# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_ON-ph-ON

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[Mo2(C15H15N2O2)3]2(ONHCC6H4CONH) 6(C4H8O)'
_chemical_formula_sum            'C122 H144 Mo4 N14 O20'
_chemical_formula_weight         2510.33

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'
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'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   19.8102(3)
_cell_length_b                   18.2488(2)
_cell_length_c                   17.1298(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.273(2)
_cell_angle_gamma                90.00
_cell_volume                     5913.35(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    9848
_cell_measurement_theta_min      2.3337
_cell_measurement_theta_max      65.9507

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2572
_exptl_absorpt_coefficient_mu    3.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68180
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      149(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.2417
_diffrn_standards_number         23298
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22806
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         66.05
_reflns_number_total             10027
_reflns_number_gt                8029
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0725P)²+3.0903P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10027
_refine_ls_number_parameters     728
_refine_ls_number_restraints     201
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1363
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.252472(17) 0.543558(17) 0.717406(19) 0.04393(12) Uani 1 1 d . . .
Mo2 Mo 0.335203(17) 0.532363(17) 0.665905(19) 0.04324(12) Uani 1 1 d . . .
N7 N 0.32645(17) 0.53565(17) 0.83755(19) 0.0416(7) Uani 1 1 d . . .
H7A H 0.3127 0.5421 0.8802 0.050 Uiso 1 1 calc R . .
N4 N 0.26594(17) 0.54360(17) 0.54412(19) 0.0417(7) Uani 1 1 d . . .
N3 N 0.17428(17) 0.55028(17) 0.5996(2) 0.0422(7) Uani 1 1 d . . .
N5 N 0.26385(19) 0.66154(19) 0.7225(2) 0.0494(8) Uani 1 1 d . . .
N2 N 0.32640(18) 0.41556(19) 0.6608(2) 0.0488(8) Uani 1 1 d . . .
N1 N 0.23995(18) 0.4257(2) 0.7246(2) 0.0509(8) Uani 1 1 d . . .
N6 N 0.36009(18) 0.64683(19) 0.6753(2) 0.0489(8) Uani 1 1 d . . .
O7 O 0.41252(14) 0.51750(15) 0.78052(16) 0.0474(6) Uani 1 1 d . . .
O3 O -0.11276(16) 0.59571(18) 0.5614(2) 0.0674(9) Uani 1 1 d . . .
O4 O 0.3541(3) 0.5234(2) 0.2639(3) 0.0930(13) Uani 1 1 d . . .
O2 O 0.5356(2) 0.2631(2) 0.5710(2) 0.0836(11) Uani 1 1 d . . .
O1 O 0.0688(2) 0.2855(3) 0.8871(4) 0.1127(17) Uani 1 1 d . . .
O5 O 0.10194(18) 0.85289(19) 0.8484(2) 0.0724(9) Uani 1 1 d . . .
C2 C 0.1971(2) 0.5501(2) 0.5349(2) 0.0446(9) Uani 1 1 d . . .
H2A H 0.1652 0.5545 0.4829 0.053 Uiso 1 1 calc R . .
C4 C 0.3921(2) 0.5211(2) 0.8449(2) 0.0442(9) Uani 1 1 d . . .
C1 C 0.2831(2) 0.3851(3) 0.6969(3) 0.0575(12) Uani 1 1 d . . .
H1A H 0.2830 0.3345 0.7030 0.069 Uiso 1 1 calc R . .
C3 C 0.3178(2) 0.6893(2) 0.7027(3) 0.0495(10) Uani 1 1 d . . .
H3A H 0.3264 0.7395 0.7080 0.059 Uiso 1 1 calc R . .
C40 C 0.2879(2) 0.5386(2) 0.4723(2) 0.0458(9) Uani 1 1 d . . .
C5 C 0.4468(2) 0.5099(2) 0.9254(2) 0.0448(9) Uani 1 1 d . . .
C20 C 0.3780(2) 0.3725(2) 0.6385(3) 0.0527(10) Uani 1 1 d . . .
C6 C 0.4308(2) 0.5101(3) 0.9984(3) 0.0550(11) Uani 1 1 d . . .
H6A H 0.3843 0.5168 0.9985 0.066 Uiso 1 1 calc R . .
C7 C 0.5168(2) 0.4997(3) 0.9288(3) 0.0541(10) Uani 1 1 d . . .
H7B H 0.5289 0.4994 0.8803 0.065 Uiso 1 1 calc R . .
C32 C -0.0043(2) 0.5397(2) 0.6258(3) 0.0574(11) Uani 1 1 d . . .
H32A H -0.0264 0.5154 0.6592 0.069 Uiso 1 1 calc R . .
C60 C 0.4200(2) 0.6780(2) 0.6587(3) 0.0497(10) Uani 1 1 d . A .
C10 C 0.1960(2) 0.3898(3) 0.7659(3) 0.0585(12) Uani 1 1 d . . .
C33 C 0.0624(2) 0.6122(2) 0.5291(3) 0.0524(10) Uani 1 1 d . . .
H33A H 0.0849 0.6378 0.4969 0.063 Uiso 1 1 calc R . .
C30 C 0.1008(2) 0.5628(2) 0.5869(2) 0.0457(9) Uani 1 1 d . . .
C31 C 0.0664(2) 0.5273(2) 0.6354(3) 0.0522(10) Uani 1 1 d . . .
H31A H 0.0913 0.4944 0.6750 0.063 Uiso 1 1 calc R . .
C62 C 0.4831(3) 0.7748(3) 0.6167(3) 0.0640(12) Uani 1 1 d . A .
H62A H 0.4841 0.8227 0.5984 0.077 Uiso 1 1 calc R . .
C34 C -0.0092(2) 0.6241(2) 0.5185(3) 0.0558(11) Uani 1 1 d . . .
H34A H -0.0345 0.6566 0.4786 0.067 Uiso 1 1 calc R . .
C61 C 0.4216(2) 0.7478(3) 0.6284(3) 0.0576(11) Uani 1 1 d . . .
H61A H 0.3812 0.7768 0.6159 0.069 Uiso 1 1 calc R . .
C41 C 0.3482(2) 0.5762(2) 0.4690(3) 0.0533(10) Uani 1 1 d . . .
H41A H 0.3729 0.6046 0.5134 0.064 Uiso 1 1 calc R . .
C43 C 0.3357(3) 0.5301(3) 0.3345(3) 0.0645(13) Uani 1 1 d . . .
C63 C 0.5429(3) 0.7323(3) 0.6317(3) 0.0658(13) Uani 1 1 d . . .
C44 C 0.2527(3) 0.4951(3) 0.4055(3) 0.0569(11) Uani 1 1 d . . .
H44A H 0.2132 0.4681 0.4069 0.068 Uiso 1 1 calc R . .
C35 C -0.0425(2) 0.5881(2) 0.5669(3) 0.0527(10) Uani 1 1 d . . .
C23 C 0.4818(3) 0.2954(3) 0.5947(3) 0.0641(12) Uani 1 1 d . . .
C64 C 0.5416(3) 0.6612(3) 0.6595(3) 0.0623(12) Uani 1 1 d . A .
H64A H 0.5814 0.6315 0.6688 0.075 Uiso 1 1 calc R . .
C42 C 0.3718(3) 0.5720(3) 0.4009(3) 0.0611(12) Uani 1 1 d . . .
H42A H 0.4122 0.5976 0.3998 0.073 Uiso 1 1 calc R . .
C65 C 0.4807(2) 0.6349(3) 0.6733(3) 0.0552(11) Uani 1 1 d . . .
H65A H 0.4802 0.5874 0.6928 0.066 Uiso 1 1 calc R A .
C11 C 0.1716(3) 0.3177(3) 0.7473(4) 0.0738(15) Uani 1 1 d . . .
H11A H 0.1826 0.2919 0.7058 0.089 Uiso 1 1 calc R . .
C22 C 0.4620(3) 0.2737(3) 0.6605(3) 0.0658(13) Uani 1 1 d . . .
H22A H 0.4829 0.2328 0.6904 0.079 Uiso 1 1 calc R . .
C50 C 0.2229(2) 0.7101(2) 0.7545(3) 0.0512(10) Uani 1 1 d . . .
C21 C 0.4101(3) 0.3130(3) 0.6832(3) 0.0634(12) Uani 1 1 d . . .
H21A H 0.3974 0.2987 0.7290 0.076 Uiso 1 1 calc R . .
C51 C 0.2529(3) 0.7646(3) 0.8114(3) 0.0653(13) Uani 1 1 d . . .
H51A H 0.3018 0.7696 0.8303 0.078 Uiso 1 1 calc R . .
C53 C 0.1381(3) 0.8045(3) 0.8143(3) 0.0610(12) Uani 1 1 d . . .
C25 C 0.3994(3) 0.3941(3) 0.5723(3) 0.0659(13) Uani 1 1 d . . .
H25A H 0.3782 0.4346 0.5419 0.079 Uiso 1 1 calc R . .
C54 C 0.1074(3) 0.7512(3) 0.7584(3) 0.0658(13) Uani 1 1 d . . .
H54A H 0.0585 0.7463 0.7403 0.079 Uiso 1 1 calc R . .
C52 C 0.2107(3) 0.8111(3) 0.8398(3) 0.0700(14) Uani 1 1 d . . .
H52A H 0.2316 0.8477 0.8769 0.084 Uiso 1 1 calc R . .
C36 C -0.1555(3) 0.6360(3) 0.4931(3) 0.0724(14) Uani 1 1 d . . .
H36A H -0.2032 0.6378 0.4957 0.109 Uiso 1 1 calc R . .
H36B H -0.1546 0.6123 0.4434 0.109 Uiso 1 1 calc R . .
H36C H -0.1374 0.6849 0.4944 0.109 Uiso 1 1 calc R . .
C12 C 0.1772(3) 0.4262(3) 0.8260(3) 0.0645(12) Uani 1 1 d . . .
H12A H 0.1933 0.4739 0.8389 0.077 Uiso 1 1 calc R . .
C45 C 0.2763(3) 0.4919(3) 0.3375(3) 0.0685(13) Uani 1 1 d . . .
H45A H 0.2518 0.4636 0.2930 0.082 Uiso 1 1 calc R . .
C24 C 0.4514(3) 0.3567(3) 0.5507(3) 0.0765(15) Uani 1 1 d . . .
H24A H 0.4660 0.3726 0.5067 0.092 Uiso 1 1 calc R . .
C55 C 0.1500(3) 0.7043(3) 0.7289(3) 0.0619(12) Uani 1 1 d . . .
H55A H 0.1288 0.6684 0.6910 0.074 Uiso 1 1 calc R . .
C13 C 0.1349(3) 0.3944(3) 0.8682(4) 0.0749(15) Uani 1 1 d . . .
H13A H 0.1221 0.4208 0.9081 0.090 Uiso 1 1 calc R . .
C14 C 0.1121(3) 0.3233(4) 0.8507(4) 0.0816(17) Uani 1 1 d . . .
C26 C 0.5533(3) 0.1916(3) 0.5962(4) 0.0788(15) Uani 1 1 d . . .
