# 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
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H144 Cr Mo6 N3 O37'
_chemical_formula_weight         2043.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   14.924(3)
_cell_length_b                   21.749(4)
_cell_length_c                   25.646(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8324(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    31886
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      29.1

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4220
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   DTABSCOR
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Inc'
_diffrn_measurement_method       'ω & π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            41875
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         26.00
_reflns_number_total             16220
_reflns_number_gt                15715
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX

_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 > 2σ(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)+(0.0389P)²+5.6892P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_number_reflns         16220
_refine_ls_number_parameters     917
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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 0.98634(3) 0.169301(19) 0.198928(16) 0.01646(9) Uani 1 1 d . . .
Mo2 Mo 0.97922(3) 0.218055(19) 0.321493(16) 0.01719(9) Uani 1 1 d . . .
Mo3 Mo 0.77934(3) 0.22981(2) 0.382028(16) 0.02026(10) Uani 1 1 d . . .
Mo4 Mo 0.59082(3) 0.200901(19) 0.317675(17) 0.01831(10) Uani 1 1 d . . .
Mo5 Mo 0.59985(3) 0.155599(19) 0.191970(17) 0.01917(10) Uani 1 1 d . . .
Mo6 Mo 0.79734(3) 0.138588(19) 0.133808(16) 0.01721(9) Uani 1 1 d . . .
Cr1 Cr 0.78833(5) 0.18754(3) 0.25709(3) 0.01371(14) Uani 1 1 d . . .
O1 O 0.8502(2) 0.12163(14) 0.21943(12) 0.0146(7) Uani 1 1 d . . .
O2 O 0.89844(19) 0.23526(14) 0.24632(12) 0.0153(7) Uani 1 1 d . . .
H2 H 0.8925 0.2786 0.2337 0.018 Uiso 1 1 calc R . .
O3 O 1.0284(2) 0.10125(16) 0.17659(14) 0.0236(8) Uani 1 1 d . . .
O4 O 1.0091(2) 0.15543(15) 0.27142(13) 0.0206(7) Uani 1 1 d . . .
O5 O 1.0646(2) 0.22406(17) 0.18400(14) 0.0247(8) Uani 1 1 d . . .
O6 O 1.0534(2) 0.27578(17) 0.30768(14) 0.0261(8) Uani 1 1 d . . .
O7 O 1.0218(2) 0.18131(16) 0.37441(14) 0.0279(8) Uani 1 1 d . . .
O8 O 0.8872(2) 0.26766(15) 0.35369(13) 0.0218(7) Uani 1 1 d . . .
O9 O 0.8436(2) 0.16194(14) 0.32337(13) 0.0160(7) Uani 1 1 d . . .
O10 O 0.8202(2) 0.18874(19) 0.43263(14) 0.0337(9) Uani 1 1 d . . .
O11 O 0.7343(3) 0.29413(18) 0.40896(16) 0.0360(10) Uani 1 1 d . . .
O12 O 0.6748(2) 0.17966(15) 0.37100(13) 0.0197(7) Uani 1 1 d . . .
O13 O 0.7254(2) 0.24943(14) 0.29930(12) 0.0171(7) Uani 1 1 d . . .
H13 H 0.7240 0.2929 0.2867 0.021 Uiso 1 1 calc R . .
O14 O 0.5447(2) 0.26690(17) 0.34177(15) 0.0292(9) Uani 1 1 d . . .
O15 O 0.5141(2) 0.14475(16) 0.32956(14) 0.0272(8) Uani 1 1 d . . .
O16 O 0.5709(2) 0.21616(16) 0.24383(14) 0.0220(7) Uani 1 1 d . . .
O17 O 0.5259(2) 0.09784(17) 0.20690(15) 0.0286(9) Uani 1 1 d . . .
O18 O 0.6827(2) 0.13511(14) 0.26947(12) 0.0151(7) Uani 1 1 d . . .
O19 O 0.5578(2) 0.19082(18) 0.13871(15) 0.0289(9) Uani 1 1 d . . .
O20 O 0.73236(19) 0.20789(14) 0.18963(12) 0.0164(7) Uani 1 1 d . . .
H20 H 0.7309 0.2521 0.1788 0.020 Uiso 1 1 calc R . .
O21 O 0.6899(2) 0.10270(15) 0.16265(13) 0.0203(8) Uani 1 1 d . . .
O22 O 0.8446(2) 0.07063(16) 0.11483(15) 0.0263(8) Uani 1 1 d . . .
O23 O 0.7600(2) 0.17255(17) 0.07821(14) 0.0265(8) Uani 1 1 d . . .
O24 O 0.9016(2) 0.18881(15) 0.14546(13) 0.0195(7) Uani 1 1 d . . .
O25 O 0.7858(3) -0.05709(16) 0.27990(15) 0.0279(8) Uani 1 1 d . . .
H25 H 0.7300 -0.0616 0.2784 0.042 Uiso 1 1 calc R . .
O26 O 0.5526(3) 0.3936(2) 0.3305(2) 0.0563(14) Uani 1 1 d . . .
O27 O 0.8976(3) 0.35731(17) 0.22244(17) 0.0375(10) Uani 1 1 d . . .
O28 O 0.7190(3) 0.33105(17) 0.17849(16) 0.0388(10) Uani 1 1 d . . .
O29 O 0.7164(3) 0.37633(17) 0.28776(16) 0.0369(9) Uani 1 1 d . . .
O30 O 0.9253(3) -0.14388(18) 0.31225(16) 0.0383(10) Uani 1 1 d . . .
O31 O 0.7413(3) -0.04058(18) 0.12446(17) 0.0398(10) Uani 1 1 d . . .
O32 O 0.8649(3) -0.10419(17) 0.18841(16) 0.0371(10) Uani 1 1 d . . .
O33 O 0.4170(3) 0.47771(18) 0.32282(19) 0.0441(11) Uani 1 1 d . . .
O34 O 0.5374(3) 0.3405(2) 0.22333(18) 0.0485(12) Uani 1 1 d . . .
O35 O 0.8820(2) 0.38928(17) 0.32661(17) 0.0354(9) Uani 1 1 d . . .
O36 O 1.0068(3) 0.46990(19) 0.35968(18) 0.0497(12) Uani 1 1 d . . .
O37 O 0.6075(3) -0.0707(2) 0.2755(2) 0.0583(14) Uani 1 1 d . . .
N1 N 0.5630(3) 0.1610(2) 0.51208(17) 0.0250(10) Uani 1 1 d . . .
N2 N 0.5718(3) 0.20665(19) 0.96352(16) 0.0219(9) Uani 1 1 d . . .
N3 N 0.2743(3) 0.06594(19) 0.25959(17) 0.0253(10) Uani 1 1 d . E .
C1 C 0.7980(3) 0.0573(2) 0.29346(18) 0.0164(9) Uani 1 1 d . . .
C2 C 0.8454(3) 0.0970(2) 0.3346(2) 0.0221(11) Uani 1 1 d . . .
H2A H 0.8166 0.0899 0.3688 0.027 Uiso 1 1 calc R . .
H2B H 0.9086 0.0835 0.3374 0.027 Uiso 1 1 calc R . .
C3 C 0.6990(3) 0.0731(2) 0.2880(2) 0.0207(10) Uani 1 1 d . . .
H3A H 0.6710 0.0437 0.2635 0.025 Uiso 1 1 calc R . .
H3B H 0.6696 0.0679 0.3223 0.025 Uiso 1 1 calc R . .
C4 C 0.8475(3) 0.0604(2) 0.24100(19) 0.0196(10) Uani 1 1 d . . .
H4A H 0.9097 0.0455 0.2459 0.023 Uiso 1 1 calc R . .
H4B H 0.8176 0.0327 0.2159 0.023 Uiso 1 1 calc R . .
C5 C 0.8068(3) -0.0092(2) 0.3155(2) 0.0230(11) Uani 1 1 d . . .
H5A H 0.8690 -0.0151 0.3278 0.028 Uiso 1 1 calc R . .
H5B H 0.7668 -0.0130 0.3461 0.028 Uiso 1 1 calc R . .
C11 C 0.4761(3) 0.1327(3) 0.5321(2) 0.0273(12) Uani 1 1 d . . .
H11A H 0.4426 0.1647 0.5515 0.033 Uiso 1 1 calc R . .
H11B H 0.4913 0.0997 0.5571 0.033 Uiso 1 1 calc R . .
C12 C 0.4142(4) 0.1059(3) 0.4905(2) 0.0305(12) Uani 1 1 d . . .
H12A H 0.4035 0.1367 0.4628 0.037 Uiso 1 1 calc R . .
H12B H 0.4426 0.0694 0.4743 0.037 Uiso 1 1 calc R . .
C13 C 0.3268(4) 0.0879(3) 0.5154(3) 0.0406(15) Uani 1 1 d . . .
H13A H 0.2950 0.1254 0.5269 0.049 Uiso 1 1 calc R . .
H13B H 0.3391 0.0625 0.5466 0.049 Uiso 1 1 calc R . .
C14 C 0.2666(4) 0.0520(3) 0.4783(3) 0.0473(17) Uani 1 1 d . . .
H14A H 0.2461 0.0791 0.4502 0.071 Uiso 1 1 calc R . .
H14B H 0.2147 0.0361 0.4975 0.071 Uiso 1 1 calc R . .
H14C H 0.3003 0.0175 0.4634 0.071 Uiso 1 1 calc R . .
C15 C 0.6169(4) 0.1789(3) 0.5594(2) 0.0322(13) Uani 1 1 d . B .
H15A H 0.5786 0.2051 0.5818 0.039 Uiso 1 1 calc R . .
H15B H 0.6301 0.1410 0.5794 0.039 Uiso 1 1 calc R . .
C16 C 0.7028(6) 0.2118(5) 0.5508(3) 0.057(3) Uani 0.70 1 d P . .
H16A H 0.6909 0.2510 0.5323 0.069 Uiso 0.70 1 calc PR A 1
H16B H 0.7424 0.1865 0.5285 0.069 Uiso 0.70 1 calc PR A 1
C17 C 0.7485(6) 0.2248(4) 0.6012(3) 0.074(3) Uani 1 1 d . B 1
H17A H 0.7831 0.1877 0.6109 0.089 Uiso 1 1 calc R B 1
H17B H 0.7015 0.2303 0.6281 0.089 Uiso 1 1 calc R B 1
C18 C 0.8106(8) 0.2790(5) 0.6044(4) 0.063(3) Uani 0.70 1 d P B 1
H18A H 0.8616 0.2725 0.5810 0.095 Uiso 0.70 1 calc PR B 1
H18B H 0.8322 0.2834 0.6403 0.095 Uiso 0.70 1 calc PR B 1
H18C H 0.7785 0.3163 0.5941 0.095 Uiso 0.70 1 calc PR B 1
C18' C 0.7398(13) 0.2886(9) 0.5984(8) 0.033(4) Uiso 0.30 1 d P C 2
C19 C 0.6150(4) 0.1165(2) 0.4774(2) 0.0291(12) Uani 1 1 d . . .
H19A H 0.5806 0.1103 0.4448 0.035 Uiso 1 1 calc R . .
H19B H 0.6726 0.1361 0.4678 0.035 Uiso 1 1 calc R . .
C20 C 0.6348(4) 0.0544(3) 0.5007(3) 0.0364(14) Uani 1 1 d . . .
H20A H 0.5783 0.0342 0.5114 0.044 Uiso 1 1 calc R . .
H20B H 0.6733 0.0591 0.5318 0.044 Uiso 1 1 calc R . .
C21 C 0.6824(5) 0.0154(3) 0.4597(3) 0.057(2) Uani 1 1 d . . .
H21A H 0.6492 0.0185 0.4264 0.068 Uiso 1 1 calc R . .
H21B H 0.7432 0.0324 0.4539 0.068 Uiso 1 1 calc R . .
C22 C 0.6907(6) -0.0511(3) 0.4743(4) 0.071(3) Uani 1 1 d . . .
H22A H 0.7302 -0.0551 0.5047 0.106 Uiso 1 1 calc R . .
H22B H 0.7160 -0.0742 0.4450 0.106 Uiso 1 1 calc R . .
H22C H 0.6313 -0.0675 0.4829 0.106 Uiso 1 1 calc R . .
C23 C 0.5448(4) 0.2171(2) 0.4775(2) 0.0272(12) Uani 1 1 d . . .
H23A H 0.5177 0.2029 0.4443 0.033 Uiso 1 1 calc R . .
H23B H 0.6026 0.2370 0.4690 0.033 Uiso 1 1 calc R . .
C24 C 0.4825(4) 0.2649(2) 0.5024(2) 0.0333(13) Uani 1 1 d . . .
H24A H 0.4200 0.2496 0.5021 0.040 Uiso 1 1 calc R . .
H24B H 0.5003 0.2721 0.5391 0.040 Uiso 1 1 calc R . .
C25 C 0.4888(4) 0.3247(3) 0.4715(3) 0.0381(14) Uani 1 1 d . . .
H25A H 0.4849 0.3152 0.4338 0.046 Uiso 1 1 calc R . .
H25B H 0.4371 0.3511 0.4806 0.046 Uiso 1 1 calc R . .
C26 C 0.5725(4) 0.3590(3) 0.4815(3) 0.056(2) Uani 1 1 d . . .
H26A H 0.5744 0.3716 0.5182 0.084 Uiso 1 1 calc R . .
H26B H 0.5745 0.3955 0.4592 0.084 Uiso 1 1 calc R . .
H26C H 0.6241 0.3326 0.4738 0.084 Uiso 1 1 calc R . .
C27 C 0.6442(3) 0.1974(3) 0.9234(2) 0.0276(12) Uani 1 1 d . . .
H27A H 0.6410 0.1542 0.9113 0.033 Uiso 1 1 calc R . .
H27B H 0.6304 0.2239 0.8931 0.033 Uiso 1 1 calc R . .
C28 C 0.7391(3) 0.2101(3) 0.9397(2) 0.0312(13) Uani 1 1 d . . .
H28A H 0.7559 0.1835 0.9695 0.037 Uiso 1 1 calc R . .
H28B H 0.7455 0.2536 0.9506 0.037 Uiso 1 1 calc R . .
C29 C 0.7989(4) 0.1968(4) 0.8932(2) 0.0531(19) Uani 1 1 d . . .
H29A H 0.7805 0.2235 0.8639 0.064 Uiso 1 1 calc R . .
H29B H 0.7898 0.1536 0.8823 0.064 Uiso 1 1 calc R . .
C30 C 0.8980(4) 0.2070(4) 0.9042(3) 0.055(2) Uani 1 1 d . . .
H30A H 0.9075 0.2495 0.9156 0.082 Uiso 1 1 calc R . .
H30B H 0.9326 0.1993 0.8724 0.082 Uiso 1 1 calc R . .
H30C H 0.9177 0.1787 0.9316 0.082 Uiso 1 1 calc R . .
C31 C 0.5776(3) 0.2702(2) 0.9877(2) 0.0302(12) Uani 1 1 d . . .
H31A H 0.5297 0.2742 1.0142 0.036 Uiso 1 1 calc R . .
H31B H 0.6358 0.2740 1.0060 0.036 Uiso 1 1 calc R . .
C32 C 0.5692(4) 0.3221(3) 0.9500(3) 0.0411(15) Uani 1 1 d . . .
H32A H 0.5103 0.3206 0.9323 0.049 Uiso 1 1 calc R . .
H32B H 0.6169 0.3196 0.9233 0.049 Uiso 1 1 calc R . .
C33 C 0.5785(5) 0.3834(3) 0.9821(3) 0.0507(18) Uani 1 1 d . . .
H33A H 0.5378 0.3815 1.0125 0.061 Uiso 1 1 calc R . .
