# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_1-10MeCN
_database_code_depnum_ccdc_archive 'CCDC 1497513'
_audit_update_record             
;
2016-08-03 deposited with the CCDC.
2016-10-14 downloaded from the CCDC.
;
_audit_creation_date             2015-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C32 H32 Cl1.5 K1.5 Mo4 N8 O8 S8), 0.5(O)'
_chemical_formula_sum            'C64 H64 Cl3 K3 Mo8 N16 O16.50 S16'
_chemical_formula_weight         2825.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.397(7)
_cell_length_b                   17.295(6)
_cell_length_c                   24.416(13)
_cell_angle_alpha                88.31(3)
_cell_angle_beta                 79.279(18)
_cell_angle_gamma                63.20(2)
_cell_volume                     6061(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6871
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      23.619
_cell_measurement_theta_min      2.218
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_max  0.4288
_exptl_absorpt_correction_T_min  0.3516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0922 before and 0.0466 after correction.
The Ratio of minimum to maximum transmission is 0.8200.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2784
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_unetI/netI     0.1344
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            57281
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.450
_diffrn_reflns_theta_min         1.322
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.5\ ω and 0.5\ φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11517
_reflns_number_total             22344
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_data_collection       'APEX2 Ver. 2014.1-1 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.519
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1151
_refine_ls_number_reflns         22344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      0.931
_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)+(0.0876P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1770
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Others
 Fixed Sof: Cl1(0.5) Cl1A(0.5) O1S(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B), C11(H11A,
 H11B), C14(H14A,H14B), C15(H15A,H15B), C18(H18A,H18B), C19(H19A,H19B),
 C22(H22A,H22B), C23(H23A,H23B), C26(H26A,H26B), C27(H27A,H27B), C30(H30A,H30B),
  C31(H31A,H31B), C2A(H2AA,H2AB), C3A(H3AA,H3AB), C6A(H6AA,H6AB), C7A(H7AA,
 H7AB), C10A(H10C,H10D), C11A(H11C,H11D), C14A(H14C,H14D), C15A(H15C,H15D),
 C18A(H18C,H18D), C19A(H19C,H19D), C22A(H22C,H22D), C23A(H23C,H23D), C26A(H26C,
 H26D), C27A(H27C,H27D), C30A(H30C,H30D), C31A(H31C,H31D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.31893(6) 0.38995(5) -0.07720(3) 0.0437(2) Uani 1 1 d . . . . .
Mo2 Mo 0.25686(6) 0.52706(5) -0.06033(3) 0.0350(2) Uani 1 1 d . . . . .
Mo3 Mo 0.09930(6) 1.00181(5) 0.14044(3) 0.0337(2) Uani 1 1 d . . . . .
Mo4 Mo 0.15117(7) 1.00427(5) 0.21449(3) 0.0412(2) Uani 1 1 d . . . . .
K1 K 0.14132(16) 0.77873(12) -0.02752(8) 0.0430(5) Uani 1 1 d . . . . .
K2 K 0.0000 1.0000 0.0000 0.0398(7) Uani 1 2 d S T P . .
Cl1 Cl 0.3812(7) 0.2133(6) -0.0922(4) 0.061(3) Uani 0.5 1 d . . . A 1
Cl2 Cl 0.1986(2) 1.0100(2) 0.31220(10) 0.0689(9) Uani 1 1 d . . . . .
S1 S 0.4471(2) 0.38294(18) -0.15358(11) 0.0564(7) Uani 1 1 d . . . . .
S2 S 0.2260(2) 0.39836(17) -0.15037(10) 0.0513(7) Uani 1 1 d . . . . .
S3 S 0.20602(19) 0.36551(15) -0.00456(10) 0.0458(6) Uani 1 1 d . . . . .
S4 S 0.42347(19) 0.35633(16) -0.00805(11) 0.0489(7) Uani 1 1 d . . . . .
S5 S 0.2014(2) 1.11765(16) 0.18354(10) 0.0463(7) Uani 1 1 d . . . . .
S6 S 0.3140(2) 0.89494(17) 0.17726(12) 0.0554(7) Uani 1 1 d . . . . .
S7 S 0.1225(2) 0.88233(16) 0.25505(10) 0.0506(7) Uani 1 1 d . . . . .
S8 S -0.0017(2) 1.11361(15) 0.26758(9) 0.0449(6) Uani 1 1 d . . . . .
O1 O 0.3125(5) 0.6919(4) -0.1002(3) 0.0510(17) Uani 1 1 d . . . . .
O2 O 0.1122(4) 0.7110(4) -0.1164(2) 0.0418(16) Uani 1 1 d . . . . .
O3 O 0.0613(4) 0.6825(4) 0.0211(2) 0.0404(15) Uani 1 1 d . . . . .
O4 O 0.2582(5) 0.6708(4) 0.0350(3) 0.0493(18) Uani 1 1 d . . . . .
O5 O 0.0499(5) 1.1211(4) 0.0280(2) 0.0432(16) Uani 1 1 d . . . . .
O6 O 0.1897(5) 0.9061(4) 0.0077(3) 0.0507(18) Uani 1 1 d . . . . .
O7 O 0.0353(5) 0.8727(4) 0.0751(2) 0.0478(17) Uani 1 1 d . . . . .
O8 O -0.1120(5) 1.0846(4) 0.1005(2) 0.0444(16) Uani 1 1 d . . . . .
N1 N 0.3593(5) 0.5476(5) -0.1205(3) 0.0399(19) Uani 1 1 d . . . . .
N2 N 0.1698(6) 0.5634(5) -0.1225(3) 0.0409(19) Uani 1 1 d . . . . .
N3 N 0.1430(5) 0.5344(4) 0.0033(3) 0.0297(17) Uani 1 1 d . . . . .
N4 N 0.3294(5) 0.5276(5) 0.0050(3) 0.0374(18) Uani 1 1 d . . . . .
N5 N 0.1205(5) 1.1077(4) 0.1029(3) 0.0337(17) Uani 1 1 d . . . . .
N6 N 0.2316(6) 0.9118(4) 0.0918(3) 0.0391(19) Uani 1 1 d . . . . .
N7 N 0.0719(5) 0.8924(4) 0.1580(3) 0.0295(16) Uani 1 1 d . . . . .
N8 N -0.0447(5) 1.0876(4) 0.1729(3) 0.0349(18) Uani 1 1 d . . . . .
C1 C 0.4253(8) 0.4882(8) -0.1552(4) 0.058(3) Uani 1 1 d . . . . .
C2 C 0.4853(9) 0.5211(8) -0.1960(5) 0.074(4) Uani 1 1 d . . . . .
H2A H 0.5505 0.4943 -0.1904 0.088 Uiso 1 1 calc R . . . .
H2B H 0.4847 0.5097 -0.2354 0.088 Uiso 1 1 calc R . . . .
C3 C 0.4372(8) 0.6149(8) -0.1799(5) 0.063(3) Uani 1 1 d . . . . .
H3A H 0.4091 0.6487 -0.2107 0.075 Uiso 1 1 calc R . . . .
H3B H 0.4810 0.6347 -0.1701 0.075 Uiso 1 1 calc R . . . .
C4 C 0.3616(7) 0.6253(6) -0.1291(4) 0.044(2) Uani 1 1 d . . . . .
C5 C 0.1664(7) 0.5040(6) -0.1555(3) 0.040(2) Uani 1 1 d . . . . .
C6 C 0.1041(8) 0.5472(7) -0.1971(4) 0.055(3) Uani 1 1 d . . . . .
H6A H 0.1388 0.5272 -0.2358 0.066 Uiso 1 1 calc R . . . .
H6B H 0.0501 0.5345 -0.1907 0.066 Uiso 1 1 calc R . . . .
C7 C 0.0733(7) 0.6417(7) -0.1867(4) 0.053(3) Uani 1 1 d . . . . .
H7A H 0.0046 0.6739 -0.1766 0.064 Uiso 1 1 calc R . . . .
H7B H 0.0950 0.6660 -0.2203 0.064 Uiso 1 1 calc R . . . .
C8 C 0.1179(6) 0.6476(6) -0.1380(3) 0.036(2) Uani 1 1 d . . . . .
C9 C 0.1312(7) 0.4677(6) 0.0235(4) 0.038(2) Uani 1 1 d . . . . .
C10 C 0.0531(7) 0.4897(6) 0.0704(4) 0.046(3) Uani 1 1 d . . . . .
H10A H 0.0753 0.4660 0.1051 0.055 Uiso 1 1 calc R . . . .
H10B H 0.0103 0.4671 0.0626 0.055 Uiso 1 1 calc R . . . .
C11 C 0.0057(7) 0.5884(6) 0.0748(4) 0.041(2) Uani 1 1 d . . . . .
H11A H -0.0573 0.6121 0.0658 0.050 Uiso 1 1 calc R . . . .
H11B H 0.0006 0.6109 0.1128 0.050 Uiso 1 1 calc R . . . .
C12 C 0.0695(6) 0.6107(6) 0.0322(3) 0.033(2) Uani 1 1 d . . . . .
C13 C 0.3948(7) 0.4528(6) 0.0205(4) 0.043(2) Uani 1 1 d . . . . .
C14 C 0.4389(8) 0.4683(7) 0.0653(4) 0.053(3) Uani 1 1 d . . . . .
H14A H 0.5054 0.4524 0.0512 0.064 Uiso 1 1 calc R . . . .
H14B H 0.4332 0.4353 0.0984 0.064 Uiso 1 1 calc R . . . .
C15 C 0.3812(7) 0.5662(6) 0.0789(4) 0.051(3) Uani 1 1 d . . . . .
H15A H 0.3465 0.5784 0.1179 0.061 Uiso 1 1 calc R . . . .
H15B H 0.4221 0.5951 0.0738 0.061 Uiso 1 1 calc R . . . .
C16 C 0.3149(7) 0.5980(7) 0.0387(3) 0.039(2) Uani 1 1 d . . . . .
C17 C 0.1622(6) 1.1454(5) 0.1236(3) 0.034(2) Uani 1 1 d . . . . .
C18 C 0.1743(7) 1.2117(6) 0.0861(4) 0.043(2) Uani 1 1 d . . . . .
H18A H 0.2409 1.1934 0.0702 0.052 Uiso 1 1 calc R . . . .
H18B H 0.1474 1.2691 0.1065 0.052 Uiso 1 1 calc R . . . .
C19 C 0.1216(9) 1.2144(7) 0.0411(4) 0.058(3) Uani 1 1 d . . . . .
H19A H 0.0672 1.2719 0.0420 0.070 Uiso 1 1 calc R . . . .
H19B H 0.1622 1.2018 0.0037 0.070 Uiso 1 1 calc R . . . .
C20 C 0.0915(6) 1.1463(5) 0.0543(3) 0.033(2) Uani 1 1 d . . . . .
C21 C 0.3087(8) 0.8727(6) 0.1126(4) 0.051(3) Uani 1 1 d . . . . .
C22 C 0.3902(8) 0.8061(7) 0.0713(5) 0.069(3) Uani 1 1 d . . . . .
H22A H 0.4440 0.8191 0.0652 0.083 Uiso 1 1 calc R . . . .
H22B H 0.4097 0.7468 0.0843 0.083 Uiso 1 1 calc R . . . .
C23 C 0.3510(8) 0.8158(7) 0.0186(5) 0.063(3) Uani 1 1 d . . . . .
H23A H 0.3570 0.7597 0.0051 0.076 Uiso 1 1 calc R . . . .
H23B H 0.3834 0.8377 -0.0114 0.076 Uiso 1 1 calc R . . . .
C24 C 0.2488(7) 0.8816(6) 0.0364(4) 0.047(3) Uani 1 1 d . . . . .
C25 C 0.0856(8) 0.8505(6) 0.2038(3) 0.048(3) Uani 1 1 d . . . . .
C26 C 0.0680(8) 0.7722(6) 0.2042(4) 0.056(3) Uani 1 1 d . . . . .
H26A H 0.0122 0.7810 0.2324 0.067 Uiso 1 1 calc R . . . .
H26B H 0.1223 0.7195 0.2120 0.067 Uiso 1 1 calc R . . . .
C27 C 0.0530(8) 0.7661(6) 0.1457(4) 0.050(3) Uani 1 1 d . . . . .
H27A H -0.0066 0.7642 0.1463 0.060 Uiso 1 1 calc R . . . .
H27B H 0.1044 0.7136 0.1244 0.060 Uiso 1 1 calc R . . . .
C28 C 0.0512(8) 0.8474(6) 0.1203(4) 0.047(3) Uani 1 1 d . . . . .
C29 C -0.0754(7) 1.1291(5) 0.2255(4) 0.042(2) Uani 1 1 d . . . . .
C30 C -0.1774(7) 1.1844(6) 0.2373(4) 0.052(3) Uani 1 1 d . . . . .
H30A H -0.1929 1.2467 0.2387 0.062 Uiso 1 1 calc R . . . .
H30B H -0.2067 1.1711 0.2731 0.062 Uiso 1 1 calc R . . . .
C31 C -0.2088(8) 1.1607(7) 0.1885(4) 0.059(3) Uani 1 1 d . . . . .
H31A H -0.2429 1.1264 0.2005 0.071 Uiso 1 1 calc R . . . .
H31B H -0.2496 1.2134 0.1715 0.071 Uiso 1 1 calc R . . . .
C32 C -0.1195(7) 1.1077(6) 0.1480(4) 0.040(2) Uani 1 1 d . . . . .
Mo1A Mo 0.32416(8) -0.12088(6) 0.48985(4) 0.0663(3) Uani 1 1 d . . . . .
Mo2A Mo 0.24893(7) 0.01771(5) 0.49185(3) 0.0461(2) Uani 1 1 d . . . . .
Mo3A Mo 0.12471(6) 0.48105(5) 0.33495(3) 0.0346(2) Uani 1 1 d . . . . .
Mo4A Mo 0.19028(7) 0.46918(5) 0.24856(3) 0.0430(2) Uani 1 1 d . . . . .
K1A K 0.11127(18) 0.27376(13) 0.49724(8) 0.0501(6) Uani 1 1 d . . . . .
K2A K 0.0000 0.5000 0.5000 0.0467(8) Uani 1 2 d S T P . .
Cl1A Cl 0.4216(5) -0.2957(3) 0.4872(3) 0.094(2) Uani 0.5 1 d . . . B 1
Cl2A Cl 0.2535(3) 0.4612(2) 0.13848(11) 0.0784(10) Uani 1 1 d . . . . .
S1A S 0.2496(3) -0.1321(2) 0.58773(14) 0.0785(10) Uani 1 1 d . . . . .
S2A S 0.4496(2) -0.1232(2) 0.53515(13) 0.0757(10) Uani 1 1 d . . . . .
S3A S 0.4141(2) -0.13601(19) 0.39324(13) 0.0750(10) Uani 1 1 d . . . . .
S4A S 0.2117(3) -0.14832(19) 0.44895(13) 0.0740(10) Uani 1 1 d . . . . .
S5A S 0.0465(2) 0.57702(16) 0.21912(9) 0.0462(7) Uani 1 1 d . . . . .
S6A S 0.1558(2) 0.34963(16) 0.22316(9) 0.0473(7) Uani 1 1 d . . . . .
S7A S 0.3480(2) 0.35758(18) 0.26100(11) 0.0561(7) Uani 1 1 d . . . . .
S8A S 0.2419(2) 0.58270(17) 0.25958(10) 0.0492(7) Uani 1 1 d . . . . .
O1A O 0.0959(5) 0.1855(4) 0.5866(3) 0.0550(19) Uani 1 1 d . . . . .