H26A H 0.5908 0.1750 0.5759 0.118 Uiso 1 1 calc R . .
H26B H 0.5127 0.1606 0.5754 0.118 Uiso 1 1 calc R . .
H26C H 0.5684 0.1896 0.6549 0.118 Uiso 1 1 calc R . .
C15 C 0.1311(3) 0.2855(3) 0.7910(5) 0.089(2) Uani 1 1 d . . .
H15A H 0.1164 0.2373 0.7798 0.107 Uiso 1 1 calc R . .
C56 C 0.0273(3) 0.8476(3) 0.8200(4) 0.0770(15) Uani 1 1 d . . .
H56A H 0.0069 0.8829 0.8478 0.116 Uiso 1 1 calc R . .
H56B H 0.0131 0.7992 0.8307 0.116 Uiso 1 1 calc R . .
H56C H 0.0112 0.8569 0.7623 0.116 Uiso 1 1 calc R . .
C46 C 0.4098(4) 0.5695(4) 0.2565(5) 0.107(2) Uani 1 1 d . . .
H46A H 0.4186 0.5603 0.2052 0.160 Uiso 1 1 calc R . .
H46B H 0.4519 0.5594 0.3004 0.160 Uiso 1 1 calc R . .
H46C H 0.3966 0.6199 0.2590 0.160 Uiso 1 1 calc R . .
O6A O 0.5984(4) 0.7676(4) 0.6127(4) 0.073(2) Uiso 0.684(12) 1 d P A 1
C66A C 0.6636(5) 0.7241(5) 0.6319(6) 0.086(3) Uiso 0.684(12) 1 d P A 1
H66A H 0.6996 0.7514 0.6177 0.129 Uiso 0.684(12) 1 calc PR A 1
H66B H 0.6547 0.6792 0.6012 0.129 Uiso 0.684(12) 1 calc PR A 1
H66C H 0.6790 0.7131 0.6892 0.129 Uiso 0.684(12) 1 calc PR A 1
O6B O 0.6122(7) 0.7506(7) 0.6332(8) 0.054(4) Uiso 0.316(12) 1 d P A 2
C66B C 0.6131(10) 0.8296(10) 0.6063(12) 0.080(6) Uiso 0.316(12) 1 d P A 2
H66D H 0.6602 0.8429 0.6073 0.120 Uiso 0.316(12) 1 calc PR A 2
H66E H 0.5978 0.8609 0.6429 0.120 Uiso 0.316(12) 1 calc PR A 2
H66F H 0.5818 0.8351 0.5519 0.120 Uiso 0.316(12) 1 calc PR A 2
C16 C 0.0447(5) 0.3241(5) 0.9448(7) 0.145(4) Uani 1 1 d . . .
H16A H 0.0152 0.2927 0.9656 0.218 Uiso 1 1 calc R . .
H16B H 0.0181 0.3661 0.9192 0.218 Uiso 1 1 calc R . .
H16C H 0.0845 0.3398 0.9890 0.218 Uiso 1 1 calc R . .
O1S O 0.7605(3) 0.8025(4) 0.4021(4) 0.142(2) Uani 1 1 d D . .
C1S C 0.7273(3) 0.7946(3) 0.4655(4) 0.0883(17) Uani 1 1 d D . .
H2SA H 0.7629 0.7892 0.5180 0.106 Uiso 1 1 calc R . .
H2SB H 0.6976 0.7512 0.4557 0.106 Uiso 1 1 calc R . .
C2S C 0.6839(4) 0.8604(4) 0.4660(5) 0.117(3) Uani 1 1 d D . .
H1SA H 0.7099 0.8964 0.5051 0.141 Uiso 1 1 calc R . .
H1SB H 0.6407 0.8479 0.4785 0.141 Uiso 1 1 calc R . .
C3S C 0.6689(4) 0.8876(5) 0.3810(5) 0.137(3) Uani 1 1 d D . .
H4SA H 0.6260 0.8656 0.3458 0.165 Uiso 1 1 calc R . .
H4SB H 0.6635 0.9405 0.3790 0.165 Uiso 1 1 calc R . .
C4S C 0.7307(5) 0.8655(5) 0.3556(6) 0.142(3) Uani 1 1 d D . .
H3SA H 0.7164 0.8541 0.2977 0.170 Uiso 1 1 calc R . .
H3SB H 0.7651 0.9049 0.3658 0.170 Uiso 1 1 calc R . .
O2S O 0.2529(5) 0.5758(6) -0.0128(6) 0.129(3) Uani 0.60 1 d PD B 1
C5S C 0.2221(17) 0.6442(10) -0.0481(10) 0.31(2) Uani 0.60 1 d PD B 1
H5SA H 0.1862 0.6347 -0.0995 0.370 Uiso 0.60 1 calc PR B 1
H5SB H 0.2584 0.6744 -0.0594 0.370 Uiso 0.60 1 calc PR B 1
C6S C 0.1898(16) 0.6846(10) 0.0073(11) 0.26(2) Uani 0.60 1 d PD B 1
H6SA H 0.2043 0.7356 0.0128 0.314 Uiso 0.60 1 calc PR B 1
H6SB H 0.1386 0.6820 -0.0117 0.314 Uiso 0.60 1 calc PR B 1
C7S C 0.2187(15) 0.6445(8) 0.0849(8) 0.275(19) Uani 0.60 1 d PD B 1
H7SA H 0.1866 0.6463 0.1179 0.329 Uiso 0.60 1 calc PR B 1
H7SB H 0.2642 0.6641 0.1161 0.329 Uiso 0.60 1 calc PR B 1
C8S C 0.2257(9) 0.5684(6) 0.0567(8) 0.147(5) Uiso 0.60 1 d PD B 1
H8SA H 0.2581 0.5402 0.0998 0.177 Uiso 0.60 1 calc PR B 1
H8SB H 0.1802 0.5440 0.0407 0.177 Uiso 0.60 1 calc PR B 1
O3S O 0.2800(10) 0.6140(13) 0.0601(15) 0.197(8) Uiso 0.40 1 d PD C 2
C9S C 0.2317(12) 0.6134(15) 0.1098(13) 0.152(10) Uiso 0.40 1 d PD C 2
H9SA H 0.2533 0.6377 0.1616 0.182 Uiso 0.40 1 calc PR C 2
H9SB H 0.2209 0.5633 0.1208 0.182 Uiso 0.40 1 calc PR C 2
C10S C 0.1660(9) 0.6522(14) 0.0645(15) 0.143(10) Uiso 0.40 1 d PD C 2
H10A H 0.1433 0.6755 0.1011 0.172 Uiso 0.40 1 calc PR C 2
H10B H 0.1327 0.6200 0.0271 0.172 Uiso 0.40 1 calc PR C 2
C11S C 0.1973(14) 0.7066(12) 0.0208(17) 0.142(11) Uiso 0.40 1 d PD C 2
H11B H 0.2229 0.7445 0.0575 0.170 Uiso 0.40 1 calc PR C 2
H11C H 0.1614 0.7292 -0.0241 0.170 Uiso 0.40 1 calc PR C 2
C12S C 0.2461(14) 0.6596(15) -0.0096(14) 0.147(5) Uiso 0.40 1 d PD C 2
H12B H 0.2200 0.6301 -0.0559 0.177 Uiso 0.40 1 calc PR C 2
H12C H 0.2805 0.6892 -0.0256 0.177 Uiso 0.40 1 calc PR C 2
O4S O 0.0247(10) 0.1194(8) 0.6480(12) 0.224(6) Uiso 0.60 1 d PD D 1
C13S C 0.0949(11) 0.0928(10) 0.6929(17) 0.243(17) Uiso 0.60 1 d PD D 1
C14S C 0.0946(8) 0.0109(9) 0.6875(11) 0.145(7) Uiso 0.60 1 d PD D 1
C15S C 0.0451(9) 0.0031(9) 0.6039(10) 0.167(7) Uiso 0.60 1 d PD D 1
C16S C -0.0113(8) 0.0560(11) 0.6017(13) 0.185(8) Uiso 0.60 1 d PD D 1
O5S O 0.0185(12) -0.0121(9) 0.6601(16) 0.224(6) Uiso 0.40 1 d PD E 2
C20S C -0.0243(8) 0.0534(11) 0.6503(16) 0.130(7) Uiso 0.40 1 d PD E 2
C19S C 0.0229(8) 0.1152(8) 0.6862(13) 0.106(6) Uiso 0.40 1 d PD E 2
C18S C 0.0951(7) 0.0835(8) 0.7114(11) 0.076(4) Uiso 0.40 1 d PD E 2
C17S C 0.0880(12) 0.0150(14) 0.663(3) 0.28(3) Uiso 0.40 1 d PD E 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 2.0892(5) . ?
Mo1 N7 2.148(3) . ?
Mo1 N3 2.152(3) . ?
Mo1 N5 2.164(3) . ?
Mo1 N1 2.172(4) . ?
Mo2 O7 2.119(3) . ?
Mo2 N2 2.138(4) . ?
Mo2 N4 2.139(3) . ?
Mo2 N6 2.141(3) . ?
N7 C4 1.296(5) . ?
N4 C2 1.331(5) . ?
N4 C40 1.425(5) . ?
N3 C2 1.316(5) . ?
N3 C30 1.425(5) . ?
N5 C3 1.316(5) . ?
N5 C50 1.416(5) . ?
N2 C1 1.320(6) . ?
N2 C20 1.427(6) . ?
N1 C1 1.321(6) . ?
N1 C10 1.433(6) . ?
N6 C3 1.326(5) . ?
N6 C60 1.419(5) . ?
O7 C4 1.284(5) . ?
O3 C35 1.375(5) . ?
O3 C36 1.427(6) . ?
O4 C43 1.369(6) . ?
O4 C46 1.423(8) . ?
O2 C23 1.381(6) . ?
O2 C26 1.387(6) . ?
O1 C14 1.384(7) . ?
O1 C16 1.408(10) . ?
O5 C53 1.372(5) . ?
O5 C56 1.417(6) . ?
C4 C5 1.494(5) . ?
C40 C41 1.392(6) . ?
C40 C44 1.397(6) . ?
C5 C6 1.379(6) . ?
C5 C7 1.383(6) . ?
C20 C21 1.371(6) . ?
C20 C25 1.381(7) . ?
C6 C7 1.376(6) 3_667 ?
C7 C6 1.376(6) 3_667 ?
C32 C31 1.379(6) . ?
C32 C35 1.385(6) . ?
C60 C61 1.379(6) . ?
C60 C65 1.396(6) . ?
C10 C12 1.367(7) . ?
C10 C11 1.405(7) . ?
C33 C30 1.387(6) . ?
C33 C34 1.393(6) . ?
C30 C31 1.383(6) . ?
C62 C63 1.375(7) . ?
C62 C61 1.384(6) . ?
C34 C35 1.370(6) . ?
C41 C42 1.383(6) . ?
C43 C45 1.382(7) . ?
C43 C42 1.382(7) . ?
C63 C64 1.384(7) . ?
C63 O6A 1.394(8) . ?
C63 O6B 1.407(13) . ?