H33B H 0.6406 0.3867 0.9953 0.061 Uiso 1 1 calc R . .
C34 C 0.5577(5) 0.4375(3) 0.9519(3) 0.0539(19) Uani 1 1 d . . .
H34A H 0.5980 0.4398 0.9217 0.081 Uiso 1 1 calc R . .
H34B H 0.5656 0.4742 0.9736 0.081 Uiso 1 1 calc R . .
H34C H 0.4955 0.4353 0.9397 0.081 Uiso 1 1 calc R . .
C35 C 0.4841(3) 0.1979(2) 0.93484(19) 0.0245(11) Uani 1 1 d . . .
H35A H 0.4829 0.1558 0.9203 0.029 Uiso 1 1 calc R . .
H35B H 0.4826 0.2269 0.9051 0.029 Uiso 1 1 calc R . .
C36 C 0.4002(3) 0.2074(3) 0.9670(2) 0.0354(14) Uani 1 1 d . . .
H36A H 0.3931 0.2515 0.9754 0.043 Uiso 1 1 calc R . .
H36B H 0.4051 0.1843 1.0002 0.043 Uiso 1 1 calc R . .
C37 C 0.3180(3) 0.1846(3) 0.9360(3) 0.0378(15) Uani 1 1 d . . .
H37A H 0.2630 0.2006 0.9528 0.045 Uiso 1 1 calc R . .
H37B H 0.3207 0.2019 0.9003 0.045 Uiso 1 1 calc R . .
C38 C 0.3108(4) 0.1151(3) 0.9322(3) 0.0372(14) Uani 1 1 d . . .
H38A H 0.3663 0.0985 0.9174 0.056 Uiso 1 1 calc R . .
H38B H 0.2602 0.1042 0.9097 0.056 Uiso 1 1 calc R . .
H38C H 0.3014 0.0978 0.9671 0.056 Uiso 1 1 calc R . .
C39 C 0.5805(4) 0.1620(3) 1.0087(2) 0.0290(12) Uani 1 1 d . . .
H39A H 0.6409 0.1668 1.0240 0.035 Uiso 1 1 calc R . .
H39B H 0.5365 0.1738 1.0358 0.035 Uiso 1 1 calc R . .
C40 C 0.5666(4) 0.0948(3) 0.9960(2) 0.0379(15) Uani 1 1 d . . .
H40A H 0.6073 0.0827 0.9672 0.046 Uiso 1 1 calc R . .
H40B H 0.5042 0.0882 0.9842 0.046 Uiso 1 1 calc R . .
C41 C 0.5852(5) 0.0554(3) 1.0436(3) 0.0476(18) Uani 1 1 d . . .
H41A H 0.6475 0.0625 1.0554 0.057 Uiso 1 1 calc R . .
H41B H 0.5444 0.0676 1.0721 0.057 Uiso 1 1 calc R . .
C42 C 0.5726(8) -0.0119(4) 1.0319(3) 0.103(4) Uani 1 1 d . . .
H42A H 0.5099 -0.0196 1.0228 0.154 Uiso 1 1 calc R . .
H42B H 0.5886 -0.0362 1.0628 0.154 Uiso 1 1 calc R . .
H42C H 0.6112 -0.0237 1.0027 0.154 Uiso 1 1 calc R . .
C43 C 0.1905(3) 0.0310(3) 0.2755(2) 0.0271(12) Uani 1 1 d . . .
H43A H 0.1428 0.0401 0.2499 0.033 Uiso 1 1 calc R . .
H43B H 0.2035 -0.0136 0.2732 0.033 Uiso 1 1 calc R . .
C44 C 0.1552(4) 0.0444(3) 0.3288(2) 0.0380(15) Uani 1 1 d . . .
H44A H 0.1392 0.0885 0.3313 0.046 Uiso 1 1 calc R . .
H44B H 0.2022 0.0357 0.3550 0.046 Uiso 1 1 calc R . .
C45 C 0.0729(4) 0.0054(3) 0.3403(2) 0.0363(14) Uani 1 1 d . . .
H45A H 0.0258 0.0146 0.3142 0.044 Uiso 1 1 calc R . .
H45B H 0.0888 -0.0386 0.3369 0.044 Uiso 1 1 calc R . .
C46 C 0.0363(4) 0.0171(3) 0.3945(2) 0.0375(14) Uani 1 1 d . . .
H46A H 0.0822 0.0069 0.4204 0.056 Uiso 1 1 calc R . .
H46B H -0.0168 -0.0085 0.4002 0.056 Uiso 1 1 calc R . .
H46C H 0.0200 0.0606 0.3979 0.056 Uiso 1 1 calc R . .
C47 C 0.3091(3) 0.0425(3) 0.2088(2) 0.0284(12) Uani 1 1 d . . .
H47A H 0.3275 -0.0008 0.2137 0.034 Uiso 1 1 calc R . .
H47B H 0.3636 0.0662 0.1999 0.034 Uiso 1 1 calc R . .
C48 C 0.2460(4) 0.0452(3) 0.1627(2) 0.0394(15) Uani 1 1 d . . .
H48A H 0.2163 0.0859 0.1618 0.047 Uiso 1 1 calc R . .
H48B H 0.1991 0.0134 0.1667 0.047 Uiso 1 1 calc R . .
C49 C 0.2963(4) 0.0349(4) 0.1119(2) 0.0498(18) Uani 1 1 d . . .
H49A H 0.3367 -0.0009 0.1161 0.060 Uiso 1 1 calc R . .
H49B H 0.2525 0.0246 0.0842 0.060 Uiso 1 1 calc R . .
C50 C 0.3498(6) 0.0886(5) 0.0950(3) 0.105(4) Uani 1 1 d . . .
H50A H 0.3096 0.1229 0.0868 0.158 Uiso 1 1 calc R . .
H50B H 0.3846 0.0777 0.0639 0.158 Uiso 1 1 calc R . .
H50C H 0.3907 0.1008 0.1231 0.158 Uiso 1 1 calc R . .
C51 C 0.3480(3) 0.0594(3) 0.3005(2) 0.0319(13) Uani 1 1 d . . .
H51A H 0.4032 0.0786 0.2866 0.038 Uiso 1 1 calc R . .
H51B H 0.3300 0.0830 0.3318 0.038 Uiso 1 1 calc R . .
C52 C 0.3701(4) -0.0049(3) 0.3170(2) 0.0363(14) Uani 1 1 d . . .
H52A H 0.3920 -0.0289 0.2868 0.044 Uiso 1 1 calc R . .
H52B H 0.3161 -0.0254 0.3311 0.044 Uiso 1 1 calc R . .
C53 C 0.4438(5) -0.0011(4) 0.3595(3) 0.062(2) Uani 1 1 d . . .
H53A H 0.5002 0.0132 0.3432 0.074 Uiso 1 1 calc R . .
H53B H 0.4258 0.0301 0.3857 0.074 Uiso 1 1 calc R . .
C54 C 0.4603(6) -0.0575(4) 0.3855(3) 0.074(3) Uani 1 1 d . . .
H54A H 0.4137 -0.0645 0.4117 0.112 Uiso 1 1 calc R . .
H54B H 0.5190 -0.0558 0.4026 0.112 Uiso 1 1 calc R . .
H54C H 0.4597 -0.0912 0.3601 0.112 Uiso 1 1 calc R . .
C55 C 0.2488(4) 0.1342(3) 0.2560(3) 0.0387(15) Uani 1 1 d . . .
H55A H 0.2002 0.1384 0.2300 0.046 Uiso 1 1 calc R D 1
H55B H 0.2243 0.1471 0.2901 0.046 Uiso 1 1 calc R D 1
C56 C 0.3223(5) 0.1778(3) 0.2415(3) 0.067(3) Uani 1 1 d D E 1
H56A H 0.3412 0.1729 0.2047 0.080 Uiso 1 1 calc R E 1
H56B H 0.3749 0.1738 0.2647 0.080 Uiso 1 1 calc R E 1
C57 C 0.2701(7) 0.2400(5) 0.2507(4) 0.042(3) Uiso 0.60 1 d PD E 1
H57A H 0.2265 0.2471 0.2223 0.050 Uiso 0.60 1 calc PR E 1
H57B H 0.2372 0.2385 0.2842 0.050 Uiso 0.60 1 calc PR E 1
C58 C 0.3376(7) 0.2897(5) 0.2518(5) 0.049(3) Uiso 0.60 1 d PD E 1
H58A H 0.3726 0.2869 0.2840 0.073 Uiso 0.60 1 calc PR E 1
H58B H 0.3074 0.3296 0.2503 0.073 Uiso 0.60 1 calc PR E 1
H58C H 0.3777 0.2854 0.2217 0.073 Uiso 0.60 1 calc PR E 1
C57' C 0.3145(15) 0.2371(8) 0.2150(8) 0.054(6) Uiso 0.30 1 d PD F 2
C58' C 0.2614(12) 0.2714(9) 0.2550(7) 0.053(5) Uiso 0.40 1 d PD F 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O3 1.706(3) . ?
Mo1 O5 1.712(3) . ?
Mo1 O24 1.913(3) . ?
Mo1 O4 1.914(3) . ?
Mo1 O2 2.293(3) . ?
Mo1 O1 2.341(3) . ?
Mo2 O7 1.698(4) . ?
Mo2 O6 1.711(3) . ?
Mo2 O4 1.924(3) . ?
Mo2 O8 1.932(3) . ?
Mo2 O2 2.304(3) . ?
Mo2 O9 2.363(3) . ?
Mo3 O10 1.689(4) . ?
Mo3 O11 1.699(4) . ?
Mo3 O12 1.924(3) . ?
Mo3 O8 1.948(3) . ?
Mo3 O13 2.309(3) . ?
Mo3 O9 2.316(3) . ?
Mo4 O15 1.702(3) . ?
Mo4 O14 1.708(4) . ?
Mo4 O12 1.912(3) . ?
Mo4 O16 1.945(3) . ?
Mo4 O13 2.317(3) . ?
Mo4 O18 2.336(3) . ?
Mo5 O19 1.687(4) . ?
Mo5 O17 1.716(4) . ?
Mo5 O16 1.921(3) . ?
Mo5 O21 1.922(3) . ?
Mo5 O20 2.282(3) . ?
Mo5 O18 2.383(3) . ?
Mo6 O23 1.700(3) . ?
Mo6 O22 1.708(3) . ?
Mo6 O24 1.924(3) . ?
Mo6 O21 1.930(3) . ?
Mo6 O20 2.294(3) . ?
Mo6 O1 2.362(3) . ?
Cr1 O1 1.960(3) . ?
Cr1 O2 1.963(3) . ?
Cr1 O13 1.966(3) . ?
Cr1 O9 1.970(3) . ?
Cr1 O18 1.971(3) . ?
Cr1 O20 1.971(3) . ?
O1 C4 1.442(5) . ?
O9 C2 1.443(5) . ?
O18 C3 1.450(5) . ?
O25 C5 1.420(6) . ?
N1 C15 1.508(6) . ?
N1 C11 1.524(6) . ?
N1 C19 1.526(6) . ?
N1 C23 1.532(6) . ?
N2 C27 1.505(6) . ?
N2 C35 1.514(6) . ?
N2 C39 1.517(6) . ?
N2 C31 1.518(6) . ?
N3 C47 1.492(7) . ?
N3 C43 1.519(6) . ?
N3 C51 1.526(6) . ?
N3 C55 1.536(6) . ?
C1 C3 1.524(6) . ?
C1 C2 1.535(6) . ?
C1 C4 1.536(6) . ?
C1 C5 1.558(6) . ?
C11 C12 1.527(7) . ?
C12 C13 1.505(7) . ?
C13 C14 1.524(8) . ?
C15 C16 1.485(9) . ?
C16 C17 1.489(10) . ?
C17 C18 1.501(11) . ?
C19 C20 1.505(7) . ?
C20 C21 1.526(8) . ?
C21 C22 1.499(9) . ?
C23 C24 1.534(7) . ?
C24 C25 1.527(8) . ?
C25 C26 1.478(9) . ?
C27 C28 1.502(7) . ?
C28 C29 1.517(7) . ?
C29 C30 1.522(8) . ?
C31 C32 1.491(8) . ?
C32 C33 1.571(8) . ?
C33 C34 1.443(9) . ?
C35 C36 1.514(7) . ?
C36 C37 1.543(7) . ?
C37 C38 1.517(8) . ?
C39 C40 1.511(8) . ?
C40 C41 1.518(8) . ?
C41 C42 1.505(10) . ?
C43 C44 1.495(7) . ?
C44 C45 1.521(8) . ?
C45 C46 1.516(7) . ?
C47 C48 1.511(7) . ?
C48 C49 1.521(8) . ?
C49 C50 1.481(11) . ?
C51 C52 1.498(8) . ?
C52 C53 1.551(9) . ?
C53 C54 1.417(10) . ?
C55 C56 1.496(9) . ?
C56 C57 1.579(11) . ?
C57 C58 1.478(12) . ?
C57' C58' 1.496(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mo1 O5 106.11(17) . . ?
O3 Mo1 O24 101.24(15) . . ?
O5 Mo1 O24 97.86(15) . . ?
O3 Mo1 O4 97.13(16) . . ?
O5 Mo1 O4 101.88(15) . . ?
O24 Mo1 O4 148.05(13) . . ?
O3 Mo1 O2 158.59(14) . . ?
O5 Mo1 O2 94.23(14) . . ?
O24 Mo1 O2 82.11(12) . . ?
O4 Mo1 O2 71.65(12) . . ?
O3 Mo1 O1 90.60(14) . . ?
O5 Mo1 O1 161.95(14) . . ?
O24 Mo1 O1 71.65(12) . . ?
O4 Mo1 O1 82.31(12) . . ?
O2 Mo1 O1 70.21(11) . . ?
O7 Mo2 O6 105.56(17) . . ?
O7 Mo2 O4 96.52(15) . . ?
O6 Mo2 O4 103.36(16) . . ?
O7 Mo2 O8 100.80(16) . . ?
O6 Mo2 O8 98.00(16) . . ?
O4 Mo2 O8 147.69(13) . . ?
O7 Mo2 O2 160.18(14) . . ?
O6 Mo2 O2 92.65(14) . . ?
O4 Mo2 O2 71.21(12) . . ?
O8 Mo2 O2 83.97(13) . . ?
O7 Mo2 O9 93.51(15) . . ?
O6 Mo2 O9 159.58(14) . . ?
O4 Mo2 O9 81.17(12) . . ?
O8 Mo2 O9 70.79(12) . . ?
O2 Mo2 O9 69.70(11) . . ?
O10 Mo3 O11 105.4(2) . . ?
O10 Mo3 O12 96.07(16) . . ?
O11 Mo3 O12 101.87(16) . . ?
O10 Mo3 O8 102.24(16) . . ?
O11 Mo3 O8 97.50(16) . . ?
O12 Mo3 O8 148.68(14) . . ?
O10 Mo3 O13 158.35(16) . . ?
O11 Mo3 O13 94.78(17) . . ?
O12 Mo3 O13 71.76(12) . . ?
O8 Mo3 O13 82.36(12) . . ?
O10 Mo3 O9 90.72(16) . . ?
O11 Mo3 O9 162.35(16) . . ?
O12 Mo3 O9 83.06(12) . . ?
O8 Mo3 O9 71.62(12) . . ?
O13 Mo3 O9 70.45(11) . . ?
O15 Mo4 O14 105.49(17) . . ?
O15 Mo4 O12 98.04(15) . . ?
O14 Mo4 O12 102.03(16) . . ?
O15 Mo4 O16 101.18(16) . . ?
O14 Mo4 O16 98.48(16) . . ?
O12 Mo4 O16 146.89(13) . . ?
