) 0.8387(6) 0.3212(6) 0.028(3) Uani 1 1 d . . . . .
N12 N 0.2365(6) 0.8044(6) -0.0089(6) 0.045(4) Uani 1 1 d . U . . .
C14 C 0.0098(7) 0.8048(7) 0.2132(7) 0.038(4) Uani 1 1 d . U . . .
H14G H 0.024747 0.825625 0.194895 0.046 Uiso 1 1 calc R U . . .
H14H H 0.038396 0.781943 0.235258 0.046 Uiso 1 1 calc R U . . .
C12 C 0.7091(6) 0.6544(6) 0.6653(6) 0.026(3) Uani 1 1 d . U . . .
H12A H 0.714930 0.619987 0.674077 0.032 Uiso 1 1 calc R U . . .
H12B H 0.704984 0.658493 0.628949 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2516(8) 0.5468(7) 0.2122(8) 0.044(4) Uani 1 1 d . . . . .
H15A H 0.218437 0.565562 0.203320 0.053 Uiso 1 1 calc R U . . .
H15B H 0.282646 0.568708 0.229685 0.053 Uiso 1 1 calc R U . . .
C140 C 0.1425(6) 0.7616(6) 0.1500(7) 0.038(4) Uani 1 1 d . . . . .
H14A H 0.140669 0.764992 0.114478 0.046 Uiso 1 1 calc R U . . .
H14B H 0.105764 0.766676 0.146104 0.046 Uiso 1 1 calc R U . . .
O56 O 0.3939(7) 0.9551(6) 0.3072(7) 0.072(5) Uani 1 1 d . . . . .
C141 C 0.2559(7) 0.5073(7) 0.2517(7) 0.039(4) Uani 1 1 d . . . . .
H14E H 0.225556 0.484827 0.233517 0.047 Uiso 1 1 calc R U . . .
H14F H 0.289624 0.489376 0.261266 0.047 Uiso 1 1 calc R U . . .
C138 C 0.2767(6) 0.8528(6) 0.3222(8) 0.037(4) Uani 1 1 d . . . . .
H13A H 0.282488 0.850818 0.359271 0.044 Uiso 1 1 calc R U . . .
H13B H 0.268979 0.886577 0.311086 0.044 Uiso 1 1 calc R U . . .
N16 N 0.0659(6) 0.6150(6) 0.0925(6) 0.043(4) Uani 1 1 d . . . . .
H16 H 0.043286 0.634911 0.068776 0.052 Uiso 1 1 calc R U . . .
C16 C 0.1092(6) 0.6319(7) 0.1348(6) 0.029(4) Uani 1 1 d . . . . .
C17 C 0.1598(6) 0.7114(7) 0.1693(7) 0.036(4) Uani 1 1 d . . . . .
C18 C 0.7943(7) 0.8215(8) 0.5526(6) 0.041(4) Uani 1 1 d . . . . .
H18A H 0.773998 0.842820 0.564902 0.049 Uiso 1 1 calc R U . . .
H18B H 0.809196 0.795211 0.578686 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2491(8) 0.4831(7) 0.3798(9) 0.047(5) Uani 1 1 d . . . . .
H19A H 0.211438 0.493416 0.368331 0.056 Uiso 1 1 calc R U . . .
H19B H 0.273435 0.507391 0.404559 0.056 Uiso 1 1 calc R U . . .
C20 C 0.7430(7) 0.9625(7) 0.7695(7) 0.042(4) Uani 1 1 d . . . . .
H20A H 0.707262 0.946900 0.752536 0.050 Uiso 1 1 calc R U . . .
H20B H 0.770820 0.937741 0.776591 0.050 Uiso 1 1 calc R U . . .
C21 C 0.6412(6) 0.7223(6) 0.6487(6) 0.029(3) Uani 1 1 d . . . . .
H21A H 0.636016 0.725553 0.611905 0.035 Uiso 1 1 calc R U . . .
H21B H 0.606001 0.728716 0.648052 0.035 Uiso 1 1 calc R U . . .
C22 C 0.6587(6) 0.6619(7) 0.7197(7) 0.037(4) Uani 1 1 d . . . . .
H22A H 0.623453 0.671017 0.717602 0.045 Uiso 1 1 calc R U . . .
H22B H 0.664020 0.627394 0.728045 0.045 Uiso 1 1 calc R U . . .
C23 C -0.0373(8) 0.7771(8) 0.1722(8) 0.048(5) Uani 1 1 d . . . . .
H23A H -0.062297 0.799002 0.144475 0.057 Uiso 1 1 calc R U . . .
H23B H -0.057172 0.760906 0.188888 0.057 Uiso 1 1 calc R U . . .
C24 C 0.8133(7) 0.7252(7) 0.5143(7) 0.043(4) Uani 1 1 d . . . . .
H24A H 0.790936 0.709319 0.528575 0.051 Uiso 1 1 calc R U . . .
H24B H 0.845681 0.738310 0.544549 0.051 Uiso 1 1 calc R U . . .
C25 C 0.7299(7) 0.8394(8) 0.4580(7) 0.045(5) Uani 1 1 d . . . . .
H25A H 0.759276 0.855436 0.453667 0.054 Uiso 1 1 calc R U . . .
H25B H 0.705700 0.824440 0.423755 0.054 Uiso 1 1 calc R U . . .
C26 C 0.8404(7) 0.8491(8) 0.5531(7) 0.045(5) Uani 1 1 d . . . . .
H26A H 0.862582 0.827727 0.543122 0.055 Uiso 1 1 calc R U . . .
H26B H 0.826292 0.875004 0.526492 0.055 Uiso 1 1 calc R U . . .
C27 C 0.1507(7) 0.5203(8) 0.2548(9) 0.053(5) Uani 1 1 d . . . . .
H27A H 0.154785 0.487750 0.269716 0.064 Uiso 1 1 calc R U . . .
H27B H 0.145244 0.517554 0.217941 0.064 Uiso 1 1 calc R U . . .
C28 C 0.8030(8) 0.9530(6) 0.7024(8) 0.044(4) Uani 1 1 d . . . . .
H28A H 0.800157 0.923347 0.719917 0.053 Uiso 1 1 calc R U . . .
H28B H 0.805764 0.943603 0.670102 0.053 Uiso 1 1 calc R U . . .
C29 C 0.7114(7) 0.7765(8) 0.5090(7) 0.047(5) Uani 1 1 d . . . . .
H29A H 0.695541 0.801008 0.522855 0.056 Uiso 1 1 calc R U . . .
H29B H 0.728752 0.752302 0.537264 0.056 Uiso 1 1 calc R U . . .
C30 C -0.0545(7) 0.8659(8) 0.2186(8) 0.050(5) Uani 1 1 d . . . . .
H30A H -0.062241 0.884708 0.243901 0.059 Uiso 1 1 calc R U . . .
H30B H -0.085737 0.844700 0.198732 0.059 Uiso 1 1 calc R U . . .
C31 C 0.0444(7) 0.8660(6) 0.2822(7) 0.037(4) Uani 1 1 d . U . . .
H31A H 0.075543 0.844524 0.301389 0.045 Uiso 1 1 calc R U . . .
H31B H 0.052622 0.885832 0.257945 0.045 Uiso 1 1 calc R U . . .
C32 C 0.9328(7) 0.9370(6) 0.9097(7) 0.038(4) Uani 1 1 d . . . . .
H32A H 0.918472 0.951944 0.874208 0.046 Uiso 1 1 calc R U . . .
H32B H 0.972052 0.943423 0.928437 0.046 Uiso 1 1 calc R U . . .
C33 C 0.6657(7) 0.7522(8) 0.4623(7) 0.044(4) Uani 1 1 d . U . . .
H33A H 0.680705 0.729341 0.445880 0.053 Uiso 1 1 calc R U . . .
H33B H 0.644663 0.776474 0.435387 0.053 Uiso 1 1 calc R U . . .
C34 C 0.4015(6) 0.8749(6) 0.4060(7) 0.033(4) Uani 1 1 d . . . . .
C35 C 0.7515(9) 0.9852(8) 0.8210(8) 0.054(5) Uani 1 1 d . U . . .
H35A H 0.724372 1.010638 0.813591 0.065 Uiso 1 1 calc R U . . .
H35B H 0.787646 1.000072 0.838208 0.065 Uiso 1 1 calc R U . . .
C36 C 0.0390(8) 0.8982(9) 0.3216(9) 0.060(6) Uani 1 1 d . . . . .
H36A H 0.031639 0.878731 0.346743 0.072 Uiso 1 1 calc R U . . .
H36B H 0.008192 0.920037 0.303013 0.072 Uiso 1 1 calc R U . . .
C37 C 0.2074(8) 0.7700(7) 0.0117(7) 0.043(4) Uani 1 1 d . U . . .
H37A H 0.234687 0.754548 0.044235 0.051 Uiso 1 1 calc R U . . .
H37B H 0.183517 0.789033 0.021750 0.051 Uiso 1 1 calc R U . . .
C38 C 0.7482(9) 1.0248(7) 0.6531(8) 0.052(5) Uani 1 1 d . . . . .
H38A H 0.777183 1.047129 0.675487 0.062 Uiso 1 1 calc R U . . .
H38B H 0.713374 1.041038 0.643411 0.062 Uiso 1 1 calc R U . . .
C39 C 0.8304(8) 0.6888(7) 0.4855(7) 0.042(4) Uani 1 1 d . . . . .
H39A H 0.853554 0.704427 0.471994 0.051 Uiso 1 1 calc R U . . .
H39B H 0.798107 0.676135 0.454776 0.051 Uiso 1 1 calc R U . . .
C40 C 0.7062(8) 0.9470(7) 0.6543(9) 0.056(6) Uani 1 1 d . . . . .
H40A H 0.708064 0.920216 0.677843 0.067 Uiso 1 1 calc R U . . .
H40B H 0.712932 0.933530 0.625550 0.067 Uiso 1 1 calc R U . . .
C41 C 0.7465(8) 1.0004(6) 0.7322(8) 0.046(5) Uani 1 1 d . . . . .
H41A H 0.713888 1.020730 0.719344 0.055 Uiso 1 1 calc R U . . .
H41B H 0.777990 1.021060 0.752677 0.055 Uiso 1 1 calc R U . . .
C42 C 0.2015(8) 0.5493(7) 0.2874(9) 0.051(5) Uani 1 1 d . . . . .
H42A H 0.201141 0.558943 0.320840 0.061 Uiso 1 1 calc R U . . .
H42B H 0.200123 0.578816 0.267680 0.061 Uiso 1 1 calc R U . . .
C43 C -0.0198(7) 0.8029(7) 0.2847(7) 0.042(4) Uani 1 1 d . U . . .
H43A H -0.035057 0.823235 0.303061 0.051 Uiso 1 1 calc R U . . .
H43B H -0.048578 0.780792 0.261425 0.051 Uiso 1 1 calc R U . . .
C44 C 0.1742(8) 0.7316(8) -0.0258(8) 0.049(5) Uani 1 1 d . U . . .
H44A H 0.194917 0.716081 -0.042119 0.059 Uiso 1 1 calc R U . . .
H44B H 0.141004 0.745475 -0.054387 0.059 Uiso 1 1 calc R U . . .
C45 C 0.0565(7) 0.5646(6) 0.0861(7) 0.039(4) Uani 1 1 d . . . . .
H45A H 0.017484 0.558584 0.064806 0.047 Uiso 1 1 calc R U . . .
H45B H 0.068353 0.549608 0.121186 0.047 Uiso 1 1 calc R U . . .
C46 C 0.6278(9) 0.7252(10) 0.4801(8) 0.066(7) Uani 1 1 d . . . . .
H46A H 0.618567 0.746996 0.502158 0.079 Uiso 1 1 calc R U . . .
H46B H 0.593951 0.717356 0.448177 0.079 Uiso 1 1 calc R U . . .
C47 C 0.5980(7) 0.5973(7) 0.6275(7) 0.041(4) Uani 1 1 d . U . . .
C48 C 0.2760(9) 0.7751(9) -0.0213(9) 0.060(6) Uani 1 1 d . U . . .
H48A H 0.254995 0.751235 -0.048730 0.072 Uiso 1 1 calc R U . . .
H48B H 0.293162 0.796816 -0.036610 0.072 Uiso 1 1 calc R U . . .
C49 C 0.9057(8) 0.9599(7) 0.9406(7) 0.046(5) Uani 1 1 d . . . . .
H49A H 0.866877 0.951686 0.922939 0.055 Uiso 1 1 calc R U . . .
H49B H 0.921563 0.946124 0.976668 0.055 Uiso 1 1 calc R U . . .
C50 C 1.0207(8) 0.8716(7) 1.0443(8) 0.050(5) Uani 1 1 d . . . . .
H50A H 1.015603 0.890698 1.013431 0.075 Uiso 1 1 calc R U . . .
H50B H 1.056994 0.876917 1.072999 0.075 Uiso 1 1 calc R U . . .
H50C H 0.993981 0.881056 1.056013 0.075 Uiso 1 1 calc R U . . .
C51 C 0.2589(8) 0.4349(7) 0.4071(8) 0.046(5) Uani 1 1 d . . . . .
H51A H 0.234131 0.411066 0.381932 0.055 Uiso 1 1 calc R U . . .
H51B H 0.296225 0.424517 0.417096 0.055 Uiso 1 1 calc R U . . .
C52 C 0.0029(10) 0.7320(9) 0.3440(10) 0.064(6) Uani 1 1 d . U . . .
H52A H 0.032387 0.718335 0.376437 0.077 Uiso 1 1 calc R U . . .
H52B H -0.024130 0.745110 0.354091 0.077 Uiso 1 1 calc R U . . .
C53 C -0.0135(9) 0.7389(8) 0.1469(9) 0.059(5) Uani 1 1 d . U . . .
H53A H -0.042674 0.727347 0.112976 0.071 Uiso 1 1 calc R U . . .
H53B H 0.014298 0.754211 0.139447 0.071 Uiso 1 1 calc R U . . .
N17 N 0.4986(9) 0.7934(8) 0.7570(8) 0.070(5) Uani 1 1 d . U . . .
C54 C 0.8541(8) 0.9781(7) 0.7389(9) 0.051(5) Uani 1 1 d . . . . .
H54A H 0.854193 1.010762 0.725603 0.061 Uiso 1 1 calc R U . . .
H54B H 0.856169 0.980737 0.774560 0.061 Uiso 1 1 calc R U . . .
C55 C -0.0990(9) 0.9279(9) 0.1493(9) 0.059(6) Uani 1 1 d . . . . .
H55A H -0.108027 0.945151 0.174719 0.070 Uiso 1 1 calc R U . . .
H55B H -0.128713 0.905307 0.129262 0.070 Uiso 1 1 calc R U . . .
C56 C 0.9113(9) 1.0138(7) 0.9450(8) 0.048(5) Uani 1 1 d . . . . .
H56A H 0.949929 1.022516 0.964013 0.058 Uiso 1 1 calc R U . . .
H56B H 0.896035 1.028065 0.909189 0.058 Uiso 1 1 calc R U . . .
C142 C 0.6985(9) 0.8769(8) 0.4705(9) 0.056(6) Uani 1 1 d . . . . .
H14C H 0.720941 0.890095 0.506319 0.067 Uiso 1 1 calc R U . . .
H14D H 0.666028 0.862252 0.470273 0.067 Uiso 1 1 calc R U . . .
C58 C 0.7531(10) 1.0154(7) 0.6031(8) 0.056(6) Uani 1 1 d . . . . .
H58A H 0.725787 0.991813 0.580488 0.067 Uiso 1 1 calc R U . . .
H58B H 0.789344 1.002931 0.611550 0.067 Uiso 1 1 calc R U . . .
C59 C 0.9225(9) 0.8997(8) 0.6096(9) 0.058(6) Uani 1 1 d . . . . .
H59A H 0.909132 0.927066 0.585472 0.087 Uiso 1 1 calc R U . . .