O2A O 0.2790(6) 0.1930(5) 0.5305(3) 0.060(2) Uani 1 1 d . . . . .
O3A O 0.2305(6) 0.1808(4) 0.4026(3) 0.058(2) Uani 1 1 d . . . . .
O4A O 0.0416(5) 0.1686(4) 0.4653(3) 0.0532(18) Uani 1 1 d . . . . .
O5A O -0.0926(5) 0.6024(4) 0.4186(2) 0.0528(18) Uani 1 1 d . . . . .
O6A O 0.0127(5) 0.3851(4) 0.4212(2) 0.0442(17) Uani 1 1 d . . . . .
O7A O 0.1830(5) 0.3904(4) 0.4562(3) 0.0462(17) Uani 1 1 d . . . . .
O8A O 0.0739(5) 0.6088(4) 0.4530(3) 0.0460(17) Uani 1 1 d . . . . .
N1A N 0.1719(6) 0.0367(5) 0.5773(3) 0.046(2) Uani 1 1 d . . . . .
N2A N 0.3437(6) 0.0444(5) 0.5296(3) 0.050(2) Uani 1 1 d . . . . .
N3A N 0.3115(6) 0.0329(5) 0.4078(3) 0.045(2) Uani 1 1 d . . . . .
N4A N 0.1358(6) 0.0224(5) 0.4597(3) 0.046(2) Uani 1 1 d . . . . .
N5A N -0.0127(6) 0.5777(4) 0.3274(3) 0.0355(18) Uani 1 1 d . . . . .
N6A N 0.0823(5) 0.3811(4) 0.3304(2) 0.0317(17) Uani 1 1 d . . . . .
N7A N 0.2483(6) 0.3887(4) 0.3619(3) 0.0348(18) Uani 1 1 d . . . . .
N8A N 0.1509(6) 0.5845(4) 0.3597(3) 0.045(2) Uani 1 1 d . . . . .
C1A C 0.1836(8) -0.0286(7) 0.6115(4) 0.062(3) Uani 1 1 d . . . . .
C2A C 0.1339(10) 0.0055(8) 0.6681(4) 0.078(4) Uani 1 1 d . . . . .
H2AA H 0.1768 -0.0174 0.6948 0.093 Uiso 1 1 calc R . . . .
H2AB H 0.0832 -0.0114 0.6792 0.093 Uiso 1 1 calc R . . . .
C3A C 0.0954(9) 0.1007(7) 0.6679(4) 0.062(3) Uani 1 1 d . . . . .
H3AA H 0.1244 0.1227 0.6915 0.075 Uiso 1 1 calc R . . . .
H3AB H 0.0271 0.1294 0.6813 0.075 Uiso 1 1 calc R . . . .
C4A C 0.1199(7) 0.1153(7) 0.6080(4) 0.046(2) Uani 1 1 d . . . . .
C5A C 0.4152(8) -0.0191(7) 0.5484(4) 0.062(3) Uani 1 1 d . . . . .
C6A C 0.4563(9) 0.0192(8) 0.5836(5) 0.079(4) Uani 1 1 d . . . . .
H6AA H 0.5208 0.0063 0.5658 0.095 Uiso 1 1 calc R . . . .
H6AB H 0.4562 -0.0033 0.6214 0.095 Uiso 1 1 calc R . . . .
C7A C 0.3900(9) 0.1181(8) 0.5862(5) 0.079(4) Uani 1 1 d . . . . .
H7AA H 0.3519 0.1390 0.6242 0.095 Uiso 1 1 calc R . . . .
H7AB H 0.4256 0.1515 0.5757 0.095 Uiso 1 1 calc R . . . .
C8A C 0.3312(8) 0.1263(8) 0.5456(4) 0.054(3) Uani 1 1 d . . . . .
C9A C 0.3754(8) -0.0343(7) 0.3724(4) 0.061(3) Uani 1 1 d . . . . .
C10A C 0.4060(9) -0.0080(8) 0.3191(4) 0.077(4) Uani 1 1 d . . . . .
H10C H 0.3955 -0.0356 0.2880 0.092 Uiso 1 1 calc R . . . .
H10D H 0.4728 -0.0224 0.3133 0.092 Uiso 1 1 calc R . . . .
C11A C 0.3438(8) 0.0916(8) 0.3243(4) 0.069(3) Uani 1 1 d . . . . .
H11C H 0.3824 0.1227 0.3185 0.082 Uiso 1 1 calc R . . . .
H11D H 0.3028 0.1091 0.2964 0.082 Uiso 1 1 calc R . . . .
C12A C 0.2886(7) 0.1105(7) 0.3810(4) 0.047(3) Uani 1 1 d . . . . .
C13A C 0.1295(7) -0.0478(7) 0.4423(4) 0.049(3) Uani 1 1 d . . . . .
C14A C 0.0476(8) -0.0271(7) 0.4181(4) 0.060(3) Uani 1 1 d . . . . .
H14C H 0.0085 -0.0525 0.4389 0.072 Uiso 1 1 calc R . . . .
H14D H 0.0657 -0.0486 0.3784 0.072 Uiso 1 1 calc R . . . .
C15A C -0.0049(9) 0.0748(8) 0.4241(4) 0.069(4) Uani 1 1 d . . . . .
H15C H -0.0112 0.0996 0.3871 0.083 Uiso 1 1 calc R . . . .
H15D H -0.0676 0.0958 0.4480 0.083 Uiso 1 1 calc R . . . .
C16A C 0.0570(7) 0.0976(6) 0.4510(4) 0.043(2) Uani 1 1 d . . . . .
C17A C -0.0344(7) 0.6087(5) 0.2790(4) 0.037(2) Uani 1 1 d . . . . .
C18A C -0.1314(8) 0.6731(7) 0.2837(4) 0.055(3) Uani 1 1 d . . . . .
H18C H -0.1650 0.6521 0.2632 0.066 Uiso 1 1 calc R . . . .
H18D H -0.1360 0.7286 0.2690 0.066 Uiso 1 1 calc R . . . .
C19A C -0.1697(9) 0.6837(7) 0.3458(4) 0.069(3) Uani 1 1 d . . . . .
H19C H -0.1881 0.7430 0.3608 0.083 Uiso 1 1 calc R . . . .
H19D H -0.2244 0.6719 0.3542 0.083 Uiso 1 1 calc R . . . .
C20A C -0.0914(7) 0.6186(6) 0.3693(4) 0.046(3) Uani 1 1 d . . . . .
C21A C 0.1029(7) 0.3314(5) 0.2828(3) 0.038(2) Uani 1 1 d . . . . .
C22A C 0.0704(7) 0.2615(6) 0.2938(3) 0.040(2) Uani 1 1 d . . . . .
H22C H 0.0281 0.2649 0.2687 0.048 Uiso 1 1 calc R . . . .
H22D H 0.1239 0.2028 0.2889 0.048 Uiso 1 1 calc R . . . .
C23A C 0.0209(8) 0.2823(6) 0.3525(4) 0.052(3) Uani 1 1 d . . . . .
H23C H 0.0457 0.2306 0.3746 0.063 Uiso 1 1 calc R . . . .
H23D H -0.0465 0.3015 0.3549 0.063 Uiso 1 1 calc R . . . .
C24A C 0.0362(7) 0.3528(6) 0.3743(4) 0.044(2) Uani 1 1 d . . . . .
C25A C 0.3300(8) 0.3467(6) 0.3293(5) 0.051(3) Uani 1 1 d . . . . .
C26A C 0.4054(8) 0.2850(7) 0.3603(5) 0.070(3) Uani 1 1 d . . . . .
H26C H 0.4556 0.3023 0.3588 0.084 Uiso 1 1 calc R . . . .
H26D H 0.4327 0.2243 0.3449 0.084 Uiso 1 1 calc R . . . .
C27A C 0.3482(8) 0.2969(7) 0.4212(5) 0.062(3) Uani 1 1 d . . . . .
H27C H 0.3494 0.2413 0.4334 0.074 Uiso 1 1 calc R . . . .
H27D H 0.3741 0.3177 0.4476 0.074 Uiso 1 1 calc R . . . .
C28A C 0.2501(8) 0.3634(6) 0.4185(4) 0.045(2) Uani 1 1 d . . . . .
C29A C 0.1987(8) 0.6178(6) 0.3251(4) 0.049(3) Uani 1 1 d . . . . .
C30A C 0.2014(9) 0.6916(6) 0.3568(5) 0.070(4) Uani 1 1 d . . . . .
H30C H 0.2664 0.6781 0.3584 0.084 Uiso 1 1 calc R . . . .
H30D H 0.1732 0.7468 0.3384 0.084 Uiso 1 1 calc R . . . .
C31A C 0.1464(10) 0.6980(7) 0.4139(5) 0.076(4) Uani 1 1 d . . . . .
H31C H 0.0906 0.7551 0.4216 0.092 Uiso 1 1 calc R . . . .
H31D H 0.1846 0.6903 0.4425 0.092 Uiso 1 1 calc R . . . .
C32A C 0.1192(7) 0.6267(6) 0.4137(4) 0.043(2) Uani 1 1 d . . . . .
O1S O 0.6030(14) 0.7785(14) 0.1050(8) 0.012(4) Uiso 0.5 1 d . . . C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo2 2.1340(14) . ?
Mo1 Cl1 2.761(9) . ?
Mo1 S1 2.497(3) . ?
Mo1 S2 2.516(3) . ?
Mo1 S3 2.488(3) . ?
Mo1 S4 2.499(3) . ?
Mo2 K1 3.922(3) . ?
Mo2 N1 2.168(8) . ?
Mo2 N2 2.163(7) . ?
Mo2 N3 2.153(7) . ?
Mo2 N4 2.163(7) . ?
Mo3 Mo4 2.1455(13) . ?
Mo3 K2 4.0670(19) . ?
Mo3 N5 2.161(7) . ?
Mo3 N6 2.156(8) . ?
Mo3 N7 2.147(6) . ?
Mo3 N8 2.149(8) . ?
Mo4 Cl2 2.661(3) . ?
Mo4 S5 2.497(3) . ?
Mo4 S6 2.485(3) . ?
Mo4 S7 2.500(3) . ?
Mo4 S8 2.490(3) . ?
K1 K2 3.470(2) . ?
K1 O1 2.790(8) . ?
K1 O2 2.710(6) . ?
K1 O3 2.678(6) . ?
K1 O4 2.680(7) . ?
K1 O5 2.819(7) 2_575 ?
K1 O6 2.857(6) . ?
K1 O7 2.831(7) . ?
K1 O8 2.835(6) 2_575 ?
K1 C32 3.472(9) 2_575 ?
K2 Mo3 4.0670(19) 2_575 ?
K2 K1 3.470(2) 2_575 ?
K2 O5 2.713(6) . ?
K2 O5 2.713(6) 2_575 ?
K2 O6 2.827(7) 2_575 ?
K2 O6 2.826(7) . ?
K2 O7 2.748(6) 2_575 ?
K2 O7 2.748(6) . ?
K2 O8 2.765(7) . ?
K2 O8 2.765(7) 2_575 ?
S1 C1 1.691(12) . ?
S2 C5 1.653(10) . ?
S3 C9 1.703(9) . ?
S4 C13 1.652(10) . ?
S5 C17 1.677(8) . ?
S6 C21 1.662(10) . ?
S7 C25 1.690(9) . ?
S8 C29 1.655(10) . ?
O1 C4 1.214(11) . ?
O2 C8 1.188(10) . ?
O3 C12 1.216(9) . ?
O4 C16 1.194(10) . ?
O5 K1 2.819(7) 2_575 ?
O5 C20 1.231(9) . ?
O6 C24 1.214(11) . ?
O7 C28 1.205(10) . ?
O8 K1 2.835(6) 2_575 ?
O8 C32 1.204(10) . ?
N1 C1 1.286(13) . ?
N1 C4 1.370(11) . ?
N2 C5 1.351(10) . ?
N2 C8 1.399(11) . ?
N3 C9 1.320(10) . ?
N3 C12 1.412(11) . ?
N4 C13 1.355(11) . ?
N4 C16 1.393(11) . ?
N5 C17 1.305(10) . ?
N5 C20 1.399(10) . ?
N6 C21 1.328(11) . ?
N6 C24 1.397(11) . ?
N7 C25 1.316(10) . ?
N7 C28 1.402(10) . ?
N8 C29 1.382(11) . ?
N8 C32 1.368(11) . ?
C1 C2 1.546(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.476(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.532(14) . ?
C5 C6 1.512(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.491(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.536(12) . ?
C9 C10 1.461(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.521(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.503(12) . ?
C13 C14 1.509(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.532(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.508(12) . ?
C17 C18 1.507(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.508(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.474(12) . ?
C21 C22 1.519(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.514(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.526(14) . ?
C25 C26 1.504(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.510(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.510(12) . ?
C29 C30 1.479(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.516(14) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.506(14) . ?
C32 K1 3.472(9) 2_575 ?
Mo1A Mo2A 2.1417(15) . ?
Mo1A Cl1A 2.705(5) . ?
Mo1A S1A 2.518(4) . ?
Mo1A S2A 2.495(3) . ?
Mo1A S3A 2.490(4) . ?
Mo1A S4A 2.475(3) . ?
Mo2A K1A 3.954(3) . ?
Mo2A N1A 2.177(8) . ?
Mo2A N2A 2.164(8) . ?
Mo2A N3A 2.182(8) . ?
Mo2A N4A 2.114(8) . ?
Mo3A Mo4A 2.1517(15) . ?
Mo3A K2A 4.115(2) . ?
Mo3A N5A 2.155(8) . ?
Mo3A N6A 2.146(7) . ?
Mo3A N7A 2.146(7) . ?
Mo3A N8A 2.145(7) . ?
Mo4A Cl2A 2.679(3) . ?
Mo4A S5A 2.478(3) . ?
Mo4A S6A 2.498(2) . ?
Mo4A S7A 2.503(3) . ?
Mo4A S8A 2.502(3) . ?
K1A K2A 3.489(2) . ?
K1A O1A 2.665(7) . ?
K1A O2A 2.734(8) . ?
K1A O3A 2.729(7) . ?
K1A O4A 2.740(7) . ?
K1A O5A 2.888(6) 2_566 ?
K1A O6A 2.805(6) . ?
K1A O7A 2.836(7) . ?
K1A O8A 2.834(7) 2_566 ?
K1A C24A 3.466(9) . ?
K2A Mo3A 4.115(2) 2_566 ?
K2A K1A 3.489(2) 2_566 ?
K2A O5A 2.808(6) . ?
K2A O5A 2.808(6) 2_566 ?
K2A O6A 2.720(5) 2_566 ?
K2A O6A 2.720(5) . ?
K2A O7A 2.746(8) 2_566 ?
K2A O7A 2.746(8) . ?
K2A O8A 2.783(7) 2_566 ?
K2A O8A 2.783(7) . ?
S1A C1A 1.670(12) . ?
S2A C5A 1.648(11) . ?
S3A C9A 1.678(12) . ?
S4A C13A 1.679(11) . ?
S5A C17A 1.694(10) . ?
S6A C21A 1.649(9) . ?
S7A C25A 1.658(11) . ?
S8A C29A 1.636(10) . ?
O1A C4A 1.228(11) . ?
O2A C8A 1.184(12) . ?
O3A C12A 1.213(11) . ?
O4A C16A 1.186(10) . ?
O5A K1A 2.888(6) 2_566 ?
O5A C20A 1.225(10) . ?
O6A C24A 1.205(10) . ?