O15 Mo4 O13 161.20(14) . . ?
O14 Mo4 O13 92.29(15) . . ?
O12 Mo4 O13 71.78(12) . . ?
O16 Mo4 O13 81.76(13) . . ?
O15 Mo4 O18 92.89(14) . . ?
O14 Mo4 O18 160.57(14) . . ?
O12 Mo4 O18 81.12(13) . . ?
O16 Mo4 O18 71.27(12) . . ?
O13 Mo4 O18 70.28(11) . . ?
O19 Mo5 O17 105.90(18) . . ?
O19 Mo5 O16 99.54(16) . . ?
O17 Mo5 O16 101.70(16) . . ?
O19 Mo5 O21 102.42(16) . . ?
O17 Mo5 O21 95.69(16) . . ?
O16 Mo5 O21 146.95(13) . . ?
O19 Mo5 O20 94.28(15) . . ?
O17 Mo5 O20 158.18(14) . . ?
O16 Mo5 O20 82.60(13) . . ?
O21 Mo5 O20 71.46(12) . . ?
O19 Mo5 O18 162.41(15) . . ?
O17 Mo5 O18 90.62(15) . . ?
O16 Mo5 O18 70.57(12) . . ?
O21 Mo5 O18 81.45(13) . . ?
O20 Mo5 O18 70.45(11) . . ?
O23 Mo6 O22 105.80(18) . . ?
O23 Mo6 O24 98.56(15) . . ?
O22 Mo6 O24 101.63(15) . . ?
O23 Mo6 O21 102.98(15) . . ?
O22 Mo6 O21 95.87(15) . . ?
O24 Mo6 O21 147.29(14) . . ?
O23 Mo6 O20 95.70(15) . . ?
O22 Mo6 O20 157.04(15) . . ?
O24 Mo6 O20 82.63(12) . . ?
O21 Mo6 O20 71.06(12) . . ?
O23 Mo6 O1 163.16(14) . . ?
O22 Mo6 O1 89.54(15) . . ?
O24 Mo6 O1 71.00(12) . . ?
O21 Mo6 O1 81.83(13) . . ?
O20 Mo6 O1 70.34(11) . . ?
O1 Cr1 O2 85.59(13) . . ?
O1 Cr1 O13 175.72(14) . . ?
O2 Cr1 O13 96.63(13) . . ?
O1 Cr1 O9 91.21(13) . . ?
O2 Cr1 O9 85.41(13) . . ?
O13 Cr1 O9 85.33(13) . . ?
O1 Cr1 O18 91.88(13) . . ?
O2 Cr1 O18 176.24(14) . . ?
O13 Cr1 O18 85.73(13) . . ?
O9 Cr1 O18 91.87(13) . . ?
O1 Cr1 O20 86.05(13) . . ?
O2 Cr1 O20 96.46(13) . . ?
O13 Cr1 O20 97.30(13) . . ?
O9 Cr1 O20 176.55(14) . . ?
O18 Cr1 O20 86.13(13) . . ?
C4 O1 Cr1 118.2(3) . . ?
C4 O1 Mo1 121.2(3) . . ?
Cr1 O1 Mo1 101.28(13) . . ?
C4 O1 Mo6 119.5(3) . . ?
Cr1 O1 Mo6 100.76(12) . . ?
Mo1 O1 Mo6 90.68(11) . . ?
Cr1 O2 Mo1 102.87(13) . . ?
Cr1 O2 Mo2 103.55(13) . . ?
Mo1 O2 Mo2 92.44(11) . . ?
Mo1 O4 Mo2 119.71(17) . . ?
Mo2 O8 Mo3 120.71(17) . . ?
C2 O9 Cr1 117.2(3) . . ?
C2 O9 Mo3 120.1(3) . . ?
Cr1 O9 Mo3 101.93(13) . . ?
C2 O9 Mo2 119.6(3) . . ?
Cr1 O9 Mo2 101.26(13) . . ?
Mo3 O9 Mo2 92.23(11) . . ?
Mo4 O12 Mo3 119.98(17) . . ?
Cr1 O13 Mo3 102.28(13) . . ?
Cr1 O13 Mo4 102.36(13) . . ?
Mo3 O13 Mo4 91.79(11) . . ?
Mo5 O16 Mo4 121.52(17) . . ?
C3 O18 Cr1 117.2(3) . . ?
C3 O18 Mo4 119.7(3) . . ?
Cr1 O18 Mo4 101.55(13) . . ?
C3 O18 Mo5 122.3(3) . . ?
Cr1 O18 Mo5 99.93(13) . . ?
Mo4 O18 Mo5 91.27(11) . . ?
Cr1 O20 Mo5 103.43(13) . . ?
Cr1 O20 Mo6 102.77(13) . . ?
Mo5 O20 Mo6 93.17(11) . . ?
Mo5 O21 Mo6 119.25(17) . . ?
Mo1 O24 Mo6 121.33(17) . . ?
C15 N1 C11 106.7(4) . . ?
C15 N1 C19 111.2(4) . . ?
C11 N1 C19 111.9(4) . . ?
C15 N1 C23 110.8(4) . . ?
C11 N1 C23 111.4(4) . . ?
C19 N1 C23 104.9(4) . . ?
C27 N2 C35 105.8(4) . . ?
C27 N2 C39 112.0(4) . . ?
C35 N2 C39 111.4(4) . . ?
C27 N2 C31 111.2(4) . . ?
C35 N2 C31 111.2(4) . . ?
C39 N2 C31 105.4(4) . . ?
C47 N3 C43 110.5(4) . . ?
C47 N3 C51 108.5(4) . . ?
C43 N3 C51 111.3(4) . . ?
C47 N3 C55 111.3(4) . . ?
C43 N3 C55 107.3(4) . . ?
C51 N3 C55 108.1(4) . . ?
C3 C1 C2 112.5(4) . . ?
C3 C1 C4 112.1(4) . . ?
C2 C1 C4 110.8(4) . . ?
C3 C1 C5 108.9(4) . . ?
C2 C1 C5 103.5(4) . . ?
C4 C1 C5 108.6(4) . . ?
O9 C2 C1 113.9(4) . . ?
O18 C3 C1 113.7(4) . . ?
O1 C4 C1 113.0(4) . . ?
O25 C5 C1 115.5(4) . . ?
N1 C11 C12 115.7(4) . . ?
C13 C12 C11 109.1(5) . . ?
C12 C13 C14 112.3(5) . . ?
C16 C15 N1 117.7(5) . . ?
C15 C16 C17 110.9(6) . . ?
C16 C17 C18 118.7(7) . . ?
C20 C19 N1 116.0(5) . . ?
C19 C20 C21 108.5(5) . . ?
C22 C21 C20 113.7(6) . . ?
N1 C23 C24 113.9(4) . . ?
C25 C24 C23 108.9(5) . . ?
C26 C25 C24 113.1(6) . . ?
C28 C27 N2 117.5(4) . . ?
C27 C28 C29 107.5(5) . . ?
C28 C29 C30 113.5(5) . . ?
C32 C31 N2 114.8(4) . . ?
C31 C32 C33 107.2(5) . . ?
C34 C33 C32 113.1(6) . . ?
N2 C35 C36 115.7(4) . . ?
C35 C36 C37 109.5(4) . . ?
C38 C37 C36 114.1(5) . . ?
C40 C39 N2 116.3(4) . . ?
C39 C40 C41 110.4(5) . . ?
C42 C41 C40 111.6(6) . . ?
C44 C43 N3 116.0(4) . . ?
C43 C44 C45 110.6(5) . . ?
C46 C45 C44 111.9(5) . . ?
N3 C47 C48 116.9(4) . . ?
C47 C48 C49 110.9(5) . . ?
C50 C49 C48 113.6(7) . . ?
C52 C51 N3 116.1(4) . . ?
C51 C52 C53 107.7(5) . . ?
C54 C53 C52 114.0(7) . . ?
C56 C55 N3 116.5(5) . . ?
C55 C56 C57 98.3(6) . . ?
C58 C57 C56 107.0(8) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.53
_refine_diff_density_rms         0.09
_database_code_depnum_ccdc_archive 'CCDC 979554'
#######################################################################
#
#                 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_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H142 Cr Mo6 N3 O35'
_chemical_formula_weight         2009.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   15.164(3)
_cell_length_b                   21.818(4)
_cell_length_c                   25.095(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8303(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    32886
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      31.0

_exptl_crystal_description       chunk
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4148
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   DTABSCOR

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       'ω & π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            48873
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         26.00
_reflns_number_total             16248
_reflns_number_gt                15883
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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)+(0.0377P)²+8.5657P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00067(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_number_reflns         16248
_refine_ls_number_parameters     890
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.003
_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 0.01537(3) 0.84271(2) 0.803113(16) 0.01661(9) Uani 1 1 d . . .
Mo2 Mo 0.02106(3) 0.793658(19) 0.677999(17) 0.01745(9) Uani 1 1 d . . .
Mo3 Mo 0.21691(3) 0.77426(2) 0.617477(16) 0.02052(10) Uani 1 1 d . . .
Mo4 Mo 0.40471(3) 0.79828(2) 0.684270(17) 0.01958(10) Uani 1 1 d . . .
Mo5 Mo 0.39703(3) 0.84665(2) 0.811729(17) 0.02095(10) Uani 1 1 d . . .
Mo6 Mo 0.20204(3) 0.86954(2) 0.870298(16) 0.01852(10) Uani 1 1 d . . .
Cr1 Cr 0.21009(5) 0.81921(3) 0.74459(3) 0.01382(14) Uani 1 1 d . . .
O1 O 0.1530(2) 0.88677(15) 0.78282(13) 0.0150(7) Uani 1 1 d . . .
O2 O 0.0982(2) 0.77452(15) 0.75532(13) 0.0172(7) Uani 1 1 d . . .
H2 H 0.1013 0.7312 0.7683 0.021 Uiso 1 1 calc R . .
O3 O -0.0230(2) 0.91216(17) 0.82526(14) 0.0244(8) Uani 1 1 d . . .
O4 O -0.0048(2) 0.85741(16) 0.72833(14) 0.0205(7) Uani 1 1 d . . .
O5 O -0.0660(2) 0.79065(17) 0.81677(14) 0.0242(8) Uani 1 1 d . . .
O6 O -0.0562(2) 0.73893(17) 0.69193(15) 0.0269(8) Uani 1 1 d . . .
O7 O -0.0163(2) 0.83064(17) 0.62291(14) 0.0277(8) Uani 1 1 d . . .
O8 O 0.1098(2) 0.74023(16) 0.64702(14) 0.0223(8) Uani 1 1 d . . .
O9 O 0.1578(2) 0.84499(15) 0.67652(13) 0.0159(7) Uani 1 1 d . . .
O10 O 0.1795(2) 0.81570(18) 0.56512(15) 0.0299(9) Uani 1 1 d . . .
O11 O 0.2571(3) 0.70778(19) 0.59112(17) 0.0349(10) Uani 1 1 d . . .
O12 O 0.3227(2) 0.82077(16) 0.62944(13) 0.0211(7) Uani 1 1 d . . .
O13 O 0.2686(2) 0.75418(15) 0.70325(13) 0.0190(7) Uani 1 1 d . . .
H13 H 0.2667 0.7111 0.7169 0.023 Uiso 1 1 calc R . .
O14 O 0.4469(2) 0.73097(18) 0.66080(16) 0.0295(9) Uani 1 1 d . . .
O15 O 0.4822(2) 0.85193(18) 0.67023(15) 0.0287(8) Uani 1 1 d . . .
O16 O 0.4233(2) 0.78424(17) 0.75909(15) 0.0254(8) Uani 1 1 d . . .
O17 O 0.4729(2) 0.90165(18) 0.79600(16) 0.0296(9) Uani 1 1 d . . .
O18 O 0.3176(2) 0.86753(15) 0.73214(13) 0.0160(7) Uani 1 1 d . . .
O19 O 0.4370(2) 0.81072(18) 0.86658(15) 0.0305(9) Uani 1 1 d . . .
O20 O 0.2633(2) 0.79788(15) 0.81406(14) 0.0193(7) Uani 1 1 d . . .
H20 H 0.2621 0.7539 0.8254 0.023 Uiso 1 1 calc R . .
O21 O 0.3102(2) 0.90134(16) 0.84133(14) 0.0223(8) Uani 1 1 d . . .
O22 O 0.1583(2) 0.93840(18) 0.88958(15) 0.0277(8) Uani 1 1 d . . .
O23 O 0.2353(2) 0.83474(19) 0.92751(14) 0.0288(9) Uani 1 1 d . . .
O24 O 0.0971(2) 0.82123(16) 0.85801(13) 0.0218(7) Uani 1 1 d . . .
O26 O 0.4576(3) 0.6058(2) 0.6868(3) 0.0722(18) Uani 1 1 d . . .
O27 O 0.0951(3) 0.6528(2) 0.78244(19) 0.0439(11) Uani 1 1 d . . .
O28 O 0.2667(4) 0.6743(3) 0.8039(4) 0.116(3) Uani 1 1 d . . .
O29 O 0.2914(4) 0.5925(2) 0.6443(3) 0.0716(17) Uani 1 1 d . . .
O30 O 0.0819(3) 0.15525(19) 0.69643(16) 0.0407(10) Uani 1 1 d . . .
O31 O 0.2473(3) 0.0547(2) 0.8717(2) 0.0483(12) Uani 1 1 d . . .
O32 O 0.1281(3) 0.11892(19) 0.80153(17) 0.0378(10) Uani 1 1 d . . .
O33 O 0.5902(4) 0.5267(2) 0.6727(3) 0.0793(19) Uani 1 1 d . . .
O34 O 0.4356(5) 0.6600(3) 0.7896(4) 0.120(3) Uani 1 1 d . . .
O35 O 0.1268(3) 0.61846(19) 0.6788(2) 0.0465(12) Uani 1 1 d . . .
O36 O 0.9883(3) 0.54277(19) 0.6478(2) 0.0461(12) Uani 1 1 d . . .
N1 N 0.4452(3) 0.8401(2) 0.49134(17) 0.0251(10) Uani 1 1 d . . .
N2 N 0.4299(3) 0.79234(19) 0.03835(17) 0.0205(9) Uani 1 1 d . . .
N3 N 0.7229(3) 0.9168(2) 0.74760(18) 0.0276(10) Uani 1 1 d . E .
C1 C 0.2094(3) 0.9482(2) 0.70643(19) 0.0188(9) Uani 1 1 d . . .
C2 C 0.1625(3) 0.9103(2) 0.66416(19) 0.0195(10) Uani 1 1 d . . .
H2A H 0.1019 0.9263 0.6597 0.023 Uiso 1 1 calc R . .
H2B H 0.1936 0.9156 0.6298 0.023 Uiso 1 1 calc R . .
C3 C 0.3055(3) 0.9296(2) 0.7127(2) 0.0220(11) Uani 1 1 d . . .
H3A H 0.3353 0.9336 0.6777 0.026 Uiso 1 1 calc R . .
H3B H 0.3345 0.9583 0.7377 0.026 Uiso 1 1 calc R . .
C4 C 0.1598(3) 0.9469(2) 0.7597(2) 0.0204(10) Uani 1 1 d . . .
H4A H 0.1903 0.9742 0.7852 0.024 Uiso 1 1 calc R . .
H4B H 0.0996 0.9634 0.7541 0.024 Uiso 1 1 calc R . .
C5 C 0.2094(3) 1.0155(2) 0.6869(2) 0.0250(11) Uani 1 1 d . . .
H4C H 0.2401 1.0181 0.6526 0.038 Uiso 1 1 calc R . .
H4D H 0.2397 1.0413 0.7131 0.038 Uiso 1 1 calc R . .