H59B H 0.945406 0.879855 0.599693 0.087 Uiso 1 1 calc R U . . .
H59C H 0.943443 0.911202 0.645932 0.087 Uiso 1 1 calc R U . . .
C60 C 0.3001(8) 0.5586(7) 0.3320(9) 0.050(5) Uani 1 1 d . . . . .
H60A H 0.289207 0.590330 0.314939 0.060 Uiso 1 1 calc R U . . .
H60B H 0.303385 0.561494 0.368140 0.060 Uiso 1 1 calc R U . . .
C61 C 0.2503(9) 0.5289(8) 0.1615(8) 0.055(5) Uani 1 1 d . U . . .
H61A H 0.218707 0.507627 0.143392 0.066 Uiso 1 1 calc R U . . .
H61B H 0.283055 0.509669 0.170200 0.066 Uiso 1 1 calc R U . . .
C62 C 0.4629(8) 0.7258(10) 0.4480(7) 0.060(6) Uani 1 1 d . . . . .
H62A H 0.496115 0.727138 0.444285 0.090 Uiso 1 1 calc R U . . .
H62B H 0.441357 0.754452 0.432425 0.090 Uiso 1 1 calc R U . . .
H62C H 0.442189 0.697378 0.429813 0.090 Uiso 1 1 calc R U . . .
C63 C 0.0258(7) 0.7732(9) 0.3263(8) 0.055(6) Uani 1 1 d . . . . .
H63A H 0.049137 0.760811 0.311217 0.066 Uiso 1 1 calc R U . . .
H63B H 0.048109 0.793568 0.357090 0.066 Uiso 1 1 calc R U . . .
N18 N 0.5494(6) 0.5864(7) 0.5862(9) 0.072(6) Uani 1 1 d . . . . .
H18 H 0.533134 0.607152 0.560515 0.086 Uiso 1 1 calc R U . . .
C64 C 0.8748(7) 0.8701(7) 0.6058(7) 0.044(4) Uani 1 1 d . . . . .
H64A H 0.888754 0.843921 0.632065 0.053 Uiso 1 1 calc R U . . .
H64B H 0.851961 0.890702 0.615834 0.053 Uiso 1 1 calc R U . . .
C65 C 0.0866(8) 0.5427(8) 0.0590(9) 0.053(5) Uani 1 1 d . . . . .
H65A H 0.071992 0.555789 0.022730 0.064 Uiso 1 1 calc R U . . .
H65B H 0.124887 0.552270 0.078281 0.064 Uiso 1 1 calc R U . . .
C66 C 0.5245(9) 0.7291(9) 0.8294(9) 0.064(6) Uani 1 1 d . U . . .
H66A H 0.552782 0.747376 0.858819 0.077 Uiso 1 1 calc R U . . .
H66B H 0.541663 0.712381 0.810268 0.077 Uiso 1 1 calc R U . . .
C67 C 0.1509(8) 0.8531(9) -0.0580(7) 0.056(6) Uani 1 1 d . . . . .
H67A H 0.166228 0.879451 -0.032161 0.068 Uiso 1 1 calc R U . . .
H67B H 0.129225 0.832326 -0.046753 0.068 Uiso 1 1 calc R U . . .
C68 C 0.1596(9) 0.6945(9) 0.0064(8) 0.059(6) Uani 1 1 d . . . . .
H68A H 0.193359 0.682374 0.035740 0.070 Uiso 1 1 calc R U . . .
H68B H 0.138995 0.710870 0.022304 0.070 Uiso 1 1 calc R U . . .
C69 C -0.0476(8) 0.9004(7) 0.1794(8) 0.046(5) Uani 1 1 d . U . . .
H69A H -0.017470 0.922734 0.199010 0.056 Uiso 1 1 calc R U . . .
H69B H -0.038995 0.881966 0.154368 0.056 Uiso 1 1 calc R U . . .
C70 C 1.0587(7) 0.8075(8) 0.9981(8) 0.045(5) Uani 1 1 d . . . . .
H70A H 1.060794 0.774713 0.987107 0.068 Uiso 1 1 calc R U . . .
H70B H 1.094492 0.817894 1.024470 0.068 Uiso 1 1 calc R U . . .
H70C H 1.045815 0.828691 0.967272 0.068 Uiso 1 1 calc R U . . .
C71 C -0.0209(9) 0.6953(9) 0.3094(10) 0.067(6) Uani 1 1 d . U . . .
H71A H -0.052328 0.707318 0.278086 0.100 Uiso 1 1 calc R U . . .
H71B H -0.032369 0.670577 0.326530 0.100 Uiso 1 1 calc R U . . .
H71C H 0.004964 0.681625 0.298583 0.100 Uiso 1 1 calc R U . . .
C73 C 0.1959(8) 0.8243(9) -0.0616(7) 0.056(6) Uani 1 1 d . . . . .
H73A H 0.179624 0.797502 -0.086670 0.068 Uiso 1 1 calc R U . . .
H73B H 0.214849 0.845056 -0.075962 0.068 Uiso 1 1 calc R U . . .
C74 C 0.8610(9) 0.6480(7) 0.5220(8) 0.053(5) Uani 1 1 d . . . . .
H74A H 0.876340 0.627439 0.504384 0.079 Uiso 1 1 calc R U . . .
H74B H 0.836326 0.629275 0.530646 0.079 Uiso 1 1 calc R U . . .
H74C H 0.890040 0.660890 0.554640 0.079 Uiso 1 1 calc R U . . .
C75 C 0.4685(9) 0.7266(9) 0.6862(9) 0.061(6) Uani 1 1 d . U . . .
H75A H 0.460582 0.703906 0.708520 0.074 Uiso 1 1 calc R U . . .
H75B H 0.435097 0.744396 0.664000 0.074 Uiso 1 1 calc R U . . .
C76 C -0.0704(8) 0.6908(8) -0.0116(8) 0.050(5) Uani 1 1 d . . . . .
H76A H -0.059669 0.668811 0.018411 0.075 Uiso 1 1 calc R U . . .
H76B H -0.105521 0.681024 -0.039881 0.075 Uiso 1 1 calc R U . . .
H76C H -0.073053 0.723263 -0.000109 0.075 Uiso 1 1 calc R U . . .
C77 C 0.1006(9) 0.5450(10) 0.2552(13) 0.087(10) Uani 1 1 d . . . . .
H77A H 0.105005 0.545961 0.291805 0.105 Uiso 1 1 calc R U . . .
H77B H 0.097877 0.578334 0.242455 0.105 Uiso 1 1 calc R U . . .
C78 C 0.7434(11) 1.0645(8) 0.5746(9) 0.062(6) Uani 1 1 d . . . . .
H78A H 0.708045 1.077233 0.568763 0.075 Uiso 1 1 calc R U . . .
H78B H 0.771534 1.087237 0.597612 0.075 Uiso 1 1 calc R U . . .
C79 C 0.2504(10) 0.4360(8) 0.4557(10) 0.058(6) Uani 1 1 d . . . . .
H79A H 0.211868 0.439145 0.445256 0.087 Uiso 1 1 calc R U . . .
H79B H 0.269816 0.463288 0.477823 0.087 Uiso 1 1 calc R U . . .
H79C H 0.264050 0.406361 0.475751 0.087 Uiso 1 1 calc R U . . .
C80 C 0.0689(12) 0.9007(8) -0.1158(10) 0.082(9) Uani 1 1 d . . . . .
H80A H 0.050218 0.916898 -0.150000 0.123 Uiso 1 1 calc R U . . .
H80B H 0.082001 0.924407 -0.087276 0.123 Uiso 1 1 calc R U . . .
H80C H 0.044012 0.878751 -0.111141 0.123 Uiso 1 1 calc R U . . .
C81 C 0.0887(11) 0.9602(9) 0.3922(10) 0.070(7) Uani 1 1 d . . . . .
H81A H 0.061133 0.984728 0.374651 0.105 Uiso 1 1 calc R U . . .
H81B H 0.123986 0.975546 0.411501 0.105 Uiso 1 1 calc R U . . .
H81C H 0.080168 0.942322 0.417116 0.105 Uiso 1 1 calc R U . . .
C82 C 0.4999(11) 0.6925(11) 0.8518(11) 0.080(8) Uani 1 1 d . U . . .
H82A H 0.474244 0.673071 0.821728 0.096 Uiso 1 1 calc R U . . .
H82B H 0.478394 0.710353 0.865680 0.096 Uiso 1 1 calc R U . . .
C83 C 0.0838(10) 0.4903(9) 0.0557(10) 0.069(7) Uani 1 1 d . . . . .
H83A H 0.045485 0.480604 0.037251 0.083 Uiso 1 1 calc R U . . .
H83B H 0.099361 0.477095 0.091995 0.083 Uiso 1 1 calc R U . . .
C84 C 0.1155(10) 0.8732(8) -0.1141(8) 0.061(6) Uani 1 1 d . . . . .
H84A H 0.137572 0.894268 -0.124544 0.074 Uiso 1 1 calc R U . . .
H84B H 0.102045 0.846488 -0.139781 0.074 Uiso 1 1 calc R U . . .
C85 C 0.5114(9) 0.7608(9) 0.7209(9) 0.061(6) Uani 1 1 d . U . . .
H85A H 0.520713 0.781312 0.697877 0.073 Uiso 1 1 calc R U . . .
H85B H 0.543938 0.742058 0.743504 0.073 Uiso 1 1 calc R U . . .
C86 C 0.7467(10) 0.9481(12) 0.8588(9) 0.082(9) Uani 1 1 d . . . . .
H86A H 0.714337 0.928623 0.839465 0.123 Uiso 1 1 calc R U . . .
H86B H 0.744093 0.964637 0.887999 0.123 Uiso 1 1 calc R U . . .
H86C H 0.778562 0.927427 0.873043 0.123 Uiso 1 1 calc R U . . .
C87 C 0.8823(14) 1.0328(9) 0.9743(11) 0.091(10) Uani 1 1 d . . . . .
H87A H 0.843824 1.025439 0.954494 0.137 Uiso 1 1 calc R U . . .
H87B H 0.887209 1.067490 0.978272 0.137 Uiso 1 1 calc R U . . .
H87C H 0.896909 1.017928 1.009390 0.137 Uiso 1 1 calc R U . . .
C88 C 0.3217(13) 0.9128(12) 0.0636(13) 0.095(11) Uani 1 1 d . . . . .
H88A H 0.331297 0.896862 0.097856 0.114 Uiso 1 1 calc R U . . .
H88B H 0.354645 0.927326 0.064865 0.114 Uiso 1 1 calc R U . . .
C89 C 0.4863(11) 0.6995(11) 0.6515(11) 0.076(7) Uani 1 1 d . U . . .
H89A H 0.521660 0.684548 0.673928 0.091 Uiso 1 1 calc R U . . .
H89B H 0.491331 0.722257 0.627414 0.091 Uiso 1 1 calc R U . . .
C90 C 0.2642(8) 0.8398(9) 0.0318(7) 0.058(6) Uani 1 1 d . . . . .
H90A H 0.288485 0.822935 0.064770 0.070 Uiso 1 1 calc R U . . .
H90B H 0.237104 0.857032 0.038767 0.070 Uiso 1 1 calc R U . . .
C91 C 0.2471(10) 0.5697(10) 0.1229(8) 0.068(7) Uani 1 1 d . . . . .
H91A H 0.239118 0.556102 0.088262 0.102 Uiso 1 1 calc R U . . .
H91B H 0.281672 0.586597 0.137135 0.102 Uiso 1 1 calc R U . . .
H91C H 0.218541 0.592164 0.118924 0.102 Uiso 1 1 calc R U . . .
C92 C -0.0944(12) 0.9644(10) 0.1103(11) 0.094(11) Uani 1 1 d . . . . .
H92A H -0.085602 0.947464 0.084973 0.141 Uiso 1 1 calc R U . . .
H92B H -0.065848 0.987533 0.130127 0.141 Uiso 1 1 calc R U . . .
H92C H -0.128714 0.981253 0.091104 0.141 Uiso 1 1 calc R U . . .
C93 C 0.3518(9) 0.7222(11) 0.0075(11) 0.081(9) Uani 1 1 d D . . . .
H93 H 0.383842 0.731274 0.005913 0.098 Uiso 1 1 calc R U . . .
C94 C 0.1135(11) 0.4682(9) 0.0266(10) 0.070(7) Uani 1 1 d . . . . .
H94A H 0.090861 0.470751 -0.011756 0.105 Uiso 1 1 calc R U . . .
H94B H 0.121083 0.434449 0.036390 0.105 Uiso 1 1 calc R U . . .
H94C H 0.147448 0.485247 0.036508 0.105 Uiso 1 1 calc R U . . .
C95 C 0.5162(10) 0.7790(8) 0.5339(10) 0.076(8) Uani 1 1 d . . . . .
H95A H 0.523667 0.788129 0.569978 0.114 Uiso 1 1 calc R U . . .
H95B H 0.494497 0.803898 0.509102 0.114 Uiso 1 1 calc R U . . .
H95C H 0.550276 0.775297 0.532115 0.114 Uiso 1 1 calc R U . . .
C96 C 0.6133(9) 0.9266(10) 0.5923(9) 0.066(7) Uani 1 1 d . . . . .
H96A H 0.575205 0.936126 0.579925 0.079 Uiso 1 1 calc R U . . .
H96B H 0.619216 0.897352 0.613885 0.079 Uiso 1 1 calc R U . . .
C97 C 0.0118(9) 0.6957(10) 0.1849(11) 0.076(7) Uani 1 1 d . U . . .
H97A H 0.033081 0.676463 0.172278 0.115 Uiso 1 1 calc R U . . .
H97B H -0.016892 0.675963 0.185531 0.115 Uiso 1 1 calc R U . . .
H97C H 0.035245 0.707413 0.220613 0.115 Uiso 1 1 calc R U . . .
C98 C 0.0498(13) 0.5183(12) 0.2202(13) 0.103(10) Uani 1 1 d . U . . .
H98A H 0.044014 0.519431 0.183447 0.154 Uiso 1 1 calc R U . . .
H98B H 0.019047 0.533079 0.222482 0.154 Uiso 1 1 calc R U . . .
H98C H 0.053155 0.484950 0.231792 0.154 Uiso 1 1 calc R U . . .
C99 C -0.0294(9) 0.6279(9) -0.0536(8) 0.064(7) Uani 1 1 d . . . . .
H99A H -0.000602 0.618625 -0.062465 0.096 Uiso 1 1 calc R U . . .
H99B H -0.064451 0.622925 -0.084460 0.096 Uiso 1 1 calc R U . . .
H99C H -0.027238 0.608409 -0.024039 0.096 Uiso 1 1 calc R U . . .
C100 C 0.1278(11) 0.6535(11) -0.0249(11) 0.083(8) Uani 1 1 d . . . . .
H10O H 0.090102 0.663165 -0.045825 0.125 Uiso 1 1 calc R U . . .
H10P H 0.129789 0.627399 -0.001043 0.125 Uiso 1 1 calc R U . . .
H10Q H 0.142237 0.642590 -0.048726 0.125 Uiso 1 1 calc R U . . .
C57 C 0.6489(10) 0.6831(10) 0.5085(10) 0.073(7) Uani 1 1 d . . . . .
H57A H 0.661964 0.662517 0.488888 0.109 Uiso 1 1 calc R U . . .
H57B H 0.620681 0.666333 0.513554 0.109 Uiso 1 1 calc R U . . .
H57C H 0.678788 0.690837 0.543134 0.109 Uiso 1 1 calc R U . . .
C101 C 0.0899(9) 0.9272(8) 0.3521(9) 0.055(5) Uani 1 1 d . U . . .
H10M H 0.120470 0.904880 0.370016 0.065 Uiso 1 1 calc R U . . .
H10N H 0.097079 0.946067 0.326464 0.065 Uiso 1 1 calc R U . . .