C44 C45 1.379(7) . ?
C23 C22 1.359(7) . ?
C23 C24 1.384(7) . ?
C64 C65 1.384(6) . ?
C11 C15 1.380(8) . ?
C22 C21 1.400(7) . ?
C50 C55 1.383(6) . ?
C50 C51 1.397(6) . ?
C51 C52 1.377(7) . ?
C53 C54 1.374(6) . ?
C53 C52 1.379(7) . ?
C25 C24 1.375(7) . ?
C54 C55 1.398(7) . ?
C12 C13 1.387(7) . ?
C13 C14 1.377(8) . ?
C14 C15 1.375(9) . ?
O6A C66A 1.469(12) . ?
O6B C66B 1.51(2) . ?
O1S C4S 1.423(7) . ?
O1S C1S 1.435(6) . ?
C1S C2S 1.479(6) . ?
C2S C3S 1.483(6) . ?
C3S C4S 1.472(7) . ?
O2S C5S 1.441(9) . ?
O2S C8S 1.450(9) . ?
C5S C6S 1.488(8) . ?
C6S C7S 1.476(9) . ?
C7S C8S 1.489(8) . ?
O3S C12S 1.448(9) . ?
O3S C9S 1.457(9) . ?
C9S C10S 1.482(9) . ?
C10S C11S 1.486(9) . ?
C11S C12S 1.496(9) . ?
O4S C13S 1.457(9) . ?
O4S C16S 1.463(9) . ?
C13S C14S 1.497(9) . ?
C14S C15S 1.484(9) . ?
C15S C16S 1.467(8) . ?
O5S C20S 1.446(9) . ?
O5S C17S 1.450(10) . ?
C20S C19S 1.478(8) . ?
C19S C18S 1.483(8) . ?
C18S C17S 1.484(9) . ?

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 N7 90.02(9) . . ?
Mo2 Mo1 N3 92.65(9) . . ?
N7 Mo1 N3 177.19(12) . . ?
Mo2 Mo1 N5 91.67(10) . . ?
N7 Mo1 N5 89.70(12) . . ?
N3 Mo1 N5 91.07(12) . . ?
Mo2 Mo1 N1 92.52(10) . . ?
N7 Mo1 N1 86.35(12) . . ?
N3 Mo1 N1 92.68(12) . . ?
N5 Mo1 N1 174.23(14) . . ?
Mo1 Mo2 O7 93.62(8) . . ?
Mo1 Mo2 N2 92.88(10) . . ?
O7 Mo2 N2 86.45(12) . . ?
Mo1 Mo2 N4 92.64(9) . . ?
O7 Mo2 N4 173.62(12) . . ?
N2 Mo2 N4 91.98(12) . . ?
Mo1 Mo2 N6 93.72(10) . . ?
O7 Mo2 N6 88.18(12) . . ?
N2 Mo2 N6 171.74(13) . . ?
N4 Mo2 N6 92.67(12) . . ?
C4 N7 Mo1 119.1(3) . . ?
C2 N4 C40 117.9(3) . . ?
C2 N4 Mo2 117.6(3) . . ?
C40 N4 Mo2 124.4(3) . . ?
C2 N3 C30 117.5(3) . . ?
C2 N3 Mo1 117.3(3) . . ?
C30 N3 Mo1 124.8(3) . . ?
C3 N5 C50 117.5(4) . . ?
C3 N5 Mo1 117.1(3) . . ?
C50 N5 Mo1 125.0(3) . . ?
C1 N2 C20 120.6(4) . . ?
C1 N2 Mo2 117.2(3) . . ?
C20 N2 Mo2 120.2(3) . . ?
C1 N1 C10 118.2(4) . . ?
C1 N1 Mo1 116.0(3) . . ?
C10 N1 Mo1 125.2(3) . . ?
C3 N6 C60 119.4(4) . . ?
C3 N6 Mo2 116.2(3) . . ?
C60 N6 Mo2 124.3(3) . . ?
C4 O7 Mo2 117.6(3) . . ?
C35 O3 C36 116.8(4) . . ?
C43 O4 C46 116.3(5) . . ?
C23 O2 C26 117.1(4) . . ?
C14 O1 C16 116.9(6) . . ?
C53 O5 C56 115.7(4) . . ?
N3 C2 N4 119.7(4) . . ?
O7 C4 N7 119.4(4) . . ?
O7 C4 C5 117.3(4) . . ?
N7 C4 C5 123.4(4) . . ?
N2 C1 N1 120.8(4) . . ?
N5 C3 N6 120.9(4) . . ?
C41 C40 C44 118.3(4) . . ?
C41 C40 N4 119.2(4) . . ?
C44 C40 N4 122.5(4) . . ?
C6 C5 C7 117.4(4) . . ?
C6 C5 C4 122.5(4) . . ?
C7 C5 C4 120.1(4) . . ?
C21 C20 C25 118.6(4) . . ?
C21 C20 N2 122.5(4) . . ?
C25 C20 N2 118.8(4) . . ?
C7 C6 C5 120.5(4) 3_667 . ?
C6 C7 C5 122.2(4) 3_667 . ?
C31 C32 C35 120.5(4) . . ?
C61 C60 C65 118.3(4) . . ?
C61 C60 N6 124.0(4) . . ?
C65 C60 N6 117.7(4) . . ?
C12 C10 C11 118.3(5) . . ?
C12 C10 N1 119.4(4) . . ?
C11 C10 N1 122.3(5) . . ?
C30 C33 C34 121.0(4) . . ?
C31 C30 C33 118.1(4) . . ?
C31 C30 N3 119.7(4) . . ?
C33 C30 N3 122.1(4) . . ?
C32 C31 C30 121.0(4) . . ?
C63 C62 C61 121.2(5) . . ?
C35 C34 C33 120.1(4) . . ?
C60 C61 C62 120.2(5) . . ?
C42 C41 C40 121.1(4) . . ?
O4 C43 C45 116.2(5) . . ?
O4 C43 C42 124.7(5) . . ?
C45 C43 C42 119.1(5) . . ?
C62 C63 C64 119.4(4) . . ?
C62 C63 O6A 113.0(5) . . ?
C64 C63 O6A 127.6(6) . . ?
C62 C63 O6B 130.6(7) . . ?
C64 C63 O6B 109.5(7) . . ?
O6A C63 O6B 20.1(5) . . ?
C45 C44 C40 120.2(5) . . ?
C34 C35 O3 124.7(4) . . ?
C34 C35 C32 119.4(4) . . ?
O3 C35 C32 115.9(4) . . ?
C22 C23 O2 123.9(4) . . ?
C22 C23 C24 120.1(5) . . ?
O2 C23 C24 115.8(5) . . ?
C65 C64 C63 119.3(5) . . ?
C43 C42 C41 120.2(5) . . ?
C64 C65 C60 121.5(4) . . ?
C15 C11 C10 119.4(6) . . ?
C23 C22 C21 119.8(4) . . ?
C55 C50 C51 117.6(4) . . ?
C55 C50 N5 119.6(4) . . ?
C51 C50 N5 122.8(4) . . ?
C20 C21 C22 120.6(5) . . ?
C52 C51 C50 120.6(4) . . ?
O5 C53 C54 124.9(4) . . ?
O5 C53 C52 115.9(4) . . ?
C54 C53 C52 119.2(4) . . ?
C24 C25 C20 121.1(4) . . ?
C53 C54 C55 119.7(4) . . ?
C51 C52 C53 121.3(4) . . ?
C10 C12 C13 122.1(5) . . ?
C44 C45 C43 121.1(5) . . ?
C25 C24 C23 119.7(5) . . ?
C50 C55 C54 121.7(4) . . ?
C14 C13 C12 119.4(6) . . ?
C15 C14 C13 119.3(5) . . ?
C15 C14 O1 115.4(6) . . ?
C13 C14 O1 125.3(7) . . ?
C14 C15 C11 121.5(6) . . ?
C63 O6A C66A 113.6(7) . . ?
C63 O6B C66B 108.6(12) . . ?
C4S O1S C1S 107.4(5) . . ?
O1S C1S C2S 108.6(5) . . ?
C1S C2S C3S 102.4(5) . . ?
C4S C3S C2S 104.8(6) . . ?
O1S C4S C3S 107.4(6) . . ?
C5S O2S C8S 102.2(8) . . ?
O2S C5S C6S 111.7(8) . . ?
C7S C6S C5S 101.7(9) . . ?
C6S C7S C8S 102.7(9) . . ?
O2S C8S C7S 105.8(9) . . ?
C12S O3S C9S 105.1(9) . . ?
O3S C9S C10S 108.6(9) . . ?
C9S C10S C11S 98.6(10) . . ?
C10S C11S C12S 101.6(11) . . ?
O3S C12S C11S 103.4(10) . . ?
C13S O4S C16S 105.0(9) . . ?
O4S C13S C14S 108.3(9) . . ?
C15S C14S C13S 98.3(10) . . ?
C16S C15S C14S 104.0(10) . . ?
C15S C16S O4S 105.2(9) . . ?
C20S O5S C17S 103.9(11) . . ?
O5S C20S C19S 107.8(9) . . ?
C20S C19S C18S 105.0(8) . . ?
C19S C18S C17S 104.1(10) . . ?
O5S C17S C18S 103.7(11) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        66.05
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         2.072
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.085
_database_code_depnum_ccdc_archive 'CCDC 991923'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_SN-ph-SN

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[Mo2(C15H15N2O2)3]2(SNHCC6H4CSNH) 5.6(C4H8O) 2(C2H6O)'
_chemical_formula_sum            'C124.4 H152.8 Mo4 N14 O19.6 S2'
_chemical_formula_weight         2605.72

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'
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'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.5410(4)
_cell_length_b                   11.7590(4)
_cell_length_c                   24.0969(9)
_cell_angle_alpha                76.162(3)
_cell_angle_beta                 86.324(3)
_cell_angle_gamma                72.438(3)
_cell_volume                     3027.18(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4189
_cell_measurement_theta_min      3.7640
_cell_measurement_theta_max      62.6070

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1329.2
_exptl_absorpt_coefficient_mu    4.228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71941
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0288
_diffrn_standards_number         4952
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21025
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.78
_diffrn_reflns_theta_max         63.26
_reflns_number_total             9667
_reflns_number_gt                7245
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0319P)²+1.0342P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9667
_refine_ls_number_parameters     777
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1271
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.49910(3) 0.57865(3) 0.240017(17) 0.02976(12) Uani 1 1 d . . .
Mo2 Mo 0.64129(3) 0.42067(3) 0.272506(17) 0.02933(12) Uani 1 1 d . . .
N4 N 0.7066(3) 0.4076(4) 0.18631(17) 0.0299(9) Uani 1 1 d . . .
N6 N 0.5317(3) 0.3025(4) 0.27097(18) 0.0313(9) Uani 1 1 d . . .
N2 N 0.7620(4) 0.5234(4) 0.28380(18) 0.0315(9) Uani 1 1 d . . .
N5 N 0.3769(4) 0.4738(4) 0.23488(18) 0.0326(9) Uani 1 1 d . . .