H4E H 0.1485 1.0297 0.6827 0.038 Uiso 1 1 calc R . .
C11 C 0.5318(4) 0.8682(3) 0.4712(2) 0.0288(12) Uani 1 1 d . . .
H11A H 0.5645 0.8364 0.4512 0.035 Uiso 1 1 calc R . .
H11B H 0.5173 0.9015 0.4458 0.035 Uiso 1 1 calc R . .
C12 C 0.5922(4) 0.8941(3) 0.5140(2) 0.0308(12) Uani 1 1 d . . .
H12A H 0.5646 0.9306 0.5304 0.037 Uiso 1 1 calc R . .
H12B H 0.6015 0.8631 0.5422 0.037 Uiso 1 1 calc R . .
C13 C 0.6797(4) 0.9116(3) 0.4893(3) 0.0385(15) Uani 1 1 d . . .
H13A H 0.7109 0.8738 0.4782 0.046 Uiso 1 1 calc R . .
H13B H 0.6687 0.9365 0.4570 0.046 Uiso 1 1 calc R . .
C14 C 0.7379(5) 0.9470(3) 0.5265(3) 0.057(2) Uani 1 1 d . . .
H14A H 0.7476 0.9232 0.5590 0.085 Uiso 1 1 calc R . .
H14B H 0.7095 0.9860 0.5355 0.085 Uiso 1 1 calc R . .
H14C H 0.7946 0.9551 0.5091 0.085 Uiso 1 1 calc R . .
C15 C 0.3918(4) 0.8235(3) 0.4424(2) 0.0324(13) Uani 1 1 d . B .
H15A H 0.3779 0.8617 0.4229 0.039 Uiso 1 1 calc R . .
H15B H 0.4293 0.7981 0.4188 0.039 Uiso 1 1 calc R . .
C16 C 0.3076(6) 0.7898(6) 0.4521(3) 0.061(4) Uani 0.70 1 d P . .
H16A H 0.3204 0.7514 0.4716 0.073 Uiso 0.70 1 calc PR A 1
H16B H 0.2686 0.8152 0.4748 0.073 Uiso 0.70 1 calc PR A 1
C17 C 0.2613(6) 0.7750(4) 0.4020(3) 0.068(3) Uani 1 1 d . B 1
H17A H 0.2286 0.8121 0.3908 0.082 Uiso 1 1 calc R B 1
H17B H 0.3068 0.7673 0.3745 0.082 Uiso 1 1 calc R B 1
C18 C 0.1995(8) 0.7235(5) 0.4005(4) 0.054(3) Uani 0.70 1 d P B 1
H18A H 0.1680 0.7211 0.4345 0.081 Uiso 0.70 1 calc PR B 1
H18B H 0.2320 0.6854 0.3945 0.081 Uiso 0.70 1 calc PR B 1
H18C H 0.1570 0.7297 0.3716 0.081 Uiso 0.70 1 calc PR B 1
C18' C 0.2690(13) 0.7148(9) 0.4039(8) 0.031(4) Uiso 0.30 1 d P C 2
C19 C 0.3960(4) 0.8843(2) 0.5270(2) 0.0264(11) Uani 1 1 d . . .
H19A H 0.4316 0.8907 0.5596 0.032 Uiso 1 1 calc R . .
H19B H 0.3401 0.8646 0.5380 0.032 Uiso 1 1 calc R . .
C20 C 0.3742(4) 0.9467(3) 0.5035(2) 0.0304(12) Uani 1 1 d . . .
H20A H 0.4288 0.9667 0.4906 0.036 Uiso 1 1 calc R . .
H20B H 0.3336 0.9418 0.4729 0.036 Uiso 1 1 calc R . .
C21 C 0.3314(5) 0.9861(3) 0.5457(3) 0.0446(17) Uani 1 1 d . . .
H21A H 0.3668 0.9835 0.5788 0.053 Uiso 1 1 calc R . .
H21B H 0.2721 0.9695 0.5536 0.053 Uiso 1 1 calc R . .
C22 C 0.3221(4) 1.0528(3) 0.5303(3) 0.0422(16) Uani 1 1 d . . .
H22A H 0.2863 1.0561 0.4980 0.063 Uiso 1 1 calc R . .
H22B H 0.3807 1.0703 0.5238 0.063 Uiso 1 1 calc R . .
H22C H 0.2934 1.0753 0.5594 0.063 Uiso 1 1 calc R . .
C23 C 0.4642(4) 0.7838(3) 0.5260(2) 0.0284(12) Uani 1 1 d . . .
H23A H 0.4943 0.7974 0.5590 0.034 Uiso 1 1 calc R . .
H23B H 0.4074 0.7650 0.5366 0.034 Uiso 1 1 calc R . .
C24 C 0.5210(4) 0.7348(2) 0.4989(2) 0.0314(12) Uani 1 1 d . . .
H24A H 0.5824 0.7497 0.4953 0.038 Uiso 1 1 calc R . .
H24B H 0.4978 0.7261 0.4628 0.038 Uiso 1 1 calc R . .
C25 C 0.5192(4) 0.6759(3) 0.5330(2) 0.0360(14) Uani 1 1 d . . .
H25A H 0.5695 0.6494 0.5227 0.043 Uiso 1 1 calc R . .
H25B H 0.5264 0.6869 0.5710 0.043 Uiso 1 1 calc R . .
C26 C 0.4326(5) 0.6398(3) 0.5260(4) 0.057(2) Uani 1 1 d . . .
H26A H 0.4236 0.6306 0.4881 0.086 Uiso 1 1 calc R . .
H26B H 0.3832 0.6645 0.5391 0.086 Uiso 1 1 calc R . .
H26C H 0.4359 0.6015 0.5462 0.086 Uiso 1 1 calc R . .
C27 C 0.3586(3) 0.7968(2) 0.08090(19) 0.0206(10) Uani 1 1 d . . .
H27A H 0.3718 0.7661 0.1089 0.025 Uiso 1 1 calc R . .
H27B H 0.3627 0.8378 0.0976 0.025 Uiso 1 1 calc R . .
C28 C 0.2650(3) 0.7874(3) 0.0631(2) 0.0248(11) Uani 1 1 d . . .
H28A H 0.2576 0.7453 0.0491 0.030 Uiso 1 1 calc R . .
H28B H 0.2504 0.8167 0.0343 0.030 Uiso 1 1 calc R . .
C29 C 0.2040(4) 0.7973(3) 0.1105(2) 0.0322(12) Uani 1 1 d . . .
H29A H 0.2192 0.7672 0.1385 0.039 Uiso 1 1 calc R . .
H29B H 0.2152 0.8387 0.1253 0.039 Uiso 1 1 calc R . .
C30 C 0.1076(4) 0.7918(3) 0.0982(3) 0.0440(16) Uani 1 1 d . . .
H30A H 0.0944 0.7497 0.0870 0.066 Uiso 1 1 calc R . .
H30B H 0.0921 0.8202 0.0695 0.066 Uiso 1 1 calc R . .
H30C H 0.0731 0.8017 0.1301 0.066 Uiso 1 1 calc R . .
C31 C 0.4250(3) 0.7316(2) 0.0093(2) 0.0248(11) Uani 1 1 d . . .
H31A H 0.4714 0.7308 -0.0184 0.030 Uiso 1 1 calc R . .
H31B H 0.3673 0.7290 -0.0091 0.030 Uiso 1 1 calc R . .
C32 C 0.4357(4) 0.6750(2) 0.0445(2) 0.0293(12) Uani 1 1 d . . .
H32A H 0.3904 0.6752 0.0729 0.035 Uiso 1 1 calc R . .
H32B H 0.4945 0.6754 0.0616 0.035 Uiso 1 1 calc R . .
C33 C 0.4257(4) 0.6175(3) 0.0103(2) 0.0317(13) Uani 1 1 d . . .
H33A H 0.3652 0.6159 -0.0046 0.038 Uiso 1 1 calc R . .
H33B H 0.4677 0.6193 -0.0199 0.038 Uiso 1 1 calc R . .
C34 C 0.4430(4) 0.5596(3) 0.0427(3) 0.0399(15) Uani 1 1 d . . .
H34A H 0.3976 0.5554 0.0704 0.060 Uiso 1 1 calc R . .
H34B H 0.5012 0.5623 0.0595 0.060 Uiso 1 1 calc R . .
H34C H 0.4412 0.5238 0.0192 0.060 Uiso 1 1 calc R . .
C35 C 0.5173(3) 0.7994(3) 0.0676(2) 0.0257(11) Uani 1 1 d . . .
H35A H 0.5184 0.8403 0.0847 0.031 Uiso 1 1 calc R . .
H35B H 0.5198 0.7684 0.0964 0.031 Uiso 1 1 calc R . .
C36 C 0.5993(3) 0.7929(3) 0.0336(3) 0.0367(14) Uani 1 1 d . . .
H36A H 0.5946 0.8200 0.0020 0.044 Uiso 1 1 calc R . .
H36B H 0.6046 0.7501 0.0209 0.044 Uiso 1 1 calc R . .
C37 C 0.6820(4) 0.8103(3) 0.0662(3) 0.0434(17) Uani 1 1 d . . .
H37A H 0.6794 0.7895 0.1012 0.052 Uiso 1 1 calc R . .
H37B H 0.7351 0.7953 0.0473 0.052 Uiso 1 1 calc R . .
C38 C 0.6905(4) 0.8797(3) 0.0751(3) 0.0527(19) Uani 1 1 d . . .
H38A H 0.6409 0.8942 0.0967 0.079 Uiso 1 1 calc R . .
H38B H 0.6901 0.9008 0.0406 0.079 Uiso 1 1 calc R . .
H38C H 0.7460 0.8884 0.0936 0.079 Uiso 1 1 calc R . .
C39 C 0.4177(3) 0.8413(2) -0.0042(2) 0.0245(11) Uani 1 1 d . . .
H39A H 0.4615 0.8338 -0.0327 0.029 Uiso 1 1 calc R . .
H39B H 0.3585 0.8358 -0.0201 0.029 Uiso 1 1 calc R . .
C40 C 0.4262(4) 0.9069(3) 0.0131(2) 0.0296(12) Uani 1 1 d . . .
H40A H 0.4871 0.9148 0.0256 0.036 Uiso 1 1 calc R . .
H40B H 0.3853 0.9151 0.0430 0.036 Uiso 1 1 calc R . .
C41 C 0.4046(4) 0.9493(3) -0.0337(2) 0.0371(14) Uani 1 1 d . . .
H41A H 0.4460 0.9409 -0.0633 0.045 Uiso 1 1 calc R . .
H41B H 0.3442 0.9404 -0.0464 0.045 Uiso 1 1 calc R . .
C42 C 0.4108(6) 1.0160(3) -0.0188(3) 0.064(2) Uani 1 1 d . . .
H42A H 0.4698 1.0248 -0.0049 0.096 Uiso 1 1 calc R . .
H42B H 0.3667 1.0254 0.0086 0.096 Uiso 1 1 calc R . .
H42C H 0.3997 1.0413 -0.0504 0.096 Uiso 1 1 calc R . .
C43 C 0.8043(3) 0.9551(3) 0.7372(2) 0.0313(13) Uani 1 1 d . . .
H43A H 0.8521 0.9404 0.7609 0.038 Uiso 1 1 calc R . .
H43B H 0.7913 0.9981 0.7473 0.038 Uiso 1 1 calc R . .
C44 C 0.8380(4) 0.9546(3) 0.6804(3) 0.0362(14) Uani 1 1 d . . .
H44A H 0.8520 0.9119 0.6698 0.043 Uiso 1 1 calc R . .
H44B H 0.7914 0.9700 0.6563 0.043 Uiso 1 1 calc R . .
C45 C 0.9196(4) 0.9939(3) 0.6745(3) 0.0342(14) Uani 1 1 d . . .
H45A H 0.9048 1.0368 0.6838 0.041 Uiso 1 1 calc R . .
H45B H 0.9651 0.9796 0.6999 0.041 Uiso 1 1 calc R . .
C46 C 0.9568(4) 0.9920(3) 0.6186(3) 0.0437(16) Uani 1 1 d . . .
H46A H 0.9115 1.0050 0.5932 0.066 Uiso 1 1 calc R . .
H46B H 0.9756 0.9501 0.6103 0.066 Uiso 1 1 calc R . .
H46C H 1.0076 1.0197 0.6162 0.066 Uiso 1 1 calc R . .
C47 C 0.6904(4) 0.9279(3) 0.8046(2) 0.0406(15) Uani 1 1 d . . .
H47A H 0.6843 0.9726 0.8099 0.049 Uiso 1 1 calc R . .
H47B H 0.6308 0.9097 0.8080 0.049 Uiso 1 1 calc R . .
C48 C 0.7478(4) 0.9025(4) 0.8493(3) 0.052(2) Uani 1 1 d . . .
H48A H 0.7480 0.8571 0.8483 0.062 Uiso 1 1 calc R . .
H48B H 0.8092 0.9172 0.8454 0.062 Uiso 1 1 calc R . .
C49 C 0.7088(7) 0.9249(5) 0.9014(4) 0.087(3) Uiso 1 1 d . . .
H49A H 0.7393 0.9017 0.9299 0.105 Uiso 1 1 calc R . .
H49B H 0.7281 0.9681 0.9052 0.105 Uiso 1 1 calc R . .
C50 C 0.6269(8) 0.9243(6) 0.9136(5) 0.078(4) Uiso 0.70 1 d P . .
H50A H 0.6046 0.8822 0.9116 0.116 Uiso 1 1 calc R . .
H50B H 0.5942 0.9502 0.8886 0.116 Uiso 1 1 calc R . .
H50C H 0.6192 0.9399 0.9499 0.116 Uiso 1 1 calc R . .
C51 C 0.6479(3) 0.9313(3) 0.7094(3) 0.0351(14) Uani 1 1 d . . .
H51A H 0.6674 0.9212 0.6728 0.042 Uiso 1 1 calc R D 1
H51B H 0.5975 0.9043 0.7180 0.042 Uiso 1 1 calc R D 1
C52 C 0.6161(5) 0.9973(3) 0.7101(4) 0.061(2) Uani 1 1 d D E 1
H52A H 0.6654 1.0251 0.7006 0.073 Uiso 1 1 calc R E 1
H52B H 0.5956 1.0081 0.7464 0.073 Uiso 1 1 calc R E 1
C53 C 0.5404(5) 1.0055(4) 0.6702(5) 0.092(4) Uani 1 1 d D E 1
H53A H 0.5069 0.9667 0.6675 0.111 Uiso 1 1 calc R E 1
H53B H 0.4997 1.0376 0.6834 0.111 Uiso 1 1 calc R E 1
C54 C 0.5704(12) 1.0213(9) 0.6219(6) 0.071(5) Uiso 0.50 1 d PD E 1
H54A H 0.5973 0.9855 0.6048 0.106 Uiso 0.50 1 calc PR E 1
H54B H 0.6146 1.0538 0.6256 0.106 Uiso 0.50 1 calc PR E 1
H54C H 0.5213 1.0362 0.6001 0.106 Uiso 0.50 1 calc PR E 1
C54' C 0.5122(16) 1.0661(9) 0.6517(10) 0.052(6) Uiso 0.30 1 d PD F 2
C55 C 0.7487(3) 0.8495(3) 0.7404(2) 0.0277(12) Uani 1 1 d . . .
H55A H 0.7714 0.8442 0.7037 0.033 Uiso 1 1 calc R E .
H55B H 0.7979 0.8405 0.7651 0.033 Uiso 1 1 calc R . .
C56 C 0.6771(4) 0.8019(3) 0.7495(2) 0.0334(13) Uani 1 1 d D E .