C102 C 0.6494(9) 0.9669(8) 0.6297(10) 0.067(7) Uani 1 1 d . . . . .
H10K H 0.647000 0.996281 0.609362 0.081 Uiso 1 1 calc R U . . .
H10L H 0.638265 0.974411 0.657352 0.081 Uiso 1 1 calc R U . . .
C103 C 0.3527(9) 0.5474(9) 0.3367(11) 0.072(7) Uani 1 1 d . . . . .
H10G H 0.353492 0.552396 0.302498 0.087 Uiso 1 1 calc R U . . .
H10H H 0.362449 0.513837 0.347867 0.087 Uiso 1 1 calc R U . . .
C104 C 0.2983(12) 0.8776(11) 0.0195(12) 0.083(8) Uani 1 1 d . U . . .
H10R H 0.327543 0.861445 0.015071 0.099 Uiso 1 1 calc R U . . .
H10S H 0.275067 0.894394 -0.013986 0.099 Uiso 1 1 calc R U . . .
C105 C 0.3943(10) 0.5844(10) 0.3819(12) 0.079(7) Uani 1 1 d . U . . .
H10I H 0.403947 0.572971 0.418177 0.095 Uiso 1 1 calc R U . . .
H10J H 0.379059 0.616994 0.377306 0.095 Uiso 1 1 calc R U . . .
C106 C 0.4688(12) 0.9614(12) 0.5670(12) 0.091(9) Uani 1 1 d . . . . .
H10A H 0.503894 0.976107 0.574674 0.109 Uiso 1 1 calc R U . . .
H10B H 0.475556 0.930580 0.586084 0.109 Uiso 1 1 calc R U . . .
C107 C 0.3199(11) 0.7492(12) 0.0250(11) 0.083(8) Uani 1 1 d . U . . .
H10T H 0.342861 0.772560 0.051996 0.100 Uiso 1 1 calc R U . . .
H10U H 0.303589 0.727637 0.041403 0.100 Uiso 1 1 calc R U . . .
C108 C 0.4518(12) 0.8275(11) 0.7254(12) 0.085(8) Uani 1 1 d . U . . .
H10V H 0.419673 0.807617 0.704566 0.102 Uiso 1 1 calc R U . . .
H10W H 0.444233 0.845535 0.751314 0.102 Uiso 1 1 calc R U . . .
C109 C 0.6816(12) 0.9172(10) 0.4295(12) 0.083(9) Uani 1 1 d . . . . .
H10E H 0.665907 0.903036 0.393609 0.100 Uiso 1 1 calc R U . . .
H10F H 0.653415 0.936727 0.432225 0.100 Uiso 1 1 calc R U . . .
C110 C 0.9018(10) 0.9510(11) 0.7423(12) 0.082(8) Uani 1 1 d . . . . .
H11L H 0.902350 0.918569 0.756422 0.099 Uiso 1 1 calc R U . . .
H11M H 0.899572 0.947824 0.706607 0.099 Uiso 1 1 calc R U . . .
C111 C 0.6206(12) 0.9130(11) 0.5424(11) 0.086(9) Uani 1 1 d . . . . .
H11N H 0.594102 0.888615 0.521897 0.129 Uiso 1 1 calc R U . . .
H11O H 0.657015 0.900557 0.553722 0.129 Uiso 1 1 calc R U . . .
H11P H 0.615200 0.941484 0.520442 0.129 Uiso 1 1 calc R U . . .
C112 C 0.6048(13) 0.8833(12) 0.8568(14) 0.097(9) Uani 1 1 d . U . . .
H11Q H 0.630667 0.858745 0.879044 0.116 Uiso 1 1 calc R U . . .
H11R H 0.617058 0.895587 0.831369 0.116 Uiso 1 1 calc R U . . .
C113 C 0.4258(14) 1.0236(11) 0.2644(15) 0.106(10) Uani 1 1 d . U . . .
H11U H 0.392281 1.029521 0.232067 0.159 Uiso 1 1 calc R U . . .
H11V H 0.456621 1.032230 0.258372 0.159 Uiso 1 1 calc R U . . .
H11W H 0.426211 1.042883 0.293354 0.159 Uiso 1 1 calc R U . . .
C114 C 0.5495(11) 0.8192(12) 0.7895(12) 0.089(8) Uani 1 1 d . U . . .
H11S H 0.562860 0.833031 0.765622 0.106 Uiso 1 1 calc R U . . .
H11T H 0.576627 0.795800 0.812647 0.106 Uiso 1 1 calc R U . . .
C115 C 0.4053(15) 0.9097(15) 0.6664(15) 0.117(11) Uani 1 1 d . U . . .
H115 H 0.391887 0.938791 0.672974 0.141 Uiso 1 1 calc R U . . .
C116 C 0.7282(14) 0.9490(9) 0.4368(12) 0.094(10) Uani 1 1 d . . . . .
H11G H 0.714823 0.975831 0.411894 0.140 Uiso 1 1 calc R U . . .
H11H H 0.754341 0.930670 0.430038 0.140 Uiso 1 1 calc R U . . .
H11I H 0.745577 0.961299 0.473100 0.140 Uiso 1 1 calc R U . . .
C117 C 0.5249(10) 0.5411(10) 0.5846(13) 0.092(10) Uani 1 1 d . . . . .
H11E H 0.519241 0.536768 0.616308 0.110 Uiso 1 1 calc R U . . .
H11F H 0.547955 0.514768 0.583202 0.110 Uiso 1 1 calc R U . . .
C118 C 0.4692(9) 0.9225(8) 0.4797(9) 0.065(6) Uani 1 1 d . U . . .
H11A H 0.501489 0.940833 0.484547 0.078 Uiso 1 1 calc R U . . .
H11B H 0.481215 0.891480 0.498023 0.078 Uiso 1 1 calc R U . . .
C119 C 0.4345(11) 0.9535(10) 0.5064(11) 0.080(8) Uani 1 1 d . . . . .
H11C H 0.423644 0.984946 0.488635 0.096 Uiso 1 1 calc R U . . .
H11D H 0.401391 0.935765 0.499861 0.096 Uiso 1 1 calc R U . . .
C120 C 0.5455(12) 0.8598(12) 0.8248(13) 0.096(9) Uani 1 1 d . U . . .
H12T H 0.533284 0.846793 0.849911 0.116 Uiso 1 1 calc R U . . .
H12U H 0.519313 0.884239 0.802548 0.116 Uiso 1 1 calc R U . . .
C121 C 0.4476(11) 0.6614(12) 0.6190(11) 0.085(8) Uani 1 1 d . U . . .
H12V H 0.459606 0.647602 0.594461 0.128 Uiso 1 1 calc R U . . .
H12W H 0.411649 0.675365 0.598882 0.128 Uiso 1 1 calc R U . . .
H12X H 0.446088 0.636341 0.642410 0.128 Uiso 1 1 calc R U . . .
C122 C 0.3829(17) 0.4950(17) 0.4845(18) 0.154(17) Uani 1 1 d . U . . .
H12C H 0.387470 0.507641 0.454579 0.231 Uiso 1 1 calc R U . . .
H12D H 0.358773 0.516054 0.491538 0.231 Uiso 1 1 calc R U . . .
H12E H 0.367206 0.462935 0.475845 0.231 Uiso 1 1 calc R U . . .
C123 C 0.9508(16) 0.9767(16) 0.7772(17) 0.139(15) Uani 1 1 d . U . . .
H12K H 0.950645 1.008300 0.762173 0.209 Uiso 1 1 calc R U . . .
H12L H 0.982332 0.958705 0.780581 0.209 Uiso 1 1 calc R U . . .
H12M H 0.952241 0.980472 0.812118 0.209 Uiso 1 1 calc R U . . .
C124 C 0.7446(14) 1.0609(10) 0.5217(12) 0.091(10) Uani 1 1 d . . . . .
H12N H 0.714633 1.040886 0.497488 0.136 Uiso 1 1 calc R U . . .
H12O H 0.778787 1.046540 0.526932 0.136 Uiso 1 1 calc R U . . .
H12P H 0.741248 1.092861 0.506436 0.136 Uiso 1 1 calc R U . . .
C125 C 0.4687(14) 0.5416(16) 0.5323(15) 0.132(16) Uani 1 1 d . . . . .
H12F H 0.474231 0.542340 0.500229 0.159 Uiso 1 1 calc R U . . .
H12G H 0.446932 0.569751 0.531834 0.159 Uiso 1 1 calc R U . . .
C126 C 0.456(2) 0.8637(18) 0.688(2) 0.116(13) Uani 0.75 1 d . U P . .
H126 H 0.491425 0.869417 0.687295 0.140 Uiso 0.75 1 calc R U P . .
C127 C 0.4469(12) 0.5823(12) 0.3688(14) 0.099(10) Uani 1 1 d . U . . .
H12H H 0.437614 0.598446 0.335119 0.148 Uiso 1 1 calc R U . . .
H12I H 0.456134 0.548930 0.366454 0.148 Uiso 1 1 calc R U . . .
H12J H 0.477796 0.598356 0.397203 0.148 Uiso 1 1 calc R U . . .
C128 C 0.3946(11) 0.9364(11) 0.2159(12) 0.088(9) Uani 1 1 d . U . . .
H12Y H 0.412501 0.906838 0.214174 0.132 Uiso 1 1 calc R U . . .
H H 0.394869 0.959230 0.189838 0.132 Uiso 1 1 calc R U . . .
HA H 0.357309 0.929465 0.208211 0.132 Uiso 1 1 calc R U . . .
C129 C 0.3207(17) 0.6735(13) -0.0086(18) 0.152(17) Uani 1 1 d D U . . .
H12Q H 0.282823 0.683035 -0.027876 0.228 Uiso 1 1 d R U . . .
H12R H 0.326673 0.656575 0.023814 0.228 Uiso 1 1 d R U . . .
H12S H 0.329733 0.652425 -0.031026 0.228 Uiso 1 1 d R U . . .
C130 C 0.4394(18) 0.4925(16) 0.5351(18) 0.142(15) Uani 1 1 d . U . . .
H13F H 0.460182 0.464327 0.533816 0.170 Uiso 1 1 calc R U . . .
H13G H 0.435175 0.491145 0.567883 0.170 Uiso 1 1 calc R U . . .
C131 C 0.4345(16) 0.9962(15) 0.5848(16) 0.135(14) Uani 1 1 d . U . . .
H13C H 0.405900 1.011408 0.553495 0.202 Uiso 1 1 calc R U . . .
H13D H 0.458169 1.020876 0.608558 0.202 Uiso 1 1 calc R U . . .
H13E H 0.418375 0.977750 0.603328 0.202 Uiso 1 1 calc R U . . .
C132 C 0.5373(15) 0.6563(16) 0.8969(16) 0.128(13) Uani 1 1 d . U . . .
H13M H 0.556086 0.635296 0.883136 0.191 Uiso 1 1 calc R U . . .
H13N H 0.515030 0.636981 0.908199 0.191 Uiso 1 1 calc R U . . .
H13O H 0.563767 0.674295 0.927244 0.191 Uiso 1 1 calc R U . . .
C133 C 0.2826(19) 0.9478(16) 0.0539(16) 0.144(17) Uani 1 1 d . . . . .
H13J H 0.271041 0.961222 0.018483 0.216 Uiso 1 1 calc R U . . .
H13K H 0.297802 0.973233 0.080374 0.216 Uiso 1 1 calc R U . . .
H13L H 0.251602 0.933531 0.056085 0.216 Uiso 1 1 calc R U . . .
C134 C 0.6031(18) 0.9221(16) 0.8899(17) 0.148(16) Uani 1 1 d . U . . .
H13P H 0.575141 0.945025 0.868200 0.221 Uiso 1 1 calc R U . . .
H13Q H 0.638162 0.938259 0.906274 0.221 Uiso 1 1 calc R U . . .
H13R H 0.594963 0.909354 0.917578 0.221 Uiso 1 1 calc R U . . .
C135 C 0.401(2) 0.875(2) 0.637(2) 0.081(16) Uani 0.5 1 d . U P . .
H135 H 0.377119 0.862298 0.602682 0.098 Uiso 0.5 1 calc R U P . .
O58 O 0.5489(7) 0.5711(8) 0.7288(7) 0.079(5) Uani 1 1 d . U . . .
S5 S 0.5596(6) 0.5436(5) 0.7754(6) 0.158(5) Uani 1 1 d . U . . .
C136 C 0.5097(9) 0.5219(9) 0.7263(10) 0.068(6) Uani 1 1 d . U . . .
H13S H 0.473214 0.527392 0.723014 0.082 Uiso 1 1 calc DR U . . .
H13T H 0.514595 0.491794 0.710646 0.082 Uiso 1 1 calc DR U . . .
C137 C 0.6175(11) 0.5311(12) 0.7681(16) 0.110(12) Uani 1 1 d . . . . .
H13U H 0.608203 0.530274 0.730358 0.166 Uiso 1 1 calc R U . . .
H13V H 0.632161 0.500059 0.784116 0.166 Uiso 1 1 calc R U . . .
H13W H 0.644558 0.556005 0.785673 0.166 Uiso 1 1 calc R U . . .
C13 C 0.7821(6) 0.7650(7) 0.4789(6) 0.033(4) Uani 1 1 d . U . . .
H13H H 0.754138 0.750919 0.445786 0.040 Uiso 1 1 calc R U . . .
H13I H 0.806824 0.783453 0.469532 0.040 Uiso 1 1 calc R U . . .
C72 C 0.4830(8) 0.7628(9) 0.7926(9) 0.058(5) Uani 1 1 d . U . . .
H72A H 0.472591 0.784466 0.813973 0.069 Uiso 1 1 calc R U . . .
H72B H 0.450612 0.743963 0.769629 0.069 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
Mo1 O6 2.321(10) . ?
Mo1 O8 1.913(10) . ?
Mo1 O16 2.393(10) . ?
Mo1 O26 1.708(10) . ?
Mo1 O32 1.925(10) . ?
Mo1 O37 1.697(11) . ?
Mo2 O4 1.934(11) . ?
Mo2 O14 1.694(11) . ?
Mo2 O15 2.328(9) . ?
Mo2 O18 1.925(11) . ?
Mo2 O21 2.409(9) . ?
Mo2 O23 1.702(10) . ?
Mo3 O2 2.310(9) . ?
Mo3 O12 1.923(11) . ?
Mo3 O13 2.406(10) . ?
Mo3 O29 1.714(11) . ?
Mo3 O34 1.899(11) . ?
Mo3 O47 1.702(11) . ?
Mo4 O13 2.351(9) . ?
Mo4 O18 1.916(9) . ?
Mo4 O21 2.324(9) . ?
Mo4 O34 1.935(11) . ?
Mo4 O36 1.699(11) . ?
Mo4 O45 1.685(12) . ?
Mo5 O1 1.911(10) . ?
Mo5 O5 2.385(10) . ?
Mo5 O7 2.351(10) . ?
Mo5 O9 1.930(10) . ?
Mo5 O25 1.686(11) . ?
Mo5 O28 1.730(11) . ?
Mo6 O3 1.935(11) . ?
Mo6 O6 2.365(10) . ?
Mo6 O8 1.937(9) . ?
Mo6 O10 2.361(10) . ?
Mo6 O30 1.675(12) . ?
Mo6 O40 1.708(11) . ?
Mo7 O2 2.352(10) . ?
Mo7 O7 2.412(10) . ?
Mo7 O9 1.918(11) . ?
Mo7 O12 1.913(11) . ?
Mo7 O22 1.679(10) . ?
Mo7 O43 1.686(11) . ?
Mo8 O1 1.922(10) . ?
Mo8 O4 1.910(10) . ?
Mo8 O5 2.415(9) . ?
Mo8 O15 2.275(10) . ?
Mo8 O19 1.717(11) . ?
Mo8 O51 1.699(11) . ?
Mo9 O16 2.383(10) . ?
Mo9 O24 2.320(10) . ?