N3 N 0.5471(4) 0.5793(4) 0.15227(17) 0.0307(9) Uani 1 1 d . . .
N1 N 0.6084(4) 0.6960(4) 0.24431(18) 0.0319(9) Uani 1 1 d . . .
N7 N 0.5995(3) 0.4128(4) 0.36106(17) 0.0300(9) Uani 1 1 d . . .
H7A H 0.6418 0.3505 0.3856 0.036 Uiso 1 1 calc R . .
S1 S 0.41557(11) 0.61141(11) 0.33379(5) 0.0349(3) Uani 1 1 d . . .
C1 C 0.7180(4) 0.6445(4) 0.2684(2) 0.0315(11) Uani 1 1 d . . .
H1A H 0.7639 0.6934 0.2744 0.038 Uiso 1 1 calc R . .
C3 C 0.4186(5) 0.3547(5) 0.2530(2) 0.0338(11) Uani 1 1 d . . .
H3A H 0.3678 0.3064 0.2531 0.041 Uiso 1 1 calc R . .
C60 C 0.5734(4) 0.1745(4) 0.2960(2) 0.0306(11) Uani 1 1 d . . .
C2 C 0.6415(5) 0.4911(5) 0.1432(2) 0.0359(12) Uani 1 1 d . . .
H2A H 0.6637 0.4865 0.1058 0.043 Uiso 1 1 calc R . .
C50 C 0.2564(5) 0.5309(5) 0.2129(2) 0.0350(11) Uani 1 1 d . . .
C10 C 0.5632(5) 0.8238(5) 0.2248(2) 0.0326(11) Uani 1 1 d . . .
C20 C 0.8771(4) 0.4693(4) 0.3114(2) 0.0301(11) Uani 1 1 d . . .
C22 C 1.0754(5) 0.4677(5) 0.3387(3) 0.0431(13) Uani 1 1 d . . .
H22A H 1.1308 0.5109 0.3388 0.052 Uiso 1 1 calc R . .
C21 C 0.9639(5) 0.5274(5) 0.3125(3) 0.0421(13) Uani 1 1 d . . .
H21A H 0.9464 0.6103 0.2949 0.051 Uiso 1 1 calc R . .
C11 C 0.6369(5) 0.8988(5) 0.2020(2) 0.0395(12) Uani 1 1 d . . .
H11A H 0.7208 0.8644 0.2017 0.047 Uiso 1 1 calc R . .
C62 C 0.5455(5) -0.0186(5) 0.3489(3) 0.0440(13) Uani 1 1 d . . .
H62A H 0.4942 -0.0629 0.3676 0.053 Uiso 1 1 calc R . .
C64 C 0.7436(5) -0.0094(5) 0.3160(3) 0.0469(14) Uani 1 1 d . . .
H64A H 0.8264 -0.0475 0.3134 0.056 Uiso 1 1 calc R . .
C13 C 0.4624(5) 1.0747(5) 0.1796(3) 0.0424(13) Uani 1 1 d . . .
C5 C 0.5069(4) 0.4960(4) 0.4416(2) 0.0320(11) Uani 1 1 d . . .
C61 C 0.4990(5) 0.1063(5) 0.3256(3) 0.0408(13) Uani 1 1 d . . .
H61A H 0.4170 0.1453 0.3297 0.049 Uiso 1 1 calc R . .
C12 C 0.5865(5) 1.0237(5) 0.1799(3) 0.0430(13) Uani 1 1 d . . .
H12A H 0.6364 1.0727 0.1653 0.052 Uiso 1 1 calc R . .
C63 C 0.6676(5) -0.0770(5) 0.3444(3) 0.0408(13) Uani 1 1 d . . .
C4 C 0.5169(4) 0.4932(5) 0.3801(2) 0.0337(11) Uani 1 1 d . . .
C23 C 1.1058(5) 0.3452(5) 0.3644(2) 0.0392(12) Uani 1 1 d . . .
C65 C 0.6953(5) 0.1146(5) 0.2917(3) 0.0395(12) Uani 1 1 d . . .
H65A H 0.7462 0.1584 0.2721 0.047 Uiso 1 1 calc R . .
C15 C 0.4386(5) 0.8799(5) 0.2244(3) 0.0415(13) Uani 1 1 d . . .
H15A H 0.3876 0.8326 0.2399 0.050 Uiso 1 1 calc R . .
C52 C 0.0749(5) 0.5318(5) 0.1668(3) 0.0434(13) Uani 1 1 d . A .
H52A H 0.0332 0.4909 0.1507 0.052 Uiso 1 1 calc R . .
C14 C 0.3881(5) 1.0037(5) 0.2018(3) 0.0476(15) Uani 1 1 d . . .
H14A H 0.3043 1.0386 0.2016 0.057 Uiso 1 1 calc R . .
C30 C 0.4818(5) 0.6647(5) 0.1036(2) 0.0347(11) Uani 1 1 d . . .
C6 C 0.6101(4) 0.4450(5) 0.4770(2) 0.0355(12) Uani 1 1 d . . .
H6A H 0.6844 0.4077 0.4621 0.043 Uiso 1 1 calc R . .
C31 C 0.4733(5) 0.7864(5) 0.0923(3) 0.0453(14) Uani 1 1 d . . .
H31A H 0.5127 0.8138 0.1166 0.054 Uiso 1 1 calc R . .
C51 C 0.1932(5) 0.4720(5) 0.1874(3) 0.0426(13) Uani 1 1 d . . .
H51A H 0.2306 0.3920 0.1841 0.051 Uiso 1 1 calc R . .
C32 C 0.4082(5) 0.8705(5) 0.0460(3) 0.0476(14) Uani 1 1 d . . .
H32A H 0.4052 0.9526 0.0393 0.057 Uiso 1 1 calc R . .
C45 C 0.9163(5) 0.2816(6) 0.2022(3) 0.0476(14) Uani 1 1 d . . .
H45A H 0.9244 0.3237 0.2291 0.057 Uiso 1 1 calc R . .
C7 C 0.3978(5) 0.5503(5) 0.4658(2) 0.0358(12) Uani 1 1 d . . .
H7B H 0.3281 0.5844 0.4430 0.043 Uiso 1 1 calc R . .
C26 C 1.0191(5) 0.2842(5) 0.3655(3) 0.0448(14) Uani 1 1 d . . .
H26A H 1.0371 0.2015 0.3834 0.054 Uiso 1 1 calc R . .
C24 C 0.9071(5) 0.3455(5) 0.3403(3) 0.0423(13) Uani 1 1 d . . .
H24A H 0.8496 0.3038 0.3426 0.051 Uiso 1 1 calc R . .
C25 C 1.2992(5) 0.3374(6) 0.3976(3) 0.0526(16) Uani 1 1 d . . .
H25A H 1.3713 0.2791 0.4163 0.079 Uiso 1 1 calc R . .
H25B H 1.2632 0.3953 0.4205 0.079 Uiso 1 1 calc R . .
H25C H 1.3198 0.3799 0.3609 0.079 Uiso 1 1 calc R . .
C55 C 0.1992(5) 0.6495(5) 0.2159(3) 0.0438(13) Uani 1 1 d . . .
H55A H 0.2401 0.6907 0.2322 0.053 Uiso 1 1 calc R . .
C33 C 0.3476(6) 0.8323(5) 0.0099(3) 0.0471(14) Uani 1 1 d . . .
C40 C 0.8062(5) 0.3150(5) 0.1729(2) 0.0367(12) Uani 1 1 d . . .
C43 C 1.0034(5) 0.1242(6) 0.1502(3) 0.0552(17) Uani 1 1 d . . .
C54 C 0.0824(5) 0.7098(5) 0.1953(3) 0.0483(15) Uani 1 1 d . A .
H54A H 0.0457 0.7902 0.1982 0.058 Uiso 1 1 calc R . .
C35 C 0.4215(8) 0.6276(6) 0.0668(3) 0.066(2) Uani 1 1 d . . .
H35A H 0.4252 0.5453 0.0731 0.080 Uiso 1 1 calc R . .
C41 C 0.7987(5) 0.2527(6) 0.1316(3) 0.0467(14) Uani 1 1 d . . .
H41A H 0.7264 0.2743 0.1113 0.056 Uiso 1 1 calc R . .
C42 C 0.8971(6) 0.1585(6) 0.1198(3) 0.0549(16) Uani 1 1 d . . .
H42A H 0.8906 0.1192 0.0915 0.066 Uiso 1 1 calc R . .
C44 C 1.0130(5) 0.1872(7) 0.1916(3) 0.0594(18) Uani 1 1 d . . .
H44A H 1.0852 0.1650 0.2121 0.071 Uiso 1 1 calc R . .
C34 C 0.3559(9) 0.7107(7) 0.0209(3) 0.082(3) Uani 1 1 d . . .
H34A H 0.3162 0.6833 -0.0033 0.098 Uiso 1 1 calc R . .
C16 C 0.4763(7) 1.2736(6) 0.1308(4) 0.066(2) Uani 1 1 d . . .
H16A H 0.4258 1.3566 0.1182 0.099 Uiso 1 1 calc R . .
H16B H 0.5155 1.2441 0.0985 0.099 Uiso 1 1 calc R . .
H16C H 0.5367 1.2709 0.1571 0.099 Uiso 1 1 calc R . .
C36 C 0.2713(7) 1.0321(6) -0.0496(3) 0.0649(19) Uani 1 1 d . . .
H36A H 0.2198 1.0736 -0.0826 0.097 Uiso 1 1 calc R . .
H36B H 0.3509 1.0415 -0.0576 0.097 Uiso 1 1 calc R . .
H36C H 0.2376 1.0669 -0.0178 0.097 Uiso 1 1 calc R . .
C46 C 1.1000(8) -0.0267(8) 0.0990(4) 0.088(3) Uani 1 1 d . . .
H46A H 1.1745 -0.0910 0.0986 0.131 Uiso 1 1 calc R . .
H46B H 1.0896 0.0327 0.0632 0.131 Uiso 1 1 calc R . .
H46C H 1.0330 -0.0607 0.1047 0.131 Uiso 1 1 calc R . .
C67 C 0.6511(7) -0.2709(6) 0.3958(3) 0.0626(18) Uani 1 1 d . . .
H67A H 0.7006 -0.3539 0.4094 0.094 Uiso 1 1 calc R . .
H67B H 0.5896 -0.2690 0.3703 0.094 Uiso 1 1 calc R . .
H67C H 0.6133 -0.2384 0.4276 0.094 Uiso 1 1 calc R . .
O2 O 1.2151(3) 0.2752(4) 0.3903(2) 0.0525(11) Uani 1 1 d . . .
O1 O 0.4036(4) 1.1985(3) 0.1585(2) 0.0556(12) Uani 1 1 d . . .
O3 O 0.2793(5) 0.9066(4) -0.0362(2) 0.0671(14) Uani 1 1 d . . .
O4 O 1.1040(4) 0.0303(5) 0.1437(3) 0.0821(17) Uani 1 1 d . . .
O6 O 0.7246(4) -0.1991(3) 0.3664(2) 0.0534(11) Uani 1 1 d . . .