H56A H 0.6517 0.8067 0.7856 0.040 Uiso 1 1 calc R . .
H56B H 0.6292 0.8073 0.7231 0.040 Uiso 1 1 calc R . .
C57 C 0.7174(4) 0.7391(3) 0.7437(2) 0.0380(14) Uani 1 1 d D . .
H57A H 0.7581 0.7319 0.7739 0.046 Uiso 1 1 calc R E .
H57B H 0.7525 0.7378 0.7105 0.046 Uiso 1 1 calc R . .
C58 C 0.6496(5) 0.6885(3) 0.7423(3) 0.0538(19) Uani 1 1 d D E .
H58A H 0.6145 0.6895 0.7751 0.081 Uiso 1 1 calc R . .
H58B H 0.6794 0.6488 0.7393 0.081 Uiso 1 1 calc R . .
H58C H 0.6107 0.6943 0.7115 0.081 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O5 1.711(3) . ?
Mo1 O3 1.716(4) . ?
Mo1 O24 1.911(3) . ?
Mo1 O4 1.928(3) . ?
Mo1 O2 2.287(3) . ?
Mo1 O1 2.353(3) . ?
Mo2 O7 1.698(4) . ?
Mo2 O6 1.709(4) . ?
Mo2 O4 1.919(3) . ?
Mo2 O8 1.942(4) . ?
Mo2 O2 2.303(3) . ?
Mo2 O9 2.357(3) . ?
Mo3 O10 1.693(4) . ?
Mo3 O11 1.706(4) . ?
Mo3 O12 1.922(3) . ?
Mo3 O8 1.934(3) . ?
Mo3 O9 2.320(3) . ?
Mo3 O13 2.332(3) . ?
Mo4 O15 1.695(4) . ?
Mo4 O14 1.707(4) . ?
Mo4 O12 1.918(3) . ?
Mo4 O16 1.923(4) . ?
Mo4 O13 2.327(3) . ?
Mo4 O18 2.338(3) . ?
Mo5 O19 1.696(4) . ?
Mo5 O17 1.708(4) . ?
Mo5 O21 1.926(4) . ?
Mo5 O16 1.938(4) . ?
Mo5 O20 2.291(3) . ?
Mo5 O18 2.376(3) . ?
Mo6 O23 1.701(4) . ?
Mo6 O22 1.712(4) . ?
Mo6 O21 1.924(3) . ?
Mo6 O24 1.934(3) . ?
Mo6 O20 2.302(3) . ?
Mo6 O1 2.348(3) . ?
Cr1 O1 1.960(3) . ?
Cr1 O9 1.966(3) . ?
Cr1 O18 1.967(3) . ?
Cr1 O13 1.969(3) . ?
Cr1 O2 1.976(3) . ?
Cr1 O20 1.977(3) . ?
O1 C4 1.438(6) . ?
O9 C2 1.461(6) . ?
O18 C3 1.451(6) . ?
N1 C19 1.512(6) . ?
N1 C15 1.514(7) . ?
N1 C23 1.534(7) . ?
N1 C11 1.535(6) . ?
N2 C31 1.515(6) . ?
N2 C39 1.521(6) . ?
N2 C27 1.523(6) . ?
N2 C35 1.524(6) . ?
N3 C43 1.513(7) . ?
N3 C51 1.521(7) . ?
N3 C47 1.531(7) . ?
N3 C55 1.531(7) . ?
C1 C2 1.521(6) . ?
C1 C3 1.521(7) . ?
C1 C4 1.534(7) . ?
C1 C5 1.548(6) . ?
C11 C12 1.521(8) . ?
C12 C13 1.514(8) . ?
C13 C14 1.498(9) . ?
C15 C16 1.493(9) . ?
C16 C17 1.477(10) . ?
C17 C18 1.462(11) . ?
C19 C20 1.521(7) . ?
C20 C21 1.510(8) . ?
C21 C22 1.511(8) . ?
C23 C24 1.532(7) . ?
C24 C25 1.544(8) . ?
C25 C26 1.541(9) . ?
C27 C28 1.501(7) . ?
C28 C29 1.522(7) . ?
C29 C30 1.500(8) . ?
C31 C32 1.526(7) . ?
C32 C33 1.528(7) . ?
C33 C34 1.525(9) . ?
C35 C36 1.516(7) . ?
C36 C37 1.544(8) . ?
C37 C38 1.537(9) . ?
C39 C40 1.501(7) . ?
C40 C41 1.530(7) . ?
C41 C42 1.505(9) . ?
C43 C44 1.516(8) . ?
C44 C45 1.513(8) . ?
C45 C46 1.513(9) . ?
C47 C48 1.525(9) . ?
C48 C49 1.517(11) . ?
C49 C50 1.279(15) . ?
C51 C52 1.519(8) . ?
C52 C53 1.534(9) . ?
C53 C54 1.340(14) . ?
C55 C56 1.520(7) . ?
C56 C57 1.506(8) . ?
C57 C58 1.510(8) . ?

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
O5 Mo1 O3 106.07(17) . . ?
O5 Mo1 O24 99.22(16) . . ?
O3 Mo1 O24 101.72(16) . . ?
O5 Mo1 O4 101.00(16) . . ?
O3 Mo1 O4 96.58(16) . . ?
O24 Mo1 O4 147.69(14) . . ?
O5 Mo1 O2 93.95(15) . . ?
O3 Mo1 O2 158.57(15) . . ?
O24 Mo1 O2 82.10(13) . . ?
O4 Mo1 O2 71.63(13) . . ?
O5 Mo1 O1 162.46(15) . . ?
O3 Mo1 O1 90.59(14) . . ?
O24 Mo1 O1 71.42(13) . . ?
O4 Mo1 O1 82.08(12) . . ?
O2 Mo1 O1 70.45(11) . . ?
O7 Mo2 O6 105.66(18) . . ?
O7 Mo2 O4 97.07(16) . . ?
O6 Mo2 O4 103.40(16) . . ?
O7 Mo2 O8 100.99(16) . . ?
O6 Mo2 O8 97.88(16) . . ?
O4 Mo2 O8 147.12(14) . . ?
O7 Mo2 O2 160.27(15) . . ?
O6 Mo2 O2 92.80(15) . . ?
O4 Mo2 O2 71.39(13) . . ?
O8 Mo2 O2 82.92(13) . . ?
O7 Mo2 O9 93.15(15) . . ?
O6 Mo2 O9 159.76(15) . . ?
O4 Mo2 O9 81.13(12) . . ?
O8 Mo2 O9 70.71(12) . . ?
O2 Mo2 O9 69.69(11) . . ?
O10 Mo3 O11 105.8(2) . . ?
O10 Mo3 O12 96.84(16) . . ?
O11 Mo3 O12 102.21(17) . . ?
O10 Mo3 O8 102.76(17) . . ?
O11 Mo3 O8 97.01(17) . . ?
O12 Mo3 O8 147.57(14) . . ?
O10 Mo3 O9 90.62(16) . . ?
O11 Mo3 O9 161.99(17) . . ?
O12 Mo3 O9 82.63(13) . . ?
O8 Mo3 O9 71.69(13) . . ?
O10 Mo3 O13 158.32(16) . . ?
O11 Mo3 O13 94.49(17) . . ?
O12 Mo3 O13 71.02(13) . . ?
O8 Mo3 O13 81.73(13) . . ?
O9 Mo3 O13 70.45(11) . . ?
O15 Mo4 O14 105.25(18) . . ?
O15 Mo4 O12 97.08(17) . . ?
O14 Mo4 O12 102.43(17) . . ?
O15 Mo4 O16 102.22(17) . . ?
O14 Mo4 O16 98.35(17) . . ?
O12 Mo4 O16 146.70(15) . . ?
O15 Mo4 O13 160.52(15) . . ?
O14 Mo4 O13 92.70(15) . . ?
O12 Mo4 O13 71.19(13) . . ?
O16 Mo4 O13 82.19(14) . . ?
O15 Mo4 O18 92.97(15) . . ?
O14 Mo4 O18 160.87(15) . . ?
O12 Mo4 O18 80.64(13) . . ?
O16 Mo4 O18 71.58(13) . . ?
O13 Mo4 O18 70.19(11) . . ?
O19 Mo5 O17 105.77(19) . . ?
O19 Mo5 O21 102.56(17) . . ?
O17 Mo5 O21 96.55(17) . . ?
O19 Mo5 O16 98.92(17) . . ?
O17 Mo5 O16 101.41(17) . . ?
O21 Mo5 O16 146.97(14) . . ?
O19 Mo5 O20 94.63(16) . . ?
O17 Mo5 O20 158.14(15) . . ?
O21 Mo5 O20 70.90(13) . . ?
O16 Mo5 O20 82.69(14) . . ?
O19 Mo5 O18 162.14(16) . . ?
O17 Mo5 O18 90.70(15) . . ?
O21 Mo5 O18 81.90(13) . . ?
O16 Mo5 O18 70.47(13) . . ?
O20 Mo5 O18 70.25(11) . . ?
O23 Mo6 O22 105.55(19) . . ?
O23 Mo6 O21 103.14(16) . . ?
O22 Mo6 O21 96.91(17) . . ?
O23 Mo6 O24 97.78(16) . . ?
O22 Mo6 O24 101.82(17) . . ?
O21 Mo6 O24 146.95(14) . . ?
O23 Mo6 O20 95.43(16) . . ?
O22 Mo6 O20 157.76(16) . . ?
O21 Mo6 O20 70.68(13) . . ?
O24 Mo6 O20 82.19(13) . . ?
O23 Mo6 O1 162.68(16) . . ?
O22 Mo6 O1 90.06(15) . . ?
O21 Mo6 O1 81.91(13) . . ?
O24 Mo6 O1 71.17(12) . . ?
O20 Mo6 O1 70.34(12) . . ?
O1 Cr1 O9 91.82(13) . . ?
O1 Cr1 O18 92.36(13) . . ?
O9 Cr1 O18 92.47(14) . . ?
O1 Cr1 O13 177.16(15) . . ?
O9 Cr1 O13 85.99(14) . . ?
O18 Cr1 O13 85.93(14) . . ?
O1 Cr1 O2 85.69(14) . . ?
O9 Cr1 O2 85.00(13) . . ?
O18 Cr1 O2 176.75(14) . . ?
O13 Cr1 O2 95.91(14) . . ?
O1 Cr1 O20 85.75(14) . . ?
O9 Cr1 O20 176.99(15) . . ?
O18 Cr1 O20 85.87(13) . . ?
O13 Cr1 O20 96.39(14) . . ?
O2 Cr1 O20 96.57(13) . . ?
C4 O1 Cr1 117.2(3) . . ?
C4 O1 Mo6 120.0(3) . . ?
Cr1 O1 Mo6 101.37(13) . . ?
C4 O1 Mo1 121.6(3) . . ?
Cr1 O1 Mo1 100.99(13) . . ?
Mo6 O1 Mo1 90.76(11) . . ?
Cr1 O2 Mo1 102.83(14) . . ?
Cr1 O2 Mo2 103.41(14) . . ?
Mo1 O2 Mo2 92.59(12) . . ?
Mo2 O4 Mo1 119.18(17) . . ?
Mo3 O8 Mo2 120.32(18) . . ?
C2 O9 Cr1 116.3(3) . . ?
C2 O9 Mo3 119.7(3) . . ?
Cr1 O9 Mo3 102.04(13) . . ?
C2 O9 Mo2 120.7(3) . . ?
Cr1 O9 Mo2 101.85(14) . . ?
Mo3 O9 Mo2 91.95(11) . . ?
Mo4 O12 Mo3 121.20(18) . . ?
Cr1 O13 Mo4 102.09(14) . . ?
Cr1 O13 Mo3 101.52(14) . . ?
Mo4 O13 Mo3 91.80(12) . . ?
Mo4 O16 Mo5 121.57(19) . . ?
C3 O18 Cr1 116.6(3) . . ?
C3 O18 Mo4 120.1(3) . . ?
Cr1 O18 Mo4 101.74(14) . . ?
C3 O18 Mo5 121.7(3) . . ?
Cr1 O18 Mo5 100.59(13) . . ?
Mo4 O18 Mo5 91.26(11) . . ?
Cr1 O20 Mo5 103.26(14) . . ?
Cr1 O20 Mo6 102.47(14) . . ?
Mo5 O20 Mo6 93.29(12) . . ?
Mo6 O21 Mo5 120.35(19) . . ?
Mo1 O24 Mo6 120.99(18) . . ?
C19 N1 C15 111.7(4) . . ?
C19 N1 C23 105.5(4) . . ?
C15 N1 C23 111.6(4) . . ?
C19 N1 C11 111.2(4) . . ?
C15 N1 C11 106.6(4) . . ?
C23 N1 C11 110.3(4) . . ?
C31 N2 C39 105.7(4) . . ?
C31 N2 C27 111.0(4) . . ?
C39 N2 C27 111.2(4) . . ?
C31 N2 C35 111.3(4) . . ?
C39 N2 C35 111.9(4) . . ?
C27 N2 C35 105.8(4) . . ?
C43 N3 C51 112.8(5) . . ?
C43 N3 C47 109.7(4) . . ?
C51 N3 C47 108.4(4) . . ?
C43 N3 C55 107.5(4) . . ?
C51 N3 C55 108.4(4) . . ?
C47 N3 C55 110.1(5) . . ?
C2 C1 C3 112.0(4) . . ?
C2 C1 C4 111.6(4) . . ?
C3 C1 C4 112.0(4) . . ?
C2 C1 C5 107.1(4) . . ?
C3 C1 C5 106.6(4) . . ?
C4 C1 C5 107.0(4) . . ?
O9 C2 C1 113.9(4) . . ?
O18 C3 C1 113.9(4) . . ?
O1 C4 C1 113.8(4) . . ?
C12 C11 N1 115.5(4) . . ?
C13 C12 C11 109.4(5) . . ?
C14 C13 C12 113.1(6) . . ?
C16 C15 N1 116.3(5) . . ?
C17 C16 C15 112.1(6) . . ?
C18 C17 C16 119.6(7) . . ?
N1 C19 C20 116.7(4) . . ?
C21 C20 C19 109.4(5) . . ?
C20 C21 C22 114.2(5) . . ?
C24 C23 N1 114.3(4) . . ?
C23 C24 C25 108.9(5) . . ?
C26 C25 C24 112.1(6) . . ?
C28 C27 N2 117.0(4) . . ?
C27 C28 C29 108.8(4) . . ?
C30 C29 C28 114.8(5) . . ?
N2 C31 C32 115.1(4) . . ?
C31 C32 C33 109.2(5) . . ?
C34 C33 C32 111.3(5) . . ?
C36 C35 N2 115.6(4) . . ?
C35 C36 C37 110.1(5) . . ?
C38 C37 C36 112.8(6) . . ?
C40 C39 N2 117.2(4) . . ?
C39 C40 C41 109.7(5) . . ?
C42 C41 C40 112.4(5) . . ?
N3 C43 C44 115.6(4) . . ?
C45 C44 C43 111.2(5) . . ?
C46 C45 C44 112.3(5) . . ?
C48 C47 N3 116.5(5) . . ?
C49 C48 C47 107.2(6) . . ?
C50 C49 C48 125.4(11) . . ?
C52 C51 N3 115.2(5) . . ?
C51 C52 C53 109.9(6) . . ?
C54 C53 C52 111.5(11) . . ?
C56 C55 N3 117.1(4) . . ?
C57 C56 C55 108.5(5) . . ?