Mo9 O32 1.912(10) . ?
Mo9 O35 1.708(12) . ?
Mo9 O39 1.922(10) . ?
Mo9 O46 1.698(11) . ?
Mo10 O11 2.358(12) . ?
Mo10 O24 2.358(10) . ?
Mo10 O31 1.697(12) . ?
Mo10 O33 1.940(12) . ?
Mo10 O39 1.910(11) . ?
Mo10 O48 1.711(14) . ?
Mo11 O11 2.360(12) . ?
Mo11 O17 2.346(10) . ?
Mo11 O20 1.936(13) . ?
Mo11 O33 1.899(14) . ?
Mo11 O38 1.710(11) . ?
Mo11 O53 1.682(12) . ?
Mo12 O3 1.892(11) . ?
Mo12 O10 2.343(10) . ?
Mo12 O17 2.386(12) . ?
Mo12 O20 1.924(11) . ?
Mo12 O42 1.681(13) . ?
Mo12 O52 1.727(12) . ?
Mn1 O2 2.090(9) . ?
Mn1 O5 1.912(10) . ?
Mn1 O7 1.969(10) . ?
Mn1 O13 1.938(11) . ?
Mn1 O15 2.071(9) . ?
Mn1 O21 1.970(10) . ?
Mn2 O6 2.015(10) . ?
Mn2 O10 2.026(13) . ?
Mn2 O11 2.014(11) . ?
Mn2 O16 1.931(10) . ?
Mn2 O17 1.935(10) . ?
Mn2 O24 2.036(11) . ?
S1 O41 1.505(12) . ?
S1 C50 1.79(2) . ?
S1 C70 1.817(18) . ?
S2 O50 1.499(12) . ?
S2 C76 1.76(2) . ?
S2 C99 1.78(2) . ?
S3 O54 1.476(14) . ?
S3 C62 1.785(18) . ?
S3 C95 1.82(3) . ?
S4 O56 1.499(17) . ?
S4 C113 1.79(3) . ?
S4 C128 1.80(3) . ?
O2 C3 1.400(17) . ?
O5 C2 1.419(16) . ?
O6 C9 1.438(18) . ?
O7 C12 1.449(17) . ?
O10 C7 1.432(17) . ?
O11 C140 1.440(19) . ?
O13 C22 1.447(19) . ?
O15 C21 1.414(17) . ?
O16 C6 1.438(17) . ?
O17 C5 1.428(18) . ?
O21 C10 1.443(16) . ?
O24 C138 1.422(18) . ?
O27 C8 1.229(19) . ?
O44 C16 1.20(2) . ?
C1 N5 1.462(17) . ?
C1 C2 1.51(2) . ?
C1 C3 1.59(2) . ?
C1 C10 1.562(18) . ?
N1 H1 0.8800 . ?
N1 C16 1.42(2) . ?
N1 C17 1.461(19) . ?
N2 H2 0.8800 . ?
N2 C8 1.37(2) . ?
N2 C32 1.47(2) . ?
O49 C47 1.21(2) . ?
N3 C18 1.53(2) . ?
N3 C25 1.54(2) . ?
N3 C29 1.50(2) . ?
N3 C13 1.52(2) . ?
N4 C11 1.52(2) . ?
N4 C141 1.48(2) . ?
N4 C42 1.55(2) . ?
N4 C60 1.51(2) . ?
N5 H5 0.8800 . ?
N5 C8 1.36(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O55 C34 1.24(2) . ?
N6 H6 0.8800 . ?
N6 C4 1.456(19) . ?
N6 C47 1.35(2) . ?
N7 C28 1.53(2) . ?
N7 C38 1.50(2) . ?
N7 C40 1.51(2) . ?
N7 C41 1.48(2) . ?
C3 H3 0.9500 . ?
N8 H8 0.8800 . ?
N8 C139 1.48(2) . ?
N8 C34 1.37(2) . ?
C4 C12 1.53(2) . ?
C4 C21 1.54(2) . ?
C4 C22 1.52(2) . ?
N9 C14 1.52(2) . ?
N9 C30 1.52(2) . ?
N9 C31 1.52(2) . ?
N9 C43 1.55(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C139 1.54(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C17 1.59(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C17 1.53(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C139 1.55(2) . ?
N10 H10 0.8800 . ?
N10 C34 1.37(2) . ?
N10 C118 1.49(3) . ?
C11 H11J 0.9900 . ?
C11 H11K 0.9900 . ?
C11 C19 1.49(3) . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C139 C138 1.53(2) . ?
N12 C37 1.54(2) . ?
N12 C48 1.54(3) . ?
N12 C73 1.51(2) . ?
N12 C90 1.45(3) . ?
C14 H14G 0.9900 . ?
C14 H14H 0.9900 . ?
C14 C23 1.51(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C141 1.54(3) . ?
C15 C61 1.51(3) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C140 C17 1.51(2) . ?
C141 H14E 0.9900 . ?
C141 H14F 0.9900 . ?
C138 H13A 0.9900 . ?
C138 H13B 0.9900 . ?
N16 H16 0.8800 . ?
N16 C16 1.34(2) . ?
N16 C45 1.43(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C26 1.50(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C51 1.52(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C35 1.51(3) . ?
C20 C41 1.53(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C53 1.59(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C39 1.51(3) . ?
C24 C13 1.49(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C142 1.51(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C64 1.48(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C42 1.52(3) . ?
C27 C77 1.56(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C54 1.50(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C33 1.52(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C69 1.55(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C36 1.50(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C49 1.54(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C46 1.56(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C86 1.54(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C101 1.52(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C44 1.50(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C58 1.51(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C74 1.52(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C102 1.52(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C63 1.53(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C68 1.56(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C65 1.50(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C57 1.40(4) . ?
C47 N18 1.36(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C107 1.51(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C56 1.52(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C79 1.50(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C63 1.51(3) . ?
C52 C71 1.37(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C97 1.56(4) . ?
N17 C85 1.53(3) . ?
N17 C108 1.53(3) . ?
N17 C114 1.48(3) . ?
N17 C72 1.53(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C110 1.50(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C69 1.51(3) . ?
C55 C92 1.56(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C87 1.50(3) . ?
C142 H14C 0.9900 . ?
C142 H14D 0.9900 . ?
C142 C109 1.53(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C78 1.56(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C64 1.53(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C103 1.45(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C91 1.56(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
N18 H18 0.8800 . ?
N18 C117 1.43(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C83 1.47(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C82 1.53(4) . ?
C66 C72 1.49(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C73 1.53(3) . ?
C67 C84 1.55(2) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C100 1.48(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C85 1.50(3) . ?
C75 C89 1.50(3) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C98 1.51(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C124 1.52(3) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 C84 1.49(4) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C101 1.48(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C132 1.59(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C94 1.54(3) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C104 1.49(4) . ?
C88 C133 1.40(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C121 1.50(4) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C104 1.56(3) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93 0.9500 . ?
C93 C107 1.42(4) . ?
C93 C129 1.567(19) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C102 1.56(3) . ?
C96 C111 1.57(3) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10O 0.9800 . ?
C100 H10P 0.9800 . ?
C100 H10Q 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C101 H10M 0.9900 . ?
C101 H10N 0.9900 . ?
C102 H10K 0.9900 . ?
C102 H10L 0.9900 . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C103 C105 1.65(4) . ?
C104 H10R 0.9900 . ?
C104 H10S 0.9900 . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 C127 1.67(4) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C106 C119 1.56(4) . ?
C106 C131 1.60(4) . ?
C107 H10T 0.9900 . ?
C107 H10U 0.9900 . ?
C108 H10V 0.9900 . ?
C108 H10W 0.9900 . ?
C108 C126 1.52(6) . ?
C109 H10E 0.9900 . ?
C109 H10F 0.9900 . ?
C109 C116 1.51(4) . ?
C110 H11L 0.9900 . ?
C110 H11M 0.9900 . ?
C110 C123 1.46(4) . ?
C111 H11N 0.9800 . ?
C111 H11O 0.9800 . ?
C111 H11P 0.9800 . ?
C112 H11Q 0.9900 . ?
C112 H11R 0.9900 . ?
C112 C120 1.62(4) . ?
C112 C134 1.45(5) . ?
C113 H11U 0.9800 . ?
C113 H11V 0.9800 . ?
C113 H11W 0.9800 . ?
C114 H11S 0.9900 . ?
C114 H11T 0.9900 . ?
C114 C120 1.55(4) . ?
C115 H115 0.9500 . ?
C115 C126 1.80(6) . ?
C115 C135 1.26(6) . ?
C116 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
C116 H11I 0.9800 . ?
C117 H11E 0.9900 . ?
C117 H11F 0.9900 . ?
C117 C125 1.59(4) . ?
C118 H11A 0.9900 . ?
C118 H11B 0.9900 . ?
C118 C119 1.71(4) . ?
C119 H11C 0.9900 . ?
C119 H11D 0.9900 . ?
C120 H12T 0.9900 . ?
C120 H12U 0.9900 . ?
C121 H12V 0.9800 . ?
C121 H12W 0.9800 . ?
C121 H12X 0.9800 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 C130 1.58(5) . ?
C123 H12K 0.9800 . ?
C123 H12L 0.9800 . ?
C123 H12M 0.9800 . ?
C124 H12N 0.9800 . ?
C124 H12O 0.9800 . ?
C124 H12P 0.9800 . ?
C125 H12F 0.9900 . ?
C125 H12G 0.9900 . ?
C125 C130 1.62(5) . ?
C126 H126 1.0000 . ?
C126 C135 1.60(7) . ?
C127 H12H 0.9800 . ?
C127 H12I 0.9800 . ?
C127 H12J 0.9800 . ?
C128 H12Y 0.9800 . ?
C128 H 0.9800 . ?
C128 HA 0.9800 . ?
C129 H12Q 0.9790 . ?
C129 H12R 0.9801 . ?
C129 H12S 0.9808 . ?
C130 H13F 0.9900 . ?
C130 H13G 0.9900 . ?
C131 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C132 H13M 0.9800 . ?
C132 H13N 0.9800 . ?
C132 H13O 0.9800 . ?
C133 H13J 0.9800 . ?
C133 H13K 0.9800 . ?
C133 H13L 0.9800 . ?
C134 H13P 0.9800 . ?
C134 H13Q 0.9800 . ?
C134 H13R 0.9800 . ?
C135 H135 0.9500 . ?
O58 S5 1.44(2) . ?
O58 C136 1.74(3) . ?
S5 C136 1.58(3) . ?
S5 C137 1.75(3) . ?
C136 H13S 0.9900 . ?
C136 H13T 0.9900 . ?
C137 H13U 0.9800 . ?
C137 H13V 0.9800 . ?
C137 H13W 0.9800 . ?
C13 H13H 0.9900 . ?
C13 H13I 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?

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
O6 Mo1 O16 71.1(3) . . ?
O8 Mo1 O6 72.1(4) . . ?
O8 Mo1 O16 80.7(4) . . ?
O8 Mo1 O32 146.3(5) . . ?
O26 Mo1 O6 160.5(5) . . ?
O26 Mo1 O8 97.4(5) . . ?
O26 Mo1 O16 91.3(5) . . ?
O26 Mo1 O32 101.3(5) . . ?
O32 Mo1 O6 81.4(4) . . ?
O32 Mo1 O16 71.1(4) . . ?
O37 Mo1 O6 92.5(5) . . ?
O37 Mo1 O8 103.7(5) . . ?
O37 Mo1 O16 161.1(5) . . ?
O37 Mo1 O26 106.1(6) . . ?
O37 Mo1 O32 97.8(5) . . ?
O4 Mo2 O15 70.3(4) . . ?
O4 Mo2 O21 80.9(4) . . ?
O14 Mo2 O4 103.8(5) . . ?
O14 Mo2 O15 92.4(4) . . ?
O14 Mo2 O18 98.6(5) . . ?
O14 Mo2 O21 160.9(5) . . ?
O14 Mo2 O23 105.2(5) . . ?
O15 Mo2 O21 71.5(3) . . ?
O18 Mo2 O4 144.7(4) . . ?
O18 Mo2 O15 82.0(4) . . ?
O18 Mo2 O21 69.6(3) . . ?
O23 Mo2 O4 99.4(5) . . ?
O23 Mo2 O15 161.5(4) . . ?
O23 Mo2 O18 100.6(5) . . ?
O23 Mo2 O21 92.1(4) . . ?
O2 Mo3 O13 71.9(3) . . ?
O12 Mo3 O2 71.7(4) . . ?
O12 Mo3 O13 82.0(4) . . ?
O29 Mo3 O2 96.6(4) . . ?
O29 Mo3 O12 105.5(5) . . ?
O29 Mo3 O13 163.9(5) . . ?
O29 Mo3 O34 97.0(5) . . ?
O34 Mo3 O2 78.5(4) . . ?
O34 Mo3 O12 144.3(5) . . ?
O34 Mo3 O13 70.2(4) . . ?
O47 Mo3 O2 158.4(5) . . ?
O47 Mo3 O12 99.2(6) . . ?
O47 Mo3 O13 87.7(5) . . ?
O47 Mo3 O29 104.8(6) . . ?
O47 Mo3 O34 101.5(6) . . ?
O18 Mo4 O13 80.5(4) . . ?
O18 Mo4 O21 71.7(4) . . ?
O18 Mo4 O34 145.8(4) . . ?
O21 Mo4 O13 70.7(4) . . ?
O34 Mo4 O13 70.9(4) . . ?
O34 Mo4 O21 81.3(4) . . ?
O36 Mo4 O13 93.2(5) . . ?
O36 Mo4 O18 98.6(5) . . ?
O36 Mo4 O21 162.1(5) . . ?
O36 Mo4 O34 101.2(5) . . ?
O45 Mo4 O13 160.5(5) . . ?
O45 Mo4 O18 102.3(5) . . ?
O45 Mo4 O21 91.7(5) . . ?
O45 Mo4 O34 99.0(5) . . ?
O45 Mo4 O36 105.3(6) . . ?
O1 Mo5 O5 71.4(3) . . ?
O1 Mo5 O7 80.1(4) . . ?
O1 Mo5 O9 144.4(4) . . ?
O7 Mo5 O5 69.9(3) . . ?
O9 Mo5 O5 78.9(4) . . ?
O9 Mo5 O7 71.4(4) . . ?
O25 Mo5 O1 99.8(5) . . ?
O25 Mo5 O5 162.2(5) . . ?
O25 Mo5 O7 93.6(5) . . ?
O25 Mo5 O9 102.8(5) . . ?
O25 Mo5 O28 105.3(5) . . ?
O28 Mo5 O1 101.6(5) . . ?
O28 Mo5 O5 91.8(4) . . ?
O28 Mo5 O7 160.3(4) . . ?
O28 Mo5 O9 98.6(5) . . ?
O3 Mo6 O6 80.6(4) . . ?
O3 Mo6 O8 144.2(4) . . ?
O3 Mo6 O10 70.5(4) . . ?
O8 Mo6 O6 70.7(4) . . ?
O8 Mo6 O10 80.5(4) . . ?
O10 Mo6 O6 72.5(4) . . ?
O30 Mo6 O3 102.8(5) . . ?
O30 Mo6 O6 162.9(4) . . ?
O30 Mo6 O8 99.0(5) . . ?
O30 Mo6 O10 92.7(5) . . ?
O30 Mo6 O40 106.1(6) . . ?
O40 Mo6 O3 98.2(5) . . ?
O40 Mo6 O6 89.8(5) . . ?
O40 Mo6 O8 102.5(5) . . ?
O40 Mo6 O10 160.0(5) . . ?
O2 Mo7 O7 72.4(3) . . ?
O9 Mo7 O2 81.1(4) . . ?
O9 Mo7 O7 70.1(4) . . ?
O12 Mo7 O2 70.9(4) . . ?
O12 Mo7 O7 79.8(4) . . ?
O12 Mo7 O9 143.9(4) . . ?