O7A C28A 1.208(11) . ?
O8A K1A 2.834(7) 2_566 ?
O8A C32A 1.222(11) . ?
N1A C1A 1.350(12) . ?
N1A C4A 1.384(12) . ?
N2A C5A 1.342(12) . ?
N2A C8A 1.392(12) . ?
N3A C9A 1.348(12) . ?
N3A C12A 1.398(12) . ?
N4A C13A 1.350(11) . ?
N4A C16A 1.406(12) . ?
N5A C17A 1.325(10) . ?
N5A C20A 1.393(12) . ?
N6A C21A 1.363(9) . ?
N6A C24A 1.401(11) . ?
N7A C25A 1.310(12) . ?
N7A C28A 1.439(11) . ?
N8A C29A 1.338(12) . ?
N8A C32A 1.414(11) . ?
C1A C2A 1.455(15) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.475(14) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.489(12) . ?
C5A C6A 1.511(15) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.554(16) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.470(14) . ?
C9A C10A 1.443(16) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C11A 1.549(16) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.462(14) . ?
C13A C14A 1.460(14) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.572(15) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.496(13) . ?
C17A C18A 1.457(13) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19A 1.512(14) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.476(14) . ?
C21A C22A 1.527(12) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C23A 1.475(12) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.482(11) . ?
C25A C26A 1.533(14) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.569(15) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.511(14) . ?
C29A C30A 1.534(12) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.490(15) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.490(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo2 Mo1 Cl1 173.6(2) . . ?
Mo2 Mo1 S1 95.48(8) . . ?
Mo2 Mo1 S2 94.68(7) . . ?
Mo2 Mo1 S3 95.75(7) . . ?
Mo2 Mo1 S4 94.36(7) . . ?
S1 Mo1 Cl1 90.7(2) . . ?
S1 Mo1 S2 88.54(10) . . ?
S1 Mo1 S4 90.25(10) . . ?
S2 Mo1 Cl1 83.9(2) . . ?
S3 Mo1 Cl1 78.1(2) . . ?
S3 Mo1 S1 168.76(9) . . ?
S3 Mo1 S2 90.90(10) . . ?
S3 Mo1 S4 88.54(10) . . ?
S4 Mo1 Cl1 87.2(2) . . ?
S4 Mo1 S2 170.96(9) . . ?
Mo1 Mo2 K1 179.31(5) . . ?
Mo1 Mo2 N1 95.8(2) . . ?
Mo1 Mo2 N2 97.3(2) . . ?
Mo1 Mo2 N3 95.75(18) . . ?
Mo1 Mo2 N4 97.9(2) . . ?
N1 Mo2 K1 84.8(2) . . ?
N2 Mo2 K1 83.0(2) . . ?
N2 Mo2 N1 87.8(3) . . ?
N3 Mo2 K1 83.61(18) . . ?
N3 Mo2 N1 168.4(3) . . ?
N3 Mo2 N2 91.1(3) . . ?
N3 Mo2 N4 88.6(3) . . ?
N4 Mo2 K1 81.8(2) . . ?
N4 Mo2 N1 89.4(3) . . ?
N4 Mo2 N2 164.8(3) . . ?
Mo4 Mo3 K2 179.37(3) . . ?
Mo4 Mo3 N5 96.30(17) . . ?
Mo4 Mo3 N6 95.80(19) . . ?
Mo4 Mo3 N7 97.57(17) . . ?
Mo4 Mo3 N8 97.21(19) . . ?
N5 Mo3 K2 83.16(17) . . ?
N6 Mo3 K2 84.52(19) . . ?
N6 Mo3 N5 89.1(3) . . ?
N7 Mo3 K2 82.99(17) . . ?
N7 Mo3 N5 165.9(2) . . ?
N7 Mo3 N6 86.9(3) . . ?
N7 Mo3 N8 89.7(3) . . ?
N8 Mo3 K2 82.49(19) . . ?
N8 Mo3 N5 91.1(3) . . ?
N8 Mo3 N6 166.9(3) . . ?
Mo3 Mo4 Cl2 174.15(9) . . ?
Mo3 Mo4 S5 94.79(7) . . ?
Mo3 Mo4 S6 95.66(8) . . ?
Mo3 Mo4 S7 93.96(7) . . ?
Mo3 Mo4 S8 94.65(8) . . ?
S5 Mo4 Cl2 88.71(8) . . ?
S5 Mo4 S7 170.15(9) . . ?
S6 Mo4 Cl2 89.18(11) . . ?
S6 Mo4 S5 87.11(10) . . ?
S6 Mo4 S7 87.54(10) . . ?
S6 Mo4 S8 169.68(8) . . ?
S7 Mo4 Cl2 82.95(9) . . ?
S8 Mo4 Cl2 80.50(10) . . ?
S8 Mo4 S5 92.47(9) . . ?
S8 Mo4 S7 91.32(10) . . ?
K2 K1 Mo2 169.08(7) . . ?
K2 K1 C32 67.39(17) . 2_575 ?
O1 K1 Mo2 58.60(14) . . ?
O1 K1 K2 129.39(15) . . ?
O1 K1 O5 141.18(19) . 2_575 ?
O1 K1 O6 92.3(2) . . ?
O1 K1 O7 150.1(2) . . ?
O1 K1 O8 84.5(2) . 2_575 ?
O1 K1 C32 74.4(2) . 2_575 ?
O2 K1 Mo2 58.95(13) . . ?
O2 K1 K2 114.01(14) . . ?
O2 K1 O1 72.4(2) . . ?
O2 K1 O5 75.36(18) . 2_575 ?
O2 K1 O6 144.3(2) . . ?
O2 K1 O7 137.5(2) . . ?
O2 K1 O8 80.00(18) . 2_575 ?
O2 K1 C32 62.1(2) . 2_575 ?
O3 K1 Mo2 58.67(13) . . ?
O3 K1 K2 113.00(15) . . ?
O3 K1 O1 117.2(2) . . ?
O3 K1 O2 77.76(19) . . ?
O3 K1 O4 74.0(2) . . ?
O3 K1 O5 75.31(19) . 2_575 ?
O3 K1 O6 136.84(19) . . ?
O3 K1 O7 76.00(18) . . ?
O3 K1 O8 141.7(2) . 2_575 ?
O3 K1 C32 132.9(2) . 2_575 ?
O4 K1 Mo2 59.84(13) . . ?
O4 K1 K2 126.93(14) . . ?
O4 K1 O1 74.4(2) . . ?
O4 K1 O2 118.71(19) . . ?
O4 K1 O5 141.9(2) . 2_575 ?
O4 K1 O6 86.0(2) . . ?
O4 K1 O7 85.0(2) . . ?
O4 K1 O8 144.4(2) . 2_575 ?
O4 K1 C32 146.3(2) . 2_575 ?
O5 K1 Mo2 119.32(13) 2_575 . ?
O5 K1 K2 49.81(12) 2_575 . ?
O5 K1 O6 101.71(19) 2_575 . ?
O5 K1 O7 65.96(18) 2_575 . ?
O5 K1 O8 69.08(19) 2_575 2_575 ?
O5 K1 C32 71.7(2) 2_575 2_575 ?
O6 K1 Mo2 138.78(16) . . ?
O6 K1 K2 51.97(15) . . ?
O6 K1 C32 82.9(2) . 2_575 ?
O7 K1 Mo2 127.71(14) . . ?
O7 K1 K2 50.48(13) . . ?
O7 K1 O6 64.30(19) . . ?
O7 K1 O8 101.15(19) . 2_575 ?
O7 K1 C32 117.7(2) . 2_575 ?
O8 K1 Mo2 130.30(14) 2_575 . ?
O8 K1 K2 50.81(14) 2_575 . ?
O8 K1 O6 66.23(18) 2_575 . ?
O8 K1 C32 18.74(18) 2_575 2_575 ?
C32 K1 Mo2 112.19(17) 2_575 . ?
Mo3 K2 Mo3 180.0 . 2_575 ?
K1 K2 Mo3 87.81(5) . 2_575 ?
K1 K2 Mo3 87.81(5) 2_575 . ?
K1 K2 Mo3 92.19(5) 2_575 2_575 ?
K1 K2 Mo3 92.19(5) . . ?
K1 K2 K1 180.00(9) 2_575 . ?
O5 K2 Mo3 124.39(12) . 2_575 ?
O5 K2 Mo3 55.61(12) . . ?
O5 K2 Mo3 55.61(12) 2_575 2_575 ?
O5 K2 Mo3 124.39(12) 2_575 . ?
O5 K2 K1 52.53(14) 2_575 . ?
O5 K2 K1 52.53(14) . 2_575 ?
O5 K2 K1 127.47(14) . . ?
O5 K2 K1 127.47(14) 2_575 2_575 ?
O5 K2 O5 180.0 . 2_575 ?
O5 K2 O6 105.23(18) . 2_575 ?
O5 K2 O6 74.77(18) 2_575 2_575 ?
O5 K2 O6 105.23(18) 2_575 . ?
O5 K2 O6 74.77(18) . . ?
O5 K2 O7 111.46(17) 2_575 2_575 ?
O5 K2 O7 68.54(17) 2_575 . ?
O5 K2 O7 68.54(17) . 2_575 ?
O5 K2 O7 111.46(17) . . ?
O5 K2 O8 108.38(19) 2_575 . ?
O5 K2 O8 108.37(19) . 2_575 ?
O5 K2 O8 71.62(19) 2_575 2_575 ?
O5 K2 O8 71.63(19) . . ?
O6 K2 Mo3 56.24(12) . . ?
O6 K2 Mo3 56.24(12) 2_575 2_575 ?
O6 K2 Mo3 123.76(12) 2_575 . ?
O6 K2 Mo3 123.75(12) . 2_575 ?
O6 K2 K1 127.23(13) 2_575 . ?
O6 K2 K1 127.23(13) . 2_575 ?
O6 K2 K1 52.77(13) . . ?
O6 K2 K1 52.77(13) 2_575 2_575 ?
O6 K2 O6 180.0 . 2_575 ?
O7 K2 Mo3 55.96(12) 2_575 2_575 ?
O7 K2 Mo3 124.04(12) . 2_575 ?
O7 K2 Mo3 124.04(12) 2_575 . ?
O7 K2 Mo3 55.96(12) . . ?
O7 K2 K1 127.39(14) 2_575 . ?
O7 K2 K1 52.61(14) . . ?
O7 K2 K1 127.39(14) . 2_575 ?
O7 K2 K1 52.61(14) 2_575 2_575 ?
O7 K2 O6 65.8(2) . . ?
O7 K2 O6 114.2(2) . 2_575 ?
O7 K2 O6 114.2(2) 2_575 . ?
O7 K2 O6 65.8(2) 2_575 2_575 ?
O7 K2 O7 180.0 . 2_575 ?
O7 K2 O8 105.09(18) 2_575 . ?
O7 K2 O8 74.91(18) 2_575 2_575 ?
O7 K2 O8 74.91(18) . . ?
O7 K2 O8 105.09(18) . 2_575 ?
O8 K2 Mo3 123.70(13) 2_575 . ?
O8 K2 Mo3 56.30(13) . . ?
O8 K2 Mo3 123.70(13) . 2_575 ?
O8 K2 Mo3 56.30(13) 2_575 2_575 ?
O8 K2 K1 52.63(13) 2_575 . ?
O8 K2 K1 127.37(13) 2_575 2_575 ?
O8 K2 K1 127.37(13) . . ?
O8 K2 K1 52.63(13) . 2_575 ?
O8 K2 O6 112.43(18) 2_575 2_575 ?
O8 K2 O6 112.43(18) . . ?
O8 K2 O6 67.57(18) . 2_575 ?
O8 K2 O6 67.57(18) 2_575 . ?
O8 K2 O8 180.0 . 2_575 ?
C1 S1 Mo1 101.7(4) . . ?
C5 S2 Mo1 102.8(3) . . ?
C9 S3 Mo1 102.8(3) . . ?
C13 S4 Mo1 103.4(3) . . ?
C17 S5 Mo4 102.4(3) . . ?
C21 S6 Mo4 102.1(4) . . ?
C25 S7 Mo4 103.1(3) . . ?
C29 S8 Mo4 104.2(3) . . ?
C4 O1 K1 142.8(7) . . ?
C8 O2 K1 146.0(6) . . ?
C12 O3 K1 147.8(6) . . ?
C16 O4 K1 145.4(6) . . ?
K2 O5 K1 77.66(17) . 2_575 ?
C20 O5 K1 121.6(6) . 2_575 ?
C20 O5 K2 152.0(5) . . ?
K2 O6 K1 75.26(18) . . ?
C24 O6 K1 116.4(6) . . ?
C24 O6 K2 148.8(6) . . ?
K2 O7 K1 76.90(17) . . ?
C28 O7 K1 124.3(7) . . ?
C28 O7 K2 150.3(5) . . ?
K2 O8 K1 76.56(16) . 2_575 ?
C32 O8 K1 112.1(5) . 2_575 ?
C32 O8 K2 149.5(6) . . ?
C1 N1 Mo2 124.3(7) . . ?
C1 N1 C4 109.9(9) . . ?
C4 N1 Mo2 125.8(6) . . ?
C5 N2 Mo2 122.3(6) . . ?
C5 N2 C8 111.0(8) . . ?
C8 N2 Mo2 126.4(6) . . ?
C9 N3 Mo2 125.7(6) . . ?
C9 N3 C12 107.8(8) . . ?
C12 N3 Mo2 126.4(6) . . ?
C13 N4 Mo2 121.2(6) . . ?
C13 N4 C16 110.5(7) . . ?
C16 N4 Mo2 128.1(6) . . ?
C17 N5 Mo3 123.6(6) . . ?
C17 N5 C20 110.3(7) . . ?
C20 N5 Mo3 126.1(5) . . ?
C21 N6 Mo3 123.2(6) . . ?
C21 N6 C24 110.1(8) . . ?
C24 N6 Mo3 126.6(7) . . ?
C25 N7 Mo3 123.5(5) . . ?
C25 N7 C28 109.8(7) . . ?
C28 N7 Mo3 126.0(5) . . ?
C29 N8 Mo3 122.7(6) . . ?
C32 N8 Mo3 127.9(6) . . ?
C32 N8 C29 109.4(8) . . ?
N1 C1 S1 122.4(8) . . ?
N1 C1 C2 114.0(10) . . ?
C2 C1 S1 123.6(9) . . ?
C1 C2 H2A 111.5 . . ?
C1 C2 H2B 111.5 . . ?
H2A C2 H2B 109.3 . . ?
C3 C2 C1 101.3(10) . . ?
C3 C2 H2A 111.5 . . ?
C3 C2 H2B 111.5 . . ?
C2 C3 H3A 110.8 . . ?
C2 C3 H3B 110.8 . . ?
C2 C3 C4 104.8(9) . . ?
H3A C3 H3B 108.9 . . ?
C4 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
O1 C4 N1 125.2(9) . . ?
O1 C4 C3 125.1(9) . . ?
N1 C4 C3 109.7(9) . . ?
N2 C5 S2 122.7(7) . . ?
N2 C5 C6 111.2(8) . . ?
C6 C5 S2 126.1(6) . . ?
C5 C6 H6A 110.9 . . ?
C5 C6 H6B 110.9 . . ?
H6A C6 H6B 108.9 . . ?
C7 C6 C5 104.4(7) . . ?
C7 C6 H6A 110.9 . . ?
C7 C6 H6B 110.9 . . ?
C6 C7 H7A 110.7 . . ?
C6 C7 H7B 110.7 . . ?