C56 C57 C58 113.0(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.62
_refine_diff_density_rms         0.09
_database_code_depnum_ccdc_archive 'CCDC 979555'
#######################################################################
#
#                 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_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H140 Cr Mo6 N5 O28'
_chemical_formula_weight         2055.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   25.2904(16)
_cell_length_b                   13.7087(9)
_cell_length_c                   24.6841(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.966(4)
_cell_angle_gamma                90.00
_cell_volume                     8556.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      ?24.3

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4236
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.8846
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II Quasar CCD'
_diffrn_measurement_method       'ω & π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            61844
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.81
_diffrn_reflns_theta_max         25.50
_reflns_number_total             15863
_reflns_number_gt                12052
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       Apex2
_computing_cell_refinement       Apex2
_computing_data_reduction        Apex2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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)+(0.0600P)²+235.1055P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00137(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15863
_refine_ls_number_parameters     996
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0814
_refine_ls_wR_factor_ref         0.2300
_refine_ls_wR_factor_gt          0.2072
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.88612(4) -0.04809(8) 0.06051(4) 0.0214(3) Uani 0.96 1 d P A 1
Mo2 Mo 0.90940(4) -0.14363(7) -0.06192(4) 0.0210(3) Uani 0.96 1 d P A 1
Mo3 Mo 0.97479(4) 0.09832(7) 0.12044(4) 0.0199(2) Uani 0.96 1 d P . 1
Mo4 Mo 0.40968(4) 0.37573(8) -0.07285(4) 0.0239(3) Uani 0.96 1 d P B 1
Mo5 Mo 0.47196(4) 0.56562(8) -0.12739(4) 0.0230(3) Uani 0.96 1 d P . 1
Mo6 Mo 0.43661(4) 0.31077(8) 0.05460(4) 0.0248(3) Uani 0.96 1 d P B 1
Cr1 Cr 1.0000 0.0000 0.0000 0.0181(5) Uani 1 2 d S . 1
Cr2 Cr 0.5000 0.5000 0.0000 0.0231(6) Uani 1 2 d S . 1
O1 O 0.8373(3) 0.0305(7) 0.0766(4) 0.037(2) Uani 1 1 d . A 1
O2 O 0.8653(3) -0.1597(6) 0.0805(3) 0.0312(19) Uani 1 1 d . A 1
O3 O 0.9591(3) -0.1171(6) 0.0187(3) 0.0235(17) Uani 1 1 d . A 1
O4 O 0.8719(3) -0.0542(6) -0.0169(3) 0.0273(18) Uani 1 1 d . A 1
O5 O 0.8783(3) -0.1203(7) -0.1221(3) 0.034(2) Uani 1 1 d . A 1
O6 O 0.8860(3) -0.2535(7) -0.0412(4) 0.035(2) Uani 1 1 d . A 1
O7 O 0.9645(3) -0.0055(5) -0.0704(3) 0.0209(16) Uani 1 1 d . . 1
O8 O 1.0067(3) 0.0838(6) 0.1813(3) 0.0294(19) Uani 1 1 d . C 1
O9 O 0.9241(3) 0.1759(7) 0.1327(3) 0.033(2) Uani 1 1 d . D 1
O10 O 0.9385(3) -0.0249(6) 0.1168(3) 0.0251(17) Uani 1 1 d . A 1
O11 O 0.9425(3) 0.0759(5) 0.0312(3) 0.0178(15) Uani 1 1 d . A 1
O12 O 0.9781(3) -0.1855(6) -0.0851(3) 0.0257(18) Uani 1 1 d . . 1
O13 O 0.3890(3) 0.3664(7) 0.0016(3) 0.0298(19) Uani 1 1 d . B 1
O14 O 0.3519(3) 0.4190(8) -0.0997(3) 0.037(2) Uani 1 1 d . B 1
O15 O 0.4136(4) 0.2567(7) -0.0926(4) 0.040(2) Uani 1 1 d . B 1
O16 O 0.4607(3) 0.4264(7) -0.1216(3) 0.0295(19) Uani 1 1 d . B 1
O17 O 0.4871(3) 0.3629(6) -0.0182(3) 0.0254(18) Uani 1 1 d . B 1
O18 O 0.4363(3) 0.5320(6) -0.0432(3) 0.0239(17) Uani 1 1 d . B 1
O19 O 0.4119(4) 0.6059(7) -0.1530(4) 0.034(2) Uani 1 1 d . E 1
O20 O 0.5128(4) 0.5615(7) -0.1817(3) 0.035(2) Uani 1 1 d . F 1
O21 O 0.4591(3) 0.4759(6) 0.0653(3) 0.0236(17) Uani 1 1 d . . 1
O22 O 0.5040(3) 0.3193(7) 0.0919(3) 0.0309(19) Uani 1 1 d . . 1
O23 O 0.3944(4) 0.3133(8) 0.1070(3) 0.039(2) Uani 1 1 d . B 1
O24 O 0.4392(4) 0.1928(7) 0.0344(4) 0.042(2) Uani 1 1 d . B 1
O25 O 0.3629(8) 0.7796(16) 0.0253(8) 0.042(6) Uani 0.47(2) 1 d P G 1
H25 H 0.3405 0.7630 0.0016 0.063 Uiso 0.47(2) 1 calc PR G 1
O25' O 0.3219(7) 0.6602(13) 0.0581(8) 0.042(6) Uani 0.53(2) 1 d P G 2
O26 O 1.1231(4) -0.2519(8) 0.0956(5) 0.050(3) Uani 1 1 d . A .
H26 H 1.1377 -0.3069 0.0971 0.075 Uiso 1 1 calc R . .
O27 O 0.7309(5) 0.2473(11) 0.0258(5) 0.077(4) Uani 1 1 d . . .
O28 O 0.1546(9) 0.5553(13) 0.0922(7) 0.128(8) Uani 1 1 d . H 1
N3 N 0.9477(4) 0.8820(8) 0.2762(4) 0.033(2) Uani 1 1 d . . .
N4 N 0.2879(4) 0.0831(8) 0.0065(4) 0.034(3) Uani 1 1 d . . .
N5 N 0.5658(4) 0.6679(8) 0.2651(4) 0.032(2) Uani 1 1 d . . .
N6 N 0.7674(4) 0.3013(10) 0.1051(5) 0.046(3) Uani 1 1 d . . .
N7 N 0.2073(6) 0.4881(11) 0.0288(6) 0.064(4) Uani 1 1 d . H 1
C1 C 0.4162(4) 0.6315(10) 0.0382(5) 0.030(3) Uani 1 1 d . . .
C2 C 0.4200(4) 0.5483(10) 0.0778(5) 0.029(3) Uani 1 1 d . . .
H2A H 0.4281 0.5751 0.1142 0.035 Uiso 1 1 calc R I 1
H2B H 0.3850 0.5160 0.0794 0.035 Uiso 1 1 calc R I 1
C3 C 0.4001(5) 0.5983(10) -0.0186(5) 0.032(3) Uani 1 1 d . B .
H3A H 0.3650 0.5667 -0.0169 0.038 Uiso 1 1 calc R J 1
H3B H 0.3964 0.6566 -0.0420 0.038 Uiso 1 1 calc R J 1
C4 C 0.5327(5) 0.3088(10) -0.0367(5) 0.034(3) Uani 1 1 d . . .
H4A H 0.5249 0.2835 -0.0736 0.040 Uiso 1 1 calc R B 1
H4B H 0.5384 0.2519 -0.0126 0.040 Uiso 1 1 calc R B 1
C5 C 0.3737(5) 0.7029(11) 0.0579(6) 0.039(3) Uani 1 1 d . G 1
H5A H 0.3406 0.6660 0.0631 0.047 Uiso 1 1 calc R G 1
H5B H 0.3851 0.7283 0.0938 0.047 Uiso 1 1 calc R G 1
C6 C 1.0475(5) -0.1731(8) 0.0520(4) 0.025(2) Uani 1 1 d . . .
C7 C 0.9445(5) 0.0869(8) -0.0920(4) 0.024(2) Uani 1 1 d . . .
H7A H 0.9063 0.0800 -0.1006 0.028 Uiso 1 1 calc R . 1
H7B H 0.9627 0.1019 -0.1262 0.028 Uiso 1 1 calc R . 1
C8 C 0.9887(5) -0.1964(8) 0.0430(5) 0.025(2) Uani 1 1 d . . .
H8A H 0.9854 -0.2545 0.0194 0.029 Uiso 1 1 calc R A 1
H8B H 0.9729 -0.2128 0.0783 0.029 Uiso 1 1 calc R A 1
C9 C 0.9226(5) 0.1567(9) -0.0004(5) 0.027(3) Uani 1 1 d . . .
H9A H 0.9246 0.2166 0.0219 0.032 Uiso 1 1 calc R A 1
H9B H 0.8849 0.1448 -0.0096 0.032 Uiso 1 1 calc R A 1
C10 C 1.0706(5) -0.2629(9) 0.0819(5) 0.030(3) Uani 1 1 d . . .
H10A H 1.0502 -0.2745 0.1152 0.037 Uiso 1 1 calc R A .
H10B H 1.0664 -0.3211 0.0584 0.037 Uiso 1 1 calc R . .
C11 C 0.9208(6) 0.7842(9) 0.2664(5) 0.036(3) Uani 1 1 d . . .
H11A H 0.8845 0.7874 0.2807 0.043 Uiso 1 1 calc R . .
H11B H 0.9403 0.7336 0.2872 0.043 Uiso 1 1 calc R . .
C12 C 0.9175(6) 0.7527(11) 0.2071(6) 0.044(3) Uani 1 1 d . . .
C13 C 0.8865(9) 0.6578(13) 0.2036(7) 0.067(5) Uani 1 1 d . . .
H13A H 0.9038 0.6091 0.2276 0.081 Uiso 1 1 calc R . .
H13B H 0.8505 0.6694 0.2174 0.081 Uiso 1 1 calc R . .
C14 C 0.8819(9) 0.6159(12) 0.1472(7) 0.069(5) Uani 1 1 d . . .
H14A H 0.8606 0.6596 0.1243 0.103 Uiso 1 1 calc R . .
H14B H 0.8649 0.5517 0.1488 0.103 Uiso 1 1 calc R . .
H14C H 0.9173 0.6090 0.1321 0.103 Uiso 1 1 calc R . .
C15 C 0.9160(5) 0.9636(10) 0.2496(5) 0.035(3) Uani 1 1 d . . .
H15A H 0.9339 1.0261 0.2580 0.042 Uiso 1 1 calc R . .
H15B H 0.9170 0.9544 0.2099 0.042 Uiso 1 1 calc R . .
C16 C 0.8590(6) 0.9728(11) 0.2655(6) 0.043(3) Uani 1 1 d . . .
H16A H 0.8568 0.9833 0.3051 0.052 Uiso 1 1 calc R . .
H16B H 0.8397 0.9121 0.2563 0.052 Uiso 1 1 calc R . .
C17 C 0.8342(6) 1.0596(14) 0.2350(10) 0.076(6) Uani 1 1 d . . .
H17A H 0.8559 1.1185 0.2419 0.092 Uiso 1 1 calc R . .
H17B H 0.8346 1.0461 0.1956 0.092 Uiso 1 1 calc R . .
C18 C 0.7783(8) 1.0795(17) 0.2516(12) 0.101(8) Uani 1 1 d . . .
H18A H 0.7725 1.0522 0.2878 0.151 Uiso 1 1 calc R . .
H18B H 0.7537 1.0492 0.2256 0.151 Uiso 1 1 calc R . .
H18C H 0.7722 1.1501 0.2524 0.151 Uiso 1 1 calc R . .
C19 C 1.0022(5) 0.8876(10) 0.2491(5) 0.031(3) Uani 1 1 d . . .
H19A H 0.9973 0.8765 0.2097 0.037 Uiso 1 1 calc R . .
H19B H 1.0166 0.9542 0.2540 0.037 Uiso 1 1 calc R . .
C20 C 1.0419(6) 0.8150(10) 0.2710(6) 0.044(4) Uani 1 1 d . . .
H20A H 1.0256 0.7494 0.2721 0.053 Uiso 1 1 calc R . .
H20B H 1.0523 0.8333 0.3085 0.053 Uiso 1 1 calc R . .
C21 C 1.0908(5) 0.8117(11) 0.2363(6) 0.041(3) Uani 1 1 d . . .
H21A H 1.1161 0.7646 0.2526 0.049 Uiso 1 1 calc R . .
H21B H 1.0805 0.7865 0.2000 0.049 Uiso 1 1 calc R . .
C22 C 1.1189(6) 0.9083(12) 0.2292(6) 0.045(4) Uani 1 1 d . . .
H22A H 1.0950 0.9546 0.2109 0.068 Uiso 1 1 calc R . .
H22B H 1.1504 0.8987 0.2072 0.068 Uiso 1 1 calc R . .
H22C H 1.1294 0.9342 0.2648 0.068 Uiso 1 1 calc R . .
C23 C 0.9518(6) 0.8934(11) 0.3363(5) 0.042(3) Uani 1 1 d . . .
H23A H 0.9725 0.8379 0.3512 0.050 Uiso 1 1 calc R . .
H23B H 0.9159 0.8894 0.3513 0.050 Uiso 1 1 calc R . .
C24 C 0.9774(8) 0.9879(12) 0.3559(7) 0.058(4) Uani 1 1 d . . .
H24A H 0.9531 1.0432 0.3490 0.069 Uiso 1 1 calc R . .
H24B H 1.0103 0.9998 0.3357 0.069 Uiso 1 1 calc R . .
C25 C 0.9903(8) 0.9810(13) 0.4169(7) 0.064(5) Uani 1 1 d . . .
H25A H 0.9985 1.0471 0.4307 0.076 Uiso 1 1 calc R . .
H25B H 0.9585 0.9575 0.4358 0.076 Uiso 1 1 calc R . .
C26 C 1.0359(7) 0.9145(11) 0.4307(6) 0.051(4) Uani 1 1 d . . .
H26A H 1.0264 0.8472 0.4214 0.076 Uiso 1 1 calc R . .
H26B H 1.0440 0.9188 0.4696 0.076 Uiso 1 1 calc R . .
H26C H 1.0669 0.9342 0.4102 0.076 Uiso 1 1 calc R . .
C27 C 0.3421(5) 0.0432(11) -0.0094(6) 0.038(3) Uani 1 1 d . . .
H27A H 0.3650 0.0987 -0.0195 0.046 Uiso 1 1 calc R . .
H27B H 0.3586 0.0111 0.0227 0.046 Uiso 1 1 calc R . .
C28 C 0.3404(6) -0.0292(11) -0.0559(6) 0.044(3) Uani 1 1 d . . .
H28A H 0.3163 -0.0837 -0.0473 0.053 Uiso 1 1 calc R . .
H28B H 0.3269 0.0033 -0.0892 0.053 Uiso 1 1 calc R . .
C29 C 0.3957(6) -0.0679(13) -0.0651(7) 0.055(4) Uani 1 1 d . . .
H29A H 0.4093 -0.0986 -0.0313 0.066 Uiso 1 1 calc R . .
H29B H 0.4194 -0.0131 -0.0742 0.066 Uiso 1 1 calc R . .
C30 C 0.3960(8) -0.1429(13) -0.1109(7) 0.061(5) Uani 1 1 d . . .
H30A H 0.3728 -0.1975 -0.1018 0.091 Uiso 1 1 calc R . .
H30B H 0.4321 -0.1669 -0.1157 0.091 Uiso 1 1 calc R . .
H30C H 0.3833 -0.1122 -0.1445 0.091 Uiso 1 1 calc R . .
C31 C 0.2985(5) 0.1587(11) 0.0505(6) 0.037(3) Uani 1 1 d . . .
H31A H 0.3228 0.1300 0.0780 0.045 Uiso 1 1 calc R . .
H31B H 0.3168 0.2150 0.0341 0.045 Uiso 1 1 calc R . .