O22 Mo7 O2 162.2(4) . . ?
O22 Mo7 O7 91.5(4) . . ?
O22 Mo7 O9 100.8(5) . . ?
O22 Mo7 O12 99.4(5) . . ?
O22 Mo7 O43 106.1(5) . . ?
O43 Mo7 O2 90.9(4) . . ?
O43 Mo7 O7 161.3(4) . . ?
O43 Mo7 O9 99.5(5) . . ?
O43 Mo7 O12 103.1(5) . . ?
O1 Mo8 O5 70.6(4) . . ?
O1 Mo8 O15 81.5(4) . . ?
O4 Mo8 O1 146.0(4) . . ?
O4 Mo8 O5 80.8(4) . . ?
O4 Mo8 O15 71.9(4) . . ?
O15 Mo8 O5 71.4(3) . . ?
O19 Mo8 O1 101.3(5) . . ?
O19 Mo8 O4 97.8(5) . . ?
O19 Mo8 O5 92.1(4) . . ?
O19 Mo8 O15 161.5(4) . . ?
O51 Mo8 O1 99.0(5) . . ?
O51 Mo8 O4 102.8(5) . . ?
O51 Mo8 O5 161.4(5) . . ?
O51 Mo8 O15 92.2(5) . . ?
O51 Mo8 O19 105.2(6) . . ?
O24 Mo9 O16 71.1(4) . . ?
O32 Mo9 O16 71.6(4) . . ?
O32 Mo9 O24 81.0(4) . . ?
O32 Mo9 O39 145.4(5) . . ?
O35 Mo9 O16 163.5(5) . . ?
O35 Mo9 O24 94.0(5) . . ?
O35 Mo9 O32 99.9(5) . . ?
O35 Mo9 O39 102.4(5) . . ?
O39 Mo9 O16 79.9(4) . . ?
O39 Mo9 O24 71.4(4) . . ?
O46 Mo9 O16 89.8(5) . . ?
O46 Mo9 O24 158.9(5) . . ?
O46 Mo9 O32 101.9(5) . . ?
O46 Mo9 O35 105.9(6) . . ?
O46 Mo9 O39 97.1(5) . . ?
O11 Mo10 O24 72.5(4) . . ?
O31 Mo10 O11 91.5(5) . . ?
O31 Mo10 O24 161.0(5) . . ?
O31 Mo10 O33 103.7(5) . . ?
O31 Mo10 O39 97.2(5) . . ?
O31 Mo10 O48 105.9(6) . . ?
O33 Mo10 O11 71.1(5) . . ?
O33 Mo10 O24 81.1(4) . . ?
O39 Mo10 O11 80.5(4) . . ?
O39 Mo10 O24 70.7(4) . . ?
O39 Mo10 O33 144.9(5) . . ?
O48 Mo10 O11 162.1(5) . . ?
O48 Mo10 O24 91.0(5) . . ?
O48 Mo10 O33 100.3(6) . . ?
O48 Mo10 O39 100.8(6) . . ?
O17 Mo11 O11 70.7(3) . . ?
O20 Mo11 O11 80.3(4) . . ?
O20 Mo11 O17 71.4(4) . . ?
O33 Mo11 O11 71.7(4) . . ?
O33 Mo11 O17 80.9(4) . . ?
O33 Mo11 O20 145.7(5) . . ?
O38 Mo11 O11 159.6(5) . . ?
O38 Mo11 O17 90.5(5) . . ?
O38 Mo11 O20 101.5(6) . . ?
O38 Mo11 O33 98.4(6) . . ?
O53 Mo11 O11 92.6(5) . . ?
O53 Mo11 O17 161.0(5) . . ?
O53 Mo11 O20 97.6(6) . . ?
O53 Mo11 O33 102.8(6) . . ?
O53 Mo11 O38 107.2(6) . . ?
O3 Mo12 O10 71.6(4) . . ?
O3 Mo12 O17 80.0(4) . . ?
O3 Mo12 O20 145.2(5) . . ?
O10 Mo12 O17 71.3(4) . . ?
O20 Mo12 O10 81.4(4) . . ?
O20 Mo12 O17 70.6(4) . . ?
O42 Mo12 O3 102.2(5) . . ?
O42 Mo12 O10 92.3(5) . . ?
O42 Mo12 O17 162.0(5) . . ?
O42 Mo12 O20 100.3(6) . . ?
O42 Mo12 O52 106.0(6) . . ?
O52 Mo12 O3 98.4(5) . . ?
O52 Mo12 O10 160.9(6) . . ?
O52 Mo12 O17 91.2(5) . . ?
O52 Mo12 O20 100.4(5) . . ?
O5 Mn1 O2 94.0(4) . . ?
O5 Mn1 O7 88.7(4) . . ?
O5 Mn1 O13 179.0(4) . . ?
O5 Mn1 O15 86.8(4) . . ?
O5 Mn1 O21 91.9(4) . . ?
O7 Mn1 O2 87.7(4) . . ?
O7 Mn1 O15 93.2(4) . . ?
O7 Mn1 O21 179.3(4) . . ?
O13 Mn1 O2 86.8(4) . . ?
O13 Mn1 O7 91.8(4) . . ?
O13 Mn1 O15 92.4(4) . . ?
O13 Mn1 O21 87.5(4) . . ?
O15 Mn1 O2 178.8(4) . . ?
O21 Mn1 O2 92.6(4) . . ?
O21 Mn1 O15 86.4(4) . . ?
O6 Mn2 O10 87.5(4) . . ?
O6 Mn2 O24 92.1(4) . . ?
O10 Mn2 O24 179.4(4) . . ?
O11 Mn2 O6 179.1(5) . . ?
O11 Mn2 O10 93.5(4) . . ?
O11 Mn2 O24 87.0(4) . . ?
O16 Mn2 O6 88.0(4) . . ?
O16 Mn2 O10 92.5(4) . . ?
O16 Mn2 O11 92.1(4) . . ?
O16 Mn2 O17 179.0(4) . . ?
O16 Mn2 O24 87.1(4) . . ?
O17 Mn2 O6 92.8(4) . . ?
O17 Mn2 O10 88.1(5) . . ?
O17 Mn2 O11 87.1(4) . . ?
O17 Mn2 O24 92.3(5) . . ?
O41 S1 C50 105.3(8) . . ?
O41 S1 C70 104.6(8) . . ?
C50 S1 C70 97.4(10) . . ?
O50 S2 C76 105.6(9) . . ?
O50 S2 C99 106.4(9) . . ?
C76 S2 C99 97.3(11) . . ?
O54 S3 C62 105.5(11) . . ?
O54 S3 C95 105.8(10) . . ?
C62 S3 C95 95.0(12) . . ?
O56 S4 C113 106.1(14) . . ?
O56 S4 C128 106.4(11) . . ?
C113 S4 C128 99.5(16) . . ?
Mo5 O1 Mo8 122.9(5) . . ?
Mo3 O2 Mo7 91.7(3) . . ?
Mn1 O2 Mo3 100.0(4) . . ?
Mn1 O2 Mo7 99.1(4) . . ?
C3 O2 Mo3 124.6(8) . . ?
C3 O2 Mo7 122.2(8) . . ?
C3 O2 Mn1 114.0(8) . . ?
Mo12 O3 Mo6 121.9(5) . . ?
Mo8 O4 Mo2 120.4(5) . . ?
Mo5 O5 Mo8 89.1(3) . . ?
Mn1 O5 Mo5 100.9(4) . . ?
Mn1 O5 Mo8 100.9(4) . . ?
C2 O5 Mo5 117.2(8) . . ?
C2 O5 Mo8 125.2(9) . . ?
C2 O5 Mn1 117.8(9) . . ?
Mo1 O6 Mo6 91.3(4) . . ?
Mn2 O6 Mo1 100.4(4) . . ?
Mn2 O6 Mo6 100.1(4) . . ?
C9 O6 Mo1 120.5(9) . . ?
C9 O6 Mo6 122.5(8) . . ?
C9 O6 Mn2 116.9(9) . . ?
Mo5 O7 Mo7 89.9(3) . . ?
Mn1 O7 Mo5 100.4(4) . . ?
Mn1 O7 Mo7 100.7(4) . . ?
C12 O7 Mo5 120.5(8) . . ?
C12 O7 Mo7 123.4(8) . . ?
C12 O7 Mn1 116.6(8) . . ?
Mo1 O8 Mo6 120.9(5) . . ?
Mo7 O9 Mo5 122.1(5) . . ?
Mo12 O10 Mo6 90.7(3) . . ?
Mn2 O10 Mo6 99.9(5) . . ?
Mn2 O10 Mo12 99.7(5) . . ?
C7 O10 Mo6 124.5(10) . . ?
C7 O10 Mo12 120.9(9) . . ?
C7 O10 Mn2 115.7(9) . . ?
Mo10 O11 Mo11 90.6(4) . . ?
Mn2 O11 Mo10 100.6(5) . . ?
Mn2 O11 Mo11 99.6(4) . . ?
C140 O11 Mo10 125.9(10) . . ?
C140 O11 Mo11 119.8(10) . . ?
C140 O11 Mn2 115.0(10) . . ?
Mo7 O12 Mo3 121.4(6) . . ?
Mo4 O13 Mo3 89.9(3) . . ?
Mn1 O13 Mo3 101.3(4) . . ?
Mn1 O13 Mo4 100.9(4) . . ?
C22 O13 Mo3 121.9(10) . . ?
C22 O13 Mo4 120.8(9) . . ?
C22 O13 Mn1 116.9(9) . . ?
Mo8 O15 Mo2 92.9(3) . . ?
Mn1 O15 Mo2 100.8(4) . . ?
Mn1 O15 Mo8 100.8(4) . . ?
C21 O15 Mo2 121.8(9) . . ?
C21 O15 Mo8 123.1(9) . . ?
C21 O15 Mn1 113.1(8) . . ?
Mo9 O16 Mo1 89.5(3) . . ?
Mn2 O16 Mo1 100.5(4) . . ?
Mn2 O16 Mo9 101.4(4) . . ?
C6 O16 Mo1 123.2(9) . . ?
C6 O16 Mo9 119.8(9) . . ?
C6 O16 Mn2 117.0(9) . . ?
Mo11 O17 Mo12 90.6(4) . . ?
Mn2 O17 Mo11 102.5(4) . . ?
Mn2 O17 Mo12 100.9(5) . . ?
C5 O17 Mo11 121.9(9) . . ?
C5 O17 Mo12 119.1(9) . . ?
C5 O17 Mn2 116.9(9) . . ?
Mo4 O18 Mo2 122.8(5) . . ?
Mo12 O20 Mo11 121.3(6) . . ?
Mo4 O21 Mo2 90.9(3) . . ?
Mn1 O21 Mo2 101.2(4) . . ?
Mn1 O21 Mo4 100.9(4) . . ?
C10 O21 Mo2 121.6(8) . . ?
C10 O21 Mo4 121.5(7) . . ?
C10 O21 Mn1 115.9(8) . . ?
Mo9 O24 Mo10 91.2(3) . . ?
Mn2 O24 Mo9 100.4(4) . . ?
Mn2 O24 Mo10 100.0(4) . . ?
C138 O24 Mo9 124.5(10) . . ?
C138 O24 Mo10 122.1(10) . . ?
C138 O24 Mn2 113.7(9) . . ?
Mo9 O32 Mo1 122.4(5) . . ?
Mo11 O33 Mo10 121.8(6) . . ?
Mo3 O34 Mo4 122.5(5) . . ?
Mo10 O39 Mo9 121.5(5) . . ?
N5 C1 C2 111.2(12) . . ?
N5 C1 C3 102.8(11) . . ?
N5 C1 C10 106.8(11) . . ?
C2 C1 C3 111.9(12) . . ?
C2 C1 C10 112.3(11) . . ?
C10 C1 C3 111.3(11) . . ?
C16 N1 H1 116.5 . . ?
C16 N1 C17 127.1(13) . . ?
C17 N1 H1 116.5 . . ?
C8 N2 H2 120.1 . . ?
C8 N2 C32 119.8(14) . . ?
C32 N2 H2 120.1 . . ?
C18 N3 C25 110.0(15) . . ?
C29 N3 C18 106.3(12) . . ?
C29 N3 C25 109.7(14) . . ?
C29 N3 C13 112.2(15) . . ?
C13 N3 C18 111.6(13) . . ?
C13 N3 C25 107.0(12) . . ?
C11 N4 C42 110.1(13) . . ?
C141 N4 C11 105.9(13) . . ?
C141 N4 C42 109.2(14) . . ?
C141 N4 C60 112.5(14) . . ?
C60 N4 C11 112.1(13) . . ?
C60 N4 C42 107.0(15) . . ?
C1 N5 H5 117.5 . . ?
C8 N5 C1 125.0(12) . . ?
C8 N5 H5 117.5 . . ?
O5 C2 C1 114.1(12) . . ?
O5 C2 H2A 108.7 . . ?
O5 C2 H2B 108.7 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 N6 H6 115.6 . . ?
C47 N6 H6 115.6 . . ?
C47 N6 C4 128.8(16) . . ?
C38 N7 C28 113.1(15) . . ?
C38 N7 C40 110.8(15) . . ?
C40 N7 C28 105.2(14) . . ?
C41 N7 C28 111.5(14) . . ?
C41 N7 C38 104.9(14) . . ?
C41 N7 C40 111.5(16) . . ?
O2 C3 C1 114.7(11) . . ?
O2 C3 H3 122.6 . . ?
C1 C3 H3 122.6 . . ?
C139 N8 H8 116.6 . . ?
C34 N8 H8 116.6 . . ?
C34 N8 C139 126.9(15) . . ?
N6 C4 C12 109.6(12) . . ?
N6 C4 C21 102.5(12) . . ?
N6 C4 C22 108.5(14) . . ?
C12 C4 C21 113.6(14) . . ?
C22 C4 C12 112.0(13) . . ?
C22 C4 C21 110.1(13) . . ?
C14 N9 C43 109.7(14) . . ?
C30 N9 C14 112.7(14) . . ?
C30 N9 C43 104.6(13) . . ?
C31 N9 C14 106.9(12) . . ?
C31 N9 C30 111.7(15) . . ?
C31 N9 C43 111.4(14) . . ?
O17 C5 H5A 108.7 . . ?
O17 C5 H5B 108.7 . . ?
O17 C5 C139 114.3(12) . . ?
H5A C5 H5B 107.6 . . ?
C139 C5 H5A 108.7 . . ?
C139 C5 H5B 108.7 . . ?
O16 C6 H6A 108.9 . . ?
O16 C6 H6B 108.9 . . ?
O16 C6 C17 113.4(12) . . ?
H6A C6 H6B 107.7 . . ?
C17 C6 H6A 108.9 . . ?
C17 C6 H6B 108.9 . . ?
O10 C7 H7A 108.8 . . ?
O10 C7 H7B 108.8 . . ?
O10 C7 C17 113.7(13) . . ?
H7A C7 H7B 107.7 . . ?
C17 C7 H7A 108.8 . . ?
C17 C7 H7B 108.8 . . ?
O27 C8 N2 122.2(15) . . ?
O27 C8 N5 124.5(14) . . ?
N5 C8 N2 113.3(14) . . ?
O6 C9 H9A 109.2 . . ?
O6 C9 H9B 109.2 . . ?
O6 C9 C139 112.3(12) . . ?
H9A C9 H9B 107.9 . . ?
C139 C9 H9A 109.2 . . ?
C139 C9 H9B 109.2 . . ?
C34 N10 H10 120.0 . . ?
C34 N10 C118 119.9(17) . . ?
C118 N10 H10 120.0 . . ?
N4 C11 H11J 108.0 . . ?
N4 C11 H11K 108.0 . . ?
H11J C11 H11K 107.2 . . ?
C19 C11 N4 117.2(14) . . ?
C19 C11 H11J 108.0 . . ?
C19 C11 H11K 108.0 . . ?
O21 C10 C1 113.7(11) . . ?