C6 C7 C8 105.1(8) . . ?
H7A C7 H7B 108.8 . . ?
C8 C7 H7A 110.7 . . ?
C8 C7 H7B 110.7 . . ?
O2 C8 N2 123.9(8) . . ?
O2 C8 C7 127.8(8) . . ?
N2 C8 C7 108.2(8) . . ?
N3 C9 S3 119.8(7) . . ?
N3 C9 C10 114.9(8) . . ?
C10 C9 S3 125.3(7) . . ?
C9 C10 H10A 111.1 . . ?
C9 C10 H10B 111.1 . . ?
C9 C10 C11 103.5(7) . . ?
H10A C10 H10B 109.0 . . ?
C11 C10 H10A 111.1 . . ?
C11 C10 H10B 111.1 . . ?
C10 C11 H11A 111.1 . . ?
C10 C11 H11B 111.1 . . ?
H11A C11 H11B 109.1 . . ?
C12 C11 C10 103.1(7) . . ?
C12 C11 H11A 111.1 . . ?
C12 C11 H11B 111.1 . . ?
O3 C12 N3 122.1(8) . . ?
O3 C12 C11 127.6(8) . . ?
N3 C12 C11 110.3(7) . . ?
N4 C13 S4 123.0(7) . . ?
N4 C13 C14 112.4(8) . . ?
C14 C13 S4 124.6(7) . . ?
C13 C14 H14A 111.4 . . ?
C13 C14 H14B 111.4 . . ?
C13 C14 C15 102.0(8) . . ?
H14A C14 H14B 109.2 . . ?
C15 C14 H14A 111.4 . . ?
C15 C14 H14B 111.4 . . ?
C14 C15 H15A 110.6 . . ?
C14 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
C16 C15 C14 105.8(7) . . ?
C16 C15 H15A 110.6 . . ?
C16 C15 H15B 110.6 . . ?
O4 C16 N4 123.7(8) . . ?
O4 C16 C15 127.4(8) . . ?
N4 C16 C15 108.9(8) . . ?
N5 C17 S5 122.6(7) . . ?
N5 C17 C18 111.9(7) . . ?
C18 C17 S5 125.5(6) . . ?
C17 C18 H18A 111.2 . . ?
C17 C18 H18B 111.2 . . ?
C17 C18 C19 103.1(7) . . ?
H18A C18 H18B 109.1 . . ?
C19 C18 H18A 111.2 . . ?
C19 C18 H18B 111.2 . . ?
C18 C19 H19A 110.9 . . ?
C18 C19 H19B 110.9 . . ?
H19A C19 H19B 108.9 . . ?
C20 C19 C18 104.4(7) . . ?
C20 C19 H19A 110.9 . . ?
C20 C19 H19B 110.9 . . ?
O5 C20 N5 121.2(7) . . ?
O5 C20 C19 128.8(7) . . ?
N5 C20 C19 110.0(7) . . ?
N6 C21 S6 122.9(8) . . ?
N6 C21 C22 112.8(8) . . ?
C22 C21 S6 124.3(8) . . ?
C21 C22 H22A 111.1 . . ?
C21 C22 H22B 111.1 . . ?
H22A C22 H22B 109.1 . . ?
C23 C22 C21 103.1(9) . . ?
C23 C22 H22A 111.1 . . ?
C23 C22 H22B 111.1 . . ?
C22 C23 H23A 110.9 . . ?
C22 C23 H23B 110.9 . . ?
C22 C23 C24 104.1(9) . . ?
H23A C23 H23B 109.0 . . ?
C24 C23 H23A 110.9 . . ?
C24 C23 H23B 110.9 . . ?
O6 C24 N6 123.5(9) . . ?
O6 C24 C23 126.7(9) . . ?
N6 C24 C23 109.8(9) . . ?
N7 C25 S7 121.5(7) . . ?
N7 C25 C26 113.3(7) . . ?
C26 C25 S7 125.2(7) . . ?
C25 C26 H26A 111.2 . . ?
C25 C26 H26B 111.2 . . ?
C25 C26 C27 102.7(7) . . ?
H26A C26 H26B 109.1 . . ?
C27 C26 H26A 111.2 . . ?
C27 C26 H26B 111.2 . . ?
C26 C27 H27A 110.9 . . ?
C26 C27 H27B 110.9 . . ?
C26 C27 C28 104.4(7) . . ?
H27A C27 H27B 108.9 . . ?
C28 C27 H27A 110.9 . . ?
C28 C27 H27B 110.9 . . ?
O7 C28 N7 122.8(8) . . ?
O7 C28 C27 127.9(8) . . ?
N7 C28 C27 109.3(7) . . ?
N8 C29 S8 120.9(8) . . ?
N8 C29 C30 111.6(8) . . ?
C30 C29 S8 127.4(7) . . ?
C29 C30 H30A 111.1 . . ?
C29 C30 H30B 111.1 . . ?
C29 C30 C31 103.4(8) . . ?
H30A C30 H30B 109.0 . . ?
C31 C30 H30A 111.1 . . ?
C31 C30 H30B 111.1 . . ?
C30 C31 H31A 110.9 . . ?
C30 C31 H31B 110.9 . . ?
H31A C31 H31B 109.0 . . ?
C32 C31 C30 104.1(9) . . ?
C32 C31 H31A 110.9 . . ?
C32 C31 H31B 110.9 . . ?
O8 C32 K1 49.2(4) . 2_575 ?
O8 C32 N8 123.2(9) . . ?
O8 C32 C31 126.6(9) . . ?
N8 C32 K1 120.6(6) . 2_575 ?
N8 C32 C31 110.2(8) . . ?
C31 C32 K1 104.6(6) . 2_575 ?
Mo2A Mo1A Cl1A 179.14(18) . . ?
Mo2A Mo1A S1A 94.72(9) . . ?
Mo2A Mo1A S2A 95.28(9) . . ?
Mo2A Mo1A S3A 94.67(9) . . ?
Mo2A Mo1A S4A 95.41(9) . . ?
S1A Mo1A Cl1A 85.62(19) . . ?
S2A Mo1A Cl1A 83.97(18) . . ?
S2A Mo1A S1A 84.21(13) . . ?
S3A Mo1A Cl1A 84.97(19) . . ?
S3A Mo1A S1A 170.56(11) . . ?
S3A Mo1A S2A 94.06(12) . . ?
S4A Mo1A Cl1A 85.36(18) . . ?
S4A Mo1A S1A 92.20(12) . . ?
S4A Mo1A S2A 168.97(11) . . ?
S4A Mo1A S3A 87.78(12) . . ?
Mo1A Mo2A K1A 179.28(5) . . ?
Mo1A Mo2A N1A 96.9(2) . . ?
Mo1A Mo2A N2A 96.5(2) . . ?
Mo1A Mo2A N3A 96.9(2) . . ?
N1A Mo2A K1A 82.7(2) . . ?
N1A Mo2A N3A 166.1(3) . . ?
N2A Mo2A K1A 82.9(2) . . ?
N2A Mo2A N1A 83.9(3) . . ?
N2A Mo2A N3A 92.6(3) . . ?
N3A Mo2A K1A 83.5(2) . . ?
N4A Mo2A Mo1A 96.4(2) . . ?
N4A Mo2A K1A 84.2(2) . . ?
N4A Mo2A N1A 91.6(3) . . ?
N4A Mo2A N2A 166.8(3) . . ?
N4A Mo2A N3A 88.9(3) . . ?
Mo4A Mo3A K2A 179.15(3) . . ?
Mo4A Mo3A N5A 97.60(19) . . ?
N5A Mo3A K2A 82.77(19) . . ?
N6A Mo3A Mo4A 97.14(17) . . ?
N6A Mo3A K2A 82.09(17) . . ?
N6A Mo3A N5A 89.9(3) . . ?
N6A Mo3A N7A 89.4(3) . . ?
N7A Mo3A Mo4A 95.1(2) . . ?
N7A Mo3A K2A 84.5(2) . . ?
N7A Mo3A N5A 167.3(3) . . ?
N8A Mo3A Mo4A 96.4(2) . . ?
N8A Mo3A K2A 84.4(2) . . ?
N8A Mo3A N5A 87.9(3) . . ?
N8A Mo3A N6A 166.5(3) . . ?
N8A Mo3A N7A 89.7(3) . . ?
Mo3A Mo4A Cl2A 173.84(9) . . ?
Mo3A Mo4A S5A 94.21(8) . . ?
Mo3A Mo4A S6A 94.33(7) . . ?
Mo3A Mo4A S7A 95.60(8) . . ?
Mo3A Mo4A S8A 94.38(7) . . ?
S5A Mo4A Cl2A 80.08(11) . . ?
S5A Mo4A S6A 89.98(9) . . ?
S5A Mo4A S7A 170.19(9) . . ?
S5A Mo4A S8A 91.48(9) . . ?
S6A Mo4A Cl2A 83.44(9) . . ?
S6A Mo4A S7A 89.01(10) . . ?
S6A Mo4A S8A 171.04(9) . . ?
S7A Mo4A Cl2A 90.11(11) . . ?
S8A Mo4A Cl2A 88.11(10) . . ?
S8A Mo4A S7A 88.04(10) . . ?
K2A K1A Mo2A 177.24(8) . . ?
O1A K1A Mo2A 58.55(16) . . ?
O1A K1A K2A 122.89(16) . . ?
O1A K1A O2A 70.5(2) . . ?
O1A K1A O3A 117.3(2) . . ?
O1A K1A O4A 75.33(19) . . ?
O1A K1A O5A 81.90(19) . 2_566 ?
O1A K1A O6A 144.1(2) . . ?
O1A K1A O7A 141.4(2) . . ?
O1A K1A O8A 82.7(2) . 2_566 ?
O1A K1A C24A 147.3(2) . . ?
O2A K1A Mo2A 59.14(15) . . ?
O2A K1A K2A 118.66(16) . . ?
O2A K1A O4A 116.6(2) . . ?
O2A K1A O5A 77.9(2) . 2_566 ?
O2A K1A O6A 145.4(2) . . ?
O2A K1A O7A 81.7(2) . . ?
O2A K1A O8A 136.4(2) . 2_566 ?
O2A K1A C24A 136.1(2) . . ?
O3A K1A Mo2A 58.82(15) . . ?
O3A K1A K2A 119.59(16) . . ?
O3A K1A O2A 76.9(2) . . ?
O3A K1A O4A 73.8(2) . . ?
O3A K1A O5A 140.1(2) . 2_566 ?
O3A K1A O6A 83.4(2) . . ?
O3A K1A O7A 80.0(2) . . ?
O3A K1A O8A 146.7(2) . 2_566 ?
O3A K1A C24A 65.6(2) . . ?
O4A K1A Mo2A 57.53(15) . . ?
O4A K1A K2A 124.73(16) . . ?
O4A K1A O5A 145.9(2) . 2_566 ?
O4A K1A O6A 83.96(18) . . ?
O4A K1A O7A 142.76(19) . . ?
O4A K1A O8A 87.4(2) . 2_566 ?
O4A K1A C24A 74.7(2) . . ?
O5A K1A Mo2A 128.20(14) 2_566 . ?
O5A K1A K2A 51.20(13) 2_566 . ?
O5A K1A C24A 117.7(2) 2_566 . ?
O6A K1A Mo2A 130.83(13) . . ?
O6A K1A K2A 49.75(12) . . ?
O6A K1A O5A 100.94(18) . 2_566 ?
O6A K1A O7A 66.87(18) . . ?
O6A K1A O8A 67.14(19) . 2_566 ?
O6A K1A C24A 18.6(2) . . ?
O7A K1A Mo2A 127.13(17) . . ?
O7A K1A K2A 50.16(15) . . ?
O7A K1A O5A 66.06(19) . 2_566 ?
O7A K1A C24A 70.52(19) . . ?
O8A K1A Mo2A 131.72(15) 2_566 . ?
O8A K1A K2A 50.93(13) 2_566 . ?
O8A K1A O5A 64.45(19) 2_566 2_566 ?
O8A K1A O7A 101.0(2) 2_566 . ?
O8A K1A C24A 83.2(2) 2_566 . ?
C24A K1A Mo2A 113.35(16) . . ?
C24A K1A K2A 66.84(16) . . ?
Mo3A K2A Mo3A 180.0 2_566 . ?
K1A K2A Mo3A 91.91(5) 2_566 . ?
K1A K2A Mo3A 91.91(5) . 2_566 ?
K1A K2A Mo3A 88.09(5) 2_566 2_566 ?
K1A K2A Mo3A 88.09(5) . . ?
K1A K2A K1A 180.0 . 2_566 ?
O5A K2A Mo3A 56.53(15) . . ?
O5A K2A Mo3A 56.53(15) 2_566 2_566 ?
O5A K2A Mo3A 123.47(15) . 2_566 ?
O5A K2A Mo3A 123.47(15) 2_566 . ?
O5A K2A K1A 53.26(13) . 2_566 ?
O5A K2A K1A 126.74(13) . . ?
O5A K2A K1A 126.74(13) 2_566 2_566 ?
O5A K2A K1A 53.26(13) 2_566 . ?
O5A K2A O5A 180.0 . 2_566 ?
O6A K2A Mo3A 55.53(13) 2_566 2_566 ?
O6A K2A Mo3A 55.53(13) . . ?
O6A K2A Mo3A 124.47(13) 2_566 . ?
O6A K2A Mo3A 124.47(13) . 2_566 ?
O6A K2A K1A 128.07(14) 2_566 . ?
O6A K2A K1A 51.93(14) . . ?
O6A K2A K1A 128.07(14) . 2_566 ?
O6A K2A K1A 51.93(14) 2_566 2_566 ?
O6A K2A O5A 74.82(18) 2_566 2_566 ?
O6A K2A O5A 74.82(18) . . ?
O6A K2A O5A 105.18(18) . 2_566 ?
O6A K2A O5A 105.18(18) 2_566 . ?
O6A K2A O6A 180.00(16) 2_566 . ?
O6A K2A O7A 110.68(19) 2_566 . ?
O6A K2A O7A 69.32(19) 2_566 2_566 ?
O6A K2A O7A 69.32(19) . . ?
O6A K2A O7A 110.68(19) . 2_566 ?
O6A K2A O8A 110.96(17) 2_566 2_566 ?
O6A K2A O8A 69.04(17) . 2_566 ?
O6A K2A O8A 69.04(17) 2_566 . ?
O6A K2A O8A 110.96(17) . . ?
O7A K2A Mo3A 124.86(13) . 2_566 ?
O7A K2A Mo3A 124.86(13) 2_566 . ?
O7A K2A Mo3A 55.14(13) 2_566 2_566 ?
O7A K2A Mo3A 55.14(13) . . ?
O7A K2A K1A 52.48(13) . . ?
O7A K2A K1A 127.52(14) 2_566 . ?
O7A K2A K1A 52.48(14) 2_566 2_566 ?
O7A K2A K1A 127.52(13) . 2_566 ?
O7A K2A O5A 68.35(19) . 2_566 ?
O7A K2A O5A 68.35(19) 2_566 . ?
O7A K2A O5A 111.65(19) . . ?
O7A K2A O5A 111.65(19) 2_566 2_566 ?
O7A K2A O7A 180.0 2_566 . ?
O7A K2A O8A 104.65(19) . 2_566 ?
O7A K2A O8A 75.35(19) . . ?
O7A K2A O8A 75.35(19) 2_566 2_566 ?
O7A K2A O8A 104.65(19) 2_566 . ?
O8A K2A Mo3A 124.49(12) 2_566 . ?
O8A K2A Mo3A 55.51(12) 2_566 2_566 ?