C53 C 0.0198(5) 0.6510(5) 0.1703(3) 0.0414(13) Uani 1 1 d D . .
O5 O -0.0881(12) 0.7137(12) 0.1381(8) 0.016(4) Uiso 0.215(16) 1 d PD A 1
C56 C -0.156(3) 0.648(3) 0.1210(17) 0.049(10) Uiso 0.215(16) 1 d PD A 1
H56A H -0.2362 0.7002 0.1103 0.073 Uiso 0.215(16) 1 calc PR A 1
H56B H -0.1600 0.5803 0.1519 0.073 Uiso 0.215(16) 1 calc PR A 1
H56C H -0.1172 0.6165 0.0888 0.073 Uiso 0.215(16) 1 calc PR A 1
O15 O -0.0996(5) 0.7191(5) 0.1564(4) 0.0426(17) Uiso 0.785(16) 1 d PD A 2
C156 C -0.1702(7) 0.6545(8) 0.1367(4) 0.039(2) Uiso 0.785(16) 1 d PD A 2
H15B H -0.2487 0.7099 0.1241 0.059 Uiso 0.785(16) 1 calc PR A 2
H15C H -0.1796 0.5887 0.1673 0.059 Uiso 0.785(16) 1 calc PR A 2
H15D H -0.1293 0.6218 0.1054 0.059 Uiso 0.785(16) 1 calc PR A 2
C22S C 1.0599(9) 0.3957(10) 0.5189(6) 0.107(4) Uani 1 1 d . . .
C21S C 1.1168(18) 0.4839(15) 0.5052(8) 0.147(7) Uani 1 1 d . . .
O6S O 1.0590(18) 0.585(2) 0.4923(15) 0.399(18) Uani 1 1 d . . .
O2S O 0.7251(4) 0.1755(4) 0.4489(3) 0.0735(15) Uani 1 1 d D . .
C5S C 0.6282(7) 0.1306(8) 0.4737(6) 0.110(4) Uani 1 1 d D . .
H5SA H 0.5712 0.1383 0.4442 0.132 Uiso 1 1 calc R . .
H5SB H 0.5855 0.1781 0.5006 0.132 Uiso 1 1 calc R . .
C6S C 0.6769(8) 0.0036(9) 0.5028(5) 0.108(4) Uani 1 1 d D . .
H6SA H 0.6271 -0.0443 0.4951 0.129 Uiso 1 1 calc R . .
H6SB H 0.6798 -0.0046 0.5437 0.129 Uiso 1 1 calc R . .
C7S C 0.7991(8) -0.0376(7) 0.4804(4) 0.083(3) Uani 1 1 d D . .
H7SA H 0.8013 -0.0905 0.4548 0.100 Uiso 1 1 calc R . .
H7SB H 0.8566 -0.0826 0.5114 0.100 Uiso 1 1 calc R . .
C8S C 0.8293(7) 0.0765(6) 0.4489(4) 0.072(2) Uani 1 1 d D . .
H8SA H 0.8962 0.0866 0.4677 0.087 Uiso 1 1 calc R . .
H8SB H 0.8530 0.0713 0.4100 0.087 Uiso 1 1 calc R . .
O1S O 0.076(6) 0.965(4) 0.3166(15) 0.171(6) Uiso 0.215(16) 1 d PD A 1
C1S C 0.083(4) 0.972(3) 0.3759(17) 0.062(12) Uiso 0.215(16) 1 d PD A 1
C2S C 0.142(7) 0.847(4) 0.4047(18) 0.12(3) Uani 0.215(16) 1 d PD A 1
C3S C 0.101(7) 0.771(3) 0.374(2) 0.11(3) Uiso 0.215(16) 1 d PD A 1
C4S C 0.062(6) 0.849(4) 0.315(2) 0.17(4) Uani 0.215(16) 1 d PD A 1
O5S O 0.1832(14) 0.9661(13) 0.3357(6) 0.171(6) Uiso 0.785(16) 1 d PD A 2
C17S C 0.1313(18) 0.9613(11) 0.3931(5) 0.101(5) Uani 0.785(16) 1 d PD A 2
C18S C 0.108(3) 0.8459(15) 0.4073(8) 0.162(14) Uani 0.785(16) 1 d PD A 2
C19S C 0.0910(11) 0.8097(12) 0.3548(7) 0.083(4) Uani 0.785(16) 1 d PD A 2
C20S C 0.1152(12) 0.9088(13) 0.3061(5) 0.088(4) Uani 0.785(16) 1 d PD A 2
O3S O 0.218(4) 1.270(3) 0.049(2) 0.241(16) Uiso 0.30 1 d PD B 1
C9S C 0.123(3) 1.370(4) 0.0642(16) 0.119(8) Uiso 0.30 1 d PD B 1
C10S C 0.101(5) 1.463(6) 0.011(3) 0.42(10) Uiso 0.30 1 d PD B 1
C11S C 0.224(5) 1.454(3) -0.012(2) 0.149(12) Uiso 0.30 1 d PD B 1
C12S C 0.294(3) 1.319(4) 0.008(2) 0.119(9) Uiso 0.30 1 d PD B 1
O4S O 0.099(6) 1.526(5) -0.004(4) 0.241(16) Uiso 0.20 1 d PD . 2
C13S C 0.180(4) 1.406(6) 0.022(3) 0.119(8) Uiso 0.20 1 d PD . 2
C14S C 0.116(6) 1.323(4) 0.014(4) 0.20(3) Uiso 0.20 1 d PD . 2
C15S C -0.013(5) 1.386(6) 0.018(3) 0.149(12) Uiso 0.20 1 d PD . 2
C16S C -0.023(5) 1.520(5) -0.003(4) 0.119(9) Uiso 0.20 1 d PD . 2
O8S O 0.276(3) 1.304(3) 0.026(3) 0.241(16) Uiso 0.30 1 d PD C 3
C25S C 0.271(3) 1.432(4) 0.015(2) 0.119(8) Uiso 0.30 1 d PD C 3
C26S C 0.147(4) 1.498(3) 0.022(3) 0.20(3) Uiso 0.30 1 d PD C 3
C27S C 0.070(3) 1.421(4) 0.016(3) 0.149(12) Uiso 0.30 1 d PD C 3
C28S C 0.156(4) 1.293(3) 0.036(2) 0.119(9) Uiso 0.30 1 d PD C 3


_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 2.0943(5) . ?
Mo1 N3 2.150(4) . ?
Mo1 N1 2.155(4) . ?
Mo1 N5 2.160(4) . ?
Mo1 S1 2.4692(13) . ?
Mo2 N7 2.144(4) . ?
Mo2 N6 2.150(4) . ?
Mo2 N2 2.166(4) . ?
Mo2 N4 2.188(4) . ?
N4 C2 1.333(7) . ?
N4 C40 1.407(7) . ?
N6 C3 1.316(7) . ?
N6 C60 1.424(6) . ?
N2 C1 1.327(6) . ?
N2 C20 1.419(6) . ?
N5 C3 1.309(7) . ?
N5 C50 1.424(7) . ?
N3 C2 1.306(7) . ?
N3 C30 1.431(7) . ?
N1 C1 1.329(7) . ?
N1 C10 1.405(7) . ?
N7 C4 1.272(7) . ?
N7 H7A 0.8600 . ?
S1 C4 1.729(5) . ?
C1 H1A 0.9300 . ?
C3 H3A 0.9300 . ?
C60 C65 1.380(8) . ?
C60 C61 1.396(8) . ?
C2 H2A 0.9300 . ?
C50 C55 1.369(8) . ?
C50 C51 1.397(8) . ?
C10 C15 1.389(8) . ?
C10 C11 1.401(8) . ?
C20 C21 1.378(8) . ?
C20 C24 1.402(8) . ?
C22 C23 1.370(8) . ?
C22 C21 1.377(8) . ?
C22 H22A 0.9300 . ?
C21 H21A 0.9300 . ?
C11 C12 1.390(8) . ?
C11 H11A 0.9300 . ?
C62 C63 1.379(9) . ?
C62 C61 1.389(8) . ?
C62 H62A 0.9300 . ?
C64 C65 1.386(8) . ?
C64 C63 1.397(9) . ?
C64 H64A 0.9300 . ?
C13 C14 1.370(8) . ?
C13 C12 1.376(8) . ?
C13 O1 1.390(7) . ?
C5 C7 1.391(7) . ?
C5 C6 1.400(7) . ?
C5 C4 1.486(8) . ?
C61 H61A 0.9300 . ?
C12 H12A 0.9300 . ?
C63 O6 1.373(7) . ?
C23 O2 1.374(7) . ?
C23 C26 1.392(8) . ?
C65 H65A 0.9300 . ?
C15 C14 1.380(8) . ?
C15 H15A 0.9300 . ?
C52 C53 1.374(8) . ?
C52 C51 1.395(8) . ?
C52 H52A 0.9300 . ?
C14 H14A 0.9300 . ?
C30 C31 1.366(8) . ?
C30 C35 1.381(9) . ?
C6 C7 1.389(8) 2_666 ?
C6 H6A 0.9300 . ?
C31 C32 1.385(8) . ?
C31 H31A 0.9300 . ?
C51 H51A 0.9300 . ?
C32 C33 1.379(9) . ?
C32 H32A 0.9300 . ?
C45 C44 1.376(9) . ?
C45 C40 1.395(8) . ?
C45 H45A 0.9300 . ?
C7 C6 1.389(8) 2_666 ?
C7 H7B 0.9300 . ?
C26 C24 1.374(8) . ?
C26 H26A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 O2 1.421(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C55 C54 1.380(8) . ?
C55 H55A 0.9300 . ?
C33 O3 1.362(7) . ?
C33 C34 1.366(10) . ?
C40 C41 1.391(9) . ?
C43 O4 1.369(8) . ?
C43 C42 1.372(10) . ?
C43 C44 1.406(10) . ?
C54 C53 1.385(9) . ?
C54 H54A 0.9300 . ?
C35 C34 1.377(10) . ?
C35 H35A 0.9300 . ?
C41 C42 1.394(9) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C44 H44A 0.9300 . ?
C34 H34A 0.9300 . ?
C16 O1 1.423(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C36 O3 1.409(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C46 O4 1.410(11) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C67 O6 1.415(8) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C53 O15 1.384(7) . ?
C53 O5 1.412(13) . ?
O5 C56 1.394(17) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
O15 C156 1.436(9) . ?
C156 H15B 0.9600 . ?
C156 H15C 0.9600 . ?
C156 H15D 0.9600 . ?
C22S O6S 1.35(2) 2_766 ?
C22S C21S 1.35(2) . ?
C21S O6S 1.15(3) . ?
O6S C22S 1.35(2) 2_766 ?
O2S C8S 1.399(8) . ?
O2S C5S 1.415(10) . ?
C5S C6S 1.442(11) . ?
C5S H5SA 0.9700 . ?
C5S H5SB 0.9700 . ?
C6S C7S 1.459(12) . ?
C6S H6SA 0.9700 . ?
C6S H6SB 0.9700 . ?
C7S C8S 1.503(10) . ?