O21 C10 H10C 108.8 . . ?
O21 C10 H10D 108.8 . . ?
C1 C10 H10C 108.8 . . ?
C1 C10 H10D 108.8 . . ?
H10C C10 H10D 107.7 . . ?
N8 C139 C5 100.7(13) . . ?
N8 C139 C9 110.5(12) . . ?
N8 C139 C138 108.5(14) . . ?
C5 C139 C9 112.2(14) . . ?
C138 C139 C5 111.2(13) . . ?
C138 C139 C9 113.1(13) . . ?
C48 N12 C37 108.0(16) . . ?
C73 N12 C37 108.6(15) . . ?
C73 N12 C48 105.1(16) . . ?
C90 N12 C37 108.0(14) . . ?
C90 N12 C48 111.7(17) . . ?
C90 N12 C73 115.1(17) . . ?
N9 C14 H14G 108.8 . . ?
N9 C14 H14H 108.8 . . ?
H14G C14 H14H 107.7 . . ?
C23 C14 N9 113.7(14) . . ?
C23 C14 H14G 108.8 . . ?
C23 C14 H14H 108.8 . . ?
O7 C12 C4 113.6(12) . . ?
O7 C12 H12A 108.8 . . ?
O7 C12 H12B 108.8 . . ?
C4 C12 H12A 108.8 . . ?
C4 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
H15A C15 H15B 107.6 . . ?
C141 C15 H15A 108.6 . . ?
C141 C15 H15B 108.6 . . ?
C61 C15 H15A 108.6 . . ?
C61 C15 H15B 108.6 . . ?
C61 C15 C141 114.5(17) . . ?
O11 C140 H14A 108.6 . . ?
O11 C140 H14B 108.6 . . ?
O11 C140 C17 114.7(12) . . ?
H14A C140 H14B 107.6 . . ?
C17 C140 H14A 108.6 . . ?
C17 C140 H14B 108.6 . . ?
N4 C141 C15 116.1(15) . . ?
N4 C141 H14E 108.3 . . ?
N4 C141 H14F 108.3 . . ?
C15 C141 H14E 108.3 . . ?
C15 C141 H14F 108.3 . . ?
H14E C141 H14F 107.4 . . ?
O24 C138 C139 116.3(14) . . ?
O24 C138 H13A 108.2 . . ?
O24 C138 H13B 108.2 . . ?
C139 C138 H13A 108.2 . . ?
C139 C138 H13B 108.2 . . ?
H13A C138 H13B 107.4 . . ?
C16 N16 H16 120.0 . . ?
C16 N16 C45 120.0(16) . . ?
C45 N16 H16 120.0 . . ?
O44 C16 N1 122.5(14) . . ?
O44 C16 N16 125.0(17) . . ?
N16 C16 N1 112.5(14) . . ?
N1 C17 C6 106.8(13) . . ?
N1 C17 C7 109.0(14) . . ?
N1 C17 C140 103.8(13) . . ?
C7 C17 C6 112.4(13) . . ?
C140 C17 C6 111.0(15) . . ?
C140 C17 C7 113.2(15) . . ?
N3 C18 H18A 108.1 . . ?
N3 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
C26 C18 N3 116.7(14) . . ?
C26 C18 H18A 108.1 . . ?
C26 C18 H18B 108.1 . . ?
C11 C19 H19A 110.1 . . ?
C11 C19 H19B 110.1 . . ?
C11 C19 C51 108.2(15) . . ?
H19A C19 H19B 108.4 . . ?
C51 C19 H19A 110.1 . . ?
C51 C19 H19B 110.1 . . ?
H20A C20 H20B 108.1 . . ?
C35 C20 H20A 109.6 . . ?
C35 C20 H20B 109.6 . . ?
C35 C20 C41 110.3(17) . . ?
C41 C20 H20A 109.6 . . ?
C41 C20 H20B 109.6 . . ?
O15 C21 C4 116.7(11) . . ?
O15 C21 H21A 108.1 . . ?
O15 C21 H21B 108.1 . . ?
C4 C21 H21A 108.1 . . ?
C4 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
O13 C22 C4 114.2(13) . . ?
O13 C22 H22A 108.7 . . ?
O13 C22 H22B 108.7 . . ?
C4 C22 H22A 108.7 . . ?
C4 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C14 C23 H23A 110.3 . . ?
C14 C23 H23B 110.3 . . ?
C14 C23 C53 107.3(16) . . ?
H23A C23 H23B 108.5 . . ?
C53 C23 H23A 110.3 . . ?
C53 C23 H23B 110.3 . . ?
H24A C24 H24B 107.9 . . ?
C39 C24 H24A 109.3 . . ?
C39 C24 H24B 109.3 . . ?
C13 C24 H24A 109.3 . . ?
C13 C24 H24B 109.3 . . ?
C13 C24 C39 111.7(15) . . ?
N3 C25 H25A 108.5 . . ?
N3 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C142 C25 N3 115.1(15) . . ?
C142 C25 H25A 108.5 . . ?
C142 C25 H25B 108.5 . . ?
C18 C26 H26A 109.2 . . ?
C18 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C64 C26 C18 111.8(16) . . ?
C64 C26 H26A 109.2 . . ?
C64 C26 H26B 109.2 . . ?
H27A C27 H27B 108.1 . . ?
C42 C27 H27A 109.6 . . ?
C42 C27 H27B 109.6 . . ?
C42 C27 C77 110.3(19) . . ?
C77 C27 H27A 109.6 . . ?
C77 C27 H27B 109.6 . . ?
N7 C28 H28A 108.3 . . ?
N7 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C54 C28 N7 115.9(15) . . ?
C54 C28 H28A 108.3 . . ?
C54 C28 H28B 108.3 . . ?
N3 C29 H29A 107.9 . . ?
N3 C29 H29B 107.9 . . ?
N3 C29 C33 117.7(13) . . ?
H29A C29 H29B 107.2 . . ?
C33 C29 H29A 107.9 . . ?
C33 C29 H29B 107.9 . . ?
N9 C30 H30A 109.2 . . ?
N9 C30 H30B 109.2 . . ?
N9 C30 C69 112.2(15) . . ?
H30A C30 H30B 107.9 . . ?
C69 C30 H30A 109.2 . . ?
C69 C30 H30B 109.2 . . ?
N9 C31 H31A 108.4 . . ?
N9 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C36 C31 N9 115.5(15) . . ?
C36 C31 H31A 108.4 . . ?
C36 C31 H31B 108.4 . . ?
N2 C32 H32A 109.2 . . ?
N2 C32 H32B 109.2 . . ?
N2 C32 C49 112.1(16) . . ?
H32A C32 H32B 107.9 . . ?
C49 C32 H32A 109.2 . . ?
C49 C32 H32B 109.2 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 C46 110.9(15) . . ?
H33A C33 H33B 108.0 . . ?
C46 C33 H33A 109.5 . . ?
C46 C33 H33B 109.5 . . ?
O55 C34 N8 126.3(16) . . ?
O55 C34 N10 121.9(16) . . ?
N8 C34 N10 111.8(16) . . ?
C20 C35 H35A 109.3 . . ?
C20 C35 H35B 109.3 . . ?
C20 C35 C86 111(2) . . ?
H35A C35 H35B 108.0 . . ?
C86 C35 H35A 109.3 . . ?
C86 C35 H35B 109.3 . . ?
C31 C36 H36A 109.4 . . ?
C31 C36 H36B 109.4 . . ?
C31 C36 C101 111.3(17) . . ?
H36A C36 H36B 108.0 . . ?
C101 C36 H36A 109.4 . . ?
C101 C36 H36B 109.4 . . ?
N12 C37 H37A 108.2 . . ?
N12 C37 H37B 108.2 . . ?
H37A C37 H37B 107.4 . . ?
C44 C37 N12 116.2(16) . . ?
C44 C37 H37A 108.2 . . ?
C44 C37 H37B 108.2 . . ?
N7 C38 H38A 108.4 . . ?
N7 C38 H38B 108.4 . . ?
N7 C38 C58 115.7(16) . . ?
H38A C38 H38B 107.4 . . ?
C58 C38 H38A 108.4 . . ?
C58 C38 H38B 108.4 . . ?
C24 C39 H39A 109.5 . . ?
C24 C39 H39B 109.5 . . ?
C24 C39 C74 110.8(16) . . ?
H39A C39 H39B 108.1 . . ?
C74 C39 H39A 109.5 . . ?
C74 C39 H39B 109.5 . . ?
N7 C40 H40A 108.1 . . ?
N7 C40 H40B 108.1 . . ?
N7 C40 C102 116.6(18) . . ?
H40A C40 H40B 107.3 . . ?
C102 C40 H40A 108.1 . . ?
C102 C40 H40B 108.1 . . ?
N7 C41 C20 115.3(14) . . ?
N7 C41 H41A 108.4 . . ?
N7 C41 H41B 108.4 . . ?
C20 C41 H41A 108.4 . . ?
C20 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
N4 C42 H42A 108.4 . . ?
N4 C42 H42B 108.4 . . ?
C27 C42 N4 115.6(16) . . ?
C27 C42 H42A 108.4 . . ?
C27 C42 H42B 108.4 . . ?
H42A C42 H42B 107.4 . . ?
N9 C43 H43A 108.2 . . ?
N9 C43 H43B 108.2 . . ?
H43A C43 H43B 107.3 . . ?
C63 C43 N9 116.4(15) . . ?
C63 C43 H43A 108.2 . . ?
C63 C43 H43B 108.2 . . ?
C37 C44 H44A 110.2 . . ?
C37 C44 H44B 110.2 . . ?
C37 C44 C68 107.6(17) . . ?
H44A C44 H44B 108.5 . . ?
C68 C44 H44A 110.2 . . ?
C68 C44 H44B 110.2 . . ?
N16 C45 H45A 109.4 . . ?
N16 C45 H45B 109.4 . . ?
N16 C45 C65 111.0(16) . . ?
H45A C45 H45B 108.0 . . ?
C65 C45 H45A 109.4 . . ?
C65 C45 H45B 109.4 . . ?
C33 C46 H46A 108.4 . . ?
C33 C46 H46B 108.4 . . ?
H46A C46 H46B 107.5 . . ?
C57 C46 C33 115(2) . . ?
C57 C46 H46A 108.4 . . ?
C57 C46 H46B 108.4 . . ?
O49 C47 N6 123.2(17) . . ?
O49 C47 N18 124.7(19) . . ?
N6 C47 N18 112.1(17) . . ?
N12 C48 H48A 108.3 . . ?
N12 C48 H48B 108.3 . . ?
H48A C48 H48B 107.4 . . ?
C107 C48 N12 116(2) . . ?
C107 C48 H48A 108.3 . . ?
C107 C48 H48B 108.3 . . ?
C32 C49 H49A 108.8 . . ?
C32 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C56 C49 C32 113.7(16) . . ?
C56 C49 H49A 108.8 . . ?
C56 C49 H49B 108.8 . . ?
S1 C50 H50A 109.5 . . ?
S1 C50 H50B 109.5 . . ?
S1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C19 C51 H51A 109.1 . . ?
C19 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
C79 C51 C19 112.5(17) . . ?
C79 C51 H51A 109.1 . . ?
C79 C51 H51B 109.1 . . ?
H52A C52 H52B 107.1 . . ?
C63 C52 H52A 107.7 . . ?
C63 C52 H52B 107.7 . . ?
C71 C52 H52A 107.7 . . ?
C71 C52 H52B 107.7 . . ?
C71 C52 C63 118(2) . . ?
C23 C53 H53A 109.4 . . ?
C23 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C97 C53 C23 111.2(19) . . ?
C97 C53 H53A 109.4 . . ?
C97 C53 H53B 109.4 . . ?
C85 N17 C108 112(2) . . ?
C85 N17 C72 109.3(19) . . ?
C114 N17 C85 105.0(19) . . ?
C114 N17 C108 112(2) . . ?
C114 N17 C72 110(2) . . ?
C72 N17 C108 108.2(19) . . ?
C28 C54 H54A 109.6 . . ?
C28 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C110 C54 C28 110(2) . . ?
C110 C54 H54A 109.6 . . ?
C110 C54 H54B 109.6 . . ?
H55A C55 H55B 107.9 . . ?
C69 C55 H55A 109.2 . . ?
C69 C55 H55B 109.2 . . ?
C69 C55 C92 111.8(19) . . ?
C92 C55 H55A 109.2 . . ?
C92 C55 H55B 109.2 . . ?
C49 C56 H56A 109.7 . . ?
C49 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
C87 C56 C49 109.7(19) . . ?
C87 C56 H56A 109.7 . . ?
C87 C56 H56B 109.7 . . ?
C25 C142 H14C 109.7 . . ?
C25 C142 H14D 109.7 . . ?
C25 C142 C109 110.0(17) . . ?
H14C C142 H14D 108.2 . . ?
C109 C142 H14C 109.7 . . ?
C109 C142 H14D 109.7 . . ?
C38 C58 H58A 110.7 . . ?
C38 C58 H58B 110.7 . . ?
C38 C58 C78 105.4(17) . . ?
H58A C58 H58B 108.8 . . ?
C78 C58 H58A 110.7 . . ?
C78 C58 H58B 110.7 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C64 C59 H59A 109.5 . . ?
C64 C59 H59B 109.5 . . ?
C64 C59 H59C 109.5 . . ?
N4 C60 H60A 108.2 . . ?
N4 C60 H60B 108.2 . . ?
H60A C60 H60B 107.3 . . ?
C103 C60 N4 116.5(18) . . ?
C103 C60 H60A 108.2 . . ?
C103 C60 H60B 108.2 . . ?
C15 C61 H61A 108.9 . . ?
C15 C61 H61B 108.9 . . ?
C15 C61 C91 113.3(18) . . ?
H61A C61 H61B 107.7 . . ?
C91 C61 H61A 108.9 . . ?
C91 C61 H61B 108.9 . . ?
S3 C62 H62A 109.5 . . ?
S3 C62 H62B 109.5 . . ?
S3 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C43 C63 H63A 109.7 . . ?
C43 C63 H63B 109.7 . . ?
C52 C63 C43 110.0(17) . . ?
C52 C63 H63A 109.7 . . ?
C52 C63 H63B 109.7 . . ?
H63A C63 H63B 108.2 . . ?
C47 N18 H18 120.0 . . ?
C47 N18 C117 120(2) . . ?
C117 N18 H18 120.0 . . ?
C26 C64 C59 115.2(17) . . ?
C26 C64 H64A 108.5 . . ?
C26 C64 H64B 108.5 . . ?
C59 C64 H64A 108.5 . . ?
C59 C64 H64B 108.5 . . ?
H64A C64 H64B 107.5 . . ?
C45 C65 H65A 108.6 . . ?
C45 C65 H65B 108.6 . . ?
H65A C65 H65B 107.6 . . ?
C83 C65 C45 115(2) . . ?
C83 C65 H65A 108.6 . . ?
C83 C65 H65B 108.6 . . ?
H66A C66 H66B 108.0 . . ?
C82 C66 H66A 109.4 . . ?
C82 C66 H66B 109.4 . . ?
C72 C66 H66A 109.4 . . ?
C72 C66 H66B 109.4 . . ?
C72 C66 C82 111(2) . . ?
H67A C67 H67B 108.7 . . ?
C73 C67 H67A 110.5 . . ?
C73 C67 H67B 110.5 . . ?
C73 C67 C84 106.2(17) . . ?
C84 C67 H67A 110.5 . . ?
C84 C67 H67B 110.5 . . ?
C44 C68 H68A 108.7 . . ?
C44 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?
C100 C68 C44 114(2) . . ?
C100 C68 H68A 108.7 . . ?
C100 C68 H68B 108.7 . . ?
C30 C69 H69A 109.9 . . ?
C30 C69 H69B 109.9 . . ?
C55 C69 C30 109.0(16) . . ?
C55 C69 H69A 109.9 . . ?