C32 C 0.2499(5) 0.1957(10) 0.0787(5) 0.037(3) Uani 1 1 d . . .
H32A H 0.2312 0.1403 0.0955 0.044 Uiso 1 1 calc R . .
H32B H 0.2256 0.2264 0.0518 0.044 Uiso 1 1 calc R . .
C33 C 0.2653(5) 0.2704(12) 0.1224(6) 0.044(4) Uani 1 1 d . . .
H33A H 0.2904 0.2400 0.1486 0.053 Uiso 1 1 calc R . .
H33B H 0.2834 0.3263 0.1053 0.053 Uiso 1 1 calc R . .
C34 C 0.2173(6) 0.3072(13) 0.1524(6) 0.049(4) Uani 1 1 d . . .
H34A H 0.1917 0.3348 0.1264 0.074 Uiso 1 1 calc R . .
H34B H 0.2282 0.3576 0.1784 0.074 Uiso 1 1 calc R . .
H34C H 0.2009 0.2529 0.1717 0.074 Uiso 1 1 calc R . .
C35 C 0.2582(5) 0.1273(10) -0.0410(5) 0.032(3) Uani 1 1 d . . .
H35A H 0.2253 0.1569 -0.0275 0.039 Uiso 1 1 calc R . .
H35B H 0.2479 0.0741 -0.0662 0.039 Uiso 1 1 calc R . .
C36 C 0.2883(5) 0.2055(11) -0.0732(5) 0.038(3) Uani 1 1 d . . .
H36A H 0.2988 0.2592 -0.0485 0.045 Uiso 1 1 calc R . .
H36B H 0.3209 0.1764 -0.0878 0.045 Uiso 1 1 calc R . .
C37 C 0.2554(6) 0.2462(12) -0.1191(6) 0.050(4) Uani 1 1 d . . .
H37A H 0.2745 0.3018 -0.1354 0.060 Uiso 1 1 calc R . .
H37B H 0.2218 0.2713 -0.1048 0.060 Uiso 1 1 calc R . .
C38 C 0.2431(7) 0.1696(14) -0.1637(7) 0.059(4) Uani 1 1 d . . .
H38A H 0.2763 0.1468 -0.1794 0.088 Uiso 1 1 calc R . .
H38B H 0.2209 0.1992 -0.1921 0.088 Uiso 1 1 calc R . .
H38C H 0.2245 0.1142 -0.1478 0.088 Uiso 1 1 calc R . .
C39 C 0.2530(5) 0.0010(10) 0.0271(5) 0.033(3) Uani 1 1 d . . .
H39A H 0.2180 0.0289 0.0354 0.039 Uiso 1 1 calc R . .
H39B H 0.2477 -0.0465 -0.0027 0.039 Uiso 1 1 calc R . .
C40 C 0.2727(4) -0.0539(10) 0.0764(5) 0.035(3) Uani 1 1 d . . .
H40A H 0.3040 -0.0933 0.0669 0.042 Uiso 1 1 calc R . .
H40B H 0.2835 -0.0071 0.1050 0.042 Uiso 1 1 calc R . .
C41 C 0.2299(6) -0.1193(12) 0.0968(6) 0.046(4) Uani 1 1 d . . .
H41A H 0.2169 -0.1605 0.0665 0.056 Uiso 1 1 calc R . .
H41B H 0.2000 -0.0783 0.1086 0.056 Uiso 1 1 calc R . .
C42 C 0.2463(7) -0.1849(13) 0.1432(6) 0.055(4) Uani 1 1 d . . .
H42A H 0.2731 -0.2311 0.1310 0.083 Uiso 1 1 calc R . .
H42B H 0.2154 -0.2210 0.1559 0.083 Uiso 1 1 calc R . .
H42C H 0.2609 -0.1453 0.1729 0.083 Uiso 1 1 calc R . .
C43 C 0.6057(5) 0.6045(10) 0.2361(5) 0.033(3) Uani 1 1 d . . .
H43A H 0.5911 0.5376 0.2329 0.039 Uiso 1 1 calc R . .
H43B H 0.6101 0.6301 0.1989 0.039 Uiso 1 1 calc R . .
C44 C 0.6591(5) 0.5987(11) 0.2632(5) 0.040(3) Uani 1 1 d . . .
H44A H 0.6554 0.5719 0.3001 0.048 Uiso 1 1 calc R . .
H44B H 0.6743 0.6651 0.2664 0.048 Uiso 1 1 calc R . .
C45 C 0.6959(5) 0.5347(12) 0.2312(5) 0.039(3) Uani 1 1 d . . .
H45A H 0.6837 0.4662 0.2337 0.047 Uiso 1 1 calc R . .
H45B H 0.6938 0.5541 0.1926 0.047 Uiso 1 1 calc R . .
C46 C 0.7525(6) 0.5395(13) 0.2499(7) 0.055(4) Uani 1 1 d . . .
H46A H 0.7657 0.6062 0.2454 0.082 Uiso 1 1 calc R . .
H46B H 0.7737 0.4947 0.2283 0.082 Uiso 1 1 calc R . .
H46C H 0.7551 0.5209 0.2882 0.082 Uiso 1 1 calc R . .
C47 C 0.5872(5) 0.7706(9) 0.2722(5) 0.032(3) Uani 1 1 d . . .
H47A H 0.5592 0.8110 0.2885 0.038 Uiso 1 1 calc R . .
H47B H 0.6171 0.7681 0.2985 0.038 Uiso 1 1 calc R . .
C48 C 0.6058(7) 0.8214(11) 0.2220(5) 0.045(4) Uani 1 1 d . . .
H48A H 0.5783 0.8151 0.1931 0.055 Uiso 1 1 calc R . .
H48B H 0.6383 0.7891 0.2092 0.055 Uiso 1 1 calc R . .
C49 C 0.6171(7) 0.9284(14) 0.2318(8) 0.063(5) Uani 1 1 d . . .
H49A H 0.6324 0.9568 0.1986 0.076 Uiso 1 1 calc R . .
H49B H 0.5834 0.9625 0.2386 0.076 Uiso 1 1 calc R . .
C50 C 0.6540(7) 0.9465(14) 0.2780(9) 0.070(5) Uani 1 1 d . . .
H50A H 0.6367 0.9292 0.3119 0.105 Uiso 1 1 calc R . .
H50B H 0.6638 1.0156 0.2788 0.105 Uiso 1 1 calc R . .
H50C H 0.6858 0.9066 0.2739 0.105 Uiso 1 1 calc R . .
C51 C 0.5157(5) 0.6670(11) 0.2307(5) 0.036(3) Uani 1 1 d . . .
H51A H 0.5047 0.5983 0.2256 0.043 Uiso 1 1 calc R . .
H51B H 0.5241 0.6935 0.1946 0.043 Uiso 1 1 calc R . .
C52 C 0.4689(5) 0.7237(11) 0.2525(5) 0.039(3) Uani 1 1 d . . .
H52A H 0.4608 0.7002 0.2894 0.047 Uiso 1 1 calc R . .
H52B H 0.4782 0.7937 0.2551 0.047 Uiso 1 1 calc R . .
C53 C 0.4216(5) 0.7119(11) 0.2169(6) 0.044(4) Uani 1 1 d . . .
H53A H 0.4300 0.7370 0.1804 0.053 Uiso 1 1 calc R . .
H53B H 0.4138 0.6414 0.2132 0.053 Uiso 1 1 calc R . .
C54 C 0.3734(6) 0.7619(16) 0.2358(7) 0.067(5) Uani 1 1 d . . .
H54A H 0.3665 0.7425 0.2732 0.101 Uiso 1 1 calc R . .
H54B H 0.3432 0.7435 0.2125 0.101 Uiso 1 1 calc R . .
H54C H 0.3786 0.8326 0.2341 0.101 Uiso 1 1 calc R . .
C55 C 0.5553(6) 0.6293(13) 0.3212(5) 0.048(4) Uani 1 1 d . L .
H55A H 0.5891 0.6292 0.3421 0.057 Uiso 1 1 calc R . .
H55B H 0.5311 0.6752 0.3394 0.057 Uiso 1 1 calc R . .
C56 C 0.5321(9) 0.5302(15) 0.3240(7) 0.073(6) Uani 1 1 d . . .
H56A H 0.5537 0.4845 0.3026 0.087 Uiso 1 1 calc R K 1
H56B H 0.4960 0.5312 0.3079 0.087 Uiso 1 1 calc R K 1
C57 C 0.5296(10) 0.495(2) 0.3821(10) 0.063(6) Uiso 0.70 1 d P L 1
H57A H 0.5228 0.5507 0.4062 0.075 Uiso 1 1 calc R L 1
H57B H 0.4997 0.4484 0.3854 0.075 Uiso 1 1 calc R L 1
C58 C 0.5723(16) 0.452(3) 0.3978(17) 0.053(10) Uiso 0.40 1 d P L 1
C58' C 0.515(2) 0.407(4) 0.395(2) 0.045(12) Uiso 0.30 1 d P M 2
C59 C 0.7667(7) 0.2496(14) 0.0601(7) 0.061(5) Uani 1 1 d . . .
H59 H 0.7968 0.2103 0.0535 0.073 Uiso 1 1 calc R . .
C60 C 0.8125(8) 0.3021(16) 0.1404(9) 0.081(6) Uani 1 1 d . . .
H60A H 0.8349 0.2457 0.1326 0.121 Uiso 1 1 calc R . .
H60B H 0.8010 0.2989 0.1781 0.121 Uiso 1 1 calc R . .
H60C H 0.8326 0.3623 0.1349 0.121 Uiso 1 1 calc R . .
C61 C 0.7244(8) 0.3645(17) 0.1165(9) 0.079(6) Uani 1 1 d . . .
H61A H 0.6966 0.3565 0.0887 0.118 Uiso 1 1 calc R . .
H61B H 0.7367 0.4323 0.1167 0.118 Uiso 1 1 calc R . .
H61C H 0.7101 0.3483 0.1521 0.118 Uiso 1 1 calc R . .
C62 C 0.2064(15) 0.541(3) 0.074(2) 0.101(16) Uani 0.60(3) 1 d P H 1
H62 H 0.2370 0.5670 0.0913 0.121 Uiso 0.60(3) 1 calc PR H 1
C62' C 0.1545(16) 0.484(3) 0.0539(18) 0.050(12) Uani 0.40(3) 1 d P H 2
C63' C 0.211(2) 0.416(4) -0.015(2) 0.076(16) Uiso 0.40(3) 1 d P H 2
C63 C 0.2619(12) 0.455(2) 0.0107(12) 0.063(9) Uiso 0.60(3) 1 d P H 1
H63A H 0.2867 0.4560 0.0417 0.094 Uiso 0.60(3) 1 calc PR H 1
H63B H 0.2746 0.4982 -0.0177 0.094 Uiso 0.60(3) 1 calc PR H 1
H63C H 0.2595 0.3879 -0.0035 0.094 Uiso 0.60(3) 1 calc PR H 1
C64 C 0.167(2) 0.454(4) -0.008(2) 0.126(19) Uiso 0.60(3) 1 d P H 1
H64A H 0.1322 0.4624 0.0082 0.189 Uiso 0.60(3) 1 calc PR H 1
H64B H 0.1729 0.3854 -0.0164 0.189 Uiso 0.60(3) 1 calc PR H 1
H64C H 0.1683 0.4926 -0.0418 0.189 Uiso 0.60(3) 1 calc PR H 1
C64' C 0.243(3) 0.545(5) 0.050(3) 0.09(2) Uiso 0.40(3) 1 d P H 2
Mo1' Mo 0.9215(17) -0.049(3) 0.0631(15) 0.053(9) Uiso 0.04 1 d P N 2
Mo2' Mo 0.9464(15) -0.147(3) -0.0604(14) 0.044(7) Uiso 0.04 1 d P . 2
Mo3' Mo 1.015(2) 0.105(4) 0.1218(19) 0.073(12) Uiso 0.04 1 d P . 2
Mo4' Mo 0.3730(18) 0.379(3) -0.0715(16) 0.052(9) Uiso 0.04 1 d P O 2
Mo5' Mo 0.427(2) 0.576(4) -0.131(2) 0.066(12) Uiso 0.04 1 d P P 2
Mo6' Mo 0.4010(16) 0.310(3) 0.0584(14) 0.045(8) Uiso 0.04 1 d P Q 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.690(9) . ?
Mo1 O2 1.694(8) . ?
Mo1 O10 1.930(7) . ?
Mo1 O4 1.939(8) . ?
Mo1 O3 2.331(8) . ?
Mo1 O11 2.341(7) . ?
Mo2 O6 1.699(9) . ?
Mo2 O5 1.700(8) . ?
Mo2 O4 1.917(8) . ?
Mo2 O12 1.925(8) . ?
Mo2 O7 2.363(7) . ?
Mo2 O3 2.365(7) . ?
Mo3 O9 1.697(8) . ?
Mo3 O8 1.704(8) . ?
Mo3 O12 1.910(8) 3_755 ?
Mo3 O10 1.924(8) . ?
Mo3 O11 2.357(7) . ?
Mo3 O7 2.359(8) 3_755 ?
Mo4 O14 1.702(9) . ?
Mo4 O15 1.706(10) . ?
Mo4 O16 1.909(8) . ?
Mo4 O13 1.923(8) . ?
Mo4 O18 2.358(8) . ?
Mo4 O17 2.365(7) . ?
Mo5 O20 1.707(8) . ?
Mo5 O19 1.727(9) . ?
Mo5 O22 1.899(9) 3_665 ?
Mo5 O16 1.936(9) . ?
Mo5 O18 2.326(7) . ?
Mo5 O21 2.371(7) 3_665 ?
Mo6 O23 1.691(9) . ?
Mo6 O24 1.694(10) . ?
Mo6 O13 1.921(8) . ?
Mo6 O22 1.927(8) . ?
Mo6 O17 2.334(7) . ?
Mo6 O21 2.347(9) . ?
Cr1 O7 1.945(7) . ?
Cr1 O7 1.945(7) 3_755 ?
Cr1 O11 1.957(7) . ?
Cr1 O11 1.957(7) 3_755 ?
Cr1 O3 1.968(8) 3_755 ?
Cr1 O3 1.968(8) . ?
Cr2 O17 1.958(8) 3_665 ?
Cr2 O17 1.958(8) . ?
Cr2 O21 1.959(7) 3_665 ?
Cr2 O21 1.959(7) . ?
Cr2 O18 1.967(7) . ?
Cr2 O18 1.967(7) 3_665 ?
O3 C8 1.444(13) . ?
O7 C7 1.461(13) . ?
O7 Mo3 2.359(7) 3_755 ?
O11 C9 1.439(13) . ?
O12 Mo3 1.910(8) 3_755 ?
O17 C4 1.452(15) . ?
O18 C3 1.432(15) . ?
O21 C2 1.438(14) . ?
O21 Mo5 2.371(7) 3_665 ?
O22 Mo5 1.899(9) 3_665 ?
O25 C5 1.35(3) . ?
O26 C10 1.374(15) . ?
O27 C59 1.230(19) . ?
O28 C62 1.41(4) . ?
N3 C23 1.494(15) . ?
N3 C15 1.519(16) . ?
N3 C11 1.521(16) . ?
N3 C19 1.544(16) . ?
N4 C35 1.509(17) . ?
N4 C31 1.521(16) . ?
N4 C39 1.523(17) . ?
N4 C27 1.532(17) . ?
N5 C55 1.512(16) . ?
N5 C51 1.514(15) . ?
N5 C47 1.516(17) . ?
N5 C43 1.520(16) . ?
N6 C59 1.32(2) . ?
N6 C61 1.42(2) . ?
N6 C60 1.424(19) . ?
N7 C62 1.33(5) . ?
N7 C64 1.43(5) . ?