C7S H7SA 0.9700 . ?
C7S H7SB 0.9700 . ?
C8S H8SA 0.9700 . ?
C8S H8SB 0.9700 . ?
O1S C4S 1.429(19) . ?
O1S C1S 1.458(19) . ?
C1S C2S 1.44(2) . ?
C2S C3S 1.47(2) . ?
C3S C4S 1.51(2) . ?
O5S C17S 1.469(14) . ?
O5S C20S 1.483(15) . ?
C17S C18S 1.422(17) . ?
C18S C19S 1.469(18) . ?
C19S C20S 1.522(16) . ?
O3S C12S 1.425(19) . ?
O3S C9S 1.445(19) . ?
C9S C10S 1.45(2) . ?
C10S C11S 1.48(2) . ?
C11S C12S 1.52(2) . ?
O4S C16S 1.15(11) 2_585 ?
O4S C15S 1.19(7) 2_585 ?
O4S C16S 1.421(19) . ?
O4S C13S 1.45(2) . ?
C13S C14S 1.44(2) . ?
C13S C16S 1.79(9) 2_585 ?
C14S C15S 1.47(2) . ?
C14S C16S 1.80(9) 2_585 ?
C15S O4S 1.19(7) 2_585 ?
C15S C16S 1.26(11) 2_585 ?
C15S C16S 1.51(2) . ?
C16S C16S 0.59(8) 2_585 ?
C16S O4S 1.15(11) 2_585 ?
C16S C15S 1.26(11) 2_585 ?
C16S C13S 1.79(9) 2_585 ?
C16S C14S 1.80(9) 2_585 ?
O8S C28S 1.424(19) . ?
O8S C25S 1.442(19) . ?
C25S C26S 1.43(2) . ?
C26S C27S 1.48(2) . ?
C27S C28S 1.51(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo2 Mo1 N3 94.08(11) . . ?
Mo2 Mo1 N1 91.89(11) . . ?
N3 Mo1 N1 91.75(16) . . ?
Mo2 Mo1 N5 92.54(10) . . ?
N3 Mo1 N5 89.11(16) . . ?
N1 Mo1 N5 175.41(15) . . ?
Mo2 Mo1 S1 95.99(3) . . ?
N3 Mo1 S1 169.92(11) . . ?
N1 Mo1 S1 87.56(12) . . ?
N5 Mo1 S1 90.80(12) . . ?
Mo1 Mo2 N7 96.52(11) . . ?
Mo1 Mo2 N6 92.37(10) . . ?
N7 Mo2 N6 89.79(16) . . ?
Mo1 Mo2 N2 93.49(10) . . ?
N7 Mo2 N2 85.37(16) . . ?
N6 Mo2 N2 172.78(15) . . ?
Mo1 Mo2 N4 91.39(10) . . ?
N7 Mo2 N4 172.05(15) . . ?
N6 Mo2 N4 90.75(16) . . ?
N2 Mo2 N4 93.31(16) . . ?
C2 N4 C40 117.8(4) . . ?
C2 N4 Mo2 116.5(3) . . ?
C40 N4 Mo2 125.6(3) . . ?
C3 N6 C60 120.5(4) . . ?
C3 N6 Mo2 117.5(3) . . ?
C60 N6 Mo2 121.4(3) . . ?
C1 N2 C20 119.6(4) . . ?
C1 N2 Mo2 116.2(3) . . ?
C20 N2 Mo2 123.9(3) . . ?
C3 N5 C50 121.1(4) . . ?
C3 N5 Mo1 117.0(3) . . ?
C50 N5 Mo1 121.9(3) . . ?
C2 N3 C30 117.8(4) . . ?
C2 N3 Mo1 116.6(3) . . ?
C30 N3 Mo1 125.5(3) . . ?
C1 N1 C10 120.8(4) . . ?
C1 N1 Mo1 118.1(3) . . ?
C10 N1 Mo1 121.1(3) . . ?
C4 N7 Mo2 125.1(3) . . ?
C4 N7 H7A 117.5 . . ?
Mo2 N7 H7A 117.5 . . ?
C4 S1 Mo1 101.48(19) . . ?
N2 C1 N1 119.9(5) . . ?
N2 C1 H1A 120.0 . . ?
N1 C1 H1A 120.0 . . ?
N5 C3 N6 120.6(5) . . ?
N5 C3 H3A 119.7 . . ?
N6 C3 H3A 119.7 . . ?
C65 C60 C61 118.0(5) . . ?
C65 C60 N6 118.0(5) . . ?
C61 C60 N6 124.1(4) . . ?
N3 C2 N4 121.4(5) . . ?
N3 C2 H2A 119.3 . . ?
N4 C2 H2A 119.3 . . ?
C55 C50 C51 117.8(5) . . ?
C55 C50 N5 119.1(5) . . ?
C51 C50 N5 123.1(5) . . ?
C15 C10 C11 117.2(5) . . ?
C15 C10 N1 119.4(5) . . ?
C11 C10 N1 123.4(4) . . ?
C21 C20 C24 116.0(5) . . ?
C21 C20 N2 125.9(5) . . ?
C24 C20 N2 118.1(4) . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C22 C21 C20 122.6(5) . . ?
C22 C21 H21A 118.7 . . ?
C20 C21 H21A 118.7 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C63 C62 C61 120.1(5) . . ?
C63 C62 H62A 119.9 . . ?
C61 C62 H62A 119.9 . . ?
C65 C64 C63 119.8(5) . . ?
C65 C64 H64A 120.1 . . ?
C63 C64 H64A 120.1 . . ?
C14 C13 C12 120.6(5) . . ?
C14 C13 O1 115.5(5) . . ?
C12 C13 O1 124.0(5) . . ?
C7 C5 C6 117.7(5) . . ?
C7 C5 C4 122.2(5) . . ?
C6 C5 C4 120.1(4) . . ?
C62 C61 C60 121.1(5) . . ?
C62 C61 H61A 119.4 . . ?
C60 C61 H61A 119.4 . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
O6 C63 C62 125.6(5) . . ?
O6 C63 C64 115.0(5) . . ?
C62 C63 C64 119.3(5) . . ?
N7 C4 C5 122.7(4) . . ?
N7 C4 S1 120.5(4) . . ?
C5 C4 S1 116.6(4) . . ?
C22 C23 O2 126.0(5) . . ?
C22 C23 C26 118.3(5) . . ?
O2 C23 C26 115.7(5) . . ?
C60 C65 C64 121.6(5) . . ?
C60 C65 H65A 119.2 . . ?
C64 C65 H65A 119.2 . . ?
C14 C15 C10 122.0(5) . . ?
C14 C15 H15A 119.0 . . ?
C10 C15 H15A 119.0 . . ?
C53 C52 C51 120.1(5) . . ?
C53 C52 H52A 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 H14A 120.2 . . ?
C15 C14 H14A 120.2 . . ?
C31 C30 C35 117.2(5) . . ?
C31 C30 N3 121.7(5) . . ?
C35 C30 N3 121.0(5) . . ?
C7 C6 C5 120.5(5) 2_666 . ?
C7 C6 H6A 119.8 2_666 . ?
C5 C6 H6A 119.8 . . ?
C30 C31 C32 122.3(6) . . ?
C30 C31 H31A 118.9 . . ?
C32 C31 H31A 118.9 . . ?
C52 C51 C50 120.9(5) . . ?
C52 C51 H51A 119.6 . . ?
C50 C51 H51A 119.6 . . ?
C33 C32 C31 119.9(6) . . ?
C33 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C44 C45 C40 120.8(6) . . ?
C44 C45 H45A 119.6 . . ?
C40 C45 H45A 119.6 . . ?
C6 C7 C5 121.8(5) 2_666 . ?
C6 C7 H7B 119.1 2_666 . ?
C5 C7 H7B 119.1 . . ?
C24 C26 C23 120.4(5) . . ?
C24 C26 H26A 119.8 . . ?
C23 C26 H26A 119.8 . . ?
C26 C24 C20 121.9(5) . . ?
C26 C24 H24A 119.1 . . ?
C20 C24 H24A 119.1 . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C50 C55 C54 121.8(5) . . ?
C50 C55 H55A 119.1 . . ?
C54 C55 H55A 119.1 . . ?
O3 C33 C34 116.7(6) . . ?
O3 C33 C32 125.1(5) . . ?
C34 C33 C32 118.1(5) . . ?
C41 C40 C45 118.0(5) . . ?
C41 C40 N4 122.1(5) . . ?
C45 C40 N4 119.9(5) . . ?
O4 C43 C42 124.7(7) . . ?
O4 C43 C44 115.9(6) . . ?
C42 C43 C44 119.4(6) . . ?
C55 C54 C53 120.3(5) . . ?
C55 C54 H54A 119.9 . . ?
C53 C54 H54A 119.9 . . ?
C34 C35 C30 120.9(6) . . ?
C34 C35 H35A 119.6 . . ?
C30 C35 H35A 119.6 . . ?
C40 C41 C42 121.5(6) . . ?
C40 C41 H41A 119.2 . . ?
C42 C41 H41A 119.2 . . ?
C43 C42 C41 119.8(6) . . ?
C43 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C45 C44 C43 120.4(6) . . ?
C45 C44 H44A 119.8 . . ?
C43 C44 H44A 119.8 . . ?
C33 C34 C35 121.6(6) . . ?
C33 C34 H34A 119.2 . . ?
C35 C34 H34A 119.2 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C36 H36A 109.5 . . ?
O3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C46 H46A 109.5 . . ?
O4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O6 C67 H67A 109.5 . . ?
O6 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O6 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C23 O2 C25 117.3(4) . . ?
C13 O1 C16 117.2(5) . . ?
C33 O3 C36 118.2(5) . . ?
C43 O4 C46 116.6(6) . . ?
C63 O6 C67 116.9(5) . . ?
C52 C53 O15 127.0(6) . . ?
C52 C53 C54 119.2(5) . . ?
O15 C53 C54 113.5(5) . . ?
C52 C53 O5 116.7(8) . . ?
O15 C53 O5 19.2(7) . . ?
C54 C53 O5 122.9(7) . . ?
C56 O5 C53 119.8(14) . . ?
O5 C56 H56A 109.5 . . ?
O5 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O5 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 O15 C156 114.4(6) . . ?
O15 C156 H15B 109.5 . . ?
O15 C156 H15C 109.5 . . ?
H15B C156 H15C 109.5 . . ?
O15 C156 H15D 109.5 . . ?
H15B C156 H15D 109.5 . . ?
H15C C156 H15D 109.5 . . ?
O6S C22S C21S 123.9(15) 2_766 . ?
O6S C21S C22S 119(2) . . ?
C21S O6S C22S 116(2) . 2_766 ?
C8S O2S C5S 109.2(6) . . ?
O2S C5S C6S 108.9(7) . . ?
O2S C5S H5SA 109.9 . . ?
C6S C5S H5SA 109.9 . . ?
O2S C5S H5SB 109.9 . . ?
C6S C5S H5SB 109.9 . . ?
H5SA C5S H5SB 108.3 . . ?
C5S C6S C7S 105.9(7) . . ?