O8A K2A Mo3A 124.49(12) . 2_566 ?
O8A K2A Mo3A 55.51(12) . . ?
O8A K2A K1A 52.26(14) . 2_566 ?
O8A K2A K1A 127.74(14) . . ?
O8A K2A K1A 127.74(14) 2_566 2_566 ?
O8A K2A K1A 52.26(14) 2_566 . ?
O8A K2A O5A 66.2(2) 2_566 2_566 ?
O8A K2A O5A 66.2(2) . . ?
O8A K2A O5A 113.8(2) . 2_566 ?
O8A K2A O5A 113.8(2) 2_566 . ?
O8A K2A O8A 180.0 . 2_566 ?
C1A S1A Mo1A 103.5(4) . . ?
C5A S2A Mo1A 102.2(4) . . ?
C9A S3A Mo1A 104.8(4) . . ?
C13A S4A Mo1A 102.8(3) . . ?
C17A S5A Mo4A 103.9(3) . . ?
C21A S6A Mo4A 103.9(3) . . ?
C25A S7A Mo4A 101.6(4) . . ?
C29A S8A Mo4A 103.3(3) . . ?
C4A O1A K1A 148.5(6) . . ?
C8A O2A K1A 142.5(7) . . ?
C12A O3A K1A 147.1(7) . . ?
C16A O4A K1A 147.1(7) . . ?
K2A O5A K1A 75.54(15) . 2_566 ?
C20A O5A K1A 122.1(6) . 2_566 ?
C20A O5A K2A 148.5(7) . . ?
K2A O6A K1A 78.31(15) . . ?
C24A O6A K1A 113.4(6) . . ?
C24A O6A K2A 152.8(6) . . ?
K2A O7A K1A 77.4(2) . . ?
C28A O7A K1A 117.5(6) . . ?
C28A O7A K2A 152.1(6) . . ?
K2A O8A K1A 76.81(19) . 2_566 ?
C32A O8A K1A 122.8(6) . 2_566 ?
C32A O8A K2A 149.9(6) . . ?
C1A N1A Mo2A 123.5(7) . . ?
C1A N1A C4A 109.3(9) . . ?
C4A N1A Mo2A 126.0(6) . . ?
C5A N2A Mo2A 121.6(7) . . ?
C5A N2A C8A 111.8(9) . . ?
C8A N2A Mo2A 125.8(7) . . ?
C9A N3A Mo2A 123.6(7) . . ?
C9A N3A C12A 109.7(9) . . ?
C12A N3A Mo2A 126.6(6) . . ?
C13A N4A Mo2A 124.7(7) . . ?
C13A N4A C16A 108.8(8) . . ?
C16A N4A Mo2A 126.4(6) . . ?
C17A N5A Mo3A 122.9(6) . . ?
C17A N5A C20A 108.6(8) . . ?
C20A N5A Mo3A 128.6(6) . . ?
C21A N6A Mo3A 123.0(6) . . ?
C21A N6A C24A 109.6(7) . . ?
C24A N6A Mo3A 127.3(5) . . ?
C25A N7A Mo3A 125.0(6) . . ?
C25A N7A C28A 111.7(8) . . ?
C28A N7A Mo3A 123.3(7) . . ?
C29A N8A Mo3A 123.6(6) . . ?
C29A N8A C32A 111.6(8) . . ?
C32A N8A Mo3A 124.8(6) . . ?
N1A C1A S1A 120.9(9) . . ?
N1A C1A C2A 110.6(10) . . ?
C2A C1A S1A 128.5(8) . . ?
C1A C2A H2AA 110.4 . . ?
C1A C2A H2AB 110.4 . . ?
C1A C2A C3A 106.5(8) . . ?
H2AA C2A H2AB 108.6 . . ?
C3A C2A H2AA 110.4 . . ?
C3A C2A H2AB 110.4 . . ?
C2A C3A H3AA 111.1 . . ?
C2A C3A H3AB 111.1 . . ?
C2A C3A C4A 103.1(8) . . ?
H3AA C3A H3AB 109.1 . . ?
C4A C3A H3AA 111.1 . . ?
C4A C3A H3AB 111.1 . . ?
O1A C4A N1A 122.8(8) . . ?
O1A C4A C3A 126.9(9) . . ?
N1A C4A C3A 110.2(9) . . ?
N2A C5A S2A 123.6(8) . . ?
N2A C5A C6A 110.2(10) . . ?
C6A C5A S2A 126.2(9) . . ?
C5A C6A H6AA 111.2 . . ?
C5A C6A H6AB 111.2 . . ?
C5A C6A C7A 103.0(9) . . ?
H6AA C6A H6AB 109.1 . . ?
C7A C6A H6AA 111.2 . . ?
C7A C6A H6AB 111.2 . . ?
C6A C7A H7AA 111.0 . . ?
C6A C7A H7AB 111.0 . . ?
H7AA C7A H7AB 109.0 . . ?
C8A C7A C6A 104.0(9) . . ?
C8A C7A H7AA 111.0 . . ?
C8A C7A H7AB 111.0 . . ?
O2A C8A N2A 125.8(9) . . ?
O2A C8A C7A 124.5(10) . . ?
N2A C8A C7A 109.7(10) . . ?
N3A C9A S3A 120.0(9) . . ?
N3A C9A C10A 113.4(10) . . ?
C10A C9A S3A 126.6(9) . . ?
C9A C10A H10C 111.3 . . ?
C9A C10A H10D 111.3 . . ?
C9A C10A C11A 102.4(9) . . ?
H10C C10A H10D 109.2 . . ?
C11A C10A H10C 111.3 . . ?
C11A C10A H10D 111.3 . . ?
C10A C11A H11C 110.7 . . ?
C10A C11A H11D 110.7 . . ?
H11C C11A H11D 108.8 . . ?
C12A C11A C10A 105.3(10) . . ?
C12A C11A H11C 110.7 . . ?
C12A C11A H11D 110.7 . . ?
O3A C12A N3A 123.7(9) . . ?
O3A C12A C11A 127.3(10) . . ?
N3A C12A C11A 109.1(9) . . ?
N4A C13A S4A 120.6(8) . . ?
N4A C13A C14A 114.2(9) . . ?
C14A C13A S4A 125.2(7) . . ?
C13A C14A H14C 111.1 . . ?
C13A C14A H14D 111.1 . . ?
C13A C14A C15A 103.2(8) . . ?
H14C C14A H14D 109.1 . . ?
C15A C14A H14C 111.1 . . ?
C15A C14A H14D 111.1 . . ?
C14A C15A H15C 111.2 . . ?
C14A C15A H15D 111.2 . . ?
H15C C15A H15D 109.1 . . ?
C16A C15A C14A 103.0(9) . . ?
C16A C15A H15C 111.2 . . ?
C16A C15A H15D 111.2 . . ?
O4A C16A N4A 123.3(8) . . ?
O4A C16A C15A 125.8(10) . . ?
N4A C16A C15A 110.8(9) . . ?
N5A C17A S5A 121.4(7) . . ?
N5A C17A C18A 113.5(9) . . ?
C18A C17A S5A 125.0(7) . . ?
C17A C18A H18C 111.0 . . ?
C17A C18A H18D 111.0 . . ?
C17A C18A C19A 103.6(8) . . ?
H18C C18A H18D 109.0 . . ?
C19A C18A H18C 111.0 . . ?
C19A C18A H18D 111.0 . . ?
C18A C19A H19C 111.0 . . ?
C18A C19A H19D 111.0 . . ?
H19C C19A H19D 109.0 . . ?
C20A C19A C18A 103.8(9) . . ?
C20A C19A H19C 111.0 . . ?
C20A C19A H19D 111.0 . . ?
O5A C20A N5A 123.4(9) . . ?
O5A C20A C19A 126.3(10) . . ?
N5A C20A C19A 110.4(8) . . ?
N6A C21A S6A 121.5(7) . . ?
N6A C21A C22A 110.7(7) . . ?
C22A C21A S6A 127.8(6) . . ?
C21A C22A H22C 111.2 . . ?
C21A C22A H22D 111.2 . . ?
H22C C22A H22D 109.1 . . ?
C23A C22A C21A 103.1(6) . . ?
C23A C22A H22C 111.2 . . ?
C23A C22A H22D 111.2 . . ?
C22A C23A H23C 110.3 . . ?
C22A C23A H23D 110.3 . . ?
C22A C23A C24A 106.9(8) . . ?
H23C C23A H23D 108.6 . . ?
C24A C23A H23C 110.3 . . ?
C24A C23A H23D 110.3 . . ?
O6A C24A K1A 48.0(5) . . ?
O6A C24A N6A 122.3(8) . . ?
O6A C24A C23A 128.5(9) . . ?
N6A C24A K1A 126.5(6) . . ?
N6A C24A C23A 109.3(7) . . ?
C23A C24A K1A 102.5(6) . . ?
N7A C25A S7A 122.7(8) . . ?
N7A C25A C26A 113.3(9) . . ?
C26A C25A S7A 123.9(9) . . ?
C25A C26A H26C 111.5 . . ?
C25A C26A H26D 111.5 . . ?
C25A C26A C27A 101.5(9) . . ?
H26C C26A H26D 109.3 . . ?
C27A C26A H26C 111.5 . . ?
C27A C26A H26D 111.5 . . ?
C26A C27A H27C 110.7 . . ?
C26A C27A H27D 110.7 . . ?
H27C C27A H27D 108.8 . . ?
C28A C27A C26A 105.3(9) . . ?
C28A C27A H27C 110.7 . . ?
C28A C27A H27D 110.7 . . ?
O7A C28A N7A 124.7(9) . . ?
O7A C28A C27A 127.2(9) . . ?
N7A C28A C27A 108.1(9) . . ?
N8A C29A S8A 122.2(7) . . ?
N8A C29A C30A 109.0(9) . . ?
C30A C29A S8A 128.7(8) . . ?
C29A C30A H30C 110.7 . . ?
C29A C30A H30D 110.7 . . ?
H30C C30A H30D 108.8 . . ?
C31A C30A C29A 105.2(8) . . ?
C31A C30A H30C 110.7 . . ?
C31A C30A H30D 110.7 . . ?
C30A C31A H31C 110.8 . . ?
C30A C31A H31D 110.8 . . ?
C30A C31A C32A 104.9(8) . . ?
H31C C31A H31D 108.8 . . ?
C32A C31A H31C 110.8 . . ?
C32A C31A H31D 110.8 . . ?
O8A C32A N8A 124.9(8) . . ?
O8A C32A C31A 125.9(9) . . ?
N8A C32A C31A 109.1(9) . . ?

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 S1 C1 N1 3.4(9) . . . . ?
Mo1 S1 C1 C2 180.0(8) . . . . ?
Mo1 S2 C5 N2 -3.8(8) . . . . ?
Mo1 S2 C5 C6 174.7(8) . . . . ?
Mo1 S3 C9 N3 1.7(7) . . . . ?
Mo1 S3 C9 C10 -177.0(7) . . . . ?
Mo1 S4 C13 N4 -1.1(9) . . . . ?
Mo1 S4 C13 C14 -179.7(8) . . . . ?
Mo2 N1 C1 S1 -6.6(12) . . . . ?
Mo2 N1 C1 C2 176.5(6) . . . . ?
Mo2 N1 C4 O1 8.3(13) . . . . ?
Mo2 N1 C4 C3 -173.0(6) . . . . ?
Mo2 N2 C5 S2 1.7(11) . . . . ?
Mo2 N2 C5 C6 -177.0(6) . . . . ?
Mo2 N2 C8 O2 -3.6(13) . . . . ?
Mo2 N2 C8 C7 175.6(6) . . . . ?
Mo2 N3 C9 S3 -4.6(9) . . . . ?
Mo2 N3 C9 C10 174.2(5) . . . . ?
Mo2 N3 C12 O3 3.9(10) . . . . ?
Mo2 N3 C12 C11 -178.0(5) . . . . ?
Mo2 N4 C13 S4 -0.7(11) . . . . ?
Mo2 N4 C13 C14 178.0(6) . . . . ?
Mo2 N4 C16 O4 -0.8(14) . . . . ?
Mo2 N4 C16 C15 179.0(6) . . . . ?
Mo3 N5 C17 S5 -2.1(11) . . . . ?
Mo3 N5 C17 C18 175.1(6) . . . . ?
Mo3 N5 C20 O5 -0.3(13) . . . . ?
Mo3 N5 C20 C19 -178.1(7) . . . . ?
Mo3 N6 C21 S6 -5.2(11) . . . . ?
Mo3 N6 C21 C22 174.6(7) . . . . ?
Mo3 N6 C24 O6 3.0(13) . . . . ?
Mo3 N6 C24 C23 -177.6(6) . . . . ?
Mo3 N7 C25 S7 2.6(12) . . . . ?
Mo3 N7 C25 C26 -175.7(7) . . . . ?
Mo3 N7 C28 O7 -9.3(15) . . . . ?
Mo3 N7 C28 C27 170.3(6) . . . . ?
Mo3 N8 C29 S8 -1.0(9) . . . . ?
Mo3 N8 C29 C30 179.9(6) . . . . ?
Mo3 N8 C32 K1 -65.8(7) . . . 2_575 ?
Mo3 N8 C32 O8 -7.2(12) . . . . ?
Mo3 N8 C32 C31 172.3(6) . . . . ?
Mo4 S5 C17 N5 -2.5(8) . . . . ?
Mo4 S5 C17 C18 -179.3(7) . . . . ?
Mo4 S6 C21 N6 2.0(9) . . . . ?
Mo4 S6 C21 C22 -177.8(8) . . . . ?
Mo4 S7 C25 N7 -4.7(10) . . . . ?
Mo4 S7 C25 C26 173.3(9) . . . . ?
Mo4 S8 C29 N8 -2.6(7) . . . . ?
Mo4 S8 C29 C30 176.4(7) . . . . ?
K1 O1 C4 N1 -25.5(16) . . . . ?
K1 O1 C4 C3 156.0(7) . . . . ?
K1 O2 C8 N2 -14.4(17) . . . . ?
K1 O2 C8 C7 166.6(7) . . . . ?
K1 O3 C12 N3 -18.3(14) . . . . ?
K1 O3 C12 C11 163.9(7) . . . . ?
K1 O4 C16 N4 -13.1(18) . . . . ?
K1 O4 C16 C15 167.0(8) . . . . ?
K1 O5 C20 N5 108.4(8) 2_575 . . . ?
K1 O5 C20 C19 -74.2(12) 2_575 . . . ?
K1 O6 C24 N6 -115.3(8) . . . . ?
K1 O6 C24 C23 65.4(12) . . . . ?
K1 O7 C28 N7 119.7(9) . . . . ?
K1 O7 C28 C27 -59.8(15) . . . . ?
K1 O8 C32 N8 -103.8(8) 2_575 . . . ?
K1 O8 C32 C31 76.8(10) 2_575 . . . ?
K2 O5 C20 N5 -20.0(19) . . . . ?
K2 O5 C20 C19 157.4(9) . . . . ?
K2 O6 C24 N6 -9.6(18) . . . . ?
K2 O6 C24 C23 171.1(7) . . . . ?
K2 O7 C28 N7 -10(2) . . . . ?
K2 O7 C28 C27 170.3(9) . . . . ?
K2 O8 C32 K1 101.3(11) . . . 2_575 ?
K2 O8 C32 N8 -2.5(17) . . . . ?
K2 O8 C32 C31 178.0(7) . . . . ?
S1 C1 C2 C3 -179.8(8) . . . . ?