N7 C63 1.53(3) . ?
C1 C2 1.504(18) . ?
C1 C3 1.522(16) . ?
C1 C4 1.531(17) 3_665 ?
C1 C5 1.539(18) . ?
C4 C1 1.531(17) 3_665 ?
C6 C9 1.509(16) 3_755 ?
C6 C8 1.534(16) . ?
C6 C10 1.545(16) . ?
C6 C7 1.552(16) 3_755 ?
C7 C6 1.552(16) 3_755 ?
C9 C6 1.509(16) 3_755 ?
C11 C12 1.526(19) . ?
C12 C13 1.52(2) . ?
C13 C14 1.51(2) . ?
C15 C16 1.504(19) . ?
C16 C17 1.54(2) . ?
C17 C18 1.50(3) . ?
C19 C20 1.509(18) . ?
C20 C21 1.52(2) . ?
C21 C22 1.51(2) . ?
C23 C24 1.52(2) . ?
C24 C25 1.54(2) . ?
C25 C26 1.50(2) . ?
C27 C28 1.519(19) . ?
C28 C29 1.517(19) . ?
C29 C30 1.53(2) . ?
C31 C32 1.510(18) . ?
C32 C33 1.533(18) . ?
C33 C34 1.520(18) . ?
C35 C36 1.543(17) . ?
C36 C37 1.50(2) . ?
C37 C38 1.55(2) . ?
C39 C40 1.507(18) . ?
C40 C41 1.50(2) . ?
C41 C42 1.51(2) . ?
C43 C44 1.498(17) . ?
C44 C45 1.512(18) . ?
C45 C46 1.50(2) . ?
C47 C48 1.504(18) . ?
C48 C49 1.51(2) . ?
C49 C50 1.48(3) . ?
C51 C52 1.522(18) . ?
C52 C53 1.482(18) . ?
C53 C54 1.48(2) . ?
C55 C56 1.48(3) . ?
C56 C57 1.52(3) . ?
C57 C58 1.28(5) . ?
Mo2' Mo3' 1.90(6) 3_755 ?
Mo3' Mo2' 1.90(6) 3_755 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O2 106.0(4) . . ?
O1 Mo1 O10 102.7(4) . . ?
O2 Mo1 O10 98.7(4) . . ?
O1 Mo1 O4 97.8(4) . . ?
O2 Mo1 O4 101.2(4) . . ?
O10 Mo1 O4 146.1(3) . . ?
O1 Mo1 O3 161.7(4) . . ?
O2 Mo1 O3 90.9(4) . . ?
O10 Mo1 O3 81.2(3) . . ?
O4 Mo1 O3 71.4(3) . . ?
O1 Mo1 O11 93.5(4) . . ?
O2 Mo1 O11 160.0(3) . . ?
O10 Mo1 O11 71.9(3) . . ?
O4 Mo1 O11 80.3(3) . . ?
O3 Mo1 O11 70.5(3) . . ?
O6 Mo2 O5 105.8(4) . . ?
O6 Mo2 O4 102.3(4) . . ?
O5 Mo2 O4 99.2(4) . . ?
O6 Mo2 O12 98.3(4) . . ?
O5 Mo2 O12 101.7(4) . . ?
O4 Mo2 O12 145.2(3) . . ?
O6 Mo2 O7 161.0(3) . . ?
O5 Mo2 O7 92.1(3) . . ?
O4 Mo2 O7 80.6(3) . . ?
O12 Mo2 O7 71.1(3) . . ?
O6 Mo2 O3 93.8(4) . . ?
O5 Mo2 O3 159.8(4) . . ?
O4 Mo2 O3 71.0(3) . . ?
O12 Mo2 O3 80.0(3) . . ?
O7 Mo2 O3 69.2(3) . . ?
O9 Mo3 O8 105.3(4) . . ?
O9 Mo3 O12 99.7(4) . 3_755 ?
O8 Mo3 O12 100.6(4) . 3_755 ?
O9 Mo3 O10 101.4(4) . . ?
O8 Mo3 O10 99.0(4) . . ?
O12 Mo3 O10 146.1(3) 3_755 . ?
O9 Mo3 O11 89.8(3) . . ?
O8 Mo3 O11 163.7(3) . . ?
O12 Mo3 O11 82.2(3) 3_755 . ?
O10 Mo3 O11 71.6(3) . . ?
O9 Mo3 O7 158.7(3) . 3_755 ?
O8 Mo3 O7 95.5(3) . 3_755 ?
O12 Mo3 O7 71.5(3) 3_755 3_755 ?
O10 Mo3 O7 79.4(3) . 3_755 ?
O11 Mo3 O7 70.1(2) . 3_755 ?
O14 Mo4 O15 106.0(5) . . ?
O14 Mo4 O16 102.3(4) . . ?
O15 Mo4 O16 97.2(4) . . ?
O14 Mo4 O13 98.6(4) . . ?
O15 Mo4 O13 103.1(4) . . ?
O16 Mo4 O13 145.4(3) . . ?
O14 Mo4 O18 92.5(4) . . ?
O15 Mo4 O18 160.0(4) . . ?
O16 Mo4 O18 70.9(3) . . ?
O13 Mo4 O18 81.0(3) . . ?
O14 Mo4 O17 161.0(4) . . ?
O15 Mo4 O17 92.3(4) . . ?
O16 Mo4 O17 79.9(3) . . ?
O13 Mo4 O17 71.7(3) . . ?
O18 Mo4 O17 70.2(3) . . ?
O20 Mo5 O19 105.3(4) . . ?
O20 Mo5 O22 101.3(4) . 3_665 ?
O19 Mo5 O22 100.2(4) . 3_665 ?
O20 Mo5 O16 96.8(4) . . ?
O19 Mo5 O16 102.3(4) . . ?
O22 Mo5 O16 146.2(3) 3_665 . ?
O20 Mo5 O18 160.8(4) . . ?
O19 Mo5 O18 92.2(4) . . ?
O22 Mo5 O18 83.1(3) 3_665 . ?
O16 Mo5 O18 71.2(3) . . ?
O20 Mo5 O21 93.0(3) . 3_665 ?
O19 Mo5 O21 161.2(4) . 3_665 ?
O22 Mo5 O21 71.0(3) 3_665 3_665 ?
O16 Mo5 O21 79.8(3) . 3_665 ?
O18 Mo5 O21 70.6(3) . 3_665 ?
O23 Mo6 O24 105.8(5) . . ?
O23 Mo6 O13 96.7(4) . . ?
O24 Mo6 O13 101.9(4) . . ?
O23 Mo6 O22 101.4(4) . . ?
O24 Mo6 O22 99.2(4) . . ?
O13 Mo6 O22 147.2(4) . . ?
O23 Mo6 O17 160.6(4) . . ?
O24 Mo6 O17 92.4(4) . . ?
O13 Mo6 O17 72.4(3) . . ?
O22 Mo6 O17 81.9(3) . . ?
O23 Mo6 O21 92.8(4) . . ?
O24 Mo6 O21 160.6(4) . . ?
O13 Mo6 O21 80.9(3) . . ?
O22 Mo6 O21 71.2(3) . . ?
O17 Mo6 O21 69.9(3) . . ?
O7 Cr1 O7 180.0(4) . 3_755 ?
O7 Cr1 O11 92.1(3) . . ?
O7 Cr1 O11 87.9(3) 3_755 . ?
O7 Cr1 O11 87.9(3) . 3_755 ?
O7 Cr1 O11 92.1(3) 3_755 3_755 ?
O11 Cr1 O11 180.0(6) . 3_755 ?
O7 Cr1 O3 93.3(3) . 3_755 ?
O7 Cr1 O3 86.7(3) 3_755 3_755 ?
O11 Cr1 O3 93.2(3) . 3_755 ?
O11 Cr1 O3 86.8(3) 3_755 3_755 ?
O7 Cr1 O3 86.7(3) . . ?
O7 Cr1 O3 93.3(3) 3_755 . ?
O11 Cr1 O3 86.8(3) . . ?
O11 Cr1 O3 93.2(3) 3_755 . ?
O3 Cr1 O3 180.0(6) 3_755 . ?
O17 Cr2 O17 180.0(4) 3_665 . ?
O17 Cr2 O21 86.5(3) 3_665 3_665 ?
O17 Cr2 O21 93.5(3) . 3_665 ?
O17 Cr2 O21 93.5(3) 3_665 . ?
O17 Cr2 O21 86.5(3) . . ?
O21 Cr2 O21 180.0(3) 3_665 . ?
O17 Cr2 O18 92.4(3) 3_665 . ?
O17 Cr2 O18 87.6(3) . . ?
O21 Cr2 O18 87.4(3) 3_665 . ?
O21 Cr2 O18 92.6(3) . . ?
O17 Cr2 O18 87.6(3) 3_665 3_665 ?
O17 Cr2 O18 92.4(3) . 3_665 ?
O21 Cr2 O18 92.6(3) 3_665 3_665 ?
O21 Cr2 O18 87.4(3) . 3_665 ?
O18 Cr2 O18 180.0(6) . 3_665 ?
C8 O3 Cr1 116.2(6) . . ?
C8 O3 Mo1 122.0(6) . . ?
Cr1 O3 Mo1 101.3(3) . . ?
C8 O3 Mo2 119.9(6) . . ?
Cr1 O3 Mo2 101.7(3) . . ?
Mo1 O3 Mo2 91.2(3) . . ?
Mo2 O4 Mo1 120.9(4) . . ?
C7 O7 Cr1 116.4(6) . . ?
C7 O7 Mo3 120.1(6) . 3_755 ?
Cr1 O7 Mo3 101.2(3) . 3_755 ?
C7 O7 Mo2 121.7(6) . . ?
Cr1 O7 Mo2 102.4(3) . . ?
Mo3 O7 Mo2 90.2(3) 3_755 . ?
Mo3 O10 Mo1 119.9(4) . . ?
C9 O11 Cr1 116.8(6) . . ?
C9 O11 Mo1 121.1(6) . . ?
Cr1 O11 Mo1 101.3(3) . . ?
C9 O11 Mo3 121.2(6) . . ?
Cr1 O11 Mo3 100.9(3) . . ?
Mo1 O11 Mo3 90.5(2) . . ?
Mo3 O12 Mo2 121.5(4) 3_755 . ?
Mo6 O13 Mo4 120.0(4) . . ?
Mo4 O16 Mo5 120.5(4) . . ?
C4 O17 Cr2 115.6(7) . . ?
C4 O17 Mo6 122.2(7) . . ?
Cr2 O17 Mo6 102.0(3) . . ?
C4 O17 Mo4 120.8(7) . . ?
Cr2 O17 Mo4 101.1(3) . . ?
Mo6 O17 Mo4 90.2(3) . . ?
C3 O18 Cr2 115.8(6) . . ?
C3 O18 Mo5 120.9(7) . . ?
Cr2 O18 Mo5 101.6(3) . . ?
C3 O18 Mo4 121.9(7) . . ?
Cr2 O18 Mo4 101.1(3) . . ?
Mo5 O18 Mo4 90.9(3) . . ?
C2 O21 Cr2 115.7(7) . . ?
C2 O21 Mo6 121.6(6) . . ?
Cr2 O21 Mo6 101.6(3) . . ?
C2 O21 Mo5 121.9(6) . 3_665 ?
Cr2 O21 Mo5 100.4(3) . 3_665 ?
Mo6 O21 Mo5 90.9(3) . 3_665 ?
Mo5 O22 Mo6 123.0(5) 3_665 . ?
C23 N3 C15 112.3(11) . . ?
C23 N3 C11 105.9(10) . . ?
C15 N3 C11 110.4(10) . . ?
C23 N3 C19 112.2(10) . . ?
C15 N3 C19 104.2(9) . . ?
C11 N3 C19 112.0(10) . . ?
C35 N4 C31 111.0(10) . . ?
C35 N4 C39 105.8(9) . . ?
C31 N4 C39 111.2(10) . . ?
C35 N4 C27 112.4(10) . . ?
C31 N4 C27 106.2(9) . . ?
C39 N4 C27 110.3(10) . . ?
C55 N5 C51 110.6(10) . . ?
C55 N5 C47 106.7(10) . . ?
C51 N5 C47 111.5(10) . . ?
C55 N5 C43 111.1(10) . . ?
C51 N5 C43 106.7(9) . . ?
C47 N5 C43 110.4(10) . . ?
C59 N6 C61 119.7(14) . . ?
C59 N6 C60 121.2(15) . . ?
C61 N6 C60 118.8(15) . . ?
C62 N7 C64 133(3) . . ?
C62 N7 C63 116(2) . . ?
C64 N7 C63 111(3) . . ?
C2 C1 C3 112.6(11) . . ?
C2 C1 C4 112.1(10) . 3_665 ?
C3 C1 C4 110.6(10) . 3_665 ?
C2 C1 C5 108.3(10) . . ?
C3 C1 C5 107.7(10) . . ?
C4 C1 C5 105.2(11) 3_665 . ?
O21 C2 C1 114.9(9) . . ?
O18 C3 C1 114.7(10) . . ?
O17 C4 C1 114.1(11) . 3_665 ?
O25 C5 C1 116.3(13) . . ?
C9 C6 C8 114.0(10) 3_755 . ?
C9 C6 C10 109.4(10) 3_755 . ?
C8 C6 C10 105.1(9) . . ?
C9 C6 C7 111.2(10) 3_755 3_755 ?
C8 C6 C7 111.5(9) . 3_755 ?
C10 C6 C7 105.0(9) . 3_755 ?
O7 C7 C6 112.8(8) . 3_755 ?
O3 C8 C6 113.4(9) . . ?
O11 C9 C6 113.4(9) . 3_755 ?
O26 C10 C6 112.7(10) . . ?
N3 C11 C12 114.8(10) . . ?
C13 C12 C11 108.5(12) . . ?
C14 C13 C12 114.2(15) . . ?
C16 C15 N3 116.7(11) . . ?
C15 C16 C17 108.8(12) . . ?
C18 C17 C16 112.7(16) . . ?
C20 C19 N3 113.9(11) . . ?
C19 C20 C21 111.2(11) . . ?
C22 C21 C20 115.3(12) . . ?
N3 C23 C24 115.3(12) . . ?
C23 C24 C25 109.9(14) . . ?
C26 C25 C24 114.1(14) . . ?
C28 C27 N4 114.3(11) . . ?
C29 C28 C27 109.1(12) . . ?
C28 C29 C30 111.3(14) . . ?
C32 C31 N4 115.1(10) . . ?
C31 C32 C33 110.5(10) . . ?
C34 C33 C32 111.6(12) . . ?
N4 C35 C36 115.9(10) . . ?
C37 C36 C35 112.1(11) . . ?
C36 C37 C38 112.7(14) . . ?
C40 C39 N4 116.9(10) . . ?
C41 C40 C39 109.9(10) . . ?
C40 C41 C42 115.0(12) . . ?
C44 C43 N5 114.8(10) . . ?
C43 C44 C45 110.9(11) . . ?
C46 C45 C44 114.1(12) . . ?
C48 C47 N5 116.8(10) . . ?
C47 C48 C49 112.2(13) . . ?
C50 C49 C48 113.6(16) . . ?
N5 C51 C52 116.6(10) . . ?
C53 C52 C51 111.1(11) . . ?
C54 C53 C52 115.0(13) . . ?
C56 C55 N5 116.1(13) . . ?
C55 C56 C57 111.2(18) . . ?
C58 C57 C56 113(3) . . ?
O27 C59 N6 126.4(17) . . ?
N7 C62 O28 112(3) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.22
_refine_diff_density_min         -0.93
_refine_diff_density_rms         0.18

#===END
_database_code_depnum_ccdc_archive 'CCDC 979556'