C5S C6S H6SA 110.6 . . ?
C7S C6S H6SA 110.6 . . ?
C5S C6S H6SB 110.6 . . ?
C7S C6S H6SB 110.6 . . ?
H6SA C6S H6SB 108.7 . . ?
C6S C7S C8S 106.0(6) . . ?
C6S C7S H7SA 110.5 . . ?
C8S C7S H7SA 110.5 . . ?
C6S C7S H7SB 110.5 . . ?
C8S C7S H7SB 110.5 . . ?
H7SA C7S H7SB 108.7 . . ?
O2S C8S C7S 107.2(6) . . ?
O2S C8S H8SA 110.3 . . ?
C7S C8S H8SA 110.3 . . ?
O2S C8S H8SB 110.3 . . ?
C7S C8S H8SB 110.3 . . ?
H8SA C8S H8SB 108.5 . . ?
C4S O1S C1S 109(2) . . ?
C2S C1S O1S 103.5(19) . . ?
C1S C2S C3S 105(2) . . ?
C2S C3S C4S 106.9(17) . . ?
O1S C4S C3S 103.6(16) . . ?
C17S O5S C20S 106.0(11) . . ?
C18S C17S O5S 103.1(11) . . ?
C17S C18S C19S 109.7(14) . . ?
C18S C19S C20S 105.3(11) . . ?
O5S C20S C19S 101.8(10) . . ?
C12S O3S C9S 108.5(19) . . ?
O3S C9S C10S 103(2) . . ?
C9S C10S C11S 104(2) . . ?
C10S C11S C12S 104.0(19) . . ?
O3S C12S C11S 104.9(16) . . ?
C16S O4S C15S 80(6) 2_585 2_585 ?
C16S O4S C16S 24(4) 2_585 . ?
C15S O4S C16S 57(5) 2_585 . ?
C16S O4S C13S 86(4) 2_585 . ?
C15S O4S C13S 165(7) 2_585 . ?
C16S O4S C13S 110(2) . . ?
C14S C13S O4S 104(2) . . ?
C14S C13S C16S 67(4) . 2_585 ?
O4S C13S C16S 40(3) . 2_585 ?
C13S C14S C15S 106(2) . . ?
C13S C14S C16S 66(4) . 2_585 ?
C15S C14S C16S 44(4) . 2_585 ?
O4S C15S C16S 71(5) 2_585 2_585 ?
O4S C15S C14S 150(7) 2_585 . ?
C16S C15S C14S 82(4) 2_585 . ?
O4S C15S C16S 49(5) 2_585 . ?
C16S C15S C16S 22(4) 2_585 . ?
C14S C15S C16S 105(2) . . ?
C16S C16S O4S 105(10) 2_585 2_585 ?
C16S C16S C15S 103(10) 2_585 2_585 ?
O4S C16S C15S 151(7) 2_585 2_585 ?
C16S C16S O4S 51(10) 2_585 . ?
O4S C16S O4S 156(4) 2_585 . ?
C15S C16S O4S 52(4) 2_585 . ?
C16S C16S C15S 54(10) 2_585 . ?
O4S C16S C15S 51(4) 2_585 . ?
C15S C16S C15S 158(4) 2_585 . ?
O4S C16S C15S 105.4(17) . . ?
C16S C16S C13S 157(10) 2_585 2_585 ?
O4S C16S C13S 54(4) 2_585 2_585 ?
C15S C16S C13S 98(5) 2_585 2_585 ?
O4S C16S C13S 149(4) . 2_585 ?
C15S C16S C13S 105(4) . 2_585 ?
C16S C16S C14S 155(10) 2_585 2_585 ?
O4S C16S C14S 99(5) 2_585 2_585 ?
C15S C16S C14S 54(3) 2_585 2_585 ?
O4S C16S C14S 105(4) . 2_585 ?
C15S C16S C14S 148(4) . 2_585 ?
C13S C16S C14S 47(2) 2_585 2_585 ?
C28S O8S C25S 110.0(17) . . ?
C26S C25S O8S 105.8(17) . . ?
C25S C26S C27S 108(2) . . ?
C26S C27S C28S 101.9(19) . . ?
O8S C28S C27S 106.1(18) . . ?

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
N3 Mo1 Mo2 N7 -179.83(16) . . . . ?
N1 Mo1 Mo2 N7 88.29(16) . . . . ?
N5 Mo1 Mo2 N7 -90.54(16) . . . . ?
S1 Mo1 Mo2 N7 0.54(12) . . . . ?
N3 Mo1 Mo2 N6 -89.77(16) . . . . ?
N1 Mo1 Mo2 N6 178.35(16) . . . . ?
N5 Mo1 Mo2 N6 -0.48(16) . . . . ?
S1 Mo1 Mo2 N6 90.60(12) . . . . ?
N3 Mo1 Mo2 N2 94.44(16) . . . . ?
N1 Mo1 Mo2 N2 2.55(16) . . . . ?
N5 Mo1 Mo2 N2 -176.27(16) . . . . ?
S1 Mo1 Mo2 N2 -85.19(12) . . . . ?
N3 Mo1 Mo2 N4 1.04(16) . . . . ?
N1 Mo1 Mo2 N4 -90.85(16) . . . . ?
N5 Mo1 Mo2 N4 90.33(16) . . . . ?
S1 Mo1 Mo2 N4 -178.60(11) . . . . ?
Mo1 Mo2 N4 C2 -2.5(4) . . . . ?
N7 Mo2 N4 C2 -176.3(10) . . . . ?
N6 Mo2 N4 C2 89.9(4) . . . . ?
N2 Mo2 N4 C2 -96.1(4) . . . . ?
Mo1 Mo2 N4 C40 -178.5(4) . . . . ?
N7 Mo2 N4 C40 7.8(14) . . . . ?
N6 Mo2 N4 C40 -86.1(4) . . . . ?
N2 Mo2 N4 C40 88.0(4) . . . . ?
Mo1 Mo2 N6 C3 -0.7(4) . . . . ?
N7 Mo2 N6 C3 95.8(4) . . . . ?
N2 Mo2 N6 C3 143.6(11) . . . . ?
N4 Mo2 N6 C3 -92.2(4) . . . . ?
Mo1 Mo2 N6 C60 -171.8(4) . . . . ?
N7 Mo2 N6 C60 -75.3(4) . . . . ?
N2 Mo2 N6 C60 -27.5(14) . . . . ?
N4 Mo2 N6 C60 96.7(4) . . . . ?
Mo1 Mo2 N2 C1 -0.4(4) . . . . ?
N7 Mo2 N2 C1 -96.7(4) . . . . ?
N6 Mo2 N2 C1 -144.8(11) . . . . ?
N4 Mo2 N2 C1 91.2(4) . . . . ?
Mo1 Mo2 N2 C20 173.0(4) . . . . ?
N7 Mo2 N2 C20 76.8(4) . . . . ?
N6 Mo2 N2 C20 28.7(14) . . . . ?
N4 Mo2 N2 C20 -95.4(4) . . . . ?
Mo2 Mo1 N5 C3 1.9(4) . . . . ?
N3 Mo1 N5 C3 95.9(4) . . . . ?
N1 Mo1 N5 C3 -163.3(19) . . . . ?
S1 Mo1 N5 C3 -94.1(4) . . . . ?
Mo2 Mo1 N5 C50 -178.1(4) . . . . ?
N3 Mo1 N5 C50 -84.1(4) . . . . ?
N1 Mo1 N5 C50 17(2) . . . . ?
S1 Mo1 N5 C50 85.8(4) . . . . ?
Mo2 Mo1 N3 C2 0.1(4) . . . . ?
N1 Mo1 N3 C2 92.1(4) . . . . ?
N5 Mo1 N3 C2 -92.4(4) . . . . ?
S1 Mo1 N3 C2 178.0(5) . . . . ?
Mo2 Mo1 N3 C30 177.4(4) . . . . ?
N1 Mo1 N3 C30 -90.6(4) . . . . ?
N5 Mo1 N3 C30 84.9(4) . . . . ?
S1 Mo1 N3 C30 -4.7(10) . . . . ?
Mo2 Mo1 N1 C1 -5.7(4) . . . . ?
N3 Mo1 N1 C1 -99.8(4) . . . . ?
N5 Mo1 N1 C1 159.4(19) . . . . ?
S1 Mo1 N1 C1 90.2(4) . . . . ?
Mo2 Mo1 N1 C10 177.3(4) . . . . ?
N3 Mo1 N1 C10 83.1(4) . . . . ?
N5 Mo1 N1 C10 -18(2) . . . . ?
S1 Mo1 N1 C10 -86.8(4) . . . . ?
Mo1 Mo2 N7 C4 -5.0(4) . . . . ?
N6 Mo2 N7 C4 -97.4(4) . . . . ?
N2 Mo2 N7 C4 88.0(4) . . . . ?
N4 Mo2 N7 C4 168.7(10) . . . . ?
Mo2 Mo1 S1 C4 2.13(18) . . . . ?
N3 Mo1 S1 C4 -175.8(7) . . . . ?
N1 Mo1 S1 C4 -89.5(2) . . . . ?
N5 Mo1 S1 C4 94.8(2) . . . . ?
C20 N2 C1 N1 -177.7(4) . . . . ?
Mo2 N2 C1 N1 -3.9(6) . . . . ?
C10 N1 C1 N2 -176.4(5) . . . . ?
Mo1 N1 C1 N2 6.6(6) . . . . ?
C50 N5 C3 N6 177.1(5) . . . . ?
Mo1 N5 C3 N6 -2.9(6) . . . . ?
C60 N6 C3 N5 173.6(5) . . . . ?
Mo2 N6 C3 N5 2.4(6) . . . . ?
C3 N6 C60 C65 152.6(5) . . . . ?
Mo2 N6 C60 C65 -36.6(6) . . . . ?
C3 N6 C60 C61 -28.7(8) . . . . ?
Mo2 N6 C60 C61 142.2(4) . . . . ?
C30 N3 C2 N4 -179.7(5) . . . . ?
Mo1 N3 C2 N4 -2.1(7) . . . . ?
C40 N4 C2 N3 179.4(5) . . . . ?
Mo2 N4 C2 N3 3.2(6) . . . . ?
C3 N5 C50 C55 154.0(5) . . . . ?
Mo1 N5 C50 C55 -26.0(7) . . . . ?
C3 N5 C50 C51 -27.0(8) . . . . ?
Mo1 N5 C50 C51 153.0(5) . . . . ?
C1 N1 C10 C15 -150.8(5) . . . . ?
Mo1 N1 C10 C15 26.1(7) . . . . ?
C1 N1 C10 C11 33.2(8) . . . . ?
Mo1 N1 C10 C11 -149.9(4) . . . . ?
C1 N2 C20 C21 -16.5(8) . . . . ?
Mo2 N2 C20 C21 170.2(4) . . . . ?
C1 N2 C20 C24 163.5(5) . . . . ?
Mo2 N2 C20 C24 -9.8(7) . . . . ?
C23 C22 C21 C20 0.9(10) . . . . ?