S2 C5 C6 C7 -176.0(7) . . . . ?
S3 C9 C10 C11 -175.4(6) . . . . ?
S4 C13 C14 C15 -175.7(7) . . . . ?
S5 C17 C18 C19 -176.7(7) . . . . ?
S6 C21 C22 C23 -176.1(8) . . . . ?
S7 C25 C26 C27 -170.7(9) . . . . ?
S8 C29 C30 C31 -170.4(7) . . . . ?
N1 C1 C2 C3 -2.9(12) . . . . ?
N2 C5 C6 C7 2.7(11) . . . . ?
N3 C9 C10 C11 5.9(10) . . . . ?
N4 C13 C14 C15 5.6(11) . . . . ?
N5 C17 C18 C19 6.2(11) . . . . ?
N6 C21 C22 C23 4.1(12) . . . . ?
N7 C25 C26 C27 7.4(13) . . . . ?
N8 C29 C30 C31 8.7(10) . . . . ?
C1 N1 C4 O1 -174.3(9) . . . . ?
C1 N1 C4 C3 4.4(11) . . . . ?
C1 C2 C3 C4 5.0(11) . . . . ?
C2 C3 C4 O1 172.6(10) . . . . ?
C2 C3 C4 N1 -6.1(11) . . . . ?
C4 N1 C1 S1 176.0(7) . . . . ?
C4 N1 C1 C2 -0.9(11) . . . . ?
C5 N2 C8 O2 -177.8(9) . . . . ?
C5 N2 C8 C7 1.4(10) . . . . ?
C5 C6 C7 C8 -1.7(10) . . . . ?
C6 C7 C8 O2 179.5(10) . . . . ?
C6 C7 C8 N2 0.3(10) . . . . ?
C8 N2 C5 S2 176.1(6) . . . . ?
C8 N2 C5 C6 -2.6(11) . . . . ?
C9 N3 C12 O3 -178.0(7) . . . . ?
C9 N3 C12 C11 0.1(9) . . . . ?
C9 C10 C11 C12 -5.1(9) . . . . ?
C10 C11 C12 O3 -178.6(8) . . . . ?
C10 C11 C12 N3 3.3(9) . . . . ?
C12 N3 C9 S3 177.3(5) . . . . ?
C12 N3 C9 C10 -3.9(9) . . . . ?
C13 N4 C16 O4 -177.0(9) . . . . ?
C13 N4 C16 C15 2.9(11) . . . . ?
C13 C14 C15 C16 -3.5(10) . . . . ?
C14 C15 C16 O4 -179.4(10) . . . . ?
C14 C15 C16 N4 0.7(11) . . . . ?
C16 N4 C13 S4 175.7(7) . . . . ?
C16 N4 C13 C14 -5.5(11) . . . . ?
C17 N5 C20 O5 -179.5(8) . . . . ?
C17 N5 C20 C19 2.6(11) . . . . ?
C17 C18 C19 C20 -4.2(11) . . . . ?
C18 C19 C20 O5 -176.3(10) . . . . ?
C18 C19 C20 N5 1.4(11) . . . . ?
C20 N5 C17 S5 177.2(6) . . . . ?
C20 N5 C17 C18 -5.6(10) . . . . ?
C21 N6 C24 O6 179.2(9) . . . . ?
C21 N6 C24 C23 -1.4(11) . . . . ?
C21 C22 C23 C24 -4.5(11) . . . . ?
C22 C23 C24 O6 -176.7(10) . . . . ?
C22 C23 C24 N6 3.9(11) . . . . ?
C24 N6 C21 S6 178.4(7) . . . . ?
C24 N6 C21 C22 -1.7(11) . . . . ?
C25 N7 C28 O7 179.7(11) . . . . ?
C25 N7 C28 C27 -0.7(12) . . . . ?
C25 C26 C27 C28 -7.1(12) . . . . ?
C26 C27 C28 O7 -175.2(12) . . . . ?
C26 C27 C28 N7 5.2(12) . . . . ?
C28 N7 C25 S7 173.8(8) . . . . ?
C28 N7 C25 C26 -4.4(13) . . . . ?
C29 N8 C32 K1 116.5(6) . . . 2_575 ?
C29 N8 C32 O8 175.1(8) . . . . ?
C29 N8 C32 C31 -5.4(9) . . . . ?
C29 C30 C31 C32 -11.0(10) . . . . ?
C30 C31 C32 K1 -120.4(6) . . . 2_575 ?
C30 C31 C32 O8 -170.0(9) . . . . ?
C30 C31 C32 N8 10.5(10) . . . . ?
C32 N8 C29 S8 176.8(6) . . . . ?
C32 N8 C29 C30 -2.3(10) . . . . ?
Mo1A S1A C1A N1A 7.7(9) . . . . ?
Mo1A S1A C1A C2A -170.9(10) . . . . ?
Mo1A S2A C5A N2A -8.4(11) . . . . ?
Mo1A S2A C5A C6A 170.1(10) . . . . ?
Mo1A S3A C9A N3A 2.4(9) . . . . ?
Mo1A S3A C9A C10A 179.8(9) . . . . ?
Mo1A S4A C13A N4A -1.8(9) . . . . ?
Mo1A S4A C13A C14A 177.7(8) . . . . ?
Mo2A N1A C1A S1A -7.9(12) . . . . ?
Mo2A N1A C1A C2A 171.0(7) . . . . ?
Mo2A N1A C4A O1A 15.4(14) . . . . ?
Mo2A N1A C4A C3A -167.3(7) . . . . ?
Mo2A N2A C5A S2A 11.2(13) . . . . ?
Mo2A N2A C5A C6A -167.5(7) . . . . ?
Mo2A N2A C8A O2A -17.4(16) . . . . ?
Mo2A N2A C8A C7A 160.2(8) . . . . ?
Mo2A N3A C9A S3A -2.6(11) . . . . ?
Mo2A N3A C9A C10A 179.6(7) . . . . ?
Mo2A N3A C12A O3A 1.6(13) . . . . ?
Mo2A N3A C12A C11A -177.3(6) . . . . ?
Mo2A N4A C13A S4A 3.8(11) . . . . ?
Mo2A N4A C13A C14A -175.7(6) . . . . ?
Mo2A N4A C16A O4A -6.4(13) . . . . ?
Mo2A N4A C16A C15A 176.2(6) . . . . ?
Mo3A N5A C17A S5A -2.3(9) . . . . ?
Mo3A N5A C17A C18A 179.7(5) . . . . ?
Mo3A N5A C20A O5A -1.5(13) . . . . ?
Mo3A N5A C20A C19A 177.3(6) . . . . ?
Mo3A N6A C21A S6A -4.7(10) . . . . ?
Mo3A N6A C21A C22A 175.4(6) . . . . ?
Mo3A N6A C24A K1A -56.9(9) . . . . ?
Mo3A N6A C24A O6A 1.9(14) . . . . ?
Mo3A N6A C24A C23A -179.7(6) . . . . ?
Mo3A N7A C25A S7A -2.1(11) . . . . ?
Mo3A N7A C25A C26A 179.9(6) . . . . ?
Mo3A N7A C28A O7A 0.8(12) . . . . ?
Mo3A N7A C28A C27A 179.2(6) . . . . ?
Mo3A N8A C29A S8A 0.4(12) . . . . ?
Mo3A N8A C29A C30A 178.7(6) . . . . ?
Mo3A N8A C32A O8A 0.8(14) . . . . ?
Mo3A N8A C32A C31A -176.8(7) . . . . ?
Mo4A S5A C17A N5A 1.5(7) . . . . ?
Mo4A S5A C17A C18A 179.3(7) . . . . ?
Mo4A S6A C21A N6A 4.0(8) . . . . ?
Mo4A S6A C21A C22A -176.2(7) . . . . ?
Mo4A S7A C25A N7A 2.3(8) . . . . ?
Mo4A S7A C25A C26A -180.0(8) . . . . ?
Mo4A S8A C29A N8A 1.8(10) . . . . ?
Mo4A S8A C29A C30A -176.1(9) . . . . ?
K1A O1A C4A N1A -11.6(19) . . . . ?
K1A O1A C4A C3A 171.7(8) . . . . ?
K1A O2A C8A N2A 30.9(19) . . . . ?
K1A O2A C8A C7A -146.3(10) . . . . ?
K1A O3A C12A N3A 6.6(18) . . . . ?
K1A O3A C12A C11A -174.8(8) . . . . ?
K1A O4A C16A N4A 18.7(17) . . . . ?
K1A O4A C16A C15A -164.3(7) . . . . ?
K1A O5A C20A N5A 111.7(8) 2_566 . . . ?
K1A O5A C20A C19A -67.0(13) 2_566 . . . ?
K1A O6A C24A N6A -112.1(8) . . . . ?
K1A O6A C24A C23A 69.8(12) . . . . ?
K1A O7A C28A N7A 109.1(8) . . . . ?
K1A O7A C28A C27A -69.0(11) . . . . ?
K1A O8A C32A N8A -115.5(9) 2_566 . . . ?
K1A O8A C32A C31A 61.8(13) 2_566 . . . ?
K2A O5A C20A N5A -5.7(18) . . . . ?
K2A O5A C20A C19A 175.6(8) . . . . ?
K2A O6A C24A K1A 111.1(15) . . . . ?
K2A O6A C24A N6A -1(2) . . . . ?
K2A O6A C24A C23A -179.1(9) . . . . ?
K2A O7A C28A N7A -7.9(18) . . . . ?
K2A O7A C28A C27A 174.0(8) . . . . ?
K2A O8A C32A N8A 9.3(19) . . . . ?
K2A O8A C32A C31A -173.4(9) . . . . ?
S1A C1A C2A C3A 173.7(9) . . . . ?
S2A C5A C6A C7A -174.2(9) . . . . ?
S3A C9A C10A C11A 178.4(8) . . . . ?
S4A C13A C14A C15A 178.7(8) . . . . ?
S5A C17A C18A C19A -174.4(7) . . . . ?
S6A C21A C22A C23A -174.9(8) . . . . ?
S7A C25A C26A C27A -176.1(7) . . . . ?
S8A C29A C30A C31A 176.6(9) . . . . ?
N1A C1A C2A C3A -5.0(13) . . . . ?
N2A C5A C6A C7A 4.5(14) . . . . ?
N3A C9A C10A C11A -4.0(12) . . . . ?
N4A C13A C14A C15A -1.8(11) . . . . ?
N5A C17A C18A C19A 3.5(10) . . . . ?
N6A C21A C22A C23A 5.0(10) . . . . ?
N7A C25A C26A C27A 1.9(11) . . . . ?
N8A C29A C30A C31A -1.6(12) . . . . ?
C1A N1A C4A O1A -177.0(10) . . . . ?
C1A N1A C4A C3A 0.2(12) . . . . ?
C1A C2A C3A C4A 4.8(13) . . . . ?
C2A C3A C4A O1A 173.8(11) . . . . ?
C2A C3A C4A N1A -3.2(12) . . . . ?
C4A N1A C1A S1A -175.9(7) . . . . ?
C4A N1A C1A C2A 3.0(12) . . . . ?
C5A N2A C8A O2A 172.7(11) . . . . ?
C5A N2A C8A C7A -9.7(13) . . . . ?
C5A C6A C7A C8A -9.6(13) . . . . ?
C6A C7A C8A O2A -170.5(12) . . . . ?
C6A C7A C8A N2A 11.8(13) . . . . ?
C8A N2A C5A S2A -178.4(8) . . . . ?
C8A N2A C5A C6A 2.9(13) . . . . ?
C9A N3A C12A O3A 177.5(9) . . . . ?
C9A N3A C12A C11A -1.3(11) . . . . ?
C9A C10A C11A C12A 2.9(11) . . . . ?
C10A C11A C12A O3A -179.9(10) . . . . ?
C10A C11A C12A N3A -1.1(11) . . . . ?
C12A N3A C9A S3A -178.7(7) . . . . ?
C12A N3A C9A C10A 3.5(12) . . . . ?
C13A N4A C16A O4A 175.6(9) . . . . ?
C13A N4A C16A C15A -1.8(11) . . . . ?
C13A C14A C15A C16A 0.6(10) . . . . ?
C14A C15A C16A O4A -176.6(9) . . . . ?
C14A C15A C16A N4A 0.7(11) . . . . ?
C16A N4A C13A S4A -178.2(7) . . . . ?
C16A N4A C13A C14A 2.3(11) . . . . ?
C17A N5A C20A O5A 179.3(8) . . . . ?
C17A N5A C20A C19A -1.9(10) . . . . ?
C17A C18A C19A C20A -4.2(10) . . . . ?
C18A C19A C20A O5A -177.3(9) . . . . ?
C18A C19A C20A N5A 3.9(11) . . . . ?
C20A N5A C17A S5A 176.9(6) . . . . ?
C20A N5A C17A C18A -1.1(10) . . . . ?
C21A N6A C24A K1A 119.3(7) . . . . ?
C21A N6A C24A O6A 178.1(9) . . . . ?
C21A N6A C24A C23A -3.5(11) . . . . ?
C21A C22A C23A C24A -6.7(11) . . . . ?
C22A C23A C24A K1A -129.5(7) . . . . ?
C22A C23A C24A O6A -175.1(10) . . . . ?
C22A C23A C24A N6A 6.7(12) . . . . ?
C24A N6A C21A S6A 178.8(7) . . . . ?
C24A N6A C21A C22A -1.0(10) . . . . ?
C25A N7A C28A O7A -177.4(9) . . . . ?
C25A N7A C28A C27A 1.0(10) . . . . ?
C25A C26A C27A C28A -1.1(10) . . . . ?
C26A C27A C28A O7A 178.6(9) . . . . ?
C26A C27A C28A N7A 0.2(10) . . . . ?
C28A N7A C25A S7A 176.1(6) . . . . ?
C28A N7A C25A C26A -1.9(11) . . . . ?
C29A N8A C32A O8A 180.0(9) . . . . ?
C29A N8A C32A C31A 2.3(12) . . . . ?
C29A C30A C31A C32A 2.8(12) . . . . ?
C30A C31A C32A O8A 179.2(10) . . . . ?
C30A C31A C32A N8A -3.2(12) . . . . ?
C32A N8A C29A S8A -178.8(7) . . . . ?
C32A N8A C29A C30A -0.5(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (Version = 11015)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.372 0.756 1839.5 461.8 ' '
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-py
_database_code_depnum_ccdc_archive 'CCDC 1497514'
_audit_update_record             
;
2016-08-03 deposited with the CCDC.
2016-10-14 downloaded from the CCDC.
;
_audit_creation_date             2015-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C16 H16 Cl Mo2 N4 O4 S4, C5 H6 N, 1.5(C5 H5 N)'
_chemical_formula_sum            'C28.50 H29.50 Cl Mo2 N6.50 O4 S4'
_chemical_formula_weight         882.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.762(3)
_cell_length_b                   14.296(5)
_cell_length_c                   26.630(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.425(16)
_cell_angle_gamma                90
_cell_volume                     3332.8(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  0.9820
_exptl_absorpt_correction_T_min  0.8621
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0940 before and 0.0489 after correction.