C55 C69 H69B 109.9 . . ?
H69A C69 H69B 108.3 . . ?
S1 C70 H70A 109.5 . . ?
S1 C70 H70B 109.5 . . ?
S1 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C52 C71 H71A 109.5 . . ?
C52 C71 H71B 109.5 . . ?
C52 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N12 C73 C67 113.2(16) . . ?
N12 C73 H73A 108.9 . . ?
N12 C73 H73B 108.9 . . ?
C67 C73 H73A 108.9 . . ?
C67 C73 H73B 108.9 . . ?
H73A C73 H73B 107.7 . . ?
C39 C74 H74A 109.5 . . ?
C39 C74 H74B 109.5 . . ?
C39 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H75A C75 H75B 108.1 . . ?
C85 C75 H75A 109.5 . . ?
C85 C75 H75B 109.5 . . ?
C89 C75 H75A 109.5 . . ?
C89 C75 H75B 109.5 . . ?
C89 C75 C85 110.7(18) . . ?
S2 C76 H76A 109.5 . . ?
S2 C76 H76B 109.5 . . ?
S2 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C27 C77 H77A 109.6 . . ?
C27 C77 H77B 109.6 . . ?
H77A C77 H77B 108.1 . . ?
C98 C77 C27 110(3) . . ?
C98 C77 H77A 109.6 . . ?
C98 C77 H77B 109.6 . . ?
C58 C78 H78A 109.2 . . ?
C58 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
C124 C78 C58 112(2) . . ?
C124 C78 H78A 109.2 . . ?
C124 C78 H78B 109.2 . . ?
C51 C79 H79A 109.5 . . ?
C51 C79 H79B 109.5 . . ?
C51 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C84 C80 H80A 109.5 . . ?
C84 C80 H80B 109.5 . . ?
C84 C80 H80C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C101 C81 H81A 109.5 . . ?
C101 C81 H81B 109.5 . . ?
C101 C81 H81C 109.5 . . ?
C66 C82 H82A 107.2 . . ?
C66 C82 H82B 107.2 . . ?
C66 C82 C132 121(2) . . ?
H82A C82 H82B 106.8 . . ?
C132 C82 H82A 107.2 . . ?
C132 C82 H82B 107.2 . . ?
C65 C83 H83A 108.7 . . ?
C65 C83 H83B 108.7 . . ?
C65 C83 C94 114(2) . . ?
H83A C83 H83B 107.6 . . ?
C94 C83 H83A 108.7 . . ?
C94 C83 H83B 108.7 . . ?
C67 C84 H84A 109.5 . . ?
C67 C84 H84B 109.5 . . ?
C80 C84 C67 111(2) . . ?
C80 C84 H84A 109.5 . . ?
C80 C84 H84B 109.5 . . ?
H84A C84 H84B 108.0 . . ?
N17 C85 H85A 107.9 . . ?
N17 C85 H85B 107.9 . . ?
C75 C85 N17 117.5(18) . . ?
C75 C85 H85A 107.9 . . ?
C75 C85 H85B 107.9 . . ?
H85A C85 H85B 107.2 . . ?
C35 C86 H86A 109.5 . . ?
C35 C86 H86B 109.5 . . ?
C35 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C56 C87 H87A 109.5 . . ?
C56 C87 H87B 109.5 . . ?
C56 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
H88A C88 H88B 108.5 . . ?
C104 C88 H88A 110.3 . . ?
C104 C88 H88B 110.3 . . ?
C133 C88 H88A 110.3 . . ?
C133 C88 H88B 110.3 . . ?
C133 C88 C104 107(3) . . ?
C75 C89 H89A 108.8 . . ?
C75 C89 H89B 108.8 . . ?
C75 C89 C121 114(2) . . ?
H89A C89 H89B 107.7 . . ?
C121 C89 H89A 108.8 . . ?
C121 C89 H89B 108.8 . . ?
N12 C90 H90A 108.2 . . ?
N12 C90 H90B 108.2 . . ?
N12 C90 C104 116.3(18) . . ?
H90A C90 H90B 107.4 . . ?
C104 C90 H90A 108.2 . . ?
C104 C90 H90B 108.2 . . ?
C61 C91 H91A 109.5 . . ?
C61 C91 H91B 109.5 . . ?
C61 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C55 C92 H92A 109.5 . . ?
C55 C92 H92B 109.5 . . ?
C55 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C107 C93 H93 128.8 . . ?
C107 C93 C129 102(3) . . ?
C129 C93 H93 128.8 . . ?
C83 C94 H94A 109.5 . . ?
C83 C94 H94B 109.5 . . ?
C83 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
S3 C95 H95A 109.5 . . ?
S3 C95 H95B 109.5 . . ?
S3 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
H96A C96 H96B 107.1 . . ?
C102 C96 H96A 107.7 . . ?
C102 C96 H96B 107.7 . . ?
C102 C96 C111 119(2) . . ?
C111 C96 H96A 107.7 . . ?
C111 C96 H96B 107.7 . . ?
C53 C97 H97A 109.5 . . ?
C53 C97 H97B 109.5 . . ?
C53 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C77 C98 H98A 109.5 . . ?
C77 C98 H98B 109.5 . . ?
C77 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
S2 C99 H99A 109.5 . . ?
S2 C99 H99B 109.5 . . ?
S2 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C68 C100 H10O 109.5 . . ?
C68 C100 H10P 109.5 . . ?
C68 C100 H10Q 109.5 . . ?
H10O C100 H10P 109.5 . . ?
H10O C100 H10Q 109.5 . . ?
H10P C100 H10Q 109.5 . . ?
C46 C57 H57A 109.5 . . ?
C46 C57 H57B 109.5 . . ?
C46 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C36 C101 H10M 108.4 . . ?
C36 C101 H10N 108.4 . . ?
C81 C101 C36 115.5(19) . . ?
C81 C101 H10M 108.4 . . ?
C81 C101 H10N 108.4 . . ?
H10M C101 H10N 107.5 . . ?
C40 C102 C96 105.2(19) . . ?
C40 C102 H10K 110.7 . . ?
C40 C102 H10L 110.7 . . ?
C96 C102 H10K 110.7 . . ?
C96 C102 H10L 110.7 . . ?
H10K C102 H10L 108.8 . . ?
C60 C103 H10G 110.7 . . ?
C60 C103 H10H 110.7 . . ?
C60 C103 C105 105(2) . . ?
H10G C103 H10H 108.8 . . ?
C105 C103 H10G 110.7 . . ?
C105 C103 H10H 110.7 . . ?
C88 C104 C90 110(2) . . ?
C88 C104 H10R 109.7 . . ?
C88 C104 H10S 109.7 . . ?
C90 C104 H10R 109.7 . . ?
C90 C104 H10S 109.7 . . ?
H10R C104 H10S 108.2 . . ?
C103 C105 H10I 111.7 . . ?
C103 C105 H10J 111.7 . . ?
C103 C105 C127 100(2) . . ?
H10I C105 H10J 109.4 . . ?
C127 C105 H10I 111.7 . . ?
C127 C105 H10J 111.7 . . ?
H10A C106 H10B 108.7 . . ?
C119 C106 H10A 110.5 . . ?
C119 C106 H10B 110.5 . . ?
C119 C106 C131 106(3) . . ?
C131 C106 H10A 110.5 . . ?
C131 C106 H10B 110.5 . . ?
C48 C107 H10T 109.7 . . ?
C48 C107 H10U 109.7 . . ?
C93 C107 C48 110(2) . . ?
C93 C107 H10T 109.7 . . ?
C93 C107 H10U 109.7 . . ?
H10T C107 H10U 108.2 . . ?
N17 C108 H10V 107.2 . . ?
N17 C108 H10W 107.2 . . ?
H10V C108 H10W 106.9 . . ?
C126 C108 N17 120(3) . . ?
C126 C108 H10V 107.2 . . ?
C126 C108 H10W 107.2 . . ?
C142 C109 H10E 109.1 . . ?
C142 C109 H10F 109.1 . . ?
H10E C109 H10F 107.8 . . ?
C116 C109 C142 113(2) . . ?
C116 C109 H10E 109.1 . . ?
C116 C109 H10F 109.1 . . ?
C54 C110 H11L 109.9 . . ?
C54 C110 H11M 109.9 . . ?
H11L C110 H11M 108.3 . . ?
C123 C110 C54 109(3) . . ?
C123 C110 H11L 109.9 . . ?
C123 C110 H11M 109.9 . . ?
C96 C111 H11N 109.5 . . ?
C96 C111 H11O 109.5 . . ?
C96 C111 H11P 109.5 . . ?
H11N C111 H11O 109.5 . . ?
H11N C111 H11P 109.5 . . ?
H11O C111 H11P 109.5 . . ?
H11Q C112 H11R 108.2 . . ?
C120 C112 H11Q 109.6 . . ?
C120 C112 H11R 109.6 . . ?
C134 C112 H11Q 109.6 . . ?
C134 C112 H11R 109.6 . . ?
C134 C112 C120 110(3) . . ?
S4 C113 H11U 109.5 . . ?
S4 C113 H11V 109.5 . . ?
S4 C113 H11W 109.5 . . ?
H11U C113 H11V 109.5 . . ?
H11U C113 H11W 109.5 . . ?
H11V C113 H11W 109.5 . . ?
N17 C114 H11S 108.4 . . ?
N17 C114 H11T 108.4 . . ?
N17 C114 C120 115(2) . . ?
H11S C114 H11T 107.5 . . ?
C120 C114 H11S 108.4 . . ?
C120 C114 H11T 108.4 . . ?
C126 C115 H115 150.0 . . ?
C135 C115 H115 150.0 . . ?
C135 C115 C126 60(4) . . ?
C109 C116 H11G 109.5 . . ?
C109 C116 H11H 109.5 . . ?
C109 C116 H11I 109.5 . . ?
H11G C116 H11H 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
N18 C117 H11E 110.6 . . ?
N18 C117 H11F 110.6 . . ?
N18 C117 C125 106(3) . . ?
H11E C117 H11F 108.7 . . ?
C125 C117 H11E 110.6 . . ?
C125 C117 H11F 110.6 . . ?
N10 C118 H11A 109.7 . . ?
N10 C118 H11B 109.7 . . ?
N10 C118 C119 109.8(17) . . ?
H11A C118 H11B 108.2 . . ?
C119 C118 H11A 109.7 . . ?
C119 C118 H11B 109.7 . . ?
C106 C119 C118 112(2) . . ?
C106 C119 H11C 109.2 . . ?
C106 C119 H11D 109.2 . . ?
C118 C119 H11C 109.2 . . ?
C118 C119 H11D 109.2 . . ?
H11C C119 H11D 107.9 . . ?
C112 C120 H12T 110.1 . . ?
C112 C120 H12U 110.1 . . ?
C114 C120 C112 108(2) . . ?
C114 C120 H12T 110.1 . . ?
C114 C120 H12U 110.1 . . ?
H12T C120 H12U 108.5 . . ?
C89 C121 H12V 109.5 . . ?
C89 C121 H12W 109.5 . . ?
C89 C121 H12X 109.5 . . ?
H12V C121 H12W 109.5 . . ?
H12V C121 H12X 109.5 . . ?
H12W C121 H12X 109.5 . . ?
H12C C122 H12D 109.5 . . ?
H12C C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C130 C122 H12C 109.5 . . ?
C130 C122 H12D 109.5 . . ?
C130 C122 H12E 109.5 . . ?
C110 C123 H12K 109.5 . . ?
C110 C123 H12L 109.5 . . ?
C110 C123 H12M 109.5 . . ?
H12K C123 H12L 109.5 . . ?
H12K C123 H12M 109.5 . . ?
H12L C123 H12M 109.5 . . ?
C78 C124 H12N 109.5 . . ?
C78 C124 H12O 109.5 . . ?
C78 C124 H12P 109.5 . . ?
H12N C124 H12O 109.5 . . ?
H12N C124 H12P 109.5 . . ?
H12O C124 H12P 109.5 . . ?
C117 C125 H12F 110.9 . . ?
C117 C125 H12G 110.9 . . ?
C117 C125 C130 104(3) . . ?
H12F C125 H12G 108.9 . . ?
C130 C125 H12F 110.9 . . ?
C130 C125 H12G 110.9 . . ?
C108 C126 C115 114(4) . . ?
C108 C126 H126 120.6 . . ?
C108 C126 C135 114(4) . . ?
C115 C126 H126 120.6 . . ?
C135 C126 C115 43(3) . . ?
C135 C126 H126 120.6 . . ?
C105 C127 H12H 109.5 . . ?
C105 C127 H12I 109.5 . . ?
C105 C127 H12J 109.5 . . ?
H12H C127 H12I 109.5 . . ?
H12H C127 H12J 109.5 . . ?
H12I C127 H12J 109.5 . . ?
S4 C128 H12Y 109.5 . . ?
S4 C128 H 109.5 . . ?
S4 C128 HA 109.5 . . ?
H12Y C128 H 109.5 . . ?
H12Y C128 HA 109.5 . . ?
H C128 HA 109.5 . . ?
C93 C129 H12Q 103.8 . . ?
C93 C129 H12R 108.2 . . ?
C93 C129 H12S 116.2 . . ?
H12Q C129 H12R 109.6 . . ?
H12Q C129 H12S 109.5 . . ?
H12R C129 H12S 109.5 . . ?
C122 C130 C125 104(3) . . ?
C122 C130 H13F 111.1 . . ?
C122 C130 H13G 111.1 . . ?
C125 C130 H13F 111.1 . . ?
C125 C130 H13G 111.1 . . ?
H13F C130 H13G 109.0 . . ?
C106 C131 H13C 109.5 . . ?
C106 C131 H13D 109.5 . . ?
C106 C131 H13E 109.5 . . ?
H13C C131 H13D 109.5 . . ?
H13C C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C82 C132 H13M 109.5 . . ?
C82 C132 H13N 109.5 . . ?
C82 C132 H13O 109.5 . . ?
H13M C132 H13N 109.5 . . ?
H13M C132 H13O 109.5 . . ?
H13N C132 H13O 109.5 . . ?
C88 C133 H13J 109.5 . . ?
C88 C133 H13K 109.5 . . ?
C88 C133 H13L 109.5 . . ?
H13J C133 H13K 109.5 . . ?
H13J C133 H13L 109.5 . . ?
H13K C133 H13L 109.5 . . ?
C112 C134 H13P 109.5 . . ?
C112 C134 H13Q 109.5 . . ?
C112 C134 H13R 109.5 . . ?
H13P C134 H13Q 109.5 . . ?
H13P C134 H13R 109.5 . . ?
H13Q C134 H13R 109.5 . . ?
C115 C135 C126 77(4) . . ?
C115 C135 H135 141.4 . . ?
C126 C135 H135 141.4 . . ?
S5 O58 C136 58.5(12) . . ?
O58 S5 C136 70.4(14) . . ?
O58 S5 C137 79.4(16) . . ?
C136 S5 C137 108.0(17) . . ?
O58 C136 H13S 118.6 . . ?
O58 C136 H13T 118.6 . . ?
S5 C136 O58 51.1(10) . . ?
S5 C136 H13S 118.6 . . ?
S5 C136 H13T 118.6 . . ?
H13S C136 H13T 115.9 . . ?
S5 C137 H13U 109.5 . . ?
S5 C137 H13V 109.5 . . ?
S5 C137 H13W 109.5 . . ?
H13U C137 H13V 109.5 . . ?
H13U C137 H13W 109.5 . . ?
H13V C137 H13W 109.5 . . ?
N3 C13 H13H 107.9 . . ?
N3 C13 H13I 107.9 . . ?
C24 C13 N3 117.6(14) . . ?
C24 C13 H13H 107.9 . . ?
C24 C13 H13I 107.9 . . ?
H13H C13 H13I 107.2 . . ?
N17 C72 H72A 108.1 . . ?
N17 C72 H72B 108.1 . . ?