C24 C20 C21 C22 2.2(9) . . . . ?
N2 C20 C21 C22 -177.8(5) . . . . ?
C15 C10 C11 C12 -0.3(8) . . . . ?
N1 C10 C11 C12 175.8(5) . . . . ?
C63 C62 C61 C60 1.7(9) . . . . ?
C65 C60 C61 C62 -1.4(8) . . . . ?
N6 C60 C61 C62 179.8(5) . . . . ?
C14 C13 C12 C11 1.0(10) . . . . ?
O1 C13 C12 C11 179.9(6) . . . . ?
C10 C11 C12 C13 -0.8(9) . . . . ?
C61 C62 C63 O6 178.8(6) . . . . ?
C61 C62 C63 C64 -0.3(9) . . . . ?
C65 C64 C63 O6 179.5(5) . . . . ?
C65 C64 C63 C62 -1.3(9) . . . . ?
Mo2 N7 C4 C5 -168.0(4) . . . . ?
Mo2 N7 C4 S1 7.9(6) . . . . ?
C7 C5 C4 N7 -155.7(5) . . . . ?
C6 C5 C4 N7 25.6(8) . . . . ?
C7 C5 C4 S1 28.2(7) . . . . ?
C6 C5 C4 S1 -150.4(4) . . . . ?
Mo1 S1 C4 N7 -6.0(5) . . . . ?
Mo1 S1 C4 C5 170.1(3) . . . . ?
C21 C22 C23 O2 178.1(6) . . . . ?
C21 C22 C23 C26 -2.7(9) . . . . ?
C61 C60 C65 C64 -0.2(8) . . . . ?
N6 C60 C65 C64 178.6(5) . . . . ?
C63 C64 C65 C60 1.6(9) . . . . ?
C11 C10 C15 C14 1.2(9) . . . . ?
N1 C10 C15 C14 -175.0(6) . . . . ?
C12 C13 C14 C15 -0.1(10) . . . . ?
O1 C13 C14 C15 -179.1(6) . . . . ?
C10 C15 C14 C13 -1.0(10) . . . . ?
C2 N3 C30 C31 -117.4(6) . . . . ?
Mo1 N3 C30 C31 65.3(7) . . . . ?
C2 N3 C30 C35 64.5(8) . . . . ?
Mo1 N3 C30 C35 -112.8(6) . . . . ?
C7 C5 C6 C7 -0.3(9) . . . 2_666 ?
C4 C5 C6 C7 178.5(5) . . . 2_666 ?
C35 C30 C31 C32 -0.4(9) . . . . ?
N3 C30 C31 C32 -178.5(5) . . . . ?
C53 C52 C51 C50 1.5(9) . . . . ?
C55 C50 C51 C52 -1.3(9) . . . . ?
N5 C50 C51 C52 179.6(5) . . . . ?
C30 C31 C32 C33 0.9(10) . . . . ?
C6 C5 C7 C6 0.3(9) . . . 2_666 ?
C4 C5 C7 C6 -178.4(5) . . . 2_666 ?
C22 C23 C26 C24 1.2(9) . . . . ?
O2 C23 C26 C24 -179.4(6) . . . . ?
C23 C26 C24 C20 2.0(10) . . . . ?
C21 C20 C24 C26 -3.7(9) . . . . ?
N2 C20 C24 C26 176.4(5) . . . . ?
C51 C50 C55 C54 0.9(9) . . . . ?
N5 C50 C55 C54 180.0(5) . . . . ?
C31 C32 C33 O3 178.9(6) . . . . ?
C31 C32 C33 C34 -1.0(11) . . . . ?
C44 C45 C40 C41 -2.0(9) . . . . ?
C44 C45 C40 N4 176.8(6) . . . . ?
C2 N4 C40 C41 -44.9(7) . . . . ?
Mo2 N4 C40 C41 131.0(5) . . . . ?
C2 N4 C40 C45 136.3(6) . . . . ?
Mo2 N4 C40 C45 -47.8(7) . . . . ?
C50 C55 C54 C53 -0.6(10) . . . . ?
C31 C30 C35 C34 0.0(12) . . . . ?
N3 C30 C35 C34 178.1(8) . . . . ?
C45 C40 C41 C42 0.8(9) . . . . ?
N4 C40 C41 C42 -178.1(6) . . . . ?
O4 C43 C42 C41 177.5(7) . . . . ?
C44 C43 C42 C41 -2.0(11) . . . . ?
C40 C41 C42 C43 1.3(10) . . . . ?
C40 C45 C44 C43 1.3(11) . . . . ?
O4 C43 C44 C45 -178.8(7) . . . . ?
C42 C43 C44 C45 0.7(11) . . . . ?
O3 C33 C34 C35 -179.3(8) . . . . ?
C32 C33 C34 C35 0.6(14) . . . . ?
C30 C35 C34 C33 -0.1(15) . . . . ?
C22 C23 O2 C25 8.4(9) . . . . ?
C26 C23 O2 C25 -170.9(6) . . . . ?
C14 C13 O1 C16 -174.9(6) . . . . ?
C12 C13 O1 C16 6.2(10) . . . . ?
C34 C33 O3 C36 -178.5(7) . . . . ?
C32 C33 O3 C36 1.7(11) . . . . ?
C42 C43 O4 C46 5.9(12) . . . . ?
C44 C43 O4 C46 -174.5(7) . . . . ?
C62 C63 O6 C67 0.6(9) . . . . ?
C64 C63 O6 C67 179.7(6) . . . . ?
C51 C52 C53 O15 -174.1(7) . . . . ?
C51 C52 C53 C54 -1.1(9) . . . . ?
C51 C52 C53 O5 166.8(10) . . . . ?
C55 C54 C53 C52 0.6(9) . . . . ?
C55 C54 C53 O15 174.6(6) . . . . ?
C55 C54 C53 O5 -166.4(11) . . . . ?
C52 C53 O5 C56 22(3) . . . . ?
O15 C53 O5 C56 -106(3) . . . . ?
C54 C53 O5 C56 -171(2) . . . . ?
C52 C53 O15 C156 0.2(11) . . . . ?
C54 C53 O15 C156 -173.1(7) . . . . ?
O5 C53 O15 C156 63(2) . . . . ?
O6S C22S C21S O6S 14(5) 2_766 . . . ?
C22S C21S O6S C22S -13(5) . . . 2_766 ?
C8S O2S C5S C6S 14.1(13) . . . . ?
O2S C5S C6S C7S -17.1(15) . . . . ?
C5S C6S C7S C8S 13.5(13) . . . . ?
C5S O2S C8S C7S -5.2(11) . . . . ?
C6S C7S C8S O2S -5.3(11) . . . . ?
C4S O1S C1S C2S 32(6) . . . . ?
O1S C1S C2S C3S -33(6) . . . . ?
C1S C2S C3S C4S 23(7) . . . . ?
C1S O1S C4S C3S -18(7) . . . . ?
C2S C3S C4S O1S -3(7) . . . . ?
C20S O5S C17S C18S 38(2) . . . . ?
O5S C17S C18S C19S -25(3) . . . . ?
C17S C18S C19S C20S 4(2) . . . . ?
C17S O5S C20S C19S -34.7(14) . . . . ?
C18S C19S C20S O5S 18.7(17) . . . . ?
C12S O3S C9S C10S 34(5) . . . . ?
O3S C9S C10S C11S -40(6) . . . . ?
C9S C10S C11S C12S 32(6) . . . . ?
C9S O3S C12S C11S -13(6) . . . . ?
C10S C11S C12S O3S -12(6) . . . . ?
C16S O4S C13S C14S 22(9) 2_585 . . . ?
C15S O4S C13S C14S 49(39) 2_585 . . . ?
C16S O4S C13S C14S 26(8) . . . . ?
C15S O4S C13S C16S 27(33) 2_585 . . 2_585 ?
C16S O4S C13S C16S 4(9) . . . 2_585 ?
O4S C13S C14S C15S -34(6) . . . . ?
C16S C13S C14S C15S -19(6) 2_585 . . . ?
O4S C13S C14S C16S -15(6) . . . 2_585 ?
C13S C14S C15S O4S 51(21) . . . 2_585 ?
C16S C14S C15S O4S 26(15) 2_585 . . 2_585 ?
C13S C14S C15S C16S 25(8) . . . 2_585 ?
C13S C14S C15S C16S 29(7) . . . . ?
C16S C14S C15S C16S 4(9) 2_585 . . . ?
C15S O4S C16S C16S 176(29) 2_585 . . 2_585 ?
C13S O4S C16S C16S -11(24) . . . 2_585 ?
C16S O4S C16S O4S 0.00(2) 2_585 . . 2_585 ?
C15S O4S C16S O4S 176(29) 2_585 . . 2_585 ?
C13S O4S C16S O4S -11(24) . . . 2_585 ?
C16S O4S C16S C15S -176(29) 2_585 . . 2_585 ?
C13S O4S C16S C15S 173(11) . . . 2_585 ?
C16S O4S C16S C15S 3(20) 2_585 . . . ?
C15S O4S C16S C15S 179(9) 2_585 . . . ?
C13S O4S C16S C15S -8(9) . . . . ?
C16S O4S C16S C13S -164(35) 2_585 . . 2_585 ?
C15S O4S C16S C13S 12(14) 2_585 . . 2_585 ?
C13S O4S C16S C13S -175(12) . . . 2_585 ?
C16S O4S C16S C14S 173(27) 2_585 . . 2_585 ?
C15S O4S C16S C14S -11(7) 2_585 . . 2_585 ?
C13S O4S C16S C14S 162(6) . . . 2_585 ?
O4S C15S C16S C16S -176(29) 2_585 . . 2_585 ?
C14S C15S C16S C16S -10(23) . . . 2_585 ?
C16S C15S C16S O4S 176(29) 2_585 . . 2_585 ?
C14S C15S C16S O4S 166(12) . . . 2_585 ?
O4S C15S C16S C15S -176(29) 2_585 . . 2_585 ?
C16S C15S C16S C15S 0.000(7) 2_585 . . 2_585 ?
C14S C15S C16S C15S -10(23) . . . 2_585 ?
O4S C15S C16S O4S -179(10) 2_585 . . . ?
C16S C15S C16S O4S -3(19) 2_585 . . . ?
C14S C15S C16S O4S -13(9) . . . . ?
O4S C15S C16S C13S -6(8) 2_585 . . 2_585 ?
C16S C15S C16S C13S 170(27) 2_585 . . 2_585 ?
C14S C15S C16S C13S 160(6) . . . 2_585 ?
O4S C15S C16S C14S 20(13) 2_585 . . 2_585 ?
C16S C15S C16S C14S -164(34) 2_585 . . 2_585 ?
C14S C15S C16S C14S -175(11) . . . 2_585 ?
C28S O8S C25S C26S 4(8) . . . . ?
O8S C25S C26S C27S -20(7) . . . . ?
C25S C26S C27S C28S 28(6) . . . . ?
C25S O8S C28S C27S 14(7) . . . . ?
C26S C27S C28S O8S -25(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        63.26
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.091
_database_code_depnum_ccdc_archive 'CCDC 991924'