The Ratio of minimum to maximum transmission is 0.8779.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.056
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            64686
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_min         1.531
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6300
_reflns_number_total             7714
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_data_collection       'APEX2 Ver. 2014.1-1 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7714
_refine_ls_number_restraints     429
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.051
_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)+(0.0284P)²+8.9555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1057
_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
2. Uiso/Uaniso restraints and constraints
N5 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim N5A \\sim C17A \\sim
C18A \\sim C19A \\sim C20A \\sim C21A: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
N6 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim N6A \\sim C22A \\sim
C23A \\sim C24A \\sim C25A \\sim C26A: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
3. Same fragment restrains
{N5A, C17A, C18A, C19A, C20A, C21A} sigma for 1-2: 0.02, 1-3: 0.04
{N6, C22, C23, C24, C25, C26} sigma for 1-2: 0.02, 1-3: 0.04
{N6A, C22A, C23A, C24A, C25A, C26A} sigma for 1-2: 0.02, 1-3: 0.04
{N7, C27, C28, C29, C30, C31} sigma for 1-2: 0.02, 1-3: 0.04
as
{N5, C17, C18, C19, C20, C21}
4. Others
 Sof(N5A)=Sof(H5A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=1-FVAR(1)
 Sof(N5)=Sof(H5)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=
 Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=FVAR(1)
 Sof(N6A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=
 Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=1-FVAR(2)
 Sof(N6)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=
 Sof(H25)=Sof(C26)=Sof(H26)=FVAR(2)
 Fixed Sof: N7(0.5) C27(0.5) H27(0.5) C28(0.5) H28(0.5) C29(0.5) H29(0.5)
 C30(0.5) H30(0.5) C31(0.5) H31(0.5)
5.a Ternary CH refined with riding coordinates:
 C18A(H18A)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B), C11(H11A,
 H11B), C14(H14A,H14B), C15(H15A,H15B)
5.c Aromatic/amide H refined with riding coordinates:
 N5(H5), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), N5A(H5A),
 C17A(H17A), C19A(H19A), C20A(H20A), C21A(H21A), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.85414(4) 0.37157(2) 0.26508(2) 0.03294(9) Uani 1 1 d . . . . .
Mo2 Mo 0.90237(3) 0.31733(2) 0.33922(2) 0.02837(9) Uani 1 1 d . . . . .
Cl1 Cl 0.78628(18) 0.44455(11) 0.17303(5) 0.0703(4) Uani 1 1 d . . . . .
S1 S 0.96736(13) 0.52810(7) 0.28492(4) 0.0430(2) Uani 1 1 d . . . . .
S2 S 0.59902(12) 0.43352(9) 0.28306(4) 0.0468(3) Uani 1 1 d . . . . .
S3 S 0.72978(12) 0.22562(9) 0.23209(5) 0.0468(3) Uani 1 1 d . . . . .
S4 S 1.09470(11) 0.31488(7) 0.22921(4) 0.0377(2) Uani 1 1 d . . . . .
O1 O 1.0702(4) 0.3912(2) 0.45155(12) 0.0537(8) Uani 1 1 d . . . . .
O2 O 0.7208(4) 0.3152(4) 0.45245(14) 0.0816(14) Uani 1 1 d . . . . .
O3 O 0.8543(5) 0.1164(3) 0.40327(18) 0.0829(13) Uani 1 1 d . . . . .
O4 O 1.2061(4) 0.2103(2) 0.40206(13) 0.0526(8) Uani 1 1 d . . . . .
N1 N 1.0094(3) 0.4404(2) 0.37076(12) 0.0341(7) Uani 1 1 d . . . . .
N2 N 0.6893(4) 0.3622(2) 0.37045(12) 0.0360(7) Uani 1 1 d . . . . .
N3 N 0.8064(3) 0.1818(2) 0.32557(14) 0.0368(7) Uani 1 1 d . . . . .
N4 N 1.1233(3) 0.2597(2) 0.32325(12) 0.0314(7) Uani 1 1 d . . . . .
C1 C 1.0250(5) 0.5191(3) 0.34524(17) 0.0394(9) Uani 1 1 d . . . . .
C2 C 1.0985(6) 0.5958(3) 0.3769(2) 0.0555(13) Uani 1 1 d . . . . .
H2A H 1.1991 0.6135 0.3642 0.067 Uiso 1 1 calc R . . . .
H2B H 1.0325 0.6519 0.3774 0.067 Uiso 1 1 calc R . . . .
C3 C 1.1156(5) 0.5519(3) 0.42818(19) 0.0549(13) Uani 1 1 d . . . . .
H3A H 1.2232 0.5546 0.4411 0.066 Uiso 1 1 calc R . . . .
H3B H 1.0506 0.5842 0.4523 0.066 Uiso 1 1 calc R . . . .
C4 C 1.0651(5) 0.4528(3) 0.42046(17) 0.0428(10) Uani 1 1 d . . . . .
C5 C 0.5816(4) 0.4077(3) 0.34322(17) 0.0428(10) Uani 1 1 d . . . . .
C6 C 0.4453(5) 0.4345(4) 0.3735(2) 0.0604(14) Uani 1 1 d . . . . .
H6A H 0.4347 0.5033 0.3758 0.073 Uiso 1 1 calc R . . . .
H6B H 0.3496 0.4078 0.3585 0.073 Uiso 1 1 calc R . . . .
C7 C 0.4842(5) 0.3922(4) 0.4243(2) 0.0631(15) Uani 1 1 d . . . . .
H7A H 0.4097 0.3429 0.4324 0.076 Uiso 1 1 calc R . . . .
H7B H 0.4845 0.4405 0.4509 0.076 Uiso 1 1 calc R . . . .
C8 C 0.6434(5) 0.3508(4) 0.41952(18) 0.0555(13) Uani 1 1 d . . . . .
C9 C 0.7429(4) 0.1546(3) 0.28170(18) 0.0430(10) Uani 1 1 d . . . . .
C10 C 0.6866(5) 0.0549(3) 0.2839(3) 0.0658(17) Uani 1 1 d . . . . .
H10A H 0.5743 0.0520 0.2781 0.079 Uiso 1 1 calc R . . . .
H10B H 0.7354 0.0156 0.2585 0.079 Uiso 1 1 calc R . . . .
C11 C 0.7319(7) 0.0237(4) 0.3357(3) 0.080(2) Uani 1 1 d . . . . .
H11A H 0.8049 -0.0291 0.3348 0.096 Uiso 1 1 calc R . . . .
H11B H 0.6413 0.0035 0.3539 0.096 Uiso 1 1 calc R . . . .
C12 C 0.8064(5) 0.1084(3) 0.3612(2) 0.0570(13) Uani 1 1 d . . . . .
C13 C 1.1806(4) 0.2600(3) 0.27781(16) 0.0351(8) Uani 1 1 d . . . . .
C14 C 1.3294(4) 0.2068(3) 0.27610(17) 0.0432(10) Uani 1 1 d . . . . .
H14A H 1.4120 0.2471 0.2639 0.052 Uiso 1 1 calc R . . . .
H14B H 1.3185 0.1512 0.2541 0.052 Uiso 1 1 calc R . . . .
C15 C 1.3609(4) 0.1787(3) 0.33050(18) 0.0464(11) Uani 1 1 d . . . . .
H15A H 1.3686 0.1099 0.3337 0.056 Uiso 1 1 calc R . . . .
H15B H 1.4571 0.2072 0.3440 0.056 Uiso 1 1 calc R . . . .
C16 C 1.2256(4) 0.2154(3) 0.35778(18) 0.0405(9) Uani 1 1 d . . . . .
N5 N 1.0374(15) 0.2154(8) 0.4970(4) 0.065(2) Uani 0.503(6) 1 d D U P A 1
H5 H 1.0331 0.2456 0.4682 0.079 Uiso 0.503(6) 1 calc R . P A 1
C17 C 0.9104(14) 0.2101(9) 0.5230(5) 0.059(2) Uani 0.503(6) 1 d D U P A 1
H17 H 0.8176 0.2367 0.5100 0.071 Uiso 0.503(6) 1 calc R . P A 1
C18 C 0.9163(17) 0.1658(12) 0.5686(6) 0.052(2) Uani 0.503(6) 1 d D U P A 1
H18 H 0.8290 0.1632 0.5885 0.062 Uiso 0.503(6) 1 calc R . P A 1
C19 C 1.0482(10) 0.1261(7) 0.5845(3) 0.0533(19) Uani 0.503(6) 1 d D U P A 1
H19 H 1.0520 0.0941 0.6158 0.064 Uiso 0.503(6) 1 calc R . P A 1
C20 C 1.1769(12) 0.1298(9) 0.5577(4) 0.071(3) Uani 0.503(6) 1 d D U P A 1
H20 H 1.2686 0.1005 0.5698 0.085 Uiso 0.503(6) 1 calc R . P A 1
C21 C 1.1709(13) 0.1774(8) 0.5124(4) 0.069(2) Uani 0.503(6) 1 d D U P A 1
H21 H 1.2587 0.1828 0.4929 0.083 Uiso 0.503(6) 1 calc R . P A 1
N5A N 1.0498(16) 0.1886(7) 0.4840(4) 0.059(2) Uani 0.497(6) 1 d D U P A 2
H5A H 1.0769 0.2269 0.4601 0.071 Uiso 0.497(6) 1 calc R . P A 2
C17A C 1.0885(13) 0.0994(6) 0.4818(4) 0.060(2) Uani 0.497(6) 1 d D U P A 2
H17A H 1.1325 0.0761 0.4523 0.071 Uiso 0.497(6) 1 calc R . P A 2
C18A C 1.0667(12) 0.0402(6) 0.5210(3) 0.055(2) Uani 0.497(6) 1 d D U P A 2
H18A H 1.1636 0.0071 0.5312 0.066 Uiso 0.497(6) 1 calc R . P A 2
C19A C 0.9955(11) 0.0732(6) 0.5621(3) 0.0494(19) Uani 0.497(6) 1 d D U P A 2
H19A H 0.9816 0.0335 0.5901 0.059 Uiso 0.497(6) 1 calc R . P A 2
C20A C 0.944(2) 0.1635(12) 0.5629(6) 0.052(2) Uani 0.497(6) 1 d D U P A 2
H20A H 0.8916 0.1867 0.5907 0.062 Uiso 0.497(6) 1 calc R . P A 2
C21A C 0.9714(16) 0.2213(8) 0.5213(5) 0.058(2) Uani 0.497(6) 1 d D U P A 2
H21A H 0.9333 0.2835 0.5202 0.069 Uiso 0.497(6) 1 calc R . P A 2
N6 N 0.7417(9) 0.6166(5) 0.4080(2) 0.0614(17) Uani 0.710(9) 1 d D U P B 1
C22 C 0.7081(9) 0.6692(7) 0.3677(3) 0.0568(18) Uani 0.710(9) 1 d D U P B 1
H22 H 0.7758 0.6673 0.3408 0.068 Uiso 0.710(9) 1 calc R . P B 1
C23 C 0.5813(12) 0.7264(7) 0.3625(4) 0.062(2) Uani 0.710(9) 1 d D U P B 1
H23 H 0.5596 0.7599 0.3322 0.074 Uiso 0.710(9) 1 calc R . P B 1
C24 C 0.4881(13) 0.7332(7) 0.4021(4) 0.068(2) Uani 0.710(9) 1 d D U P B 1
H24 H 0.3982 0.7704 0.3998 0.082 Uiso 0.710(9) 1 calc R . P B 1
C25 C 0.5273(11) 0.6848(7) 0.4455(3) 0.068(2) Uani 0.710(9) 1 d D U P B 1
H25 H 0.4654 0.6890 0.4738 0.082 Uiso 0.710(9) 1 calc R . P B 1
C26 C 0.6603(9) 0.6289(5) 0.4474(2) 0.0561(17) Uani 0.710(9) 1 d D U P B 1
H26 H 0.6913 0.5996 0.4782 0.067 Uiso 0.710(9) 1 calc R . P B 1
N6A N 0.658(2) 0.6077(12) 0.4058(6) 0.063(2) Uani 0.290(9) 1 d D U P B 2
C22A C 0.659(3) 0.6616(17) 0.3652(8) 0.065(3) Uani 0.290(9) 1 d D U P B 2
H22A H 0.7024 0.6384 0.3356 0.078 Uiso 0.290(9) 1 calc R . P B 2
C23A C 0.599(3) 0.7510(16) 0.3653(10) 0.064(3) Uani 0.290(9) 1 d D U P B 2
H23A H 0.6307 0.7975 0.3426 0.077 Uiso 0.290(9) 1 calc R . P B 2
C24A C 0.491(3) 0.7697(16) 0.3992(9) 0.067(3) Uani 0.290(9) 1 d D U P B 2
H24A H 0.4391 0.8279 0.3990 0.080 Uiso 0.290(9) 1 calc R . P B 2
C25A C 0.461(2) 0.7024(13) 0.4337(8) 0.060(3) Uani 0.290(9) 1 d D U P B 2
H25A H 0.3732 0.7074 0.4531 0.072 Uiso 0.290(9) 1 calc R . P B 2
C26A C 0.560(2) 0.6260(13) 0.4407(6) 0.057(3) Uani 0.290(9) 1 d D U P B 2
H26A H 0.5560 0.5881 0.4699 0.068 Uiso 0.290(9) 1 calc R . P B 2
N7 N 0.587(2) 1.0825(12) 0.5184(5) 0.064(4) Uani 0.5 1 d D . P C -1
C27 C 0.513(3) 1.0714(15) 0.4743(5) 0.066(5) Uani 0.5 1 d D . P C -1
H27 H 0.5238 1.1178 0.4491 0.079 Uiso 0.5 1 calc R . P C -1
C28 C 0.422(3) 0.9956(17) 0.4635(7) 0.080(8) Uani 0.5 1 d D . P C -1
H28 H 0.3752 0.9881 0.4309 0.096 Uiso 0.5 1 calc R . P C -1
C29 C 0.398(3) 0.9312(15) 0.5000(6) 0.075(6) Uani 0.5 1 d D . P C -1
H29 H 0.3269 0.8818 0.4944 0.090 Uiso 0.5 1 calc R . P C -1
C30 C 0.480(2) 0.9390(13) 0.5450(5) 0.058(4) Uani 0.5 1 d D . P C -1
H30 H 0.4696 0.8938 0.5708 0.070 Uiso 0.5 1 calc R . P C -1
C31 C 0.577(3) 1.0149(13) 0.5516(7) 0.054(4) Uani 0.5 1 d D . P C -1
H31 H 0.6388 1.0183 0.5817 0.065 Uiso 0.5 1 calc R . P C -1


_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 Mo2 2.1464(7) . ?
Mo1 Cl1 2.7070(15) . ?
Mo1 S1 2.4952(13) . ?
Mo1 S2 2.4700(13) . ?
Mo1 S3 2.4964(13) . ?
Mo1 S4 2.4865(12) . ?
Mo2 N1 2.148(3) . ?
Mo2 N2 2.172(3) . ?
Mo2 N3 2.137(3) . ?
Mo2 N4 2.162(3) . ?
S1 C1 1.668(5) . ?
S2 C5 1.657(5) . ?
S3 C9 1.666(5) . ?
S4 C13 1.665(4) . ?
O1 C4 1.208(6) . ?
O2 C8 1.198(6) . ?
O3 C12 1.185(7) . ?
O4 C16 1.201(5) . ?
N1 C1 1.325(5) . ?
N1 C4 1.402(5) . ?
N2 C5 1.335(6) . ?
N2 C8 1.393(5) . ?
N3 C9 1.330(6) . ?
N3 C12 1.414(6) . ?
N4 C13 1.330(5) . ?
N4 C16 1.407(5) . ?
C1 C2 1.510(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.505(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.497(6) . ?
C5 C6 1.517(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.508(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.526(7) . ?
C9 C10 1.511(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.488(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.522(8) . ?
C13 C14 1.512(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.517(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.511(6) . ?
N5 H5 0.8800 . ?