C66 C72 N17 116.9(18) . . ?
C66 C72 H72A 108.1 . . ?
C66 C72 H72B 108.1 . . ?
H72A C72 H72B 107.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O41 0.88 2.15 2.943(19) 149.2 . yes
N6 H6 O54 0.88 2.03 2.87(2) 158.8 . yes
N8 H8 O56 0.88 1.95 2.82(2) 168.6 . yes
N16 H16 O50 0.88 2.21 2.99(2) 147.5 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O6 C9 C139 -124.5(11) . . . . ?
Mo1 O16 C6 C17 -121.9(12) . . . . ?
Mo2 O15 C21 C4 -121.8(12) . . . . ?
Mo2 O21 C10 C1 -125.1(10) . . . . ?
Mo3 O2 C3 C1 -124.1(10) . . . . ?
Mo3 O13 C22 C4 -122.6(12) . . . . ?
Mo4 O13 C22 C4 125.7(12) . . . . ?
Mo4 O21 C10 C1 121.4(10) . . . . ?
Mo5 O5 C2 C1 -127.9(10) . . . . ?
Mo5 O7 C12 C4 -122.3(12) . . . . ?
Mo6 O6 C9 C139 121.6(11) . . . . ?
Mo6 O10 C7 C17 124.4(13) . . . . ?
Mo7 O2 C3 C1 117.3(10) . . . . ?
Mo7 O7 C12 C4 125.0(12) . . . . ?
Mo8 O5 C2 C1 122.2(11) . . . . ?
Mo8 O15 C21 C4 119.9(12) . . . . ?
Mo9 O16 C6 C17 126.7(12) . . . . ?
Mo9 O24 C138 C139 119.5(14) . . . . ?
Mo10 O11 C140 C17 -121.1(14) . . . . ?
Mo10 O24 C138 C139 -123.1(13) . . . . ?
Mo11 O11 C140 C17 123.5(13) . . . . ?
Mo11 O17 C5 C139 123.3(11) . . . . ?
Mo12 O10 C7 C17 -120.2(13) . . . . ?
Mo12 O17 C5 C139 -125.5(12) . . . . ?
Mn1 O2 C3 C1 -1.7(13) . . . . ?
Mn1 O5 C2 C1 -7.1(16) . . . . ?
Mn1 O7 C12 C4 -0.3(16) . . . . ?
Mn1 O13 C22 C4 2.4(17) . . . . ?
Mn1 O15 C21 C4 -1.5(17) . . . . ?
Mn1 O21 C10 C1 -1.6(14) . . . . ?
Mn2 O6 C9 C139 -2.2(15) . . . . ?
Mn2 O10 C7 C17 0.2(17) . . . . ?
Mn2 O11 C140 C17 4.8(19) . . . . ?
Mn2 O16 C6 C17 3.4(17) . . . . ?
Mn2 O17 C5 C139 -3.8(16) . . . . ?
Mn2 O24 C138 C139 -3.2(19) . . . . ?
O2 Mo3 O34 Mo4 98.3(7) . . . . ?
O6 C9 C139 N8 -172.8(12) . . . . ?
O6 C9 C139 C5 -61.3(16) . . . . ?
O6 C9 C139 C138 65.4(17) . . . . ?
O10 Mo12 O3 Mo6 21.4(6) . . . . ?
O10 C7 C17 N1 179.5(13) . . . . ?
O10 C7 C17 C6 -62.2(18) . . . . ?
O10 C7 C17 C140 64.5(18) . . . . ?
O11 Mo11 O33 Mo10 -20.3(6) . . . . ?
O11 C140 C17 N1 174.0(14) . . . . ?
O11 C140 C17 C6 59.5(18) . . . . ?
O11 C140 C17 C7 -68(2) . . . . ?
O12 Mo3 O34 Mo4 64.5(10) . . . . ?
O13 Mo3 O34 Mo4 23.6(6) . . . . ?
O16 C6 C17 N1 -178.8(13) . . . . ?
O16 C6 C17 C7 61.7(18) . . . . ?
O16 C6 C17 C140 -66.2(16) . . . . ?
O17 Mo11 O33 Mo10 -92.9(6) . . . . ?
O17 Mo12 O3 Mo6 94.8(6) . . . . ?
O17 C5 C139 N8 -175.7(12) . . . . ?
O17 C5 C139 C9 66.8(16) . . . . ?
O17 C5 C139 C138 -60.9(18) . . . . ?
O20 Mo11 O33 Mo10 -57.0(11) . . . . ?
O20 Mo12 O3 Mo6 62.4(11) . . . . ?
O29 Mo3 O34 Mo4 -166.3(7) . . . . ?
O38 Mo11 O33 Mo10 178.0(7) . . . . ?
O42 Mo12 O3 Mo6 -67.0(7) . . . . ?
O47 Mo3 O34 Mo4 -59.6(8) . . . . ?
C1 N5 C8 O27 -4(3) . . . . ?
C1 N5 C8 N2 177.0(14) . . . . ?
N2 C32 C49 C56 -176.7(15) . . . . ?
O49 C47 N18 C117 9(4) . . . . ?
O52 Mo12 O3 Mo6 -175.5(7) . . . . ?
O53 Mo11 O33 Mo10 68.1(8) . . . . ?
N3 C18 C26 C64 177.4(16) . . . . ?
N3 C25 C142 C109 173(2) . . . . ?
N3 C29 C33 C46 174.0(19) . . . . ?
N4 C11 C19 C51 -176.7(15) . . . . ?
N4 C60 C103 C105 -167.9(18) . . . . ?
N5 C1 C2 O5 -177.4(11) . . . . ?
N5 C1 C3 O2 179.3(11) . . . . ?
N5 C1 C10 O21 -175.5(11) . . . . ?
C2 C1 N5 C8 56.6(19) . . . . ?
C2 C1 C3 O2 -61.3(15) . . . . ?
C2 C1 C10 O21 62.3(16) . . . . ?
N6 C4 C12 O7 177.1(13) . . . . ?
N6 C4 C21 O15 -179.9(13) . . . . ?
N6 C4 C22 O13 -177.3(13) . . . . ?
N6 C47 N18 C117 -171(2) . . . . ?
N7 C28 C54 C110 -167.3(19) . . . . ?
N7 C38 C58 C78 174.9(18) . . . . ?
N7 C40 C102 C96 170.4(19) . . . . ?
C3 C1 N5 C8 176.5(14) . . . . ?
C3 C1 C2 O5 68.3(15) . . . . ?
C3 C1 C10 O21 -64.0(15) . . . . ?
N8 C139 C138 O24 174.3(14) . . . . ?
C4 N6 C47 O49 -8(3) . . . . ?
C4 N6 C47 N18 172.8(17) . . . . ?
N9 C14 C23 C53 -167.6(16) . . . . ?
N9 C30 C69 C55 178.1(17) . . . . ?
N9 C31 C36 C101 -179.6(17) . . . . ?
N9 C43 C63 C52 -160.4(17) . . . . ?
C5 C139 C138 O24 64.5(19) . . . . ?
C8 N2 C32 C49 92.7(19) . . . . ?
C9 C139 C138 O24 -63(2) . . . . ?
N10 C118 C119 C106 178(2) . . . . ?
C11 N4 C141 C15 179.7(14) . . . . ?
C11 N4 C42 C27 -60(2) . . . . ?
C11 N4 C60 C103 76(2) . . . . ?
C11 C19 C51 C79 178.8(17) . . . . ?
C10 C1 N5 C8 -66.2(18) . . . . ?
C10 C1 C2 O5 -57.7(16) . . . . ?
C10 C1 C3 O2 65.2(14) . . . . ?
C139 N8 C34 O55 6(3) . . . . ?
C139 N8 C34 N10 -175.8(15) . . . . ?
N12 C37 C44 C68 167.1(16) . . . . ?
N12 C48 C107 C93 178(2) . . . . ?
N12 C90 C104 C88 177(2) . . . . ?
C14 N9 C30 C69 -59(2) . . . . ?
C14 N9 C31 C36 -178.5(17) . . . . ?
C14 N9 C43 C63 68(2) . . . . ?
C14 C23 C53 C97 77(2) . . . . ?
C12 C4 C21 O15 -61.8(18) . . . . ?
C12 C4 C22 O13 61.5(18) . . . . ?
C141 N4 C11 C19 -168.1(15) . . . . ?
C141 N4 C42 C27 56(2) . . . . ?
C141 N4 C60 C103 -44(2) . . . . ?
C141 C15 C61 C91 -178.8(17) . . . . ?
N16 C45 C65 C83 174.0(18) . . . . ?
C16 N1 C17 C6 -56(2) . . . . ?
C16 N1 C17 C7 66(2) . . . . ?
C16 N1 C17 C140 -173.5(14) . . . . ?
C16 N16 C45 C65 -86(2) . . . . ?
C17 N1 C16 O44 6(2) . . . . ?
C17 N1 C16 N16 -176.3(15) . . . . ?
C18 N3 C25 C142 -61(2) . . . . ?
C18 N3 C29 C33 179.4(18) . . . . ?
C18 N3 C13 C24 55(2) . . . . ?
C18 C26 C64 C59 -179.1(17) . . . . ?
C21 C4 C12 O7 63.2(17) . . . . ?
C21 C4 C22 O13 -65.9(16) . . . . ?
C22 C4 C12 O7 -62.3(18) . . . . ?
C22 C4 C21 O15 64.8(17) . . . . ?
C25 N3 C18 C26 -59(2) . . . . ?
C25 N3 C29 C33 60(2) . . . . ?
C25 N3 C13 C24 175.0(15) . . . . ?
C25 C142 C109 C116 -74(3) . . . . ?
C28 N7 C38 C58 57(2) . . . . ?
C28 N7 C40 C102 -177(2) . . . . ?
C28 N7 C41 C20 -63(2) . . . . ?
C28 C54 C110 C123 179(3) . . . . ?
C29 N3 C18 C26 -177.3(17) . . . . ?
C29 N3 C25 C142 56(2) . . . . ?
C29 N3 C13 C24 -64.6(19) . . . . ?
C29 C33 C46 C57 -73(3) . . . . ?
C30 N9 C14 C23 -49(2) . . . . ?
C30 N9 C31 C36 58(2) . . . . ?
C30 N9 C43 C63 -171.2(18) . . . . ?
C31 N9 C14 C23 -171.9(16) . . . . ?
C31 N9 C30 C69 61(2) . . . . ?
C31 N9 C43 C63 -50(2) . . . . ?
C31 C36 C101 C81 -180(2) . . . . ?
C32 N2 C8 O27 6(3) . . . . ?
C32 N2 C8 N5 -174.6(15) . . . . ?
C32 C49 C56 C87 178.4(19) . . . . ?
C34 N8 C139 C5 -161.0(15) . . . . ?
C34 N8 C139 C9 -42(2) . . . . ?
C34 N8 C139 C138 82(2) . . . . ?
C34 N10 C118 C119 -88(2) . . . . ?
C35 C20 C41 N7 166.7(16) . . . . ?
C37 N12 C48 C107 -62(3) . . . . ?
C37 N12 C73 C67 62(2) . . . . ?
C37 N12 C90 C104 178.1(19) . . . . ?
C37 C44 C68 C100 -179(2) . . . . ?
C38 N7 C28 C54 65(2) . . . . ?
C38 N7 C40 C102 -54(3) . . . . ?
C38 N7 C41 C20 174.4(16) . . . . ?
C38 C58 C78 C124 -178(2) . . . . ?
C39 C24 C13 N3 170.3(15) . . . . ?
C40 N7 C28 C54 -174.4(18) . . . . ?
C40 N7 C38 C58 -61(2) . . . . ?
C40 N7 C41 C20 54(2) . . . . ?
C41 N7 C28 C54 -53(2) . . . . ?
C41 N7 C38 C58 178.9(18) . . . . ?
C41 N7 C40 C102 63(2) . . . . ?
C41 C20 C35 C86 178.4(17) . . . . ?
C42 N4 C11 C19 -50(2) . . . . ?
C42 N4 C141 C15 61.2(18) . . . . ?
C42 N4 C60 C103 -163.6(19) . . . . ?
C42 C27 C77 C98 176(2) . . . . ?
C43 N9 C14 C23 67(2) . . . . ?
C43 N9 C30 C69 -178.5(16) . . . . ?
C43 N9 C31 C36 -59(2) . . . . ?
C45 N16 C16 O44 -9(3) . . . . ?
C45 N16 C16 N1 173.1(15) . . . . ?
C45 C65 C83 C94 178.5(19) . . . . ?
C47 N6 C4 C12 73(2) . . . . ?
C47 N6 C4 C21 -165.7(16) . . . . ?
C47 N6 C4 C22 -49(2) . . . . ?
C47 N18 C117 C125 178(2) . . . . ?
C48 N12 C37 C44 -61(2) . . . . ?
C48 N12 C73 C67 177.2(18) . . . . ?
C48 N12 C90 C104 59(3) . . . . ?
N17 C108 C126 C115 -166(3) . . . . ?
N17 C108 C126 C135 147(4) . . . . ?
N17 C114 C120 C112 -180(3) . . . . ?
C60 N4 C11 C19 69(2) . . . . ?
C60 N4 C141 C15 -57.5(19) . . . . ?
C60 N4 C42 C27 178.4(17) . . . . ?
C60 C103 C105 C127 -161(2) . . . . ?
C61 C15 C141 N4 -178.0(16) . . . . ?
N18 C117 C125 C130 -174(3) . . . . ?
C71 C52 C63 C43 71(3) . . . . ?
C73 N12 C37 C44 52(2) . . . . ?
C73 N12 C48 C107 -177(2) . . . . ?
C73 N12 C90 C104 -60(3) . . . . ?
C73 C67 C84 C80 178(2) . . . . ?
C77 C27 C42 N4 166.4(19) . . . . ?
C82 C66 C72 N17 -166(2) . . . . ?
C84 C67 C73 N12 176.5(18) . . . . ?
C85 N17 C108 C126 -61(4) . . . . ?
C85 N17 C114 C120 172(3) . . . . ?
C85 N17 C72 C66 61(3) . . . . ?
C85 C75 C89 C121 175(2) . . . . ?
C89 C75 C85 N17 177(2) . . . . ?
C90 N12 C37 C44 177.6(18) . . . . ?
C90 N12 C48 C107 57(3) . . . . ?
C90 N12 C73 C67 -59(2) . . . . ?
C92 C55 C69 C30 178(2) . . . . ?
C108 N17 C85 C75 -63(3) . . . . ?
C108 N17 C114 C120 50(4) . . . . ?
C108 N17 C72 C66 -176(2) . . . . ?
C108 C126 C135 C115 100(5) . . . . ?
C111 C96 C102 C40 -66(3) . . . . ?
C114 N17 C85 C75 175(2) . . . . ?
C114 N17 C108 C126 57(4) . . . . ?
C114 N17 C72 C66 -53(3) . . . . ?
C117 C125 C130 C122 177(3) . . . . ?
C118 N10 C34 O55 -3(3) . . . . ?
C118 N10 C34 N8 178.3(17) . . . . ?
C129 C93 C107 C48 -88(3) . . . . ?
C131 C106 C119 C118 173(3) . . . . ?
C133 C88 C104 C90 -85(3) . . . . ?
C134 C112 C120 C114 179(3) . . . . ?
C135 C115 C126 C108 -101(5) . . . . ?
C136 O58 S5 C137 113.6(17) . . . . ?
C137 S5 C136 O58 -71.3(17) . . . . ?
C13 N3 C18 C26 60(2) . . . . ?
C13 N3 C25 C142 177.6(17) . . . . ?
C13 N3 C29 C33 -58(2) . . . . ?
C13 C24 C39 C74 -178.7(16) . . . . ?
C72 N17 C85 C75 57(3) . . . . ?
C72 N17 C108 C126 178(3) . . . . ?
C72 N17 C114 C120 -70(3) . . . . ?
C72 C66 C82 C132 -173(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