N5 C17 1.336(12) . ?
N5 C21 1.338(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.340(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.360(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(12) . ?
C21 H21 0.9500 . ?
N5A H5A 0.8800 . ?
N5A C17A 1.321(11) . ?
N5A C21A 1.317(11) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.363(11) . ?
C18A C18A 1.96(2) 3_756 ?
C18A H18A 1.0000 . ?
C18A C19A 1.366(11) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.367(14) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.409(14) . ?
C21A H21A 0.9500 . ?
N6 C22 1.333(8) . ?
N6 C26 1.307(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.364(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.412(10) . ?
C26 H26 0.9500 . ?
N6A C22A 1.328(14) . ?
N6A C26A 1.317(14) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.384(15) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.355(14) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.364(15) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.399(15) . ?
C26A H26A 0.9500 . ?
N7 C27 1.329(13) . ?
N7 C31 1.316(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.371(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.359(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.373(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(14) . ?
C31 H31 0.9500 . ?

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
Mo2 Mo1 Cl1 177.91(3) . . ?
Mo2 Mo1 S1 93.92(3) . . ?
Mo2 Mo1 S2 95.50(4) . . ?
Mo2 Mo1 S3 95.04(4) . . ?
Mo2 Mo1 S4 95.65(3) . . ?
S1 Mo1 Cl1 85.19(5) . . ?
S1 Mo1 S3 171.03(4) . . ?
S2 Mo1 Cl1 82.61(5) . . ?
S2 Mo1 S1 89.57(4) . . ?
S2 Mo1 S3 89.01(4) . . ?
S2 Mo1 S4 168.57(4) . . ?
S3 Mo1 Cl1 85.84(5) . . ?
S4 Mo1 Cl1 86.27(4) . . ?
S4 Mo1 S1 92.16(4) . . ?
S4 Mo1 S3 87.53(4) . . ?
Mo1 Mo2 N1 97.44(10) . . ?
Mo1 Mo2 N2 96.12(9) . . ?
Mo1 Mo2 N4 95.73(9) . . ?
N1 Mo2 N2 88.67(12) . . ?
N1 Mo2 N4 90.52(11) . . ?
N3 Mo2 Mo1 96.34(10) . . ?
N3 Mo2 N1 166.22(14) . . ?
N3 Mo2 N2 89.69(12) . . ?
N3 Mo2 N4 88.28(11) . . ?
N4 Mo2 N2 168.13(13) . . ?
C1 S1 Mo1 103.67(14) . . ?
C5 S2 Mo1 103.22(15) . . ?
C9 S3 Mo1 102.44(15) . . ?
C13 S4 Mo1 102.55(13) . . ?
C1 N1 Mo2 123.2(3) . . ?
C1 N1 C4 109.8(4) . . ?
C4 N1 Mo2 126.9(3) . . ?
C5 N2 Mo2 122.4(3) . . ?
C5 N2 C8 109.9(4) . . ?
C8 N2 Mo2 127.7(3) . . ?
C9 N3 Mo2 124.1(3) . . ?
C9 N3 C12 111.2(4) . . ?
C12 N3 Mo2 124.7(3) . . ?
C13 N4 Mo2 123.6(3) . . ?
C13 N4 C16 110.0(3) . . ?
C16 N4 Mo2 126.4(3) . . ?
N1 C1 S1 121.7(3) . . ?
N1 C1 C2 112.4(4) . . ?
C2 C1 S1 125.9(3) . . ?
C1 C2 H2A 111.1 . . ?
C1 C2 H2B 111.1 . . ?
H2A C2 H2B 109.1 . . ?
C3 C2 C1 103.2(4) . . ?
C3 C2 H2A 111.1 . . ?
C3 C2 H2B 111.1 . . ?
C2 C3 H3A 110.8 . . ?
C2 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
C4 C3 C2 104.6(4) . . ?
C4 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
O1 C4 N1 123.8(4) . . ?
O1 C4 C3 126.5(4) . . ?
N1 C4 C3 109.8(4) . . ?
N2 C5 S2 122.8(3) . . ?
N2 C5 C6 112.9(4) . . ?
C6 C5 S2 124.3(4) . . ?
C5 C6 H6A 111.2 . . ?
C5 C6 H6B 111.2 . . ?
H6A C6 H6B 109.1 . . ?
C7 C6 C5 102.9(4) . . ?
C7 C6 H6A 111.2 . . ?
C7 C6 H6B 111.2 . . ?
C6 C7 H7A 110.8 . . ?
C6 C7 H7B 110.8 . . ?
C6 C7 C8 104.7(4) . . ?
H7A C7 H7B 108.9 . . ?
C8 C7 H7A 110.8 . . ?
C8 C7 H7B 110.8 . . ?
O2 C8 N2 124.0(4) . . ?
O2 C8 C7 126.5(4) . . ?
N2 C8 C7 109.5(4) . . ?
N3 C9 S3 122.1(3) . . ?
N3 C9 C10 111.5(5) . . ?
C10 C9 S3 126.4(4) . . ?
C9 C10 H10A 110.9 . . ?
C9 C10 H10B 110.9 . . ?
H10A C10 H10B 109.0 . . ?
C11 C10 C9 104.1(4) . . ?
C11 C10 H10A 110.9 . . ?
C11 C10 H10B 110.9 . . ?
C10 C11 H11A 110.6 . . ?
C10 C11 H11B 110.6 . . ?
C10 C11 C12 105.6(4) . . ?
H11A C11 H11B 108.8 . . ?
C12 C11 H11A 110.6 . . ?
C12 C11 H11B 110.6 . . ?
O3 C12 N3 123.6(5) . . ?
O3 C12 C11 128.8(5) . . ?
N3 C12 C11 107.6(5) . . ?
N4 C13 S4 122.2(3) . . ?
N4 C13 C14 112.6(4) . . ?
C14 C13 S4 125.1(3) . . ?
C13 C14 H14A 111.1 . . ?
C13 C14 H14B 111.1 . . ?
C13 C14 C15 103.1(3) . . ?
H14A C14 H14B 109.1 . . ?
C15 C14 H14A 111.1 . . ?
C15 C14 H14B 111.1 . . ?
C14 C15 H15A 110.8 . . ?
C14 C15 H15B 110.8 . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 C14 104.6(3) . . ?
C16 C15 H15A 110.8 . . ?
C16 C15 H15B 110.8 . . ?
O4 C16 N4 123.8(4) . . ?
O4 C16 C15 126.7(4) . . ?
N4 C16 C15 109.5(4) . . ?
C17 N5 H5 118.2 . . ?
C17 N5 C21 123.7(10) . . ?
C21 N5 H5 118.2 . . ?
N5 C17 H17 120.5 . . ?
N5 C17 C18 118.9(11) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.4(11) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 H19 118.6 . . ?
C18 C19 C20 122.7(10) . . ?
C20 C19 H19 118.6 . . ?
C19 C20 H20 120.8 . . ?
C19 C20 C21 118.3(10) . . ?
C21 C20 H20 120.8 . . ?
N5 C21 C20 117.9(10) . . ?
N5 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C17A N5A H5A 119.4 . . ?
C21A N5A H5A 119.4 . . ?
C21A N5A C17A 121.2(10) . . ?
N5A C17A H17A 119.3 . . ?
N5A C17A C18A 121.4(9) . . ?
C18A C17A H17A 119.3 . . ?
C17A C18A C18A 91.5(8) . 3_756 ?
C17A C18A H18A 110.9 . . ?
C17A C18A C19A 118.8(8) . . ?
C18A C18A H18A 110.9 3_756 . ?
C19A C18A C18A 112.3(10) . 3_756 ?
C19A C18A H18A 110.9 . . ?
C18A C19A H19A 120.0 . . ?
C18A C19A C20A 120.0(9) . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A H20A 120.8 . . ?
C19A C20A C21A 118.4(11) . . ?
C21A C20A H20A 120.8 . . ?
N5A C21A C20A 119.7(10) . . ?
N5A C21A H21A 120.2 . . ?
C20A C21A H21A 120.2 . . ?
C26 N6 C22 117.4(7) . . ?
N6 C22 H22 117.8 . . ?
N6 C22 C23 124.4(7) . . ?
C23 C22 H22 117.8 . . ?
C22 C23 H23 121.0 . . ?
C24 C23 C22 118.0(9) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.5(9) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(7) . . ?
C26 C25 H25 120.3 . . ?
N6 C26 C25 121.6(7) . . ?
N6 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26A N6A C22A 119.1(15) . . ?
N6A C22A H22A 119.4 . . ?
N6A C22A C23A 121.1(17) . . ?
C23A C22A H22A 119.4 . . ?
C22A C23A H23A 121.3 . . ?
C24A C23A C22A 117.4(16) . . ?
C24A C23A H23A 121.3 . . ?
C23A C24A H24A 121.0 . . ?
C23A C24A C25A 117.9(15) . . ?
C25A C24A H24A 121.0 . . ?
C24A C25A H25A 119.9 . . ?
C24A C25A C26A 120.3(15) . . ?
C26A C25A H25A 119.9 . . ?
N6A C26A C25A 118.6(14) . . ?
N6A C26A H26A 120.7 . . ?
C25A C26A H26A 120.7 . . ?
C31 N7 C27 117.4(12) . . ?
N7 C27 H27 118.7 . . ?
N7 C27 C28 122.6(13) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(13) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.7(14) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 121.1 . . ?
C29 C30 C31 117.9(13) . . ?
C31 C30 H30 121.1 . . ?
N7 C31 C30 123.4(13) . . ?
N7 C31 H31 118.3 . . ?
C30 C31 H31 118.3 . . ?

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 S1 C1 N1 1.8(3) . . . . ?
Mo1 S1 C1 C2 -178.2(3) . . . . ?
Mo1 S2 C5 N2 -1.1(4) . . . . ?
Mo1 S2 C5 C6 177.6(4) . . . . ?
Mo1 S3 C9 N3 0.8(3) . . . . ?
Mo1 S3 C9 C10 -179.7(3) . . . . ?
Mo1 S4 C13 N4 -4.3(3) . . . . ?
Mo1 S4 C13 C14 176.3(3) . . . . ?
Mo2 N1 C1 S1 -2.3(4) . . . . ?
Mo2 N1 C1 C2 177.7(3) . . . . ?
Mo2 N1 C4 O1 6.1(6) . . . . ?
Mo2 N1 C4 C3 -174.0(3) . . . . ?
Mo2 N2 C5 S2 0.6(5) . . . . ?
Mo2 N2 C5 C6 -178.2(3) . . . . ?
Mo2 N2 C8 O2 2.0(8) . . . . ?
Mo2 N2 C8 C7 -179.3(3) . . . . ?
Mo2 N3 C9 S3 -0.7(4) . . . . ?
Mo2 N3 C9 C10 179.7(3) . . . . ?
Mo2 N3 C12 O3 3.4(7) . . . . ?
Mo2 N3 C12 C11 -178.2(3) . . . . ?
Mo2 N4 C13 S4 6.3(4) . . . . ?
Mo2 N4 C13 C14 -174.2(2) . . . . ?
Mo2 N4 C16 O4 -5.6(6) . . . . ?
Mo2 N4 C16 C15 175.5(3) . . . . ?
S1 C1 C2 C3 176.0(3) . . . . ?
S2 C5 C6 C7 178.1(4) . . . . ?
S3 C9 C10 C11 178.0(3) . . . . ?
S4 C13 C14 C15 175.5(3) . . . . ?
N1 C1 C2 C3 -3.9(5) . . . . ?
N2 C5 C6 C7 -3.1(6) . . . . ?
N3 C9 C10 C11 -2.4(5) . . . . ?
N4 C13 C14 C15 -4.0(4) . . . . ?
C1 N1 C4 O1 -177.1(4) . . . . ?
C1 N1 C4 C3 2.8(4) . . . . ?
C1 C2 C3 C4 5.2(5) . . . . ?
C2 C3 C4 O1 174.8(4) . . . . ?
C2 C3 C4 N1 -5.1(5) . . . . ?
C4 N1 C1 S1 -179.2(3) . . . . ?
C4 N1 C1 C2 0.8(5) . . . . ?
C5 N2 C8 O2 -177.1(6) . . . . ?
C5 N2 C8 C7 1.5(6) . . . . ?
C5 C6 C7 C8 3.7(6) . . . . ?
C6 C7 C8 O2 175.2(6) . . . . ?
C6 C7 C8 N2 -3.4(6) . . . . ?
C8 N2 C5 S2 179.8(3) . . . . ?
C8 N2 C5 C6 1.0(6) . . . . ?
C9 N3 C12 O3 -178.5(5) . . . . ?
C9 N3 C12 C11 -0.1(5) . . . . ?
C9 C10 C11 C12 2.2(5) . . . . ?
C10 C11 C12 O3 176.9(6) . . . . ?
C10 C11 C12 N3 -1.4(5) . . . . ?
C12 N3 C9 S3 -178.8(3) . . . . ?
C12 N3 C9 C10 1.6(5) . . . . ?
C13 N4 C16 O4 175.6(4) . . . . ?
C13 N4 C16 C15 -3.3(4) . . . . ?
C13 C14 C15 C16 1.8(4) . . . . ?
C14 C15 C16 O4 -178.1(4) . . . . ?
C14 C15 C16 N4 0.7(5) . . . . ?
C16 N4 C13 S4 -174.9(3) . . . . ?
C16 N4 C13 C14 4.6(4) . . . . ?
N5 C17 C18 C19 -3(2) . . . . ?
C17 N5 C21 C20 0(2) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C18 C19 C20 C21 1(2) . . . . ?
C19 C20 C21 N5 -1.4(18) . . . . ?
C21 N5 C17 C18 2(2) . . . . ?
N5A C17A C18A C18A 120.3(13) . . . 3_756 ?
N5A C17A C18A C19A 3.7(19) . . . . ?
C17A N5A C21A C20A 8(2) . . . . ?
C17A C18A C19A C20A 1.6(19) . . . . ?
C18A C18A C19A C20A -103.4(14) 3_756 . . . ?
C18A C19A C20A C21A -2(2) . . . . ?
C19A C20A C21A N5A -3(2) . . . . ?
C21A N5A C17A C18A -9(2) . . . . ?
N6 C22 C23 C24 3.4(16) . . . . ?
C22 N6 C26 C25 9.6(12) . . . . ?
C22 C23 C24 C25 1.6(15) . . . . ?
C23 C24 C25 C26 -1.0(15) . . . . ?
C24 C25 C26 N6 -4.9(15) . . . . ?
C26 N6 C22 C23 -9.1(14) . . . . ?
N6A C22A C23A C24A -24(5) . . . . ?
C22A N6A C26A C25A -1(3) . . . . ?
C22A C23A C24A C25A 6(4) . . . . ?
C23A C24A C25A C26A 13(4) . . . . ?
C24A C25A C26A N6A -17(4) . . . . ?
C26A N6A C22A C23A 21(4) . . . . ?
N7 C27 C28 C29 4(4) . . . . ?
C27 N7 C31 C30 -8(3) . . . . ?
C27 C28 C29 C30 -7(4) . . . . ?
C28 C29 C30 C31 3(3) . . . . ?
C29 C30 C31 N7 5(3) . . . . ?
C31 N7 C27 C28 3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#===END 2-py
# start Validation Reply Form
_vrf_PLAT990_1-10MeCN            
;
PROBLEM: Depricated RES file style based SQUEEZE job ...           ! Note 
RESPONSE: The disordered solvent was modeled using the solvent mask feature
of OLEX2. See supporting information for details.
;
# end Validation Reply Form
